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 3bpf_1_C DATA FIRST_RESID 2 DATA SEQUENCE MNYEEVIKKY XXXXXXDHAA YDWRLHSGVT PVKDQKNcGS CWAFSSIGSV DATA SEQUENCE ESQYAIRKNK LITLSEQELV DcSFKNYGcN GGLINNAFED MIELGGIcPD DATA SEQUENCE GDYPYVSDAP NLcNIDRcTE KYGIKNYLSV PDNKLKEALR FLGPISISVA DATA SEQUENCE VSDDFAFYKE GIFDGECGDQ LNHAVMLVGF GMKEIVNPLT KKGEKHYYYI DATA SEQUENCE IKNSWGQQWG ERGFINIETD ESGLMRKCGL GTDAFIPLIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.293 176.300 -0.011 0.000 1.140 2 M CA 0.000 55.265 55.300 -0.059 0.000 0.988 2 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 3 N N 0.349 119.060 118.700 0.019 0.000 2.666 3 N HA 0.184 4.924 4.740 -0.000 0.000 0.260 3 N C -0.586 174.979 175.510 0.091 0.000 1.077 3 N CA -0.284 52.800 53.050 0.058 0.000 1.026 3 N CB 1.227 39.731 38.487 0.028 0.000 1.653 3 N HN 0.740 nan 8.380 nan 0.000 0.533 4 Y N 3.188 123.501 120.300 0.023 0.000 2.224 4 Y HA -0.056 4.494 4.550 -0.000 0.000 0.289 4 Y C 1.778 177.696 175.900 0.030 0.000 1.146 4 Y CA 2.125 60.244 58.100 0.033 0.000 1.182 4 Y CB 0.288 38.769 38.460 0.035 0.000 0.983 4 Y HN 0.712 nan 8.280 nan 0.000 0.524 5 E N 0.439 120.591 120.200 -0.081 0.000 2.153 5 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 5 E C 1.955 178.442 176.600 -0.190 0.000 0.988 5 E CA 1.721 58.016 56.400 -0.176 0.000 0.811 5 E CB -0.065 29.622 29.700 -0.021 0.000 0.746 5 E HN 0.696 nan 8.360 nan 0.000 0.466 6 E N -0.690 119.437 120.200 -0.122 0.000 2.028 6 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 6 E C 2.221 178.750 176.600 -0.117 0.000 0.984 6 E CA 1.458 57.798 56.400 -0.100 0.000 0.800 6 E CB -0.075 29.589 29.700 -0.060 0.000 0.758 6 E HN 0.308 nan 8.360 nan 0.000 0.448 7 V N 0.114 119.966 119.914 -0.104 0.000 2.407 7 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 7 V C 2.297 178.369 176.094 -0.037 0.000 1.055 7 V CA 1.235 63.511 62.300 -0.040 0.000 1.049 7 V CB -0.523 31.319 31.823 0.032 0.000 0.662 7 V HN 0.105 nan 8.190 nan 0.000 0.455 8 I N 0.664 121.078 120.570 -0.261 0.000 2.394 8 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 8 I C 2.470 178.488 176.117 -0.165 0.000 1.136 8 I CA 1.548 62.677 61.300 -0.285 0.000 1.425 8 I CB -0.475 37.057 38.000 -0.781 0.000 1.079 8 I HN 0.234 nan 8.210 nan 0.000 0.425 9 K N 0.115 120.405 120.400 -0.183 0.000 2.211 9 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 9 K C 1.886 178.377 176.600 -0.180 0.000 1.050 9 K CA 0.977 57.166 56.287 -0.163 0.000 0.945 9 K CB -0.079 32.337 32.500 -0.139 0.000 0.732 9 K HN 0.312 nan 8.250 nan 0.000 0.451 10 K N -0.302 119.973 120.400 -0.208 0.000 2.362 10 K HA -0.081 4.239 4.320 -0.000 0.000 0.200 10 K C 0.120 176.357 176.600 -0.605 0.000 1.046 10 K CA 0.968 57.015 56.287 -0.400 0.000 0.952 10 K CB 0.085 32.287 32.500 -0.497 0.000 0.753 10 K HN 0.098 nan 8.250 nan 0.000 0.466 19 H N 2.194 121.350 119.070 0.144 0.000 2.556 19 H HA 0.255 4.811 4.556 -0.000 0.000 0.268 19 H C 1.942 177.453 175.328 0.305 0.000 0.996 19 H CA 0.872 56.999 56.048 0.133 0.000 1.157 19 H CB 0.378 30.120 29.762 -0.032 0.000 1.355 19 H HN 0.425 nan 8.280 nan 0.000 0.597 20 A N 1.013 124.076 122.820 0.403 0.000 1.828 20 A HA 0.287 4.607 4.320 -0.000 0.000 0.215 20 A C 1.278 179.074 177.584 0.354 0.000 1.203 20 A CA 1.275 53.539 52.037 0.378 0.000 0.614 20 A CB -0.376 18.742 19.000 0.196 0.000 0.844 20 A HN 0.402 nan 8.150 nan 0.000 0.445 21 A N -2.735 120.162 122.820 0.128 0.000 2.491 21 A HA 0.577 4.897 4.320 -0.000 0.000 0.293 21 A C -1.501 175.708 177.584 -0.625 0.000 1.047 21 A CA -0.246 51.594 52.037 -0.327 0.000 0.735 21 A CB 0.659 19.519 19.000 -0.233 0.000 1.281 21 A HN 0.705 nan 8.150 nan 0.000 0.398 22 Y N 1.438 120.795 120.300 -1.571 0.000 2.442 22 Y HA 0.630 5.179 4.550 -0.000 0.000 0.344 22 Y C -1.226 174.159 175.900 -0.860 0.000 0.976 22 Y CA -0.632 56.829 58.100 -1.064 0.000 1.040 22 Y CB 2.114 39.972 38.460 -1.003 0.000 1.228 22 Y HN 0.639 nan 8.280 nan 0.000 0.451 23 D N 4.498 124.292 120.400 -1.010 0.000 2.389 23 D HA 0.114 4.754 4.640 -0.000 0.000 0.256 23 D C -0.215 175.819 176.300 -0.443 0.000 1.239 23 D CA -0.344 53.322 54.000 -0.556 0.000 0.925 23 D CB 0.423 40.992 40.800 -0.385 0.000 1.145 23 D HN 0.770 nan 8.370 nan 0.000 0.542 24 W N 2.480 123.679 121.300 -0.168 0.000 2.387 24 W HA -0.081 4.579 4.660 -0.000 0.000 0.272 24 W C 2.197 178.689 176.519 -0.045 0.000 1.224 24 W CA 0.063 57.388 57.345 -0.032 0.000 1.210 24 W CB 0.244 29.745 29.460 0.068 0.000 1.125 24 W HN 0.296 nan 8.180 nan 0.000 0.572 25 R N 0.153 120.703 120.500 0.083 0.000 2.091 25 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 25 R C 1.594 177.862 176.300 -0.053 0.000 1.136 25 R CA 1.181 57.267 56.100 -0.023 0.000 0.959 25 R CB -0.868 29.294 30.300 -0.230 0.000 0.856 25 R HN 0.280 nan 8.270 nan 0.000 0.437 26 L N -0.065 121.069 121.223 -0.150 0.000 2.627 26 L HA 0.063 4.403 4.340 -0.000 0.000 0.232 26 L C 0.144 176.716 176.870 -0.496 0.000 1.150 26 L CA 0.351 55.014 54.840 -0.296 0.000 0.917 26 L CB 0.008 41.843 42.059 -0.373 0.000 1.104 26 L HN 0.221 nan 8.230 nan 0.000 0.445 27 H N -1.993 117.056 119.070 -0.035 0.000 2.750 27 H HA 0.159 4.715 4.556 -0.000 0.000 0.239 27 H C 0.552 176.020 175.328 0.235 0.000 1.210 27 H CA -0.224 55.870 56.048 0.076 0.000 0.936 27 H CB 0.639 30.396 29.762 -0.008 0.000 2.074 27 H HN 0.100 nan 8.280 nan 0.000 0.622 28 S N -0.513 115.308 115.700 0.202 0.000 3.561 28 S HA -0.209 4.261 4.470 -0.000 0.000 0.318 28 S C 1.616 176.312 174.600 0.160 0.000 1.181 28 S CA 0.782 59.077 58.200 0.157 0.000 0.916 28 S CB -1.352 61.929 63.200 0.136 0.000 0.966 28 S HN 0.854 nan 8.310 nan 0.000 0.550 29 G N -0.697 108.236 108.800 0.221 0.000 2.850 29 G HA2 0.435 4.394 3.960 -0.000 0.000 0.211 29 G HA3 0.435 4.394 3.960 -0.000 0.000 0.211 29 G C 0.044 174.977 174.900 0.054 0.000 1.124 29 G CA 0.417 45.560 45.100 0.072 0.000 0.769 29 G HN 0.571 nan 8.290 nan 0.000 0.535 30 V N 2.678 122.673 119.914 0.135 0.000 2.349 30 V HA 0.353 4.473 4.120 -0.000 0.000 0.284 30 V C 0.523 176.703 176.094 0.143 0.000 1.014 30 V CA -0.838 61.555 62.300 0.154 0.000 0.826 30 V CB 0.628 32.594 31.823 0.238 0.000 1.009 30 V HN 0.332 nan 8.190 nan 0.000 0.431 31 T N 4.254 118.867 114.554 0.097 0.000 2.802 31 T HA 0.330 4.680 4.350 -0.000 0.000 0.305 31 T C -1.993 172.762 174.700 0.091 0.000 1.053 31 T CA -1.028 61.114 62.100 0.070 0.000 1.058 31 T CB 0.724 69.606 68.868 0.024 0.000 0.988 31 T HN 0.485 nan 8.240 nan 0.000 0.539 32 P HA 0.181 nan 4.420 nan 0.000 0.270 32 P C -0.246 177.053 177.300 -0.001 0.000 1.223 32 P CA -0.538 62.597 63.100 0.058 0.000 0.785 32 P CB 0.257 31.980 31.700 0.038 0.000 0.923 33 V N 2.370 122.242 119.914 -0.069 0.000 2.637 33 V HA 0.073 4.192 4.120 -0.000 0.000 0.296 33 V C 1.030 177.061 176.094 -0.106 0.000 1.046 33 V CA 0.369 62.569 62.300 -0.166 0.000 1.066 33 V CB -0.074 31.559 31.823 -0.317 0.000 0.968 33 V HN 0.507 nan 8.190 nan 0.000 0.483 34 K N 2.446 122.779 120.400 -0.112 0.000 2.245 34 K HA 0.517 4.837 4.320 -0.000 0.000 0.234 34 K C -0.905 175.543 176.600 -0.253 0.000 1.021 34 K CA -0.850 55.377 56.287 -0.099 0.000 0.898 34 K CB 1.014 33.555 32.500 0.069 0.000 1.163 34 K HN 0.619 nan 8.250 nan 0.000 0.459 35 D N 1.320 121.549 120.400 -0.286 0.000 2.505 35 D HA 0.022 4.662 4.640 -0.000 0.000 0.250 35 D C 0.108 176.087 176.300 -0.537 0.000 1.164 35 D CA -0.317 53.481 54.000 -0.336 0.000 0.870 35 D CB 1.393 42.114 40.800 -0.131 0.000 1.160 35 D HN 0.554 nan 8.370 nan 0.000 0.549 36 Q N 2.924 122.252 119.800 -0.787 0.000 2.515 36 Q HA -0.016 4.323 4.340 -0.000 0.000 0.212 36 Q C 0.262 176.260 176.000 -0.003 0.000 0.970 36 Q CA 0.277 55.676 55.803 -0.673 0.000 0.941 36 Q CB -0.055 28.272 28.738 -0.685 0.000 0.998 36 Q HN 0.376 nan 8.270 nan 0.000 0.518 37 K N 0.645 121.035 120.400 -0.016 0.000 2.179 37 K HA -0.330 3.990 4.320 -0.000 0.000 0.144 37 K C 0.041 176.666 176.600 0.041 0.000 1.469 37 K CA 1.561 57.884 56.287 0.060 0.000 0.623 37 K CB -1.169 31.441 32.500 0.183 0.000 0.552 37 K HN 0.436 nan 8.250 nan 0.000 0.958 38 N N 0.758 119.491 118.700 0.055 0.000 2.843 38 N HA 0.150 4.890 4.740 -0.000 0.000 0.284 38 N C -1.254 174.286 175.510 0.049 0.000 