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 3bru_1_B DATA FIRST_RESID 26 DATA SEQUENCE SLAHQSLIRA GLEHLTEKGY SSVGVDEILK AARVPKGSFY HYFRNKADFG DATA SEQUENCE LALIEAYDTY FARLLDQAFL DGSLAPLARL RLFTRXAEEG XARHGFRRGC DATA SEQUENCE LVGNLGQEXG ALPDDFRAAL IGVLETWQRR TAQLFREAQA CGELSADHDP DATA SEQUENCE DALAEAFWIG WEGAILRAKL ELRPDPLHSF TRTFGRHFV 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.647 174.600 0.079 0.000 1.055 26 S CA 0.000 58.245 58.200 0.075 0.000 1.107 26 S CB 0.000 63.232 63.200 0.053 0.000 0.593 27 L N 2.438 123.704 121.223 0.071 0.000 2.653 27 L HA 0.488 4.829 4.340 0.003 0.000 0.231 27 L C 1.968 178.881 176.870 0.072 0.000 1.153 27 L CA 0.545 55.423 54.840 0.063 0.000 0.933 27 L CB -0.147 41.942 42.059 0.050 0.000 1.175 27 L HN 0.467 nan 8.230 nan 0.000 0.473 28 A N 0.256 123.140 122.820 0.106 0.000 1.865 28 A HA -0.301 4.021 4.320 0.003 0.000 0.217 28 A C 2.191 179.820 177.584 0.075 0.000 1.191 28 A CA 2.105 54.225 52.037 0.139 0.000 0.623 28 A CB -0.696 18.454 19.000 0.250 0.000 0.826 28 A HN 0.530 nan 8.150 nan 0.000 0.444 29 H N 0.296 119.251 119.070 -0.191 0.000 2.290 29 H HA -0.217 4.341 4.556 0.002 0.000 0.298 29 H C 2.306 177.567 175.328 -0.112 0.000 1.087 29 H CA 2.586 58.363 56.048 -0.451 0.000 1.291 29 H CB -0.216 28.998 29.762 -0.913 0.000 1.369 29 H HN 0.626 nan 8.280 nan 0.000 0.492 30 Q N -0.162 119.625 119.800 -0.021 0.000 2.124 30 Q HA -0.090 4.251 4.340 0.003 0.000 0.202 30 Q C 2.205 178.198 176.000 -0.013 0.000 0.977 30 Q CA 2.193 57.988 55.803 -0.012 0.000 0.850 30 Q CB -0.598 28.167 28.738 0.046 0.000 0.901 30 Q HN 0.307 nan 8.270 nan 0.000 0.429 31 S N 0.353 116.061 115.700 0.013 0.000 2.406 31 S HA 0.065 4.537 4.470 0.003 0.000 0.228 31 S C 1.749 176.383 174.600 0.056 0.000 1.020 31 S CA 0.963 59.185 58.200 0.037 0.000 0.965 31 S CB -0.225 63.004 63.200 0.048 0.000 0.798 31 S HN 0.337 nan 8.310 nan 0.000 0.488 32 L N 0.949 122.210 121.223 0.064 0.000 2.044 32 L HA -0.059 4.282 4.340 0.003 0.000 0.205 32 L C 2.186 179.203 176.870 0.246 0.000 1.075 32 L CA 0.772 55.707 54.840 0.159 0.000 0.747 32 L CB -0.502 41.694 42.059 0.229 0.000 0.903 32 L HN 0.278 nan 8.230 nan 0.000 0.435 33 I N 0.173 120.794 120.570 0.084 0.000 2.127 33 I HA -0.306 3.866 4.170 0.003 0.000 0.241 33 I C 2.744 178.873 176.117 0.020 0.000 1.075 33 I CA 1.490 62.797 61.300 0.011 0.000 1.334 33 I CB -1.067 36.877 38.000 -0.094 0.000 1.040 33 I HN 0.293 nan 8.210 nan 0.000 0.405 34 R N 1.574 122.088 120.500 0.022 0.000 2.094 34 R HA -0.183 4.159 4.340 0.003 0.000 0.239 34 R C 2.357 178.694 176.300 0.062 0.000 1.137 34 R CA 2.247 58.360 56.100 0.022 0.000 0.943 34 R CB -0.697 29.615 30.300 0.019 0.000 0.850 34 R HN 0.326 nan 8.270 nan 0.000 0.433 35 A N -0.275 122.605 122.820 0.100 0.000 1.883 35 A HA -0.087 4.235 4.320 0.003 0.000 0.217 35 A C 2.458 180.156 177.584 0.191 0.000 1.186 35 A CA 1.905 54.029 52.037 0.145 0.000 0.624 35 A CB -1.595 17.442 19.000 0.061 0.000 0.822 35 A HN 0.609 nan 8.150 nan 0.000 0.444 36 G N -0.218 108.693 108.800 0.185 0.000 2.446 36 G HA2 -0.190 3.772 3.960 0.003 0.000 0.217 36 G HA3 -0.190 3.772 3.960 0.003 0.000 0.217 36 G C 1.561 176.462 174.900 0.001 0.000 1.168 36 G CA 1.084 46.239 45.100 0.093 0.000 0.771 36 G HN 0.443 nan 8.290 nan 0.000 0.551 37 L N 0.098 121.311 121.223 -0.017 0.000 2.083 37 L HA -0.064 4.277 4.340 0.003 0.000 0.209 37 L C 2.906 179.774 176.870 -0.003 0.000 1.083 37 L CA 1.296 56.126 54.840 -0.017 0.000 0.752 37 L CB -0.469 41.586 42.059 -0.007 0.000 0.899 37 L HN 0.315 nan 8.230 nan 0.000 0.433 38 E N -0.725 119.488 120.200 0.021 0.000 2.077 38 E HA -0.217 4.135 4.350 0.003 0.000 0.193 38 E C 2.110 178.668 176.600 -0.071 0.000 0.989 38 E CA 1.333 57.704 56.400 -0.048 0.000 0.800 38 E CB -0.102 29.564 29.700 -0.057 0.000 0.746 38 E HN 0.561 nan 8.360 nan 0.000 0.452 39 H N 0.183 119.229 119.070 -0.040 0.000 2.363 39 H HA 0.029 4.587 4.556 0.002 0.000 0.301 39 H C 2.014 177.324 175.328 -0.031 0.000 1.074 39 H CA 0.895 56.926 56.048 -0.029 0.000 1.354 39 H CB 0.027 29.785 29.762 -0.006 0.000 1.397 39 H HN 0.048 nan 8.280 nan 0.000 0.516 40 L N 0.187 121.457 121.223 0.078 0.000 2.156 40 L HA -0.088 4.253 4.340 0.003 0.000 0.208 40 L C 2.293 179.140 176.870 -0.039 0.000 1.095 40 L CA 1.625 56.476 54.840 0.018 0.000 0.770 40 L CB -0.710 41.344 42.059 -0.008 0.000 0.914 40 L HN 0.478 nan 8.230 nan 0.000 0.439 41 T N -3.486 111.033 114.554 -0.058 0.000 2.951 41 T HA -0.194 4.158 4.350 0.003 0.000 0.268 41 T C 1.596 176.268 174.700 -0.046 0.000 1.073 41 T CA 1.168 63.231 62.100 -0.062 0.000 1.134 41 T CB 0.049 68.898 68.868 -0.031 0.000 0.884 41 T HN 0.377 nan 8.240 nan 0.000 0.479 42 E N 0.748 120.913 120.200 -0.059 0.000 2.127 42 E HA 0.064 4.416 4.350 0.003 0.000 0.191 42 E C 1.952 178.526 176.600 -0.042 0.000 0.964 42 E CA 0.405 56.766 56.400 -0.064 0.000 0.832 42 E CB 0.274 29.903 29.700 -0.120 0.000 0.790 42 E HN 0.483 nan 8.360 nan 0.000 0.465 43 K N -1.027 119.356 120.400 -0.028 0.000 2.313 43 K HA 0.368 4.690 4.320 0.003 0.000 0.215 43 K C 0.288 176.894 176.600 0.009 0.000 1.109 43 K CA 0.438 56.721 56.287 -0.007 0.000 0.895 43 K CB 1.384 33.887 32.500 0.005 0.000 1.234 43 K HN 0.174 nan 8.250 nan 0.000 0.463 44 G N -0.389 108.429 108.800 0.030 0.000 2.347 44 G HA2 -0.200 3.761 3.960 0.003 0.000 0.477 44 G HA3 -0.200 3.761 3.960 0.003 0.000 0.477 44 G C -0.650 174.317 174.900 0.111 0.000 1.349 44 G CA -0.399 44.737 45.100 0.059 0.000 1.000 44 G HN 0.138 nan 8.290 nan 0.000 0.605 45 Y N 0.631 120.929 120.300 -0.003 0.000 2.220 45 Y HA 0.051 4.602 4.550 0.003 0.000 0.291 45 Y C 3.055 178.953 175.900 -0.002 0.000 1.129 45 Y CA 2.873 60.978 58.100 0.009 0.000 1.161 45 Y CB -0.090 38.378 38.460 0.013 0.000 0.997 45 Y HN 0.467 nan 8.280 nan 0.000 0.522 46 S N -0.444 115.335 115.700 0.131 0.000 2.400 46 S HA -0.184 4.288 4.470 0.003 0.000 0.232 46 S C 1.924 176.499 174.600 -0.042 0.000 1.025 46 S CA 1.507 59.725 58.200 0.030 0.000 0.993 46 S CB -0.395 62.837 63.200 0.054 0.000 0.808 46 S HN 0.536 nan 8.310 nan 0.000 0.478 47 S N 0.677 116.363 115.700 -0.022 0.000 2.522 47 S HA 0.106 4.577 4.470 0.003 0.000 0.227 47 S C 0.581 175.158 174.600 -0.038 0.000 0.986 47 S CA 0.192 58.379 58.200 -0.022 0.000 0.929 47 S CB -0.123 63.078 63.200 