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 2dca_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 0.000 176.867 176.870 -0.005 0.000 1.165 1 L CA 0.000 54.721 54.840 -0.199 0.000 0.813 1 L CB 0.000 41.934 42.059 -0.208 0.000 0.961 2 P HA 0.201 nan 4.420 nan 0.000 0.272 2 P C 0.431 177.907 177.300 0.294 0.000 1.240 2 P CA -0.299 62.912 63.100 0.186 0.000 0.791 2 P CB 1.561 33.394 31.700 0.221 0.000 0.978 3 E N -0.036 120.270 120.200 0.177 0.000 2.204 3 E HA -0.033 4.317 4.350 0.000 0.000 0.194 3 E C -0.174 176.570 176.600 0.240 0.000 0.989 3 E CA 0.668 57.172 56.400 0.172 0.000 0.824 3 E CB 0.239 29.978 29.700 0.065 0.000 0.756 3 E HN 0.437 nan 8.360 nan 0.000 0.477 4 S N -1.267 114.486 115.700 0.088 0.000 2.595 4 S HA 0.602 5.072 4.470 0.000 0.000 0.281 4 S C -1.327 173.013 174.600 -0.435 0.000 1.117 4 S CA -0.702 57.367 58.200 -0.219 0.000 0.873 4 S CB 1.954 65.068 63.200 -0.143 0.000 1.108 4 S HN 0.242 nan 8.310 nan 0.000 0.477 5 F N 1.827 121.169 119.950 -1.012 0.000 2.639 5 F HA 0.415 4.942 4.527 -0.000 0.000 0.326 5 F C -2.145 173.303 175.800 -0.586 0.000 1.150 5 F CA -0.429 57.025 58.000 -0.911 0.000 1.057 5 F CB 1.403 39.436 39.000 -1.612 0.000 1.300 5 F HN 0.528 nan 8.300 nan 0.000 0.486 6 D N 4.587 124.514 120.400 -0.787 0.000 2.469 6 D HA 0.466 5.106 4.640 0.000 0.000 0.251 6 D C 0.573 176.535 176.300 -0.564 0.000 1.173 6 D CA 0.212 53.947 54.000 -0.441 0.000 0.882 6 D CB 2.067 42.690 40.800 -0.296 0.000 1.129 6 D HN 0.722 nan 8.370 nan 0.000 0.549 7 A N 4.448 127.143 122.820 -0.208 0.000 2.032 7 A HA -0.205 4.115 4.320 0.000 0.000 0.221 7 A C 2.002 179.642 177.584 0.093 0.000 1.165 7 A CA 1.219 53.321 52.037 0.109 0.000 0.645 7 A CB -0.179 19.132 19.000 0.518 0.000 0.807 7 A HN 0.635 nan 8.150 nan 0.000 0.453 8 R N -0.442 120.054 120.500 -0.007 0.000 2.096 8 R HA -0.127 4.213 4.340 0.000 0.000 0.235 8 R C 1.952 178.211 176.300 -0.068 0.000 1.127 8 R CA 1.666 57.764 56.100 -0.004 0.000 0.968 8 R CB -0.235 30.035 30.300 -0.050 0.000 0.861 8 R HN 0.712 nan 8.270 nan 0.000 0.440 9 E N -0.015 120.075 120.200 -0.185 0.000 2.170 9 E HA -0.080 4.270 4.350 0.000 0.000 0.191 9 E C 2.008 178.432 176.600 -0.293 0.000 0.981 9 E CA 0.371 56.641 56.400 -0.217 0.000 0.830 9 E CB 0.184 29.732 29.700 -0.253 0.000 0.775 9 E HN 0.273 nan 8.360 nan 0.000 0.470 10 Q N -0.454 119.061 119.800 -0.473 0.000 2.230 10 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 10 Q C 0.348 175.961 176.000 -0.646 0.000 0.963 10 Q CA 0.754 56.131 55.803 -0.710 0.000 0.866 10 Q CB 0.314 28.317 28.738 -1.224 0.000 0.931 10 Q HN 0.371 nan 8.270 nan 0.000 0.452 11 W N 1.007 122.230 121.300 -0.129 0.000 2.148 11 W HA 0.275 4.935 4.660 0.000 0.000 0.288 11 W C -2.061 174.421 176.519 -0.062 0.000 0.920 11 W CA -2.027 55.273 57.345 -0.075 0.000 1.904 11 W CB 0.904 30.334 29.460 -0.049 0.000 2.083 11 W HN 0.065 nan 8.180 nan 0.000 0.398 12 P HA -0.167 nan 4.420 nan 0.000 0.219 12 P C 0.840 178.177 177.300 0.061 0.000 1.146 12 P CA 1.785 64.911 63.100 0.043 0.000 0.808 12 P CB 0.387 32.086 31.700 -0.002 0.000 0.779 13 N N -2.091 116.662 118.700 0.087 0.000 2.383 13 N HA 0.021 4.762 4.740 0.000 0.000 0.192 13 N C -0.547 174.999 175.510 0.060 0.000 1.141 13 N CA 0.254 53.344 53.050 0.066 0.000 0.851 13 N CB -0.183 38.343 38.487 0.066 0.000 0.976 13 N HN 0.098 nan 8.380 nan 0.000 0.465 14 c N 1.718 120.364 118.600 0.076 0.000 2.621 14 c HA 0.278 4.848 4.570 0.000 0.000 0.272 14 c C -1.165 172.951 174.090 0.045 0.000 1.119 14 c CA -1.413 54.940 56.329 0.040 0.000 1.593 14 c CB 0.633 43.151 42.510 0.013 0.000 1.749 14 c HN 0.313 nan 8.230 nan 0.000 0.420 15 P HA -0.140 nan 4.420 nan 0.000 0.222 15 P C 1.506 178.829 177.300 0.039 0.000 1.147 15 P CA 1.667 64.791 63.100 0.039 0.000 0.790 15 P CB -0.106 31.613 31.700 0.032 0.000 0.780 16 T N -2.306 112.256 114.554 0.013 0.000 2.881 16 T HA -0.105 4.245 4.350 0.000 0.000 0.270 16 T C 1.923 176.642 174.700 0.032 0.000 1.068 16 T CA 0.646 62.746 62.100 -0.000 0.000 1.131 16 T CB -1.050 67.788 68.868 -0.050 0.000 0.871 16 T HN -0.013 nan 8.240 nan 0.000 0.479 17 I N 1.367 121.969 120.570 0.052 0.000 2.423 17 I HA -0.115 4.055 4.170 0.000 0.000 0.254 17 I C 2.295 178.516 176.117 0.173 0.000 1.151 17 I CA 1.435 62.796 61.300 0.102 0.000 1.421 17 I CB -0.564 37.508 38.000 0.120 0.000 1.079 17 I HN 0.419 nan 8.210 nan 0.000 0.431 18 K N 0.727 121.222 120.400 0.158 0.000 2.379 18 K HA 0.002 4.323 4.320 0.000 0.000 0.194 18 K C 0.671 177.444 176.600 0.288 0.000 1.031 18 K CA -0.052 56.375 56.287 0.233 0.000 1.037 18 K CB 0.112 32.691 32.500 0.132 0.000 0.824 18 K HN 0.503 nan 8.250 nan 0.000 0.516 19 E N 1.279 121.573 120.200 0.158 0.000 2.349 19 E HA 0.292 4.643 4.350 0.000 0.000 0.265 19 E C -0.632 175.976 176.600 0.014 0.000 1.064 19 E CA -0.419 56.038 56.400 0.095 0.000 0.886 19 E CB 1.014 30.742 29.700 0.046 0.000 1.036 19 E HN -0.027 nan 8.360 nan 0.000 0.413 20 I N 1.828 122.383 120.570 -0.025 0.000 2.465 20 I HA 0.365 4.535 4.170 0.000 0.000 0.291 20 I C 0.285 176.379 176.117 -0.039 0.000 1.014 20 I CA -0.799 60.428 61.300 -0.121 0.000 1.093 20 I CB 1.703 39.596 38.000 -0.178 0.000 1.267 20 I HN 0.491 nan 8.210 nan 0.000 0.431 21 R N 2.773 123.249 120.500 -0.039 0.000 2.705 21 R HA 0.505 4.845 4.340 0.000 0.000 0.246 21 R C -1.038 175.207 176.300 -0.091 0.000 1.142 21 R CA -0.963 55.143 56.100 0.009 0.000 1.114 21 R CB 0.947 31.349 30.300 0.170 0.000 1.256 21 R HN 0.423 nan 8.270 nan 0.000 0.536 22 D N 0.794 121.118 120.400 -0.127 0.000 2.542 22 D HA 0.024 4.664 4.640 0.000 0.000 0.252 22 D C 0.265 176.296 176.300 -0.448 0.000 1.222 22 D CA -0.317 53.571 54.000 -0.187 0.000 0.895 22 D CB 1.525 42.346 40.800 0.036 0.000 1.207 22 D HN 0.581 nan 8.370 nan 0.000 0.558 23 Q N 2.752 122.079 119.800 -0.789 0.000 2.488 23 Q HA 0.178 4.519 4.340 0.000 0.000 0.211 23 Q C 1.034 176.999 176.000 -0.057 0.000 0.967 23 Q CA 0.525 55.736 55.803 -0.986 0.000 0.926 23 Q CB 0.015 28.209 28.738 -0.906 0.000 0.992 23 Q HN 0.550 nan 8.270 nan 0.000 0.506 24 G N 1.106 109.957 108.800 0.086 0.000 2.645 24 G HA2 -0.280 3.681 3.960 0.000 0.000 0.246 24 G HA3 -0.280 3.681 3.960 0.000 0.000 0.246 24 G C -0.429 174.465 174.900 -0.011 0.000 1.322 24 G CA -0.126 45.017 45.100 0.072 0.000 0.898 24 G HN 0.322 nan 8.290 nan 0.000 0.573 25 S N 0.025 115.661 115.700 -0.106 0.000 4.183 25 S HA 0.445 4.915 4.470 0.000 0.000 0.195 25 S C 0.065 174.626 174.600 -0.065 0.000 1.421 25 S CA 0.539 58.658 58.200 -0.136 0.000 0.920 25 S CB -0.592 62.508 63.200 -0.167 0.000 1.525 25 S HN 1.531 nan 8.310 nan 0.000 0.447 26 c N 0.814 119.406 118.600 -0.013 0.000 3.006 26 c HA 0.657 5.227 4.570 0.000 0.000 0.359 26 c C 0.787 174.911 174.090 0.058 0.000 1.103 26 c CA -0.709 55.639 56.329 0.031 0.000 1.286 26 c CB 0.558 43.115 42.510 0.078 0.000 1.694 26 c HN 0.630 nan 8.230 nan 0.000 0.511 27 G N 3.609 112.455 108.800 0.077 0.000 3.401 27 G HA2 0.320 4.280 3.960 0.000 0.000 0.251 27 G HA3 0.320 4.280 3.960 0.000 0.000 0.251 27 G C 0.769 175.785 174.900 0.193 0.000 0.960 27 G CA 0.487 45.659 45.100 0.119 0.000 1.900 27 G HN 1.391 nan 8.290 nan 0.000 0.645 28 S N -1.077 114.687 115.700 0.107 0.000 2.583 28 S HA -0.023 4.447 4.470 0.000 0.000 0.239 28 S C 2.071 176.570 174.600 -0.169 0.000 0.966 28 S CA 0.102 58.261 58.200 -0.069 0.000 0.973 28 S CB -0.838 62.384 63.200 0.036 0.000 0.794 28 S HN 0.722 nan 8.310 nan 0.000 0.463 29 C N 0.934 120.244 119.300 0.017 0.000 2.411 29 C HA -0.048 4.413 4.460 0.000 0.000 0.279 29 C C 2.675 177.647 174.990 -0.030 0.000 1.288 29 C CA 0.439 59.464 59.018 0.012 0.000 1.764 29 C CB -1.997 25.800 27.740 0.096 0.000 1.974 29 C HN 0.888 nan 8.230 nan 0.000 0.498 30 W N 2.458 123.774 121.300 0.027 0.000 2.342 30 W HA -0.023 4.636 4.660 -0.002 0.000 0.297 30 W C 2.170 178.689 176.519 -0.000 0.000 1.213 30 W CA 1.498 58.846 57.345 0.004 0.000 1.251 30 W CB -1.485 27.959 29.460 -0.027 0.000 1.136 30 W HN 0.479 nan 8.180 nan 0.000 0.526 31 A N 0.438 122.645 122.820 -1.022 0.000 1.930 31 A HA -0.000 4.320 4.320 0.000 0.000 0.215 31 A C 1.870 179.097 177.584 -0.596 0.000 1.176 31 A CA 1.075 52.485 52.037 -1.045 0.000 0.632 31 A CB -1.256 16.809 19.000 -1.558 0.000 0.819 31 A HN 0.177 nan 8.150 nan 0.000 0.445 32 F N 0.519 120.164 119.950 -0.507 0.000 2.113 32 F HA 0.012 4.540 4.527 0.001 0.000 0.297 32 F C 2.666 178.292 175.800 -0.290 0.000 1.103 32 F CA 1.250 59.020 58.000 -0.384 0.000 1.248 32 F CB -0.859 37.934 39.000 -0.345 0.000 0.999 32 F HN 0.276 nan 8.300 nan 0.000 0.475 33 G N -0.538 108.233 108.800 -0.048 