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 2ehp_1_A DATA FIRST_RESID 3 DATA SEQUENCE AIFTHEGKVE GVPGNYPLTA ENLFRIGLAL CTLWILDKEI EEPTLSIPET DATA SEQUENCE NFVTLALSVG FXNAGGSVNV GKGGDIKLFL QKGEIYVLEF QPLSETDIKK DATA SEQUENCE LESILFGRAP IPKKTGEDIG SFKC 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.793 177.584 0.348 0.000 1.274 3 A CA 0.000 52.216 52.037 0.298 0.000 0.836 3 A CB 0.000 19.102 19.000 0.170 0.000 0.831 4 I N -0.203 120.555 120.570 0.313 0.000 3.194 4 I HA 0.242 4.440 4.170 0.047 0.000 0.271 4 I C -0.137 175.875 176.117 -0.176 0.000 1.150 4 I CA 0.464 61.762 61.300 -0.005 0.000 1.440 4 I CB 0.129 38.064 38.000 -0.108 0.000 1.276 4 I HN 0.542 nan 8.210 nan 0.000 0.457 5 F N 1.785 121.834 119.950 0.164 0.000 2.421 5 F HA 0.285 4.839 4.527 0.044 0.000 0.337 5 F C 1.099 176.963 175.800 0.108 0.000 1.105 5 F CA -0.914 57.166 58.000 0.133 0.000 1.049 5 F CB 1.187 40.271 39.000 0.141 0.000 1.139 5 F HN -0.082 nan 8.300 nan 0.000 0.479 6 T N -1.983 112.731 114.554 0.267 0.000 2.788 6 T HA 0.236 4.614 4.350 0.047 0.000 0.280 6 T C 1.365 176.164 174.700 0.165 0.000 0.984 6 T CA 0.287 62.490 62.100 0.171 0.000 0.972 6 T CB 0.350 69.291 68.868 0.122 0.000 1.039 6 T HN 0.785 nan 8.240 nan 0.000 0.530 7 H N -0.683 118.453 119.070 0.110 0.000 2.457 7 H HA 0.085 4.669 4.556 0.047 0.000 0.294 7 H C 1.819 177.192 175.328 0.076 0.000 1.064 7 H CA 1.673 57.771 56.048 0.083 0.000 1.330 7 H CB -0.638 29.159 29.762 0.059 0.000 1.395 7 H HN 0.805 nan 8.280 nan 0.000 0.541 8 E N -0.458 119.791 120.200 0.082 0.000 2.476 8 E HA 0.290 4.669 4.350 0.047 0.000 0.191 8 E C 1.603 178.259 176.600 0.093 0.000 1.064 8 E CA 0.490 56.930 56.400 0.068 0.000 0.866 8 E CB 0.053 29.784 29.700 0.052 0.000 0.952 8 E HN 0.808 nan 8.360 nan 0.000 0.492 9 G N 1.297 110.182 108.800 0.142 0.000 2.198 9 G HA2 -0.336 3.652 3.960 0.047 0.000 0.257 9 G HA3 -0.336 3.652 3.960 0.047 0.000 0.257 9 G C -0.164 174.931 174.900 0.326 0.000 1.042 9 G CA 0.518 45.737 45.100 0.198 0.000 0.791 9 G HN 0.281 nan 8.290 nan 0.000 0.502 10 K N -1.132 119.447 120.400 0.299 0.000 2.306 10 K HA 0.807 5.155 4.320 0.047 0.000 0.236 10 K C -0.550 176.158 176.600 0.181 0.000 1.013 10 K CA -1.157 55.269 56.287 0.232 0.000 0.857 10 K CB 2.763 35.326 32.500 0.106 0.000 1.214 10 K HN 0.074 nan 8.250 nan 0.000 0.449 11 V N 1.884 121.830 119.914 0.053 0.000 2.409 11 V HA 0.264 4.412 4.120 0.047 0.000 0.291 11 V C -0.657 175.419 176.094 -0.030 0.000 1.020 11 V CA -0.654 61.595 62.300 -0.084 0.000 0.848 11 V CB 1.069 32.781 31.823 -0.186 0.000 0.990 11 V HN 0.900 nan 8.190 nan 0.000 0.430 12 E N 3.662 123.850 120.200 -0.020 0.000 2.343 12 E HA 0.930 5.308 4.350 0.047 0.000 0.270 12 E C -0.213 176.393 176.600 0.010 0.000 0.895 12 E CA -0.847 55.564 56.400 0.019 0.000 0.767 12 E CB 2.992 32.716 29.700 0.039 0.000 1.248 12 E HN 0.853 nan 8.360 nan 0.000 0.440 13 G N 0.038 108.860 108.800 0.036 0.000 2.317 13 G HA2 0.282 4.270 3.960 0.047 0.000 0.293 13 G HA3 0.282 4.270 3.960 0.047 0.000 0.293 13 G C -1.555 173.348 174.900 0.006 0.000 1.287 13 G CA -0.625 44.486 45.100 0.017 0.000 0.850 13 G HN 0.429 nan 8.290 nan 0.000 0.515 14 V N 2.073 121.974 119.914 -0.023 0.000 2.406 14 V HA 0.398 4.547 4.120 0.047 0.000 0.272 14 V C -1.898 174.112 176.094 -0.139 0.000 1.043 14 V CA -1.187 61.067 62.300 -0.078 0.000 0.915 14 V CB 1.433 33.228 31.823 -0.047 0.000 0.988 14 V HN 0.514 nan 8.190 nan 0.000 0.466 15 P HA 0.122 nan 4.420 nan 0.000 0.260 15 P C 1.021 178.204 177.300 -0.194 0.000 1.172 15 P CA 1.745 64.686 63.100 -0.265 0.000 0.760 15 P CB 0.382 31.772 31.700 -0.518 0.000 0.773 16 G N 2.428 111.203 108.800 -0.040 0.000 2.279 16 G HA2 -0.197 3.792 3.960 0.047 0.000 0.223 16 G HA3 -0.197 3.792 3.960 0.047 0.000 0.223 16 G C 0.275 175.183 174.900 0.014 0.000 1.015 16 G CA -0.428 44.609 45.100 -0.106 0.000 0.621 16 G HN 0.529 nan 8.290 nan 0.000 0.506 17 N N -0.065 118.642 118.700 0.012 0.000 2.456 17 N HA 0.506 5.274 4.740 0.047 0.000 0.296 17 N C -0.370 175.197 175.510 0.095 0.000 1.102 17 N CA -0.590 52.495 53.050 0.058 0.000 0.924 17 N CB 0.996 39.504 38.487 0.035 0.000 1.186 