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 2b8o_1_L DATA FIRST_RESID 1 DATA SEQUENCE ANAFLXXLRP GSLXRXcKXX QcSFXXARXI FKDAXRTKLF WISYSDGDQc DATA SEQUENCE ASSPcQNGGS cKDQLQSYIc FcLPAFEGRN cETHKDDQLI cVNENGGcEQ DATA SEQUENCE YcSDHTGTKR ScRcHEGYSL LADGVScTPT VEYPCGKIPI LE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.025 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.033 19.000 0.054 0.000 0.831 2 N N 1.251 119.960 118.700 0.016 0.000 2.301 2 N HA 0.336 5.075 4.740 -0.001 0.000 0.267 2 N C 0.241 175.775 175.510 0.040 0.000 1.304 2 N CA 1.149 54.206 53.050 0.011 0.000 0.851 2 N CB 0.751 39.233 38.487 -0.008 0.000 1.070 2 N HN 1.321 nan 8.380 nan 0.000 0.483 3 A N 2.518 125.372 122.820 0.056 0.000 3.474 3 A HA 0.291 4.611 4.320 -0.001 0.000 0.251 3 A C 0.521 178.207 177.584 0.170 0.000 1.062 3 A CA -0.697 51.401 52.037 0.100 0.000 0.945 3 A CB -0.408 18.638 19.000 0.077 0.000 1.296 3 A HN 0.417 nan 8.150 nan 0.000 0.592 4 F N -0.220 119.733 119.950 0.006 0.000 2.703 4 F HA -0.362 4.164 4.527 -0.001 0.000 0.237 4 F C 0.758 176.558 175.800 0.000 0.000 1.387 4 F CA 2.592 60.594 58.000 0.003 0.000 1.850 4 F CB -0.808 38.194 39.000 0.004 0.000 0.553 4 F HN 0.372 nan 8.300 nan 0.000 0.364 9 R N 2.421 122.921 120.500 -0.000 0.000 2.308 9 R HA 0.606 4.946 4.340 -0.001 0.000 0.305 9 R C -2.153 174.134 176.300 -0.022 0.000 1.053 9 R CA -1.388 54.705 56.100 -0.011 0.000 0.957 9 R CB -0.203 30.092 30.300 -0.009 0.000 1.022 9 R HN 0.017 nan 8.270 nan 0.000 0.461 10 P HA -0.001 nan 4.420 nan 0.000 0.270 10 P C 0.127 177.392 177.300 -0.058 0.000 1.227 10 P CA -0.276 62.797 63.100 -0.045 0.000 0.788 10 P CB 0.304 31.976 31.700 -0.048 0.000 0.926 11 G N 0.491 109.245 108.800 -0.076 0.000 2.093 11 G HA2 0.219 4.178 3.960 -0.001 0.000 0.257 11 G HA3 0.219 4.178 3.960 -0.001 0.000 0.257 11 G C 0.049 174.880 174.900 -0.115 0.000 1.004 11 G CA 0.148 45.187 45.100 -0.101 0.000 0.949 11 G HN 0.618 nan 8.290 nan 0.000 0.400 12 S N 3.362 118.998 115.700 -0.106 0.000 2.720 12 S HA 0.495 4.964 4.470 -0.001 0.000 0.278 12 S C 0.110 174.646 174.600 -0.107 0.000 1.172 12 S CA -0.988 57.147 58.200 -0.108 0.000 1.019 12 S CB 0.398 63.556 63.200 -0.069 0.000 1.049 12 S HN 0.966 nan 8.310 nan 0.000 0.483 22 c N 2.363 121.231 118.600 0.446 0.000 2.648 22 c HA 0.198 4.768 4.570 -0.001 0.000 0.406 22 c C 1.403 175.769 174.090 0.459 0.000 1.406 22 c CA 0.629 57.171 56.329 0.354 0.000 1.610 22 c CB -0.379 42.251 42.510 0.201 0.000 2.451 22 c HN 0.769 nan 8.230 nan 0.000 0.608 23 S N 4.513 120.359 115.700 0.242 0.000 2.617 23 S HA 0.352 4.822 4.470 -0.001 0.000 0.259 23 S C 0.047 174.615 174.600 -0.052 0.000 1.301 23 S CA -0.477 57.839 58.200 0.193 0.000 0.984 23 S CB 0.285 63.547 63.200 0.104 0.000 0.954 23 S HN 0.629 nan 8.310 nan 0.000 0.572 31 F N 1.825 121.657 119.950 -0.196 0.000 2.746 31 F HA 0.240 4.766 4.527 -0.001 0.000 0.297 31 F C 1.586 177.320 175.800 -0.110 0.000 1.113 31 F CA 0.706 58.615 58.000 -0.151 0.000 1.367 31 F CB 0.140 39.052 39.000 -0.147 0.000 1.111 31 F HN -0.126 nan 8.300 nan 0.000 0.590 32 K N -0.903 119.506 120.400 0.016 0.000 11.134 32 K HA -0.310 4.010 4.320 -0.001 0.000 0.527 32 K C 0.093 176.699 176.600 0.009 0.000 0.391 32 K CA 2.036 58.317 56.287 -0.009 0.000 1.928 32 K CB -1.333 31.161 32.500 -0.009 0.000 0.781 32 K HN 0.071 nan 8.250 nan 0.000 1.243 33 D N 1.139 121.565 120.400 0.043 0.000 2.371 33 D HA 0.432 5.072 4.640 -0.001 0.000 0.256 33 D C 0.006 176.330 176.300 0.041 0.000 1.193 33 D CA 0.790 54.813 54.000 0.038 0.000 0.881 33 D CB 1.046 41.872 40.800 0.044 0.000 1.143 33 D HN 0.423 nan 8.370 nan 0.000 0.473 37 T N 2.185 116.648 114.554 -0.151 0.000 2.857 37 T HA -0.096 4.253 4.350 -0.001 0.000 0.266 37 T C 1.551 176.322 174.700 0.118 0.000 1.048 37 T CA 1.281 63.325 62.100 -0.094 0.000 1.139 37 T CB 0.025 68.917 68.868 0.041 0.000 0.874 37 T HN 0.149 nan 8.240 nan 0.000 0.455 38 K N 1.676 122.149 120.400 0.122 0.000 1.971 38 K HA -0.152 4.167 4.320 -0.001 0.000 0.221 38 K C 2.133 178.812 176.600 0.133 0.000 1.050 38 K CA 1.327 57.713 56.287 0.166 0.000 0.967 38 K CB -0.680 31.881 32.500 0.102 