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 3eey_1_D DATA FIRST_RESID 1 DATA SEQUENCE LTIKNSLGQS HDYIKMFVKE GDTVVDATCG NGNDTAFLAS LVGENGRVFG DATA SEQUENCE FDIQDKAIAN TTKKLTDLNL IDRVTLIKDG HQNMDKYIDC PVKAVMFNLG DATA SEQUENCE YLPSGDHSIS TRPETTIQAL SKAMELLVTG GIITVVIYYG GDTGFEEKEK DATA SEQUENCE VLEFLKGVDQ KKFIVQRTDF INQANCPPIL VCIEKISEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.878 176.870 0.013 0.000 1.165 1 L CA 0.000 54.846 54.840 0.010 0.000 0.813 1 L CB 0.000 42.065 42.059 0.011 0.000 0.961 2 T N 4.805 119.366 114.554 0.012 0.000 2.859 2 T HA 0.611 4.961 4.350 -0.000 0.000 0.281 2 T C 0.404 175.120 174.700 0.027 0.000 1.005 2 T CA -0.422 61.687 62.100 0.014 0.000 1.025 2 T CB 1.661 70.528 68.868 -0.000 0.000 0.977 2 T HN 0.410 nan 8.240 nan 0.000 0.458 3 I N 3.092 123.691 120.570 0.048 0.000 2.598 3 I HA 0.068 4.238 4.170 -0.000 0.000 0.284 3 I C 0.902 177.062 176.117 0.071 0.000 1.140 3 I CA 0.119 61.473 61.300 0.091 0.000 1.420 3 I CB 0.360 38.454 38.000 0.156 0.000 1.387 3 I HN 0.395 nan 8.210 nan 0.000 0.553 4 K N 5.452 125.904 120.400 0.086 0.000 2.126 4 K HA 0.179 4.499 4.320 -0.000 0.000 0.257 4 K C 0.110 176.748 176.600 0.063 0.000 1.007 4 K CA -0.766 55.545 56.287 0.040 0.000 0.928 4 K CB 0.529 33.056 32.500 0.044 0.000 1.013 4 K HN 0.579 nan 8.250 nan 0.000 0.473 5 N N -0.103 118.547 118.700 -0.084 0.000 2.235 5 N HA -0.062 4.678 4.740 -0.000 0.000 0.231 5 N C 0.400 176.003 175.510 0.155 0.000 1.330 5 N CA 0.114 53.082 53.050 -0.136 0.000 0.898 5 N CB 0.061 38.424 38.487 -0.206 0.000 1.151 5 N HN 0.356 nan 8.380 nan 0.000 0.472 6 S N -0.847 114.992 115.700 0.231 0.000 2.368 6 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 6 S C 1.669 176.334 174.600 0.108 0.000 1.030 6 S CA 0.867 59.186 58.200 0.197 0.000 0.999 6 S CB -0.512 62.765 63.200 0.128 0.000 0.844 6 S HN 0.537 nan 8.310 nan 0.000 0.459 7 L N 2.080 123.332 121.223 0.049 0.000 2.042 7 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 7 L C 2.258 179.122 176.870 -0.010 0.000 1.076 7 L CA 2.086 56.952 54.840 0.043 0.000 0.749 7 L CB -1.277 40.799 42.059 0.028 0.000 0.893 7 L HN 0.314 nan 8.230 nan 0.000 0.432 8 G N -1.813 106.966 108.800 -0.035 0.000 2.408 8 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 8 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 8 G C 1.464 176.401 174.900 0.062 0.000 1.150 8 G CA 0.575 45.636 45.100 -0.065 0.000 0.776 8 G HN 0.530 nan 8.290 nan 0.000 0.542 9 Q N 0.709 120.596 119.800 0.146 0.000 2.172 9 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 9 Q C 3.000 179.219 176.000 0.365 0.000 0.964 9 Q CA 1.395 57.348 55.803 0.250 0.000 0.855 9 Q CB -0.116 28.809 28.738 0.311 0.000 0.918 9 Q HN 0.644 nan 8.270 nan 0.000 0.444 10 S N 0.169 116.042 115.700 0.288 0.000 2.370 10 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 10 S C 1.681 176.464 174.600 0.305 0.000 1.033 10 S CA 1.146 59.516 58.200 0.282 0.000 1.011 10 S CB -0.707 62.622 63.200 0.215 0.000 0.852 10 S HN 0.461 nan 8.310 nan 0.000 0.457 11 H N 1.486 120.576 119.070 0.034 0.000 2.353 11 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 11 H C 1.734 177.178 175.328 0.194 0.000 1.090 11 H CA 1.549 57.546 56.048 -0.085 0.000 1.327 11 H CB -0.221 29.263 29.762 -0.464 0.000 1.383 11 H HN 0.456 nan 8.280 nan 0.000 0.508 12 D N 0.370 120.930 120.400 0.267 0.000 2.117 12 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 12 D C 1.927 178.334 176.300 0.177 0.000 0.987 12 D CA 1.007 55.113 54.000 0.176 0.000 0.829 12 D CB -0.586 40.249 40.800 0.058 0.000 0.961 12 D HN 0.391 nan 8.370 nan 0.000 0.460 13 Y N 0.435 120.864 120.300 0.215 0.000 2.274 13 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 13 Y C 2.314 178.408 175.900 0.324 0.000 1.145 13 Y CA 0.408 58.663 58.100 0.258 0.000 1.203 13 Y CB 0.042 38.601 38.460 0.166 0.000 0.984 13 Y HN -0.019 nan 8.280 nan 0.000 0.533 14 I N 0.204 121.030 120.570 0.428 0.000 2.286 14 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 14 I C 2.000 178.304 176.117 0.312 0.000 1.104 14 I CA 1.479 62.994 61.300 0.357 0.000 1.397 14 I CB -0.999 37.229 38.000 0.379 0.000 1.072 14 I HN 0.215 nan 8.210 nan 0.000 0.417 15 K N 0.145 120.739 120.400 0.324 0.000 2.103 15 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 15 K C 2.144 178.832 176.600 0.147 0.000 1.048 15 K CA 1.370 57.779 56.287 0.204 0.000 0.930 15 K CB -0.161 32.475 32.500 0.227 0.000 0.716 15 K HN 0.245 nan 8.250 nan 0.000 0.444 16 M N -0.706 119.000 119.600 0.176 0.000 2.159 16 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 16 M C 1.516 177.809 176.300 -0.012 0.000 1.063 16 M CA 1.749 57.086 55.300 0.063 0.000 1.110 16 M CB -0.058 32.580 32.600 0.064 0.000 1.374 16 M HN 0.094 nan 8.290 nan 0.000 0.411 17 F N -1.344 118.654 119.950 0.080 0.000 2.505 17 F HA 0.093 4.620 4.527 -0.000 0.000 0.289 17 F C 0.741 176.568 175.800 0.044 0.000 1.101 17 F CA -0.050 57.993 58.000 0.072 0.000 1.446 17 F CB 0.411 39.472 39.000 0.102 0.000 1.123 17 F HN -0.318 nan 8.300 nan 0.000 0.564 18 V N 3.512 123.545 119.914 0.197 0.000 2.385 18 V HA 0.149 4.269 4.120 -0.000 0.000 0.269 18 V C 0.085 176.198 176.094 0.032 0.000 1.043 18 V CA -0.728 61.626 62.300 0.091 0.000 0.906 18 V CB 0.370 32.209 31.823 0.027 0.000 0.995 18 V HN 0.006 nan 8.190 nan 0.000 0.467 19 K N 3.571 123.987 120.400 0.026 0.000 2.177 19 K HA 0.535 4.855 4.320 -0.000 0.000 0.238 19 K C -0.111 176.484 176.600 -0.009 0.000 1.015 19 K CA -0.807 55.482 56.287 0.003 0.000 0.922 19 K CB 1.394 33.898 32.500 0.006 0.000 1.127 19 K HN 0.549 nan 8.250 nan 0.000 0.469 20 E N 0.000 120.192 120.200 -0.014 0.000 2.360 20 E HA 0.176 4.525 4.350 -0.000 0.000 0.269 20 E C 0.549 177.142 176.600 -0.011 0.000 1.022 20 E CA 0.333 56.721 56.400 -0.020 0.000 0.887 20 E CB 0.467 30.155 29.700 -0.020 0.000 0.990 20 E HN 0.867 nan 8.360 nan 0.000 0.426 21 G N 3.251 112.042 108.800 -0.015 0.000 2.175 21 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 21 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 21 G C 0.060 174.963 174.900 0.004 0.000 0.982 21 G CA -0.114 44.982 45.100 -0.007 0.000 0.641 21 G HN 0.535 nan 8.290 nan 0.000 0.527 22 D N 0.762 121.166 120.400 0.007 0.000 2.358 22 D HA 0.518 5.158 4.640 -0.000 0.000 0.244 22 D C 0.468 176.788 176.300 0.033 0.000 1.163 22 D CA 0.628 54.645 54.000 0.028 0.000 0.945 22 D CB 0.827 41.648 40.800 0.035 0.000 1.152 22 D HN 0.064 nan 8.370 nan 0.000 0.451 23 T N 0.574 115.169 114.554 0.068 0.000 2.758 23 T HA 0.487 4.837 4.350 -0.000 0.000 0.285 23 T C 0.073 174.846 174.700 0.123 0.000 0.981 23 T CA -0.685 61.479 62.100 0.107 0.000 0.965 23 T CB 0.797 69.769 68.868 0.174 0.000 0.927 23 T HN 0.229 nan 8.240 nan 0.000 