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 2dcd_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 0.000 176.871 176.870 0.002 0.000 1.165 1 L CA 0.000 54.722 54.840 -0.196 0.000 0.813 1 L CB 0.000 41.929 42.059 -0.217 0.000 0.961 2 P HA 0.082 nan 4.420 nan 0.000 0.270 2 P C 0.101 177.575 177.300 0.291 0.000 1.223 2 P CA -0.243 62.974 63.100 0.195 0.000 0.785 2 P CB 1.223 33.069 31.700 0.244 0.000 0.923 3 E N 0.070 120.377 120.200 0.177 0.000 2.150 3 E HA -0.035 4.315 4.350 -0.001 0.000 0.193 3 E C -0.057 176.686 176.600 0.238 0.000 0.985 3 E CA 0.700 57.202 56.400 0.171 0.000 0.814 3 E CB 0.245 29.983 29.700 0.063 0.000 0.752 3 E HN 0.449 nan 8.360 nan 0.000 0.466 4 S N -1.233 114.514 115.700 0.078 0.000 2.634 4 S HA 0.615 5.085 4.470 -0.001 0.000 0.296 4 S C -1.179 173.187 174.600 -0.389 0.000 1.104 4 S CA -0.673 57.410 58.200 -0.194 0.000 0.920 4 S CB 1.922 65.042 63.200 -0.133 0.000 1.111 4 S HN 0.253 nan 8.310 nan 0.000 0.493 5 F N 1.724 121.121 119.950 -0.921 0.000 2.683 5 F HA 0.327 4.853 4.527 -0.001 0.000 0.333 5 F C -2.200 173.249 175.800 -0.586 0.000 1.160 5 F CA -0.447 57.025 58.000 -0.881 0.000 1.099 5 F CB 1.247 39.288 39.000 -1.597 0.000 1.344 5 F HN 0.518 nan 8.300 nan 0.000 0.534 6 D N 4.700 124.600 120.400 -0.833 0.000 2.469 6 D HA 0.486 5.126 4.640 -0.001 0.000 0.251 6 D C 0.598 176.529 176.300 -0.615 0.000 1.173 6 D CA 0.241 53.948 54.000 -0.489 0.000 0.882 6 D CB 2.130 42.739 40.800 -0.318 0.000 1.129 6 D HN 0.719 nan 8.370 nan 0.000 0.549 7 A N 4.479 127.140 122.820 -0.265 0.000 2.076 7 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 7 A C 2.001 179.630 177.584 0.076 0.000 1.160 7 A CA 1.146 53.218 52.037 0.058 0.000 0.653 7 A CB -0.146 19.138 19.000 0.474 0.000 0.801 7 A HN 0.623 nan 8.150 nan 0.000 0.455 8 R N -0.571 119.913 120.500 -0.026 0.000 2.092 8 R HA -0.081 4.259 4.340 -0.001 0.000 0.231 8 R C 1.879 178.132 176.300 -0.077 0.000 1.119 8 R CA 1.360 57.451 56.100 -0.015 0.000 0.970 8 R CB -0.139 30.124 30.300 -0.062 0.000 0.864 8 R HN 0.541 nan 8.270 nan 0.000 0.440 9 E N 0.285 120.369 120.200 -0.194 0.000 2.122 9 E HA -0.094 4.255 4.350 -0.001 0.000 0.190 9 E C 2.026 178.449 176.600 -0.294 0.000 0.977 9 E CA 0.651 56.916 56.400 -0.225 0.000 0.820 9 E CB 0.130 29.671 29.700 -0.264 0.000 0.770 9 E HN 0.343 nan 8.360 nan 0.000 0.462 10 Q N -0.798 118.716 119.800 -0.477 0.000 2.224 10 Q HA -0.102 4.238 4.340 -0.001 0.000 0.203 10 Q C 0.473 176.074 176.000 -0.665 0.000 0.970 10 Q CA 0.718 56.098 55.803 -0.705 0.000 0.865 10 Q CB 0.204 28.233 28.738 -1.181 0.000 0.922 10 Q HN 0.351 nan 8.270 nan 0.000 0.445 11 W N 0.968 122.192 121.300 -0.126 0.000 2.148 11 W HA 0.274 4.933 4.660 -0.001 0.000 0.288 11 W C -2.035 174.447 176.519 -0.061 0.000 0.920 11 W CA -2.099 55.201 57.345 -0.075 0.000 1.904 11 W CB 0.879 30.310 29.460 -0.048 0.000 2.083 11 W HN 0.071 nan 8.180 nan 0.000 0.398 12 P HA -0.177 nan 4.420 nan 0.000 0.219 12 P C 0.899 178.236 177.300 0.061 0.000 1.146 12 P CA 1.801 64.924 63.100 0.039 0.000 0.808 12 P CB 0.388 32.085 31.700 -0.004 0.000 0.779 13 N N -2.118 116.635 118.700 0.087 0.000 2.461 13 N HA 0.011 4.751 4.740 -0.001 0.000 0.188 13 N C -0.508 175.040 175.510 0.063 0.000 1.134 13 N CA 0.305 53.396 53.050 0.068 0.000 0.878 13 N CB -0.223 38.305 38.487 0.069 0.000 0.972 13 N HN 0.107 nan 8.380 nan 0.000 0.456 14 c N 1.759 120.407 118.600 0.082 0.000 2.566 14 c HA 0.277 4.846 4.570 -0.001 0.000 0.300 14 c C -1.131 172.988 174.090 0.048 0.000 1.147 14 c CA -1.447 54.910 56.329 0.046 0.000 1.644 14 c CB 0.505 43.029 42.510 0.023 0.000 1.691 14 c HN 0.314 nan 8.230 nan 0.000 0.440 15 P HA -0.158 nan 4.420 nan 0.000 0.221 15 P C 1.527 178.851 177.300 0.040 0.000 1.145 15 P CA 1.777 64.901 63.100 0.040 0.000 0.795 15 P CB -0.119 31.601 31.700 0.032 0.000 0.775 16 T N -2.163 112.401 114.554 0.016 0.000 2.881 16 T HA -0.110 4.239 4.350 -0.001 0.000 0.270 16 T C 1.935 176.654 174.700 0.033 0.000 1.068 16 T CA 0.695 62.796 62.100 0.002 0.000 1.131 16 T CB -1.108 67.732 68.868 -0.046 0.000 0.871 16 T HN 0.009 nan 8.240 nan 0.000 0.479 17 I N 2.321 122.922 120.570 0.052 0.000 2.423 17 I HA -0.141 4.029 4.170 -0.001 0.000 0.254 17 I C 2.413 178.633 176.117 0.172 0.000 1.151 17 I CA 1.622 62.981 61.300 0.099 0.000 1.421 17 I CB -0.657 37.414 38.000 0.117 0.000 1.079 17 I HN 0.604 nan 8.210 nan 0.000 0.431 18 K N 1.605 122.103 120.400 0.163 0.000 2.358 18 K HA 0.120 4.439 4.320 -0.001 0.000 0.197 18 K C 0.509 177.298 176.600 0.314 0.000 1.025 18 K CA -0.212 56.229 56.287 0.257 0.000 1.104 18 K CB 0.110 32.690 32.500 0.133 0.000 0.855 18 K HN 0.372 nan 8.250 nan 0.000 0.531 19 E N 1.390 121.693 120.200 0.172 0.000 2.319 19 E HA 0.332 4.682 4.350 -0.001 0.000 0.268 19 E C -0.912 175.701 176.600 0.022 0.000 1.050 19 E CA -0.874 55.590 56.400 0.106 0.000 0.878 19 E CB 1.006 30.739 29.700 0.055 0.000 1.066 19 E HN 0.020 nan 8.360 nan 0.000 0.406 20 I N 1.890 122.450 120.570 -0.017 0.000 2.433 20 I HA 0.343 4.513 4.170 -0.001 0.000 0.292 20 I C 0.357 176.456 176.117 -0.030 0.000 1.001 20 I CA -0.509 60.724 61.300 -0.111 0.000 1.119 20 I CB 1.738 39.639 38.000 -0.165 0.000 1.289 20 I HN 0.499 nan 8.210 nan 0.000 0.438 21 R N 2.471 122.953 120.500 -0.029 0.000 2.705 21 R HA 0.573 4.912 4.340 -0.001 0.000 0.246 21 R C -1.002 175.260 176.300 -0.064 0.000 1.142 21 R CA -1.002 55.115 56.100 0.029 0.000 1.114 21 R CB 0.924 31.338 30.300 0.190 0.000 1.256 21 R HN 0.455 nan 8.270 nan 0.000 0.536 22 D N 0.721 121.065 120.400 -0.092 0.000 2.542 22 D HA 0.026 4.665 4.640 -0.001 0.000 0.252 22 D C 0.282 176.334 176.300 -0.414 0.000 1.222 22 D CA -0.338 53.566 54.000 -0.160 0.000 0.895 22 D CB 1.522 42.355 40.800 0.056 0.000 1.207 22 D HN 0.581 nan 8.370 nan 0.000 0.558 23 Q N 2.775 122.114 119.800 -0.768 0.000 2.436 23 Q HA 0.182 4.522 4.340 -0.001 0.000 0.209 23 Q C 1.063 177.044 176.000 -0.032 0.000 0.965 23 Q CA 0.555 55.776 55.803 -0.970 0.000 0.910 23 Q CB 0.009 28.210 28.738 -0.896 0.000 0.980 23 Q HN 0.554 nan 8.270 nan 0.000 0.491 24 G N 1.067 109.933 108.800 0.110 0.000 2.645 24 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.239 24 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.239 24 G C -0.493 174.402 174.900 -0.010 0.000 1.331 24 G CA -0.142 45.003 45.100 0.076 0.000 0.890 24 G HN 0.324 nan 8.290 nan 0.000 0.572 25 S N 0.032 115.671 115.700 -0.102 0.000 4.139 25 S HA 0.466 4.936 4.470 -0.001 0.000 0.215 25 S C 0.024 174.590 174.600 -0.057 0.000 1.390 25 S CA 0.507 58.630 58.200 -0.128 0.000 0.885 25 S CB -0.418 62.685 63.200 -0.162 0.000 1.560 25 S HN 1.575 nan 8.310 nan 0.000 0.449 26 c N 1.107 119.702 118.600 -0.008 0.000 3.113 26 c HA 0.625 5.194 4.570 -0.001 0.000 0.376 26 c C 0.801 174.929 174.090 0.064 0.000 1.077 26 c CA -0.704 55.648 56.329 0.037 0.000 1.253 26 c CB 0.522 43.083 42.510 0.085 0.000 1.637 26 c HN 0.681 nan 8.230 nan 0.000 0.535 27 G N 3.425 112.277 108.800 0.086 0.000 3.455 27 G HA2 0.303 4.262 3.960 -0.001 0.000 0.250 27 G HA3 0.303 4.262 3.960 -0.001 0.000 0.250 27 G C 0.812 175.839 174.900 0.211 0.000 1.071 27 G CA 0.526 45.704 45.100 0.129 0.000 1.812 27 G HN 1.419 nan 8.290 nan 0.000 0.643 28 S N -1.119 114.648 115.700 0.111 0.000 2.622 28 S HA -0.028 4.441 4.470 -0.001 0.000 0.236 28 S C 2.106 176.585 174.600 -0.201 0.000 0.956 28 S CA 0.118 58.264 58.200 -0.089 0.000 0.971 28 S CB -0.906 62.313 63.200 0.032 0.000 0.782 28 S HN 0.691 nan 8.310 nan 0.000 0.468 29 C N 0.894 120.193 119.300 -0.002 0.000 2.413 29 C HA -0.044 4.415 4.460 -0.001 0.000 0.277 29 C C 2.698 177.655 174.990 -0.055 0.000 1.265 29 C CA 0.449 59.463 59.018 -0.006 0.000 1.752 29 C CB -2.017 25.782 27.740 0.098 0.000 1.998 29 C HN 0.890 nan 8.230 nan 0.000 0.489 30 W N 2.547 123.857 121.300 0.017 0.000 2.342 30 W HA -0.040 4.619 4.660 -0.002 0.000 0.297 30 W C 2.157 178.671 176.519 -0.008 0.000 1.213 30 W CA 1.560 58.902 57.345 -0.005 0.000 1.251 30 W CB -1.466 27.971 29.460 -0.039 0.000 1.136 30 W HN 0.483 nan 8.180 nan 0.000 0.526 31 A N 0.348 122.520 122.820 -1.081 0.000 1.930 31 A HA 0.015 4.335 4.320 -0.001 0.000 0.215 31 A C 1.861 179.091 177.584 -0.590 0.000 1.176 31 A CA 0.999 52.394 52.037 -1.071 0.000 0.632 31 A CB -1.249 16.787 19.000 -1.607 0.000 0.819 31 A HN 0.172 nan 8.150 nan 0.000 0.445 32 F N 0.563 120.196 119.950 -0.528 0.000 2.113 32 F HA 0.008 4.535 4.527 0.000 0.000 0.297 32 F C 2.646 178.262 175.800 -0.307 0.000 1.103 32 F CA 1.281 59.042 58.000 -0.399 0.000 1.248 32 F CB -0.812 37.975 39.000 -0.354 0.000 0.999 32 F HN 0.279 nan 8.300 nan 0.000 0.475 33 G N -0.727 108.032 108.800 -0.067 0.000 2.462 33 