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 1l3b_1_G DATA FIRST_RESID 2 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.199 176.117 0.137 0.000 1.063 2 I CA 0.000 61.315 61.300 0.025 0.000 1.566 2 I CB 0.000 37.942 38.000 -0.096 0.000 1.214 3 P HA 0.236 nan 4.420 nan 0.000 0.272 3 P C -0.009 177.404 177.300 0.189 0.000 1.240 3 P CA -0.012 63.155 63.100 0.111 0.000 0.791 3 P CB 1.187 32.929 31.700 0.071 0.000 0.978 4 D N 0.507 120.975 120.400 0.114 0.000 2.103 4 D HA -0.233 4.407 4.640 0.000 0.000 0.190 4 D C 1.410 177.815 176.300 0.176 0.000 0.997 4 D CA 2.268 56.328 54.000 0.100 0.000 0.833 4 D CB -0.939 39.873 40.800 0.020 0.000 0.961 4 D HN 0.608 nan 8.370 nan 0.000 0.447 5 D N 0.407 120.878 120.400 0.117 0.000 2.280 5 D HA -0.194 4.446 4.640 0.000 0.000 0.206 5 D C 1.454 177.830 176.300 0.127 0.000 0.988 5 D CA 1.020 55.083 54.000 0.105 0.000 0.886 5 D CB -0.368 40.470 40.800 0.064 0.000 0.914 5 D HN 0.330 nan 8.370 nan 0.000 0.473 6 E N -0.950 119.346 120.200 0.160 0.000 2.285 6 E HA 0.008 4.358 4.350 0.000 0.000 0.194 6 E C 0.042 176.706 176.600 0.106 0.000 0.997 6 E CA -0.071 56.395 56.400 0.110 0.000 0.845 6 E CB 0.044 29.795 29.700 0.084 0.000 0.782 6 E HN 0.284 nan 8.360 nan 0.000 0.491 7 F N 0.740 120.733 119.950 0.071 0.000 2.496 7 F HA 0.103 4.630 4.527 0.000 0.000 0.344 7 F C 0.875 176.703 175.800 0.047 0.000 1.155 7 F CA -0.042 58.002 58.000 0.073 0.000 1.302 7 F CB 0.456 39.481 39.000 0.042 0.000 1.159 7 F HN -0.154 nan 8.300 nan 0.000 0.595 8 I N 3.571 124.268 120.570 0.213 0.000 2.269 8 I HA 0.131 4.301 4.170 0.000 0.000 0.293 8 I C -0.004 176.196 176.117 0.137 0.000 1.106 8 I CA -0.397 60.978 61.300 0.124 0.000 1.248 8 I CB 0.051 38.092 38.000 0.069 0.000 1.444 8 I HN 0.426 nan 8.210 nan 0.000 0.497 9 K N 4.567 125.033 120.400 0.111 0.000 2.270 9 K HA 0.188 4.508 4.320 0.000 0.000 0.276 9 K C -0.028 176.602 176.600 0.051 0.000 1.023 9 K CA -0.402 55.931 56.287 0.076 0.000 0.955 9 K CB 0.776 33.310 32.500 0.056 0.000 0.975 9 K HN 0.421 nan 8.250 nan 0.000 0.471 10 N N 3.588 122.312 118.700 0.040 0.000 2.392 10 N HA 0.183 4.923 4.740 0.000 0.000 0.283 10 N C -1.863 173.659 175.510 0.019 0.000 1.003 10 N CA -2.160 50.907 53.050 0.029 0.000 0.892 10 N CB 1.507 40.011 38.487 0.029 0.000 1.193 10 N HN 0.279 nan 8.380 nan 0.000 0.487 11 P HA -0.197 nan 4.420 nan 0.000 0.213 11 P C 1.064 178.369 177.300 0.009 0.000 1.170 11 P CA 1.711 64.817 63.100 0.011 0.000 0.902 11 P CB 0.054 31.760 31.700 0.010 0.000 0.789 12 S N -1.285 114.421 115.700 0.009 0.000 2.547 12 S HA 0.034 4.504 4.470 0.000 0.000 0.235 12 S C 0.805 175.410 174.600 0.007 0.000 0.980 12 S CA -0.018 58.187 58.200 0.008 0.000 0.941 12 S CB -0.881 62.325 63.200 0.009 0.000 0.763 12 S HN -0.031 nan 8.310 nan 0.000 0.532 13 V N 4.223 124.142 119.914 0.009 0.000 2.448 13 V HA 0.488 4.608 4.120 0.000 0.000 0.295 13 V C -2.056 174.039 176.094 0.000 0.000 1.025 13 V CA -2.159 60.145 62.300 0.007 0.000 0.859 13 V CB 1.755 33.586 31.823 0.014 0.000 0.988 13 V HN 0.287 nan 8.190 nan 0.000 0.431 14 P HA 0.479 nan 4.420 nan 0.000 0.274 14 P C 0.241 177.521 177.300 -0.033 0.000 1.256 14 P CA 0.699 63.789 63.100 -0.017 0.000 0.795 14 P CB 1.124 32.813 31.700 -0.017 0.000 1.038 15 G N 0.096 108.866 108.800 -0.050 0.000 2.610 15 G HA2 -0.065 3.895 3.960 0.000 0.000 0.304 15 G HA3 -0.065 3.895 3.960 0.000 0.000 0.304 15 G C -3.038 171.803 174.900 -0.098 0.000 1.309 15 G CA -0.560 44.485 45.100 -0.091 0.000 0.906 15 G HN 0.664 nan 8.290 nan 0.000 0.521 16 P HA 0.374 nan 4.420 nan 0.000 0.276 16 P C 0.183 177.327 177.300 -0.259 0.000 1.244 16 P CA 0.082 62.975 63.100 -0.345 0.000 0.801 16 P CB 0.605 31.843 31.700 -0.770 0.000 1.006 17 T N 1.367 115.772 114.554 -0.249 0.000 2.902 17 T HA 0.265 4.615 4.350 0.000 0.000 0.301 17 T C 0.914 175.520 174.700 -0.157 0.000 1.012 17 T CA 0.155 62.158 62.100 -0.162 0.000 1.151 17 T CB 0.016 68.805 68.868 -0.131 0.000 0.946 17 T HN 0.564 nan 8.240 nan 0.000 0.542 21 V N 1.499 121.387 119.914 -0.044 0.000 2.307 21 V HA -0.165 3.955 4.120 0.000 0.000 0.245 21 V C 2.151 178.210 176.094 -0.058 0.000 1.045 21 V CA 2.166 64.436 62.300 -0.051 0.000 1.024 21 V CB -0.405 31.388 31.823 -0.050 0.000 0.651 21 V HN 0.153 nan 8.190 nan 0.000 0.449 22 R N -0.739 119.726 120.500 -0.059 0.000 2.105 22 R HA -0.232 4.108 4.340 0.000 0.000 0.239 22 R C 2.444 178.716 176.300 -0.047 0.000 1.135 22 R CA 1.840 57.907 56.100 -0.057 0.000 0.967 22 R CB -0.897 29.368 30.300 -0.059 0.000 0.861 22 R HN 0.629 nan 8.270 nan 0.000 0.442 23 C N 0.601 119.876 119.300 -0.042 0.000 2.432 23 C HA -0.074 4.386 4.460 0.000 0.000 0.277 23 C C 2.468 177.426 174.990 -0.052 0.000 1.249 23 C CA 0.632 59.627 59.018 -0.038 0.000 1.725 23 C CB -0.957 26.764 27.740 -0.031 0.000 2.028 23 C HN 0.485 nan 8.230 nan 0.000 0.477 24 L N 0.829 122.014 121.223 -0.063 0.000 2.275 24 L HA 0.259 4.599 4.340 0.000 0.000 0.215 24 L C 1.203 178.003 176.870 -0.117 0.000 1.119 24 L CA 1.279 56.066 54.840 -0.089 0.000 0.790 24 L CB -0.802 41.203 42.059 -0.091 0.000 0.919 24 L HN 0.362 nan 8.230 nan 0.000 0.443 28 L N 2.111 123.253 121.223 -0.135 0.000 2.217 28 L HA 0.164 4.504 4.340 0.000 0.000 0.211 28 L C 2.766 179.583 176.870 -0.089 0.000 1.107 28 L CA 1.628 56.361 54.840 -0.177 0.000 0.783 28 L CB -0.384 41.446 42.059 -0.382 0.000 0.919 28 L HN 0.558 nan 8.230 nan 0.000 0.442 29 A N -0.521 122.258 122.820 -0.068 0.000 2.016 29 A HA -0.109 4.211 4.320 0.000 0.000 0.217 29 A C 0.929 178.504 177.584 -0.015 0.000 1.162 29 A CA 0.294 52.311 52.037 -0.032 0.000 0.662 29 A CB -0.183 18.799 19.000 -0.029 0.000 0.812 29 A HN 0.519 nan 8.150 nan 0.000 0.450 30 E N -1.047 