0.000 2.442 33 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 33 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 33 G C 1.850 176.720 174.900 -0.049 0.000 1.141 33 G CA 0.972 46.052 45.100 -0.033 0.000 0.763 33 G HN 0.476 nan 8.290 nan 0.000 0.554 34 A N 0.604 123.343 122.820 -0.136 0.000 1.841 34 A HA 0.066 4.386 4.320 0.000 0.000 0.214 34 A C 2.728 179.904 177.584 -0.679 0.000 1.195 34 A CA 2.650 54.445 52.037 -0.403 0.000 0.611 34 A CB -1.013 17.701 19.000 -0.478 0.000 0.835 34 A HN 0.912 nan 8.150 nan 0.000 0.443 35 V N -1.603 117.950 119.914 -0.602 0.000 2.594 35 V HA -0.238 3.882 4.120 0.000 0.000 0.253 35 V C 1.852 177.650 176.094 -0.493 0.000 1.069 35 V CA 2.425 64.353 62.300 -0.620 0.000 1.082 35 V CB -1.107 30.357 31.823 -0.598 0.000 0.680 35 V HN 0.612 nan 8.190 nan 0.000 0.469 36 E N 1.542 121.523 120.200 -0.365 0.000 2.028 36 E HA -0.047 4.303 4.350 0.000 0.000 0.191 36 E C 2.442 178.922 176.600 -0.201 0.000 0.988 36 E CA 1.414 57.674 56.400 -0.234 0.000 0.799 36 E CB -0.489 29.130 29.700 -0.134 0.000 0.755 36 E HN 0.680 nan 8.360 nan 0.000 0.447 37 A N 1.030 123.755 122.820 -0.159 0.000 1.933 37 A HA -0.159 4.161 4.320 0.000 0.000 0.218 37 A C 2.180 179.657 177.584 -0.179 0.000 1.175 37 A CA 1.058 53.070 52.037 -0.041 0.000 0.628 37 A CB -0.601 18.538 19.000 0.231 0.000 0.814 37 A HN 0.145 nan 8.150 nan 0.000 0.444 38 I N -0.329 119.913 120.570 -0.547 0.000 2.252 38 I HA -0.217 3.953 4.170 0.000 0.000 0.245 38 I C 2.663 178.482 176.117 -0.496 0.000 1.102 38 I CA 1.349 62.152 61.300 -0.828 0.000 1.385 38 I CB -0.282 36.832 38.000 -1.476 0.000 1.064 38 I HN 0.218 nan 8.210 nan 0.000 0.414 39 S N 0.580 116.036 115.700 -0.407 0.000 2.359 39 S HA -0.209 4.261 4.470 0.000 0.000 0.224 39 S C 1.594 176.082 174.600 -0.186 0.000 1.035 39 S CA 1.616 59.647 58.200 -0.281 0.000 1.018 39 S CB -0.373 62.680 63.200 -0.244 0.000 0.876 39 S HN 0.442 nan 8.310 nan 0.000 0.448 40 D N 1.087 121.391 120.400 -0.159 0.000 2.097 40 D HA -0.067 4.573 4.640 0.000 0.000 0.195 40 D C 2.142 178.353 176.300 -0.149 0.000 0.989 40 D CA 1.038 54.961 54.000 -0.129 0.000 0.827 40 D CB -0.276 40.470 40.800 -0.090 0.000 0.966 40 D HN 0.328 nan 8.370 nan 0.000 0.456 41 R N 0.065 120.515 120.500 -0.082 0.000 2.115 41 R HA 0.043 4.383 4.340 0.000 0.000 0.230 41 R C 2.519 178.900 176.300 0.134 0.000 1.111 41 R CA 0.417 56.556 56.100 0.064 0.000 0.976 41 R CB -0.183 30.230 30.300 0.188 0.000 0.870 41 R HN 0.248 nan 8.270 nan 0.000 0.445 42 I N -0.049 120.550 120.570 0.047 0.000 2.286 42 I HA -0.351 3.819 4.170 0.000 0.000 0.248 42 I C 2.736 178.879 176.117 0.043 0.000 1.115 42 I CA 0.932 62.292 61.300 0.099 0.000 1.392 42 I CB -0.282 37.732 38.000 0.022 0.000 1.065 42 I HN 0.308 nan 8.210 nan 0.000 0.418 43 c N 1.020 119.596 118.600 -0.040 0.000 2.476 43 c HA -0.105 4.466 4.570 0.000 0.000 0.278 43 c C 2.763 176.783 174.090 -0.117 0.000 1.274 43 c CA 0.380 56.672 56.329 -0.061 0.000 1.713 43 c CB -0.709 41.754 42.510 -0.078 0.000 2.039 43 c HN 0.380 nan 8.230 nan 0.000 0.484 44 I N 0.527 120.941 120.570 -0.261 0.000 2.127 44 I HA -0.114 4.056 4.170 0.000 0.000 0.241 44 I C 1.036 176.893 176.117 -0.434 0.000 1.075 44 I CA 1.757 62.736 61.300 -0.534 0.000 1.334 44 I CB -1.911 35.509 38.000 -0.966 0.000 1.040 44 I HN 0.466 nan 8.210 nan 0.000 0.405 45 H N 0.473 119.519 119.070 -0.040 0.000 2.483 45 H HA 0.326 4.882 4.556 0.000 0.000 0.224 45 H C 0.383 175.746 175.328 0.057 0.000 1.690 45 H CA 0.369 56.438 56.048 0.036 0.000 1.217 45 H CB -0.022 29.783 29.762 0.071 0.000 1.619 45 H HN 0.283 nan 8.280 nan 0.000 0.528 46 S N -0.581 115.177 115.700 0.095 0.000 4.526 46 S HA -0.024 4.446 4.470 0.000 0.000 0.056 46 S C -0.576 174.059 174.600 0.057 0.000 0.859 46 S CA -0.782 57.472 58.200 0.091 0.000 0.900 46 S CB -1.148 62.118 63.200 0.110 0.000 0.563 46 S HN 0.358 nan 8.310 nan 0.000 0.784 51 N N 1.817 120.522 118.700 0.010 0.000 2.408 51 N HA 0.790 5.530 4.740 0.000 0.000 0.280 51 N C -1.094 174.393 175.510 -0.039 0.000 1.002 51 N CA -0.241 52.798 53.050 -0.018 0.000 0.907 51 N CB 1.886 40.370 38.487 -0.006 0.000 1.161 51 N HN 1.162 nan 8.380 nan 0.000 0.488 52 V N 2.815 122.670 119.914 -0.098 0.000 2.733 52 V HA 0.415 4.535 4.120 0.000 0.000 0.306 52 V C -1.219 174.764 176.094 -0.185 0.000 1.084 52 V CA -0.703 61.502 62.300 -0.158 0.000 0.905 52 V CB 1.862 33.489 31.823 -0.327 0.000 1.010 52 V HN 0.612 nan 8.190 nan 0.000 0.424 53 E N 5.024 125.131 120.200 -0.155 0.000 1.996 53 E HA 0.251 4.602 4.350 0.000 0.000 0.280 53 E C -0.368 176.097 176.600 -0.224 0.000 1.092 53 E CA -0.083 56.217 56.400 -0.167 0.000 0.862 53 E CB 1.485 31.115 29.700 -0.118 0.000 1.066 53 E HN 0.586 nan 8.360 nan 0.000 0.396 54 V N 2.716 122.458 119.914 -0.287 0.000 2.585 54 V HA -0.062 4.058 4.120 0.000 0.000 0.296 54 V C 1.028 176.937 176.094 -0.309 0.000 1.035 54 V CA -0.007 62.099 62.300 -0.323 0.000 1.084 54 V CB 1.190 32.763 31.823 -0.416 0.000 0.953 54 V HN 0.539 nan 8.190 nan 0.000 0.483 55 S N 4.255 119.806 115.700 -0.249 0.000 2.466 55 S HA 0.257 4.727 4.470 0.000 0.000 0.286 55 S C 1.297 175.716 174.600 -0.301 0.000 1.221 55 S CA -0.113 57.953 58.200 -0.222 0.000 1.091 55 S CB 0.687 63.811 63.200 -0.126 0.000 0.956 55 S HN 0.973 nan 8.310 nan 0.000 0.501 56 A N 4.514 127.071 122.820 -0.438 0.000 1.969 56 A HA -0.002 4.318 4.320 0.000 0.000 0.218 56 A C 1.952 179.349 177.584 -0.312 0.000 1.169 56 A CA 1.540 53.166 52.037 -0.685 0.000 0.635 56 A CB -0.651 17.460 19.000 -1.482 0.000 0.810 56 A HN 0.859 nan 8.150 nan 0.000 0.445 57 E N 0.449 120.617 120.200 -0.054 0.000 2.051 57 E HA -0.217 4.133 4.350 0.000 0.000 0.192 57 E C 1.629 178.224 176.600 -0.008 0.000 0.991 57 E CA 1.627 58.063 56.400 0.060 0.000 0.799 57 E CB -0.260 29.486 29.700 0.077 0.000 0.748 57 E HN 0.511 nan 8.360 nan 0.000 0.449 58 D N -0.911 119.484 120.400 -0.008 0.000 2.097 58 D HA -0.177 4.463 4.640 0.000 0.000 0.195 58 D C 1.881 178.188 176.300 0.012 0.000 0.989 58 D CA 1.422 55.466 54.000 0.073 0.000 0.827 58 D CB -0.159 40.711 40.800 0.118 0.000 0.966 58 D HN 0.227 nan 8.370 nan 0.000 0.456 59 M N 0.003 119.545 119.600 -0.097 0.000 2.067 59 M HA -0.065 4.416 4.480 0.000 0.000 0.260 59 M C 2.025 178.187 176.300 -0.230 0.000 1.069 59 M CA 1.332 56.510 55.300 -0.205 0.000 1.117 59 M CB -0.660 31.759 32.600 -0.302 0.000 1.334 59 M HN 0.151 nan 8.290 nan 0.000 0.407 60 L N -0.564 120.507 121.223 -0.253 0.000 2.012 60 L HA -0.224 4.116 4.340 0.000 0.000 0.210 60 L C 2.138 179.029 176.870 0.036 0.000 1.073 60 L CA 2.409 57.164 54.840 -0.141 0.000 0.748 60 L CB -0.794 41.211 42.059 -0.090 0.000 0.891 60 L HN 0.658 nan 8.230 nan 0.000 0.431 61 T N -5.158 109.389 114.554 -0.012 0.000 3.009 61 T HA -0.079 4.271 4.350 0.000 0.000 0.258 61 T C 1.684 176.369 174.700 -0.024 0.000 1.063 61 T CA 0.705 62.804 62.100 -0.001 0.000 1.139 61 T CB -0.594 68.272 68.868 -0.003 0.000 0.890 61 T HN 0.419 nan 8.240 nan 0.000 0.471 62 c N 0.554 119.114 118.600 -0.066 0.000 2.912 62 c HA 0.395 4.965 4.570 0.000 0.000 0.274 62 c C 2.942 176.867 174.090 -0.275 0.000 1.248 62 c CA -0.703 55.596 56.329 -0.049 0.000 1.694 62 c CB -1.545 41.072 42.510 0.178 0.000 2.024 62 c HN 0.796 nan 8.230 nan 0.000 0.605 63 c N 1.070 119.266 118.600 -0.674 0.000 2.446 63 c HA 0.372 4.942 4.570 0.000 0.000 0.277 63 c C 1.784 175.752 174.090 -0.203 0.000 1.275 63 c CA 1.773 57.586 56.329 -0.860 0.000 1.727 63 c CB -1.497 40.590 42.510 -0.704 0.000 2.010 63 c HN 0.802 nan 8.230 nan 0.000 0.486 64 G N -0.928 107.800 108.800 -0.119 0.000 2.632 64 G HA2 0.021 3.981 3.960 0.000 0.000 0.224 64 G HA3 0.021 3.981 3.960 0.000 0.000 0.224 64 G C 0.739 175.600 174.900 -0.064 0.000 1.341 64 G CA 0.007 45.078 45.100 -0.048 0.000 0.880 64 G HN 1.169 nan 8.290 nan 0.000 0.566 65 G N -0.550 108.237 108.800 -0.021 0.000 2.485 65 G HA2 -0.122 3.838 3.960 0.000 0.000 0.221 65 G HA3 -0.122 3.838 3.960 0.000 0.000 0.221 65 G C 1.393 176.316 174.900 0.038 0.000 1.115 65 G CA 1.731 46.828 45.100 -0.006 0.000 0.751 65 G HN 0.858 nan 8.290 nan 0.000 0.567 66 E N -0.166 120.066 120.200 0.052 0.000 2.209 66 E HA -0.121 4.229 4.350 0.000 0.000 0.196 66 E C 1.741 178.414 176.600 0.122 0.000 0.993 66 E CA 0.892 57.354 56.400 0.103 0.000 0.819 66 E CB -0.236 29.545 29.700 0.135 0.000 0.745 66 E HN 0.435 nan 8.360 nan 0.000 0.477 67 c N -0.714 117.853 118.600 -0.054 0.000 2.906 67 c HA 0.479 5.050 4.570 0.000 0.000 0.274 67 c C 1.234 174.814 174.090 -0.850 0.000 1.257 67 c CA 0.160 56.299 56.329 -0.316 0.000 1.695 67 c CB -0.339 41.863 42.510 -0.513 