1.274 38 N CA -0.245 52.815 53.050 0.017 0.000 1.045 38 N CB -0.039 38.449 38.487 0.002 0.000 1.370 38 N HN 0.363 nan 8.380 nan 0.000 0.525 39 c N 0.073 118.730 118.600 0.096 0.000 2.535 39 c HA 0.554 5.124 4.570 -0.000 0.000 0.319 39 c C 0.729 174.907 174.090 0.146 0.000 1.171 39 c CA -0.559 55.847 56.329 0.129 0.000 1.394 39 c CB 0.472 43.086 42.510 0.174 0.000 1.990 39 c HN 0.477 nan 8.230 nan 0.000 0.466 40 G N 4.180 113.067 108.800 0.145 0.000 2.605 40 G HA2 0.419 4.379 3.960 -0.000 0.000 0.301 40 G HA3 0.419 4.379 3.960 -0.000 0.000 0.301 40 G C 0.540 175.586 174.900 0.244 0.000 0.881 40 G CA 0.065 45.269 45.100 0.174 0.000 1.553 40 G HN 0.989 nan 8.290 nan 0.000 0.483 41 S N 0.674 116.465 115.700 0.151 0.000 2.787 41 S HA -0.054 4.416 4.470 -0.000 0.000 0.255 41 S C 2.305 176.723 174.600 -0.304 0.000 1.051 41 S CA 0.270 58.441 58.200 -0.047 0.000 1.124 41 S CB -0.201 63.147 63.200 0.246 0.000 1.104 41 S HN 0.904 nan 8.310 nan 0.000 0.623 42 C N 2.928 122.162 119.300 -0.110 0.000 2.385 42 C HA -0.160 4.300 4.460 -0.000 0.000 0.275 42 C C 2.750 177.616 174.990 -0.206 0.000 1.207 42 C CA 0.955 59.848 59.018 -0.208 0.000 1.760 42 C CB -2.163 25.258 27.740 -0.532 0.000 2.051 42 C HN 0.859 nan 8.230 nan 0.000 0.467 43 W N 3.117 124.345 121.300 -0.121 0.000 2.275 43 W HA -0.258 4.402 4.660 -0.000 0.000 0.321 43 W C 2.252 178.662 176.519 -0.182 0.000 1.269 43 W CA 2.167 59.421 57.345 -0.152 0.000 1.274 43 W CB -1.800 27.579 29.460 -0.134 0.000 1.141 43 W HN 0.527 nan 8.180 nan 0.000 0.493 44 A N 0.917 123.128 122.820 -1.014 0.000 1.841 44 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 44 A C 1.977 179.218 177.584 -0.572 0.000 1.195 44 A CA 1.687 53.130 52.037 -0.991 0.000 0.611 44 A CB -1.558 16.519 19.000 -1.539 0.000 0.835 44 A HN 0.212 nan 8.150 nan 0.000 0.443 45 F N 0.370 120.021 119.950 -0.498 0.000 2.154 45 F HA -0.214 4.312 4.527 -0.000 0.000 0.301 45 F C 3.021 178.671 175.800 -0.249 0.000 1.087 45 F CA 1.823 59.617 58.000 -0.343 0.000 1.274 45 F CB -0.263 38.532 39.000 -0.342 0.000 1.009 45 F HN 0.281 nan 8.300 nan 0.000 0.485 46 S N -0.425 115.238 115.700 -0.062 0.000 2.357 46 S HA -0.161 4.308 4.470 -0.000 0.000 0.221 46 S C 2.349 176.932 174.600 -0.029 0.000 1.031 46 S CA 1.433 59.607 58.200 -0.044 0.000 0.982 46 S CB -0.627 62.540 63.200 -0.055 0.000 0.853 46 S HN 0.439 nan 8.310 nan 0.000 0.458 47 S N 2.031 117.636 115.700 -0.158 0.000 2.351 47 S HA -0.083 4.387 4.470 -0.000 0.000 0.220 47 S C 1.875 176.498 174.600 0.038 0.000 1.035 47 S CA 1.522 59.577 58.200 -0.240 0.000 1.031 47 S CB -1.082 61.597 63.200 -0.869 0.000 0.928 47 S HN 0.564 nan 8.310 nan 0.000 0.433 48 I N 2.624 123.138 120.570 -0.094 0.000 2.163 48 I HA -0.154 4.016 4.170 -0.000 0.000 0.243 48 I C 2.929 179.043 176.117 -0.005 0.000 1.085 48 I CA 1.364 62.627 61.300 -0.062 0.000 1.347 48 I CB -1.159 36.715 38.000 -0.210 0.000 1.044 48 I HN 0.502 nan 8.210 nan 0.000 0.408 49 G N -0.636 108.158 108.800 -0.010 0.000 2.442 49 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 49 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 49 G C 1.773 176.713 174.900 0.067 0.000 1.141 49 G CA 1.138 46.254 45.100 0.027 0.000 0.763 49 G HN 0.371 nan 8.290 nan 0.000 0.554 50 S N -0.415 115.355 115.700 0.117 0.000 2.383 50 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 50 S C 2.599 177.270 174.600 0.117 0.000 1.026 50 S CA 1.723 60.009 58.200 0.143 0.000 0.981 50 S CB -0.306 63.054 63.200 0.266 0.000 0.818 50 S HN 0.525 nan 8.310 nan 0.000 0.472 51 V N -0.182 119.833 119.914 0.168 0.000 2.488 51 V HA 0.034 4.154 4.120 -0.000 0.000 0.246 51 V C 1.875 178.097 176.094 0.215 0.000 1.046 51 V CA 1.750 64.161 62.300 0.186 0.000 1.053 51 V CB -1.012 30.964 31.823 0.255 0.000 0.679 51 V HN 0.415 nan 8.190 nan 0.000 0.458 52 E N 1.018 121.283 120.200 0.108 0.000 2.160 52 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 52 E C 2.398 179.036 176.600 0.063 0.000 0.991 52 E CA 1.660 58.089 56.400 0.049 0.000 0.810 52 E CB -0.221 29.463 29.700 -0.026 0.000 0.742 52 E HN 0.675 nan 8.360 nan 0.000 0.466 53 S N 0.348 116.066 115.700 0.030 0.000 2.371 53 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 53 S C 1.892 176.429 174.600 -0.105 0.000 1.029 53 S CA 0.674 58.844 58.200 -0.050 0.000 0.978 53 S CB -0.014 63.137 63.200 -0.083 0.000 0.833 53 S HN 0.224 nan 8.310 nan 0.000 0.466 54 Q N -0.142 119.618 119.800 -0.066 0.000 2.046 54 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 54 Q C 1.855 177.798 176.000 -0.095 0.000 0.975 54 Q CA 1.387 57.113 55.803 -0.128 0.000 0.836 54 Q CB -0.403 28.255 28.738 -0.134 0.000 0.896 54 Q HN 0.624 nan 8.270 nan 0.000 0.428 55 Y N 0.450 120.726 120.300 -0.039 0.000 2.128 55 Y HA -0.248 4.302 4.550 -0.000 0.000 0.284 55 Y C 2.407 178.295 175.900 -0.020 0.000 1.154 55 Y CA 1.470 59.569 58.100 -0.002 0.000 1.149 55 Y CB -0.417 38.054 38.460 0.020 0.000 0.976 55 Y HN 0.163 nan 8.280 nan 0.000 0.505 56 A N -0.578 122.310 122.820 0.114 0.000 2.067 56 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 56 A C 2.155 179.739 177.584 0.000 0.000 1.158 56 A CA 1.383 53.450 52.037 0.049 0.000 0.661 56 A CB -0.732 18.284 19.000 0.026 0.000 0.801 56 A HN 0.531 nan 8.150 nan 0.000 0.452 57 I N -1.834 118.688 120.570 -0.080 0.000 2.556 57 I HA -0.060 4.110 4.170 -0.000 0.000 0.251 57 I C 2.590 178.675 176.117 -0.053 0.000 1.105 57 I CA 0.522 61.740 61.300 -0.136 0.000 1.436 57 I CB -0.126 37.635 38.000 -0.398 0.000 1.139 57 I HN 0.193 nan 8.210 nan 0.000 0.438 58 R N 1.149 121.610 120.500 -0.064 0.000 2.074 58 R HA 0.084 4.424 4.340 -0.000 0.000 0.218 58 R C 1.525 177.825 176.300 -0.001 0.000 1.137 58 R CA 0.851 56.930 56.100 -0.035 0.000 0.998 58 R CB -0.432 29.820 30.300 -0.081 0.000 0.895 58 R HN 0.236 nan 8.270 nan 0.000 0.442 59 K N 1.410 121.812 120.400 0.003 0.000 2.446 59 K HA 0.065 4.384 4.320 -0.000 0.000 0.203 59 K C -0.112 176.552 176.600 0.107 0.000 1.027 59 K CA -0.187 56.139 56.287 0.065 0.000 1.166 59 K CB -0.106 32.456 32.500 0.104 0.000 0.869 59 K HN 0.049 nan 8.250 nan 0.000 0.504 60 N N 2.149 120.899 118.700 0.083 0.000 2.716 60 N HA -0.206 4.533 4.740 -0.000 0.000 0.250 60 N C -1.205 174.361 175.510 0.093 0.000 1.033 60 N CA 0.878 53.976 53.050 0.081 0.000 0.727 60 N CB -0.729 37.801 38.487 0.072 0.000 0.950 60 N HN 0.124 nan 8.380 nan 0.000 0.541 61 K N 0.566 121.037 120.400 0.118 0.000 2.502 61 K HA 0.429 4.749 4.320 -0.000 0.000 0.254 61 K C -0.824 175.807 176.600 0.051 0.000 0.947 61 K CA -0.672 55.678 56.287 0.106 0.000 0.834 61 K CB 0.873 33.481 32.500 0.179 0.000 1.112 61 K HN 0.265 nan 8.250 nan 0.000 0.427 62 L N 6.627 127.859 121.223 0.015 0.000 2.433 62 L HA 0.338 4.678 4.340 -0.000 0.000 0.284 62 L C -1.034 175.779 176.870 -0.096 0.000 1.120 62 L CA -0.194 54.633 54.840 -0.022 0.000 0.879 62 L CB 0.031 42.087 42.059 -0.006 0.000 1.232 62 L HN 0.587 nan 8.230 nan 0.000 0.454 63 I N 3.597 124.063 120.570 -0.174 0.000 2.608 63 I HA 0.342 4.512 4.170 -0.000 0.000 0.295 63 I C 0.094 176.064 176.117 -0.245 0.000 1.049 63 I CA -0.441 60.667 61.300 -0.320 0.000 1.063 63 I CB 2.106 39.674 38.000 -0.721 0.000 1.248 63 I HN 0.435 nan 8.210 nan 0.000 0.424 64 T N 4.780 119.205 114.554 -0.215 0.000 2.788 64 T HA 0.727 5.077 4.350 -0.000 0.000 0.296 64 T C 0.005 174.587 174.700 -0.197 0.000 1.009 64 T CA -0.602 61.401 62.100 -0.163 0.000 0.949 64 T CB 1.168 69.978 68.868 -0.096 0.000 0.946 64 T HN 0.300 nan 8.240 nan 0.000 0.453 65 L N 1.688 122.785 121.223 -0.209 0.000 2.440 65 L HA 0.630 4.969 4.340 -0.000 0.000 0.262 65 L C 0.856 177.618 176.870 -0.180 0.000 1.072 65 L CA -1.105 53.612 54.840 -0.204 0.000 0.798 65 L CB 1.220 43.157 42.059 -0.204 0.000 1.307 65 L HN 0.622 nan 8.230 nan 0.000 0.475 66 S N -0.223 115.364 115.700 -0.189 0.000 2.434 66 S HA 0.130 4.600 4.470 -0.000 0.000 0.318 66 S C 0.785 175.183 174.600 -0.337 0.000 1.062 66 S CA -0.743 57.324 58.200 -0.221 0.000 1.116 66 S CB 0.347 63.414 63.200 -0.221 0.000 0.977 66 S HN 0.533 nan 8.310 nan 0.000 0.480 67 E N 3.570 123.532 120.200 -0.396 0.000 2.049 67 E HA -0.255 4.095 4.350 -0.000 0.000 0.198 67 E C 1.698 178.055 176.600 -0.404 0.000 1.007 67 E CA 