0.003 0.000 0.769 47 S HN 0.489 nan 8.310 nan 0.000 0.529 48 V N -0.541 119.325 119.914 -0.079 0.000 2.444 48 V HA 0.932 5.053 4.120 0.003 0.000 0.294 48 V C -0.001 175.995 176.094 -0.165 0.000 1.022 48 V CA -0.658 61.593 62.300 -0.083 0.000 0.850 48 V CB 1.068 32.878 31.823 -0.021 0.000 0.992 48 V HN 0.118 nan 8.190 nan 0.000 0.426 49 G N 2.571 111.278 108.800 -0.154 0.000 2.521 49 G HA2 0.499 4.460 3.960 0.003 0.000 0.323 49 G HA3 0.499 4.460 3.960 0.003 0.000 0.323 49 G C 0.572 175.321 174.900 -0.252 0.000 1.211 49 G CA -0.222 44.764 45.100 -0.191 0.000 0.979 49 G HN 0.853 nan 8.290 nan 0.000 0.490 50 V N 0.462 120.174 119.914 -0.337 0.000 2.392 50 V HA -0.168 3.954 4.120 0.003 0.000 0.249 50 V C 2.415 178.260 176.094 -0.415 0.000 1.059 50 V CA 2.227 64.186 62.300 -0.568 0.000 1.051 50 V CB -0.408 30.946 31.823 -0.783 0.000 0.658 50 V HN 0.658 nan 8.190 nan 0.000 0.455 51 D N -0.274 119.970 120.400 -0.260 0.000 2.117 51 D HA -0.176 4.466 4.640 0.003 0.000 0.197 51 D C 2.168 178.374 176.300 -0.156 0.000 0.987 51 D CA 1.358 55.254 54.000 -0.174 0.000 0.829 51 D CB -0.068 40.664 40.800 -0.113 0.000 0.961 51 D HN 0.576 nan 8.370 nan 0.000 0.460 52 E N 0.404 120.510 120.200 -0.158 0.000 2.058 52 E HA -0.156 4.195 4.350 0.003 0.000 0.194 52 E C 2.300 178.762 176.600 -0.230 0.000 0.997 52 E CA 0.498 56.812 56.400 -0.143 0.000 0.801 52 E CB 0.064 29.687 29.700 -0.128 0.000 0.746 52 E HN 0.207 nan 8.360 nan 0.000 0.450 53 I N 1.020 121.402 120.570 -0.313 0.000 2.163 53 I HA -0.285 3.886 4.170 0.003 0.000 0.243 53 I C 2.416 178.414 176.117 -0.198 0.000 1.085 53 I CA 1.444 62.548 61.300 -0.327 0.000 1.347 53 I CB -1.042 36.776 38.000 -0.303 0.000 1.044 53 I HN 0.198 nan 8.210 nan 0.000 0.408 54 L N 0.128 121.241 121.223 -0.183 0.000 2.046 54 L HA -0.200 4.142 4.340 0.003 0.000 0.208 54 L C 2.652 179.490 176.870 -0.053 0.000 1.077 54 L CA 1.238 56.020 54.840 -0.098 0.000 0.747 54 L CB -0.696 41.302 42.059 -0.101 0.000 0.896 54 L HN 0.235 nan 8.230 nan 0.000 0.432 55 K N 0.611 120.975 120.400 -0.061 0.000 2.057 55 K HA -0.188 4.133 4.320 0.003 0.000 0.207 55 K C 2.126 178.723 176.600 -0.005 0.000 1.049 55 K CA 1.532 57.803 56.287 -0.026 0.000 0.931 55 K CB -0.055 32.431 32.500 -0.024 0.000 0.714 55 K HN 0.287 nan 8.250 nan 0.000 0.440 56 A N 0.700 123.512 122.820 -0.013 0.000 1.930 56 A HA -0.021 4.300 4.320 0.003 0.000 0.217 56 A C 2.181 179.788 177.584 0.038 0.000 1.175 56 A CA 1.672 53.736 52.037 0.045 0.000 0.627 56 A CB -0.404 18.667 19.000 0.118 0.000 0.815 56 A HN 0.435 nan 8.150 nan 0.000 0.443 57 A N -1.274 121.553 122.820 0.011 0.000 2.021 57 A HA 0.214 4.536 4.320 0.003 0.000 0.216 57 A C 1.210 178.814 177.584 0.032 0.000 1.163 57 A CA 0.754 52.809 52.037 0.030 0.000 0.676 57 A CB -0.204 18.816 19.000 0.033 0.000 0.818 57 A HN 0.504 nan 8.150 nan 0.000 0.453 58 R N -1.975 118.538 120.500 0.022 0.000 3.332 58 R HA -0.115 4.227 4.340 0.003 0.000 0.263 58 R C -1.110 175.210 176.300 0.034 0.000 1.053 58 R CA 0.574 56.688 56.100 0.024 0.000 0.705 58 R CB -2.430 27.886 30.300 0.026 0.000 1.166 58 R HN 0.238 nan 8.270 nan 0.000 0.427 59 V N 0.863 120.800 119.914 0.038 0.000 2.656 59 V HA 0.464 4.585 4.120 0.003 0.000 0.307 59 V C -1.818 174.313 176.094 0.061 0.000 1.051 59 V CA -1.948 60.389 62.300 0.062 0.000 0.893 59 V CB 2.356 34.232 31.823 0.088 0.000 0.999 59 V HN 0.015 nan 8.190 nan 0.000 0.426 60 P HA 0.160 nan 4.420 nan 0.000 0.269 60 P C 0.553 177.918 177.300 0.108 0.000 1.215 60 P CA -0.241 62.900 63.100 0.070 0.000 0.780 60 P CB 0.877 32.614 31.700 0.060 0.000 0.898 61 K N 1.930 122.395 120.400 0.108 0.000 2.089 61 K HA -0.178 4.144 4.320 0.003 0.000 0.210 61 K C 2.098 178.879 176.600 0.302 0.000 1.048 61 K CA 2.156 58.554 56.287 0.185 0.000 0.926 61 K CB -1.025 31.575 32.500 0.167 0.000 0.714 61 K HN 0.662 nan 8.250 nan 0.000 0.448 62 G N -0.424 108.500 108.800 0.207 0.000 2.462 62 G HA2 -0.218 3.743 3.960 0.003 0.000 0.220 62 G HA3 -0.218 3.743 3.960 0.003 0.000 0.220 62 G C 1.400 176.404 174.900 0.173 0.000 1.121 62 G CA 1.018 46.232 45.100 0.190 0.000 0.758 62 G HN 0.315 nan 8.290 nan 0.000 0.559 63 S N 0.053 115.850 115.700 0.160 0.000 2.387 63 S HA -0.018 4.453 4.470 0.003 0.000 0.226 63 S C 1.829 176.567 174.600 0.230 0.000 1.026 63 S CA 0.650 58.954 58.200 0.174 0.000 0.972 63 S CB -0.335 62.990 63.200 0.208 0.000 0.814 63 S HN 0.408 nan 8.310 nan 0.000 0.477 64 F N 1.663 121.657 119.950 0.073 0.000 2.065 64 F HA -0.233 4.295 4.527 0.003 0.000 0.298 64 F C 1.818 177.551 175.800 -0.112 0.000 1.112 64 F CA 1.604 59.576 58.000 -0.047 0.000 1.212 64 F CB -0.435 38.370 39.000 -0.325 0.000 0.975 64 F HN 0.191 nan 8.300 nan 0.000 0.476 65 Y N -1.488 118.963 120.300 0.253 0.000 2.561 65 Y HA -0.097 4.455 4.550 0.003 0.000 0.291 65 Y C 2.367 178.253 175.900 -0.023 0.000 1.141 65 Y CA 1.278 59.457 58.100 0.131 0.000 1.303 65 Y CB -0.955 37.618 38.460 0.188 0.000 1.015 65 Y HN 0.261 nan 8.280 nan 0.000 0.547 66 H N -1.261 117.746 119.070 -0.105 0.000 2.357 66 H HA -0.162 4.396 4.556 0.003 0.000 0.301 66 H C 1.268 176.252 175.328 -0.574 0.000 1.082 66 H CA 2.026 57.863 56.048 -0.351 0.000 1.342 66 H CB -0.267 29.197 29.762 -0.496 0.000 1.389 66 H HN 0.280 nan 8.280 nan 0.000 0.511 67 Y N -1.541 118.471 120.300 -0.481 0.000 2.397 67 Y HA 0.181 4.732 4.550 0.002 0.000 0.292 67 Y C -0.036 175.241 175.900 -1.039 0.000 1.115 67 Y CA 0.083 57.636 58.100 -0.911 0.000 1.208 67 Y CB 0.336 38.073 38.460 -1.205 0.000 1.046 67 Y HN 0.004 nan 8.280 nan 0.000 0.552 68 F N -1.469 118.329 119.950 -0.254 0.000 2.576 68 F HA 0.484 5.013 4.527 0.002 0.000 0.313 68 F C 0.923 176.645 175.800 -0.130 0.000 1.078 68 F CA -1.572 56.277 58.000 -0.251 0.000 0.921 68 F CB 1.463 40.163 39.000 -0.499 0.000 1.232 68 F HN -0.401 nan 8.300 nan 0.000 0.459 69 R N 0.680 121.314 120.500 0.223 0.000 2.119 69 R HA 0.055 4.397 4.340 0.003 0.000 0.222 69 R C -0.346 176.201 176.300 0.412 0.000 1.088 69 R CA 1.096 57.356 56.100 0.267 0.000 0.984 69 R CB -0.266 30.153 30.300 0.199 0.000 0.884 69 R HN 0.860 nan 8.270 nan 0.000 0.447 70 N N -2.100 116.844 118.700 0.407 0.000 3.373 70 N HA -0.021 4.721 4.740 0.003 0.000 0.275 70 N C -0.410 175.379 175.510 0.464 0.000 1.489 70 N CA -0.798 52.535 53.050 0.471 0.000 0.872 70 N CB 0.552 