0.000 1.958 67 c HN 0.636 nan 8.230 nan 0.000 0.619 68 G N 1.128 109.561 108.800 -0.611 0.000 2.541 68 G HA2 -0.092 3.868 3.960 0.000 0.000 0.208 68 G HA3 -0.092 3.868 3.960 0.000 0.000 0.208 68 G C -0.969 173.616 174.900 -0.525 0.000 1.191 68 G CA 0.336 44.850 45.100 -0.978 0.000 1.217 68 G HN 0.149 nan 8.290 nan 0.000 0.566 69 D N 0.959 121.048 120.400 -0.520 0.000 2.938 69 D HA 0.552 5.192 4.640 0.000 0.000 0.369 69 D C 1.315 177.564 176.300 -0.085 0.000 1.301 69 D CA 1.621 55.483 54.000 -0.229 0.000 0.805 69 D CB -0.100 40.601 40.800 -0.165 0.000 1.161 69 D HN 1.680 nan 8.370 nan 0.000 0.474 70 G N 0.517 109.329 108.800 0.020 0.000 2.685 70 G HA2 -0.437 3.523 3.960 0.000 0.000 0.329 70 G HA3 -0.437 3.523 3.960 0.000 0.000 0.329 70 G C 1.534 176.643 174.900 0.348 0.000 1.271 70 G CA 0.568 45.838 45.100 0.283 0.000 1.003 70 G HN 0.486 nan 8.290 nan 0.000 0.549 71 c N 0.988 119.700 118.600 0.186 0.000 2.485 71 c HA 0.141 4.711 4.570 0.000 0.000 0.283 71 c C 2.320 176.477 174.090 0.111 0.000 1.478 71 c CA 1.070 57.489 56.329 0.149 0.000 1.741 71 c CB -1.633 40.921 42.510 0.074 0.000 1.675 71 c HN 0.577 nan 8.230 nan 0.000 0.573 72 N N 0.367 119.112 118.700 0.076 0.000 2.336 72 N HA 0.334 5.074 4.740 0.000 0.000 0.189 72 N C 0.553 176.056 175.510 -0.012 0.000 1.113 72 N CA 0.961 54.019 53.050 0.014 0.000 0.858 72 N CB 0.269 38.741 38.487 -0.026 0.000 0.970 72 N HN 0.568 nan 8.380 nan 0.000 0.471 73 G N -2.159 106.672 108.800 0.051 0.000 2.539 73 G HA2 0.356 4.316 3.960 0.000 0.000 0.686 73 G HA3 0.356 4.316 3.960 0.000 0.000 0.686 73 G C -0.385 174.182 174.900 -0.554 0.000 1.258 73 G CA -0.677 44.400 45.100 -0.039 0.000 0.846 73 G HN 0.422 nan 8.290 nan 0.000 0.647 74 G N -1.356 106.900 108.800 -0.905 0.000 2.682 74 G HA2 0.801 4.761 3.960 0.000 0.000 0.303 74 G HA3 0.801 4.761 3.960 0.000 0.000 0.303 74 G C -1.307 172.976 174.900 -1.028 0.000 1.341 74 G CA -0.754 43.315 45.100 -1.718 0.000 0.784 74 G HN 1.057 nan 8.290 nan 0.000 0.497 75 F N 0.611 120.273 119.950 -0.479 0.000 2.375 75 F HA 0.383 4.910 4.527 -0.000 0.000 0.361 75 F C -1.579 174.242 175.800 0.035 0.000 1.117 75 F CA -1.880 56.031 58.000 -0.148 0.000 1.037 75 F CB 2.485 41.406 39.000 -0.132 0.000 1.192 75 F HN 0.191 nan 8.300 nan 0.000 0.452 76 P HA -0.269 nan 4.420 nan 0.000 0.215 76 P C 1.769 179.323 177.300 0.423 0.000 1.163 76 P CA 2.298 65.624 63.100 0.378 0.000 0.894 76 P CB 0.092 31.956 31.700 0.274 0.000 0.791 77 S N -1.264 114.601 115.700 0.275 0.000 2.400 77 S HA -0.112 4.358 4.470 0.000 0.000 0.232 77 S C 2.286 177.066 174.600 0.300 0.000 1.025 77 S CA 1.438 59.777 58.200 0.231 0.000 0.993 77 S CB -1.910 61.352 63.200 0.104 0.000 0.808 77 S HN 0.235 nan 8.310 nan 0.000 0.478 78 G N 1.361 110.334 108.800 0.289 0.000 2.408 78 G HA2 0.120 4.080 3.960 0.000 0.000 0.217 78 G HA3 0.120 4.080 3.960 0.000 0.000 0.217 78 G C 1.646 176.742 174.900 0.327 0.000 1.150 78 G CA 0.706 45.967 45.100 0.268 0.000 0.776 78 G HN 0.772 nan 8.290 nan 0.000 0.542 79 A N 0.341 123.393 122.820 0.386 0.000 1.877 79 A HA -0.026 4.294 4.320 0.000 0.000 0.216 79 A C 2.148 179.925 177.584 0.321 0.000 1.186 79 A CA 1.465 53.730 52.037 0.381 0.000 0.620 79 A CB -0.680 18.548 19.000 0.380 0.000 0.822 79 A HN 0.473 nan 8.150 nan 0.000 0.443 80 W N 0.428 121.867 121.300 0.232 0.000 2.425 80 W HA -0.061 4.599 4.660 -0.001 0.000 0.277 80 W C 2.014 178.717 176.519 0.307 0.000 1.231 80 W CA 1.014 58.518 57.345 0.266 0.000 1.248 80 W CB -0.443 29.109 29.460 0.153 0.000 1.117 80 W HN 0.312 nan 8.180 nan 0.000 0.568 81 N N -0.254 118.711 118.700 0.441 0.000 2.142 81 N HA -0.187 4.553 4.740 0.000 0.000 0.186 81 N C 1.562 177.257 175.510 0.308 0.000 1.023 81 N CA 1.316 54.554 53.050 0.314 0.000 0.852 81 N CB -1.141 37.499 38.487 0.255 0.000 0.998 81 N HN 0.151 nan 8.380 nan 0.000 0.424 82 F N -0.113 119.960 119.950 0.205 0.000 2.126 82 F HA -0.216 4.312 4.527 0.002 0.000 0.299 82 F C 2.210 178.117 175.800 0.177 0.000 1.096 82 F CA 1.247 59.346 58.000 0.166 0.000 1.255 82 F CB -0.183 38.910 39.000 0.154 0.000 0.997 82 F HN 0.129 nan 8.300 nan 0.000 0.479 83 W N 1.728 123.051 121.300 0.037 0.000 2.338 83 W HA -0.236 4.424 4.660 0.000 0.000 0.304 83 W C 2.697 179.168 176.519 -0.080 0.000 1.212 83 W CA 2.939 60.216 57.345 -0.113 0.000 1.264 83 W CB -1.052 28.345 29.460 -0.105 0.000 1.142 83 W HN 0.173 nan 8.180 nan 0.000 0.512 84 T N -2.256 112.290 114.554 -0.012 0.000 2.985 84 T HA -0.022 4.328 4.350 0.000 0.000 0.266 84 T C 1.736 176.453 174.700 0.027 0.000 1.076 84 T CA 1.337 63.373 62.100 -0.108 0.000 1.135 84 T CB -0.104 68.740 68.868 -0.041 0.000 0.890 84 T HN -0.073 nan 8.240 nan 0.000 0.480 85 K N 0.767 121.172 120.400 0.009 0.000 2.078 85 K HA 0.263 4.583 4.320 0.000 0.000 0.203 85 K C 2.247 178.853 176.600 0.011 0.000 1.043 85 K CA 0.833 57.130 56.287 0.017 0.000 0.960 85 K CB 0.168 32.681 32.500 0.021 0.000 0.761 85 K HN 0.106 nan 8.250 nan 0.000 0.448 86 K N -0.713 119.489 120.400 -0.331 0.000 2.367 86 K HA 0.275 4.595 4.320 0.000 0.000 0.195 86 K C 0.420 176.556 176.600 -0.774 0.000 1.060 86 K CA 0.665 56.674 56.287 -0.463 0.000 1.022 86 K CB 0.860 32.806 32.500 -0.922 0.000 0.894 86 K HN 0.320 nan 8.250 nan 0.000 0.540 87 G N 1.519 109.774 108.800 -0.908 0.000 2.829 87 G HA2 -0.231 3.729 3.960 0.000 0.000 0.628 87 G HA3 -0.231 3.729 3.960 0.000 0.000 0.628 87 G C -0.974 173.623 174.900 -0.504 0.000 1.412 87 G CA -0.749 43.696 45.100 -1.091 0.000 0.864 87 G HN 0.103 nan 8.290 nan 0.000 0.544 88 L N -0.201 120.889 121.223 -0.223 0.000 2.431 88 L HA 0.678 5.018 4.340 0.000 0.000 0.266 88 L C 0.941 177.767 176.870 -0.073 0.000 0.978 88 L CA -1.260 53.530 54.840 -0.083 0.000 0.822 88 L CB 2.019 44.055 42.059 -0.039 0.000 1.310 88 L HN 1.023 nan 8.230 nan 0.000 0.409 89 V N -0.561 119.280 119.914 -0.121 0.000 3.295 89 V HA 0.643 4.763 4.120 0.000 0.000 0.308 89 V C 0.576 176.631 176.094 -0.064 0.000 1.068 89 V CA -0.509 61.740 62.300 -0.085 0.000 1.062 89 V CB 1.464 33.168 31.823 -0.200 0.000 1.162 89 V HN 0.876 nan 8.190 nan 0.000 0.456 90 S N -0.017 115.647 115.700 -0.061 0.000 2.632 90 S HA 0.808 5.278 4.470 0.000 0.000 0.267 90 S C 0.183 174.668 174.600 -0.192 0.000 1.276 90 S CA 0.055 58.171 58.200 -0.141 0.000 0.998 90 S CB 0.893 64.038 63.200 -0.092 0.000 0.953 90 S HN 2.412 nan 8.310 nan 0.000 0.547 91 G N -0.265 108.426 108.800 -0.182 0.000 2.174 91 G HA2 0.521 4.481 3.960 0.000 0.000 0.312 91 G HA3 0.521 4.481 3.960 0.000 0.000 0.312 91 G C -0.263 174.563 174.900 -0.124 0.000 1.663 91 G CA -0.359 44.646 45.100 -0.158 0.000 0.920 91 G HN 0.995 nan 8.290 nan 0.000 0.664 92 G N 0.167 108.914 108.800 -0.088 0.000 2.574 92 G HA2 0.658 4.618 3.960 0.000 0.000 0.248 92 G HA3 0.658 4.618 3.960 0.000 0.000 0.248 92 G C 0.553 175.457 174.900 0.006 0.000 1.422 92 G CA -1.052 44.019 45.100 -0.049 0.000 1.051 92 G HN 0.771 nan 8.290 nan 0.000 0.560 93 L N -0.640 120.607 121.223 0.041 0.000 2.476 93 L HA 0.143 4.483 4.340 0.000 0.000 0.264 93 L C 0.417 177.380 176.870 0.155 0.000 1.224 93 L CA -0.621 54.292 54.840 0.121 0.000 0.821 93 L CB 0.322 42.449 42.059 0.114 0.000 1.101 93 L HN 0.532 nan 8.230 nan 0.000 0.488 94 Y N 2.635 123.014 120.300 0.130 0.000 2.717 94 Y HA -0.164 4.387 4.550 0.002 0.000 0.330 94 Y C 1.257 177.166 175.900 0.015 0.000 1.217 94 Y CA 0.617 58.767 58.100 0.082 0.000 1.506 94 Y CB 0.041 38.569 38.460 0.113 0.000 1.268 94 Y HN 0.640 nan 8.280 nan 0.000 0.561 95 N N 1.840 120.120 118.700 -0.700 0.000 2.753 95 N HA -0.281 4.459 4.740 0.000 0.000 0.251 95 N C 0.966 176.366 175.510 -0.182 0.000 1.097 95 N CA 1.215 53.929 53.050 -0.559 0.000 0.786 95 N CB -1.165 37.052 38.487 -0.451 0.000 1.137 95 N HN 0.773 nan 8.380 nan 0.000 0.566 96 S N -1.565 114.059 115.700 -0.127 0.000 2.478 96 S HA -0.015 4.455 4.470 0.000 0.000 0.222 96 S C 0.724 175.388 174.600 0.108 0.000 1.008 96 S CA 1.311 59.527 58.200 0.026 0.000 0.928 96 S CB -0.084 63.130 63.200 0.023 0.000 0.781 96 S HN 0.532 nan 8.310 nan 0.000 0.518 97 H N -0.651 118.386 119.070 -0.056 0.000 2.958 97 H HA -0.098 4.458 4.556 0.001 0.000 0.274 97 H C -0.658 174.658 175.328 -0.020 0.000 1.184 97 H CA 0.664 56.688 56.048 -0.039 0.000 1.143 97 H CB -2.328 27.420 29.762 -0.023 0.000 1.297 97 H HN 0.334 nan 8.280 nan 0.000 0.356 98 V N 0.432 120.362 119.914 0.027 0.000 2.407 98 V HA 0.599 4.719 4.120 0.000 0.000 0.278 98 V C 1.258 177.298 176.094 -0.091 0.000 1.037 98 V CA 0.541 62.847 62.300 0.010 0.000 0.900 98 V CB 1.164 32.993 31.823 0.010 0.000 0.983 98 V HN 0.902 nan 8.190 nan 0.000 0.459 99 G N 3.475 