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 2g00_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQECKDG ECPWQALLIN EENEGFCGGT ILSEFYILTA AHCLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH EKXGRQSTRL KMLEVPYVDR DATA SEQUENCE NSCKLSSSFI ITQNMFCAGT KQEDACQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXCARGKY GIYTKVTAFL KWIDRSMKT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.071 176.117 -0.077 0.000 1.063 16 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 4.955 124.835 119.914 -0.057 0.000 2.370 17 V HA 0.800 4.920 4.120 0.000 0.000 0.279 17 V C 0.936 177.004 176.094 -0.044 0.000 1.029 17 V CA 0.921 63.178 62.300 -0.073 0.000 0.870 17 V CB 0.731 32.537 31.823 -0.028 0.000 0.984 17 V HN 1.204 nan 8.190 nan 0.000 0.451 18 G N 4.225 112.993 108.800 -0.054 0.000 2.512 18 G HA2 0.291 4.251 3.960 0.000 0.000 0.254 18 G HA3 0.291 4.251 3.960 0.000 0.000 0.254 18 G C 0.618 175.499 174.900 -0.032 0.000 1.199 18 G CA -0.283 44.802 45.100 -0.025 0.000 0.941 18 G HN 2.362 nan 8.290 nan 0.000 0.569 19 G N -1.486 107.304 108.800 -0.018 0.000 2.749 19 G HA2 0.375 4.335 3.960 0.000 0.000 0.242 19 G HA3 0.375 4.335 3.960 0.000 0.000 0.242 19 G C -0.092 174.789 174.900 -0.033 0.000 1.364 19 G CA 1.433 46.520 45.100 -0.023 0.000 0.888 19 G HN 2.169 nan 8.290 nan 0.000 0.566 20 Q N -0.272 119.504 119.800 -0.040 0.000 2.413 20 Q HA 0.613 4.953 4.340 0.000 0.000 0.276 20 Q C -0.047 175.911 176.000 -0.070 0.000 1.099 20 Q CA -0.843 54.933 55.803 -0.046 0.000 0.814 20 Q CB 1.883 30.601 28.738 -0.034 0.000 1.379 20 Q HN 0.926 nan 8.270 nan 0.000 0.436 21 E N 0.711 120.868 120.200 -0.072 0.000 2.413 21 E HA 0.097 4.447 4.350 0.000 0.000 0.263 21 E C -0.806 175.733 176.600 -0.103 0.000 1.015 21 E CA -0.324 56.019 56.400 -0.094 0.000 0.916 21 E CB 0.649 30.306 29.700 -0.072 0.000 0.947 21 E HN 0.603 nan 8.360 nan 0.000 0.440 22 C N 6.007 125.222 119.300 -0.141 0.000 2.576 22 C HA 0.237 4.697 4.460 0.000 0.000 0.401 22 C C 0.363 175.279 174.990 -0.123 0.000 1.314 22 C CA -0.785 58.145 59.018 -0.147 0.000 1.855 22 C CB -0.401 27.219 27.740 -0.200 0.000 2.537 22 C HN 0.600 nan 8.230 nan 0.000 0.578 23 K N 1.640 121.976 120.400 -0.107 0.000 2.098 23 K HA 0.168 4.488 4.320 0.000 0.000 0.244 23 K C 0.097 176.636 176.600 -0.102 0.000 1.014 23 K CA -0.499 55.736 56.287 -0.086 0.000 0.917 23 K CB 0.378 32.839 32.500 -0.065 0.000 1.072 23 K HN 0.614 nan 8.250 nan 0.000 0.477 24 D N 0.682 121.035 120.400 -0.079 0.000 2.661 24 D HA -0.025 4.615 4.640 0.000 0.000 0.244 24 D C 0.927 177.162 176.300 -0.107 0.000 1.196 24 D CA 1.685 55.636 54.000 -0.081 0.000 0.881 24 D CB -0.126 40.641 40.800 -0.055 0.000 1.141 24 D HN 0.700 nan 8.370 nan 0.000 0.530 25 G N 3.697 112.409 108.800 -0.145 0.000 2.162 25 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 25 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 25 G C 0.971 175.703 174.900 -0.280 0.000 0.976 25 G CA 0.500 45.484 45.100 -0.193 0.000 0.655 25 G HN 0.605 nan 8.290 nan 0.000 0.533 26 E N -1.065 118.967 120.200 -0.279 0.000 2.230 26 E HA 0.083 4.433 4.350 0.000 0.000 0.192 26 E C 0.746 177.013 176.600 -0.555 0.000 0.987 26 E CA 1.108 57.313 56.400 -0.326 0.000 0.841 26 E CB 0.135 29.710 29.700 -0.209 0.000 0.783 26 E HN 0.551 nan 8.360 nan 0.000 0.481 27 C N 1.722 120.645 119.300 -0.629 0.000 3.401 27 C HA 0.221 4.681 4.460 0.000 0.000 0.204 27 C C -1.492 172.915 174.990 -0.973 0.000 1.522 27 C CA -1.111 57.368 59.018 -0.898 0.000 1.409 27 C CB 0.200 27.669 27.740 -0.452 0.000 1.967 27 C HN 0.265 nan 8.230 nan 0.000 0.496 28 P HA -0.082 nan 4.420 nan 0.000 0.226 28 P C 0.773 177.819 177.300 -0.423 0.000 1.153 28 P CA 1.225 63.928 63.100 -0.661 0.000 0.777 28 P CB 0.024 31.406 31.700 -0.530 0.000 0.794 29 W N -0.330 120.928 121.300 -0.069 0.000 3.256 29 W HA 0.388 5.047 4.660 -0.000 0.000 0.269 29 W C 0.679 177.201 176.519 0.006 0.000 1.310 29 W CA -0.668 56.655 57.345 -0.037 0.000 1.673 29 W CB -1.506 27.928 29.460 -0.045 0.000 1.115 29 W HN -0.109 nan 8.180 nan 0.000 0.686 30 Q N 2.473 122.287 119.800 0.024 0.000 2.313 30 Q HA 0.474 4.814 4.340 0.000 0.000 0.266 30 Q C -0.306 175.761 176.000 0.111 0.000 0.989 30 Q CA 0.269 56.132 55.803 0.100 0.000 0.890 30 Q CB 0.999 29.757 28.738 0.034 0.000 1.200 30 Q HN 0.241 nan 8.270 nan 0.000 0.396 31 A N 3.761 126.656 122.820 0.125 0.000 2.386 31 A HA 0.818 5.138 4.320 0.000 0.000 0.308 31 A C -1.790 175.831 177.584 0.061 0.000 1.128 31 A CA -0.760 51.330 52.037 0.089 0.000 0.789 31 A CB 1.402 20.452 19.000 0.084 0.000 1.325 31 A HN 0.706 nan 8.150 nan 0.000 0.437 32 L N 1.072 122.291 121.223 -0.006 0.000 2.439 32 L HA 0.531 4.871 4.340 0.000 0.000 0.270 32 L C -1.401 175.366 176.870 -0.171 0.000 0.972 32 L CA -0.201 54.574 54.840 -0.108 0.000 0.836 32 L CB 1.484 43.417 42.059 -0.210 0.000 1.255 32 L HN 0.612 nan 8.230 nan 0.000 0.404 33 L N 6.494 127.506 121.223 -0.352 0.000 2.313 33 L HA 0.446 4.786 4.340 0.000 0.000 0.282 33 L C -0.045 176.519 176.870 -0.511 0.000 1.092 33 L CA -0.387 54.151 54.840 -0.504 0.000 0.831 33 L CB 0.514 41.914 42.059 -1.099 0.000 1.159 33 L HN 0.623 nan 8.230 nan 0.000 0.442 34 I N 0.371 120.924 120.570 -0.028 0.000 2.404 34 I HA 0.455 4.626 4.170 0.000 0.000 0.293 34 I C -0.056 176.305 176.117 0.407 0.000 0.992 34 I CA -0.919 60.473 61.300 0.154 0.000 1.149 34 I CB 1.595 39.635 38.000 0.066 0.000 1.315 34 I HN 0.546 nan 8.210 nan 0.000 0.446 35 N N 4.028 122.988 118.700 0.433 0.000 2.327 35 N HA 0.086 4.826 4.740 0.000 0.000 0.285 35 N C 0.498 176.107 175.510 0.164 0.000 1.299 35 N CA -0.095 53.129 53.050 0.289 0.000 0.944 35 N CB 0.101 38.652 38.487 0.106 0.000 1.067 35 N HN 0.644 nan 8.380 nan 0.000 0.514 36 E N -1.439 118.818 120.200 0.095 0.000 2.204 36 E HA -0.080 4.270 4.350 0.000 0.000 0.194 36 E C 0.593 177.220 176.600 0.046 0.000 0.989 36 E CA 0.854 57.289 56.400 0.058 0.000 0.824 36 E CB -0.184 29.536 29.700 0.033 0.000 0.756 36 E HN 0.547 nan 8.360 nan 0.000 0.477 37 E N 0.647 120.876 120.200 0.048 0.000 2.368 37 E HA 0.042 4.392 4.350 0.000 0.000 0.188 37 E C -0.523 176.100 176.600 0.039 0.000 1.061 37 E CA -0.298 56.123 56.400 0.036 0.000 0.933 37 E CB -0.663 29.056 29.700 0.031 0.000 1.091 37 E HN 0.108 nan 8.360 nan 0.000 0.458 38 N N 0.810 119.541 118.700 0.051 0.000 2.708 38 N HA -0.224 4.516 4.740 0.000 0.000 0.251 38 N C -0.926 174.604 175.510 0.033 0.000 1.123 38 N CA 1.129 54.203 53.050 0.040 0.000 0.739 38 N CB -0.748 37.748 38.487 0.014 0.000 1.113 38 N HN 0.323 nan 8.380 nan 0.000 0.561 39 E N -0.361 119.878 120.200 0.066 0.000 2.249 39 E HA 0.475 4.826 4.350 0.000 0.000 0.280 39 E C 0.847 177.502 176.600 0.092 0.000 1.016 39 E CA -0.291 56.145 56.400 0.059 0.000 0.830 39 E CB 0.894 30.638 29.700 0.073 0.000 1.081 39 E HN 0.300 nan 8.360 nan 0.000 0.395 40 G N 1.732 110.530 108.800 -0.003 0.000 2.380 40 G HA2 0.259 4.219 3.960 0.000 0.000 0.262 40 G HA3 0.259 4.219 3.960 0.000 0.000 0.262 40 G C -0.033 174.895 174.900 0.046 0.000 1.243 40 G CA -0.266 44.789 45.100 -0.075 0.000 0.865 40 G HN 0.634 nan 8.290 nan 0.000 0.513 41 F N -0.526 119.394 119.950 -0.051 0.000 2.778 41 F HA 0.557 5.084 4.527 0.000 0.000 0.314 41 F C 0.469 176.240 175.800 -0.048 0.000 1.073 41 F CA -1.154 56.821 58.000 -0.041 0.000 1.218 41 F CB 0.225 39.193 39.000 -0.053 0.000 1.037 41 F HN 0.487 nan 8.300 nan 0.000 0.594 42 C N 0.292 119.252 119.300 -0.565 0.000 3.332 42 C HA 0.846 5.306 4.460 0.000 0.000 0.329 42 C C 0.593 175.383 174.990 -0.333 0.000 1.434 42 C CA -0.365 58.423 59.018 -0.384 0.000 1.314 42 C CB 1.252 28.722 27.740 -0.450 0.000 1.664 42 C HN 0.679 nan 8.230 nan 0.000 0.457 43 G N -0.623 108.079 108.800 -0.163 0.000 3.016 43 G HA2 0.864 4.824 3.960 0.000 0.000 0.270 43 G HA3 0.864 4.824 3.960 0.000 0.000 0.270 43 G