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 2dcb_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPESFDAREQ WPNcPTIKEI RDQGScGSCW AFGAVEAISD RIcIHSNXXV DATA SEQUENCE NVEVSAEDML TccGGEcGDG cNGGFPSGAW NFWTKKGLVS GGLYNSHVGc DATA SEQUENCE RPYSIPPcEH HVNGSRPPcT GEGDTPKcSK TcEPGYSPSY KEDKHFGcSS DATA SEQUENCE YSVANNEKEI MAEIYKNGPV EGAFSVYSDF LLYKSGVYQH VSGEIMGGHA DATA SEQUENCE IRILGWGVEN GTPYWLVGNS WNTDWGDNGF FKILRGQDHC GIESEIVAGM DATA SEQUENCE PcT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.869 176.870 -0.002 0.000 1.165 1 L CA 0.000 54.720 54.840 -0.199 0.000 0.813 1 L CB 0.000 41.927 42.059 -0.220 0.000 0.961 2 P HA 0.196 nan 4.420 nan 0.000 0.272 2 P C 0.258 177.743 177.300 0.309 0.000 1.230 2 P CA -0.352 62.868 63.100 0.200 0.000 0.788 2 P CB 1.149 32.995 31.700 0.242 0.000 0.949 3 E N 0.010 120.322 120.200 0.187 0.000 2.150 3 E HA -0.032 4.319 4.350 0.001 0.000 0.193 3 E C -0.158 176.585 176.600 0.238 0.000 0.985 3 E CA 0.656 57.161 56.400 0.175 0.000 0.814 3 E CB 0.231 29.970 29.700 0.065 0.000 0.752 3 E HN 0.446 nan 8.360 nan 0.000 0.466 4 S N -1.246 114.504 115.700 0.083 0.000 2.595 4 S HA 0.596 5.067 4.470 0.001 0.000 0.281 4 S C -1.338 173.003 174.600 -0.431 0.000 1.117 4 S CA -0.702 57.369 58.200 -0.215 0.000 0.873 4 S CB 1.940 65.054 63.200 -0.142 0.000 1.108 4 S HN 0.247 nan 8.310 nan 0.000 0.477 5 F N 1.839 121.184 119.950 -1.010 0.000 2.639 5 F HA 0.431 4.958 4.527 0.001 0.000 0.326 5 F C -2.125 173.324 175.800 -0.585 0.000 1.150 5 F CA -0.440 57.011 58.000 -0.914 0.000 1.057 5 F CB 1.424 39.451 39.000 -1.621 0.000 1.300 5 F HN 0.522 nan 8.300 nan 0.000 0.486 6 D N 4.559 124.474 120.400 -0.808 0.000 2.469 6 D HA 0.474 5.115 4.640 0.001 0.000 0.251 6 D C 0.572 176.518 176.300 -0.591 0.000 1.173 6 D CA 0.205 53.928 54.000 -0.461 0.000 0.882 6 D CB 2.068 42.684 40.800 -0.306 0.000 1.129 6 D HN 0.718 nan 8.370 nan 0.000 0.549 7 A N 4.456 127.142 122.820 -0.223 0.000 2.032 7 A HA -0.204 4.117 4.320 0.001 0.000 0.221 7 A C 2.005 179.641 177.584 0.088 0.000 1.165 7 A CA 1.225 53.322 52.037 0.100 0.000 0.645 7 A CB -0.177 19.126 19.000 0.504 0.000 0.807 7 A HN 0.635 nan 8.150 nan 0.000 0.453 8 R N -0.437 120.058 120.500 -0.009 0.000 2.081 8 R HA -0.130 4.210 4.340 0.001 0.000 0.235 8 R C 1.973 178.231 176.300 -0.069 0.000 1.131 8 R CA 1.684 57.781 56.100 -0.006 0.000 0.960 8 R CB -0.250 30.020 30.300 -0.051 0.000 0.856 8 R HN 0.704 nan 8.270 nan 0.000 0.436 9 E N 0.007 120.096 120.200 -0.185 0.000 2.170 9 E HA -0.084 4.266 4.350 0.001 0.000 0.191 9 E C 2.016 178.445 176.600 -0.285 0.000 0.981 9 E CA 0.392 56.664 56.400 -0.213 0.000 0.830 9 E CB 0.190 29.741 29.700 -0.247 0.000 0.775 9 E HN 0.285 nan 8.360 nan 0.000 0.470 10 Q N -0.495 119.030 119.800 -0.458 0.000 2.230 10 Q HA -0.081 4.260 4.340 0.001 0.000 0.202 10 Q C 0.347 175.975 176.000 -0.620 0.000 0.963 10 Q CA 0.737 56.131 55.803 -0.682 0.000 0.866 10 Q CB 0.330 28.362 28.738 -1.177 0.000 0.931 10 Q HN 0.367 nan 8.270 nan 0.000 0.452 11 W N 1.050 122.274 121.300 -0.127 0.000 2.148 11 W HA 0.277 4.937 4.660 0.001 0.000 0.288 11 W C -2.075 174.407 176.519 -0.061 0.000 0.920 11 W CA -2.050 55.250 57.345 -0.074 0.000 1.904 11 W CB 0.918 30.350 29.460 -0.047 0.000 2.083 11 W HN 0.063 nan 8.180 nan 0.000 0.398 12 P HA -0.161 nan 4.420 nan 0.000 0.221 12 P C 0.809 178.147 177.300 0.063 0.000 1.145 12 P CA 1.752 64.879 63.100 0.044 0.000 0.795 12 P CB 0.378 32.077 31.700 -0.000 0.000 0.775 13 N N -2.024 116.730 118.700 0.090 0.000 2.383 13 N HA 0.024 4.765 4.740 0.001 0.000 0.192 13 N C -0.547 174.999 175.510 0.060 0.000 1.141 13 N CA 0.219 53.310 53.050 0.068 0.000 0.851 13 N CB -0.159 38.370 38.487 0.069 0.000 0.976 13 N HN 0.094 nan 8.380 nan 0.000 0.465 14 c N 1.668 120.314 118.600 0.076 0.000 2.621 14 c HA 0.275 4.846 4.570 0.001 0.000 0.272 14 c C -1.191 172.926 174.090 0.045 0.000 1.119 14 c CA -1.413 54.940 56.329 0.040 0.000 1.593 14 c CB 0.650 43.166 42.510 0.010 0.000 1.749 14 c HN 0.309 nan 8.230 nan 0.000 0.420 15 P HA -0.139 nan 4.420 nan 0.000 0.222 15 P C 1.502 178.826 177.300 0.040 0.000 1.147 15 P CA 1.654 64.778 63.100 0.040 0.000 0.790 15 P CB -0.101 31.618 31.700 0.032 0.000 0.780 16 T N -2.098 112.465 114.554 0.015 0.000 2.881 16 T HA -0.105 4.245 4.350 0.001 0.000 0.270 16 T C 1.944 176.665 174.700 0.035 0.000 1.068 16 T CA 0.739 62.840 62.100 0.003 0.000 1.131 16 T CB -1.313 67.526 68.868 -0.047 0.000 0.871 16 T HN 0.072 nan 8.240 nan 0.000 0.479 17 I N 0.908 121.511 120.570 0.055 0.000 2.454 17 I HA -0.115 4.055 4.170 0.001 0.000 0.254 17 I C 2.541 178.763 176.117 0.175 0.000 1.156 17 I CA 1.334 62.697 61.300 0.105 0.000 1.433 17 I CB -0.306 37.768 38.000 0.123 0.000 1.082 17 I HN 0.256 nan 8.210 nan 0.000 0.432 18 K N 0.505 121.000 120.400 0.159 0.000 2.400 18 K HA 0.092 4.413 4.320 0.001 0.000 0.194 18 K C 0.274 177.046 176.600 0.287 0.000 1.033 18 K CA 0.142 56.567 56.287 0.230 0.000 1.021 18 K CB 0.113 32.691 32.500 0.130 0.000 0.808 18 K HN 0.376 nan 8.250 nan 0.000 0.505 19 E N 1.212 121.507 120.200 0.160 0.000 2.383 19 E HA 0.128 4.478 4.350 0.001 0.000 0.264 19 E C -0.350 176.261 176.600 0.019 0.000 1.050 19 E CA 0.034 56.490 56.400 0.093 0.000 0.896 19 E CB 0.966 30.690 29.700 0.039 0.000 0.982 19 E HN -0.040 nan 8.360 nan 0.000 0.424 20 I N 2.676 123.236 120.570 -0.017 0.000 2.466 20 I HA 0.283 4.453 4.170 0.001 0.000 0.289 20 I C 0.292 176.388 176.117 -0.035 0.000 1.026 20 I CA -0.446 60.786 61.300 -0.114 0.000 1.078 20 I CB 1.473 39.379 38.000 -0.157 0.000 1.249 20 I HN 0.439 nan 8.210 nan 0.000 0.429 21 R N 2.882 123.358 120.500 -0.041 0.000 2.810 21 R HA 0.554 4.895 4.340 0.001 0.000 0.245 21 R C -0.878 175.368 176.300 -0.090 0.000 1.168 21 R CA -0.920 55.181 56.100 0.002 0.000 1.096 21 R CB 1.268 31.649 30.300 0.135 0.000 1.259 21 R HN 0.408 nan 8.270 nan 0.000 0.518 22 D N 0.771 121.095 120.400 -0.127 0.000 2.542 22 D HA 0.026 4.667 4.640 0.001 0.000 0.252 22 D C 0.262 176.289 176.300 -0.455 0.000 1.222 22 D CA -0.329 53.563 54.000 -0.180 0.000 0.895 22 D CB 1.567 42.390 40.800 0.038 0.000 1.207 22 D HN 0.587 nan 8.370 nan 0.000 0.558 23 Q N 2.797 122.126 119.800 -0.785 0.000 2.436 23 Q HA 0.172 4.513 4.340 0.001 0.000 0.209 23 Q C 1.030 176.984 176.000 -0.077 0.000 0.965 23 Q CA 0.576 55.771 55.803 -1.012 0.000 0.910 23 Q CB 0.020 28.215 28.738 -0.906 0.000 0.980 23 Q HN 0.552 nan 8.270 nan 0.000 0.491 24 G N 1.065 109.907 108.800 0.071 0.000 2.645 24 G HA2 -0.276 3.684 3.960 0.001 0.000 0.246 24 G HA3 -0.276 3.684 3.960 0.001 0.000 0.246 24 G C -0.461 174.433 174.900 -0.010 0.000 1.322 24 G CA -0.128 45.010 45.100 0.064 0.000 0.898 24 G HN 0.325 nan 8.290 nan 0.000 0.573 25 S N 0.036 115.678 115.700 -0.098 0.000 4.139 25 S HA 0.455 4.925 4.470 0.001 0.000 0.215 25 S C 0.054 174.621 174.600 -0.056 0.000 1.390 25 S CA 0.533 58.660 58.200 -0.122 0.000 0.885 25 S CB -0.536 62.570 63.200 -0.157 0.000 1.560 25 S HN 1.616 nan 8.310 nan 0.000 0.449 26 c N 0.906 119.504 118.600 -0.005 0.000 3.113 26 c HA 0.626 5.196 4.570 0.001 0.000 0.376 26 c C 0.716 174.846 174.090 0.067 0.000 1.077 26 c CA -0.721 55.631 56.329 0.038 0.000 1.253 26 c CB 0.434 42.991 42.510 0.079 0.000 1.637 26 c HN 0.648 nan 8.230 nan 0.000 0.535 27 G N 3.727 112.578 108.800 0.085 0.000 3.401 27 G HA2 0.336 4.297 3.960 0.001 0.000 0.251 27 G HA3 0.336 4.297 3.960 0.001 0.000 0.251 27 G C 0.770 175.784 174.900 0.189 0.000 0.960 27 G CA 0.486 45.662 45.100 0.128 0.000 1.900 27 G HN 1.437 nan 8.290 nan 0.000 0.645 28 S N -1.037 114.722 115.700 0.099 0.000 2.583 28 S HA -0.025 4.446 4.470 0.001 0.000 0.239 28 S C 2.072 176.554 174.600 -0.198 0.000 0.966 28 S CA 0.104 58.249 58.200 -0.091 0.000 0.973 28 S CB -0.828 62.386 63.200 0.024 0.000 0.794 28 S HN 0.733 nan 8.310 nan 0.000 0.463 29 C N 0.925 120.208 119.300 -0.028 0.000 2.411 29 C HA -0.054 4.407 4.460 0.001 0.000 0.279 29 C C 2.668 177.604 174.990 -0.091 0.000 1.288 29 C CA 0.435 59.412 59.018 -0.069 0.000 1.764 29 C CB -2.010 25.665 27.740 -0.109 0.000 1.974 29 C HN 0.889 nan 8.230 nan 0.000 0.498 30 W N 2.514 123.809 121.300 -0.009 0.000 2.338 30 W HA -0.023 4.637 4.660 -0.001 0.000 0.304 30 W C 2.200 178.709 176.519 -0.017 0.000 1.212 30 W CA 1.486 58.820 57.345 -0.017 0.000 1.264 30 W CB -1.521 27.915 29.460 -0.040 0.000 1.142 30 W HN 0.469 nan 8.180 nan 0.000 0.512 31 A N 0.646 122.788 122.820 -1.130 0.000 1.897 31 A HA -0.035 4.286 4.320 0.001 0.000 0.215 31 A C 1.895 179.103 177.584 -0.627 0.000 1.181 31 A CA 1.276 52.643 52.037 -1.116 0.000 0.620 31 A CB -1.320 16.739 19.000 -1.570 0.000 0.821 31 A HN 0.189 