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 2xso_1_P DATA FIRST_RESID 6 DATA SEQUENCE PHFFKTFEWP SKAAGLELQN EIEQFYYREA QLLDHRAYEA WFALLDKDIH DATA SEQUENCE YFMPLRTNRM IREGELEYSG DQDLAHFDET HETMYGRIRK VTSDVGWAEN DATA SEQUENCE PPSRTRHLVS NVIVKETATP DTFEVNSAFI LYRNRLERQV DIFAGERRDV DATA SEQUENCE LRRADNNLGF SIAKRTILLD ASTLLSNNLS MFF 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.489 177.300 0.315 0.000 1.155 6 P CA 0.000 63.435 63.100 0.559 0.000 0.800 6 P CB 0.000 31.806 31.700 0.178 0.000 0.726 7 H N -1.017 118.036 119.070 -0.028 0.000 2.851 7 H HA 0.418 4.974 4.556 0.000 0.000 0.372 7 H C -0.854 174.400 175.328 -0.123 0.000 1.158 7 H CA -1.011 55.074 56.048 0.061 0.000 1.159 7 H CB 1.248 31.036 29.762 0.045 0.000 1.757 7 H HN -0.205 nan 8.280 nan 0.000 0.546 8 F N 3.077 123.165 119.950 0.231 0.000 1.859 8 F HA -0.262 4.265 4.527 0.000 0.000 0.456 8 F C -1.268 174.434 175.800 -0.165 0.000 0.847 8 F CA 0.577 58.680 58.000 0.173 0.000 0.947 8 F CB -0.579 38.498 39.000 0.128 0.000 0.737 8 F HN 0.321 nan 8.300 nan 0.000 0.516 9 F N 5.625 125.298 119.950 -0.463 0.000 2.415 9 F HA 0.472 5.000 4.527 0.000 0.000 0.348 9 F C 0.335 175.715 175.800 -0.700 0.000 1.119 9 F CA -0.629 57.065 58.000 -0.509 0.000 1.069 9 F CB 1.176 39.872 39.000 -0.507 0.000 1.124 9 F HN 0.204 nan 8.300 nan 0.000 0.472 10 K N 0.239 120.419 120.400 -0.365 0.000 2.245 10 K HA 0.496 4.816 4.320 0.000 0.000 0.234 10 K C -0.343 176.227 176.600 -0.050 0.000 1.021 10 K CA -1.046 55.067 56.287 -0.290 0.000 0.898 10 K CB 0.376 32.755 32.500 -0.201 0.000 1.163 10 K HN 0.438 nan 8.250 nan 0.000 0.459 11 T N 1.691 116.250 114.554 0.009 0.000 2.723 11 T HA -0.164 4.186 4.350 0.000 0.000 0.260 11 T C -0.091 174.674 174.700 0.109 0.000 1.019 11 T CA 0.339 62.499 62.100 0.099 0.000 1.155 11 T CB -0.395 68.524 68.868 0.085 0.000 1.024 11 T HN 0.330 nan 8.240 nan 0.000 0.491 12 F N 3.007 123.008 119.950 0.085 0.000 2.623 12 F HA 0.008 4.535 4.527 0.000 0.000 0.383 12 F C 1.043 176.853 175.800 0.017 0.000 1.077 12 F CA -0.208 57.850 58.000 0.096 0.000 1.268 12 F CB 0.212 39.318 39.000 0.178 0.000 1.053 12 F HN 0.577 nan 8.300 nan 0.000 0.571 13 E N 7.488 127.248 120.200 -0.733 0.000 1.979 13 E HA 0.031 4.381 4.350 0.000 0.000 0.285 13 E C -0.885 175.277 176.600 -0.729 0.000 1.188 13 E CA -0.431 55.540 56.400 -0.715 0.000 1.214 13 E CB -0.090 29.297 29.700 -0.521 0.000 1.210 13 E HN 0.544 nan 8.360 nan 0.000 0.477 14 W N 3.135 124.286 121.300 -0.248 0.000 2.187 14 W HA 0.170 4.830 4.660 0.000 0.000 0.348 14 W C -2.186 174.321 176.519 -0.020 0.000 1.282 14 W CA -2.029 55.330 57.345 0.024 0.000 1.271 14 W CB -0.448 29.138 29.460 0.209 0.000 1.170 14 W HN 0.153 nan 8.180 nan 0.000 0.583 15 P HA 0.087 nan 4.420 nan 0.000 0.274 15 P C 0.263 177.731 177.300 0.281 0.000 1.231 15 P CA -0.212 62.989 63.100 0.168 0.000 0.790 15 P CB 1.628 33.425 31.700 0.161 0.000 0.951 16 S N 0.254 116.055 115.700 0.168 0.000 2.371 16 S HA -0.080 4.390 4.470 0.000 0.000 0.224 16 S C 0.991 175.689 174.600 0.163 0.000 1.029 16 S CA 0.946 59.260 58.200 0.190 0.000 0.978 16 S CB -0.254 63.008 63.200 0.103 0.000 0.833 16 S HN 0.500 nan 8.310 nan 0.000 0.466 17 K N 1.985 122.458 120.400 0.121 0.000 2.297 17 K HA 0.439 4.759 4.320 0.000 0.000 0.286 17 K C -0.339 176.332 176.600 0.117 0.000 1.053 17 K CA -0.352 55.995 56.287 0.100 0.000 0.940 17 K CB 0.653 33.199 32.500 0.077 0.000 1.019 17 K HN 0.188 nan 8.250 nan 0.000 0.475 18 A N 3.339 126.217 122.820 0.097 0.000 2.351 18 A HA 0.465 4.785 4.320 0.000 0.000 0.257 18 A C -0.031 177.599 177.584 0.076 0.000 1.087 18 A CA -0.191 51.900 52.037 0.090 0.000 0.798 18 A CB 0.494 19.526 19.000 0.053 0.000 1.033 18 A HN 0.926 nan 8.150 nan 0.000 0.488 19 A N 1.176 124.040 122.820 0.074 0.000 2.507 19 A HA 0.481 4.801 4.320 0.000 0.000 0.235 19 A C 1.082 178.683 177.584 0.030 0.000 1.070 19 A CA 0.326 52.394 52.037 0.053 0.000 0.768 19 A CB -0.505 18.509 19.000 0.024 0.000 1.011 19 A HN 1.903 nan 8.150 nan 0.000 0.502 20 G N -0.560 108.256 108.800 0.026 0.000 2.630 20 G HA2 0.324 4.284 3.960 0.000 0.000 0.236 20 G HA3 0.324 4.284 3.960 0.000 0.000 0.236 20 G C 0.896 175.797 174.900 0.003 0.000 1.248 20 G CA -0.327 44.784 45.100 0.019 0.000 0.844 20 G HN 0.721 nan 8.290 nan 0.000 0.588 21 L N 0.303 121.531 121.223 0.007 0.000 2.046 21 L HA -0.103 4.237 4.340 0.000 0.000 0.208 21 L C 2.925 179.794 176.870 -0.001 0.000 1.077 21 L CA 1.472 56.314 54.840 0.004 0.000 0.747 21 L CB -0.386 41.679 42.059 0.010 0.000 0.896 21 L HN 0.546 nan 8.230 nan 0.000 0.432 22 E N 0.239 120.440 120.200 0.002 0.000 2.038 22 E HA -0.267 4.083 4.350 0.000 0.000 0.195 22 E C 1.920 178.512 176.600 -0.014 0.000 1.000 22 E CA 1.210 57.611 56.400 0.002 0.000 0.803 22 E CB -0.442 29.263 29.700 0.009 0.000 0.750 22 E HN 0.200 nan 8.360 nan 0.000 0.448 23 L N 0.773 121.975 121.223 -0.035 0.000 2.046 23 L HA -0.221 4.119 4.340 0.000 0.000 0.208 23 L C 2.276 179.067 176.870 -0.133 0.000 1.077 23 L CA 1.834 56.611 54.840 -0.104 0.000 0.747 23 L CB -0.608 41.359 42.059 -0.152 0.000 0.896 23 L HN 0.076 nan 8.230 nan 0.000 0.432 24 Q N -0.025 119.724 119.800 -0.085 0.000 2.061 24 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 24 Q C 2.209 178.167 176.000 -0.069 0.000 0.984 24 Q CA 2.376 58.135 55.803 -0.074 0.000 0.846 24 Q CB -0.564 28.154 28.738 -0.034 0.000 0.902 24 Q HN 0.703 nan 8.270 nan 0.000 0.421 25 N N -0.652 118.024 118.700 -0.040 0.000 2.188 25 N HA -0.168 4.572 4.740 0.000 0.000 0.184 25 N C 1.414 176.906 175.510 -0.030 0.000 1.018 25 N CA 1.161 54.196 53.050 -0.025 0.000 0.858 25 N CB 0.052 38.543 38.487 0.006 0.000 0.989 25 N HN 0.383 nan 8.380 nan 0.000 0.426 26 E N 0.444 120.641 120.200 -0.006 0.000 2.077 26 E HA -0.112 4.238 4.350 0.000 0.000 0.193 26 E C 2.028 178.667 176.600 0.065 0.000 0.989 26 E CA 0.889 57.340 56.400 0.085 0.000 0.800 26 E CB 0.084 29.882 29.700 0.164 0.000 0.746 26 E HN 0.441 nan 8.360 nan 0.000 0.452 27 I N 0.913 121.390 120.570 -0.154 0.000 2.500 27 I HA -0.177 3.993 4.170 0.000 0.000 0.252 27 I C 2.118 178.135 176.117 -0.167 0.000 1.142 27 I CA 0.793 61.875 61.300 -0.362 0.000 1.451 27 I CB -0.139 37.563 38.000 -0.496 0.000 1.093 27 I HN 0.106 nan 8.210 nan 0.000 0.430 28 E N 0.565 120.656 120.200 -0.181 0.000 2.031 28 E HA -0.237 4.113 4.350 0.000 0.000 0.193 28 E C 2.194 178.312 176.600 -0.802 0.000 0.994 