1.397 57.448 56.400 -0.580 0.000 0.809 67 E CB -0.413 28.719 29.700 -0.947 0.000 0.749 67 E HN 0.808 nan 8.360 nan 0.000 0.450 68 Q N 1.001 120.661 119.800 -0.234 0.000 2.170 68 Q HA -0.173 4.166 4.340 -0.000 0.000 0.203 68 Q C 2.047 177.807 176.000 -0.398 0.000 0.976 68 Q CA 1.917 57.596 55.803 -0.207 0.000 0.858 68 Q CB -0.084 28.647 28.738 -0.011 0.000 0.907 68 Q HN 0.434 nan 8.270 nan 0.000 0.433 69 E N -0.482 119.244 120.200 -0.790 0.000 2.047 69 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 69 E C 1.924 178.266 176.600 -0.430 0.000 0.987 69 E CA 1.001 56.861 56.400 -0.900 0.000 0.799 69 E CB -0.211 28.870 29.700 -1.032 0.000 0.752 69 E HN 0.462 nan 8.360 nan 0.000 0.449 70 L N 0.395 121.401 121.223 -0.363 0.000 1.990 70 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 70 L C 2.556 179.367 176.870 -0.098 0.000 1.072 70 L CA 1.332 56.036 54.840 -0.227 0.000 0.755 70 L CB -0.314 41.567 42.059 -0.297 0.000 0.889 70 L HN 0.155 nan 8.230 nan 0.000 0.432 71 V N -0.511 119.296 119.914 -0.179 0.000 2.392 71 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 71 V C 1.937 178.044 176.094 0.022 0.000 1.059 71 V CA 1.942 64.252 62.300 0.016 0.000 1.051 71 V CB -0.569 31.211 31.823 -0.072 0.000 0.658 71 V HN 0.477 nan 8.190 nan 0.000 0.455 72 D N -1.220 119.133 120.400 -0.079 0.000 2.277 72 D HA -0.045 4.595 4.640 -0.000 0.000 0.208 72 D C 1.792 177.996 176.300 -0.160 0.000 0.962 72 D CA 1.218 55.190 54.000 -0.046 0.000 0.865 72 D CB 0.119 40.933 40.800 0.024 0.000 0.939 72 D HN 0.500 nan 8.370 nan 0.000 0.510 73 c N -1.018 117.381 118.600 -0.333 0.000 3.364 73 c HA 0.212 4.782 4.570 -0.000 0.000 0.340 73 c C 2.663 176.034 174.090 -1.198 0.000 1.336 73 c CA -0.464 55.435 56.329 -0.717 0.000 1.778 73 c CB -0.123 42.149 42.510 -0.396 0.000 2.398 73 c HN 0.213 nan 8.230 nan 0.000 0.667 74 S N 0.774 116.107 115.700 -0.612 0.000 2.365 74 S HA -0.191 4.279 4.470 -0.000 0.000 0.221 74 S C 1.208 175.515 174.600 -0.489 0.000 1.037 74 S CA 2.566 60.506 58.200 -0.433 0.000 1.060 74 S CB -0.265 62.819 63.200 -0.193 0.000 0.974 74 S HN 0.533 nan 8.310 nan 0.000 0.427 75 F N -0.916 118.943 119.950 -0.151 0.000 2.594 75 F HA -0.262 4.265 4.527 -0.000 0.000 0.577 75 F C 1.255 176.874 175.800 -0.302 0.000 0.509 75 F CA 1.520 59.394 58.000 -0.209 0.000 0.935 75 F CB -1.669 37.251 39.000 -0.133 0.000 1.720 75 F HN 0.270 nan 8.300 nan 0.000 0.260 76 K N 0.718 121.039 120.400 -0.132 0.000 2.487 76 K HA 0.112 4.432 4.320 -0.000 0.000 0.192 76 K C 0.445 176.813 176.600 -0.388 0.000 1.027 76 K CA 0.627 56.783 56.287 -0.218 0.000 1.054 76 K CB -0.052 32.362 32.500 -0.144 0.000 0.824 76 K HN 0.416 nan 8.250 nan 0.000 0.510 77 N N -0.407 117.979 118.700 -0.524 0.000 2.761 77 N HA 0.219 4.959 4.740 -0.000 0.000 0.283 77 N C -0.869 174.292 175.510 -0.582 0.000 1.377 77 N CA -0.605 52.026 53.050 -0.699 0.000 0.791 77 N CB 0.974 38.611 38.487 -1.416 0.000 1.540 77 N HN -0.073 nan 8.380 nan 0.000 0.539 78 Y N 0.469 120.578 120.300 -0.318 0.000 2.631 78 Y HA 0.281 4.831 4.550 -0.000 0.000 0.361 78 Y C 1.497 177.429 175.900 0.054 0.000 0.941 78 Y CA -0.331 57.719 58.100 -0.084 0.000 1.327 78 Y CB 0.335 38.751 38.460 -0.074 0.000 1.299 78 Y HN 0.877 nan 8.280 nan 0.000 0.578 79 G N 0.360 109.307 108.800 0.246 0.000 2.684 79 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.332 79 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.332 79 G C 1.399 176.528 174.900 0.382 0.000 1.306 79 G CA 0.802 46.102 45.100 0.334 0.000 1.002 79 G HN 0.488 nan 8.290 nan 0.000 0.545 80 c N 0.933 119.674 118.600 0.235 0.000 2.437 80 c HA 0.078 4.648 4.570 -0.000 0.000 0.283 80 c C 1.958 176.166 174.090 0.197 0.000 1.424 80 c CA 1.112 57.561 56.329 0.200 0.000 1.782 80 c CB -1.481 41.099 42.510 0.117 0.000 1.833 80 c HN 0.563 nan 8.230 nan 0.000 0.532 81 N N 0.867 119.681 118.700 0.190 0.000 2.466 81 N HA 0.398 5.137 4.740 -0.000 0.000 0.251 81 N C 0.517 176.105 175.510 0.130 0.000 1.164 81 N CA 0.873 54.001 53.050 0.130 0.000 0.888 81 N CB -0.178 38.360 38.487 0.086 0.000 1.177 81 N HN 0.563 nan 8.380 nan 0.000 0.498 82 G N -1.797 107.153 108.800 0.251 0.000 2.707 82 G HA2 0.299 4.258 3.960 -0.000 0.000 0.686 82 G HA3 0.299 4.258 3.960 -0.000 0.000 0.686 82 G C -0.164 174.662 174.900 -0.123 0.000 1.315 82 G CA -0.627 44.600 45.100 0.212 0.000 0.832 82 G HN 0.628 nan 8.290 nan 0.000 0.573 83 G N -1.523 106.943 108.800 -0.556 0.000 2.578 83 G HA2 0.791 4.751 3.960 -0.000 0.000 0.302 83 G HA3 0.791 4.751 3.960 -0.000 0.000 0.302 83 G C -1.508 173.063 174.900 -0.549 0.000 1.243 83 G CA -0.263 44.105 45.100 -1.220 0.000 0.843 83 G HN 1.416 nan 8.290 nan 0.000 0.486 84 L N 0.285 121.223 121.223 -0.475 0.000 2.472 84 L HA 0.413 4.752 4.340 -0.000 0.000 0.260 84 L C 1.014 177.810 176.870 -0.124 0.000 0.963 84 L CA -0.832 53.916 54.840 -0.154 0.000 0.829 84 L CB 2.584 44.564 42.059 -0.131 0.000 1.348 84 L HN 0.558 nan 8.230 nan 0.000 0.408 85 I N 1.500 122.034 120.570 -0.060 0.000 2.226 85 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 85 I C 2.122 177.913 176.117 -0.542 0.000 1.100 85 I CA 1.531 62.713 61.300 -0.198 0.000 1.374 85 I CB -0.186 37.854 38.000 0.067 0.000 1.057 85 I HN 0.853 nan 8.210 nan 0.000 0.413 86 N N 0.881 119.250 118.700 -0.550 0.000 2.270 86 N HA -0.168 4.572 4.740 -0.000 0.000 0.181 86 N C 1.346 176.591 175.510 -0.441 0.000 1.016 86 N CA 1.226 53.816 53.050 -0.767 0.000 0.870 86 N CB -0.823 37.255 38.487 -0.682 0.000 0.979 86 N HN 0.300 nan 8.380 nan 0.000 0.431 87 N N 1.728 120.252 118.700 -0.294 0.000 2.120 87 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 87 N C 1.864 177.235 175.510 -0.230 0.000 1.024 87 N CA 1.522 54.439 53.050 -0.222 0.000 0.852 87 N CB -0.645 37.694 38.487 -0.245 0.000 1.003 87 N HN 0.433 nan 8.380 nan 0.000 0.424 88 A N 0.940 123.591 122.820 -0.281 0.000 1.849 88 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 88 A C 1.881 179.311 177.584 -0.257 0.000 1.202 88 A CA 1.460 53.365 52.037 -0.221 0.000 0.629 88 A CB -1.146 17.675 19.000 -0.297 0.000 0.834 88 A HN 0.215 nan 8.150 nan 0.000 0.447 89 F N -0.002 119.770 119.950 -0.297 0.000 2.269 89 F HA -0.065 4.462 4.527 -0.000 0.000 0.301 89 F C 2.242 177.950 175.800 -0.152 0.000 1.082 89 F CA 1.303 59.104 58.000 -0.332 0.000 1.360 89 F CB -0.839 37.674 39.000 -0.811 0.000 1.041 89 F HN 0.300 nan 8.300 nan 0.000 0.512 90 E N 0.513 120.722 120.200 0.015 0.000 2.007 90 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 90 E C 1.886 178.521 176.600 0.057 0.000 0.999 90 E CA 1.710 58.165 56.400 0.091 0.000 0.811 90 E CB -0.276 29.446 29.700 0.036 0.000 0.762 90 E HN 0.169 nan 8.360 nan 0.000 0.450 91 D N -0.538 119.860 120.400 -0.002 0.000 2.350 91 D HA -0.114 4.525 4.640 -0.000 0.000 0.216 91 D C 1.781 178.081 176.300 0.000 0.000 0.968 91 D CA 0.601 54.591 54.000 -0.016 0.000 0.894 91 D CB -0.002 40.754 40.800 -0.074 0.000 0.909 91 D HN 0.303 nan 8.370 nan 0.000 0.520 92 M N -0.020 119.600 119.600 0.035 0.000 2.077 92 M HA -0.092 4.388 4.480 -0.000 0.000 0.261 92 M C 2.328 178.678 176.300 0.082 0.000 1.070 92 M CA 1.101 56.442 55.300 0.068 0.000 1.125 92 M CB -0.234 32.454 32.600 0.147 0.000 1.339 92 M HN -0.017 nan 8.290 nan 0.000 0.409 93 I N -0.128 120.507 120.570 0.108 0.000 2.361 93 I HA -0.242 3.927 4.170 -0.000 0.000 0.251 93 I C 1.697 177.853 176.117 0.066 0.000 1.133 93 I CA 1.351 62.709 61.300 0.097 0.000 1.413 93 I CB -0.250 37.824 38.000 0.123 0.000 1.073 93 I HN 0.354 nan 8.210 nan 0.000 0.424 94 E N 0.065 120.298 120.200 0.056 0.000 2.452 94 E HA 0.092 4.441 4.350 -0.000 0.000 0.197 94 E C 1.711 178.331 176.600 0.035 0.000 1.022 94 E CA 0.114 56.541 56.400 0.044 0.000 0.890 94 E CB 0.372 30.099 29.700 0.045 0.000 0.918 94 E HN 0.408 nan 8.360 nan 0.000 0.496 95 L N -0.007 121.229 121.223 0.022 0.000 2.611 95 L HA 0.210 4.550 4.340 -0.000 0.000 0.229 95 L C 0.802 177.685 176.870 0.022 0.000 1.137 95 L CA 0.001 54.849 54.840 0.013 0.000 0.901 95 L CB 0.115 42.161 42.059 -0.021 0.000 1.098 95 L HN 0.185 nan 8.230 nan 0.000 0.456 96 G N 0.706 109.525 108.800 0.031 0.000 2.333 96 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.296 96 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.296 