112.186 108.800 -0.148 0.000 2.796 99 G HA2 -0.220 3.740 3.960 0.000 0.000 0.571 99 G HA3 -0.220 3.740 3.960 0.000 0.000 0.571 99 G C 0.828 175.176 174.900 -0.920 0.000 1.370 99 G CA -0.103 44.692 45.100 -0.508 0.000 0.856 99 G HN 1.052 nan 8.290 nan 0.000 0.538 100 c N 0.012 117.936 118.600 -1.126 0.000 2.436 100 c HA 0.198 4.768 4.570 0.000 0.000 0.277 100 c C 1.559 175.498 174.090 -0.252 0.000 1.241 100 c CA 1.881 57.786 56.329 -0.708 0.000 1.721 100 c CB -1.014 41.311 42.510 -0.308 0.000 2.043 100 c HN 0.607 nan 8.230 nan 0.000 0.472 101 R N 0.434 120.831 120.500 -0.171 0.000 2.513 101 R HA 0.325 4.665 4.340 0.000 0.000 0.283 101 R C -2.821 173.435 176.300 -0.074 0.000 1.535 101 R CA -1.383 54.672 56.100 -0.075 0.000 1.315 101 R CB 1.170 31.479 30.300 0.014 0.000 1.163 101 R HN 0.341 nan 8.270 nan 0.000 0.573 102 P HA -0.107 nan 4.420 nan 0.000 0.270 102 P C -0.753 176.573 177.300 0.044 0.000 1.223 102 P CA -0.241 62.828 63.100 -0.052 0.000 0.785 102 P CB 0.415 32.038 31.700 -0.129 0.000 0.923 103 Y N 1.582 121.866 120.300 -0.027 0.000 2.610 103 Y HA 0.030 4.580 4.550 -0.001 0.000 0.332 103 Y C 1.553 177.536 175.900 0.138 0.000 1.201 103 Y CA 0.458 58.593 58.100 0.057 0.000 1.465 103 Y CB 0.296 38.844 38.460 0.147 0.000 1.283 103 Y HN 0.346 nan 8.280 nan 0.000 0.563 104 S N 4.181 119.738 115.700 -0.238 0.000 2.556 104 S HA 0.301 4.771 4.470 0.000 0.000 0.216 104 S C 0.051 174.584 174.600 -0.113 0.000 0.970 104 S CA -0.195 57.951 58.200 -0.089 0.000 0.912 104 S CB -0.437 62.689 63.200 -0.123 0.000 0.790 104 S HN 0.477 nan 8.310 nan 0.000 0.504 105 I N 2.853 123.104 120.570 -0.532 0.000 2.339 105 I HA 0.411 4.581 4.170 0.000 0.000 0.290 105 I C -2.686 173.166 176.117 -0.442 0.000 0.994 105 I CA -2.813 58.215 61.300 -0.453 0.000 1.191 105 I CB 1.574 39.269 38.000 -0.509 0.000 1.343 105 I HN -0.077 nan 8.210 nan 0.000 0.458 106 P HA 0.034 nan 4.420 nan 0.000 0.265 106 P C -2.351 174.696 177.300 -0.422 0.000 1.187 106 P CA -0.640 61.823 63.100 -1.061 0.000 0.766 106 P CB -0.235 31.018 31.700 -0.745 0.000 0.820 107 P HA 0.094 nan 4.420 nan 0.000 0.274 107 P C -0.633 176.599 177.300 -0.114 0.000 1.231 107 P CA -0.014 63.046 63.100 -0.066 0.000 0.790 107 P CB 0.588 32.303 31.700 0.025 0.000 0.951 108 c N -0.798 117.737 118.600 -0.110 0.000 3.336 108 c HA 0.531 5.101 4.570 0.000 0.000 0.339 108 c C -0.580 173.365 174.090 -0.241 0.000 1.468 108 c CA -0.918 55.278 56.329 -0.222 0.000 1.287 108 c CB 1.223 43.523 42.510 -0.351 0.000 1.682 108 c HN 0.402 nan 8.230 nan 0.000 0.451 109 E N 1.228 121.273 120.200 -0.258 0.000 2.152 109 E HA 0.263 4.613 4.350 0.000 0.000 0.285 109 E C -0.500 175.876 176.600 -0.373 0.000 1.043 109 E CA 0.190 56.485 56.400 -0.176 0.000 0.839 109 E CB 0.203 29.838 29.700 -0.108 0.000 1.069 109 E HN 0.636 nan 8.360 nan 0.000 0.399 110 H N 3.943 122.897 119.070 -0.193 0.000 2.787 110 H HA 0.106 4.662 4.556 -0.000 0.000 0.275 110 H C 0.098 175.292 175.328 -0.222 0.000 1.183 110 H CA -0.289 55.477 56.048 -0.469 0.000 1.290 110 H CB 0.121 29.541 29.762 -0.571 0.000 1.438 110 H HN 0.581 nan 8.280 nan 0.000 0.487 111 H N -0.135 118.884 119.070 -0.085 0.000 2.820 111 H HA -0.159 4.396 4.556 -0.002 0.000 0.295 111 H C 0.112 175.516 175.328 0.127 0.000 1.187 111 H CA 0.933 56.995 56.048 0.023 0.000 1.144 111 H CB -1.973 27.824 29.762 0.058 0.000 1.354 111 H HN 0.437 nan 8.280 nan 0.000 0.395 112 V N -3.355 116.643 119.914 0.139 0.000 3.216 112 V HA 0.590 4.710 4.120 0.000 0.000 0.302 112 V C -0.005 176.116 176.094 0.045 0.000 1.286 112 V CA -1.310 61.062 62.300 0.119 0.000 1.048 112 V CB 2.712 34.637 31.823 0.170 0.000 1.081 112 V HN 0.070 nan 8.190 nan 0.000 0.442 113 N N 0.720 119.440 118.700 0.034 0.000 2.509 113 N HA 0.865 5.605 4.740 0.000 0.000 0.287 113 N C 0.070 175.591 175.510 0.017 0.000 1.121 113 N CA 0.618 53.674 53.050 0.011 0.000 0.977 113 N CB 1.905 40.396 38.487 0.006 0.000 1.167 113 N HN 1.381 nan 8.380 nan 0.000 0.476 114 G N -1.128 107.675 108.800 0.005 0.000 2.489 114 G HA2 0.166 4.126 3.960 0.000 0.000 0.305 114 G HA3 0.166 4.126 3.960 0.000 0.000 0.305 114 G C 0.288 175.189 174.900 0.002 0.000 1.311 114 G CA -0.131 44.977 45.100 0.013 0.000 0.813 114 G HN 0.380 nan 8.290 nan 0.000 0.480 115 S N -0.997 114.709 115.700 0.009 0.000 2.461 115 S HA 0.124 4.594 4.470 0.000 0.000 0.228 115 S C 1.080 175.677 174.600 -0.005 0.000 1.005 115 S CA 0.336 58.539 58.200 0.005 0.000 0.942 115 S CB -0.080 63.129 63.200 0.014 0.000 0.776 115 S HN 0.553 nan 8.310 nan 0.000 0.514 116 R N 1.890 122.384 120.500 -0.010 0.000 2.577 116 R HA 0.447 4.787 4.340 0.000 0.000 0.269 116 R C -2.769 173.495 176.300 -0.059 0.000 1.084 116 R CA -2.069 54.013 56.100 -0.030 0.000 1.163 116 R CB -0.307 29.975 30.300 -0.030 0.000 1.100 116 R HN 0.191 nan 8.270 nan 0.000 0.547 117 P HA 0.066 nan 4.420 nan 0.000 0.272 117 P C -2.394 174.821 177.300 -0.142 0.000 1.223 117 P CA -1.096 61.945 63.100 -0.099 0.000 0.784 117 P CB 0.178 31.816 31.700 -0.103 0.000 0.923 118 P HA 0.039 nan 4.420 nan 0.000 0.275 118 P C -0.471 176.670 177.300 -0.264 0.000 1.227 118 P CA -0.044 62.935 63.100 -0.201 0.000 0.781 118 P CB 0.453 32.058 31.700 -0.159 0.000 0.906 119 c N 2.404 120.768 118.600 -0.393 0.000 2.676 119 c HA 0.317 4.888 4.570 0.000 0.000 0.416 119 c C 1.208 175.105 174.090 -0.320 0.000 1.299 119 c CA 0.334 56.399 56.329 -0.440 0.000 2.048 119 c CB -0.499 41.579 42.510 -0.720 0.000 2.713 119 c HN 0.654 nan 8.230 nan 0.000 0.624 120 T N -0.458 113.945 114.554 -0.252 0.000 2.864 120 T HA 0.453 4.803 4.350 0.000 0.000 0.299 120 T C 1.060 175.664 174.700 -0.161 0.000 1.011 120 T CA 0.060 62.051 62.100 -0.183 0.000 0.975 120 T CB 1.323 70.108 68.868 -0.140 0.000 0.962 120 T HN 0.893 nan 8.240 nan 0.000 0.448 121 G N 2.342 111.052 108.800 -0.151 0.000 2.606 121 G HA2 -0.206 3.754 3.960 0.000 0.000 0.223 121 G HA3 -0.206 3.754 3.960 0.000 0.000 0.223 121 G C 0.405 175.255 174.900 -0.084 0.000 1.106 121 G CA 0.525 45.556 45.100 -0.115 0.000 0.745 121 G HN 0.841 nan 8.290 nan 0.000 0.597 122 E N 0.737 120.889 120.200 -0.080 0.000 2.166 122 E HA 0.463 4.813 4.350 0.000 0.000 0.279 122 E C 0.195 176.756 176.600 -0.065 0.000 1.095 122 E CA -0.080 56.282 56.400 -0.062 0.000 0.888 122 E CB 0.789 30.455 29.700 -0.058 0.000 1.041 122 E HN 0.237 nan 8.360 nan 0.000 0.414 123 G N 3.287 112.056 108.800 -0.051 0.000 2.753 123 G HA2 0.205 4.166 3.960 0.000 0.000 0.295 123 G HA3 0.205 4.166 3.960 0.000 0.000 0.295 123 G C -1.148 173.733 174.900 -0.031 0.000 1.437 123 G CA -0.742 44.328 45.100 -0.050 0.000 1.094 123 G HN 0.288 nan 8.290 nan 0.000 0.540 124 D N 1.149 121.528 120.400 -0.035 0.000 2.253 124 D HA 0.405 5.045 4.640 0.000 0.000 0.249 124 D C 0.411 176.700 176.300 -0.019 0.000 1.049 124 D CA 0.107 54.093 54.000 -0.024 0.000 0.929 124 D CB 1.538 42.322 40.800 -0.027 0.000 1.176 124 D HN 0.195 nan 8.370 nan 0.000 0.437 125 T N 2.755 117.308 114.554 -0.002 0.000 2.834 125 T HA 0.272 4.622 4.350 0.000 0.000 0.298 125 T C -1.943 172.748 174.700 -0.013 0.000 0.966 125 T CA -0.841 61.265 62.100 0.009 0.000 1.141 125 T CB 0.548 69.436 68.868 0.032 0.000 0.905 125 T HN 0.117 nan 8.240 nan 0.000 0.535 126 P HA 0.208 nan 4.420 nan 0.000 0.272 126 P C 0.097 177.381 177.300 -0.028 0.000 1.240 126 P CA -0.590 62.484 63.100 -0.044 0.000 0.791 126 P CB 0.573 32.228 31.700 -0.075 0.000 0.978 127 K N 0.062 120.443 120.400 -0.031 0.000 2.319 127 K HA 0.145 4.465 4.320 0.000 0.000 0.265 127 K C -0.049 176.534 176.600 -0.028 0.000 1.000 127 K CA -0.190 56.081 56.287 -0.027 0.000 0.943 127 K CB 0.274 32.755 32.500 -0.031 0.000 0.950 127 K HN 0.470 nan 8.250 nan 0.000 0.485 128 c N 2.787 121.373 118.600 -0.023 0.000 2.289 128 c HA 0.222 4.792 4.570 0.000 0.000 0.340 128 c C 0.334 174.386 174.090 -0.063 0.000 1.152 128 c CA -0.276 56.039 56.329 -0.023 0.000 1.650 128 c CB -1.221 41.289 42.510 0.000 0.000 2.203 128 c HN 0.619 nan 8.230 nan 0.000 0.511 129 S N 5.081 120.724 115.700 -0.094 0.000 2.438 129 S HA 0.422 4.892 4.470 0.000 0.000 0.316 129 S C 0.115 174.511 174.600 -0.340 0.000 1.084 129 S CA -0.494 57.614 58.200 -0.154 0.000 1.107 129 S CB 0.265 63.403 63.200 -0.102 0.000 0.981 129 S HN 0.840 nan 8.310 nan 0.000 0.466 130 K N 3.891 123.990 120.400 -0.503 0.000 3.001 130 K HA 0.176 4.496 4.320 0.000 0.000 0.257 130 K C -0.015 176.104 176.600 -0.801 0.000 1.290 130 K CA -0.191 55.370 56.287 -1.210 0.000 1.252 130 K CB -0.133 31.874 32.500 -0.821 0.000 1.656 130 K HN 0.736 nan 8.250 nan 0.000 0.351 131 T N -3.186 111.121 114.554 -0.411 0.000 2.883 131 T