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 2dc7_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 0.000 176.860 176.870 -0.017 0.000 1.165 1 L CA 0.000 54.712 54.840 -0.214 0.000 0.813 1 L CB 0.000 41.925 42.059 -0.223 0.000 0.961 2 P HA 0.107 nan 4.420 nan 0.000 0.272 2 P C 0.103 177.578 177.300 0.292 0.000 1.230 2 P CA -0.292 62.914 63.100 0.176 0.000 0.788 2 P CB 1.307 33.133 31.700 0.209 0.000 0.949 3 E N 0.002 120.307 120.200 0.175 0.000 2.204 3 E HA -0.029 4.321 4.350 0.001 0.000 0.194 3 E C -0.167 176.571 176.600 0.229 0.000 0.989 3 E CA 0.645 57.148 56.400 0.171 0.000 0.824 3 E CB 0.235 29.973 29.700 0.063 0.000 0.756 3 E HN 0.441 nan 8.360 nan 0.000 0.477 4 S N -1.225 114.513 115.700 0.062 0.000 2.595 4 S HA 0.593 5.063 4.470 0.001 0.000 0.281 4 S C -1.341 172.981 174.600 -0.464 0.000 1.117 4 S CA -0.702 57.351 58.200 -0.244 0.000 0.873 4 S CB 1.932 65.040 63.200 -0.153 0.000 1.108 4 S HN 0.245 nan 8.310 nan 0.000 0.477 5 F N 1.877 121.204 119.950 -1.038 0.000 2.639 5 F HA 0.430 4.957 4.527 0.000 0.000 0.326 5 F C -2.095 173.357 175.800 -0.580 0.000 1.150 5 F CA -0.432 57.015 58.000 -0.922 0.000 1.057 5 F CB 1.425 39.445 39.000 -1.633 0.000 1.300 5 F HN 0.523 nan 8.300 nan 0.000 0.486 6 D N 4.628 124.532 120.400 -0.827 0.000 2.469 6 D HA 0.459 5.099 4.640 0.001 0.000 0.251 6 D C 0.612 176.552 176.300 -0.600 0.000 1.173 6 D CA 0.220 53.934 54.000 -0.475 0.000 0.882 6 D CB 2.022 42.637 40.800 -0.309 0.000 1.129 6 D HN 0.721 nan 8.370 nan 0.000 0.549 7 A N 4.463 127.128 122.820 -0.257 0.000 2.032 7 A HA -0.220 4.101 4.320 0.001 0.000 0.221 7 A C 2.015 179.645 177.584 0.078 0.000 1.165 7 A CA 1.280 53.362 52.037 0.076 0.000 0.645 7 A CB -0.193 19.105 19.000 0.497 0.000 0.807 7 A HN 0.638 nan 8.150 nan 0.000 0.453 8 R N -0.491 120.002 120.500 -0.013 0.000 2.096 8 R HA -0.133 4.207 4.340 0.001 0.000 0.235 8 R C 1.987 178.245 176.300 -0.070 0.000 1.127 8 R CA 1.690 57.787 56.100 -0.006 0.000 0.968 8 R CB -0.256 30.015 30.300 -0.048 0.000 0.861 8 R HN 0.713 nan 8.270 nan 0.000 0.440 9 E N -0.014 120.074 120.200 -0.186 0.000 2.170 9 E HA -0.085 4.265 4.350 0.001 0.000 0.191 9 E C 2.021 178.450 176.600 -0.285 0.000 0.981 9 E CA 0.404 56.676 56.400 -0.214 0.000 0.830 9 E CB 0.194 29.744 29.700 -0.249 0.000 0.775 9 E HN 0.283 nan 8.360 nan 0.000 0.470 10 Q N -0.492 119.033 119.800 -0.458 0.000 2.245 10 Q HA -0.074 4.266 4.340 0.001 0.000 0.201 10 Q C 0.365 175.993 176.000 -0.620 0.000 0.955 10 Q CA 0.732 56.127 55.803 -0.680 0.000 0.870 10 Q CB 0.337 28.371 28.738 -1.173 0.000 0.945 10 Q HN 0.368 nan 8.270 nan 0.000 0.461 11 W N 1.101 122.329 121.300 -0.120 0.000 2.148 11 W HA 0.278 4.938 4.660 0.000 0.000 0.288 11 W C -2.053 174.432 176.519 -0.057 0.000 0.920 11 W CA -2.069 55.234 57.345 -0.069 0.000 1.904 11 W CB 0.872 30.307 29.460 -0.042 0.000 2.083 11 W HN 0.072 nan 8.180 nan 0.000 0.398 12 P HA -0.174 nan 4.420 nan 0.000 0.219 12 P C 0.838 178.176 177.300 0.064 0.000 1.146 12 P CA 1.819 64.945 63.100 0.045 0.000 0.808 12 P CB 0.378 32.079 31.700 0.000 0.000 0.779 13 N N -2.088 116.665 118.700 0.089 0.000 2.449 13 N HA 0.017 4.758 4.740 0.001 0.000 0.191 13 N C -0.530 175.018 175.510 0.063 0.000 1.161 13 N CA 0.261 53.353 53.050 0.069 0.000 0.863 13 N CB -0.219 38.309 38.487 0.068 0.000 0.980 13 N HN 0.103 nan 8.380 nan 0.000 0.458 14 c N 1.686 120.334 118.600 0.081 0.000 2.787 14 c HA 0.274 4.844 4.570 0.001 0.000 0.265 14 c C -1.158 172.962 174.090 0.049 0.000 1.190 14 c CA -1.421 54.936 56.329 0.046 0.000 1.616 14 c CB 0.557 43.080 42.510 0.023 0.000 1.732 14 c HN 0.315 nan 8.230 nan 0.000 0.433 15 P HA -0.148 nan 4.420 nan 0.000 0.221 15 P C 1.518 178.843 177.300 0.041 0.000 1.145 15 P CA 1.700 64.825 63.100 0.042 0.000 0.795 15 P CB -0.116 31.604 31.700 0.033 0.000 0.775 16 T N -2.449 112.115 114.554 0.017 0.000 2.881 16 T HA -0.100 4.251 4.350 0.001 0.000 0.270 16 T C 1.913 176.634 174.700 0.035 0.000 1.068 16 T CA 0.620 62.722 62.100 0.003 0.000 1.131 16 T CB -1.034 67.806 68.868 -0.046 0.000 0.871 16 T HN -0.005 nan 8.240 nan 0.000 0.479 17 I N 1.270 121.875 120.570 0.058 0.000 2.454 17 I HA -0.107 4.063 4.170 0.001 0.000 0.254 17 I C 2.289 178.513 176.117 0.178 0.000 1.156 17 I CA 1.397 62.762 61.300 0.108 0.000 1.433 17 I CB -0.555 37.523 38.000 0.130 0.000 1.082 17 I HN 0.406 nan 8.210 nan 0.000 0.432 18 K N 0.517 121.015 120.400 0.163 0.000 2.400 18 K HA 0.077 4.397 4.320 0.001 0.000 0.194 18 K C 0.399 177.171 176.600 0.287 0.000 1.033 18 K CA 0.019 56.449 56.287 0.238 0.000 1.021 18 K CB 0.173 32.755 32.500 0.136 0.000 0.808 18 K HN 0.408 nan 8.250 nan 0.000 0.505 19 E N 1.192 121.486 120.200 0.157 0.000 2.366 19 E HA 0.147 4.498 4.350 0.001 0.000 0.266 19 E C -0.348 176.255 176.600 0.005 0.000 1.051 19 E CA -0.016 56.436 56.400 0.086 0.000 0.884 19 E CB 1.017 30.738 29.700 0.035 0.000 1.006 19 E HN -0.047 nan 8.360 nan 0.000 0.417 20 I N 2.646 123.198 120.570 -0.029 0.000 2.447 20 I HA 0.270 4.441 4.170 0.001 0.000 0.287 20 I C 0.286 176.378 176.117 -0.041 0.000 1.023 20 I CA -0.438 60.787 61.300 -0.124 0.000 1.083 20 I CB 1.426 39.325 38.000 -0.169 0.000 1.245 20 I HN 0.435 nan 8.210 nan 0.000 0.434 21 R N 2.931 123.405 120.500 -0.044 0.000 2.719 21 R HA 0.550 4.891 4.340 0.001 0.000 0.233 21 R C -0.828 175.416 176.300 -0.093 0.000 1.257 21 R CA -0.905 55.195 56.100 -0.000 0.000 1.109 21 R CB 1.169 31.553 30.300 0.140 0.000 1.447 21 R HN 0.402 nan 8.270 nan 0.000 0.537 22 D N 0.667 120.988 120.400 -0.130 0.000 2.542 22 D HA 0.027 4.667 4.640 0.001 0.000 0.252 22 D C 0.269 176.307 176.300 -0.437 0.000 1.222 22 D CA -0.333 53.560 54.000 -0.178 0.000 0.895 22 D CB 1.533 42.356 40.800 0.038 0.000 1.207 22 D HN 0.579 nan 8.370 nan 0.000 0.558 23 Q N 2.751 122.090 119.800 -0.768 0.000 2.436 23 Q HA 0.173 4.513 4.340 0.001 0.000 0.209 23 Q C 1.047 177.018 176.000 -0.049 0.000 0.965 23 Q CA 0.555 55.771 55.803 -0.978 0.000 0.910 23 Q CB 0.017 28.215 28.738 -0.899 0.000 0.980 23 Q HN 0.547 nan 8.270 nan 0.000 0.491 24 G N 1.094 109.944 108.800 0.083 0.000 2.645 24 G HA2 -0.280 3.681 3.960 0.001 0.000 0.246 24 G HA3 -0.280 3.681 3.960 0.001 0.000 0.246 24 G C -0.441 174.449 174.900 -0.017 0.000 1.322 24 G CA -0.118 45.019 45.100 0.062 0.000 0.898 24 G HN 0.326 nan 8.290 nan 0.000 0.573 25 S N 0.045 115.683 115.700 -0.103 0.000 4.183 25 S HA 0.454 4.924 4.470 0.001 0.000 0.195 25 S C 0.052 174.617 174.600 -0.057 0.000 1.421 25 S CA 0.526 58.650 58.200 -0.127 0.000 0.920 25 S CB -0.544 62.559 63.200 -0.161 0.000 1.525 25 S HN 1.574 nan 8.310 nan 0.000 0.447 26 c N 0.842 119.441 118.600 -0.002 0.000 3.113 26 c HA 0.645 5.215 4.570 0.001 0.000 0.376 26 c C 0.774 174.909 174.090 0.074 0.000 1.077 26 c CA -0.713 55.641 56.329 0.041 0.000 1.253 26 c CB 0.499 43.058 42.510 0.081 0.000 1.637 26 c HN 0.641 nan 8.230 nan 0.000 0.535 27 G N 3.642 112.496 108.800 0.091 0.000 3.401 27 G HA2 0.320 4.280 3.960 0.001 0.000 0.251 27 G HA3 0.320 4.280 3.960 0.001 0.000 0.251 27 G C 0.790 175.809 174.900 0.199 0.000 0.960 27 G CA 0.496 45.676 45.100 0.133 0.000 1.900 27 G HN 1.416 nan 8.290 nan 0.000 0.645 28 S N -1.092 114.676 115.700 0.112 0.000 2.583 28 S HA -0.033 4.437 4.470 0.001 0.000 0.239 28 S C 2.103 176.594 174.600 -0.182 0.000 0.966 28 S CA 0.132 58.289 58.200 -0.071 0.000 0.973 28 S CB -0.829 62.398 63.200 0.044 0.000 0.794 28 S HN 0.737 nan 8.310 nan 0.000 0.463 29 C N 1.066 120.354 119.300 -0.020 0.000 2.411 29 C HA -0.058 4.403 4.460 0.001 0.000 0.279 29 C C 2.676 177.613 174.990 -0.089 0.000 1.288 29 C CA 0.450 59.426 59.018 -0.071 0.000 1.764 29 C CB -2.009 25.659 27.740 -0.121 0.000 1.974 29 C HN 0.883 nan 8.230 nan 0.000 0.498 30 W N 2.494 123.782 121.300 -0.020 0.000 2.338 30 W HA -0.038 4.621 4.660 -0.001 0.000 0.304 30 W C 2.198 178.703 176.519 -0.023 0.000 1.212 30 W CA 1.547 58.875 57.345 -0.029 0.000 1.264 30 W CB -1.540 27.887 29.460 -0.055 0.000 1.142 30 W HN 0.477 nan 8.180 nan 0.000 0.512 31 A N 0.538 122.699 122.820 -1.099 0.000 1.897 31 A HA -0.022 4.298 4.320 0.001 0.000 0.215 31 A C 1.892 179.099 177.584 -0.628 0.000 1.181 31 A CA 1.203 52.575 52.037 -1.109 0.000 0.620 31 A CB -1.298 16.728 19.000 -1.622 0.000 0.821 31 A HN 0.187 nan 8.150 nan 0.000 0.443 32 F N 0.506 120.136 119.950 -0.535 0.000 2.113 32 F HA -0.009 4.519 4.527 0.001 0.000 0.297 32 F C 2.677 178.293 175.800 -0.307 0.000 1.103 32 F CA 1.314 59.072 58.000 -0.404 0.000 1.248 32 F CB -0.872 37.908 39.000 -0.366 0.000 0.999 32 F HN 0.278 nan 8.300 nan 0.000 0.475 33 G N -0.602 108.158 108.800 -0.066 0.000 2.442 33 G HA2 -0.224 3.736 3.960 0.001 0.000 0.219 33 G HA3 -0.224 3.736 3.960 0.001 0.000 0.219 33 G C 1.835 176.702 174.900 -0.056 0.000 1.141 33 G CA 0.952 46.026 45.100 -0.044 0.000 0.763 33 G HN 0.481 nan 8.290 nan 0.000 0.554 34 A N 0.636 123.364 122.820 -0.152 0.000 1.841 34 A HA 0.068 4.388 4.320 0.001 0.000 0.214 34 A C 2.726 179.899 177.584 -0.687 0.000 1.195 34 A CA 2.623 54.407 52.037 -0.422 0.000 0.611 34 A CB -1.018 17.685 19.000 -0.495 0.000 0.835 34 A HN 0.897 nan 8.150 nan 0.000 0.443 35 V N -1.595 117.952 119.914 -0.611 0.000 2.490 35 V HA -0.243 3.878 4.120 0.001 0.000 0.250 35 V C 1.863 177.663 176.094 -0.489 0.000 1.061 35 V CA 2.447 64.375 62.300 -0.621 0.000 1.064 35 V CB -1.131 30.332 31.823 -0.601 0.000 0.670 35 V HN 0.610 nan 8.190 nan 0.000 0.461 36 E N 1.504 121.488 120.200 -0.361 0.000 2.028 36 E HA -0.049 4.302 4.350 0.001 0.000 0.191 36 E C 2.423 178.906 176.600 -0.194 0.000 0.988 36 E CA 1.429 57.692 56.400 -0.228 0.000 0.799 36 E CB -0.473 29.148 29.700 -0.131 0.000 0.755 36 E HN 0.688 nan 8.360 nan 0.000 0.447 37 A N 0.897 123.623 122.820 -0.156 0.000 1.969 37 A HA -0.134 4.186 4.320 0.001 0.000 0.218 37 A C 2.147 179.625 177.584 -0.177 0.000 1.169 37 A CA 0.939 52.955 52.037 -0.036 0.000 0.635 37 A CB -0.519 18.625 19.000 0.239 0.000 0.810 37 A HN 0.140 nan 8.150 nan 0.000 0.445 38 I N -0.363 119.878 120.570 -0.548 0.000 2.252 38 I HA -0.198 3.972 4.170 0.001 0.000 0.245 38 I C 2.619 178.434 176.117 -0.502 0.000 1.102 38 I CA 1.274 62.074 61.300 -0.835 0.000 1.385 38 I CB -0.231 36.896 38.000 -1.455 0.000 1.064 38 I HN 0.213 nan 8.210 nan 0.000 0.414 39 S N 0.598 116.057 115.700 -0.402 0.000 2.370 39 S HA -0.198 4.273 4.470 0.001 0.000 0.226 39 S C 1.580 176.071 174.600 -0.181 0.000 1.033 39 S CA 1.544 59.579 58.200 -0.276 0.000 1.011 39 S CB -0.358 62.698 63.200 -0.239 0.000 0.852 39 S HN 0.438 nan 8.310 nan 0.000 0.457 40 D N 1.196 121.505 120.400 -0.153 0.000 2.097 40 D HA -0.068 4.573 4.640 0.001 0.000 0.195 40 D C 2.139 178.355 176.300 -0.140 0.000 0.989 40 D CA 1.024 54.951 54.000 -0.121 0.000 0.827 40 D CB -0.289 40.462 40.800 -0.082 0.000 0.966 40 D HN 0.327 nan 8.370 nan 0.000 0.456 41 R N -0.101 120.351 120.500 -0.079 0.000 2.115 41 R HA -0.065 4.275 4.340 0.001 0.000 0.230 41 R C 2.105 178.483 176.300 0.130 0.000 1.111 41 R CA 0.490 56.627 56.100 0.063 0.000 0.976 41 R CB -0.166 30.233 30.300 0.165 0.000 0.870 41 R HN 0.168 nan 8.270 nan 0.000 0.445 42 I N 0.447 121.045 120.570 0.045 0.000 2.226 42 I HA -0.290 3.880 4.170 0.001 0.000 0.245 42 I C 2.597 178.740 176.117 0.044 0.000 1.100 42 I CA 0.710 62.067 61.300 0.095 0.000 1.374 42 I CB -1.034 36.977 38.000 0.019 0.000 1.057 42 I HN 0.240 nan 8.210 nan 0.000 0.413 43 c N 0.522 119.101 118.600 -0.035 0.000 2.453 43 c HA -0.094 4.477 4.570 0.001 0.000 0.277 43 c C 2.820 176.846 174.090 -0.106 0.000 1.262 43 c CA 0.333 56.629 56.329 -0.055 0.000 1.718 43 c CB -0.872 41.595 42.510 -0.072 0.000 2.031 43 c HN 0.390 nan 8.230 nan 0.000 0.480 44 I N 0.409 120.836 120.570 -0.240 0.000 2.226 44 I HA -0.078 4.093 4.170 0.001 0.000 0.245 44 I C 1.007 176.869 176.117 -0.424 0.000 1.100 44 I CA 1.664 62.663 61.300 -0.503 0.000 1.374 44 I CB -1.724 35.701 38.000 -0.958 0.000 1.057 44 I HN 0.462 nan 8.210 nan 0.000 0.413 45 H N 0.014 119.055 119.070 -0.048 0.000 2.423 45 H HA 0.335 4.891 4.556 0.001 0.000 0.227 45 H C 0.381 175.742 175.328 0.054 0.000 1.596 45 H CA 0.200 56.267 56.048 0.030 0.000 1.207 45 H CB 0.037 29.838 29.762 0.066 0.000 1.595 45 H HN 0.196 nan 8.280 nan 0.000 0.534 46 S N -0.624 115.133 115.700 0.095 0.000 2.906 46 S HA 0.079 4.550 4.470 0.001 0.000 0.195 46 S C -0.449 174.188 174.600 0.061 0.000 0.778 46 S CA -0.814 57.441 58.200 0.092 0.000 0.980 46 S CB -0.914 62.350 63.200 0.107 0.000 1.469 46 S HN 0.256 nan 8.310 nan 0.000 0.550 51 N N 1.380 120.087 118.700 0.012 0.000 2.417 51 N HA 0.790 5.530 4.740 0.001 0.000 0.274 51 N C -1.266 174.219 175.510 -0.042 0.000 0.987 51 N CA -0.297 52.743 53.050 -0.016 0.000 0.912 51 N CB 1.924 40.410 38.487 -0.003 0.000 1.177 51 N HN 1.187 nan 8.380 nan 0.000 0.490 52 V N 2.630 122.483 119.914 -0.102 0.000 2.733 52 V HA 0.434 4.554 4.120 0.001 0.000 0.306 52 V C -1.237 174.747 176.094 -0.183 0.000 1.084 52 V CA -0.702 61.500 62.300 -0.163 0.000 0.905 52 V CB 1.943 33.560 31.823 -0.343 0.000 1.010 52 V HN 0.614 nan 8.190 nan 0.000 0.424 53 E N 4.725 124.833 120.200 -0.154 0.000 1.941 53 E HA 0.255 4.606 4.350 0.001 0.000 0.275 53 E C -0.357 176.112 176.600 -0.219 0.000 1.113 53 E CA 0.003 56.306 56.400 -0.163 0.000 0.878 53 E CB 1.305 30.936 29.700 -0.115 0.000 1.070 53 E HN 0.576 nan 8.360 nan 0.000 0.399 54 V N 2.716 122.462 119.914 -0.280 0.000 2.585 54 V HA -0.061 4.059 4.120 0.001 0.000 0.296 54 V C 1.046 176.956 176.094 -0.307 0.000 1.035 54 V CA 0.017 62.126 62.300 -0.318 0.000 1.084 54 V CB 1.182 32.758 31.823 -0.411 0.000 0.953 54 V HN 0.523 nan 8.190 nan 0.000 0.483 55 S N 4.257 119.807 115.700 -0.251 0.000 2.466 55 S HA 0.266 4.737 4.470 0.001 0.000 0.286 55 S C 1.294 175.710 174.600 -0.307 0.000 1.221 55 S CA -0.119 57.946 58.200 -0.225 0.000 1.091 55 S CB 0.680 63.803 63.200 -0.129 0.000 0.956 55 S HN 0.966 nan 8.310 nan 0.000 0.501 56 A N 4.561 127.114 122.820 -0.445 0.000 1.969 56 A HA -0.016 4.304 4.320 0.001 0.000 0.218 56 A C 1.954 179.347 177.584 -0.319 0.000 1.169 56 A CA 1.591 53.209 52.037 -0.699 0.000 0.635 56 A CB -0.676 17.422 19.000 -1.505 0.000 0.810 56 A HN 0.852 nan 8.150 nan 0.000 0.445 57 E N 0.405 120.570 120.200 -0.058 0.000 2.058 57 E HA -0.224 4.126 4.350 0.001 0.000 0.194 57 E C 1.639 178.226 176.600 -0.023 0.000 0.997 57 E CA 1.650 58.076 56.400 0.044 0.000 0.801 57 E CB -0.260 29.477 29.700 0.062 0.000 0.746 57 E HN 0.518 nan 8.360 nan 0.000 0.450 58 D N -0.934 119.453 120.400 -0.022 0.000 2.097 58 D HA -0.178 4.463 4.640 0.001 0.000 0.195 58 D C 1.872 178.155 176.300 -0.029 0.000 0.989 58 D CA 1.415 55.449 54.000 0.056 0.000 0.827 58 D CB -0.166 40.699 40.800 0.108 0.000 0.966 58 D HN 0.219 nan 8.370 nan 0.000 0.456 59 M N 0.018 119.534 119.600 -0.140 0.000 2.067 59 M HA -0.062 4.418 4.480 0.001 0.000 0.260 59 M C 2.043 178.180 176.300 -0.271 0.000 1.069 59 M CA 1.321 56.457 55.300 -0.274 0.000 1.117 59 M CB -0.695 31.698 32.600 -0.346 0.000 1.334 59 M HN 0.151 nan 8.290 nan 0.000 0.407 60 L N -0.577 120.479 121.223 -0.278 0.000 2.012 60 L HA -0.241 4.100 4.340 0.001 0.000 0.210 60 L C 2.162 179.051 176.870 0.033 0.000 1.073 60 L CA 2.430 57.183 54.840 -0.146 0.000 0.748 60 L CB -0.787 41.217 42.059 -0.092 0.000 0.891 60 L HN 0.655 nan 8.230 nan 0.000 0.431 61 T N -5.122 109.420 114.554 -0.020 0.000 3.009 61 T HA -0.084 4.267 4.350 0.001 0.000 0.258 61 T C 1.688 176.374 174.700 -0.024 0.000 1.063 61 T CA 0.737 62.834 62.100 -0.005 0.000 1.139 61 T CB -0.612 68.252 68.868 -0.007 0.000 0.890 61 T HN 0.424 nan 8.240 nan 0.000 0.471 62 c N 0.571 119.127 118.600 -0.072 0.000 2.780 62 c HA 0.386 4.956 4.570 0.001 0.000 0.267 62 c C 2.964 176.922 174.090 -0.220 0.000 1.266 62 c CA -0.685 55.617 56.329 -0.045 0.000 1.709 62 c CB -1.539 41.071 42.510 0.167 0.000 1.975 62 c HN 0.797 nan 8.230 nan 0.000 0.582 63 c N 1.063 119.299 118.600 -0.608 0.000 2.429 63 c HA 0.362 4.932 4.570 0.001 0.000 0.277 63 c C 1.822 175.838 174.090 -0.124 0.000 1.262 63 c CA 1.772 57.691 56.329 -0.685 0.000 1.733 63 c CB -1.510 40.633 42.510 -0.611 0.000 2.010 63 c HN 0.801 nan 8.230 nan 0.000 0.483 64 G N -0.833 107.918 108.800 -0.081 0.000 2.584 64 G HA2 -0.001 3.960 3.960 0.001 0.000 0.229 64 G HA3 -0.001 3.960 3.960 0.001 0.000 0.229 64 G C 0.780 175.654 174.900 -0.043 0.000 1.320 64 G CA 0.068 45.152 45.100 -0.026 0.000 0.891 64 G HN 1.186 nan 8.290 nan 0.000 0.573 65 G N -0.536 108.261 108.800 -0.006 0.000 2.475 65 G HA2 -0.146 3.814 3.960 0.001 0.000 0.220 65 G HA3 -0.146 3.814 3.960 0.001 0.000 0.220 65 G C 1.415 176.346 174.900 0.052 0.000 1.125 65 G CA 1.748 46.853 45.100 0.009 0.000 0.755 65 G HN 0.877 nan 8.290 nan 0.000 0.565 66 E N -0.168 120.071 120.200 0.064 0.000 2.209 66 E HA -0.126 4.224 4.350 0.001 0.000 0.196 66 E C 1.698 178.377 176.600 0.132 0.000 0.993 66 E CA 0.914 57.378 56.400 0.106 0.000 0.819 66 E CB -0.250 29.532 29.700 0.137 0.000 0.745 66 E HN 0.437 nan 8.360 nan 0.000 0.477 67 c N -0.698 117.890 118.600 -0.020 0.000 3.038 67 c HA 0.489 5.059 4.570 0.001 0.000 0.279 67 c C 1.218 174.863 174.090 -0.743 0.000 1.276 67 c CA 0.129 56.300 56.329 -0.262 0.000 1.697 67 c CB -0.343 41.879 42.510 -0.480 