119.141 120.200 -0.020 0.000 2.230 30 E HA -0.150 4.200 4.350 0.000 0.000 0.206 30 E C -2.230 174.369 176.600 -0.002 0.000 1.309 30 E CA 0.197 56.591 56.400 -0.009 0.000 0.697 30 E CB -1.980 27.721 29.700 0.001 0.000 1.146 30 E HN 0.478 nan 8.360 nan 0.000 0.363 31 P HA 0.078 nan 4.420 nan 0.000 0.264 31 P C 0.339 177.641 177.300 0.004 0.000 1.183 31 P CA 0.502 63.603 63.100 0.001 0.000 0.763 31 P CB 0.871 32.569 31.700 -0.003 0.000 0.807 32 G N 1.806 110.611 108.800 0.008 0.000 2.498 32 G HA2 0.262 4.222 3.960 0.000 0.000 0.312 32 G HA3 0.262 4.222 3.960 0.000 0.000 0.312 32 G C 0.254 175.160 174.900 0.009 0.000 1.230 32 G CA -0.673 44.433 45.100 0.009 0.000 0.968 32 G HN 0.254 nan 8.290 nan 0.000 0.481 33 K N 0.353 120.758 120.400 0.008 0.000 2.555 33 K HA 0.028 4.348 4.320 0.000 0.000 0.193 33 K C 0.404 177.010 176.600 0.010 0.000 1.032 33 K CA 0.281 56.572 56.287 0.007 0.000 1.004 33 K CB 0.249 32.752 32.500 0.005 0.000 0.804 33 K HN 0.377 nan 8.250 nan 0.000 0.496 34 N N 1.074 119.782 118.700 0.014 0.000 2.241 34 N HA 0.040 4.780 4.740 0.000 0.000 0.238 34 N C -0.724 174.802 175.510 0.026 0.000 1.244 34 N CA 0.019 53.080 53.050 0.018 0.000 0.880 34 N CB 0.968 39.465 38.487 0.017 0.000 1.179 34 N HN 0.096 nan 8.380 nan 0.000 0.513 35 D N 0.734 121.150 120.400 0.027 0.000 2.294 35 D HA 0.265 4.906 4.640 0.000 0.000 0.250 35 D C 0.177 176.508 176.300 0.050 0.000 1.058 35 D CA -0.149 53.872 54.000 0.035 0.000 0.950 35 D CB 2.580 43.398 40.800 0.030 0.000 1.158 35 D HN -0.259 nan 8.370 nan 0.000 0.453 36 V N 0.972 120.927 119.914 0.068 0.000 2.378 36 V HA 0.619 4.739 4.120 0.000 0.000 0.288 36 V C 0.134 176.295 176.094 0.112 0.000 1.016 36 V CA -0.677 61.691 62.300 0.114 0.000 0.840 36 V CB 1.120 33.024 31.823 0.134 0.000 0.994 36 V HN 0.673 nan 8.190 nan 0.000 0.431 37 A N 4.275 127.174 122.820 0.131 0.000 2.330 37 A HA 0.942 5.262 4.320 0.000 0.000 0.329 37 A C -0.904 176.777 177.584 0.161 0.000 1.135 37 A CA -0.746 51.357 52.037 0.109 0.000 0.817 37 A CB 2.132 21.171 19.000 0.064 0.000 1.269 37 A HN 0.928 nan 8.150 nan 0.000 0.469 38 V N 0.740 120.716 119.914 0.104 0.000 2.709 38 V HA 0.636 4.756 4.120 0.000 0.000 0.308 38 V C -1.846 174.285 176.094 0.063 0.000 1.062 38 V CA -0.477 61.889 62.300 0.110 0.000 0.901 38 V CB 2.035 33.897 31.823 0.064 0.000 1.003 38 V HN 0.980 nan 8.190 nan 0.000 0.425 39 D N 4.503 124.942 120.400 0.064 0.000 2.454 39 D HA 0.413 5.053 4.640 0.000 0.000 0.247 39 D C -0.734 175.586 176.300 0.033 0.000 1.129 39 D CA -0.130 53.892 54.000 0.037 0.000 0.877 39 D CB 1.715 42.534 40.800 0.032 0.000 1.082 39 D HN 0.376 nan 8.370 nan 0.000 0.537 40 V N 3.440 123.366 119.914 0.020 0.000 2.455 40 V HA 0.515 4.635 4.120 0.000 0.000 0.273 40 V C 1.336 177.436 176.094 0.010 0.000 1.045 40 V CA 0.353 62.662 62.300 0.016 0.000 0.976 40 V CB 0.822 32.650 31.823 0.008 0.000 0.993 40 V HN 0.892 nan 8.190 nan 0.000 0.475 41 G N 3.888 112.695 108.800 0.013 0.000 2.341 41 G HA2 -0.239 3.721 3.960 0.000 0.000 0.278 41 G HA3 -0.239 3.721 3.960 0.000 0.000 0.278 41 G C 0.717 175.620 174.900 0.005 0.000 1.111 41 G CA 0.100 45.204 45.100 0.008 0.000 0.982 41 G HN 1.375 nan 8.290 nan 0.000 0.502 42 C N -0.718 118.590 119.300 0.013 0.000 2.409 42 C HA 0.389 4.849 4.460 0.000 0.000 0.288 42 C C 2.892 177.885 174.990 0.005 0.000 1.395 42 C CA 0.628 59.653 59.018 0.012 0.000 1.792 42 C CB -1.377 26.380 27.740 0.028 0.000 1.847 42 C HN 2.457 nan 8.230 nan 0.000 0.534 43 G N 1.460 110.262 108.800 0.005 0.000 2.698 43 G HA2 -0.413 3.547 3.960 0.000 0.000 0.337 43 G HA3 -0.413 3.547 3.960 0.000 0.000 0.337 43 G C 0.985 175.891 174.900 0.011 0.000 1.286 43 G CA 1.830 46.930 45.100 -0.000 0.000 1.000 43 G HN 0.548 nan 8.290 nan 0.000 0.547 44 T N 1.377 115.925 114.554 -0.011 0.000 2.849 44 T HA 0.245 4.595 4.350 0.000 0.000 0.270 44 T C 2.208 176.958 174.700 0.084 0.000 1.066 44 T CA 2.705 64.816 62.100 0.019 0.000 1.130 44 T CB -0.592 68.239 68.868 -0.061 0.000 0.864 44 T HN 2.459 nan 8.240 nan 0.000 0.481 45 G N -0.073 108.748 108.800 0.034 0.000 2.138 45 G HA2 -0.138 3.822 3.960 0.000 0.000 0.193 45 G HA3 -0.138 3.822 3.960 0.000 0.000 0.193 45 G C 0.946 175.931 174.900 0.142 0.000 0.998 45 G CA 0.216 45.381 45.100 0.108 0.000 0.668 45 G HN 0.654 nan 8.290 nan 0.000 0.516 46 G N 0.188 108.902 108.800 -0.144 0.000 2.459 46 G HA2 -0.054 3.906 3.960 0.000 0.000 0.217 46 G HA3 -0.054 3.906 3.960 0.000 0.000 0.217 46 G C 1.792 176.679 174.900 -0.020 0.000 1.183 46 G CA 2.113 47.030 45.100 -0.305 0.000 0.776 46 G HN 0.958 nan 8.290 nan 0.000 0.552 47 V N 0.944 120.831 119.914 -0.046 0.000 2.427 47 V HA -0.150 3.970 4.120 0.000 0.000 0.248 47 V C 3.162 179.267 176.094 0.020 0.000 1.051 47 V CA 2.270 64.561 62.300 -0.015 0.000 1.048 47 V CB -0.696 31.110 31.823 -0.028 0.000 0.666 47 V HN 0.409 nan 8.190 nan 0.000 0.456 48 T N 0.242 114.819 114.554 0.038 0.000 2.833 48 T HA -0.081 4.269 4.350 0.000 0.000 0.269 48 T C 1.891 176.622 174.700 0.051 0.000 1.054 48 T CA 1.033 63.160 62.100 0.044 0.000 1.135 48 T CB -0.143 68.756 68.868 0.051 0.000 0.869 48 T HN 0.166 nan 8.240 nan 0.000 0.466 49 L N 1.048 122.326 121.223 0.092 0.000 2.027 49 L HA -0.038 4.302 4.340 0.000 0.000 0.206 49 L C 2.734 179.620 176.870 0.026 0.000 1.074 49 L CA 1.614 56.493 54.840 0.065 0.000 0.745 49 L CB -0.950 41.175 42.059 0.110 0.000 0.898 49 L HN 0.239 nan 8.230 nan 0.000 0.433 50 E N 0.399 120.623 120.200 0.040 0.000 2.049 50 E HA -0.222 4.128 4.350 0.000 0.000 0.198 50 E C 2.343 178.945 176.600 0.004 0.000 1.007 50 E CA 1.155 57.563 56.400 0.013 0.000 0.809 50 E CB -0.549 29.158 29.700 0.011 0.000 0.749 50 E HN 0.438 nan 8.360 nan 0.000 