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.220 33 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.220 33 G C 1.799 176.658 174.900 -0.067 0.000 1.121 33 G CA 0.890 45.958 45.100 -0.054 0.000 0.758 33 G HN 0.472 nan 8.290 nan 0.000 0.559 34 A N 0.644 123.361 122.820 -0.172 0.000 1.843 34 A HA 0.121 4.441 4.320 -0.001 0.000 0.213 34 A C 2.682 179.851 177.584 -0.691 0.000 1.202 34 A CA 2.206 53.990 52.037 -0.422 0.000 0.607 34 A CB -0.947 17.765 19.000 -0.480 0.000 0.847 34 A HN 0.849 nan 8.150 nan 0.000 0.445 35 V N -1.494 118.052 119.914 -0.615 0.000 2.594 35 V HA -0.225 3.894 4.120 -0.001 0.000 0.253 35 V C 1.795 177.588 176.094 -0.502 0.000 1.069 35 V CA 2.441 64.364 62.300 -0.629 0.000 1.082 35 V CB -1.042 30.424 31.823 -0.596 0.000 0.680 35 V HN 0.604 nan 8.190 nan 0.000 0.469 36 E N 1.462 121.436 120.200 -0.376 0.000 2.028 36 E HA -0.020 4.330 4.350 -0.001 0.000 0.191 36 E C 2.443 178.917 176.600 -0.209 0.000 0.988 36 E CA 1.363 57.617 56.400 -0.244 0.000 0.799 36 E CB -0.460 29.152 29.700 -0.147 0.000 0.755 36 E HN 0.682 nan 8.360 nan 0.000 0.447 37 A N 1.033 123.750 122.820 -0.173 0.000 1.933 37 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 37 A C 2.168 179.637 177.584 -0.191 0.000 1.175 37 A CA 1.021 53.026 52.037 -0.053 0.000 0.628 37 A CB -0.581 18.546 19.000 0.212 0.000 0.814 37 A HN 0.144 nan 8.150 nan 0.000 0.444 38 I N -0.362 119.865 120.570 -0.571 0.000 2.315 38 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 38 I C 2.634 178.445 176.117 -0.509 0.000 1.117 38 I CA 1.270 62.052 61.300 -0.863 0.000 1.404 38 I CB -0.223 36.862 38.000 -1.525 0.000 1.071 38 I HN 0.216 nan 8.210 nan 0.000 0.419 39 S N 0.513 115.970 115.700 -0.406 0.000 2.356 39 S HA -0.191 4.278 4.470 -0.001 0.000 0.223 39 S C 1.593 176.084 174.600 -0.182 0.000 1.032 39 S CA 1.479 59.513 58.200 -0.277 0.000 1.005 39 S CB -0.329 62.725 63.200 -0.242 0.000 0.867 39 S HN 0.430 nan 8.310 nan 0.000 0.449 40 D N 1.267 121.574 120.400 -0.155 0.000 2.092 40 D HA -0.098 4.542 4.640 -0.001 0.000 0.193 40 D C 2.138 178.354 176.300 -0.139 0.000 0.994 40 D CA 1.127 55.053 54.000 -0.123 0.000 0.828 40 D CB -0.310 40.439 40.800 -0.085 0.000 0.963 40 D HN 0.330 nan 8.370 nan 0.000 0.450 41 R N -0.109 120.345 120.500 -0.075 0.000 2.120 41 R HA -0.074 4.266 4.340 -0.001 0.000 0.234 41 R C 2.104 178.483 176.300 0.132 0.000 1.123 41 R CA 0.486 56.626 56.100 0.067 0.000 0.975 41 R CB -0.159 30.246 30.300 0.176 0.000 0.866 41 R HN 0.183 nan 8.270 nan 0.000 0.446 42 I N 0.400 121.000 120.570 0.051 0.000 2.286 42 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 42 I C 2.552 178.696 176.117 0.044 0.000 1.115 42 I CA 0.606 61.964 61.300 0.098 0.000 1.392 42 I CB -1.072 36.944 38.000 0.027 0.000 1.065 42 I HN 0.242 nan 8.210 nan 0.000 0.418 43 c N 0.424 119.004 118.600 -0.034 0.000 2.457 43 c HA -0.052 4.517 4.570 -0.001 0.000 0.278 43 c C 2.775 176.801 174.090 -0.107 0.000 1.309 43 c CA 0.237 56.533 56.329 -0.055 0.000 1.735 43 c CB -0.816 41.651 42.510 -0.071 0.000 1.992 43 c HN 0.368 nan 8.230 nan 0.000 0.493 44 I N 0.348 120.777 120.570 -0.235 0.000 2.252 44 I HA -0.041 4.129 4.170 -0.001 0.000 0.245 44 I C 0.987 176.854 176.117 -0.416 0.000 1.102 44 I CA 1.591 62.595 61.300 -0.494 0.000 1.385 44 I CB -1.637 35.798 38.000 -0.942 0.000 1.064 44 I HN 0.439 nan 8.210 nan 0.000 0.414 45 H N 0.356 119.401 119.070 -0.041 0.000 2.452 45 H HA 0.363 4.919 4.556 -0.001 0.000 0.240 45 H C 0.010 175.372 175.328 0.056 0.000 1.498 45 H CA 0.076 56.145 56.048 0.034 0.000 1.142 45 H CB -0.011 29.791 29.762 0.068 0.000 1.599 45 H HN 0.189 nan 8.280 nan 0.000 0.527 46 S N -0.443 115.317 115.700 0.100 0.000 3.685 46 S HA 0.056 4.526 4.470 -0.001 0.000 0.106 46 S C -0.843 173.793 174.600 0.060 0.000 0.859 46 S CA -0.859 57.397 58.200 0.092 0.000 0.823 46 S CB -1.107 62.159 63.200 0.111 0.000 1.208 46 S HN 0.286 nan 8.310 nan 0.000 0.695 51 N N 2.127 120.830 118.700 0.005 0.000 2.434 51 N HA 0.781 5.521 4.740 -0.001 0.000 0.272 51 N C -0.757 174.730 175.510 -0.039 0.000 1.040 51 N CA -0.216 52.823 53.050 -0.019 0.000 0.956 51 N CB 1.982 40.465 38.487 -0.007 0.000 1.108 51 N HN 0.999 nan 8.380 nan 0.000 0.481 52 V N 2.110 121.967 119.914 -0.094 0.000 2.711 52 V HA 0.297 4.417 4.120 -0.001 0.000 0.304 52 V C -1.286 174.700 176.094 -0.180 0.000 1.097 52 V CA -0.713 61.495 62.300 -0.152 0.000 0.906 52 V CB 1.744 33.381 31.823 -0.309 0.000 1.015 52 V HN 0.545 nan 8.190 nan 0.000 0.427 53 E N 5.109 125.219 120.200 -0.150 0.000 2.003 53 E HA 0.249 4.598 4.350 -0.001 0.000 0.279 53 E C -0.262 176.207 176.600 -0.218 0.000 1.132 53 E CA -0.040 56.261 56.400 -0.164 0.000 0.888 53 E CB 1.495 31.124 29.700 -0.118 0.000 1.056 53 E HN 0.594 nan 8.360 nan 0.000 0.399 54 V N 2.809 122.555 119.914 -0.279 0.000 2.585 54 V HA -0.066 4.054 4.120 -0.001 0.000 0.296 54 V C 1.025 176.937 176.094 -0.303 0.000 1.035 54 V CA 0.053 62.167 62.300 -0.311 0.000 1.084 54 V CB 1.200 32.781 31.823 -0.404 0.000 0.953 54 V HN 0.540 nan 8.190 nan 0.000 0.483 55 S N 4.286 119.842 115.700 -0.240 0.000 2.481 55 S HA 0.260 4.729 4.470 -0.001 0.000 0.282 55 S C 1.267 175.687 174.600 -0.300 0.000 1.243 55 S CA -0.099 57.969 58.200 -0.220 0.000 1.078 55 S CB 0.757 63.885 63.200 -0.121 0.000 0.916 55 S HN 0.962 nan 8.310 nan 0.000 0.495 56 A N 4.499 127.055 122.820 -0.440 0.000 1.968 56 A HA 0.022 4.342 4.320 -0.001 0.000 0.217 56 A C 1.942 179.347 177.584 -0.297 0.000 1.169 56 A CA 1.437 53.070 52.037 -0.674 0.000 0.638 56 A CB -0.631 17.474 19.000 -1.492 0.000 0.812 56 A HN 0.854 nan 8.150 nan 0.000 0.446 57 E N 0.574 120.743 120.200 -0.052 0.000 2.051 57 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 57 E C 1.623 178.223 176.600 0.000 0.000 0.991 57 E CA 1.693 58.132 56.400 0.065 0.000 0.799 57 E CB -0.288 29.458 29.700 0.077 0.000 0.748 57 E HN 0.499 nan 8.360 nan 0.000 0.449 58 D N -1.001 119.398 120.400 -0.002 0.000 2.117 58 D HA -0.172 4.468 4.640 -0.001 0.000 0.197 58 D C 1.868 178.178 176.300 0.017 0.000 0.987 58 D CA 1.393 55.439 54.000 0.077 0.000 0.829 58 D CB -0.151 40.721 40.800 0.121 0.000 0.961 58 D HN 0.229 nan 8.370 nan 0.000 0.460 59 M N -0.025 119.516 119.600 -0.097 0.000 2.077 59 M HA -0.042 4.437 4.480 -0.001 0.000 0.261 59 M C 1.978 178.144 176.300 -0.223 0.000 1.070 59 M CA 1.279 56.452 55.300 -0.212 0.000 1.125 59 M CB -0.647 31.768 32.600 -0.308 0.000 1.339 59 M HN 0.140 nan 8.290 nan 0.000 0.409 60 L N -0.493 120.589 121.223 -0.235 0.000 2.042 60 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 60 L C 2.046 178.953 176.870 0.063 0.000 1.076 60 L CA 2.415 57.191 54.840 -0.107 0.000 0.749 60 L CB -0.820 41.202 42.059 -0.062 0.000 0.893 60 L HN 0.647 nan 8.230 nan 0.000 0.432 61 T N -5.343 109.214 114.554 0.004 0.000 3.044 61 T HA -0.060 4.290 4.350 -0.001 0.000 0.255 61 T C 1.658 176.351 174.700 -0.011 0.000 1.073 61 T CA 0.616 62.723 62.100 0.011 0.000 1.125 61 T CB -0.525 68.348 68.868 0.008 0.000 0.908 61 T HN 0.417 nan 8.240 nan 0.000 0.480 62 c N 0.413 118.979 118.600 -0.056 0.000 2.912 62 c HA 0.403 4.973 4.570 -0.001 0.000 0.274 62 c C 2.909 176.865 174.090 -0.224 0.000 1.248 62 c CA -0.691 55.623 56.329 -0.025 0.000 1.694 62 c CB -1.416 41.219 42.510 0.209 0.000 2.024 62 c HN 0.788 nan 8.230 nan 0.000 0.605 63 c N 1.100 119.308 118.600 -0.654 0.000 2.446 63 c HA 0.365 4.934 4.570 -0.001 0.000 0.277 63 c C 1.835 175.825 174.090 -0.168 0.000 1.275 63 c CA 1.673 57.527 56.329 -0.792 0.000 1.727 63 c CB -1.551 40.513 42.510 -0.742 0.000 2.010 63 c HN 0.798 nan 8.230 nan 0.000 0.486 64 G N -0.647 108.089 108.800 -0.106 0.000 2.593 64 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.237 64 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.237 64 G C 0.817 175.682 174.900 -0.059 0.000 1.312 64 G CA 0.040 45.114 45.100 -0.042 0.000 0.896 64 G HN 1.185 nan 8.290 nan 0.000 0.574 65 G N -0.588 108.203 108.800 -0.016 0.000 2.475 65 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.220 65 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.220 65 G C 1.422 176.354 174.900 0.054 0.000 1.125 65 G CA 1.724 46.827 45.100 0.004 0.000 0.755 65 G HN 0.889 nan 8.290 nan 0.000 0.565 66 E N -0.221 120.018 120.200 0.065 0.000 2.219 66 E HA -0.129 4.221 4.350 -0.001 0.000 0.198 66 E C 1.637 178.324 176.600 0.144 0.000 0.998 66 E CA 0.922 57.389 56.400 0.113 0.000 0.818 66 E CB -0.242 29.544 29.700 0.142 0.000 0.741 66 E HN 0.444 nan 8.360 nan 0.000 0.477 67 c N -0.810 117.780 118.600 -0.017 0.000 3.183 67 c HA 0.496 5.066 4.570 -0.001 0.000 0.285 67 c C 1.193 174.818 174.090 -0.775 0.000 1.313 67 c CA 0.096 56.271 56.329 -0.255 0.000 1.711 67 c CB -0.239 41.990 