96 G C 0.633 175.553 174.900 0.034 0.000 1.059 96 G CA 0.247 45.366 45.100 0.032 0.000 1.050 96 G HN 0.797 nan 8.290 nan 0.000 0.508 97 G N -1.352 107.477 108.800 0.048 0.000 2.795 97 G HA2 0.138 4.098 3.960 -0.000 0.000 0.664 97 G HA3 0.138 4.098 3.960 -0.000 0.000 0.664 97 G C -0.268 174.654 174.900 0.037 0.000 1.381 97 G CA -0.219 44.918 45.100 0.063 0.000 0.853 97 G HN 1.403 nan 8.290 nan 0.000 0.545 98 I N -0.439 120.160 120.570 0.048 0.000 2.689 98 I HA 0.384 4.554 4.170 -0.000 0.000 0.299 98 I C 1.004 177.142 176.117 0.035 0.000 1.059 98 I CA -1.083 60.214 61.300 -0.005 0.000 1.055 98 I CB 2.001 39.962 38.000 -0.065 0.000 1.243 98 I HN 0.787 nan 8.210 nan 0.000 0.425 99 c N 4.441 123.047 118.600 0.009 0.000 2.745 99 c HA 0.189 4.759 4.570 -0.000 0.000 0.387 99 c C -2.056 172.049 174.090 0.025 0.000 1.312 99 c CA -0.301 56.068 56.329 0.068 0.000 2.204 99 c CB -0.662 41.930 42.510 0.137 0.000 2.686 99 c HN 0.452 nan 8.230 nan 0.000 0.705 100 P HA 0.195 nan 4.420 nan 0.000 0.293 100 P C 0.002 177.299 177.300 -0.006 0.000 1.300 100 P CA 0.032 63.102 63.100 -0.050 0.000 0.792 100 P CB 0.670 32.336 31.700 -0.058 0.000 0.925 101 D N 2.771 123.150 120.400 -0.035 0.000 2.322 101 D HA -0.188 4.452 4.640 -0.000 0.000 0.210 101 D C 1.856 178.182 176.300 0.043 0.000 0.983 101 D CA 1.590 55.600 54.000 0.016 0.000 0.902 101 D CB -1.229 39.560 40.800 -0.019 0.000 0.905 101 D HN 0.481 nan 8.370 nan 0.000 0.483 102 G N 0.765 109.576 108.800 0.017 0.000 2.442 102 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 102 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 102 G C 1.281 176.201 174.900 0.032 0.000 1.141 102 G CA 0.969 46.081 45.100 0.020 0.000 0.763 102 G HN 0.271 nan 8.290 nan 0.000 0.554 103 D N -1.668 118.762 120.400 0.051 0.000 2.333 103 D HA 0.048 4.688 4.640 -0.000 0.000 0.208 103 D C -0.140 176.195 176.300 0.058 0.000 0.984 103 D CA 0.345 54.372 54.000 0.046 0.000 0.873 103 D CB 0.358 41.194 40.800 0.060 0.000 0.935 103 D HN 0.436 nan 8.370 nan 0.000 0.521 104 Y N 1.369 121.658 120.300 -0.018 0.000 2.544 104 Y HA 0.210 4.760 4.550 -0.000 0.000 0.347 104 Y C -2.464 173.423 175.900 -0.021 0.000 1.089 104 Y CA -2.046 56.039 58.100 -0.024 0.000 1.230 104 Y CB 1.637 40.077 38.460 -0.033 0.000 1.101 104 Y HN -0.180 nan 8.280 nan 0.000 0.641 105 P HA -0.063 nan 4.420 nan 0.000 0.273 105 P C -0.980 176.434 177.300 0.190 0.000 1.250 105 P CA 0.111 63.301 63.100 0.150 0.000 0.793 105 P CB 1.217 32.968 31.700 0.085 0.000 1.011 106 Y N 0.177 120.505 120.300 0.046 0.000 2.299 106 Y HA 0.230 4.779 4.550 -0.000 0.000 0.326 106 Y C 0.952 176.884 175.900 0.053 0.000 1.164 106 Y CA 0.319 58.443 58.100 0.040 0.000 1.234 106 Y CB 0.657 39.156 38.460 0.065 0.000 1.219 106 Y HN 0.027 nan 8.280 nan 0.000 0.497 107 V N 3.292 122.872 119.914 -0.556 0.000 3.426 107 V HA 0.071 4.190 4.120 -0.000 0.000 0.279 107 V C 0.794 176.605 176.094 -0.472 0.000 1.544 107 V CA 0.552 62.646 62.300 -0.343 0.000 1.017 107 V CB -0.615 31.102 31.823 -0.176 0.000 0.821 107 V HN 1.029 nan 8.190 nan 0.000 0.432 108 S N 3.204 118.274 115.700 -1.049 0.000 4.059 108 S HA -0.410 4.060 4.470 -0.000 0.000 0.624 108 S C 1.313 175.801 174.600 -0.186 0.000 2.019 108 S CA 1.823 59.732 58.200 -0.485 0.000 4.197 108 S CB -1.787 61.408 63.200 -0.008 0.000 0.215 108 S HN 0.857 nan 8.310 nan 0.000 0.609 109 D N 3.064 123.426 120.400 -0.063 0.000 2.371 109 D HA 0.286 4.926 4.640 -0.000 0.000 0.221 109 D C 0.876 177.159 176.300 -0.030 0.000 0.986 109 D CA 0.923 54.910 54.000 -0.022 0.000 0.899 109 D CB -1.142 39.661 40.800 0.004 0.000 0.902 109 D HN 1.165 nan 8.370 nan 0.000 0.530 110 A N 2.277 125.064 122.820 -0.055 0.000 2.492 110 A HA 0.323 4.643 4.320 -0.000 0.000 0.254 110 A C -1.991 175.574 177.584 -0.031 0.000 1.091 110 A CA -1.034 50.979 52.037 -0.040 0.000 0.768 110 A CB -0.152 18.819 19.000 -0.049 0.000 1.028 110 A HN 0.112 nan 8.150 nan 0.000 0.498 111 P HA 0.101 nan 4.420 nan 0.000 0.267 111 P C -0.771 176.527 177.300 -0.004 0.000 1.205 111 P CA 0.044 63.144 63.100 -0.000 0.000 0.765 111 P CB 0.451 32.155 31.700 0.007 0.000 0.828 112 N N 3.481 122.184 118.700 0.005 0.000 2.718 112 N HA 0.113 4.853 4.740 -0.000 0.000 0.260 112 N C -0.960 174.570 175.510 0.032 0.000 1.089 112 N CA -0.429 52.624 53.050 0.005 0.000 1.021 112 N CB 1.190 39.671 38.487 -0.010 0.000 1.618 112 N HN 0.130 nan 8.380 nan 0.000 0.554 113 L N 1.177 122.418 121.223 0.030 0.000 2.474 113 L HA 0.257 4.596 4.340 -0.000 0.000 0.259 113 L C 1.131 178.057 176.870 0.093 0.000 1.232 113 L CA -0.487 54.387 54.840 0.056 0.000 0.821 113 L CB 0.458 42.541 42.059 0.039 0.000 1.108 113 L HN 0.587 nan 8.230 nan 0.000 0.495 114 c N 1.703 120.376 118.600 0.121 0.000 2.398 114 c HA 0.406 4.975 4.570 -0.000 0.000 0.364 114 c C 0.182 174.360 174.090 0.147 0.000 1.219 114 c CA -0.361 56.069 56.329 0.169 0.000 2.312 114 c CB 0.583 43.181 42.510 0.147 0.000 2.428 114 c HN 0.847 nan 8.230 nan 0.000 0.564 115 N N 4.187 123.009 118.700 0.204 0.000 2.976 115 N HA 0.069 4.809 4.740 -0.000 0.000 0.220 115 N C 0.135 175.763 175.510 0.197 0.000 1.428 115 N CA -0.274 52.853 53.050 0.128 0.000 0.748 115 N CB 0.458 38.947 38.487 0.003 0.000 1.484 115 N HN 0.895 nan 8.380 nan 0.000 0.578 116 I N 0.306 120.966 120.570 0.150 0.000 2.530 116 I HA -0.166 4.004 4.170 -0.000 0.000 0.257 116 I C -0.215 175.963 176.117 0.102 0.000 1.179 116 I CA 1.325 62.699 61.300 0.123 0.000 1.440 116 I CB 0.380 38.426 38.000 0.076 0.000 1.087 116 I HN 0.207 nan 8.210 nan 0.000 0.440 117 D N 1.214 121.659 120.400 0.075 0.000 3.060 117 D HA 0.119 4.759 4.640 -0.000 0.000 0.245 117 D C 0.962 177.280 176.300 0.031 0.000 1.274 117 D CA 0.206 54.234 54.000 0.046 0.000 0.864 117 D CB 0.049 40.867 40.800 0.029 0.000 1.073 117 D HN 0.301 nan 8.370 nan 0.000 0.473 118 R N -0.315 120.217 120.500 0.053 0.000 2.397 118 R HA 0.226 4.566 4.340 -0.000 0.000 0.241 118 R C -0.100 176.223 176.300 0.039 0.000 0.914 118 R CA 0.028 56.133 56.100 0.007 0.000 1.071 118 R CB 0.299 30.547 30.300 -0.086 0.000 1.116 118 R HN 0.292 nan 8.270 nan 0.000 0.524 119 c N -2.305 116.331 118.600 0.060 0.000 3.113 119 c HA 0.348 4.918 4.570 -0.000 0.000 0.376 119 c C 1.660 175.776 174.090 0.042 0.000 1.077 119 c CA -0.925 55.438 56.329 0.057 0.000 1.253 119 c CB 1.361 43.923 42.510 0.087 0.000 1.637 119 c HN 0.330 nan 8.230 nan 0.000 0.535 120 T N 0.201 114.773 114.554 0.029 0.000 2.588 120 T HA -0.095 4.254 4.350 -0.000 0.000 0.261 120 T C 0.475 175.178 174.700 0.005 0.000 1.069 120 T CA 1.696 63.805 62.100 0.015 0.000 1.172 120 T CB -0.535 68.339 68.868 0.010 0.000 0.863 120 T HN 1.038 nan 8.240 nan 0.000 0.408 121 E N 2.121 122.322 120.200 0.002 0.000 2.227 121 E HA 0.426 4.776 4.350 -0.000 0.000 0.282 121 E C -1.010 175.575 176.600 -0.024 0.000 1.015 121 E CA -0.872 55.499 56.400 -0.048 0.000 0.823 121 E CB 0.956 30.601 29.700 -0.091 0.000 1.081 121 E HN 0.368 nan 8.360 nan 0.000 0.396 122 K N 2.499 122.853 120.400 -0.076 0.000 2.281 122 K HA 0.369 4.689 4.320 -0.000 0.000 0.242 122 K C -1.331 175.191 176.600 -0.129 0.000 0.971 122 K CA -0.912 55.375 56.287 -0.001 0.000 0.834 122 K CB 1.334 33.843 32.500 0.015 0.000 1.181 122 K HN 0.432 nan 8.250 nan 0.000 0.435 123 Y N -0.105 120.160 120.300 -0.058 0.000 2.335 123 Y HA 0.495 5.044 4.550 -0.000 0.000 0.338 123 Y C 0.594 176.526 175.900 0.054 0.000 0.977 123 Y CA -0.435 57.625 58.100 -0.067 0.000 1.114 123 Y CB 2.081 40.328 38.460 -0.355 0.000 1.182 123 Y HN 0.777 nan 8.280 nan 0.000 0.463 124 G N 2.850 111.812 108.800 0.270 0.000 3.211 124 G HA2 0.755 4.715 3.960 -0.000 0.000 0.262 124 G HA3 0.755 4.715 3.960 -0.000 0.000 0.262 124 G C -1.312 173.734 174.900 0.243 0.000 1.352 124 G CA -0.950 44.279 45.100 0.215 0.000 1.004 124 G HN 0.503 nan 8.290 nan 0.000 0.559 125 I N -2.214 118.443 120.570 0.144 0.000 2.730 125 I HA 0.520 4.689 4.170 -0.000 0.000 0.298 125 I C 0.297 176.441 176.117 0.046 0.000 1.089 125 I CA -1.036 60.309 61.300 0.075 0.000 1.041 125 I CB 2.060 40.087 38.000 0.045 0.000 1.235 125 I HN 0.566 nan 8.210 nan 0.000 0.423 126 K N 2.051 122.455 120.400 0.006 0.000 2.155 126 K HA 0.086 4.406 4.320 -0.000 0.000 