0.450 51 L N 0.607 121.834 121.223 0.007 0.000 2.046 51 L HA -0.171 4.169 4.340 0.000 0.000 0.208 51 L C 2.599 179.469 176.870 0.000 0.000 1.077 51 L CA 1.190 56.032 54.840 0.004 0.000 0.747 51 L CB -0.695 41.370 42.059 0.010 0.000 0.896 51 L HN 0.062 nan 8.230 nan 0.000 0.432 52 A N 0.579 123.398 122.820 -0.001 0.000 1.927 52 A HA -0.216 4.104 4.320 0.000 0.000 0.220 52 A C 2.220 179.798 177.584 -0.010 0.000 1.185 52 A CA 2.045 54.076 52.037 -0.009 0.000 0.639 52 A CB -1.334 17.662 19.000 -0.006 0.000 0.820 52 A HN 0.477 nan 8.150 nan 0.000 0.451 53 G N -2.078 106.717 108.800 -0.009 0.000 3.026 53 G HA2 0.205 4.165 3.960 0.000 0.000 0.208 53 G HA3 0.205 4.165 3.960 0.000 0.000 0.208 53 G C 1.338 176.234 174.900 -0.007 0.000 1.169 53 G CA 0.484 45.578 45.100 -0.010 0.000 0.788 53 G HN 0.584 nan 8.290 nan 0.000 0.533 54 R N -1.097 119.400 120.500 -0.005 0.000 2.562 54 R HA 0.189 4.529 4.340 0.000 0.000 0.191 54 R C 0.998 177.298 176.300 0.000 0.000 0.835 54 R CA 0.300 56.398 56.100 -0.003 0.000 1.036 54 R CB 0.182 30.480 30.300 -0.003 0.000 1.437 54 R HN 0.275 nan 8.270 nan 0.000 0.654 55 V N -0.357 119.558 119.914 0.002 0.000 3.556 55 V HA 0.324 4.444 4.120 0.000 0.000 0.292 55 V C 1.261 177.357 176.094 0.004 0.000 1.030 55 V CA -0.484 61.820 62.300 0.007 0.000 1.009 55 V CB 1.494 33.327 31.823 0.015 0.000 1.242 55 V HN 0.118 nan 8.190 nan 0.000 0.431 56 R N -0.024 120.483 120.500 0.011 0.000 2.052 56 R HA 0.248 4.588 4.340 0.000 0.000 0.224 56 R C 1.049 177.343 176.300 -0.010 0.000 1.149 56 R CA 0.591 56.694 56.100 0.006 0.000 0.962 56 R CB 0.121 30.432 30.300 0.019 0.000 0.856 56 R HN 0.785 nan 8.270 nan 0.000 0.433 57 R N -0.354 120.145 120.500 -0.001 0.000 2.686 57 R HA 0.421 4.761 4.340 0.000 0.000 0.283 57 R C -1.886 174.378 176.300 -0.059 0.000 0.978 57 R CA -0.610 55.449 56.100 -0.068 0.000 0.897 57 R CB 2.436 32.697 30.300 -0.065 0.000 1.192 57 R HN 0.036 nan 8.270 nan 0.000 0.457 58 V N 4.368 124.182 119.914 -0.168 0.000 2.531 58 V HA 0.446 4.566 4.120 0.000 0.000 0.301 58 V C -1.225 174.750 176.094 -0.199 0.000 1.034 58 V CA -0.821 61.431 62.300 -0.080 0.000 0.865 58 V CB 1.533 33.332 31.823 -0.039 0.000 0.995 58 V HN 0.653 nan 8.190 nan 0.000 0.424 59 Y N 2.824 123.130 120.300 0.009 0.000 2.369 59 Y HA 0.700 5.250 4.550 0.000 0.000 0.337 59 Y C 0.592 176.497 175.900 0.010 0.000 0.961 59 Y CA -0.462 57.644 58.100 0.010 0.000 1.186 59 Y CB 1.639 40.104 38.460 0.009 0.000 1.139 59 Y HN 0.747 nan 8.280 nan 0.000 0.494 60 A N 5.617 128.500 122.820 0.105 0.000 2.274 60 A HA 0.792 5.112 4.320 0.000 0.000 0.309 60 A C -0.501 177.127 177.584 0.073 0.000 1.226 60 A CA -0.464 51.616 52.037 0.071 0.000 0.853 60 A CB 0.165 19.189 19.000 0.040 0.000 1.146 60 A HN 0.774 nan 8.150 nan 0.000 0.518 61 I N 1.497 122.103 120.570 0.060 0.000 2.785 61 I HA 0.554 4.724 4.170 0.000 0.000 0.302 61 I C -0.969 175.168 176.117 0.033 0.000 1.069 61 I CA -0.637 60.692 61.300 0.048 0.000 1.045 61 I CB 2.442 40.469 38.000 0.045 0.000 1.236 61 I HN 0.584 nan 8.210 nan 0.000 0.429 62 D N 2.668 123.085 120.400 0.028 0.000 2.746 62 D HA 0.160 4.801 4.640 0.000 0.000 0.211 62 D C 0.098 176.409 176.300 0.019 0.000 1.242 62 D CA -0.488 53.525 54.000 0.021 0.000 0.790 62 D CB 1.691 42.504 40.800 0.021 0.000 1.744 62 D HN 0.537 nan 8.370 nan 0.000 0.520 63 R N 1.294 121.803 120.500 0.015 0.000 2.148 63 R HA -0.035 4.306 4.340 0.000 0.000 0.227 63 R C 1.002 177.310 176.300 0.013 0.000 1.103 63 R CA 0.318 56.426 56.100 0.014 0.000 0.983 63 R CB -0.121 30.185 30.300 0.011 0.000 0.874 63 R HN 0.118 nan 8.270 nan 0.000 0.451 64 N N 1.711 120.419 118.700 0.013 0.000 2.430 64 N HA 0.065 4.805 4.740 0.000 0.000 0.265 64 N C -2.020 173.499 175.510 0.015 0.000 1.100 64 N CA -2.368 50.690 53.050 0.013 0.000 0.961 64 N CB 1.454 39.948 38.487 0.012 0.000 1.075 64 N HN -0.204 nan 8.380 nan 0.000 0.478 65 P HA -0.067 nan 4.420 nan 0.000 0.222 65 P C 0.721 178.031 177.300 0.017 0.000 1.147 65 P CA 0.894 64.003 63.100 0.015 0.000 0.790 65 P CB 0.472 32.180 31.700 0.013 0.000 0.780 66 E N -0.222 119.987 120.200 0.016 0.000 2.072 66 E HA -0.110 4.240 4.350 0.000 0.000 0.191 66 E C 2.097 178.710 176.600 0.022 0.000 0.985 66 E CA 1.374 57.785 56.400 0.018 0.000 0.801 66 E CB -0.983 28.726 29.700 0.016 0.000 0.750 66 E HN 0.156 nan 8.360 nan 0.000 0.452 67 A N 1.718 124.551 122.820 0.022 0.000 1.902 67 A HA -0.167 4.153 4.320 0.000 0.000 0.217 67 A C 2.194 179.797 177.584 0.031 0.000 1.181 67 A CA 1.159 53.211 52.037 0.026 0.000 0.623 67 A CB -0.484 18.528 19.000 0.020 0.000 0.818 67 A HN 0.132 nan 8.150 nan 0.000 0.443 68 I N 0.295 120.882 120.570 0.027 0.000 2.208 68 I HA -0.180 3.990 4.170 0.000 0.000 0.245 68 I C 2.587 178.721 176.117 0.029 0.000 1.097 68 I CA 1.733 63.050 61.300 0.029 0.000 1.363 68 I CB -1.637 36.378 38.000 0.024 0.000 1.051 68 I HN 0.229 nan 8.210 nan 0.000 0.413 69 S N 0.577 116.293 115.700 0.027 0.000 2.348 69 S HA -0.155 4.315 4.470 0.000 0.000 0.221 69 S C 2.057 176.677 174.600 0.034 0.000 1.033 69 S CA 1.997 60.212 58.200 0.025 0.000 1.010 69 S CB -0.435 62.777 63.200 0.021 0.000 0.891 69 S HN 0.487 nan 8.310 nan 0.000 0.442 70 T N 1.929 116.507 114.554 0.041 0.000 2.720 70 T HA -0.111 4.239 4.350 0.000 0.000 0.268 70 T C 2.010 176.758 174.700 0.081 0.000 1.037 70 T CA 1.811 63.946 62.100 0.059 0.000 1.144 70 T CB -0.738 68.167 68.868 0.061 0.000 0.864 70 T HN 0.420 nan 8.240 nan 0.000 0.444 71 T N 1.284 115.882 114.554 0.074 0.000 2.821 71 T HA -0.019 4.331 4.350 0.000 0.000 0.267 71 T C 1.079 175.821 174.700 0.071 0.000 1.046 71 T CA 0.939 63.093 62.100 0.089 0.000 1.139 71 T CB -0.186 68.724 68.868 0.070 0.000 0.871 71 T HN 