42.510 -0.469 0.000 2.135 67 c HN 0.629 nan 8.230 nan 0.000 0.651 68 G N 1.278 109.767 108.800 -0.518 0.000 2.541 68 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.208 68 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.208 68 G C -0.946 173.665 174.900 -0.482 0.000 1.191 68 G CA 0.357 44.949 45.100 -0.847 0.000 1.217 68 G HN 0.166 nan 8.290 nan 0.000 0.566 69 D N 0.948 121.042 120.400 -0.510 0.000 2.879 69 D HA 0.555 5.195 4.640 -0.001 0.000 0.351 69 D C 1.331 177.568 176.300 -0.105 0.000 1.239 69 D CA 1.597 55.456 54.000 -0.235 0.000 0.771 69 D CB -0.080 40.620 40.800 -0.167 0.000 1.176 69 D HN 1.636 nan 8.370 nan 0.000 0.496 70 G N 0.627 109.421 108.800 -0.009 0.000 2.698 70 G HA2 -0.444 3.515 3.960 -0.001 0.000 0.337 70 G HA3 -0.444 3.515 3.960 -0.001 0.000 0.337 70 G C 1.556 176.669 174.900 0.355 0.000 1.286 70 G CA 0.670 45.941 45.100 0.285 0.000 1.000 70 G HN 0.506 nan 8.290 nan 0.000 0.547 71 c N 0.890 119.607 118.600 0.195 0.000 2.485 71 c HA 0.133 4.703 4.570 -0.001 0.000 0.283 71 c C 2.368 176.525 174.090 0.111 0.000 1.478 71 c CA 1.115 57.538 56.329 0.156 0.000 1.741 71 c CB -1.726 40.831 42.510 0.079 0.000 1.675 71 c HN 0.590 nan 8.230 nan 0.000 0.573 72 N N 0.141 118.884 118.700 0.072 0.000 2.280 72 N HA 0.337 5.077 4.740 -0.001 0.000 0.192 72 N C 0.488 175.984 175.510 -0.022 0.000 1.109 72 N CA 0.937 53.992 53.050 0.008 0.000 0.855 72 N CB 0.371 38.838 38.487 -0.033 0.000 0.974 72 N HN 0.549 nan 8.380 nan 0.000 0.482 73 G N -2.142 106.671 108.800 0.021 0.000 2.484 73 G HA2 0.372 4.331 3.960 -0.001 0.000 0.685 73 G HA3 0.372 4.331 3.960 -0.001 0.000 0.685 73 G C -0.504 174.006 174.900 -0.650 0.000 1.294 73 G CA -0.668 44.377 45.100 -0.091 0.000 0.879 73 G HN 0.373 nan 8.290 nan 0.000 0.646 74 G N -1.283 106.908 108.800 -1.014 0.000 2.721 74 G HA2 0.822 4.781 3.960 -0.001 0.000 0.296 74 G HA3 0.822 4.781 3.960 -0.001 0.000 0.296 74 G C -1.330 172.940 174.900 -1.050 0.000 1.383 74 G CA -0.830 43.199 45.100 -1.785 0.000 0.788 74 G HN 0.993 nan 8.290 nan 0.000 0.500 75 F N 0.471 120.167 119.950 -0.423 0.000 2.375 75 F HA 0.387 4.914 4.527 -0.001 0.000 0.361 75 F C -1.572 174.268 175.800 0.067 0.000 1.117 75 F CA -1.867 56.065 58.000 -0.113 0.000 1.037 75 F CB 2.522 41.458 39.000 -0.107 0.000 1.192 75 F HN 0.196 nan 8.300 nan 0.000 0.452 76 P HA -0.260 nan 4.420 nan 0.000 0.216 76 P C 1.763 179.322 177.300 0.432 0.000 1.157 76 P CA 2.253 65.580 63.100 0.379 0.000 0.880 76 P CB 0.100 31.965 31.700 0.275 0.000 0.791 77 S N -1.253 114.621 115.700 0.290 0.000 2.399 77 S HA -0.107 4.362 4.470 -0.001 0.000 0.231 77 S C 2.283 177.068 174.600 0.308 0.000 1.022 77 S CA 1.432 59.777 58.200 0.243 0.000 0.983 77 S CB -1.893 61.375 63.200 0.113 0.000 0.803 77 S HN 0.227 nan 8.310 nan 0.000 0.480 78 G N 1.388 110.369 108.800 0.302 0.000 2.408 78 G HA2 0.118 4.077 3.960 -0.001 0.000 0.217 78 G HA3 0.118 4.077 3.960 -0.001 0.000 0.217 78 G C 1.668 176.771 174.900 0.339 0.000 1.150 78 G CA 0.709 45.978 45.100 0.282 0.000 0.776 78 G HN 0.776 nan 8.290 nan 0.000 0.542 79 A N 0.337 123.390 122.820 0.389 0.000 1.902 79 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 79 A C 2.149 179.922 177.584 0.315 0.000 1.181 79 A CA 1.506 53.765 52.037 0.371 0.000 0.623 79 A CB -0.686 18.523 19.000 0.350 0.000 0.818 79 A HN 0.488 nan 8.150 nan 0.000 0.443 80 W N 0.277 121.716 121.300 0.231 0.000 2.465 80 W HA -0.026 4.633 4.660 -0.002 0.000 0.268 80 W C 1.973 178.679 176.519 0.312 0.000 1.242 80 W CA 0.923 58.428 57.345 0.267 0.000 1.248 80 W CB -0.366 29.187 29.460 0.154 0.000 1.118 80 W HN 0.315 nan 8.180 nan 0.000 0.587 81 N N -0.270 118.700 118.700 0.449 0.000 2.171 81 N HA -0.166 4.573 4.740 -0.001 0.000 0.184 81 N C 1.541 177.238 175.510 0.312 0.000 1.021 81 N CA 1.193 54.436 53.050 0.321 0.000 0.854 81 N CB -1.126 37.516 38.487 0.259 0.000 0.994 81 N HN 0.137 nan 8.380 nan 0.000 0.426 82 F N -0.125 119.948 119.950 0.205 0.000 2.161 82 F HA -0.202 4.325 4.527 0.001 0.000 0.300 82 F C 2.158 178.059 175.800 0.167 0.000 1.089 82 F CA 1.211 59.308 58.000 0.163 0.000 1.282 82 F CB -0.168 38.924 39.000 0.154 0.000 1.010 82 F HN 0.134 nan 8.300 nan 0.000 0.485 83 W N 1.663 122.985 121.300 0.037 0.000 2.374 83 W HA -0.190 4.469 4.660 -0.001 0.000 0.288 83 W C 2.603 179.062 176.519 -0.098 0.000 1.218 83 W CA 2.700 59.973 57.345 -0.119 0.000 1.245 83 W CB -0.943 28.455 29.460 -0.104 0.000 1.126 83 W HN 0.158 nan 8.180 nan 0.000 0.545 84 T N -2.619 111.923 114.554 -0.020 0.000 3.035 84 T HA 0.041 4.390 4.350 -0.001 0.000 0.259 84 T C 1.716 176.438 174.700 0.037 0.000 1.078 84 T CA 1.139 63.181 62.100 -0.097 0.000 1.132 84 T CB -0.015 68.837 68.868 -0.028 0.000 0.900 84 T HN -0.072 nan 8.240 nan 0.000 0.480 85 K N 0.934 121.335 120.400 0.001 0.000 2.063 85 K HA 0.262 4.581 4.320 -0.001 0.000 0.204 85 K C 2.130 178.727 176.600 -0.005 0.000 1.039 85 K CA 0.823 57.117 56.287 0.011 0.000 0.957 85 K CB 0.174 32.679 32.500 0.008 0.000 0.764 85 K HN 0.040 nan 8.250 nan 0.000 0.447 86 K N -0.454 119.719 120.400 -0.378 0.000 2.354 86 K HA 0.279 4.599 4.320 -0.001 0.000 0.194 86 K C 0.392 176.488 176.600 -0.839 0.000 1.038 86 K CA 0.648 56.641 56.287 -0.490 0.000 1.052 86 K CB 0.706 32.716 32.500 -0.818 0.000 0.861 86 K HN 0.371 nan 8.250 nan 0.000 0.535 87 G N 1.468 109.668 108.800 -0.999 0.000 2.828 87 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.463 87 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.463 87 G C -0.936 173.656 174.900 -0.512 0.000 1.394 87 G CA -0.710 43.705 45.100 -1.142 0.000 0.862 87 G HN 0.117 nan 8.290 nan 0.000 0.540 88 L N -0.349 120.745 121.223 -0.216 0.000 2.431 88 L HA 0.682 5.022 4.340 -0.001 0.000 0.266 88 L C 0.926 177.765 176.870 -0.051 0.000 0.978 88 L CA -1.272 53.529 54.840 -0.064 0.000 0.822 88 L CB 2.031 44.086 42.059 -0.007 0.000 1.310 88 L HN 1.003 nan 8.230 nan 0.000 0.409 89 V N -0.777 119.077 119.914 -0.101 0.000 3.403 89 V HA 0.663 4.782 4.120 -0.001 0.000 0.305 89 V C 0.542 176.610 176.094 -0.043 0.000 1.060 89 V CA -0.538 61.721 62.300 -0.067 0.000 1.053 89 V CB 1.450 33.161 31.823 -0.187 0.000 1.198 89 V HN 0.873 nan 8.190 nan 0.000 0.447 90 S N -0.167 115.506 115.700 -0.045 0.000 2.632 90 S HA 0.846 5.316 4.470 -0.001 0.000 0.271 90 S C 0.114 174.604 174.600 -0.183 0.000 1.260 90 S CA 0.059 58.184 58.200 -0.124 0.000 1.010 90 S CB 0.942 64.095 63.200 -0.078 0.000 0.965 90 S HN 2.314 nan 8.310 nan 0.000 0.534 91 G N -0.350 108.346 108.800 -0.173 0.000 2.476 91 G HA2 0.543 4.502 3.960 -0.001 0.000 0.309 91 G HA3 0.543 4.502 3.960 -0.001 0.000 0.309 91 G C -0.357 174.468 174.900 -0.123 0.000 1.575 91 G CA -0.340 44.667 45.100 -0.155 0.000 0.913 91 G HN 1.012 nan 8.290 nan 0.000 0.623 92 G N -0.099 108.650 108.800 -0.084 0.000 2.736 92 G HA2 0.678 4.638 3.960 -0.001 0.000 0.229 92 G HA3 0.678 4.638 3.960 -0.001 0.000 0.229 92 G C 0.451 175.359 174.900 0.013 0.000 1.380 92 G CA -1.098 43.975 45.100 -0.046 0.000 1.040 92 G HN 0.772 nan 8.290 nan 0.000 0.568 93 L N -0.452 120.800 121.223 0.049 0.000 2.483 93 L HA 0.096 4.436 4.340 -0.001 0.000 0.277 93 L C 0.409 177.381 176.870 0.170 0.000 1.248 93 L CA -0.510 54.411 54.840 0.134 0.000 0.825 93 L CB 0.257 42.391 42.059 0.126 0.000 1.096 93 L HN 0.540 nan 8.230 nan 0.000 0.512 94 Y N 2.965 123.353 120.300 0.147 0.000 2.632 94 Y HA -0.132 4.419 4.550 0.001 0.000 0.329 94 Y C 1.221 177.139 175.900 0.030 0.000 1.174 94 Y CA 0.601 58.758 58.100 0.095 0.000 1.469 94 Y CB 0.022 38.556 38.460 0.122 0.000 1.242 94 Y HN 0.660 nan 8.280 nan 0.000 0.540 95 N N 1.925 120.238 118.700 -0.646 0.000 2.828 95 N HA -0.279 4.461 4.740 -0.001 0.000 0.248 95 N C 0.909 176.343 175.510 -0.127 0.000 1.044 95 N CA 1.169 53.916 53.050 -0.504 0.000 0.851 95 N CB -1.235 37.026 38.487 -0.376 0.000 1.136 95 N HN 0.770 nan 8.380 nan 0.000 0.572 96 S N -1.324 114.324 115.700 -0.088 0.000 2.470 96 S HA -0.018 4.451 4.470 -0.001 0.000 0.225 96 S C 0.724 175.402 174.600 0.131 0.000 1.006 96 S CA 1.386 59.618 58.200 0.054 0.000 0.934 96 S CB -0.160 63.062 63.200 0.037 0.000 0.778 96 S HN 0.526 nan 8.310 nan 0.000 0.517 97 H N -0.668 118.371 119.070 -0.052 0.000 2.958 97 H HA -0.097 4.459 4.556 -0.000 0.000 0.274 97 H C -0.647 174.672 175.328 -0.016 0.000 1.184 97 H CA 0.681 56.708 56.048 -0.036 0.000 1.143 97 H CB -2.363 27.387 29.762 -0.020 0.000 1.297 97 H HN 0.337 nan 8.280 nan 0.000 0.356 98 V N 0.278 120.207 119.914 0.025 0.000 2.394 98 V HA 0.629 4.748 4.120 -0.001 0.000 0.282 98 V C 1.230 177.268 176.094 -0.093 0.000 1.031 98 V CA 0.444 62.750 62.300 0.010 0.000 0.881 98 V CB 1.316 33.146 31.823 0.012 0.000 0.982 98 V HN 0.913 nan 8.190 nan 0.000 