0.000 0.733 38 K HN 0.146 nan 8.250 nan 0.000 0.445 39 L N 0.484 121.735 121.223 0.048 0.000 2.113 39 L HA -0.253 4.086 4.340 -0.001 0.000 0.221 39 L C 2.566 179.482 176.870 0.076 0.000 1.084 39 L CA 2.027 56.888 54.840 0.035 0.000 0.787 39 L CB -1.345 40.713 42.059 -0.002 0.000 0.893 39 L HN 0.351 nan 8.230 nan 0.000 0.440 40 F N -1.276 118.608 119.950 -0.110 0.000 2.118 40 F HA -0.203 4.323 4.527 -0.001 0.000 0.293 40 F C 2.563 178.509 175.800 0.243 0.000 1.102 40 F CA 1.254 59.241 58.000 -0.022 0.000 1.247 40 F CB -0.572 38.251 39.000 -0.295 0.000 1.017 40 F HN 0.067 nan 8.300 nan 0.000 0.475 41 W N 0.487 121.843 121.300 0.093 0.000 2.363 41 W HA -0.232 4.427 4.660 -0.001 0.000 0.296 41 W C 2.198 178.718 176.519 0.003 0.000 1.212 41 W CA 1.051 58.458 57.345 0.103 0.000 1.260 41 W CB -0.340 29.288 29.460 0.279 0.000 1.131 41 W HN 0.118 nan 8.180 nan 0.000 0.530 42 I N 1.259 121.885 120.570 0.093 0.000 2.185 42 I HA -0.388 3.782 4.170 -0.001 0.000 0.246 42 I C 2.311 178.331 176.117 -0.162 0.000 1.088 42 I CA 2.503 63.779 61.300 -0.041 0.000 1.347 42 I CB -0.309 37.700 38.000 0.014 0.000 1.041 42 I HN -0.178 nan 8.210 nan 0.000 0.415 43 S N -2.091 113.508 115.700 -0.169 0.000 2.502 43 S HA 0.002 4.471 4.470 -0.001 0.000 0.215 43 S C 1.710 176.120 174.600 -0.316 0.000 1.009 43 S CA -0.095 57.983 58.200 -0.203 0.000 0.908 43 S CB -0.467 62.659 63.200 -0.123 0.000 0.801 43 S HN 0.462 nan 8.310 nan 0.000 0.505 44 Y N 3.881 123.855 120.300 -0.543 0.000 2.314 44 Y HA -0.028 4.521 4.550 -0.001 0.000 0.293 44 Y C 1.935 177.445 175.900 -0.650 0.000 1.129 44 Y CA 1.163 58.884 58.100 -0.632 0.000 1.201 44 Y CB -0.115 37.794 38.460 -0.919 0.000 0.999 44 Y HN 0.343 nan 8.280 nan 0.000 0.541 45 S N -1.220 113.904 115.700 -0.960 0.000 2.561 45 S HA 0.109 4.578 4.470 -0.001 0.000 0.245 45 S C 1.047 175.320 174.600 -0.546 0.000 1.001 45 S CA -0.078 57.553 58.200 -0.947 0.000 1.002 45 S CB -0.052 62.266 63.200 -1.471 0.000 0.805 45 S HN 0.550 nan 8.310 nan 0.000 0.458 46 D N 1.753 121.898 120.400 -0.425 0.000 2.414 46 D HA 0.276 4.915 4.640 -0.001 0.000 0.237 46 D C 0.959 177.129 176.300 -0.216 0.000 0.975 46 D CA 1.403 55.242 54.000 -0.268 0.000 0.917 46 D CB 0.705 41.379 40.800 -0.210 0.000 1.061 46 D HN 0.643 nan 8.370 nan 0.000 0.480 47 G N 1.199 109.860 108.800 -0.232 0.000 2.650 47 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.686 47 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.686 47 G C -1.003 173.826 174.900 -0.119 0.000 1.205 47 G CA -0.199 44.795 45.100 -0.176 0.000 0.781 47 G HN 0.250 nan 8.290 nan 0.000 0.648 48 D N 0.524 120.864 120.400 -0.100 0.000 2.393 48 D HA 0.494 5.133 4.640 -0.001 0.000 0.232 48 D C 1.588 177.857 176.300 -0.052 0.000 1.192 48 D CA -0.296 53.664 54.000 -0.067 0.000 0.882 48 D CB 1.121 41.882 40.800 -0.066 0.000 1.038 48 D HN 0.380 nan 8.370 nan 0.000 0.499 49 Q N 1.567 121.356 119.800 -0.018 0.000 2.291 49 Q HA -0.023 4.317 4.340 -0.001 0.000 0.205 49 Q C 1.426 177.385 176.000 -0.068 0.000 0.970 49 Q CA 0.764 56.573 55.803 0.010 0.000 0.876 49 Q CB 0.008 28.824 28.738 0.131 0.000 0.935 49 Q HN 0.562 nan 8.270 nan 0.000 0.455 50 c N -0.029 118.526 118.600 -0.074 0.000 2.536 50 c HA 0.245 4.815 4.570 -0.001 0.000 0.285 50 c C 2.139 176.151 174.090 -0.130 0.000 1.371 50 c CA 0.033 56.276 56.329 -0.144 0.000 1.675 50 c CB -1.552 40.916 42.510 -0.070 0.000 1.689 50 c HN 0.520 nan 8.230 nan 0.000 0.589 51 A N 1.186 123.943 122.820 -0.106 0.000 2.121 51 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 51 A C 2.144 179.673 177.584 -0.092 0.000 1.154 51 A CA 1.834 53.819 52.037 -0.086 0.000 0.679 51 A CB -0.339 18.618 19.000 -0.071 0.000 0.795 51 A HN 0.663 nan 8.150 nan 0.000 0.458 52 S N -0.725 114.901 115.700 -0.124 0.000 2.575 52 S HA 0.188 4.657 4.470 -0.001 0.000 0.215 52 S C 0.533 175.052 174.600 -0.135 0.000 0.966 52 S CA 0.485 58.614 58.200 -0.118 0.000 0.911 52 S CB -0.582 62.545 63.200 -0.123 0.000 0.780 52 S HN 1.032 nan 8.310 nan 0.000 0.514 53 S N 1.772 117.381 115.700 -0.153 0.000 3.436 53 S HA -0.077 4.392 4.470 -0.001 0.000 0.393 53 S C -1.702 172.798 174.600 -0.166 