17 N HN 0.255 nan 8.380 nan 0.000 0.492 18 Y N 3.235 123.554 120.300 0.031 0.000 2.811 18 Y HA -0.000 4.579 4.550 0.048 0.000 0.334 18 Y C -0.899 175.019 175.900 0.030 0.000 1.247 18 Y CA -0.476 57.646 58.100 0.037 0.000 1.526 18 Y CB 0.711 39.196 38.460 0.041 0.000 1.284 18 Y HN 0.509 nan 8.280 nan 0.000 0.586 19 P HA -0.006 nan 4.420 nan 0.000 0.249 19 P C -0.035 177.003 177.300 -0.436 0.000 1.229 19 P CA 0.829 63.323 63.100 -1.011 0.000 0.788 19 P CB 0.139 31.373 31.700 -0.777 0.000 1.072 20 L N 0.743 121.861 121.223 -0.174 0.000 2.928 20 L HA 0.166 4.534 4.340 0.047 0.000 0.236 20 L C 0.928 177.860 176.870 0.102 0.000 1.290 20 L CA -0.258 54.562 54.840 -0.033 0.000 1.099 20 L CB -0.700 41.358 42.059 -0.000 0.000 1.437 20 L HN -0.018 nan 8.230 nan 0.000 0.493 21 T N -3.983 110.619 114.554 0.080 0.000 2.849 21 T HA 0.431 4.809 4.350 0.047 0.000 0.284 21 T C 1.443 176.244 174.700 0.168 0.000 1.004 21 T CA -0.043 62.169 62.100 0.187 0.000 1.021 21 T CB 2.368 71.346 68.868 0.182 0.000 1.013 21 T HN 0.173 nan 8.240 nan 0.000 0.527 22 A N 0.569 123.538 122.820 0.248 0.000 1.908 22 A HA -0.094 4.255 4.320 0.047 0.000 0.218 22 A C 2.275 179.896 177.584 0.061 0.000 1.181 22 A CA 1.958 54.029 52.037 0.057 0.000 0.627 22 A CB -1.136 17.944 19.000 0.134 0.000 0.818 22 A HN 0.951 nan 8.150 nan 0.000 0.445 23 E N 0.364 120.622 120.200 0.097 0.000 2.077 23 E HA -0.193 4.185 4.350 0.047 0.000 0.193 23 E C 1.853 178.563 176.600 0.183 0.000 0.989 23 E CA 1.740 58.215 56.400 0.125 0.000 0.800 23 E CB -0.392 29.367 29.700 0.099 0.000 0.746 23 E HN 0.619 nan 8.360 nan 0.000 0.452 24 N N -0.710 118.064 118.700 0.124 0.000 2.216 24 N HA -0.035 4.733 4.740 0.047 0.000 0.183 24 N C 1.685 177.198 175.510 0.004 0.000 1.017 24 N CA 0.946 54.031 53.050 0.057 0.000 0.861 24 N CB -0.100 38.357 38.487 -0.051 0.000 0.986 24 N HN 0.189 nan 8.380 nan 0.000 0.428 25 L N -0.747 120.478 121.223 0.004 0.000 2.093 25 L HA -0.098 4.271 4.340 0.047 0.000 0.208 25 L C 1.982 178.874 176.870 0.036 0.000 1.085 25 L CA 0.863 55.696 54.840 -0.011 0.000 0.755 25 L CB -0.524 41.496 42.059 -0.064 0.000 0.904 25 L HN 0.211 nan 8.230 nan 0.000 0.435 26 F N 1.010 120.925 119.950 -0.058 0.000 2.095 26 F HA -0.232 4.326 4.527 0.051 0.000 0.298 26 F C 2.656 178.446 175.800 -0.017 0.000 1.104 26 F CA 1.566 59.546 58.000 -0.034 0.000 1.232 26 F CB -0.204 38.775 39.000 -0.034 0.000 0.987 26 F HN -0.131 nan 8.300 nan 0.000 0.475 27 R N 0.349 120.807 120.500 -0.071 0.000 2.092 27 R HA -0.093 4.276 4.340 0.047 0.000 0.231 27 R C 2.322 178.513 176.300 -0.181 0.000 1.119 27 R CA 1.813 57.802 56.100 -0.186 0.000 0.970 27 R CB -0.573 29.718 30.300 -0.015 0.000 0.864 27 R HN 0.392 nan 8.270 nan 0.000 0.440 28 I N 0.140 120.644 120.570 -0.110 0.000 2.226 28 I HA -0.180 4.018 4.170 0.047 0.000 0.245 28 I C 2.547 178.607 176.117 -0.095 0.000 1.100 28 I CA 1.457 62.711 61.300 -0.077 0.000 1.374 28 I CB -0.632 37.342 38.000 -0.043 0.000 1.057 28 I HN 0.299 nan 8.210 nan 0.000 0.413 29 G N 0.947 109.690 108.800 -0.095 0.000 2.418 29 G HA2 -0.255 3.733 3.960 0.047 0.000 0.217 29 G HA3 -0.255 3.733 3.960 0.047 0.000 0.217 29 G C 1.654 176.495 174.900 -0.098 0.000 1.158 29 G CA 0.518 45.608 45.100 -0.016 0.000 0.771 29 G HN 0.230 nan 8.290 nan 0.000 0.545 30 L N 1.275 122.311 121.223 -0.312 0.000 2.017 30 L HA 0.091 4.459 4.340 0.047 0.000 0.208 30 L C 3.125 179.864 176.870 -0.218 0.000 1.073 30 L CA 2.205 56.832 54.840 -0.354 0.000 0.745 30 L CB -0.592 41.160 42.059 -0.513 0.000 0.894 30 L HN 0.241 nan 8.230 nan 0.000 0.432 31 A N -0.848 121.879 122.820 -0.155 0.000 1.902 31 A HA -0.158 4.190 4.320 0.047 0.000 0.217 31 A C 2.266 179.834 177.584 -0.027 0.000 1.181 31 A CA 1.836 53.827 52.037 -0.077 0.000 0.623 31 A CB -0.841 18.133 19.000 -0.043 0.000 0.818 31 A HN 0.475 nan 8.150 nan 0.000 0.443 32 L N -1.016 120.194 121.223 -0.021 0.000 2.017 32 L HA -0.255 4.113 4.340 0.047 0.000 0.208 32 L C 2.854 179.792 176.870 0.114 0.000 1.073 32 L CA 1.613 56.492 54.840 0.065 0.000 0.745 32 L CB -0.625 41.419 42.059 -0.024 0.000 0.894 32 L HN 0.656 nan 8.230 nan 0.000 0.432 33 C N -0.398 118.794 