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 1xzo_1_B DATA FIRST_RESID 3 DATA SEQUENCE QQIKDPLNYE VEPFTFQNQD GKNVSLESLK GEVWLADFIF TNCETICPPM DATA SEQUENCE TAHMTDLQKK LKAENIDVRI ISFSVDPEND KPKQLKKFAA NYPLSFDNWD DATA SEQUENCE FLTGYSQSEI EEFALKSFKA IVKKPEGXDQ VIHQSSFYLV GPDGKVLKDY DATA SEQUENCE NGVENTPYDD IISDVKSAST LK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 3 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 3 Q CB 0.000 28.733 28.738 -0.007 0.000 1.108 4 Q N -1.492 118.307 119.800 -0.002 0.000 4.846 4 Q HA -0.209 4.130 4.340 -0.000 0.000 0.255 4 Q C -0.150 175.849 176.000 -0.001 0.000 2.461 4 Q CA 1.562 57.365 55.803 -0.000 0.000 0.344 4 Q CB -1.306 27.434 28.738 0.002 0.000 0.187 4 Q HN 0.561 nan 8.270 nan 0.000 0.596 5 I N 1.353 121.921 120.570 -0.003 0.000 2.320 5 I HA 0.138 4.308 4.170 -0.000 0.000 0.268 5 I C -1.998 174.114 176.117 -0.009 0.000 1.685 5 I CA 0.352 61.648 61.300 -0.006 0.000 0.962 5 I CB 0.406 38.404 38.000 -0.004 0.000 1.677 5 I HN 0.329 nan 8.210 nan 0.000 0.417 6 K N 0.327 120.719 120.400 -0.013 0.000 2.565 6 K HA 0.637 4.957 4.320 -0.000 0.000 0.249 6 K C -1.459 175.122 176.600 -0.033 0.000 0.958 6 K CA -0.614 55.661 56.287 -0.021 0.000 0.806 6 K CB 2.298 34.790 32.500 -0.014 0.000 1.194 6 K HN 0.175 nan 8.250 nan 0.000 0.434 7 D N 5.123 125.497 120.400 -0.044 0.000 2.468 7 D HA 0.220 4.860 4.640 -0.000 0.000 0.218 7 D C -1.968 174.286 176.300 -0.077 0.000 1.155 7 D CA -1.044 52.925 54.000 -0.051 0.000 0.924 7 D CB 0.878 41.650 40.800 -0.046 0.000 1.029 7 D HN 0.349 nan 8.370 nan 0.000 0.515 8 P HA 0.124 nan 4.420 nan 0.000 0.275 8 P C 1.012 178.218 177.300 -0.157 0.000 1.227 8 P CA -0.473 62.559 63.100 -0.113 0.000 0.781 8 P CB 1.565 33.214 31.700 -0.086 0.000 0.906 9 L N 1.169 122.240 121.223 -0.255 0.000 2.083 9 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 9 L C 0.579 177.232 176.870 -0.361 0.000 1.083 9 L CA 0.956 55.542 54.840 -0.424 0.000 0.752 9 L CB -0.735 40.829 42.059 -0.825 0.000 0.899 9 L HN 0.475 nan 8.230 nan 0.000 0.433 10 N N -1.061 117.483 118.700 -0.261 0.000 2.708 10 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 10 N C -0.531 174.961 175.510 -0.030 0.000 1.097 10 N CA 0.868 53.842 53.050 -0.128 0.000 0.710 10 N CB -1.788 36.661 38.487 -0.064 0.000 1.032 10 N HN 0.434 nan 8.380 nan 0.000 0.551 11 Y N 0.161 120.401 120.300 -0.100 0.000 2.497 11 Y HA 0.132 4.682 4.550 0.001 0.000 0.334 11 Y C 1.303 177.096 175.900 -0.178 0.000 1.199 11 Y CA -0.770 57.238 58.100 -0.154 0.000 1.425 11 Y CB 0.567 38.895 38.460 -0.221 0.000 1.291 11 Y HN 0.006 nan 8.280 nan 0.000 0.562 12 E N 2.462 122.657 120.200 -0.009 0.000 2.146 12 E HA 0.267 4.617 4.350 -0.000 0.000 0.282 12 E C -1.289 175.232 176.600 -0.132 0.000 0.989 12 E CA -0.586 55.783 56.400 -0.052 0.000 0.799 12 E CB 0.880 30.564 29.700 -0.026 0.000 1.088 12 E HN 0.400 nan 8.360 nan 0.000 0.397 13 V N 5.246 125.083 119.914 -0.129 0.000 2.585 13 V HA 0.012 4.132 4.120 -0.000 0.000 0.296 13 V C 0.732 176.844 176.094 0.029 0.000 1.035 13 V CA -0.108 62.099 62.300 -0.156 0.000 1.084 13 V CB 0.662 32.530 31.823 0.075 0.000 0.953 13 V HN 0.723 nan 8.190 nan 0.000 0.483 14 E N 6.214 126.420 120.200 0.010 0.000 2.398 14 E HA 0.183 4.533 4.350 -0.000 0.000 0.263 14 E C -2.182 174.644 176.600 0.377 0.000 1.046 14 E CA -1.665 54.840 56.400 0.174 0.000 0.908 14 E CB 0.351 30.161 29.700 0.183 0.000 0.963 14 E HN 0.463 nan 8.360 nan 0.000 0.431 15 P HA 0.039 nan 4.420 nan 0.000 0.266 15 P C -0.569 176.832 177.300 0.168 0.000 1.195 15 P CA 0.376 63.548 63.100 0.119 0.000 0.768 15 P CB 0.037 31.757 31.700 0.033 0.000 0.838 16 F N -1.777 118.076 119.950 -0.162 0.000 2.688 16 F HA 0.618 5.145 4.527 -0.000 0.000 0.308 16 F C -1.525 173.975 175.800 -0.501 0.000 1.117 16 F CA -0.750 56.941 58.000 -0.517 0.000 0.976 16 F CB 1.015 39.289 39.000 -1.212 0.000 1.291 16 F HN 0.083 nan 8.300 nan 0.000 0.439 17 T N 3.905 118.214 114.554 -0.409 0.000 2.985 17 T HA 0.572 4.922 4.350 -0.000 0.000 0.315 17 T C -1.025 173.717 174.700 0.071 0.000 1.001 17 T CA -0.311 61.654 62.100 -0.226 0.000 1.016 17 T CB 0.376 69.187 68.868 -0.095 0.000 0.993 17 T HN 0.607 nan 8.240 nan 0.000 0.454 18 F N 1.330 121.455 119.950 0.291 0.000 2.697 18 F HA 0.597 5.124 4.527 -0.000 0.000 0.386 18 F C 0.525 176.427 175.800 0.169 0.000 1.154 18 F CA -1.602 56.576 58.000 0.297 0.000 1.108 18 F CB 1.405 40.674 39.000 0.449 0.000 1.429 18 F HN 0.321 nan 8.300 nan 0.000 0.509 19 Q N 1.092 121.097 119.800 0.343 0.000 2.309 19 Q HA 0.381 4.721 4.340 -0.000 0.000 0.264 19 Q C -1.410 174.665 176.000 0.126 0.000 1.008 19 Q CA -1.091 54.807 55.803 0.158 0.000 0.853 19 Q CB 2.151 30.934 28.738 0.075 0.000 1.314 19 Q HN 0.651 nan 8.270 nan 0.000 0.448 20 N N 1.447 120.190 118.700 0.071 0.000 2.418 20 N HA -0.081 4.659 4.740 -0.000 0.000 0.283 20 N C 0.928 176.418 175.510 -0.033 0.000 1.267 20 N CA -0.308 52.763 53.050 0.034 0.000 0.975 20 N CB 0.403 38.900 38.487 0.017 0.000 1.167 20 N HN 0.776 nan 8.380 nan 0.000 0.581 21 Q N -1.025 118.717 119.800 -0.097 0.000 2.364 21 Q HA -0.129 4.211 4.340 -0.000 0.000 0.209 21 Q C -0.461 175.430 176.000 -0.182 0.000 0.977 21 Q CA 1.582 57.282 55.803 -0.172 0.000 0.885 21 Q CB -0.412 28.113 28.738 -0.356 0.000 0.941 21 Q HN 0.639 nan 8.270 nan 0.000 0.464 22 D N 0.237 120.533 120.400 -0.173 0.000 2.349 22 D HA 0.193 4.833 4.640 -0.000 0.000 0.214 22 D C 0.734 176.991 176.300 -0.071 0.000 1.063 22 D CA 0.796 54.721 54.000 -0.125 0.000 0.847 22 D CB 0.606 41.330 40.800 -0.126 0.000 0.933 22 D HN 0.498 nan 8.370 nan 0.000 0.513 23 