0.000 0.914 53 S CA 0.500 58.616 58.200 -0.141 0.000 1.317 53 S CB -2.145 60.999 63.200 -0.094 0.000 0.920 53 S HN 0.479 nan 8.310 nan 0.000 0.564 54 P HA 0.052 nan 4.420 nan 0.000 0.217 54 P C 0.362 177.587 177.300 -0.126 0.000 1.151 54 P CA 0.492 63.433 63.100 -0.265 0.000 0.828 54 P CB 0.055 31.364 31.700 -0.652 0.000 0.788 55 c N 1.707 120.246 118.600 -0.101 0.000 2.653 55 c HA 0.193 4.762 4.570 -0.001 0.000 0.421 55 c C 0.803 174.855 174.090 -0.064 0.000 1.334 55 c CA -0.352 55.954 56.329 -0.038 0.000 1.885 55 c CB -1.186 41.320 42.510 -0.006 0.000 2.645 55 c HN 0.336 nan 8.230 nan 0.000 0.601 56 Q N 1.827 121.584 119.800 -0.070 0.000 2.445 56 Q HA 0.471 4.810 4.340 -0.001 0.000 0.281 56 Q C -0.578 175.286 176.000 -0.227 0.000 1.101 56 Q CA -0.880 54.856 55.803 -0.112 0.000 0.833 56 Q CB 0.716 29.414 28.738 -0.066 0.000 1.416 56 Q HN 0.693 nan 8.270 nan 0.000 0.451 57 N N 0.050 118.566 118.700 -0.308 0.000 2.641 57 N HA -0.182 4.558 4.740 -0.001 0.000 0.267 57 N C 0.224 175.413 175.510 -0.535 0.000 1.087 57 N CA 1.075 53.761 53.050 -0.605 0.000 0.731 57 N CB -1.380 36.366 38.487 -1.235 0.000 0.886 57 N HN 1.162 nan 8.380 nan 0.000 0.547 58 G N -0.886 107.736 108.800 -0.296 0.000 2.395 58 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.300 58 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.300 58 G C 0.731 175.551 174.900 -0.134 0.000 0.998 58 G CA 0.708 45.694 45.100 -0.191 0.000 1.046 58 G HN 0.916 nan 8.290 nan 0.000 0.513 59 G N -1.160 107.578 108.800 -0.104 0.000 2.511 59 G HA2 0.689 4.648 3.960 -0.001 0.000 0.316 59 G HA3 0.689 4.648 3.960 -0.001 0.000 0.316 59 G C -0.210 174.699 174.900 0.014 0.000 1.210 59 G CA 0.109 45.196 45.100 -0.021 0.000 0.969 59 G HN 0.818 nan 8.290 nan 0.000 0.492 60 S N -1.047 114.708 115.700 0.092 0.000 2.659 60 S HA 0.327 4.796 4.470 -0.001 0.000 0.312 60 S C -0.543 174.150 174.600 0.155 0.000 1.114 60 S CA -0.501 57.738 58.200 0.066 0.000 1.063 60 S CB 1.157 64.356 63.200 -0.001 0.000 0.996 60 S HN 0.736 nan 8.310 nan 0.000 0.478 61 c N 4.037 122.687 118.600 0.083 0.000 2.527 61 c HA 0.593 5.162 4.570 -0.001 0.000 0.396 61 c C 0.174 174.325 174.090 0.101 0.000 1.289 61 c CA -0.319 56.081 56.329 0.119 0.000 2.047 61 c CB -0.468 42.050 42.510 0.012 0.000 2.568 61 c HN 0.927 nan 8.230 nan 0.000 0.573 62 K N 4.437 124.950 120.400 0.187 0.000 2.463 62 K HA 0.362 4.681 4.320 -0.001 0.000 0.255 62 K C -0.711 175.975 176.600 0.142 0.000 0.942 62 K CA -0.361 56.000 56.287 0.123 0.000 0.814 62 K CB 1.013 33.612 32.500 0.166 0.000 1.122 62 K HN 0.820 nan 8.250 nan 0.000 0.425 63 D N 2.380 122.828 120.400 0.080 0.000 2.357 63 D HA 0.105 4.744 4.640 -0.001 0.000 0.242 63 D C -0.401 175.935 176.300 0.059 0.000 1.153 63 D CA 0.580 54.624 54.000 0.073 0.000 0.918 63 D CB 0.789 41.603 40.800 0.024 0.000 1.181 63 D HN 0.414 nan 8.370 nan 0.000 0.435 64 Q N 0.584 120.412 119.800 0.046 0.000 2.878 64 Q HA 0.311 4.650 4.340 -0.001 0.000 0.341 64 Q C -0.938 175.058 176.000 -0.007 0.000 0.824 64 Q CA -0.815 54.998 55.803 0.017 0.000 0.811 64 Q CB 0.504 29.250 28.738 0.013 0.000 1.364 64 Q HN 0.423 nan 8.270 nan 0.000 0.514 65 L N 3.102 124.312 121.223 -0.022 0.000 2.295 65 L HA 0.108 4.448 4.340 -0.001 0.000 0.288 65 L C 0.042 176.889 176.870 -0.037 0.000 1.079 65 L CA 0.311 55.128 54.840 -0.038 0.000 0.830 65 L CB 0.208 42.242 42.059 -0.041 0.000 1.200 65 L HN 0.604 nan 8.230 nan 0.000 0.438 66 Q N 0.528 120.306 119.800 -0.036 0.000 2.481 66 Q HA -0.203 4.136 4.340 -0.001 0.000 0.258 66 Q C -0.062 175.931 176.000 -0.011 0.000 0.961 66 Q CA 1.179 56.965 55.803 -0.027 0.000 1.121 66 Q CB -1.628 27.086 28.738 -0.040 0.000 1.503 66 Q HN 0.919 nan 8.270 nan 0.000 0.544 67 S N -2.132 113.571 115.700 0.005 0.000 2.655 67 S HA 0.817 5.287 4.470 -0.001 0.000 0.266 67 S C -0.810 173.832 174.600 0.070 0.000 1.149 67 S CA -0.563 57.619 58.200 -0.030 0.000 0.818 67 S CB 1.737 64.843 63.200 -0.156 0.000 1.130 67 S HN 0.365 nan 8.310 nan 0.000 0.476 68 Y N -1.181 119.115 120.300 -0.006 0.000 2.698 68 Y HA 0.900 5.449 4.550 -0.001 0.000 0.332 68 Y C -0.868 175.046 175.900 0.024 0.000 1.119 68 Y CA -1.656 