C -0.591 174.278 174.900 -0.050 0.000 1.352 43 G CA 0.030 45.094 45.100 -0.059 0.000 1.060 43 G HN 1.431 nan 8.290 nan 0.000 0.538 44 G N -2.147 106.672 108.800 0.032 0.000 2.506 44 G HA2 0.555 4.515 3.960 0.000 0.000 0.292 44 G HA3 0.555 4.515 3.960 0.000 0.000 0.292 44 G C -1.317 173.660 174.900 0.127 0.000 1.425 44 G CA -0.355 44.784 45.100 0.066 0.000 0.788 44 G HN 0.720 nan 8.290 nan 0.000 0.490 45 T N 0.766 115.412 114.554 0.153 0.000 2.829 45 T HA 0.549 4.899 4.350 0.000 0.000 0.280 45 T C 0.182 174.997 174.700 0.191 0.000 0.999 45 T CA -0.288 61.929 62.100 0.196 0.000 0.983 45 T CB 1.533 70.513 68.868 0.186 0.000 0.968 45 T HN 0.441 nan 8.240 nan 0.000 0.446 46 I N 3.334 124.033 120.570 0.216 0.000 2.471 46 I HA 0.151 4.321 4.170 0.000 0.000 0.286 46 I C 0.961 177.191 176.117 0.187 0.000 1.079 46 I CA -0.122 61.297 61.300 0.198 0.000 1.398 46 I CB 0.731 38.850 38.000 0.198 0.000 1.403 46 I HN 0.566 nan 8.210 nan 0.000 0.530 47 L N 4.893 126.238 121.223 0.204 0.000 2.470 47 L HA 0.182 4.522 4.340 0.000 0.000 0.219 47 L C 0.709 177.707 176.870 0.215 0.000 1.071 47 L CA 0.296 55.250 54.840 0.191 0.000 0.850 47 L CB 0.029 42.216 42.059 0.213 0.000 1.040 47 L HN 0.816 nan 8.230 nan 0.000 0.475 48 S N -2.002 113.874 115.700 0.292 0.000 2.669 48 S HA 0.076 4.547 4.470 0.000 0.000 0.266 48 S C 0.266 175.089 174.600 0.372 0.000 1.149 48 S CA -0.442 57.982 58.200 0.374 0.000 0.842 48 S CB 1.001 64.418 63.200 0.363 0.000 1.160 48 S HN 0.254 nan 8.310 nan 0.000 0.487 49 E N 0.005 120.355 120.200 0.251 0.000 2.265 49 E HA -0.050 4.300 4.350 0.000 0.000 0.196 49 E C 0.513 176.855 176.600 -0.431 0.000 0.996 49 E CA 1.270 57.508 56.400 -0.270 0.000 0.832 49 E CB -0.478 28.862 29.700 -0.601 0.000 0.756 49 E HN 0.535 nan 8.360 nan 0.000 0.491 50 F N -0.715 119.175 119.950 -0.101 0.000 2.724 50 F HA 0.278 4.806 4.527 0.000 0.000 0.306 50 F C -0.082 175.398 175.800 -0.533 0.000 1.100 50 F CA -0.262 57.536 58.000 -0.336 0.000 1.255 50 F CB 0.659 39.379 39.000 -0.467 0.000 1.072 50 F HN -0.147 nan 8.300 nan 0.000 0.589 51 Y N 0.636 121.057 120.300 0.201 0.000 2.409 51 Y HA 0.554 5.104 4.550 0.000 0.000 0.343 51 Y C -0.195 175.783 175.900 0.130 0.000 0.973 51 Y CA -1.568 56.625 58.100 0.154 0.000 1.064 51 Y CB 1.372 39.916 38.460 0.140 0.000 1.207 51 Y HN -0.342 nan 8.280 nan 0.000 0.452 52 I N 4.537 125.275 120.570 0.280 0.000 2.433 52 I HA 0.292 4.462 4.170 0.000 0.000 0.292 52 I C -0.909 175.344 176.117 0.226 0.000 1.001 52 I CA -0.950 60.477 61.300 0.212 0.000 1.119 52 I CB 1.640 39.736 38.000 0.161 0.000 1.289 52 I HN 0.436 nan 8.210 nan 0.000 0.438 53 L N 6.063 127.405 121.223 0.199 0.000 2.295 53 L HA 0.703 5.044 4.340 0.000 0.000 0.285 53 L C -0.004 176.953 176.870 0.145 0.000 1.035 53 L CA 0.653 55.609 54.840 0.193 0.000 0.806 53 L CB 1.545 43.722 42.059 0.197 0.000 1.214 53 L HN 0.804 nan 8.230 nan 0.000 0.426 54 T N 3.050 117.675 114.554 0.118 0.000 2.618 54 T HA 0.850 5.200 4.350 0.000 0.000 0.293 54 T C -1.294 173.407 174.700 0.002 0.000 1.093 54 T CA -0.043 62.085 62.100 0.047 0.000 1.061 54 T CB 1.138 70.008 68.868 0.002 0.000 1.498 54 T HN 0.853 nan 8.240 nan 0.000 0.494 55 A N 0.300 123.075 122.820 -0.076 0.000 2.303 55 A HA 0.777 5.097 4.320 0.000 0.000 0.317 55 A C 1.365 178.806 177.584 -0.239 0.000 1.149 55 A CA 0.154 52.112 52.037 -0.131 0.000 0.822 55 A CB 0.621 19.579 19.000 -0.070 0.000 1.131 55 A HN 1.181 nan 8.150 nan 0.000 0.493 56 A N 0.968 123.564 122.820 -0.373 0.000 1.930 56 A HA -0.129 4.191 4.320 0.000 0.000 0.217 56 A C 1.777 179.070 177.584 -0.485 0.000 1.175 56 A CA 1.766 53.520 52.037 -0.473 0.000 0.627 56 A CB -0.981 17.527 19.000 -0.819 0.000 0.815 56 A HN 1.093 nan 8.150 nan 0.000 0.443 57 H N -1.259 117.314 119.070 -0.828 0.000 2.521 57 H HA -0.077 4.479 4.556 0.000 0.000 0.286 57 H C 1.745 177.072 175.328 -0.002 0.000 1.034 57 H CA 1.432 57.169 56.048 -0.518 0.000 1.278 57 H CB -1.018 28.484 29.762 -0.434 0.000 1.386 57 H HN 0.428 nan 8.280 nan 0.000 0.567 58 C N 1.227 120.262 119.300 -0.441 0.000 2.448 58 C HA 0.083 4.544 4.460 0.000 0.000 0.280 58 C C 2.555 177.575 174.990 0.051 0.000 1.398 58 C CA 0.010 58.913 59.018 -0.193 0.000 1.774 58 C CB -0.886 26.699 27.740 -0.259 0.000 1.888 58 C HN 0.474 nan 8.230 nan 0.000 0.519 59 L N -0.619 120.684 121.223 0.133 0.000 2.682 59 L HA 0.052 4.392 4.340 0.000 0.000 0.240 59 L C -0.078 176.827 176.870 0.058 0.000 1.178 59 L CA 0.595 55.517 54.840 0.137 0.000 0.970 59 L CB -0.598 41.548 42.059 0.145 0.000 1.179 59 L HN 0.401 nan 8.230 nan 0.000 0.435 60 Y N 0.025 120.327 120.300 0.002 0.000 2.578 60 Y HA 0.459 5.009 4.550 0.000 0.000 0.317 60 Y C 1.054 176.932 175.900 -0.036 0.000 0.940 60 Y CA -1.379 56.738 58.100 0.028 0.000 1.174 60 Y CB -0.119 38.395 38.460 0.091 0.000 1.198 60 Y HN 0.077 nan 8.280 nan 0.000 0.597 61 A N 1.009 123.547 122.820 -0.471 0.000 2.624 61 A HA -0.041 4.279 4.320 0.000 0.000 0.231 61 A C 1.331 178.875 177.584 -0.067 0.000 1.034 61 A CA 0.260 52.027 52.037 -0.449 0.000 0.754 61 A CB 0.561 18.961 19.000 -1.000 0.000 0.953 61 A HN 0.414 nan 8.150 nan 0.000 0.509 62 K N 1.443 121.822 120.400 -0.034 0.000 1.978 62 K HA -0.025 4.295 4.320 0.000 0.000 0.221 62 K C 0.458 177.106 176.600 0.079 0.000 1.036 62 K CA 1.114 57.412 56.287 0.017 0.000 0.996 62 K CB -0.267 32.229 32.500 -0.006 0.000 0.755 62 K HN 0.716 nan 8.250 nan 0.000 0.445 63 R N 0.854 121.390 120.500 0.059 0.000 2.393 63 R HA 0.359 4.699 4.340 0.000 0.000 0.310 63 R C -0.181 176.204 176.300 0.142 0.000 0.968 63 R CA -0.470 55.638 56.100 0.013 0.000 0.867 63 R CB 0.767 31.050 30.300 -0.028 0.000 1.124 63 R HN 0.211 nan 8.270 nan 0.000 0.450 64 F N -1.045 118.958 119.950 0.089 0.000 2.643 64 F HA 0.690 5.217 4.527 0.000 0.000 0.314 64 F C -0.560 175.313 175.800 0.121 0.000 1.096 64 F CA -1.188 56.913 58.000 0.168 0.000 0.953 64 F CB 1.532 40.765 39.000 0.389 0.000 1.345 64 F HN 0.151 nan 8.300 nan 0.000 0.468 65 K N 0.381 120.987 120.400 0.343 0.000 2.261 65 K HA 0.838 5.158 4.320 0.000 0.000 0.242 65 K C -1.816 174.942 176.600 0.263 0.000 1.083 65 K CA -1.314 55.090 56.287 0.195 0.000 0.880 65 K CB 2.617 35.178 32.500 0.101 0.000 1.353 65 K HN 0.491 nan 8.250 nan 0.000 0.486 66 V N 1.599 121.622 119.914 0.181 0.000 2.483 66 V HA 0.383 4.503 4.120 0.000 0.000 0.297 66 V C -0.647 175.521 176.094 0.122 0.000 1.027 66 V CA -0.798 61.590 62.300 0.146 0.000 0.855 66 V CB 1.417 33.334 31.823 0.156 0.000 0.995 66 V HN 0.578 nan 8.190 nan 0.000 0.424 67 R N 3.813 124.348 120.500 0.058 0.000 2.407 67 R HA 0.812 5.152 4.340 0.000 0.000 0.303 67 R C -0.916 175.414 176.300 0.050 0.000 0.981 67 R CA -0.357 55.770 56.100 0.045 0.000 0.905 67 R CB 1.840 32.124 30.300 -0.027 0.000 1.099 67 R HN 0.666 nan 8.270 nan 0.000 0.459 68 V N 0.780 120.745 119.914 0.085 0.000 2.914 68 V HA 0.779 4.899 4.120 0.000 0.000 0.314 68 V C 0.619 176.750 176.094 0.062 0.000 1.084 68 V CA 0.072 62.418 62.300 0.076 0.000 0.963 68 V CB 1.517 33.391 31.823 0.085 0.000 1.025 68 V HN 0.964 nan 8.190 nan 0.000 0.432 69 G N 1.296 110.126 108.800 0.050 0.000 2.179 69 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 69 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 69 G C -0.029 174.894 174.900 0.039 0.000 0.977 69 G CA 0.510 45.629 45.100 0.032 0.000 0.641 69 G HN 1.136 nan 8.290 nan 0.000 0.533 70 D N -0.758 119.680 120.400 0.063 0.000 2.304 70 D HA 0.676 5.316 4.640 0.000 0.000 0.247 70 D C 1.228 177.672 176.300 0.241 0.000 1.089 70 D CA -0.510 53.541 54.000 0.084 0.000 0.910 70 D CB 0.970 41.755 40.800 -0.025 0.000 1.199 70 D HN 0.219 nan 8.370 nan 0.000 0.426 71 R N 1.241 121.876 120.500 0.226 0.000 2.646 71 R HA 0.153 4.493 4.340 0.000 0.000 0.226 71 R C -0.413 176.046 176.300 0.265 0.000 0.928 71 R CA -0.207 56.026 56.100 0.222 