G N 1.623 110.389 108.800 -0.055 0.000 2.157 23 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.248 23 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.248 23 G C 0.423 175.316 174.900 -0.011 0.000 0.979 23 G CA 0.078 45.162 45.100 -0.027 0.000 0.650 23 G HN 0.346 nan 8.290 nan 0.000 0.529 24 K N 0.653 121.045 120.400 -0.014 0.000 2.174 24 K HA 0.311 4.631 4.320 -0.000 0.000 0.275 24 K C 0.579 177.189 176.600 0.017 0.000 1.015 24 K CA -0.628 55.656 56.287 -0.005 0.000 0.933 24 K CB 0.233 32.723 32.500 -0.016 0.000 1.025 24 K HN 0.370 nan 8.250 nan 0.000 0.463 25 N N 1.404 120.113 118.700 0.014 0.000 2.458 25 N HA 0.051 4.791 4.740 -0.000 0.000 0.258 25 N C -1.202 174.309 175.510 0.001 0.000 1.219 25 N CA -0.274 52.789 53.050 0.020 0.000 0.902 25 N CB 0.874 39.360 38.487 -0.002 0.000 1.076 25 N HN 0.110 nan 8.380 nan 0.000 0.455 26 V N 1.450 121.373 119.914 0.016 0.000 2.569 26 V HA 0.348 4.468 4.120 -0.000 0.000 0.301 26 V C -0.311 175.694 176.094 -0.148 0.000 1.044 26 V CA -0.714 61.566 62.300 -0.033 0.000 0.874 26 V CB 1.516 33.370 31.823 0.053 0.000 1.002 26 V HN 0.809 nan 8.190 nan 0.000 0.424 27 S N 4.812 120.298 115.700 -0.357 0.000 2.600 27 S HA 0.578 5.048 4.470 -0.000 0.000 0.300 27 S C 0.728 174.751 174.600 -0.962 0.000 1.087 27 S CA -0.717 57.029 58.200 -0.758 0.000 0.965 27 S CB 1.971 64.894 63.200 -0.461 0.000 1.089 27 S HN 0.564 nan 8.310 nan 0.000 0.496 28 L N 1.074 121.454 121.223 -1.405 0.000 2.013 28 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 28 L C 2.369 179.057 176.870 -0.303 0.000 1.073 28 L CA 2.756 57.207 54.840 -0.648 0.000 0.753 28 L CB -1.169 40.679 42.059 -0.352 0.000 0.890 28 L HN 1.135 nan 8.230 nan 0.000 0.432 29 E N -0.365 119.670 120.200 -0.274 0.000 2.110 29 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 29 E C 2.160 178.678 176.600 -0.137 0.000 0.988 29 E CA 1.573 57.882 56.400 -0.151 0.000 0.804 29 E CB 0.034 29.654 29.700 -0.134 0.000 0.745 29 E HN 0.671 nan 8.360 nan 0.000 0.458 30 S N -0.022 115.564 115.700 -0.189 0.000 2.447 30 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 30 S C 1.802 176.312 174.600 -0.149 0.000 1.006 30 S CA 0.586 58.696 58.200 -0.151 0.000 0.957 30 S CB -0.209 62.893 63.200 -0.164 0.000 0.773 30 S HN 0.315 nan 8.310 nan 0.000 0.507 31 L N 0.366 121.469 121.223 -0.200 0.000 2.591 31 L HA 0.297 4.637 4.340 -0.000 0.000 0.228 31 L C 1.099 177.966 176.870 -0.006 0.000 1.133 31 L CA -0.019 54.708 54.840 -0.188 0.000 0.880 31 L CB -0.177 41.585 42.059 -0.495 0.000 1.033 31 L HN 0.147 nan 8.230 nan 0.000 0.450 32 K N 0.679 121.080 120.400 0.001 0.000 2.484 32 K HA 0.126 4.446 4.320 -0.000 0.000 0.280 32 K C 1.206 177.836 176.600 0.051 0.000 1.013 32 K CA 0.965 57.281 56.287 0.047 0.000 1.029 32 K CB 0.251 32.761 32.500 0.016 