56.452 58.100 0.013 0.000 1.109 68 Y CB 1.168 39.635 38.460 0.012 0.000 1.308 68 Y HN 0.699 nan 8.280 nan 0.000 0.499 69 I N 1.870 122.592 120.570 0.254 0.000 2.540 69 I HA 0.234 4.403 4.170 -0.001 0.000 0.280 69 I C -1.258 175.000 176.117 0.235 0.000 1.083 69 I CA -0.445 60.937 61.300 0.137 0.000 1.080 69 I CB 1.238 39.304 38.000 0.111 0.000 1.205 69 I HN 0.690 nan 8.210 nan 0.000 0.459 70 c N 5.849 124.552 118.600 0.171 0.000 2.632 70 c HA 0.296 4.865 4.570 -0.001 0.000 0.415 70 c C 0.022 174.119 174.090 0.013 0.000 1.332 70 c CA 0.098 56.531 56.329 0.174 0.000 1.874 70 c CB -0.689 41.914 42.510 0.154 0.000 2.596 70 c HN 0.382 nan 8.230 nan 0.000 0.590 71 F N 2.700 122.668 119.950 0.031 0.000 2.361 71 F HA 0.324 4.850 4.527 -0.001 0.000 0.364 71 F C 0.663 176.470 175.800 0.012 0.000 1.117 71 F CA -0.442 57.570 58.000 0.019 0.000 1.071 71 F CB 0.485 39.492 39.000 0.011 0.000 1.188 71 F HN 0.525 nan 8.300 nan 0.000 0.464 72 c N 4.682 123.334 118.600 0.087 0.000 2.463 72 c HA 0.467 5.036 4.570 -0.001 0.000 0.380 72 c C 0.769 174.922 174.090 0.105 0.000 1.264 72 c CA -1.147 55.232 56.329 0.083 0.000 2.161 72 c CB 0.244 42.804 42.510 0.083 0.000 2.515 72 c HN 0.657 nan 8.230 nan 0.000 0.565 73 L N 3.701 124.981 121.223 0.094 0.000 2.464 73 L HA 0.162 4.501 4.340 -0.001 0.000 0.264 73 L C -1.064 175.928 176.870 0.204 0.000 1.199 73 L CA -0.886 54.026 54.840 0.120 0.000 0.818 73 L CB 0.515 42.611 42.059 0.063 0.000 1.102 73 L HN 0.512 nan 8.230 nan 0.000 0.473 74 P HA -0.278 nan 4.420 nan 0.000 0.218 74 P C 0.520 177.874 177.300 0.091 0.000 1.165 74 P CA 1.817 64.985 63.100 0.112 0.000 0.922 74 P CB 0.099 31.848 31.700 0.081 0.000 0.794 75 A N -2.652 120.224 122.820 0.094 0.000 2.310 75 A HA 0.242 4.561 4.320 -0.001 0.000 0.230 75 A C 0.091 177.283 177.584 -0.654 0.000 1.294 75 A CA 0.196 52.099 52.037 -0.224 0.000 0.898 75 A CB -1.229 17.588 19.000 -0.305 0.000 0.917 75 A HN 0.096 nan 8.150 nan 0.000 0.491 76 F N -1.014 118.919 119.950 -0.028 0.000 2.629 76 F HA 0.597 5.124 4.527 -0.001 0.000 0.316 76 F C 0.188 175.972 175.800 -0.026 0.000 1.081 76 F CA -0.789 57.183 58.000 -0.047 0.000 0.954 76 F CB 1.694 40.631 39.000 -0.106 0.000 1.337 76 F HN 0.363 nan 8.300 nan 0.000 0.474 77 E N -0.125 120.159 120.200 0.140 0.000 2.442 77 E HA 0.735 5.084 4.350 -0.001 0.000 0.278 77 E C -0.830 175.813 176.600 0.071 0.000 1.082 77 E CA -1.347 55.098 56.400 0.074 0.000 0.861 77 E CB 2.090 31.807 29.700 0.027 0.000 1.462 77 E HN 1.127 nan 8.360 nan 0.000 0.458 78 G N 0.207 109.030 108.800 0.038 0.000 2.515 78 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.686 78 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.686 78 G C 0.104 175.021 174.900 0.028 0.000 1.274 78 G CA -0.059 45.062 45.100 0.037 0.000 0.874 78 G HN 0.762 nan 8.290 nan 0.000 0.631 79 R N 0.134 120.649 120.500 0.026 0.000 2.103 79 R HA -0.107 4.232 4.340 -0.001 0.000 0.242 79 R C 1.229 177.584 176.300 0.092 0.000 1.142 79 R CA 2.288 58.405 56.100 0.029 0.000 0.960 79 R CB -0.205 30.104 30.300 0.016 0.000 0.858 79 R HN 0.446 nan 8.270 nan 0.000 0.439 80 N N -0.952 117.808 118.700 0.101 0.000 2.338 80 N HA 0.159 4.899 4.740 -0.001 0.000 0.251 80 N C -0.609 174.934 175.510 0.055 0.000 1.199 80 N CA 0.363 53.473 53.050 0.101 0.000 0.879 80 N CB 0.640 39.180 38.487 0.088 0.000 1.159 80 N HN 0.259 nan 8.380 nan 0.000 0.514 81 c N 0.911 119.547 118.600 0.060 0.000 4.320 81 c HA -0.165 4.405 4.570 -0.001 0.000 0.281 81 c C 2.188 176.336 174.090 0.096 0.000 1.432 81 c CA 0.959 57.330 56.329 0.070 0.000 1.884 81 c CB -1.864 40.647 42.510 0.002 0.000 1.378 81 c HN 0.647 nan 8.230 nan 0.000 0.771 82 E N 0.910 121.169 120.200 0.097 0.000 2.204 82 E HA -0.139 4.211 4.350 -0.001 0.000 0.195 82 E C 0.414 177.163 176.600 0.248 0.000 0.990 82 E CA 1.570 58.053 56.400 0.137 0.000 0.821 82 E CB -0.426 29.342 29.700 0.114 0.000 0.750 82 E HN 0.695 nan 8.360 nan 0.000 0.477 83 T N 2.755 117.434 114.554 0.209 0.000 2.749 83 T HA 0.179 4.528 4.350 -0.001 0.000 0.295 83 T C -0.345 174.461 174.700 0.176 0.000 0.936 83 T CA -0.306 61.922 62.100 0.214 0.000 1.060 83 T CB 0.284 69.214 