119.300 -0.181 0.000 2.429 33 C HA -0.169 4.319 4.460 0.047 0.000 0.277 33 C C 2.961 177.849 174.990 -0.171 0.000 1.262 33 C CA 1.688 60.386 59.018 -0.535 0.000 1.733 33 C CB -0.729 26.310 27.740 -1.169 0.000 2.010 33 C HN 0.539 nan 8.230 nan 0.000 0.483 34 T N 1.221 115.697 114.554 -0.130 0.000 2.720 34 T HA -0.191 4.187 4.350 0.047 0.000 0.268 34 T C 1.582 176.287 174.700 0.008 0.000 1.037 34 T CA 1.743 63.804 62.100 -0.065 0.000 1.144 34 T CB -0.458 68.368 68.868 -0.070 0.000 0.864 34 T HN 0.536 nan 8.240 nan 0.000 0.444 35 L N 0.004 121.266 121.223 0.066 0.000 2.046 35 L HA 0.011 4.379 4.340 0.047 0.000 0.208 35 L C 2.210 179.122 176.870 0.069 0.000 1.077 35 L CA 1.648 56.530 54.840 0.071 0.000 0.747 35 L CB -0.680 41.455 42.059 0.126 0.000 0.896 35 L HN 0.414 nan 8.230 nan 0.000 0.432 36 W N -0.308 120.962 121.300 -0.050 0.000 2.363 36 W HA -0.194 4.484 4.660 0.030 0.000 0.296 36 W C 2.412 178.908 176.519 -0.039 0.000 1.212 36 W CA 1.501 58.831 57.345 -0.025 0.000 1.260 36 W CB -0.058 29.411 29.460 0.014 0.000 1.131 36 W HN 0.239 nan 8.180 nan 0.000 0.530 37 I N -0.151 120.494 120.570 0.124 0.000 2.193 37 I HA -0.322 3.877 4.170 0.047 0.000 0.240 37 I C 2.333 178.446 176.117 -0.007 0.000 1.084 37 I CA 1.136 62.459 61.300 0.039 0.000 1.365 37 I CB -0.793 37.206 38.000 -0.002 0.000 1.064 37 I HN -0.156 nan 8.210 nan 0.000 0.410 38 L N 0.003 121.214 121.223 -0.021 0.000 2.095 38 L HA -0.159 4.209 4.340 0.047 0.000 0.204 38 L C 2.067 178.900 176.870 -0.062 0.000 1.080 38 L CA 1.445 56.263 54.840 -0.037 0.000 0.759 38 L CB -0.520 41.520 42.059 -0.032 0.000 0.914 38 L HN 0.269 nan 8.230 nan 0.000 0.439 39 D N 0.002 120.346 120.400 -0.094 0.000 2.201 39 D HA -0.098 4.570 4.640 0.047 0.000 0.209 39 D C 1.838 178.029 176.300 -0.182 0.000 0.961 39 D CA 0.866 54.785 54.000 -0.136 0.000 0.861 39 D CB 0.326 41.027 40.800 -0.165 0.000 0.997 39 D HN 0.063 nan 8.370 nan 0.000 0.486 40 K N 0.279 120.530 120.400 -0.249 0.000 2.374 40 K HA 0.130 4.478 4.320 0.047 0.000 0.196 40 K C -0.266 176.252 176.600 -0.138 0.000 1.023 40 K CA 0.099 56.220 56.287 -0.277 0.000 1.103 40 K CB 0.560 32.718 32.500 -0.570 0.000 0.848 40 K HN 0.102 nan 8.250 nan 0.000 0.528 41 E N 0.924 121.074 120.200 -0.083 0.000 2.440 41 E HA -0.215 4.164 4.350 0.047 0.000 0.246 41 E C -0.677 175.924 176.600 0.002 0.000 1.165 41 E CA 0.426 56.806 56.400 -0.034 0.000 0.726 41 E CB -1.551 28.128 29.700 -0.035 0.000 1.271 41 E HN 0.418 nan 8.360 nan 0.000 0.397 42 I N 1.039 121.633 120.570 0.039 0.000 2.307 42 I HA 0.055 4.253 4.170 0.047 0.000 0.287 42 I C 1.626 177.798 176.117 0.091 0.000 1.054 42 I CA -0.266 61.096 61.300 0.103 0.000 1.218 42 I CB 0.776 38.922 38.000 0.244 0.000 1.398 42 I HN 0.100 nan 8.210 nan 0.000 0.475 43 E N 4.116 124.348 120.200 0.054 0.000 2.085 43 E HA -0.156 4.223 4.350 0.047 0.000 0.194 43 E C 0.010 176.629 176.600 0.030 0.000 0.994 43 E CA 1.090 57.509 56.400 0.032 0.000 0.801 43 E CB 0.211 29.924 29.700 0.021 0.000 0.743 43 E HN 0.515 nan 8.360 nan 0.000 0.453 44 E N 0.831 121.059 120.200 0.047 0.000 2.916 44 E HA 0.250 4.628 4.350 0.047 0.000 0.217 44 E C -2.478 174.166 176.600 0.074 0.000 1.100 44 E CA -1.950 54.475 56.400 0.041 0.000 0.891 44 E CB 1.108 30.828 29.700 0.035 0.000 1.311 44 E HN 0.094 nan 8.360 nan 0.000 0.421 45 P HA 0.084 nan 4.420 nan 0.000 0.269 45 P C -0.457 176.988 177.300 0.241 0.000 1.209 45 P CA 0.126 63.319 63.100 0.154 0.000 0.776 45 P CB 0.738 32.510 31.700 0.120 0.000 0.876 46 T N 3.003 117.647 114.554 0.150 0.000 2.841 46 T HA 0.473 4.851 4.350 0.047 0.000 0.285 46 T C -0.704 173.872 174.700 -0.206 0.000 0.991 46 T CA -0.403 61.727 62.100 0.051 0.000 0.966 46 T CB 0.648 69.506 68.868 -0.016 0.000 0.962 46 T HN 0.161 nan 8.240 nan 0.000 0.438 47 L N 2.976 123.909 121.223 -0.482 0.000 2.307 47 L HA 0.785 5.153 4.340 0.047 0.000 0.284 47 L C -0.121 176.489 176.870 -0.433 0.000 1.023 47 L CA -0.104 54.286 54.840 -0.750 0.000 0.810 47 L CB 1.827 42.996 42.059 -1.483 0.000 1.231 47 L HN 0.581 nan 8.230 nan 0.000 0.423 48 S N 6.006 121.504 115.700 -0.337 0.000 2.456 48 S HA 0.686 5.184 4.470 0.047 0.000 0.316 48 S