0.000 2.032 67 c HN 0.634 nan 8.230 nan 0.000 0.636 68 G N 1.223 109.732 108.800 -0.485 0.000 2.541 68 G HA2 -0.101 3.860 3.960 0.001 0.000 0.208 68 G HA3 -0.101 3.860 3.960 0.001 0.000 0.208 68 G C -0.920 173.691 174.900 -0.481 0.000 1.191 68 G CA 0.346 44.937 45.100 -0.848 0.000 1.217 68 G HN 0.163 nan 8.290 nan 0.000 0.566 69 D N 0.939 121.034 120.400 -0.507 0.000 2.945 69 D HA 0.554 5.194 4.640 0.001 0.000 0.369 69 D C 1.310 177.558 176.300 -0.087 0.000 1.294 69 D CA 1.641 55.505 54.000 -0.226 0.000 0.778 69 D CB -0.097 40.604 40.800 -0.165 0.000 1.188 69 D HN 1.671 nan 8.370 nan 0.000 0.479 70 G N 0.506 109.316 108.800 0.016 0.000 2.685 70 G HA2 -0.437 3.523 3.960 0.001 0.000 0.329 70 G HA3 -0.437 3.523 3.960 0.001 0.000 0.329 70 G C 1.528 176.638 174.900 0.351 0.000 1.271 70 G CA 0.581 45.853 45.100 0.286 0.000 1.003 70 G HN 0.491 nan 8.290 nan 0.000 0.549 71 c N 0.981 119.695 118.600 0.190 0.000 2.485 71 c HA 0.143 4.713 4.570 0.001 0.000 0.283 71 c C 2.300 176.457 174.090 0.111 0.000 1.478 71 c CA 1.050 57.471 56.329 0.153 0.000 1.741 71 c CB -1.656 40.901 42.510 0.078 0.000 1.675 71 c HN 0.573 nan 8.230 nan 0.000 0.573 72 N N 0.352 119.097 118.700 0.074 0.000 2.280 72 N HA 0.335 5.075 4.740 0.001 0.000 0.192 72 N C 0.572 176.071 175.510 -0.019 0.000 1.109 72 N CA 0.971 54.028 53.050 0.011 0.000 0.855 72 N CB 0.300 38.770 38.487 -0.029 0.000 0.974 72 N HN 0.566 nan 8.380 nan 0.000 0.482 73 G N -2.144 106.680 108.800 0.040 0.000 2.570 73 G HA2 0.356 4.316 3.960 0.001 0.000 0.686 73 G HA3 0.356 4.316 3.960 0.001 0.000 0.686 73 G C -0.357 174.204 174.900 -0.565 0.000 1.257 73 G CA -0.669 44.398 45.100 -0.054 0.000 0.846 73 G HN 0.436 nan 8.290 nan 0.000 0.627 74 G N -1.414 106.840 108.800 -0.910 0.000 2.706 74 G HA2 0.805 4.765 3.960 0.001 0.000 0.307 74 G HA3 0.805 4.765 3.960 0.001 0.000 0.307 74 G C -1.406 172.839 174.900 -1.093 0.000 1.307 74 G CA -0.672 43.417 45.100 -1.685 0.000 0.790 74 G HN 1.091 nan 8.290 nan 0.000 0.503 75 F N 0.513 120.186 119.950 -0.463 0.000 2.375 75 F HA 0.411 4.938 4.527 0.000 0.000 0.361 75 F C -1.623 174.204 175.800 0.046 0.000 1.117 75 F CA -1.857 56.060 58.000 -0.138 0.000 1.037 75 F CB 2.521 41.447 39.000 -0.122 0.000 1.192 75 F HN 0.180 nan 8.300 nan 0.000 0.452 76 P HA -0.257 nan 4.420 nan 0.000 0.215 76 P C 1.763 179.322 177.300 0.431 0.000 1.163 76 P CA 2.334 65.661 63.100 0.378 0.000 0.894 76 P CB 0.094 31.957 31.700 0.271 0.000 0.791 77 S N -1.190 114.680 115.700 0.284 0.000 2.400 77 S HA -0.126 4.344 4.470 0.001 0.000 0.232 77 S C 2.297 177.080 174.600 0.305 0.000 1.025 77 S CA 1.486 59.829 58.200 0.239 0.000 0.993 77 S CB -1.954 61.311 63.200 0.109 0.000 0.808 77 S HN 0.238 nan 8.310 nan 0.000 0.478 78 G N 1.310 110.285 108.800 0.290 0.000 2.422 78 G HA2 0.132 4.092 3.960 0.001 0.000 0.218 78 G HA3 0.132 4.092 3.960 0.001 0.000 0.218 78 G C 1.627 176.725 174.900 0.331 0.000 1.140 78 G CA 0.694 45.955 45.100 0.269 0.000 0.775 78 G HN 0.772 nan 8.290 nan 0.000 0.545 79 A N 0.294 123.349 122.820 0.392 0.000 1.898 79 A HA -0.003 4.317 4.320 0.001 0.000 0.216 79 A C 2.139 179.909 177.584 0.311 0.000 1.181 79 A CA 1.397 53.662 52.037 0.379 0.000 0.620 79 A CB -0.639 18.583 19.000 0.370 0.000 0.819 79 A HN 0.468 nan 8.150 nan 0.000 0.442 80 W N 0.451 121.893 121.300 0.236 0.000 2.425 80 W HA -0.058 4.601 4.660 -0.000 0.000 0.277 80 W C 2.006 178.711 176.519 0.309 0.000 1.231 80 W CA 1.021 58.529 57.345 0.272 0.000 1.248 80 W CB -0.443 29.113 29.460 0.159 0.000 1.117 80 W HN 0.308 nan 8.180 nan 0.000 0.568 81 N N -0.204 118.759 118.700 0.439 0.000 2.120 81 N HA -0.196 4.544 4.740 0.001 0.000 0.188 81 N C 1.552 177.243 175.510 0.302 0.000 1.024 81 N CA 1.356 54.592 53.050 0.309 0.000 0.852 81 N CB -1.147 37.490 38.487 0.249 0.000 1.003 81 N HN 0.149 nan 8.380 nan 0.000 0.424 82 F N -0.164 119.908 119.950 0.203 0.000 2.126 82 F HA -0.202 4.326 4.527 0.002 0.000 0.299 82 F C 2.187 178.093 175.800 0.178 0.000 1.096 82 F CA 1.217 59.317 58.000 0.166 0.000 1.255 82 F CB -0.194 38.899 39.000 0.155 0.000 0.997 82 F HN 0.133 nan 8.300 nan 0.000 0.479 83 W N 1.712 123.037 121.300 0.042 0.000 2.342 83 W HA -0.207 4.454 4.660 0.001 0.000 0.297 83 W C 2.657 179.131 176.519 -0.075 0.000 1.213 83 W CA 2.846 60.125 57.345 -0.109 0.000 1.251 83 W CB -1.023 28.375 29.460 -0.103 0.000 1.136 83 W HN 0.165 nan 8.180 nan 0.000 0.526 84 T N -2.305 112.239 114.554 -0.018 0.000 3.014 84 T HA -0.004 4.347 4.350 0.001 0.000 0.263 84 T C 1.719 176.434 174.700 0.026 0.000 1.078 84 T CA 1.287 63.320 62.100 -0.112 0.000 1.135 84 T CB -0.080 68.755 68.868 -0.055 0.000 0.895 84 T HN -0.074 nan 8.240 nan 0.000 0.480 85 K N 0.724 121.128 120.400 0.007 0.000 2.078 85 K HA 0.273 4.594 4.320 0.001 0.000 0.203 85 K C 2.199 178.811 176.600 0.020 0.000 1.043 85 K CA 0.789 57.085 56.287 0.015 0.000 0.960 85 K CB 0.192 32.702 32.500 0.016 0.000 0.761 85 K HN 0.095 nan 8.250 nan 0.000 0.448 86 K N -0.623 119.590 120.400 -0.311 0.000 2.367 86 K HA 0.281 4.601 4.320 0.001 0.000 0.195 86 K C 0.405 176.562 176.600 -0.739 0.000 1.060 86 K CA 0.639 56.665 56.287 -0.434 0.000 1.022 86 K CB 0.860 32.836 32.500 -0.873 0.000 0.894 86 K HN 0.314 nan 8.250 nan 0.000 0.540 87 G N 1.549 109.812 108.800 -0.894 0.000 2.829 87 G HA2 -0.239 3.721 3.960 0.001 0.000 0.628 87 G HA3 -0.239 3.721 3.960 0.001 0.000 0.628 87 G C -0.935 173.654 174.900 -0.518 0.000 1.412 87 G CA -0.721 43.709 45.100 -1.117 0.000 0.864 87 G HN 0.110 nan 8.290 nan 0.000 0.544 88 L N -0.186 120.896 121.223 -0.234 0.000 2.408 88 L HA 0.678 5.018 4.340 0.001 0.000 0.268 88 L C 0.949 177.770 176.870 -0.081 0.000 0.986 88 L CA -1.251 53.542 54.840 -0.078 0.000 0.820 88 L CB 2.006 44.045 42.059 -0.033 0.000 1.303 88 L HN 1.017 nan 8.230 nan 0.000 0.411 89 V N -0.492 119.349 119.914 -0.122 0.000 3.295 89 V HA 0.642 4.763 4.120 0.001 0.000 0.308 89 V C 0.561 176.612 176.094 -0.072 0.000 1.068 89 V CA -0.498 61.747 62.300 -0.092 0.000 1.062 89 V CB 1.500 33.198 31.823 -0.209 0.000 1.162 89 V HN 0.877 nan 8.190 nan 0.000 0.456 90 S N -0.002 115.658 115.700 -0.067 0.000 2.632 90 S HA 0.805 5.275 4.470 0.001 0.000 0.267 90 S C 0.182 174.667 174.600 -0.190 0.000 1.276 90 S CA 0.057 58.170 58.200 -0.144 0.000 0.998 90 S CB 0.881 64.022 63.200 -0.097 0.000 0.953 90 S HN 2.416 nan 8.310 nan 0.000 0.547 91 G N -0.198 108.494 108.800 -0.181 0.000 2.174 91 G HA2 0.521 4.482 3.960 0.001 0.000 0.312 91 G HA3 0.521 4.482 3.960 0.001 0.000 0.312 91 G C -0.248 174.578 174.900 -0.124 0.000 1.663 91 G CA -0.357 44.648 45.100 -0.158 0.000 0.920 91 G HN 0.993 nan 8.290 nan 0.000 0.664 92 G N 0.191 108.938 108.800 -0.088 0.000 2.574 92 G HA2 0.650 4.611 3.960 0.001 0.000 0.248 92 G HA3 0.650 4.611 3.960 0.001 0.000 0.248 92 G C 0.554 175.459 174.900 0.009 0.000 1.422 92 G CA -1.041 44.031 45.100 -0.047 0.000 1.051 92 G HN 0.764 nan 8.290 nan 0.000 0.560 93 L N -0.714 120.536 121.223 0.044 0.000 2.476 93 L HA 0.145 4.486 4.340 0.001 0.000 0.264 93 L C 0.414 177.380 176.870 0.160 0.000 1.224 93 L CA -0.638 54.277 54.840 0.125 0.000 0.821 93 L CB 0.344 42.474 42.059 0.117 0.000 1.101 93 L HN 0.534 nan 8.230 nan 0.000 0.488 94 Y N 2.676 123.058 120.300 0.137 0.000 2.717 94 Y HA -0.179 4.372 4.550 0.002 0.000 0.330 94 Y C 1.247 177.163 175.900 0.027 0.000 1.217 94 Y CA 0.676 58.829 58.100 0.088 0.000 1.506 94 Y CB 0.011 38.541 38.460 0.116 0.000 1.268 94 Y HN 0.633 nan 8.280 nan 0.000 0.561 95 N N 1.823 120.128 118.700 -0.659 0.000 2.753 95 N HA -0.282 4.458 4.740 0.001 0.000 0.251 95 N C 1.032 176.468 175.510 -0.123 0.000 1.097 95 N CA 1.234 53.985 53.050 -0.499 0.000 0.786 95 N CB -1.189 37.055 38.487 -0.404 0.000 1.137 95 N HN 0.766 nan 8.380 nan 0.000 0.566 96 S N -1.459 114.186 115.700 -0.091 0.000 2.446 96 S HA -0.028 4.442 4.470 0.001 0.000 0.225 96 S C 0.734 175.411 174.600 0.128 0.000 1.016 96 S CA 1.365 59.592 58.200 0.045 0.000 0.943 96 S CB -0.086 63.131 63.200 0.029 0.000 0.786 96 S HN 0.527 nan 8.310 nan 0.000 0.508 97 H N -0.675 118.362 119.070 -0.055 0.000 2.958 97 H HA -0.096 4.460 4.556 0.001 0.000 0.274 97 H C -0.646 174.668 175.328 -0.023 0.000 1.184 97 H CA 0.665 56.689 56.048 -0.040 0.000 1.143 97 H CB -2.343 27.404 29.762 -0.024 0.000 1.297 97 H HN 0.336 nan 8.280 nan 0.000 0.356 98 V N 0.379 120.306 119.914 0.023 0.000 2.407 98 V HA 0.604 4.724 4.120 0.001 0.000 0.278 98 V C 1.265 177.300 176.094 -0.099 0.000 1.037 98 V CA 0.536 62.840 62.300 0.005 0.000 0.900 98 V CB 1.200 33.028 31.823 0.008 0.000 0.983 98 V HN 0.907 nan 8.190 nan 0.000 0.459 