0.580 nan 8.240 nan 0.000 0.454 75 L N 2.241 123.502 121.223 0.063 0.000 2.083 75 L HA -0.058 4.282 4.340 0.000 0.000 0.209 75 L C 2.193 179.081 176.870 0.030 0.000 1.083 75 L CA 1.507 56.381 54.840 0.058 0.000 0.752 75 L CB -0.175 41.906 42.059 0.037 0.000 0.899 75 L HN 0.157 nan 8.230 nan 0.000 0.433 76 Q N -0.685 119.111 119.800 -0.007 0.000 2.297 76 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 76 Q C 1.835 177.776 176.000 -0.098 0.000 0.962 76 Q CA 0.530 56.310 55.803 -0.038 0.000 0.879 76 Q CB 0.068 28.785 28.738 -0.036 0.000 0.947 76 Q HN 0.332 nan 8.270 nan 0.000 0.462 77 R N 0.044 120.441 120.500 -0.171 0.000 2.339 77 R HA -0.006 4.334 4.340 0.000 0.000 0.199 77 R C 0.575 176.470 176.300 -0.674 0.000 1.018 77 R CA 0.741 56.608 56.100 -0.389 0.000 1.036 77 R CB 0.074 30.095 30.300 -0.466 0.000 0.899 77 R HN 0.434 nan 8.270 nan 0.000 0.473 78 H N -1.807 117.204 119.070 -0.098 0.000 3.230 78 H HA 0.178 4.734 4.556 0.000 0.000 0.259 78 H C 0.905 176.197 175.328 -0.061 0.000 1.195 78 H CA 0.390 56.383 56.048 -0.090 0.000 1.112 78 H CB 1.081 30.770 29.762 -0.122 0.000 1.638 78 H HN 0.283 nan 8.280 nan 0.000 0.624 79 G N 1.917 110.718 108.800 0.002 0.000 2.180 79 G HA2 -0.305 3.655 3.960 0.000 0.000 0.263 79 G HA3 -0.305 3.655 3.960 0.000 0.000 0.263 79 G C 0.417 175.323 174.900 0.010 0.000 0.989 79 G CA 0.853 45.952 45.100 -0.002 0.000 0.692 79 G HN 0.265 nan 8.290 nan 0.000 0.526 80 L N -1.754 119.486 121.223 0.028 0.000 2.657 80 L HA 0.704 5.044 4.340 0.000 0.000 0.240 80 L C 1.984 178.857 176.870 0.005 0.000 1.151 80 L CA -0.051 54.798 54.840 0.016 0.000 0.831 80 L CB 0.555 42.627 42.059 0.022 0.000 1.539 80 L HN 0.883 nan 8.230 nan 0.000 0.511 81 G N -0.592 108.204 108.800 -0.006 0.000 2.194 81 G HA2 -0.272 3.688 3.960 0.000 0.000 0.236 81 G HA3 -0.272 3.688 3.960 0.000 0.000 0.236 81 G C 0.485 175.368 174.900 -0.028 0.000 0.987 81 G CA 0.491 45.581 45.100 -0.015 0.000 0.635 81 G HN 0.730 nan 8.290 nan 0.000 0.520 82 D N 0.768 121.154 120.400 -0.025 0.000 2.310 82 D HA 0.027 4.667 4.640 0.000 0.000 0.212 82 D C 1.780 178.054 176.300 -0.043 0.000 0.965 82 D CA 1.382 55.365 54.000 -0.029 0.000 0.879 82 D CB 0.069 40.857 40.800 -0.021 0.000 0.921 82 D HN 0.591 nan 8.370 nan 0.000 0.510 83 N N -0.083 118.586 118.700 -0.052 0.000 2.416 83 N HA 0.046 4.786 4.740 0.000 0.000 0.267 83 N C -1.151 174.289 175.510 -0.117 0.000 1.294 83 N CA -0.119 52.886 53.050 -0.076 0.000 0.891 83 N CB 0.354 38.807 38.487 -0.055 0.000 1.238 83 N HN -0.137 nan 8.380 nan 0.000 0.508 84 V N 0.538 120.384 119.914 -0.114 0.000 2.531 84 V HA 0.429 4.549 4.120 0.000 0.000 0.301 84 V C -0.292 175.707 176.094 -0.158 0.000 1.034 84 V CA -0.480 61.735 62.300 -0.141 0.000 0.865 84 V CB 1.866 33.647 31.823 -0.070 0.000 0.995 84 V HN 0.170 nan 8.190 nan 0.000 0.424 85 T N 6.713 121.115 114.554 -0.255 0.000 2.929 85 T HA 0.561 4.911 4.350 0.000 0.000 0.331 85 T C -0.004 174.664 174.700 -0.054 0.000 1.120 85 T CA -0.219 61.771 62.100 -0.183 0.000 0.973 85 T CB 0.179 68.853 68.868 -0.324 0.000 1.036 85 T HN 0.279 nan 8.240 nan 0.000 0.502 89 G N 2.571 111.384 108.800 0.021 0.000 2.327 89 G HA2 0.159 4.119 3.960 0.000 0.000 0.291 89 G HA3 0.159 4.119 3.960 0.000 0.000 0.291 89 G C -1.451 173.458 174.900 0.016 0.000 1.290 89 G CA -0.628 44.483 45.100 0.018 0.000 0.857 89 G HN 0.310 nan 8.290 nan 0.000 0.520 90 D N 0.246 120.654 120.400 0.013 0.000 2.389 90 D HA 0.580 5.220 4.640 0.000 0.000 0.247 90 D C 1.478 177.784 176.300 0.011 0.000 1.128 90 D CA 0.830 54.837 54.000 0.011 0.000 0.884 90 D CB 1.523 42.328 40.800 0.009 0.000 1.194 90 D HN 0.734 nan 8.370 nan 0.000 0.441 91 A N 5.366 128.192 122.820 0.010 0.000 1.842 91 A HA -0.123 4.197 4.320 0.000 0.000 0.217 91 A C -0.546 177.041 177.584 0.005 0.000 1.206 91 A CA 1.582 53.624 52.037 0.009 0.000 0.630 91 A CB -1.742 17.263 19.000 0.008 0.000 0.839 91 A HN 0.638 nan 8.150 nan 0.000 0.447 92 P HA -0.197 nan 4.420 nan 0.000 0.215 92 P C 1.223 178.522 177.300 -0.002 0.000 1.163 92 P CA 1.870 64.970 63.100 0.001 0.000 0.894 92 P CB -0.137 31.564 31.700 0.002 0.000 0.791 93 E N -0.864 119.336 120.200 0.001 0.000 2.077 93 E HA -0.158 4.192 4.350 0.000 0.000 0.193 93 E C 2.121 178.720 176.600 -0.002 0.000 0.989 93 E CA 1.193 57.593 56.400 0.000 0.000 0.800 93 E CB -0.560 29.142 29.700 0.004 0.000 0.746 93 E HN 0.141 nan 8.360 nan 0.000 0.452 94 A N 0.785 123.607 122.820 0.003 0.000 1.933 94 A HA -0.158 4.162 4.320 0.000 0.000 0.218 94 A C 2.127 179.702 177.584 -0.014 0.000 1.175 94 A CA 1.007 53.047 52.037 0.006 0.000 0.628 94 A CB -0.535 18.477 19.000 0.020 0.000 0.814 94 A HN 0.122 nan 8.150 nan 0.000 0.444 95 L N -0.874 120.338 121.223 -0.019 0.000 1.994 95 L HA -0.254 4.086 4.340 0.000 0.000 0.208 95 L C 2.707 179.545 176.870 -0.053 0.000 1.071 95 L CA 1.480 56.296 54.840 -0.040 0.000 0.745 95 L CB -0.904 41.140 42.059 -0.025 0.000 0.892 95 L HN 0.450 nan 8.230 nan 0.000 0.431 96 C N 0.443 119.723 119.300 -0.033 0.000 2.396 96 C HA -0.214 4.246 4.460 0.000 0.000 0.279 96 C C 2.162 177.126 174.990 -0.044 0.000 1.229 96 C CA 1.439 60.438 59.018 -0.033 0.000 1.801 96 C CB -1.297 26.432 27.740 -0.019 0.000 2.050 96 C HN 0.497 nan 8.230 nan 0.000 0.491 97 K N -0.043 120.329 120.400 -0.046 0.000 2.684 97 K HA 0.426 4.746 4.320 0.000 0.000 0.215 97 K C -0.188 176.353 176.600 -0.099 0.000 1.073 97 K CA 0.182 56.439 56.287 -0.049 0.000 1.197 97 K CB -0.062 32.426 32.500 -0.021 0.000 0.955 97 K HN 0.417 nan 8.250 nan 0.000 0.473 98 I N 1.663 122.137 120.570 -0.160 0.000 2.569 98 I HA 0.335 4.505 4.170 0.000 0.000 0.296 98 I C -2.324 173.620 176.117 -0.288 0.000 1.028 98 I CA -3.095 58.002 61.300 -0.339 0.000 1.082 98 I CB 2.169 39.919 38.000 -0.417 0.000 1.264 98 I HN -0.004 nan 8.210 nan 0.000 0.429 99 P HA 0.008 nan 4.420 nan 0.000 0.271 99 P C -1.123 176.091 177.300 -0.142 0.000 1.238 99 P CA -0.219 62.775 63.100 -0.176 0.000 0.794 99 P CB 0.374 32.003 31.700 -0.119 0.000 0.959 100 D N 0.637 120.998 120.400 -0.065 0.000 2.414 100 D HA 0.116 4.756 4.640 0.000 0.000 0.242 100 D C 0.238 176.526 176.300 -0.021 0.000 1.129 100 D CA 0.406 54.384 54.000 -0.036 0.000 0.885 100 D CB 0.186 40.980 40.800 -0.011 0.000 1.198 100 D HN 0.168 nan 8.370 nan 0.000 0.437 101 I N -1.547 119.018 120.570 -0.009 0.000 2.750 101 I HA 0.371 4.541 4.170 0.000 0.000 0.308 101 I C 0.226 176.361 176.117 0.029 0.000 1.016 101 I CA -0.599 60.711 61.300 0.016 0.000 1.098 101 I CB 1.847 39.856 38.000 0.016 0.000 1.279 101 I HN 0.209 nan 8.210 nan 0.000 0.454 102 D N 2.694 123.116 120.400 0.037 0.000 2.379 102 D HA 0.327 4.967 4.640 0.000 0.000 0.218 102 D C 0.316 176.634 176.300 0.030 0.000 1.006 102 D CA 1.146 55.167 54.000 0.036 0.000 0.893 102 D CB 1.263 42.084 40.800 0.035 0.000 1.019 102 D HN 0.446 nan 8.370 nan 0.000 0.503 103 I N 0.995 121.582 120.570 0.030 0.000 2.466 103 I HA 0.415 4.585 4.170 0.000 0.000 0.289 103 I C -0.782 175.345 176.117 0.017 0.000 1.026 103 I CA -0.735 60.577 61.300 0.019 0.000 1.078 103 I CB 2.278 40.289 38.000 0.019 0.000 1.249 103 I HN -0.215 nan 8.210 nan 0.000 0.429 104 A N 6.504 129.323 122.820 -0.000 0.000 2.332 104 A HA 0.797 5.117 4.320 0.000 0.000 0.300 104 A C -0.932 176.643 177.584 -0.015 0.000 1.153 104 A CA -0.498 51.535 52.037 -0.005 0.000 0.764 104 A CB 1.240 20.229 19.000 -0.018 0.000 1.174 104 A HN 0.419 nan 8.150 nan 0.000 0.467 105 V N 2.693 122.604 119.914 -0.005 0.000 2.513 105 V HA 0.610 4.730 4.120 0.000 0.000 0.299 105 V C -0.371 175.717 176.094 -0.009 0.000 1.035 105 V CA -0.519 61.774 62.300 -0.011 0.000 0.889 105 V CB 1.740 33.558 31.823 -0.009 0.000 0.988 105 V HN 0.653 nan 8.190 nan 0.000 0.440 106 V N 3.423 123.328 119.914 -0.015 0.000 2.531 106 V HA 0.749 4.869 4.120 0.000 0.000 0.301 106 V C 0.599 176.686 176.094 -0.012 0.000 1.034 106 V CA 0.204 62.497 62.300 -0.012 0.000 0.865 106 V CB 1.209 33.022 31.823 -0.017 0.000 0.995 106 V HN 0.954 nan 8.190 nan 0.000 0.424 107 G N 3.030 111.825 108.800 -0.010 0.000 3.223 107 G HA2 0.469 4.429 3.960 0.000 0.000 0.198 107 G HA3 0.469 4.429 3.960 0.000 0.000 0.198 107 G C 0.672 175.568 174.900 -0.007 0.000 1.980 107 G CA 0.058 45.151 45.100 -0.012 0.000 0.828 107 G HN 1.042 nan 8.290 nan 0.000 0.680 108 G N 0.649 109.445 108.800 -0.006 0.000 2.307 108 G HA2 0.353 4.313 3.960 0.000 0.000 0.271 108 G HA3 0.353 4.313 3.960 0.000 0.000 0.271 108 G C 1.020 175.921 174.900 0.001 0.000 1.191 108 G CA 0.613 45.712 45.100 -0.003 0.000 1.024 108 G HN 0.346 nan 8.290 nan 0.000 0.441 109 S N 2.291 117.992 115.700 0.002 0.000 2.392 109 S HA -0.023 4.447 4.470 0.000 0.000 0.225 109 S C 2.234 176.837 174.600 0.005 0.000 1.041 109 S CA 1.798 60.000 58.200 0.004 0.000 1.100 109 S CB -0.425 62.779 63.200 0.007 0.000 1.029 109 S HN 1.985 nan 8.310 nan 0.000 0.424 110 G N -0.561 108.243 108.800 0.007 0.000 2.138 110 G HA2 0.149 4.109 3.960 0.000 0.000 0.193 110 G HA3 0.149 4.109 3.960 0.000 0.000 0.193 110 G C 0.945 175.850 174.900 0.009 0.000 0.998 110 G CA 0.416 45.521 45.100 0.007 0.000 0.668 110 G HN 1.549 nan 8.290 nan 0.000 0.516 111 G N -0.573 108.234 108.800 0.010 0.000 2.184 111 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 111 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 111 G C 0.450 175.357 174.900 0.011 0.000 0.975 111 G CA 1.211 46.318 45.100 0.012 0.000 0.642 111 G HN 1.091 nan 8.290 nan 0.000 0.536 112 E N -0.525 119.681 120.200 0.009 0.000 2.569 112 E HA 0.371 4.721 4.350 0.000 0.000 0.205 112 E C 1.935 178.538 176.600 0.006 0.000 1.006 112 E CA -0.350 56.054 56.400 0.008 0.000 0.985 112 E CB 0.429 30.133 29.700 0.007 0.000 1.060 112 E HN 0.315 nan 8.360 nan 0.000 0.460 113 L N 1.745 122.971 121.223 0.006 0.000 1.971 113 L HA -0.282 4.058 4.340 0.000 0.000 0.215 113 L C 2.421 179.290 176.870 -0.000 0.000 1.072 113 L CA 2.095 56.936 54.840 0.002 0.000 0.758 113 L CB -0.446 41.615 42.059 0.002 0.000 0.889 113 L HN 0.192 nan 8.230 nan 0.000 0.433 114 Q N -0.508 119.293 119.800 0.002 0.000 2.197 114 Q HA -0.293 4.047 4.340 0.000 0.000 0.207 114 Q C 2.066 178.069 176.000 0.006 0.000 0.984 114 Q CA 2.247 58.051 55.803 0.002 0.000 0.869 114 Q CB -0.105 28.637 28.738 0.006 0.000 0.906 114 Q HN 0.736 nan 8.270 nan 0.000 0.426 115 E N 0.244 120.448 120.200 0.006 0.000 2.112 115 E HA -0.034 4.316 4.350 0.000 0.000 0.190 115 E C 1.966 178.570 176.600 0.006 0.000 0.979 115 E CA 0.826 57.230 56.400 0.007 0.000 0.814 115 E CB -0.288 29.416 29.700 0.006 0.000 0.762 115 E HN 0.481 nan 8.360 nan 0.000 0.460 116 I N 0.321 120.894 120.570 0.004 0.000 2.163 116 I HA -0.256 3.914 4.170 0.000 0.000 0.240 116 I C 2.248 178.366 176.117 0.002 0.000 1.081 116 I CA 0.982 62.282 61.300 0.001 0.000 1.353 116 I CB -0.249 37.750 38.000 -0.002 0.000 1.054 116 I HN 0.159 nan 8.210 nan 0.000 0.407 117 L N 0.114 121.337 121.223 0.000 0.000 2.042 117 L HA -0.242 4.098 4.340 0.000 0.000 0.210 117 L C 2.739 179.630 176.870 0.034 0.000 1.076 117 L CA 1.377 56.218 54.840 0.003 0.000 0.749 117 L CB -0.680 41.376 42.059 -0.005 0.000 0.893 117 L HN 0.216 nan 8.230 nan 0.000 0.432 118 R N 0.823 121.342 120.500 0.032 0.000 2.083 118 R HA -0.173 4.167 4.340 0.000 0.000 0.237 118 R C 2.244 178.565 176.300 0.035 0.000 1.137 118 R CA 1.664 57.787 56.100 0.038 0.000 0.951 118 R CB -0.264 30.049 30.300 0.022 0.000 0.851 118 R HN 0.295 nan 8.270 nan 0.000 0.434 