C -0.447 174.001 174.600 -0.252 0.000 1.089 48 S CA -0.814 57.225 58.200 -0.268 0.000 1.101 48 S CB 0.229 63.295 63.200 -0.224 0.000 0.995 48 S HN 0.613 nan 8.310 nan 0.000 0.468 49 I N 3.372 123.810 120.570 -0.219 0.000 2.562 49 I HA 0.620 4.818 4.170 0.047 0.000 0.301 49 I C -1.905 174.114 176.117 -0.163 0.000 1.003 49 I CA -2.735 58.464 61.300 -0.169 0.000 1.127 49 I CB 2.121 40.071 38.000 -0.082 0.000 1.304 49 I HN 0.368 nan 8.210 nan 0.000 0.446 50 P HA -0.068 nan 4.420 nan 0.000 0.220 50 P C -0.184 177.066 177.300 -0.084 0.000 1.152 50 P CA 1.330 64.341 63.100 -0.150 0.000 0.812 50 P CB 0.252 31.848 31.700 -0.173 0.000 0.792 51 E N -1.609 118.564 120.200 -0.045 0.000 2.439 51 E HA 0.373 4.752 4.350 0.047 0.000 0.279 51 E C -1.255 175.372 176.600 0.045 0.000 1.077 51 E CA -0.952 55.447 56.400 -0.002 0.000 0.849 51 E CB 0.562 30.259 29.700 -0.004 0.000 1.408 51 E HN -0.205 nan 8.360 nan 0.000 0.457 52 T N 0.179 114.775 114.554 0.070 0.000 2.801 52 T HA 0.601 4.979 4.350 0.047 0.000 0.306 52 T C -0.618 174.128 174.700 0.077 0.000 1.020 52 T CA -0.634 61.523 62.100 0.094 0.000 0.948 52 T CB -0.287 68.648 68.868 0.112 0.000 0.962 52 T HN 0.606 nan 8.240 nan 0.000 0.465 53 N N 1.797 120.549 118.700 0.086 0.000 2.972 53 N HA 0.395 5.163 4.740 0.047 0.000 0.262 53 N C 0.251 175.842 175.510 0.134 0.000 1.478 53 N CA -1.392 51.732 53.050 0.124 0.000 0.841 53 N CB 0.326 38.912 38.487 0.166 0.000 1.512 53 N HN 0.233 nan 8.380 nan 0.000 0.548 54 F N 0.607 120.575 119.950 0.029 0.000 2.065 54 F HA -0.163 4.395 4.527 0.051 0.000 0.298 54 F C 1.523 177.336 175.800 0.021 0.000 1.112 54 F CA 1.813 59.818 58.000 0.007 0.000 1.212 54 F CB -0.282 38.707 39.000 -0.020 0.000 0.975 54 F HN 0.245 nan 8.300 nan 0.000 0.476 55 V N 0.516 120.468 119.914 0.064 0.000 2.295 55 V HA -0.338 3.810 4.120 0.047 0.000 0.246 55 V C 2.662 178.716 176.094 -0.066 0.000 1.049 55 V CA 2.522 64.797 62.300 -0.041 0.000 1.024 55 V CB -1.448 30.476 31.823 0.168 0.000 0.648 55 V HN 0.669 nan 8.190 nan 0.000 0.447 56 T N -1.635 112.925 114.554 0.010 0.000 2.867 56 T HA -0.082 4.297 4.350 0.047 0.000 0.268 56 T C 1.835 176.539 174.700 0.006 0.000 1.057 56 T CA 1.326 63.435 62.100 0.016 0.000 1.136 56 T CB -0.385 68.505 68.868 0.038 0.000 0.874 56 T HN 0.369 nan 8.240 nan 0.000 0.466 57 L N 0.687 121.885 121.223 -0.042 0.000 2.179 57 L HA 0.191 4.559 4.340 0.047 0.000 0.208 57 L C 3.336 180.143 176.870 -0.106 0.000 1.096 57 L CA 0.920 55.716 54.840 -0.073 0.000 0.779 57 L CB -0.734 41.254 42.059 -0.118 0.000 0.922 57 L HN 0.373 nan 8.230 nan 0.000 0.443 58 A N 0.225 122.910 122.820 -0.224 0.000 1.902 58 A HA -0.220 4.128 4.320 0.047 0.000 0.217 58 A C 2.217 179.785 177.584 -0.027 0.000 1.181 58 A CA 1.526 53.442 52.037 -0.202 0.000 0.623 58 A CB -0.617 18.109 19.000 -0.457 0.000 0.818 58 A HN 0.312 nan 8.150 nan 0.000 0.443 59 L N -0.032 121.176 121.223 -0.026 0.000 2.046 59 L HA -0.116 4.252 4.340 0.047 0.000 0.208 59 L C 2.560 179.480 176.870 0.083 0.000 1.077 59 L CA 2.477 57.342 54.840 0.042 0.000 0.747 59 L CB -0.490 41.616 42.059 0.078 0.000 0.896 59 L HN 0.298 nan 8.230 nan 0.000 0.432 60 S N -1.207 114.546 115.700 0.089 0.000 2.368 60 S HA -0.167 4.331 4.470 0.047 0.000 0.225 60 S C 1.965 176.677 174.600 0.187 0.000 1.030 60 S CA 1.396 59.692 58.200 0.161 0.000 0.999 60 S CB -0.460 62.886 63.200 0.242 0.000 0.844 60 S HN 0.341 nan 8.310 nan 0.000 0.459 61 V N 1.656 121.653 119.914 0.138 0.000 2.343 61 V HA -0.159 3.989 4.120 0.047 0.000 0.247 61 V C 2.598 178.838 176.094 0.242 0.000 1.051 61 V CA 1.978 64.387 62.300 0.182 0.000 1.036 61 V CB -1.449 30.476 31.823 0.170 0.000 0.654 61 V HN 0.594 nan 8.190 nan 0.000 0.451 62 G N -1.200 107.692 108.800 0.154 0.000 2.402 62 G HA2 -0.184 3.804 3.960 0.047 0.000 0.216 62 G HA3 -0.184 3.804 3.960 0.047 0.000 0.216 62 G C 0.711 175.512 174.900 -0.165 0.000 1.162 62 G CA 0.239 45.142 45.100 -0.329 0.000 0.777 62 G HN 0.392 nan 8.290 nan 0.000 0.539 66 A N 0.179 122.912 122.820 -0.144 0.000 2.275 66 A HA 0.610 4.958 4.320 0.047 0.000 0.212 66 A C 1.412 178.892 177.584 -0.173 0.000 1.201 66 A CA 1.249 53.178 52.037 -0.180 0.000 0.843 66 A CB -0.202 18.634 19.000 -0.274 0.000 0.873 66 A HN 0.708 nan 8.150 nan 0.000 0.492 67 G N -1.998 106.718 108.800 -0.140 0.000 2.201 67 G HA2 -0.006 3.982 3.960 0.047 0.000 0.212 67 G HA3 -0.006 3.982 3.960 0.047 0.000 0.212 67 G C 0.685 175.516 174.900 -0.115 0.000 0.994 67 G CA 0.070 45.110 45.100 -0.101 0.000 0.644 67 G HN 1.302 nan 8.290 nan 0.000 0.508 68 G N -0.137 108.520 108.800 -0.238 0.000 2.504 68 G HA2 0.604 4.593 3.960 0.047 0.000 0.288 68 G HA3 0.604 4.593 3.960 0.047 0.000 0.288 68 G C -0.017 174.976 174.900 0.155 0.000 1.182 68 G CA 0.678 45.682 45.100 -0.160 0.000 0.894 68 G HN 0.731 nan 8.290 nan 0.000 0.521 69 S N -1.701 114.154 115.700 0.259 0.000 2.621 69 S HA 0.719 5.217 4.470 0.047 0.000 0.302 69 S C -0.475 174.209 174.600 0.140 0.000 1.093 69 S CA -0.492 57.816 58.200 0.180 0.000 1.017 69 S CB 1.955 65.202 63.200 0.078 0.000 1.077 69 S HN 0.507 nan 8.310 nan 0.000 0.517 70 V N 2.560 122.476 119.914 0.003 0.000 2.876 70 V HA 0.642 4.790 4.120 0.047 0.000 0.312 70 V C -0.901 174.931 176.094 -0.436 0.000 1.085 70 V CA -1.018 61.166 62.300 -0.194 0.000 0.945 70 V CB 1.970 33.752 31.823 -0.067 0.000 1.017 70 V HN 1.037 nan 8.190 nan 0.000 0.428 71 N N 1.382 119.815 118.700 -0.445 0.000 2.357 71 N HA 0.672 5.441 4.740 0.047 0.000 0.284 71 N C -1.579 173.683 175.510 -0.413 0.000 1.236 71 N CA -0.796 51.967 53.050 -0.478 0.000 0.774 71 N CB 2.193 40.512 38.487 -0.281 0.000 1.534 71 N HN 0.286 nan 8.380 nan 0.000 0.478 72 V N 0.913 120.616 119.914 -0.352 0.000 2.350 72 V HA 0.627 4.775 4.120 0.047 0.000 0.276 72 V C 1.381 177.381 176.094 -0.156 0.000 1.028 72 V CA 0.409 62.583 62.300 -0.210 0.000 0.860 72 V CB -0.071 31.678 31.823 -0.123 0.000 0.990 72 V HN 1.155 nan 8.190 nan 0.000 0.453 73 G N 4.891 113.600 108.800 -0.152 0.000 2.347 73 G HA2 -0.274 3.715 3.960 0.047 0.000 0.247 73 G HA3 -0.274 3.715 3.960 0.047 0.000 0.247 73 G C 0.655 175.480 174.900 -0.124 0.000 1.037 73 G CA 0.617 45.639 45.100 -0.130 0.000 0.622 73 G HN 0.580 nan 8.290 nan 0.000 0.521 74 K N 0.599 120.922 120.400 -0.128 0.000 2.774 74 K HA 0.496 4.844 4.320 0.047 0.000 0.297 74 K C 1.462 177.996 176.600 -0.110 0.000 1.044 74 K CA -0.072 56.151 56.287 -0.107 0.000 1.011 74 K CB -0.148 32.290 32.500 -0.104 0.000 1.214 74 K HN 0.353 nan 8.250 nan 0.000 0.477 75 G N -1.534 107.212 108.800 -0.088 0.000 2.583 75 G HA2 0.605 4.593 3.960 0.047 0.000 0.280 75 G HA3 0.605 4.593 3.960 0.047 0.000 0.280 75 G C -0.450 174.395 174.900 -0.091 0.000 1.376 75 G CA -0.161 44.892 45.100 -0.078 0.000 1.043 75 G HN 0.655 nan 8.290 nan 0.000 0.538 76 G N -2.162 106.597 108.800 -0.068 0.000 2.324 76 G HA2 0.309 4.297 3.960 0.047 0.000 0.293 76 G HA3 0.309 4.297 3.960 0.047 0.000 0.293 76 G C -0.277 174.597 174.900 -0.044 0.000 1.297 76 G CA 0.088 45.142 45.100 -0.077 0.000 0.853 76 G HN 0.323 nan 8.290 nan 0.000 0.535 77 D N -0.674 119.690 120.400 -0.059 0.000 2.213 77 D HA 0.095 4.764 4.640 0.047 0.000 0.205 77 D C 0.889 177.128 176.300 -0.101 0.000 0.961 77 D CA 1.236 55.243 54.000 0.012 0.000 0.853 77 D CB 0.763 41.591 40.800 0.047 0.000 0.967 77 D HN 0.300 nan 8.370 nan 0.000 0.496 78 I N 0.317 120.696 120.570 -0.319 0.000 2.582 78 I HA 0.266 4.464 4.170 0.047 0.000 0.292 78 I C -0.291 175.697 176.117 -0.215 0.000 1.066 78 I CA -0.857 60.231 61.300 -0.353 0.000 1.053 78 I CB 2.865 40.424 38.000 -0.735 0.000 1.241 78 I HN -0.371 nan 8.210 nan 0.000 0.421 79 K N 5.363 125.726 120.400 -0.062 0.000 2.324 79 K HA 0.595 4.943 4.320 0.047 0.000 0.253 79 K C -1.726 174.843 176.600 -0.051 0.000 0.932 79 K CA -0.756 55.464 56.287 -0.113 0.000 0.799 79 K CB 2.323 34.743 32.500 -0.133 0.000 1.154 79 K HN 0.494 nan 8.250 nan 0.000 0.425 80 L N 4.654 125.764 121.223 -0.189 0.000 2.289 80 L HA 0.500 4.868 4.340 0.047 0.000 0.285 80 L C -1.673 174.968 176.870 -0.383 0.000 1.049 80 L CA 0.105 54.808 54.840 -0.229 0.000 0.804 80 L CB 0.496 42.444 42.059 -0.186 0.000 1.195 80 L HN 0.525 nan 8.230 nan 0.000 0.428 81 F N 5.796 125.604 119.950 -0.238 0.000 2.458 81 F HA 0.612 5.168 4.527 0.048 0.000 0.336 81 F C -0.481 175.199 175.800 -0.200 0.000 