0.448 24 V N 1.113 121.095 119.914 0.114 0.000 3.074 24 V HA 0.953 5.073 4.120 -0.000 0.000 0.314 24 V C -0.865 175.328 176.094 0.165 0.000 1.117 24 V CA -0.969 61.396 62.300 0.108 0.000 1.014 24 V CB 2.079 33.927 31.823 0.041 0.000 1.057 24 V HN 0.542 nan 8.190 nan 0.000 0.438 25 V N 1.421 121.418 119.914 0.138 0.000 2.577 25 V HA 0.491 4.611 4.120 -0.000 0.000 0.303 25 V C -1.096 175.042 176.094 0.074 0.000 1.042 25 V CA -0.200 62.202 62.300 0.170 0.000 0.872 25 V CB 1.524 33.453 31.823 0.176 0.000 0.998 25 V HN 1.046 nan 8.190 nan 0.000 0.423 26 D N 3.478 123.932 120.400 0.090 0.000 2.396 26 D HA 0.520 5.159 4.640 -0.000 0.000 0.225 26 D C 0.751 177.093 176.300 0.070 0.000 1.121 26 D CA -0.077 53.947 54.000 0.040 0.000 0.853 26 D CB 1.962 42.792 40.800 0.050 0.000 1.043 26 D HN 0.626 nan 8.370 nan 0.000 0.500 27 A N 3.007 125.744 122.820 -0.138 0.000 2.169 27 A HA 0.089 4.409 4.320 -0.000 0.000 0.212 27 A C 0.899 178.536 177.584 0.088 0.000 1.153 27 A CA 0.670 52.597 52.037 -0.184 0.000 0.756 27 A CB -0.031 18.343 19.000 -1.044 0.000 0.813 27 A HN 0.533 nan 8.150 nan 0.000 0.471 28 T N -4.705 109.884 114.554 0.059 0.000 3.198 28 T HA 0.279 4.629 4.350 -0.000 0.000 0.352 28 T C 0.535 175.279 174.700 0.074 0.000 1.197 28 T CA -0.227 61.945 62.100 0.120 0.000 1.427 28 T CB -0.256 68.703 68.868 0.152 0.000 0.983 28 T HN 0.106 nan 8.240 nan 0.000 0.560 29 C N 1.945 121.284 119.300 0.065 0.000 2.413 29 C HA 0.300 4.760 4.460 -0.000 0.000 0.278 29 C C 2.573 177.578 174.990 0.025 0.000 1.224 29 C CA 1.967 61.007 59.018 0.037 0.000 1.732 29 C CB -1.346 26.403 27.740 0.015 0.000 2.050 29 C HN 1.337 nan 8.230 nan 0.000 0.463 30 G N 0.399 109.208 108.800 0.016 0.000 2.622 30 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.307 30 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.307 30 G C 0.608 175.507 174.900 -0.003 0.000 1.226 30 G CA 0.736 45.836 45.100 -0.000 0.000 0.997 30 G HN 0.456 nan 8.290 nan 0.000 0.551 31 N N 2.751 121.449 118.700 -0.004 0.000 2.467 31 N HA 0.231 4.971 4.740 -0.000 0.000 0.184 31 N C 1.806 177.321 175.510 0.009 0.000 1.106 31 N CA 2.020 55.069 53.050 -0.001 0.000 0.892 31 N CB 0.288 38.772 38.487 -0.004 0.000 0.969 31 N HN 1.993 nan 8.380 nan 0.000 0.454 32 G N 0.722 109.534 108.800 0.019 0.000 2.148 32 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.203 32 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.203 32 G C 0.919 175.851 174.900 0.054 0.000 0.993 32 G CA 0.081 45.198 45.100 0.028 0.000 0.661 32 G HN 0.263 nan 8.290 nan 0.000 0.518 33 N N 0.823 119.562 118.700 0.066 0.000 2.084 33 N HA -0.079 4.660 4.740 -0.000 0.000 0.190 33 N C 1.370 176.980 175.510 0.168 0.000 1.030 33 N CA 1.625 54.737 53.050 0.103 0.000 0.849 33 N CB -0.191 38.348 38.487 0.086 0.000 1.012 33 N HN 0.381 nan 8.380 nan 0.000 0.423 34 D N 0.173 120.666 120.400 0.156 0.000 2.224 34 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 34 D C 1.726 178.133 176.300 0.179 0.000 0.965 34 D CA 0.867 54.981 54.000 0.190 0.000 0.852 34 D CB -0.326 40.556 40.800 0.138 0.000 0.947 34 D HN 0.292 nan 8.370 nan 0.000 0.494 35 T N 0.362 114.978 114.554 0.104 0.000 2.777 35 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 35 T C 2.098 176.824 174.700 0.044 0.000 1.040 35 T CA 1.307 63.438 62.100 0.052 0.000 1.141 35 T CB -0.265 68.614 68.868 0.018 0.000 0.868 35 T HN 0.158 nan 8.240 nan 0.000 0.444 36 A N 1.491 124.355 122.820 0.073 0.000 1.902 36 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 36 A C 2.028 179.669 177.584 0.095 0.000 1.181 36 A CA 1.406 53.484 52.037 0.068 0.000 0.623 36 A CB -1.044 18.003 19.000 0.079 0.000 0.818 36 A HN 0.460 nan 8.150 nan 0.000 0.443 37 F N 0.717 120.673 119.950 0.010 0.000 2.095 37 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 37 F C 1.834 177.617 175.800 -0.028 0.000 1.104 37 F CA 1.922 59.922 58.000 -0.000 0.000 1.232 37 F CB -0.439 38.545 39.000 -0.026 0.000 0.987 37 F HN 0.136 nan 8.300 nan 0.000 0.475 38 L N -0.083 120.991 121.223 -0.248 0.000 2.131 38 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 38 L C 2.742 179.481 176.870 -0.218 0.000 1.092 38 L CA 1.016 55.663 54.840 -0.321 0.000 0.759 38 L CB -1.030 40.962 42.059 -0.111 0.000 0.903 38 L HN 0.318 nan 8.230 nan 0.000 0.435 39 A N -0.146 122.595 122.820 -0.131 0.000 1.929 39 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 39 A C 2.515 180.038 177.584 -0.101 0.000 1.176 39 A CA 1.607 53.584 52.037 -0.099 0.000 0.628 39 A CB -0.545 18.417 19.000 -0.065 0.000 0.816 39 A HN 0.490 nan 8.150 nan 0.000 0.444 40 S N -0.057 115.580 115.700 -0.105 0.000 2.402 40 S HA -0.012 4.458 4.470 -0.000 0.000 0.229 40 S C 1.762 176.293 174.600 -0.116 0.000 1.021 40 S CA 1.264 59.414 58.200 -0.083 0.000 0.974 40 S CB -0.564 62.613 63.200 -0.037 0.000 0.800 40 S HN 0.439 nan 8.310 nan 0.000 0.484 41 L N 0.437 121.536 121.223 -0.207 0.000 2.313 41 L HA 0.185 4.525 4.340 -0.000 0.000 0.214 41 L C 2.455 179.250 176.870 -0.124 0.000 1.119 41 L CA 0.501 55.222 54.840 -0.198 0.000 0.809 41 L CB -0.208 41.647 42.059 -0.339 0.000 0.933 41 L HN 0.302 nan 8.230 nan 0.000 0.449 42 V N -0.687 119.157 119.914 -0.116 0.000 3.471 42 V HA 0.289 4.409 4.120 -0.000 0.000 0.258 42 V C 1.136 177.195 176.094 -0.058 0.000 1.192 42 V CA 0.799 63.051 62.300 -0.078 0.000 1.116 42 V CB -0.045 31.730 31.823 -0.080 0.000 0.792 42 V HN 0.624 nan 8.190 nan 0.000 0.459 43 G N 0.821 109.586 108.800 -0.059 0.000 2.741 43 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.222 43 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.222 43 G C 0.432 175.306 174.900 -0.043 0.000 1.364 43 G CA 0.490 45.564 45.100 -0.044 0.000 0.866 43 G HN 0.561 nan 8.290 nan 0.000 0.555 44 E N -0.213 119.966 120.200 -0.035 0.000 2.110 44 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 44 E C 1.796 178.375 176.600 -0.035 0.000 0.988 44 E CA 2.093 58.473 56.400 -0.034 0.000 0.804 44 E CB -0.150 29.535 29.700 -0.026 0.000 0.745 44 E HN 0.424 nan 8.360 nan 0.000 0.458 45 N N 0.289 118.971 118.700 -0.030 0.000 2.322 45 N HA 0.126 4.866 4.740 -0.000 0.000 0.194 45 N C 0.109 175.602 175.510 -0.028 0.000 1.126 45 N CA 0.727 53.762 53.050 -0.026 0.000 0.845 45 N CB 0.919 39.397 38.487 -0.016 0.000 0.976 45 N HN 0.204 nan 8.380 nan 0.000 0.475 46 G N 0.435 109.211 108.800 -0.039 0.000 2.488 46 G HA2 0.520 4.480 3.960 -0.000 0.000 0.318 46 G HA3 0.520 4.480 3.960 -0.000 0.000 0.318 46 G C -0.521 174.334 174.900 -0.075 0.000 1.188 46 G CA -0.287 44.787 45.100 -0.044 0.000 0.944 46 G HN 0.085 nan 8.290 nan 0.000 0.495 47 R N -0.440 120.009 120.500 -0.084 0.000 2.532 47 R HA 0.532 4.872 4.340 -0.000 0.000 0.297 47 R C -1.511 174.679 176.300 -0.183 0.000 0.984 47 