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 3c6s_1_E DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSDGI TYLYWYLQKP GQSPHLLIYH DATA SEQUENCE LSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGIYYcAH NVELPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.280 176.300 -0.033 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 I N 0.804 121.358 120.570 -0.027 0.000 2.619 2 I HA 0.433 4.603 4.170 0.000 0.000 0.292 2 I C -0.625 175.510 176.117 0.031 0.000 1.100 2 I CA -1.099 60.165 61.300 -0.060 0.000 1.043 2 I CB 2.441 40.280 38.000 -0.269 0.000 1.239 2 I HN 0.020 nan 8.210 nan 0.000 0.420 3 V N 6.300 126.235 119.914 0.035 0.000 2.394 3 V HA 0.425 4.545 4.120 0.000 0.000 0.282 3 V C 0.033 176.177 176.094 0.084 0.000 1.031 3 V CA -0.512 61.827 62.300 0.064 0.000 0.881 3 V CB 1.580 33.433 31.823 0.050 0.000 0.982 3 V HN 0.536 nan 8.190 nan 0.000 0.451 4 M N 3.950 123.618 119.600 0.114 0.000 2.101 4 M HA 0.409 4.889 4.480 0.000 0.000 0.340 4 M C -0.195 176.182 176.300 0.129 0.000 1.057 4 M CA -0.146 55.235 55.300 0.135 0.000 0.984 4 M CB 1.107 33.792 32.600 0.142 0.000 1.560 4 M HN 0.523 nan 8.290 nan 0.000 0.435 5 T N 4.858 119.486 114.554 0.123 0.000 2.772 5 T HA 0.614 4.964 4.350 0.000 0.000 0.288 5 T C -0.091 174.683 174.700 0.122 0.000 0.994 5 T CA -0.727 61.436 62.100 0.104 0.000 0.951 5 T CB 1.222 70.134 68.868 0.073 0.000 0.933 5 T HN 0.649 nan 8.240 nan 0.000 0.447 6 Q N 1.555 121.425 119.800 0.117 0.000 2.456 6 Q HA 0.821 5.161 4.340 0.000 0.000 0.283 6 Q C -1.164 174.873 176.000 0.062 0.000 1.084 6 Q CA -1.466 54.411 55.803 0.123 0.000 0.801 6 Q CB 1.922 30.773 28.738 0.190 0.000 1.434 6 Q HN 0.590 nan 8.270 nan 0.000 0.419 7 A N 0.709 123.560 122.820 0.052 0.000 2.371 7 A HA 0.556 4.876 4.320 0.000 0.000 0.257 7 A C 0.951 178.478 177.584 -0.095 0.000 1.089 7 A CA 0.173 52.211 52.037 0.000 0.000 0.794 7 A CB 0.478 19.500 19.000 0.037 0.000 1.029 7 A HN 0.981 nan 8.150 nan 0.000 0.488 8 A N 1.613 124.276 122.820 -0.261 0.000 2.015 8 A HA 0.317 4.637 4.320 0.000 0.000 0.219 8 A C 0.349 177.435 177.584 -0.829 0.000 1.163 8 A CA 0.948 52.597 52.037 -0.647 0.000 0.646 8 A CB -0.315 18.094 19.000 -0.985 0.000 0.806 8 A HN 0.717 nan 8.150 nan 0.000 0.448 9 F N -1.413 118.564 119.950 0.045 0.000 2.599 9 F HA 0.510 5.037 4.527 0.000 0.000 0.311 9 F C 0.381 176.205 175.800 0.040 0.000 1.076 9 F CA -0.560 57.466 58.000 0.044 0.000 0.937 9 F CB 2.012 41.034 39.000 0.036 0.000 1.282 9 F HN 0.015 nan 8.300 nan 0.000 0.460 10 S N 0.382 116.223 115.700 0.235 0.000 2.704 10 S HA 0.525 4.995 4.470 0.000 0.000 0.305 10 S C -0.902 173.770 174.600 0.121 0.000 1.107 10 S CA -1.133 57.147 58.200 0.133 0.000 0.993 10 S CB 1.439 64.680 63.200 0.069 0.000 1.110 10 S HN 0.528 nan 8.310 nan 0.000 0.534 11 N N 2.132 120.877 118.700 0.074 0.000 2.518 11 N HA 0.343 5.083 4.740 0.000 0.000 0.266 11 N C -2.557 172.987 175.510 0.056 0.000 1.196 11 N CA -0.901 52.184 53.050 0.058 0.000 0.947 11 N CB 0.058 38.568 38.487 0.038 0.000 1.098 11 N HN 0.449 nan 8.380 nan 0.000 0.450 12 P HA 0.014 nan 4.420 nan 0.000 0.267 12 P C -0.558 176.772 177.300 0.051 0.000 1.200 12 P CA -0.113 63.035 63.100 0.080 0.000 0.772 12 P CB 0.718 32.487 31.700 0.115 0.000 0.855 13 V N 2.814 122.751 119.914 0.039 0.000 2.531 13 V HA 0.285 4.405 4.120 0.000 0.000 0.301 13 V C -0.332 175.759 176.094 -0.006 0.000 1.034 13 V CA -0.367 61.936 62.300 0.005 0.000 0.865 13 V CB 1.814 33.626 31.823 -0.019 0.000 0.995 13 V HN 0.523 nan 8.190 nan 0.000 0.424 14 T N 7.785 122.330 114.554 -0.016 0.000 2.916 14 T HA 0.323 4.673 4.350 0.000 0.000 0.303 14 T C 0.267 174.941 174.700 -0.043 0.000 1.025 14 T CA 0.090 62.171 62.100 -0.032 0.000 1.142 14 T CB 0.321 69.173 68.868 -0.027 0.000 0.947 14 T HN 0.574 nan 8.240 nan 0.000 0.544 15 L N 2.423 123.613 121.223 -0.054 0.000 2.529 15 L HA 0.212 4.552 4.340 0.000 0.000 0.287 15 L C 1.745 178.585 176.870 -0.050 0.000 1.241 15 L CA 0.814 55.623 54.840 -0.053 0.000 0.857 15 L CB -0.092 41.933 42.059 -0.057 0.000 1.113 15 L HN 1.045 nan 8.230 nan 0.000 0.504 16 G N 0.810 109.578 108.800 -0.053 0.000 2.189 16 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 16 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 16 G C 0.313 175.178 174.900 -0.058 0.000 0.975 16 G CA 0.558 45.626 45.100 -0.054 0.000 0.644 16 G HN 0.848 nan 8.290 nan 0.000 0.537 17 T N -1.735 112.783 114.554 -0.060 0.000 2.922 17 T HA 0.745 5.095 4.350 0.000 0.000 0.281 17 T C 0.476 175.126 174.700 -0.082 0.000 1.005 17 T CA 0.511 62.575 62.100 -0.061 0.000 0.982 17 T CB 1.783 70.624 68.868 -0.046 0.000 1.158 17 T HN 1.465 nan 8.240 nan 0.000 0.566 18 S N -0.051 115.600 115.700 -0.082 0.000 2.554 18 S HA 0.711 5.181 4.470 0.000 0.000 0.278 18 S C -0.171 174.364 174.600 -0.108 0.000 1.242 18 S CA -0.757 57.378 58.200 -0.108 0.000 1.051 18 S CB 0.599 63.740 63.200 -0.097 0.000 0.986 18 S HN 1.263 nan 8.310 nan 0.000 0.502 19 A N 1.781 124.511 122.820 -0.150 0.000 2.340 19 A HA 0.796 5.116 4.320 0.000 0.000 0.331 19 A C -0.158 177.322 177.584 -0.173 0.000 1.140 19 A CA -0.800 51.147 52.037 -0.150 0.000 0.801 19 A CB 1.632 20.524 19.000 -0.179 0.000 1.234 19 A HN 1.038 nan 8.150 nan 0.000 0.469 20 S N 1.676 117.293 115.700 -0.139 0.000 2.707 20 S HA 0.653 5.123 4.470 0.000 0.000 0.303 20 S C -1.020 173.507 174.600 -0.122 0.000 1.132 20 S CA -0.412 57.710 58.200 -0.130 0.000 1.046 20 S CB -0.006 63.151 63.200 -0.072 0.000 1.004 20 S HN 0.515 nan 8.310 nan 0.000 0.483 21 I N 3.709 124.169 120.570 -0.184 0.000 2.404 21 I HA 0.411 4.581 4.170 0.000 0.000 0.293 21 I C 0.105 176.241 176.117 0.033 0.000 0.992 21 I CA -0.378 60.847 61.300 -0.125 0.000 1.149 21 I CB 2.255 40.090 38.000 -0.275 0.000 1.315 21 I HN 0.480 nan 8.210 nan 0.000 0.446 22 S N 4.151 119.948 115.700 0.162 0.000 2.651 22 S HA 0.633 5.103 4.470 0.000 0.000 0.291 22 S C -0.865 173.978 174.600 0.405 0.000 1.141 22 S CA -0.585 57.773 58.200 0.263 0.000 1.027 22 S CB 2.035 65.323 63.200 0.146 0.000 1.043 22 S HN 0.751 nan 8.310 nan 0.000 0.530 23 c N 2.199 121.055 118.600 0.425 0.000 3.173 23 c HA 0.869 5.439 4.570 0.000 0.000 0.310 23 c C -1.663 172.569 174.090 0.237 0.000 1.306 23 c CA -0.679 55.864 56.329 0.356 0.000 1.426 23 c CB 1.301 44.007 42.510 0.326 0.000 1.800 23 c HN 1.134 nan 8.230 nan 0.000 0.470 24 R N 2.440 123.040 120.500 0.166 0.000 2.707 24 R HA 0.783 5.123 4.340 0.000 0.000 0.272 24 R C -1.430 174.941 176.300 0.118 0.000 1.011 24 R CA -0.261 55.840 56.100 0.001 0.000 0.893 24 R CB 1.612 31.868 30.300 -0.072 0.000 1.233 24 R HN 0.687 nan 8.270 nan 0.000 0.464 25 S N -0.157 115.594 115.700 0.084 0.000 2.578 25 S HA 0.241 4.711 4.470 0.000 0.000 0.301 25 S C 0.686 175.309 174.600 0.039 0.000 1.091 25 S CA -0.336 57.945 58.200 0.134 0.000 1.032 25 S CB 1.604 64.957 63.200 0.255 0.000 1.064 25 S HN 0.724 nan 8.310 nan 0.000 0.508 26 S N 1.665 117.382 115.700 0.030 0.000 2.603 26 S HA 0.063 4.533 4.470 0.000 0.000 0.220 26 S C 1.073 175.667 174.600 -0.009 0.000 0.967 26 S CA 0.719 58.921 58.200 0.004 0.000 0.920 26 S CB -0.272 62.930 63.200 0.003 0.000 0.773 26 S HN 0.901 nan 8.310 nan 0.000 0.529 27 S N 0.571 116.309 115.700 0.063 0.000 2.546 27 S HA 0.045 4.515 4.470 0.000 0.000 0.282 27 S C 0.882 175.506 174.600 0.041 