99 G N 3.429 112.133 108.800 -0.160 0.000 2.796 99 G HA2 -0.221 3.739 3.960 0.001 0.000 0.571 99 G HA3 -0.221 3.739 3.960 0.001 0.000 0.571 99 G C 0.830 175.172 174.900 -0.929 0.000 1.370 99 G CA -0.101 44.697 45.100 -0.504 0.000 0.856 99 G HN 1.082 nan 8.290 nan 0.000 0.538 100 c N 0.021 117.951 118.600 -1.117 0.000 2.436 100 c HA 0.203 4.773 4.570 0.001 0.000 0.277 100 c C 1.543 175.478 174.090 -0.258 0.000 1.241 100 c CA 1.864 57.762 56.329 -0.718 0.000 1.721 100 c CB -1.017 41.315 42.510 -0.297 0.000 2.043 100 c HN 0.606 nan 8.230 nan 0.000 0.472 101 R N 0.442 120.836 120.500 -0.176 0.000 2.513 101 R HA 0.326 4.666 4.340 0.001 0.000 0.283 101 R C -2.828 173.425 176.300 -0.079 0.000 1.535 101 R CA -1.383 54.669 56.100 -0.079 0.000 1.315 101 R CB 1.170 31.477 30.300 0.011 0.000 1.163 101 R HN 0.335 nan 8.270 nan 0.000 0.573 102 P HA -0.105 nan 4.420 nan 0.000 0.270 102 P C -0.761 176.563 177.300 0.041 0.000 1.223 102 P CA -0.247 62.819 63.100 -0.056 0.000 0.785 102 P CB 0.414 32.034 31.700 -0.134 0.000 0.923 103 Y N 1.601 121.884 120.300 -0.029 0.000 2.620 103 Y HA 0.016 4.566 4.550 -0.000 0.000 0.330 103 Y C 1.610 177.592 175.900 0.138 0.000 1.186 103 Y CA 0.465 58.599 58.100 0.055 0.000 1.467 103 Y CB 0.293 38.840 38.460 0.144 0.000 1.262 103 Y HN 0.352 nan 8.280 nan 0.000 0.550 104 S N 4.170 119.723 115.700 -0.244 0.000 2.556 104 S HA 0.261 4.732 4.470 0.001 0.000 0.216 104 S C 0.160 174.697 174.600 -0.106 0.000 0.970 104 S CA -0.118 58.024 58.200 -0.096 0.000 0.912 104 S CB -0.358 62.764 63.200 -0.130 0.000 0.790 104 S HN 0.486 nan 8.310 nan 0.000 0.504 105 I N 3.013 123.257 120.570 -0.544 0.000 2.321 105 I HA 0.401 4.571 4.170 0.001 0.000 0.291 105 I C -2.654 173.192 176.117 -0.451 0.000 0.998 105 I CA -2.797 58.228 61.300 -0.458 0.000 1.227 105 I CB 1.452 39.150 38.000 -0.503 0.000 1.368 105 I HN -0.061 nan 8.210 nan 0.000 0.466 106 P HA 0.037 nan 4.420 nan 0.000 0.265 106 P C -2.349 174.693 177.300 -0.430 0.000 1.187 106 P CA -0.657 61.775 63.100 -1.113 0.000 0.766 106 P CB -0.238 30.979 31.700 -0.805 0.000 0.820 107 P HA 0.097 nan 4.420 nan 0.000 0.274 107 P C -0.645 176.588 177.300 -0.113 0.000 1.237 107 P CA -0.013 63.047 63.100 -0.066 0.000 0.793 107 P CB 0.570 32.286 31.700 0.027 0.000 0.977 108 c N -1.036 117.500 118.600 -0.106 0.000 3.332 108 c HA 0.527 5.097 4.570 0.001 0.000 0.329 108 c C -0.613 173.342 174.090 -0.225 0.000 1.434 108 c CA -0.913 55.289 56.329 -0.213 0.000 1.314 108 c CB 1.276 43.583 42.510 -0.340 0.000 1.664 108 c HN 0.408 nan 8.230 nan 0.000 0.457 109 E N 1.228 121.281 120.200 -0.245 0.000 2.152 109 E HA 0.264 4.614 4.350 0.001 0.000 0.285 109 E C -0.487 175.902 176.600 -0.352 0.000 1.043 109 E CA 0.181 56.481 56.400 -0.166 0.000 0.839 109 E CB 0.234 29.871 29.700 -0.104 0.000 1.069 109 E HN 0.645 nan 8.360 nan 0.000 0.399 110 H N 3.900 122.850 119.070 -0.199 0.000 2.787 110 H HA 0.105 4.661 4.556 0.000 0.000 0.275 110 H C 0.118 175.322 175.328 -0.206 0.000 1.183 110 H CA -0.292 55.477 56.048 -0.465 0.000 1.290 110 H CB 0.137 29.531 29.762 -0.614 0.000 1.438 110 H HN 0.583 nan 8.280 nan 0.000 0.487 111 H N -0.070 118.948 119.070 -0.088 0.000 2.776 111 H HA -0.159 4.396 4.556 -0.002 0.000 0.300 111 H C 0.067 175.460 175.328 0.109 0.000 1.161 111 H CA 0.923 56.981 56.048 0.016 0.000 1.147 111 H CB -1.951 27.845 29.762 0.055 0.000 1.366 111 H HN 0.428 nan 8.280 nan 0.000 0.397 112 V N -3.199 116.791 119.914 0.127 0.000 3.147 112 V HA 0.579 4.699 4.120 0.001 0.000 0.306 112 V C 0.028 176.146 176.094 0.040 0.000 1.209 112 V CA -1.312 61.054 62.300 0.110 0.000 1.023 112 V CB 2.711 34.629 31.823 0.159 0.000 1.059 112 V HN 0.063 nan 8.190 nan 0.000 0.435 113 N N 0.836 119.554 118.700 0.030 0.000 2.509 113 N HA 0.868 5.608 4.740 0.001 0.000 0.287 113 N C 0.117 175.637 175.510 0.015 0.000 1.121 113 N CA 0.650 53.705 53.050 0.008 0.000 0.977 113 N CB 1.902 40.392 38.487 0.005 0.000 1.167 113 N HN 1.383 nan 8.380 nan 0.000 0.476 114 G N -1.127 107.676 108.800 0.004 0.000 2.489 114 G HA2 0.155 4.116 3.960 0.001 0.000 0.305 114 G HA3 0.155 4.116 3.960 0.001 0.000 0.305 114 G C 0.153 175.054 174.900 0.002 0.000 1.311 114 G CA -0.143 44.965 45.100 0.012 0.000 0.813 114 G HN 0.381 nan 8.290 nan 0.000 0.480 115 S N -1.075 114.630 115.700 0.009 0.000 2.527 115 S HA 0.185 4.655 4.470 0.001 0.000 0.222 115 S C 1.048 175.645 174.600 -0.004 0.000 0.985 115 S CA 0.239 58.442 58.200 0.005 0.000 0.921 115 S CB 0.022 63.231 63.200 0.014 0.000 0.772 115 S HN 0.505 nan 8.310 nan 0.000 0.529 116 R N 1.861 122.355 120.500 -0.010 0.000 2.528 116 R HA 0.469 4.810 4.340 0.001 0.000 0.271 116 R C -2.798 173.467 176.300 -0.058 0.000 1.056 116 R CA -2.176 53.907 56.100 -0.029 0.000 1.117 116 R CB 0.028 30.311 30.300 -0.029 0.000 1.085 116 R HN 0.172 nan 8.270 nan 0.000 0.530 117 P HA 0.057 nan 4.420 nan 0.000 0.271 117 P C -2.428 174.787 177.300 -0.140 0.000 1.218 117 P CA -1.050 61.991 63.100 -0.097 0.000 0.780 117 P CB 0.228 31.867 31.700 -0.102 0.000 0.901 118 P HA 0.023 nan 4.420 nan 0.000 0.271 118 P C -0.446 176.696 177.300 -0.263 0.000 1.216 118 P CA -0.034 62.946 63.100 -0.200 0.000 0.776 118 P CB 0.457 32.060 31.700 -0.162 0.000 0.881 119 c N 2.501 120.865 118.600 -0.393 0.000 2.676 119 c HA 0.358 4.929 4.570 0.001 0.000 0.416 119 c C 1.403 175.296 174.090 -0.328 0.000 1.299 119 c CA 0.295 56.356 56.329 -0.447 0.000 2.048 119 c CB -0.447 41.617 42.510 -0.744 0.000 2.713 119 c HN 0.676 nan 8.230 nan 0.000 0.624 120 T N -0.308 114.092 114.554 -0.257 0.000 2.924 120 T HA 0.572 4.922 4.350 0.001 0.000 0.291 120 T C 0.955 175.557 174.700 -0.164 0.000 1.045 120 T CA 0.004 61.992 62.100 -0.186 0.000 1.015 120 T CB 1.744 70.528 68.868 -0.141 0.000 1.103 120 T HN 0.739 nan 8.240 nan 0.000 0.496 121 G N 0.033 108.757 108.800 -0.126 0.000 2.403 121 G HA2 0.043 4.003 3.960 0.001 0.000 0.216 121 G HA3 0.043 4.003 3.960 0.001 0.000 0.216 121 G C 0.354 175.210 174.900 -0.073 0.000 1.154 121 G CA 0.011 45.053 45.100 -0.096 0.000 0.784 121 G HN 0.824 nan 8.290 nan 0.000 0.538 122 E N 0.657 120.815 120.200 -0.071 0.000 2.265 122 E HA 0.450 4.801 4.350 0.001 0.000 0.272 122 E C -0.083 176.481 176.600 -0.061 0.000 1.067 122 E CA -0.113 56.253 56.400 -0.057 0.000 0.900 122 E CB 0.876 30.544 29.700 -0.053 0.000 1.017 122 E HN 0.222 nan 8.360 nan 0.000 0.431 123 G N 3.565 112.337 108.800 -0.046 0.000 2.684 123 G HA2 0.143 4.103 3.960 0.001 0.000 0.289 123 G HA3 0.143 4.103 3.960 0.001 0.000 0.289 123 G C -1.145 173.738 174.900 -0.028 0.000 1.416 123 G CA -0.748 44.324 45.100 -0.046 0.000 1.235 123 G HN 0.314 nan 8.290 nan 0.000 0.576 124 D N 1.521 121.901 120.400 -0.032 0.000 2.264 124 D HA 0.379 5.019 4.640 0.001 0.000 0.249 124 D C 0.554 176.844 176.300 -0.016 0.000 1.070 124 D CA 0.176 54.163 54.000 -0.021 0.000 0.912 124 D CB 1.525 42.310 40.800 -0.025 0.000 1.193 124 D HN 0.209 nan 8.370 nan 0.000 0.427 125 T N 3.001 117.556 114.554 0.002 0.000 2.853 125 T HA 0.235 4.586 4.350 0.001 0.000 0.298 125 T C -1.937 172.757 174.700 -0.010 0.000 0.978 125 T CA -0.804 61.304 62.100 0.013 0.000 1.152 125 T CB 0.459 69.348 68.868 0.035 0.000 0.914 125 T HN 0.129 nan 8.240 nan 0.000 0.539 126 P HA 0.219 nan 4.420 nan 0.000 0.272 126 P C 0.104 177.389 177.300 -0.026 0.000 1.240 126 P CA -0.613 62.463 63.100 -0.041 0.000 0.791 126 P CB 0.581 32.239 31.700 -0.071 0.000 0.978 127 K N 0.024 120.406 120.400 -0.030 0.000 2.319 127 K HA 0.149 4.470 4.320 0.001 0.000 0.265 127 K C -0.061 176.522 176.600 -0.027 0.000 1.000 127 K CA -0.184 56.088 56.287 -0.025 0.000 0.943 127 K CB 0.264 32.747 32.500 -0.029 0.000 0.950 127 K HN 0.463 nan 8.250 nan 0.000 0.485 128 c N 2.741 121.327 118.600 -0.023 0.000 2.289 128 c HA 0.224 4.794 4.570 0.001 0.000 0.340 128 c C 0.325 174.377 174.090 -0.063 0.000 1.152 128 c CA -0.283 56.032 56.329 -0.024 0.000 1.650 128 c CB -1.215 41.296 42.510 0.001 0.000 2.203 128 c HN 0.620 nan 8.230 nan 0.000 0.511 129 S N 5.200 120.843 115.700 -0.094 0.000 2.438 129 S HA 0.411 4.881 4.470 0.001 0.000 0.316 129 S C 0.140 174.540 174.600 -0.334 0.000 1.084 129 S CA -0.490 57.619 58.200 -0.152 0.000 1.107 129 S CB 0.230 63.369 63.200 -0.102 0.000 0.981 129 S HN 0.839 nan 8.310 nan 0.000 0.466 130 K N 3.987 124.090 120.400 -0.495 0.000 3.006 130 K HA 0.166 4.486 4.320 0.001 0.000 0.262 130 K C 0.096 176.194 176.600 -0.836 0.000 1.289 130 K CA -0.171 55.393 56.287 -1.203 0.000 1.245 130 K CB -0.225 31.789 32.500 -0.811 0.000 1.614 130 K HN 0.746 nan 8.250 nan 0.000 0.322 131 T N -3.232 111.061 114.554 -0.434 