68.868 0.103 0.000 0.904 83 T HN 0.179 nan 8.240 nan 0.000 0.500 84 H N 3.037 122.080 119.070 -0.046 0.000 2.652 84 H HA 0.201 4.756 4.556 -0.001 0.000 0.298 84 H C 0.863 176.030 175.328 -0.269 0.000 1.076 84 H CA -0.622 55.224 56.048 -0.337 0.000 1.360 84 H CB 1.455 31.091 29.762 -0.210 0.000 1.421 84 H HN 0.597 nan 8.280 nan 0.000 0.464 85 K N 1.631 121.892 120.400 -0.232 0.000 2.209 85 K HA -0.122 4.197 4.320 -0.001 0.000 0.204 85 K C 0.550 177.089 176.600 -0.102 0.000 1.048 85 K CA 1.134 57.340 56.287 -0.136 0.000 0.940 85 K CB 0.199 32.611 32.500 -0.146 0.000 0.729 85 K HN 0.534 nan 8.250 nan 0.000 0.451 86 D N 0.805 121.131 120.400 -0.125 0.000 2.347 86 D HA -0.070 4.569 4.640 -0.001 0.000 0.215 86 D C 0.153 176.421 176.300 -0.052 0.000 0.976 86 D CA 0.925 54.879 54.000 -0.077 0.000 0.884 86 D CB 0.090 40.844 40.800 -0.076 0.000 0.915 86 D HN 0.123 nan 8.370 nan 0.000 0.526 87 D N 0.066 120.433 120.400 -0.056 0.000 2.643 87 D HA 0.085 4.724 4.640 -0.001 0.000 0.244 87 D C 0.896 177.169 176.300 -0.045 0.000 1.257 87 D CA -0.001 53.963 54.000 -0.060 0.000 0.831 87 D CB 0.574 41.306 40.800 -0.113 0.000 1.043 87 D HN 0.008 nan 8.370 nan 0.000 0.488 88 Q N 0.061 119.839 119.800 -0.036 0.000 2.118 88 Q HA 0.131 4.471 4.340 -0.001 0.000 0.219 88 Q C 0.396 176.383 176.000 -0.022 0.000 0.794 88 Q CA -0.340 55.447 55.803 -0.027 0.000 1.035 88 Q CB 1.073 29.796 28.738 -0.025 0.000 1.177 88 Q HN 0.134 nan 8.270 nan 0.000 0.478 89 L N 3.108 124.319 121.223 -0.021 0.000 2.450 89 L HA 0.162 4.501 4.340 -0.001 0.000 0.256 89 L C 0.021 176.886 176.870 -0.008 0.000 1.374 89 L CA 0.232 55.064 54.840 -0.013 0.000 1.210 89 L CB -0.863 41.190 42.059 -0.010 0.000 1.394 89 L HN 0.077 nan 8.230 nan 0.000 0.438 90 I N -2.634 117.929 120.570 -0.011 0.000 3.023 90 I HA 0.335 4.504 4.170 -0.001 0.000 0.312 90 I C 0.840 176.950 176.117 -0.011 0.000 1.056 90 I CA -1.003 60.289 61.300 -0.013 0.000 1.033 90 I CB 1.398 39.388 38.000 -0.017 0.000 1.233 90 I HN 0.006 nan 8.210 nan 0.000 0.462 91 c N 1.229 119.820 118.600 -0.015 0.000 2.456 91 c HA 0.025 4.594 4.570 -0.001 0.000 0.279 91 c C 2.380 176.464 174.090 -0.009 0.000 1.427 91 c CA -0.074 56.249 56.329 -0.010 0.000 1.778 91 c CB -1.015 41.487 42.510 -0.014 0.000 1.842 91 c HN 0.726 nan 8.230 nan 0.000 0.531 92 V N 1.332 121.239 119.914 -0.013 0.000 3.041 92 V HA -0.044 4.076 4.120 -0.001 0.000 0.260 92 V C 0.759 176.847 176.094 -0.009 0.000 1.105 92 V CA 1.239 63.532 62.300 -0.011 0.000 1.125 92 V CB -0.766 31.049 31.823 -0.013 0.000 0.730 92 V HN 0.579 nan 8.190 nan 0.000 0.479 93 N N 1.425 120.120 118.700 -0.010 0.000 2.589 93 N HA 0.157 4.897 4.740 -0.001 0.000 0.232 93 N C -0.071 175.434 175.510 -0.009 0.000 1.015 93 N CA -0.136 52.907 53.050 -0.010 0.000 0.931 93 N CB 0.084 38.563 38.487 -0.012 0.000 1.150 93 N HN 0.081 nan 8.380 nan 0.000 0.512 94 E N 1.901 122.096 120.200 -0.008 0.000 2.269 94 E HA -0.318 4.031 4.350 -0.001 0.000 0.223 94 E C -0.318 176.280 176.600 -0.005 0.000 1.244 94 E CA 0.565 56.960 56.400 -0.008 0.000 0.713 94 E CB -1.895 27.799 29.700 -0.010 0.000 1.178 94 E HN 0.853 nan 8.360 nan 0.000 0.370 95 N N -0.804 117.896 118.700 -0.000 0.000 2.727 95 N HA -0.232 4.507 4.740 -0.001 0.000 0.249 95 N C 0.700 176.214 175.510 0.006 0.000 1.048 95 N CA 2.206 55.260 53.050 0.007 0.000 0.714 95 N CB -1.250 37.243 38.487 0.010 0.000 0.959 95 N HN 0.792 nan 8.380 nan 0.000 0.544 96 G N -1.035 107.765 108.800 0.001 0.000 2.420 96 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.305 96 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.305 96 G C 1.589 176.490 174.900 0.001 0.000 0.971 96 G CA 1.410 46.511 45.100 0.001 0.000 0.843 96 G HN 1.822 nan 8.290 nan 0.000 0.512 97 G N -2.698 106.100 108.800 -0.004 0.000 2.225 97 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.254 97 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.254 97 G C 0.851 175.744 174.900 -0.010 0.000 0.988 97 G CA 0.618 45.713 45.100 -0.008 0.000 0.625 97 G HN 1.501 nan 8.290 nan 0.000 0.527 98 c N 0.859 119.457 118.600 -0.004 0.000 2.662 98 c HA 0.444 5.013 4.570 -0.001 0.000 0.420 98 c C 