nan 8.150 nan 0.000 0.443 32 F N 0.496 120.126 119.950 -0.533 0.000 2.113 32 F HA -0.006 4.522 4.527 0.002 0.000 0.297 32 F C 2.681 178.298 175.800 -0.304 0.000 1.103 32 F CA 1.262 59.021 58.000 -0.401 0.000 1.248 32 F CB -0.896 37.886 39.000 -0.363 0.000 0.999 32 F HN 0.277 nan 8.300 nan 0.000 0.475 33 G N -0.572 108.190 108.800 -0.063 0.000 2.442 33 G HA2 -0.229 3.731 3.960 0.001 0.000 0.219 33 G HA3 -0.229 3.731 3.960 0.001 0.000 0.219 33 G C 1.847 176.713 174.900 -0.056 0.000 1.141 33 G CA 0.965 46.040 45.100 -0.041 0.000 0.763 33 G HN 0.479 nan 8.290 nan 0.000 0.554 34 A N 0.603 123.334 122.820 -0.149 0.000 1.840 34 A HA 0.073 4.393 4.320 0.001 0.000 0.214 34 A C 2.716 179.887 177.584 -0.689 0.000 1.198 34 A CA 2.564 54.348 52.037 -0.422 0.000 0.608 34 A CB -0.977 17.725 19.000 -0.496 0.000 0.839 34 A HN 0.897 nan 8.150 nan 0.000 0.443 35 V N -1.643 117.907 119.914 -0.606 0.000 2.594 35 V HA -0.230 3.890 4.120 0.001 0.000 0.253 35 V C 1.838 177.638 176.094 -0.491 0.000 1.069 35 V CA 2.393 64.322 62.300 -0.620 0.000 1.082 35 V CB -1.091 30.372 31.823 -0.601 0.000 0.680 35 V HN 0.608 nan 8.190 nan 0.000 0.469 36 E N 1.521 121.504 120.200 -0.361 0.000 2.028 36 E HA -0.027 4.324 4.350 0.001 0.000 0.191 36 E C 2.434 178.917 176.600 -0.196 0.000 0.988 36 E CA 1.375 57.637 56.400 -0.229 0.000 0.799 36 E CB -0.467 29.155 29.700 -0.131 0.000 0.755 36 E HN 0.679 nan 8.360 nan 0.000 0.447 37 A N 1.024 123.749 122.820 -0.158 0.000 1.930 37 A HA -0.150 4.171 4.320 0.001 0.000 0.217 37 A C 2.172 179.649 177.584 -0.179 0.000 1.175 37 A CA 1.011 53.026 52.037 -0.036 0.000 0.627 37 A CB -0.574 18.575 19.000 0.249 0.000 0.815 37 A HN 0.140 nan 8.150 nan 0.000 0.443 38 I N -0.297 119.941 120.570 -0.554 0.000 2.252 38 I HA -0.215 3.956 4.170 0.001 0.000 0.245 38 I C 2.649 178.465 176.117 -0.502 0.000 1.102 38 I CA 1.337 62.135 61.300 -0.837 0.000 1.385 38 I CB -0.260 36.857 38.000 -1.472 0.000 1.064 38 I HN 0.218 nan 8.210 nan 0.000 0.414 39 S N 0.570 116.027 115.700 -0.405 0.000 2.359 39 S HA -0.202 4.268 4.470 0.001 0.000 0.224 39 S C 1.587 176.077 174.600 -0.182 0.000 1.035 39 S CA 1.580 59.613 58.200 -0.278 0.000 1.018 39 S CB -0.366 62.689 63.200 -0.240 0.000 0.876 39 S HN 0.438 nan 8.310 nan 0.000 0.448 40 D N 1.165 121.473 120.400 -0.154 0.000 2.104 40 D HA -0.074 4.566 4.640 0.001 0.000 0.194 40 D C 2.150 178.368 176.300 -0.138 0.000 0.994 40 D CA 1.069 54.997 54.000 -0.121 0.000 0.830 40 D CB -0.285 40.467 40.800 -0.080 0.000 0.959 40 D HN 0.326 nan 8.370 nan 0.000 0.452 41 R N 0.080 120.537 120.500 -0.072 0.000 2.115 41 R HA 0.029 4.370 4.340 0.001 0.000 0.230 41 R C 2.538 178.923 176.300 0.141 0.000 1.111 41 R CA 0.451 56.595 56.100 0.074 0.000 0.976 41 R CB -0.226 30.186 30.300 0.187 0.000 0.870 41 R HN 0.254 nan 8.270 nan 0.000 0.445 42 I N 0.036 120.636 120.570 0.051 0.000 2.286 42 I HA -0.357 3.814 4.170 0.001 0.000 0.248 42 I C 2.764 178.908 176.117 0.045 0.000 1.115 42 I CA 0.974 62.332 61.300 0.096 0.000 1.392 42 I CB -0.291 37.718 38.000 0.015 0.000 1.065 42 I HN 0.314 nan 8.210 nan 0.000 0.418 43 c N 0.931 119.509 118.600 -0.036 0.000 2.466 43 c HA -0.097 4.473 4.570 0.001 0.000 0.278 43 c C 2.736 176.760 174.090 -0.111 0.000 1.288 43 c CA 0.389 56.684 56.329 -0.057 0.000 1.722 43 c CB -0.701 41.764 42.510 -0.075 0.000 2.017 43 c HN 0.389 nan 8.230 nan 0.000 0.488 44 I N 0.466 120.888 120.570 -0.246 0.000 2.226 44 I HA -0.081 4.090 4.170 0.001 0.000 0.245 44 I C 1.029 176.875 176.117 -0.451 0.000 1.100 44 I CA 1.680 62.668 61.300 -0.519 0.000 1.374 44 I CB -1.669 35.756 38.000 -0.958 0.000 1.057 44 I HN 0.471 nan 8.210 nan 0.000 0.413 45 H N -0.254 118.789 119.070 -0.044 0.000 2.452 45 H HA 0.321 4.878 4.556 0.001 0.000 0.240 45 H C 0.514 175.874 175.328 0.053 0.000 1.498 45 H CA 0.257 56.324 56.048 0.032 0.000 1.142 45 H CB 0.077 29.879 29.762 0.066 0.000 1.599 45 H HN 0.196 nan 8.280 nan 0.000 0.527 46 S N -1.095 114.659 115.700 0.090 0.000 2.824 46 S HA 0.080 4.550 4.470 0.001 0.000 0.216 46 S C -0.345 174.289 174.600 0.056 0.000 0.755 46 S CA -0.749 57.503 58.200 0.088 0.000 1.122 46 S CB -0.721 62.539 63.200 0.101 0.000 1.416 46 S HN 0.230 nan 8.310 nan 0.000 0.522 51 N N 0.890 119.593 118.700 0.005 0.000 2.417 51 N HA 0.769 5.510 4.740 0.001 0.000 0.274 51 N C -1.235 174.245 175.510 -0.050 0.000 0.987 51 N CA -0.266 52.769 53.050 -0.024 0.000 0.912 51 N CB 1.869 40.350 38.487 -0.010 0.000 1.177 51 N HN 1.125 nan 8.380 nan 0.000 0.490 52 V N 2.779 122.625 119.914 -0.113 0.000 2.638 52 V HA 0.437 4.557 4.120 0.001 0.000 0.306 52 V C -1.072 174.908 176.094 -0.190 0.000 1.052 52 V CA -0.694 61.501 62.300 -0.175 0.000 0.885 52 V CB 1.823 33.420 31.823 -0.377 0.000 0.999 52 V HN 0.601 nan 8.190 nan 0.000 0.424 53 E N 4.901 125.008 120.200 -0.155 0.000 1.932 53 E HA 0.238 4.589 4.350 0.001 0.000 0.275 53 E C -0.329 176.141 176.600 -0.218 0.000 1.159 53 E CA 0.026 56.329 56.400 -0.162 0.000 0.905 53 E CB 1.228 30.860 29.700 -0.113 0.000 1.059 53 E HN 0.582 nan 8.360 nan 0.000 0.400 54 V N 2.698 122.444 119.914 -0.280 0.000 2.585 54 V HA -0.065 4.055 4.120 0.001 0.000 0.296 54 V C 1.044 176.955 176.094 -0.305 0.000 1.035 54 V CA 0.047 62.156 62.300 -0.318 0.000 1.084 54 V CB 1.176 32.751 31.823 -0.415 0.000 0.953 54 V HN 0.517 nan 8.190 nan 0.000 0.483 55 S N 4.170 119.721 115.700 -0.249 0.000 2.443 55 S HA 0.296 4.767 4.470 0.001 0.000 0.284 55 S C 1.269 175.688 174.600 -0.301 0.000 1.206 55 S CA -0.139 57.927 58.200 -0.223 0.000 1.074 55 S CB 0.746 63.869 63.200 -0.128 0.000 0.963 55 S HN 0.964 nan 8.310 nan 0.000 0.501 56 A N 4.526 127.082 122.820 -0.439 0.000 1.969 56 A HA -0.014 4.306 4.320 0.001 0.000 0.218 56 A C 1.951 179.346 177.584 -0.314 0.000 1.169 56 A CA 1.595 53.219 52.037 -0.689 0.000 0.635 56 A CB -0.679 17.428 19.000 -1.488 0.000 0.810 56 A HN 0.855 nan 8.150 nan 0.000 0.445 57 E N 0.391 120.558 120.200 -0.055 0.000 2.077 57 E HA -0.221 4.129 4.350 0.001 0.000 0.193 57 E C 1.630 178.220 176.600 -0.015 0.000 0.989 57 E CA 1.639 58.069 56.400 0.050 0.000 0.800 57 E CB -0.255 29.484 29.700 0.065 0.000 0.746 57 E HN 0.518 nan 8.360 nan 0.000 0.452 58 D N -0.955 119.435 120.400 -0.016 0.000 2.117 58 D HA -0.170 4.470 4.640 0.001 0.000 0.197 58 D C 1.864 178.159 176.300 -0.008 0.000 0.987 58 D CA 1.372 55.410 54.000 0.064 0.000 0.829 58 D CB -0.148 40.719 40.800 0.111 0.000 0.961 58 D HN 0.219 nan 8.370 nan 0.000 0.460 59 M N -0.004 119.526 119.600 -0.117 0.000 2.067 59 M HA -0.056 4.424 4.480 0.001 0.000 0.260 59 M C 2.034 178.193 176.300 -0.236 0.000 1.069 59 M CA 1.317 56.477 55.300 -0.232 0.000 1.117 59 M CB -0.686 31.723 32.600 -0.318 0.000 1.334 59 M HN 0.145 nan 8.290 nan 0.000 0.407 60 L N -0.573 120.497 121.223 -0.255 0.000 2.013 60 L HA -0.246 4.094 4.340 0.001 0.000 0.212 60 L C 2.167 179.062 176.870 0.041 0.000 1.073 60 L CA 2.417 57.180 54.840 -0.129 0.000 0.753 60 L CB -0.765 41.246 42.059 -0.081 0.000 0.890 60 L HN 0.653 nan 8.230 nan 0.000 0.432 61 T N -5.235 109.311 114.554 -0.014 0.000 3.009 61 T HA -0.081 4.270 4.350 0.001 0.000 0.258 61 T C 1.680 176.364 174.700 -0.027 0.000 1.063 61 T CA 0.714 62.812 62.100 -0.004 0.000 1.139 61 T CB -0.591 68.274 68.868 -0.006 0.000 0.890 61 T HN 0.416 nan 8.240 nan 0.000 0.471 62 c N 0.566 119.122 118.600 -0.073 0.000 2.780 62 c HA 0.381 4.952 4.570 0.001 0.000 0.267 62 c C 2.969 176.909 174.090 -0.251 0.000 1.266 62 c CA -0.667 55.630 56.329 -0.053 0.000 1.709 62 c CB -1.515 41.095 42.510 0.166 0.000 1.975 62 c HN 0.797 nan 8.230 nan 0.000 0.582 63 c N 1.067 119.280 118.600 -0.646 0.000 2.432 63 c HA 0.366 4.937 4.570 0.001 0.000 0.277 63 c C 1.804 175.793 174.090 -0.168 0.000 1.249 63 c CA 1.789 57.662 56.329 -0.761 0.000 1.725 63 c CB -1.500 40.611 42.510 -0.666 0.000 2.028 63 c HN 0.803 nan 8.230 nan 0.000 0.477 64 G N -0.896 107.837 108.800 -0.111 0.000 2.584 64 G HA2 0.013 3.973 3.960 0.001 0.000 0.229 64 G HA3 0.013 3.973 3.960 0.001 0.000 0.229 64 G C 0.759 175.618 174.900 -0.068 0.000 1.320 64 G CA 0.056 45.127 45.100 -0.048 0.000 0.891 64 G HN 1.186 nan 8.290 nan 0.000 0.573 65 G N -0.528 108.257 108.800 -0.024 0.000 2.475 65 G HA2 -0.133 3.828 3.960 0.001 0.000 0.220 65 G HA3 -0.133 3.828 3.960 0.001 0.000 0.220 65 G C 1.402 176.326 174.900 0.041 0.000 1.125 65 G CA 1.737 46.832 45.100 -0.008 0.000 0.755 65 G HN 0.869 nan 8.290 nan 0.000 0.565 66 E N -0.178 120.055 120.200 0.056 0.000 2.209 66 E HA -0.125 4.226 4.350 0.001 0.000 0.196 66 E C 1.620 178.299 176.600 0.132 0.000 0.993 66 E CA 0.884 57.348 56.400 0.107 0.000 0.819 66 E CB -0.240 29.540 29.700 0.133 0.000 