0.451 99 G N 3.357 112.068 108.800 -0.148 0.000 2.828 99 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.463 99 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.463 99 G C 0.852 175.205 174.900 -0.911 0.000 1.394 99 G CA -0.097 44.712 45.100 -0.486 0.000 0.862 99 G HN 1.094 nan 8.290 nan 0.000 0.540 100 c N 0.082 118.005 118.600 -1.128 0.000 2.413 100 c HA 0.155 4.724 4.570 -0.001 0.000 0.277 100 c C 1.550 175.479 174.090 -0.268 0.000 1.228 100 c CA 1.926 57.813 56.329 -0.737 0.000 1.731 100 c CB -1.039 41.284 42.510 -0.312 0.000 2.042 100 c HN 0.613 nan 8.230 nan 0.000 0.468 101 R N 0.392 120.785 120.500 -0.179 0.000 2.487 101 R HA 0.332 4.672 4.340 -0.001 0.000 0.288 101 R C -2.838 173.415 176.300 -0.079 0.000 1.394 101 R CA -1.383 54.668 56.100 -0.082 0.000 1.155 101 R CB 1.255 31.559 30.300 0.007 0.000 1.156 101 R HN 0.322 nan 8.270 nan 0.000 0.553 102 P HA -0.095 nan 4.420 nan 0.000 0.272 102 P C -0.800 176.521 177.300 0.036 0.000 1.223 102 P CA -0.290 62.774 63.100 -0.059 0.000 0.784 102 P CB 0.412 32.028 31.700 -0.140 0.000 0.923 103 Y N 1.779 122.058 120.300 -0.034 0.000 2.620 103 Y HA 0.006 4.555 4.550 -0.002 0.000 0.330 103 Y C 1.549 177.526 175.900 0.128 0.000 1.186 103 Y CA 0.466 58.598 58.100 0.053 0.000 1.467 103 Y CB 0.255 38.803 38.460 0.147 0.000 1.262 103 Y HN 0.354 nan 8.280 nan 0.000 0.550 104 S N 4.249 119.815 115.700 -0.223 0.000 2.556 104 S HA 0.273 4.743 4.470 -0.001 0.000 0.216 104 S C 0.145 174.711 174.600 -0.057 0.000 0.970 104 S CA -0.165 57.987 58.200 -0.079 0.000 0.912 104 S CB -0.386 62.748 63.200 -0.111 0.000 0.790 104 S HN 0.488 nan 8.310 nan 0.000 0.504 105 I N 2.999 123.266 120.570 -0.505 0.000 2.321 105 I HA 0.390 4.560 4.170 -0.001 0.000 0.291 105 I C -2.662 173.213 176.117 -0.404 0.000 0.998 105 I CA -2.802 58.240 61.300 -0.430 0.000 1.227 105 I CB 1.360 39.053 38.000 -0.513 0.000 1.368 105 I HN -0.078 nan 8.210 nan 0.000 0.466 106 P HA 0.033 nan 4.420 nan 0.000 0.264 106 P C -2.337 174.709 177.300 -0.423 0.000 1.183 106 P CA -0.654 61.814 63.100 -1.052 0.000 0.763 106 P CB -0.249 31.008 31.700 -0.739 0.000 0.807 107 P HA 0.088 nan 4.420 nan 0.000 0.272 107 P C -0.634 176.597 177.300 -0.115 0.000 1.223 107 P CA 0.006 63.066 63.100 -0.066 0.000 0.784 107 P CB 0.569 32.285 31.700 0.026 0.000 0.923 108 c N -0.873 117.661 118.600 -0.110 0.000 3.332 108 c HA 0.506 5.075 4.570 -0.001 0.000 0.329 108 c C -0.522 173.422 174.090 -0.244 0.000 1.434 108 c CA -0.951 55.245 56.329 -0.221 0.000 1.314 108 c CB 1.233 43.536 42.510 -0.345 0.000 1.664 108 c HN 0.408 nan 8.230 nan 0.000 0.457 109 E N 1.286 121.342 120.200 -0.240 0.000 2.180 109 E HA 0.233 4.583 4.350 -0.001 0.000 0.283 109 E C -0.396 176.000 176.600 -0.340 0.000 1.061 109 E CA 0.303 56.610 56.400 -0.156 0.000 0.861 109 E CB 0.160 29.801 29.700 -0.097 0.000 1.056 109 E HN 0.647 nan 8.360 nan 0.000 0.407 110 H N 3.903 122.874 119.070 -0.165 0.000 2.787 110 H HA 0.109 4.665 4.556 -0.001 0.000 0.275 110 H C 0.126 175.349 175.328 -0.174 0.000 1.183 110 H CA -0.315 55.482 56.048 -0.417 0.000 1.290 110 H CB 0.157 29.606 29.762 -0.522 0.000 1.438 110 H HN 0.590 nan 8.280 nan 0.000 0.487 111 H N -0.048 118.966 119.070 -0.093 0.000 2.820 111 H HA -0.158 4.396 4.556 -0.003 0.000 0.295 111 H C 0.074 175.480 175.328 0.130 0.000 1.187 111 H CA 0.920 56.977 56.048 0.016 0.000 1.144 111 H CB -1.927 27.861 29.762 0.043 0.000 1.354 111 H HN 0.435 nan 8.280 nan 0.000 0.395 112 V N -3.304 116.696 119.914 0.145 0.000 3.216 112 V HA 0.577 4.697 4.120 -0.001 0.000 0.302 112 V C -0.031 176.093 176.094 0.050 0.000 1.286 112 V CA -1.309 61.067 62.300 0.127 0.000 1.048 112 V CB 2.669 34.600 31.823 0.180 0.000 1.081 112 V HN 0.072 nan 8.190 nan 0.000 0.442 113 N N 0.642 119.364 118.700 0.037 0.000 2.508 113 N HA 0.879 5.619 4.740 -0.001 0.000 0.285 113 N C 0.105 175.628 175.510 0.021 0.000 1.144 113 N CA 0.625 53.682 53.050 0.012 0.000 0.978 113 N CB 1.876 40.368 38.487 0.008 0.000 1.180 113 N HN 1.412 nan 8.380 nan 0.000 0.484 114 G N -1.245 107.560 108.800 0.008 0.000 2.428 114 G HA2 0.142 4.101 3.960 -0.001 0.000 0.304 114 G HA3 0.142 4.101 3.960 -0.001 0.000 0.304 114 G C 0.150 175.053 174.900 0.005 0.000 1.303 114 G CA -0.045 45.064 45.100 0.016 0.000 0.825 114 G HN 0.394 nan 8.290 nan 0.000 0.484 115 S N -1.082 114.624 115.700 0.011 0.000 2.527 115 S HA 0.183 4.652 4.470 -0.001 0.000 0.222 115 S C 1.062 175.660 174.600 -0.003 0.000 0.985 115 S CA 0.317 58.520 58.200 0.006 0.000 0.921 115 S CB 0.012 63.221 63.200 0.015 0.000 0.772 115 S HN 0.520 nan 8.310 nan 0.000 0.529 116 R N 1.776 122.271 120.500 -0.008 0.000 2.543 116 R HA 0.477 4.817 4.340 -0.001 0.000 0.268 116 R C -2.796 173.470 176.300 -0.058 0.000 1.067 116 R CA -2.209 53.874 56.100 -0.029 0.000 1.142 116 R CB 0.056 30.339 30.300 -0.028 0.000 1.110 116 R HN 0.178 nan 8.270 nan 0.000 0.549 117 P HA 0.070 nan 4.420 nan 0.000 0.271 117 P C -2.433 174.782 177.300 -0.141 0.000 1.218 117 P CA -1.097 61.944 63.100 -0.099 0.000 0.780 117 P CB 0.256 31.894 31.700 -0.104 0.000 0.901 118 P HA 0.006 nan 4.420 nan 0.000 0.271 118 P C -0.480 176.664 177.300 -0.261 0.000 1.218 118 P CA -0.009 62.972 63.100 -0.199 0.000 0.780 118 P CB 0.448 32.052 31.700 -0.160 0.000 0.901 119 c N 2.632 121.000 118.600 -0.387 0.000 2.662 119 c HA 0.139 4.708 4.570 -0.001 0.000 0.420 119 c C 2.237 176.136 174.090 -0.318 0.000 1.314 119 c CA 0.484 56.554 56.329 -0.433 0.000 1.963 119 c CB -0.518 41.574 42.510 -0.698 0.000 2.686 119 c HN 0.680 nan 8.230 nan 0.000 0.609 120 T N -1.075 113.332 114.554 -0.245 0.000 3.069 120 T HA 0.301 4.650 4.350 -0.001 0.000 0.252 120 T C 1.590 176.192 174.700 -0.164 0.000 1.053 120 T CA 0.760 62.751 62.100 -0.181 0.000 0.964 120 T CB -0.012 68.773 68.868 -0.138 0.000 1.005 120 T HN 1.395 nan 8.240 nan 0.000 0.532 121 G N 2.137 110.822 108.800 -0.192 0.000 2.650 121 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.245 121 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.245 121 G C 0.034 174.876 174.900 -0.096 0.000 1.044 121 G CA 0.699 45.711 45.100 -0.147 0.000 0.669 121 G HN 0.682 nan 8.290 nan 0.000 0.548 122 E N 1.179 121.325 120.200 -0.090 0.000 2.044 122 E HA 0.518 4.868 4.350 -0.001 0.000 0.282 122 E C 0.378 176.939 176.600 -0.064 0.000 1.031 122 E CA 0.204 56.564 56.400 -0.066 0.000 0.824 122 E CB 1.061 30.725 29.700 -0.061 0.000 1.076 122 E HN 0.563 nan 8.360 nan 0.000 0.395 123 G N 3.020 111.791 108.800 -0.048 0.000 2.719 123 G HA2 0.234 4.194 3.960 -0.001 0.000 0.298 123 G HA3 0.234 4.194 3.960 -0.001 0.000 0.298 123 G C -1.061 173.823 174.900 -0.027 0.000 1.411 123 G CA -0.740 44.332 45.100 -0.046 0.000 0.991 123 G HN 0.275 nan 8.290 nan 0.000 0.509 124 D N 0.860 121.242 120.400 -0.030 0.000 2.313 124 D HA 0.384 5.024 4.640 -0.001 0.000 0.247 124 D C 0.449 176.741 176.300 -0.013 0.000 1.094 124 D CA 0.224 54.213 54.000 -0.019 0.000 0.925 124 D CB 1.309 42.095 40.800 -0.024 0.000 1.188 124 D HN 0.177 nan 8.370 nan 0.000 0.430 125 T N 2.712 117.269 114.554 0.004 0.000 2.779 125 T HA 0.288 4.638 4.350 -0.001 0.000 0.296 125 T C -1.954 172.743 174.700 -0.005 0.000 0.938 125 T CA -0.911 61.199 62.100 0.017 0.000 1.119 125 T CB 0.603 69.494 68.868 0.039 0.000 0.891 125 T HN 0.125 nan 8.240 nan 0.000 0.526 126 P HA 0.178 nan 4.420 nan 0.000 0.271 126 P C 0.095 177.383 177.300 -0.020 0.000 1.233 126 P CA -0.527 62.553 63.100 -0.034 0.000 0.789 126 P CB 0.556 32.219 31.700 -0.062 0.000 0.951 127 K N 0.074 120.459 120.400 -0.024 0.000 2.319 127 K HA 0.153 4.472 4.320 -0.001 0.000 0.265 127 K C -0.040 176.547 176.600 -0.022 0.000 1.000 127 K CA -0.217 56.058 56.287 -0.021 0.000 0.943 127 K CB 0.293 32.777 32.500 -0.026 0.000 0.950 127 K HN 0.470 nan 8.250 nan 0.000 0.485 128 c N 2.729 121.318 118.600 -0.018 0.000 2.227 128 c HA 0.220 4.790 4.570 -0.001 0.000 0.333 128 c C 0.366 174.420 174.090 -0.060 0.000 1.145 128 c CA -0.301 56.017 56.329 -0.018 0.000 1.643 128 c CB -1.250 41.264 42.510 0.007 0.000 2.185 128 c HN 0.627 nan 8.230 nan 0.000 0.497 129 S N 5.128 120.773 115.700 -0.090 0.000 2.433 129 S HA 0.421 4.891 4.470 -0.001 0.000 0.310 129 S C 0.100 174.499 174.600 -0.334 0.000 1.097 129 S CA -0.480 57.630 58.200 -0.150 0.000 1.103 129 S CB 0.263 63.403 63.200 -0.099 0.000 0.992 129 S HN 0.837 nan 8.310 nan 0.000 0.469 130 K N 4.070 124.174 120.400 -0.492 0.000 3.001 130 K HA 0.191 4.510 4.320 -0.001 0.000 0.257 130 K C -0.130 176.016 176.600 -0.756 0.000 1.290 130 K CA -0.212 55.372 56.287 -1.172 0.000 1.252 130 K CB -0.129 31.874 32.500 -0.828 0.000 1.656 130 K HN 0.754 nan 8.250 nan 0.000 0.351 131 T N -3.121 111.203 114.554 -0.384 0.000 2.868 