39.242 38.487 0.339 0.000 1.555 70 N HN -0.318 nan 8.380 nan 0.000 0.500 71 K N -0.680 119.950 120.400 0.383 0.000 2.057 71 K HA -0.023 4.299 4.320 0.003 0.000 0.207 71 K C 1.637 178.535 176.600 0.497 0.000 1.049 71 K CA 1.788 58.299 56.287 0.374 0.000 0.931 71 K CB -0.576 32.006 32.500 0.137 0.000 0.714 71 K HN 0.566 nan 8.250 nan 0.000 0.440 72 A N 1.156 124.248 122.820 0.454 0.000 1.933 72 A HA -0.219 4.103 4.320 0.003 0.000 0.218 72 A C 1.786 179.648 177.584 0.463 0.000 1.175 72 A CA 2.171 54.523 52.037 0.525 0.000 0.628 72 A CB -0.603 18.607 19.000 0.350 0.000 0.814 72 A HN 0.540 nan 8.150 nan 0.000 0.444 73 D N -1.743 118.866 120.400 0.347 0.000 2.149 73 D HA -0.117 4.524 4.640 0.003 0.000 0.201 73 D C 1.595 178.022 176.300 0.212 0.000 0.972 73 D CA 0.960 55.119 54.000 0.264 0.000 0.835 73 D CB -0.257 40.705 40.800 0.270 0.000 0.966 73 D HN 0.294 nan 8.370 nan 0.000 0.476 74 F N 1.013 120.928 119.950 -0.059 0.000 2.126 74 F HA 0.005 4.534 4.527 0.003 0.000 0.299 74 F C 2.189 177.875 175.800 -0.190 0.000 1.096 74 F CA 1.935 59.639 58.000 -0.493 0.000 1.255 74 F CB -0.777 37.988 39.000 -0.390 0.000 0.997 74 F HN 0.034 nan 8.300 nan 0.000 0.479 75 G N 0.684 109.548 108.800 0.107 0.000 2.446 75 G HA2 -0.256 3.706 3.960 0.003 0.000 0.217 75 G HA3 -0.256 3.706 3.960 0.003 0.000 0.217 75 G C 1.874 176.568 174.900 -0.342 0.000 1.168 75 G CA 1.165 46.308 45.100 0.071 0.000 0.771 75 G HN 0.442 nan 8.290 nan 0.000 0.551 76 L N 0.603 121.589 121.223 -0.395 0.000 2.046 76 L HA -0.058 4.283 4.340 0.003 0.000 0.208 76 L C 3.443 180.169 176.870 -0.240 0.000 1.077 76 L CA 0.972 55.543 54.840 -0.448 0.000 0.747 76 L CB -0.426 41.454 42.059 -0.298 0.000 0.896 76 L HN 0.322 nan 8.230 nan 0.000 0.432 77 A N 0.122 122.859 122.820 -0.138 0.000 1.940 77 A HA -0.189 4.132 4.320 0.003 0.000 0.219 77 A C 2.236 179.729 177.584 -0.151 0.000 1.176 77 A CA 1.522 53.532 52.037 -0.044 0.000 0.631 77 A CB -0.674 18.419 19.000 0.155 0.000 0.814 77 A HN 0.374 nan 8.150 nan 0.000 0.446 78 L N -0.822 120.196 121.223 -0.341 0.000 2.093 78 L HA -0.147 4.194 4.340 0.003 0.000 0.208 78 L C 2.451 179.234 176.870 -0.144 0.000 1.085 78 L CA 1.041 55.696 54.840 -0.309 0.000 0.755 78 L CB -0.494 41.273 42.059 -0.486 0.000 0.904 78 L HN 0.364 nan 8.230 nan 0.000 0.435 79 I N 0.240 120.691 120.570 -0.199 0.000 2.118 79 I HA -0.359 3.813 4.170 0.003 0.000 0.241 79 I C 2.699 178.801 176.117 -0.025 0.000 1.070 79 I CA 1.969 63.183 61.300 -0.143 0.000 1.327 79 I CB -0.299 37.531 38.000 -0.282 0.000 1.034 79 I HN 0.372 nan 8.210 nan 0.000 0.405 80 E N 1.506 121.674 120.200 -0.052 0.000 2.110 80 E HA -0.234 4.117 4.350 0.003 0.000 0.193 80 E C 2.147 178.789 176.600 0.071 0.000 0.988 80 E CA 1.428 57.829 56.400 0.002 0.000 0.804 80 E CB -0.154 29.542 29.700 -0.006 0.000 0.745 80 E HN 0.460 nan 8.360 nan 0.000 0.458 81 A N -0.041 122.827 122.820 0.079 0.000 1.969 81 A HA -0.130 4.192 4.320 0.003 0.000 0.218 81 A C 2.033 179.741 177.584 0.207 0.000 1.169 81 A CA 1.207 53.316 52.037 0.120 0.000 0.635 81 A CB -0.830 18.218 19.000 0.081 0.000 0.810 81 A HN 0.577 nan 8.150 nan 0.000 0.445 82 Y N 0.675 121.035 120.300 0.102 0.000 2.263 82 Y HA -0.146 4.406 4.550 0.002 0.000 0.292 82 Y C 2.031 178.135 175.900 0.339 0.000 1.130 82 Y CA 1.765 60.004 58.100 0.231 0.000 1.179 82 Y CB -0.205 38.341 38.460 0.143 0.000 0.998 82 Y HN 0.453 nan 8.280 nan 0.000 0.532 83 D N -1.046 119.537 120.400 0.305 0.000 2.097 83 D HA -0.173 4.469 4.640 0.003 0.000 0.195 83 D C 1.962 178.377 176.300 0.192 0.000 0.989 83 D CA 2.159 56.306 54.000 0.245 0.000 0.827 83 D CB -0.212 40.654 40.800 0.110 0.000 0.966 83 D HN 0.335 nan 8.370 nan 0.000 0.456 84 T N -0.921 113.723 114.554 0.149 0.000 2.708 84 T HA -0.192 4.160 4.350 0.003 0.000 0.266 84 T C 1.637 176.402 174.700 0.108 0.000 1.037 84 T CA 1.483 63.650 62.100 0.112 0.000 1.146 84 T CB -0.734 68.195 68.868 0.102 0.000 0.865 84 T HN 0.355 nan 8.240 nan 0.000 0.435 85 Y N 1.019 121.330 120.300 0.020 0.000 2.114 85 Y HA -0.127 4.425 4.550 0.003 0.000 0.284 85 Y C 2.028 177.897 175.900 -0.051 0.000 1.143 85 Y CA 1.092 59.179 58.100 -0.021 0.000 1.135 85 Y CB -0.749 37.692 38.460 -0.031 0.000 0.980 85 Y HN 0.204 nan 8.280 nan 0.000 0.499 86 F N 0.823 120.426 119.950 -0.578 0.000 2.234 86 F HA -0.060 4.468 4.527 0.002 0.000 0.299 86 F C 2.389 177.916 175.800 -0.454 0.000 1.087 86 F CA 1.189 58.752 58.000 -0.729 0.000 1.340 86 F CB -0.652 38.038 39.000 -0.518 0.000 1.031 86 F HN 0.188 nan 8.300 nan 0.000 0.500 87 A N 0.593 123.364 122.820 -0.082 0.000 1.940 87 A HA -0.219 4.103 4.320 0.003 0.000 0.219 87 A C 2.311 179.751 177.584 -0.241 0.000 1.176 87 A CA 1.729 53.703 52.037 -0.105 0.000 0.631 87 A CB -0.647 18.361 19.000 0.012 0.000 0.814 87 A HN 0.430 nan 8.150 nan 0.000 0.446 88 R N -1.325 119.018 120.500 -0.261 0.000 2.148 88 R HA -0.034 4.308 4.340 0.003 0.000 0.223 88 R C 1.985 178.084 176.300 -0.335 0.000 1.088 88 R CA 1.122 57.079 56.100 -0.239 0.000 0.985 88 R CB -0.430 29.773 30.300 -0.161 0.000 0.880 88 R HN 0.499 nan 8.270 nan 0.000 0.451 89 L N 0.946 121.841 121.223 -0.547 0.000 2.072 89 L HA -0.064 4.278 4.340 0.003 0.000 0.205 89 L C 1.891 178.445 176.870 -0.526 0.000 1.079 89 L CA 1.551 56.048 54.840 -0.571 0.000 0.752 89 L CB -0.270 41.273 42.059 -0.861 0.000 0.906 89 L HN 0.077 nan 8.230 nan 0.000 0.436 90 L N -0.761 120.046 121.223 -0.693 0.000 2.093 90 L HA -0.158 4.184 4.340 0.003 0.000 0.208 90 L C 2.213 178.792 176.870 -0.486 0.000 1.085 90 L CA 0.900 55.246 54.840 -0.823 0.000 0.755 90 L CB -0.819 40.691 42.059 -0.914 0.000 0.904 90 L HN 0.250 nan 8.230 nan 0.000 0.435 91 D N -0.028 120.192 120.400 -0.300 0.000 2.106 91 D HA -0.279 4.362 4.640 0.003 0.000 0.191 91 D C 2.087 178.321 176.300 -0.110 0.000 0.997 91 D CA 1.359 55.270 54.000 -0.149 0.000 0.834 91 D CB -0.188 40.541 40.800 -0.117 0.000 0.956 91 D HN 0.331 nan 8.370 nan 0.000 0.448 92 Q N 0.001 119.718 119.800 -0.139 0.000 2.096 92 Q HA -0.168 4.174 4.340 0.003 0.000 0.204 92 Q C 1.902 177.876 176.000 -0.044 0.000 0.982 92 Q CA 1.888 57.639 55.803 -0.087 0.000 0.850 92 Q CB -0.011 28.667 28.738 -0.100 0.000 0.901 92 Q HN 0.262 nan 8.270 nan 0.000 0.422 93 A N -0.381 122.408 122.820 -0.052 0.000 1.861 93 A HA -0.038 4.283 4.320 0.003 0.000 0.212 