28 E CA 1.002 57.154 56.400 -0.413 0.000 0.800 28 E CB -0.038 29.434 29.700 -0.380 0.000 0.752 28 E HN 0.424 nan 8.360 nan 0.000 0.447 29 Q N 0.078 119.623 119.800 -0.425 0.000 2.135 29 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 29 Q C 2.067 178.045 176.000 -0.036 0.000 0.981 29 Q CA 1.044 56.737 55.803 -0.184 0.000 0.856 29 Q CB -0.492 28.258 28.738 0.020 0.000 0.902 29 Q HN 0.308 nan 8.270 nan 0.000 0.425 30 F N 0.651 120.518 119.950 -0.138 0.000 2.065 30 F HA -0.296 4.231 4.527 0.000 0.000 0.298 30 F C 1.886 177.617 175.800 -0.114 0.000 1.112 30 F CA 1.456 59.388 58.000 -0.113 0.000 1.212 30 F CB -0.493 38.369 39.000 -0.230 0.000 0.975 30 F HN -0.017 nan 8.300 nan 0.000 0.476 31 Y N -0.834 119.377 120.300 -0.149 0.000 2.293 31 Y HA -0.220 4.330 4.550 0.000 0.000 0.291 31 Y C 2.325 178.230 175.900 0.008 0.000 1.137 31 Y CA 1.460 59.472 58.100 -0.148 0.000 1.202 31 Y CB -1.115 37.344 38.460 -0.001 0.000 0.990 31 Y HN 0.134 nan 8.280 nan 0.000 0.537 32 Y N -0.363 119.991 120.300 0.091 0.000 2.242 32 Y HA -0.135 4.415 4.550 0.000 0.000 0.291 32 Y C 2.338 178.230 175.900 -0.013 0.000 1.137 32 Y CA 0.696 58.824 58.100 0.048 0.000 1.181 32 Y CB -0.918 37.576 38.460 0.058 0.000 0.989 32 Y HN 0.067 nan 8.280 nan 0.000 0.527 33 R N -0.039 120.512 120.500 0.086 0.000 2.090 33 R HA -0.110 4.230 4.340 0.000 0.000 0.228 33 R C 2.185 178.436 176.300 -0.082 0.000 1.110 33 R CA 1.068 57.166 56.100 -0.004 0.000 0.973 33 R CB -0.245 30.041 30.300 -0.023 0.000 0.869 33 R HN 0.363 nan 8.270 nan 0.000 0.440 34 E N 0.826 120.900 120.200 -0.209 0.000 2.110 34 E HA -0.172 4.178 4.350 0.000 0.000 0.193 34 E C 1.854 178.377 176.600 -0.128 0.000 0.988 34 E CA 1.112 57.404 56.400 -0.180 0.000 0.804 34 E CB 0.044 29.556 29.700 -0.314 0.000 0.745 34 E HN 0.353 nan 8.360 nan 0.000 0.458 35 A N 0.900 123.673 122.820 -0.078 0.000 1.898 35 A HA -0.182 4.138 4.320 0.000 0.000 0.216 35 A C 2.123 179.655 177.584 -0.086 0.000 1.181 35 A CA 1.039 53.007 52.037 -0.115 0.000 0.620 35 A CB -0.367 18.664 19.000 0.053 0.000 0.819 35 A HN 0.203 nan 8.150 nan 0.000 0.442 36 Q N -0.171 119.630 119.800 0.000 0.000 2.096 36 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 36 Q C 2.196 178.232 176.000 0.059 0.000 0.982 36 Q CA 1.416 57.269 55.803 0.084 0.000 0.850 36 Q CB -0.468 28.316 28.738 0.078 0.000 0.901 36 Q HN 0.744 nan 8.270 nan 0.000 0.422 37 L N -0.069 121.132 121.223 -0.036 0.000 1.994 37 L HA -0.212 4.128 4.340 0.000 0.000 0.208 37 L C 2.493 179.237 176.870 -0.210 0.000 1.071 37 L CA 1.021 55.818 54.840 -0.072 0.000 0.745 37 L CB -0.603 41.451 42.059 -0.008 0.000 0.892 37 L HN 0.175 nan 8.230 nan 0.000 0.431 38 L N -0.557 120.466 121.223 -0.334 0.000 2.056 38 L HA -0.198 4.142 4.340 0.000 0.000 0.207 38 L C 2.113 178.783 176.870 -0.334 0.000 1.078 38 L CA 0.998 55.544 54.840 -0.490 0.000 0.749 38 L CB -0.575 41.043 42.059 -0.735 0.000 0.901 38 L HN 0.263 nan 8.230 nan 0.000 0.433 39 D N -1.330 118.929 120.400 -0.234 0.000 2.312 39 D HA -0.122 4.518 4.640 0.000 0.000 0.211 39 D C 1.627 177.678 176.300 -0.415 0.000 0.964 39 D CA 1.065 54.934 54.000 -0.219 0.000 0.877 39 D CB -0.033 40.663 40.800 -0.173 0.000 0.924 39 D HN 0.431 nan 8.370 nan 0.000 0.515 40 H N -0.059 118.907 119.070 -0.173 0.000 2.594 40 H HA 0.276 4.832 4.556 0.000 0.000 0.279 40 H C 0.196 175.360 175.328 -0.273 0.000 1.042 40 H CA -0.030 55.916 56.048 -0.170 0.000 1.177 40 H CB 0.598 30.284 29.762 -0.126 0.000 1.524 40 H HN 0.021 nan 8.280 nan 0.000 0.537 41 R N -0.047 120.203 120.500 -0.418 0.000 3.531 41 R HA -0.150 4.190 4.340 0.000 0.000 0.280 41 R C 0.193 176.042 176.300 -0.752 0.000 1.130 41 R CA 0.511 56.079 56.100 -0.887 0.000 0.757 41 R CB -1.961 28.065 30.300 -0.457 0.000 1.218 41 R HN 0.271 nan 8.270 nan 0.000 0.454 42 A N 0.301 122.829 122.820 -0.486 0.000 3.091 42 A HA 0.277 4.597 4.320 0.000 0.000 0.264 42 A C 0.805 178.287 177.584 -0.170 0.000 1.673 42 A CA -0.385 51.509 52.037 -0.239 0.000 1.362 42 A CB -0.467 18.469 19.000 -0.107 0.000 1.137 42 A HN 0.467 nan 8.150 nan 0.000 0.617 43 Y N -0.159 120.111 120.300 -0.049 0.000 2.242 43 Y HA -0.210 4.340 4.550 0.000 0.000 0.291 43 Y C 2.371 178.292 175.900 0.036 0.000 1.137 43 Y CA 1.573 59.632 58.100 -0.069 0.000 1.181 43 Y CB 0.049 38.401 38.460 -0.180 0.000 0.989 43 Y HN 0.539 nan 8.280 nan 0.000 0.527 44 E N 0.340 120.632 120.200 0.154 0.000 2.051 44 E HA -0.184 4.166 4.350 0.000 0.000 0.192 44 E C 2.336 179.029 176.600 0.155 0.000 0.991 44 E CA 1.281 57.759 56.400 0.129 0.000 0.799 44 E CB -0.387 29.354 29.700 0.068 0.000 0.748 44 E HN 0.387 nan 8.360 nan 0.000 0.449 45 A N -0.419 122.467 122.820 0.109 0.000 1.972 45 A HA -0.172 4.148 4.320 0.000 0.000 0.219 45 A C 2.031 179.683 177.584 0.113 0.000 1.169 45 A CA 1.402 53.490 52.037 0.085 0.000 0.635 45 A CB -1.010 18.018 19.000 0.048 0.000 0.810 45 A HN 0.551 nan 8.150 nan 0.000 0.446 46 W N -0.511 120.770 121.300 -0.031 0.000 2.381 46 W HA -0.127 4.533 4.660 0.000 0.000 0.301 46 W C 1.736 178.260 176.519 0.008 0.000 1.205 46 W CA 1.577 58.894 57.345 -0.046 0.000 1.285 46 W CB -0.505 28.887 29.460 -0.114 0.000 1.133 46 W HN 0.331 nan 8.180 nan 0.000 0.521 47 F N 1.726 121.594 119.950 -0.138 0.000 2.126 47 F HA -0.199 4.328 4.527 0.000 0.000 0.299 47 F C 2.276 177.915 175.800 -0.267 0.000 1.096 47 F CA 2.479 60.278 58.000 -0.335 0.000 1.255 47 F CB -1.077 37.825 39.000 -0.162 0.000 0.997 47 F HN -0.065 nan 8.300 nan 0.000 0.479 48 A N 0.115 122.843 122.820 -0.154 0.000 2.139 48 A HA -0.148 4.172 4.320 0.000 0.000 0.221 48 A C 2.161 179.621 177.584 -0.207 0.000 1.159 48 A CA 1.745 53.683 52.037 -0.165 0.000 0.662 48 A CB -1.157 17.826 19.000 -0.028 0.000 0.796 48 A HN 0.541 nan 8.150 nan 0.000 0.463 49 L N -0.931 120.127 121.223 -0.275 0.000 2.341 49 L HA 0.126 4.466 4.340 0.000 0.000 0.214 49 L C 0.253 176.976 176.870 -0.244 0.000 1.115 49 L CA -0.112 54.609 54.840 -0.198 0.000 0.820 49 L CB -0.385 41.579 42.059 -0.157 0.000 0.944 49 L HN 0.234 nan 8.230 nan 0.000 0.452 50 L N 1.162 122.128 121.223 -0.428 0.000 2.369 50 L HA 0.135 4.476 4.340 0.000 0.000 0.279 50 L C -0.072 176.697 176.870 -0.169 0.000 1.108 50 L CA -0.390 54.252 54.840 -0.329 0.000 0.852 50 L CB 0.073 41.842 42.059 -0.482 0.000 1.169 50 L HN 0.042 nan 8.230 nan 0.000 0.452 51 D N 2.895 123.255 120.400 -0.067 0.000 2.363 51 D HA 0.018 4.658 4.640 0.000 0.000 