131 T HA 0.374 4.724 4.350 -0.001 0.000 0.306 131 T C -0.004 174.757 174.700 0.102 0.000 1.224 131 T CA -0.856 61.226 62.100 -0.030 0.000 1.012 131 T CB 1.027 69.879 68.868 -0.027 0.000 1.221 131 T HN 0.147 nan 8.240 nan 0.000 0.499 132 c N 1.893 120.598 118.600 0.175 0.000 2.347 132 c HA 0.675 5.245 4.570 -0.001 0.000 0.366 132 c C 0.981 175.133 174.090 0.103 0.000 1.241 132 c CA -0.749 55.677 56.329 0.162 0.000 2.360 132 c CB 0.524 43.212 42.510 0.296 0.000 2.290 132 c HN 1.106 nan 8.230 nan 0.000 0.587 133 E N 2.568 122.805 120.200 0.062 0.000 2.404 133 E HA 0.207 4.557 4.350 -0.001 0.000 0.261 133 E C -2.376 174.293 176.600 0.114 0.000 1.074 133 E CA -0.700 55.733 56.400 0.055 0.000 0.917 133 E CB -0.070 29.638 29.700 0.013 0.000 0.965 133 E HN 0.425 nan 8.360 nan 0.000 0.433 134 P HA 0.016 nan 4.420 nan 0.000 0.268 134 P C 0.676 178.045 177.300 0.115 0.000 1.204 134 P CA 0.894 64.049 63.100 0.092 0.000 0.768 134 P CB 0.923 32.662 31.700 0.066 0.000 0.842 135 G N 1.783 110.644 108.800 0.103 0.000 2.258 135 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.233 135 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.233 135 G C -0.161 174.810 174.900 0.118 0.000 1.006 135 G CA 0.029 45.185 45.100 0.093 0.000 0.620 135 G HN 0.620 nan 8.290 nan 0.000 0.511 136 Y N 2.288 122.613 120.300 0.041 0.000 2.307 136 Y HA 0.626 5.176 4.550 -0.000 0.000 0.324 136 Y C 0.244 176.167 175.900 0.039 0.000 1.238 136 Y CA 0.219 58.344 58.100 0.042 0.000 1.280 136 Y CB 1.542 40.031 38.460 0.048 0.000 1.248 136 Y HN 0.221 nan 8.280 nan 0.000 0.508 137 S N 6.152 121.266 115.700 -0.976 0.000 2.541 137 S HA 0.458 4.928 4.470 -0.001 0.000 0.271 137 S C -2.672 171.393 174.600 -0.892 0.000 1.133 137 S CA -1.160 56.667 58.200 -0.622 0.000 0.876 137 S CB 2.119 65.137 63.200 -0.304 0.000 1.105 137 S HN 0.609 nan 8.310 nan 0.000 0.470 138 P HA 0.284 nan 4.420 nan 0.000 0.318 138 P C -0.157 177.167 177.300 0.040 0.000 1.309 138 P CA -0.437 62.598 63.100 -0.109 0.000 0.736 138 P CB 0.123 31.798 31.700 -0.042 0.000 1.440 139 S N -1.983 113.762 115.700 0.075 0.000 2.608 139 S HA -0.005 4.464 4.470 -0.001 0.000 0.261 139 S C 1.308 176.024 174.600 0.192 0.000 1.314 139 S CA -0.317 57.970 58.200 0.145 0.000 0.992 139 S CB -0.402 62.866 63.200 0.113 0.000 0.935 139 S HN 0.482 nan 8.310 nan 0.000 0.564 140 Y N 1.706 122.068 120.300 0.104 0.000 2.069 140 Y HA -0.279 4.270 4.550 -0.001 0.000 0.278 140 Y C 2.570 178.513 175.900 0.071 0.000 1.175 140 Y CA 2.563 60.715 58.100 0.088 0.000 1.134 140 Y CB -0.408 38.090 38.460 0.063 0.000 0.965 140 Y HN 0.857 nan 8.280 nan 0.000 0.498 141 K N 0.183 120.668 120.400 0.141 0.000 2.097 141 K HA -0.209 4.111 4.320 -0.001 0.000 0.206 141 K C 1.821 178.417 176.600 -0.008 0.000 1.049 141 K CA 1.950 58.266 56.287 0.048 0.000 0.933 141 K CB -0.225 32.354 32.500 0.133 0.000 0.717 141 K HN 0.525 nan 8.250 nan 0.000 0.442 142 E N -0.032 120.178 120.200 0.016 0.000 2.347 142 E HA -0.142 4.208 4.350 -0.001 0.000 0.196 142 E C 0.755 177.334 176.600 -0.035 0.000 1.008 142 E CA 0.801 57.201 56.400 -0.000 0.000 0.852 142 E CB 0.127 29.834 29.700 0.012 0.000 0.783 142 E HN 0.317 nan 8.360 nan 0.000 0.505 143 D N 0.294 120.666 120.400 -0.047 0.000 2.349 143 D HA -0.011 4.628 4.640 -0.001 0.000 0.214 143 D C -0.145 176.051 176.300 -0.174 0.000 1.063 143 D CA 0.103 54.079 54.000 -0.041 0.000 0.847 143 D CB 0.319 41.193 40.800 0.123 0.000 0.933 143 D HN -0.225 nan 8.370 nan 0.000 0.513 144 K N 0.691 120.948 120.400 -0.239 0.000 2.368 144 K HA 0.123 4.443 4.320 -0.001 0.000 0.282 144 K C -0.715 175.681 176.600 -0.340 0.000 1.035 144 K CA -0.005 56.091 56.287 -0.318 0.000 0.973 144 K CB 0.540 32.820 32.500 -0.367 0.000 0.957 144 K HN 0.299 nan 8.250 nan 0.000 0.474 145 H N 2.038 121.000 119.070 -0.181 0.000 2.504 145 H HA 0.299 4.855 4.556 -0.001 0.000 0.322 145 H C -0.624 174.639 175.328 -0.108 0.000 1.055 145 H CA -0.330 55.725 56.048 0.011 0.000 1.231 145 H CB 0.425 30.259 29.762 0.120 0.000 1.417 145 H HN 0.305 nan 8.280 nan 0.000 0.472 146 F N 0.971 120.891 119.950 -0.050 0.000 2.399 146 F HA 0.511 5.038 4.527 -0.000 0.000 0.328 146 F C 1.247 176.545 175.800 -0.838 0.000 1.084 146 F CA -0.583 57.192 58.000 -0.375 0.000 1.053 146 F CB 1.491 40.316 39.000 -0.292 0.000 1.209 146 F HN 0.565 nan 8.300 nan 0.000 0.502 147 G N -0.129 107.834 108.800 -1.395 0.000 2.410 147 G HA2 0.394 4.354 3.960 -0.001 0.000 0.330 147 G HA3 0.394 4.354 3.960 -0.001 0.000 0.330 147 G C -0.485 174.006 174.900 -0.682 0.000 1.142 147 G CA -0.409 43.546 45.100 -1.909 0.000 0.902 147 G HN 0.878 nan 8.290 nan 0.000 0.491 148 c N 0.651 118.995 118.600 -0.426 0.000 3.038 148 c HA 0.590 5.159 4.570 -0.001 0.000 0.279 148 c C 1.008 175.053 174.090 -0.075 0.000 1.276 148 c CA 0.158 56.378 56.329 -0.182 0.000 1.697 148 c CB -1.624 40.815 42.510 -0.119 0.000 2.032 148 c HN 0.897 nan 8.230 nan 0.000 0.636 149 S N -0.741 114.935 115.700 -0.041 0.000 2.543 149 S HA 0.568 5.037 4.470 -0.001 0.000 0.274 149 S C -1.094 173.609 174.600 0.173 0.000 1.149 149 S CA -0.279 57.986 58.200 0.108 0.000 0.866 149 S CB 1.437 64.756 63.200 0.198 0.000 1.111 149 S HN 0.156 nan 8.310 nan 0.000 0.457 150 S N 2.013 117.826 115.700 0.188 0.000 2.733 150 S HA 0.801 5.271 4.470 -0.001 0.000 0.294 150 S C -1.242 173.412 174.600 0.090 0.000 1.149 150 S CA -0.604 57.674 58.200 0.129 0.000 1.034 150 S CB 0.260 63.604 63.200 0.239 0.000 1.015 150 S HN 1.310 nan 8.310 nan 0.000 0.486 151 Y N 0.620 120.898 120.300 -0.036 0.000 2.644 151 Y HA 0.833 5.383 4.550 -0.000 0.000 0.338 151 Y C -0.618 175.200 175.900 -0.137 0.000 1.119 151 Y CA -1.291 56.768 58.100 -0.068 0.000 1.060 151 Y CB 0.795 39.221 38.460 -0.056 0.000 1.294 151 Y HN 0.358 nan 8.280 nan 0.000 0.472 152 S N 1.066 116.846 115.700 0.134 0.000 2.454 152 S HA 0.629 5.099 4.470 -0.001 0.000 0.306 152 S C -0.902 173.748 174.600 0.084 0.000 1.100 152 S CA -0.806 57.412 58.200 0.030 0.000 1.087 152 S CB 1.488 64.695 63.200 0.010 0.000 1.019 152 S HN 0.542 nan 8.310 nan 0.000 0.480 153 V N 2.872 122.806 119.914 0.034 0.000 2.465 153 V HA 0.548 4.667 4.120 -0.001 0.000 0.279 153 V C 0.795 176.889 176.094 0.000 0.000 1.045 153 V CA -0.860 61.460 62.300 0.033 0.000 0.938 153 V CB 0.991 32.823 31.823 0.015 0.000 0.986 153 V HN 1.041 nan 8.190 nan 0.000 0.467 154 A N 3.621 126.442 122.820 0.002 0.000 2.492 154 A HA 0.076 4.395 4.320 -0.001 0.000 0.236 154 A C 0.897 178.482 177.584 0.002 0.000 1.078 154 A CA -0.043 51.994 52.037 -0.000 0.000 0.773 154 A CB -0.128 18.871 19.000 -0.002 0.000 1.023 154 A HN 0.861 nan 8.150 nan 0.000 0.504 155 N N 2.008 120.713 118.700 0.009 0.000 3.027 155 N HA -0.034 4.706 4.740 -0.001 0.000 0.309 155 N C -0.843 174.687 175.510 0.034 0.000 1.222 155 N CA 0.223 53.287 53.050 0.024 0.000 1.187 155 N CB -0.729 37.775 38.487 0.029 0.000 1.458 155 N HN 0.606 nan 8.380 nan 0.000 0.535 156 N N 1.240 119.960 118.700 0.033 0.000 2.519 156 N HA 0.012 4.751 4.740 -0.001 0.000 0.286 156 N C 0.598 176.141 175.510 0.055 0.000 1.079 156 N CA -0.259 52.810 53.050 0.032 0.000 0.878 156 N CB 1.236 39.727 38.487 0.007 0.000 1.375 156 N HN 0.337 nan 8.380 nan 0.000 0.514 157 E N 2.664 122.914 120.200 0.084 0.000 2.086 157 E HA -0.276 4.073 4.350 -0.001 0.000 0.205 157 E C 0.583 177.186 176.600 0.006 0.000 1.027 157 E CA 1.765 58.239 56.400 0.122 0.000 0.830 157 E CB 0.345 30.052 29.700 0.011 0.000 0.751 157 E HN 0.361 nan 8.360 nan 0.000 0.456 158 K N 0.688 121.043 120.400 -0.076 0.000 2.097 158 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 158 K C 1.979 178.518 176.600 -0.102 0.000 1.049 158 K CA 1.489 57.693 56.287 -0.139 0.000 0.933 158 K CB -0.122 32.306 32.500 -0.120 0.000 0.717 158 K HN 0.246 nan 8.250 nan 0.000 0.442 159 E N -0.335 119.838 120.200 -0.046 0.000 2.106 159 E HA -0.131 4.219 4.350 -0.001 0.000 0.192 159 E C 1.582 178.178 176.600 -0.007 0.000 0.984 159 E CA 0.801 57.185 56.400 -0.028 0.000 0.806 159 E CB -0.041 29.649 29.700 -0.017 0.000 0.750 159 E HN 0.111 nan 8.360 nan 0.000 0.458 160 I N 0.531 121.108 120.570 0.012 0.000 2.315 160 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 160 I C 2.172 178.320 176.117 0.052 0.000 1.117 160 I CA 1.364 62.674 61.300 0.016 0.000 1.404 160 I CB -0.463 37.522 38.000 -0.025 0.000 1.071 160 I HN 0.143 nan 8.210 nan 0.000 0.419 161 M N -0.214 119.368 119.600 -0.030 0.000 2.132 161 M HA -0.115 4.364 4.480 -0.001 0.000 0.263 161 M C 2.387 178.628 176.300 -0.099 0.000 1.065 161 M CA 1.783 56.884 55.300 -0.332 0.000 1.122 161 M CB -0.431 31.595 32.600 -0.957 0.000 1.365 161 M HN 0.248 nan 8.290 nan 0.000 0.411 162 A N 0.033 122.810 122.820 -0.070 0.000 