1.905 175.976 174.090 -0.031 0.000 1.314 98 c CA 0.590 56.914 56.329 -0.009 0.000 1.963 98 c CB 1.074 43.593 42.510 0.015 0.000 2.686 98 c HN 0.622 nan 8.230 nan 0.000 0.609 99 E N 0.477 120.640 120.200 -0.060 0.000 2.086 99 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 99 E C 1.588 178.105 176.600 -0.139 0.000 0.975 99 E CA 1.164 57.505 56.400 -0.098 0.000 0.813 99 E CB 0.260 29.887 29.700 -0.123 0.000 0.768 99 E HN 0.764 nan 8.360 nan 0.000 0.457 100 Q N -1.382 118.318 119.800 -0.168 0.000 2.451 100 Q HA 0.151 4.491 4.340 -0.001 0.000 0.189 100 Q C -0.543 175.388 176.000 -0.115 0.000 0.862 100 Q CA -0.249 55.386 55.803 -0.279 0.000 0.786 100 Q CB 0.554 28.986 28.738 -0.510 0.000 1.295 100 Q HN 0.050 nan 8.270 nan 0.000 0.580 101 Y N -0.443 119.858 120.300 0.001 0.000 2.352 101 Y HA 0.448 4.997 4.550 -0.001 0.000 0.326 101 Y C -0.488 175.415 175.900 0.004 0.000 1.166 101 Y CA -1.979 56.128 58.100 0.011 0.000 1.182 101 Y CB 1.447 39.924 38.460 0.029 0.000 1.216 101 Y HN 0.280 nan 8.280 nan 0.000 0.474 102 c N 1.875 120.582 118.600 0.178 0.000 2.441 102 c HA 0.824 5.393 4.570 -0.001 0.000 0.318 102 c C -0.719 173.389 174.090 0.030 0.000 1.222 102 c CA -0.290 56.087 56.329 0.081 0.000 1.474 102 c CB 0.054 42.592 42.510 0.046 0.000 2.125 102 c HN 0.810 nan 8.230 nan 0.000 0.479 103 S N 4.303 120.007 115.700 0.008 0.000 2.594 103 S HA 0.420 4.889 4.470 -0.001 0.000 0.296 103 S C -1.003 173.479 174.600 -0.196 0.000 1.124 103 S CA -0.460 57.686 58.200 -0.091 0.000 1.011 103 S CB 1.192 64.350 63.200 -0.071 0.000 1.016 103 S HN 0.830 nan 8.310 nan 0.000 0.485 104 D N 1.220 121.469 120.400 -0.252 0.000 2.360 104 D HA 0.259 4.898 4.640 -0.001 0.000 0.242 104 D C 0.262 176.236 176.300 -0.543 0.000 1.184 104 D CA 0.353 54.208 54.000 -0.242 0.000 0.930 104 D CB 0.385 41.096 40.800 -0.148 0.000 1.161 104 D HN 0.696 nan 8.370 nan 0.000 0.447 105 H N -1.578 117.490 119.070 -0.003 0.000 3.377 105 H HA 0.111 4.666 4.556 -0.001 0.000 0.243 105 H C -0.591 174.734 175.328 -0.006 0.000 1.264 105 H CA -0.205 55.841 56.048 -0.004 0.000 1.021 105 H CB 0.291 30.052 29.762 -0.002 0.000 2.781 105 H HN 0.156 nan 8.280 nan 0.000 0.643 106 T N 1.345 115.920 114.554 0.036 0.000 2.328 106 T HA 0.022 4.371 4.350 -0.001 0.000 0.214 106 T C 1.304 176.024 174.700 0.032 0.000 1.138 106 T CA 1.907 64.019 62.100 0.020 0.000 2.037 106 T CB -0.542 68.323 68.868 -0.006 0.000 1.069 106 T HN 0.918 nan 8.240 nan 0.000 0.439 107 G N 2.461 111.280 108.800 0.033 0.000 2.370 107 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.174 107 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.174 107 G C 0.100 175.017 174.900 0.028 0.000 1.002 107 G CA -0.020 45.095 45.100 0.025 0.000 0.730 107 G HN 0.901 nan 8.290 nan 0.000 0.497 108 T N -0.637 113.944 114.554 0.046 0.000 2.693 108 T HA 0.474 4.823 4.350 -0.001 0.000 0.304 108 T C -1.028 173.708 174.700 0.060 0.000 1.471 108 T CA -0.786 61.338 62.100 0.039 0.000 0.993 108 T CB 2.136 71.020 68.868 0.027 0.000 1.554 108 T HN 0.341 nan 8.240 nan 0.000 0.496 109 K N 1.276 121.704 120.400 0.046 0.000 2.270 109 K HA 0.382 4.701 4.320 -0.001 0.000 0.276 109 K C 0.404 177.073 176.600 0.116 0.000 1.023 109 K CA -0.624 55.697 56.287 0.057 0.000 0.955 109 K CB 0.572 33.091 32.500 0.031 0.000 0.975 109 K HN 0.583 nan 8.250 nan 0.000 0.471 110 R N 1.027 121.586 120.500 0.098 0.000 2.811 110 R HA 0.049 4.389 4.340 -0.001 0.000 0.265 110 R C -0.874 175.514 176.300 0.147 0.000 1.026 110 R CA 0.091 56.262 56.100 0.118 0.000 1.142 110 R CB 0.140 30.465 30.300 0.042 0.000 1.027 110 R HN 0.399 nan 8.270 nan 0.000 0.465 111 S N 0.190 116.002 115.700 0.186 0.000 2.536 111 S HA 0.567 5.036 4.470 -0.001 0.000 0.298 111 S C -0.772 173.889 174.600 0.102 0.000 1.083 111 S CA -1.046 57.241 58.200 0.145 0.000 0.995 111 S CB 1.296 64.617 63.200 0.201 0.000 1.058 111 S HN 0.666 nan 8.310 nan 0.000 0.488 112 c N 2.361 121.006 118.600 0.075 0.000 2.329 112 c HA 0.683 5.252 4.570 -0.001 0.000 0.329 112 c C 0.766 174.901 174.090 0.074 0.000 1.275 112 c CA -0.783 55.586 56.329 0.066 0.000 1.726 112 c CB 0.117 42.646 42.510 0.033 0.000 2.291 