R CA -0.514 55.480 56.100 -0.177 0.000 0.884 47 R CB 1.739 31.917 30.300 -0.203 0.000 1.182 47 R HN 0.349 nan 8.270 nan 0.000 0.442 48 V N 5.735 125.498 119.914 -0.252 0.000 2.384 48 V HA 0.500 4.620 4.120 -0.000 0.000 0.287 48 V C -0.661 175.247 176.094 -0.309 0.000 1.020 48 V CA -0.574 61.621 62.300 -0.176 0.000 0.850 48 V CB 1.077 32.830 31.823 -0.117 0.000 0.987 48 V HN 0.593 nan 8.190 nan 0.000 0.436 49 F N 2.848 122.770 119.950 -0.047 0.000 2.411 49 F HA 0.685 5.212 4.527 -0.000 0.000 0.350 49 F C 0.994 176.693 175.800 -0.169 0.000 1.114 49 F CA -0.148 57.774 58.000 -0.131 0.000 1.135 49 F CB 1.565 40.546 39.000 -0.031 0.000 1.120 49 F HN 0.555 nan 8.300 nan 0.000 0.495 50 G N 3.379 112.068 108.800 -0.184 0.000 2.461 50 G HA2 0.662 4.622 3.960 -0.000 0.000 0.323 50 G HA3 0.662 4.622 3.960 -0.000 0.000 0.323 50 G C -1.734 172.914 174.900 -0.420 0.000 1.229 50 G CA -0.428 44.572 45.100 -0.166 0.000 0.941 50 G HN 0.398 nan 8.290 nan 0.000 0.477 51 F N 0.810 120.738 119.950 -0.037 0.000 2.540 51 F HA 0.551 5.078 4.527 -0.000 0.000 0.317 51 F C -0.106 175.652 175.800 -0.069 0.000 1.104 51 F CA -0.696 57.261 58.000 -0.071 0.000 0.913 51 F CB 3.010 41.974 39.000 -0.059 0.000 1.170 51 F HN 0.291 nan 8.300 nan 0.000 0.450 52 D N 1.905 122.354 120.400 0.081 0.000 2.609 52 D HA 0.343 4.983 4.640 -0.000 0.000 0.239 52 D C 0.110 176.409 176.300 -0.002 0.000 1.229 52 D CA -0.354 53.659 54.000 0.022 0.000 0.808 52 D CB 2.344 43.148 40.800 0.005 0.000 1.448 52 D HN 0.567 nan 8.370 nan 0.000 0.433 53 I N -1.508 119.047 120.570 -0.025 0.000 3.860 53 I HA 0.256 4.426 4.170 -0.000 0.000 0.319 53 I C 0.286 176.395 176.117 -0.012 0.000 1.279 53 I CA -0.036 61.252 61.300 -0.021 0.000 1.220 53 I CB 0.242 38.220 38.000 -0.038 0.000 1.027 53 I HN 0.002 nan 8.210 nan 0.000 0.428 54 Q N 1.717 121.510 119.800 -0.012 0.000 2.282 54 Q HA 0.222 4.562 4.340 -0.000 0.000 0.260 54 Q C -0.158 175.835 176.000 -0.013 0.000 0.964 54 Q CA -0.646 55.151 55.803 -0.010 0.000 0.880 54 Q CB 2.315 31.048 28.738 -0.009 0.000 1.286 54 Q HN 0.160 nan 8.270 nan 0.000 0.445 55 D N 1.474 121.868 120.400 -0.011 0.000 2.178 55 D HA -0.142 4.498 4.640 -0.000 0.000 0.202 55 D C 1.432 177.724 176.300 -0.014 0.000 0.974 55 D CA 1.193 55.185 54.000 -0.013 0.000 0.841 55 D CB 0.339 41.133 40.800 -0.010 0.000 0.953 55 D HN 0.472 nan 8.370 nan 0.000 0.478 56 K N 0.916 121.309 120.400 -0.013 0.000 2.057 56 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 56 K C 1.979 178.570 176.600 -0.014 0.000 1.049 56 K CA 1.193 57.472 56.287 -0.014 0.000 0.931 56 K CB 0.064 32.556 32.500 -0.015 0.000 0.714 56 K HN -0.026 nan 8.250 nan 0.000 0.440 57 A N 1.288 124.099 122.820 -0.014 0.000 1.929 57 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 57 A C 1.995 179.569 177.584 -0.018 0.000 1.176 57 A CA 0.927 52.956 52.037 -0.014 0.000 0.628 57 A CB -0.339 18.655 19.000 -0.010 0.000 0.816 57 A HN 0.260 nan 8.150 nan 0.000 0.444 58 I N 0.041 120.597 120.570 -0.023 0.000 2.252 58 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 58 I C 2.894 178.993 176.117 -0.030 0.000 1.102 58 I CA 1.473 62.753 61.300 -0.033 0.000 1.385 58 I CB -1.502 36.473 38.000 -0.041 0.000 1.064 58 I HN 0.365 nan 8.210 nan 0.000 0.414 59 A N 1.120 123.926 122.820 -0.023 0.000 1.898 59 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 59 A C 2.065 179.639 177.584 -0.017 0.000 1.181 59 A CA 1.659 53.684 52.037 -0.020 0.000 0.620 59 A CB -0.637 18.354 19.000 -0.016 0.000 0.819 59 A HN 0.383 nan 8.150 nan 0.000 0.442 60 N N -0.178 118.514 118.700 -0.014 0.000 2.244 60 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 60 N C 1.648 177.151 175.510 -0.010 0.000 1.016 60 N CA 1.870 54.913 53.050 -0.011 0.000 0.866 60 N CB -0.694 37.788 38.487 -0.009 0.000 0.980 60 N HN 0.498 nan 8.380 nan 0.000 0.430 61 T N -0.127 114.418 114.554 -0.014 0.000 2.857 61 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 61 T C 1.833 176.520 174.700 -0.022 0.000 1.048 61 T CA 1.389 63.480 62.100 -0.015 0.000 1.139 61 T CB -0.431 68.425 68.868 -0.021 0.000 0.874 61 T HN 0.292 nan 8.240 nan 0.000 0.455 62 T N 1.911 116.449 114.554 -0.027 0.000 2.746 62 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 62 T C 1.929 176.616 174.700 -0.022 0.000 1.039 62 T CA 1.140 63.222 62.100 -0.030 0.000 1.142 62 T CB -0.127 68.722 68.868 -0.031 0.000 0.866 62 T HN 0.384 nan 8.240 nan 0.000 0.444 63 K N 1.080 121.470 120.400 -0.016 0.000 2.026 63 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 63 K C 2.413 179.008 176.600 -0.008 0.000 1.048 63 K CA 1.069 57.349 56.287 -0.011 0.000 0.929 63 K CB -0.024 32.471 32.500 -0.009 0.000 0.713 63 K HN 0.013 nan 8.250 nan 0.000 0.439 64 K N 0.818 121.215 120.400 -0.005 0.000 2.020 64 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 64 K C 2.181 178.781 176.600 -0.001 0.000 1.050 64 K CA 1.591 57.879 56.287 0.001 0.000 0.929 64 K CB -0.377 32.127 32.500 0.007 0.000 0.714 64 K HN 0.244 nan 8.250 nan 0.000 0.443 65 L N 0.343 121.561 121.223 -0.008 0.000 2.156 65 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 65 L C 2.332 179.192 176.870 -0.017 0.000 1.095 65 L CA 1.021 55.853 54.840 -0.014 0.000 0.770 65 L CB -0.440 41.602 42.059 -0.027 0.000 0.914 65 L HN 0.152 nan 8.230 nan 0.000 0.439 66 T N -1.288 113.256 114.554 -0.017 0.000 2.857 66 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 66 T C 1.319 176.013 174.700 -0.011 0.000 1.048 66 T CA 1.213 63.303 62.100 -0.016 0.000 1.139 66 T CB -0.178 68.680 68.868 -0.017 0.000 0.874 66 T HN 0.248 nan 8.240 nan 0.000 0.455 67 D N 1.163 121.558 120.400 -0.007 0.000 2.269 67 D HA 0.042 4.682 4.640 -0.000 0.000 0.208 67 D C 1.434 177.733 176.300 -0.001 0.000 0.963 67 D CA 0.613 54.611 54.000 -0.003 0.000 0.864 67 D CB -0.128 40.672 40.800 -0.001 0.000 0.936 67 D HN 0.364 nan 8.370 nan 0.000 0.505 68 L N -0.046 121.177 121.223 -0.001 0.000 2.700 68 L HA 0.179 4.519 4.340 -0.000 0.000 0.234 68 L C 0.386 177.254 176.870 -0.004 0.000 1.156 68 L CA -0.304 54.537 54.840 0.002 0.000 0.946 68 L CB -0.286 41.778 42.059 0.009 0.000 1.216 68 L HN -0.121 nan 8.230 nan 0.000 0.493 69 N N 1.262 119.956 118.700 -0.009 0.000 2.725 69 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 69 N C 0.164 175.662 175.510 -0.020 0.000 1.031 69 N CA 0.704 53.746 53.050 -0.014 0.000 0.720 69 N CB -0.964 37.516 38.487 -0.012 0.000 0.930 69 N HN 0.425 nan 8.380 nan 0.000 0.543 70 L N -0.705 120.504 121.223 -0.023 0.000 2.966 70 L HA 0.268 4.608 4.340 -0.000 0.000 0.262 70 L C 1.871 178.714 176.870 -0.045 0.000 1.165 70 L CA -0.292 54.528 54.840 -0.032 0.000 0.978 70 L CB 0.144 42.188 42.059 -0.026 0.000 1.337 70 L HN 0.151 nan 8.230 nan 0.000 0.563 71 I N 