1.902 162 A HA -0.198 4.122 4.320 -0.001 0.000 0.217 162 A C 1.944 179.615 177.584 0.145 0.000 1.181 162 A CA 2.042 54.096 52.037 0.028 0.000 0.623 162 A CB -0.625 18.365 19.000 -0.016 0.000 0.818 162 A HN 0.444 nan 8.150 nan 0.000 0.443 163 E N 0.419 120.689 120.200 0.116 0.000 2.051 163 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 163 E C 1.773 178.507 176.600 0.223 0.000 0.991 163 E CA 1.486 57.979 56.400 0.155 0.000 0.799 163 E CB -0.293 29.479 29.700 0.120 0.000 0.748 163 E HN 0.472 nan 8.360 nan 0.000 0.449 164 I N 0.318 121.035 120.570 0.245 0.000 2.142 164 I HA -0.256 3.914 4.170 -0.001 0.000 0.240 164 I C 2.316 178.642 176.117 0.348 0.000 1.078 164 I CA 1.465 62.966 61.300 0.335 0.000 1.343 164 I CB -1.349 36.927 38.000 0.460 0.000 1.046 164 I HN 0.254 nan 8.210 nan 0.000 0.405 165 Y N 1.793 122.110 120.300 0.028 0.000 2.193 165 Y HA -0.317 4.233 4.550 -0.001 0.000 0.285 165 Y C 2.746 178.746 175.900 0.166 0.000 1.166 165 Y CA 2.402 60.350 58.100 -0.253 0.000 1.181 165 Y CB -0.085 38.284 38.460 -0.152 0.000 0.976 165 Y HN 0.094 nan 8.280 nan 0.000 0.520 166 K N -0.651 119.961 120.400 0.352 0.000 2.168 166 K HA 0.021 4.340 4.320 -0.001 0.000 0.201 166 K C 1.003 177.847 176.600 0.408 0.000 1.049 166 K CA 1.256 57.744 56.287 0.334 0.000 0.974 166 K CB 0.011 32.693 32.500 0.304 0.000 0.792 166 K HN 0.391 nan 8.250 nan 0.000 0.463 167 N N -0.539 118.391 118.700 0.384 0.000 2.197 167 N HA 0.161 4.901 4.740 -0.001 0.000 0.201 167 N C -0.315 175.357 175.510 0.269 0.000 1.148 167 N CA 0.117 53.414 53.050 0.411 0.000 0.883 167 N CB 1.604 40.274 38.487 0.305 0.000 1.012 167 N HN 0.301 nan 8.380 nan 0.000 0.507 168 G N 0.995 109.918 108.800 0.205 0.000 2.498 168 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.651 168 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.651 168 G C -2.983 172.022 174.900 0.174 0.000 1.284 168 G CA -1.289 43.805 45.100 -0.009 0.000 0.950 168 G HN -0.167 nan 8.290 nan 0.000 0.511 169 P HA 0.365 nan 4.420 nan 0.000 0.266 169 P C 0.530 177.908 177.300 0.130 0.000 1.193 169 P CA 0.485 63.689 63.100 0.173 0.000 0.770 169 P CB 0.925 32.710 31.700 0.142 0.000 0.836 170 V N -0.381 119.586 119.914 0.088 0.000 3.181 170 V HA 0.620 4.740 4.120 -0.001 0.000 0.314 170 V C -0.393 175.723 176.094 0.038 0.000 1.173 170 V CA -0.966 61.336 62.300 0.004 0.000 1.052 170 V CB 1.872 33.639 31.823 -0.093 0.000 1.123 170 V HN 0.438 nan 8.190 nan 0.000 0.454 171 E N -0.278 119.932 120.200 0.017 0.000 2.191 171 E HA 0.716 5.065 4.350 -0.001 0.000 0.274 171 E C -0.286 176.299 176.600 -0.025 0.000 0.948 171 E CA -0.216 56.230 56.400 0.077 0.000 0.802 171 E CB 1.802 31.679 29.700 0.295 0.000 1.137 171 E HN 1.221 nan 8.360 nan 0.000 0.397 172 G N 1.307 110.094 108.800 -0.022 0.000 2.766 172 G HA2 0.785 4.745 3.960 -0.001 0.000 0.288 172 G HA3 0.785 4.745 3.960 -0.001 0.000 0.288 172 G C -1.601 173.321 174.900 0.035 0.000 1.408 172 G CA -0.322 44.755 45.100 -0.038 0.000 0.852 172 G HN 0.653 nan 8.290 nan 0.000 0.487 173 A N -0.929 121.938 122.820 0.079 0.000 2.594 173 A HA 0.910 5.230 4.320 -0.001 0.000 0.295 173 A C -1.295 176.443 177.584 0.257 0.000 1.071 173 A CA -0.617 51.505 52.037 0.141 0.000 0.685 173 A CB 1.448 20.487 19.000 0.065 0.000 1.285 173 A HN 2.032 nan 8.150 nan 0.000 0.405 174 F N -0.882 119.036 119.950 -0.052 0.000 2.686 174 F HA 0.789 5.317 4.527 0.002 0.000 0.311 174 F C -0.401 175.339 175.800 -0.099 0.000 1.128 174 F CA -1.163 56.811 58.000 -0.043 0.000 0.946 174 F CB 0.984 39.979 39.000 -0.007 0.000 1.336 174 F HN 0.325 nan 8.300 nan 0.000 0.457 175 S N 1.510 117.116 115.700 -0.157 0.000 2.474 175 S HA 0.520 4.990 4.470 -0.001 0.000 0.276 175 S C -0.391 173.850 174.600 -0.598 0.000 1.227 175 S CA -0.612 57.346 58.200 -0.403 0.000 1.050 175 S CB 0.848 63.874 63.200 -0.291 0.000 0.939 175 S HN 0.540 nan 8.310 nan 0.000 0.490 176 V N 4.943 124.378 119.914 -0.798 0.000 2.432 176 V HA 0.351 4.470 4.120 -0.001 0.000 0.275 176 V C -0.728 175.057 176.094 -0.516 0.000 1.043 176 V CA -0.392 61.502 62.300 -0.677 0.000 0.925 176 V CB 0.192 31.602 31.823 -0.689 0.000 0.985 176 V HN 0.757 nan 8.190 nan 0.000 0.466 177 Y N 1.756 122.016 120.300 -0.067 0.000 2.528 177 Y HA 0.265 4.814 4.550 -0.002 0.000 0.335 177 Y C 1.670 177.666 175.900 0.161 0.000 1.093 177 Y CA -0.080 58.036 58.100 0.027 0.000 1.134 177 Y CB 1.881 40.331 38.460 -0.016 0.000 1.253 177 Y HN 0.674 nan 8.280 nan 0.000 0.478 178 S N -0.551 115.333 115.700 0.306 0.000 2.402 178 S HA -0.250 4.219 4.470 -0.001 0.000 0.233 178 S C 1.279 176.051 174.600 0.288 0.000 1.030 178 S CA 1.863 60.199 58.200 0.227 0.000 1.003 178 S CB -0.497 62.808 63.200 0.176 0.000 0.813 178 S HN 0.866 nan 8.310 nan 0.000 0.477 179 D N 0.461 121.102 120.400 0.401 0.000 2.310 179 D HA -0.106 4.533 4.640 -0.001 0.000 0.212 179 D C 1.453 178.054 176.300 0.501 0.000 0.965 179 D CA 0.404 54.652 54.000 0.414 0.000 0.879 179 D CB -0.832 40.227 40.800 0.432 0.000 0.921 179 D HN 0.561 nan 8.370 nan 0.000 0.510 180 F N 1.240 121.393 119.950 0.337 0.000 2.367 180 F HA 0.129 4.655 4.527 -0.002 0.000 0.298 180 F C 1.929 177.868 175.800 0.232 0.000 1.094 180 F CA 0.509 58.555 58.000 0.077 0.000 1.409 180 F CB -0.026 38.822 39.000 -0.252 0.000 1.064 180 F HN -0.144 nan 8.300 nan 0.000 0.528 181 L N -0.242 121.144 121.223 0.271 0.000 2.187 181 L HA -0.200 4.140 4.340 -0.001 0.000 0.213 181 L C 1.417 178.467 176.870 0.301 0.000 1.100 181 L CA 0.607 55.584 54.840 0.228 0.000 0.765 181 L CB -0.681 41.338 42.059 -0.067 0.000 0.904 181 L HN 0.173 nan 8.230 nan 0.000 0.437 182 L N -1.381 119.946 121.223 0.173 0.000 2.653 182 L HA 0.110 4.449 4.340 -0.001 0.000 0.231 182 L C 0.369 177.223 176.870 -0.027 0.000 1.153 182 L CA -0.129 54.765 54.840 0.090 0.000 0.933 182 L CB -1.223 40.889 42.059 0.088 0.000 1.175 182 L HN 0.064 nan 8.230 nan 0.000 0.473 183 Y N 0.168 120.338 120.300 -0.217 0.000 2.712 183 Y HA -0.027 4.522 4.550 -0.002 0.000 0.333 183 Y C 1.300 176.925 175.900 -0.458 0.000 1.225 183 Y CA 0.878 58.778 58.100 -0.334 0.000 1.499 183 Y CB 0.548 38.661 38.460 -0.577 0.000 1.288 183 Y HN -0.007 nan 8.280 nan 0.000 0.575 184 K N 2.003 121.731 120.400 -1.119 0.000 2.485 184 K HA 0.251 4.571 4.320 -0.001 0.000 0.200 184 K C -0.726 175.321 176.600 -0.922 0.000 1.344 184 K CA 0.832 56.632 56.287 -0.811 0.000 0.948 184 K CB 0.580 32.819 32.500 -0.436 0.000 1.454 184 K HN 0.687 nan 8.250 nan 0.000 0.502 185 S N -1.773 113.306 115.700 -1.035 0.000 2.672 185 S HA 0.725 5.195 4.470 -0.001 0.000 0.271 185 S C 0.094 174.520 174.600 -0.291 0.000 1.171 185 S CA -0.502 57.377 58.200 -0.536 0.000 0.817 185 S CB 0.993 64.043 63.200 -0.251 0.000 1.150 185 S HN 0.613 nan 8.310 nan 0.000 0.478 186 G N -0.632 108.148 108.800 -0.033 0.000 2.782 186 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.228 186 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.228 186 G C -0.728 174.299 174.900 0.213 0.000 1.372 186 G CA -0.470 44.660 45.100 0.051 0.000 0.862 186 G HN 1.701 nan 8.290 nan 0.000 0.547 187 V N 1.246 121.254 119.914 0.157 0.000 2.408 187 V HA 0.401 4.520 4.120 -0.001 0.000 0.267 187 V C 0.489 176.756 176.094 0.288 0.000 1.047 187 V CA -0.140 62.280 62.300 0.200 0.000 0.937 187 V CB 0.755 32.664 31.823 0.143 0.000 0.999 187 V HN 0.829 nan 8.190 nan 0.000 0.472 188 Y N 5.346 125.834 120.300 0.314 0.000 2.511 188 Y HA 0.315 4.864 4.550 -0.002 0.000 0.332 188 Y C 0.332 176.367 175.900 0.225 0.000 1.177 188 Y CA 0.377 58.681 58.100 0.339 0.000 1.422 188 Y CB 0.464 39.155 38.460 0.384 0.000 1.271 188 Y HN 0.631 nan 8.280 nan 0.000 0.550 189 Q N 4.523 123.858 119.800 -0.774 0.000 2.263 189 Q HA 0.097 4.437 4.340 -0.001 0.000 0.266 189 Q C -1.690 173.949 176.000 -0.602 0.000 1.002 189 Q CA -1.028 54.379 55.803 -0.661 0.000 0.790 189 Q CB 1.294 29.822 28.738 -0.350 0.000 1.272 189 Q HN 0.801 nan 8.270 nan 0.000 0.435 190 H N 2.389 121.341 119.070 -0.196 0.000 3.082 190 H HA 0.163 4.718 4.556 -0.002 0.000 0.275 190 H C 0.417 175.735 175.328 -0.017 0.000 1.032 190 H CA 0.400 56.444 56.048 -0.007 0.000 1.477 190 H CB 0.498 30.320 29.762 0.099 0.000 1.520 190 H HN 0.422 nan 8.280 nan 0.000 0.521 191 V N 1.327 121.032 119.914 -0.348 0.000 3.572 191 V HA 0.340 4.460 4.120 -0.001 0.000 0.260 191 V C 0.546 176.420 176.094 -0.367 0.000 1.324 191 V CA 0.485 62.571 62.300 -0.356 0.000 1.068 191 V CB 0.129 31.871 31.823 -0.135 0.000 0.837 191 V HN 0.629 nan 8.190 nan 0.000 0.450 192 S N -1.204 114.361 115.700 -0.225 0.000 2.636 192 S HA 0.711 5.181 4.470 -0.001 0.000 0.268 192 S C -0.430 174.300 174.600 0.218 0.000 1.159 192 S CA 0.511 58.694 58.200 -0.027 0.000 0.815 192 S CB 1.149 