93 A C 1.609 179.331 177.584 0.231 0.000 1.199 93 A CA 0.685 52.770 52.037 0.079 0.000 0.613 93 A CB -0.564 18.512 19.000 0.128 0.000 0.846 93 A HN 0.435 nan 8.150 nan 0.000 0.446 94 F N 0.171 120.053 119.950 -0.115 0.000 2.407 94 F HA 0.119 4.647 4.527 0.003 0.000 0.299 94 F C 1.568 177.317 175.800 -0.086 0.000 1.097 94 F CA 0.318 58.246 58.000 -0.120 0.000 1.422 94 F CB -0.532 38.375 39.000 -0.155 0.000 1.067 94 F HN 0.069 nan 8.300 nan 0.000 0.539 95 L N -0.680 120.611 121.223 0.114 0.000 2.700 95 L HA 0.133 4.474 4.340 0.003 0.000 0.234 95 L C 0.199 177.082 176.870 0.021 0.000 1.156 95 L CA -0.038 54.829 54.840 0.045 0.000 0.946 95 L CB -0.197 41.875 42.059 0.021 0.000 1.216 95 L HN -0.178 nan 8.230 nan 0.000 0.493 96 D N 1.174 121.589 120.400 0.026 0.000 2.435 96 D HA 0.091 4.733 4.640 0.003 0.000 0.230 96 D C 1.260 177.560 176.300 -0.001 0.000 1.215 96 D CA -0.045 53.960 54.000 0.009 0.000 0.947 96 D CB 1.512 42.319 40.800 0.010 0.000 1.048 96 D HN 0.186 nan 8.370 nan 0.000 0.512 97 G N 1.822 110.619 108.800 -0.005 0.000 2.776 97 G HA2 -0.170 3.792 3.960 0.003 0.000 0.209 97 G HA3 -0.170 3.792 3.960 0.003 0.000 0.209 97 G C 1.317 176.209 174.900 -0.012 0.000 1.145 97 G CA 0.572 45.666 45.100 -0.010 0.000 0.791 97 G HN 0.476 nan 8.290 nan 0.000 0.530 98 S N -0.707 114.987 115.700 -0.011 0.000 2.603 98 S HA 0.359 4.831 4.470 0.003 0.000 0.220 98 S C 0.548 175.138 174.600 -0.016 0.000 0.967 98 S CA -0.304 57.889 58.200 -0.012 0.000 0.920 98 S CB -0.007 63.187 63.200 -0.010 0.000 0.773 98 S HN 0.137 nan 8.310 nan 0.000 0.529 99 L N 1.652 122.864 121.223 -0.019 0.000 2.365 99 L HA 0.719 5.061 4.340 0.003 0.000 0.273 99 L C 0.385 177.233 176.870 -0.037 0.000 1.000 99 L CA -1.010 53.814 54.840 -0.026 0.000 0.819 99 L CB 1.783 43.829 42.059 -0.022 0.000 1.284 99 L HN 0.184 nan 8.230 nan 0.000 0.418 100 A N 4.150 126.944 122.820 -0.044 0.000 2.448 100 A HA 0.295 4.616 4.320 0.003 0.000 0.239 100 A C -1.819 175.718 177.584 -0.079 0.000 1.080 100 A CA -0.735 51.269 52.037 -0.055 0.000 0.779 100 A CB -0.170 18.797 19.000 -0.055 0.000 1.026 100 A HN 0.633 nan 8.150 nan 0.000 0.499 101 P HA -0.135 nan 4.420 nan 0.000 0.216 101 P C 1.554 178.747 177.300 -0.178 0.000 1.153 101 P CA 0.610 63.634 63.100 -0.126 0.000 0.848 101 P CB 0.060 31.703 31.700 -0.095 0.000 0.787 102 L N -0.077 121.024 121.223 -0.204 0.000 2.093 102 L HA -0.029 4.313 4.340 0.003 0.000 0.208 102 L C 2.159 178.897 176.870 -0.221 0.000 1.085 102 L CA 1.846 56.498 54.840 -0.315 0.000 0.755 102 L CB -1.694 40.114 42.059 -0.420 0.000 0.904 102 L HN -0.122 nan 8.230 nan 0.000 0.435 103 A N -0.365 122.368 122.820 -0.145 0.000 2.019 103 A HA -0.183 4.138 4.320 0.003 0.000 0.219 103 A C 2.310 179.857 177.584 -0.061 0.000 1.164 103 A CA 1.404 53.386 52.037 -0.091 0.000 0.644 103 A CB -0.490 18.471 19.000 -0.066 0.000 0.805 103 A HN 0.532 nan 8.150 nan 0.000 0.449 104 R N -1.144 119.313 120.500 -0.072 0.000 2.092 104 R HA -0.058 4.284 4.340 0.003 0.000 0.231 104 R C 2.014 178.342 176.300 0.047 0.000 1.119 104 R CA 1.285 57.377 56.100 -0.012 0.000 0.970 104 R CB -0.714 29.559 30.300 -0.045 0.000 0.864 104 R HN 0.474 nan 8.270 nan 0.000 0.440 105 L N 1.583 122.759 121.223 -0.079 0.000 2.046 105 L HA -0.119 4.223 4.340 0.003 0.000 0.208 105 L C 2.316 179.209 176.870 0.039 0.000 1.077 105 L CA 1.659 56.470 54.840 -0.048 0.000 0.747 105 L CB -0.228 41.697 42.059 -0.224 0.000 0.896 105 L HN -0.003 nan 8.230 nan 0.000 0.432 106 R N -1.153 119.335 120.500 -0.020 0.000 2.092 106 R HA -0.126 4.215 4.340 0.003 0.000 0.231 106 R C 2.121 178.429 176.300 0.014 0.000 1.119 106 R CA 1.336 57.433 56.100 -0.004 0.000 0.970 106 R CB -0.641 29.642 30.300 -0.029 0.000 0.864 106 R HN 0.293 nan 8.270 nan 0.000 0.440 107 L N 0.614 121.854 121.223 0.029 0.000 2.046 107 L HA -0.144 4.198 4.340 0.003 0.000 0.208 107 L C 2.027 178.915 176.870 0.030 0.000 1.077 107 L CA 1.539 56.396 54.840 0.028 0.000 0.747 107 L CB -0.630 41.450 42.059 0.035 0.000 0.896 107 L HN 0.040 nan 8.230 nan 0.000 0.432 108 F N 0.412 120.334 119.950 -0.046 0.000 2.069 108 F HA -0.255 4.274 4.527 0.004 0.000 0.298 108 F C 2.627 178.360 175.800 -0.111 0.000 1.113 108 F CA 2.448 60.385 58.000 -0.105 0.000 1.214 108 F CB -1.066 37.876 39.000 -0.098 0.000 0.978 108 F HN 0.297 nan 8.300 nan 0.000 0.474 109 T N -0.692 113.606 114.554 -0.426 0.000 2.833 109 T HA -0.152 4.200 4.350 0.003 0.000 0.269 109 T C 1.618 176.236 174.700 -0.137 0.000 1.054 109 T CA 0.609 62.401 62.100 -0.514 0.000 1.135 109 T CB -0.535 68.129 68.868 -0.340 0.000 0.869 109 T HN 0.381 nan 8.240 nan 0.000 0.466 113 E N 0.764 121.035 120.200 0.118 0.000 2.110 113 E HA -0.215 4.136 4.350 0.003 0.000 0.193 113 E C 1.565 178.192 176.600 0.045 0.000 0.988 113 E CA 1.596 58.095 56.400 0.165 0.000 0.804 113 E CB -0.111 29.740 29.700 0.252 0.000 0.745 113 E HN 0.713 nan 8.360 nan 0.000 0.458 114 E N 0.310 120.519 120.200 0.014 0.000 2.110 114 E HA -0.057 4.294 4.350 0.003 0.000 0.193 114 E C 1.055 177.595 176.600 -0.100 0.000 0.988 114 E CA 0.722 57.100 56.400 -0.037 0.000 0.804 114 E CB -0.198 29.488 29.700 -0.022 0.000 0.745 114 E HN 0.305 nan 8.360 nan 0.000 0.458 118 R N -0.159 120.063 120.500 -0.463 0.000 2.159 118 R HA -0.108 4.233 4.340 0.003 0.000 0.237 118 R C 0.191 176.062 176.300 -0.714 0.000 1.131 118 R CA 1.719 57.475 56.100 -0.573 0.000 0.982 118 R CB -0.301 29.540 30.300 -0.766 0.000 0.868 118 R HN 0.772 nan 8.270 nan 0.000 0.453 119 H N -1.819 117.148 119.070 -0.171 0.000 2.505 119 H HA 0.250 4.807 4.556 0.002 0.000 0.260 119 H C 0.495 175.758 175.328 -0.107 0.000 1.168 119 H CA 0.118 56.098 56.048 -0.114 0.000 0.945 119 H CB 1.087 30.794 29.762 -0.092 0.000 1.800 119 H HN 0.275 nan 8.280 nan 0.000 0.586 120 G N 0.703 109.449 108.800 -0.090 0.000 2.379 120 G HA2 -0.387 3.574 3.960 0.003 0.000 0.297 120 G HA3 -0.387 3.574 3.960 0.003 0.000 0.297 120 G C 0.291 175.313 174.900 0.203 0.000 1.004 120 G CA 0.685 45.819 45.100 0.057 0.000 0.921 120 G HN 0.625 nan 8.290 nan 0.000 0.511 121 F N -3.582 116.381 119.950 0.023 0.000 2.953 121 F HA -0.287 4.242 4.527 0.002 0.000 0.292 121 F C 1.874 177.677 175.800 0.006 0.000 0.747 121 F CA 1.542 59.546 58.000 0.006 0.000 1.222 121 F CB -1.575 37.409 39.000 -0.026 0.000 1.457 121 F HN 0.425 