0.000 1.010 71 R CB 0.441 30.771 30.300 0.050 0.000 1.516 71 R HN 0.276 nan 8.270 nan 0.000 0.621 72 N N 0.955 119.779 118.700 0.206 0.000 2.576 72 N HA 0.042 4.782 4.740 0.000 0.000 0.269 72 N C -1.458 174.116 175.510 0.107 0.000 1.058 72 N CA -0.220 52.925 53.050 0.159 0.000 0.860 72 N CB 1.772 40.303 38.487 0.074 0.000 1.249 72 N HN 0.062 nan 8.380 nan 0.000 0.525 73 T N 0.626 115.243 114.554 0.105 0.000 3.185 73 T HA 0.379 4.730 4.350 0.000 0.000 0.287 73 T C 0.464 175.171 174.700 0.012 0.000 1.051 73 T CA -0.033 62.057 62.100 -0.018 0.000 1.051 73 T CB 0.358 69.152 68.868 -0.124 0.000 1.034 73 T HN 0.685 nan 8.240 nan 0.000 0.685 74 E N 0.472 120.679 120.200 0.011 0.000 1.637 74 E HA -0.006 4.344 4.350 0.000 0.000 0.219 74 E C -0.085 176.521 176.600 0.010 0.000 1.053 74 E CA -0.160 56.248 56.400 0.014 0.000 1.275 74 E CB 0.250 29.965 29.700 0.026 0.000 4.322 74 E HN 0.516 nan 8.360 nan 0.000 0.847 75 Q N 1.289 121.097 119.800 0.013 0.000 2.235 75 Q HA 0.261 4.601 4.340 0.000 0.000 0.256 75 Q C -1.404 174.598 176.000 0.004 0.000 0.951 75 Q CA -0.092 55.717 55.803 0.009 0.000 0.890 75 Q CB 1.578 30.324 28.738 0.013 0.000 1.279 75 Q HN -0.116 nan 8.270 nan 0.000 0.444 76 E N 2.334 122.534 120.200 0.001 0.000 2.028 76 E HA 0.082 4.432 4.350 0.000 0.000 0.275 76 E C -0.177 176.423 176.600 -0.001 0.000 1.171 76 E CA 0.075 56.474 56.400 -0.003 0.000 1.186 76 E CB 0.374 30.071 29.700 -0.005 0.000 1.256 76 E HN 0.594 nan 8.360 nan 0.000 0.474 77 E N 0.695 120.896 120.200 0.002 0.000 2.058 77 E HA -0.145 4.205 4.350 0.000 0.000 0.194 77 E C 1.473 178.072 176.600 -0.001 0.000 0.997 77 E CA 1.180 57.581 56.400 0.002 0.000 0.801 77 E CB -0.010 29.694 29.700 0.007 0.000 0.746 77 E HN 0.590 nan 8.360 nan 0.000 0.450 78 G N -0.902 107.897 108.800 -0.002 0.000 2.284 78 G HA2 -0.194 3.766 3.960 0.000 0.000 0.201 78 G HA3 -0.194 3.766 3.960 0.000 0.000 0.201 78 G C 0.963 175.862 174.900 -0.001 0.000 0.998 78 G CA 0.004 45.102 45.100 -0.003 0.000 0.651 78 G HN 0.482 nan 8.290 nan 0.000 0.489 79 G N 0.166 108.968 108.800 0.002 0.000 2.939 79 G HA2 0.438 4.398 3.960 0.000 0.000 0.210 79 G HA3 0.438 4.398 3.960 0.000 0.000 0.210 79 G C 0.436 175.344 174.900 0.014 0.000 1.160 79 G CA 0.685 45.789 45.100 0.007 0.000 0.770 79 G HN 0.495 nan 8.290 nan 0.000 0.543 80 E N 0.295 120.501 120.200 0.009 0.000 2.383 80 E HA 0.557 4.907 4.350 0.000 0.000 0.264 80 E C 0.042 176.649 176.600 0.012 0.000 1.050 80 E CA 0.348 56.755 56.400 0.012 0.000 0.896 80 E CB 1.336 31.034 29.700 -0.003 0.000 0.982 80 E HN 0.212 nan 8.360 nan 0.000 0.424 81 A N 1.984 124.824 122.820 0.032 0.000 2.429 81 A HA 0.460 4.780 4.320 0.000 0.000 0.289 81 A C -1.098 176.508 177.584 0.037 0.000 1.043 81 A CA -0.765 51.282 52.037 0.016 0.000 0.722 81 A CB 0.992 20.032 19.000 0.067 0.000 1.243 81 A HN 0.340 nan 8.150 nan 0.000 0.415 82 V N 4.070 123.946 119.914 -0.065 0.000 2.546 82 V HA 0.360 4.480 4.120 0.000 0.000 0.284 82 V C -0.087 175.887 176.094 -0.200 0.000 1.050 82 V CA -0.131 62.139 62.300 -0.049 0.000 0.981 82 V CB 0.991 32.785 31.823 -0.049 0.000 0.990 82 V HN 0.850 nan 8.190 nan 0.000 0.474 83 H N 3.108 122.176 119.070 -0.003 0.000 2.589 83 H HA 0.420 4.976 4.556 0.000 0.000 0.351 83 H C -0.566 174.764 175.328 0.003 0.000 1.074 83 H CA -0.589 55.454 56.048 -0.008 0.000 1.203 83 H CB 2.067 31.822 29.762 -0.012 0.000 1.558 83 H HN 0.679 nan 8.280 nan 0.000 0.522 84 E N 2.078 122.314 120.200 0.061 0.000 2.301 84 E HA 0.210 4.561 4.350 0.000 0.000 0.275 84 E C -0.260 176.356 176.600 0.027 0.000 1.030 84 E CA -0.759 55.653 56.400 0.019 0.000 0.852 84 E CB 2.045 31.735 29.700 -0.017 0.000 1.060 84 E HN 0.201 nan 8.360 nan 0.000 0.401 85 V N 3.148 123.039 119.914 -0.037 0.000 2.488 85 V HA -0.024 4.096 4.120 0.000 0.000 0.277 85 V C 1.311 177.376 176.094 -0.049 0.000 1.046 85 V CA 0.294 62.569 62.300 -0.042 0.000 0.986 85 V CB 1.066 32.809 31.823 -0.134 0.000 0.989 85 V HN 0.825 nan 8.190 nan 0.000 0.475 86 E N 3.954 124.143 120.200 -0.017 0.000 2.102 86 E HA 0.072 4.422 4.350 0.000 0.000 0.190 86 E C -0.113 176.470 176.600 -0.029 0.000 0.971 86 E CA 0.678 57.062 56.400 -0.026 0.000 0.821 86 E CB 0.750 30.435 29.700 -0.025 0.000 0.777 86 E HN 0.529 nan 8.360 nan 0.000 0.460 87 V N 1.509 121.417 119.914 -0.009 0.000 2.733 87 V HA 0.273 4.393 4.120 0.000 0.000 0.306 87 V C -0.757 175.369 176.094 0.053 0.000 1.084 87 V CA -0.882 61.425 62.300 0.012 0.000 0.905 87 V CB 2.014 33.848 31.823 0.019 0.000 1.010 87 V HN -0.069 nan 8.190 nan 0.000 0.424 88 V N 5.868 125.816 119.914 0.057 0.000 2.398 88 V HA 0.521 4.641 4.120 0.000 0.000 0.286 88 V C -0.219 175.945 176.094 0.116 0.000 1.026 88 V CA -0.292 62.075 62.300 0.112 0.000 0.868 88 V CB 1.614 33.507 31.823 0.117 0.000 0.982 88 V HN 0.716 nan 8.190 nan 0.000 0.443 89 I N 5.074 125.734 120.570 0.151 0.000 2.460 89 I HA 0.406 4.576 4.170 0.000 0.000 0.277 89 I C 0.103 176.402 176.117 0.303 0.000 1.057 89 I CA -0.311 61.076 61.300 0.145 0.000 1.179 89 I CB 0.832 38.838 38.000 0.010 0.000 1.329 89 I HN 0.500 nan 8.210 nan 0.000 0.478 90 K N 4.268 124.835 120.400 0.280 0.000 2.143 90 K HA 0.236 4.556 4.320 0.000 0.000 0.272 90 K C 0.070 176.896 176.600 0.377 0.000 1.001 90 K CA -0.640 55.831 56.287 0.306 0.000 0.915 90 K CB 0.838 33.471 32.500 0.221 0.000 1.047 90 K HN 0.429 nan 8.250 nan 0.000 0.458 91 H N 3.216 122.397 119.070 0.185 0.000 2.975 91 H HA -0.036 4.520 4.556 0.000 0.000 0.303 91 H C 0.429 175.819 175.328 0.102 0.000 1.023 91 H CA 0.784 56.849 56.048 0.028 0.000 1.473 91 H CB 0.583 30.050 29.762 -0.491 0.000 1.498 91 H HN 0.746 nan 8.280 nan 0.000 0.549 92 N N 3.944 122.675 118.700 0.052 0.000 2.443 92 N HA -0.119 4.621 4.740 0.000 0.000 0.184 92 N C 1.211 176.785 175.510 0.108 0.000 1.037 92 N CA 0.693 53.798 53.050 0.090 0.000 0.896 92 N CB 0.182 38.671 38.487 0.003 0.000 0.959 92 N HN 0.351 nan 8.380 nan 0.000 0.442 93 R N -0.473 120.145 120.500 0.196 0.000 2.359 93 R HA 0.161 4.501 4.340 0.000 0.000 0.231 93 R C -0.570 175.740 176.300 0.017 0.000 0.913 93 R CA -0.356 55.614 56.100 -0.217 0.000 1.075 93 R CB -0.406 29.112 30.300 -1.303 0.000 1.087 93 R HN 0.270 nan 8.270 nan 0.000 0.515 94 F N 1.884 121.883 119.950 0.081 0.000 2.443 94 F HA 0.150 4.677 4.527 0.000 0.000 0.353 94 F C -0.044 175.768 175.800 0.020 0.000 1.101 94 F CA -0.027 58.016 58.000 0.072 0.000 1.226 94 F CB 0.870 39.894 39.000 0.040 0.000 1.140 94 F HN -0.109 nan 8.300 nan 0.000 0.557 95 T N 4.260 118.032 114.554 -1.302 0.000 2.993 95 T HA 0.263 4.613 4.350 0.000 0.000 0.312 95 T C 0.227 174.156 174.700 -1.284 0.000 1.115 95 T CA -1.052 60.419 62.100 -1.049 0.000 1.027 95 T CB 1.701 70.325 68.868 -0.406 0.000 1.116 95 T HN 0.595 nan 8.240 nan 0.000 0.464 96 K N 1.157 120.978 120.400 -0.965 0.000 2.442 96 K HA -0.068 4.252 4.320 0.000 0.000 0.198 96 K C 1.186 177.677 176.600 -0.181 0.000 1.042 96 K CA 0.862 56.817 56.287 -0.553 0.000 0.958 96 K CB -0.097 32.243 32.500 -0.267 0.000 0.766 96 K HN 0.590 nan 8.250 nan 0.000 0.474 97 E N 1.438 121.495 120.200 -0.238 0.000 2.106 97 E HA -0.109 4.241 4.350 0.000 0.000 0.192 97 E C 1.586 178.112 176.600 -0.124 0.000 0.984 97 E CA 2.095 58.413 56.400 -0.137 0.000 0.806 97 E CB 0.017 29.648 29.700 -0.115 0.000 0.750 97 E HN 0.608 nan 8.360 nan 0.000 0.458 98 T N -4.919 109.548 114.554 -0.146 0.000 2.964 98 T HA 0.038 4.388 4.350 0.000 0.000 0.249 98 T C 0.296 174.951 174.700 -0.076 0.000 1.000 98 T CA 0.172 62.208 62.100 -0.106 0.000 0.992 98 T CB -0.062 68.774 68.868 -0.052 0.000 1.087 98 T HN 0.100 nan 8.240 nan 0.000 0.489 99 Y N 1.248 121.348 120.300 -0.334 0.000 4.729 99 Y HA -0.122 4.428 4.550 0.000 0.000 0.239 99 Y C 0.180 176.122 175.900 0.070 0.000 1.043 99 Y CA 0.204 58.207 58.100 -0.162 0.000 2.045 99 Y CB -2.086 36.085 38.460 -0.482 