0.203 126 K C 0.230 176.832 176.600 0.003 0.000 1.052 126 K CA 1.012 57.300 56.287 0.001 0.000 0.948 126 K CB 0.051 32.540 32.500 -0.017 0.000 0.728 126 K HN 0.653 nan 8.250 nan 0.000 0.448 127 N N -1.962 116.737 118.700 -0.001 0.000 3.514 127 N HA 0.091 4.830 4.740 -0.000 0.000 0.268 127 N C -1.933 173.578 175.510 0.003 0.000 1.391 127 N CA -0.597 52.447 53.050 -0.010 0.000 0.821 127 N CB 0.988 39.428 38.487 -0.079 0.000 1.563 127 N HN -0.033 nan 8.380 nan 0.000 0.426 128 Y N -0.426 119.808 120.300 -0.109 0.000 2.588 128 Y HA 0.805 5.355 4.550 -0.000 0.000 0.343 128 Y C -1.171 174.723 175.900 -0.009 0.000 1.065 128 Y CA -1.147 56.854 58.100 -0.165 0.000 1.038 128 Y CB 0.829 39.056 38.460 -0.387 0.000 1.297 128 Y HN 0.470 nan 8.280 nan 0.000 0.467 129 L N 0.365 121.700 121.223 0.187 0.000 2.323 129 L HA 0.882 5.222 4.340 -0.000 0.000 0.265 129 L C -0.283 176.858 176.870 0.452 0.000 1.012 129 L CA -0.957 54.007 54.840 0.206 0.000 0.820 129 L CB 2.056 44.219 42.059 0.173 0.000 1.334 129 L HN 0.736 nan 8.230 nan 0.000 0.427 130 S N 0.901 116.820 115.700 0.365 0.000 2.525 130 S HA 0.707 5.176 4.470 -0.000 0.000 0.278 130 S C -0.381 174.212 174.600 -0.011 0.000 1.234 130 S CA -0.528 57.787 58.200 0.192 0.000 1.058 130 S CB 0.960 64.257 63.200 0.162 0.000 0.983 130 S HN 0.573 nan 8.310 nan 0.000 0.495 131 V N 7.451 127.248 119.914 -0.195 0.000 2.439 131 V HA 0.452 4.572 4.120 -0.000 0.000 0.282 131 V C -1.911 173.975 176.094 -0.347 0.000 1.039 131 V CA -1.860 60.218 62.300 -0.371 0.000 0.913 131 V CB 1.160 32.790 31.823 -0.321 0.000 0.983 131 V HN 0.809 nan 8.190 nan 0.000 0.460 132 P HA 0.116 nan 4.420 nan 0.000 0.271 132 P C 0.308 177.485 177.300 -0.204 0.000 1.216 132 P CA -0.142 62.824 63.100 -0.225 0.000 0.776 132 P CB 0.784 32.388 31.700 -0.160 0.000 0.881 133 D N 2.672 122.988 120.400 -0.141 0.000 2.265 133 D HA -0.205 4.435 4.640 -0.000 0.000 0.208 133 D C 0.682 176.935 176.300 -0.079 0.000 0.977 133 D CA 1.208 55.141 54.000 -0.112 0.000 0.871 133 D CB -0.762 39.991 40.800 -0.078 0.000 0.925 133 D HN 0.391 nan 8.370 nan 0.000 0.485 134 N N 0.376 119.036 118.700 -0.067 0.000 2.313 134 N HA -0.031 4.709 4.740 -0.000 0.000 0.207 134 N C 0.192 175.686 175.510 -0.026 0.000 1.141 134 N CA -0.160 52.869 53.050 -0.035 0.000 0.830 134 N CB 0.190 38.665 38.487 -0.020 0.000 1.008 134 N HN 0.199 nan 8.380 nan 0.000 0.481 135 K N 0.288 120.653 120.400 -0.059 0.000 2.644 135 K HA 0.292 4.611 4.320 -0.000 0.000 0.198 135 K C 0.901 177.487 176.600 -0.022 0.000 1.113 135 K CA -0.114 56.160 56.287 -0.021 0.000 1.073 135 K CB 0.546 33.035 32.500 -0.019 0.000 0.811 135 K HN -0.023 nan 8.250 nan 0.000 0.508 136 L N 0.575 121.779 121.223 -0.033 0.000 2.127 136 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 136 L C 2.034 178.941 176.870 0.062 0.000 1.089 136 L CA 1.313 56.138 54.840 -0.026 0.000 0.757 136 L CB -0.241 41.762 42.059 -0.094 0.000 0.899 136 L HN 0.092 nan 8.230 nan 0.000 0.434 137 K N 0.227 120.650 120.400 0.038 0.000 1.984 137 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 137 K C 2.032 178.695 176.600 0.106 0.000 1.046 137 K CA 1.248 57.499 56.287 -0.059 0.000 0.934 137 K CB -0.226 32.124 32.500 -0.249 0.000 0.717 137 K HN 0.188 nan 8.250 nan 0.000 0.438 138 E N -0.079 120.215 120.200 0.156 0.000 2.070 138 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 138 E C 1.800 178.599 176.600 0.331 0.000 1.004 138 E CA 1.288 57.860 56.400 0.287 0.000 0.805 138 E CB -0.133 29.752 29.700 0.308 0.000 0.744 138 E HN 0.314 nan 8.360 nan 0.000 0.451 139 A N 1.165 124.151 122.820 0.276 0.000 1.849 139 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 139 A C 2.237 179.979 177.584 0.263 0.000 1.202 139 A CA 1.722 53.921 52.037 0.269 0.000 0.629 139 A CB -1.038 18.029 19.000 0.111 0.000 0.834 139 A HN 0.341 nan 8.150 nan 0.000 0.447 140 L N -1.318 120.068 121.223 0.271 0.000 1.956 140 L HA -0.277 4.063 4.340 -0.000 0.000 0.216 140 L C 2.850 179.943 176.870 0.372 0.000 1.073 140 L CA 2.177 57.251 54.840 0.390 0.000 0.762 140 L CB -0.445 41.900 42.059 0.476 0.000 0.889 140 L HN 0.473 nan 8.230 nan 0.000 0.433 141 R N -0.314 120.256 120.500 0.117 0.000 2.083 141 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 141 R C 1.902 177.948 176.300 -0.423 0.000 1.137 141 R CA 2.027 57.870 56.100 -0.429 0.000 0.951 141 R CB -0.583 29.335 30.300 -0.638 0.000 0.851 141 R HN 0.249 nan 8.270 nan 0.000 0.434 142 F N -1.097 118.850 119.950 -0.005 0.000 2.582 142 F HA 0.262 4.789 4.527 -0.000 0.000 0.290 142 F C 1.735 177.411 175.800 -0.208 0.000 1.115 142 F CA 0.332 58.289 58.000 -0.072 0.000 1.445 142 F CB 0.210 39.194 39.000 -0.027 0.000 1.126 142 F HN -0.078 nan 8.300 nan 0.000 0.574 143 L N -1.462 119.821 121.223 0.100 0.000 2.316 143 L HA 0.495 4.835 4.340 -0.000 0.000 0.207 143 L C 1.010 177.859 176.870 -0.034 0.000 1.070 143 L CA 0.527 55.338 54.840 -0.048 0.000 0.820 143 L CB -0.385 41.736 42.059 0.103 0.000 0.992 143 L HN 0.173 nan 8.230 nan 0.000 0.466 144 G N -0.789 108.084 108.800 0.122 0.000 2.353 144 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.424 144 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.424 144 G C -3.067 171.883 174.900 0.083 0.000 1.320 144 G CA -1.207 43.860 45.100 -0.055 0.000 0.995 144 G HN -0.243 nan 8.290 nan 0.000 0.580 145 P HA 0.359 nan 4.420 nan 0.000 0.264 145 P C -0.087 177.274 177.300 0.101 0.000 1.183 145 P CA 0.216 63.377 63.100 0.102 0.000 0.763 145 P CB 0.347 32.061 31.700 0.023 0.000 0.807 146 I N 1.368 122.018 120.570 0.134 0.000 2.404 146 I HA 0.195 4.365 4.170 -0.000 0.000 0.293 146 I C 0.287 176.478 176.117 0.124 0.000 0.992 146 I CA -0.657 60.713 61.300 0.116 0.000 1.149 146 I CB 1.637 39.680 38.000 0.071 0.000 1.315 146 I HN 0.155 nan 8.210 nan 0.000 0.446 147 S N 7.246 123.058 115.700 0.185 0.000 2.505 147 S HA 0.511 4.980 4.470 -0.000 0.000 0.276 147 S C -0.161 174.521 174.600 0.137 0.000 1.274 147 S CA -0.343 57.968 58.200 0.186 0.000 1.053 147 S CB 0.136 63.511 63.200 0.292 0.000 0.919 147 S HN 0.508 nan 8.310 nan 0.000 0.490 148 I N -0.352 120.258 120.570 0.067 0.000 2.686 148 I HA 0.662 4.832 4.170 -0.000 0.000 0.295 148 I C -0.178 175.948 176.117 0.015 0.000 1.114 148 I CA -0.797 60.512 61.300 0.014 0.000 1.038 148 I CB 2.096 40.075 38.000 -0.036 0.000 1.238 148 I HN 0.406 nan 8.210 nan 0.000 0.420 149 S N 2.870 118.577 115.700 0.011 0.000 2.632 149 S HA 0.783 5.253 4.470 -0.000 0.000 0.271 149 S C -0.686 173.913 174.600 -0.001 0.000 1.260 149 S CA -0.383 57.824 58.200 0.013 0.000 1.010 149 S CB 1.543 64.760 63.200 0.028 0.000 0.965 149 S HN 0.658 nan 8.310 nan 0.000 0.534 150 V N 1.817 121.732 119.914 0.001 0.000 3.147 150 V HA 0.739 4.859 4.120 -0.000 0.000 0.299 150 V C -0.987 175.073 176.094 -0.056 0.000 1.302 150 V CA -0.424 61.859 62.300 -0.028 0.000 1.015 150 V CB 2.026 33.816 31.823 -0.056 0.000 1.086 150 V HN 1.071 nan 8.190 nan 0.000 0.437 151 A N 4.946 127.734 122.820 -0.053 0.000 2.910 151 A HA 0.627 4.947 4.320 -0.000 0.000 0.316 151 A C -0.029 177.473 177.584 -0.137 0.000 1.493 151 A CA 0.089 52.096 52.037 -0.050 0.000 1.150 151 A CB -0.244 18.765 19.000 0.015 0.000 1.159 151 A HN 1.690 nan 8.150 nan 0.000 0.526 152 V N 0.648 120.368 119.914 -0.323 0.000 2.924 152 V HA 0.639 4.759 4.120 -0.000 0.000 0.305 152 V C 0.388 176.408 176.094 -0.124 0.000 1.073 152 V CA -0.255 61.676 62.300 -0.615 0.000 1.098 152 V CB 0.959 32.243 31.823 -0.899 0.000 1.000 152 V HN 0.596 nan 8.190 nan 0.000 0.484 153 S N 1.555 117.333 115.700 0.129 0.000 2.766 153 S HA 0.399 4.869 4.470 -0.000 0.000 0.307 153 S C 0.524 175.299 174.600 0.291 0.000 1.121 153 S CA -0.333 58.019 58.200 0.253 0.000 0.980 153 S CB 1.409 64.827 63.200 0.364 0.000 1.159 153 S HN 0.871 nan 8.310 nan 0.000 0.546 154 D N 1.191 121.745 120.400 0.256 0.000 2.218 154 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 154 D C 0.971 177.534 176.300 0.438 0.000 0.976 154 D CA 0.967 55.128 54.000 0.268 0.000 0.853 154 D CB -0.348 40.592 40.800 0.233 0.000 0.939 154 D HN 0.394 nan 8.370 nan 0.000 0.481 155 D N 0.365 121.060 120.400 0.491 0.000 2.137 155 D HA -0.197 4.443 4.640 -0.000 0.000 0.189 155 D C 1.820 178.526 176.300 