0.000 0.902 32 K HN 0.223 nan 8.250 nan 0.000 0.481 33 G N 2.457 111.304 108.800 0.078 0.000 2.184 33 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.264 33 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.264 33 G C -0.207 174.744 174.900 0.085 0.000 0.975 33 G CA 0.151 45.292 45.100 0.069 0.000 0.642 33 G HN 0.612 nan 8.290 nan 0.000 0.536 34 E N -0.496 119.779 120.200 0.125 0.000 2.227 34 E HA 0.516 4.866 4.350 -0.000 0.000 0.268 34 E C -0.161 176.597 176.600 0.264 0.000 0.907 34 E CA -0.731 55.758 56.400 0.148 0.000 0.786 34 E CB 2.730 32.490 29.700 0.101 0.000 1.191 34 E HN 0.352 nan 8.360 nan 0.000 0.411 35 V N 4.365 124.402 119.914 0.205 0.000 2.649 35 V HA 0.444 4.564 4.120 -0.000 0.000 0.292 35 V C -1.013 175.266 176.094 0.309 0.000 1.055 35 V CA -0.137 62.286 62.300 0.206 0.000 1.023 35 V CB 0.336 32.218 31.823 0.098 0.000 0.992 35 V HN 0.605 nan 8.190 nan 0.000 0.480 36 W N 4.958 126.287 121.300 0.049 0.000 3.118 36 W HA 0.662 5.322 4.660 -0.001 0.000 0.328 36 W C -2.394 174.143 176.519 0.031 0.000 1.239 36 W CA -1.570 55.789 57.345 0.023 0.000 1.176 36 W CB 1.024 30.510 29.460 0.043 0.000 1.433 36 W HN 0.508 nan 8.180 nan 0.000 0.562 37 L N 2.498 123.792 121.223 0.119 0.000 2.334 37 L HA 0.871 5.211 4.340 -0.000 0.000 0.276 37 L C 0.114 176.977 176.870 -0.012 0.000 1.014 37 L CA -0.881 53.934 54.840 -0.042 0.000 0.815 37 L CB 1.638 43.579 42.059 -0.197 0.000 1.268 37 L HN 0.614 nan 8.230 nan 0.000 0.428 38 A N 1.746 124.538 122.820 -0.047 0.000 2.414 38 A HA 0.814 5.134 4.320 -0.000 0.000 0.306 38 A C -1.590 175.902 177.584 -0.155 0.000 1.054 38 A CA -0.480 51.510 52.037 -0.078 0.000 0.724 38 A CB 1.531 20.521 19.000 -0.015 0.000 1.267 38 A HN 0.736 nan 8.150 nan 0.000 0.418 39 D N -0.495 119.742 120.400 -0.272 0.000 2.664 39 D HA 0.659 5.299 4.640 -0.000 0.000 0.292 39 D C -1.470 174.631 176.300 -0.331 0.000 1.214 39 D CA -0.540 53.390 54.000 -0.117 0.000 0.932 39 D CB 0.682 41.498 40.800 0.027 0.000 1.420 39 D HN 0.183 nan 8.370 nan 0.000 0.471 40 F N 0.098 120.185 119.950 0.229 0.000 2.507 40 F HA 0.530 5.057 4.527 0.000 0.000 0.328 40 F C 0.254 176.173 175.800 0.199 0.000 1.136 40 F CA -0.777 57.366 58.000 0.238 0.000 0.930 40 F CB 1.925 41.058 39.000 0.222 0.000 1.166 40 F HN 0.449 nan 8.300 nan 0.000 0.436 41 I N 0.471 121.214 120.570 0.289 0.000 3.042 41 I HA 0.903 5.073 4.170 -0.000 0.000 0.310 41 I C -1.406 174.773 176.117 0.103 0.000 1.117 41 I CA -1.452 59.900 61.300 0.086 0.000 1.003 41 I CB 1.628 39.630 38.000 0.003 0.000 1.228 41 I HN 0.507 nan 8.210 nan 0.000 0.443 42 F N -0.746 119.172 119.950 -0.053 0.000 2.601 42 F HA 0.770 5.297 4.527 0.001 0.000 0.309 42 F C 0.950 176.564 175.800 -0.311 0.000 1.089 42 F CA -0.154 57.773 58.000 -0.121 0.000 0.940 42 F CB 1.297 40.288 39.000 -0.014 0.000 1.273 42 F HN 0.809 nan 8.300 nan 0.000 0.450 43 T N -2.817 111.641 114.554 -0.160 0.000 3.067 43 T HA 0.130 4.480 4.350 -0.000 0.000 0.257 43 T C 0.226 175.008 174.700 0.137 0.000 1.105 43 T CA 0.276 62.210 62.100 -0.277 0.000 1.104 43 T CB -0.311 68.451 68.868 -0.177 0.000 0.925 43 T HN 0.615 nan 8.240 nan 0.000 0.498 44 N N 0.837 119.692 118.700 0.259 0.000 2.500 44 N HA 0.434 5.174 4.740 -0.000 0.000 0.236 44 N C -1.713 173.983 175.510 0.310 0.000 1.022 44 N CA -0.266 52.923 53.050 0.232 0.000 0.935 44 N CB 0.847 39.420 38.487 0.143 0.000 1.147 44 N HN 0.283 nan 8.380 nan 0.000 0.512 45 C N 1.596 121.057 119.300 0.267 0.000 3.082 45 C HA 0.632 5.092 4.460 -0.000 0.000 0.324 45 C C -0.605 174.487 174.990 0.169 0.000 1.210 45 C CA -0.342 58.829 59.018 0.256 0.000 1.366 45 C CB 1.394 29.349 27.740 0.359 0.000 1.756 45 C HN 0.739 nan 8.230 nan 0.000 0.485 46 E N 1.782 122.063 120.200 0.134 0.000 2.283 46 E HA 0.606 4.956 4.350 -0.000 0.000 0.258 46 E C 0.256 176.905 176.600 0.082 0.000 0.893 46 E CA 0.431 56.886 56.400 0.092 0.000 0.798 46 E CB 1.308 31.051 29.700 0.072 0.000 1.242 46 E HN 1.110 nan 8.360 nan 0.000 0.414 47 T N -0.485 114.110 114.554 0.068 0.000 13.111 47 T HA -0.205 4.145 4.350 -0.000 0.000 0.409 47 T C 0.554 175.295 174.700 0.067 0.000 1.518 47 T CA 1.168 63.302 62.100 0.057 0.000 2.479 47 T CB -1.469 67.430 68.868 0.052 0.000 2.698 47 T HN 1.191 nan 8.240 nan 0.000 0.544 48 I N 2.581 123.205 120.570 0.091 0.000 2.382 48 I HA 0.664 4.834 4.170 -0.000 0.000 0.286 48 I C 0.461 176.662 176.117 0.141 0.000 1.002 48 I CA -0.814 60.550 61.300 0.106 0.000 1.135 48 I CB 0.425 38.493 38.000 0.112 0.000 1.288 48 I HN 0.907 nan 8.210 nan 0.000 0.448 49 C N 5.763 125.142 119.300 0.132 0.000 2.686 49 C HA 0.859 5.319 4.460 -0.000 0.000 0.318 49 C C -2.480 172.586 174.990 0.127 0.000 1.160 49 C CA -1.597 57.513 59.018 0.154 0.000 1.396 49 C CB 1.386 29.222 27.740 0.159 0.000 1.924 49 C HN 0.694 nan 8.230 nan 0.000 0.471 50 P HA 0.326 nan 4.420 nan 0.000 0.270 50 P C -1.929 175.418 177.300 0.078 0.000 1.223 50 P CA -0.591 62.572 63.100 0.104 0.000 0.785 50 P CB 0.239 31.999 31.700 0.100 0.000 0.923 51 P HA -0.122 nan 4.420 nan 0.000 0.205 51 P C 1.388 178.713 177.300 0.042 0.000 1.203 51 P CA 1.179 64.231 63.100 -0.081 0.000 0.926 51 P CB -0.327 31.059 31.700 -0.524 0.000 0.767 52 M N -0.890 118.760 119.600 0.084 0.000 1.996 52 M HA -0.325 4.155 4.480 -0.000 0.000 0.258 52 M C 1.949 178.441 176.300 0.320 0.000 0.781 52 M CA 2.996 58.480 55.300 0.306 0.000 0.904 52 M CB -2.808 30.032 32.600 0.401 0.000 1.612 52 M HN 0.231 nan 8.290 nan 0.000 0.370 53 T N -1.407 113.246 114.554 0.165 0.000 2.985 53 T HA 0.233 4.583 4.350 -0.000 0.000 0.266 53 T C 1.721 176.372 174.700 -0.082 0.000 1.076 53 T CA 1.346 