119 I N 0.129 120.712 120.570 0.020 0.000 2.394 119 I HA -0.223 3.947 4.170 0.000 0.000 0.251 119 I C 2.010 178.138 176.117 0.018 0.000 1.136 119 I CA 0.965 62.273 61.300 0.013 0.000 1.425 119 I CB -0.147 37.854 38.000 0.002 0.000 1.079 119 I HN 0.234 nan 8.210 nan 0.000 0.425 120 I N 0.911 121.496 120.570 0.025 0.000 2.353 120 I HA -0.265 3.905 4.170 0.000 0.000 0.248 120 I C 2.620 178.783 176.117 0.077 0.000 1.119 120 I CA 1.166 62.484 61.300 0.029 0.000 1.417 120 I CB -0.334 37.669 38.000 0.005 0.000 1.078 120 I HN 0.203 nan 8.210 nan 0.000 0.421 121 K N 1.222 121.697 120.400 0.126 0.000 2.097 121 K HA -0.228 4.092 4.320 0.000 0.000 0.206 121 K C 1.274 177.936 176.600 0.103 0.000 1.049 121 K CA 1.996 58.407 56.287 0.207 0.000 0.933 121 K CB -0.004 32.623 32.500 0.213 0.000 0.717 121 K HN 0.224 nan 8.250 nan 0.000 0.442 122 D N 0.224 120.657 120.400 0.055 0.000 2.269 122 D HA -0.060 4.580 4.640 0.000 0.000 0.208 122 D C 1.090 177.401 176.300 0.018 0.000 0.963 122 D CA 0.948 54.963 54.000 0.024 0.000 0.864 122 D CB 0.285 41.091 40.800 0.011 0.000 0.936 122 D HN 0.261 nan 8.370 nan 0.000 0.505 123 K N -0.261 120.152 120.400 0.022 0.000 2.355 123 K HA 0.135 4.455 4.320 0.000 0.000 0.198 123 K C 0.287 176.899 176.600 0.020 0.000 1.039 123 K CA -0.468 55.822 56.287 0.005 0.000 1.075 123 K CB 0.847 33.336 32.500 -0.020 0.000 0.870 123 K HN 0.063 nan 8.250 nan 0.000 0.540 124 L N 3.224 124.478 121.223 0.052 0.000 2.500 124 L HA 0.041 4.381 4.340 0.000 0.000 0.272 124 L C -0.122 176.785 176.870 0.061 0.000 1.149 124 L CA 0.375 55.257 54.840 0.070 0.000 0.897 124 L CB 0.050 42.192 42.059 0.137 0.000 1.178 124 L HN -0.063 nan 8.230 nan 0.000 0.473 125 K N 5.907 126.334 120.400 0.046 0.000 2.276 125 K HA 0.231 4.551 4.320 0.000 0.000 0.259 125 K C -2.193 174.436 176.600 0.049 0.000 1.001 125 K CA -1.431 54.879 56.287 0.038 0.000 0.927 125 K CB -0.053 32.465 32.500 0.031 0.000 0.969 125 K HN 0.484 nan 8.250 nan 0.000 0.490 126 P HA -0.065 nan 4.420 nan 0.000 0.265 126 P C 0.442 177.769 177.300 0.046 0.000 1.193 126 P CA 0.865 63.988 63.100 0.039 0.000 0.765 126 P CB 0.493 32.206 31.700 0.022 0.000 0.823 127 G N 1.760 110.595 108.800 0.058 0.000 2.179 127 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 127 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 127 G C 0.680 175.618 174.900 0.062 0.000 0.977 127 G CA -0.117 45.017 45.100 0.057 0.000 0.641 127 G HN 0.896 nan 8.290 nan 0.000 0.533 128 G N -0.506 108.337 108.800 0.071 0.000 2.636 128 G HA2 0.563 4.523 3.960 0.000 0.000 0.246 128 G HA3 0.563 4.523 3.960 0.000 0.000 0.246 128 G C 0.086 175.020 174.900 0.057 0.000 1.216 128 G CA -0.124 45.013 45.100 0.060 0.000 0.854 128 G HN 0.592 nan 8.290 nan 0.000 0.572 129 R N -1.113 119.404 120.500 0.027 0.000 2.803 129 R HA 0.628 4.968 4.340 0.000 0.000 0.276 129 R C -0.638 175.639 176.300 -0.038 0.000 0.978 129 R CA -0.622 55.482 56.100 0.007 0.000 0.939 129 R CB 2.269 32.585 30.300 0.025 0.000 1.179 129 R HN 0.387 nan 8.270 nan 0.000 0.472 130 I N 3.038 123.555 120.570 -0.089 0.000 2.439 130 I HA 0.356 4.527 4.170 0.000 0.000 0.283 130 I C -1.078 175.006 176.117 -0.056 0.000 1.023 130 I CA -0.680 60.545 61.300 -0.124 0.000 1.100 130 I CB 1.526 39.350 38.000 -0.293 0.000 1.238 130 I HN 0.339 nan 8.210 nan 0.000 0.445 131 I N 7.256 127.812 120.570 -0.023 0.000 2.378 131 I HA 0.408 4.578 4.170 0.000 0.000 0.291 131 I C -0.249 175.863 176.117 -0.007 0.000 0.992 131 I CA -0.639 60.669 61.300 0.014 0.000 1.154 131 I CB 1.886 39.878 38.000 -0.013 0.000 1.315 131 I HN 0.124 nan 8.210 nan 0.000 0.448 132 V N 5.023 124.941 119.914 0.007 0.000 2.448 132 V HA 0.513 4.633 4.120 0.000 0.000 0.295 132 V C -0.147 175.950 176.094 0.006 0.000 1.025 132 V CA -0.586 61.710 62.300 -0.006 0.000 0.859 132 V CB 1.982 33.794 31.823 -0.019 0.000 0.988 132 V HN 0.777 nan 8.190 nan 0.000 0.431 133 T N 3.806 118.357 114.554 -0.004 0.000 2.799 133 T HA 0.750 5.100 4.350 0.000 0.000 0.286 133 T C -0.051 174.649 174.700 -0.001 0.000 0.973 133 T CA -0.378 61.719 62.100 -0.004 0.000 1.035 133 T CB 1.546 70.404 68.868 -0.017 0.000 0.932 133 T HN 0.927 nan 8.240 nan 0.000 0.469 134 A N 3.034 125.857 122.820 0.006 0.000 2.359 134 A HA 0.677 4.998 4.320 0.000 0.000 0.303 134 A C 0.398 177.987 177.584 0.009 0.000 1.066 134 A CA -0.685 51.358 52.037 0.010 0.000 0.730 134 A CB 0.599 19.611 19.000 0.019 0.000 1.211 134 A HN 0.718 nan 8.150 nan 0.000 0.439 135 I N 1.743 122.317 120.570 0.006 0.000 3.526 135 I HA 0.147 4.317 4.170 0.000 0.000 0.294 135 I C 0.625 176.747 176.117 0.009 0.000 1.229 135 I CA 0.775 62.077 61.300 0.004 0.000 1.408 135 I CB -0.778 37.221 38.000 -0.002 0.000 1.127 135 I HN 0.512 nan 8.210 nan 0.000 0.439 136 L N 0.856 122.087 121.223 0.014 0.000 2.395 136 L HA 0.129 4.469 4.340 0.000 0.000 0.269 136 L C 1.455 178.341 176.870 0.028 0.000 1.133 136 L CA -0.248 54.603 54.840 0.018 0.000 0.812 136 L CB 1.521 43.592 42.059 0.020 0.000 1.125 136 L HN 0.042 nan 8.230 nan 0.000 0.452 137 L N 1.841 123.080 121.223 0.026 0.000 2.056 137 L HA -0.160 4.180 4.340 0.000 0.000 0.207 137 L C 2.116 179.022 176.870 0.060 0.000 1.078 137 L CA 1.839 56.700 54.840 0.034 0.000 0.749 137 L CB -0.186 41.883 42.059 0.017 0.000 0.901 137 L HN 0.637 nan 8.230 nan 0.000 0.433 138 E N -0.931 119.303 120.200 0.056 0.000 2.106 138 E HA -0.154 4.196 4.350 0.000 0.000 0.192 138 E C 2.054 178.725 176.600 0.117 0.000 0.984 138 E CA 1.662 58.117 56.400 0.092 0.000 0.806 138 E CB -0.499 29.239 29.700 0.063 0.000 0.750 138 E HN 0.425 nan 8.360 nan 0.000 0.458 139 T N 0.930 115.527 114.554 0.071 0.000 2.803 139 T HA -0.148 4.202 4.350 0.000 0.000 0.269 139 T C 