0.240 51 D C 1.055 177.354 176.300 -0.003 0.000 1.236 51 D CA -0.253 53.720 54.000 -0.045 0.000 0.927 51 D CB 0.968 41.750 40.800 -0.030 0.000 1.150 51 D HN 0.334 nan 8.370 nan 0.000 0.458 52 K N 0.648 120.977 120.400 -0.118 0.000 2.147 52 K HA -0.126 4.194 4.320 0.000 0.000 0.205 52 K C 0.859 177.443 176.600 -0.025 0.000 1.049 52 K CA 1.033 57.199 56.287 -0.202 0.000 0.936 52 K CB -0.267 32.093 32.500 -0.233 0.000 0.722 52 K HN 0.483 nan 8.250 nan 0.000 0.446 53 D N 0.283 120.687 120.400 0.006 0.000 2.336 53 D HA -0.019 4.621 4.640 0.000 0.000 0.228 53 D C 0.464 176.827 176.300 0.105 0.000 1.120 53 D CA -0.488 53.539 54.000 0.045 0.000 0.839 53 D CB -0.758 40.054 40.800 0.022 0.000 0.932 53 D HN -0.017 nan 8.370 nan 0.000 0.509 54 I N 1.624 122.276 120.570 0.136 0.000 2.741 54 I HA -0.002 4.168 4.170 0.000 0.000 0.288 54 I C -0.333 175.953 176.117 0.282 0.000 1.192 54 I CA 0.191 61.602 61.300 0.185 0.000 1.426 54 I CB 0.053 38.146 38.000 0.156 0.000 1.367 54 I HN 0.140 nan 8.210 nan 0.000 0.563 55 H N 7.587 126.759 119.070 0.169 0.000 2.595 55 H HA 0.207 4.763 4.556 0.000 0.000 0.313 55 H C -1.715 173.787 175.328 0.290 0.000 1.023 55 H CA -0.879 55.290 56.048 0.201 0.000 1.218 55 H CB 0.685 30.524 29.762 0.129 0.000 1.403 55 H HN 0.693 nan 8.280 nan 0.000 0.477 56 Y N 7.017 127.353 120.300 0.060 0.000 2.417 56 Y HA 0.238 4.788 4.550 0.000 0.000 0.336 56 Y C -1.792 174.139 175.900 0.052 0.000 0.961 56 Y CA -0.846 57.291 58.100 0.061 0.000 1.215 56 Y CB 0.290 38.836 38.460 0.143 0.000 1.120 56 Y HN 0.514 nan 8.280 nan 0.000 0.499 57 F N 7.639 127.363 119.950 -0.377 0.000 2.547 57 F HA 0.586 5.113 4.527 0.000 0.000 0.316 57 F C -1.448 174.252 175.800 -0.167 0.000 1.121 57 F CA -1.475 56.370 58.000 -0.259 0.000 0.911 57 F CB 1.663 40.401 39.000 -0.436 0.000 1.179 57 F HN 0.456 nan 8.300 nan 0.000 0.443 58 M N 9.785 129.013 119.600 -0.620 0.000 1.980 58 M HA 0.387 4.867 4.480 0.000 0.000 0.282 58 M C -2.774 173.121 176.300 -0.676 0.000 0.878 58 M CA -2.018 52.940 55.300 -0.570 0.000 0.900 58 M CB 1.388 33.883 32.600 -0.174 0.000 1.577 58 M HN 0.260 nan 8.290 nan 0.000 0.396 59 P HA 0.106 nan 4.420 nan 0.000 0.272 59 P C -0.658 176.591 177.300 -0.084 0.000 1.223 59 P CA -0.094 62.739 63.100 -0.444 0.000 0.784 59 P CB 0.735 32.385 31.700 -0.083 0.000 0.923 60 L N 1.994 123.149 121.223 -0.113 0.000 2.476 60 L HA 0.298 4.638 4.340 0.000 0.000 0.264 60 L C 1.311 178.208 176.870 0.046 0.000 1.224 60 L CA 0.138 54.919 54.840 -0.099 0.000 0.821 60 L CB -0.088 41.871 42.059 -0.166 0.000 1.101 60 L HN 0.427 nan 8.230 nan 0.000 0.488 61 R N -0.176 120.334 120.500 0.018 0.000 2.604 61 R HA 0.513 4.853 4.340 0.000 0.000 0.281 61 R C -1.285 174.971 176.300 -0.073 0.000 1.020 61 R CA -0.420 55.618 56.100 -0.103 0.000 0.899 61 R CB 2.168 32.392 30.300 -0.127 0.000 1.205 61 R HN 0.818 nan 8.270 nan 0.000 0.450 62 T N -0.237 114.255 114.554 -0.102 0.000 2.916 62 T HA 0.448 4.798 4.350 0.000 0.000 0.292 62 T C -0.568 174.099 174.700 -0.054 0.000 1.055 62 T CA -1.135 60.933 62.100 -0.052 0.000 1.009 62 T CB 1.471 70.323 68.868 -0.026 0.000 1.118 62 T HN 0.394 nan 8.240 nan 0.000 0.497 63 N N 2.569 121.250 118.700 -0.031 0.000 2.408 63 N HA 0.318 5.058 4.740 0.000 0.000 0.257 63 N C -0.466 175.031 175.510 -0.020 0.000 1.064 63 N CA -0.472 52.564 53.050 -0.024 0.000 0.952 63 N CB 0.701 39.178 38.487 -0.016 0.000 1.093 63 N HN 0.405 nan 8.380 nan 0.000 0.490 64 R N 1.729 122.215 120.500 -0.022 0.000 2.686 64 R HA 0.417 4.757 4.340 0.000 0.000 0.286 64 R C 0.332 176.618 176.300 -0.022 0.000 0.969 64 R CA -0.856 55.230 56.100 -0.023 0.000 0.898 64 R CB 1.403 31.684 30.300 -0.032 0.000 1.183 64 R HN 0.379 nan 8.270 nan 0.000 0.456 65 M N 2.567 122.154 119.600 -0.022 0.000 2.246 65 M HA 0.005 4.485 4.480 0.000 0.000 0.327 65 M C 1.872 178.154 176.300 -0.030 0.000 1.090 65 M CA 0.423 55.711 55.300 -0.020 0.000 1.087 65 M CB -0.172 32.416 32.600 -0.019 0.000 1.587 65 M HN 0.613 nan 8.290 nan 0.000 0.444 66 I N 1.289 121.845 120.570 -0.023 0.000 2.315 66 I HA -0.317 3.853 4.170 0.000 0.000 0.251 66 I C 2.310 178.396 176.117 -0.053 0.000 1.125 66 I CA 1.114 62.396 61.300 -0.029 0.000 1.392 66 I CB -0.354 37.639 38.000 -0.011 0.000 1.065 66 I HN 0.614 nan 8.210 nan 0.000 0.424 67 R N 1.045 121.518 120.500 -0.045 0.000 2.081 67 R HA -0.093 4.247 4.340 0.000 0.000 0.235 67 R C 0.992 177.247 176.300 -0.075 0.000 1.131 67 R CA 1.062 57.131 56.100 -0.053 0.000 0.960 67 R CB -0.594 29.684 30.300 -0.037 0.000 0.856 67 R HN 0.470 nan 8.270 nan 0.000 0.436 68 E N 0.277 120.434 120.200 -0.071 0.000 2.320 68 E HA 0.122 4.472 4.350 0.000 0.000 0.234 68 E C 0.491 177.019 176.600 -0.119 0.000 1.290 68 E CA -0.293 56.058 56.400 -0.082 0.000 1.545 68 E CB 0.431 30.101 29.700 -0.050 0.000 1.379 68 E HN 0.300 nan 8.360 nan 0.000 0.437 69 G N 1.327 110.016 108.800 -0.185 0.000 3.448 69 G HA2 -0.088 3.872 3.960 0.000 0.000 0.261 69 G HA3 -0.088 3.872 3.960 0.000 0.000 0.261 69 G C 0.849 175.340 174.900 -0.681 0.000 1.173 69 G CA -0.269 44.658 45.100 -0.288 0.000 0.835 69 G HN 0.217 nan 8.290 nan 0.000 0.534 70 E N 0.150 120.029 120.200 -0.535 0.000 2.526 70 E HA 0.097 4.447 4.350 0.000 0.000 0.208 70 E C 0.893 177.404 176.600 -0.148 0.000 0.997 70 E CA -0.174 55.856 56.400 -0.617 0.000 0.961 70 E CB -0.134 29.332 29.700 -0.390 0.000 1.030 70 E HN 0.432 nan 8.360 nan 0.000 0.483 71 L N 1.225 122.411 121.223 -0.063 0.000 3.062 71 L HA 0.346 4.686 4.340 0.000 0.000 0.255 71 L C 1.788 178.743 176.870 0.141 0.000 1.274 71 L CA -0.197 54.713 54.840 0.117 0.000 1.047 71 L CB 0.339 42.437 42.059 0.066 0.000 1.402 71 L HN 0.015 nan 8.230 nan 0.000 0.550 72 E N 0.821 121.113 120.200 0.153 0.000 2.016 72 E HA -0.095 4.255 4.350 0.000 0.000 0.190 72 E C -0.021 176.562 176.600 -0.029 0.000 0.985 72 E CA 1.028 57.440 56.400 0.020 0.000 0.802 72 E CB 0.193 29.880 29.700 -0.022 0.000 0.762 72 E HN 0.350 nan 8.360 nan 0.000 0.448 73 Y N 0.691 121.168 120.300 0.296 0.000 2.301 73 Y HA 0.012 4.562 4.550 0.000 0.000 0.328 73 Y C 1.791 177.762 175.900 0.118 0.000 1.242 73 Y CA -0.151 58.095 58.100 0.242 0.000 1.323 73 Y CB 1.292 39.984 38.460 0.388 0.000 1.266 73 Y HN 0.075 nan 8.280 nan 0.000 0.527 74 S N 1.078 116.894 115.700 0.193 0.000 2.406 74 S HA 0.389 4.859 4.470 0.000 0.000 0.211 74 S C 0.846 175.267 174.600 -0.298 0.000 1.045 74 S CA 0.510 58.709 58.200 -0.002 0.000 1.058 74 S CB -0.848 62.376 63.200 0.041 0.000 1.044 74 S HN 1.369 nan 8.310 nan 0.000 0.413 75 G N -0.216 108.536 108.800 -0.080 0.000 2.339 75 G HA2 0.194 4.154 3.960 0.000 0.000 0.381 75 G HA3 0.194 4.154 3.960 0.000 0.000 0.381 75 G C -0.704 174.203 174.900 0.011 0.000 1.400 75 G CA 0.006 44.989 45.100 -0.195 0.000 1.002 75 G HN 0.131 nan 8.290 nan 0.000 0.633 76 D N -0.151 120.236 120.400 -0.022 0.000 2.123 76 D HA -0.083 4.557 4.640 0.000 0.000 0.196 76 D C 2.279 178.571 176.300 -0.013 0.000 0.992 76 D CA 1.577 55.544 54.000 -0.054 0.000 0.833 76 D CB 0.218 40.991 40.800 -0.045 0.000 0.954 76 D HN 0.416 nan 8.370 nan 0.000 0.455 77 Q N 0.465 120.270 119.800 0.009 0.000 2.360 77 Q HA 0.079 4.419 4.340 0.000 0.000 0.202 77 Q C -0.134 175.883 176.000 0.028 0.000 0.915 77 Q CA 0.339 56.154 55.803 0.020 0.000 0.943 77 Q CB 0.594 29.348 28.738 0.027 0.000 1.064 77 Q HN 0.352 nan 8.270 nan 0.000 0.511 78 D N 0.495 120.914 120.400 0.032 0.000 2.332 78 D HA 0.298 4.938 4.640 0.000 0.000 0.252 78 D C 0.470 176.806 176.300 0.059 0.000 1.050 78 D CA -0.585 53.435 54.000 0.034 0.000 0.970 78 D CB 1.586 42.392 40.800 0.011 0.000 1.141 78 D HN -0.047 nan 8.370 nan 0.000 0.485 79 L N 0.643 121.885 121.223 0.031 0.000 2.499 79 L HA 0.256 4.596 4.340 0.000 0.000 0.281 79 L C 0.700 177.571 176.870 0.002 0.000 1.234 79 L CA 0.285 55.135 54.840 0.018 0.000 0.839 79 L CB 0.308 42.353 42.059 -0.023 0.000 1.104 79 L HN 0.460 nan 8.230 nan 0.000 0.500 80 A N 1.013 123.829 122.820 -0.008 0.000 2.486 80 A HA 0.488 4.808 4.320 0.000 0.000 0.277 80 A C 0.338 177.756 177.584 -0.276 0.000 1.282 80 A CA -0.528 51.449 52.037 -0.099 0.000 0.784 80 A CB 0.840 19.942 19.000 0.170 0.000 1.350 80 A HN 0.793 nan 8.150 nan 0.000 0.454 81 H N -1.366 117.593 119.070 -0.185 0.000 2.418 81 H HA 0.311 4.867 4.556 0.000 0.000 0.300 81 H C -0.717 174.259 175.328 -0.588 0.000 1.041 81 H CA 1.074 56.879 56.048 -0.405 0.000 1.364 81 H CB 0.258 29.730 29.762 -0.483 0.000 1.439 81 H HN 0.443 nan 8.280 nan 0.000 0.540 82 F N 0.720 120.730 119.950 0.101 0.000 2.561 82 F HA 0.279 4.806 4.527 0.000 0.000 0.313 82 F C -0.597 175.362 175.800 0.265 0.000 1.126 82 F CA -0.976 57.128 58.000 0.174 0.000 0.918 82 F CB 2.639 41.779 39.000 0.233 0.000 1.199 82 F HN -0.179 nan 8.300 nan 0.000 0.444 83 D N 3.323 124.043 120.400 0.533 0.000 2.336 83 D HA 0.217 4.857 4.640 0.000 0.000 0.248 83 D C -1.135 175.443 176.300 0.465 0.000 1.326 83 D CA -0.200 54.139 54.000 0.564 0.000 0.973 83 D CB 1.031 42.147 40.800 0.526 0.000 1.255 83 D HN 0.407 nan 8.370 nan 0.000 0.558 84 E N 1.084 121.579 120.200 0.492 0.000 2.288 84 E HA 0.479 4.829 4.350 0.000 0.000 0.268 84 E C 0.127 176.971 176.600 0.407 0.000 0.885 84 E CA -0.699 55.944 56.400 0.406 0.000 0.767 84 E CB 1.932 31.852 29.700 0.366 0.000 1.220 84 E HN 0.443 nan 8.360 nan 0.000 0.427 85 T N -2.564 112.167 114.554 0.296 0.000 2.938 85 T HA 0.227 4.577 4.350 0.000 0.000 0.285 85 T C 1.113 175.974 174.700 0.270 0.000 1.028 85 T CA -0.574 61.685 62.100 0.264 0.000 1.005 85 T CB 1.364 70.350 68.868 0.196 0.000 1.157 85 T HN 0.522 nan 8.240 nan 0.000 0.550 86 H N 0.249 119.421 119.070 0.170 0.000 2.319 86 H HA -0.150 4.406 4.556 0.000 0.000 0.297 86 H C 1.914 177.421 175.328 0.299 0.000 1.097 86 H CA 2.657 58.825 56.048 0.200 0.000 1.285 86 H CB -0.035 29.784 29.762 0.095 0.000 1.368 86 H HN 0.934 nan 8.280 nan 0.000 0.495 87 E N -0.239 120.168 120.200 0.344 0.000 2.058 87 E HA -0.158 4.192 4.350 0.000 0.000 0.194 87 E C 2.192 178.920 176.600 0.213 0.000 0.997 87 E CA 2.255 58.803 56.400 0.246 0.000 0.801 87 E CB -0.021 29.766 29.700 0.146 0.000 0.746 87 E HN 0.627 nan 8.360 nan 0.000 0.450 88 T N -1.334 113.335 114.554 0.191 0.000 2.904 88 T HA -0.078 4.272 4.350 0.000 0.000 0.267 88 T C 1.901 176.688 174.700 0.145 0.000 1.059 88 T CA 0.818 63.016 62.100 0.163 0.000 1.137 88 T CB -0.034 68.936 68.868 0.170 0.000 0.879 88 T HN 0.041 nan 8.240 nan 0.000 0.467 89 M N 0.244 119.942 119.600 0.163 0.000 2.175 89 M HA 0.079 4.559 4.480 0.000 0.000 0.264 89 M C 2.150 178.408 176.300 -0.071 0.000 1.063 89 M CA 1.201 56.576 55.300 0.125 0.000 1.119 89 M CB -1.228 31.499 32.600 0.210 0.000 1.377 89 M HN 0.418 nan 8.290 nan 0.000 0.415 90 Y N 1.068 121.235 120.300 -0.223 0.000 2.165 90 Y HA -0.181 4.370 4.550 0.000 0.000 0.286 90 Y C 2.297 177.993 175.900 -0.341 0.000 1.155 90 Y CA 2.021 59.793 58.100 -0.547 0.000 1.164 90 Y CB -0.574 37.805 38.460 -0.135 0.000 0.978 90 Y HN 0.243 nan 8.280 nan 0.000 0.513 91 G N -0.217 108.620 108.800 0.061 0.000 2.408 91 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 91 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 91 G C 1.689 176.542 174.900 -0.078 0.000 1.150 91 G CA 0.673 45.785 45.100 0.020 0.000 0.776 91 G HN 0.349 nan 8.290 nan 0.000 0.542 92 R N -0.192 120.277 120.500 -0.052 0.000 2.081 92 R HA -0.002 4.338 4.340 0.000 0.000 0.235 92 R C 2.439 178.697 176.300 -0.071 0.000 1.131 92 R CA 1.021 57.112 56.100 -0.014 0.000 0.960 92 R CB -0.308 30.042 30.300 0.084 0.000 0.856 92 R HN 0.265 nan 8.270 nan 0.000 0.436 93 I N 0.506 120.935 120.570 -0.235 0.000 2.361 93 I HA -0.223 3.947 4.170 0.000 0.000 0.251 93 I C 2.281 178.170 176.117 -0.379 0.000 1.133 93 I CA 1.338 62.399 61.300 -0.398 0.000 1.413 93 I CB -0.711 36.873 38.000 -0.693 0.000 1.073 93 I HN 0.154 nan 8.210 nan 0.000 0.424 94 R N 1.052 121.323 120.500 -0.381 0.000 2.119 94 R HA -0.148 4.192 4.340 0.000 0.000 0.222 94 R C 2.319 178.498 176.300 -0.201 0.000 1.088 94 R CA 1.058 56.983 56.100 -0.292 0.000 0.984 94 R CB -0.012 30.130 30.300 -0.264 0.000 0.884 94 R HN 0.241 nan 8.270 nan 0.000 0.447 95 K N -0.146 120.150 120.400 -0.173 0.000 2.002 95 K HA -0.118 4.202 4.320 0.000 0.000 0.209 95 K C 1.839 178.331 176.600 -0.179 0.000 1.048 95 K CA 1.630 57.824 56.287 -0.155 0.000 0.930 95 K CB -0.335 32.099 32.500 -0.111 0.000 0.714 95 K HN 0.090 nan 8.250 nan 0.000 0.438 96 V N 1.587 121.378 119.914 -0.204 0.000 2.407 96 V HA -0.178 3.942 4.120 0.000 0.000 0.248 96 V C 1.907 177.876 176.094 -0.208 0.000 1.055 96 V CA 2.465 64.607 62.300 -0.263 0.000 1.049 96 V CB -0.473 31.063 31.823 -0.479 0.000 0.662 96 V HN 0.778 nan 8.190 nan 0.000 0.455 97 T N -2.180 112.265 114.554 -0.182 0.000 3.194 97 T HA 0.080 4.430 4.350 0.000 0.000 0.251 97 T C 0.826 175.473 174.700 -0.088 0.000 1.132 97 T CA 0.703 62.761 