0.000 1.599 99 Y HN 0.429 nan 8.280 nan 0.000 0.655 100 D N -0.428 120.017 120.400 0.075 0.000 2.313 100 D HA 0.373 5.013 4.640 0.000 0.000 0.247 100 D C 0.401 176.826 176.300 0.209 0.000 1.094 100 D CA 0.204 54.230 54.000 0.044 0.000 0.925 100 D CB 0.183 40.953 40.800 -0.050 0.000 1.188 100 D HN 0.026 nan 8.370 nan 0.000 0.430 101 F N 0.209 120.199 119.950 0.067 0.000 3.039 101 F HA -0.221 4.306 4.527 0.000 0.000 0.287 101 F C 0.371 176.046 175.800 -0.208 0.000 0.956 101 F CA 0.229 58.095 58.000 -0.223 0.000 0.971 101 F CB -1.512 37.212 39.000 -0.460 0.000 0.943 101 F HN 0.312 nan 8.300 nan 0.000 0.766 102 D N 2.120 122.509 120.400 -0.019 0.000 2.619 102 D HA 0.498 5.138 4.640 0.000 0.000 0.224 102 D C 0.020 176.148 176.300 -0.287 0.000 1.133 102 D CA 0.326 54.218 54.000 -0.181 0.000 1.017 102 D CB 0.043 40.847 40.800 0.007 0.000 1.077 102 D HN 0.467 nan 8.370 nan 0.000 0.503 103 I N 0.574 120.897 120.570 -0.411 0.000 2.913 103 I HA 0.726 4.896 4.170 0.000 0.000 0.302 103 I C -1.930 174.063 176.117 -0.207 0.000 1.246 103 I CA -0.670 60.400 61.300 -0.384 0.000 1.010 103 I CB 1.834 39.363 38.000 -0.785 0.000 1.259 103 I HN 0.233 nan 8.210 nan 0.000 0.434 104 A N 5.086 127.949 122.820 0.071 0.000 2.594 104 A HA 0.690 5.010 4.320 0.000 0.000 0.296 104 A C -2.116 175.692 177.584 0.374 0.000 1.056 104 A CA -0.458 51.785 52.037 0.343 0.000 0.693 104 A CB 1.523 20.638 19.000 0.192 0.000 1.278 104 A HN 0.423 nan 8.150 nan 0.000 0.408 105 V N 1.680 121.828 119.914 0.389 0.000 2.628 105 V HA 0.644 4.764 4.120 0.000 0.000 0.306 105 V C -0.529 175.721 176.094 0.259 0.000 1.045 105 V CA -0.482 61.981 62.300 0.272 0.000 0.905 105 V CB 1.630 33.529 31.823 0.126 0.000 0.997 105 V HN 0.729 nan 8.190 nan 0.000 0.436 106 L N 3.993 125.389 121.223 0.288 0.000 2.356 106 L HA 0.667 5.007 4.340 0.000 0.000 0.277 106 L C -0.243 176.758 176.870 0.220 0.000 0.996 106 L CA -0.712 54.273 54.840 0.241 0.000 0.822 106 L CB 1.841 44.036 42.059 0.226 0.000 1.256 106 L HN 0.611 nan 8.230 nan 0.000 0.413 107 R N 3.746 124.321 120.500 0.124 0.000 2.254 107 R HA 0.604 4.944 4.340 0.000 0.000 0.318 107 R C -1.290 174.970 176.300 -0.065 0.000 1.031 107 R CA -0.145 55.873 56.100 -0.136 0.000 0.905 107 R CB 0.619 30.888 30.300 -0.051 0.000 1.050 107 R HN 0.582 nan 8.270 nan 0.000 0.456 108 L N 4.767 125.966 121.223 -0.041 0.000 2.375 108 L HA 0.318 4.658 4.340 0.000 0.000 0.271 108 L C 1.472 178.463 176.870 0.202 0.000 1.107 108 L CA -0.558 54.341 54.840 0.099 0.000 0.806 108 L CB 1.312 43.415 42.059 0.072 0.000 1.146 108 L HN 0.777 nan 8.230 nan 0.000 0.447 109 K N 0.386 120.874 120.400 0.147 0.000 2.057 109 K HA -0.062 4.258 4.320 0.000 0.000 0.206 109 K C 0.569 177.327 176.600 0.263 0.000 1.050 109 K CA 1.247 57.614 56.287 0.135 0.000 0.935 109 K CB 0.161 32.698 32.500 0.062 0.000 0.715 109 K HN 0.823 nan 8.250 nan 0.000 0.439 110 T N -0.103 114.597 114.554 0.242 0.000 2.885 110 T HA 0.399 4.749 4.350 0.000 0.000 0.285 110 T C -2.832 171.806 174.700 -0.102 0.000 1.019 110 T CA -2.299 59.896 62.100 0.158 0.000 1.010 110 T CB 2.293 71.195 68.868 0.056 0.000 1.022 110 T HN -0.117 nan 8.240 nan 0.000 0.466 111 P HA 0.358 nan 4.420 nan 0.000 0.279 111 P C -0.234 176.775 177.300 -0.485 0.000 1.239 111 P CA -0.599 61.873 63.100 -1.046 0.000 0.789 111 P CB 0.761 31.757 31.700 -1.173 0.000 0.933 112 I N 2.603 122.794 120.570 -0.631 0.000 2.588 112 I HA 0.062 4.232 4.170 0.000 0.000 0.283 112 I C 1.088 176.863 176.117 -0.570 0.000 1.119 112 I CA 0.330 61.323 61.300 -0.511 0.000 1.419 112 I CB 0.318 38.048 38.000 -0.451 0.000 1.394 112 I HN 0.360 nan 8.210 nan 0.000 0.562 113 T N 3.574 117.955 114.554 -0.288 0.000 2.753 113 T HA 0.442 4.792 4.350 0.000 0.000 0.297 113 T C -0.260 174.371 174.700 -0.115 0.000 0.981 113 T CA -0.715 61.215 62.100 -0.283 0.000 0.956 113 T CB 0.093 68.889 68.868 -0.120 0.000 0.936 113 T HN 0.082 nan 8.240 nan 0.000 0.463 114 F N 3.658 123.593 119.950 -0.026 0.000 2.529 114 F HA 0.491 5.019 4.527 0.000 0.000 0.365 114 F C 1.387 177.180 175.800 -0.012 0.000 1.102 114 F CA -0.713 57.277 58.000 -0.016 0.000 1.271 114 F CB 0.324 39.321 39.000 -0.005 0.000 1.120 114 F HN 0.793 nan 8.300 nan 0.000 0.579 115 R N 1.834 122.444 120.500 0.183 0.000 3.217 115 R HA 0.574 4.914 4.340 0.000 0.000 0.261 115 R C -1.254 175.070 176.300 0.040 0.000 1.028 115 R CA -1.155 54.996 56.100 0.085 0.000 0.895 115 R CB 0.728 31.062 30.300 0.056 0.000 1.487 115 R HN 0.423 nan 8.270 nan 0.000 0.419 116 M N 2.492 122.098 119.600 0.011 0.000 2.252 116 M HA 0.165 4.645 4.480 0.000 0.000 0.348 116 M C -0.244 176.033 176.300 -0.037 0.000 1.334 116 M CA 0.983 56.270 55.300 -0.022 0.000 1.071 116 M CB -0.366 32.221 32.600 -0.021 0.000 1.763 116 M HN 0.730 nan 8.290 nan 0.000 0.452 117 N N 1.819 120.467 118.700 -0.087 0.000 2.909 117 N HA -0.140 4.600 4.740 0.000 0.000 0.242 117 N C -1.327 174.128 175.510 -0.092 0.000 0.975 117 N CA 0.997 53.976 53.050 -0.119 0.000 0.921 117 N CB -1.329 37.113 38.487 -0.076 0.000 1.112 117 N HN 0.475 nan 8.380 nan 0.000 0.581 118 V N 0.034 119.923 119.914 -0.041 0.000 2.445 118 V HA 0.840 4.960 4.120 0.000 0.000 0.283 118 V C -0.130 175.988 176.094 0.040 0.000 1.014 118 V CA -0.222 62.103 62.300 0.040 0.000 0.852 118 V CB 1.613 33.513 31.823 0.127 0.000 1.021 118 V HN 0.379 nan 8.190 nan 0.000 0.435 119 A N 6.730 129.499 122.820 -0.085 0.000 2.605 119 A HA 0.984 5.304 4.320 0.000 0.000 0.294 119 A C -3.279 174.216 177.584 -0.148 0.000 1.062 119 A CA -1.247 50.598 52.037 -0.319 0.000 0.682 119 A CB 2.438 21.325 19.000 -0.187 0.000 1.278 119 A HN 0.454 nan 8.150 nan 0.000 0.410 120 P HA 0.544 nan 4.420 nan 0.000 0.278 120 P C -0.240 177.107 177.300 0.079 0.000 1.258 120 P CA -0.046 63.026 63.100 -0.047 0.000 0.811 120 P CB 1.487 33.102 31.700 -0.143 0.000 1.063 121 A N 0.751 123.562 122.820 -0.015 0.000 2.294 121 A HA 0.503 4.823 4.320 0.000 0.000 0.330 121 A C -0.073 177.372 177.584 -0.231 0.000 1.133 121 A CA -0.485 51.338 52.037 -0.356 0.000 0.836 121 A CB 0.162 18.812 19.000 -0.582 0.000 1.190 121 A HN 0.612 nan 8.150 nan 0.000 0.492 122 C N 0.994 120.077 119.300 -0.361 0.000 2.536 122 C HA 0.516 4.976 4.460 0.000 0.000 0.396 122 C C 0.699 175.719 174.990 0.050 0.000 1.279 122 C CA -0.277 58.599 59.018 -0.236 0.000 2.148 122 C CB -0.846 26.501 27.740 -0.654 0.000 2.584 122 C HN 0.721 nan 8.230 nan 0.000 0.579 123 L N 1.701 123.019 121.223 0.158 0.000 2.416 123 L HA 0.472 4.813 4.340 0.000 0.000 0.263 123 L C 0.339 177.411 176.870 0.337 0.000 1.065 123 L CA -0.288 54.689 54.840 0.228 0.000 0.798 123 L CB 0.668 42.823 42.059 0.159 0.000 1.267 123 L HN 0.662 nan 8.230 nan 0.000 0.467 124 E N 0.075 120.371 120.200 0.161 0.000 2.195 124 E HA 0.255 4.605 4.350 0.000 0.000 0.271 124 E C 0.080 176.744 176.600 0.106 0.000 0.923 124 E CA -0.670 55.795 56.400 0.108 0.000 0.790 124 E CB 2.396 32.134 29.700 0.063 0.000 1.155 124 E HN 0.397 nan 8.360 nan 0.000 0.402 125 R N 2.093 122.631 120.500 0.063 0.000 2.103 125 R HA -0.228 4.112 4.340 0.000 0.000 0.234 125 R C 0.882 177.173 176.300 -0.015 0.000 1.132 125 R CA 2.250 58.363 56.100 0.021 0.000 0.925 125 R CB -0.086 30.223 30.300 0.014 0.000 0.842 125 R HN 0.565 nan 8.270 nan 0.000 0.430 126 D N -0.615 119.787 120.400 0.003 0.000 2.104 126 D HA -0.207 4.433 4.640 0.000 0.000 0.194 126 D C 1.459 177.739 176.300 -0.033 0.000 0.994 126 D CA 1.294 55.282 54.000 -0.021 0.000 0.830 126 D CB -0.619 40.181 40.800 0.001 0.000 0.959 126 D HN 0.411 nan 8.370 nan 0.000 0.452 127 W N 1.918 123.116 121.300 -0.170 0.000 2.355 127 W HA -0.128 4.532 4.660 -0.000 0.000 0.309 127 W C 2.377 178.720 176.519 -0.293 0.000 1.206 127 W CA 2.358 59.560 57.345 -0.237 0.000 1.284 127 W CB -0.452 28.846 29.460 -0.269 0.000 1.145 127 W HN -0.029 nan 8.180 nan 0.000 0.502 