0.745 66 E HN 0.433 nan 8.360 nan 0.000 0.477 67 c N -0.573 117.996 118.600 -0.052 0.000 3.038 67 c HA 0.487 5.058 4.570 0.001 0.000 0.279 67 c C 1.204 174.763 174.090 -0.885 0.000 1.276 67 c CA 0.121 56.252 56.329 -0.329 0.000 1.697 67 c CB -0.399 41.785 42.510 -0.544 0.000 2.032 67 c HN 0.636 nan 8.230 nan 0.000 0.636 68 G N 1.289 109.705 108.800 -0.641 0.000 2.659 68 G HA2 -0.109 3.852 3.960 0.001 0.000 0.214 68 G HA3 -0.109 3.852 3.960 0.001 0.000 0.214 68 G C -0.877 173.699 174.900 -0.539 0.000 1.191 68 G CA 0.348 44.829 45.100 -1.032 0.000 1.141 68 G HN 0.181 nan 8.290 nan 0.000 0.581 69 D N 0.933 121.017 120.400 -0.527 0.000 2.879 69 D HA 0.560 5.201 4.640 0.001 0.000 0.351 69 D C 1.299 177.545 176.300 -0.090 0.000 1.239 69 D CA 1.644 55.503 54.000 -0.235 0.000 0.771 69 D CB -0.082 40.616 40.800 -0.170 0.000 1.176 69 D HN 1.678 nan 8.370 nan 0.000 0.496 70 G N 0.569 109.376 108.800 0.011 0.000 2.685 70 G HA2 -0.437 3.523 3.960 0.001 0.000 0.329 70 G HA3 -0.437 3.523 3.960 0.001 0.000 0.329 70 G C 1.530 176.630 174.900 0.333 0.000 1.271 70 G CA 0.601 45.859 45.100 0.263 0.000 1.003 70 G HN 0.502 nan 8.290 nan 0.000 0.549 71 c N 1.033 119.741 118.600 0.181 0.000 2.485 71 c HA 0.142 4.712 4.570 0.001 0.000 0.283 71 c C 2.249 176.405 174.090 0.110 0.000 1.478 71 c CA 1.012 57.429 56.329 0.148 0.000 1.741 71 c CB -1.604 40.951 42.510 0.075 0.000 1.675 71 c HN 0.562 nan 8.230 nan 0.000 0.573 72 N N 0.463 119.207 118.700 0.074 0.000 2.270 72 N HA 0.333 5.073 4.740 0.001 0.000 0.198 72 N C 0.580 176.085 175.510 -0.008 0.000 1.117 72 N CA 0.951 54.011 53.050 0.016 0.000 0.845 72 N CB 0.283 38.756 38.487 -0.024 0.000 0.980 72 N HN 0.571 nan 8.380 nan 0.000 0.486 73 G N -2.073 106.761 108.800 0.057 0.000 2.570 73 G HA2 0.357 4.317 3.960 0.001 0.000 0.686 73 G HA3 0.357 4.317 3.960 0.001 0.000 0.686 73 G C -0.355 174.249 174.900 -0.493 0.000 1.257 73 G CA -0.651 44.437 45.100 -0.019 0.000 0.846 73 G HN 0.444 nan 8.290 nan 0.000 0.627 74 G N -1.415 106.893 108.800 -0.819 0.000 2.619 74 G HA2 0.797 4.758 3.960 0.001 0.000 0.305 74 G HA3 0.797 4.758 3.960 0.001 0.000 0.305 74 G C -1.370 172.922 174.900 -1.013 0.000 1.330 74 G CA -0.695 43.418 45.100 -1.646 0.000 0.789 74 G HN 1.082 nan 8.290 nan 0.000 0.487 75 F N 0.523 120.181 119.950 -0.487 0.000 2.375 75 F HA 0.396 4.924 4.527 0.001 0.000 0.361 75 F C -1.630 174.194 175.800 0.039 0.000 1.117 75 F CA -1.888 56.022 58.000 -0.149 0.000 1.037 75 F CB 2.603 41.523 39.000 -0.133 0.000 1.192 75 F HN 0.182 nan 8.300 nan 0.000 0.452 76 P HA -0.242 nan 4.420 nan 0.000 0.215 76 P C 1.745 179.308 177.300 0.438 0.000 1.157 76 P CA 2.161 65.495 63.100 0.390 0.000 0.874 76 P CB 0.102 31.974 31.700 0.287 0.000 0.790 77 S N -1.193 114.678 115.700 0.285 0.000 2.419 77 S HA -0.110 4.361 4.470 0.001 0.000 0.235 77 S C 2.280 177.062 174.600 0.303 0.000 1.019 77 S CA 1.439 59.781 58.200 0.237 0.000 0.982 77 S CB -1.905 61.357 63.200 0.104 0.000 0.789 77 S HN 0.227 nan 8.310 nan 0.000 0.490 78 G N 1.186 110.161 108.800 0.292 0.000 2.422 78 G HA2 0.173 4.134 3.960 0.001 0.000 0.218 78 G HA3 0.173 4.134 3.960 0.001 0.000 0.218 78 G C 1.603 176.700 174.900 0.328 0.000 1.140 78 G CA 0.620 45.881 45.100 0.269 0.000 0.775 78 G HN 0.756 nan 8.290 nan 0.000 0.545 79 A N 0.376 123.430 122.820 0.390 0.000 1.873 79 A HA 0.005 4.325 4.320 0.001 0.000 0.215 79 A C 2.129 179.905 177.584 0.320 0.000 1.186 79 A CA 1.369 53.635 52.037 0.380 0.000 0.616 79 A CB -0.649 18.575 19.000 0.373 0.000 0.823 79 A HN 0.459 nan 8.150 nan 0.000 0.442 80 W N 0.510 121.953 121.300 0.238 0.000 2.425 80 W HA -0.063 4.597 4.660 0.000 0.000 0.277 80 W C 2.007 178.709 176.519 0.305 0.000 1.231 80 W CA 1.016 58.526 57.345 0.275 0.000 1.248 80 W CB -0.440 29.118 29.460 0.164 0.000 1.117 80 W HN 0.309 nan 8.180 nan 0.000 0.568 81 N N -0.210 118.754 118.700 0.440 0.000 2.142 81 N HA -0.192 4.548 4.740 0.001 0.000 0.186 81 N C 1.562 177.255 175.510 0.305 0.000 1.023 81 N CA 1.348 54.583 53.050 0.309 0.000 0.852 81 N CB -1.167 37.470 38.487 0.250 0.000 0.998 81 N HN 0.153 nan 8.380 nan 0.000 0.424 82 F N -0.106 119.966 119.950 0.204 0.000 2.126 82 F HA -0.213 4.315 4.527 0.002 0.000 0.299 82 F C 2.200 178.108 175.800 0.181 0.000 1.096 82 F CA 1.235 59.334 58.000 0.166 0.000 1.255 82 F CB -0.174 38.918 39.000 0.154 0.000 0.997 82 F HN 0.133 nan 8.300 nan 0.000 0.479 83 W N 1.701 123.024 121.300 0.038 0.000 2.342 83 W HA -0.209 4.452 4.660 0.001 0.000 0.297 83 W C 2.653 179.128 176.519 -0.075 0.000 1.213 83 W CA 2.817 60.095 57.345 -0.112 0.000 1.251 83 W CB -1.019 28.380 29.460 -0.102 0.000 1.136 83 W HN 0.163 nan 8.180 nan 0.000 0.526 84 T N -2.352 112.192 114.554 -0.015 0.000 3.014 84 T HA 0.003 4.353 4.350 0.001 0.000 0.263 84 T C 1.720 176.438 174.700 0.031 0.000 1.078 84 T CA 1.261 63.297 62.100 -0.107 0.000 1.135 84 T CB -0.081 68.752 68.868 -0.058 0.000 0.895 84 T HN -0.078 nan 8.240 nan 0.000 0.480 85 K N 0.765 121.173 120.400 0.013 0.000 2.078 85 K HA 0.265 4.586 4.320 0.001 0.000 0.203 85 K C 2.195 178.807 176.600 0.020 0.000 1.043 85 K CA 0.810 57.110 56.287 0.021 0.000 0.960 85 K CB 0.188 32.704 32.500 0.026 0.000 0.761 85 K HN 0.104 nan 8.250 nan 0.000 0.448 86 K N -0.678 119.538 120.400 -0.306 0.000 2.367 86 K HA 0.281 4.602 4.320 0.001 0.000 0.195 86 K C 0.392 176.552 176.600 -0.733 0.000 1.060 86 K CA 0.639 56.668 56.287 -0.430 0.000 1.022 86 K CB 0.892 32.886 32.500 -0.843 0.000 0.894 86 K HN 0.311 nan 8.250 nan 0.000 0.540 87 G N 1.564 109.835 108.800 -0.883 0.000 2.829 87 G HA2 -0.235 3.725 3.960 0.001 0.000 0.628 87 G HA3 -0.235 3.725 3.960 0.001 0.000 0.628 87 G C -0.949 173.638 174.900 -0.522 0.000 1.412 87 G CA -0.739 43.706 45.100 -1.092 0.000 0.864 87 G HN 0.105 nan 8.290 nan 0.000 0.544 88 L N -0.151 120.926 121.223 -0.242 0.000 2.408 88 L HA 0.680 5.021 4.340 0.001 0.000 0.268 88 L C 0.972 177.785 176.870 -0.095 0.000 0.986 88 L CA -1.262 53.519 54.840 -0.097 0.000 0.820 88 L CB 1.991 44.018 42.059 -0.054 0.000 1.303 88 L HN 1.008 nan 8.230 nan 0.000 0.411 89 V N -0.525 119.305 119.914 -0.139 0.000 3.403 89 V HA 0.644 4.764 4.120 0.001 0.000 0.305 89 V C 0.565 176.613 176.094 -0.076 0.000 1.060 89 V CA -0.491 61.745 62.300 -0.105 0.000 1.053 89 V CB 1.469 33.161 31.823 -0.219 0.000 1.198 89 V HN 0.877 nan 8.190 nan 0.000 0.447 90 S N -0.133 115.525 115.700 -0.071 0.000 2.652 90 S HA 0.831 5.301 4.470 0.001 0.000 0.270 90 S C 0.146 174.631 174.600 -0.191 0.000 1.243 90 S CA 0.045 58.160 58.200 -0.142 0.000 0.999 90 S CB 0.924 64.068 63.200 -0.093 0.000 0.973 90 S HN 2.423 nan 8.310 nan 0.000 0.544 91 G N -0.229 108.463 108.800 -0.180 0.000 2.174 91 G HA2 0.520 4.480 3.960 0.001 0.000 0.312 91 G HA3 0.520 4.480 3.960 0.001 0.000 0.312 91 G C -0.242 174.585 174.900 -0.121 0.000 1.663 91 G CA -0.347 44.659 45.100 -0.158 0.000 0.920 91 G HN 1.001 nan 8.290 nan 0.000 0.664 92 G N 0.169 108.919 108.800 -0.084 0.000 2.630 92 G HA2 0.654 4.615 3.960 0.001 0.000 0.223 92 G HA3 0.654 4.615 3.960 0.001 0.000 0.223 92 G C 0.541 175.449 174.900 0.015 0.000 1.434 92 G CA -1.032 44.042 45.100 -0.042 0.000 1.057 92 G HN 0.767 nan 8.290 nan 0.000 0.570 93 L N -0.668 120.586 121.223 0.051 0.000 2.476 93 L HA 0.172 4.513 4.340 0.001 0.000 0.264 93 L C 0.395 177.365 176.870 0.167 0.000 1.224 93 L CA -0.690 54.230 54.840 0.133 0.000 0.821 93 L CB 0.374 42.508 42.059 0.124 0.000 1.101 93 L HN 0.529 nan 8.230 nan 0.000 0.488 94 Y N 2.543 122.927 120.300 0.140 0.000 2.717 94 Y HA -0.174 4.377 4.550 0.003 0.000 0.330 94 Y C 1.221 177.142 175.900 0.035 0.000 1.217 94 Y CA 0.583 58.737 58.100 0.090 0.000 1.506 94 Y CB 0.035 38.565 38.460 0.115 0.000 1.268 94 Y HN 0.632 nan 8.280 nan 0.000 0.561 95 N N 1.867 120.177 118.700 -0.650 0.000 2.753 95 N HA -0.274 4.466 4.740 0.001 0.000 0.251 95 N C 0.941 176.404 175.510 -0.079 0.000 1.097 95 N CA 1.256 54.022 53.050 -0.474 0.000 0.786 95 N CB -1.192 37.056 38.487 -0.399 0.000 1.137 95 N HN 0.767 nan 8.380 nan 0.000 0.566 96 S N -1.712 113.953 115.700 -0.059 0.000 2.478 96 S HA 0.000 4.471 4.470 0.001 0.000 0.222 96 S C 0.714 175.408 174.600 0.156 0.000 1.008 96 S CA 1.176 59.418 58.200 0.070 0.000 0.928 96 S CB -0.024 63.202 63.200 0.043 0.000 0.781 96 S HN 0.512 nan 8.310 nan 0.000 0.518 97 H N -0.558 118.479 119.070 -0.054 0.000 2.958 97 H HA -0.098 4.459 4.556 0.001 0.000 0.274 97 H C -0.642 174.674 175.328 -0.020 0.000 1.184 97 H CA 0.680 56.704 56.048 -0.039 0.000 1.143 97 H CB -2.359 27.389 29.762 -0.024 0.000 1.297 97 H HN 0.338 nan 8.280 nan 0.000 0.356 98 V N 0.385 120.318 119.914 0.031 0.000 2.383 98 V HA 0.602 