0.975 121.519 120.570 -0.043 0.000 2.567 71 I HA -0.235 3.935 4.170 -0.000 0.000 0.257 71 I C 1.447 177.525 176.117 -0.065 0.000 1.184 71 I CA 1.698 62.967 61.300 -0.053 0.000 1.451 71 I CB -0.042 37.932 38.000 -0.043 0.000 1.089 71 I HN 0.226 nan 8.210 nan 0.000 0.441 72 D N 0.529 120.894 120.400 -0.058 0.000 2.178 72 D HA -0.169 4.471 4.640 -0.000 0.000 0.202 72 D C 1.802 178.052 176.300 -0.082 0.000 0.974 72 D CA 1.067 55.030 54.000 -0.061 0.000 0.841 72 D CB -0.234 40.537 40.800 -0.047 0.000 0.953 72 D HN 0.455 nan 8.370 nan 0.000 0.478 73 R N 0.547 120.992 120.500 -0.092 0.000 2.334 73 R HA 0.181 4.521 4.340 -0.000 0.000 0.216 73 R C -0.333 175.864 176.300 -0.171 0.000 0.905 73 R CA 0.019 56.047 56.100 -0.120 0.000 1.064 73 R CB 0.089 30.329 30.300 -0.100 0.000 1.046 73 R HN 0.061 nan 8.270 nan 0.000 0.508 74 V N 1.893 121.710 119.914 -0.161 0.000 2.398 74 V HA 0.262 4.382 4.120 -0.000 0.000 0.286 74 V C -0.106 175.852 176.094 -0.226 0.000 1.026 74 V CA -0.517 61.665 62.300 -0.198 0.000 0.868 74 V CB 1.827 33.568 31.823 -0.136 0.000 0.982 74 V HN 0.083 nan 8.190 nan 0.000 0.443 75 T N 6.701 121.055 114.554 -0.332 0.000 2.781 75 T HA 0.510 4.860 4.350 -0.000 0.000 0.305 75 T C -0.163 174.390 174.700 -0.244 0.000 1.001 75 T CA -0.201 61.729 62.100 -0.282 0.000 0.950 75 T CB 0.157 68.803 68.868 -0.370 0.000 0.955 75 T HN 0.351 nan 8.240 nan 0.000 0.471 76 L N 4.661 125.764 121.223 -0.199 0.000 2.290 76 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 76 L C -0.200 176.515 176.870 -0.259 0.000 1.078 76 L CA -0.558 54.151 54.840 -0.219 0.000 0.815 76 L CB 0.706 42.678 42.059 -0.144 0.000 1.162 76 L HN 0.517 nan 8.230 nan 0.000 0.435 77 I N 4.191 124.516 120.570 -0.407 0.000 2.418 77 I HA 0.223 4.392 4.170 -0.000 0.000 0.287 77 I C 0.166 176.116 176.117 -0.279 0.000 1.008 77 I CA -0.461 60.566 61.300 -0.454 0.000 1.104 77 I CB 1.866 39.315 38.000 -0.920 0.000 1.264 77 I HN 0.473 nan 8.210 nan 0.000 0.438 78 K N 5.389 125.699 120.400 -0.150 0.000 2.187 78 K HA 0.220 4.540 4.320 -0.000 0.000 0.242 78 K C -1.220 175.375 176.600 -0.009 0.000 1.179 78 K CA 0.161 56.413 56.287 -0.059 0.000 1.097 78 K CB -0.003 32.477 32.500 -0.033 0.000 1.634 78 K HN 0.535 nan 8.250 nan 0.000 0.335 79 D N 0.481 120.902 120.400 0.035 0.000 2.599 79 D HA 0.332 4.972 4.640 -0.000 0.000 0.252 79 D C -0.767 175.606 176.300 0.121 0.000 1.232 79 D CA -0.355 53.710 54.000 0.107 0.000 0.819 79 D CB 1.588 42.502 40.800 0.191 0.000 1.401 79 D HN 0.361 nan 8.370 nan 0.000 0.429 80 G N -0.331 108.495 108.800 0.043 0.000 2.483 80 G HA2 0.174 4.134 3.960 -0.000 0.000 0.248 80 G HA3 0.174 4.134 3.960 -0.000 0.000 0.248 80 G C 1.103 175.921 174.900 -0.136 0.000 1.248 80 G CA -0.095 44.946 45.100 -0.098 0.000 0.838 80 G HN 0.674 nan 8.290 nan 0.000 0.566 81 H N 0.288 119.257 119.070 -0.169 0.000 2.521 81 H HA -0.145 4.411 4.556 -0.000 0.000 0.286 81 H C 1.934 177.095 175.328 -0.279 0.000 1.034 81 H CA 1.001 56.783 56.048 -0.444 0.000 1.278 81 H CB 0.122 29.718 29.762 -0.276 0.000 1.386 81 H HN 0.626 nan 8.280 nan 0.000 0.567 82 Q N 1.723 121.622 119.800 0.164 0.000 2.364 82 Q HA -0.108 4.232 4.340 -0.000 0.000 0.209 82 Q C 0.294 176.293 176.000 -0.002 0.000 0.977 82 Q CA 0.865 56.711 55.803 0.071 0.000 0.885 82 Q CB -0.291 28.492 28.738 0.075 0.000 0.941 82 Q HN 0.493 nan 8.270 nan 0.000 0.464 83 N N 0.924 119.617 118.700 -0.013 0.000 2.238 83 N HA 0.123 4.863 4.740 -0.000 0.000 0.222 83 N C 1.397 176.961 175.510 0.090 0.000 1.133 83 N CA 0.313 53.396 53.050 0.055 0.000 0.854 83 N CB 0.204 38.791 38.487 0.167 0.000 1.041 83 N HN 0.512 nan 8.380 nan 0.000 0.510 84 M N -0.204 119.318 119.600 -0.130 0.000 2.374 84 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 84 M C 0.988 177.318 176.300 0.050 0.000 1.067 84 M CA 1.463 56.657 55.300 -0.177 0.000 1.103 84 M CB -0.228 32.052 32.600 -0.534 0.000 1.402 84 M HN -0.176 nan 8.290 nan 0.000 0.444 85 D N 0.961 121.360 120.400 -0.001 0.000 2.312 85 D HA -0.142 4.498 4.640 -0.000 0.000 0.211 85 D C 1.359 177.629 176.300 -0.049 0.000 0.964 85 D CA 1.034 55.022 54.000 -0.020 0.000 0.877 85 D CB -0.507 40.279 40.800 -0.025 0.000 0.924 85 D HN 0.529 nan 8.370 nan 0.000 0.515 86 K N -0.851 119.497 120.400 -0.087 0.000 2.288 86 K HA -0.052 4.268 4.320 -0.000 0.000 0.201 86 K C 0.917 177.263 176.600 -0.423 0.000 1.048 86 K CA 0.755 56.856 56.287 -0.310 0.000 0.956 86 K CB 0.009 32.198 32.500 -0.518 0.000 0.746 86 K HN 0.274 nan 8.250 nan 0.000 0.461 87 Y N -0.534 119.760 120.300 -0.010 0.000 2.444 87 Y HA 0.305 4.854 4.550 -0.000 0.000 0.252 87 Y C 0.425 176.178 175.900 -0.245 0.000 1.091 87 Y CA -0.440 57.631 58.100 -0.048 0.000 1.276 87 Y CB 0.846 39.330 38.460 0.039 0.000 1.170 87 Y HN -0.179 nan 8.280 nan 0.000 0.517 88 I N 1.260 121.742 120.570 -0.148 0.000 2.466 88 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 88 I C -0.425 175.634 176.117 -0.096 0.000 1.026 88 I CA -0.467 60.661 61.300 -0.286 0.000 1.078 88 I CB 1.882 39.638 38.000 -0.407 0.000 1.249 88 I HN 0.035 nan 8.210 nan 0.000 0.429 89 D N 2.757 123.134 120.400 -0.038 0.000 2.498 89 D HA 0.041 4.680 4.640 -0.000 0.000 0.223 89 D C 0.531 176.845 176.300 0.023 0.000 1.125 89 D CA 0.040 54.039 54.000 -0.002 0.000 0.835 89 D CB -0.060 40.745 40.800 0.007 0.000 1.086 89 D HN 0.488 nan 8.370 nan 0.000 0.510 90 C N 0.569 119.896 119.300 0.044 0.000 2.443 90 C HA 0.771 5.231 4.460 -0.000 0.000 0.369 90 C C -2.354 172.674 174.990 0.063 0.000 1.241 90 C CA -1.730 57.325 59.018 0.063 0.000 2.413 90 C CB 0.968 28.766 27.740 0.097 0.000 2.451 90 C HN -0.043 nan 8.230 nan 0.000 0.595 91 P HA 0.300 nan 4.420 nan 0.000 0.268 91 P C -0.085 177.267 177.300 0.086 0.000 1.204 91 P CA 0.116 63.257 63.100 0.068 0.000 0.768 91 P CB 0.421 32.157 31.700 0.060 0.000 0.842 92 V N 0.858 120.827 119.914 0.091 0.000 2.630 92 V HA 0.489 4.609 4.120 -0.000 0.000 0.305 92 V C 1.145 177.299 176.094 0.101 0.000 1.046 92 V CA -0.556 61.808 62.300 0.107 0.000 0.934 92 V CB 2.056 33.950 31.823 0.117 0.000 1.003 92 V HN 0.209 nan 8.190 nan 0.000 0.451 93 K N 2.823 123.285 120.400 0.103 0.000 2.098 93 K HA 0.542 4.862 4.320 -0.000 0.000 0.203 93 K C 0.541 177.201 176.600 0.101 0.000 1.051 93 K CA 1.345 57.699 56.287 0.111 0.000 0.957 93 K CB 0.074 32.641 32.500 0.111 0.000 0.738 93 K HN 1.219 nan 8.250 nan 0.000 0.447 94 A N -0.437 122.434 122.820 0.085 0.000 2.549 94 A HA 0.640 4.960 4.320 -0.000 0.000 0.297 94 A C -1.619 176.003 177.584 0.063 0.000 1.061 94 A CA -0.763 51.311 52.037 0.062 0.000 0.690 94 A CB 1.902 20.941 19.000 0.065 0.000 1.287 94 A HN -0.111 nan 8.150 nan 0.000 0.402 95 V N 2.179 122.126 119.914 0.055 0.000 2.577 95 V HA 0.514 4.634 4.120 -0.000 0.000 0.303 