112 c HN 0.864 nan 8.230 nan 0.000 0.514 113 R N 1.006 121.570 120.500 0.108 0.000 2.923 113 R HA 0.821 5.161 4.340 -0.001 0.000 0.252 113 R C -0.940 175.390 176.300 0.050 0.000 1.130 113 R CA -0.456 55.719 56.100 0.125 0.000 1.043 113 R CB 1.298 31.729 30.300 0.219 0.000 1.205 113 R HN 0.710 nan 8.270 nan 0.000 0.495 114 c N -0.723 117.907 118.600 0.051 0.000 2.973 114 c HA 0.447 5.017 4.570 -0.001 0.000 0.329 114 c C -0.152 173.943 174.090 0.008 0.000 1.327 114 c CA -0.758 55.533 56.329 -0.063 0.000 1.632 114 c CB 1.500 44.037 42.510 0.046 0.000 2.098 114 c HN 0.681 nan 8.230 nan 0.000 0.469 115 H N 0.755 119.761 119.070 -0.108 0.000 2.505 115 H HA 0.247 4.803 4.556 -0.001 0.000 0.355 115 H C -0.209 175.249 175.328 0.216 0.000 1.179 115 H CA 0.087 56.194 56.048 0.098 0.000 1.343 115 H CB 1.130 30.942 29.762 0.084 0.000 1.501 115 H HN 0.786 nan 8.280 nan 0.000 0.569 116 E N 1.158 121.297 120.200 -0.102 0.000 2.493 116 E HA 0.124 4.473 4.350 -0.001 0.000 0.255 116 E C 0.702 177.346 176.600 0.073 0.000 0.999 116 E CA 1.258 57.641 56.400 -0.029 0.000 0.934 116 E CB -0.492 29.129 29.700 -0.133 0.000 0.940 116 E HN 0.872 nan 8.360 nan 0.000 0.473 117 G N 2.954 111.727 108.800 -0.045 0.000 2.336 117 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.194 117 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.194 117 G C -0.541 174.090 174.900 -0.448 0.000 0.999 117 G CA -0.045 44.882 45.100 -0.289 0.000 0.669 117 G HN 0.447 nan 8.290 nan 0.000 0.482 118 Y N 0.909 121.230 120.300 0.035 0.000 2.662 118 Y HA 0.765 5.315 4.550 -0.001 0.000 0.335 118 Y C 0.544 176.445 175.900 0.003 0.000 1.066 118 Y CA -0.438 57.666 58.100 0.007 0.000 1.116 118 Y CB 2.033 40.487 38.460 -0.011 0.000 1.308 118 Y HN 0.505 nan 8.280 nan 0.000 0.502 119 S N 0.263 116.071 115.700 0.180 0.000 2.595 119 S HA 0.624 5.093 4.470 -0.001 0.000 0.281 119 S C -1.735 172.904 174.600 0.065 0.000 1.117 119 S CA -0.831 57.425 58.200 0.093 0.000 0.873 119 S CB 1.664 64.900 63.200 0.059 0.000 1.108 119 S HN 0.515 nan 8.310 nan 0.000 0.477 120 L N 2.514 123.762 121.223 0.042 0.000 2.380 120 L HA 0.383 4.723 4.340 -0.001 0.000 0.273 120 L C 0.072 176.952 176.870 0.017 0.000 1.138 120 L CA -0.449 54.404 54.840 0.022 0.000 0.832 120 L CB 0.201 42.273 42.059 0.023 0.000 1.124 120 L HN 0.727 nan 8.230 nan 0.000 0.454 121 L N 3.392 124.620 121.223 0.008 0.000 2.598 121 L HA 0.263 4.603 4.340 -0.001 0.000 0.202 121 L C 1.679 178.552 176.870 0.005 0.000 1.190 121 L CA 0.875 55.719 54.840 0.006 0.000 0.869 121 L CB -0.481 41.577 42.059 -0.001 0.000 1.529 121 L HN 0.794 nan 8.230 nan 0.000 0.520 122 A N 0.227 123.049 122.820 0.003 0.000 1.898 122 A HA -0.183 4.137 4.320 -0.001 0.000 0.216 122 A C 1.505 179.090 177.584 0.001 0.000 1.181 122 A CA 1.524 53.563 52.037 0.002 0.000 0.620 122 A CB -0.804 18.197 19.000 0.001 0.000 0.819 122 A HN 0.849 nan 8.150 nan 0.000 0.442 123 D N -1.711 118.688 120.400 -0.001 0.000 2.264 123 D HA 0.171 4.810 4.640 -0.001 0.000 0.208 123 D C 1.331 177.632 176.300 0.000 0.000 0.966 123 D CA 1.241 55.239 54.000 -0.002 0.000 0.864 123 D CB -0.784 40.013 40.800 -0.005 0.000 0.933 123 D HN 0.949 nan 8.370 nan 0.000 0.499 124 G N -0.705 108.096 108.800 0.002 0.000 2.157 124 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.248 124 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.248 124 G C 0.868 175.771 174.900 0.005 0.000 0.979 124 G CA 0.854 45.958 45.100 0.006 0.000 0.650 124 G HN 0.951 nan 8.290 nan 0.000 0.529 125 V N -3.846 116.066 119.914 -0.004 0.000 3.426 125 V HA 0.557 4.676 4.120 -0.001 0.000 0.271 125 V C 0.792 176.869 176.094 -0.028 0.000 1.530 125 V CA 0.892 63.186 62.300 -0.010 0.000 1.021 125 V CB 0.641 32.458 31.823 -0.010 0.000 0.824 125 V HN 0.475 nan 8.190 nan 0.000 0.432 126 S N 0.448 116.130 115.700 -0.029 0.000 2.537 126 S HA 0.674 5.143 4.470 -0.001 0.000 0.301 126 S C -0.407 174.164 174.600 -0.048 0.000 1.092 126 S CA -0.327 57.844 58.200 -0.048 0.000 1.048 126 S CB 1.819 64.996 63.200 -0.038 0.000 1.053 126 S HN 0.497 nan 8.310 nan 0.000 0.501 127 c N 1.800 120.348 118.600 -0.086 0.000 2.376 127 c HA 0.857 5.427 