nan 8.300 nan 0.000 0.383 122 R N -0.010 120.554 120.500 0.106 0.000 2.189 122 R HA 0.063 4.405 4.340 0.003 0.000 0.218 122 R C 0.549 176.862 176.300 0.022 0.000 1.074 122 R CA 0.960 57.093 56.100 0.057 0.000 0.991 122 R CB 0.060 30.379 30.300 0.032 0.000 0.883 122 R HN 0.268 nan 8.270 nan 0.000 0.457 123 R N -0.157 120.359 120.500 0.027 0.000 2.437 123 R HA 0.354 4.696 4.340 0.003 0.000 0.310 123 R C -0.075 176.249 176.300 0.041 0.000 0.955 123 R CA -0.436 55.670 56.100 0.010 0.000 0.851 123 R CB 2.021 32.309 30.300 -0.019 0.000 1.161 123 R HN 0.072 nan 8.270 nan 0.000 0.446 124 G N 0.797 109.613 108.800 0.026 0.000 3.039 124 G HA2 0.239 4.201 3.960 0.003 0.000 0.159 124 G HA3 0.239 4.201 3.960 0.003 0.000 0.159 124 G C -0.961 173.976 174.900 0.063 0.000 1.284 124 G CA -0.372 44.746 45.100 0.029 0.000 0.996 124 G HN 0.616 nan 8.290 nan 0.000 0.592 125 C N 1.119 120.442 119.300 0.039 0.000 2.347 125 C HA 0.436 4.897 4.460 0.003 0.000 0.353 125 C C 2.055 176.946 174.990 -0.165 0.000 1.273 125 C CA -0.865 58.186 59.018 0.055 0.000 1.861 125 C CB -0.375 27.448 27.740 0.138 0.000 2.420 125 C HN 0.650 nan 8.230 nan 0.000 0.542 126 L N 5.789 126.676 121.223 -0.560 0.000 2.079 126 L HA -0.053 4.289 4.340 0.003 0.000 0.210 126 L C 2.003 178.654 176.870 -0.365 0.000 1.081 126 L CA 2.272 56.755 54.840 -0.595 0.000 0.752 126 L CB -0.641 40.775 42.059 -1.072 0.000 0.896 126 L HN 0.764 nan 8.230 nan 0.000 0.433 127 V N 0.126 119.857 119.914 -0.305 0.000 2.379 127 V HA -0.133 3.989 4.120 0.003 0.000 0.245 127 V C 2.790 178.841 176.094 -0.072 0.000 1.044 127 V CA 1.549 63.760 62.300 -0.147 0.000 1.036 127 V CB -1.185 30.572 31.823 -0.110 0.000 0.664 127 V HN 0.589 nan 8.190 nan 0.000 0.453 128 G N 0.144 108.934 108.800 -0.015 0.000 2.402 128 G HA2 -0.241 3.721 3.960 0.003 0.000 0.216 128 G HA3 -0.241 3.721 3.960 0.003 0.000 0.216 128 G C 1.412 176.292 174.900 -0.033 0.000 1.162 128 G CA 0.890 45.987 45.100 -0.005 0.000 0.777 128 G HN 0.515 nan 8.290 nan 0.000 0.539 129 N N 0.476 119.145 118.700 -0.052 0.000 2.043 129 N HA -0.087 4.654 4.740 0.003 0.000 0.193 129 N C 2.061 177.552 175.510 -0.030 0.000 1.037 129 N CA 0.789 53.814 53.050 -0.042 0.000 0.851 129 N CB -0.634 37.824 38.487 -0.049 0.000 1.027 129 N HN 0.154 nan 8.380 nan 0.000 0.422 130 L N 0.758 121.954 121.223 -0.044 0.000 2.017 130 L HA -0.029 4.312 4.340 0.003 0.000 0.208 130 L C 2.380 179.232 176.870 -0.030 0.000 1.073 130 L CA 1.708 56.532 54.840 -0.028 0.000 0.745 130 L CB -1.414 40.627 42.059 -0.030 0.000 0.894 130 L HN 0.240 nan 8.230 nan 0.000 0.432 131 G N -1.540 107.236 108.800 -0.039 0.000 2.476 131 G HA2 -0.386 3.576 3.960 0.003 0.000 0.218 131 G HA3 -0.386 3.576 3.960 0.003 0.000 0.218 131 G C 1.602 176.488 174.900 -0.023 0.000 1.164 131 G CA 1.030 46.110 45.100 -0.032 0.000 0.768 131 G HN 0.389 nan 8.290 nan 0.000 0.560 132 Q N 0.433 120.221 119.800 -0.021 0.000 2.167 132 Q HA 0.064 4.405 4.340 0.003 0.000 0.202 132 Q C 1.401 177.391 176.000 -0.017 0.000 0.970 132 Q CA 0.782 56.575 55.803 -0.016 0.000 0.855 132 Q CB -0.020 28.708 28.738 -0.016 0.000 0.911 132 Q HN 0.674 nan 8.270 nan 0.000 0.438 136 A N 0.392 123.176 122.820 -0.060 0.000 2.508 136 A HA 0.745 5.066 4.320 0.003 0.000 0.257 136 A C 0.590 178.107 177.584 -0.111 0.000 1.226 136 A CA -0.086 51.917 52.037 -0.055 0.000 0.947 136 A CB 0.060 19.050 19.000 -0.016 0.000 1.079 136 A HN 0.242 nan 8.150 nan 0.000 0.531 137 L N 0.661 121.754 121.223 -0.216 0.000 2.399 137 L HA 0.391 4.732 4.340 0.003 0.000 0.265 137 L C -2.262 174.339 176.870 -0.448 0.000 1.089 137 L CA -2.197 52.344 54.840 -0.497 0.000 0.802 137 L CB 0.556 42.249 42.059 -0.610 0.000 1.180 137 L HN 0.021 nan 8.230 nan 0.000 0.454 138 P HA 0.045 nan 4.420 nan 0.000 0.268 138 P C -0.104 177.101 177.300 -0.158 0.000 1.204 138 P CA -0.248 62.656 63.100 -0.326 0.000 0.768 138 P CB 0.471 32.006 31.700 -0.275 0.000 0.842 139 D N 1.514 121.886 120.400 -0.047 0.000 2.191 139 D HA -0.224 4.418 4.640 0.003 0.000 0.195 139 D C 1.093 177.438 176.300 0.075 0.000 1.003 139 D CA 1.369 55.376 54.000 0.011 0.000 0.867 139 D CB -0.290 40.514 40.800 0.007 0.000 0.926 139 D HN 0.514 nan 8.370 nan 0.000 0.450 140 D N -0.262 120.220 120.400 0.136 0.000 2.203 140 D HA -0.182 4.460 4.640 0.003 0.000 0.199 140 D C 1.908 178.306 176.300 0.163 0.000 0.997 140 D CA 0.706 54.798 54.000 0.154 0.000 0.863 140 D CB -0.268 40.664 40.800 0.222 0.000 0.928 140 D HN 0.261 nan 8.370 nan 0.000 0.458 141 F N 1.049 120.938 119.950 -0.101 0.000 2.234 141 F HA -0.023 4.505 4.527 0.003 0.000 0.299 141 F C 2.506 178.233 175.800 -0.121 0.000 1.087 141 F CA 0.392 58.311 58.000 -0.136 0.000 1.340 141 F CB -0.528 38.353 39.000 -0.199 0.000 1.031 141 F HN -0.157 nan 8.300 nan 0.000 0.500 142 R N 0.392 120.946 120.500 0.090 0.000 2.070 142 R HA -0.163 4.178 4.340 0.003 0.000 0.232 142 R C 2.384 178.666 176.300 -0.030 0.000 1.138 142 R CA 1.586 57.695 56.100 0.014 0.000 0.936 142 R CB -0.581 29.722 30.300 0.004 0.000 0.839 142 R HN 0.214 nan 8.270 nan 0.000 0.429 143 A N 0.404 123.206 122.820 -0.031 0.000 1.972 143 A HA -0.085 4.237 4.320 0.003 0.000 0.219 143 A C 2.266 179.793 177.584 -0.095 0.000 1.169 143 A CA 1.656 53.660 52.037 -0.056 0.000 0.635 143 A CB -0.603 18.373 19.000 -0.040 0.000 0.810 143 A HN 0.565 nan 8.150 nan 0.000 0.446 144 A N -0.384 122.367 122.820 -0.115 0.000 1.929 144 A HA 0.068 4.390 4.320 0.003 0.000 0.216 144 A C 2.130 179.594 177.584 -0.200 0.000 1.176 144 A CA 1.309 53.245 52.037 -0.168 0.000 0.628 144 A CB -0.460 18.404 19.000 -0.228 0.000 0.816 144 A HN 0.461 nan 8.150 nan 0.000 0.444 145 L N -0.540 120.575 121.223 -0.180 0.000 2.072 145 L HA -0.095 4.246 4.340 0.003 0.000 0.205 145 L C 2.404 179.135 176.870 -0.232 0.000 1.079 145 L CA 0.992 55.709 54.840 -0.205 0.000 0.752 145 L CB -0.480 41.496 42.059 -0.138 0.000 0.906 145 L HN 0.347 nan 8.230 nan 0.000 0.436 146 I N -0.025 120.445 120.570 -0.168 0.000 2.286 146 I HA -0.200 3.972 4.170 0.003 0.000 0.248 146 I C 2.608 178.603 176.117 -0.204 0.000 1.115 146 I CA 1.385 62.590 61.300 -0.159 0.000 1.392 146 I CB -0.912 37.030 38.000 -0.097 0.000 1.065 146 I HN 0.287 nan 8.210 nan 0.000 0.418 147 G N 0.612 109.293 108.800 -0.199 0.000 2.422 147 G HA2 -0.160 3.801 3.960 0.003 0.000 0.218 147 