0.000 2.864 131 T HA 0.433 4.783 4.350 0.001 0.000 0.299 131 T C -0.126 174.630 174.700 0.093 0.000 1.166 131 T CA -0.857 61.207 62.100 -0.060 0.000 1.007 131 T CB 1.220 70.062 68.868 -0.043 0.000 1.219 131 T HN 0.136 nan 8.240 nan 0.000 0.506 132 c N 1.853 120.551 118.600 0.163 0.000 2.349 132 c HA 0.690 5.260 4.570 0.001 0.000 0.361 132 c C 0.825 174.977 174.090 0.102 0.000 1.189 132 c CA -0.831 55.592 56.329 0.157 0.000 2.155 132 c CB 0.770 43.456 42.510 0.293 0.000 2.336 132 c HN 1.109 nan 8.230 nan 0.000 0.540 133 E N 2.658 122.892 120.200 0.057 0.000 2.436 133 E HA 0.173 4.523 4.350 0.001 0.000 0.262 133 E C -2.359 174.310 176.600 0.115 0.000 1.063 133 E CA -0.623 55.810 56.400 0.055 0.000 0.944 133 E CB -0.198 29.514 29.700 0.021 0.000 0.950 133 E HN 0.431 nan 8.360 nan 0.000 0.444 134 P HA 0.013 nan 4.420 nan 0.000 0.268 134 P C 0.698 178.067 177.300 0.115 0.000 1.204 134 P CA 0.825 63.981 63.100 0.093 0.000 0.768 134 P CB 0.962 32.702 31.700 0.066 0.000 0.842 135 G N 1.780 110.641 108.800 0.102 0.000 2.258 135 G HA2 -0.283 3.678 3.960 0.001 0.000 0.233 135 G HA3 -0.283 3.678 3.960 0.001 0.000 0.233 135 G C -0.175 174.795 174.900 0.116 0.000 1.006 135 G CA -0.025 45.130 45.100 0.091 0.000 0.620 135 G HN 0.611 nan 8.290 nan 0.000 0.511 136 Y N 2.514 122.839 120.300 0.042 0.000 2.309 136 Y HA 0.599 5.150 4.550 0.001 0.000 0.327 136 Y C 0.254 176.178 175.900 0.041 0.000 1.172 136 Y CA 0.239 58.365 58.100 0.043 0.000 1.280 136 Y CB 1.352 39.842 38.460 0.050 0.000 1.234 136 Y HN 0.184 nan 8.280 nan 0.000 0.512 137 S N 7.196 122.382 115.700 -0.856 0.000 2.549 137 S HA 0.496 4.967 4.470 0.001 0.000 0.280 137 S C -2.605 171.468 174.600 -0.878 0.000 1.109 137 S CA -1.209 56.649 58.200 -0.569 0.000 0.905 137 S CB 2.091 65.118 63.200 -0.287 0.000 1.081 137 S HN 0.606 nan 8.310 nan 0.000 0.477 138 P HA 0.291 nan 4.420 nan 0.000 0.323 138 P C -0.115 177.205 177.300 0.033 0.000 1.309 138 P CA -0.463 62.568 63.100 -0.115 0.000 0.739 138 P CB 0.161 31.833 31.700 -0.048 0.000 1.454 139 S N -1.722 114.020 115.700 0.070 0.000 2.596 139 S HA -0.047 4.424 4.470 0.001 0.000 0.260 139 S C 1.313 176.030 174.600 0.195 0.000 1.336 139 S CA -0.229 58.056 58.200 0.140 0.000 0.993 139 S CB -0.519 62.748 63.200 0.111 0.000 0.923 139 S HN 0.496 nan 8.310 nan 0.000 0.567 140 Y N 1.502 121.864 120.300 0.104 0.000 2.114 140 Y HA -0.199 4.352 4.550 0.000 0.000 0.282 140 Y C 2.573 178.516 175.900 0.073 0.000 1.165 140 Y CA 2.418 60.573 58.100 0.091 0.000 1.148 140 Y CB -0.404 38.096 38.460 0.066 0.000 0.972 140 Y HN 0.856 nan 8.280 nan 0.000 0.504 141 K N 0.314 120.803 120.400 0.149 0.000 2.057 141 K HA -0.223 4.097 4.320 0.001 0.000 0.207 141 K C 1.792 178.388 176.600 -0.006 0.000 1.049 141 K CA 2.095 58.416 56.287 0.058 0.000 0.931 141 K CB -0.242 32.336 32.500 0.130 0.000 0.714 141 K HN 0.521 nan 8.250 nan 0.000 0.440 142 E N 0.004 120.215 120.200 0.019 0.000 2.347 142 E HA -0.149 4.201 4.350 0.001 0.000 0.196 142 E C 0.905 177.483 176.600 -0.037 0.000 1.008 142 E CA 0.867 57.267 56.400 -0.000 0.000 0.852 142 E CB 0.072 29.779 29.700 0.011 0.000 0.783 142 E HN 0.337 nan 8.360 nan 0.000 0.505 143 D N 0.403 120.781 120.400 -0.037 0.000 2.339 143 D HA -0.015 4.625 4.640 0.001 0.000 0.217 143 D C -0.093 176.127 176.300 -0.133 0.000 1.050 143 D CA 0.154 54.145 54.000 -0.015 0.000 0.856 143 D CB 0.306 41.196 40.800 0.150 0.000 0.922 143 D HN -0.212 nan 8.370 nan 0.000 0.518 144 K N 0.630 120.891 120.400 -0.230 0.000 2.368 144 K HA 0.143 4.463 4.320 0.001 0.000 0.282 144 K C -0.718 175.671 176.600 -0.352 0.000 1.035 144 K CA -0.026 56.066 56.287 -0.325 0.000 0.973 144 K CB 0.645 32.887 32.500 -0.431 0.000 0.957 144 K HN 0.283 nan 8.250 nan 0.000 0.474 145 H N 1.858 120.792 119.070 -0.226 0.000 2.511 145 H HA 0.325 4.882 4.556 0.001 0.000 0.328 145 H C -0.713 174.552 175.328 -0.105 0.000 1.044 145 H CA -0.371 55.670 56.048 -0.011 0.000 1.212 145 H CB 0.502 30.323 29.762 0.099 0.000 1.428 145 H HN 0.302 nan 8.280 nan 0.000 0.483 146 F N 0.890 120.839 119.950 -0.002 0.000 2.425 146 F HA 0.526 5.053 4.527 0.001 0.000 0.331 146 F C 1.246 176.570 175.800 -0.792 0.000 1.085 146 F CA -0.650 57.153 58.000 -0.328 0.000 1.028 146 F CB 1.526 40.359 39.000 -0.278 0.000 1.177 146 F HN 0.582 nan 8.300 nan 0.000 0.487 147 G N -0.102 107.821 108.800 -1.462 0.000 2.412 147 G HA2 0.380 4.340 3.960 0.001 0.000 0.318 147 G HA3 0.380 4.340 3.960 0.001 0.000 0.318 147 G C -0.423 174.031 174.900 -0.743 0.000 1.146 147 G CA -0.399 43.482 45.100 -2.031 0.000 0.882 147 G HN 0.885 nan 8.290 nan 0.000 0.501 148 c N 0.646 118.961 118.600 -0.475 0.000 3.038 148 c HA 0.584 5.154 4.570 0.001 0.000 0.279 148 c C 1.003 175.029 174.090 -0.106 0.000 1.276 148 c CA 0.151 56.352 56.329 -0.214 0.000 1.697 148 c CB -1.676 40.752 42.510 -0.137 0.000 2.032 148 c HN 0.892 nan 8.230 nan 0.000 0.636 149 S N -0.850 114.799 115.700 -0.085 0.000 2.543 149 S HA 0.597 5.067 4.470 0.001 0.000 0.274 149 S C -1.084 173.582 174.600 0.109 0.000 1.149 149 S CA -0.310 57.931 58.200 0.069 0.000 0.866 149 S CB 1.510 64.818 63.200 0.180 0.000 1.111 149 S HN 0.122 nan 8.310 nan 0.000 0.457 150 S N 1.762 117.544 115.700 0.136 0.000 2.736 150 S HA 0.778 5.248 4.470 0.001 0.000 0.285 150 S C -1.327 173.309 174.600 0.061 0.000 1.163 150 S CA -0.626 57.623 58.200 0.082 0.000 1.025 150 S CB 0.214 63.538 63.200 0.205 0.000 1.030 150 S HN 1.200 nan 8.310 nan 0.000 0.486 151 Y N 0.666 120.952 120.300 -0.023 0.000 2.669 151 Y HA 0.849 5.399 4.550 0.001 0.000 0.335 151 Y C -0.587 175.238 175.900 -0.125 0.000 1.116 151 Y CA -1.342 56.723 58.100 -0.059 0.000 1.081 151 Y CB 0.852 39.281 38.460 -0.052 0.000 1.297 151 Y HN 0.339 nan 8.280 nan 0.000 0.484 152 S N 1.075 116.867 115.700 0.154 0.000 2.498 152 S HA 0.589 5.060 4.470 0.001 0.000 0.317 152 S C -0.938 173.711 174.600 0.082 0.000 1.090 152 S CA -0.809 57.416 58.200 0.041 0.000 1.089 152 S CB 1.372 64.579 63.200 0.011 0.000 0.997 152 S HN 0.555 nan 8.310 nan 0.000 0.470 153 V N 2.930 122.870 119.914 0.044 0.000 2.583 153 V HA 0.505 4.626 4.120 0.001 0.000 0.287 153 V C 0.876 176.969 176.094 -0.001 0.000 1.051 153 V CA -0.773 61.546 62.300 0.032 0.000 1.010 153 V CB 0.789 32.621 31.823 0.014 0.000 0.988 153 V HN 1.019 nan 8.190 nan 0.000 0.478 154 A N 3.657 126.477 122.820 -0.001 0.000 2.448 154 A HA 0.107 4.428 4.320 0.001 0.000 0.239 154 A C 0.879 178.463 177.584 0.000 0.000 1.080 154 A CA -0.125 51.911 52.037 -0.002 0.000 0.779 154 A CB -0.122 18.875 19.000 -0.004 0.000 1.026 154 A HN 0.856 nan 8.150 nan 0.000 0.499 155 N N 2.084 120.789 118.700 0.009 0.000 2.971 155 N HA -0.029 4.712 4.740 0.001 0.000 0.294 155 N C -0.860 174.670 175.510 0.033 0.000 1.210 155 N CA 0.225 53.288 53.050 0.023 0.000 1.157 155 N CB -0.704 37.801 38.487 0.030 0.000 1.450 155 N HN 0.619 nan 8.380 nan 0.000 0.527 156 N N 1.384 120.104 118.700 0.033 0.000 2.533 156 N HA 0.003 4.743 4.740 0.001 0.000 0.289 156 N C 0.574 176.117 175.510 0.055 0.000 1.103 156 N CA -0.251 52.819 53.050 0.033 0.000 0.877 156 N CB 1.212 39.703 38.487 0.007 0.000 1.419 156 N HN 0.353 nan 8.380 nan 0.000 0.517 157 E N 2.701 122.953 120.200 0.087 0.000 2.086 157 E HA -0.279 4.072 4.350 0.001 0.000 0.205 157 E C 0.566 177.175 176.600 0.015 0.000 1.027 157 E CA 1.790 58.269 56.400 0.131 0.000 0.830 157 E CB 0.350 30.062 29.700 0.020 0.000 0.751 157 E HN 0.380 nan 8.360 nan 0.000 0.456 158 K N 0.721 121.081 120.400 -0.066 0.000 2.057 158 K HA -0.115 4.206 4.320 0.001 0.000 0.207 158 K C 2.003 178.548 176.600 -0.090 0.000 1.049 158 K CA 1.598 57.809 56.287 -0.126 0.000 0.931 158 K CB -0.181 32.253 32.500 -0.110 0.000 0.714 158 K HN 0.251 nan 8.250 nan 0.000 0.440 159 E N -0.110 120.065 120.200 -0.041 0.000 2.110 159 E HA -0.127 4.223 4.350 0.001 0.000 0.193 159 E C 1.759 178.355 176.600 -0.007 0.000 0.988 159 E CA 0.708 57.093 56.400 -0.025 0.000 0.804 159 E CB -0.020 29.670 29.700 -0.018 0.000 0.745 159 E HN 0.135 nan 8.360 nan 0.000 0.458 160 I N 0.602 121.179 120.570 0.012 0.000 2.252 160 I HA -0.235 3.936 4.170 0.001 0.000 0.245 160 I C 2.323 178.473 176.117 0.055 0.000 1.102 160 I CA 1.356 62.666 61.300 0.016 0.000 1.385 160 I CB -0.741 37.245 38.000 -0.024 0.000 1.064 160 I HN 0.231 nan 8.210 nan 0.000 0.414 161 M N 0.419 120.013 119.600 -0.010 0.000 2.117 161 M HA -0.166 4.315 4.480 0.001 0.000 0.262 161 M C 2.456 178.709 176.300 -0.078 0.000 1.065 161 M CA 2.060 57.184 55.300 -0.294 0.000 1.114 161 M CB -0.452 31.584 32.600 -0.940 0.000 1.361 161 M HN 0.226 nan 8.290 nan 0.000 0.408 