62.100 -0.070 0.000 1.028 97 T CB -0.226 68.608 68.868 -0.056 0.000 0.976 97 T HN 0.411 nan 8.240 nan 0.000 0.535 98 S N 0.583 116.201 115.700 -0.136 0.000 2.480 98 S HA 0.269 4.739 4.470 0.000 0.000 0.286 98 S C 0.573 175.056 174.600 -0.196 0.000 1.180 98 S CA -0.735 57.367 58.200 -0.163 0.000 1.075 98 S CB 0.859 63.938 63.200 -0.202 0.000 0.996 98 S HN 0.153 nan 8.310 nan 0.000 0.487 99 D N 2.752 123.053 120.400 -0.165 0.000 2.309 99 D HA -0.085 4.555 4.640 0.000 0.000 0.212 99 D C 1.590 177.662 176.300 -0.380 0.000 0.968 99 D CA 1.241 55.145 54.000 -0.159 0.000 0.882 99 D CB -0.112 40.646 40.800 -0.071 0.000 0.918 99 D HN 0.492 nan 8.370 nan 0.000 0.503 100 V N -2.985 116.582 119.914 -0.578 0.000 3.483 100 V HA 0.426 4.546 4.120 0.000 0.000 0.301 100 V C 1.110 176.346 176.094 -1.429 0.000 1.389 100 V CA -0.123 61.425 62.300 -1.253 0.000 1.101 100 V CB 0.184 31.592 31.823 -0.691 0.000 0.971 100 V HN -0.020 nan 8.190 nan 0.000 0.434 101 G N 0.207 108.546 108.800 -0.768 0.000 2.621 101 G HA2 0.295 4.255 3.960 0.000 0.000 0.306 101 G HA3 0.295 4.255 3.960 0.000 0.000 0.306 101 G C 0.161 174.859 174.900 -0.336 0.000 0.893 101 G CA -0.446 44.354 45.100 -0.499 0.000 1.486 101 G HN 0.631 nan 8.290 nan 0.000 0.477 102 W N 2.182 123.482 121.300 -0.000 0.000 2.467 102 W HA 0.085 4.745 4.660 0.000 0.000 0.275 102 W C 2.354 178.876 176.519 0.005 0.000 1.239 102 W CA 0.353 57.700 57.345 0.004 0.000 1.266 102 W CB 0.160 29.623 29.460 0.004 0.000 1.112 102 W HN 0.571 nan 8.180 nan 0.000 0.576 103 A N 0.531 123.454 122.820 0.171 0.000 1.978 103 A HA -0.146 4.174 4.320 0.000 0.000 0.220 103 A C 1.485 179.116 177.584 0.077 0.000 1.170 103 A CA 1.409 53.509 52.037 0.105 0.000 0.636 103 A CB -0.268 18.767 19.000 0.058 0.000 0.810 103 A HN 0.156 nan 8.150 nan 0.000 0.448 104 E N -0.456 119.776 120.200 0.053 0.000 3.157 104 E HA 0.180 4.530 4.350 0.000 0.000 0.203 104 E C -1.177 175.458 176.600 0.059 0.000 0.982 104 E CA -0.145 56.286 56.400 0.051 0.000 1.217 104 E CB -0.004 29.711 29.700 0.025 0.000 1.123 104 E HN 0.416 nan 8.360 nan 0.000 0.457 105 N N 1.502 120.261 118.700 0.098 0.000 2.621 105 N HA 0.239 4.979 4.740 0.000 0.000 0.271 105 N C -2.933 172.686 175.510 0.182 0.000 1.181 105 N CA -1.418 51.704 53.050 0.121 0.000 0.805 105 N CB 1.348 39.887 38.487 0.086 0.000 1.351 105 N HN -0.190 nan 8.380 nan 0.000 0.539 106 P HA 0.204 nan 4.420 nan 0.000 0.266 106 P C -2.508 174.840 177.300 0.081 0.000 1.195 106 P CA -0.639 62.514 63.100 0.088 0.000 0.768 106 P CB 0.194 31.936 31.700 0.069 0.000 0.838 107 P HA 0.059 nan 4.420 nan 0.000 0.272 107 P C -0.311 177.028 177.300 0.066 0.000 1.240 107 P CA -0.036 63.112 63.100 0.079 0.000 0.791 107 P CB 0.633 32.386 31.700 0.088 0.000 0.978 108 S N 0.528 116.271 115.700 0.071 0.000 2.645 108 S HA 0.329 4.800 4.470 0.000 0.000 0.266 108 S C 0.348 174.974 174.600 0.044 0.000 1.258 108 S CA -0.558 57.676 58.200 0.056 0.000 0.990 108 S CB 0.220 63.455 63.200 0.058 0.000 0.967 108 S HN 0.302 nan 8.310 nan 0.000 0.556 109 R N 1.510 122.035 120.500 0.042 0.000 2.320 109 R HA 0.381 4.721 4.340 0.000 0.000 0.319 109 R C -0.496 175.841 176.300 0.061 0.000 0.969 109 R CA -0.375 55.745 56.100 0.033 0.000 0.857 109 R CB 1.294 31.619 30.300 0.042 0.000 1.160 109 R HN 0.717 nan 8.270 nan 0.000 0.491 110 T N -0.333 114.241 114.554 0.034 0.000 2.918 110 T HA 0.631 4.981 4.350 0.000 0.000 0.286 110 T C -0.286 174.444 174.700 0.051 0.000 1.026 110 T CA -1.041 61.090 62.100 0.051 0.000 1.031 110 T CB 2.158 71.051 68.868 0.042 0.000 1.046 110 T HN 0.294 nan 8.240 nan 0.000 0.479 111 R N 0.308 120.846 120.500 0.064 0.000 2.532 111 R HA 0.463 4.803 4.340 0.000 0.000 0.297 111 R C -1.802 174.506 176.300 0.013 0.000 0.984 111 R CA -0.657 55.475 56.100 0.053 0.000 0.884 111 R CB 0.705 31.007 30.300 0.004 0.000 1.182 111 R HN 0.871 nan 8.270 nan 0.000 0.442 112 H N 3.713 122.790 119.070 0.012 0.000 2.700 112 H HA 0.320 4.876 4.556 0.000 0.000 0.269 112 H C -0.730 174.639 175.328 0.067 0.000 1.222 112 H CA -0.508 55.565 56.048 0.042 0.000 1.254 112 H CB 0.686 30.436 29.762 -0.020 0.000 1.413 112 H HN 0.291 nan 8.280 nan 0.000 0.507 113 L N 4.468 125.785 121.223 0.157 0.000 2.315 113 L HA 0.243 4.583 4.340 0.000 0.000 0.283 113 L C -0.738 176.225 176.870 0.156 0.000 1.089 113 L CA -0.210 54.697 54.840 0.111 0.000 0.833 113 L CB 0.196 42.292 42.059 0.061 0.000 1.170 113 L HN 0.313 nan 8.230 nan 0.000 0.442 114 V N 4.719 124.721 119.914 0.147 0.000 2.435 114 V HA 0.734 4.854 4.120 0.000 0.000 0.290 114 V C 0.107 176.296 176.094 0.160 0.000 1.030 114 V CA -0.268 62.136 62.300 0.174 0.000 0.881 114 V CB 1.229 33.192 31.823 0.232 0.000 0.983 114 V HN 0.855 nan 8.190 nan 0.000 0.445 115 S N 2.757 118.515 115.700 0.098 0.000 2.752 115 S HA 0.528 4.998 4.470 0.000 0.000 0.284 115 S C -0.667 173.942 174.600 0.016 0.000 1.189 115 S CA -0.540 57.704 58.200 0.074 0.000 0.835 115 S CB 1.234 64.462 63.200 0.047 0.000 1.192 115 S HN 0.921 nan 8.310 nan 0.000 0.506 116 N N -0.069 118.633 118.700 0.003 0.000 2.738 116 N HA -0.124 4.617 4.740 0.000 0.000 0.249 116 N C -0.747 174.728 175.510 -0.059 0.000 1.047 116 N CA 0.868 53.898 53.050 -0.032 0.000 0.707 116 N CB -1.902 36.560 38.487 -0.042 0.000 0.937 116 N HN 0.371 nan 8.380 nan 0.000 0.545 117 V N 0.944 120.833 119.914 -0.040 0.000 2.427 117 V HA 0.289 4.409 4.120 0.000 0.000 0.268 117 V C 1.003 177.066 176.094 -0.052 0.000 1.046 117 V CA -0.224 62.041 62.300 -0.058 0.000 0.970 117 V CB 0.599 32.415 31.823 -0.011 0.000 1.001 117 V HN 0.196 nan 8.190 nan 0.000 0.476 118 I N 5.717 126.235 120.570 -0.088 0.000 2.355 118 I HA 0.384 4.554 4.170 0.000 0.000 0.288 118 I C -0.303 175.836 176.117 0.037 0.000 0.999 118 I CA -0.591 60.698 61.300 -0.018 0.000 1.163 118 I CB 1.744 39.757 38.000 0.021 0.000 1.316 118 I HN 0.270 nan 8.210 nan 0.000 0.454 119 V N 6.696 126.661 119.914 0.085 0.000 2.439 119 V HA 0.386 4.506 4.120 0.000 0.000 0.282 119 V C 0.046 176.270 176.094 0.217 0.000 1.039 119 V CA -0.549 61.805 62.300 0.090 0.000 0.913 119 V CB 1.570 33.366 31.823 -0.044 0.000 0.983 119 V HN 0.637 nan 8.190 nan 0.000 0.460 120 K N 3.653 124.234 120.400 0.301 0.000 2.471 120 K HA 0.439 4.759 4.320 0.000 0.000 0.252 120 K C -0.295 176.509 176.600 0.341 0.000 0.938 120 K CA -0.608 55.870 56.287 0.320 0.000 0.796 120 K CB 1.814 34.531 32.500 0.361 0.000 1.161 120 K HN 