G HA3 -0.160 3.801 3.960 0.003 0.000 0.218 147 G C 1.708 176.418 174.900 -0.315 0.000 1.146 147 G CA 0.779 45.755 45.100 -0.206 0.000 0.769 147 G HN 0.244 nan 8.290 nan 0.000 0.547 148 V N 0.776 120.430 119.914 -0.434 0.000 2.323 148 V HA -0.061 4.060 4.120 0.003 0.000 0.244 148 V C 2.896 178.305 176.094 -1.142 0.000 1.041 148 V CA 1.291 63.153 62.300 -0.730 0.000 1.025 148 V CB -0.461 30.936 31.823 -0.709 0.000 0.656 148 V HN 0.329 nan 8.190 nan 0.000 0.451 149 L N -0.174 120.518 121.223 -0.885 0.000 2.043 149 L HA -0.259 4.082 4.340 0.003 0.000 0.212 149 L C 2.582 179.184 176.870 -0.446 0.000 1.075 149 L CA 1.890 56.316 54.840 -0.690 0.000 0.752 149 L CB -0.629 41.233 42.059 -0.329 0.000 0.891 149 L HN 0.408 nan 8.230 nan 0.000 0.432 150 E N -0.703 119.307 120.200 -0.316 0.000 2.072 150 E HA -0.177 4.175 4.350 0.003 0.000 0.191 150 E C 2.110 178.610 176.600 -0.166 0.000 0.985 150 E CA 1.702 57.995 56.400 -0.179 0.000 0.801 150 E CB -0.132 29.493 29.700 -0.125 0.000 0.750 150 E HN 0.478 nan 8.360 nan 0.000 0.452 151 T N 0.583 114.996 114.554 -0.235 0.000 2.699 151 T HA -0.188 4.164 4.350 0.003 0.000 0.268 151 T C 1.294 175.985 174.700 -0.015 0.000 1.036 151 T CA 1.308 63.328 62.100 -0.134 0.000 1.147 151 T CB -0.284 68.495 68.868 -0.148 0.000 0.862 151 T HN 0.305 nan 8.240 nan 0.000 0.446 152 W N 1.844 122.956 121.300 -0.313 0.000 2.363 152 W HA 0.023 4.684 4.660 0.002 0.000 0.296 152 W C 2.400 178.716 176.519 -0.339 0.000 1.212 152 W CA 0.116 57.175 57.345 -0.476 0.000 1.260 152 W CB -1.289 27.475 29.460 -1.159 0.000 1.131 152 W HN 0.434 nan 8.180 nan 0.000 0.530 153 Q N -0.083 119.666 119.800 -0.086 0.000 2.079 153 Q HA -0.125 4.217 4.340 0.003 0.000 0.200 153 Q C 2.319 178.379 176.000 0.101 0.000 0.974 153 Q CA 1.345 57.211 55.803 0.105 0.000 0.840 153 Q CB -0.376 28.435 28.738 0.122 0.000 0.898 153 Q HN 0.240 nan 8.270 nan 0.000 0.430 154 R N 0.403 120.933 120.500 0.050 0.000 2.091 154 R HA -0.129 4.212 4.340 0.003 0.000 0.238 154 R C 2.269 178.598 176.300 0.047 0.000 1.136 154 R CA 1.344 57.470 56.100 0.043 0.000 0.959 154 R CB -0.173 30.140 30.300 0.023 0.000 0.856 154 R HN 0.203 nan 8.270 nan 0.000 0.437 155 R N -0.523 120.030 120.500 0.087 0.000 2.092 155 R HA -0.055 4.287 4.340 0.003 0.000 0.231 155 R C 2.185 178.531 176.300 0.078 0.000 1.119 155 R CA 1.712 57.894 56.100 0.135 0.000 0.970 155 R CB -0.257 30.172 30.300 0.216 0.000 0.864 155 R HN 0.229 nan 8.270 nan 0.000 0.440 156 T N 0.821 115.419 114.554 0.072 0.000 2.857 156 T HA -0.028 4.323 4.350 0.003 0.000 0.266 156 T C 1.986 176.317 174.700 -0.615 0.000 1.048 156 T CA 1.088 62.999 62.100 -0.315 0.000 1.139 156 T CB -0.150 68.680 68.868 -0.064 0.000 0.874 156 T HN 0.318 nan 8.240 nan 0.000 0.455 157 A N 1.611 124.295 122.820 -0.227 0.000 1.883 157 A HA -0.227 4.094 4.320 0.003 0.000 0.217 157 A C 2.310 179.863 177.584 -0.052 0.000 1.186 157 A CA 1.971 53.964 52.037 -0.072 0.000 0.624 157 A CB -0.807 18.223 19.000 0.049 0.000 0.822 157 A HN 0.551 nan 8.150 nan 0.000 0.444 158 Q N -0.972 118.786 119.800 -0.070 0.000 2.084 158 Q HA -0.182 4.160 4.340 0.003 0.000 0.202 158 Q C 2.034 177.979 176.000 -0.091 0.000 0.978 158 Q CA 1.688 57.464 55.803 -0.046 0.000 0.844 158 Q CB -0.250 28.473 28.738 -0.026 0.000 0.898 158 Q HN 0.525 nan 8.270 nan 0.000 0.426 159 L N 0.287 121.366 121.223 -0.239 0.000 2.042 159 L HA -0.182 4.159 4.340 0.003 0.000 0.210 159 L C 2.008 178.862 176.870 -0.026 0.000 1.076 159 L CA 1.697 56.356 54.840 -0.302 0.000 0.749 159 L CB -0.573 41.034 42.059 -0.752 0.000 0.893 159 L HN 0.239 nan 8.230 nan 0.000 0.432 160 F N -0.179 119.712 119.950 -0.098 0.000 2.186 160 F HA -0.064 4.464 4.527 0.002 0.000 0.299 160 F C 2.637 178.442 175.800 0.007 0.000 1.090 160 F CA 0.899 58.895 58.000 -0.007 0.000 1.307 160 F CB -1.022 38.016 39.000 0.062 0.000 1.019 160 F HN 0.091 nan 8.300 nan 0.000 0.489 161 R N 0.152 120.762 120.500 0.183 0.000 2.091 161 R HA -0.186 4.155 4.340 0.003 0.000 0.238 161 R C 2.157 178.496 176.300 0.065 0.000 1.136 161 R CA 1.540 57.702 56.100 0.102 0.000 0.959 161 R CB -0.445 29.895 30.300 0.067 0.000 0.856 161 R HN 0.331 nan 8.270 nan 0.000 0.437 162 E N 0.247 120.473 120.200 0.043 0.000 2.072 162 E HA -0.167 4.185 4.350 0.003 0.000 0.191 162 E C 1.904 178.516 176.600 0.020 0.000 0.985 162 E CA 1.006 57.415 56.400 0.015 0.000 0.801 162 E CB 0.003 29.692 29.700 -0.019 0.000 0.750 162 E HN 0.364 nan 8.360 nan 0.000 0.452 163 A N 0.871 123.718 122.820 0.046 0.000 1.940 163 A HA -0.251 4.070 4.320 0.003 0.000 0.219 163 A C 2.018 179.625 177.584 0.039 0.000 1.176 163 A CA 1.493 53.552 52.037 0.037 0.000 0.631 163 A CB -0.437 18.602 19.000 0.065 0.000 0.814 163 A HN 0.305 nan 8.150 nan 0.000 0.446 164 Q N -0.858 118.974 119.800 0.053 0.000 2.079 164 Q HA -0.072 4.270 4.340 0.003 0.000 0.200 164 Q C 2.437 178.454 176.000 0.028 0.000 0.974 164 Q CA 1.204 57.032 55.803 0.041 0.000 0.840 164 Q CB -0.377 28.392 28.738 0.051 0.000 0.898 164 Q HN 0.682 nan 8.270 nan 0.000 0.430 165 A N 0.784 123.620 122.820 0.025 0.000 2.024 165 A HA -0.186 4.136 4.320 0.003 0.000 0.220 165 A C 2.103 179.693 177.584 0.009 0.000 1.164 165 A CA 1.550 53.596 52.037 0.016 0.000 0.643 165 A CB -0.674 18.334 19.000 0.013 0.000 0.806 165 A HN 0.671 nan 8.150 nan 0.000 0.451 166 C N -3.573 115.731 119.300 0.007 0.000 3.000 166 C HA 0.618 5.080 4.460 0.003 0.000 0.286 166 C C 1.530 176.522 174.990 0.002 0.000 1.343 166 C CA -0.246 58.772 59.018 0.001 0.000 1.742 166 C CB -0.745 26.991 27.740 -0.007 0.000 2.200 166 C HN 1.639 nan 8.230 nan 0.000 0.621 167 G N 1.334 110.139 108.800 0.009 0.000 2.160 167 G HA2 -0.232 3.729 3.960 0.003 0.000 0.244 167 G HA3 -0.232 3.729 3.960 0.003 0.000 0.244 167 G C 0.434 175.341 174.900 0.012 0.000 1.022 167 G CA 0.646 45.752 45.100 0.011 0.000 0.741 167 G HN 0.683 nan 8.290 nan 0.000 0.508 168 E N -1.557 118.653 120.200 0.016 0.000 2.250 168 E HA 0.238 4.589 4.350 0.003 0.000 0.192 168 E C 0.760 177.413 176.600 0.088 0.000 0.986 168 E CA 0.415 56.830 56.400 0.025 0.000 0.849 168 E CB 0.348 30.039 29.700 -0.016 0.000 0.797 168 E HN 0.434 nan 8.360 nan 0.000 0.482 169 L N 0.578 121.839 121.223 0.062 0.000 2.410 169 L HA 0.244 4.586 4.340 0.003 0.000 0.270 169 L C -0.282 176.581 176.870 -0.012 0.000 0.983 169 