1.114 81 F CA -0.515 57.383 58.000 -0.171 0.000 0.987 81 F CB 1.863 40.785 39.000 -0.130 0.000 1.130 81 F HN 0.364 nan 8.300 nan 0.000 0.458 82 L N 3.983 125.191 121.223 -0.024 0.000 2.409 82 L HA 0.455 4.823 4.340 0.047 0.000 0.272 82 L C -1.057 175.750 176.870 -0.105 0.000 0.980 82 L CA -0.362 54.428 54.840 -0.083 0.000 0.826 82 L CB 1.873 43.866 42.059 -0.109 0.000 1.268 82 L HN 0.642 nan 8.230 nan 0.000 0.407 83 Q N 4.500 124.224 119.800 -0.128 0.000 2.333 83 Q HA 0.451 4.819 4.340 0.047 0.000 0.265 83 Q C -1.064 174.745 176.000 -0.319 0.000 0.989 83 Q CA -0.654 55.057 55.803 -0.154 0.000 0.842 83 Q CB 1.308 29.998 28.738 -0.080 0.000 1.262 83 Q HN 0.644 nan 8.270 nan 0.000 0.451 84 K N 1.498 121.643 120.400 -0.424 0.000 2.177 84 K HA 0.852 5.200 4.320 0.047 0.000 0.238 84 K C -0.064 176.367 176.600 -0.280 0.000 1.015 84 K CA -0.239 55.600 56.287 -0.748 0.000 0.922 84 K CB 1.551 33.606 32.500 -0.741 0.000 1.127 84 K HN 0.871 nan 8.250 nan 0.000 0.469 85 G N 0.357 109.108 108.800 -0.082 0.000 2.339 85 G HA2 -0.142 3.846 3.960 0.047 0.000 0.275 85 G HA3 -0.142 3.846 3.960 0.047 0.000 0.275 85 G C 0.047 175.079 174.900 0.221 0.000 1.323 85 G CA -0.300 44.848 45.100 0.080 0.000 0.927 85 G HN 0.516 nan 8.290 nan 0.000 0.486 86 E N -0.444 119.836 120.200 0.132 0.000 2.110 86 E HA 0.029 4.407 4.350 0.047 0.000 0.193 86 E C 0.978 177.658 176.600 0.133 0.000 0.988 86 E CA 1.220 57.686 56.400 0.111 0.000 0.804 86 E CB -0.113 29.624 29.700 0.062 0.000 0.745 86 E HN 0.449 nan 8.360 nan 0.000 0.458 87 I N 1.637 122.301 120.570 0.156 0.000 2.411 87 I HA 0.149 4.348 4.170 0.047 0.000 0.284 87 I C -0.871 175.397 176.117 0.252 0.000 1.012 87 I CA -1.042 60.352 61.300 0.157 0.000 1.119 87 I CB 0.904 38.957 38.000 0.088 0.000 1.261 87 I HN -0.082 nan 8.210 nan 0.000 0.448 88 Y N 5.450 125.753 120.300 0.005 0.000 2.346 88 Y HA 0.312 4.890 4.550 0.046 0.000 0.330 88 Y C 0.331 176.225 175.900 -0.010 0.000 1.178 88 Y CA -0.585 57.515 58.100 0.001 0.000 1.331 88 Y CB 1.037 39.502 38.460 0.008 0.000 1.253 88 Y HN 0.153 nan 8.280 nan 0.000 0.529 89 V N 5.624 125.586 119.914 0.080 0.000 2.443 89 V HA 0.328 4.477 4.120 0.047 0.000 0.293 89 V C -0.782 175.302 176.094 -0.017 0.000 1.021 89 V CA -0.893 61.425 62.300 0.029 0.000 0.848 89 V CB 1.410 33.239 31.823 0.010 0.000 0.998 89 V HN 0.386 nan 8.190 nan 0.000 0.424 90 L N 4.750 125.948 121.223 -0.041 0.000 2.317 90 L HA 0.639 5.008 4.340 0.047 0.000 0.281 90 L C 0.117 176.868 176.870 -0.199 0.000 1.024 90 L CA 0.050 54.792 54.840 -0.164 0.000 0.810 90 L CB 1.424 43.356 42.059 -0.212 0.000 1.240 90 L HN 0.632 nan 8.230 nan 0.000 0.427 91 E N 2.238 122.268 120.200 -0.283 0.000 2.293 91 E HA 0.578 4.956 4.350 0.047 0.000 0.270 91 E C -1.558 174.870 176.600 -0.286 0.000 0.879 91 E CA -0.585 55.720 56.400 -0.158 0.000 0.756 91 E CB 2.212 31.891 29.700 -0.036 0.000 1.208 91 E HN 0.206 nan 8.360 nan 0.000 0.428 92 F N 1.333 121.403 119.950 0.201 0.000 2.508 92 F HA 0.404 4.958 4.527 0.044 0.000 0.325 92 F C 0.118 176.035 175.800 0.194 0.000 1.090 92 F CA -0.757 57.355 58.000 0.185 0.000 0.945 92 F CB 1.698 40.788 39.000 0.150 0.000 1.156 92 F HN 0.106 nan 8.300 nan 0.000 0.463 93 Q N 3.179 123.217 119.800 0.396 0.000 2.347 93 Q HA 0.345 4.713 4.340 0.047 0.000 0.271 93 Q C -2.608 173.558 176.000 0.277 0.000 1.064 93 Q CA -2.031 53.958 55.803 0.309 0.000 0.800 93 Q CB 2.689 31.639 28.738 0.353 0.000 1.304 93 Q HN 0.275 nan 8.270 nan 0.000 0.438 94 P HA 0.154 nan 4.420 nan 0.000 0.209 94 P C -0.397 177.060 177.300 0.261 0.000 1.843 94 P CA -0.480 62.767 63.100 0.244 0.000 0.985 94 P CB -0.019 31.802 31.700 0.201 0.000 1.904 95 L N 2.050 123.448 121.223 0.292 0.000 2.418 95 L HA 0.168 4.536 4.340 0.047 0.000 0.274 95 L C 0.780 177.723 176.870 0.121 0.000 1.135 95 L CA 0.543 55.535 54.840 0.252 0.000 0.870 95 L CB 0.404 42.642 42.059 0.299 0.000 1.154 95 L HN 0.200 nan 8.230 nan 0.000 0.462 96 S N 2.808 118.542 115.700 0.057 0.000 2.713 96 S HA 0.369 4.867 4.470 0.047 0.000 0.283 96 S C 0.825 175.412 174.600 -0.023 0.000 1.161 96 S CA -0.672 57.535 58.200 0.012 0.000 0.999 96 S CB 1.142 64.336 63.200 -0.009 0.000 1.039 96 S HN 0.633 nan 8.310 nan 0.000 0.548 97 E N 1.018 121.202 120.200 -0.026 0.000 2.153 97 E HA -0.081 4.297 4.350 0.047 0.000 0.194 97 E C 1.944 178.508 176.600 -0.060 0.000 0.988 97 E CA 1.509 57.883 56.400 -0.044 0.000 0.811 97 E CB -0.874 28.813 29.700 -0.023 0.000 0.746 97 E HN 0.806 nan 8.360 nan 0.000 0.466 98 T N 1.570 116.093 114.554 -0.050 0.000 2.777 98 T HA -0.122 4.257 4.350 0.047 0.000 0.266 98 T C 1.276 175.932 174.700 -0.074 0.000 1.040 98 T CA 1.285 63.352 62.100 -0.055 0.000 1.141 98 T CB -0.170 68.667 68.868 -0.052 0.000 0.868 98 T HN 0.103 nan 8.240 nan 0.000 0.444 99 D N 1.099 121.450 120.400 -0.082 0.000 2.117 99 D HA -0.024 4.644 4.640 0.047 0.000 0.197 99 D C 2.087 178.316 176.300 -0.120 0.000 0.987 99 D CA 0.819 54.763 54.000 -0.093 0.000 0.829 99 D CB -0.321 40.441 40.800 -0.063 0.000 0.961 99 D HN 0.371 nan 8.370 nan 0.000 0.460 100 I N 1.032 121.490 120.570 -0.187 0.000 2.226 100 I HA -0.237 3.961 4.170 0.047 0.000 0.245 100 I C 2.226 178.209 176.117 -0.224 0.000 1.100 100 I CA 0.934 62.005 61.300 -0.382 0.000 1.374 100 I CB -0.119 37.578 38.000 -0.504 0.000 1.057 100 I HN -0.099 nan 8.210 nan 0.000 0.413 101 K N 1.292 121.625 120.400 -0.111 0.000 2.057 101 K HA -0.155 4.194 4.320 0.047 0.000 0.207 101 K C 1.974 178.570 176.600 -0.007 0.000 1.049 101 K CA 1.389 57.656 56.287 -0.033 0.000 0.931 101 K CB -0.426 32.060 32.500 -0.023 0.000 0.714 101 K HN 0.380 nan 8.250 nan 0.000 0.440 102 K N 0.745 121.125 120.400 -0.032 0.000 2.097 102 K HA -0.003 4.345 4.320 0.047 0.000 0.205 102 K C 2.313 178.917 176.600 0.007 0.000 1.050 102 K CA 0.777 57.055 56.287 -0.016 0.000 0.938 102 K CB -0.158 32.318 32.500 -0.041 0.000 0.718 102 K HN 0.024 nan 8.250 nan 0.000 0.442 103 L N 1.124 122.343 121.223 -0.008 0.000 2.017 103 L HA -0.214 4.154 4.340 0.047 0.000 0.208 103 L C 2.209 179.141 176.870 0.103 0.000 1.073 103 L CA 1.469 56.331 54.840 0.036 0.000 0.745 103 L CB -0.408 41.664 42.059 0.021 0.000 0.894 103 L HN 0.257 nan 8.230 nan 0.000 0.432 104 E N -0.153 120.139 120.200 0.153 0.000 2.110 104 E HA -0.196 4.182 4.350 0.047 0.000 0.193 104 E C 2.279 179.055 176.600 0.292 0.000 0.988 104 E CA 1.463 58.054 56.400 0.318 0.000 0.804 104 E CB -0.099 29.827 29.700 0.376 0.000 0.745 104 E HN 0.543 nan 8.360 nan 0.000 0.458 105 S N 1.498 117.297 115.700 0.165 0.000 2.382 105 S HA -0.172 4.326 4.470 0.047 0.000 0.228 105 S C 2.190 176.857 174.600 0.110 0.000 1.027 105 S CA 1.321 59.600 58.200 0.132 0.000 0.991 105 S CB -0.658 62.584 63.200 0.070 0.000 0.823 105 S HN 0.476 nan 8.310 nan 0.000 0.469 106 I N -1.757 118.855 120.570 0.071 0.000 3.035 106 I HA 0.236 4.434 4.170 0.047 0.000 0.271 106 I C 2.220 178.339 176.117 0.004 0.000 1.190 106 I CA 0.321 61.642 61.300 0.035 0.000 1.472 106 I CB -0.382 37.623 38.000 0.009 0.000 1.116 106 I HN 0.155 nan 8.210 nan 0.000 0.443 107 L N 0.223 121.426 121.223 -0.034 0.000 2.093 107 L HA -0.036 4.333 4.340 0.047 0.000 0.208 107 L C 1.499 178.180 176.870 -0.314 0.000 1.085 107 L CA 1.458 56.174 54.840 -0.207 0.000 0.755 107 L CB -0.239 41.629 42.059 -0.319 0.000 0.904 107 L HN 0.217 nan 8.230 nan 0.000 0.435 108 F N -0.397 119.602 119.950 0.082 0.000 2.641 108 F HA 0.282 4.838 4.527 0.049 0.000 0.302 108 F C 1.566 177.396 175.800 0.051 0.000 1.098 108 F CA -0.671 57.372 58.000 0.071 0.000 1.318 108 F CB -0.608 38.438 39.000 0.077 0.000 1.035 108 F HN -0.133 nan 8.300 nan 0.000 0.551 109 G N 0.176 109.068 108.800 0.154 0.000 2.716 109 G HA2 0.076 4.064 3.960 0.047 0.000 0.251 109 G HA3 0.076 4.064 3.960 0.047 0.000 0.251 109 G C 0.980 175.934 174.900 0.090 0.000 1.224 109 G CA -0.486 44.678 45.100 0.106 0.000 0.891 109 G HN 0.280 nan 8.290 nan 0.000 0.561 110 R N -0.187 120.353 120.500 0.067 0.000 2.193 110 R HA 0.235 4.603 4.340 0.047 0.000 0.213 110 R C 1.085 177.411 176.300 0.043 0.000 1.055 110 R CA 0.812 56.944 56.100 0.055 0.000 0.995 110 R CB 0.091 30.417 30.300 0.043 0.000 0.893 110 R HN 0.466 nan 8.270 nan 0.000 0.459 111 A N 1.803 124.645 122.820 0.037 0.000 2.356 111 A HA 0.550 4.898 4.320 0.047 0.000 0.323 111 A C -2.315 175.285 177.584 0.027 