0.676 0.000 0.998 155 D CA 0.734 55.088 54.000 0.590 0.000 0.839 155 D CB -0.627 40.500 40.800 0.545 0.000 0.962 155 D HN 0.137 nan 8.370 nan 0.000 0.446 156 F N 1.206 121.423 119.950 0.445 0.000 2.106 156 F HA -0.325 4.202 4.527 -0.000 0.000 0.299 156 F C 2.442 178.627 175.800 0.642 0.000 1.082 156 F CA 1.469 59.721 58.000 0.420 0.000 1.244 156 F CB -0.851 38.305 39.000 0.261 0.000 0.997 156 F HN -0.039 nan 8.300 nan 0.000 0.486 157 A N -0.474 122.696 122.820 0.584 0.000 1.915 157 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 157 A C 1.964 179.707 177.584 0.265 0.000 1.198 157 A CA 2.162 54.361 52.037 0.270 0.000 0.647 157 A CB -1.439 17.413 19.000 -0.246 0.000 0.825 157 A HN 0.383 nan 8.150 nan 0.000 0.456 158 F N -2.450 117.705 119.950 0.343 0.000 2.811 158 F HA 0.168 4.695 4.527 -0.000 0.000 0.301 158 F C 0.916 176.785 175.800 0.115 0.000 1.151 158 F CA -0.276 57.841 58.000 0.195 0.000 1.412 158 F CB -0.580 38.505 39.000 0.141 0.000 1.113 158 F HN 0.310 nan 8.300 nan 0.000 0.579 159 Y N 3.432 123.817 120.300 0.141 0.000 2.578 159 Y HA 0.090 4.640 4.550 -0.000 0.000 0.339 159 Y C 1.092 176.751 175.900 -0.401 0.000 1.231 159 Y CA -0.178 57.837 58.100 -0.142 0.000 1.461 159 Y CB 0.404 38.677 38.460 -0.311 0.000 1.323 159 Y HN 0.243 nan 8.280 nan 0.000 0.590 160 K N 3.170 122.945 120.400 -1.041 0.000 2.659 160 K HA 0.137 4.456 4.320 -0.000 0.000 0.161 160 K C -0.668 175.430 176.600 -0.837 0.000 1.250 160 K CA -0.135 55.644 56.287 -0.848 0.000 1.148 160 K CB -0.315 31.938 32.500 -0.412 0.000 1.018 160 K HN 0.720 nan 8.250 nan 0.000 0.487 161 E N 0.829 120.261 120.200 -1.280 0.000 2.808 161 E HA 0.610 4.959 4.350 -0.000 0.000 0.213 161 E C -0.132 176.235 176.600 -0.389 0.000 0.784 161 E CA -1.188 54.833 56.400 -0.631 0.000 1.154 161 E CB 0.737 30.175 29.700 -0.436 0.000 1.693 161 E HN 0.113 nan 8.360 nan 0.000 0.422 162 G N -0.053 108.640 108.800 -0.179 0.000 2.420 162 G HA2 0.578 4.538 3.960 -0.000 0.000 0.331 162 G HA3 0.578 4.538 3.960 -0.000 0.000 0.331 162 G C -0.328 174.556 174.900 -0.026 0.000 1.168 162 G CA -0.938 44.117 45.100 -0.075 0.000 0.936 162 G HN 0.711 nan 8.290 nan 0.000 0.479 163 I N -0.669 119.884 120.570 -0.029 0.000 8.646 163 I HA -0.215 3.954 4.170 -0.000 0.000 0.126 163 I C -1.295 174.957 176.117 0.225 0.000 1.759 163 I CA 0.630 61.933 61.300 0.005 0.000 2.173 163 I CB 0.112 38.015 38.000 -0.161 0.000 3.690 163 I HN 0.724 nan 8.210 nan 0.000 0.209 164 F N 6.748 126.715 119.950 0.030 0.000 2.615 164 F HA 0.500 5.027 4.527 -0.000 0.000 0.312 164 F C -1.138 174.682 175.800 0.035 0.000 1.119 164 F CA -0.377 57.632 58.000 0.014 0.000 0.979 164 F CB 1.412 40.328 39.000 -0.140 0.000 1.266 164 F HN 0.411 nan 8.300 nan 0.000 0.444 165 D N 2.725 122.851 120.400 -0.458 0.000 3.216 165 D HA 0.291 4.930 4.640 -0.000 0.000 0.348 165 D C 0.313 176.335 176.300 -0.464 0.000 1.407 165 D CA -0.227 53.611 54.000 -0.270 0.000 0.744 165 D CB 0.029 40.807 40.800 -0.036 0.000 1.264 165 D HN 0.731 nan 8.370 nan 0.000 0.543 166 G N 0.394 108.527 108.800 -1.111 0.000 2.553 166 G HA2 0.361 4.321 3.960 -0.000 0.000 0.278 166 G HA3 0.361 4.321 3.960 -0.000 0.000 0.278 166 G C 0.303 175.163 174.900 -0.067 0.000 1.349 166 G CA -0.668 44.089 45.100 -0.572 0.000 1.037 166 G HN 0.377 nan 8.290 nan 0.000 0.508 167 E N -1.888 118.359 120.200 0.079 0.000 2.428 167 E HA 0.216 4.566 4.350 -0.000 0.000 0.257 167 E C -0.387 176.386 176.600 0.290 0.000 1.197 167 E CA -0.492 56.004 56.400 0.161 0.000 0.974 167 E CB 0.348 30.128 29.700 0.133 0.000 0.976 167 E HN 0.328 nan 8.360 nan 0.000 0.463 168 C N 0.378 119.811 119.300 0.221 0.000 2.564 168 C HA 0.750 5.210 4.460 -0.000 0.000 0.381 168 C C 0.673 175.755 174.990 0.154 0.000 1.297 168 C CA -0.254 58.894 59.018 0.217 0.000 1.846 168 C CB 0.971 28.810 27.740 0.165 0.000 2.198 168 C HN 0.851 nan 8.230 nan 0.000 0.507 169 G N 0.236 109.099 108.800 0.106 0.000 2.425 169 G HA2 0.395 4.355 3.960 -0.000 0.000 0.302 169 G HA3 0.395 4.355 3.960 -0.000 0.000 0.302 169 G C 0.020 174.955 174.900 0.059 0.000 1.159 169 G CA -0.069 45.075 45.100 0.073 0.000 0.865 169 G HN 0.778 nan 8.290 nan 0.000 0.515 170 D N -0.478 119.953 120.400 0.051 0.000 2.191 170 D HA -0.092 4.547 4.640 -0.000 0.000 0.195 170 D C 1.408 177.730 176.300 0.036 0.000 1.003 170 D CA 1.775 55.801 54.000 0.042 0.000 0.867 170 D CB 0.232 41.053 40.800 0.035 0.000 0.926 170 D HN 0.691 nan 8.370 nan 0.000 0.450 171 Q N -1.483 118.336 119.800 0.031 0.000 2.685 171 Q HA 0.336 4.675 4.340 -0.000 0.000 0.301 171 Q C -0.980 175.033 176.000 0.021 0.000 0.924 171 Q CA -0.854 54.964 55.803 0.026 0.000 0.755 171 Q CB 0.969 29.720 28.738 0.021 0.000 1.470 171 Q HN -0.020 nan 8.270 nan 0.000 0.434 172 L N 2.603 123.837 121.223 0.019 0.000 2.513 172 L HA 0.107 4.447 4.340 -0.000 0.000 0.272 172 L C 0.130 177.013 176.870 0.023 0.000 1.187 172 L CA 0.151 55.000 54.840 0.016 0.000 0.895 172 L CB -0.334 41.736 42.059 0.017 0.000 1.147 172 L HN 0.758 nan 8.230 nan 0.000 0.483 173 N N 1.780 120.500 118.700 0.033 0.000 2.471 173 N HA 0.128 4.868 4.740 -0.000 0.000 0.270 173 N C -0.623 174.958 175.510 0.119 0.000 1.490 173 N CA -0.653 52.429 53.050 0.054 0.000 0.850 173 N CB 0.176 38.689 38.487 0.044 0.000 1.411 173 N HN 0.753 nan 8.380 nan 0.000 0.488 174 H N -0.321 118.731 119.070 -0.030 0.000 3.140 174 H HA 0.609 5.165 4.556 -0.000 0.000 0.336 174 H C -1.770 173.525 175.328 -0.055 0.000 1.142 174 H CA -0.416 55.607 56.048 -0.041 0.000 1.308 174 H CB 1.314 31.013 29.762 -0.106 0.000 1.970 174 H HN 0.304 nan 8.280 nan 0.000 0.521 175 A N 3.845 126.394 122.820 -0.452 0.000 2.290 175 A HA 0.713 5.032 4.320 -0.000 0.000 0.310 175 A C -0.438 176.965 177.584 -0.301 0.000 1.202 175 A CA 0.173 52.065 52.037 -0.243 0.000 0.837 175 A CB 0.266 19.185 19.000 -0.135 0.000 1.139 175 A HN 0.850 nan 8.150 nan 0.000 0.509 176 V N -0.170 119.701 119.914 -0.072 0.000 3.156 176 V HA 0.719 4.838 4.120 -0.000 0.000 0.310 176 V C -0.290 175.802 176.094 -0.003 0.000 1.234 176 V CA -1.133 61.139 62.300 -0.047 0.000 1.065 176 V CB 1.668 33.483 31.823 -0.013 0.000 1.088 176 V HN 0.819 nan 8.190 nan 0.000 0.451 177 M N 1.623 121.238 119.600 0.024 0.000 2.227 177 M HA 0.523 5.003 4.480 -0.000 0.000 0.335 177 M C -1.317 175.052 176.300 0.114 0.000 1.053 177 M CA -0.698 54.648 55.300 0.077 0.000 0.973 177 M CB 1.747 34.404 32.600 0.096 0.000 1.623 177 M HN 0.639 nan 8.290 nan 0.000 0.434 178 L N 5.603 126.890 121.223 0.106 0.000 2.312 178 L HA 0.220 4.560 4.340 -0.000 0.000 0.287 178 L C 0.509 177.506 176.870 0.210 0.000 1.091 178 L CA 0.160 55.073 54.840 0.122 0.000 0.846 178 L CB 0.821 42.892 42.059 0.020 0.000 1.219 178 L HN 0.646 nan 8.230 nan 0.000 0.439 179 V N 2.089 122.159 119.914 0.260 0.000 3.483 179 V HA 0.849 4.968 4.120 -0.000 0.000 0.301 179 V C 0.646 176.938 176.094 0.331 0.000 1.389 179 V CA 0.531 63.021 62.300 0.317 0.000 1.101 179 V CB -0.584 31.415 31.823 0.293 0.000 0.971 179 V HN 0.847 nan 8.190 nan 0.000 0.434 180 G N 0.623 109.615 108.800 0.320 0.000 2.352 180 G HA2 0.418 4.378 3.960 -0.000 0.000 0.283 180 G HA3 0.418 4.378 3.960 -0.000 0.000 0.283 180 G C -1.262 173.855 174.900 0.361 0.000 1.308 180 G CA -0.219 45.025 45.100 0.240 0.000 0.892 180 G HN 1.235 nan 8.290 nan 0.000 0.504 181 F N -1.989 117.961 119.950 0.001 0.000 2.713 181 F HA 0.928 5.455 4.527 -0.000 0.000 0.311 181 F C 0.113 175.670 175.800 -0.405 0.000 1.141 181 F CA -0.404 57.478 58.000 -0.196 0.000 0.939 181 F CB 1.359 40.256 39.000 -0.172 0.000 1.325 181 F HN 1.559 nan 8.300 nan 0.000 0.453 182 G N 0.533 108.921 108.800 -0.686 0.000 2.645 182 G HA2 0.613 4.573 3.960 -0.000 0.000 0.292 182 G HA3 0.613 4.573 3.960 -0.000 0.000 0.292 182 G C -2.402 172.197 174.900 -0.501 0.000 1.415 182 G CA -0.996 43.693 45.100 -0.684 0.000 0.785 182 G HN 1.004 nan 8.290 nan 0.000 0.483 183 M N 0.210 119.771 119.600 -0.065 0.000 2.501 183 M HA 0.773 5.253 4.480 -0.000 0.000 0.293 183 M C -1.813 174.564 176.300 0.128 0.000 1.192 183 M CA -0.837 54.460 55.300 -0.005 0.000 0.886 183 M CB 2.491 34.872 32.600 -0.365 0.000 1.710 183 M HN 0.524 nan 8.290 nan 0.000 0.457 184 K N 2.719 123.178 120.400 0.098 0.000 2.588 184 K HA 0.208 4.528 