0.000 1.074 27 S CA 0.294 58.519 58.200 0.041 0.000 1.254 27 S CB -0.415 62.803 63.200 0.029 0.000 1.103 27 S HN 0.473 nan 8.310 nan 0.000 0.589 28 D N 1.956 122.394 120.400 0.063 0.000 2.349 28 D HA 0.314 4.954 4.640 0.000 0.000 0.224 28 D C 1.533 177.841 176.300 0.013 0.000 1.029 28 D CA 0.953 54.982 54.000 0.049 0.000 0.879 28 D CB -0.518 40.330 40.800 0.081 0.000 0.906 28 D HN 0.867 nan 8.370 nan 0.000 0.528 29 G N 0.031 108.836 108.800 0.007 0.000 2.176 29 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 29 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 29 G C 0.140 174.990 174.900 -0.084 0.000 0.979 29 G CA 0.141 45.226 45.100 -0.024 0.000 0.641 29 G HN 0.435 nan 8.290 nan 0.000 0.530 30 I N 1.886 122.364 120.570 -0.153 0.000 2.396 30 I HA 0.348 4.518 4.170 0.000 0.000 0.292 30 I C 0.330 176.235 176.117 -0.354 0.000 0.999 30 I CA -0.350 60.704 61.300 -0.410 0.000 1.310 30 I CB 1.556 39.018 38.000 -0.897 0.000 1.404 30 I HN -0.007 nan 8.210 nan 0.000 0.496 31 T N 5.936 120.306 114.554 -0.307 0.000 2.762 31 T HA 0.250 4.600 4.350 0.000 0.000 0.303 31 T C -0.203 174.356 174.700 -0.234 0.000 0.977 31 T CA -0.163 61.853 62.100 -0.139 0.000 0.961 31 T CB -0.180 68.675 68.868 -0.021 0.000 0.944 31 T HN 0.217 nan 8.240 nan 0.000 0.481 32 Y N 3.673 123.959 120.300 -0.023 0.000 2.851 32 Y HA 0.276 4.826 4.550 -0.000 0.000 0.369 32 Y C 0.397 176.348 175.900 0.085 0.000 1.226 32 Y CA -0.645 57.507 58.100 0.088 0.000 1.949 32 Y CB -0.030 38.546 38.460 0.192 0.000 2.059 32 Y HN 0.357 nan 8.280 nan 0.000 0.420 33 L N 2.120 123.267 121.223 -0.127 0.000 2.322 33 L HA 0.496 4.836 4.340 0.000 0.000 0.281 33 L C -1.607 175.012 176.870 -0.417 0.000 1.014 33 L CA -0.727 53.898 54.840 -0.358 0.000 0.815 33 L CB 1.014 42.554 42.059 -0.866 0.000 1.247 33 L HN 0.231 nan 8.230 nan 0.000 0.421 34 Y N 2.980 123.057 120.300 -0.371 0.000 2.536 34 Y HA 0.459 5.009 4.550 -0.000 0.000 0.347 34 Y C -0.925 174.724 175.900 -0.418 0.000 1.000 34 Y CA -0.446 57.477 58.100 -0.296 0.000 1.051 34 Y CB 1.919 40.275 38.460 -0.173 0.000 1.259 34 Y HN 0.540 nan 8.280 nan 0.000 0.468 35 W N 1.994 123.224 121.300 -0.117 0.000 2.739 35 W HA 0.624 5.284 4.660 0.000 0.000 0.331 35 W C -1.561 174.802 176.519 -0.260 0.000 1.049 35 W CA -0.765 56.556 57.345 -0.041 0.000 1.234 35 W CB 1.304 30.783 29.460 0.032 0.000 1.404 35 W HN 0.341 nan 8.180 nan 0.000 0.477 36 Y N 2.991 123.547 120.300 0.426 0.000 2.429 36 Y HA 0.589 5.139 4.550 -0.000 0.000 0.342 36 Y C -0.349 175.587 175.900 0.060 0.000 1.004 36 Y CA -1.324 56.892 58.100 0.194 0.000 1.075 36 Y CB 1.578 40.154 38.460 0.193 0.000 1.214 36 Y HN 0.152 nan 8.280 nan 0.000 0.455 37 L N 3.211 124.303 121.223 -0.217 0.000 2.307 37 L HA 0.487 4.827 4.340 0.000 0.000 0.284 37 L C -0.801 175.888 176.870 -0.303 0.000 1.023 37 L CA -0.627 53.916 54.840 -0.494 0.000 0.810 37 L CB 1.680 43.279 42.059 -0.767 0.000 1.231 37 L HN 0.741 nan 8.230 nan 0.000 0.423 38 Q N 4.519 124.254 119.800 -0.109 0.000 2.413 38 Q HA 0.357 4.697 4.340 0.000 0.000 0.258 38 Q C -0.931 175.064 176.000 -0.009 0.000 1.037 38 Q CA -0.557 55.261 55.803 0.024 0.000 0.764 38 Q CB 0.855 29.701 28.738 0.179 0.000 1.217 38 Q HN 0.638 nan 8.270 nan 0.000 0.490 39 K N 3.308 123.723 120.400 0.025 0.000 2.180 39 K HA 0.290 4.610 4.320 0.000 0.000 0.251 39 K C -2.370 174.252 176.600 0.037 0.000 1.014 39 K CA -1.689 54.616 56.287 0.031 0.000 0.913 39 K CB 0.276 32.817 32.500 0.068 0.000 1.008 39 K HN 0.424 nan 8.250 nan 0.000 0.490 40 P HA -0.053 nan 4.420 nan 0.000 0.263 40 P C 0.374 177.692 177.300 0.029 0.000 1.195 40 P CA 0.784 63.906 63.100 0.035 0.000 0.762 40 P CB 0.368 32.086 31.700 0.029 0.000 0.799 41 G N 1.748 110.566 108.800 0.031 0.000 2.175 41 G HA2 -0.279 3.681 3.960 0.000 0.000 0.265 41 G HA3 -0.279 3.681 3.960 0.000 0.000 0.265 41 G C 0.120 175.029 174.900 0.016 0.000 0.979 41 G CA 0.071 45.184 45.100 0.021 0.000 0.663 41 G HN 0.581 nan 8.290 nan 0.000 0.533 42 Q N -0.417 119.398 119.800 0.025 0.000 2.333 42 Q HA 0.682 5.022 4.340 0.000 0.000 0.266 42 Q C 0.153 176.166 176.000 0.023 0.000 1.053 42 Q CA -0.575 55.243 55.803 0.026 0.000 0.890 42 Q CB 1.377 30.143 28.738 0.046 0.000 1.337 42 Q HN 0.227 nan 8.270 nan 0.000 0.474 43 S N 1.473 117.186 115.700 0.021 0.000 2.614 43 S HA 0.330 4.800 4.470 0.000 0.000 0.265 43 S C -2.280 172.341 174.600 0.034 0.000 1.303 43 S CA -0.979 57.221 58.200 -0.000 0.000 1.000 43 S CB 0.254 63.448 63.200 -0.010 0.000 0.935 43 S HN 0.342 nan 8.310 nan 0.000 0.551 44 P HA 0.171 nan 4.420 nan 0.000 0.270 44 P C -0.724 176.660 177.300 0.140 0.000 1.223 44 P CA -0.023 63.082 63.100 0.008 0.000 0.785 44 P CB 0.289 31.899 31.700 -0.150 0.000 0.923 45 H N 0.276 119.430 119.070 0.140 0.000 2.851 45 H HA 0.437 4.993 4.556 0.000 0.000 0.372 45 H C -1.196 174.284 175.328 0.253 0.000 1.158 45 H CA -1.303 54.844 56.048 0.164 0.000 1.159 45 H CB 0.812 30.609 29.762 0.059 0.000 1.757 45 H HN 0.206 nan 8.280 nan 0.000 0.546 46 L N 2.594 124.010 121.223 0.322 0.000 2.410 46 L HA 0.085 4.425 4.340 0.000 0.000 0.273 46 L C 0.088 176.991 176.870 0.055 0.000 1.152 46 L CA 0.163 55.044 54.840 0.067 0.000 0.855 46 L CB 0.080 42.193 42.059 0.091 0.000 1.129 46 L HN 0.775 nan 8.230 nan 0.000 0.463 47 L N 4.929 126.121 121.223 -0.052 0.000 2.435 47 L HA 0.317 4.657 4.340 0.000 0.000 0.195 47 L C -0.015 176.863 176.870 0.014 0.000 1.072 47 L CA 0.091 54.906 54.840 -0.042 0.000 0.833 47 L CB 0.244 42.243 42.059 -0.101 0.000 1.081 47 L HN 0.447 nan 8.230 nan 0.000 0.485 48 I N -0.408 120.192 120.570 0.050 0.000 2.619 48 I HA 0.267 4.437 4.170 0.000 0.000 0.292 48 I C -1.285 174.812 176.117 -0.034 0.000 1.100 48 I CA -0.578 60.745 61.300 0.039 0.000 1.043 48 I CB 2.010 40.127 38.000 0.196 0.000 1.239 48 I HN 0.008 nan 8.210 nan 0.000 0.420 49 Y N 1.779 121.919 120.300 -0.267 0.000 2.536 49 Y HA 0.550 5.100 4.550 -0.000 0.000 0.347 49 Y C 0.244 175.779 175.900 -0.608 0.000 1.000 49 Y CA -1.245 56.456 58.100 -0.664 0.000 1.051 49 Y CB 0.767 38.932 38.460 -0.491 0.000 1.259 49 Y HN 0.687 nan 8.280 nan 0.000 0.468 50 H N 3.144 121.700 119.070 -0.856 0.000 2.692 50 H HA -0.241 4.315 4.556 0.000 0.000 0.316 50 H C 0.629 175.681 175.328 -0.461 0.000 1.176 50 H CA 0.443 56.140 56.048 -0.585 0.000 1.142 50 H CB -0.685 28.843 29.762 -0.389 0.000 1.475 50 H HN 0.892 nan 8.280 nan 0.000 0.423 51 L N -1.607 119.425 121.223 -0.319 0.000 3.417 51 L HA -0.396 3.944 4.340 0.000 0.000 0.368 51 L C 1.189 178.003 176.870 -0.092 0.000 0.810 51 L CA 2.776 57.506 54.840 -0.184 0.000 3.108 51 L CB -1.507 40.485 42.059 -0.111 0.000 0.687 51 L HN 0.397 nan 8.230 nan 0.000 0.756 52 S N -0.979 114.621 115.700 -0.166 0.000 2.787 52 S HA 0.356 4.826 4.470 0.000 0.000 0.255 52 S C 0.105 174.574 174.600 -0.218 0.000 1.051 52 S CA -0.148 57.977 58.200 -0.125 0.000 1.124 52 S CB 0.298 63.451 63.200 -0.079 0.000 1.104 52 S HN 0.513 nan 8.310 nan 0.000 0.623 53 N N 2.145 120.575 118.700 -0.451 0.000 2.434 53 N HA 0.398 5.138 4.740 0.000 0.000 0.272 53 N C -0.956 174.244 175.510 -0.516 0.000 1.040 53 N CA -0.308 52.366 53.050 -0.626 0.000 0.956 53 N CB 0.837 38.593 38.487 -1.218 0.000 1.108 53 N HN 0.086 nan 8.380 nan 0.000 0.481 54 L N 1.781 122.886 121.223 -0.197 0.000 2.367 54 L HA 0.283 4.623 4.340 0.000 0.000 