4.723 4.120 0.001 0.000 0.275 98 V C 1.244 177.283 176.094 -0.091 0.000 1.036 98 V CA 0.592 62.900 62.300 0.012 0.000 0.889 98 V CB 1.148 32.980 31.823 0.014 0.000 0.985 98 V HN 0.921 nan 8.190 nan 0.000 0.459 99 G N 3.513 112.221 108.800 -0.153 0.000 2.796 99 G HA2 -0.212 3.749 3.960 0.001 0.000 0.571 99 G HA3 -0.212 3.749 3.960 0.001 0.000 0.571 99 G C 0.795 175.135 174.900 -0.934 0.000 1.370 99 G CA -0.116 44.679 45.100 -0.508 0.000 0.856 99 G HN 1.043 nan 8.290 nan 0.000 0.538 100 c N 0.013 117.946 118.600 -1.111 0.000 2.436 100 c HA 0.228 4.799 4.570 0.001 0.000 0.277 100 c C 1.516 175.453 174.090 -0.256 0.000 1.241 100 c CA 1.846 57.750 56.329 -0.709 0.000 1.721 100 c CB -1.009 41.318 42.510 -0.305 0.000 2.043 100 c HN 0.606 nan 8.230 nan 0.000 0.472 101 R N 0.451 120.845 120.500 -0.175 0.000 2.513 101 R HA 0.332 4.673 4.340 0.001 0.000 0.283 101 R C -2.825 173.428 176.300 -0.079 0.000 1.535 101 R CA -1.363 54.689 56.100 -0.080 0.000 1.315 101 R CB 1.218 31.524 30.300 0.010 0.000 1.163 101 R HN 0.338 nan 8.270 nan 0.000 0.573 102 P HA -0.091 nan 4.420 nan 0.000 0.272 102 P C -0.790 176.537 177.300 0.046 0.000 1.230 102 P CA -0.294 62.776 63.100 -0.051 0.000 0.788 102 P CB 0.426 32.053 31.700 -0.121 0.000 0.949 103 Y N 1.348 121.634 120.300 -0.023 0.000 2.610 103 Y HA 0.040 4.590 4.550 0.000 0.000 0.332 103 Y C 1.589 177.572 175.900 0.140 0.000 1.201 103 Y CA 0.453 58.588 58.100 0.059 0.000 1.465 103 Y CB 0.316 38.865 38.460 0.149 0.000 1.283 103 Y HN 0.340 nan 8.280 nan 0.000 0.563 104 S N 4.092 119.643 115.700 -0.249 0.000 2.556 104 S HA 0.277 4.748 4.470 0.001 0.000 0.216 104 S C 0.128 174.667 174.600 -0.101 0.000 0.970 104 S CA -0.139 58.005 58.200 -0.093 0.000 0.912 104 S CB -0.358 62.764 63.200 -0.129 0.000 0.790 104 S HN 0.482 nan 8.310 nan 0.000 0.504 105 I N 2.992 123.247 120.570 -0.526 0.000 2.321 105 I HA 0.405 4.576 4.170 0.001 0.000 0.291 105 I C -2.652 173.200 176.117 -0.440 0.000 0.998 105 I CA -2.794 58.243 61.300 -0.439 0.000 1.227 105 I CB 1.508 39.224 38.000 -0.474 0.000 1.368 105 I HN -0.060 nan 8.210 nan 0.000 0.466 106 P HA 0.041 nan 4.420 nan 0.000 0.265 106 P C -2.349 174.698 177.300 -0.422 0.000 1.187 106 P CA -0.659 61.791 63.100 -1.082 0.000 0.766 106 P CB -0.229 30.995 31.700 -0.793 0.000 0.820 107 P HA 0.092 nan 4.420 nan 0.000 0.274 107 P C -0.628 176.600 177.300 -0.120 0.000 1.237 107 P CA -0.007 63.050 63.100 -0.070 0.000 0.793 107 P CB 0.560 32.273 31.700 0.021 0.000 0.977 108 c N -1.091 117.436 118.600 -0.121 0.000 3.336 108 c HA 0.531 5.102 4.570 0.001 0.000 0.339 108 c C -0.627 173.313 174.090 -0.249 0.000 1.468 108 c CA -0.908 55.285 56.329 -0.227 0.000 1.287 108 c CB 1.281 43.582 42.510 -0.348 0.000 1.682 108 c HN 0.413 nan 8.230 nan 0.000 0.451 109 E N 1.201 121.243 120.200 -0.264 0.000 2.152 109 E HA 0.270 4.621 4.350 0.001 0.000 0.285 109 E C -0.553 175.831 176.600 -0.360 0.000 1.043 109 E CA 0.141 56.434 56.400 -0.179 0.000 0.839 109 E CB 0.276 29.912 29.700 -0.107 0.000 1.069 109 E HN 0.638 nan 8.360 nan 0.000 0.399 110 H N 3.858 122.821 119.070 -0.180 0.000 2.787 110 H HA 0.107 4.664 4.556 0.001 0.000 0.275 110 H C 0.130 175.355 175.328 -0.172 0.000 1.183 110 H CA -0.266 55.526 56.048 -0.426 0.000 1.290 110 H CB 0.127 29.561 29.762 -0.547 0.000 1.438 110 H HN 0.588 nan 8.280 nan 0.000 0.487 111 H N -0.147 118.883 119.070 -0.067 0.000 2.861 111 H HA -0.160 4.395 4.556 -0.001 0.000 0.289 111 H C 0.109 175.509 175.328 0.120 0.000 1.176 111 H CA 0.948 57.016 56.048 0.034 0.000 1.146 111 H CB -1.918 27.893 29.762 0.081 0.000 1.330 111 H HN 0.434 nan 8.280 nan 0.000 0.379 112 V N -3.274 116.723 119.914 0.138 0.000 3.188 112 V HA 0.596 4.716 4.120 0.001 0.000 0.305 112 V C 0.022 176.143 176.094 0.044 0.000 1.232 112 V CA -1.308 61.062 62.300 0.115 0.000 1.043 112 V CB 2.710 34.631 31.823 0.163 0.000 1.068 112 V HN 0.055 nan 8.190 nan 0.000 0.439 113 N N 0.774 119.494 118.700 0.032 0.000 2.509 113 N HA 0.869 5.610 4.740 0.001 0.000 0.287 113 N C 0.100 175.620 175.510 0.017 0.000 1.121 113 N CA 0.641 53.697 53.050 0.010 0.000 0.977 113 N CB 1.888 40.378 38.487 0.006 0.000 1.167 113 N HN 1.381 nan 8.380 nan 0.000 0.476 114 G N -1.095 107.708 108.800 0.005 0.000 2.489 114 G HA2 0.161 4.122 3.960 0.001 0.000 0.305 114 G HA3 0.161 4.122 3.960 0.001 0.000 0.305 114 G C 0.192 175.093 174.900 0.002 0.000 1.311 114 G CA -0.152 44.956 45.100 0.013 0.000 0.813 114 G HN 0.377 nan 8.290 nan 0.000 0.480 115 S N -1.051 114.654 115.700 0.009 0.000 2.496 115 S HA 0.169 4.640 4.470 0.001 0.000 0.224 115 S C 1.086 175.683 174.600 -0.005 0.000 0.996 115 S CA 0.273 58.476 58.200 0.005 0.000 0.927 115 S CB 0.013 63.222 63.200 0.014 0.000 0.774 115 S HN 0.507 nan 8.310 nan 0.000 0.524 116 R N 1.926 122.420 120.500 -0.010 0.000 2.577 116 R HA 0.451 4.791 4.340 0.001 0.000 0.269 116 R C -2.768 173.496 176.300 -0.059 0.000 1.084 116 R CA -2.082 54.000 56.100 -0.030 0.000 1.163 116 R CB -0.003 30.278 30.300 -0.032 0.000 1.100 116 R HN 0.185 nan 8.270 nan 0.000 0.547 117 P HA 0.081 nan 4.420 nan 0.000 0.272 117 P C -2.442 174.774 177.300 -0.141 0.000 1.223 117 P CA -1.154 61.888 63.100 -0.098 0.000 0.784 117 P CB 0.286 31.925 31.700 -0.101 0.000 0.923 118 P HA 0.017 nan 4.420 nan 0.000 0.271 118 P C -0.443 176.701 177.300 -0.259 0.000 1.218 118 P CA -0.010 62.970 63.100 -0.199 0.000 0.780 118 P CB 0.453 32.057 31.700 -0.160 0.000 0.901 119 c N 2.418 120.787 118.600 -0.385 0.000 2.689 119 c HA 0.348 4.918 4.570 0.001 0.000 0.409 119 c C 1.314 175.216 174.090 -0.313 0.000 1.293 119 c CA 0.269 56.340 56.329 -0.429 0.000 2.136 119 c CB -0.418 41.673 42.510 -0.698 0.000 2.719 119 c HN 0.658 nan 8.230 nan 0.000 0.644 120 T N -0.436 113.970 114.554 -0.246 0.000 2.856 120 T HA 0.528 4.878 4.350 0.001 0.000 0.283 120 T C 0.996 175.601 174.700 -0.159 0.000 1.008 120 T CA 0.012 62.005 62.100 -0.179 0.000 0.997 120 T CB 1.713 70.499 68.868 -0.136 0.000 0.992 120 T HN 0.794 nan 8.240 nan 0.000 0.454 121 G N 0.725 109.448 108.800 -0.129 0.000 2.448 121 G HA2 -0.003 3.958 3.960 0.001 0.000 0.219 121 G HA3 -0.003 3.958 3.960 0.001 0.000 0.219 121 G C 0.334 175.189 174.900 -0.075 0.000 1.127 121 G CA 0.176 45.216 45.100 -0.100 0.000 0.766 121 G HN 0.819 nan 8.290 nan 0.000 0.552 122 E N 0.234 120.390 120.200 -0.074 0.000 2.194 122 E HA 0.501 4.852 4.350 0.001 0.000 0.284 122 E C -0.094 176.469 176.600 -0.062 0.000 1.035 122 E CA -0.240 56.125 56.400 -0.058 0.000 0.836 122 E CB 1.302 30.969 29.700 -0.054 0.000 1.070 122 E HN 0.183 nan 8.360 nan 0.000 0.401 123 G N 3.256 112.028 108.800 -0.047 0.000 2.728 123 G HA2 0.161 4.122 3.960 0.001 0.000 0.294 123 G HA3 0.161 4.122 3.960 0.001 0.000 0.294 123 G C -1.243 173.640 174.900 -0.028 0.000 1.398 123 G CA -0.737 44.336 45.100 -0.046 0.000 1.183 123 G HN 0.333 nan 8.290 nan 0.000 0.578 124 D N 1.510 121.890 120.400 -0.033 0.000 2.225 124 D HA 0.391 5.032 4.640 0.001 0.000 0.249 124 D C 0.511 176.800 176.300 -0.017 0.000 1.052 124 D CA 0.141 54.128 54.000 -0.022 0.000 0.909 124 D CB 1.610 42.394 40.800 -0.026 0.000 1.186 124 D HN 0.214 nan 8.370 nan 0.000 0.431 125 T N 3.054 117.608 114.554 0.000 0.000 2.853 125 T HA 0.221 4.572 4.350 0.001 0.000 0.298 125 T C -1.924 172.769 174.700 -0.012 0.000 0.978 125 T CA -0.776 61.331 62.100 0.011 0.000 1.152 125 T CB 0.441 69.328 68.868 0.032 0.000 0.914 125 T HN 0.131 nan 8.240 nan 0.000 0.539 126 P HA 0.214 nan 4.420 nan 0.000 0.273 126 P C 0.077 177.360 177.300 -0.028 0.000 1.250 126 P CA -0.611 62.463 63.100 -0.043 0.000 0.793 126 P CB 0.572 32.228 31.700 -0.073 0.000 1.011 127 K N 0.017 120.398 120.400 -0.032 0.000 2.258 127 K HA 0.157 4.478 4.320 0.001 0.000 0.264 127 K C -0.066 176.516 176.600 -0.029 0.000 1.007 127 K CA -0.216 56.054 56.287 -0.028 0.000 0.941 127 K CB 0.309 32.790 32.500 -0.032 0.000 0.966 127 K HN 0.469 nan 8.250 nan 0.000 0.480 128 c N 2.906 121.491 118.600 -0.025 0.000 2.289 128 c HA 0.197 4.768 4.570 0.001 0.000 0.340 128 c C 0.394 174.446 174.090 -0.063 0.000 1.152 128 c CA -0.269 56.045 56.329 -0.024 0.000 1.650 128 c CB -1.311 41.199 42.510 -0.001 0.000 2.203 128 c HN 0.622 nan 8.230 nan 0.000 0.511 129 S N 5.198 120.841 115.700 -0.094 0.000 2.448 129 S HA 0.397 4.868 4.470 0.001 0.000 0.320 129 S C 0.203 174.604 174.600 -0.333 0.000 1.071 129 S CA -0.495 57.613 58.200 -0.152 0.000 1.113 129 S CB 0.181 63.318 63.200 -0.104 0.000 0.972 129 S HN 0.841 nan 8.310 nan 0.000 0.465 130 K N 3.946 124.048 120.400 -0.497 0.000 3.006 130 K HA 0.152 4.473 4.320 0.001 0.000 0.262 130 K C 0.108 176.204 176.600 -0.840 0.000 1.289 130 K CA -0.139 