162 A N -0.054 122.731 122.820 -0.059 0.000 1.933 162 A HA -0.208 4.112 4.320 0.001 0.000 0.218 162 A C 1.945 179.618 177.584 0.149 0.000 1.175 162 A CA 2.089 54.150 52.037 0.040 0.000 0.628 162 A CB -0.646 18.351 19.000 -0.005 0.000 0.814 162 A HN 0.466 nan 8.150 nan 0.000 0.444 163 E N 0.119 120.390 120.200 0.119 0.000 2.051 163 E HA -0.155 4.195 4.350 0.001 0.000 0.192 163 E C 1.556 178.288 176.600 0.221 0.000 0.991 163 E CA 1.476 57.967 56.400 0.152 0.000 0.799 163 E CB -0.365 29.405 29.700 0.117 0.000 0.748 163 E HN 0.449 nan 8.360 nan 0.000 0.449 164 I N 0.169 120.887 120.570 0.246 0.000 2.202 164 I HA -0.186 3.984 4.170 0.001 0.000 0.242 164 I C 2.220 178.533 176.117 0.327 0.000 1.091 164 I CA 1.301 62.800 61.300 0.332 0.000 1.368 164 I CB -1.168 37.102 38.000 0.450 0.000 1.058 164 I HN 0.231 nan 8.210 nan 0.000 0.410 165 Y N 1.367 121.672 120.300 0.008 0.000 2.151 165 Y HA -0.336 4.215 4.550 0.000 0.000 0.284 165 Y C 2.702 178.686 175.900 0.141 0.000 1.166 165 Y CA 2.361 60.297 58.100 -0.274 0.000 1.163 165 Y CB -0.030 38.345 38.460 -0.143 0.000 0.974 165 Y HN 0.110 nan 8.280 nan 0.000 0.511 166 K N -0.476 120.109 120.400 0.308 0.000 2.099 166 K HA -0.020 4.301 4.320 0.001 0.000 0.203 166 K C 1.059 177.894 176.600 0.391 0.000 1.047 166 K CA 1.457 57.922 56.287 0.298 0.000 0.963 166 K CB -0.060 32.602 32.500 0.270 0.000 0.759 166 K HN 0.392 nan 8.250 nan 0.000 0.451 167 N N -0.541 118.381 118.700 0.370 0.000 2.205 167 N HA 0.155 4.896 4.740 0.001 0.000 0.201 167 N C -0.306 175.368 175.510 0.272 0.000 1.128 167 N CA 0.097 53.387 53.050 0.400 0.000 0.867 167 N CB 1.510 40.169 38.487 0.287 0.000 0.996 167 N HN 0.324 nan 8.380 nan 0.000 0.503 168 G N 1.062 109.994 108.800 0.220 0.000 2.566 168 G HA2 -0.157 3.804 3.960 0.001 0.000 0.599 168 G HA3 -0.157 3.804 3.960 0.001 0.000 0.599 168 G C -2.966 172.047 174.900 0.188 0.000 1.292 168 G CA -1.283 43.826 45.100 0.015 0.000 0.922 168 G HN -0.155 nan 8.290 nan 0.000 0.514 169 P HA 0.369 nan 4.420 nan 0.000 0.266 169 P C 0.482 177.864 177.300 0.138 0.000 1.193 169 P CA 0.467 63.678 63.100 0.185 0.000 0.770 169 P CB 0.907 32.700 31.700 0.155 0.000 0.836 170 V N -0.606 119.365 119.914 0.094 0.000 3.158 170 V HA 0.607 4.728 4.120 0.001 0.000 0.315 170 V C -0.370 175.749 176.094 0.041 0.000 1.148 170 V CA -1.024 61.280 62.300 0.007 0.000 1.042 170 V CB 1.903 33.672 31.823 -0.091 0.000 1.101 170 V HN 0.447 nan 8.190 nan 0.000 0.448 171 E N -0.056 120.161 120.200 0.028 0.000 2.204 171 E HA 0.719 5.069 4.350 0.001 0.000 0.276 171 E C -0.208 176.382 176.600 -0.015 0.000 0.974 171 E CA -0.140 56.317 56.400 0.095 0.000 0.815 171 E CB 1.766 31.662 29.700 0.327 0.000 1.119 171 E HN 1.220 nan 8.360 nan 0.000 0.393 172 G N 1.148 109.944 108.800 -0.007 0.000 2.866 172 G HA2 0.771 4.731 3.960 0.001 0.000 0.289 172 G HA3 0.771 4.731 3.960 0.001 0.000 0.289 172 G C -1.637 173.285 174.900 0.036 0.000 1.396 172 G CA -0.294 44.791 45.100 -0.026 0.000 0.848 172 G HN 0.671 nan 8.290 nan 0.000 0.515 173 A N -0.979 121.884 122.820 0.073 0.000 2.594 173 A HA 0.889 5.209 4.320 0.001 0.000 0.295 173 A C -1.313 176.399 177.584 0.213 0.000 1.071 173 A CA -0.589 51.512 52.037 0.107 0.000 0.685 173 A CB 1.347 20.366 19.000 0.032 0.000 1.285 173 A HN 2.067 nan 8.150 nan 0.000 0.405 174 F N -0.725 119.187 119.950 -0.063 0.000 2.662 174 F HA 0.808 5.337 4.527 0.003 0.000 0.312 174 F C -0.328 175.400 175.800 -0.120 0.000 1.113 174 F CA -1.082 56.880 58.000 -0.063 0.000 0.951 174 F CB 1.075 40.053 39.000 -0.036 0.000 1.344 174 F HN 0.326 nan 8.300 nan 0.000 0.462 175 S N 1.472 117.078 115.700 -0.157 0.000 2.481 175 S HA 0.504 4.974 4.470 0.001 0.000 0.276 175 S C -0.411 173.849 174.600 -0.566 0.000 1.247 175 S CA -0.604 57.367 58.200 -0.383 0.000 1.053 175 S CB 0.854 63.892 63.200 -0.270 0.000 0.925 175 S HN 0.526 nan 8.310 nan 0.000 0.491 176 V N 5.170 124.639 119.914 -0.741 0.000 2.432 176 V HA 0.332 4.452 4.120 0.001 0.000 0.275 176 V C -0.731 175.052 176.094 -0.519 0.000 1.043 176 V CA -0.402 61.525 62.300 -0.622 0.000 0.925 176 V CB 0.081 31.544 31.823 -0.599 0.000 0.985 176 V HN 0.749 nan 8.190 nan 0.000 0.466 177 Y N 1.931 122.175 120.300 -0.094 0.000 2.528 177 Y HA 0.257 4.806 4.550 -0.001 0.000 0.335 177 Y C 1.688 177.661 175.900 0.122 0.000 1.093 177 Y CA -0.061 58.019 58.100 -0.033 0.000 1.134 177 Y CB 1.928 40.265 38.460 -0.205 0.000 1.253 177 Y HN 0.687 nan 8.280 nan 0.000 0.478 178 S N -0.510 115.350 115.700 0.266 0.000 2.420 178 S HA -0.254 4.216 4.470 0.001 0.000 0.237 178 S C 1.311 176.067 174.600 0.259 0.000 1.023 178 S CA 1.838 60.157 58.200 0.198 0.000 0.991 178 S CB -0.477 62.813 63.200 0.151 0.000 0.792 178 S HN 0.871 nan 8.310 nan 0.000 0.488 179 D N 0.608 121.238 120.400 0.382 0.000 2.310 179 D HA -0.130 4.510 4.640 0.001 0.000 0.212 179 D C 1.501 178.080 176.300 0.464 0.000 0.965 179 D CA 0.519 54.760 54.000 0.401 0.000 0.879 179 D CB -0.878 40.190 40.800 0.447 0.000 0.921 179 D HN 0.567 nan 8.370 nan 0.000 0.510 180 F N 1.361 121.487 119.950 0.293 0.000 2.259 180 F HA 0.063 4.589 4.527 -0.001 0.000 0.298 180 F C 2.004 177.922 175.800 0.196 0.000 1.088 180 F CA 0.652 58.658 58.000 0.011 0.000 1.358 180 F CB -0.059 38.771 39.000 -0.284 0.000 1.040 180 F HN -0.145 nan 8.300 nan 0.000 0.505 181 L N -0.209 121.125 121.223 0.184 0.000 2.129 181 L HA -0.227 4.113 4.340 0.001 0.000 0.212 181 L C 1.594 178.606 176.870 0.237 0.000 1.087 181 L CA 0.805 55.714 54.840 0.116 0.000 0.757 181 L CB -0.765 41.162 42.059 -0.221 0.000 0.896 181 L HN 0.198 nan 8.230 nan 0.000 0.434 182 L N -1.698 119.602 121.223 0.128 0.000 2.628 182 L HA 0.093 4.434 4.340 0.001 0.000 0.229 182 L C 0.487 177.326 176.870 -0.053 0.000 1.137 182 L CA -0.045 54.834 54.840 0.064 0.000 0.909 182 L CB -1.111 40.987 42.059 0.064 0.000 1.137 182 L HN 0.062 nan 8.230 nan 0.000 0.470 183 Y N 0.415 120.574 120.300 -0.234 0.000 2.811 183 Y HA -0.113 4.437 4.550 -0.000 0.000 0.334 183 Y C 1.324 176.935 175.900 -0.482 0.000 1.247 183 Y CA 0.902 58.799 58.100 -0.338 0.000 1.526 183 Y CB 0.488 38.623 38.460 -0.542 0.000 1.284 183 Y HN -0.020 nan 8.280 nan 0.000 0.586 184 K N 2.046 121.784 120.400 -1.105 0.000 2.567 184 K HA 0.240 4.560 4.320 0.001 0.000 0.199 184 K C -0.756 175.293 176.600 -0.918 0.000 1.412 184 K CA 0.799 56.602 56.287 -0.806 0.000 1.020 184 K CB 0.654 32.893 32.500 -0.434 0.000 1.487 184 K HN 0.695 nan 8.250 nan 0.000 0.531 185 S N -1.939 113.084 115.700 -1.128 0.000 2.655 185 S HA 0.702 5.172 4.470 0.001 0.000 0.266 185 S C 0.113 174.524 174.600 -0.315 0.000 1.149 185 S CA -0.488 57.367 58.200 -0.574 0.000 0.818 185 S CB 0.864 63.906 63.200 -0.263 0.000 1.130 185 S HN 0.604 nan 8.310 nan 0.000 0.476 186 G N -0.645 108.136 108.800 -0.033 0.000 2.741 186 G HA2 0.009 3.970 3.960 0.001 0.000 0.222 186 G HA3 0.009 3.970 3.960 0.001 0.000 0.222 186 G C -0.786 174.244 174.900 0.217 0.000 1.364 186 G CA -0.435 44.698 45.100 0.055 0.000 0.866 186 G HN 1.728 nan 8.290 nan 0.000 0.555 187 V N 1.150 121.165 119.914 0.169 0.000 2.348 187 V HA 0.425 4.545 4.120 0.001 0.000 0.270 187 V C 0.380 176.659 176.094 0.308 0.000 1.037 187 V CA -0.252 62.175 62.300 0.212 0.000 0.872 187 V CB 0.869 32.777 31.823 0.142 0.000 1.002 187 V HN 0.840 nan 8.190 nan 0.000 0.464 188 Y N 5.316 125.821 120.300 0.343 0.000 2.526 188 Y HA 0.283 4.833 4.550 -0.000 0.000 0.330 188 Y C 0.362 176.437 175.900 0.291 0.000 1.156 188 Y CA 0.439 58.764 58.100 0.375 0.000 1.419 188 Y CB 0.426 39.140 38.460 0.423 0.000 1.250 188 Y HN 0.620 nan 8.280 nan 0.000 0.540 189 Q N 4.851 124.272 119.800 -0.631 0.000 2.263 189 Q HA 0.100 4.440 4.340 0.001 0.000 0.266 189 Q C -1.600 174.076 176.000 -0.539 0.000 1.002 189 Q CA -1.072 54.411 55.803 -0.534 0.000 0.790 189 Q CB 1.445 29.988 28.738 -0.324 0.000 1.272 189 Q HN 0.782 nan 8.270 nan 0.000 0.435 190 H N 2.170 121.120 119.070 -0.201 0.000 2.975 190 H HA 0.159 4.715 4.556 -0.000 0.000 0.303 190 H C 0.392 175.709 175.328 -0.019 0.000 1.023 190 H CA 0.474 56.498 56.048 -0.041 0.000 1.473 190 H CB 0.588 30.398 29.762 0.079 0.000 1.498 190 H HN 0.437 nan 8.280 nan 0.000 0.549 191 V N 1.200 120.911 119.914 -0.339 0.000 3.431 191 V HA 0.344 4.464 4.120 0.001 0.000 0.255 191 V C 0.502 176.383 176.094 -0.354 0.000 1.403 191 V CA 0.476 62.559 62.300 -0.362 0.000 1.101 191 V CB 0.197 31.942 31.823 -0.129 0.000 0.891 191 V HN 0.628 nan 8.190 nan 0.000 0.446 192 S N -1.128 114.486 115.700 -0.143 0.000 2.615 192 S HA 0.744 5.215 4.470 0.001 0.000 0.269 192 S C -0.393 174.384 174.600 0.295 0.000 1.161 