128 A N 0.279 122.902 122.820 -0.329 0.000 1.933 128 A HA -0.222 4.098 4.320 0.000 0.000 0.218 128 A C 1.838 179.122 177.584 -0.501 0.000 1.175 128 A CA 1.910 53.621 52.037 -0.544 0.000 0.628 128 A CB -0.794 18.074 19.000 -0.220 0.000 0.814 128 A HN 0.513 nan 8.150 nan 0.000 0.444 129 E N 0.446 120.438 120.200 -0.346 0.000 2.106 129 E HA -0.086 4.264 4.350 0.000 0.000 0.192 129 E C 1.229 177.610 176.600 -0.365 0.000 0.984 129 E CA 1.161 57.365 56.400 -0.327 0.000 0.806 129 E CB -0.189 29.379 29.700 -0.220 0.000 0.750 129 E HN 0.685 nan 8.360 nan 0.000 0.458 130 S N 0.412 115.891 115.700 -0.367 0.000 2.596 130 S HA 0.225 4.695 4.470 0.000 0.000 0.248 130 S C 0.878 175.221 174.600 -0.429 0.000 1.162 130 S CA -0.269 57.730 58.200 -0.334 0.000 1.185 130 S CB -0.383 62.677 63.200 -0.233 0.000 0.833 130 S HN 0.204 nan 8.310 nan 0.000 0.472 131 M N 0.369 119.591 119.600 -0.630 0.000 2.713 131 M HA -0.260 4.220 4.480 0.000 0.000 0.149 131 M C 1.349 177.050 176.300 -0.998 0.000 0.678 131 M CA 1.655 56.307 55.300 -1.080 0.000 0.492 131 M CB -2.215 29.834 32.600 -0.919 0.000 1.814 131 M HN 0.790 nan 8.290 nan 0.000 0.451 132 T N -3.906 110.292 114.554 -0.592 0.000 3.069 132 T HA 0.201 4.551 4.350 0.000 0.000 0.252 132 T C 0.612 175.153 174.700 -0.265 0.000 1.053 132 T CA -0.167 61.694 62.100 -0.397 0.000 0.964 132 T CB 0.333 69.022 68.868 -0.300 0.000 1.005 132 T HN 0.505 nan 8.240 nan 0.000 0.532 133 Q N 0.988 120.646 119.800 -0.237 0.000 2.396 133 Q HA 0.268 4.609 4.340 0.000 0.000 0.221 133 Q C 0.923 176.973 176.000 0.083 0.000 1.025 133 Q CA -0.801 54.976 55.803 -0.043 0.000 0.946 133 Q CB 0.842 29.597 28.738 0.028 0.000 1.224 133 Q HN 0.059 nan 8.270 nan 0.000 0.539 134 K N 0.157 120.609 120.400 0.088 0.000 1.985 134 K HA -0.061 4.259 4.320 0.000 0.000 0.210 134 K C 1.411 178.109 176.600 0.164 0.000 1.047 134 K CA 1.575 57.925 56.287 0.104 0.000 0.932 134 K CB -0.665 31.865 32.500 0.051 0.000 0.716 134 K HN 0.830 nan 8.250 nan 0.000 0.439 135 T N -2.533 112.089 114.554 0.113 0.000 2.883 135 T HA 0.727 5.077 4.350 0.000 0.000 0.284 135 T C 0.246 174.902 174.700 -0.073 0.000 1.041 135 T CA -0.585 61.514 62.100 -0.003 0.000 1.007 135 T CB 2.210 71.067 68.868 -0.019 0.000 1.220 135 T HN 0.240 nan 8.240 nan 0.000 0.552 136 G N -0.698 107.954 108.800 -0.246 0.000 2.766 136 G HA2 0.707 4.667 3.960 0.000 0.000 0.288 136 G HA3 0.707 4.667 3.960 0.000 0.000 0.288 136 G C -1.729 172.951 174.900 -0.366 0.000 1.408 136 G CA -1.099 43.773 45.100 -0.381 0.000 0.852 136 G HN 0.882 nan 8.290 nan 0.000 0.487 137 I N 0.247 120.548 120.570 -0.448 0.000 2.499 137 I HA 0.453 4.623 4.170 0.000 0.000 0.288 137 I C -0.686 175.303 176.117 -0.213 0.000 1.048 137 I CA -1.039 60.136 61.300 -0.207 0.000 1.062 137 I CB 2.175 40.177 38.000 0.004 0.000 1.238 137 I HN 0.304 nan 8.210 nan 0.000 0.426 138 V N 6.107 125.972 119.914 -0.081 0.000 2.513 138 V HA 0.777 4.897 4.120 0.000 0.000 0.299 138 V C -0.189 175.935 176.094 0.050 0.000 1.035 138 V CA 0.048 62.383 62.300 0.058 0.000 0.889 138 V CB 2.040 33.987 31.823 0.205 0.000 0.988 138 V HN 0.898 nan 8.190 nan 0.000 0.440 139 S N 4.170 119.910 115.700 0.066 0.000 2.667 139 S HA 1.054 5.524 4.470 0.000 0.000 0.292 139 S C -0.271 174.322 174.600 -0.011 0.000 1.126 139 S CA -0.211 57.987 58.200 -0.003 0.000 0.881 139 S CB 1.916 65.106 63.200 -0.017 0.000 1.132 139 S HN 2.000 nan 8.310 nan 0.000 0.492 140 G N -0.525 108.204 108.800 -0.118 0.000 2.336 140 G HA2 0.406 4.366 3.960 0.000 0.000 0.300 140 G HA3 0.406 4.366 3.960 0.000 0.000 0.300 140 G C -1.287 173.471 174.900 -0.236 0.000 1.375 140 G CA -0.881 44.161 45.100 -0.097 0.000 0.885 140 G HN 0.551 nan 8.290 nan 0.000 0.599 141 F N 1.567 121.505 119.950 -0.020 0.000 2.684 141 F HA 0.431 4.958 4.527 0.001 0.000 0.298 141 F C 1.745 177.536 175.800 -0.014 0.000 1.120 141 F CA 0.155 58.143 58.000 -0.021 0.000 1.332 141 F CB 0.739 39.725 39.000 -0.024 0.000 0.986 141 F HN 0.668 nan 8.300 nan 0.000 0.524 142 G N 0.397 109.263 108.800 0.109 0.000 2.611 142 G HA2 0.241 4.201 3.960 0.000 0.000 0.273 142 G HA3 0.241 4.201 3.960 0.000 0.000 0.273 142 G C 0.076 175.001 174.900 0.041 0.000 1.305 142 G CA -0.811 44.335 45.100 0.075 0.000 1.010 142 G HN 0.176 nan 8.290 nan 0.000 0.509 143 R N -0.755 119.765 120.500 0.034 0.000 2.585 143 R HA 0.107 4.447 4.340 0.000 0.000 0.275 143 R C 1.504 177.771 176.300 -0.055 0.000 1.018 143 R CA 0.703 56.810 56.100 0.011 0.000 1.072 143 R CB 0.265 30.587 30.300 0.036 0.000 0.953 143 R HN 0.653 nan 8.270 nan 0.000 0.419 144 T N -1.532 112.938 114.554 -0.141 0.000 3.081 144 T HA 0.029 4.380 4.350 0.000 0.000 0.255 144 T C 0.494 174.855 174.700 -0.564 0.000 1.113 144 T CA 0.493 62.387 62.100 -0.344 0.000 1.082 144 T CB 0.048 68.652 68.868 -0.439 0.000 0.939 144 T HN 0.503 nan 8.240 nan 0.000 0.506 145 H N 0.009 119.090 119.070 0.018 0.000 2.851 145 H HA 0.384 4.940 4.556 -0.000 0.000 0.372 145 H C 0.643 175.981 175.328 0.017 0.000 1.158 145 H CA -0.881 55.175 56.048 0.015 0.000 1.159 145 H CB 2.040 31.810 29.762 0.014 0.000 1.757 145 H HN 0.125 nan 8.280 nan 0.000 0.546 146 E N 0.884 121.164 120.200 0.134 0.000 2.209 146 E HA -0.152 4.198 4.350 0.000 0.000 0.196 146 E C -0.204 176.442 176.600 0.076 0.000 0.993 146 E CA 1.339 57.786 56.400 0.079 0.000 0.819 146 E CB 0.397 30.132 29.700 0.057 0.000 0.745 146 E HN 0.214 nan 8.360 nan 0.000 0.477 150 R N -0.030 120.524 120.500 0.090 0.000 2.691 150 R HA 0.464 4.804 4.340 0.000 0.000 0.259 150 R C -0.108 176.232 176.300 0.067 0.000 1.048 150 R CA -0.886 55.257 56.100 0.071 0.000 1.086 150 R CB 0.887 31.225 30.300 0.064 0.000 1.166 150 R HN 0.452 nan 8.270 nan 0.000 0.526 151 Q N 0.701 120.543 119.800 0.070 0.000 2.386 151 Q HA -0.016 4.324 4.340 0.000 0.000 0.282 151 Q C -0.037 176.015 176.000 0.087 0.000 1.050 151 Q CA 0.555 56.406 55.803 0.081 0.000 0.918 151 Q CB 0.932 29.722 28.738 0.087 0.000 1.266 151 Q HN 0.426 nan 8.270 nan 0.000 0.423 152 S N 0.165 115.930 115.700 0.108 0.000 2.580 152 S HA 0.153 4.623 4.470 0.000 0.000 0.274 152 S C 0.992 175.715 174.600 0.204 0.000 1.329 152 S CA -0.033 58.234 58.200 0.112 0.000 1.036 152 S CB 0.529 63.763 63.200 0.057 0.000 0.919 152 S HN 0.668 nan 8.310 nan 0.000 0.515 153 T N 1.725 116.375 114.554 0.160 0.000 3.086 153 T HA 0.333 4.683 4.350 0.000 0.000 0.250 153 T C 0.297 175.150 174.700 0.254 0.000 1.074 153 T CA -0.262 61.948 62.100 0.183 0.000 0.988 153 T CB 0.050 68.975 68.868 0.095 0.000 0.988 153 T HN 0.392 nan 8.240 nan 0.000 0.530 154 R N 1.126 121.731 120.500 0.175 0.000 2.599 154 R HA 0.543 4.883 4.340 0.000 0.000 0.295 154 R C -1.065 175.079 176.300 -0.259 0.000 0.963 154 R CA -1.230 54.896 56.100 0.044 0.000 0.883 154 R CB 1.643 31.933 30.300 -0.018 0.000 1.171 154 R HN 0.215 nan 8.270 nan 0.000 0.450 155 L N 2.464 123.335 121.223 -0.587 0.000 2.410 155 L HA 0.244 4.584 4.340 0.000 0.000 0.273 155 L C -0.274 176.307 176.870 -0.481 0.000 1.152 155 L CA 0.757 54.959 54.840 -1.063 0.000 0.855 155 L CB 0.231 41.710 42.059 -0.967 0.000 1.129 155 L HN 0.445 nan 8.230 nan 0.000 0.463 156 K N 5.646 125.805 120.400 -0.402 0.000 2.295 156 K HA 0.786 5.106 4.320 0.000 0.000 0.239 156 K C -0.992 175.506 176.600 -0.171 0.000 0.991 156 K CA -0.871 55.283 56.287 -0.221 0.000 0.845 156 K CB 2.098 34.501 32.500 -0.162 0.000 1.197 156 K HN 0.727 nan 8.250 nan 0.000 0.441 157 M N 0.204 119.738 119.600 -0.111 0.000 2.484 157 M HA 0.617 5.097 4.480 0.000 0.000 0.289 157 M C -1.752 174.523 176.300 -0.042 0.000 1.206 157 M CA -1.108 54.150 55.300 -0.070 0.000 0.892 157 M CB 1.953 34.510 32.600 -0.072 0.000 1.712 157 M HN 0.449 nan 8.290 nan 0.000 0.462 158 L N 1.210 122.420 121.223 -0.021 0.000 2.505 158 L HA 0.532 4.872 4.340 0.000 0.000 0.266 158 L C -1.226 175.635 176.870 -0.014 0.000 0.954 