55.426 56.287 -1.204 0.000 1.245 130 K CB -0.314 31.706 32.500 -0.801 0.000 1.614 130 K HN 0.734 nan 8.250 nan 0.000 0.322 131 T N -3.244 111.045 114.554 -0.442 0.000 2.883 131 T HA 0.421 4.772 4.350 0.001 0.000 0.301 131 T C -0.091 174.655 174.700 0.075 0.000 1.158 131 T CA -0.891 61.164 62.100 -0.074 0.000 1.007 131 T CB 1.176 70.014 68.868 -0.051 0.000 1.186 131 T HN 0.123 nan 8.240 nan 0.000 0.499 132 c N 1.858 120.549 118.600 0.153 0.000 2.349 132 c HA 0.680 5.251 4.570 0.001 0.000 0.361 132 c C 0.900 175.047 174.090 0.095 0.000 1.189 132 c CA -0.816 55.602 56.329 0.149 0.000 2.155 132 c CB 0.698 43.376 42.510 0.280 0.000 2.336 132 c HN 1.107 nan 8.230 nan 0.000 0.540 133 E N 2.571 122.803 120.200 0.052 0.000 2.438 133 E HA 0.187 4.538 4.350 0.001 0.000 0.261 133 E C -2.382 174.283 176.600 0.109 0.000 1.103 133 E CA -0.647 55.782 56.400 0.048 0.000 0.959 133 E CB -0.223 29.484 29.700 0.011 0.000 0.958 133 E HN 0.428 nan 8.360 nan 0.000 0.447 134 P HA 0.028 nan 4.420 nan 0.000 0.268 134 P C 0.677 178.045 177.300 0.114 0.000 1.204 134 P CA 0.782 63.936 63.100 0.090 0.000 0.768 134 P CB 0.958 32.697 31.700 0.065 0.000 0.842 135 G N 1.738 110.598 108.800 0.101 0.000 2.241 135 G HA2 -0.284 3.676 3.960 0.001 0.000 0.244 135 G HA3 -0.284 3.676 3.960 0.001 0.000 0.244 135 G C -0.188 174.781 174.900 0.114 0.000 0.998 135 G CA -0.002 45.153 45.100 0.090 0.000 0.621 135 G HN 0.614 nan 8.290 nan 0.000 0.519 136 Y N 2.405 122.730 120.300 0.041 0.000 2.299 136 Y HA 0.617 5.168 4.550 0.002 0.000 0.326 136 Y C 0.237 176.160 175.900 0.040 0.000 1.164 136 Y CA 0.155 58.280 58.100 0.042 0.000 1.234 136 Y CB 1.436 39.925 38.460 0.048 0.000 1.219 136 Y HN 0.168 nan 8.280 nan 0.000 0.497 137 S N 7.207 122.400 115.700 -0.844 0.000 2.548 137 S HA 0.506 4.977 4.470 0.001 0.000 0.286 137 S C -2.577 171.521 174.600 -0.836 0.000 1.098 137 S CA -1.203 56.664 58.200 -0.554 0.000 0.930 137 S CB 2.078 65.109 63.200 -0.282 0.000 1.070 137 S HN 0.614 nan 8.310 nan 0.000 0.480 138 P HA 0.289 nan 4.420 nan 0.000 0.323 138 P C -0.171 177.157 177.300 0.047 0.000 1.309 138 P CA -0.465 62.577 63.100 -0.097 0.000 0.739 138 P CB 0.121 31.798 31.700 -0.039 0.000 1.454 139 S N -1.780 113.965 115.700 0.076 0.000 2.589 139 S HA -0.048 4.423 4.470 0.001 0.000 0.265 139 S C 1.306 176.023 174.600 0.195 0.000 1.342 139 S CA -0.251 58.034 58.200 0.141 0.000 1.005 139 S CB -0.480 62.786 63.200 0.110 0.000 0.909 139 S HN 0.495 nan 8.310 nan 0.000 0.555 140 Y N 1.749 122.109 120.300 0.100 0.000 2.081 140 Y HA -0.223 4.328 4.550 0.001 0.000 0.280 140 Y C 2.562 178.503 175.900 0.068 0.000 1.163 140 Y CA 2.445 60.597 58.100 0.086 0.000 1.135 140 Y CB -0.417 38.080 38.460 0.061 0.000 0.970 140 Y HN 0.871 nan 8.280 nan 0.000 0.498 141 K N 0.321 120.818 120.400 0.163 0.000 2.063 141 K HA -0.235 4.086 4.320 0.001 0.000 0.208 141 K C 1.811 178.409 176.600 -0.003 0.000 1.048 141 K CA 2.144 58.468 56.287 0.063 0.000 0.928 141 K CB -0.280 32.301 32.500 0.134 0.000 0.713 141 K HN 0.526 nan 8.250 nan 0.000 0.442 142 E N -0.002 120.211 120.200 0.022 0.000 2.347 142 E HA -0.147 4.203 4.350 0.001 0.000 0.196 142 E C 0.918 177.496 176.600 -0.035 0.000 1.008 142 E CA 0.889 57.290 56.400 0.003 0.000 0.852 142 E CB 0.077 29.785 29.700 0.014 0.000 0.783 142 E HN 0.351 nan 8.360 nan 0.000 0.505 143 D N 0.387 120.765 120.400 -0.036 0.000 2.339 143 D HA -0.019 4.622 4.640 0.001 0.000 0.217 143 D C -0.099 176.117 176.300 -0.140 0.000 1.050 143 D CA 0.168 54.158 54.000 -0.017 0.000 0.856 143 D CB 0.303 41.188 40.800 0.143 0.000 0.922 143 D HN -0.212 nan 8.370 nan 0.000 0.518 144 K N 0.636 120.894 120.400 -0.236 0.000 2.368 144 K HA 0.136 4.456 4.320 0.001 0.000 0.282 144 K C -0.714 175.667 176.600 -0.364 0.000 1.035 144 K CA -0.013 56.072 56.287 -0.337 0.000 0.973 144 K CB 0.631 32.866 32.500 -0.441 0.000 0.957 144 K HN 0.287 nan 8.250 nan 0.000 0.474 145 H N 1.873 120.808 119.070 -0.226 0.000 2.511 145 H HA 0.320 4.876 4.556 0.001 0.000 0.328 145 H C -0.720 174.555 175.328 -0.089 0.000 1.044 145 H CA -0.369 55.673 56.048 -0.010 0.000 1.212 145 H CB 0.494 30.315 29.762 0.098 0.000 1.428 145 H HN 0.304 nan 8.280 nan 0.000 0.483 146 F N 0.947 120.905 119.950 0.013 0.000 2.425 146 F HA 0.517 5.045 4.527 0.001 0.000 0.331 146 F C 1.249 176.598 175.800 -0.752 0.000 1.085 146 F CA -0.636 57.181 58.000 -0.304 0.000 1.028 146 F CB 1.523 40.364 39.000 -0.264 0.000 1.177 146 F HN 0.579 nan 8.300 nan 0.000 0.487 147 G N -0.040 107.908 108.800 -1.421 0.000 2.412 147 G HA2 0.379 4.339 3.960 0.001 0.000 0.318 147 G HA3 0.379 4.339 3.960 0.001 0.000 0.318 147 G C -0.421 174.042 174.900 -0.727 0.000 1.146 147 G CA -0.403 43.515 45.100 -1.970 0.000 0.882 147 G HN 0.883 nan 8.290 nan 0.000 0.501 148 c N 0.615 118.932 118.600 -0.471 0.000 3.183 148 c HA 0.586 5.156 4.570 0.001 0.000 0.285 148 c C 0.975 174.999 174.090 -0.111 0.000 1.313 148 c CA 0.131 56.330 56.329 -0.215 0.000 1.711 148 c CB -1.672 40.754 42.510 -0.139 0.000 2.135 148 c HN 0.891 nan 8.230 nan 0.000 0.651 149 S N -0.814 114.829 115.700 -0.095 0.000 2.543 149 S HA 0.604 5.074 4.470 0.001 0.000 0.274 149 S C -1.083 173.571 174.600 0.091 0.000 1.149 149 S CA -0.311 57.924 58.200 0.057 0.000 0.866 149 S CB 1.516 64.817 63.200 0.169 0.000 1.111 149 S HN 0.127 nan 8.310 nan 0.000 0.457 150 S N 1.745 117.518 115.700 0.121 0.000 2.736 150 S HA 0.791 5.261 4.470 0.001 0.000 0.285 150 S C -1.367 173.264 174.600 0.052 0.000 1.163 150 S CA -0.615 57.626 58.200 0.067 0.000 1.025 150 S CB 0.293 63.610 63.200 0.195 0.000 1.030 150 S HN 1.282 nan 8.310 nan 0.000 0.486 151 Y N 0.578 120.862 120.300 -0.027 0.000 2.644 151 Y HA 0.839 5.390 4.550 0.001 0.000 0.338 151 Y C -0.664 175.159 175.900 -0.128 0.000 1.119 151 Y CA -1.307 56.756 58.100 -0.061 0.000 1.060 151 Y CB 0.796 39.224 38.460 -0.053 0.000 1.294 151 Y HN 0.346 nan 8.280 nan 0.000 0.472 152 S N 1.058 116.853 115.700 0.158 0.000 2.478 152 S HA 0.629 5.099 4.470 0.001 0.000 0.312 152 S C -0.912 173.741 174.600 0.089 0.000 1.094 152 S CA -0.807 57.421 58.200 0.046 0.000 1.081 152 S CB 1.485 64.692 63.200 0.011 0.000 1.007 152 S HN 0.557 nan 8.310 nan 0.000 0.475 153 V N 2.820 122.761 119.914 0.046 0.000 2.546 153 V HA 0.547 4.668 4.120 0.001 0.000 0.284 153 V C 0.826 176.920 176.094 -0.001 0.000 1.050 153 V CA -0.807 61.512 62.300 0.032 0.000 0.981 153 V CB 0.981 32.814 31.823 0.017 0.000 0.990 153 V HN 1.032 nan 8.190 nan 0.000 0.474 154 A N 3.501 126.320 122.820 -0.002 0.000 2.448 154 A HA 0.120 4.441 4.320 0.001 0.000 0.239 154 A C 0.840 178.425 177.584 0.001 0.000 1.080 154 A CA -0.126 51.909 52.037 -0.003 0.000 0.779 154 A CB -0.114 18.883 19.000 -0.005 0.000 1.026 154 A HN 0.844 nan 8.150 nan 0.000 0.499 155 N N 2.062 120.768 118.700 0.009 0.000 2.971 155 N HA -0.021 4.720 4.740 0.001 0.000 0.294 155 N C -0.886 174.644 175.510 0.033 0.000 1.210 155 N CA 0.221 53.285 53.050 0.024 0.000 1.157 155 N CB -0.694 37.811 38.487 0.030 0.000 1.450 155 N HN 0.616 nan 8.380 nan 0.000 0.527 156 N N 1.402 120.122 118.700 0.034 0.000 2.533 156 N HA 0.003 4.743 4.740 0.001 0.000 0.289 156 N C 0.586 176.129 175.510 0.054 0.000 1.103 156 N CA -0.250 52.819 53.050 0.032 0.000 0.877 156 N CB 1.216 39.706 38.487 0.006 0.000 1.419 156 N HN 0.353 nan 8.380 nan 0.000 0.517 157 E N 2.700 122.950 120.200 0.083 0.000 2.086 157 E HA -0.279 4.072 4.350 0.001 0.000 0.205 157 E C 0.598 177.205 176.600 0.012 0.000 1.027 157 E CA 1.768 58.243 56.400 0.125 0.000 0.830 157 E CB 0.337 30.046 29.700 0.015 0.000 0.751 157 E HN 0.371 nan 8.360 nan 0.000 0.456 158 K N 0.747 121.105 120.400 -0.070 0.000 2.057 158 K HA -0.127 4.194 4.320 0.001 0.000 0.207 158 K C 2.003 178.546 176.600 -0.095 0.000 1.049 158 K CA 1.643 57.852 56.287 -0.130 0.000 0.931 158 K CB -0.198 32.234 32.500 -0.113 0.000 0.714 158 K HN 0.254 nan 8.250 nan 0.000 0.440 159 E N -0.302 119.872 120.200 -0.044 0.000 2.110 159 E HA -0.155 4.196 4.350 0.001 0.000 0.193 159 E C 1.683 178.279 176.600 -0.008 0.000 0.988 159 E CA 0.937 57.321 56.400 -0.027 0.000 0.804 159 E CB -0.087 29.602 29.700 -0.019 0.000 0.745 159 E HN 0.107 nan 8.360 nan 0.000 0.458 160 I N 0.544 121.122 120.570 0.013 0.000 2.252 160 I HA -0.243 3.928 4.170 0.001 0.000 0.245 160 I C 2.225 178.376 176.117 0.058 0.000 1.102 160 I CA 1.405 62.717 61.300 0.020 0.000 1.385 160 I CB -0.498 37.492 38.000 -0.017 0.000 1.064 160 I HN 0.142 nan 8.210 nan 0.000 0.414 161 M N -0.106 119.487 119.600 -0.011 0.000 2.117 161 M HA -0.170 4.311 4.480 0.001 0.000 0.262 161 M C 2.394 178.645 176.300 -0.082 0.000 1.065 161 M CA 1.971 57.092 55.300 -0.298 