HA 0.402 4.752 4.350 0.000 0.000 0.301 131 T C -0.055 174.697 174.700 0.086 0.000 1.158 131 T CA -0.859 61.209 62.100 -0.054 0.000 1.007 131 T CB 1.126 69.969 68.868 -0.040 0.000 1.186 131 T HN 0.124 nan 8.240 nan 0.000 0.499 132 c N 2.057 120.756 118.600 0.166 0.000 2.335 132 c HA 0.664 5.235 4.570 0.000 0.000 0.363 132 c C 0.953 175.107 174.090 0.106 0.000 1.198 132 c CA -0.776 55.649 56.329 0.161 0.000 2.279 132 c CB 0.588 43.276 42.510 0.297 0.000 2.334 132 c HN 1.101 nan 8.230 nan 0.000 0.559 133 E N 2.627 122.866 120.200 0.065 0.000 2.422 133 E HA 0.187 4.537 4.350 0.000 0.000 0.260 133 E C -2.378 174.293 176.600 0.119 0.000 1.108 133 E CA -0.676 55.762 56.400 0.063 0.000 0.943 133 E CB -0.199 29.520 29.700 0.032 0.000 0.961 133 E HN 0.429 nan 8.360 nan 0.000 0.443 134 P HA 0.016 nan 4.420 nan 0.000 0.268 134 P C 0.687 178.055 177.300 0.113 0.000 1.204 134 P CA 0.838 63.993 63.100 0.093 0.000 0.768 134 P CB 0.948 32.688 31.700 0.066 0.000 0.842 135 G N 1.818 110.678 108.800 0.100 0.000 2.258 135 G HA2 -0.283 3.677 3.960 0.000 0.000 0.233 135 G HA3 -0.283 3.677 3.960 0.000 0.000 0.233 135 G C -0.182 174.786 174.900 0.114 0.000 1.006 135 G CA -0.016 45.137 45.100 0.088 0.000 0.620 135 G HN 0.612 nan 8.290 nan 0.000 0.511 136 Y N 2.480 122.804 120.300 0.041 0.000 2.309 136 Y HA 0.608 5.158 4.550 0.001 0.000 0.327 136 Y C 0.258 176.183 175.900 0.040 0.000 1.172 136 Y CA 0.223 58.348 58.100 0.042 0.000 1.280 136 Y CB 1.411 39.901 38.460 0.050 0.000 1.234 136 Y HN 0.192 nan 8.280 nan 0.000 0.512 137 S N 7.018 122.203 115.700 -0.859 0.000 2.549 137 S HA 0.501 4.971 4.470 0.000 0.000 0.280 137 S C -2.611 171.475 174.600 -0.856 0.000 1.109 137 S CA -1.221 56.644 58.200 -0.559 0.000 0.905 137 S CB 2.108 65.136 63.200 -0.286 0.000 1.081 137 S HN 0.604 nan 8.310 nan 0.000 0.477 138 P HA 0.278 nan 4.420 nan 0.000 0.323 138 P C -0.141 177.184 177.300 0.042 0.000 1.309 138 P CA -0.448 62.591 63.100 -0.102 0.000 0.739 138 P CB 0.125 31.800 31.700 -0.042 0.000 1.454 139 S N -1.844 113.900 115.700 0.073 0.000 2.596 139 S HA -0.033 4.437 4.470 0.000 0.000 0.260 139 S C 1.310 176.025 174.600 0.192 0.000 1.336 139 S CA -0.266 58.018 58.200 0.140 0.000 0.993 139 S CB -0.462 62.804 63.200 0.110 0.000 0.923 139 S HN 0.486 nan 8.310 nan 0.000 0.567 140 Y N 1.750 122.112 120.300 0.102 0.000 2.081 140 Y HA -0.239 4.311 4.550 -0.000 0.000 0.280 140 Y C 2.573 178.516 175.900 0.071 0.000 1.163 140 Y CA 2.500 60.653 58.100 0.088 0.000 1.135 140 Y CB -0.422 38.077 38.460 0.064 0.000 0.970 140 Y HN 0.872 nan 8.280 nan 0.000 0.498 141 K N 0.313 120.800 120.400 0.145 0.000 2.063 141 K HA -0.226 4.094 4.320 0.000 0.000 0.208 141 K C 1.753 178.350 176.600 -0.006 0.000 1.048 141 K CA 2.101 58.419 56.287 0.052 0.000 0.928 141 K CB -0.270 32.308 32.500 0.131 0.000 0.713 141 K HN 0.540 nan 8.250 nan 0.000 0.442 142 E N -0.000 120.212 120.200 0.019 0.000 2.347 142 E HA -0.141 4.209 4.350 0.000 0.000 0.196 142 E C 0.867 177.447 176.600 -0.032 0.000 1.008 142 E CA 0.850 57.252 56.400 0.003 0.000 0.852 142 E CB 0.085 29.794 29.700 0.014 0.000 0.783 142 E HN 0.350 nan 8.360 nan 0.000 0.505 143 D N 0.419 120.798 120.400 -0.036 0.000 2.339 143 D HA -0.014 4.626 4.640 0.000 0.000 0.217 143 D C -0.100 176.115 176.300 -0.142 0.000 1.050 143 D CA 0.129 54.118 54.000 -0.017 0.000 0.856 143 D CB 0.304 41.196 40.800 0.153 0.000 0.922 143 D HN -0.218 nan 8.370 nan 0.000 0.518 144 K N 0.639 120.900 120.400 -0.232 0.000 2.368 144 K HA 0.137 4.457 4.320 0.000 0.000 0.282 144 K C -0.712 175.675 176.600 -0.356 0.000 1.035 144 K CA -0.025 56.066 56.287 -0.327 0.000 0.973 144 K CB 0.623 32.866 32.500 -0.428 0.000 0.957 144 K HN 0.291 nan 8.250 nan 0.000 0.474 145 H N 1.878 120.820 119.070 -0.212 0.000 2.511 145 H HA 0.317 4.873 4.556 0.000 0.000 0.328 145 H C -0.699 174.569 175.328 -0.100 0.000 1.044 145 H CA -0.357 55.691 56.048 -0.002 0.000 1.212 145 H CB 0.475 30.306 29.762 0.114 0.000 1.428 145 H HN 0.303 nan 8.280 nan 0.000 0.483 146 F N 0.948 120.887 119.950 -0.018 0.000 2.425 146 F HA 0.514 5.041 4.527 0.001 0.000 0.331 146 F C 1.243 176.536 175.800 -0.845 0.000 1.085 146 F CA -0.622 57.165 58.000 -0.354 0.000 1.028 146 F CB 1.540 40.369 39.000 -0.285 0.000 1.177 146 F HN 0.581 nan 8.300 nan 0.000 0.487 147 G N 0.004 107.908 108.800 -1.492 0.000 2.412 147 G HA2 0.376 4.336 3.960 0.000 0.000 0.318 147 G HA3 0.376 4.336 3.960 0.000 0.000 0.318 147 G C -0.394 174.068 174.900 -0.731 0.000 1.146 147 G CA -0.400 43.476 45.100 -2.040 0.000 0.882 147 G HN 0.887 nan 8.290 nan 0.000 0.501 148 c N 0.604 118.925 118.600 -0.466 0.000 3.038 148 c HA 0.573 5.143 4.570 0.000 0.000 0.279 148 c C 1.004 175.037 174.090 -0.094 0.000 1.276 148 c CA 0.173 56.378 56.329 -0.206 0.000 1.697 148 c CB -1.622 40.808 42.510 -0.134 0.000 2.032 148 c HN 0.885 nan 8.230 nan 0.000 0.636 149 S N -0.857 114.804 115.700 -0.064 0.000 2.543 149 S HA 0.592 5.062 4.470 0.000 0.000 0.274 149 S C -1.073 173.610 174.600 0.138 0.000 1.149 149 S CA -0.313 57.940 58.200 0.089 0.000 0.866 149 S CB 1.508 64.825 63.200 0.194 0.000 1.111 149 S HN 0.117 nan 8.310 nan 0.000 0.457 150 S N 1.791 117.586 115.700 0.158 0.000 2.733 150 S HA 0.789 5.259 4.470 0.000 0.000 0.294 150 S C -1.311 173.334 174.600 0.076 0.000 1.149 150 S CA -0.620 57.640 58.200 0.100 0.000 1.034 150 S CB 0.224 63.553 63.200 0.216 0.000 1.015 150 S HN 1.190 nan 8.310 nan 0.000 0.486 151 Y N 0.648 120.937 120.300 -0.018 0.000 2.677 151 Y HA 0.844 5.394 4.550 0.000 0.000 0.334 151 Y C -0.592 175.234 175.900 -0.123 0.000 1.154 151 Y CA -1.317 56.750 58.100 -0.056 0.000 1.070 151 Y CB 0.795 39.226 38.460 -0.049 0.000 1.294 151 Y HN 0.343 nan 8.280 nan 0.000 0.475 152 S N 0.993 116.784 115.700 0.153 0.000 2.473 152 S HA 0.622 5.092 4.470 0.000 0.000 0.307 152 S C -0.940 173.712 174.600 0.087 0.000 1.094 152 S CA -0.812 57.412 58.200 0.040 0.000 1.070 152 S CB 1.511 64.718 63.200 0.012 0.000 1.019 152 S HN 0.550 nan 8.310 nan 0.000 0.480 153 V N 2.817 122.756 119.914 0.040 0.000 2.546 153 V HA 0.539 4.659 4.120 0.000 0.000 0.284 153 V C 0.821 176.914 176.094 -0.001 0.000 1.050 153 V CA -0.825 61.494 62.300 0.032 0.000 0.981 153 V CB 0.943 32.773 31.823 0.012 0.000 0.990 153 V HN 1.034 nan 8.190 nan 0.000 0.474 154 A N 3.561 126.381 122.820 -0.001 0.000 2.507 154 A HA 0.099 4.419 4.320 0.000 0.000 0.235 154 A C 0.868 178.452 177.584 0.000 0.000 1.070 154 A CA -0.085 51.951 52.037 -0.002 0.000 0.768 154 A CB -0.135 18.862 19.000 -0.004 0.000 1.011 154 A HN 0.858 nan 8.150 nan 0.000 0.502 155 N N 2.093 120.798 118.700 0.008 0.000 3.027 155 N HA -0.030 4.711 4.740 0.000 0.000 0.309 155 N C -0.852 174.678 175.510 0.032 0.000 1.222 155 N CA 0.219 53.282 53.050 0.022 0.000 1.187 155 N CB -0.707 37.797 38.487 0.028 0.000 1.458 155 N HN 0.618 nan 8.380 nan 0.000 0.535 156 N N 1.313 120.032 118.700 0.032 0.000 2.533 156 N HA 0.008 4.748 4.740 0.000 0.000 0.289 156 N C 0.566 176.108 175.510 0.053 0.000 1.103 156 N CA -0.259 52.809 53.050 0.031 0.000 0.877 156 N CB 1.231 39.722 38.487 0.006 0.000 1.419 156 N HN 0.346 nan 8.380 nan 0.000 0.517 157 E N 2.669 122.918 120.200 0.081 0.000 2.086 157 E HA -0.273 4.077 4.350 0.000 0.000 0.205 157 E C 0.555 177.161 176.600 0.009 0.000 1.027 157 E CA 1.756 58.229 56.400 0.122 0.000 0.830 157 E CB 0.354 30.062 29.700 0.013 0.000 0.751 157 E HN 0.376 nan 8.360 nan 0.000 0.456 158 K N 0.710 121.068 120.400 -0.071 0.000 2.057 158 K HA -0.110 4.211 4.320 0.000 0.000 0.207 158 K C 1.985 178.530 176.600 -0.092 0.000 1.049 158 K CA 1.520 57.729 56.287 -0.130 0.000 0.931 158 K CB -0.148 32.284 32.500 -0.114 0.000 0.714 158 K HN 0.245 nan 8.250 nan 0.000 0.440 159 E N -0.269 119.907 120.200 -0.041 0.000 2.106 159 E HA -0.145 4.205 4.350 0.000 0.000 0.192 159 E C 1.660 178.257 176.600 -0.005 0.000 0.984 159 E CA 0.886 57.271 56.400 -0.024 0.000 0.806 159 E CB -0.074 29.616 29.700 -0.017 0.000 0.750 159 E HN 0.102 nan 8.360 nan 0.000 0.458 160 I N 0.595 121.173 120.570 0.014 0.000 2.252 160 I HA -0.247 3.923 4.170 0.000 0.000 0.245 160 I C 2.251 178.404 176.117 0.060 0.000 1.102 160 I CA 1.420 62.731 61.300 0.018 0.000 1.385 160 I CB -0.508 37.479 38.000 -0.021 0.000 1.064 160 I HN 0.138 nan 8.210 nan 0.000 0.414 161 M N -0.118 119.484 119.600 0.002 0.000 2.117 161 M HA -0.190 4.290 4.480 0.000 0.000 0.262 161 M C 2.392 178.646 176.300 -0.077 0.000 1.065 161 M CA 2.024 57.153 55.300 -0.285 0.000 1.114 161 M CB -0.490 31.559 32.600 -0.918 0.000 1.361 161 M HN 0.284 nan 8.290 nan 0.000 0.408 162 A N -0.054 122.731 122.820 -0.059 