0.275 54 L C 1.049 177.991 176.870 0.120 0.000 1.129 54 L CA -0.129 54.695 54.840 -0.027 0.000 0.839 54 L CB 0.258 42.330 42.059 0.020 0.000 1.133 54 L HN 0.563 nan 8.230 nan 0.000 0.453 55 A N 2.703 125.626 122.820 0.172 0.000 2.448 55 A HA 0.283 4.603 4.320 0.000 0.000 0.239 55 A C 0.590 178.238 177.584 0.106 0.000 1.080 55 A CA -0.160 51.993 52.037 0.193 0.000 0.779 55 A CB 0.100 19.182 19.000 0.137 0.000 1.026 55 A HN 0.677 nan 8.150 nan 0.000 0.499 56 S N -0.039 115.708 115.700 0.078 0.000 2.546 56 S HA 0.401 4.871 4.470 0.000 0.000 0.290 56 S C 1.427 176.045 174.600 0.030 0.000 1.290 56 S CA 1.063 59.292 58.200 0.048 0.000 1.069 56 S CB -0.302 62.915 63.200 0.027 0.000 0.846 56 S HN 2.470 nan 8.310 nan 0.000 0.495 57 G N 2.819 111.635 108.800 0.027 0.000 2.179 57 G HA2 -0.222 3.738 3.960 0.000 0.000 0.260 57 G HA3 -0.222 3.738 3.960 0.000 0.000 0.260 57 G C 0.071 174.983 174.900 0.019 0.000 0.977 57 G CA 0.120 45.229 45.100 0.016 0.000 0.641 57 G HN 1.015 nan 8.290 nan 0.000 0.533 58 V N 3.460 123.390 119.914 0.027 0.000 2.461 58 V HA 0.478 4.598 4.120 0.000 0.000 0.275 58 V C -0.854 175.301 176.094 0.102 0.000 1.047 58 V CA -1.128 61.181 62.300 0.014 0.000 0.955 58 V CB 1.335 33.135 31.823 -0.038 0.000 0.988 58 V HN 0.295 nan 8.190 nan 0.000 0.471 59 P HA 0.180 nan 4.420 nan 0.000 0.276 59 P C -0.018 177.427 177.300 0.241 0.000 1.244 59 P CA -0.320 62.904 63.100 0.206 0.000 0.801 59 P CB 0.799 32.630 31.700 0.220 0.000 1.006 60 D N 1.497 121.972 120.400 0.126 0.000 2.352 60 D HA -0.095 4.545 4.640 0.000 0.000 0.232 60 D C 1.026 177.351 176.300 0.042 0.000 1.055 60 D CA 0.348 54.401 54.000 0.089 0.000 0.891 60 D CB -0.244 40.583 40.800 0.045 0.000 0.897 60 D HN 0.333 nan 8.370 nan 0.000 0.529 61 R N -0.519 119.988 120.500 0.011 0.000 2.189 61 R HA 0.028 4.368 4.340 0.000 0.000 0.223 61 R C 0.158 176.277 176.300 -0.302 0.000 1.092 61 R CA 0.394 56.392 56.100 -0.170 0.000 0.989 61 R CB -0.300 29.832 30.300 -0.280 0.000 0.876 61 R HN 0.162 nan 8.270 nan 0.000 0.457 62 F N 1.250 121.177 119.950 -0.039 0.000 2.404 62 F HA 0.194 4.721 4.527 -0.000 0.000 0.345 62 F C 0.703 176.460 175.800 -0.071 0.000 1.110 62 F CA -0.429 57.531 58.000 -0.067 0.000 1.130 62 F CB 1.362 40.340 39.000 -0.037 0.000 1.129 62 F HN -0.086 nan 8.300 nan 0.000 0.500 63 S N 1.128 116.853 115.700 0.041 0.000 2.618 63 S HA 0.842 5.312 4.470 0.000 0.000 0.277 63 S C -0.898 173.694 174.600 -0.013 0.000 1.138 63 S CA -0.884 57.322 58.200 0.011 0.000 0.844 63 S CB 1.967 65.158 63.200 -0.014 0.000 1.127 63 S HN 0.604 nan 8.310 nan 0.000 0.474 64 S N 0.153 115.867 115.700 0.023 0.000 2.550 64 S HA 0.863 5.333 4.470 0.000 0.000 0.270 64 S C -1.205 173.457 174.600 0.104 0.000 1.145 64 S CA -0.012 58.244 58.200 0.092 0.000 0.852 64 S CB 1.265 64.598 63.200 0.222 0.000 1.119 64 S HN 1.888 nan 8.310 nan 0.000 0.465 65 S N 1.640 117.434 115.700 0.158 0.000 2.625 65 S HA 1.017 5.487 4.470 0.000 0.000 0.271 65 S C -0.109 174.623 174.600 0.220 0.000 1.161 65 S CA -0.229 58.051 58.200 0.133 0.000 0.820 65 S CB 1.002 64.249 63.200 0.079 0.000 1.137 65 S HN 1.998 nan 8.310 nan 0.000 0.470 66 G N 0.345 109.260 108.800 0.192 0.000 2.320 66 G HA2 0.498 4.458 3.960 0.000 0.000 0.297 66 G HA3 0.498 4.458 3.960 0.000 0.000 0.297 66 G C -0.477 174.522 174.900 0.164 0.000 1.344 66 G CA -0.075 45.163 45.100 0.228 0.000 0.851 66 G HN 1.568 nan 8.290 nan 0.000 0.567 67 S N -1.065 114.678 115.700 0.071 0.000 2.414 67 S HA 0.632 5.102 4.470 0.000 0.000 0.267 67 S C 1.866 176.554 174.600 0.146 0.000 1.165 67 S CA 0.664 58.893 58.200 0.048 0.000 1.028 67 S CB 0.709 63.886 63.200 -0.038 0.000 1.154 67 S HN 1.932 nan 8.310 nan 0.000 0.472 68 G N -0.217 108.640 108.800 0.096 0.000 2.572 68 G HA2 0.128 4.088 3.960 0.000 0.000 0.216 68 G HA3 0.128 4.088 3.960 0.000 0.000 0.216 68 G C 1.074 176.066 174.900 0.154 0.000 1.133 68 G CA 1.030 46.236 45.100 0.176 0.000 0.791 68 G HN 0.930 nan 8.290 nan 0.000 0.538 69 T N -4.531 109.911 114.554 -0.187 0.000 2.969 69 T HA 0.239 4.589 4.350 0.000 0.000 0.258 69 T C -0.122 174.026 174.700 -0.921 0.000 0.962 69 T CA -0.200 61.673 62.100 -0.378 0.000 0.903 69 T CB 0.996 69.761 68.868 -0.171 0.000 1.177 69 T HN -0.029 nan 8.240 nan 0.000 0.511 70 D N 0.877 120.627 120.400 -1.083 0.000 2.696 70 D HA 0.566 5.206 4.640 0.000 0.000 0.251 70 D C -1.510 174.351 176.300 -0.731 0.000 1.188 70 D CA -0.268 53.248 54.000 -0.806 0.000 0.876 70 D CB 2.013 42.622 40.800 -0.319 0.000 1.334 70 D HN 0.222 nan 8.370 nan 0.000 0.540 71 F N -0.157 119.855 119.950 0.103 0.000 2.603 71 F HA 0.570 5.097 4.527 0.000 0.000 0.317 71 F C 0.314 176.278 175.800 0.273 0.000 1.066 71 F CA -0.776 57.328 58.000 0.173 0.000 0.941 71 F CB 2.141 41.233 39.000 0.154 0.000 1.291 71 F HN -0.114 nan 8.300 nan 0.000 0.472 72 T N 2.659 117.507 114.554 0.490 0.000 3.143 72 T HA 0.398 4.748 4.350 0.000 0.000 0.312 72 T C -1.462 173.332 174.700 0.155 0.000 0.986 72 T CA -0.360 61.912 62.100 0.286 0.000 1.024 72 T CB 1.299 70.245 68.868 0.130 0.000 1.030 72 T HN 0.522 nan 8.240 nan 0.000 0.448 73 L N 3.658 124.788 121.223 -0.155 0.000 2.305 73 L HA 0.642 4.982 4.340 0.000 0.000 0.281 73 L C 0.203 176.878 176.870 -0.325 0.000 1.085 73 L CA -0.139 54.385 54.840 -0.527 0.000 0.813 73 L CB 0.575 41.793 42.059 -1.403 0.000 1.157 73 L HN 0.566 nan 8.230 nan 0.000 0.436 74 R N 5.436 125.798 120.500 -0.230 0.000 2.562 74 R HA 0.658 4.998 4.340 0.000 0.000 0.298 74 R C -1.408 174.733 176.300 -0.265 0.000 0.961 74 R CA -0.631 55.345 56.100 -0.206 0.000 0.881 74 R CB 1.024 31.245 30.300 -0.131 0.000 1.159 74 R HN 0.761 nan 8.270 nan 0.000 0.450 75 I N 3.944 124.315 120.570 -0.333 0.000 2.382 75 I HA 0.134 4.304 4.170 0.000 0.000 0.286 75 I C 1.204 177.117 176.117 -0.340 0.000 1.002 75 I CA -0.463 60.539 61.300 -0.497 0.000 1.135 75 I CB 2.102 39.755 38.000 -0.578 0.000 1.288 75 I HN 0.788 nan 8.210 nan 0.000 0.448 76 S N 5.673 121.189 115.700 -0.306 0.000 2.377 76 S HA 0.091 4.561 4.470 0.000 0.000 0.223 76 S C 0.981 175.486 174.600 -0.158 0.000 1.030 76 S CA 0.420 58.506 58.200 -0.189 0.000 0.970 76 S CB 0.058 63.170 63.200 -0.147 0.000 0.830 76 S HN 0.678 nan 8.310 nan 0.000 0.473 77 R N 1.083 121.478 120.500 -0.174 0.000 2.576 77 R HA 0.496 4.836 4.340 0.000 0.000 0.283 77 R C -1.603 174.614 176.300 -0.139 0.000 1.493 77 R CA -0.328 55.695 56.100 -0.128 0.000 1.170 77 R CB 1.874 32.118 30.300 -0.093 0.000 1.189 77 R HN 0.097 nan 8.270 nan 0.000 0.542 78 V N 2.722 122.556 119.914 -0.133 0.000 2.694 78 V HA -0.051 4.069 4.120 0.000 0.000 0.306 78 V C 0.650 176.703 176.094 -0.067 0.000 1.054 78 V CA 0.669 62.899 62.300 -0.117 0.000 1.161 78 V CB 0.576 32.344 31.823 -0.091 0.000 0.916 78 V HN 0.637 nan 8.190 nan 0.000 0.490 79 E N 2.525 122.702 120.200 -0.038 0.000 2.263 79 E HA 0.591 4.941 4.350 0.000 0.000 0.264 79 E C 0.814 177.423 176.600 0.015 0.000 0.923 79 E CA -0.351 56.044 56.400 -0.008 0.000 0.802 79 E CB 1.749 31.456 29.700 0.011 0.000 1.228 79 E HN 0.619 nan 8.360 nan 0.000 0.417 80 A N 1.549 124.372 122.820 0.004 0.000 1.972 80 A HA -0.213 4.107 4.320 0.000 0.000 0.219 80 A C 1.829 179.430 177.584 0.028 0.000 1.169 80 A CA 1.696 53.733 52.037 0.001 0.000 0.635 80 A CB -0.644 18.342 19.000 -0.023 0.000 0.810 80 A HN 0.763 nan 8.150 