0.775 nan 8.250 nan 0.000 0.425 121 E N 1.426 121.800 120.200 0.290 0.000 2.418 121 E HA -0.011 4.339 4.350 0.000 0.000 0.261 121 E C 0.254 176.905 176.600 0.086 0.000 1.070 121 E CA 0.346 56.877 56.400 0.218 0.000 0.931 121 E CB 0.828 30.620 29.700 0.153 0.000 0.954 121 E HN 0.691 nan 8.360 nan 0.000 0.439 122 T N -2.144 112.392 114.554 -0.030 0.000 2.844 122 T HA 0.520 4.870 4.350 0.000 0.000 0.274 122 T C 0.717 175.386 174.700 -0.051 0.000 0.991 122 T CA -0.354 61.725 62.100 -0.036 0.000 0.983 122 T CB 1.275 70.108 68.868 -0.058 0.000 1.310 122 T HN 0.379 nan 8.240 nan 0.000 0.596 123 A N 0.022 122.817 122.820 -0.043 0.000 2.238 123 A HA 0.372 4.693 4.320 0.000 0.000 0.208 123 A C 0.835 178.384 177.584 -0.058 0.000 1.177 123 A CA 0.014 52.026 52.037 -0.041 0.000 0.804 123 A CB -0.763 18.221 19.000 -0.028 0.000 0.823 123 A HN 0.773 nan 8.150 nan 0.000 0.482 124 T N 2.237 116.738 114.554 -0.089 0.000 2.815 124 T HA 0.476 4.826 4.350 0.000 0.000 0.289 124 T C -2.975 171.621 174.700 -0.173 0.000 1.000 124 T CA -1.234 60.803 62.100 -0.106 0.000 0.958 124 T CB 1.703 70.513 68.868 -0.096 0.000 0.944 124 T HN -0.026 nan 8.240 nan 0.000 0.442 125 P HA 0.186 nan 4.420 nan 0.000 0.266 125 P C 0.103 177.260 177.300 -0.237 0.000 1.195 125 P CA 0.295 63.294 63.100 -0.169 0.000 0.768 125 P CB 0.256 31.905 31.700 -0.084 0.000 0.838 126 D N -1.066 119.126 120.400 -0.346 0.000 3.059 126 D HA -0.132 4.508 4.640 0.000 0.000 0.220 126 D C -0.505 175.537 176.300 -0.431 0.000 1.169 126 D CA 1.478 55.306 54.000 -0.286 0.000 0.902 126 D CB -2.026 38.742 40.800 -0.052 0.000 1.116 126 D HN 0.331 nan 8.370 nan 0.000 0.417 127 T N 0.283 114.411 114.554 -0.710 0.000 2.812 127 T HA 0.631 4.981 4.350 0.000 0.000 0.282 127 T C -0.218 174.083 174.700 -0.665 0.000 0.990 127 T CA -0.465 61.362 62.100 -0.455 0.000 0.960 127 T CB 0.962 69.703 68.868 -0.210 0.000 0.948 127 T HN -0.087 nan 8.240 nan 0.000 0.438 128 F N 1.143 121.108 119.950 0.024 0.000 2.563 128 F HA 0.481 5.008 4.527 0.000 0.000 0.316 128 F C 0.542 176.366 175.800 0.040 0.000 1.076 128 F CA -1.152 56.862 58.000 0.024 0.000 0.921 128 F CB 1.703 40.691 39.000 -0.019 0.000 1.209 128 F HN 0.402 nan 8.300 nan 0.000 0.462 129 E N 2.149 122.516 120.200 0.278 0.000 2.115 129 E HA 0.549 4.900 4.350 0.000 0.000 0.282 129 E C -1.605 175.171 176.600 0.293 0.000 0.987 129 E CA -0.431 56.131 56.400 0.270 0.000 0.797 129 E CB 1.238 31.115 29.700 0.295 0.000 1.086 129 E HN 0.455 nan 8.360 nan 0.000 0.397 130 V N 4.615 124.637 119.914 0.179 0.000 2.487 130 V HA 0.293 4.413 4.120 0.000 0.000 0.298 130 V C -0.276 175.741 176.094 -0.128 0.000 1.028 130 V CA -1.023 61.315 62.300 0.063 0.000 0.860 130 V CB 1.659 33.562 31.823 0.133 0.000 0.991 130 V HN 0.630 nan 8.190 nan 0.000 0.427 131 N N 2.753 121.170 118.700 -0.471 0.000 2.399 131 N HA 0.762 5.502 4.740 0.000 0.000 0.295 131 N C -0.628 174.677 175.510 -0.342 0.000 1.048 131 N CA -0.083 52.596 53.050 -0.617 0.000 0.886 131 N CB 1.832 39.452 38.487 -1.445 0.000 1.185 131 N HN 0.935 nan 8.380 nan 0.000 0.487 132 S N 1.191 116.745 115.700 -0.244 0.000 2.588 132 S HA 0.862 5.332 4.470 0.000 0.000 0.269 132 S C -1.284 173.270 174.600 -0.078 0.000 1.157 132 S CA -0.981 57.107 58.200 -0.185 0.000 0.824 132 S CB 0.915 63.919 63.200 -0.326 0.000 1.126 132 S HN 0.674 nan 8.310 nan 0.000 0.464 133 A N 0.971 123.773 122.820 -0.031 0.000 2.299 133 A HA 0.985 5.305 4.320 0.000 0.000 0.332 133 A C -0.692 176.973 177.584 0.134 0.000 1.131 133 A CA -0.936 51.111 52.037 0.017 0.000 0.844 133 A CB 0.580 19.553 19.000 -0.045 0.000 1.251 133 A HN 1.750 nan 8.150 nan 0.000 0.486 134 F N -1.074 118.878 119.950 0.004 0.000 2.631 134 F HA 0.809 5.336 4.527 0.000 0.000 0.308 134 F C -1.335 174.502 175.800 0.061 0.000 1.097 134 F CA -1.178 56.847 58.000 0.041 0.000 0.952 134 F CB 1.261 40.311 39.000 0.082 0.000 1.307 134 F HN 0.380 nan 8.300 nan 0.000 0.450 135 I N 3.544 124.213 120.570 0.166 0.000 2.406 135 I HA 0.400 4.570 4.170 0.000 0.000 0.290 135 I C -1.271 175.028 176.117 0.303 0.000 0.999 135 I CA -0.885 60.496 61.300 0.136 0.000 1.124 135 I CB 2.080 40.117 38.000 0.061 0.000 1.289 135 I HN 0.684 nan 8.210 nan 0.000 0.441 136 L N 7.488 128.941 121.223 0.384 0.000 2.280 136 L HA 0.393 4.733 4.340 0.000 0.000 0.287 136 L C -1.356 175.637 176.870 0.206 0.000 1.023 136 L CA -0.633 54.312 54.840 0.175 0.000 0.819 136 L CB 1.036 43.150 42.059 0.092 0.000 1.212 136 L HN 0.534 nan 8.230 nan 0.000 0.420 137 Y N 6.074 126.367 120.300 -0.012 0.000 2.385 137 Y HA 0.395 4.945 4.550 0.000 0.000 0.341 137 Y C -0.367 175.524 175.900 -0.015 0.000 0.965 137 Y CA -0.543 57.547 58.100 -0.016 0.000 1.180 137 Y CB 0.451 38.892 38.460 -0.032 0.000 1.139 137 Y HN 0.505 nan 8.280 nan 0.000 0.502 138 R N 6.559 126.967 120.500 -0.154 0.000 2.295 138 R HA 0.267 4.607 4.340 0.000 0.000 0.324 138 R C -1.446 174.743 176.300 -0.185 0.000 0.968 138 R CA -0.306 55.761 56.100 -0.055 0.000 0.837 138 R CB 0.975 31.332 30.300 0.095 0.000 1.133 138 R HN 0.904 nan 8.270 nan 0.000 0.450 139 N N 3.678 122.361 118.700 -0.028 0.000 2.342 139 N HA 0.298 5.038 4.740 0.000 0.000 0.293 139 N C -1.322 174.197 175.510 0.016 0.000 1.026 139 N CA -0.451 52.592 53.050 -0.012 0.000 0.857 139 N CB 1.857 40.420 38.487 0.126 0.000 1.256 139 N HN 0.546 nan 8.380 nan 0.000 0.484 140 R N 4.718 125.219 120.500 0.002 0.000 2.628 140 R HA 0.433 4.773 4.340 0.000 0.000 0.288 140 R C 0.514 176.824 176.300 0.017 0.000 0.980 140 R CA -0.300 55.811 56.100 0.018 0.000 0.891 140 R CB 0.980 31.292 30.300 0.020 0.000 1.188 140 R HN 0.746 nan 8.270 nan 0.000 0.450 141 L N 0.926 122.164 121.223 0.026 0.000 5.712 141 L HA -0.479 3.861 4.340 0.000 0.000 0.053 141 L C 1.241 178.122 176.870 0.017 0.000 2.787 141 L CA 1.842 56.696 54.840 0.023 0.000 1.527 141 L CB -0.990 41.082 42.059 0.021 0.000 2.908 141 L HN 0.806 nan 8.230 nan 0.000 0.994 142 E N -0.564 119.643 120.200 0.011 0.000 2.038 142 E HA 0.018 4.368 4.350 0.000 0.000 0.190 142 E C 1.516 178.120 176.600 0.007 0.000 0.967 142 E CA 0.923 57.329 56.400 0.009 0.000 0.816 142 E CB 0.153 29.855 29.700 0.004 0.000 0.784 142 E HN 0.352 nan 8.360 nan 0.000 0.456 143 R N 0.399 120.898 120.500 -0.000 0.000 2.531 143 R HA 0.165 4.505 4.340 0.000 0.000 0.316 143 R C 0.033 176.321 176.300 -0.020 0.000 0.955 143 R CA -0.040 56.057 56.100 -0.006 0.000 1.120 143 R CB 0.788 31.083 