4.320 -0.000 0.000 0.250 184 K C -1.527 175.098 176.600 0.042 0.000 0.972 184 K CA -0.404 55.916 56.287 0.054 0.000 0.821 184 K CB 1.908 34.426 32.500 0.030 0.000 1.249 184 K HN 0.827 nan 8.250 nan 0.000 0.442 185 E N 6.148 126.356 120.200 0.014 0.000 1.944 185 E HA 0.102 4.452 4.350 -0.000 0.000 0.272 185 E C -0.734 175.898 176.600 0.052 0.000 1.195 185 E CA -0.166 56.252 56.400 0.029 0.000 0.926 185 E CB 0.247 29.947 29.700 -0.001 0.000 1.051 185 E HN 0.424 nan 8.360 nan 0.000 0.404 186 I N 4.637 125.289 120.570 0.137 0.000 2.336 186 I HA 0.169 4.339 4.170 -0.000 0.000 0.292 186 I C -0.065 176.118 176.117 0.109 0.000 0.991 186 I CA -0.964 60.384 61.300 0.080 0.000 1.227 186 I CB 1.661 39.640 38.000 -0.035 0.000 1.366 186 I HN 0.212 nan 8.210 nan 0.000 0.466 187 V N 6.467 126.408 119.914 0.045 0.000 2.498 187 V HA 0.075 4.194 4.120 -0.000 0.000 0.279 187 V C 0.612 176.729 176.094 0.038 0.000 1.048 187 V CA -0.472 61.850 62.300 0.037 0.000 0.967 187 V CB 1.242 33.073 31.823 0.013 0.000 0.988 187 V HN 0.694 nan 8.190 nan 0.000 0.473 188 N N 7.750 126.477 118.700 0.046 0.000 2.468 188 N HA 0.091 4.831 4.740 -0.000 0.000 0.265 188 N C -1.315 174.203 175.510 0.014 0.000 1.199 188 N CA -1.214 51.859 53.050 0.037 0.000 0.928 188 N CB 1.814 40.323 38.487 0.036 0.000 1.059 188 N HN 0.348 nan 8.380 nan 0.000 0.467 189 P HA -0.115 nan 4.420 nan 0.000 0.216 189 P C 1.541 178.839 177.300 -0.003 0.000 1.153 189 P CA 1.102 64.199 63.100 -0.004 0.000 0.848 189 P CB 0.520 32.213 31.700 -0.012 0.000 0.787 190 L N -0.129 121.093 121.223 -0.001 0.000 1.960 190 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 190 L C 1.408 178.278 176.870 0.001 0.000 1.090 190 L CA 1.730 56.569 54.840 -0.001 0.000 0.759 190 L CB -1.923 40.136 42.059 -0.000 0.000 0.892 190 L HN -0.013 nan 8.230 nan 0.000 0.436 191 T N -0.174 114.382 114.554 0.004 0.000 3.162 191 T HA 0.071 4.420 4.350 -0.000 0.000 0.264 191 T C 0.204 174.907 174.700 0.004 0.000 0.959 191 T CA -0.424 61.678 62.100 0.004 0.000 1.118 191 T CB -0.578 68.293 68.868 0.005 0.000 0.979 191 T HN 0.101 nan 8.240 nan 0.000 0.679 192 K N 3.355 123.756 120.400 0.002 0.000 1.916 192 K HA 0.042 4.362 4.320 -0.000 0.000 0.229 192 K C 0.180 176.781 176.600 0.002 0.000 1.141 192 K CA 0.385 56.673 56.287 0.001 0.000 1.235 192 K CB -0.212 32.288 32.500 -0.001 0.000 1.022 192 K HN 0.636 nan 8.250 nan 0.000 0.309 193 K N 0.891 121.294 120.400 0.005 0.000 2.578 193 K HA 0.144 4.463 4.320 -0.000 0.000 0.263 193 K C -0.486 176.118 176.600 0.007 0.000 0.973 193 K CA -0.507 55.782 56.287 0.003 0.000 0.909 193 K CB 1.210 33.711 32.500 0.001 0.000 1.326 193 K HN 0.469 nan 8.250 nan 0.000 0.440 194 G N 2.716 111.519 108.800 0.006 0.000 2.614 194 G HA2 0.234 4.194 3.960 -0.000 0.000 0.239 194 G HA3 0.234 4.194 3.960 -0.000 0.000 0.239 194 G C -0.818 174.079 174.900 -0.005 0.000 1.240 194 G CA -0.012 45.094 45.100 0.010 0.000 0.842 194 G HN 0.615 nan 8.290 nan 0.000 0.584 195 E N -0.213 119.980 120.200 -0.012 0.000 2.331 195 E HA 0.187 4.537 4.350 -0.000 0.000 0.275 195 E C -0.875 175.634 176.600 -0.151 0.000 0.895 195 E CA -0.812 55.530 56.400 -0.096 0.000 0.753 195 E CB 2.445 32.046 29.700 -0.165 0.000 1.216 195 E HN 0.357 nan 8.360 nan 0.000 0.434 196 K N 2.233 122.535 120.400 -0.163 0.000 2.278 196 K HA 0.182 4.502 4.320 -0.000 0.000 0.289 196 K C -0.839 175.599 176.600 -0.270 0.000 1.080 196 K CA 0.006 56.173 56.287 -0.200 0.000 0.934 196 K CB 0.063 32.475 32.500 -0.146 0.000 1.093 196 K HN 0.354 nan 8.250 nan 0.000 0.459 197 H N 2.251 121.253 119.070 -0.114 0.000 2.741 197 H HA 0.121 4.677 4.556 -0.000 0.000 0.282 197 H C -0.692 174.650 175.328 0.023 0.000 1.122 197 H CA -0.279 55.769 56.048 0.000 0.000 1.293 197 H CB 0.116 29.884 29.762 0.010 0.000 1.415 197 H HN 0.395 nan 8.280 nan 0.000 0.472 198 Y N 2.942 123.378 120.300 0.227 0.000 2.300 198 Y HA 0.287 4.837 4.550 -0.000 0.000 0.328 198 Y C -0.016 176.052 175.900 0.279 0.000 1.270 198 Y CA -0.424 57.785 58.100 0.181 0.000 1.352 198 Y CB 0.655 39.120 38.460 0.009 0.000 1.286 198 Y HN 0.592 nan 8.280 nan 0.000 0.536 199 Y N -1.834 118.545 120.300 0.132 0.000 2.702 199 Y HA 0.584 5.134 4.550 -0.000 0.000 0.336 199 Y C -2.330 173.586 175.900 0.027 0.000 1.203 199 Y CA -2.164 55.981 58.100 0.075 0.000 1.072 199 Y CB 0.714 39.252 38.460 0.130 0.000 1.327 199 Y HN 0.407 nan 8.280 nan 0.000 0.456 200 Y N 2.093 122.567 120.300 0.290 0.000 2.361 200 Y HA 0.617 5.167 4.550 -0.000 0.000 0.332 200 Y C -0.078 175.987 175.900 0.274 0.000 1.101 200 Y CA -1.374 56.861 58.100 0.225 0.000 1.137 200 Y CB 1.674 40.254 38.460 0.200 0.000 1.207 200 Y HN 0.533 nan 8.280 nan 0.000 0.463 201 I N 5.150 125.957 120.570 0.394 0.000 2.287 201 I HA 0.266 4.435 4.170 -0.000 0.000 0.290 201 I C -0.420 175.874 176.117 0.294 0.000 1.069 201 I CA 0.068 61.549 61.300 0.302 0.000 1.237 201 I CB -0.045 38.045 38.000 0.150 0.000 1.418 201 I HN 0.367 nan 8.210 nan 0.000 0.481 202 I N 6.008 126.750 120.570 0.288 0.000 2.499 202 I HA 0.276 4.446 4.170 -0.000 0.000 0.296 202 I C 0.354 176.674 176.117 0.338 0.000 0.992 202 I CA -0.639 60.809 61.300 0.245 0.000 1.297 202 I CB 1.418 39.514 38.000 0.162 0.000 1.410 202 I HN 0.509 nan 8.210 nan 0.000 0.507 203 K N 5.083 125.646 120.400 0.272 0.000 2.293 203 K HA 0.278 4.597 4.320 -0.000 0.000 0.267 203 K C -0.697 175.860 176.600 -0.072 0.000 1.010 203 K CA -0.525 55.865 56.287 0.172 0.000 0.875 203 K CB 0.940 33.574 32.500 0.223 0.000 1.106 203 K HN 0.505 nan 8.250 nan 0.000 0.450 204 N N 0.628 119.195 118.700 -0.221 0.000 2.476 204 N HA 0.193 4.933 4.740 -0.000 0.000 0.287 204 N C -0.448 174.744 175.510 -0.530 0.000 1.262 204 N CA -0.311 52.439 53.050 -0.501 0.000 0.980 204 N CB 1.163 39.070 38.487 -0.967 0.000 1.163 204 N HN 0.556 nan 8.380 nan 0.000 0.592 205 S N -0.687 114.565 115.700 -0.746 0.000 2.740 205 S HA 0.296 4.765 4.470 -0.000 0.000 0.244 205 S C -0.744 173.559 174.600 -0.495 0.000 1.101 205 S CA -0.698 57.126 58.200 -0.626 0.000 1.123 205 S CB -0.532 62.245 63.200 -0.705 0.000 1.012 205 S HN 0.529 nan 8.310 nan 0.000 0.491 206 W N 1.976 122.995 121.300 -0.469 0.000 2.693 206 W HA 0.626 5.286 4.660 -0.000 0.000 0.415 206 W C 1.023 177.404 176.519 -0.229 0.000 0.932 206 W CA -0.608 56.487 57.345 -0.416 0.000 2.200 206 W CB -0.485 28.614 29.460 -0.602 0.000 1.188 206 W HN 0.753 nan 8.180 nan 0.000 0.665 207 G N 1.147 109.920 108.800 -0.043 0.000 2.814 207 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.677 207 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.677 207 G C 0.471 175.408 174.900 0.061 0.000 1.429 207 G CA -0.167 44.928 45.100 -0.009 0.000 0.868 207 G HN 0.227 nan 8.290 nan 0.000 0.553 208 Q N -0.119 119.707 119.800 0.043 0.000 2.311 208 Q HA -0.046 4.294 4.340 -0.000 0.000 0.203 208 Q C 2.761 178.829 176.000 0.113 0.000 0.954 208 Q CA 1.899 57.739 55.803 0.062 0.000 0.885 208 Q CB -0.053 28.708 28.738 0.037 0.000 0.963 208 Q HN 0.676 nan 8.270 nan 0.000 0.471 209 Q N -0.082 119.790 119.800 0.120 0.000 2.096 209 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 209 Q C 0.197 176.306 176.000 0.182 0.000 0.993 209 Q CA 1.147 57.026 55.803 0.126 0.000 0.862 209 Q CB -0.643 28.165 28.738 0.116 0.000 0.915 209 Q HN 0.401 nan 8.270 nan 0.000 0.416 210 W N 1.149 122.489 121.300 0.066 0.000 2.202 210 W HA 0.399 5.058 4.660 -0.000 0.000 0.332 210 W C 1.084 177.681 176.519 0.130 0.000 1.263 210 W CA 1.165 58.583 57.345 0.122 0.000 1.223 210 W CB 0.324 29.916 29.460 0.220 0.000 1.128 210 W HN 0.492 nan 8.180 nan 0.000 0.573 211 G N 3.476 111.904 108.800 -0.621 0.000 2.598 211 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.269 211 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.269 211 G C -0.290 174.551 174.900 -0.097 0.000 1.289 211 G CA 0.051 44.853 45.100 -0.497 0.000 0.926 211 G HN 0.715 nan 8.290 nan 0.000 0.567 212 E N 1.050 121.296 120.200 0.078 0.000 1.999 212 E HA 0.324 4.674 4.350 -0.000 0.000 0.296 212 E C 0.944 177.693 176.600 0.248 0.000 1.187 212 E CA 0.233 56.712 56.400 0.131 0.000 1.229 212 E CB -0.136 29.666 29.700 0.170 0.000 1.131 212 E HN 0.634 nan 8.360 nan 0.000 0.478 213 R N 0.969 121.568 120.500 0.165 0.000 3.201 