nan 0.000 0.446 81 E N -0.205 120.023 120.200 0.046 0.000 2.409 81 E HA -0.192 4.158 4.350 0.000 0.000 0.198 81 E C 0.155 176.831 176.600 0.128 0.000 1.024 81 E CA 1.123 57.566 56.400 0.071 0.000 0.861 81 E CB -0.351 29.392 29.700 0.073 0.000 0.788 81 E HN 0.492 nan 8.360 nan 0.000 0.521 82 D N 1.754 122.252 120.400 0.165 0.000 2.347 82 D HA -0.027 4.613 4.640 0.000 0.000 0.215 82 D C 1.016 177.482 176.300 0.277 0.000 0.976 82 D CA 0.584 54.755 54.000 0.285 0.000 0.884 82 D CB 0.116 41.082 40.800 0.277 0.000 0.915 82 D HN 0.230 nan 8.370 nan 0.000 0.526 83 V N -1.259 118.755 119.914 0.166 0.000 2.763 83 V HA 0.580 4.700 4.120 0.000 0.000 0.306 83 V C 0.697 176.851 176.094 0.099 0.000 1.059 83 V CA 0.265 62.654 62.300 0.148 0.000 1.138 83 V CB 0.663 32.534 31.823 0.081 0.000 0.940 83 V HN 0.268 nan 8.190 nan 0.000 0.489 84 G N 3.260 112.115 108.800 0.091 0.000 2.359 84 G HA2 0.306 4.266 3.960 0.000 0.000 0.293 84 G HA3 0.306 4.266 3.960 0.000 0.000 0.293 84 G C -1.434 173.436 174.900 -0.050 0.000 1.300 84 G CA -0.676 44.410 45.100 -0.022 0.000 0.888 84 G HN 0.955 nan 8.290 nan 0.000 0.541 85 I N 0.676 121.157 120.570 -0.148 0.000 2.354 85 I HA 0.403 4.573 4.170 0.000 0.000 0.292 85 I C -0.837 175.063 176.117 -0.361 0.000 0.989 85 I CA -0.688 60.495 61.300 -0.196 0.000 1.188 85 I CB 1.343 39.194 38.000 -0.248 0.000 1.342 85 I HN 0.394 nan 8.210 nan 0.000 0.457 86 Y N 5.895 126.109 120.300 -0.142 0.000 2.341 86 Y HA 0.410 4.960 4.550 -0.000 0.000 0.340 86 Y C -0.606 175.316 175.900 0.036 0.000 0.997 86 Y CA -0.291 57.822 58.100 0.023 0.000 1.149 86 Y CB 0.697 39.178 38.460 0.036 0.000 1.171 86 Y HN 0.343 nan 8.280 nan 0.000 0.494 87 Y N 1.987 122.565 120.300 0.464 0.000 2.377 87 Y HA 0.493 5.043 4.550 -0.000 0.000 0.339 87 Y C 0.196 176.401 175.900 0.507 0.000 1.011 87 Y CA -1.387 56.975 58.100 0.437 0.000 1.093 87 Y CB 1.179 39.839 38.460 0.333 0.000 1.201 87 Y HN 0.686 nan 8.280 nan 0.000 0.455 88 c N 0.980 119.818 118.600 0.398 0.000 2.370 88 c HA 1.009 5.579 4.570 0.000 0.000 0.354 88 c C 0.123 174.263 174.090 0.083 0.000 1.218 88 c CA -0.677 55.592 56.329 -0.101 0.000 2.154 88 c CB 0.057 42.252 42.510 -0.525 0.000 2.391 88 c HN 1.005 nan 8.230 nan 0.000 0.540 89 A N 1.648 124.440 122.820 -0.047 0.000 2.594 89 A HA 0.855 5.175 4.320 0.000 0.000 0.291 89 A C -0.715 176.800 177.584 -0.115 0.000 1.105 89 A CA -0.535 51.414 52.037 -0.147 0.000 0.694 89 A CB 1.117 19.961 19.000 -0.261 0.000 1.291 89 A HN 1.277 nan 8.150 nan 0.000 0.410 90 H N 0.224 119.190 119.070 -0.174 0.000 2.651 90 H HA 0.596 5.152 4.556 0.000 0.000 0.353 90 H C -1.162 174.105 175.328 -0.101 0.000 1.178 90 H CA -0.605 55.405 56.048 -0.063 0.000 1.224 90 H CB 1.992 31.720 29.762 -0.058 0.000 1.702 90 H HN 0.693 nan 8.280 nan 0.000 0.550 91 N N 2.071 120.886 118.700 0.192 0.000 2.672 91 N HA 0.145 4.885 4.740 0.000 0.000 0.295 91 N C 0.020 175.577 175.510 0.078 0.000 1.924 91 N CA -0.091 52.988 53.050 0.049 0.000 0.851 91 N CB 0.787 39.283 38.487 0.016 0.000 1.281 91 N HN 0.470 nan 8.380 nan 0.000 0.494 92 V N -1.820 118.238 119.914 0.240 0.000 3.612 92 V HA 0.410 4.530 4.120 0.000 0.000 0.268 92 V C 0.097 176.177 176.094 -0.022 0.000 1.365 92 V CA 0.303 62.599 62.300 -0.006 0.000 1.044 92 V CB -0.021 31.786 31.823 -0.028 0.000 0.820 92 V HN 0.450 nan 8.190 nan 0.000 0.444 93 E N 0.290 120.541 120.200 0.085 0.000 2.429 93 E HA 0.581 4.931 4.350 0.000 0.000 0.280 93 E C -1.541 175.120 176.600 0.102 0.000 1.068 93 E CA -1.128 55.299 56.400 0.045 0.000 0.837 93 E CB 1.456 31.149 29.700 -0.011 0.000 1.357 93 E HN 0.196 nan 8.360 nan 0.000 0.455 94 L N 1.042 122.285 121.223 0.034 0.000 2.325 94 L HA 0.559 4.899 4.340 0.000 0.000 0.279 94 L C -2.067 174.823 176.870 0.033 0.000 1.054 94 L CA -2.116 52.737 54.840 0.022 0.000 0.804 94 L CB 0.672 42.725 42.059 -0.009 0.000 1.200 94 L HN 0.497 nan 8.230 nan 0.000 0.436 95 P HA 0.249 nan 4.420 nan 0.000 0.277 95 P C -1.020 176.291 177.300 0.019 0.000 1.240 95 P CA -0.592 62.522 63.100 0.024 0.000 0.798 95 P CB 0.551 32.267 31.700 0.027 0.000 0.979 96 R N 0.877 121.319 120.500 -0.097 0.000 2.347 96 R HA 0.420 4.761 4.340 0.000 0.000 0.304 96 R C 0.381 176.478 176.300 -0.339 0.000 1.072 96 R CA -0.078 55.816 56.100 -0.342 0.000 0.980 96 R CB 0.014 30.107 30.300 -0.344 0.000 0.986 96 R HN 0.566 nan 8.270 nan 0.000 0.448 97 T N -0.219 114.010 114.554 -0.542 0.000 2.893 97 T HA 0.643 4.993 4.350 0.000 0.000 0.291 97 T C -0.544 173.864 174.700 -0.487 0.000 1.028 97 T CA -0.782 61.168 62.100 -0.250 0.000 0.995 97 T CB 1.122 70.035 68.868 0.076 0.000 1.051 97 T HN 0.285 nan 8.240 nan 0.000 0.470 98 F N 0.284 120.219 119.950 -0.023 0.000 2.561 98 F HA 0.703 5.230 4.527 0.000 0.000 0.321 98 F C 1.193 177.054 175.800 0.102 0.000 1.065 98 F CA -0.796 57.214 58.000 0.018 0.000 0.934 98 F CB 1.670 40.631 39.000 -0.064 0.000 1.215 98 F HN 1.018 nan 8.300 nan 0.000 0.471 99 G N 0.151 109.151 108.800 0.333 0.000 2.699 99 G HA2 0.343 4.303 3.960 0.000 0.000 0.246 99 G HA3 0.343 4.303 3.960 0.000 0.000 0.246 99 G C 0.981 176.095 174.900 0.357 0.000 1.219 99 G CA -0.146 45.128 45.100 0.291 0.000 0.866 99 G HN 0.969 nan 8.290 nan 0.000 0.572 100 G N -1.218 107.717 108.800 0.225 0.000 2.650 100 G HA2 0.478 4.438 3.960 0.000 0.000 0.214 100 G HA3 0.478 4.438 3.960 0.000 0.000 0.214 100 G C 0.972 175.935 174.900 0.104 0.000 1.136 100 G CA 0.904 46.114 45.100 0.183 0.000 0.789 100 G HN 2.003 nan 8.290 nan 0.000 0.536 101 G N -1.615 107.181 108.800 -0.007 0.000 2.788 101 G HA2 0.118 4.078 3.960 0.000 0.000 0.686 101 G HA3 0.118 4.078 3.960 0.000 0.000 0.686 101 G C -0.561 174.219 174.900 -0.200 0.000 1.147 101 G CA -0.390 44.456 45.100 -0.424 0.000 0.755 101 G HN 0.532 nan 8.290 nan 0.000 0.634 102 T N 2.602 117.094 114.554 -0.103 0.000 2.786 102 T HA 0.490 4.840 4.350 0.000 0.000 0.283 102 T C 0.447 175.178 174.700 0.051 0.000 0.992 102 T CA -0.553 61.536 62.100 -0.019 0.000 0.954 102 T CB 1.524 70.438 68.868 0.077 0.000 0.934 102 T HN 0.687 nan 8.240 nan 0.000 0.440 103 K N 3.345 123.780 120.400 0.057 0.000 2.339 103 K HA 0.302 4.622 4.320 0.000 0.000 0.286 103 K C -0.404 176.336 176.600 0.234 0.000 1.050 103 K CA -0.688 55.709 56.287 0.183 0.000 0.956 103 K CB 0.422 33.091 32.500 0.282 0.000 0.990 103 K HN 0.379 nan 8.250 nan 0.000 0.475 104 L N 4.321 125.704 121.223 0.265 0.000 2.313 104 L HA 0.198 4.538 4.340 0.000 0.000 0.282 104 L C -0.297 176.686 176.870 0.187 0.000 1.092 104 L CA 0.456 55.420 54.840 0.207 0.000 0.831 104 L CB 0.952 43.167 42.059 0.261 0.000 1.159 104 L HN 0.654 nan 8.230 nan 0.000 0.442 105 E N 5.234 125.531 120.200 0.162 0.000 2.191 105 E HA 0.367 4.717 4.350 0.000 0.000 0.274 105 E C -1.109 175.568 176.600 0.128 0.000 0.948 105 E CA -0.755 55.745 56.400 0.168 0.000 0.802 105 E CB 1.314 31.126 29.700 0.187 0.000 1.137 105 E HN 0.565 nan 8.360 nan 0.000 0.397 106 I N 3.670 124.315 120.570 0.125 0.000 2.392 106 I HA 0.233 4.403 4.170 0.000 0.000 0.295 106 I C 0.252 176.426 176.117 0.094 0.000 0.985 106 I CA -0.593 60.745 61.300 0.064 0.000 1.221 106 I CB 1.548 39.550 38.000 0.004 0.000 1.366 106 I HN 0.370 nan 8.210 nan 0.000 0.467 107 K N 7.487 127.907 120.400 0.034 0.000 2.183 107 K HA 0.574 4.895 4.320 0.000 0.000 0.274 107 K C -0.628 175.838 176.600 -0.222 0.000 1.009 107 K CA -0.458 55.827 56.287 -0.003 0.000 0.888 107 K CB 1.419 33.963 32.500 0.073 0.000 1.078 107 K HN 0.796 nan 8.250 nan 0.000 0.459 108 R N 1.545 121.698 120.500 -0.579 0.000 2.906 108 R HA 0.623 4.963 4.340 0.000 0.000 0.258 108 R C -1.201 174.842 176.300 -0.429 0.000 1.156 108 R CA -1.055 54.758 56.100 -0.479 0.000 0.996 108 R CB 0.532 30.541 30.300 -0.485 0.000 1.259 108 R HN 0.449 nan 8.270 nan 0.000 0.462 109 A N 0.990 123.685 122.820 -0.208 0.000 2.445 109 A HA 0.211 4.531 4.320 0.000 0.000 0.242 109 A C -0.618 177.003 177.584 0.062 0.000 1.075 109 A CA -0.209 51.801 52.037 -0.045 0.000 0.777 109 A CB -0.192 18.800 19.000 -0.013 0.000 1.013 109 A HN 0.657 nan 8.150 nan 0.000 0.493 110 D N 0.307 120.832 120.400 0.207 0.000 2.449 110 D HA 0.434 5.074 4.640 0.000 0.000 0.236 110 D C 0.104 176.563 176.300 0.265 0.000 1.149 110 D CA 1.559 55.763 54.000 0.340 0.000 0.878 110 D CB 0.779 41.737 40.800 0.263 0.000 1.198 110 D HN 0.790 nan 8.370 nan 0.000 0.446 111 A N 0.738 123.761 122.820 0.339 0.000 2.465 111 A HA 0.653 4.973 4.320 0.000 0.000 0.292 111 A C -0.510 177.197 177.584 0.205 0.000 1.041 111 A CA -0.672 51.504 52.037 0.232 0.000 0.718 111 A CB 1.319 20.439 19.000 0.200 0.000 1.266 111 A HN 0.555 nan 8.150 nan 0.000 0.403 112 A N 3.932 126.834 122.820 0.136 0.000 2.407 112 A HA 0.727 5.047 4.320 0.000 0.000 0.248 112 A C -2.183 175.415 177.584 0.022 0.000 1.082 112 A CA -1.238 50.833 52.037 0.056 0.000 0.785 112 A CB -0.315 18.731 19.000 0.075 0.000 1.020 112 A HN 0.601 nan 8.150 nan 0.000 0.489 113 P HA 0.167 nan 4.420 nan 0.000 0.275 113 P C -0.505 176.830 177.300 0.058 0.000 1.228 113 P CA 0.088 63.221 63.100 0.055 0.000 0.786 113 P CB 0.576 32.217 31.700 -0.097 0.000 0.927 114 T N 2.108 116.723 114.554 0.102 0.000 2.728 114 T HA 0.293 4.643 4.350 0.000 0.000 0.296 114 T C 0.185 174.946 174.700 0.102 0.000 0.940 114 T CA -0.287 61.863 62.100 0.084 0.000 1.013 114 T CB 0.221 69.141 68.868 0.087 0.000 0.912 114 T HN 0.093 nan 8.240 nan 0.000 0.484 115 V N 3.546 123.497 119.914 0.061 0.000 2.435 115 V HA 0.582 4.702 4.120 0.000 0.000 0.290 115 V C 0.125 176.238 176.094 0.032 0.000 1.030 115 V CA -0.639 61.692 62.300 0.052 0.000 0.881 115 V CB 1.762 33.578 31.823 -0.012 0.000 0.983 115 V HN 0.901 nan 8.190 nan 0.000 0.445 116 S N 4.757 120.490 115.700 0.055 0.000 2.557 116 S HA 0.683 5.153 4.470 0.000 0.000 0.291 116 S C -0.677 173.800 174.600 -0.205 0.000 1.116 116 S CA -0.389 57.762 58.200 -0.081 0.000 0.992 116 S CB 1.811 65.070 63.200 0.097 0.000 1.028 116 S HN 0.673 nan 8.310 nan 0.000 0.484 117 I N 2.734 123.069 120.570 -0.392 0.000 2.603 117 I HA 0.668 4.838 4.170 0.000 0.000 0.300 117 I C -1.870 173.878 176.117 -0.615 0.000 1.017 117 I CA -1.115 60.026 61.300 -0.265 0.000 1.098 117 I CB 1.120 39.138 38.000 0.029 0.000 1.279 117 I HN 0.582 nan 8.210 nan 0.000 0.437 118 F N 7.235 127.153 119.950 -0.054 0.000 2.562 118 F HA 0.494 5.021 4.527 0.000 0.000 0.319 118 F C -2.246 173.376 175.800 -0.296 0.000 1.154 118 F CA -1.804 56.081 58.000 -0.191 0.000 0.931 118 F CB 1.655 40.538 39.000 -0.195 0.000 1.198 118 F HN 0.247 nan 8.300 nan 0.000 0.444 119 P HA 0.271 nan 4.420 nan 0.000 0.276 119 P C -2.730 174.398 177.300 -0.287 0.000 1.261 119 P CA -1.712 60.984 63.100 -0.672 0.000 0.800 119 P CB 0.239 31.256 31.700 -1.140 0.000 1.066 120 P HA 0.035 nan 4.420 nan 0.000 0.268 120 P C 0.221 177.413 177.300 -0.179 0.000 1.205 120 P CA 0.223 63.154 63.100 -0.282 0.000 0.771 120 P CB 0.014 31.427 31.700 -0.479 0.000 0.858 121 S N 0.642 116.258 115.700 -0.140 0.000 2.585 121 S HA 0.081 4.551 4.470 0.000 0.000 0.273 121 S C 1.466 176.021 174.600 -0.076 0.000 1.339 121 S CA 0.129 58.273 58.200 -0.093 0.000 1.028 121 S CB 0.275 63.426 63.200 -0.081 0.000 0.906 121 S HN 0.497 nan 8.310 nan 0.000 0.528 122 S N 1.262 116.934 115.700 -0.047 0.000 2.400 122 S HA -0.192 4.278 4.470 0.000 0.000 0.232 122 S C 1.325 175.906 174.600 -0.033 0.000 1.025 122 S CA 1.266 59.448 58.200 -0.030 0.000 0.993 122 S CB -0.762 62.428 63.200 -0.015 0.000 0.808 122 S HN 0.808 nan 8.310 nan 0.000 0.478 123 E N 1.496 121.672 120.200 -0.039 0.000 2.051 123 E HA -0.129 4.221 4.350 0.000 0.000 0.192 123 E C 2.287 178.859 176.600 -0.047 0.000 0.991 123 E CA 1.383 57.761 56.400 -0.038 0.000 0.799 123 E CB -0.365 29.312 29.700 -0.039 0.000 0.748 123 E HN 0.732 nan 8.360 nan 0.000 0.449 124 Q N 0.187 119.948 119.800 -0.066 0.000 2.079 124 Q HA -0.130 4.210 4.340 0.000 0.000 0.200 124 Q C 2.105 178.059 176.000 -0.077 0.000 0.974 124 Q CA 0.976 56.731 55.803 -0.080 0.000 0.840 124 Q CB -0.019 28.650 28.738 -0.115 0.000 0.898 124 Q HN 0.287 nan 8.270 nan 0.000 0.430 125 L N -0.226 120.952 121.223 -0.075 0.000 2.046 125 L HA -0.181 4.159 4.340 0.000 0.000 0.208 125 L C 2.455 179.313 176.870 -0.020 0.000 1.077 125 L CA 1.464 56.276 54.840 -0.047 0.000 0.747 125 L CB -0.579 41.468 42.059 -0.021 0.000 0.896 125 L HN 0.238 nan 8.230 nan 0.000 0.432 126 T N -0.747 113.796 114.554 -0.019 0.000 2.778 126 T HA -0.177 4.173 4.350 0.000 0.000 0.269 126 T C 1.960 176.652 174.700 -0.013 0.000 1.050 126 T CA 1.694 63.787 62.100 -0.011 0.000 1.137 126 T CB -0.220 68.641 68.868 -0.012 0.000 0.860 126 T HN 0.547 nan 8.240 nan 0.000 0.468 127 S N 0.068 115.755 115.700 -0.023 0.000 2.562 127 S HA 0.333 4.803 4.470 0.000 0.000 0.221 127 S C 1.739 176.327 174.600 -0.020 0.000 0.975 127 S CA 0.620 58.806 58.200 -0.022 0.000 0.918 127 S CB -0.101 63.081 63.200 -0.030 0.000 0.772 127 S HN 0.724 nan 8.310 nan 0.000 0.531 128 G N -0.182 108.606 108.800 -0.019 0.000 2.131 128 G HA2 -0.000 3.960 3.960 0.000 0.000 0.223 128 G HA3 -0.000 3.960 3.960 0.000 0.000 0.223 128 G C 0.253 175.140 174.900 -0.023 0.000 0.990 128 G CA -0.241 44.853 45.100 -0.011 0.000 0.671 128 G HN 1.121 nan 8.290 nan 0.000 0.521 129 G N -1.188 107.582 108.800 -0.050 0.000 2.568 129 G HA2 0.968 4.928 3.960 0.000 0.000 0.313 129 G HA3 0.968 4.928 3.960 0.000 0.000 0.313 129 G C -0.460 174.353 174.900 -0.146 0.000 1.227 129 G CA -0.172 44.881 45.100 -0.079 0.000 0.979 129 G HN 1.734 nan 8.290 nan 0.000 0.486 130 A N 0.166 122.864 122.820 -0.204 0.000 2.497 130 A HA 0.694 5.014 4.320 0.000 0.000 0.280 130 A C -0.549 176.816 177.584 -0.366 0.000 1.065 130 A CA -0.410 51.387 52.037 -0.400 0.000 0.781 130 A CB 1.203 19.795 19.000 -0.680 0.000 1.289 130 A HN 0.790 nan 8.150 nan 0.000 0.415 131 S N 0.924 116.426 115.700 -0.331 0.000 2.473 131 S HA 0.638 5.108 4.470 0.000 0.000 0.307 131 S C -0.284 174.160 174.600 -0.260 0.000 1.094 131 S CA -0.497 57.544 58.200 -0.265 0.000 1.070 131 S CB 1.555 64.644 63.200 -0.184 0.000 1.019 131 S HN 0.732 nan 8.310 nan 0.000 0.480 132 V N 3.784 123.551 119.914 -0.245 0.000 2.398 132 V HA 0.546 4.666 4.120 0.000 0.000 0.286 132 V C -0.305 175.798 176.094 0.015 0.000 1.026 132 V CA -0.659 61.601 62.300 -0.066 0.000 0.868 132 V CB 1.441 33.274 31.823 0.016 0.000 0.982 132 V HN 0.649 nan 8.190 nan 0.000 0.443 133 V N 3.572 123.575 119.914 0.148 0.000 2.555 133 V HA 0.458 4.578 4.120 0.000 0.000 0.302 133 V C -0.309 175.909 176.094 0.206 0.000 1.038 133 V CA -0.503 61.863 62.300 0.109 0.000 0.887 133 V CB 1.897 33.614 31.823 -0.178 0.000 0.991 133 V HN 1.007 nan 8.190 nan 0.000 0.434 134 c N 6.192 124.910 118.600 