0.000 1.902 162 A HA -0.215 4.105 4.320 0.000 0.000 0.217 162 A C 1.932 179.603 177.584 0.145 0.000 1.181 162 A CA 2.109 54.168 52.037 0.036 0.000 0.623 162 A CB -0.683 18.313 19.000 -0.006 0.000 0.818 162 A HN 0.464 nan 8.150 nan 0.000 0.443 163 E N 0.445 120.714 120.200 0.115 0.000 2.058 163 E HA -0.164 4.186 4.350 0.000 0.000 0.194 163 E C 1.691 178.419 176.600 0.214 0.000 0.997 163 E CA 1.720 58.209 56.400 0.148 0.000 0.801 163 E CB -0.445 29.322 29.700 0.112 0.000 0.746 163 E HN 0.628 nan 8.360 nan 0.000 0.450 164 I N -0.296 120.415 120.570 0.235 0.000 2.142 164 I HA -0.269 3.901 4.170 0.000 0.000 0.240 164 I C 2.212 178.510 176.117 0.302 0.000 1.078 164 I CA 1.503 62.990 61.300 0.311 0.000 1.343 164 I CB -0.465 37.792 38.000 0.430 0.000 1.046 164 I HN 0.205 nan 8.210 nan 0.000 0.405 165 Y N 1.657 121.949 120.300 -0.014 0.000 2.151 165 Y HA -0.357 4.193 4.550 -0.000 0.000 0.284 165 Y C 2.647 178.639 175.900 0.153 0.000 1.166 165 Y CA 2.139 60.073 58.100 -0.278 0.000 1.163 165 Y CB -0.050 38.327 38.460 -0.137 0.000 0.974 165 Y HN 0.020 nan 8.280 nan 0.000 0.511 166 K N -0.462 120.133 120.400 0.326 0.000 2.099 166 K HA -0.025 4.295 4.320 0.000 0.000 0.203 166 K C 1.078 177.914 176.600 0.394 0.000 1.047 166 K CA 1.478 57.953 56.287 0.313 0.000 0.963 166 K CB -0.080 32.589 32.500 0.282 0.000 0.759 166 K HN 0.411 nan 8.250 nan 0.000 0.451 167 N N -0.540 118.381 118.700 0.369 0.000 2.205 167 N HA 0.152 4.892 4.740 0.000 0.000 0.201 167 N C -0.286 175.376 175.510 0.255 0.000 1.128 167 N CA 0.079 53.367 53.050 0.398 0.000 0.867 167 N CB 1.481 40.148 38.487 0.301 0.000 0.996 167 N HN 0.318 nan 8.380 nan 0.000 0.503 168 G N 1.146 110.061 108.800 0.190 0.000 2.592 168 G HA2 -0.156 3.804 3.960 0.000 0.000 0.684 168 G HA3 -0.156 3.804 3.960 0.000 0.000 0.684 168 G C -2.979 172.018 174.900 0.163 0.000 1.291 168 G CA -1.280 43.801 45.100 -0.031 0.000 0.891 168 G HN -0.155 nan 8.290 nan 0.000 0.544 169 P HA 0.372 nan 4.420 nan 0.000 0.266 169 P C 0.482 177.859 177.300 0.128 0.000 1.193 169 P CA 0.451 63.653 63.100 0.170 0.000 0.770 169 P CB 0.913 32.699 31.700 0.144 0.000 0.836 170 V N -0.631 119.333 119.914 0.084 0.000 3.158 170 V HA 0.604 4.725 4.120 0.000 0.000 0.315 170 V C -0.372 175.742 176.094 0.033 0.000 1.148 170 V CA -1.033 61.266 62.300 -0.002 0.000 1.042 170 V CB 1.908 33.671 31.823 -0.100 0.000 1.101 170 V HN 0.447 nan 8.190 nan 0.000 0.448 171 E N 0.023 120.236 120.200 0.022 0.000 2.204 171 E HA 0.714 5.064 4.350 0.000 0.000 0.276 171 E C -0.205 176.382 176.600 -0.023 0.000 0.974 171 E CA -0.159 56.294 56.400 0.089 0.000 0.815 171 E CB 1.729 31.621 29.700 0.320 0.000 1.119 171 E HN 1.222 nan 8.360 nan 0.000 0.393 172 G N 1.197 109.987 108.800 -0.017 0.000 2.766 172 G HA2 0.769 4.729 3.960 0.000 0.000 0.288 172 G HA3 0.769 4.729 3.960 0.000 0.000 0.288 172 G C -1.634 173.284 174.900 0.030 0.000 1.408 172 G CA -0.313 44.765 45.100 -0.036 0.000 0.852 172 G HN 0.661 nan 8.290 nan 0.000 0.487 173 A N -0.887 121.975 122.820 0.069 0.000 2.574 173 A HA 0.906 5.226 4.320 0.000 0.000 0.297 173 A C -1.276 176.440 177.584 0.219 0.000 1.062 173 A CA -0.611 51.493 52.037 0.111 0.000 0.686 173 A CB 1.403 20.431 19.000 0.047 0.000 1.285 173 A HN 2.057 nan 8.150 nan 0.000 0.403 174 F N -0.750 119.163 119.950 -0.062 0.000 2.686 174 F HA 0.805 5.334 4.527 0.003 0.000 0.311 174 F C -0.384 175.351 175.800 -0.109 0.000 1.128 174 F CA -1.060 56.905 58.000 -0.059 0.000 0.946 174 F CB 1.025 40.003 39.000 -0.037 0.000 1.336 174 F HN 0.330 nan 8.300 nan 0.000 0.457 175 S N 1.418 117.018 115.700 -0.166 0.000 2.499 175 S HA 0.540 5.010 4.470 0.000 0.000 0.275 175 S C -0.458 173.796 174.600 -0.576 0.000 1.257 175 S CA -0.607 57.358 58.200 -0.392 0.000 1.050 175 S CB 0.962 64.000 63.200 -0.269 0.000 0.937 175 S HN 0.530 nan 8.310 nan 0.000 0.490 176 V N 5.006 124.468 119.914 -0.754 0.000 2.407 176 V HA 0.360 4.480 4.120 0.000 0.000 0.278 176 V C -0.798 174.987 176.094 -0.515 0.000 1.037 176 V CA -0.441 61.488 62.300 -0.619 0.000 0.900 176 V CB 0.211 31.682 31.823 -0.585 0.000 0.983 176 V HN 0.758 nan 8.190 nan 0.000 0.459 177 Y N 1.816 122.061 120.300 -0.093 0.000 2.528 177 Y HA 0.263 4.813 4.550 -0.001 0.000 0.335 177 Y C 1.679 177.655 175.900 0.126 0.000 1.093 177 Y CA -0.089 57.993 58.100 -0.030 0.000 1.134 177 Y CB 1.982 40.326 38.460 -0.193 0.000 1.253 177 Y HN 0.691 nan 8.280 nan 0.000 0.478 178 S N -0.511 115.350 115.700 0.268 0.000 2.402 178 S HA -0.263 4.207 4.470 0.000 0.000 0.233 178 S C 1.321 176.081 174.600 0.268 0.000 1.030 178 S CA 1.884 60.205 58.200 0.203 0.000 1.003 178 S CB -0.481 62.812 63.200 0.155 0.000 0.813 178 S HN 0.875 nan 8.310 nan 0.000 0.477 179 D N 0.619 121.251 120.400 0.386 0.000 2.310 179 D HA -0.130 4.510 4.640 0.000 0.000 0.212 179 D C 1.506 178.097 176.300 0.485 0.000 0.965 179 D CA 0.543 54.788 54.000 0.409 0.000 0.879 179 D CB -0.871 40.199 40.800 0.449 0.000 0.921 179 D HN 0.570 nan 8.370 nan 0.000 0.510 180 F N 1.343 121.482 119.950 0.316 0.000 2.259 180 F HA 0.065 4.591 4.527 -0.002 0.000 0.298 180 F C 2.002 177.938 175.800 0.226 0.000 1.088 180 F CA 0.655 58.685 58.000 0.050 0.000 1.358 180 F CB -0.061 38.793 39.000 -0.242 0.000 1.040 180 F HN -0.145 nan 8.300 nan 0.000 0.505 181 L N 0.216 121.568 121.223 0.215 0.000 2.129 181 L HA -0.230 4.110 4.340 0.000 0.000 0.212 181 L C 1.797 178.831 176.870 0.273 0.000 1.087 181 L CA 1.089 56.028 54.840 0.165 0.000 0.757 181 L CB -0.778 41.201 42.059 -0.134 0.000 0.896 181 L HN 0.246 nan 8.230 nan 0.000 0.434 182 L N -1.573 119.742 121.223 0.152 0.000 2.653 182 L HA 0.080 4.420 4.340 0.000 0.000 0.231 182 L C 0.564 177.409 176.870 -0.042 0.000 1.153 182 L CA -0.605 54.282 54.840 0.078 0.000 0.933 182 L CB -0.425 41.680 42.059 0.076 0.000 1.175 182 L HN 0.120 nan 8.230 nan 0.000 0.473 183 Y N 1.368 121.533 120.300 -0.226 0.000 2.811 183 Y HA -0.188 4.361 4.550 -0.001 0.000 0.334 183 Y C 1.093 176.707 175.900 -0.477 0.000 1.247 183 Y CA 0.972 58.877 58.100 -0.326 0.000 1.526 183 Y CB 0.574 38.727 38.460 -0.513 0.000 1.284 183 Y HN -0.071 nan 8.280 nan 0.000 0.586 184 K N 2.001 121.736 120.400 -1.108 0.000 2.567 184 K HA 0.241 4.561 4.320 0.000 0.000 0.199 184 K C -0.800 175.253 176.600 -0.912 0.000 1.412 184 K CA 0.794 56.600 56.287 -0.802 0.000 1.020 184 K CB 0.653 32.894 32.500 -0.433 0.000 1.487 184 K HN 0.689 nan 8.250 nan 0.000 0.531 185 S N -1.851 113.181 115.700 -1.114 0.000 2.661 185 S HA 0.705 5.175 4.470 0.000 0.000 0.268 185 S C 0.084 174.501 174.600 -0.305 0.000 1.162 185 S CA -0.479 57.385 58.200 -0.559 0.000 0.817 185 S CB 0.928 63.975 63.200 -0.256 0.000 1.141 185 S HN 0.616 nan 8.310 nan 0.000 0.477 186 G N -0.636 108.147 108.800 -0.029 0.000 2.741 186 G HA2 0.016 3.976 3.960 0.000 0.000 0.222 186 G HA3 0.016 3.976 3.960 0.000 0.000 0.222 186 G C -0.799 174.230 174.900 0.214 0.000 1.364 186 G CA -0.449 44.683 45.100 0.053 0.000 0.866 186 G HN 1.726 nan 8.290 nan 0.000 0.555 187 V N 1.153 121.165 119.914 0.164 0.000 2.364 187 V HA 0.419 4.540 4.120 0.000 0.000 0.272 187 V C 0.394 176.671 176.094 0.304 0.000 1.036 187 V CA -0.227 62.198 62.300 0.209 0.000 0.880 187 V CB 0.876 32.783 31.823 0.140 0.000 0.991 187 V HN 0.839 nan 8.190 nan 0.000 0.460 188 Y N 5.373 125.878 120.300 0.340 0.000 2.526 188 Y HA 0.289 4.839 4.550 -0.001 0.000 0.330 188 Y C 0.360 176.424 175.900 0.275 0.000 1.156 188 Y CA 0.414 58.737 58.100 0.372 0.000 1.419 188 Y CB 0.417 39.132 38.460 0.425 0.000 1.250 188 Y HN 0.621 nan 8.280 nan 0.000 0.540 189 Q N 4.835 124.240 119.800 -0.657 0.000 2.285 189 Q HA 0.106 4.446 4.340 0.000 0.000 0.269 189 Q C -1.586 174.076 176.000 -0.563 0.000 1.030 189 Q CA -1.098 54.360 55.803 -0.574 0.000 0.788 189 Q CB 1.454 29.987 28.738 -0.341 0.000 1.266 189 Q HN 0.778 nan 8.270 nan 0.000 0.438 190 H N 2.184 121.147 119.070 -0.180 0.000 2.975 190 H HA 0.171 4.726 4.556 -0.000 0.000 0.303 190 H C 0.360 175.683 175.328 -0.010 0.000 1.023 190 H CA 0.413 56.450 56.048 -0.019 0.000 1.473 190 H CB 0.587 30.415 29.762 0.109 0.000 1.498 190 H HN 0.431 nan 8.280 nan 0.000 0.549 191 V N 1.221 120.943 119.914 -0.321 0.000 3.480 191 V HA 0.349 4.469 4.120 0.000 0.000 0.263 191 V C 0.481 176.375 176.094 -0.333 0.000 1.442 191 V CA 0.461 62.548 62.300 -0.354 0.000 1.053 191 V CB 0.158 31.905 31.823 -0.126 0.000 0.846 191 V HN 0.633 nan 8.190 nan 0.000 0.440 192 S N -1.137 114.490 115.700 -0.121 0.000 2.643 192 S HA 0.732 5.203 4.470 0.000 0.000 0.270 192 S C -0.400 174.377 174.600 0.295 0.000 1.166 192 S CA 0.523 58.756 58.200 0.055 0.000 0.815 192 