95 V C -0.317 175.793 176.094 0.028 0.000 1.042 95 V CA -0.231 62.086 62.300 0.028 0.000 0.872 95 V CB 1.603 33.460 31.823 0.056 0.000 0.998 95 V HN 0.913 nan 8.190 nan 0.000 0.423 96 M N 5.033 124.607 119.600 -0.042 0.000 2.205 96 M HA 0.588 5.068 4.480 -0.000 0.000 0.344 96 M C -1.419 174.802 176.300 -0.132 0.000 1.085 96 M CA -0.068 55.237 55.300 0.008 0.000 1.001 96 M CB 1.476 34.110 32.600 0.057 0.000 1.626 96 M HN 0.480 nan 8.290 nan 0.000 0.442 97 F N 2.122 122.095 119.950 0.039 0.000 2.467 97 F HA 0.393 4.920 4.527 -0.000 0.000 0.336 97 F C 0.386 176.235 175.800 0.082 0.000 1.123 97 F CA -0.643 57.378 58.000 0.035 0.000 0.964 97 F CB 1.282 40.264 39.000 -0.031 0.000 1.136 97 F HN 0.498 nan 8.300 nan 0.000 0.447 98 N N 5.454 124.318 118.700 0.273 0.000 2.682 98 N HA 0.308 5.048 4.740 -0.000 0.000 0.252 98 N C -1.485 174.179 175.510 0.256 0.000 1.081 98 N CA -0.192 53.019 53.050 0.268 0.000 0.844 98 N CB 0.854 39.463 38.487 0.203 0.000 1.167 98 N HN 0.587 nan 8.380 nan 0.000 0.523 99 L N 2.643 124.052 121.223 0.310 0.000 2.290 99 L HA 0.589 4.929 4.340 -0.000 0.000 0.284 99 L C 1.230 178.233 176.870 0.221 0.000 1.078 99 L CA -0.120 54.873 54.840 0.256 0.000 0.815 99 L CB 1.034 43.222 42.059 0.216 0.000 1.162 99 L HN 0.670 nan 8.230 nan 0.000 0.435 100 G N 2.416 111.295 108.800 0.131 0.000 2.347 100 G HA2 0.004 3.964 3.960 -0.000 0.000 0.224 100 G HA3 0.004 3.964 3.960 -0.000 0.000 0.224 100 G C -1.688 173.247 174.900 0.060 0.000 1.318 100 G CA -0.508 44.633 45.100 0.069 0.000 1.016 100 G HN 0.520 nan 8.290 nan 0.000 0.469 101 Y N -0.511 119.787 120.300 -0.003 0.000 2.496 101 Y HA 0.829 5.379 4.550 -0.000 0.000 0.331 101 Y C 0.256 176.120 175.900 -0.061 0.000 1.140 101 Y CA -1.634 56.456 58.100 -0.016 0.000 1.166 101 Y CB 1.339 39.801 38.460 0.005 0.000 1.249 101 Y HN 0.718 nan 8.280 nan 0.000 0.479 102 L N 4.244 125.525 121.223 0.096 0.000 2.534 102 L HA 0.375 4.715 4.340 -0.000 0.000 0.271 102 L C -2.637 174.247 176.870 0.024 0.000 1.178 102 L CA -1.760 53.082 54.840 0.004 0.000 0.907 102 L CB -0.137 41.925 42.059 0.005 0.000 1.164 102 L HN 0.496 nan 8.230 nan 0.000 0.482 103 P HA 0.080 nan 4.420 nan 0.000 0.263 103 P C -0.169 177.131 177.300 0.000 0.000 1.195 103 P CA 0.260 63.339 63.100 -0.035 0.000 0.762 103 P CB 0.528 32.179 31.700 -0.081 0.000 0.799 104 S N 0.996 116.717 115.700 0.034 0.000 3.706 104 S HA -0.089 4.381 4.470 -0.000 0.000 0.363 104 S C 0.634 175.202 174.600 -0.052 0.000 0.999 104 S CA 0.968 59.173 58.200 0.009 0.000 1.143 104 S CB -1.661 61.549 63.200 0.017 0.000 0.902 104 S HN 0.921 nan 8.310 nan 0.000 0.476 105 G N 0.144 108.852 108.800 -0.154 0.000 3.003 105 G HA2 0.538 4.498 3.960 -0.000 0.000 0.243 105 G HA3 0.538 4.498 3.960 -0.000 0.000 0.243 105 G C -1.653 173.043 174.900 -0.340 0.000 1.176 105 G CA -0.434 44.565 45.100 -0.168 0.000 0.812 105 G HN 0.235 nan 8.290 nan 0.000 0.584 106 D N 0.022 120.301 120.400 -0.203 0.000 2.338 106 D HA 0.239 4.879 4.640 -0.000 0.000 0.255 106 D C 0.782 176.956 176.300 -0.210 0.000 1.237 106 D CA -0.022 53.876 54.000 -0.170 0.000 0.883 106 D CB 0.765 41.530 40.800 -0.057 0.000 1.087 106 D HN 0.391 nan 8.370 nan 0.000 0.485 107 H N 0.584 119.576 119.070 -0.130 0.000 2.502 107 H HA -0.066 4.490 4.556 -0.000 0.000 0.283 107 H C 2.095 177.311 175.328 -0.186 0.000 1.015 107 H CA 1.157 57.003 56.048 -0.337 0.000 1.298 107 H CB 0.341 29.802 29.762 -0.500 0.000 1.411 107 H HN 0.332 nan 8.280 nan 0.000 0.556 108 S N 0.531 116.240 115.700 0.014 0.000 2.461 108 S HA 0.001 4.470 4.470 -0.000 0.000 0.228 108 S C 0.826 175.447 174.600 0.034 0.000 1.005 108 S CA 0.096 58.308 58.200 0.020 0.000 0.942 108 S CB -0.277 62.932 63.200 0.016 0.000 0.776 108 S HN 0.244 nan 8.310 nan 0.000 0.514 109 I N 3.312 123.903 120.570 0.034 0.000 2.287 109 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 109 I C 0.253 176.424 176.117 0.089 0.000 1.069 109 I CA -0.340 60.988 61.300 0.046 0.000 1.237 109 I CB 0.773 38.788 38.000 0.024 0.000 1.418 109 I HN 0.324 nan 8.210 nan 0.000 0.481 110 S N 2.865 118.627 115.700 0.104 0.000 2.732 110 S HA 0.600 5.070 4.470 -0.000 0.000 0.293 110 S C -0.068 174.601 174.600 0.115 0.000 1.159 110 S CA -0.782 57.503 58.200 0.143 0.000 0.847 110 S CB 1.611 64.935 63.200 0.206 0.000 1.169 110 S HN 0.532 nan 8.310 nan 0.000 0.501 111 T N 0.161 114.798 114.554 0.138 0.000 2.926 111 T HA 0.490 4.840 4.350 -0.000 0.000 0.307 111 T C -0.139 174.634 174.700 0.123 0.000 1.059 111 T CA -0.476 61.716 62.100 0.153 0.000 1.122 111 T CB -0.104 68.894 68.868 0.217 0.000 0.972 111 T HN 0.716 nan 8.240 nan 0.000 0.545 112 R N 2.984 123.548 120.500 0.107 0.000 2.664 112 R HA 0.369 4.708 4.340 -0.000 0.000 0.286 112 R C -1.892 174.432 176.300 0.040 0.000 0.967 112 R CA -2.393 53.747 56.100 0.067 0.000 0.933 112 R CB 1.506 31.834 30.300 0.048 0.000 1.146 112 R HN 0.354 nan 8.270 nan 0.000 0.468 113 P HA -0.223 nan 4.420 nan 0.000 0.215 113 P C 0.764 178.016 177.300 -0.080 0.000 1.153 113 P CA 1.211 64.288 63.100 -0.039 0.000 0.853 113 P CB 0.295 31.972 31.700 -0.038 0.000 0.788 114 E N -0.601 119.563 120.200 -0.061 0.000 2.051 114 E HA -0.162 4.187 4.350 -0.000 0.000 0.192 114 E C 1.772 178.318 176.600 -0.090 0.000 0.991 114 E CA 2.110 58.458 56.400 -0.088 0.000 0.799 114 E CB -0.296 29.371 29.700 -0.055 0.000 0.748 114 E HN 0.285 nan 8.360 nan 0.000 0.449 115 T N -2.164 112.376 114.554 -0.023 0.000 2.904 115 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 115 T C 1.984 176.710 174.700 0.045 0.000 1.059 115 T CA 1.427 63.545 62.100 0.032 0.000 1.137 115 T CB -0.525 68.396 68.868 0.088 0.000 0.879 115 T HN -0.002 nan 8.240 nan 0.000 0.467 116 T N 2.240 116.796 114.554 0.003 0.000 2.708 116 T HA 0.101 4.451 4.350 -0.000 0.000 0.266 116 T C 1.909 176.422 174.700 -0.312 0.000 1.037 116 T CA 1.265 63.277 62.100 -0.147 0.000 1.146 116 T CB -0.463 68.331 68.868 -0.122 0.000 0.865 116 T HN 0.360 nan 8.240 nan 0.000 0.435 117 I N 0.876 121.241 120.570 -0.343 0.000 2.226 117 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 117 I C 2.895 178.670 176.117 -0.571 0.000 1.100 117 I CA 1.323 62.244 61.300 -0.630 0.000 1.374 117 I CB -0.378 37.152 38.000 -0.784 0.000 1.057 117 I HN 0.300 nan 8.210 nan 0.000 0.413 118 Q N 0.434 120.032 119.800 -0.336 0.000 2.030 118 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 118 Q C 2.487 178.406 176.000 -0.136 0.000 0.986 118 Q CA 2.061 57.743 55.803 -0.202 0.000 0.843 118 Q CB -0.342 28.332 28.738 -0.106 0.000 0.904 118 Q HN 0.606 nan 8.270 nan 0.000 0.420 119 A N 0.740 123.502 122.820 -0.096 0.000 1.940 119 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 119 A C 2.072 179.649 177.584 -0.012 0.000 1.176 119 A CA 1.256 