0.000 1.114 161 M CB -0.526 31.505 32.600 -0.949 0.000 1.361 161 M HN 0.268 nan 8.290 nan 0.000 0.408 162 A N -0.004 122.777 122.820 -0.064 0.000 1.933 162 A HA -0.206 4.114 4.320 0.001 0.000 0.218 162 A C 1.954 179.625 177.584 0.146 0.000 1.175 162 A CA 2.089 54.145 52.037 0.032 0.000 0.628 162 A CB -0.636 18.355 19.000 -0.014 0.000 0.814 162 A HN 0.463 nan 8.150 nan 0.000 0.444 163 E N 0.418 120.688 120.200 0.117 0.000 2.051 163 E HA -0.133 4.217 4.350 0.001 0.000 0.192 163 E C 1.680 178.413 176.600 0.221 0.000 0.991 163 E CA 1.557 58.049 56.400 0.152 0.000 0.799 163 E CB -0.418 29.352 29.700 0.116 0.000 0.748 163 E HN 0.629 nan 8.360 nan 0.000 0.449 164 I N -0.263 120.453 120.570 0.243 0.000 2.202 164 I HA -0.248 3.922 4.170 0.001 0.000 0.242 164 I C 2.168 178.474 176.117 0.314 0.000 1.091 164 I CA 1.379 62.871 61.300 0.321 0.000 1.368 164 I CB -0.450 37.810 38.000 0.433 0.000 1.058 164 I HN 0.190 nan 8.210 nan 0.000 0.410 165 Y N 1.713 122.011 120.300 -0.003 0.000 2.151 165 Y HA -0.354 4.196 4.550 0.001 0.000 0.284 165 Y C 2.634 178.629 175.900 0.158 0.000 1.166 165 Y CA 2.118 60.059 58.100 -0.266 0.000 1.163 165 Y CB -0.044 38.337 38.460 -0.132 0.000 0.974 165 Y HN 0.017 nan 8.280 nan 0.000 0.511 166 K N -0.476 120.129 120.400 0.341 0.000 2.099 166 K HA -0.023 4.298 4.320 0.001 0.000 0.203 166 K C 1.121 177.965 176.600 0.406 0.000 1.047 166 K CA 1.466 57.949 56.287 0.327 0.000 0.963 166 K CB -0.078 32.595 32.500 0.289 0.000 0.759 166 K HN 0.396 nan 8.250 nan 0.000 0.451 167 N N -0.545 118.381 118.700 0.376 0.000 2.220 167 N HA 0.153 4.893 4.740 0.001 0.000 0.195 167 N C -0.275 175.393 175.510 0.264 0.000 1.123 167 N CA 0.095 53.384 53.050 0.398 0.000 0.874 167 N CB 1.472 40.137 38.487 0.297 0.000 0.995 167 N HN 0.329 nan 8.380 nan 0.000 0.498 168 G N 1.063 109.992 108.800 0.216 0.000 2.566 168 G HA2 -0.157 3.804 3.960 0.001 0.000 0.599 168 G HA3 -0.157 3.804 3.960 0.001 0.000 0.599 168 G C -2.962 172.049 174.900 0.185 0.000 1.292 168 G CA -1.282 43.824 45.100 0.010 0.000 0.922 168 G HN -0.152 nan 8.290 nan 0.000 0.514 169 P HA 0.373 nan 4.420 nan 0.000 0.266 169 P C 0.492 177.876 177.300 0.142 0.000 1.193 169 P CA 0.478 63.688 63.100 0.183 0.000 0.770 169 P CB 0.905 32.697 31.700 0.154 0.000 0.836 170 V N -0.742 119.231 119.914 0.098 0.000 3.158 170 V HA 0.615 4.735 4.120 0.001 0.000 0.315 170 V C -0.412 175.714 176.094 0.053 0.000 1.148 170 V CA -0.989 61.321 62.300 0.016 0.000 1.042 170 V CB 1.900 33.673 31.823 -0.083 0.000 1.101 170 V HN 0.452 nan 8.190 nan 0.000 0.448 171 E N -0.180 120.043 120.200 0.039 0.000 2.191 171 E HA 0.722 5.072 4.350 0.001 0.000 0.274 171 E C -0.260 176.337 176.600 -0.006 0.000 0.948 171 E CA -0.181 56.282 56.400 0.105 0.000 0.802 171 E CB 1.829 31.732 29.700 0.337 0.000 1.137 171 E HN 1.220 nan 8.360 nan 0.000 0.397 172 G N 1.158 109.958 108.800 -0.000 0.000 2.866 172 G HA2 0.779 4.740 3.960 0.001 0.000 0.289 172 G HA3 0.779 4.740 3.960 0.001 0.000 0.289 172 G C -1.621 173.306 174.900 0.046 0.000 1.396 172 G CA -0.286 44.803 45.100 -0.019 0.000 0.848 172 G HN 0.665 nan 8.290 nan 0.000 0.515 173 A N -1.019 121.851 122.820 0.083 0.000 2.594 173 A HA 0.913 5.234 4.320 0.001 0.000 0.295 173 A C -1.313 176.411 177.584 0.232 0.000 1.071 173 A CA -0.583 51.527 52.037 0.122 0.000 0.685 173 A CB 1.419 20.447 19.000 0.047 0.000 1.285 173 A HN 2.091 nan 8.150 nan 0.000 0.405 174 F N -0.921 118.999 119.950 -0.049 0.000 2.686 174 F HA 0.796 5.325 4.527 0.004 0.000 0.311 174 F C -0.419 175.322 175.800 -0.099 0.000 1.128 174 F CA -1.005 56.966 58.000 -0.049 0.000 0.946 174 F CB 1.010 39.996 39.000 -0.023 0.000 1.336 174 F HN 0.338 nan 8.300 nan 0.000 0.457 175 S N 1.419 117.031 115.700 -0.146 0.000 2.474 175 S HA 0.544 5.015 4.470 0.001 0.000 0.276 175 S C -0.478 173.811 174.600 -0.520 0.000 1.227 175 S CA -0.603 57.381 58.200 -0.361 0.000 1.050 175 S CB 0.975 64.031 63.200 -0.239 0.000 0.939 175 S HN 0.530 nan 8.310 nan 0.000 0.490 176 V N 5.093 124.584 119.914 -0.705 0.000 2.407 176 V HA 0.362 4.482 4.120 0.001 0.000 0.278 176 V C -0.801 175.009 176.094 -0.473 0.000 1.037 176 V CA -0.450 61.506 62.300 -0.573 0.000 0.900 176 V CB 0.184 31.664 31.823 -0.572 0.000 0.983 176 V HN 0.756 nan 8.190 nan 0.000 0.459 177 Y N 1.846 122.108 120.300 -0.063 0.000 2.528 177 Y HA 0.265 4.814 4.550 -0.000 0.000 0.335 177 Y C 1.694 177.683 175.900 0.148 0.000 1.093 177 Y CA -0.075 58.027 58.100 0.004 0.000 1.134 177 Y CB 1.919 40.313 38.460 -0.110 0.000 1.253 177 Y HN 0.678 nan 8.280 nan 0.000 0.478 178 S N -0.516 115.357 115.700 0.288 0.000 2.420 178 S HA -0.250 4.220 4.470 0.001 0.000 0.237 178 S C 1.300 176.063 174.600 0.272 0.000 1.023 178 S CA 1.835 60.163 58.200 0.214 0.000 0.991 178 S CB -0.492 62.805 63.200 0.162 0.000 0.792 178 S HN 0.867 nan 8.310 nan 0.000 0.488 179 D N 0.583 121.220 120.400 0.395 0.000 2.310 179 D HA -0.128 4.513 4.640 0.001 0.000 0.212 179 D C 1.487 178.073 176.300 0.477 0.000 0.965 179 D CA 0.506 54.751 54.000 0.409 0.000 0.879 179 D CB -0.873 40.195 40.800 0.446 0.000 0.921 179 D HN 0.573 nan 8.370 nan 0.000 0.510 180 F N 1.278 121.412 119.950 0.306 0.000 2.259 180 F HA 0.088 4.614 4.527 -0.001 0.000 0.298 180 F C 1.973 177.893 175.800 0.200 0.000 1.088 180 F CA 0.591 58.604 58.000 0.022 0.000 1.358 180 F CB -0.049 38.787 39.000 -0.273 0.000 1.040 180 F HN -0.145 nan 8.300 nan 0.000 0.505 181 L N 0.206 121.534 121.223 0.175 0.000 2.187 181 L HA -0.217 4.124 4.340 0.001 0.000 0.213 181 L C 1.726 178.733 176.870 0.229 0.000 1.100 181 L CA 1.037 55.946 54.840 0.115 0.000 0.765 181 L CB -0.720 41.214 42.059 -0.210 0.000 0.904 181 L HN 0.241 nan 8.230 nan 0.000 0.437 182 L N -1.607 119.688 121.223 0.120 0.000 2.653 182 L HA 0.088 4.428 4.340 0.001 0.000 0.231 182 L C 0.522 177.352 176.870 -0.067 0.000 1.153 182 L CA -0.621 54.252 54.840 0.055 0.000 0.933 182 L CB -0.425 41.670 42.059 0.061 0.000 1.175 182 L HN 0.107 nan 8.230 nan 0.000 0.473 183 Y N 1.443 121.587 120.300 -0.259 0.000 2.811 183 Y HA -0.193 4.357 4.550 0.000 0.000 0.334 183 Y C 1.097 176.702 175.900 -0.491 0.000 1.247 183 Y CA 0.979 58.864 58.100 -0.358 0.000 1.526 183 Y CB 0.557 38.680 38.460 -0.562 0.000 1.284 183 Y HN -0.065 nan 8.280 nan 0.000 0.586 184 K N 2.047 121.787 120.400 -1.100 0.000 2.567 184 K HA 0.242 4.563 4.320 0.001 0.000 0.199 184 K C -0.761 175.295 176.600 -0.906 0.000 1.412 184 K CA 0.815 56.624 56.287 -0.798 0.000 1.020 184 K CB 0.615 32.856 32.500 -0.432 0.000 1.487 184 K HN 0.684 nan 8.250 nan 0.000 0.531 185 S N -1.861 113.184 115.700 -1.091 0.000 2.661 185 S HA 0.713 5.184 4.470 0.001 0.000 0.268 185 S C 0.130 174.542 174.600 -0.314 0.000 1.162 185 S CA -0.476 57.387 58.200 -0.562 0.000 0.817 185 S CB 0.966 64.011 63.200 -0.259 0.000 1.141 185 S HN 0.608 nan 8.310 nan 0.000 0.477 186 G N -0.610 108.170 108.800 -0.033 0.000 2.741 186 G HA2 0.003 3.963 3.960 0.001 0.000 0.222 186 G HA3 0.003 3.963 3.960 0.001 0.000 0.222 186 G C -0.793 174.238 174.900 0.218 0.000 1.364 186 G CA -0.436 44.697 45.100 0.056 0.000 0.866 186 G HN 1.733 nan 8.290 nan 0.000 0.555 187 V N 1.104 121.120 119.914 0.170 0.000 2.348 187 V HA 0.427 4.548 4.120 0.001 0.000 0.270 187 V C 0.374 176.648 176.094 0.301 0.000 1.037 187 V CA -0.256 62.171 62.300 0.212 0.000 0.872 187 V CB 0.886 32.795 31.823 0.143 0.000 1.002 187 V HN 0.839 nan 8.190 nan 0.000 0.464 188 Y N 5.302 125.802 120.300 0.333 0.000 2.526 188 Y HA 0.283 4.833 4.550 0.000 0.000 0.330 188 Y C 0.366 176.416 175.900 0.249 0.000 1.156 188 Y CA 0.450 58.767 58.100 0.360 0.000 1.419 188 Y CB 0.419 39.135 38.460 0.427 0.000 1.250 188 Y HN 0.620 nan 8.280 nan 0.000 0.540 189 Q N 4.865 124.265 119.800 -0.666 0.000 2.271 189 Q HA 0.099 4.440 4.340 0.001 0.000 0.268 189 Q C -1.605 174.039 176.000 -0.593 0.000 1.021 189 Q CA -1.083 54.352 55.803 -0.613 0.000 0.802 189 Q CB 1.527 30.053 28.738 -0.353 0.000 1.282 189 Q HN 0.786 nan 8.270 nan 0.000 0.431 190 H N 2.117 121.050 119.070 -0.228 0.000 2.975 190 H HA 0.174 4.730 4.556 0.000 0.000 0.303 190 H C 0.386 175.704 175.328 -0.016 0.000 1.023 190 H CA 0.437 56.464 56.048 -0.035 0.000 1.473 190 H CB 0.595 30.424 29.762 0.112 0.000 1.498 190 H HN 0.435 nan 8.280 nan 0.000 0.549 191 V N 1.189 120.877 119.914 -0.377 0.000 3.431 191 V HA 0.350 4.471 4.120 0.001 0.000 0.255 191 V C 0.477 176.350 176.094 -0.368 0.000 1.403 191 V CA 0.499 62.570 62.300 -0.381 0.000 1.101 191 V CB 0.220 31.958 31.823 -0.141 0.000 0.891 191 V HN 0.625 nan 8.190 nan 0.000 0.446 192 S N -1.183 114.418 115.700 -0.166 0.000 2.615 192 S HA 0.751 5.222 4.470 0.001 0.000 0.269 192 S