192 S CA 0.484 58.710 58.200 0.043 0.000 0.817 192 S CB 1.227 64.459 63.200 0.053 0.000 1.131 192 S HN 2.322 nan 8.310 nan 0.000 0.467 193 G N 1.976 110.929 108.800 0.255 0.000 2.674 193 G HA2 0.071 4.031 3.960 0.001 0.000 0.686 193 G HA3 0.071 4.031 3.960 0.001 0.000 0.686 193 G C -0.874 174.235 174.900 0.348 0.000 1.195 193 G CA -0.244 45.030 45.100 0.290 0.000 0.776 193 G HN 1.034 nan 8.290 nan 0.000 0.654 194 E N 0.879 121.225 120.200 0.243 0.000 2.398 194 E HA 0.455 4.806 4.350 0.001 0.000 0.263 194 E C 0.458 177.180 176.600 0.204 0.000 1.046 194 E CA -0.789 55.740 56.400 0.214 0.000 0.908 194 E CB 1.384 31.154 29.700 0.117 0.000 0.963 194 E HN 0.758 nan 8.360 nan 0.000 0.431 195 I N 2.823 123.471 120.570 0.130 0.000 2.618 195 I HA -0.112 4.058 4.170 0.001 0.000 0.284 195 I C 0.694 176.708 176.117 -0.173 0.000 1.146 195 I CA 0.166 61.336 61.300 -0.217 0.000 1.425 195 I CB 0.635 38.490 38.000 -0.242 0.000 1.383 195 I HN 0.719 nan 8.210 nan 0.000 0.562 196 M N 5.249 124.698 119.600 -0.252 0.000 2.534 196 M HA 0.388 4.868 4.480 0.001 0.000 0.263 196 M C 0.910 177.105 176.300 -0.174 0.000 1.152 196 M CA 0.698 55.902 55.300 -0.160 0.000 1.145 196 M CB -0.771 31.745 32.600 -0.140 0.000 1.333 196 M HN 0.764 nan 8.290 nan 0.000 0.477 197 G N -0.397 108.247 108.800 -0.259 0.000 2.353 197 G HA2 0.187 4.148 3.960 0.001 0.000 0.424 197 G HA3 0.187 4.148 3.960 0.001 0.000 0.424 197 G C -0.548 174.195 174.900 -0.262 0.000 1.320 197 G CA -0.754 44.221 45.100 -0.208 0.000 0.995 197 G HN 0.429 nan 8.290 nan 0.000 0.580 198 G N -1.108 107.580 108.800 -0.186 0.000 2.467 198 G HA2 0.566 4.526 3.960 0.001 0.000 0.257 198 G HA3 0.566 4.526 3.960 0.001 0.000 0.257 198 G C -0.554 174.247 174.900 -0.166 0.000 1.227 198 G CA 0.280 45.259 45.100 -0.201 0.000 0.835 198 G HN 1.275 nan 8.290 nan 0.000 0.556 199 H N 0.173 118.975 119.070 -0.446 0.000 2.924 199 H HA 0.584 5.140 4.556 0.001 0.000 0.333 199 H C -0.156 175.022 175.328 -0.250 0.000 0.979 199 H CA -0.172 55.631 56.048 -0.408 0.000 1.326 199 H CB 1.211 30.552 29.762 -0.702 0.000 1.600 199 H HN 0.699 nan 8.280 nan 0.000 0.520 200 A N 4.573 127.142 122.820 -0.419 0.000 2.363 200 A HA 0.608 4.928 4.320 0.001 0.000 0.270 200 A C -0.505 176.842 177.584 -0.394 0.000 1.121 200 A CA -0.063 51.827 52.037 -0.246 0.000 0.800 200 A CB -0.338 18.634 19.000 -0.048 0.000 1.052 200 A HN 0.656 nan 8.150 nan 0.000 0.493 201 I N -1.125 119.360 120.570 -0.143 0.000 3.467 201 I HA 0.713 4.883 4.170 0.001 0.000 0.314 201 I C -0.306 175.793 176.117 -0.030 0.000 1.177 201 I CA -1.141 60.100 61.300 -0.097 0.000 0.943 201 I CB 1.625 39.666 38.000 0.068 0.000 1.338 201 I HN 0.616 nan 8.210 nan 0.000 0.482 202 R N 1.374 121.856 120.500 -0.030 0.000 2.393 202 R HA 0.748 5.088 4.340 0.001 0.000 0.315 202 R C -1.698 174.605 176.300 0.006 0.000 0.952 202 R CA -0.494 55.608 56.100 0.003 0.000 0.842 202 R CB 0.923 31.227 30.300 0.006 0.000 1.163 202 R HN 0.758 nan 8.270 nan 0.000 0.450 203 I N 7.422 127.997 120.570 0.009 0.000 2.304 203 I HA 0.141 4.311 4.170 0.001 0.000 0.291 203 I C 0.786 177.000 176.117 0.161 0.000 1.018 203 I CA -0.434 60.886 61.300 0.034 0.000 1.260 203 I CB 1.478 39.408 38.000 -0.117 0.000 1.390 203 I HN 0.674 nan 8.210 nan 0.000 0.475 204 L N 3.776 125.145 121.223 0.244 0.000 2.959 204 L HA 0.802 5.142 4.340 0.001 0.000 0.259 204 L C 0.408 177.521 176.870 0.405 0.000 1.185 204 L CA -0.278 54.751 54.840 0.315 0.000 0.998 204 L CB 0.275 42.497 42.059 0.273 0.000 1.337 204 L HN 0.661 nan 8.230 nan 0.000 0.555 205 G N -0.391 108.703 108.800 0.490 0.000 2.323 205 G HA2 0.391 4.351 3.960 0.001 0.000 0.291 205 G HA3 0.391 4.351 3.960 0.001 0.000 0.291 205 G C -2.560 172.735 174.900 0.658 0.000 1.278 205 G CA -0.154 45.250 45.100 0.507 0.000 0.860 205 G HN 0.435 nan 8.290 nan 0.000 0.504 206 W N -1.524 119.929 121.300 0.255 0.000 2.989 206 W HA 0.859 5.519 4.660 0.000 0.000 0.344 206 W C 0.005 176.311 176.519 -0.355 0.000 1.233 206 W CA -0.593 56.703 57.345 -0.083 0.000 1.187 206 W CB 0.835 30.173 29.460 -0.204 0.000 1.443 206 W HN 1.834 nan 8.180 nan 0.000 0.573 207 G N -0.380 107.992 108.800 -0.713 0.000 2.494 207 G HA2 0.589 4.550 3.960 0.001 0.000 0.308 207 G HA3 0.589 4.550 3.960 0.001 0.000 0.308 207 G C -2.441 171.987 174.900 -0.786 0.000 1.263 207 G CA -0.504 44.182 45.100 -0.691 0.000 0.840 207 G HN 1.104 nan 8.290 nan 0.000 0.479 208 V N 0.410 120.171 119.914 -0.256 0.000 2.623 208 V HA 0.653 4.773 4.120 0.001 0.000 0.304 208 V C -0.791 175.449 176.094 0.243 0.000 1.054 208 V CA -0.595 61.707 62.300 0.003 0.000 0.882 208 V CB 1.721 33.540 31.823 -0.007 0.000 1.002 208 V HN 0.827 nan 8.190 nan 0.000 0.424 209 E N 3.661 124.058 120.200 0.328 0.000 2.185 209 E HA 0.441 4.792 4.350 0.001 0.000 0.261 209 E C -0.320 176.352 176.600 0.120 0.000 0.879 209 E CA -0.563 55.970 56.400 0.221 0.000 0.756 209 E CB 0.729 30.537 29.700 0.180 0.000 1.152 209 E HN 0.746 nan 8.360 nan 0.000 0.416 210 N N 3.359 122.105 118.700 0.076 0.000 2.738 210 N HA -0.233 4.508 4.740 0.001 0.000 0.249 210 N C 0.536 176.070 175.510 0.040 0.000 1.047 210 N CA 1.361 54.438 53.050 0.046 0.000 0.707 210 N CB -1.148 37.361 38.487 0.035 0.000 0.937 210 N HN 0.927 nan 8.380 nan 0.000 0.545 211 G N -2.582 106.242 108.800 0.040 0.000 2.184 211 G HA2 -0.335 3.626 3.960 0.001 0.000 0.264 211 G HA3 -0.335 3.626 3.960 0.001 0.000 0.264 211 G C 0.157 175.071 174.900 0.024 0.000 0.975 211 G CA 0.716 45.830 45.100 0.023 0.000 0.642 211 G HN 0.537 nan 8.290 nan 0.000 0.536 212 T N 3.861 118.449 114.554 0.055 0.000 2.753 212 T HA 0.552 4.902 4.350 0.001 0.000 0.297 212 T C -2.115 172.641 174.700 0.093 0.000 0.981 212 T CA -0.844 61.292 62.100 0.060 0.000 0.956 212 T CB 2.590 71.503 68.868 0.075 0.000 0.936 212 T HN 0.220 nan 8.240 nan 0.000 0.463 213 P HA 0.224 nan 4.420 nan 0.000 0.271 213 P C -1.291 175.981 177.300 -0.047 0.000 1.216 213 P CA -0.242 62.797 63.100 -0.102 0.000 0.776 213 P CB 0.454 32.048 31.700 -0.177 0.000 0.881 214 Y N -0.629 119.600 120.300 -0.119 0.000 2.655 214 Y HA 0.703 5.253 4.550 0.001 0.000 0.336 214 Y C -1.729 174.109 175.900 -0.105 0.000 1.154 214 Y CA -1.662 56.388 58.100 -0.083 0.000 1.055 214 Y CB 0.725 39.224 38.460 0.065 0.000 1.295 214 Y HN 0.285 nan 8.280 nan 0.000 0.465 215 W N 2.369 123.917 121.300 0.414 0.000 2.520 215 W HA 0.609 5.269 4.660 0.000 0.000 0.323 215 W C -1.066 175.676 176.519 0.372 0.000 1.062 215 W CA -0.934 56.599 57.345 0.312 0.000 1.215 215 W CB 1.980 31.535 29.460 0.159 0.000 1.340 215 W HN 0.536 nan 8.180 nan 0.000 0.516 216 L N 4.986 126.569 121.223 0.600 0.000 2.278 216 L HA 0.589 4.930 4.340 0.001 0.000 0.287 216 L C -0.686 176.294 176.870 0.183 0.000 1.072 216 L CA -0.327 54.734 54.840 0.368 0.000 0.819 216 L CB 0.277 42.533 42.059 0.330 0.000 1.176 216 L HN 0.200 nan 8.230 nan 0.000 0.435 217 V N 4.112 123.978 119.914 -0.080 0.000 2.735 217 V HA 0.745 4.866 4.120 0.001 0.000 0.310 217 V C 0.433 176.436 176.094 -0.151 0.000 1.061 217 V CA -0.522 61.594 62.300 -0.306 0.000 0.913 217 V CB 1.685 32.886 31.823 -1.036 0.000 1.005 217 V HN 0.867 nan 8.190 nan 0.000 0.428 218 G N 1.713 110.478 108.800 -0.058 0.000 2.370 218 G HA2 0.455 4.416 3.960 0.001 0.000 0.317 218 G HA3 0.455 4.416 3.960 0.001 0.000 0.317 218 G C -0.573 174.251 174.900 -0.126 0.000 1.162 218 G CA -0.333 44.643 45.100 -0.205 0.000 0.922 218 G HN 0.539 nan 8.290 nan 0.000 0.454 219 N N 0.323 118.990 118.700 -0.056 0.000 2.447 219 N HA 0.350 5.091 4.740 0.001 0.000 0.271 219 N C 0.871 176.214 175.510 -0.277 0.000 1.226 219 N CA -0.532 52.438 53.050 -0.133 0.000 0.980 219 N CB 1.517 39.850 38.487 -0.257 0.000 1.206 219 N HN 0.342 nan 8.380 nan 0.000 0.558 220 S N -0.007 115.439 115.700 -0.423 0.000 2.525 220 S HA 0.279 4.749 4.470 0.001 0.000 0.242 220 S C -0.555 173.872 174.600 -0.288 0.000 1.164 220 S CA -0.689 57.304 58.200 -0.346 0.000 1.154 220 S CB -0.534 62.420 63.200 -0.409 0.000 0.875 220 S HN 0.523 nan 8.310 nan 0.000 0.482 221 W N 2.348 123.339 121.300 -0.514 0.000 2.570 221 W HA 0.520 5.181 4.660 0.002 0.000 0.410 221 W C 0.655 177.022 176.519 -0.252 0.000 0.889 221 W CA -1.592 55.238 57.345 -0.859 0.000 2.386 221 W CB -1.408 27.470 29.460 -0.970 0.000 1.228 221 W HN 0.452 nan 8.180 nan 0.000 0.692 222 N N -0.144 118.594 118.700 0.063 0.000 6.320 222 N HA -0.230 4.511 4.740 0.001 0.000 0.402 222 N C 1.132 176.757 175.510 0.192 0.000 1.032 222 N CA 1.824 54.954 53.050 0.134 0.000 2.000 222 N CB -0.556 38.044 38.487 0.189 0.000 0.715 222 N HN 0.126 nan 8.380 nan 0.000 0.530 223 T