L CA -0.710 54.127 54.840 -0.005 0.000 0.822 169 L CB 1.867 43.904 42.059 -0.037 0.000 1.285 169 L HN -0.128 nan 8.230 nan 0.000 0.409 170 S N 3.441 119.141 115.700 -0.001 0.000 2.593 170 S HA 0.491 4.962 4.470 0.003 0.000 0.269 170 S C 1.275 175.928 174.600 0.088 0.000 1.334 170 S CA 0.056 58.295 58.200 0.065 0.000 1.015 170 S CB 1.234 64.489 63.200 0.091 0.000 0.912 170 S HN 1.025 nan 8.310 nan 0.000 0.541 171 A N 1.346 124.197 122.820 0.053 0.000 2.019 171 A HA -0.061 4.260 4.320 0.003 0.000 0.219 171 A C 1.618 179.220 177.584 0.031 0.000 1.164 171 A CA 1.490 53.551 52.037 0.040 0.000 0.644 171 A CB -1.054 17.959 19.000 0.021 0.000 0.805 171 A HN 0.991 nan 8.150 nan 0.000 0.449 172 D N -1.023 119.383 120.400 0.010 0.000 2.352 172 D HA -0.055 4.586 4.640 0.003 0.000 0.232 172 D C 0.434 176.639 176.300 -0.158 0.000 1.055 172 D CA 0.161 54.120 54.000 -0.068 0.000 0.891 172 D CB -0.638 40.101 40.800 -0.102 0.000 0.897 172 D HN 0.548 nan 8.370 nan 0.000 0.529 173 H N 0.075 119.103 119.070 -0.071 0.000 2.483 173 H HA 0.284 4.841 4.556 0.002 0.000 0.338 173 H C -0.723 174.581 175.328 -0.041 0.000 1.152 173 H CA -0.418 55.574 56.048 -0.094 0.000 1.264 173 H CB 1.526 31.186 29.762 -0.169 0.000 1.510 173 H HN 0.055 nan 8.280 nan 0.000 0.530 174 D N 2.353 122.807 120.400 0.091 0.000 2.329 174 D HA 0.170 4.812 4.640 0.003 0.000 0.232 174 D C -1.841 174.552 176.300 0.156 0.000 1.088 174 D CA -2.381 51.677 54.000 0.096 0.000 0.835 174 D CB 1.690 42.531 40.800 0.068 0.000 1.078 174 D HN 0.154 nan 8.370 nan 0.000 0.495 175 P HA -0.090 nan 4.420 nan 0.000 0.216 175 P C 0.637 178.127 177.300 0.316 0.000 1.150 175 P CA 0.907 64.181 63.100 0.291 0.000 0.837 175 P CB 0.401 32.241 31.700 0.234 0.000 0.786 176 D N -0.370 120.153 120.400 0.205 0.000 2.097 176 D HA -0.102 4.540 4.640 0.003 0.000 0.197 176 D C 1.998 178.428 176.300 0.217 0.000 0.984 176 D CA 1.492 55.602 54.000 0.184 0.000 0.826 176 D CB -0.659 40.216 40.800 0.125 0.000 0.973 176 D HN 0.093 nan 8.370 nan 0.000 0.460 177 A N 1.191 124.124 122.820 0.189 0.000 1.902 177 A HA -0.137 4.184 4.320 0.003 0.000 0.217 177 A C 2.222 179.963 177.584 0.261 0.000 1.181 177 A CA 0.894 53.042 52.037 0.184 0.000 0.623 177 A CB -0.753 18.318 19.000 0.119 0.000 0.818 177 A HN 0.163 nan 8.150 nan 0.000 0.443 178 L N -0.385 121.016 121.223 0.297 0.000 2.083 178 L HA -0.073 4.269 4.340 0.003 0.000 0.209 178 L C 2.722 180.047 176.870 0.758 0.000 1.083 178 L CA 1.920 57.006 54.840 0.411 0.000 0.752 178 L CB -0.586 41.594 42.059 0.203 0.000 0.899 178 L HN 0.366 nan 8.230 nan 0.000 0.433 179 A N -1.084 122.134 122.820 0.663 0.000 1.930 179 A HA -0.233 4.089 4.320 0.003 0.000 0.217 179 A C 2.295 180.232 177.584 0.589 0.000 1.175 179 A CA 1.591 53.951 52.037 0.539 0.000 0.627 179 A CB -0.557 18.600 19.000 0.261 0.000 0.815 179 A HN 0.576 nan 8.150 nan 0.000 0.443 180 E N 0.026 120.496 120.200 0.449 0.000 2.047 180 E HA -0.074 4.277 4.350 0.003 0.000 0.191 180 E C 2.104 178.958 176.600 0.422 0.000 0.987 180 E CA 1.065 57.704 56.400 0.398 0.000 0.799 180 E CB -0.314 29.545 29.700 0.266 0.000 0.752 180 E HN 0.477 nan 8.360 nan 0.000 0.449 181 A N 0.623 123.699 122.820 0.426 0.000 1.940 181 A HA -0.202 4.119 4.320 0.003 0.000 0.219 181 A C 2.053 179.916 177.584 0.465 0.000 1.176 181 A CA 1.496 53.806 52.037 0.455 0.000 0.631 181 A CB -1.008 18.296 19.000 0.507 0.000 0.814 181 A HN 0.563 nan 8.150 nan 0.000 0.446 182 F N -1.030 119.119 119.950 0.331 0.000 2.095 182 F HA -0.187 4.342 4.527 0.002 0.000 0.298 182 F C 1.939 177.689 175.800 -0.084 0.000 1.104 182 F CA 1.892 59.828 58.000 -0.107 0.000 1.232 182 F CB -0.412 38.505 39.000 -0.137 0.000 0.987 182 F HN 0.383 nan 8.300 nan 0.000 0.475 183 W N 0.431 121.883 121.300 0.253 0.000 2.418 183 W HA -0.037 4.624 4.660 0.002 0.000 0.292 183 W C 2.359 178.924 176.519 0.077 0.000 1.213 183 W CA 1.098 58.564 57.345 0.203 0.000 1.283 183 W CB -0.488 29.184 29.460 0.353 0.000 1.119 183 W HN -0.008 nan 8.180 nan 0.000 0.542 184 I N 0.089 120.815 120.570 0.261 0.000 2.127 184 I HA -0.268 3.903 4.170 0.003 0.000 0.241 184 I C 2.637 178.739 176.117 -0.024 0.000 1.075 184 I CA 1.843 63.229 61.300 0.143 0.000 1.334 184 I CB -1.071 37.031 38.000 0.171 0.000 1.040 184 I HN 0.087 nan 8.210 nan 0.000 0.405 185 G N -0.536 108.186 108.800 -0.131 0.000 2.403 185 G HA2 -0.243 3.718 3.960 0.003 0.000 0.216 185 G HA3 -0.243 3.718 3.960 0.003 0.000 0.216 185 G C 1.539 175.781 174.900 -1.096 0.000 1.154 185 G CA 0.021 44.868 45.100 -0.422 0.000 0.784 185 G HN 0.539 nan 8.290 nan 0.000 0.538 186 W N 1.415 121.853 121.300 -1.437 0.000 2.355 186 W HA -0.059 4.603 4.660 0.003 0.000 0.309 186 W C 2.063 178.263 176.519 -0.532 0.000 1.206 186 W CA 1.285 57.874 57.345 -1.261 0.000 1.284 186 W CB 0.172 28.848 29.460 -1.306 0.000 1.145 186 W HN 0.206 nan 8.180 nan 0.000 0.502 187 E N 0.068 120.102 120.200 -0.277 0.000 2.077 187 E HA -0.162 4.189 4.350 0.003 0.000 0.193 187 E C 2.314 178.760 176.600 -0.256 0.000 0.989 187 E CA 1.571 57.859 56.400 -0.187 0.000 0.800 187 E CB -1.092 28.640 29.700 0.054 0.000 0.746 187 E HN 0.409 nan 8.360 nan 0.000 0.452 188 G N 1.301 109.951 108.800 -0.249 0.000 2.442 188 G HA2 -0.244 3.717 3.960 0.003 0.000 0.219 188 G HA3 -0.244 3.717 3.960 0.003 0.000 0.219 188 G C 1.738 176.478 174.900 -0.266 0.000 1.141 188 G CA 1.330 46.305 45.100 -0.209 0.000 0.763 188 G HN 0.392 nan 8.290 nan 0.000 0.554 189 A N 0.587 123.146 122.820 -0.435 0.000 1.898 189 A HA 0.134 4.456 4.320 0.003 0.000 0.216 189 A C 2.383 179.708 177.584 -0.431 0.000 1.181 189 A CA 1.142 52.934 52.037 -0.409 0.000 0.620 189 A CB -0.302 18.405 19.000 -0.490 0.000 0.819 189 A HN 0.355 nan 8.150 nan 0.000 0.442 190 I N -0.336 119.884 120.570 -0.584 0.000 2.286 190 I HA -0.238 3.933 4.170 0.003 0.000 0.248 190 I C 2.464 178.448 176.117 -0.222 0.000 1.115 190 I CA 1.155 62.201 61.300 -0.423 0.000 1.392 190 I CB -0.214 37.521 38.000 -0.443 0.000 1.065 190 I HN 0.452 nan 8.210 nan 0.000 0.418 191 L N 0.556 121.662 121.223 -0.194 0.000 2.012 191 L HA -0.249 4.092 4.340 0.003 0.000 0.210 191 L C 2.849 179.659 176.870 -0.100 0.000 1.073 191 L CA 1.593 56.364 54.840 -0.116 0.000 0.748 191 L CB -0.294 41.707 42.059 -0.096 0.000 0.891 191 L HN 0.176 nan 8.230 nan 0.000 0.431 192 R N 0.069 