158 L CA -0.081 54.753 54.840 -0.010 0.000 0.852 158 L CB 2.299 44.361 42.059 0.004 0.000 1.282 158 L HN 0.957 nan 8.230 nan 0.000 0.403 159 E N 4.457 124.650 120.200 -0.012 0.000 2.129 159 E HA 0.453 4.803 4.350 0.000 0.000 0.283 159 E C -1.137 175.448 176.600 -0.025 0.000 1.080 159 E CA -0.511 55.874 56.400 -0.025 0.000 0.867 159 E CB 0.841 30.539 29.700 -0.003 0.000 1.056 159 E HN 0.559 nan 8.360 nan 0.000 0.404 160 V N 3.261 123.139 119.914 -0.059 0.000 2.417 160 V HA 0.562 4.682 4.120 0.000 0.000 0.291 160 V C -2.313 173.736 176.094 -0.075 0.000 1.024 160 V CA -2.508 59.774 62.300 -0.030 0.000 0.861 160 V CB 1.111 32.941 31.823 0.012 0.000 0.985 160 V HN 0.573 nan 8.190 nan 0.000 0.436 161 P HA 0.177 nan 4.420 nan 0.000 0.271 161 P C -0.962 176.315 177.300 -0.040 0.000 1.218 161 P CA 0.016 63.106 63.100 -0.017 0.000 0.780 161 P CB 0.494 32.214 31.700 0.033 0.000 0.901 162 Y N 0.856 121.157 120.300 0.001 0.000 2.425 162 Y HA 0.106 4.656 4.550 -0.000 0.000 0.331 162 Y C 0.888 176.740 175.900 -0.080 0.000 1.157 162 Y CA 0.433 58.514 58.100 -0.032 0.000 1.372 162 Y CB 0.468 38.870 38.460 -0.098 0.000 1.253 162 Y HN 0.065 nan 8.280 nan 0.000 0.536 163 V N 5.011 124.956 119.914 0.051 0.000 2.398 163 V HA 0.117 4.237 4.120 0.000 0.000 0.286 163 V C -0.103 175.939 176.094 -0.087 0.000 1.026 163 V CA -1.294 60.912 62.300 -0.155 0.000 0.868 163 V CB 1.341 32.864 31.823 -0.499 0.000 0.982 163 V HN 0.792 nan 8.190 nan 0.000 0.443 164 D N 4.721 125.062 120.400 -0.097 0.000 2.443 164 D HA -0.044 4.596 4.640 0.000 0.000 0.239 164 D C 1.016 177.277 176.300 -0.067 0.000 1.136 164 D CA -0.384 53.573 54.000 -0.072 0.000 0.879 164 D CB 1.246 42.008 40.800 -0.063 0.000 1.195 164 D HN 0.475 nan 8.370 nan 0.000 0.443 165 R N 2.259 122.734 120.500 -0.043 0.000 2.185 165 R HA -0.182 4.158 4.340 0.000 0.000 0.247 165 R C 1.530 177.823 176.300 -0.011 0.000 1.159 165 R CA 1.591 57.680 56.100 -0.019 0.000 0.988 165 R CB 0.035 30.325 30.300 -0.018 0.000 0.871 165 R HN 0.546 nan 8.270 nan 0.000 0.458 166 N N -0.846 117.843 118.700 -0.018 0.000 2.251 166 N HA -0.043 4.698 4.740 0.000 0.000 0.181 166 N C 1.609 177.122 175.510 0.005 0.000 1.019 166 N CA 1.096 54.144 53.050 -0.003 0.000 0.862 166 N CB -0.054 38.429 38.487 -0.007 0.000 0.992 166 N HN 0.080 nan 8.380 nan 0.000 0.429 167 S N 1.010 116.703 115.700 -0.011 0.000 2.399 167 S HA -0.113 4.357 4.470 0.000 0.000 0.231 167 S C 2.451 177.073 174.600 0.037 0.000 1.022 167 S CA 1.168 59.374 58.200 0.009 0.000 0.983 167 S CB -0.270 62.915 63.200 -0.024 0.000 0.803 167 S HN 0.639 nan 8.310 nan 0.000 0.480 168 C N 2.756 122.044 119.300 -0.020 0.000 2.505 168 C HA 0.155 4.615 4.460 0.000 0.000 0.279 168 C C 2.492 177.537 174.990 0.092 0.000 1.316 168 C CA 0.537 59.572 59.018 0.028 0.000 1.720 168 C CB -1.122 26.579 27.740 -0.064 0.000 2.050 168 C HN 0.673 nan 8.230 nan 0.000 0.493 169 K N 1.450 121.888 120.400 0.063 0.000 2.147 169 K HA -0.041 4.279 4.320 0.000 0.000 0.205 169 K C 1.905 178.551 176.600 0.077 0.000 1.049 169 K CA 1.602 57.935 56.287 0.077 0.000 0.936 169 K CB -0.526 32.007 32.500 0.054 0.000 0.722 169 K HN 0.558 nan 8.250 nan 0.000 0.446 170 L N 1.963 123.227 121.223 0.069 0.000 2.179 170 L HA -0.058 4.282 4.340 0.000 0.000 0.208 170 L C 2.567 179.483 176.870 0.076 0.000 1.096 170 L CA 1.132 56.009 54.840 0.061 0.000 0.779 170 L CB -0.333 41.757 42.059 0.052 0.000 0.922 170 L HN 0.400 nan 8.230 nan 0.000 0.443 171 S N -2.110 113.663 115.700 0.122 0.000 2.496 171 S HA -0.022 4.448 4.470 0.000 0.000 0.224 171 S C 1.144 175.812 174.600 0.114 0.000 0.996 171 S CA -0.061 58.220 58.200 0.134 0.000 0.927 171 S CB -0.054 63.301 63.200 0.260 0.000 0.774 171 S HN 0.241 nan 8.310 nan 0.000 0.524 172 S N 0.459 116.241 115.700 0.135 0.000 2.610 172 S HA 0.467 4.937 4.470 0.000 0.000 0.273 172 S C 0.697 175.346 174.600 0.082 0.000 1.274 172 S CA -0.630 57.675 58.200 0.174 0.000 1.023 172 S CB 1.204 64.561 63.200 0.262 0.000 0.962 172 S HN 0.334 nan 8.310 nan 0.000 0.523 173 S N 2.386 118.097 115.700 0.019 0.000 2.556 173 S HA 0.334 4.804 4.470 0.000 0.000 0.216 173 S C -0.655 173.582 174.600 -0.605 0.000 0.970 173 S CA -0.065 57.934 58.200 -0.334 0.000 0.912 173 S CB -0.147 62.722 63.200 -0.552 0.000 0.790 173 S HN 0.615 nan 8.310 nan 0.000 0.504 174 F N 1.465 121.476 119.950 0.103 0.000 2.577 174 F HA 0.486 5.013 4.527 -0.000 0.000 0.318 174 F C 0.120 175.987 175.800 0.111 0.000 1.065 174 F CA -1.925 56.099 58.000 0.040 0.000 0.929 174 F CB 0.794 39.711 39.000 -0.137 0.000 1.237 174 F HN -0.090 nan 8.300 nan 0.000 0.468 175 I N 2.643 123.358 120.570 0.243 0.000 2.671 175 I HA 0.056 4.226 4.170 0.000 0.000 0.285 175 I C -0.323 175.932 176.117 0.229 0.000 1.148 175 I CA 0.347 61.752 61.300 0.174 0.000 1.386 175 I CB -0.498 37.565 38.000 0.105 0.000 1.406 175 I HN 0.289 nan 8.210 nan 0.000 0.540 176 I N 7.591 128.290 120.570 0.214 0.000 2.269 176 I HA 0.092 4.262 4.170 0.000 0.000 0.293 176 I C 1.465 177.654 176.117 0.121 0.000 1.106 176 I CA 0.019 61.447 61.300 0.212 0.000 1.248 176 I CB 0.098 38.195 38.000 0.163 0.000 1.444 176 I HN 0.722 nan 8.210 nan 0.000 0.497 177 T N 2.610 117.226 114.554 0.102 0.000 2.667 177 T HA 0.055 4.405 4.350 0.000 0.000 0.305 177 T C 0.920 175.622 174.700 0.004 0.000 1.022 177 T CA -0.084 62.031 62.100 0.025 0.000 0.995 177 T CB 0.894 69.740 68.868 -0.038 0.000 1.026 177 T HN 0.572 nan 8.240 nan 0.000 0.527 178 Q N -0.085 119.688 119.800 -0.045 0.000 2.451 178 Q HA 0.068 4.408 4.340 0.000 0.000 0.206 178 Q C 1.439 177.390 176.000 -0.081 0.000 0.947 178 Q CA 0.153 55.925 55.803 -0.052 0.000 0.937 178 Q CB 0.006 28.704 28.738 -0.067 0.000 1.025 178 Q HN 0.536 nan 8.270 nan 0.000 0.511 179 N N 0.328 118.958 118.700 -0.117 0.000 2.398 179 N HA 0.059 4.799 4.740 0.000 0.000 0.188 179 N C 0.207 175.756 175.510 0.066 0.000 1.122 179 N CA 0.497 53.482 53.050 -0.108 0.000 0.866 179 N CB 0.382 38.734 38.487 -0.225 0.000 0.970 179 N HN 0.343 nan 8.380 nan 0.000 0.462 180 M N -0.626 119.016 119.600 0.070 0.000 2.644 180 M HA 0.593 5.073 4.480 0.000 0.000 0.304 180 M C -1.119 175.266 176.300 0.143 0.000 1.215 180 M CA -1.179 54.170 55.300 0.082 0.000 0.871 180 M CB 2.413 35.053 32.600 0.066 0.000 1.740 180 M HN -0.137 nan 8.290 nan 0.000 0.464 181 F N -1.000 118.961 119.950 0.018 0.000 2.613 181 F HA 0.875 5.402 4.527 0.000 0.000 0.314 181 F C -1.638 174.169 175.800 0.011 0.000 1.075 181 F CA -1.241 56.759 58.000 -0.000 0.000 0.945 181 F CB 1.008 40.006 39.000 -0.003 0.000 1.310 181 F HN 0.700 nan 8.300 nan 0.000 0.467 182 C N 2.283 121.703 119.300 0.200 0.000 2.366 182 C HA 0.971 5.431 4.460 0.000 0.000 0.345 182 C C 0.093 175.181 174.990 0.163 0.000 1.209 182 C CA -0.128 58.935 59.018 0.074 0.000 2.050 182 C CB 0.336 28.057 27.740 -0.032 0.000 2.359 182 C HN 1.100 nan 8.230 nan 0.000 0.527 183 A N 1.939 124.847 122.820 0.147 0.000 2.517 183 A HA 0.948 5.268 4.320 0.000 0.000 0.297 183 A C -0.146 177.565 177.584 0.212 0.000 1.050 183 A CA 0.414 52.508 52.037 0.095 0.000 0.694 183 A CB 1.153 20.080 19.000 -0.122 0.000 1.277 183 A HN 1.979 nan 8.150 nan 0.000 0.400 184 G N 0.139 109.052 108.800 0.188 0.000 2.384 184 G HA2 0.448 4.408 3.960 0.000 0.000 0.150 184 G HA3 0.448 4.408 3.960 0.000 0.000 0.150 184 G C 1.106 176.183 174.900 0.296 0.000 1.269 184 G CA 1.001 46.250 45.100 0.248 0.000 1.094 184 G HN 2.237 nan 8.290 nan 0.000 0.467 185 T N -0.204 114.319 114.554 -0.051 0.000 2.418 185 T HA -0.419 3.931 4.350 0.000 0.000 0.207 185 T C 1.373 176.060 174.700 -0.021 0.000 1.485 185 T CA 2.573 64.653 62.100 -0.034 0.000 1.014 185 T CB -1.168 67.695 68.868 -0.009 0.000 0.785 185 T HN 1.103 nan 8.240 nan 0.000 0.470 186 K N 1.959 122.359 120.400 0.001 0.000 2.510 186 K HA -0.130 4.190 4.320 0.000 0.000 0.272 186 K C 0.134 