4.570 -0.001 0.000 0.335 127 c C 0.733 174.814 174.090 -0.015 0.000 1.229 127 c CA -0.519 55.767 56.329 -0.072 0.000 1.867 127 c CB 1.029 43.424 42.510 -0.192 0.000 2.319 127 c HN 0.860 nan 8.230 nan 0.000 0.515 128 T N 3.032 117.637 114.554 0.086 0.000 2.893 128 T HA 0.515 4.864 4.350 -0.001 0.000 0.293 128 T C -2.909 171.917 174.700 0.211 0.000 1.027 128 T CA -1.333 60.845 62.100 0.130 0.000 0.988 128 T CB 1.493 70.396 68.868 0.058 0.000 1.043 128 T HN 0.347 nan 8.240 nan 0.000 0.461 129 P HA 0.143 nan 4.420 nan 0.000 0.266 129 P C 0.578 177.860 177.300 -0.030 0.000 1.195 129 P CA 0.055 63.166 63.100 0.017 0.000 0.768 129 P CB 0.703 32.387 31.700 -0.027 0.000 0.838 130 T N -0.723 113.782 114.554 -0.082 0.000 3.056 130 T HA 0.116 4.466 4.350 -0.001 0.000 0.243 130 T C 0.870 175.531 174.700 -0.064 0.000 0.995 130 T CA 0.325 62.394 62.100 -0.052 0.000 1.091 130 T CB -0.664 68.183 68.868 -0.035 0.000 0.990 130 T HN 0.217 nan 8.240 nan 0.000 0.464 131 V N 0.127 119.983 119.914 -0.097 0.000 3.336 131 V HA 0.486 4.605 4.120 -0.001 0.000 0.304 131 V C 1.473 177.519 176.094 -0.079 0.000 1.073 131 V CA -0.499 61.761 62.300 -0.067 0.000 1.074 131 V CB 1.242 33.030 31.823 -0.058 0.000 1.161 131 V HN 0.413 nan 8.190 nan 0.000 0.460 132 E N 0.244 120.425 120.200 -0.031 0.000 2.033 132 E HA -0.039 4.310 4.350 -0.001 0.000 0.189 132 E C -0.104 176.335 176.600 -0.268 0.000 0.979 132 E CA 0.933 57.278 56.400 -0.092 0.000 0.802 132 E CB 0.057 29.785 29.700 0.046 0.000 0.763 132 E HN 0.799 nan 8.360 nan 0.000 0.449 133 Y N 1.449 121.721 120.300 -0.047 0.000 2.944 133 Y HA 0.307 4.857 4.550 0.000 0.000 0.335 133 Y C -2.116 173.744 175.900 -0.066 0.000 1.075 133 Y CA -2.256 55.818 58.100 -0.043 0.000 1.240 133 Y CB 0.922 39.367 38.460 -0.026 0.000 1.167 133 Y HN 0.114 nan 8.280 nan 0.000 0.555 134 P HA 0.097 nan 4.420 nan 0.000 0.272 134 P C -0.304 176.980 177.300 -0.026 0.000 1.230 134 P CA -0.643 62.366 63.100 -0.153 0.000 0.788 134 P CB 0.571 32.053 31.700 -0.364 0.000 0.949 135 C N -0.366 118.924 119.300 -0.016 0.000 2.657 135 C HA 0.624 5.083 4.460 -0.001 0.000 0.404 135 C C 1.604 176.637 174.990 0.072 0.000 1.291 135 C CA 0.418 59.462 59.018 0.043 0.000 2.218 135 C CB -0.640 27.127 27.740 0.045 0.000 2.687 135 C HN 1.008 nan 8.230 nan 0.000 0.634 136 G N 1.657 110.480 108.800 0.038 0.000 2.166 136 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.260 136 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.260 136 G C -0.119 174.806 174.900 0.043 0.000 0.986 136 G CA 0.573 45.688 45.100 0.026 0.000 0.683 136 G HN 0.892 nan 8.290 nan 0.000 0.527 137 K N 0.321 120.757 120.400 0.061 0.000 2.450 137 K HA 0.460 4.779 4.320 -0.001 0.000 0.257 137 K C 0.257 176.883 176.600 0.043 0.000 0.953 137 K CA -0.821 55.496 56.287 0.049 0.000 0.844 137 K CB 1.626 34.162 32.500 0.060 0.000 1.103 137 K HN 0.253 nan 8.250 nan 0.000 0.429 138 I N 5.602 126.192 120.570 0.032 0.000 2.389 138 I HA 0.035 4.204 4.170 -0.001 0.000 0.295 138 I C -1.308 174.829 176.117 0.033 0.000 1.117 138 I CA -1.710 59.612 61.300 0.037 0.000 1.317 138 I CB 0.348 38.364 38.000 0.025 0.000 1.431 138 I HN 0.262 nan 8.210 nan 0.000 0.521 139 P HA -0.199 nan 4.420 nan 0.000 0.217 139 P C 1.700 179.022 177.300 0.037 0.000 1.150 139 P CA 1.029 64.152 63.100 0.038 0.000 0.832 139 P CB 0.084 31.850 31.700 0.109 0.000 0.787 140 I N -2.083 118.516 120.570 0.048 0.000 3.001 140 I HA -0.096 4.074 4.170 -0.001 0.000 0.268 140 I C 1.452 177.581 176.117 0.021 0.000 1.267 140 I CA 1.241 62.562 61.300 0.036 0.000 1.472 140 I CB -0.956 37.066 38.000 0.037 0.000 1.089 140 I HN -0.062 nan 8.210 nan 0.000 0.468 141 L N 1.450 122.683 121.223 0.017 0.000 2.068 141 L HA -0.059 4.281 4.340 -0.001 0.000 0.204 141 L C 1.846 178.719 176.870 0.004 0.000 1.076 141 L CA 0.799 55.644 54.840 0.009 0.000 0.753 141 L CB -0.425 41.639 42.059 0.008 0.000 0.910 141 L HN 0.376 nan 8.230 nan 0.000 0.439 142 E N 0.000 120.200 120.200 0.001 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 142 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 142 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440