64.361 63.200 0.019 0.000 1.130 192 S HN 2.308 nan 8.310 nan 0.000 0.471 193 G N 1.893 110.825 108.800 0.221 0.000 2.674 193 G HA2 0.109 4.069 3.960 -0.001 0.000 0.686 193 G HA3 0.109 4.069 3.960 -0.001 0.000 0.686 193 G C -0.865 174.246 174.900 0.352 0.000 1.195 193 G CA -0.201 45.068 45.100 0.282 0.000 0.776 193 G HN 1.073 nan 8.290 nan 0.000 0.654 194 E N 1.546 121.899 120.200 0.254 0.000 2.390 194 E HA 0.502 4.851 4.350 -0.001 0.000 0.261 194 E C 0.709 177.442 176.600 0.221 0.000 1.076 194 E CA -0.844 55.693 56.400 0.228 0.000 0.905 194 E CB 1.724 31.499 29.700 0.125 0.000 0.984 194 E HN 0.853 nan 8.360 nan 0.000 0.427 195 I N 2.949 123.596 120.570 0.128 0.000 2.618 195 I HA -0.114 4.055 4.170 -0.001 0.000 0.284 195 I C 0.691 176.711 176.117 -0.162 0.000 1.146 195 I CA -0.198 60.977 61.300 -0.209 0.000 1.425 195 I CB 0.478 38.316 38.000 -0.269 0.000 1.383 195 I HN 0.725 nan 8.210 nan 0.000 0.562 196 M N 5.964 125.426 119.600 -0.230 0.000 2.516 196 M HA 0.350 4.830 4.480 -0.001 0.000 0.259 196 M C 0.764 176.957 176.300 -0.179 0.000 1.146 196 M CA 0.607 55.814 55.300 -0.154 0.000 1.122 196 M CB -0.437 32.084 32.600 -0.132 0.000 1.341 196 M HN 0.819 nan 8.290 nan 0.000 0.478 197 G N -0.583 108.059 108.800 -0.264 0.000 2.361 197 G HA2 0.239 4.199 3.960 -0.001 0.000 0.331 197 G HA3 0.239 4.199 3.960 -0.001 0.000 0.331 197 G C -0.637 174.094 174.900 -0.282 0.000 1.324 197 G CA -0.719 44.249 45.100 -0.221 0.000 0.984 197 G HN 0.394 nan 8.290 nan 0.000 0.586 198 G N -1.225 107.457 108.800 -0.196 0.000 2.476 198 G HA2 0.586 4.546 3.960 -0.001 0.000 0.269 198 G HA3 0.586 4.546 3.960 -0.001 0.000 0.269 198 G C -0.681 174.128 174.900 -0.152 0.000 1.195 198 G CA 0.138 45.117 45.100 -0.201 0.000 0.843 198 G HN 1.258 nan 8.290 nan 0.000 0.545 199 H N -0.256 118.572 119.070 -0.404 0.000 3.017 199 H HA 0.589 5.145 4.556 0.001 0.000 0.340 199 H C -0.364 174.860 175.328 -0.174 0.000 1.014 199 H CA -0.176 55.661 56.048 -0.351 0.000 1.341 199 H CB 1.291 30.666 29.762 -0.644 0.000 1.739 199 H HN 0.705 nan 8.280 nan 0.000 0.506 200 A N 4.516 127.175 122.820 -0.268 0.000 2.309 200 A HA 0.663 4.983 4.320 -0.001 0.000 0.298 200 A C -0.571 176.799 177.584 -0.356 0.000 1.165 200 A CA -0.137 51.800 52.037 -0.166 0.000 0.821 200 A CB -0.225 18.785 19.000 0.016 0.000 1.102 200 A HN 0.636 nan 8.150 nan 0.000 0.500 201 I N -1.180 119.296 120.570 -0.156 0.000 3.467 201 I HA 0.698 4.867 4.170 -0.001 0.000 0.314 201 I C -0.317 175.764 176.117 -0.060 0.000 1.177 201 I CA -1.113 60.100 61.300 -0.145 0.000 0.943 201 I CB 1.553 39.525 38.000 -0.046 0.000 1.338 201 I HN 0.597 nan 8.210 nan 0.000 0.482 202 R N 1.147 121.610 120.500 -0.061 0.000 2.310 202 R HA 0.751 5.090 4.340 -0.001 0.000 0.324 202 R C -1.765 174.524 176.300 -0.018 0.000 0.955 202 R CA -0.568 55.520 56.100 -0.020 0.000 0.830 202 R CB 0.889 31.182 30.300 -0.012 0.000 1.154 202 R HN 0.653 nan 8.270 nan 0.000 0.458 203 I N 7.092 127.657 120.570 -0.009 0.000 2.304 203 I HA 0.137 4.306 4.170 -0.001 0.000 0.291 203 I C 0.670 176.877 176.117 0.151 0.000 1.018 203 I CA -0.220 61.091 61.300 0.019 0.000 1.260 203 I CB 1.591 39.517 38.000 -0.123 0.000 1.390 203 I HN 0.632 nan 8.210 nan 0.000 0.475 204 L N 3.559 124.919 121.223 0.229 0.000 2.959 204 L HA 0.894 5.234 4.340 -0.001 0.000 0.259 204 L C 0.488 177.592 176.870 0.390 0.000 1.185 204 L CA -0.225 54.795 54.840 0.301 0.000 0.998 204 L CB -0.067 42.145 42.059 0.256 0.000 1.337 204 L HN 0.655 nan 8.230 nan 0.000 0.555 205 G N -0.309 108.776 108.800 0.476 0.000 2.323 205 G HA2 0.395 4.354 3.960 -0.001 0.000 0.291 205 G HA3 0.395 4.354 3.960 -0.001 0.000 0.291 205 G C -2.564 172.724 174.900 0.647 0.000 1.278 205 G CA -0.141 45.248 45.100 0.482 0.000 0.860 205 G HN 0.433 nan 8.290 nan 0.000 0.504 206 W N -1.631 119.832 121.300 0.272 0.000 2.982 206 W HA 0.837 5.496 4.660 -0.001 0.000 0.344 206 W C -0.028 176.295 176.519 -0.326 0.000 1.215 206 W CA -0.558 56.751 57.345 -0.060 0.000 1.182 206 W CB 0.745 30.089 29.460 -0.193 0.000 1.437 206 W HN 1.838 nan 8.180 nan 0.000 0.570 207 G N -0.355 108.012 108.800 -0.722 0.000 2.490 207 G HA2 0.604 4.563 3.960 -0.001 0.000 0.308 207 G HA3 0.604 4.563 3.960 -0.001 0.000 0.308 207 G C -2.447 171.987 174.900 -0.775 0.000 1.286 207 G CA -0.544 44.158 45.100 -0.663 0.000 0.825 207 G HN 1.088 nan 8.290 nan 0.000 0.479 208 V N 0.398 120.152 119.914 -0.267 0.000 2.623 208 V HA 0.639 4.759 4.120 -0.001 0.000 0.304 208 V C -0.788 175.425 176.094 0.198 0.000 1.054 208 V CA -0.574 61.706 62.300 -0.032 0.000 0.882 208 V CB 1.714 33.523 31.823 -0.023 0.000 1.002 208 V HN 0.807 nan 8.190 nan 0.000 0.424 209 E N 3.795 124.172 120.200 0.295 0.000 2.186 209 E HA 0.433 4.782 4.350 -0.001 0.000 0.255 209 E C -0.396 176.275 176.600 0.118 0.000 0.881 209 E CA -0.532 55.999 56.400 0.218 0.000 0.752 209 E CB 0.561 30.387 29.700 0.210 0.000 1.176 209 E HN 0.748 nan 8.360 nan 0.000 0.421 210 N N 3.442 122.187 118.700 0.075 0.000 2.738 210 N HA -0.231 4.508 4.740 -0.001 0.000 0.249 210 N C 0.557 176.090 175.510 0.039 0.000 1.047 210 N CA 1.344 54.421 53.050 0.045 0.000 0.707 210 N CB -1.246 37.263 38.487 0.037 0.000 0.937 210 N HN 0.929 nan 8.380 nan 0.000 0.545 211 G N -2.664 106.158 108.800 0.037 0.000 2.212 211 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.266 211 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.266 211 G C 0.222 175.135 174.900 0.022 0.000 0.978 211 G CA 0.699 45.811 45.100 0.021 0.000 0.632 211 G HN 0.560 nan 8.290 nan 0.000 0.537 212 T N 4.351 118.936 114.554 0.050 0.000 2.738 212 T HA 0.544 4.893 4.350 -0.001 0.000 0.298 212 T C -2.062 172.688 174.700 0.083 0.000 0.962 212 T CA -0.727 61.407 62.100 0.057 0.000 0.972 212 T CB 2.423 71.335 68.868 0.073 0.000 0.928 212 T HN 0.258 nan 8.240 nan 0.000 0.474 213 P HA 0.240 nan 4.420 nan 0.000 0.275 213 P C -1.282 175.986 177.300 -0.053 0.000 1.227 213 P CA -0.276 62.761 63.100 -0.107 0.000 0.781 213 P CB 0.504 32.099 31.700 -0.176 0.000 0.906 214 Y N -0.642 119.592 120.300 -0.111 0.000 2.689 214 Y HA 0.710 5.259 4.550 -0.001 0.000 0.333 214 Y C -1.732 174.114 175.900 -0.091 0.000 1.190 214 Y CA -1.660 56.394 58.100 -0.076 0.000 1.063 214 Y CB 0.697 39.195 38.460 0.063 0.000 1.294 214 Y HN 0.292 nan 8.280 nan 0.000 0.466 215 W N 2.044 123.598 121.300 0.424 0.000 2.551 215 W HA 0.623 5.283 4.660 -0.001 0.000 0.330 215 W C -1.149 175.595 176.519 0.374 0.000 1.063 215 W CA -0.950 56.588 57.345 0.322 0.000 1.222 215 W CB 2.014 31.567 29.460 0.156 0.000 1.349 215 W HN 0.523 nan 8.180 nan 0.000 0.536 216 L N 4.643 126.218 121.223 0.587 0.000 2.261 216 L HA 0.580 4.920 4.340 -0.001 0.000 0.289 216 L C -0.706 176.255 176.870 0.152 0.000 1.059 216 L CA -0.410 54.636 54.840 0.342 0.000 0.816 216 L CB 0.198 42.449 42.059 0.320 0.000 1.191 216 L HN 0.194 nan 8.230 nan 0.000 0.431 217 V N 3.885 123.720 119.914 -0.131 0.000 2.680 217 V HA 0.772 4.892 4.120 -0.001 0.000 0.309 217 V C 0.484 176.469 176.094 -0.182 0.000 1.052 217 V CA -0.554 61.539 62.300 -0.346 0.000 0.908 217 V CB 1.691 32.878 31.823 -1.061 0.000 1.001 217 V HN 0.837 nan 8.190 nan 0.000 0.431 218 G N 1.621 110.365 108.800 -0.094 0.000 2.370 218 G HA2 0.447 4.406 3.960 -0.001 0.000 0.317 218 G HA3 0.447 4.406 3.960 -0.001 0.000 0.317 218 G C -0.579 174.229 174.900 -0.153 0.000 1.162 218 G CA -0.349 44.613 45.100 -0.231 0.000 0.922 218 G HN 0.534 nan 8.290 nan 0.000 0.454 219 N N 0.354 119.004 118.700 -0.082 0.000 2.447 219 N HA 0.354 5.094 4.740 -0.001 0.000 0.271 219 N C 0.861 176.195 175.510 -0.293 0.000 1.226 219 N CA -0.504 52.440 53.050 -0.177 0.000 0.980 219 N CB 1.511 39.803 38.487 -0.325 0.000 1.206 219 N HN 0.346 nan 8.380 nan 0.000 0.558 220 S N -0.112 115.333 115.700 -0.425 0.000 2.525 220 S HA 0.278 4.748 4.470 -0.001 0.000 0.242 220 S C -0.546 173.882 174.600 -0.286 0.000 1.164 220 S CA -0.689 57.313 58.200 -0.331 0.000 1.154 220 S CB -0.516 62.457 63.200 -0.378 0.000 0.875 220 S HN 0.517 nan 8.310 nan 0.000 0.482 221 W N 2.409 123.389 121.300 -0.533 0.000 2.570 221 W HA 0.522 5.183 4.660 0.001 0.000 0.410 221 W C 0.665 177.027 176.519 -0.262 0.000 0.889 221 W CA -1.614 55.191 57.345 -0.898 0.000 2.386 221 W CB -1.435 27.482 29.460 -0.904 0.000 1.228 221 W HN 0.434 nan 8.180 nan 0.000 0.692 222 N N -0.207 118.527 118.700 0.057 0.000 6.320 222 N HA -0.231 4.509 4.740 -0.001 0.000 0.402 222 N C 1.166 176.797 175.510 0.201 0.000 1.032 222 N CA 1.823 54.958 53.050 0.141 0.000 2.000 222 N CB -0.563 38.048 38.487 0.205 0.000 0.715 222 N HN 0.136 nan 8.380 nan 0.000 0.530 223 T N -2.370 112.287 114.554 0.172 0.000 3.067 223 T HA -0.034 4.316 4.350 -0.001 0.000 0.261 223 T C 