176.738 176.600 0.006 0.000 1.025 186 K CA 0.468 56.761 56.287 0.010 0.000 1.134 186 K CB 0.079 32.593 32.500 0.024 0.000 0.827 186 K HN 0.426 nan 8.250 nan 0.000 0.485 187 Q N 3.275 123.082 119.800 0.011 0.000 2.945 187 Q HA 0.065 4.405 4.340 0.000 0.000 0.323 187 Q C -1.066 174.944 176.000 0.018 0.000 1.188 187 Q CA 0.582 56.394 55.803 0.015 0.000 0.929 187 Q CB 0.179 28.933 28.738 0.025 0.000 1.531 187 Q HN 0.383 nan 8.270 nan 0.000 0.444 188 E N -0.030 120.181 120.200 0.017 0.000 2.248 188 E HA 0.529 4.879 4.350 0.000 0.000 0.267 188 E C -1.166 175.451 176.600 0.028 0.000 0.877 188 E CA -0.630 55.781 56.400 0.019 0.000 0.759 188 E CB 1.760 31.473 29.700 0.021 0.000 1.182 188 E HN 0.072 nan 8.360 nan 0.000 0.418 189 D N 0.108 120.524 120.400 0.026 0.000 2.926 189 D HA 0.355 4.995 4.640 0.000 0.000 0.282 189 D C -1.487 174.832 176.300 0.031 0.000 1.201 189 D CA -0.333 53.692 54.000 0.042 0.000 0.735 189 D CB 0.961 41.775 40.800 0.022 0.000 1.257 189 D HN 0.443 nan 8.370 nan 0.000 0.428 190 A N -0.191 122.652 122.820 0.039 0.000 2.250 190 A HA 0.785 5.105 4.320 0.000 0.000 0.283 190 A C 0.117 177.694 177.584 -0.011 0.000 1.206 190 A CA 0.154 52.201 52.037 0.017 0.000 0.840 190 A CB 0.564 19.564 19.000 -0.000 0.000 1.220 190 A HN 0.832 nan 8.150 nan 0.000 0.505 191 C N -2.421 116.874 119.300 -0.009 0.000 3.276 191 C HA 0.494 4.954 4.460 0.000 0.000 0.356 191 C C -0.504 174.500 174.990 0.023 0.000 1.477 191 C CA -0.512 58.507 59.018 0.002 0.000 1.204 191 C CB 0.567 28.310 27.740 0.006 0.000 1.637 191 C HN 1.085 nan 8.230 nan 0.000 0.446 192 Q N 0.573 120.398 119.800 0.041 0.000 2.315 192 Q HA 0.401 4.741 4.340 0.000 0.000 0.289 192 Q C 1.119 177.164 176.000 0.075 0.000 1.044 192 Q CA 1.999 57.843 55.803 0.070 0.000 0.920 192 Q CB 0.364 29.146 28.738 0.073 0.000 1.214 192 Q HN 1.789 nan 8.270 nan 0.000 0.392 193 G N 3.567 112.422 108.800 0.093 0.000 2.254 193 G HA2 -0.213 3.747 3.960 0.000 0.000 0.225 193 G HA3 -0.213 3.747 3.960 0.000 0.000 0.225 193 G C 0.422 175.363 174.900 0.069 0.000 1.003 193 G CA 0.219 45.370 45.100 0.086 0.000 0.622 193 G HN 0.737 nan 8.290 nan 0.000 0.507 194 D N 1.239 121.676 120.400 0.062 0.000 2.348 194 D HA 0.197 4.837 4.640 0.000 0.000 0.211 194 D C 1.390 177.719 176.300 0.048 0.000 0.998 194 D CA 0.752 54.784 54.000 0.053 0.000 0.873 194 D CB 0.081 40.903 40.800 0.037 0.000 0.925 194 D HN 0.375 nan 8.370 nan 0.000 0.524 195 S N -0.434 115.304 115.700 0.063 0.000 2.561 195 S HA 0.234 4.704 4.470 0.000 0.000 0.294 195 S C 1.601 176.202 174.600 0.002 0.000 1.294 195 S CA 0.852 59.103 58.200 0.085 0.000 1.055 195 S CB 0.768 64.084 63.200 0.194 0.000 0.819 195 S HN 0.477 nan 8.310 nan 0.000 0.503 196 G N 2.014 110.828 108.800 0.023 0.000 2.212 196 G HA2 -0.223 3.737 3.960 0.000 0.000 0.266 196 G HA3 -0.223 3.737 3.960 0.000 0.000 0.266 196 G C 0.479 175.409 174.900 0.050 0.000 0.978 196 G CA 0.162 45.260 45.100 -0.003 0.000 0.632 196 G HN 1.144 nan 8.290 nan 0.000 0.537 197 G N 0.293 109.137 108.800 0.073 0.000 2.651 197 G HA2 0.556 4.516 3.960 0.000 0.000 0.260 197 G HA3 0.556 4.516 3.960 0.000 0.000 0.260 197 G C -2.254 172.753 174.900 0.177 0.000 1.216 197 G CA -0.409 44.761 45.100 0.116 0.000 0.913 197 G HN 0.293 nan 8.290 nan 0.000 0.535 198 P HA 0.169 nan 4.420 nan 0.000 0.280 198 P C -0.760 176.692 177.300 0.253 0.000 1.244 198 P CA -0.062 63.178 63.100 0.233 0.000 0.784 198 P CB 0.941 32.809 31.700 0.280 0.000 0.913 199 H N 3.596 122.768 119.070 0.171 0.000 2.860 199 H HA 0.432 4.988 4.556 0.000 0.000 0.312 199 H C -1.198 174.190 175.328 0.101 0.000 0.995 199 H CA -0.715 55.401 56.048 0.113 0.000 1.311 199 H CB 0.927 30.724 29.762 0.058 0.000 1.478 199 H HN 0.184 nan 8.280 nan 0.000 0.508 200 V N 2.768 122.619 119.914 -0.105 0.000 2.919 200 V HA 0.681 4.801 4.120 0.000 0.000 0.316 200 V C -0.174 175.923 176.094 0.004 0.000 1.077 200 V CA -0.756 61.552 62.300 0.015 0.000 0.977 200 V CB 1.861 33.655 31.823 -0.049 0.000 1.039 200 V HN 0.700 nan 8.190 nan 0.000 0.441 201 T N 2.811 117.447 114.554 0.137 0.000 2.809 201 T HA 0.582 4.933 4.350 0.000 0.000 0.284 201 T C -0.311 174.472 174.700 0.139 0.000 0.992 201 T CA -0.443 61.739 62.100 0.136 0.000 0.957 201 T CB 1.227 70.197 68.868 0.171 0.000 0.942 201 T HN 1.047 nan 8.240 nan 0.000 0.439 202 R N 2.574 123.070 120.500 -0.006 0.000 2.390 202 R HA 0.592 4.932 4.340 0.000 0.000 0.291 202 R C -1.462 174.850 176.300 0.021 0.000 1.070 202 R CA -0.408 55.515 56.100 -0.295 0.000 1.014 202 R CB 0.234 30.131 30.300 -0.671 0.000 1.007 202 R HN 0.537 nan 8.270 nan 0.000 0.466 203 F N 4.224 124.153 119.950 -0.036 0.000 2.671 203 F HA 0.305 4.832 4.527 0.001 0.000 0.332 203 F C -0.740 175.111 175.800 0.086 0.000 1.189 203 F CA -0.710 57.334 58.000 0.072 0.000 0.988 203 F CB 1.270 40.392 39.000 0.203 0.000 1.258 203 F HN 0.822 nan 8.300 nan 0.000 0.471 204 K N 5.817 125.926 120.400 -0.486 0.000 3.257 204 K HA -0.248 4.072 4.320 0.000 0.000 0.270 204 K C -0.247 176.284 176.600 -0.116 0.000 0.984 204 K CA 1.130 57.223 56.287 -0.323 0.000 0.739 204 K CB -0.996 31.284 32.500 -0.366 0.000 1.351 204 K HN 0.912 nan 8.250 nan 0.000 0.463 205 D N -2.615 117.706 120.400 -0.132 0.000 2.946 205 D HA -0.132 4.508 4.640 0.000 0.000 0.202 205 D C -0.317 175.960 176.300 -0.038 0.000 1.068 205 D CA 2.089 56.050 54.000 -0.065 0.000 1.011 205 D CB -0.920 39.886 40.800 0.009 0.000 1.105 205 D HN 0.478 nan 8.370 nan 0.000 0.425 206 T N 0.751 115.268 114.554 -0.062 0.000 2.779 206 T HA 0.486 4.836 4.350 0.000 0.000 0.280 206 T C -0.186 174.388 174.700 -0.208 0.000 0.987 206 T CA -0.453 61.617 62.100 -0.051 0.000 0.966 206 T CB 0.980 69.854 68.868 0.009 0.000 0.933 206 T HN -0.096 nan 8.240 nan 0.000 0.442 207 Y N 2.176 122.319 120.300 -0.262 0.000 2.320 207 Y HA 0.566 5.116 4.550 0.000 0.000 0.334 207 Y C -0.214 175.306 175.900 -0.634 0.000 1.055 207 Y CA -1.150 56.741 58.100 -0.348 0.000 1.143 207 Y CB 0.621 38.752 38.460 -0.549 0.000 1.193 207 Y HN 0.530 nan 8.280 nan 0.000 0.477 208 F N 1.213 121.133 119.950 -0.050 0.000 2.495 208 F HA 0.506 5.033 4.527 -0.000 0.000 0.327 208 F C -0.420 175.356 175.800 -0.040 0.000 1.103 208 F CA -1.434 56.549 58.000 -0.028 0.000 0.949 208 F CB 1.308 40.365 39.000 0.094 0.000 1.142 208 F HN 0.058 nan 8.300 nan 0.000 0.457 209 V N 2.073 122.052 119.914 0.108 0.000 2.479 209 V HA 0.123 4.243 4.120 0.000 0.000 0.281 209 V C 0.602 176.832 176.094 0.226 0.000 1.031 209 V CA 0.382 62.756 62.300 0.124 0.000 1.038 209 V CB 0.269 32.160 31.823 0.114 0.000 0.981 209 V HN 1.036 nan 8.190 nan 0.000 0.478 210 T N 0.667 115.398 114.554 0.296 0.000 2.959 210 T HA 0.461 4.811 4.350 0.000 0.000 0.254 210 T C 0.682 175.613 174.700 0.386 0.000 1.003 210 T CA 0.423 62.703 62.100 0.300 0.000 0.950 210 T CB 0.793 69.845 68.868 0.308 0.000 1.090 210 T HN 0.955 nan 8.240 nan 0.000 0.503 211 G N 0.517 109.581 108.800 0.440 0.000 2.682 211 G HA2 0.675 4.635 3.960 0.000 0.000 0.290 211 G HA3 0.675 4.635 3.960 0.000 0.000 0.290 211 G C -2.034 173.069 174.900 0.339 0.000 1.425 211 G CA -0.988 44.351 45.100 0.398 0.000 0.807 211 G HN 0.306 nan 8.290 nan 0.000 0.482 212 I N 0.832 121.562 120.570 0.267 0.000 2.447 212 I HA 0.262 4.432 4.170 0.000 0.000 0.287 212 I C 0.057 176.262 176.117 0.147 0.000 1.023 212 I CA -1.037 60.388 61.300 0.209 0.000 1.083 212 I CB 2.217 40.294 38.000 0.127 0.000 1.245 212 I HN 0.164 nan 8.210 nan 0.000 0.434 213 V N 5.188 125.179 119.914 0.127 0.000 2.539 213 V HA -0.061 4.060 4.120 0.000 0.000 0.300 213 V C 0.870 176.912 176.094 -0.087 0.000 1.019 213 V CA 0.824 63.038 62.300 -0.142 0.000 1.160 213 V CB 0.769 32.570 31.823 -0.036 0.000 0.901 213 V HN 0.976 nan 8.190 nan 0.000 0.481 214 S N 4.837 120.394 115.700 -0.239 0.000 3.200 214 S HA 0.389 4.859 4.470 0.000 0.000 0.209 214 