30.300 -0.008 0.000 1.361 143 R HN 0.185 nan 8.270 nan 0.000 0.534 144 Q N 1.433 121.219 119.800 -0.023 0.000 2.267 144 Q HA 0.342 4.682 4.340 0.000 0.000 0.255 144 Q C -1.106 174.844 176.000 -0.084 0.000 0.923 144 Q CA -0.047 55.728 55.803 -0.046 0.000 0.925 144 Q CB 1.292 30.011 28.738 -0.031 0.000 1.195 144 Q HN -0.173 nan 8.270 nan 0.000 0.417 145 V N 4.273 124.104 119.914 -0.138 0.000 2.686 145 V HA 0.413 4.533 4.120 0.000 0.000 0.306 145 V C -1.155 174.753 176.094 -0.310 0.000 1.065 145 V CA -0.858 61.282 62.300 -0.266 0.000 0.894 145 V CB 2.196 33.847 31.823 -0.286 0.000 1.004 145 V HN 0.870 nan 8.190 nan 0.000 0.424 146 D N 4.802 124.960 120.400 -0.403 0.000 2.696 146 D HA 0.560 5.200 4.640 0.000 0.000 0.251 146 D C -0.853 175.035 176.300 -0.686 0.000 1.188 146 D CA -0.148 53.546 54.000 -0.510 0.000 0.876 146 D CB 2.990 43.556 40.800 -0.390 0.000 1.334 146 D HN 0.332 nan 8.370 nan 0.000 0.540 147 I N 2.188 122.337 120.570 -0.701 0.000 2.378 147 I HA 0.359 4.530 4.170 0.000 0.000 0.291 147 I C -0.609 175.160 176.117 -0.580 0.000 0.992 147 I CA -0.635 60.370 61.300 -0.491 0.000 1.154 147 I CB 0.821 38.666 38.000 -0.258 0.000 1.315 147 I HN 0.118 nan 8.210 nan 0.000 0.448 148 F N 4.677 124.646 119.950 0.032 0.000 2.508 148 F HA 0.824 5.351 4.527 0.000 0.000 0.325 148 F C 0.314 176.120 175.800 0.010 0.000 1.090 148 F CA -0.656 57.411 58.000 0.112 0.000 0.945 148 F CB 1.886 41.106 39.000 0.368 0.000 1.156 148 F HN 0.413 nan 8.300 nan 0.000 0.463 149 A N 1.347 124.171 122.820 0.006 0.000 2.498 149 A HA 0.991 5.311 4.320 0.000 0.000 0.298 149 A C -0.352 176.879 177.584 -0.588 0.000 1.075 149 A CA -0.154 51.657 52.037 -0.376 0.000 0.714 149 A CB 1.750 20.630 19.000 -0.202 0.000 1.299 149 A HN 1.332 nan 8.150 nan 0.000 0.407 150 G N -0.022 108.216 108.800 -0.936 0.000 2.345 150 G HA2 0.514 4.474 3.960 0.000 0.000 0.285 150 G HA3 0.514 4.474 3.960 0.000 0.000 0.285 150 G C -1.418 173.230 174.900 -0.421 0.000 1.297 150 G CA -0.039 44.716 45.100 -0.574 0.000 0.875 150 G HN 1.327 nan 8.290 nan 0.000 0.506 151 E N -0.789 119.400 120.200 -0.019 0.000 2.312 151 E HA 0.782 5.132 4.350 0.000 0.000 0.267 151 E C -0.894 175.801 176.600 0.159 0.000 0.894 151 E CA -1.129 55.322 56.400 0.086 0.000 0.773 151 E CB 2.451 32.134 29.700 -0.027 0.000 1.241 151 E HN 0.501 nan 8.360 nan 0.000 0.432 152 R N 1.408 121.962 120.500 0.090 0.000 2.437 152 R HA 0.429 4.769 4.340 0.000 0.000 0.310 152 R C -0.555 175.711 176.300 -0.056 0.000 0.955 152 R CA -0.828 55.273 56.100 0.002 0.000 0.851 152 R CB 1.947 32.244 30.300 -0.004 0.000 1.161 152 R HN 0.406 nan 8.270 nan 0.000 0.446 153 R N 2.154 122.618 120.500 -0.061 0.000 2.272 153 R HA 0.244 4.584 4.340 0.000 0.000 0.323 153 R C -1.019 175.316 176.300 0.058 0.000 1.002 153 R CA -0.587 55.505 56.100 -0.013 0.000 0.900 153 R CB 0.891 31.188 30.300 -0.005 0.000 1.151 153 R HN 0.480 nan 8.270 nan 0.000 0.507 154 D N 1.437 121.900 120.400 0.105 0.000 2.299 154 D HA 0.322 4.962 4.640 0.000 0.000 0.243 154 D C -0.443 175.944 176.300 0.144 0.000 0.982 154 D CA -0.600 53.488 54.000 0.147 0.000 0.924 154 D CB 2.422 43.361 40.800 0.231 0.000 1.238 154 D HN 0.025 nan 8.370 nan 0.000 0.484 155 V N 1.847 121.837 119.914 0.127 0.000 2.384 155 V HA 0.415 4.535 4.120 0.000 0.000 0.287 155 V C -0.064 176.070 176.094 0.066 0.000 1.020 155 V CA -0.690 61.672 62.300 0.104 0.000 0.850 155 V CB 0.996 32.876 31.823 0.094 0.000 0.987 155 V HN 0.285 nan 8.190 nan 0.000 0.436 156 L N 5.513 126.761 121.223 0.042 0.000 2.346 156 L HA 0.708 5.048 4.340 0.000 0.000 0.274 156 L C -0.054 176.866 176.870 0.083 0.000 1.007 156 L CA -0.773 54.048 54.840 -0.033 0.000 0.818 156 L CB 2.107 43.982 42.059 -0.306 0.000 1.284 156 L HN 0.530 nan 8.230 nan 0.000 0.424 157 R N 1.773 122.329 120.500 0.094 0.000 2.562 157 R HA 0.517 4.857 4.340 0.000 0.000 0.298 157 R C -0.676 175.735 176.300 0.185 0.000 0.961 157 R CA -1.073 55.097 56.100 0.118 0.000 0.881 157 R CB 2.286 32.596 30.300 0.016 0.000 1.159 157 R HN 0.513 nan 8.270 nan 0.000 0.450 158 R N 0.916 121.496 120.500 0.134 0.000 2.640 158 R HA 0.216 4.556 4.340 0.000 0.000 0.270 158 R C -0.459 175.730 176.300 -0.186 0.000 1.024 158 R CA 0.556 56.536 56.100 -0.200 0.000 1.085 158 R CB 0.625 30.835 30.300 -0.151 0.000 0.963 158 R HN 0.692 nan 8.270 nan 0.000 0.426 159 A N 1.691 124.345 122.820 -0.276 0.000 2.556 159 A HA 0.240 4.560 4.320 0.000 0.000 0.294 159 A C -1.066 176.423 177.584 -0.159 0.000 1.091 159 A CA -0.710 51.231 52.037 -0.160 0.000 0.704 159 A CB 1.712 20.650 19.000 -0.103 0.000 1.300 159 A HN 0.641 nan 8.150 nan 0.000 0.406 160 D N 0.925 121.263 120.400 -0.102 0.000 3.060 160 D HA 0.189 4.829 4.640 0.000 0.000 0.245 160 D C 0.128 176.393 176.300 -0.058 0.000 1.274 160 D CA 0.082 54.033 54.000 -0.082 0.000 0.864 160 D CB -0.435 40.327 40.800 -0.063 0.000 1.073 160 D HN 0.590 nan 8.370 nan 0.000 0.473 161 N N -1.564 117.104 118.700 -0.054 0.000 2.725 161 N HA 0.170 4.910 4.740 0.000 0.000 0.312 161 N C 0.899 176.406 175.510 -0.006 0.000 1.295 161 N CA -0.596 52.441 53.050 -0.021 0.000 0.914 161 N CB 0.205 38.690 38.487 -0.004 0.000 1.177 161 N HN -0.214 nan 8.380 nan 0.000 0.601 162 N N -0.852 117.857 118.700 0.016 0.000 2.289 162 N HA -0.073 4.667 4.740 0.000 0.000 0.184 162 N C 0.743 176.284 175.510 0.052 0.000 1.016 162 N CA 1.019 54.083 53.050 0.023 0.000 0.872 162 N CB -0.007 38.493 38.487 0.021 0.000 0.973 162 N HN 0.348 nan 8.380 nan 0.000 0.433 163 L N -0.855 120.430 121.223 0.105 0.000 2.515 163 L HA 0.263 4.603 4.340 0.000 0.000 0.223 163 L C 1.674 178.715 176.870 0.284 0.000 1.079 163 L CA 0.624 55.594 54.840 0.216 0.000 0.857 163 L CB 0.149 42.384 42.059 0.293 0.000 1.050 163 L HN 0.280 nan 8.230 nan 0.000 0.476 164 G N -1.504 107.341 108.800 0.075 0.000 2.213 164 G HA2 -0.248 3.712 3.960 0.000 0.000 0.226 164 G HA3 -0.248 3.712 3.960 0.000 0.000 0.226 164 G C 0.217 174.708 174.900 -0.682 0.000 0.992 164 G CA -0.169 44.782 45.100 -0.249 0.000 0.632 164 G HN 0.134 nan 8.290 nan 0.000 0.511 165 F N 0.789 120.660 119.950 -0.132 0.000 2.643 165 F HA 0.716 5.244 4.527 0.000 0.000 0.314 165 F C 0.368 176.029 175.800 -0.232 0.000 1.096 165 F CA -0.283 57.492 58.000 -0.375 0.000 0.953 165 F CB 2.091 40.492 39.000 -0.997 0.000 1.345 165 F HN 0.310 nan 8.300 nan 0.000 0.468 166 S N 0.400 116.087 115.700 -0.021 0.000 2.600 166 S HA 0.827 5.297 