1.469 176.203 174.700 0.056 0.000 1.052 139 T CA 1.251 63.383 62.100 0.054 0.000 1.136 139 T CB -0.132 68.754 68.868 0.031 0.000 0.864 139 T HN 0.133 nan 8.240 nan 0.000 0.467 140 K N -0.017 120.428 120.400 0.075 0.000 2.148 140 K HA -0.006 4.314 4.320 0.000 0.000 0.204 140 K C 1.863 178.520 176.600 0.095 0.000 1.050 140 K CA 0.970 57.300 56.287 0.072 0.000 0.942 140 K CB -0.183 32.363 32.500 0.077 0.000 0.724 140 K HN 0.314 nan 8.250 nan 0.000 0.446 141 F N 2.041 121.990 119.950 -0.002 0.000 2.179 141 F HA -0.069 4.458 4.527 0.000 0.000 0.292 141 F C 2.363 178.162 175.800 -0.002 0.000 1.089 141 F CA 1.228 59.226 58.000 -0.002 0.000 1.295 141 F CB -0.105 38.894 39.000 -0.001 0.000 1.041 141 F HN -0.088 nan 8.300 nan 0.000 0.487 142 E N 1.518 121.707 120.200 -0.017 0.000 2.085 142 E HA -0.042 4.308 4.350 0.000 0.000 0.194 142 E C 1.142 177.662 176.600 -0.134 0.000 0.994 142 E CA 0.980 57.325 56.400 -0.091 0.000 0.801 142 E CB -0.576 29.145 29.700 0.035 0.000 0.743 142 E HN 0.397 nan 8.360 nan 0.000 0.453 146 C N 1.511 120.735 119.300 -0.126 0.000 2.429 146 C HA 0.072 4.532 4.460 0.000 0.000 0.277 146 C C 2.427 177.419 174.990 0.002 0.000 1.262 146 C CA 1.124 60.112 59.018 -0.050 0.000 1.733 146 C CB -1.126 26.591 27.740 -0.038 0.000 2.010 146 C HN 0.517 nan 8.230 nan 0.000 0.483 147 L N 0.177 121.394 121.223 -0.011 0.000 2.093 147 L HA -0.086 4.254 4.340 0.000 0.000 0.208 147 L C 2.918 179.873 176.870 0.140 0.000 1.085 147 L CA 1.568 56.448 54.840 0.067 0.000 0.755 147 L CB -0.753 41.265 42.059 -0.069 0.000 0.904 147 L HN 0.346 nan 8.230 nan 0.000 0.435 148 R N 0.112 120.628 120.500 0.027 0.000 2.115 148 R HA -0.143 4.197 4.340 0.000 0.000 0.226 148 R C 1.340 177.648 176.300 0.013 0.000 1.100 148 R CA 1.413 57.524 56.100 0.018 0.000 0.980 148 R CB -0.014 30.262 30.300 -0.039 0.000 0.875 148 R HN 0.327 nan 8.270 nan 0.000 0.445 149 D N 0.360 120.762 120.400 0.002 0.000 2.347 149 D HA -0.042 4.599 4.640 0.000 0.000 0.215 149 D C 1.116 177.420 176.300 0.006 0.000 0.976 149 D CA 0.678 54.675 54.000 -0.006 0.000 0.884 149 D CB 0.240 41.030 40.800 -0.017 0.000 0.915 149 D HN 0.299 nan 8.370 nan 0.000 0.526 150 L N -0.490 120.763 121.223 0.050 0.000 2.741 150 L HA 0.306 4.646 4.340 0.000 0.000 0.237 150 L C 1.075 177.873 176.870 -0.119 0.000 1.178 150 L CA -0.115 54.743 54.840 0.030 0.000 0.973 150 L CB 0.047 42.204 42.059 0.163 0.000 1.255 150 L HN -0.004 nan 8.230 nan 0.000 0.498 151 G N -0.015 108.723 108.800 -0.103 0.000 2.149 151 G HA2 -0.289 3.671 3.960 0.000 0.000 0.235 151 G HA3 -0.289 3.671 3.960 0.000 0.000 0.235 151 G C -0.143 174.587 174.900 -0.283 0.000 1.018 151 G CA -0.271 44.706 45.100 -0.206 0.000 0.728 151 G HN 0.232 nan 8.290 nan 0.000 0.508 152 F N 0.106 120.031 119.950 -0.042 0.000 2.507 152 F HA 0.494 5.021 4.527 0.000 0.000 0.327 152 F C 0.287 176.051 175.800 -0.060 0.000 1.068 152 F CA -1.035 56.937 58.000 -0.046 0.000 0.965 152 F CB 1.420 40.391 39.000 -0.048 0.000 1.192 152 F HN -0.118 nan 8.300 nan 0.000 0.476 153 D N 2.657 123.152 120.400 0.160 0.000 2.393 153 D HA 0.232 4.872 4.640 0.000 0.000 0.232 153 D C -0.273 176.014 176.300 -0.022 0.000 1.192 153 D CA 0.113 54.136 54.000 0.039 0.000 0.882 153 D CB 1.103 41.914 40.800 0.019 0.000 1.038 153 D HN 0.292 nan 8.370 nan 0.000 0.499 154 V N 1.273 121.152 119.914 -0.059 0.000 2.834 154 V HA 0.489 4.609 4.120 0.000 0.000 0.301 154 V C 0.086 176.033 176.094 -0.245 0.000 1.066 154 V CA -0.534 61.672 62.300 -0.156 0.000 1.052 154 V CB 1.467 33.217 31.823 -0.121 0.000 1.021 154 V HN 0.339 nan 8.190 nan 0.000 0.480 155 N N 2.706 121.145 118.700 -0.436 0.000 2.329 155 N HA 0.643 5.383 4.740 0.000 0.000 0.282 155 N C -1.459 173.812 175.510 -0.398 0.000 1.198 155 N CA -0.410 52.322 53.050 -0.529 0.000 0.790 155 N CB 3.026 40.888 38.487 -1.042 0.000 1.579 155 N HN 0.923 nan 8.380 nan 0.000 0.475 156 I N 0.212 120.712 120.570 -0.116 0.000 2.607 156 I HA 0.346 4.516 4.170 0.000 0.000 0.290 156 I C -1.275 174.923 176.117 0.134 0.000 1.129 156 I CA -0.237 61.093 61.300 0.049 0.000 1.042 156 I CB 1.969 39.977 38.000 0.013 0.000 1.242 156 I HN 0.361 nan 8.210 nan 0.000 0.421 157 T N 5.596 120.261 114.554 0.184 0.000 2.934 157 T HA 0.241 4.591 4.350 0.000 0.000 0.328 157 T C -0.680 174.060 174.700 0.066 0.000 1.068 157 T CA -0.289 61.884 62.100 0.121 0.000 1.018 157 T CB 0.902 69.840 68.868 0.116 0.000 1.009 157 T HN 0.622 nan 8.240 nan 0.000 0.471 158 E N 3.643 123.871 120.200 0.047 0.000 2.259 158 E HA 0.371 4.721 4.350 0.000 0.000 0.281 158 E C -0.840 175.770 176.600 0.018 0.000 1.037 158 E CA -0.415 56.002 56.400 0.030 0.000 0.854 158 E CB 0.462 30.178 29.700 0.027 0.000 1.051 158 E HN 0.502 nan 8.360 nan 0.000 0.409 159 L N 5.112 126.341 121.223 0.009 0.000 2.298 159 L HA 0.419 4.759 4.340 0.000 0.000 0.284 159 L C -0.271 176.598 176.870 -0.001 0.000 1.013 159 L CA -0.717 54.123 54.840 0.000 0.000 0.824 159 L CB 1.291 43.345 42.059 -0.009 0.000 1.221 159 L HN 0.517 nan 8.230 nan 0.000 0.418 160 N N 5.347 124.047 118.700 -0.001 0.000 2.558 160 N HA 0.497 5.237 4.740 0.000 0.000 0.242 160 N C -0.859 174.649 175.510 -0.003 0.000 0.979 160 N CA -0.256 52.793 53.050 -0.001 0.000 0.931 160 N CB 1.956 40.444 38.487 0.001 0.000 1.122 160 N HN 0.455 nan 8.380 nan 0.000 0.508 161 I N 1.253 121.819 120.570 -0.006 0.000 2.412 161 I HA 0.584 4.754 4.170 0.000 0.000 0.296 161 I C 0.111 176.225 176.117 -0.006 0.000 0.987 161 I CA -0.886 60.409 61.300 -0.007 0.000 1.180 161 I CB 1.839 39.833 38.000 -0.011 0.000 1.340 161 I HN 0.278 nan 8.210 nan 0.000 0.455 162 A N 6.322 129.139 122.820 -0.004 0.000 2.374 162 A HA 0.791 5.111 4.320 0.000 0.000 0.305 162 A C -0.651 