S CB 1.197 64.432 63.200 0.058 0.000 1.139 192 S HN 2.329 nan 8.310 nan 0.000 0.472 193 G N 1.933 110.883 108.800 0.251 0.000 2.697 193 G HA2 0.070 4.031 3.960 0.000 0.000 0.686 193 G HA3 0.070 4.031 3.960 0.000 0.000 0.686 193 G C -0.884 174.221 174.900 0.341 0.000 1.179 193 G CA -0.237 45.034 45.100 0.284 0.000 0.765 193 G HN 1.031 nan 8.290 nan 0.000 0.649 194 E N 1.936 122.279 120.200 0.239 0.000 2.398 194 E HA 0.459 4.809 4.350 0.000 0.000 0.263 194 E C 0.779 177.497 176.600 0.197 0.000 1.046 194 E CA -0.844 55.682 56.400 0.209 0.000 0.908 194 E CB 1.591 31.360 29.700 0.114 0.000 0.963 194 E HN 0.647 nan 8.360 nan 0.000 0.431 195 I N 3.331 123.969 120.570 0.113 0.000 2.556 195 I HA -0.103 4.067 4.170 0.000 0.000 0.284 195 I C 0.558 176.573 176.117 -0.171 0.000 1.114 195 I CA -0.104 61.058 61.300 -0.230 0.000 1.418 195 I CB 0.726 38.538 38.000 -0.312 0.000 1.394 195 I HN 0.817 nan 8.210 nan 0.000 0.552 196 M N 6.172 125.631 119.600 -0.236 0.000 2.534 196 M HA 0.272 4.752 4.480 0.000 0.000 0.263 196 M C 0.811 177.007 176.300 -0.174 0.000 1.152 196 M CA 0.540 55.746 55.300 -0.156 0.000 1.145 196 M CB -0.403 32.116 32.600 -0.136 0.000 1.333 196 M HN 0.787 nan 8.290 nan 0.000 0.477 197 G N -0.573 108.073 108.800 -0.256 0.000 2.347 197 G HA2 0.218 4.178 3.960 0.000 0.000 0.341 197 G HA3 0.218 4.178 3.960 0.000 0.000 0.341 197 G C -0.557 174.182 174.900 -0.268 0.000 1.287 197 G CA -0.737 44.237 45.100 -0.211 0.000 0.984 197 G HN 0.426 nan 8.290 nan 0.000 0.526 198 G N -1.264 107.424 108.800 -0.186 0.000 2.539 198 G HA2 0.585 4.545 3.960 0.000 0.000 0.258 198 G HA3 0.585 4.545 3.960 0.000 0.000 0.258 198 G C -0.635 174.172 174.900 -0.156 0.000 1.202 198 G CA 0.271 45.254 45.100 -0.196 0.000 0.851 198 G HN 1.329 nan 8.290 nan 0.000 0.556 199 H N -0.412 118.408 119.070 -0.417 0.000 3.017 199 H HA 0.581 5.137 4.556 0.002 0.000 0.340 199 H C -0.387 174.818 175.328 -0.205 0.000 1.014 199 H CA -0.180 55.644 56.048 -0.373 0.000 1.341 199 H CB 1.233 30.589 29.762 -0.677 0.000 1.739 199 H HN 0.700 nan 8.280 nan 0.000 0.506 200 A N 4.646 127.278 122.820 -0.315 0.000 2.309 200 A HA 0.645 4.966 4.320 0.000 0.000 0.298 200 A C -0.529 176.826 177.584 -0.382 0.000 1.165 200 A CA -0.160 51.759 52.037 -0.198 0.000 0.821 200 A CB -0.303 18.706 19.000 0.014 0.000 1.102 200 A HN 0.625 nan 8.150 nan 0.000 0.500 201 I N -0.931 119.537 120.570 -0.169 0.000 3.516 201 I HA 0.720 4.890 4.170 0.000 0.000 0.307 201 I C -0.238 175.849 176.117 -0.050 0.000 1.157 201 I CA -1.178 60.040 61.300 -0.138 0.000 0.983 201 I CB 1.505 39.496 38.000 -0.015 0.000 1.351 201 I HN 0.606 nan 8.210 nan 0.000 0.484 202 R N 1.301 121.772 120.500 -0.049 0.000 2.360 202 R HA 0.729 5.069 4.340 0.000 0.000 0.318 202 R C -1.742 174.552 176.300 -0.010 0.000 0.950 202 R CA -0.488 55.605 56.100 -0.011 0.000 0.837 202 R CB 0.924 31.223 30.300 -0.002 0.000 1.165 202 R HN 0.756 nan 8.270 nan 0.000 0.458 203 I N 7.355 127.920 120.570 -0.008 0.000 2.304 203 I HA 0.139 4.309 4.170 0.000 0.000 0.291 203 I C 0.785 176.991 176.117 0.148 0.000 1.018 203 I CA -0.442 60.870 61.300 0.019 0.000 1.260 203 I CB 1.448 39.366 38.000 -0.138 0.000 1.390 203 I HN 0.667 nan 8.210 nan 0.000 0.475 204 L N 3.844 125.207 121.223 0.233 0.000 2.959 204 L HA 0.810 5.150 4.340 0.000 0.000 0.259 204 L C 0.384 177.492 176.870 0.397 0.000 1.185 204 L CA -0.289 54.734 54.840 0.305 0.000 0.998 204 L CB 0.266 42.482 42.059 0.262 0.000 1.337 204 L HN 0.666 nan 8.230 nan 0.000 0.555 205 G N -0.429 108.661 108.800 0.483 0.000 2.333 205 G HA2 0.375 4.335 3.960 0.000 0.000 0.288 205 G HA3 0.375 4.335 3.960 0.000 0.000 0.288 205 G C -2.525 172.757 174.900 0.637 0.000 1.286 205 G CA -0.181 45.216 45.100 0.494 0.000 0.865 205 G HN 0.452 nan 8.290 nan 0.000 0.506 206 W N -1.536 119.918 121.300 0.255 0.000 2.989 206 W HA 0.873 5.532 4.660 -0.000 0.000 0.344 206 W C 0.035 176.337 176.519 -0.361 0.000 1.233 206 W CA -0.619 56.674 57.345 -0.086 0.000 1.187 206 W CB 0.857 30.178 29.460 -0.231 0.000 1.443 206 W HN 1.845 nan 8.180 nan 0.000 0.573 207 G N -0.455 107.908 108.800 -0.729 0.000 2.490 207 G HA2 0.582 4.542 3.960 0.000 0.000 0.308 207 G HA3 0.582 4.542 3.960 0.000 0.000 0.308 207 G C -2.466 171.956 174.900 -0.797 0.000 1.286 207 G CA -0.556 44.113 45.100 -0.720 0.000 0.825 207 G HN 1.092 nan 8.290 nan 0.000 0.479 208 V N 0.516 120.280 119.914 -0.250 0.000 2.569 208 V HA 0.606 4.726 4.120 0.000 0.000 0.301 208 V C -0.750 175.490 176.094 0.243 0.000 1.044 208 V CA -0.583 61.722 62.300 0.008 0.000 0.874 208 V CB 1.644 33.464 31.823 -0.006 0.000 1.002 208 V HN 0.811 nan 8.190 nan 0.000 0.424 209 E N 3.860 124.264 120.200 0.341 0.000 2.155 209 E HA 0.431 4.781 4.350 0.000 0.000 0.264 209 E C -0.243 176.430 176.600 0.121 0.000 0.886 209 E CA -0.548 55.987 56.400 0.225 0.000 0.752 209 E CB 0.643 30.448 29.700 0.174 0.000 1.133 209 E HN 0.735 nan 8.360 nan 0.000 0.414 210 N N 3.451 122.197 118.700 0.077 0.000 2.725 210 N HA -0.238 4.502 4.740 0.000 0.000 0.251 210 N C 0.549 176.083 175.510 0.041 0.000 1.031 210 N CA 1.368 54.445 53.050 0.046 0.000 0.720 210 N CB -1.189 37.319 38.487 0.036 0.000 0.930 210 N HN 0.928 nan 8.380 nan 0.000 0.543 211 G N -2.716 106.109 108.800 0.042 0.000 2.184 211 G HA2 -0.335 3.625 3.960 0.000 0.000 0.264 211 G HA3 -0.335 3.625 3.960 0.000 0.000 0.264 211 G C 0.190 175.106 174.900 0.026 0.000 0.975 211 G CA 0.678 45.793 45.100 0.025 0.000 0.642 211 G HN 0.542 nan 8.290 nan 0.000 0.536 212 T N 4.165 118.753 114.554 0.057 0.000 2.738 212 T HA 0.542 4.892 4.350 0.000 0.000 0.298 212 T C -2.077 172.681 174.700 0.097 0.000 0.962 212 T CA -0.785 61.353 62.100 0.063 0.000 0.972 212 T CB 2.422 71.336 68.868 0.078 0.000 0.928 212 T HN 0.245 nan 8.240 nan 0.000 0.474 213 P HA 0.198 nan 4.420 nan 0.000 0.271 213 P C -1.260 176.013 177.300 -0.044 0.000 1.216 213 P CA -0.228 62.814 63.100 -0.098 0.000 0.776 213 P CB 0.397 31.994 31.700 -0.171 0.000 0.881 214 Y N -0.377 119.857 120.300 -0.111 0.000 2.655 214 Y HA 0.702 5.252 4.550 0.000 0.000 0.336 214 Y C -1.668 174.177 175.900 -0.092 0.000 1.154 214 Y CA -1.675 56.382 58.100 -0.073 0.000 1.055 214 Y CB 0.746 39.247 38.460 0.068 0.000 1.295 214 Y HN 0.283 nan 8.280 nan 0.000 0.465 215 W N 2.386 123.924 121.300 0.397 0.000 2.520 215 W HA 0.607 5.267 4.660 -0.000 0.000 0.323 215 W C -1.067 175.668 176.519 0.359 0.000 1.062 215 W CA -0.937 56.588 57.345 0.299 0.000 1.215 215 W CB 1.972 31.523 29.460 0.151 0.000 1.340 215 W HN 0.530 nan 8.180 nan 0.000 0.516 216 L N 4.923 126.498 121.223 0.587 0.000 2.260 216 L HA 0.582 4.922 4.340 0.000 0.000 0.289 216 L C -0.706 176.265 176.870 0.168 0.000 1.057 216 L CA -0.377 54.679 54.840 0.359 0.000 0.811 216 L CB 0.274 42.529 42.059 0.327 0.000 1.184 216 L HN 0.189 nan 8.230 nan 0.000 0.429 217 V N 4.097 123.951 119.914 -0.100 0.000 2.680 217 V HA 0.741 4.861 4.120 0.000 0.000 0.309 217 V C 0.469 176.464 176.094 -0.165 0.000 1.052 217 V CA -0.538 61.564 62.300 -0.330 0.000 0.908 217 V CB 1.676 32.852 31.823 -1.078 0.000 1.001 217 V HN 0.859 nan 8.190 nan 0.000 0.431 218 G N 1.813 110.570 108.800 -0.071 0.000 2.335 218 G HA2 0.439 4.399 3.960 0.000 0.000 0.314 218 G HA3 0.439 4.399 3.960 0.000 0.000 0.314 218 G C -0.529 174.283 174.900 -0.147 0.000 1.129 218 G CA -0.323 44.648 45.100 -0.215 0.000 0.912 218 G HN 0.541 nan 8.290 nan 0.000 0.443 219 N N 0.374 119.026 118.700 -0.080 0.000 2.447 219 N HA 0.350 5.090 4.740 0.000 0.000 0.271 219 N C 0.845 176.182 175.510 -0.288 0.000 1.226 219 N CA -0.517 52.438 53.050 -0.157 0.000 0.980 219 N CB 1.511 39.827 38.487 -0.284 0.000 1.206 219 N HN 0.345 nan 8.380 nan 0.000 0.558 220 S N -0.008 115.439 115.700 -0.421 0.000 2.525 220 S HA 0.283 4.753 4.470 0.000 0.000 0.242 220 S C -0.594 173.836 174.600 -0.282 0.000 1.164 220 S CA -0.698 57.303 58.200 -0.332 0.000 1.154 220 S CB -0.544 62.429 63.200 -0.379 0.000 0.875 220 S HN 0.521 nan 8.310 nan 0.000 0.482 221 W N 2.323 123.313 121.300 -0.517 0.000 2.570 221 W HA 0.522 5.184 4.660 0.002 0.000 0.410 221 W C 0.671 177.038 176.519 -0.255 0.000 0.889 221 W CA -1.590 55.241 57.345 -0.857 0.000 2.386 221 W CB -1.407 27.513 29.460 -0.900 0.000 1.228 221 W HN 0.461 nan 8.180 nan 0.000 0.692 222 N N -0.143 118.588 118.700 0.053 0.000 6.584 222 N HA -0.231 4.509 4.740 0.000 0.000 0.411 222 N C 1.129 176.752 175.510 0.189 0.000 0.981 222 N CA 1.854 54.982 53.050 0.130 0.000 1.762 222 N CB -0.595 38.007 38.487 0.192 0.000 0.760 222 N HN 0.125 nan 8.380 nan 0.000 0.447 223 T N -2.375 112.278 114.554 0.164 0.000 3.088 223 T HA -0.014 