4.470 0.000 0.000 0.300 166 S C -1.042 173.543 174.600 -0.025 0.000 1.087 166 S CA -0.816 57.381 58.200 -0.006 0.000 0.965 166 S CB 1.835 65.019 63.200 -0.027 0.000 1.089 166 S HN 0.467 nan 8.310 nan 0.000 0.496 167 I N 2.039 122.616 120.570 0.012 0.000 2.307 167 I HA 0.433 4.603 4.170 0.000 0.000 0.289 167 I C 1.111 177.254 176.117 0.043 0.000 1.021 167 I CA -0.710 60.618 61.300 0.047 0.000 1.224 167 I CB 1.167 39.237 38.000 0.116 0.000 1.376 167 I HN 0.917 nan 8.210 nan 0.000 0.470 168 A N 6.471 129.323 122.820 0.053 0.000 1.903 168 A HA 0.178 4.498 4.320 0.000 0.000 0.213 168 A C 0.970 178.620 177.584 0.110 0.000 1.185 168 A CA 1.047 53.122 52.037 0.064 0.000 0.628 168 A CB 0.230 19.258 19.000 0.047 0.000 0.830 168 A HN 0.634 nan 8.150 nan 0.000 0.446 169 K N -1.341 119.136 120.400 0.127 0.000 2.508 169 K HA 0.559 4.879 4.320 0.000 0.000 0.260 169 K C -1.288 175.400 176.600 0.147 0.000 0.949 169 K CA -0.684 55.698 56.287 0.158 0.000 0.834 169 K CB 2.620 35.216 32.500 0.160 0.000 1.365 169 K HN 0.252 nan 8.250 nan 0.000 0.437 170 R N 1.121 121.690 120.500 0.115 0.000 2.515 170 R HA 0.313 4.653 4.340 0.000 0.000 0.291 170 R C -1.582 174.656 176.300 -0.104 0.000 1.046 170 R CA -0.262 55.852 56.100 0.022 0.000 0.914 170 R CB 1.720 32.038 30.300 0.030 0.000 1.191 170 R HN 0.561 nan 8.270 nan 0.000 0.435 171 T N 5.896 120.397 114.554 -0.088 0.000 2.786 171 T HA 0.462 4.812 4.350 0.000 0.000 0.283 171 T C -0.292 174.252 174.700 -0.259 0.000 0.992 171 T CA -0.492 61.514 62.100 -0.156 0.000 0.954 171 T CB 0.814 69.634 68.868 -0.080 0.000 0.934 171 T HN 0.390 nan 8.240 nan 0.000 0.440 172 I N 3.449 123.813 120.570 -0.343 0.000 2.354 172 I HA 0.354 4.524 4.170 0.000 0.000 0.292 172 I C -0.235 175.713 176.117 -0.282 0.000 0.989 172 I CA -0.568 60.562 61.300 -0.283 0.000 1.188 172 I CB 1.156 38.923 38.000 -0.387 0.000 1.342 172 I HN 0.417 nan 8.210 nan 0.000 0.457 173 L N 6.838 127.951 121.223 -0.183 0.000 2.272 173 L HA 0.410 4.750 4.340 0.000 0.000 0.284 173 L C -0.537 176.335 176.870 0.003 0.000 1.045 173 L CA -0.623 54.149 54.840 -0.113 0.000 0.842 173 L CB 0.815 42.770 42.059 -0.174 0.000 1.224 173 L HN 0.436 nan 8.230 nan 0.000 0.430 174 L N 3.313 124.535 121.223 -0.001 0.000 2.305 174 L HA 0.234 4.574 4.340 0.000 0.000 0.281 174 L C 0.365 177.250 176.870 0.026 0.000 1.085 174 L CA 0.225 55.067 54.840 0.005 0.000 0.813 174 L CB 0.768 42.779 42.059 -0.080 0.000 1.157 174 L HN 0.386 nan 8.230 nan 0.000 0.436 175 D N 6.148 126.551 120.400 0.005 0.000 2.600 175 D HA 0.417 5.057 4.640 0.000 0.000 0.226 175 D C -0.371 175.932 176.300 0.005 0.000 1.119 175 D CA 0.387 54.385 54.000 -0.002 0.000 1.051 175 D CB 0.273 41.051 40.800 -0.038 0.000 1.106 175 D HN 0.614 nan 8.370 nan 0.000 0.491 176 A N 0.268 123.094 122.820 0.010 0.000 2.608 176 A HA 0.519 4.839 4.320 0.000 0.000 0.292 176 A C 0.542 178.133 177.584 0.012 0.000 1.066 176 A CA -0.488 51.553 52.037 0.008 0.000 0.676 176 A CB 1.226 20.236 19.000 0.016 0.000 1.277 176 A HN 0.214 nan 8.150 nan 0.000 0.413 177 S N -0.223 115.483 115.700 0.010 0.000 2.860 177 S HA 0.252 4.722 4.470 0.000 0.000 0.181 177 S C 0.656 175.282 174.600 0.044 0.000 0.763 177 S CA 0.908 59.121 58.200 0.022 0.000 0.829 177 S CB -0.593 62.607 63.200 0.000 0.000 0.793 177 S HN 0.869 nan 8.310 nan 0.000 0.614 178 T N 4.162 118.731 114.554 0.024 0.000 2.799 178 T HA 0.420 4.770 4.350 0.000 0.000 0.296 178 T C -0.585 174.126 174.700 0.018 0.000 0.947 178 T CA -0.213 61.903 62.100 0.026 0.000 1.141 178 T CB 0.078 68.952 68.868 0.011 0.000 0.891 178 T HN 0.112 nan 8.240 nan 0.000 0.533 179 L N 4.549 125.787 121.223 0.026 0.000 2.360 179 L HA 0.213 4.553 4.340 0.000 0.000 0.276 179 L C 1.399 178.276 176.870 0.013 0.000 1.121 179 L CA 0.194 55.044 54.840 0.018 0.000 0.845 179 L CB 0.355 42.416 42.059 0.003 0.000 1.143 179 L HN 0.682 nan 8.230 nan 0.000 0.452 180 L N 0.841 122.057 121.223 -0.011 0.000 2.313 180 L HA 0.006 4.346 4.340 0.000 0.000 0.214 180 L C 1.276 178.122 176.870 -0.041 0.000 1.119 180 L CA 0.382 55.195 54.840 -0.045 0.000 0.809 180 L CB -0.185 41.818 42.059 -0.094 0.000 0.933 180 L HN 0.656 nan 8.230 nan 0.000 0.449 181 S N 0.707 116.407 115.700 -0.000 0.000 2.584 181 S HA 0.042 4.513 4.470 0.000 0.000 0.273 181 S C 1.376 176.009 174.600 0.056 0.000 1.311 181 S CA -0.679 57.548 58.200 0.045 0.000 1.034 181 S CB 0.765 64.092 63.200 0.212 0.000 0.939 181 S HN 0.383 nan 8.310 nan 0.000 0.513 182 N N 2.685 121.411 118.700 0.043 0.000 2.309 182 N HA -0.094 4.646 4.740 0.000 0.000 0.182 182 N C 0.121 175.658 175.510 0.045 0.000 1.018 182 N CA 0.886 53.958 53.050 0.036 0.000 0.876 182 N CB -0.745 37.758 38.487 0.026 0.000 0.972 182 N HN 0.731 nan 8.380 nan 0.000 0.434 183 N N -0.782 117.958 118.700 0.068 0.000 2.853 183 N HA 0.315 5.055 4.740 0.000 0.000 0.258 183 N C -1.561 173.990 175.510 0.069 0.000 1.444 183 N CA -0.883 52.199 53.050 0.053 0.000 0.837 183 N CB 0.708 39.220 38.487 0.042 0.000 1.489 183 N HN -0.018 nan 8.380 nan 0.000 0.529 184 L N 1.016 122.253 121.223 0.023 0.000 2.825 184 L HA 0.373 4.713 4.340 0.000 0.000 0.236 184 L C 0.679 177.588 176.870 0.064 0.000 1.301 184 L CA -0.393 54.473 54.840 0.044 0.000 0.977 184 L CB 0.635 42.707 42.059 0.023 0.000 1.300 184 L HN 0.779 nan 8.230 nan 0.000 0.486 185 S N -0.591 115.110 115.700 0.002 0.000 2.650 185 S HA 0.118 4.588 4.470 0.000 0.000 0.219 185 S C 0.730 175.255 174.600 -0.125 0.000 0.960 185 S CA -0.328 57.840 58.200 -0.053 0.000 0.925 185 S CB -0.064 63.131 63.200 -0.009 0.000 0.775 185 S HN 0.487 nan 8.310 nan 0.000 0.525 186 M N -0.151 119.354 119.600 -0.158 0.000 2.654 186 M HA 0.688 5.168 4.480 0.000 0.000 0.310 186 M C -1.281 174.781 176.300 -0.397 0.000 1.211 186 M CA -1.102 54.074 55.300 -0.206 0.000 0.947 186 M CB -0.092 32.351 32.600 -0.262 0.000 1.647 186 M HN -0.024 nan 8.290 nan 0.000 0.481 187 F N 0.474 120.229 119.950 -0.325 0.000 2.450 187 F HA 0.757 5.284 4.527 0.000 0.000 0.328 187 F C -0.535 175.054 175.800 -0.352 0.000 1.068 187 F CA -0.171 57.633 58.000 -0.326 0.000 1.007 187 F CB 1.409 40.010 39.000 -0.666 0.000 1.251 187 F HN 0.477 nan 8.300 nan 0.000 0.492 188 F N 0.000 120.057 119.950 0.178 0.000 2.286 188 F HA 0.000 4.527 4.527 0.000 0.000 0.279 188 F CA 0.000 58.018 58.000 0.030 0.000 1.383 188 F CB 0.000 38.895 39.000 -0.176 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574