0.196 0.000 2.322 134 c HA 0.713 5.283 4.570 0.000 0.000 0.324 134 c C -0.660 173.459 174.090 0.048 0.000 1.249 134 c CA -0.685 55.680 56.329 0.060 0.000 1.453 134 c CB -0.384 42.089 42.510 -0.061 0.000 2.145 134 c HN 0.654 nan 8.230 nan 0.000 0.466 135 F N 5.916 125.990 119.950 0.207 0.000 2.404 135 F HA 0.593 5.120 4.527 -0.000 0.000 0.345 135 F C 0.097 175.964 175.800 0.112 0.000 1.110 135 F CA -0.955 57.140 58.000 0.159 0.000 1.130 135 F CB 1.004 40.126 39.000 0.203 0.000 1.129 135 F HN 0.254 nan 8.300 nan 0.000 0.500 136 L N 4.879 126.300 121.223 0.329 0.000 2.337 136 L HA 0.384 4.724 4.340 0.000 0.000 0.269 136 L C -0.497 176.620 176.870 0.412 0.000 1.018 136 L CA -0.457 54.538 54.840 0.258 0.000 0.876 136 L CB 0.202 42.336 42.059 0.125 0.000 1.236 136 L HN 0.413 nan 8.230 nan 0.000 0.436 137 N N 1.914 120.798 118.700 0.307 0.000 2.417 137 N HA 0.360 5.100 4.740 0.000 0.000 0.300 137 N C -0.123 175.503 175.510 0.193 0.000 1.102 137 N CA -0.703 52.472 53.050 0.208 0.000 0.886 137 N CB 1.071 39.619 38.487 0.102 0.000 1.203 137 N HN 0.366 nan 8.380 nan 0.000 0.496 138 N N -0.321 118.396 118.700 0.029 0.000 2.727 138 N HA -0.210 4.530 4.740 0.000 0.000 0.251 138 N C -1.195 174.360 175.510 0.075 0.000 1.040 138 N CA 0.606 53.645 53.050 -0.018 0.000 0.712 138 N CB -1.575 36.919 38.487 0.011 0.000 0.912 138 N HN 0.470 nan 8.380 nan 0.000 0.545 139 F N -2.094 117.892 119.950 0.061 0.000 2.572 139 F HA 0.854 5.381 4.527 -0.000 0.000 0.342 139 F C -0.122 175.819 175.800 0.235 0.000 1.064 139 F CA -1.414 56.592 58.000 0.009 0.000 1.008 139 F CB 1.102 39.923 39.000 -0.298 0.000 1.303 139 F HN 0.001 nan 8.300 nan 0.000 0.492 140 Y N 1.427 121.979 120.300 0.422 0.000 2.424 140 Y HA 0.436 4.986 4.550 -0.000 0.000 0.323 140 Y C -2.967 173.249 175.900 0.528 0.000 1.174 140 Y CA -2.278 56.093 58.100 0.450 0.000 1.060 140 Y CB 2.161 40.780 38.460 0.265 0.000 1.314 140 Y HN 0.492 nan 8.280 nan 0.000 0.439 141 P HA 0.125 nan 4.420 nan 0.000 0.286 141 P C -0.140 177.031 177.300 -0.216 0.000 1.293 141 P CA -0.103 62.455 63.100 -0.903 0.000 0.770 141 P CB 1.250 32.610 31.700 -0.567 0.000 1.206 142 K N -0.485 119.596 120.400 -0.532 0.000 2.211 142 K HA -0.047 4.273 4.320 0.000 0.000 0.203 142 K C 0.205 176.803 176.600 -0.003 0.000 1.050 142 K CA 0.820 56.784 56.287 -0.540 0.000 0.945 142 K CB -0.209 31.567 32.500 -1.206 0.000 0.732 142 K HN 0.362 nan 8.250 nan 0.000 0.451 143 D N 1.242 121.596 120.400 -0.076 0.000 2.383 143 D HA 0.111 4.751 4.640 0.000 0.000 0.252 143 D C -0.389 175.939 176.300 0.047 0.000 1.166 143 D CA 0.584 54.553 54.000 -0.053 0.000 0.879 143 D CB 1.114 41.838 40.800 -0.126 0.000 1.164 143 D HN 0.206 nan 8.370 nan 0.000 0.462 144 I N 1.891 122.492 120.570 0.053 0.000 2.918 144 I HA 0.193 4.363 4.170 0.000 0.000 0.301 144 I C -1.539 174.608 176.117 0.050 0.000 1.312 144 I CA -0.707 60.591 61.300 -0.003 0.000 1.007 144 I CB 2.323 40.152 38.000 -0.285 0.000 1.281 144 I HN 0.163 nan 8.210 nan 0.000 0.440 145 N N 4.130 122.833 118.700 0.004 0.000 2.238 145 N HA 0.572 5.312 4.740 0.000 0.000 0.302 145 N C -1.746 173.758 175.510 -0.010 0.000 1.072 145 N CA -0.343 52.726 53.050 0.032 0.000 0.792 145 N CB 3.054 41.549 38.487 0.013 0.000 1.425 145 N HN 0.293 nan 8.380 nan 0.000 0.478 146 V N 1.420 121.339 119.914 0.009 0.000 2.604 146 V HA 0.481 4.601 4.120 0.000 0.000 0.305 146 V C -0.821 175.237 176.094 -0.059 0.000 1.043 146 V CA -0.594 61.663 62.300 -0.072 0.000 0.888 146 V CB 1.846 33.616 31.823 -0.088 0.000 0.995 146 V HN 0.581 nan 8.190 nan 0.000 0.429 147 K N 5.283 125.598 120.400 -0.142 0.000 2.345 147 K HA 0.471 4.791 4.320 0.000 0.000 0.255 147 K C -1.836 174.659 176.600 -0.175 0.000 0.934 147 K CA -0.615 55.627 56.287 -0.075 0.000 0.801 147 K CB 1.506 33.980 32.500 -0.045 0.000 1.137 147 K HN 0.701 nan 8.250 nan 0.000 0.424 148 W N 3.232 124.534 121.300 0.003 0.000 2.496 148 W HA 0.412 5.072 4.660 -0.000 0.000 0.327 148 W C -0.250 176.254 176.519 -0.026 0.000 1.086 148 W CA -0.503 56.843 57.345 0.001 0.000 1.222 148 W CB 1.496 30.969 29.460 0.021 0.000 1.304 148 W HN 0.270 nan 8.180 nan 0.000 0.547 149 K N 3.667 124.198 120.400 0.218 0.000 2.378 149 K HA 0.600 4.920 4.320 0.000 0.000 0.252 149 K C -1.035 175.563 176.600 -0.004 0.000 0.931 149 K CA -0.865 55.461 56.287 0.066 0.000 0.794 149 K CB 2.303 34.796 32.500 -0.012 0.000 1.181 149 K HN 0.331 nan 8.250 nan 0.000 0.425 150 I N 2.733 123.222 120.570 -0.136 0.000 2.355 150 I HA 0.107 4.277 4.170 0.000 0.000 0.288 150 I C -0.570 175.344 176.117 -0.337 0.000 0.999 150 I CA -0.421 60.651 61.300 -0.379 0.000 1.163 150 I CB 1.469 39.193 38.000 -0.460 0.000 1.316 150 I HN 0.688 nan 8.210 nan 0.000 0.454 151 D N 5.413 125.608 120.400 -0.342 0.000 2.708 151 D HA -0.197 4.444 4.640 0.000 0.000 0.236 151 D C 1.183 177.407 176.300 -0.126 0.000 1.146 151 D CA 1.613 55.498 54.000 -0.191 0.000 0.662 151 D CB -0.963 39.778 40.800 -0.098 0.000 1.059 151 D HN 1.133 nan 8.370 nan 0.000 0.428 152 G N -1.412 107.315 108.800 -0.122 0.000 2.212 152 G HA2 -0.344 3.616 3.960 0.000 0.000 0.266 152 G HA3 -0.344 3.616 3.960 0.000 0.000 0.266 152 G C 0.462 175.325 174.900 -0.062 0.000 0.978 152 G CA 0.592 45.645 45.100 -0.078 0.000 0.632 152 G HN 0.585 nan 8.290 nan 0.000 0.537 153 S N 0.661 116.315 115.700 -0.076 0.000 2.475 153 S HA 0.448 4.918 4.470 0.000 0.000 0.281 153 S C 0.293 174.871 174.600 -0.036 0.000 1.198 153 S CA -0.364 57.803 58.200 -0.055 0.000 1.063 153 S CB 1.624 64.784 63.200 -0.066 0.000 0.972 153 S HN 0.520 nan 8.310 nan 0.000 0.486 154 E N 1.961 122.154 120.200 -0.011 0.000 2.502 154 E HA 0.001 4.351 4.350 0.000 0.000 0.261 154 E C -0.041 176.574 176.600 0.026 0.000 0.974 154 E CA 0.031 56.443 56.400 0.019 0.000 0.936 154 E CB 0.447 30.159 29.700 0.021 0.000 0.926 154 E HN 0.313 nan 8.360 nan 0.000 0.459 155 R N 3.120 123.663 120.500 0.072 0.000 2.480 155 R HA 0.173 4.513 4.340 0.000 0.000 0.306 155 R C -0.229 176.128 176.300 0.096 0.000 0.958 155 R CA -0.074 56.062 56.100 0.060 0.000 0.861 155 R CB 1.143 31.472 30.300 0.048 0.000 1.171 155 R HN 0.675 nan 8.270 nan 0.000 0.445 156 Q N 1.602 121.436 119.800 0.058 0.000 2.422 156 Q HA 0.215 4.555 4.340 0.000 0.000 0.255 156 Q C -0.267 175.756 176.000 0.038 0.000 0.864 156 Q CA -0.136 55.708 55.803 0.069 0.000 0.968 156 Q CB 0.533 29.308 28.738 0.062 0.000 1.130 156 Q HN 0.532 nan 8.270 nan 0.000 0.556 157 N N 0.058 118.767 118.700 0.015 0.000 2.513 157 N HA 0.223 4.963 4.740 0.000 0.000 0.268 157 N C 0.472 175.963 175.510 -0.032 0.000 1.180 157 N CA 1.549 54.599 53.050 -0.001 0.000 0.948 157 N CB 0.788 39.275 38.487 0.001 0.000 1.083 157 N HN 0.341 nan 8.380 nan 0.000 0.455 158 G N 1.030 109.808 108.800 -0.036 0.000 2.141 158 G HA2 -0.212 3.748 3.960 0.000 0.000 0.242 158 G HA3 -0.212 3.748 3.960 0.000 0.000 0.242 158 G C -0.435 174.396 174.900 -0.115 0.000 0.982 158 G CA 0.240 45.297 45.100 -0.072 0.000 0.662 158 G HN 0.538 nan 8.290 nan 0.000 0.527 159 V N 1.704 121.572 119.914 -0.076 0.000 2.394 159 V HA 0.669 4.789 4.120 0.000 0.000 0.282 159 V C 0.561 176.651 176.094 -0.007 0.000 1.031 159 V CA -0.559 61.698 62.300 -0.072 0.000 0.881 159 V CB 1.716 33.556 31.823 0.028 0.000 0.982 159 V HN 0.282 nan 8.190 nan 0.000 0.451 160 L N 5.084 126.297 121.223 -0.016 