N -2.301 112.352 114.554 0.164 0.000 3.085 223 T HA -0.035 4.315 4.350 0.001 0.000 0.263 223 T C 0.974 175.790 174.700 0.193 0.000 1.127 223 T CA 1.552 63.757 62.100 0.175 0.000 1.103 223 T CB -0.236 68.716 68.868 0.140 0.000 0.921 223 T HN 0.579 nan 8.240 nan 0.000 0.510 224 D N -0.974 119.548 120.400 0.204 0.000 2.328 224 D HA 0.071 4.712 4.640 0.001 0.000 0.221 224 D C 0.112 176.541 176.300 0.215 0.000 1.072 224 D CA -0.692 53.411 54.000 0.171 0.000 0.850 224 D CB -0.508 40.372 40.800 0.133 0.000 0.922 224 D HN 0.676 nan 8.370 nan 0.000 0.516 225 W N 1.470 122.862 121.300 0.154 0.000 2.512 225 W HA 0.490 5.150 4.660 0.000 0.000 0.335 225 W C 1.047 177.682 176.519 0.193 0.000 1.088 225 W CA 0.755 58.216 57.345 0.194 0.000 1.236 225 W CB 1.239 30.882 29.460 0.306 0.000 1.307 225 W HN 0.231 nan 8.180 nan 0.000 0.567 226 G N 3.453 111.470 108.800 -1.306 0.000 2.582 226 G HA2 -0.372 3.588 3.960 0.001 0.000 0.288 226 G HA3 -0.372 3.588 3.960 0.001 0.000 0.288 226 G C -0.420 174.314 174.900 -0.276 0.000 1.247 226 G CA 0.675 45.126 45.100 -1.080 0.000 0.972 226 G HN 0.775 nan 8.290 nan 0.000 0.557 227 D N 1.973 122.399 120.400 0.043 0.000 2.524 227 D HA 0.368 5.008 4.640 0.001 0.000 0.222 227 D C 0.907 177.358 176.300 0.253 0.000 1.142 227 D CA 0.165 54.244 54.000 0.131 0.000 0.973 227 D CB -1.661 39.270 40.800 0.217 0.000 1.025 227 D HN 0.589 nan 8.370 nan 0.000 0.519 228 N N 2.048 120.862 118.700 0.191 0.000 2.725 228 N HA -0.249 4.492 4.740 0.001 0.000 0.249 228 N C 0.957 176.673 175.510 0.343 0.000 1.103 228 N CA 0.485 53.688 53.050 0.255 0.000 0.707 228 N CB -0.853 37.794 38.487 0.267 0.000 1.043 228 N HN 0.609 nan 8.380 nan 0.000 0.553 229 G N -2.164 106.831 108.800 0.325 0.000 2.234 229 G HA2 -0.318 3.642 3.960 0.001 0.000 0.235 229 G HA3 -0.318 3.642 3.960 0.001 0.000 0.235 229 G C 0.114 175.158 174.900 0.240 0.000 0.997 229 G CA 0.317 45.586 45.100 0.282 0.000 0.623 229 G HN 0.329 nan 8.290 nan 0.000 0.514 230 F N 0.553 120.703 119.950 0.332 0.000 2.457 230 F HA 0.847 5.375 4.527 0.001 0.000 0.330 230 F C 0.454 176.505 175.800 0.417 0.000 1.069 230 F CA -0.647 57.532 58.000 0.299 0.000 1.009 230 F CB 1.133 40.216 39.000 0.139 0.000 1.276 230 F HN 0.287 nan 8.300 nan 0.000 0.492 231 F N -1.577 118.569 119.950 0.326 0.000 2.713 231 F HA 0.710 5.239 4.527 0.003 0.000 0.311 231 F C -1.909 173.906 175.800 0.023 0.000 1.141 231 F CA -1.565 56.414 58.000 -0.035 0.000 0.939 231 F CB 1.449 40.143 39.000 -0.511 0.000 1.325 231 F HN 0.257 nan 8.300 nan 0.000 0.453 232 K N 2.833 123.289 120.400 0.094 0.000 2.259 232 K HA 0.705 5.025 4.320 0.001 0.000 0.252 232 K C -1.574 175.214 176.600 0.313 0.000 0.936 232 K CA -0.980 55.349 56.287 0.070 0.000 0.810 232 K CB 2.690 35.032 32.500 -0.263 0.000 1.143 232 K HN 0.719 nan 8.250 nan 0.000 0.427 233 I N 3.310 124.110 120.570 0.383 0.000 2.730 233 I HA 0.244 4.415 4.170 0.001 0.000 0.298 233 I C -1.071 175.289 176.117 0.406 0.000 1.089 233 I CA -1.239 60.352 61.300 0.484 0.000 1.041 233 I CB 1.879 40.185 38.000 0.509 0.000 1.235 233 I HN 0.587 nan 8.210 nan 0.000 0.423 234 L N 7.171 128.563 121.223 0.281 0.000 2.615 234 L HA 0.066 4.407 4.340 0.001 0.000 0.284 234 L C 0.052 177.030 176.870 0.180 0.000 1.237 234 L CA 0.953 55.867 54.840 0.124 0.000 0.905 234 L CB -0.011 41.961 42.059 -0.145 0.000 1.149 234 L HN 0.765 nan 8.230 nan 0.000 0.499 235 R N 3.734 124.217 120.500 -0.029 0.000 2.589 235 R HA 0.656 4.997 4.340 0.001 0.000 0.293 235 R C 0.638 176.854 176.300 -0.141 0.000 0.963 235 R CA 0.113 56.053 56.100 -0.267 0.000 0.905 235 R CB 1.265 30.933 30.300 -1.052 0.000 1.144 235 R HN 0.898 nan 8.270 nan 0.000 0.459 236 G N 1.975 110.769 108.800 -0.009 0.000 2.195 236 G HA2 -0.245 3.715 3.960 0.001 0.000 0.224 236 G HA3 -0.245 3.715 3.960 0.001 0.000 0.224 236 G C 0.313 175.252 174.900 0.065 0.000 0.990 236 G CA 0.300 45.399 45.100 -0.002 0.000 0.639 236 G HN 0.600 nan 8.290 nan 0.000 0.514 237 Q N -0.209 119.666 119.800 0.124 0.000 2.112 237 Q HA 0.322 4.663 4.340 0.001 0.000 0.222 237 Q C 0.416 176.529 176.000 0.188 0.000 0.798 237 Q CA 0.157 56.040 55.803 0.133 0.000 1.060 237 Q CB 0.844 29.653 28.738 0.118 0.000 1.184 237 Q HN 0.345 nan 8.270 nan 0.000 0.475 238 D N 1.522 122.054 120.400 0.220 0.000 2.701 238 D HA -0.252 4.388 4.640 0.001 0.000 0.235 238 D C -0.526 175.923 176.300 0.248 0.000 1.155 238 D CA 0.604 54.734 54.000 0.217 0.000 0.649 238 D CB -1.004 39.885 40.800 0.148 0.000 1.050 238 D HN 0.469 nan 8.370 nan 0.000 0.425 239 H N 0.030 119.220 119.070 0.201 0.000 3.046 239 H HA 0.147 4.704 4.556 0.001 0.000 0.303 239 H C 1.169 176.658 175.328 0.269 0.000 1.002 239 H CA 1.068 57.245 56.048 0.216 0.000 1.460 239 H CB 0.244 30.133 29.762 0.213 0.000 1.493 239 H HN 0.492 nan 8.280 nan 0.000 0.559 240 C N 3.316 122.557 119.300 -0.097 0.000 4.265 240 C HA -0.218 4.243 4.460 0.001 0.000 0.287 240 C C 1.624 176.723 174.990 0.181 0.000 1.451 240 C CA 1.097 60.165 59.018 0.083 0.000 1.966 240 C CB -2.250 25.615 27.740 0.210 0.000 1.302 240 C HN 1.258 nan 8.230 nan 0.000 0.794 241 G N -0.362 108.532 108.800 0.157 0.000 2.147 241 G HA2 -0.321 3.639 3.960 0.001 0.000 0.244 241 G HA3 -0.321 3.639 3.960 0.001 0.000 0.244 241 G C 0.592 175.584 174.900 0.154 0.000 1.005 241 G CA 0.340 45.525 45.100 0.142 0.000 0.713 241 G HN 0.909 nan 8.290 nan 0.000 0.515 242 I N 0.086 120.770 120.570 0.190 0.000 2.530 242 I HA -0.056 4.114 4.170 0.001 0.000 0.257 242 I C 1.707 177.821 176.117 -0.005 0.000 1.179 242 I CA 2.318 63.690 61.300 0.120 0.000 1.440 242 I CB -0.151 37.931 38.000 0.137 0.000 1.087 242 I HN 0.493 nan 8.210 nan 0.000 0.440 243 E N -0.604 119.632 120.200 0.059 0.000 2.498 243 E HA 0.013 4.364 4.350 0.001 0.000 0.203 243 E C 1.795 178.402 176.600 0.012 0.000 1.013 243 E CA 0.466 56.871 56.400 0.008 0.000 0.927 243 E CB 0.286 30.064 29.700 0.130 0.000 1.012 243 E HN 0.469 nan 8.360 nan 0.000 0.482 244 S N 0.096 115.816 115.700 0.034 0.000 2.558 244 S HA 0.008 4.479 4.470 0.001 0.000 0.217 244 S C 1.070 175.678 174.600 0.013 0.000 0.975 244 S CA 0.097 58.315 58.200 0.030 0.000 0.912 244 S CB 0.232 63.461 63.200 0.048 0.000 0.776 244 S HN 0.178 nan 8.310 nan 0.000 0.526 245 E N 0.463 120.664 120.200 0.001 0.000 4.120 245 E HA 0.331 4.682 4.350 0.001 0.000 0.202 245 E C -1.266 175.314 176.600 -0.034 0.000 1.067 245 E CA -0.406 55.992 56.400 -0.002 0.000 1.424 245 E CB 0.203 29.918 29.700 0.025 0.000 1.164 245 E HN 0.429 nan 8.360 nan 0.000 0.439 246 I N 1.733 122.263 120.570 -0.067 0.000 2.441 246 I HA 0.161 4.331 4.170 0.001 0.000 0.287 246 I C 0.063 176.088 176.117 -0.152 0.000 1.049 246 I CA -0.355 60.874 61.300 -0.117 0.000 1.381 246 I CB 1.192 39.111 38.000 -0.135 0.000 1.409 246 I HN 0.042 nan 8.210 nan 0.000 0.523 247 V N 3.031 122.786 119.914 -0.265 0.000 3.007 247 V HA 1.065 5.185 4.120 0.001 0.000 0.311 247 V C -0.449 175.042 176.094 -1.005 0.000 1.120 247 V CA -0.456 61.545 62.300 -0.498 0.000 0.980 247 V CB 1.439 33.000 31.823 -0.437 0.000 1.033 247 V HN 0.998 nan 8.190 nan 0.000 0.429 248 A N 1.450 123.440 122.820 -1.382 0.000 2.594 248 A HA 1.094 5.414 4.320 0.001 0.000 0.307 248 A C -0.056 176.551 177.584 -1.629 0.000 1.203 248 A CA -0.285 50.612 52.037 -1.899 0.000 0.644 248 A CB 0.959 19.423 19.000 -0.893 0.000 1.349 248 A HN 2.701 nan 8.150 nan 0.000 0.510 249 G N -1.319 106.959 108.800 -0.869 0.000 2.368 249 G HA2 0.581 4.541 3.960 0.001 0.000 0.293 249 G HA3 0.581 4.541 3.960 0.001 0.000 0.293 249 G C -1.676 173.424 174.900 0.333 0.000 1.467 249 G CA -0.617 44.379 45.100 -0.173 0.000 0.804 249 G HN 0.655 nan 8.290 nan 0.000 0.535 250 M N 1.564 121.340 119.600 0.294 0.000 2.383 250 M HA 0.437 4.917 4.480 0.001 0.000 0.325 250 M C -2.510 173.834 176.300 0.074 0.000 1.092 250 M CA -2.580 52.834 55.300 0.191 0.000 0.961 250 M CB 1.786 34.423 32.600 0.062 0.000 1.672 250 M HN 0.342 nan 8.290 nan 0.000 0.438 251 P HA 0.188 nan 4.420 nan 0.000 0.274 251 P C -0.434 176.854 177.300 -0.020 0.000 1.231 251 P CA -0.323 62.839 63.100 0.103 0.000 0.790 251 P CB 0.612 32.551 31.700 0.399 0.000 0.951 252 c N 1.826 120.381 118.600 -0.077 0.000 2.689 252 c HA 0.266 4.837 4.570 0.001 0.000 0.409 252 c C 1.508 175.609 174.090 0.019 0.000 1.293 252 c CA 1.075 57.376 56.329 -0.048 0.000 2.136 252 c CB -0.843 41.628 42.510 -0.066 0.000 2.719 252 c HN 1.015 nan 8.230 nan 0.000 0.644 253 T N 0.000 114.559 114.554 0.009 0.000 3.816 253 T HA 0.000 4.350 4.350 0.001 0.000 0.228 253 T CA 0.000 62.117 62.100 0.029 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