C -0.405 174.358 174.600 0.273 0.000 1.161 192 S CA 0.464 58.680 58.200 0.026 0.000 0.817 192 S CB 1.235 64.461 63.200 0.044 0.000 1.131 192 S HN 2.311 nan 8.310 nan 0.000 0.467 193 G N 1.929 110.878 108.800 0.248 0.000 2.674 193 G HA2 0.087 4.048 3.960 0.001 0.000 0.686 193 G HA3 0.087 4.048 3.960 0.001 0.000 0.686 193 G C -0.932 174.177 174.900 0.349 0.000 1.195 193 G CA -0.258 45.017 45.100 0.292 0.000 0.776 193 G HN 1.010 nan 8.290 nan 0.000 0.654 194 E N 0.789 121.135 120.200 0.244 0.000 2.398 194 E HA 0.468 4.819 4.350 0.001 0.000 0.263 194 E C 0.481 177.202 176.600 0.202 0.000 1.046 194 E CA -0.774 55.753 56.400 0.212 0.000 0.908 194 E CB 1.454 31.224 29.700 0.117 0.000 0.963 194 E HN 0.799 nan 8.360 nan 0.000 0.431 195 I N 2.619 123.260 120.570 0.119 0.000 2.618 195 I HA -0.108 4.062 4.170 0.001 0.000 0.284 195 I C 0.637 176.650 176.117 -0.173 0.000 1.146 195 I CA 0.136 61.301 61.300 -0.224 0.000 1.425 195 I CB 0.654 38.492 38.000 -0.271 0.000 1.383 195 I HN 0.707 nan 8.210 nan 0.000 0.562 196 M N 5.240 124.691 119.600 -0.249 0.000 2.567 196 M HA 0.406 4.886 4.480 0.001 0.000 0.261 196 M C 0.865 177.062 176.300 -0.172 0.000 1.180 196 M CA 0.698 55.903 55.300 -0.158 0.000 1.143 196 M CB -0.883 31.638 32.600 -0.132 0.000 1.319 196 M HN 0.779 nan 8.290 nan 0.000 0.490 197 G N -0.463 108.184 108.800 -0.255 0.000 2.347 197 G HA2 0.198 4.159 3.960 0.001 0.000 0.341 197 G HA3 0.198 4.159 3.960 0.001 0.000 0.341 197 G C -0.516 174.231 174.900 -0.255 0.000 1.287 197 G CA -0.747 44.231 45.100 -0.204 0.000 0.984 197 G HN 0.442 nan 8.290 nan 0.000 0.526 198 G N -1.174 107.520 108.800 -0.176 0.000 2.503 198 G HA2 0.585 4.546 3.960 0.001 0.000 0.257 198 G HA3 0.585 4.546 3.960 0.001 0.000 0.257 198 G C -0.591 174.222 174.900 -0.146 0.000 1.214 198 G CA 0.297 45.284 45.100 -0.188 0.000 0.839 198 G HN 1.318 nan 8.290 nan 0.000 0.559 199 H N -0.183 118.639 119.070 -0.413 0.000 2.934 199 H HA 0.586 5.143 4.556 0.002 0.000 0.340 199 H C -0.279 174.921 175.328 -0.215 0.000 1.008 199 H CA -0.123 55.706 56.048 -0.365 0.000 1.317 199 H CB 1.312 30.694 29.762 -0.633 0.000 1.670 199 H HN 0.711 nan 8.280 nan 0.000 0.516 200 A N 4.409 126.989 122.820 -0.399 0.000 2.310 200 A HA 0.654 4.975 4.320 0.001 0.000 0.299 200 A C -0.589 176.774 177.584 -0.369 0.000 1.147 200 A CA -0.114 51.788 52.037 -0.225 0.000 0.818 200 A CB -0.209 18.773 19.000 -0.030 0.000 1.096 200 A HN 0.646 nan 8.150 nan 0.000 0.495 201 I N -1.284 119.211 120.570 -0.126 0.000 3.467 201 I HA 0.698 4.869 4.170 0.001 0.000 0.314 201 I C -0.336 175.766 176.117 -0.024 0.000 1.177 201 I CA -1.101 60.147 61.300 -0.088 0.000 0.943 201 I CB 1.591 39.630 38.000 0.065 0.000 1.338 201 I HN 0.616 nan 8.210 nan 0.000 0.482 202 R N 1.333 121.818 120.500 -0.025 0.000 2.343 202 R HA 0.754 5.095 4.340 0.001 0.000 0.320 202 R C -1.652 174.653 176.300 0.008 0.000 0.956 202 R CA -0.515 55.589 56.100 0.008 0.000 0.836 202 R CB 0.936 31.244 30.300 0.012 0.000 1.151 202 R HN 0.754 nan 8.270 nan 0.000 0.450 203 I N 7.361 127.938 120.570 0.011 0.000 2.315 203 I HA 0.143 4.313 4.170 0.001 0.000 0.291 203 I C 0.763 176.975 176.117 0.158 0.000 1.006 203 I CA -0.420 60.899 61.300 0.032 0.000 1.265 203 I CB 1.512 39.440 38.000 -0.121 0.000 1.387 203 I HN 0.669 nan 8.210 nan 0.000 0.475 204 L N 3.758 125.126 121.223 0.242 0.000 3.069 204 L HA 0.803 5.143 4.340 0.001 0.000 0.271 204 L C 0.389 177.499 176.870 0.401 0.000 1.201 204 L CA -0.294 54.733 54.840 0.312 0.000 1.015 204 L CB 0.304 42.526 42.059 0.271 0.000 1.371 204 L HN 0.660 nan 8.230 nan 0.000 0.574 205 G N -0.380 108.709 108.800 0.482 0.000 2.323 205 G HA2 0.394 4.355 3.960 0.001 0.000 0.291 205 G HA3 0.394 4.355 3.960 0.001 0.000 0.291 205 G C -2.568 172.720 174.900 0.646 0.000 1.278 205 G CA -0.151 45.242 45.100 0.488 0.000 0.860 205 G HN 0.421 nan 8.290 nan 0.000 0.504 206 W N -1.512 119.949 121.300 0.269 0.000 2.989 206 W HA 0.869 5.529 4.660 0.001 0.000 0.344 206 W C 0.017 176.329 176.519 -0.345 0.000 1.233 206 W CA -0.648 56.659 57.345 -0.065 0.000 1.187 206 W CB 0.883 30.224 29.460 -0.199 0.000 1.443 206 W HN 1.820 nan 8.180 nan 0.000 0.573 207 G N -0.392 107.975 108.800 -0.722 0.000 2.427 207 G HA2 0.586 4.546 3.960 0.001 0.000 0.306 207 G HA3 0.586 4.546 3.960 0.001 0.000 0.306 207 G C -2.452 171.944 174.900 -0.840 0.000 1.280 207 G CA -0.538 44.127 45.100 -0.725 0.000 0.837 207 G HN 1.087 nan 8.290 nan 0.000 0.482 208 V N 0.367 120.101 119.914 -0.300 0.000 2.623 208 V HA 0.661 4.782 4.120 0.001 0.000 0.304 208 V C -0.775 175.455 176.094 0.225 0.000 1.054 208 V CA -0.602 61.682 62.300 -0.027 0.000 0.882 208 V CB 1.740 33.550 31.823 -0.021 0.000 1.002 208 V HN 0.832 nan 8.190 nan 0.000 0.424 209 E N 3.567 123.959 120.200 0.321 0.000 2.216 209 E HA 0.441 4.791 4.350 0.001 0.000 0.260 209 E C -0.256 176.418 176.600 0.123 0.000 0.880 209 E CA -0.537 55.999 56.400 0.227 0.000 0.765 209 E CB 0.751 30.572 29.700 0.201 0.000 1.174 209 E HN 0.750 nan 8.360 nan 0.000 0.417 210 N N 3.312 122.059 118.700 0.077 0.000 2.735 210 N HA -0.242 4.499 4.740 0.001 0.000 0.248 210 N C 0.543 176.077 175.510 0.040 0.000 1.083 210 N CA 1.381 54.459 53.050 0.047 0.000 0.703 210 N CB -1.195 37.315 38.487 0.037 0.000 1.005 210 N HN 0.916 nan 8.380 nan 0.000 0.550 211 G N -2.933 105.892 108.800 0.042 0.000 2.179 211 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 211 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 211 G C 0.135 175.049 174.900 0.024 0.000 0.977 211 G CA 0.579 45.693 45.100 0.024 0.000 0.641 211 G HN 0.523 nan 8.290 nan 0.000 0.533 212 T N 3.992 118.579 114.554 0.055 0.000 2.743 212 T HA 0.559 4.910 4.350 0.001 0.000 0.292 212 T C -2.138 172.614 174.700 0.085 0.000 0.972 212 T CA -0.841 61.294 62.100 0.058 0.000 0.967 212 T CB 2.581 71.493 68.868 0.074 0.000 0.926 212 T HN 0.218 nan 8.240 nan 0.000 0.459 213 P HA 0.226 nan 4.420 nan 0.000 0.271 213 P C -1.314 175.955 177.300 -0.052 0.000 1.216 213 P CA -0.249 62.786 63.100 -0.107 0.000 0.776 213 P CB 0.436 32.029 31.700 -0.178 0.000 0.881 214 Y N -0.540 119.688 120.300 -0.120 0.000 2.655 214 Y HA 0.699 5.249 4.550 0.001 0.000 0.336 214 Y C -1.763 174.080 175.900 -0.094 0.000 1.154 214 Y CA -1.712 56.338 58.100 -0.084 0.000 1.055 214 Y CB 0.732 39.227 38.460 0.060 0.000 1.295 214 Y HN 0.292 nan 8.280 nan 0.000 0.465 215 W N 2.513 124.065 121.300 0.421 0.000 2.520 215 W HA 0.610 5.270 4.660 0.001 0.000 0.323 215 W C -1.072 175.658 176.519 0.352 0.000 1.062 215 W CA -0.945 56.589 57.345 0.315 0.000 1.215 215 W CB 1.997 31.550 29.460 0.154 0.000 1.340 215 W HN 0.542 nan 8.180 nan 0.000 0.516 216 L N 5.085 126.663 121.223 0.591 0.000 2.278 216 L HA 0.591 4.931 4.340 0.001 0.000 0.287 216 L C -0.687 176.283 176.870 0.167 0.000 1.072 216 L CA -0.347 54.702 54.840 0.349 0.000 0.819 216 L CB 0.287 42.542 42.059 0.326 0.000 1.176 216 L HN 0.198 nan 8.230 nan 0.000 0.435 217 V N 4.068 123.920 119.914 -0.104 0.000 2.735 217 V HA 0.753 4.874 4.120 0.001 0.000 0.310 217 V C 0.445 176.450 176.094 -0.148 0.000 1.061 217 V CA -0.519 61.589 62.300 -0.320 0.000 0.913 217 V CB 1.671 32.850 31.823 -1.073 0.000 1.005 217 V HN 0.866 nan 8.190 nan 0.000 0.428 218 G N 1.712 110.474 108.800 -0.062 0.000 2.370 218 G HA2 0.452 4.413 3.960 0.001 0.000 0.317 218 G HA3 0.452 4.413 3.960 0.001 0.000 0.317 218 G C -0.572 174.251 174.900 -0.127 0.000 1.162 218 G CA -0.340 44.626 45.100 -0.222 0.000 0.922 218 G HN 0.539 nan 8.290 nan 0.000 0.454 219 N N 0.373 119.036 118.700 -0.062 0.000 2.447 219 N HA 0.343 5.083 4.740 0.001 0.000 0.271 219 N C 0.883 176.216 175.510 -0.294 0.000 1.226 219 N CA -0.516 52.436 53.050 -0.163 0.000 0.980 219 N CB 1.506 39.784 38.487 -0.348 0.000 1.206 219 N HN 0.342 nan 8.380 nan 0.000 0.558 220 S N 0.006 115.447 115.700 -0.432 0.000 2.525 220 S HA 0.281 4.752 4.470 0.001 0.000 0.242 220 S C -0.601 173.836 174.600 -0.273 0.000 1.164 220 S CA -0.695 57.302 58.200 -0.338 0.000 1.154 220 S CB -0.549 62.419 63.200 -0.388 0.000 0.875 220 S HN 0.518 nan 8.310 nan 0.000 0.482 221 W N 2.319 123.317 121.300 -0.504 0.000 2.570 221 W HA 0.523 5.184 4.660 0.003 0.000 0.410 221 W C 0.647 177.039 176.519 -0.211 0.000 0.889 221 W CA -1.637 55.221 57.345 -0.811 0.000 2.386 221 W CB -1.451 27.445 29.460 -0.941 0.000 1.228 221 W HN 0.443 nan 8.180 nan 0.000 0.692 222 N N -0.105 118.644 118.700 0.081 0.000 6.535 222 N HA -0.232 4.509 4.740 0.001 0.000 0.409 222 N C 1.135 176.764 175.510 0.198 0.000 0.975 222 N CA 1.889 55.026 53.050 0.145 0.000 1.813 222 N CB -0.559 38.048 38.487 0.200 0.000 0.751 222 N HN 0.135 nan 8.380 nan 0.000 0.467 