4.336 4.350 0.000 0.000 0.259 223 T C 0.961 175.777 174.700 0.194 0.000 1.122 223 T CA 1.491 63.696 62.100 0.175 0.000 1.095 223 T CB -0.226 68.726 68.868 0.139 0.000 0.930 223 T HN 0.575 nan 8.240 nan 0.000 0.508 224 D N -0.883 119.639 120.400 0.204 0.000 2.328 224 D HA 0.066 4.706 4.640 0.000 0.000 0.221 224 D C 0.068 176.497 176.300 0.214 0.000 1.072 224 D CA -0.681 53.421 54.000 0.170 0.000 0.850 224 D CB -0.521 40.359 40.800 0.132 0.000 0.922 224 D HN 0.669 nan 8.370 nan 0.000 0.516 225 W N 1.466 122.858 121.300 0.154 0.000 2.551 225 W HA 0.489 5.149 4.660 -0.000 0.000 0.330 225 W C 1.014 177.647 176.519 0.191 0.000 1.063 225 W CA 0.744 58.206 57.345 0.195 0.000 1.222 225 W CB 1.246 30.891 29.460 0.309 0.000 1.349 225 W HN 0.238 nan 8.180 nan 0.000 0.536 226 G N 3.705 111.754 108.800 -1.251 0.000 2.566 226 G HA2 -0.369 3.591 3.960 0.000 0.000 0.280 226 G HA3 -0.369 3.591 3.960 0.000 0.000 0.280 226 G C -0.398 174.346 174.900 -0.261 0.000 1.225 226 G CA 0.629 45.106 45.100 -1.038 0.000 0.966 226 G HN 0.753 nan 8.290 nan 0.000 0.560 227 D N 2.006 122.440 120.400 0.056 0.000 2.564 227 D HA 0.372 5.012 4.640 0.000 0.000 0.226 227 D C 0.937 177.391 176.300 0.256 0.000 1.149 227 D CA 0.212 54.296 54.000 0.139 0.000 0.994 227 D CB -1.668 39.269 40.800 0.229 0.000 1.029 227 D HN 0.589 nan 8.370 nan 0.000 0.517 228 N N 1.819 120.636 118.700 0.194 0.000 2.741 228 N HA -0.245 4.495 4.740 0.000 0.000 0.250 228 N C 0.949 176.660 175.510 0.335 0.000 1.115 228 N CA 0.503 53.707 53.050 0.257 0.000 0.724 228 N CB -0.862 37.789 38.487 0.274 0.000 1.090 228 N HN 0.589 nan 8.380 nan 0.000 0.558 229 G N -2.199 106.793 108.800 0.319 0.000 2.234 229 G HA2 -0.306 3.654 3.960 0.000 0.000 0.235 229 G HA3 -0.306 3.654 3.960 0.000 0.000 0.235 229 G C 0.093 175.113 174.900 0.201 0.000 0.997 229 G CA 0.270 45.529 45.100 0.264 0.000 0.623 229 G HN 0.319 nan 8.290 nan 0.000 0.514 230 F N 0.529 120.674 119.950 0.325 0.000 2.457 230 F HA 0.852 5.379 4.527 0.001 0.000 0.330 230 F C 0.432 176.473 175.800 0.402 0.000 1.069 230 F CA -0.727 57.445 58.000 0.286 0.000 1.009 230 F CB 1.188 40.267 39.000 0.132 0.000 1.276 230 F HN 0.273 nan 8.300 nan 0.000 0.492 231 F N -1.532 118.602 119.950 0.307 0.000 2.713 231 F HA 0.718 5.247 4.527 0.002 0.000 0.311 231 F C -1.897 173.914 175.800 0.018 0.000 1.141 231 F CA -1.573 56.398 58.000 -0.049 0.000 0.939 231 F CB 1.451 40.135 39.000 -0.526 0.000 1.325 231 F HN 0.260 nan 8.300 nan 0.000 0.453 232 K N 2.860 123.317 120.400 0.094 0.000 2.259 232 K HA 0.709 5.029 4.320 0.000 0.000 0.252 232 K C -1.574 175.215 176.600 0.315 0.000 0.936 232 K CA -0.977 55.356 56.287 0.076 0.000 0.810 232 K CB 2.683 35.032 32.500 -0.251 0.000 1.143 232 K HN 0.713 nan 8.250 nan 0.000 0.427 233 I N 3.327 124.127 120.570 0.383 0.000 2.769 233 I HA 0.235 4.405 4.170 0.000 0.000 0.298 233 I C -1.075 175.282 176.117 0.400 0.000 1.128 233 I CA -1.259 60.328 61.300 0.479 0.000 1.031 233 I CB 1.895 40.201 38.000 0.509 0.000 1.235 233 I HN 0.590 nan 8.210 nan 0.000 0.423 234 L N 7.246 128.631 121.223 0.270 0.000 2.615 234 L HA 0.053 4.393 4.340 0.000 0.000 0.284 234 L C 0.051 177.028 176.870 0.179 0.000 1.237 234 L CA 0.981 55.893 54.840 0.119 0.000 0.905 234 L CB -0.023 41.947 42.059 -0.150 0.000 1.149 234 L HN 0.767 nan 8.230 nan 0.000 0.499 235 R N 3.741 124.229 120.500 -0.019 0.000 2.664 235 R HA 0.664 5.004 4.340 0.000 0.000 0.286 235 R C 0.664 176.886 176.300 -0.130 0.000 0.967 235 R CA 0.102 56.058 56.100 -0.239 0.000 0.933 235 R CB 1.287 30.986 30.300 -1.002 0.000 1.146 235 R HN 0.897 nan 8.270 nan 0.000 0.468 236 G N 1.910 110.705 108.800 -0.008 0.000 2.213 236 G HA2 -0.254 3.707 3.960 0.000 0.000 0.226 236 G HA3 -0.254 3.707 3.960 0.000 0.000 0.226 236 G C 0.349 175.288 174.900 0.064 0.000 0.992 236 G CA 0.314 45.412 45.100 -0.003 0.000 0.632 236 G HN 0.595 nan 8.290 nan 0.000 0.511 237 Q N -0.191 119.682 119.800 0.121 0.000 2.135 237 Q HA 0.342 4.682 4.340 0.000 0.000 0.222 237 Q C 0.493 176.605 176.000 0.187 0.000 0.808 237 Q CA 0.194 56.077 55.803 0.133 0.000 1.049 237 Q CB 0.781 29.591 28.738 0.120 0.000 1.168 237 Q HN 0.345 nan 8.270 nan 0.000 0.483 238 D N 1.293 121.824 120.400 0.217 0.000 2.701 238 D HA -0.260 4.380 4.640 0.000 0.000 0.235 238 D C -0.527 175.920 176.300 0.245 0.000 1.155 238 D CA 0.582 54.710 54.000 0.214 0.000 0.649 238 D CB -0.986 39.901 40.800 0.146 0.000 1.050 238 D HN 0.483 nan 8.370 nan 0.000 0.425 239 H N -0.055 119.135 119.070 0.199 0.000 3.107 239 H HA 0.115 4.671 4.556 0.001 0.000 0.301 239 H C 1.204 176.694 175.328 0.269 0.000 0.981 239 H CA 1.187 57.365 56.048 0.216 0.000 1.443 239 H CB 0.220 30.111 29.762 0.215 0.000 1.479 239 H HN 0.487 nan 8.280 nan 0.000 0.564 240 C N 3.252 122.490 119.300 -0.104 0.000 4.265 240 C HA -0.219 4.241 4.460 0.000 0.000 0.287 240 C C 1.626 176.726 174.990 0.183 0.000 1.451 240 C CA 1.124 60.193 59.018 0.085 0.000 1.966 240 C CB -2.263 25.611 27.740 0.223 0.000 1.302 240 C HN 1.257 nan 8.230 nan 0.000 0.794 241 G N -0.396 108.498 108.800 0.158 0.000 2.147 241 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 241 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 241 G C 0.582 175.574 174.900 0.153 0.000 1.005 241 G CA 0.339 45.523 45.100 0.141 0.000 0.713 241 G HN 0.913 nan 8.290 nan 0.000 0.515 242 I N 0.096 120.778 120.570 0.187 0.000 2.530 242 I HA -0.049 4.121 4.170 0.000 0.000 0.257 242 I C 1.692 177.805 176.117 -0.007 0.000 1.179 242 I CA 2.306 63.675 61.300 0.114 0.000 1.440 242 I CB -0.149 37.928 38.000 0.128 0.000 1.087 242 I HN 0.486 nan 8.210 nan 0.000 0.440 243 E N -0.554 119.682 120.200 0.059 0.000 2.481 243 E HA 0.013 4.363 4.350 0.000 0.000 0.198 243 E C 1.800 178.407 176.600 0.012 0.000 1.027 243 E CA 0.467 56.873 56.400 0.009 0.000 0.900 243 E CB 0.282 30.061 29.700 0.131 0.000 0.993 243 E HN 0.473 nan 8.360 nan 0.000 0.482 244 S N 0.129 115.849 115.700 0.032 0.000 2.528 244 S HA 0.003 4.473 4.470 0.000 0.000 0.219 244 S C 1.055 175.662 174.600 0.011 0.000 0.985 244 S CA 0.087 58.305 58.200 0.029 0.000 0.914 244 S CB 0.231 63.459 63.200 0.047 0.000 0.776 244 S HN 0.182 nan 8.310 nan 0.000 0.526 245 E N 0.506 120.706 120.200 -0.001 0.000 4.230 245 E HA 0.342 4.692 4.350 0.000 0.000 0.216 245 E C -1.230 175.348 176.600 -0.037 0.000 1.132 245 E CA -0.385 56.012 56.400 -0.005 0.000 1.404 245 E CB 0.223 29.937 29.700 0.023 0.000 1.183 245 E HN 0.466 nan 8.360 nan 0.000 0.431 246 I N 1.873 122.400 120.570 -0.071 0.000 2.416 246 I HA 0.188 4.358 4.170 0.000 0.000 0.288 246 I C 0.069 176.090 176.117 -0.159 0.000 1.051 246 I CA -0.431 60.795 61.300 -0.123 0.000 1.375 246 I CB 1.195 39.110 38.000 -0.142 0.000 1.407 246 I HN 0.057 nan 8.210 nan 0.000 0.516 247 V N 3.079 122.830 119.914 -0.271 0.000 3.007 247 V HA 1.065 5.185 4.120 0.000 0.000 0.311 247 V C -0.437 175.053 176.094 -1.007 0.000 1.120 247 V CA -0.445 61.552 62.300 -0.504 0.000 0.980 247 V CB 1.504 33.063 31.823 -0.441 0.000 1.033 247 V HN 0.970 nan 8.190 nan 0.000 0.429 248 A N 1.219 123.188 122.820 -1.418 0.000 2.588 248 A HA 1.083 5.404 4.320 0.000 0.000 0.309 248 A C -0.093 176.498 177.584 -1.654 0.000 1.173 248 A CA -0.255 50.602 52.037 -1.967 0.000 0.631 248 A CB 0.908 19.356 19.000 -0.919 0.000 1.364 248 A HN 2.699 nan 8.150 nan 0.000 0.526 249 G N -1.256 107.032 108.800 -0.853 0.000 2.368 249 G HA2 0.584 4.545 3.960 0.000 0.000 0.293 249 G HA3 0.584 4.545 3.960 0.000 0.000 0.293 249 G C -1.633 173.485 174.900 0.363 0.000 1.467 249 G CA -0.617 44.394 45.100 -0.148 0.000 0.804 249 G HN 0.655 nan 8.290 nan 0.000 0.535 250 M N 1.572 121.366 119.600 0.323 0.000 2.456 250 M HA 0.438 4.918 4.480 0.000 0.000 0.324 250 M C -2.491 173.864 176.300 0.091 0.000 1.124 250 M CA -2.545 52.880 55.300 0.208 0.000 0.959 250 M CB 1.790 34.429 32.600 0.067 0.000 1.692 250 M HN 0.343 nan 8.290 nan 0.000 0.444 251 P HA 0.181 nan 4.420 nan 0.000 0.274 251 P C -0.585 176.701 177.300 -0.023 0.000 1.231 251 P CA -0.353 62.806 63.100 0.099 0.000 0.790 251 P CB 0.583 32.523 31.700 0.401 0.000 0.951 252 c N 2.559 121.109 118.600 -0.083 0.000 2.648 252 c HA 0.206 4.777 4.570 0.000 0.000 0.419 252 c C 1.598 175.698 174.090 0.018 0.000 1.352 252 c CA 0.846 57.145 56.329 -0.051 0.000 1.816 252 c CB -1.430 41.037 42.510 -0.070 0.000 2.598 252 c HN 0.972 nan 8.230 nan 0.000 0.598 253 T N 0.000 114.563 114.554 0.015 0.000 3.816 253 T HA 0.000 4.350 4.350 0.000 0.000 0.228 253 T CA 0.000 62.124 62.100 0.040 0.000 1.349 253 T CB 0.000 68.882 68.868 0.023 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658