0.000 1.119 111 A CA -1.713 50.341 52.037 0.029 0.000 0.790 111 A CB 0.659 19.673 19.000 0.022 0.000 1.273 111 A HN -0.066 nan 8.150 nan 0.000 0.452 112 P HA 0.309 nan 4.420 nan 0.000 0.272 112 P C -0.677 176.632 177.300 0.015 0.000 1.223 112 P CA -0.035 63.081 63.100 0.026 0.000 0.784 112 P CB 0.491 32.212 31.700 0.035 0.000 0.923 113 I N 3.054 123.628 120.570 0.007 0.000 2.471 113 I HA 0.110 4.309 4.170 0.047 0.000 0.286 113 I C -1.819 174.293 176.117 -0.009 0.000 1.079 113 I CA -1.935 59.356 61.300 -0.014 0.000 1.398 113 I CB 0.060 38.032 38.000 -0.047 0.000 1.403 113 I HN 0.181 nan 8.210 nan 0.000 0.530 114 P HA 0.110 nan 4.420 nan 0.000 0.266 114 P C -1.084 176.208 177.300 -0.014 0.000 1.195 114 P CA -0.032 63.063 63.100 -0.007 0.000 0.768 114 P CB 0.479 32.171 31.700 -0.012 0.000 0.838 115 K N 2.226 122.630 120.400 0.007 0.000 2.259 115 K HA 0.443 4.792 4.320 0.047 0.000 0.249 115 K C -0.130 176.475 176.600 0.009 0.000 0.942 115 K CA -1.075 55.221 56.287 0.015 0.000 0.816 115 K CB 1.647 34.190 32.500 0.071 0.000 1.155 115 K HN 0.210 nan 8.250 nan 0.000 0.428 116 K N 1.225 121.626 120.400 0.002 0.000 2.090 116 K HA 0.382 4.730 4.320 0.047 0.000 0.249 116 K C 0.212 176.823 176.600 0.018 0.000 0.995 116 K CA -0.356 55.932 56.287 0.001 0.000 0.914 116 K CB 1.540 34.032 32.500 -0.013 0.000 1.057 116 K HN 0.900 nan 8.250 nan 0.000 0.462 117 T N -3.633 110.930 114.554 0.015 0.000 2.865 117 T HA 0.627 5.005 4.350 0.047 0.000 0.294 117 T C 0.687 175.396 174.700 0.015 0.000 1.119 117 T CA -0.053 62.058 62.100 0.019 0.000 1.007 117 T CB 1.772 70.650 68.868 0.017 0.000 1.225 117 T HN 0.700 nan 8.240 nan 0.000 0.515 118 G N 1.892 110.702 108.800 0.016 0.000 2.634 118 G HA2 -0.361 3.628 3.960 0.047 0.000 0.309 118 G HA3 -0.361 3.628 3.960 0.047 0.000 0.309 118 G C 0.911 175.821 174.900 0.015 0.000 1.265 118 G CA 0.911 46.019 45.100 0.014 0.000 0.998 118 G HN 1.362 nan 8.290 nan 0.000 0.551 119 E N 1.088 121.296 120.200 0.013 0.000 2.409 119 E HA -0.069 4.309 4.350 0.047 0.000 0.198 119 E C 1.180 177.788 176.600 0.013 0.000 1.024 119 E CA 1.689 58.097 56.400 0.014 0.000 0.861 119 E CB -0.169 29.538 29.700 0.011 0.000 0.788 119 E HN 0.572 nan 8.360 nan 0.000 0.521 120 D N 0.957 121.363 120.400 0.010 0.000 2.347 120 D HA 0.142 4.810 4.640 0.047 0.000 0.213 120 D C 0.767 177.070 176.300 0.005 0.000 0.985 120 D CA 0.108 54.111 54.000 0.005 0.000 0.879 120 D CB 0.294 41.094 40.800 -0.000 0.000 0.919 120 D HN 0.274 nan 8.370 nan 0.000 0.526 121 I N 1.199 121.778 120.570 0.015 0.000 2.529 121 I HA 0.132 4.331 4.170 0.047 0.000 0.284 121 I C 1.496 177.633 176.117 0.033 0.000 1.082 121 I CA -0.363 60.951 61.300 0.023 0.000 1.406 121 I CB 1.173 39.196 38.000 0.037 0.000 1.405 121 I HN -0.147 nan 8.210 nan 0.000 0.548 122 G N 3.961 112.785 108.800 0.039 0.000 2.651 122 G HA2 0.370 4.359 3.960 0.047 0.000 0.260 122 G HA3 0.370 4.359 3.960 0.047 0.000 0.260 122 G C -0.116 174.841 174.900 0.094 0.000 1.216 122 G CA -0.405 44.732 45.100 0.062 0.000 0.913 122 G HN 0.700 nan 8.290 nan 0.000 0.535 123 S N -1.572 114.188 115.700 0.100 0.000 2.745 123 S HA 0.759 5.258 4.470 0.047 0.000 0.292 123 S C -1.046 173.662 174.600 0.181 0.000 1.133 123 S CA -0.753 57.521 58.200 0.123 0.000 0.998 123 S CB 1.809 65.056 63.200 0.079 0.000 1.087 123 S HN 0.626 nan 8.310 nan 0.000 0.551 124 F N 0.447 120.410 119.950 0.022 0.000 2.547 124 F HA 0.637 5.199 4.527 0.059 0.000 0.316 124 F C -0.570 175.231 175.800 0.002 0.000 1.121 124 F CA -0.629 57.378 58.000 0.012 0.000 0.911 124 F CB 1.721 40.728 39.000 0.012 0.000 1.179 124 F HN 0.762 nan 8.300 nan 0.000 0.443 125 K N 6.671 126.787 120.400 -0.474 0.000 2.463 125 K HA 0.508 4.856 4.320 0.047 0.000 0.255 125 K C -0.965 175.422 176.600 -0.355 0.000 0.942 125 K CA -0.529 55.611 56.287 -0.246 0.000 0.814 125 K CB 1.190 33.581 32.500 -0.181 0.000 1.122 125 K HN 0.823 nan 8.250 nan 0.000 0.425 126 C N 0.000 119.277 119.300 -0.039 0.000 2.653 126 C HA 0.000 4.488 4.460 0.047 0.000 0.325 126 C CA 0.000 59.038 59.018 0.033 0.000 1.963 126 C CB 0.000 27.821 27.740 0.136 0.000 2.134 126 C HN 0.000 nan 8.230 nan 0.000 0.568