223 T N -2.404 112.253 114.554 0.171 0.000 3.088 223 T HA -0.009 4.341 4.350 0.001 0.000 0.259 223 T C 0.960 175.778 174.700 0.197 0.000 1.122 223 T CA 1.449 63.657 62.100 0.180 0.000 1.095 223 T CB -0.219 68.735 68.868 0.143 0.000 0.930 223 T HN 0.579 nan 8.240 nan 0.000 0.508 224 D N -0.897 119.628 120.400 0.207 0.000 2.339 224 D HA 0.061 4.702 4.640 0.001 0.000 0.217 224 D C 0.120 176.550 176.300 0.217 0.000 1.050 224 D CA -0.669 53.435 54.000 0.173 0.000 0.856 224 D CB -0.500 40.381 40.800 0.134 0.000 0.922 224 D HN 0.668 nan 8.370 nan 0.000 0.518 225 W N 1.562 122.955 121.300 0.155 0.000 2.496 225 W HA 0.485 5.146 4.660 0.001 0.000 0.327 225 W C 1.053 177.685 176.519 0.187 0.000 1.086 225 W CA 0.782 58.243 57.345 0.194 0.000 1.222 225 W CB 1.180 30.826 29.460 0.309 0.000 1.304 225 W HN 0.244 nan 8.180 nan 0.000 0.547 226 G N 3.682 111.739 108.800 -1.238 0.000 2.582 226 G HA2 -0.372 3.589 3.960 0.001 0.000 0.288 226 G HA3 -0.372 3.589 3.960 0.001 0.000 0.288 226 G C -0.417 174.328 174.900 -0.258 0.000 1.247 226 G CA 0.625 45.103 45.100 -1.036 0.000 0.972 226 G HN 0.755 nan 8.290 nan 0.000 0.557 227 D N 1.982 122.414 120.400 0.054 0.000 2.524 227 D HA 0.374 5.015 4.640 0.001 0.000 0.222 227 D C 0.943 177.397 176.300 0.256 0.000 1.142 227 D CA 0.207 54.290 54.000 0.139 0.000 0.973 227 D CB -1.637 39.299 40.800 0.228 0.000 1.025 227 D HN 0.585 nan 8.370 nan 0.000 0.519 228 N N 1.971 120.787 118.700 0.194 0.000 2.725 228 N HA -0.251 4.490 4.740 0.001 0.000 0.249 228 N C 0.961 176.673 175.510 0.336 0.000 1.103 228 N CA 0.545 53.748 53.050 0.255 0.000 0.707 228 N CB -0.851 37.796 38.487 0.266 0.000 1.043 228 N HN 0.601 nan 8.380 nan 0.000 0.553 229 G N -2.286 106.708 108.800 0.324 0.000 2.234 229 G HA2 -0.309 3.651 3.960 0.001 0.000 0.235 229 G HA3 -0.309 3.651 3.960 0.001 0.000 0.235 229 G C 0.106 175.134 174.900 0.213 0.000 0.997 229 G CA 0.260 45.524 45.100 0.273 0.000 0.623 229 G HN 0.321 nan 8.290 nan 0.000 0.514 230 F N 0.527 120.674 119.950 0.328 0.000 2.457 230 F HA 0.849 5.378 4.527 0.002 0.000 0.330 230 F C 0.446 176.492 175.800 0.410 0.000 1.069 230 F CA -0.618 57.557 58.000 0.293 0.000 1.009 230 F CB 1.174 40.256 39.000 0.137 0.000 1.276 230 F HN 0.286 nan 8.300 nan 0.000 0.492 231 F N -1.530 118.605 119.950 0.308 0.000 2.713 231 F HA 0.704 5.233 4.527 0.003 0.000 0.311 231 F C -1.947 173.855 175.800 0.003 0.000 1.141 231 F CA -1.566 56.402 58.000 -0.054 0.000 0.939 231 F CB 1.440 40.119 39.000 -0.535 0.000 1.325 231 F HN 0.260 nan 8.300 nan 0.000 0.453 232 K N 2.488 122.922 120.400 0.056 0.000 2.270 232 K HA 0.760 5.081 4.320 0.001 0.000 0.255 232 K C -1.596 175.174 176.600 0.283 0.000 0.936 232 K CA -0.840 55.468 56.287 0.035 0.000 0.809 232 K CB 2.955 35.289 32.500 -0.276 0.000 1.131 232 K HN 0.818 nan 8.250 nan 0.000 0.427 233 I N 2.649 123.429 120.570 0.349 0.000 2.730 233 I HA 0.244 4.415 4.170 0.001 0.000 0.298 233 I C -0.996 175.348 176.117 0.378 0.000 1.089 233 I CA -1.470 60.103 61.300 0.455 0.000 1.041 233 I CB 1.535 39.829 38.000 0.491 0.000 1.235 233 I HN 0.540 nan 8.210 nan 0.000 0.423 234 L N 6.773 128.143 121.223 0.246 0.000 2.615 234 L HA 0.068 4.409 4.340 0.001 0.000 0.284 234 L C -0.087 176.882 176.870 0.165 0.000 1.237 234 L CA 1.055 55.958 54.840 0.104 0.000 0.905 234 L CB 0.011 41.979 42.059 -0.151 0.000 1.149 234 L HN 0.708 nan 8.230 nan 0.000 0.499 235 R N 3.749 124.227 120.500 -0.036 0.000 2.589 235 R HA 0.652 4.992 4.340 0.001 0.000 0.293 235 R C 0.648 176.862 176.300 -0.143 0.000 0.963 235 R CA 0.110 56.046 56.100 -0.274 0.000 0.905 235 R CB 1.265 30.941 30.300 -1.040 0.000 1.144 235 R HN 0.906 nan 8.270 nan 0.000 0.459 236 G N 1.895 110.689 108.800 -0.011 0.000 2.194 236 G HA2 -0.199 3.762 3.960 0.001 0.000 0.236 236 G HA3 -0.199 3.762 3.960 0.001 0.000 0.236 236 G C 0.285 175.225 174.900 0.066 0.000 0.987 236 G CA 0.115 45.214 45.100 -0.001 0.000 0.635 236 G HN 0.553 nan 8.290 nan 0.000 0.520 237 Q N 0.179 120.054 119.800 0.125 0.000 2.135 237 Q HA 0.263 4.604 4.340 0.001 0.000 0.222 237 Q C 0.509 176.622 176.000 0.188 0.000 0.808 237 Q CA 0.388 56.272 55.803 0.136 0.000 1.049 237 Q CB 0.554 29.372 28.738 0.133 0.000 1.168 237 Q HN 0.556 nan 8.270 nan 0.000 0.483 238 D N 1.522 122.052 120.400 0.218 0.000 2.701 238 D HA -0.230 4.411 4.640 0.001 0.000 0.235 238 D C -0.253 176.190 176.300 0.239 0.000 1.155 238 D CA 0.575 54.703 54.000 0.213 0.000 0.649 238 D CB -1.166 39.720 40.800 0.144 0.000 1.050 238 D HN 0.410 nan 8.370 nan 0.000 0.425 239 H N 0.027 119.216 119.070 0.198 0.000 3.046 239 H HA 0.142 4.699 4.556 0.002 0.000 0.303 239 H C 1.177 176.662 175.328 0.262 0.000 1.002 239 H CA 1.146 57.321 56.048 0.211 0.000 1.460 239 H CB 0.235 30.122 29.762 0.207 0.000 1.493 239 H HN 0.480 nan 8.280 nan 0.000 0.559 240 C N 3.314 122.534 119.300 -0.133 0.000 4.265 240 C HA -0.217 4.243 4.460 0.001 0.000 0.287 240 C C 1.634 176.731 174.990 0.178 0.000 1.451 240 C CA 1.147 60.203 59.018 0.064 0.000 1.966 240 C CB -2.246 25.620 27.740 0.210 0.000 1.302 240 C HN 1.251 nan 8.230 nan 0.000 0.794 241 G N -0.464 108.427 108.800 0.152 0.000 2.143 241 G HA2 -0.320 3.641 3.960 0.001 0.000 0.248 241 G HA3 -0.320 3.641 3.960 0.001 0.000 0.248 241 G C 0.595 175.588 174.900 0.156 0.000 0.991 241 G CA 0.339 45.523 45.100 0.140 0.000 0.689 241 G HN 0.882 nan 8.290 nan 0.000 0.522 242 I N 0.221 120.907 120.570 0.192 0.000 2.530 242 I HA -0.062 4.108 4.170 0.001 0.000 0.257 242 I C 1.705 177.822 176.117 0.001 0.000 1.179 242 I CA 2.343 63.716 61.300 0.122 0.000 1.440 242 I CB -0.152 37.933 38.000 0.140 0.000 1.087 242 I HN 0.488 nan 8.210 nan 0.000 0.440 243 E N -0.648 119.592 120.200 0.066 0.000 2.498 243 E HA 0.016 4.367 4.350 0.001 0.000 0.203 243 E C 1.775 178.385 176.600 0.017 0.000 1.013 243 E CA 0.441 56.851 56.400 0.017 0.000 0.927 243 E CB 0.284 30.065 29.700 0.136 0.000 1.012 243 E HN 0.463 nan 8.360 nan 0.000 0.482 244 S N 0.047 115.769 115.700 0.036 0.000 2.528 244 S HA 0.016 4.487 4.470 0.001 0.000 0.219 244 S C 1.036 175.644 174.600 0.014 0.000 0.985 244 S CA 0.064 58.283 58.200 0.031 0.000 0.914 244 S CB 0.242 63.470 63.200 0.048 0.000 0.776 244 S HN 0.170 nan 8.310 nan 0.000 0.526 245 E N 0.492 120.693 120.200 0.002 0.000 4.230 245 E HA 0.349 4.700 4.350 0.001 0.000 0.216 245 E C -1.249 175.332 176.600 -0.033 0.000 1.132 245 E CA -0.372 56.027 56.400 -0.002 0.000 1.404 245 E CB 0.233 29.948 29.700 0.025 0.000 1.183 245 E HN 0.467 nan 8.360 nan 0.000 0.431 246 I N 1.822 122.352 120.570 -0.066 0.000 2.416 246 I HA 0.185 4.355 4.170 0.001 0.000 0.288 246 I C 0.054 176.080 176.117 -0.151 0.000 1.051 246 I CA -0.432 60.799 61.300 -0.116 0.000 1.375 246 I CB 1.173 39.093 38.000 -0.133 0.000 1.407 246 I HN 0.042 nan 8.210 nan 0.000 0.516 247 V N 3.102 122.859 119.914 -0.263 0.000 3.007 247 V HA 1.065 5.186 4.120 0.001 0.000 0.311 247 V C -0.427 175.061 176.094 -1.009 0.000 1.120 247 V CA -0.426 61.574 62.300 -0.500 0.000 0.980 247 V CB 1.494 33.050 31.823 -0.445 0.000 1.033 247 V HN 0.974 nan 8.190 nan 0.000 0.429 248 A N 1.343 123.323 122.820 -1.400 0.000 2.588 248 A HA 1.085 5.406 4.320 0.001 0.000 0.309 248 A C -0.069 176.555 177.584 -1.601 0.000 1.173 248 A CA -0.251 50.640 52.037 -1.909 0.000 0.631 248 A CB 0.889 19.363 19.000 -0.877 0.000 1.364 248 A HN 2.702 nan 8.150 nan 0.000 0.526 249 G N -1.353 106.952 108.800 -0.826 0.000 2.356 249 G HA2 0.585 4.546 3.960 0.001 0.000 0.294 249 G HA3 0.585 4.546 3.960 0.001 0.000 0.294 249 G C -1.687 173.399 174.900 0.309 0.000 1.423 249 G CA -0.601 44.389 45.100 -0.184 0.000 0.806 249 G HN 0.681 nan 8.290 nan 0.000 0.527 250 M N 1.550 121.305 119.600 0.258 0.000 2.393 250 M HA 0.438 4.919 4.480 0.001 0.000 0.316 250 M C -2.528 173.790 176.300 0.030 0.000 1.087 250 M CA -2.513 52.883 55.300 0.159 0.000 0.937 250 M CB 1.824 34.449 32.600 0.042 0.000 1.668 250 M HN 0.349 nan 8.290 nan 0.000 0.438 251 P HA 0.210 nan 4.420 nan 0.000 0.274 251 P C -0.532 176.748 177.300 -0.034 0.000 1.231 251 P CA -0.342 62.794 63.100 0.061 0.000 0.790 251 P CB 0.635 32.571 31.700 0.393 0.000 0.951 252 c N 1.775 120.325 118.600 -0.083 0.000 2.652 252 c HA 0.366 4.937 4.570 0.001 0.000 0.412 252 c C 1.594 175.698 174.090 0.023 0.000 1.294 252 c CA 0.229 56.529 56.329 -0.048 0.000 2.127 252 c CB -0.269 42.202 42.510 -0.065 0.000 2.691 252 c HN 0.675 nan 8.230 nan 0.000 0.615 253 T N 0.000 114.564 114.554 0.017 0.000 3.816 253 T HA 0.000 4.351 4.350 0.001 0.000 0.228 253 T CA 0.000 62.125 62.100 0.041 0.000 1.349 253 T CB 0.000 68.896 68.868 0.047 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658