213 R HA -0.259 4.081 4.340 -0.000 0.000 0.254 213 R C 0.712 177.066 176.300 0.089 0.000 0.978 213 R CA 0.467 56.668 56.100 0.167 0.000 0.661 213 R CB -1.868 28.564 30.300 0.221 0.000 1.170 213 R HN 0.843 nan 8.270 nan 0.000 0.430 214 G N -0.976 107.894 108.800 0.118 0.000 2.234 214 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 214 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 214 G C 0.128 175.028 174.900 0.000 0.000 0.987 214 G CA 0.484 45.607 45.100 0.038 0.000 0.625 214 G HN 0.375 nan 8.290 nan 0.000 0.532 215 F N 0.341 120.441 119.950 0.250 0.000 2.397 215 F HA 0.785 5.312 4.527 -0.000 0.000 0.331 215 F C 0.625 176.549 175.800 0.207 0.000 1.090 215 F CA -0.883 57.244 58.000 0.211 0.000 1.065 215 F CB 1.541 40.628 39.000 0.144 0.000 1.184 215 F HN 0.121 nan 8.300 nan 0.000 0.499 216 I N 1.838 122.603 120.570 0.324 0.000 2.785 216 I HA 0.432 4.602 4.170 -0.000 0.000 0.302 216 I C -1.488 174.644 176.117 0.025 0.000 1.069 216 I CA -0.822 60.433 61.300 -0.074 0.000 1.045 216 I CB 1.913 39.732 38.000 -0.301 0.000 1.236 216 I HN 0.618 nan 8.210 nan 0.000 0.429 217 N N 7.500 126.168 118.700 -0.053 0.000 2.443 217 N HA 0.468 5.208 4.740 -0.000 0.000 0.269 217 N C -1.257 174.338 175.510 0.142 0.000 0.985 217 N CA -0.580 52.572 53.050 0.170 0.000 0.921 217 N CB 1.477 40.072 38.487 0.180 0.000 1.195 217 N HN 0.275 nan 8.380 nan 0.000 0.492 218 I N 0.745 121.466 120.570 0.251 0.000 2.428 218 I HA 0.252 4.422 4.170 -0.000 0.000 0.296 218 I C 0.933 177.285 176.117 0.391 0.000 0.985 218 I CA -0.610 60.883 61.300 0.321 0.000 1.260 218 I CB 1.172 39.366 38.000 0.322 0.000 1.389 218 I HN 0.598 nan 8.210 nan 0.000 0.484 219 E N 2.902 123.311 120.200 0.348 0.000 2.390 219 E HA 0.292 4.642 4.350 -0.000 0.000 0.261 219 E C -0.555 176.209 176.600 0.273 0.000 1.076 219 E CA 0.208 56.792 56.400 0.307 0.000 0.905 219 E CB 1.038 30.882 29.700 0.240 0.000 0.984 219 E HN 0.719 nan 8.360 nan 0.000 0.427 220 T N 1.211 115.891 114.554 0.210 0.000 2.637 220 T HA 0.222 4.572 4.350 -0.000 0.000 0.303 220 T C -1.757 172.997 174.700 0.090 0.000 1.288 220 T CA -0.572 61.586 62.100 0.097 0.000 1.040 220 T CB 0.848 69.618 68.868 -0.164 0.000 1.644 220 T HN 0.668 nan 8.240 nan 0.000 0.480 221 D N -0.162 120.208 120.400 -0.050 0.000 2.650 221 D HA 0.394 5.034 4.640 -0.000 0.000 0.255 221 D C 0.904 176.857 176.300 -0.578 0.000 1.135 221 D CA -0.580 53.310 54.000 -0.183 0.000 1.099 221 D CB 0.433 41.144 40.800 -0.148 0.000 1.273 221 D HN 0.649 nan 8.370 nan 0.000 0.628 222 E N -0.315 119.277 120.200 -1.014 0.000 2.047 222 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 222 E C 1.807 178.079 176.600 -0.546 0.000 0.987 222 E CA 1.841 57.544 56.400 -1.161 0.000 0.799 222 E CB -0.031 29.088 29.700 -0.968 0.000 0.752 222 E HN 0.452 nan 8.360 nan 0.000 0.449 223 S N -0.751 114.704 115.700 -0.408 0.000 2.382 223 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 223 S C 1.788 176.261 174.600 -0.212 0.000 1.027 223 S CA 0.930 58.952 58.200 -0.296 0.000 0.991 223 S CB -0.454 62.619 63.200 -0.212 0.000 0.823 223 S HN 0.600 nan 8.310 nan 0.000 0.469 224 G N 0.851 109.526 108.800 -0.208 0.000 2.137 224 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.237 224 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.237 224 G C 0.410 175.347 174.900 0.061 0.000 1.002 224 G CA 0.389 45.422 45.100 -0.110 0.000 0.702 224 G HN 0.533 nan 8.290 nan 0.000 0.515 225 L N -0.653 120.569 121.223 -0.001 0.000 2.418 225 L HA 0.323 4.663 4.340 -0.000 0.000 0.218 225 L C 1.948 178.852 176.870 0.056 0.000 1.125 225 L CA 0.367 55.220 54.840 0.022 0.000 0.835 225 L CB -0.019 42.032 42.059 -0.014 0.000 0.953 225 L HN 0.492 nan 8.230 nan 0.000 0.454 226 M N 1.439 121.080 119.600 0.068 0.000 2.364 226 M HA 0.077 4.557 4.480 -0.000 0.000 0.342 226 M C -0.234 176.175 176.300 0.181 0.000 1.601 226 M CA 0.663 56.023 55.300 0.100 0.000 1.156 226 M CB 0.031 32.679 32.600 0.081 0.000 1.912 226 M HN 0.039 nan 8.290 nan 0.000 0.460 227 R N 4.754 125.337 120.500 0.139 0.000 2.477 227 R HA 0.305 4.645 4.340 -0.000 0.000 0.285 227 R C -0.720 175.663 176.300 0.138 0.000 1.415 227 R CA -0.852 55.331 56.100 0.138 0.000 1.446 227 R CB 0.696 31.037 30.300 0.068 0.000 1.110 227 R HN 0.532 nan 8.270 nan 0.000 0.590 228 K N 0.458 120.972 120.400 0.190 0.000 2.355 228 K HA 0.021 4.341 4.320 -0.000 0.000 0.270 228 K C 0.785 177.507 176.600 0.204 0.000 1.003 228 K CA 0.063 56.474 56.287 0.208 0.000 0.957 228 K CB 0.703 33.368 32.500 0.275 0.000 0.939 228 K HN 0.708 nan 8.250 nan 0.000 0.482 229 C N 1.146 120.564 119.300 0.198 0.000 4.233 229 C HA -0.175 4.285 4.460 -0.000 0.000 0.292 229 C C 1.236 176.276 174.990 0.085 0.000 1.469 229 C CA 0.781 59.890 59.018 0.152 0.000 2.013 229 C CB -2.610 25.237 27.740 0.178 0.000 1.282 229 C HN 1.134 nan 8.230 nan 0.000 0.796 230 G N -0.172 108.676 108.800 0.079 0.000 2.283 230 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.280 230 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.280 230 G C -0.057 174.855 174.900 0.020 0.000 1.029 230 G CA 0.441 45.567 45.100 0.043 0.000 0.840 230 G HN 1.960 nan 8.290 nan 0.000 0.505 231 L N -2.927 118.318 121.223 0.035 0.000 2.774 231 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 231 L C 1.284 178.111 176.870 -0.072 0.000 1.149 231 L CA 0.663 55.499 54.840 -0.007 0.000 1.069 231 L CB -0.231 41.840 42.059 0.020 0.000 1.407 231 L HN 1.446 nan 8.230 nan 0.000 0.460 232 G N 1.011 109.767 108.800 -0.073 0.000 2.155 232 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.135 232 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.135 232 G C 0.470 175.301 174.900 -0.114 0.000 1.023 232 G CA 0.116 45.147 45.100 -0.114 0.000 0.688 232 G HN 0.794 nan 8.290 nan 0.000 0.499 233 T N -1.124 113.382 114.554 -0.080 0.000 2.639 233 T HA 0.042 4.392 4.350 -0.000 0.000 0.261 233 T C 0.739 175.360 174.700 -0.132 0.000 1.053 233 T CA 1.333 63.385 62.100 -0.080 0.000 1.158 233 T CB -0.072 68.774 68.868 -0.037 0.000 0.863 233 T HN 0.259 nan 8.240 nan 0.000 0.413 234 D N 2.802 123.136 120.400 -0.110 0.000 2.371 234 D HA 0.542 5.181 4.640 -0.000 0.000 0.256 234 D C -0.445 175.678 176.300 -0.294 0.000 1.193 234 D CA 0.332 54.221 54.000 -0.185 0.000 0.881 234 D CB 0.726 41.534 40.800 0.012 0.000 1.143 234 D HN 0.613 nan 8.370 nan 0.000 0.473 235 A N 3.150 125.584 122.820 -0.644 0.000 2.509 235 A HA 0.543 4.862 4.320 -0.000 0.000 0.282 235 A C -1.351 175.854 177.584 -0.631 0.000 1.054 235 A CA -0.751 51.015 52.037 -0.452 0.000 0.820 235 A CB 0.438 19.268 19.000 -0.283 0.000 1.333 235 A HN 0.355 nan 8.150 nan 0.000 0.409 236 F N 1.682 121.706 119.950 0.123 0.000 2.565 236 F HA 0.706 5.233 4.527 -0.000 0.000 0.313 236 F C 0.005 175.889 175.800 0.141 0.000 1.091 236 F CA -0.737 57.373 58.000 0.182 0.000 0.915 236 F CB 2.290 41.482 39.000 0.321 0.000 1.208 236 F HN 0.370 nan 8.300 nan 0.000 0.453 237 I N 4.387 125.108 120.570 0.253 0.000 2.436 237 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 237 I C -2.473 173.598 176.117 -0.077 0.000 1.010 237 I CA -2.262 59.092 61.300 0.090 0.000 1.098 237 I CB 2.124 40.174 38.000 0.083 0.000 1.266 237 I HN 0.239 nan 8.210 nan 0.000 0.434 238 P HA 0.293 nan 4.420 nan 0.000 0.277 238 P C -1.165 176.029 177.300 -0.176 0.000 1.240 238 P CA -0.429 62.396 63.100 -0.458 0.000 0.798 238 P CB 1.201 32.476 31.700 -0.707 0.000 0.979 239 L N 2.945 124.096 121.223 -0.119 0.000 2.319 239 L HA 0.381 4.721 4.340 -0.000 0.000 0.281 239 L C 1.456 178.269 176.870 -0.096 0.000 1.005 239 L CA -0.144 54.648 54.840 -0.078 0.000 0.828 239 L CB 1.051 43.091 42.059 -0.032 0.000 1.227 239 L HN 0.357 nan 8.230 nan 0.000 0.415 240 I N -1.661 118.818 120.570 -0.151 0.000 3.226 240 I HA 0.259 4.429 4.170 -0.000 0.000 0.277 240 I C 0.402 176.429 176.117 -0.150 0.000 1.243 240 I CA 0.349 61.514 61.300 -0.223 0.000 1.459 240 I CB 0.209 37.884 38.000 -0.541 0.000 1.093 240 I HN 0.535 nan 8.210 nan 0.000 0.453 241 E N 0.000 120.145 120.200 -0.092 0.000 2.725 241 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 241 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 241 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440