53.280 52.037 -0.022 0.000 0.631 119 A CB -0.724 18.267 19.000 -0.016 0.000 0.814 119 A HN 0.314 nan 8.150 nan 0.000 0.446 120 L N -1.051 120.045 121.223 -0.211 0.000 2.093 120 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 120 L C 2.880 179.711 176.870 -0.066 0.000 1.085 120 L CA 1.370 56.078 54.840 -0.220 0.000 0.755 120 L CB -0.374 41.518 42.059 -0.279 0.000 0.904 120 L HN 0.353 nan 8.230 nan 0.000 0.435 121 S N -0.648 115.021 115.700 -0.052 0.000 2.368 121 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 121 S C 2.015 176.612 174.600 -0.005 0.000 1.030 121 S CA 1.110 59.312 58.200 0.003 0.000 0.999 121 S CB 0.014 63.206 63.200 -0.012 0.000 0.844 121 S HN 0.264 nan 8.310 nan 0.000 0.459 122 K N 1.530 121.922 120.400 -0.013 0.000 2.057 122 K HA 0.132 4.452 4.320 -0.000 0.000 0.206 122 K C 2.286 178.900 176.600 0.024 0.000 1.050 122 K CA 1.173 57.460 56.287 0.001 0.000 0.935 122 K CB -0.957 31.532 32.500 -0.018 0.000 0.715 122 K HN 0.350 nan 8.250 nan 0.000 0.439 123 A N 1.500 124.348 122.820 0.047 0.000 1.908 123 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 123 A C 2.319 179.946 177.584 0.071 0.000 1.181 123 A CA 1.740 53.827 52.037 0.085 0.000 0.627 123 A CB -0.481 18.638 19.000 0.200 0.000 0.818 123 A HN 0.211 nan 8.150 nan 0.000 0.445 124 M N -1.075 118.532 119.600 0.011 0.000 2.159 124 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 124 M C 2.059 178.472 176.300 0.190 0.000 1.063 124 M CA 1.729 57.027 55.300 -0.003 0.000 1.110 124 M CB -0.374 31.992 32.600 -0.389 0.000 1.374 124 M HN 0.520 nan 8.290 nan 0.000 0.411 125 E N 0.264 120.535 120.200 0.118 0.000 2.072 125 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 125 E C 1.914 178.575 176.600 0.102 0.000 0.985 125 E CA 1.001 57.473 56.400 0.121 0.000 0.801 125 E CB -0.062 29.680 29.700 0.071 0.000 0.750 125 E HN 0.472 nan 8.360 nan 0.000 0.452 126 L N 0.929 122.201 121.223 0.082 0.000 2.291 126 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 126 L C 0.863 177.785 176.870 0.088 0.000 1.120 126 L CA -0.001 54.880 54.840 0.069 0.000 0.799 126 L CB -0.046 42.041 42.059 0.047 0.000 0.925 126 L HN 0.117 nan 8.230 nan 0.000 0.446 127 L N 0.450 121.744 121.223 0.118 0.000 2.490 127 L HA 0.018 4.358 4.340 -0.000 0.000 0.274 127 L C 0.283 177.214 176.870 0.101 0.000 1.201 127 L CA 0.000 54.915 54.840 0.124 0.000 0.869 127 L CB 1.175 43.339 42.059 0.175 0.000 1.123 127 L HN -0.146 nan 8.230 nan 0.000 0.484 128 V N 3.637 123.604 119.914 0.088 0.000 2.924 128 V HA 0.081 4.200 4.120 -0.000 0.000 0.305 128 V C 0.603 176.736 176.094 0.064 0.000 1.073 128 V CA -0.537 61.805 62.300 0.070 0.000 1.098 128 V CB 1.744 33.610 31.823 0.072 0.000 1.000 128 V HN 0.939 nan 8.190 nan 0.000 0.484 129 T N 3.012 117.586 114.554 0.033 0.000 2.871 129 T HA 0.398 4.748 4.350 -0.000 0.000 0.296 129 T C 1.089 175.827 174.700 0.063 0.000 0.998 129 T CA 0.255 62.364 62.100 0.015 0.000 1.162 129 T CB 0.467 69.327 68.868 -0.012 0.000 0.947 129 T HN 2.131 nan 8.240 nan 0.000 0.536 130 G N 1.927 110.783 108.800 0.093 0.000 2.141 130 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.242 130 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.242 130 G C 0.357 175.437 174.900 0.299 0.000 0.982 130 G CA -0.187 45.029 45.100 0.193 0.000 0.662 130 G HN 1.272 nan 8.290 nan 0.000 0.527 131 G N -0.867 108.041 108.800 0.180 0.000 2.502 131 G HA2 0.704 4.664 3.960 -0.000 0.000 0.305 131 G HA3 0.704 4.664 3.960 -0.000 0.000 0.305 131 G C -0.513 174.362 174.900 -0.042 0.000 1.190 131 G CA -0.375 44.804 45.100 0.131 0.000 0.933 131 G HN 0.971 nan 8.290 nan 0.000 0.503 132 I N -0.375 120.092 120.570 -0.172 0.000 2.582 132 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 132 I C -0.938 175.103 176.117 -0.125 0.000 1.066 132 I CA -1.011 60.086 61.300 -0.338 0.000 1.053 132 I CB 1.995 39.446 38.000 -0.915 0.000 1.241 132 I HN 0.311 nan 8.210 nan 0.000 0.421 133 I N 6.057 126.577 120.570 -0.084 0.000 2.378 133 I HA 0.376 4.546 4.170 -0.000 0.000 0.291 133 I C -0.169 175.928 176.117 -0.033 0.000 0.992 133 I CA -0.421 60.883 61.300 0.007 0.000 1.154 133 I CB 1.905 39.937 38.000 0.053 0.000 1.315 133 I HN 0.551 nan 8.210 nan 0.000 0.448 134 T N 3.452 118.025 114.554 0.032 0.000 2.794 134 T HA 0.700 5.050 4.350 -0.000 0.000 0.280 134 T C -0.556 174.212 174.700 0.113 0.000 0.987 134 T CA -0.693 61.417 62.100 0.017 0.000 0.993 134 T CB 1.509 70.400 68.868 0.038 0.000 0.939 134 T HN 0.214 nan 8.240 nan 0.000 0.449 135 V N 4.050 123.993 119.914 0.048 0.000 2.380 135 V HA 0.384 4.504 4.120 -0.000 0.000 0.286 135 V C -0.120 176.005 176.094 0.050 0.000 1.015 135 V CA -0.928 61.418 62.300 0.076 0.000 0.834 135 V CB 1.475 33.266 31.823 -0.054 0.000 1.009 135 V HN 0.906 nan 8.190 nan 0.000 0.428 136 V N 6.538 126.516 119.914 0.108 0.000 2.406 136 V HA 0.433 4.553 4.120 -0.000 0.000 0.272 136 V C 0.088 176.215 176.094 0.056 0.000 1.043 136 V CA -0.205 62.123 62.300 0.047 0.000 0.915 136 V CB 1.308 33.181 31.823 0.082 0.000 0.988 136 V HN 0.670 nan 8.190 nan 0.000 0.466 137 I N 5.877 126.431 120.570 -0.028 0.000 2.321 137 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 137 I C -0.801 175.351 176.117 0.058 0.000 0.998 137 I CA -0.419 60.923 61.300 0.070 0.000 1.227 137 I CB 0.872 38.898 38.000 0.043 0.000 1.368 137 I HN 0.495 nan 8.210 nan 0.000 0.466 138 Y N 5.962 126.377 120.300 0.193 0.000 2.360 138 Y HA 0.315 4.865 4.550 -0.000 0.000 0.337 138 Y C 0.114 176.167 175.900 0.254 0.000 1.039 138 Y CA -0.530 57.666 58.100 0.161 0.000 1.109 138 Y CB 1.229 39.714 38.460 0.041 0.000 1.201 138 Y HN 0.541 nan 8.280 nan 0.000 0.458 139 Y N -1.469 118.971 120.300 0.233 0.000 2.863 139 Y HA 0.445 4.995 4.550 -0.000 0.000 0.254 139 Y C 1.009 177.058 175.900 0.249 0.000 1.124 139 Y CA -0.785 57.449 58.100 0.223 0.000 1.203 139 Y CB -0.148 38.410 38.460 0.165 0.000 1.269 139 Y HN 0.592 nan 8.280 nan 0.000 0.586 140 G N 0.801 109.620 108.800 0.031 0.000 2.484 140 G HA2 0.294 4.254 3.960 -0.000 0.000 0.218 140 G HA3 0.294 4.254 3.960 -0.000 0.000 0.218 140 G C 0.701 175.657 174.900 0.094 0.000 1.130 140 G CA 0.518 45.624 45.100 0.010 0.000 0.784 140 G HN 0.674 nan 8.290 nan 0.000 0.543 141 G N -0.171 108.728 108.800 0.165 0.000 2.820 141 G HA2 0.415 4.375 3.960 -0.000 0.000 0.291 141 G HA3 0.415 4.375 3.960 -0.000 0.000 0.291 141 G C 0.643 175.647 174.900 0.174 0.000 1.323 141 G CA 0.408 45.587 45.100 0.133 0.000 1.055 141 G HN 0.047 nan 8.290 nan 0.000 0.520 142 D N -0.761 119.710 120.400 0.119 0.000 2.117 142 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 142 D C 1.955 178.382 176.300 0.213 0.000 0.987 142 D CA 2.006 56.091 54.000 0.143 0.000 0.829 142 D CB -0.868 39.978 40.800 