176.932 177.584 -0.003 0.000 1.053 162 A CA -0.710 51.325 52.037 -0.003 0.000 0.726 162 A CB 1.186 20.185 19.000 -0.002 0.000 1.229 162 A HN 0.771 nan 8.150 nan 0.000 0.431 163 R N 0.913 121.412 120.500 -0.002 0.000 2.732 163 R HA 0.631 4.971 4.340 0.000 0.000 0.278 163 R C 0.300 176.600 176.300 0.000 0.000 0.976 163 R CA -0.592 55.508 56.100 -0.001 0.000 0.963 163 R CB 2.012 32.312 30.300 -0.000 0.000 1.150 163 R HN 0.787 nan 8.270 nan 0.000 0.478 164 G N 1.130 109.930 108.800 0.001 0.000 2.353 164 G HA2 0.258 4.218 3.960 0.000 0.000 0.284 164 G HA3 0.258 4.218 3.960 0.000 0.000 0.284 164 G C -0.682 174.220 174.900 0.003 0.000 1.172 164 G CA -0.444 44.657 45.100 0.002 0.000 0.854 164 G HN 0.385 nan 8.290 nan 0.000 0.485 165 R N 2.387 122.888 120.500 0.003 0.000 2.310 165 R HA 0.547 4.888 4.340 0.000 0.000 0.324 165 R C 0.029 176.331 176.300 0.003 0.000 0.955 165 R CA -0.662 55.440 56.100 0.003 0.000 0.830 165 R CB 1.110 31.412 30.300 0.003 0.000 1.154 165 R HN 0.557 nan 8.270 nan 0.000 0.458 166 A N 6.253 129.075 122.820 0.004 0.000 2.454 166 A HA 0.356 4.676 4.320 0.000 0.000 0.260 166 A C -0.392 177.193 177.584 0.003 0.000 1.106 166 A CA -0.157 51.882 52.037 0.003 0.000 0.780 166 A CB 0.245 19.247 19.000 0.003 0.000 1.044 166 A HN 0.715 nan 8.150 nan 0.000 0.498 167 L N 1.443 122.667 121.223 0.003 0.000 2.279 167 L HA 0.354 4.694 4.340 0.000 0.000 0.262 167 L C 0.475 177.346 176.870 0.002 0.000 1.019 167 L CA -1.040 53.801 54.840 0.002 0.000 0.823 167 L CB 1.329 43.389 42.059 0.002 0.000 1.358 167 L HN 0.649 nan 8.230 nan 0.000 0.432 168 D N 0.383 120.784 120.400 0.002 0.000 2.092 168 D HA -0.167 4.473 4.640 0.000 0.000 0.193 168 D C 1.990 178.291 176.300 0.002 0.000 0.994 168 D CA 1.669 55.670 54.000 0.002 0.000 0.828 168 D CB 0.044 40.845 40.800 0.002 0.000 0.963 168 D HN 0.500 nan 8.370 nan 0.000 0.450 169 R N 0.169 120.670 120.500 0.002 0.000 2.091 169 R HA 0.063 4.403 4.340 0.000 0.000 0.238 169 R C 1.227 177.528 176.300 0.001 0.000 1.136 169 R CA 1.504 57.605 56.100 0.001 0.000 0.959 169 R CB -0.214 30.087 30.300 0.001 0.000 0.856 169 R HN 0.235 nan 8.270 nan 0.000 0.437 170 G N -1.103 107.698 108.800 0.002 0.000 2.392 170 G HA2 0.216 4.176 3.960 0.000 0.000 0.260 170 G HA3 0.216 4.176 3.960 0.000 0.000 0.260 170 G C -1.247 173.654 174.900 0.002 0.000 1.226 170 G CA -0.312 44.789 45.100 0.002 0.000 0.913 170 G HN 0.109 nan 8.290 nan 0.000 0.483 175 S N 5.562 121.261 115.700 -0.002 0.000 2.608 175 S HA 0.812 5.282 4.470 0.000 0.000 0.291 175 S C -0.372 174.225 174.600 -0.005 0.000 1.146 175 S CA -0.962 57.236 58.200 -0.003 0.000 1.043 175 S CB 2.128 65.327 63.200 -0.002 0.000 1.037 175 S HN 0.627 nan 8.310 nan 0.000 0.520 176 R N 1.701 122.197 120.500 -0.007 0.000 2.573 176 R HA 0.434 4.774 4.340 0.000 0.000 0.272 176 R C -0.188 176.107 176.300 -0.008 0.000 1.009 176 R CA -0.791 55.303 56.100 -0.009 0.000 1.059 176 R CB 0.344 30.636 30.300 -0.013 0.000 1.112 176 R HN 0.697 nan 8.270 nan 0.000 0.517 177 N N 1.931 120.626 118.700 -0.008 0.000 2.415 177 N HA 0.152 4.892 4.740 0.000 0.000 0.248 177 N C -2.263 173.243 175.510 -0.005 0.000 1.271 177 N CA -1.192 51.855 53.050 -0.006 0.000 0.913 177 N CB -0.221 38.263 38.487 -0.006 0.000 1.129 177 N HN 0.168 nan 8.380 nan 0.000 0.444 178 P HA -0.007 nan 4.420 nan 0.000 0.264 178 P C -0.778 176.522 177.300 -0.000 0.000 1.183 178 P CA 0.272 63.372 63.100 0.001 0.000 0.763 178 P CB 0.491 32.194 31.700 0.005 0.000 0.807 179 V N 2.958 122.871 119.914 -0.001 0.000 2.447 179 V HA 0.589 4.709 4.120 0.000 0.000 0.292 179 V C 0.159 176.256 176.094 0.005 0.000 1.021 179 V CA -0.766 61.532 62.300 -0.003 0.000 0.850 179 V CB 1.405 33.220 31.823 -0.014 0.000 1.005 179 V HN 0.644 nan 8.190 nan 0.000 0.426 180 A N 5.959 128.787 122.820 0.014 0.000 2.312 180 A HA 0.941 5.261 4.320 0.000 0.000 0.328 180 A C -0.772 176.831 177.584 0.033 0.000 1.158 180 A CA -0.543 51.511 52.037 0.028 0.000 0.821 180 A CB 0.921 19.942 19.000 0.035 0.000 1.170 180 A HN 0.797 nan 8.150 nan 0.000 0.490 181 L N 2.300 123.558 121.223 0.059 0.000 2.349 181 L HA 0.451 4.791 4.340 0.000 0.000 0.278 181 L C -1.317 175.661 176.870 0.180 0.000 0.996 181 L CA -0.478 54.409 54.840 0.078 0.000 0.825 181 L CB 1.615 43.689 42.059 0.024 0.000 1.243 181 L HN 0.544 nan 8.230 nan 0.000 0.412 182 I N 4.414 125.066 120.570 0.136 0.000 2.330 182 I HA 0.338 4.508 4.170 0.000 0.000 0.289 182 I C -0.597 175.606 176.117 0.143 0.000 1.001 182 I CA -0.249 61.110 61.300 0.099 0.000 1.193 182 I CB 0.865 38.865 38.000 0.000 0.000 1.345 182 I HN 0.330 nan 8.210 nan 0.000 0.461 183 Y N 2.776 123.034 120.300 -0.071 0.000 2.492 183 Y HA 0.792 5.342 4.550 0.000 0.000 0.346 183 Y C 0.180 176.021 175.900 -0.099 0.000 0.997 183 Y CA -1.282 56.762 58.100 -0.094 0.000 1.025 183 Y CB 0.807 39.226 38.460 -0.068 0.000 1.263 183 Y HN 0.572 nan 8.280 nan 0.000 0.454 184 T N -0.166 114.286 114.554 -0.170 0.000 2.754 184 T HA 0.515 4.865 4.350 0.000 0.000 0.286 184 T C 0.907 175.576 174.700 -0.051 0.000 0.997 184 T CA -0.131 61.855 62.100 -0.189 0.000 0.982 184 T CB 0.635 69.247 68.868 -0.427 0.000 1.027 184 T HN 1.197 nan 8.240 nan 0.000 0.529 185 G N 0.170 108.987 108.800 0.029 0.000 2.670 185 G HA2 0.338 4.298 3.960 0.000 0.000 0.233 185 G HA3 0.338 4.298 3.960 0.000 0.000 0.233 185 G C 0.315 175.271 174.900 0.094 0.000 1.251 185 G CA -0.596 44.540 45.100 0.060 0.000 0.849 185 G HN 0.840 nan 8.290 nan 0.000 0.588 186 V N 0.000 119.971 119.914 0.096 0.000 2.409 186 V HA 0.000 4.120 4.120 0.000 0.000 0.244 186 V CA 0.000 62.354 62.300 0.090 0.000 1.235 186 V CB 0.000 31.866 31.823 0.072 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556