1.007 175.828 174.700 0.201 0.000 1.110 223 T CA 1.504 63.713 62.100 0.182 0.000 1.113 223 T CB -0.218 68.737 68.868 0.145 0.000 0.917 223 T HN 0.583 nan 8.240 nan 0.000 0.499 224 D N -0.775 119.749 120.400 0.207 0.000 2.336 224 D HA 0.046 4.686 4.640 -0.001 0.000 0.229 224 D C 0.139 176.571 176.300 0.221 0.000 1.061 224 D CA -0.601 53.504 54.000 0.174 0.000 0.875 224 D CB -0.533 40.351 40.800 0.140 0.000 0.904 224 D HN 0.678 nan 8.370 nan 0.000 0.525 225 W N 1.266 122.659 121.300 0.155 0.000 2.570 225 W HA 0.487 5.146 4.660 -0.001 0.000 0.337 225 W C 1.069 177.701 176.519 0.189 0.000 1.067 225 W CA 0.672 58.135 57.345 0.196 0.000 1.229 225 W CB 1.305 30.950 29.460 0.309 0.000 1.355 225 W HN 0.203 nan 8.180 nan 0.000 0.555 226 G N 3.338 111.310 108.800 -1.380 0.000 2.614 226 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.303 226 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.303 226 G C -0.338 174.358 174.900 -0.340 0.000 1.270 226 G CA 0.832 45.219 45.100 -1.189 0.000 0.988 226 G HN 0.783 nan 8.290 nan 0.000 0.551 227 D N 1.930 122.317 120.400 -0.022 0.000 2.564 227 D HA 0.365 5.005 4.640 -0.001 0.000 0.226 227 D C 0.890 177.329 176.300 0.232 0.000 1.149 227 D CA 0.170 54.228 54.000 0.098 0.000 0.994 227 D CB -1.670 39.243 40.800 0.187 0.000 1.029 227 D HN 0.583 nan 8.370 nan 0.000 0.517 228 N N 1.891 120.698 118.700 0.177 0.000 2.741 228 N HA -0.250 4.490 4.740 -0.001 0.000 0.250 228 N C 0.966 176.675 175.510 0.332 0.000 1.115 228 N CA 0.483 53.683 53.050 0.249 0.000 0.724 228 N CB -0.833 37.814 38.487 0.266 0.000 1.090 228 N HN 0.602 nan 8.380 nan 0.000 0.558 229 G N -2.002 106.988 108.800 0.316 0.000 2.284 229 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.230 229 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.230 229 G C 0.136 175.173 174.900 0.229 0.000 1.021 229 G CA 0.263 45.523 45.100 0.268 0.000 0.619 229 G HN 0.299 nan 8.290 nan 0.000 0.510 230 F N 0.825 120.964 119.950 0.316 0.000 2.410 230 F HA 0.830 5.357 4.527 -0.000 0.000 0.324 230 F C 0.507 176.546 175.800 0.399 0.000 1.093 230 F CA -0.520 57.647 58.000 0.278 0.000 1.028 230 F CB 0.943 40.015 39.000 0.120 0.000 1.309 230 F HN 0.318 nan 8.300 nan 0.000 0.499 231 F N -1.695 118.438 119.950 0.304 0.000 2.713 231 F HA 0.713 5.241 4.527 0.001 0.000 0.311 231 F C -1.878 173.920 175.800 -0.003 0.000 1.141 231 F CA -1.593 56.386 58.000 -0.035 0.000 0.939 231 F CB 1.428 40.112 39.000 -0.526 0.000 1.325 231 F HN 0.259 nan 8.300 nan 0.000 0.453 232 K N 2.532 122.976 120.400 0.074 0.000 2.259 232 K HA 0.715 5.034 4.320 -0.001 0.000 0.252 232 K C -1.637 175.138 176.600 0.292 0.000 0.936 232 K CA -0.992 55.316 56.287 0.035 0.000 0.810 232 K CB 2.547 34.874 32.500 -0.287 0.000 1.143 232 K HN 0.676 nan 8.250 nan 0.000 0.427 233 I N 3.490 124.274 120.570 0.355 0.000 2.686 233 I HA 0.232 4.401 4.170 -0.001 0.000 0.295 233 I C -1.111 175.234 176.117 0.379 0.000 1.114 233 I CA -1.291 60.283 61.300 0.457 0.000 1.038 233 I CB 1.874 40.172 38.000 0.496 0.000 1.238 233 I HN 0.586 nan 8.210 nan 0.000 0.420 234 L N 7.481 128.842 121.223 0.229 0.000 2.615 234 L HA 0.050 4.390 4.340 -0.001 0.000 0.284 234 L C 0.096 177.062 176.870 0.160 0.000 1.237 234 L CA 0.968 55.864 54.840 0.093 0.000 0.905 234 L CB -0.000 41.958 42.059 -0.167 0.000 1.149 234 L HN 0.754 nan 8.230 nan 0.000 0.499 235 R N 3.699 124.179 120.500 -0.033 0.000 2.664 235 R HA 0.661 5.001 4.340 -0.001 0.000 0.286 235 R C 0.683 176.903 176.300 -0.134 0.000 0.967 235 R CA 0.127 56.072 56.100 -0.258 0.000 0.933 235 R CB 1.284 30.969 30.300 -1.025 0.000 1.146 235 R HN 0.887 nan 8.270 nan 0.000 0.468 236 G N 2.001 110.794 108.800 -0.012 0.000 2.232 236 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.226 236 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.226 236 G C 0.370 175.312 174.900 0.070 0.000 0.996 236 G CA 0.307 45.406 45.100 -0.002 0.000 0.626 236 G HN 0.585 nan 8.290 nan 0.000 0.509 237 Q N -0.093 119.783 119.800 0.127 0.000 2.135 237 Q HA 0.383 4.723 4.340 -0.001 0.000 0.231 237 Q C 0.557 176.671 176.000 0.191 0.000 0.817 237 Q CA 0.273 56.161 55.803 0.141 0.000 1.073 237 Q CB 0.723 29.544 28.738 0.138 0.000 1.176 237 Q HN 0.358 nan 8.270 nan 0.000 0.478 238 D N 0.979 121.511 120.400 0.220 0.000 2.737 238 D HA -0.274 4.366 4.640 -0.001 0.000 0.233 238 D C -0.575 175.871 176.300 0.244 0.000 1.155 238 D CA 0.537 54.668 54.000 0.218 0.000 0.667 238 D CB -0.882 40.005 40.800 0.146 0.000 1.060 238 D HN 0.483 nan 8.370 nan 0.000 0.427 239 H N -0.006 119.188 119.070 0.205 0.000 3.107 239 H HA 0.089 4.645 4.556 -0.000 0.000 0.301 239 H C 1.215 176.710 175.328 0.278 0.000 0.981 239 H CA 1.333 57.515 56.048 0.224 0.000 1.443 239 H CB 0.138 30.036 29.762 0.226 0.000 1.479 239 H HN 0.484 nan 8.280 nan 0.000 0.564 240 C N 3.162 122.426 119.300 -0.060 0.000 4.326 240 C HA -0.216 4.244 4.460 -0.001 0.000 0.284 240 C C 1.621 176.735 174.990 0.206 0.000 1.419 240 C CA 1.145 60.241 59.018 0.130 0.000 1.920 240 C CB -2.241 25.699 27.740 0.334 0.000 1.306 240 C HN 1.252 nan 8.230 nan 0.000 0.786 241 G N -0.378 108.524 108.800 0.169 0.000 2.147 241 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.244 241 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.244 241 G C 0.583 175.580 174.900 0.161 0.000 1.005 241 G CA 0.342 45.530 45.100 0.147 0.000 0.713 241 G HN 0.898 nan 8.290 nan 0.000 0.515 242 I N 0.086 120.776 120.570 0.200 0.000 2.423 242 I HA -0.054 4.115 4.170 -0.001 0.000 0.254 242 I C 1.768 177.876 176.117 -0.014 0.000 1.151 242 I CA 2.371 63.740 61.300 0.115 0.000 1.421 242 I CB -0.149 37.935 38.000 0.140 0.000 1.079 242 I HN 0.495 nan 8.210 nan 0.000 0.431 243 E N -0.500 119.736 120.200 0.060 0.000 2.481 243 E HA 0.003 4.353 4.350 -0.001 0.000 0.198 243 E C 1.848 178.456 176.600 0.014 0.000 1.027 243 E CA 0.529 56.936 56.400 0.012 0.000 0.900 243 E CB 0.249 30.033 29.700 0.141 0.000 0.993 243 E HN 0.476 nan 8.360 nan 0.000 0.482 244 S N 0.364 116.086 115.700 0.037 0.000 2.562 244 S HA -0.033 4.436 4.470 -0.001 0.000 0.221 244 S C 1.019 175.627 174.600 0.014 0.000 0.975 244 S CA 0.263 58.483 58.200 0.032 0.000 0.918 244 S CB 0.178 63.407 63.200 0.049 0.000 0.772 244 S HN 0.196 nan 8.310 nan 0.000 0.531 245 E N 0.254 120.453 120.200 -0.002 0.000 4.090 245 E HA 0.314 4.663 4.350 -0.001 0.000 0.235 245 E C -1.425 175.150 176.600 -0.041 0.000 1.187 245 E CA -0.405 55.991 56.400 -0.007 0.000 1.308 245 E CB 0.231 29.945 29.700 0.023 0.000 1.222 245 E HN 0.321 nan 8.360 nan 0.000 0.414 246 I N 1.916 122.439 120.570 -0.077 0.000 2.395 246 I HA 0.171 4.340 4.170 -0.001 0.000 0.289 246 I C -0.045 175.976 176.117 -0.161 0.000 1.023 246 I CA -0.394 60.829 61.300 -0.128 0.000 1.350 246 I CB 1.401 39.312 38.000 -0.150 0.000 1.409 246 I HN 0.131 nan 8.210 nan 0.000 0.507 247 V N 3.414 123.165 119.914 -0.273 0.000 2.925 247 V HA 1.060 5.180 4.120 -0.001 0.000 0.311 247 V C -0.518 174.964 176.094 -1.020 0.000 1.104 247 V CA -0.478 61.519 62.300 -0.505 0.000 0.954 247 V CB 1.301 32.870 31.823 -0.424 0.000 1.022 247 V HN 0.960 nan 8.190 nan 0.000 0.427 248 A N 1.928 123.904 122.820 -1.407 0.000 2.594 248 A HA 1.105 5.425 4.320 -0.001 0.000 0.307 248 A C -0.033 176.497 177.584 -1.757 0.000 1.203 248 A CA -0.328 50.537 52.037 -1.954 0.000 0.644 248 A CB 1.101 19.533 19.000 -0.945 0.000 1.349 248 A HN 2.636 nan 8.150 nan 0.000 0.510 249 G N -1.280 106.956 108.800 -0.940 0.000 2.466 249 G HA2 0.573 4.532 3.960 -0.001 0.000 0.291 249 G HA3 0.573 4.532 3.960 -0.001 0.000 0.291 249 G C -1.644 173.465 174.900 0.348 0.000 1.460 249 G CA -0.632 44.374 45.100 -0.156 0.000 0.791 249 G HN 0.604 nan 8.290 nan 0.000 0.505 250 M N 1.594 121.393 119.600 0.331 0.000 2.383 250 M HA 0.435 4.915 4.480 -0.001 0.000 0.325 250 M C -2.485 173.881 176.300 0.110 0.000 1.092 250 M CA -2.605 52.816 55.300 0.201 0.000 0.961 250 M CB 1.715 34.354 32.600 0.065 0.000 1.672 250 M HN 0.332 nan 8.290 nan 0.000 0.438 251 P HA 0.185 nan 4.420 nan 0.000 0.274 251 P C -0.502 176.787 177.300 -0.018 0.000 1.237 251 P CA -0.369 62.791 63.100 0.101 0.000 0.793 251 P CB 0.589 32.519 31.700 0.382 0.000 0.977 252 c N 2.118 120.673 118.600 -0.075 0.000 2.642 252 c HA 0.260 4.830 4.570 -0.001 0.000 0.420 252 c C 1.416 175.516 174.090 0.017 0.000 1.349 252 c CA 1.200 57.501 56.329 -0.046 0.000 1.821 252 c CB -1.374 41.098 42.510 -0.063 0.000 2.637 252 c HN 1.020 nan 8.230 nan 0.000 0.605 253 T N 0.000 114.560 114.554 0.011 0.000 3.816 253 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 253 T CA 0.000 62.119 62.100 0.032 0.000 1.349 253 T CB 0.000 68.883 68.868 0.025 0.000 0.612 253 T HN 0.000 nan 8.240 nan 0.000 0.658