0.077 0.000 0.961 142 D HN 0.312 nan 8.370 nan 0.000 0.460 143 T N -0.082 114.578 114.554 0.177 0.000 2.896 143 T HA 0.086 4.436 4.350 -0.000 0.000 0.263 143 T C 2.139 176.959 174.700 0.200 0.000 1.050 143 T CA 1.137 63.337 62.100 0.168 0.000 1.140 143 T CB -0.529 68.423 68.868 0.141 0.000 0.877 143 T HN 0.398 nan 8.240 nan 0.000 0.457 144 G N 0.793 109.743 108.800 0.250 0.000 2.394 144 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.215 144 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.215 144 G C 1.315 176.400 174.900 0.307 0.000 1.165 144 G CA 0.209 45.477 45.100 0.281 0.000 0.784 144 G HN 0.459 nan 8.290 nan 0.000 0.535 145 F N 1.513 121.583 119.950 0.199 0.000 2.134 145 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 145 F C 2.573 178.433 175.800 0.101 0.000 1.097 145 F CA 1.668 59.779 58.000 0.184 0.000 1.264 145 F CB 0.165 39.261 39.000 0.160 0.000 1.001 145 F HN 0.068 nan 8.300 nan 0.000 0.479 146 E N 0.311 120.598 120.200 0.146 0.000 2.152 146 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 146 E C 2.090 178.658 176.600 -0.053 0.000 0.983 146 E CA 1.227 57.639 56.400 0.019 0.000 0.818 146 E CB -0.302 29.470 29.700 0.119 0.000 0.758 146 E HN 0.677 nan 8.360 nan 0.000 0.467 147 E N 1.272 121.471 120.200 -0.001 0.000 2.072 147 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 147 E C 2.119 178.680 176.600 -0.065 0.000 0.982 147 E CA 0.835 57.229 56.400 -0.010 0.000 0.803 147 E CB 0.079 29.811 29.700 0.054 0.000 0.755 147 E HN -0.000 nan 8.360 nan 0.000 0.453 148 K N 0.437 120.782 120.400 -0.091 0.000 2.044 148 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 148 K C 1.977 178.443 176.600 -0.224 0.000 1.049 148 K CA 1.884 58.067 56.287 -0.173 0.000 0.927 148 K CB -0.029 32.309 32.500 -0.269 0.000 0.713 148 K HN 0.136 nan 8.250 nan 0.000 0.443 149 E N 0.752 120.776 120.200 -0.294 0.000 2.058 149 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 149 E C 2.018 178.528 176.600 -0.148 0.000 0.997 149 E CA 1.132 57.376 56.400 -0.260 0.000 0.801 149 E CB -0.069 29.443 29.700 -0.312 0.000 0.746 149 E HN 0.306 nan 8.360 nan 0.000 0.450 150 K N 0.727 121.059 120.400 -0.114 0.000 2.062 150 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 150 K C 2.428 179.010 176.600 -0.029 0.000 1.051 150 K CA 0.470 56.719 56.287 -0.062 0.000 0.941 150 K CB -0.728 31.737 32.500 -0.058 0.000 0.719 150 K HN 0.015 nan 8.250 nan 0.000 0.440 151 V N 2.318 122.202 119.914 -0.050 0.000 2.287 151 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 151 V C 2.503 178.593 176.094 -0.006 0.000 1.053 151 V CA 1.575 63.863 62.300 -0.020 0.000 1.027 151 V CB -0.498 31.280 31.823 -0.074 0.000 0.646 151 V HN 0.191 nan 8.190 nan 0.000 0.447 152 L N -0.389 120.789 121.223 -0.075 0.000 2.083 152 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 152 L C 2.598 179.418 176.870 -0.083 0.000 1.083 152 L CA 1.864 56.644 54.840 -0.100 0.000 0.752 152 L CB -0.576 41.400 42.059 -0.137 0.000 0.899 152 L HN 0.435 nan 8.230 nan 0.000 0.433 153 E N 0.131 120.297 120.200 -0.056 0.000 2.051 153 E HA -0.278 4.072 4.350 -0.000 0.000 0.192 153 E C 2.139 178.737 176.600 -0.004 0.000 0.991 153 E CA 1.421 57.800 56.400 -0.036 0.000 0.799 153 E CB -0.108 29.577 29.700 -0.025 0.000 0.748 153 E HN 0.358 nan 8.360 nan 0.000 0.449 154 F N 1.368 121.252 119.950 -0.110 0.000 2.069 154 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 154 F C 1.901 177.626 175.800 -0.125 0.000 1.113 154 F CA 1.504 59.436 58.000 -0.114 0.000 1.214 154 F CB -0.403 38.519 39.000 -0.130 0.000 0.978 154 F HN -0.008 nan 8.300 nan 0.000 0.474 155 L N 0.134 121.127 121.223 -0.384 0.000 2.275 155 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 155 L C 2.338 178.996 176.870 -0.353 0.000 1.119 155 L CA 1.130 55.672 54.840 -0.497 0.000 0.790 155 L CB -0.671 41.219 42.059 -0.282 0.000 0.919 155 L HN 0.121 nan 8.230 nan 0.000 0.443 156 K N 0.038 120.295 120.400 -0.239 0.000 2.209 156 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 156 K C 1.938 178.432 176.600 -0.177 0.000 1.048 156 K CA 1.179 57.363 56.287 -0.172 0.000 0.940 156 K CB -0.254 32.175 32.500 -0.118 0.000 0.729 156 K HN 0.396 nan 8.250 nan 0.000 0.451 157 G N 0.703 109.362 108.800 -0.235 0.000 2.880 157 G HA2 0.020 3.980 3.960 -0.000 0.000 0.209 157 G HA3 0.020 3.980 3.960 -0.000 0.000 0.209 157 G C 0.400 175.166 174.900 -0.223 0.000 1.157 157 G CA -0.259 44.723 45.100 -0.196 0.000 0.779 157 G HN -0.017 nan 8.290 nan 0.000 0.539 158 V N 1.698 121.418 119.914 -0.323 0.000 2.599 158 V HA 0.017 4.137 4.120 -0.000 0.000 0.300 158 V C 0.327 176.374 176.094 -0.079 0.000 1.034 158 V CA -0.678 61.464 62.300 -0.265 0.000 1.115 158 V CB 1.200 32.795 31.823 -0.381 0.000 0.934 158 V HN 0.225 nan 8.190 nan 0.000 0.485 159 D N 4.155 124.566 120.400 0.018 0.000 2.451 159 D HA -0.017 4.623 4.640 -0.000 0.000 0.254 159 D C 1.337 177.681 176.300 0.072 0.000 1.204 159 D CA 0.232 54.262 54.000 0.049 0.000 0.896 159 D CB 0.978 41.820 40.800 0.069 0.000 1.136 159 D HN 0.736 nan 8.370 nan 0.000 0.499 160 Q N 3.546 123.359 119.800 0.021 0.000 2.291 160 Q HA -0.124 4.216 4.340 -0.000 0.000 0.205 160 Q C 0.974 176.973 176.000 -0.001 0.000 0.970 160 Q CA 0.694 56.506 55.803 0.015 0.000 0.876 160 Q CB 0.075 28.809 28.738 -0.006 0.000 0.935 160 Q HN 0.311 nan 8.270 nan 0.000 0.455 161 K N 0.514 120.907 120.400 -0.012 0.000 2.288 161 K HA -0.012 4.308 4.320 -0.000 0.000 0.201 161 K C 1.542 178.091 176.600 -0.085 0.000 1.048 161 K CA 0.766 57.031 56.287 -0.037 0.000 0.956 161 K CB 0.235 32.717 32.500 -0.030 0.000 0.746 161 K HN 0.251 nan 8.250 nan 0.000 0.461 162 K N -0.546 119.789 120.400 -0.109 0.000 2.350 162 K HA 0.188 4.508 4.320 -0.000 0.000 0.196 162 K C 0.418 176.647 176.600 -0.619 0.000 1.084 162 K CA 0.424 56.506 56.287 -0.341 0.000 0.967 162 K CB 0.521 32.840 32.500 -0.302 0.000 0.950 162 K HN -0.038 nan 8.250 nan 0.000 0.512 163 F N 0.551 120.477 119.950 -0.040 0.000 2.565 163 F HA 0.454 4.981 4.527 -0.000 0.000 0.313 163 F C -0.006 175.762 175.800 -0.053 0.000 1.091 163 F CA -1.006 56.965 58.000 -0.048 0.000 0.915 163 F CB 1.565 40.522 39.000 -0.072 0.000 1.208 163 F HN -0.297 nan 8.300 nan 0.000 0.453 164 I N 3.572 124.224 120.570 0.136 0.000 2.304 164 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 164 I C -0.868 175.267 176.117 0.030 0.000 1.018 164 I CA -0.728 60.608 61.300 0.062 0.000 1.260 164 I CB 1.070 39.100 38.000 0.049 0.000 1.390 164 I HN 0.205 nan 8.210 nan 0.000 0.475 165 V N 6.930 126.835 119.914 -0.016 0.000 2.313 165 V HA 0.277 4.397 4.120 -0.000 0.000 0.278 165 V C -0.045 176.001 176.094 -0.080 0.000 1.017 165 V CA -0.542 61.715 62.300 -0.073 0.000 0.823 165 V CB 1.231 32.983 