0.000 2.356 160 L HA 0.609 4.949 4.340 0.000 0.000 0.277 160 L C -0.645 176.206 176.870 -0.033 0.000 0.996 160 L CA -0.560 54.277 54.840 -0.005 0.000 0.822 160 L CB 2.137 44.186 42.059 -0.015 0.000 1.256 160 L HN 0.595 nan 8.230 nan 0.000 0.413 161 N N 1.430 120.069 118.700 -0.101 0.000 2.370 161 N HA 0.548 5.288 4.740 0.000 0.000 0.303 161 N C -1.040 174.110 175.510 -0.600 0.000 1.103 161 N CA -0.345 52.473 53.050 -0.387 0.000 0.848 161 N CB 2.384 40.574 38.487 -0.495 0.000 1.235 161 N HN 0.427 nan 8.380 nan 0.000 0.496 162 S N 0.613 115.862 115.700 -0.753 0.000 2.536 162 S HA 0.622 5.092 4.470 0.000 0.000 0.271 162 S C -1.892 172.431 174.600 -0.461 0.000 1.134 162 S CA -0.728 57.186 58.200 -0.477 0.000 0.897 162 S CB 0.755 63.896 63.200 -0.099 0.000 1.094 162 S HN 0.407 nan 8.310 nan 0.000 0.473 163 W N 3.408 124.786 121.300 0.131 0.000 2.656 163 W HA 0.325 4.985 4.660 0.000 0.000 0.327 163 W C 0.381 176.970 176.519 0.116 0.000 1.041 163 W CA -0.812 56.619 57.345 0.143 0.000 1.229 163 W CB 1.468 31.013 29.460 0.141 0.000 1.397 163 W HN 0.770 nan 8.180 nan 0.000 0.479 164 T N -0.956 113.764 114.554 0.276 0.000 2.813 164 T HA 0.113 4.463 4.350 0.000 0.000 0.297 164 T C 0.237 175.071 174.700 0.223 0.000 1.036 164 T CA -0.550 61.655 62.100 0.175 0.000 1.044 164 T CB 1.393 70.299 68.868 0.064 0.000 0.993 164 T HN 0.214 nan 8.240 nan 0.000 0.535 165 D N 0.597 121.085 120.400 0.148 0.000 2.371 165 D HA 0.077 4.717 4.640 0.000 0.000 0.242 165 D C 0.438 176.749 176.300 0.017 0.000 1.218 165 D CA -0.248 53.838 54.000 0.143 0.000 0.945 165 D CB 0.497 41.356 40.800 0.100 0.000 1.137 165 D HN 0.685 nan 8.370 nan 0.000 0.464 166 Q N 0.700 120.454 119.800 -0.076 0.000 2.315 166 Q HA -0.050 4.290 4.340 0.000 0.000 0.289 166 Q C -0.683 175.177 176.000 -0.235 0.000 1.044 166 Q CA 0.057 55.594 55.803 -0.444 0.000 0.920 166 Q CB 0.506 29.028 28.738 -0.360 0.000 1.214 166 Q HN 0.265 nan 8.270 nan 0.000 0.392 167 D N 1.350 121.588 120.400 -0.270 0.000 2.425 167 D HA 0.009 4.650 4.640 0.000 0.000 0.247 167 D C 0.190 176.428 176.300 -0.103 0.000 1.147 167 D CA 0.293 54.202 54.000 -0.151 0.000 0.879 167 D CB 0.885 41.594 40.800 -0.152 0.000 1.179 167 D HN 0.514 nan 8.370 nan 0.000 0.456 168 S N 2.248 117.914 115.700 -0.058 0.000 2.515 168 S HA -0.054 4.416 4.470 0.000 0.000 0.231 168 S C 1.278 175.862 174.600 -0.026 0.000 0.987 168 S CA 0.632 58.816 58.200 -0.027 0.000 0.936 168 S CB 0.083 63.279 63.200 -0.006 0.000 0.766 168 S HN 0.405 nan 8.310 nan 0.000 0.528 169 K N 1.101 121.476 120.400 -0.042 0.000 2.286 169 K HA 0.086 4.406 4.320 0.000 0.000 0.203 169 K C 1.081 177.655 176.600 -0.045 0.000 1.078 169 K CA 1.078 57.343 56.287 -0.035 0.000 0.957 169 K CB 0.210 32.690 32.500 -0.033 0.000 1.018 169 K HN 0.265 nan 8.250 nan 0.000 0.484 170 D N -1.626 118.737 120.400 -0.061 0.000 2.469 170 D HA 0.138 4.778 4.640 0.000 0.000 0.213 170 D C -0.422 175.822 176.300 -0.094 0.000 1.135 170 D CA 0.054 54.014 54.000 -0.065 0.000 0.834 170 D CB 0.528 41.297 40.800 -0.051 0.000 1.009 170 D HN -0.065 nan 8.370 nan 0.000 0.507 171 S N -0.851 114.778 115.700 -0.118 0.000 3.490 171 S HA -0.176 4.294 4.470 0.000 0.000 0.301 171 S C 0.599 175.083 174.600 -0.194 0.000 1.233 171 S CA 1.099 59.206 58.200 -0.156 0.000 0.914 171 S CB -2.553 60.565 63.200 -0.137 0.000 1.047 171 S HN 0.862 nan 8.310 nan 0.000 0.602 172 T N -1.437 112.996 114.554 -0.201 0.000 2.884 172 T HA 0.765 5.115 4.350 0.000 0.000 0.277 172 T C -0.279 174.132 174.700 -0.481 0.000 0.976 172 T CA -0.594 61.398 62.100 -0.179 0.000 0.956 172 T CB 1.024 69.839 68.868 -0.087 0.000 1.113 172 T HN 0.175 nan 8.240 nan 0.000 0.554 173 Y N -0.895 119.195 120.300 -0.350 0.000 2.562 173 Y HA 0.675 5.225 4.550 -0.000 0.000 0.343 173 Y C 0.426 175.775 175.900 -0.919 0.000 1.025 173 Y CA -0.776 56.994 58.100 -0.551 0.000 1.082 173 Y CB 2.710 40.819 38.460 -0.585 0.000 1.264 173 Y HN 0.814 nan 8.280 nan 0.000 0.478 174 S N 2.037 117.537 115.700 -0.333 0.000 2.618 174 S HA 0.674 5.144 4.470 0.000 0.000 0.277 174 S C -1.457 173.281 174.600 0.229 0.000 1.138 174 S CA -0.928 57.217 58.200 -0.092 0.000 0.844 174 S CB 2.176 65.358 63.200 -0.031 0.000 1.127 174 S HN 0.633 nan 8.310 nan 0.000 0.474 175 M N 1.851 121.675 119.600 0.373 0.000 2.446 175 M HA 0.589 5.069 4.480 0.000 0.000 0.294 175 M C -1.563 174.821 176.300 0.140 0.000 1.158 175 M CA -0.337 55.061 55.300 0.163 0.000 0.899 175 M CB 2.139 34.851 32.600 0.187 0.000 1.687 175 M HN 0.654 nan 8.290 nan 0.000 0.455 176 S N 1.787 117.499 115.700 0.020 0.000 2.482 176 S HA 0.682 5.152 4.470 0.000 0.000 0.303 176 S C -1.361 173.245 174.600 0.011 0.000 1.091 176 S CA -0.407 57.901 58.200 0.180 0.000 1.057 176 S CB 1.705 65.063 63.200 0.263 0.000 1.031 176 S HN 0.698 nan 8.310 nan 0.000 0.485 177 S N 2.842 118.610 115.700 0.114 0.000 2.561 177 S HA 0.678 5.148 4.470 0.000 0.000 0.303 177 S C -1.142 173.634 174.600 0.292 0.000 1.110 177 S CA -0.418 57.898 58.200 0.193 0.000 1.034 177 S CB 1.177 64.573 63.200 0.327 0.000 1.010 177 S HN 0.738 nan 8.310 nan 0.000 0.482 178 T N 4.948 119.578 114.554 0.126 0.000 2.809 178 T HA 0.439 4.789 4.350 0.000 0.000 0.284 178 T C -0.987 173.576 174.700 -0.229 0.000 0.992 178 T CA -0.426 61.659 62.100 -0.025 0.000 0.957 178 T CB 1.083 69.920 68.868 -0.051 0.000 0.942 178 T HN 0.499 nan 8.240 nan 0.000 0.439 179 L N 4.101 124.989 121.223 -0.559 0.000 2.262 179 L HA 0.567 4.907 4.340 0.000 0.000 0.288 179 L C -0.299 176.332 176.870 -0.399 0.000 1.035 179 L CA 0.177 54.604 54.840 -0.687 0.000 0.820 179 L CB 0.748 42.015 42.059 -1.321 0.000 1.204 179 L HN 0.556 nan 8.230 nan 0.000 0.424 180 T N 6.658 121.062 114.554 -0.251 0.000 2.771 180 T HA 0.639 4.989 4.350 0.000 0.000 0.281 180 T C -0.193 174.433 174.700 -0.123 0.000 0.982 180 T CA -0.280 61.714 62.100 -0.177 0.000 0.978 180 T CB 0.742 69.534 68.868 -0.127 0.000 0.930 180 T HN 0.461 nan 8.240 nan 0.000 0.447 181 L N 2.092 123.251 121.223 -0.106 0.000 2.301 181 L HA 0.622 4.962 4.340 0.000 0.000 0.264 181 L C 0.947 177.804 176.870 -0.023 0.000 1.016 181 L CA -1.350 53.474 54.840 -0.027 0.000 0.821 181 L CB 1.977 44.071 42.059 0.059 0.000 1.346 181 L HN 0.636 nan 8.230 nan 0.000 0.429 182 T N -2.897 111.669 114.554 0.021 0.000 2.898 182 T HA 0.073 4.423 4.350 0.000 0.000 0.301 182 T C 0.916 175.656 174.700 0.067 0.000 1.049 182 T CA -0.416 61.700 62.100 0.026 0.000 1.095 182 T CB 1.210 70.099 68.868 0.034 0.000 0.976 182 T HN 0.725 nan 8.240 nan 0.000 0.539 183 K N 0.968 121.398 120.400 0.049 0.000 2.059 183 K HA -0.286 4.034 4.320 0.000 0.000 0.212 183 K C 1.773 178.460 176.600 0.145 0.000 1.050 183 K CA 2.398 58.749 56.287 0.107 0.000 0.927 183 K CB -0.498 32.040 32.500 0.065 0.000 0.714 183 K HN 0.861 nan 8.250 nan 0.000 0.447 184 D N 0.320 120.775 120.400 0.091 0.000 2.103 184 D HA -0.237 4.404 4.640 0.000 0.000 0.190 184 D C 1.909 178.268 176.300 0.097 0.000 0.997 184 D CA 1.956 56.001 54.000 0.075 0.000 0.833 184 D CB -0.072 40.757 40.800 0.047 0.000 0.961 184 D HN 0.416 nan 8.370 nan 0.000 0.447 185 E N -1.776 118.501 120.200 0.127 0.000 2.106 185 E HA -0.228 4.122 4.350 0.000 0.000 0.192 185 E C 2.064 178.837 176.600 0.289 0.000 0.984 185 E CA 0.559 57.064 56.400 0.176 0.000 0.806 185 E CB -0.380 29.424 29.700 0.175 