S C -0.089 174.560 174.600 0.082 0.000 0.869 214 S CA 0.101 58.313 58.200 0.020 0.000 0.820 214 S CB 0.543 63.765 63.200 0.036 0.000 0.834 214 S HN 0.895 nan 8.310 nan 0.000 0.622 215 W N -0.217 120.934 121.300 -0.248 0.000 2.937 215 W HA 0.629 5.289 4.660 0.001 0.000 0.360 215 W C -0.713 175.653 176.519 -0.255 0.000 1.215 215 W CA -0.579 56.592 57.345 -0.289 0.000 1.183 215 W CB 0.368 29.554 29.460 -0.458 0.000 1.458 215 W HN 0.579 nan 8.180 nan 0.000 0.574 216 G N 0.362 109.213 108.800 0.085 0.000 2.579 216 G HA2 0.414 4.374 3.960 0.000 0.000 0.292 216 G HA3 0.414 4.374 3.960 0.000 0.000 0.292 216 G C -2.064 172.940 174.900 0.174 0.000 1.484 216 G CA -0.965 44.113 45.100 -0.036 0.000 0.813 216 G HN 0.386 nan 8.290 nan 0.000 0.515 217 E N 0.782 121.091 120.200 0.181 0.000 1.861 217 E HA 0.472 4.822 4.350 0.000 0.000 0.263 217 E C 0.872 177.520 176.600 0.080 0.000 1.137 217 E CA 0.769 57.280 56.400 0.185 0.000 0.944 217 E CB 0.681 30.528 29.700 0.245 0.000 1.092 217 E HN 1.432 nan 8.360 nan 0.000 0.420 221 A N 1.851 124.663 122.820 -0.013 0.000 3.201 221 A HA -0.222 4.098 4.320 0.000 0.000 0.260 221 A C 1.326 178.888 177.584 -0.037 0.000 1.222 221 A CA 1.836 53.863 52.037 -0.017 0.000 1.124 221 A CB -1.535 17.468 19.000 0.005 0.000 1.155 221 A HN 0.920 nan 8.150 nan 0.000 0.924 222 R N -0.727 119.746 120.500 -0.045 0.000 0.717 222 R HA 0.240 4.580 4.340 0.000 0.000 0.053 222 R C 1.965 178.206 176.300 -0.098 0.000 0.433 222 R CA 0.706 56.773 56.100 -0.054 0.000 2.142 222 R CB -0.772 29.503 30.300 -0.041 0.000 0.472 222 R HN 1.462 nan 8.270 nan 0.000 0.803 223 G N 1.605 110.278 108.800 -0.210 0.000 2.437 223 G HA2 -0.305 3.656 3.960 0.000 0.000 0.343 223 G HA3 -0.305 3.656 3.960 0.000 0.000 0.343 223 G C -0.180 174.496 174.900 -0.374 0.000 0.890 223 G CA 1.208 46.162 45.100 -0.245 0.000 0.750 223 G HN 0.152 nan 8.290 nan 0.000 0.510 224 K N -1.188 118.914 120.400 -0.498 0.000 2.385 224 K HA 0.668 4.988 4.320 0.000 0.000 0.248 224 K C -0.852 175.368 176.600 -0.634 0.000 0.955 224 K CA -0.744 55.296 56.287 -0.410 0.000 0.816 224 K CB 1.840 34.245 32.500 -0.158 0.000 1.250 224 K HN 0.132 nan 8.250 nan 0.000 0.434 225 Y N -1.300 118.984 120.300 -0.026 0.000 2.693 225 Y HA 0.533 5.083 4.550 -0.000 0.000 0.331 225 Y C 0.906 176.742 175.900 -0.106 0.000 1.092 225 Y CA -1.139 56.940 58.100 -0.035 0.000 1.131 225 Y CB 1.347 39.799 38.460 -0.014 0.000 1.318 225 Y HN 0.662 nan 8.280 nan 0.000 0.510 226 G N 1.255 110.129 108.800 0.124 0.000 2.372 226 G HA2 0.526 4.486 3.960 0.000 0.000 0.283 226 G HA3 0.526 4.486 3.960 0.000 0.000 0.283 226 G C -1.035 173.703 174.900 -0.270 0.000 1.177 226 G CA -0.418 44.623 45.100 -0.098 0.000 0.842 226 G HN 0.320 nan 8.290 nan 0.000 0.503 227 I N 2.179 122.317 120.570 -0.721 0.000 2.330 227 I HA 0.315 4.485 4.170 0.000 0.000 0.289 227 I C -0.859 174.732 176.117 -0.877 0.000 1.001 227 I CA -1.275 59.495 61.300 -0.884 0.000 1.193 227 I CB 0.431 37.352 38.000 -1.799 0.000 1.345 227 I HN 0.315 nan 8.210 nan 0.000 0.461 228 Y N 3.152 123.015 120.300 -0.728 0.000 2.487 228 Y HA 0.408 4.958 4.550 0.000 0.000 0.337 228 Y C 0.994 176.578 175.900 -0.527 0.000 1.076 228 Y CA -0.902 56.772 58.100 -0.711 0.000 1.115 228 Y CB 1.419 39.151 38.460 -1.214 0.000 1.235 228 Y HN 0.391 nan 8.280 nan 0.000 0.468 229 T N 2.834 117.341 114.554 -0.078 0.000 2.814 229 T HA 0.102 4.452 4.350 0.000 0.000 0.297 229 T C -0.065 174.758 174.700 0.204 0.000 0.956 229 T CA -0.645 61.504 62.100 0.082 0.000 1.123 229 T CB 0.119 69.042 68.868 0.091 0.000 0.902 229 T HN 0.365 nan 8.240 nan 0.000 0.528 230 K N 3.826 124.418 120.400 0.320 0.000 2.315 230 K HA 0.186 4.506 4.320 0.000 0.000 0.291 230 K C 1.008 177.824 176.600 0.361 0.000 1.074 230 K CA -0.337 56.209 56.287 0.431 0.000 0.936 230 K CB 0.225 32.909 32.500 0.305 0.000 1.049 230 K HN 0.357 nan 8.250 nan 0.000 0.471 231 V N 3.284 123.409 119.914 0.353 0.000 2.490 231 V HA -0.253 3.867 4.120 0.000 0.000 0.250 231 V C 2.226 178.466 176.094 0.244 0.000 1.061 231 V CA 2.366 64.863 62.300 0.330 0.000 1.064 231 V CB -0.657 31.336 31.823 0.282 0.000 0.670 231 V HN 0.972 nan 8.190 nan 0.000 0.461 232 T N -1.292 113.341 114.554 0.132 0.000 2.929 232 T HA -0.076 4.274 4.350 0.000 0.000 0.271 232 T C 1.736 176.435 174.700 -0.002 0.000 1.085 232 T CA 1.207 63.339 62.100 0.053 0.000 1.125 232 T CB -0.348 68.505 68.868 -0.026 0.000 0.874 232 T HN 0.472 nan 8.240 nan 0.000 0.494 233 A N 0.071 122.841 122.820 -0.083 0.000 2.206 233 A HA 0.417 4.737 4.320 0.000 0.000 0.211 233 A C 1.125 178.346 177.584 -0.605 0.000 1.158 233 A CA 0.202 52.014 52.037 -0.375 0.000 0.761 233 A CB -0.561 18.095 19.000 -0.572 0.000 0.801 233 A HN 0.561 nan 8.150 nan 0.000 0.473 234 F N -1.503 118.533 119.950 0.144 0.000 2.817 234 F HA 0.326 4.853 4.527 0.000 0.000 0.319 234 F C 1.177 177.154 175.800 0.295 0.000 1.136 234 F CA -0.549 57.592 58.000 0.234 0.000 1.177 234 F CB -0.085 39.032 39.000 0.196 0.000 1.088 234 F HN 0.015 nan 8.300 nan 0.000 0.520 235 L N -0.132 121.276 121.223 0.308 0.000 2.042 235 L HA -0.217 4.123 4.340 0.000 0.000 0.210 235 L C 2.514 179.525 176.870 0.235 0.000 1.076 235 L CA 1.319 56.310 54.840 0.252 0.000 0.749 235 L CB -0.332 41.824 42.059 0.162 0.000 0.893 235 L HN 0.034 nan 8.230 nan 0.000 0.432 236 K N -0.900 119.635 120.400 0.226 0.000 2.103 236 K HA -0.201 4.119 4.320 0.000 0.000 0.204 236 K C 1.816 178.552 176.600 0.226 0.000 1.052 236 K CA 1.186 57.582 56.287 0.182 0.000 0.945 236 K CB -0.408 32.182 32.500 0.151 0.000 0.722 236 K HN 0.385 nan 8.250 nan 0.000 0.443 237 W N 1.796 123.199 121.300 0.173 0.000 2.363 237 W HA -0.108 4.553 4.660 0.000 0.000 0.296 237 W C 1.627 178.218 176.519 0.119 0.000 1.212 237 W CA 1.199 58.654 57.345 0.183 0.000 1.260 237 W CB -0.153 29.526 29.460 0.364 0.000 1.131 237 W HN -0.085 nan 8.180 nan 0.000 0.530 238 I N 0.175 120.961 120.570 0.360 0.000 2.353 238 I HA -0.244 3.926 4.170 0.000 0.000 0.248 238 I C 1.861 177.933 176.117 -0.074 0.000 1.119 238 I CA 1.711 63.098 61.300 0.144 0.000 1.417 238 I CB -0.572 37.599 38.000 0.284 0.000 1.078 238 I HN -0.117 nan 8.210 nan 0.000 0.421 239 D N 0.727 121.118 120.400 -0.014 0.000 2.117 239 D HA -0.111 4.529 4.640 0.000 0.000 0.198 239 D C 2.379 178.593 176.300 -0.145 0.000 0.982 239 D CA 1.090 55.052 54.000 -0.063 0.000 0.828 239 D CB 0.112 40.912 40.800 0.000 0.000 0.967 239 D HN 0.120 nan 8.370 nan 0.000 0.464 240 R N -0.118 120.286 120.500 -0.160 0.000 2.073 240 R HA -0.032 4.308 4.340 0.000 0.000 0.234 240 R C 2.346 178.457 176.300 -0.316 0.000 1.134 240 R CA 1.285 57.261 56.100 -0.206 0.000 0.952 240 R CB -0.303 29.876 30.300 -0.202 0.000 0.850 240 R HN 0.050 nan 8.270 nan 0.000 0.433 241 S N 0.920 116.324 115.700 -0.493 0.000 2.399 241 S HA -0.086 4.384 4.470 0.000 0.000 0.231 241 S C 1.739 176.034 174.600 -0.509 0.000 1.022 241 S CA 1.217 59.091 58.200 -0.544 0.000 0.983 241 S CB -0.033 62.687 63.200 -0.802 0.000 0.803 241 S HN 0.274 nan 8.310 nan 0.000 0.480 242 M N 0.547 119.771 119.600 -0.626 0.000 2.618 242 M HA 0.114 4.594 4.480 0.000 0.000 0.240 242 M C 0.496 176.524 176.300 -0.452 0.000 1.123 242 M CA 0.548 55.199 55.300 -1.083 0.000 1.060 242 M CB 0.124 32.210 32.600 -0.856 0.000 1.535 242 M HN -0.084 nan 8.290 nan 0.000 0.507 243 K N 0.488 120.744 120.400 -0.239 0.000 2.570 243 K HA 0.244 4.564 4.320 0.000 0.000 0.210 243 K C 0.148 176.721 176.600 -0.046 0.000 1.048 243 K CA 0.195 56.426 56.287 -0.094 0.000 1.167 243 K CB -0.093 32.353 32.500 -0.089 0.000 0.892 243 K HN 0.124 nan 8.250 nan 0.000 0.480 244 T N 0.000 114.558 114.554 0.007 0.000 3.816 244 T HA 0.000 4.350 4.350 0.000 0.000 0.228 244 T CA 0.000 62.121 62.100 0.034 0.000 1.349 244 T CB 0.000 68.916 68.868 0.079 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658