31.823 -0.118 0.000 1.010 165 V HN 0.712 nan 8.190 nan 0.000 0.443 166 Q N 5.079 124.820 119.800 -0.097 0.000 2.322 166 Q HA 0.522 4.862 4.340 -0.000 0.000 0.265 166 Q C -0.589 175.337 176.000 -0.123 0.000 0.985 166 Q CA -0.738 55.008 55.803 -0.095 0.000 0.849 166 Q CB 1.866 30.554 28.738 -0.083 0.000 1.274 166 Q HN 0.732 nan 8.270 nan 0.000 0.449 167 R N 2.362 122.797 120.500 -0.109 0.000 2.393 167 R HA 0.463 4.803 4.340 -0.000 0.000 0.310 167 R C -1.247 174.979 176.300 -0.123 0.000 0.968 167 R CA -0.151 55.877 56.100 -0.120 0.000 0.867 167 R CB 1.540 31.770 30.300 -0.116 0.000 1.124 167 R HN 0.561 nan 8.270 nan 0.000 0.450 168 T N 2.969 117.440 114.554 -0.140 0.000 2.807 168 T HA 0.285 4.634 4.350 -0.000 0.000 0.279 168 T C -1.340 173.203 174.700 -0.263 0.000 0.993 168 T CA -0.578 61.405 62.100 -0.195 0.000 0.970 168 T CB 1.407 70.182 68.868 -0.156 0.000 0.950 168 T HN 0.478 nan 8.240 nan 0.000 0.441 169 D N 1.365 121.538 120.400 -0.379 0.000 2.990 169 D HA 0.367 5.007 4.640 -0.000 0.000 0.227 169 D C -1.432 174.612 176.300 -0.427 0.000 1.249 169 D CA -0.700 53.127 54.000 -0.288 0.000 0.891 169 D CB 1.075 41.794 40.800 -0.135 0.000 1.647 169 D HN 0.298 nan 8.370 nan 0.000 0.530 170 F N 3.922 123.891 119.950 0.032 0.000 2.334 170 F HA 0.268 4.795 4.527 -0.000 0.000 0.365 170 F C 1.792 177.614 175.800 0.037 0.000 1.124 170 F CA -0.689 57.330 58.000 0.031 0.000 1.166 170 F CB 0.411 39.428 39.000 0.028 0.000 1.355 170 F HN 0.379 nan 8.300 nan 0.000 0.532 171 I N -0.295 120.350 120.570 0.125 0.000 3.428 171 I HA -0.024 4.146 4.170 -0.000 0.000 0.286 171 I C 1.305 177.478 176.117 0.093 0.000 1.287 171 I CA 0.612 61.964 61.300 0.087 0.000 1.396 171 I CB -0.136 37.886 38.000 0.036 0.000 1.062 171 I HN 0.467 nan 8.210 nan 0.000 0.471 172 N N 0.761 119.528 118.700 0.112 0.000 2.205 172 N HA 0.073 4.813 4.740 -0.000 0.000 0.201 172 N C 0.022 175.580 175.510 0.080 0.000 1.128 172 N CA -0.232 52.869 53.050 0.084 0.000 0.867 172 N CB 0.098 38.628 38.487 0.072 0.000 0.996 172 N HN 0.540 nan 8.380 nan 0.000 0.503 173 Q N 0.498 120.360 119.800 0.103 0.000 2.241 173 Q HA 0.655 4.995 4.340 -0.000 0.000 0.254 173 Q C -0.389 175.654 176.000 0.072 0.000 0.917 173 Q CA -0.722 55.126 55.803 0.074 0.000 0.919 173 Q CB 1.990 30.771 28.738 0.071 0.000 1.237 173 Q HN 0.322 nan 8.270 nan 0.000 0.434 174 A N 2.150 124.997 122.820 0.045 0.000 2.274 174 A HA 0.361 4.681 4.320 -0.000 0.000 0.297 174 A C 0.297 177.895 177.584 0.023 0.000 1.191 174 A CA -0.223 51.839 52.037 0.041 0.000 0.889 174 A CB 0.266 19.282 19.000 0.027 0.000 1.294 174 A HN 0.917 nan 8.150 nan 0.000 0.506 175 N N -2.319 116.388 118.700 0.013 0.000 2.738 175 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 175 N C -0.184 175.284 175.510 -0.071 0.000 1.047 175 N CA 0.838 53.877 53.050 -0.018 0.000 0.707 175 N CB -2.189 36.288 38.487 -0.017 0.000 0.937 175 N HN 1.324 nan 8.380 nan 0.000 0.545 176 C N -1.923 117.326 119.300 -0.085 0.000 3.442 176 C HA -0.139 4.321 4.460 -0.000 0.000 0.288 176 C C -1.853 172.946 174.990 -0.318 0.000 1.238 176 C CA -0.274 58.527 59.018 -0.363 0.000 2.320 176 C CB -2.037 25.278 27.740 -0.710 0.000 1.459 176 C HN 0.519 nan 8.230 nan 0.000 0.544 177 P HA 0.263 nan 4.420 nan 0.000 0.267 177 P C -2.063 175.297 177.300 0.100 0.000 1.205 177 P CA -0.587 62.532 63.100 0.033 0.000 0.765 177 P CB 0.136 31.919 31.700 0.138 0.000 0.828 178 P HA 0.143 nan 4.420 nan 0.000 0.266 178 P C 0.010 177.367 177.300 0.095 0.000 1.195 178 P CA 0.553 63.599 63.100 -0.091 0.000 0.768 178 P CB 0.363 31.755 31.700 -0.514 0.000 0.838 179 I N 2.654 123.279 120.570 0.091 0.000 2.412 179 I HA 0.300 4.469 4.170 -0.000 0.000 0.296 179 I C -0.089 176.019 176.117 -0.016 0.000 0.987 179 I CA -0.928 60.399 61.300 0.046 0.000 1.180 179 I CB 1.385 39.373 38.000 -0.019 0.000 1.340 179 I HN 0.167 nan 8.210 nan 0.000 0.455 180 L N 8.075 129.282 121.223 -0.026 0.000 2.296 180 L HA 0.564 4.904 4.340 -0.000 0.000 0.286 180 L C -0.822 175.989 176.870 -0.099 0.000 1.023 180 L CA -0.265 54.548 54.840 -0.045 0.000 0.812 180 L CB 1.466 43.517 42.059 -0.013 0.000 1.223 180 L HN 0.270 nan 8.230 nan 0.000 0.421 181 V N 4.235 124.085 119.914 -0.107 0.000 2.483 181 V HA 0.474 4.593 4.120 -0.000 0.000 0.295 181 V C -0.442 175.544 176.094 -0.180 0.000 1.035 181 V CA -0.510 61.705 62.300 -0.142 0.000 0.896 181 V CB 1.506 33.248 31.823 -0.135 0.000 0.986 181 V HN 0.882 nan 8.190 nan 0.000 0.447 182 C N 5.917 125.081 119.300 -0.227 0.000 2.340 182 C HA 0.648 5.108 4.460 -0.000 0.000 0.323 182 C C -0.074 174.801 174.990 -0.191 0.000 1.260 182 C CA -0.645 58.203 59.018 -0.283 0.000 1.464 182 C CB 0.188 27.625 27.740 -0.506 0.000 2.156 182 C HN 0.732 nan 8.230 nan 0.000 0.476 183 I N 3.086 123.563 120.570 -0.155 0.000 2.362 183 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 183 I C -0.012 176.083 176.117 -0.037 0.000 0.994 183 I CA -0.022 61.227 61.300 -0.085 0.000 1.158 183 I CB 1.071 38.998 38.000 -0.121 0.000 1.315 183 I HN 0.615 nan 8.210 nan 0.000 0.451 184 E N 6.786 127.012 120.200 0.043 0.000 2.176 184 E HA 0.254 4.604 4.350 -0.000 0.000 0.267 184 E C -0.884 175.817 176.600 0.168 0.000 0.893 184 E CA -0.917 55.521 56.400 0.063 0.000 0.761 184 E CB 1.667 31.395 29.700 0.047 0.000 1.133 184 E HN 0.433 nan 8.360 nan 0.000 0.409 185 K N 5.220 125.708 120.400 0.146 0.000 2.379 185 K HA 0.126 4.446 4.320 -0.000 0.000 0.284 185 K C 0.872 177.395 176.600 -0.127 0.000 1.044 185 K CA 0.071 56.276 56.287 -0.135 0.000 0.974 185 K CB 0.366 32.809 32.500 -0.094 0.000 0.962 185 K HN 0.632 nan 8.250 nan 0.000 0.474 186 I N -0.686 119.749 120.570 -0.225 0.000 4.323 186 I HA 0.252 4.422 4.170 -0.000 0.000 0.328 186 I C -0.072 175.962 176.117 -0.139 0.000 1.310 186 I CA -0.505 60.725 61.300 -0.117 0.000 1.186 186 I CB 1.017 38.977 38.000 -0.067 0.000 1.130 186 I HN 0.193 nan 8.210 nan 0.000 0.411 187 S N 0.530 116.090 115.700 -0.233 0.000 2.579 187 S HA 0.418 4.888 4.470 -0.000 0.000 0.272 187 S C -1.001 173.469 174.600 -0.217 0.000 1.141 187 S CA -0.646 57.446 58.200 -0.179 0.000 0.843 187 S CB 2.233 65.348 63.200 -0.142 0.000 1.122 187 S HN 0.137 nan 8.310 nan 0.000 0.468 188 E N 0.947 121.072 120.200 -0.125 0.000 2.249 188 E HA 0.637 4.987 4.350 -0.000 0.000 0.280 188 E C 0.187 176.747 176.600 -0.068 0.000 1.016 188 E CA -0.164 56.182 56.400 -0.090 0.000 0.830 188 E CB 1.565 31.238 29.700 -0.044 0.000 1.081 188 E HN 0.796 nan 8.360 nan 0.000 0.395 189 G N 0.000 108.776 108.800 -0.040 0.000 5.446 189 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 189 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 189 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 189 G HN 0.000 nan 8.290 nan 0.000 0.925