0.000 0.750 185 E HN 0.472 nan 8.360 nan 0.000 0.458 186 Y N 1.776 122.166 120.300 0.149 0.000 2.151 186 Y HA -0.220 4.330 4.550 0.000 0.000 0.284 186 Y C 1.583 177.613 175.900 0.218 0.000 1.166 186 Y CA 2.147 60.360 58.100 0.188 0.000 1.163 186 Y CB 0.001 38.479 38.460 0.030 0.000 0.974 186 Y HN 0.085 nan 8.280 nan 0.000 0.511 187 E N -0.532 119.702 120.200 0.056 0.000 2.478 187 E HA -0.027 4.323 4.350 0.000 0.000 0.194 187 E C 1.734 178.274 176.600 -0.099 0.000 1.045 187 E CA 0.035 56.393 56.400 -0.069 0.000 0.868 187 E CB 0.046 29.764 29.700 0.030 0.000 0.885 187 E HN 0.528 nan 8.360 nan 0.000 0.505 188 R N 0.302 120.727 120.500 -0.125 0.000 2.313 188 R HA 0.085 4.425 4.340 0.000 0.000 0.199 188 R C 0.512 176.426 176.300 -0.644 0.000 0.958 188 R CA 0.492 56.393 56.100 -0.331 0.000 1.047 188 R CB 0.198 30.281 30.300 -0.363 0.000 0.955 188 R HN 0.166 nan 8.270 nan 0.000 0.481 189 H N -1.558 117.471 119.070 -0.068 0.000 2.908 189 H HA 0.287 4.843 4.556 0.000 0.000 0.350 189 H C -0.004 175.230 175.328 -0.156 0.000 1.217 189 H CA -0.786 55.181 56.048 -0.135 0.000 1.168 189 H CB 1.757 31.397 29.762 -0.203 0.000 1.891 189 H HN -0.143 nan 8.280 nan 0.000 0.566 190 N N -0.709 117.936 118.700 -0.091 0.000 2.529 190 N HA -0.033 4.707 4.740 0.000 0.000 0.231 190 N C -0.150 175.270 175.510 -0.149 0.000 1.072 190 N CA 0.090 53.090 53.050 -0.082 0.000 0.854 190 N CB 0.903 39.351 38.487 -0.065 0.000 1.465 190 N HN 0.325 nan 8.380 nan 0.000 0.452 191 S N -0.054 115.432 115.700 -0.356 0.000 2.449 191 S HA 0.470 4.940 4.470 0.000 0.000 0.310 191 S C -1.667 172.530 174.600 -0.671 0.000 1.096 191 S CA -0.536 57.447 58.200 -0.362 0.000 1.095 191 S CB 0.167 63.235 63.200 -0.220 0.000 1.007 191 S HN 0.149 nan 8.310 nan 0.000 0.474 192 Y N 2.448 122.482 120.300 -0.443 0.000 2.331 192 Y HA 0.463 5.013 4.550 -0.000 0.000 0.334 192 Y C 0.397 176.211 175.900 -0.142 0.000 0.960 192 Y CA -0.614 57.302 58.100 -0.306 0.000 1.130 192 Y CB 2.421 40.579 38.460 -0.505 0.000 1.164 192 Y HN 0.554 nan 8.280 nan 0.000 0.458 193 T N 2.706 117.348 114.554 0.147 0.000 2.841 193 T HA 0.276 4.626 4.350 0.000 0.000 0.285 193 T C -1.257 173.347 174.700 -0.161 0.000 0.991 193 T CA -0.528 61.575 62.100 0.005 0.000 0.966 193 T CB 0.960 69.796 68.868 -0.053 0.000 0.962 193 T HN 0.715 nan 8.240 nan 0.000 0.438 194 c N 4.493 122.841 118.600 -0.420 0.000 2.281 194 c HA 0.545 5.115 4.570 0.000 0.000 0.325 194 c C -0.222 173.626 174.090 -0.404 0.000 1.282 194 c CA -0.460 55.403 56.329 -0.777 0.000 1.640 194 c CB -0.793 41.231 42.510 -0.810 0.000 2.288 194 c HN 0.898 nan 8.230 nan 0.000 0.507 195 E N 4.184 124.170 120.200 -0.356 0.000 2.165 195 E HA 0.573 4.923 4.350 0.000 0.000 0.266 195 E C -0.726 175.762 176.600 -0.186 0.000 0.889 195 E CA -0.316 55.959 56.400 -0.208 0.000 0.756 195 E CB 1.827 31.443 29.700 -0.140 0.000 1.131 195 E HN 0.778 nan 8.360 nan 0.000 0.411 196 A N 2.921 125.654 122.820 -0.146 0.000 2.258 196 A HA 0.469 4.789 4.320 0.000 0.000 0.316 196 A C -0.272 177.260 177.584 -0.085 0.000 1.279 196 A CA -0.529 51.431 52.037 -0.129 0.000 0.876 196 A CB 0.815 19.731 19.000 -0.140 0.000 1.170 196 A HN 0.479 nan 8.150 nan 0.000 0.520 197 T N 3.354 117.868 114.554 -0.068 0.000 2.771 197 T HA 0.539 4.889 4.350 0.000 0.000 0.281 197 T C -0.558 174.137 174.700 -0.008 0.000 0.982 197 T CA -0.052 62.026 62.100 -0.036 0.000 0.978 197 T CB 0.356 69.200 68.868 -0.039 0.000 0.930 197 T HN 0.730 nan 8.240 nan 0.000 0.447 198 H N 1.862 120.864 119.070 -0.113 0.000 3.012 198 H HA 0.241 4.797 4.556 0.000 0.000 0.367 198 H C 0.561 175.850 175.328 -0.064 0.000 1.211 198 H CA -0.742 55.232 56.048 -0.123 0.000 1.139 198 H CB 1.850 31.510 29.762 -0.170 0.000 1.838 198 H HN 0.641 nan 8.280 nan 0.000 0.550 199 K N 0.248 120.287 120.400 -0.602 0.000 2.362 199 K HA -0.072 4.248 4.320 0.000 0.000 0.200 199 K C 1.069 177.591 176.600 -0.131 0.000 1.046 199 K CA 1.818 57.916 56.287 -0.314 0.000 0.952 199 K CB -0.120 32.184 32.500 -0.328 0.000 0.753 199 K HN 0.456 nan 8.250 nan 0.000 0.466 200 T N -2.194 112.357 114.554 -0.004 0.000 3.113 200 T HA -0.010 4.340 4.350 0.000 0.000 0.263 200 T C 0.639 175.385 174.700 0.078 0.000 1.143 200 T CA 0.218 62.393 62.100 0.126 0.000 1.090 200 T CB 0.014 69.057 68.868 0.292 0.000 0.922 200 T HN 0.202 nan 8.240 nan 0.000 0.521 201 S N 0.051 115.778 115.700 0.046 0.000 2.537 201 S HA 0.434 4.904 4.470 0.000 0.000 0.271 201 S C 0.884 175.485 174.600 0.002 0.000 1.148 201 S CA -0.097 58.118 58.200 0.025 0.000 0.868 201 S CB 1.512 64.730 63.200 0.030 0.000 1.115 201 S HN 0.323 nan 8.310 nan 0.000 0.461 202 T N 0.631 115.184 114.554 -0.003 0.000 3.023 202 T HA 0.207 4.557 4.350 0.000 0.000 0.266 202 T C 0.675 175.367 174.700 -0.013 0.000 1.093 202 T CA 0.383 62.476 62.100 -0.012 0.000 1.129 202 T CB -0.196 68.666 68.868 -0.010 0.000 0.899 202 T HN 0.385 nan 8.240 nan 0.000 0.491 203 S N 2.782 118.477 115.700 -0.009 0.000 2.525 203 S HA 0.548 5.018 4.470 0.000 0.000 0.290 203 S C -2.641 171.950 174.600 -0.016 0.000 1.152 203 S CA -1.251 56.941 58.200 -0.013 0.000 1.072 203 S CB 1.289 64.483 63.200 -0.010 0.000 1.027 203 S HN 0.177 nan 8.310 nan 0.000 0.500 204 P HA 0.136 nan 4.420 nan 0.000 0.266 204 P C -0.791 176.487 177.300 -0.037 0.000 1.195 204 P CA 0.088 63.166 63.100 -0.038 0.000 0.768 204 P CB 0.210 31.880 31.700 -0.049 0.000 0.838 205 I N 2.766 123.309 120.570 -0.045 0.000 2.312 205 I HA 0.207 4.377 4.170 0.000 0.000 0.291 205 I C -0.083 175.992 176.117 -0.069 0.000 1.031 205 I CA -0.586 60.687 61.300 -0.045 0.000 1.293 205 I CB 0.888 38.864 38.000 -0.039 0.000 1.403 205 I HN -0.024 nan 8.210 nan 0.000 0.484 206 V N 7.022 126.899 119.914 -0.062 0.000 2.555 206 V HA 0.521 4.641 4.120 0.000 0.000 0.302 206 V C -0.089 175.965 176.094 -0.068 0.000 1.038 206 V CA -0.831 61.421 62.300 -0.080 0.000 0.887 206 V CB 2.082 33.864 31.823 -0.068 0.000 0.991 206 V HN 0.571 nan 8.190 nan 0.000 0.434 207 K N 2.062 122.410 120.400 -0.086 0.000 2.427 207 K HA 0.754 5.074 4.320 0.000 0.000 0.252 207 K C -0.861 175.725 176.600 -0.024 0.000 0.931 207 K CA -0.462 55.794 56.287 -0.051 0.000 0.793 207 K CB 2.355 34.819 32.500 -0.060 0.000 1.211 207 K HN 0.650 nan 8.250 nan 0.000 0.426 208 S N 1.240 116.959 115.700 0.031 0.000 2.632 208 S HA 0.842 5.312 4.470 0.000 0.000 0.289 208 S C -1.508 173.213 174.600 0.202 0.000 1.115 208 S CA -0.742 57.492 58.200 0.056 0.000 0.889 208 S CB 0.854 64.050 63.200 -0.007 0.000 1.116 208 S HN 0.464 nan 8.310 nan 0.000 0.486 209 F N 0.467 120.487 119.950 0.116 0.000 2.631 209 F HA 0.648 5.175 4.527 -0.000 0.000 0.308 209 F C -0.831 175.066 175.800 0.163 0.000 1.097 209 F CA -1.020 57.047 58.000 0.113 0.000 0.952 209 F CB 1.065 40.130 39.000 0.108 0.000 1.307 209 F HN 0.389 nan 8.300 nan 0.000 0.450 210 N N 2.610 121.431 118.700 0.201 0.000 2.438 210 N HA 0.300 5.040 4.740 0.000 0.000 0.282 210 N C -0.524 175.171 175.510 0.308 0.000 1.037 210 N CA -0.437 52.691 53.050 0.131 0.000 0.942 210 N CB 1.786 40.321 38.487 0.080 0.000 1.136 210 N HN 0.914 nan 8.380 nan 0.000 0.481 211 R N 0.000 120.657 120.500 0.262 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.252 56.100 0.253 0.000 0.921 211 R CB 0.000 30.338 30.300 0.063 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535