120.498 120.500 -0.119 0.000 2.075 192 R HA -0.050 4.291 4.340 0.003 0.000 0.232 192 R C 2.250 178.486 176.300 -0.106 0.000 1.126 192 R CA 1.329 57.371 56.100 -0.097 0.000 0.963 192 R CB -1.038 29.208 30.300 -0.091 0.000 0.858 192 R HN 0.541 nan 8.270 nan 0.000 0.435 193 A N 1.424 124.163 122.820 -0.135 0.000 1.902 193 A HA -0.189 4.133 4.320 0.003 0.000 0.217 193 A C 2.206 179.758 177.584 -0.052 0.000 1.181 193 A CA 1.688 53.642 52.037 -0.139 0.000 0.623 193 A CB -0.349 18.570 19.000 -0.134 0.000 0.818 193 A HN 0.263 nan 8.150 nan 0.000 0.443 194 K N -0.784 119.607 120.400 -0.015 0.000 2.148 194 K HA -0.085 4.236 4.320 0.003 0.000 0.204 194 K C 1.851 178.451 176.600 -0.000 0.000 1.050 194 K CA 1.289 57.590 56.287 0.025 0.000 0.942 194 K CB -0.231 32.272 32.500 0.005 0.000 0.724 194 K HN 0.356 nan 8.250 nan 0.000 0.446 195 L N 1.464 122.670 121.223 -0.029 0.000 2.056 195 L HA -0.082 4.259 4.340 0.003 0.000 0.207 195 L C 1.316 178.167 176.870 -0.032 0.000 1.078 195 L CA 1.830 56.653 54.840 -0.029 0.000 0.749 195 L CB -0.099 41.939 42.059 -0.036 0.000 0.901 195 L HN 0.166 nan 8.230 nan 0.000 0.433 196 E N -0.513 119.654 120.200 -0.054 0.000 2.474 196 E HA 0.125 4.476 4.350 0.003 0.000 0.194 196 E C 0.356 176.910 176.600 -0.077 0.000 1.041 196 E CA 0.175 56.534 56.400 -0.068 0.000 0.874 196 E CB 0.245 29.890 29.700 -0.092 0.000 0.914 196 E HN 0.377 nan 8.360 nan 0.000 0.498 197 L N 1.303 122.494 121.223 -0.054 0.000 3.597 197 L HA -0.297 4.045 4.340 0.003 0.000 0.440 197 L C -0.125 176.641 176.870 -0.173 0.000 1.277 197 L CA 0.676 55.515 54.840 -0.002 0.000 0.852 197 L CB -1.754 40.331 42.059 0.045 0.000 1.708 197 L HN 0.312 nan 8.230 nan 0.000 0.885 198 R N -2.218 117.986 120.500 -0.494 0.000 2.690 198 R HA 0.486 4.828 4.340 0.003 0.000 0.269 198 R C -2.677 172.965 176.300 -1.098 0.000 1.037 198 R CA -1.325 54.276 56.100 -0.831 0.000 0.877 198 R CB 1.024 31.093 30.300 -0.385 0.000 1.255 198 R HN -0.249 nan 8.270 nan 0.000 0.467 199 P HA -0.026 nan 4.420 nan 0.000 0.227 199 P C -0.167 176.740 177.300 -0.655 0.000 1.161 199 P CA 0.941 63.553 63.100 -0.813 0.000 0.788 199 P CB 0.132 31.498 31.700 -0.557 0.000 0.822 200 D N 1.299 121.440 120.400 -0.432 0.000 2.157 200 D HA -0.183 4.458 4.640 0.003 0.000 0.191 200 D C -0.775 175.450 176.300 -0.126 0.000 1.004 200 D CA 1.871 55.752 54.000 -0.199 0.000 0.854 200 D CB -2.015 38.733 40.800 -0.086 0.000 0.936 200 D HN 0.309 nan 8.370 nan 0.000 0.446 201 P HA -0.089 nan 4.420 nan 0.000 0.218 201 P C 1.386 178.683 177.300 -0.006 0.000 1.149 201 P CA 0.841 63.903 63.100 -0.063 0.000 0.817 201 P CB -0.027 31.611 31.700 -0.103 0.000 0.785 202 L N -1.620 119.552 121.223 -0.086 0.000 2.046 202 L HA -0.213 4.128 4.340 0.003 0.000 0.208 202 L C 2.505 179.561 176.870 0.310 0.000 1.077 202 L CA 1.725 56.624 54.840 0.098 0.000 0.747 202 L CB -1.278 40.812 42.059 0.051 0.000 0.896 202 L HN 0.168 nan 8.230 nan 0.000 0.432 203 H N -0.837 118.335 119.070 0.171 0.000 2.357 203 H HA -0.089 4.469 4.556 0.002 0.000 0.301 203 H C 2.564 177.975 175.328 0.137 0.000 1.082 203 H CA 1.003 57.136 56.048 0.142 0.000 1.342 203 H CB 0.122 29.931 29.762 0.079 0.000 1.389 203 H HN 0.266 nan 8.280 nan 0.000 0.511 204 S N 1.061 116.908 115.700 0.244 0.000 2.353 204 S HA -0.210 4.261 4.470 0.003 0.000 0.222 204 S C 1.876 176.607 174.600 0.219 0.000 1.035 204 S CA 1.397 59.706 58.200 0.182 0.000 1.025 204 S CB -0.573 62.712 63.200 0.140 0.000 0.902 204 S HN 0.332 nan 8.310 nan 0.000 0.440 205 F N 3.233 123.271 119.950 0.147 0.000 2.043 205 F HA -0.243 4.285 4.527 0.002 0.000 0.297 205 F C 2.763 178.720 175.800 0.262 0.000 1.121 205 F CA 2.169 60.279 58.000 0.184 0.000 1.199 205 F CB -1.281 37.818 39.000 0.165 0.000 0.968 205 F HN 0.333 nan 8.300 nan 0.000 0.478 206 T N -0.786 113.841 114.554 0.122 0.000 2.867 206 T HA -0.209 4.143 4.350 0.003 0.000 0.268 206 T C 2.137 176.859 174.700 0.037 0.000 1.057 206 T CA 1.265 63.375 62.100 0.017 0.000 1.136 206 T CB -0.726 68.294 68.868 0.253 0.000 0.874 206 T HN 0.557 nan 8.240 nan 0.000 0.466 207 R N 0.953 121.496 120.500 0.072 0.000 2.075 207 R HA -0.048 4.294 4.340 0.003 0.000 0.232 207 R C 2.200 178.500 176.300 -0.000 0.000 1.126 207 R CA 1.840 57.966 56.100 0.042 0.000 0.963 207 R CB -1.007 29.323 30.300 0.051 0.000 0.858 207 R HN 0.337 nan 8.270 nan 0.000 0.435 208 T N 0.425 114.970 114.554 -0.014 0.000 2.851 208 T HA -0.058 4.294 4.350 0.003 0.000 0.262 208 T C 1.235 175.846 174.700 -0.149 0.000 1.043 208 T CA 1.191 63.255 62.100 -0.061 0.000 1.140 208 T CB -0.308 68.555 68.868 -0.007 0.000 0.872 208 T HN 0.241 nan 8.240 nan 0.000 0.446 209 F N 2.008 121.771 119.950 -0.312 0.000 2.216 209 F HA 0.034 4.562 4.527 0.002 0.000 0.300 209 F C 2.283 178.017 175.800 -0.110 0.000 1.085 209 F CA 1.034 58.867 58.000 -0.278 0.000 1.326 209 F CB -0.511 38.186 39.000 -0.504 0.000 1.027 209 F HN 0.200 nan 8.300 nan 0.000 0.497 210 G N -0.209 108.653 108.800 0.104 0.000 2.535 210 G HA2 -0.226 3.736 3.960 0.003 0.000 0.218 210 G HA3 -0.226 3.736 3.960 0.003 0.000 0.218 210 G C 1.700 176.651 174.900 0.084 0.000 1.122 210 G CA 0.290 45.521 45.100 0.218 0.000 0.769 210 G HN 0.326 nan 8.290 nan 0.000 0.549 211 R N -0.582 119.803 120.500 -0.192 0.000 2.299 211 R HA 0.071 4.412 4.340 0.003 0.000 0.197 211 R C 1.605 177.681 176.300 -0.374 0.000 0.971 211 R CA 0.078 56.036 56.100 -0.237 0.000 1.030 211 R CB -0.100 30.058 30.300 -0.236 0.000 0.932 211 R HN 0.370 nan 8.270 nan 0.000 0.477 212 H N -0.307 118.464 119.070 -0.498 0.000 2.518 212 H HA -0.035 4.523 4.556 0.003 0.000 0.289 212 H C 0.162 174.870 175.328 -1.034 0.000 1.051 212 H CA 0.684 56.234 56.048 -0.829 0.000 1.280 212 H CB -0.112 28.874 29.762 -1.292 0.000 1.380 212 H HN 0.003 nan 8.280 nan 0.000 0.566 213 F N -0.070 119.733 119.950 -0.245 0.000 2.378 213 F HA 0.225 4.753 4.527 0.002 0.000 0.325 213 F C 1.044 176.761 175.800 -0.138 0.000 1.097 213 F CA -1.173 56.695 58.000 -0.221 0.000 1.079 213 F CB 0.687 39.571 39.000 -0.193 0.000 1.240 213 F HN -0.220 nan 8.300 nan 0.000 0.519 214 V N 0.000 119.950 119.914 0.061 0.000 2.409 214 V HA 0.000 4.122 4.120 0.003 0.000 0.244 214 V CA 0.000 62.312 62.300 0.021 0.000 1.235 214 V CB 0.000 31.831 31.823 0.013 0.000 1.184 214 V HN 0.000 nan 8.190 nan 0.000 0.556