63.476 62.100 0.050 0.000 1.135 53 T CB -0.284 68.602 68.868 0.030 0.000 0.890 53 T HN 0.494 nan 8.240 nan 0.000 0.480 54 A N 1.225 124.041 122.820 -0.007 0.000 1.883 54 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 54 A C 2.023 179.774 177.584 0.279 0.000 1.186 54 A CA 2.103 54.259 52.037 0.197 0.000 0.624 54 A CB -1.387 17.729 19.000 0.192 0.000 0.822 54 A HN 0.842 nan 8.150 nan 0.000 0.444 55 H N -2.255 117.004 119.070 0.316 0.000 2.319 55 H HA -0.199 4.357 4.556 -0.000 0.000 0.297 55 H C 2.152 177.749 175.328 0.448 0.000 1.097 55 H CA 1.661 57.966 56.048 0.429 0.000 1.285 55 H CB -0.160 29.838 29.762 0.393 0.000 1.368 55 H HN 0.493 nan 8.280 nan 0.000 0.495 56 M N 0.479 120.363 119.600 0.473 0.000 2.159 56 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 56 M C 2.063 178.407 176.300 0.073 0.000 1.063 56 M CA 1.513 56.841 55.300 0.047 0.000 1.110 56 M CB -0.127 32.299 32.600 -0.290 0.000 1.374 56 M HN 0.077 nan 8.290 nan 0.000 0.411 57 T N 0.421 115.164 114.554 0.314 0.000 2.746 57 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 57 T C 1.393 176.201 174.700 0.180 0.000 1.039 57 T CA 1.661 63.964 62.100 0.338 0.000 1.142 57 T CB -0.419 68.622 68.868 0.288 0.000 0.866 57 T HN 0.396 nan 8.240 nan 0.000 0.444 58 D N 0.764 121.258 120.400 0.156 0.000 2.117 58 D HA -0.015 4.625 4.640 -0.000 0.000 0.198 58 D C 2.024 178.305 176.300 -0.032 0.000 0.982 58 D CA 0.494 54.503 54.000 0.015 0.000 0.828 58 D CB -0.387 40.357 40.800 -0.093 0.000 0.967 58 D HN 0.170 nan 8.370 nan 0.000 0.464 59 L N 1.125 122.397 121.223 0.080 0.000 2.046 59 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 59 L C 2.305 179.157 176.870 -0.031 0.000 1.077 59 L CA 1.722 56.601 54.840 0.065 0.000 0.747 59 L CB -0.759 41.383 42.059 0.138 0.000 0.896 59 L HN 0.003 nan 8.230 nan 0.000 0.432 60 Q N -0.542 119.219 119.800 -0.064 0.000 2.096 60 Q HA -0.295 4.045 4.340 -0.000 0.000 0.204 60 Q C 2.353 178.354 176.000 0.002 0.000 0.982 60 Q CA 2.095 57.864 55.803 -0.056 0.000 0.850 60 Q CB -0.188 28.558 28.738 0.013 0.000 0.901 60 Q HN 0.532 nan 8.270 nan 0.000 0.422 61 K N 0.261 120.672 120.400 0.018 0.000 2.032 61 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 61 K C 1.989 178.579 176.600 -0.018 0.000 1.048 61 K CA 1.813 58.104 56.287 0.006 0.000 0.927 61 K CB 0.066 32.568 32.500 0.004 0.000 0.712 61 K HN 0.162 nan 8.250 nan 0.000 0.441 62 K N 0.357 120.734 120.400 -0.039 0.000 2.148 62 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 62 K C 2.144 178.731 176.600 -0.023 0.000 1.050 62 K CA 1.018 57.280 56.287 -0.041 0.000 0.942 62 K CB -0.056 32.408 32.500 -0.061 0.000 0.724 62 K HN 0.117 nan 8.250 nan 0.000 0.446 63 L N 1.263 122.473 121.223 -0.021 0.000 2.056 63 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 63 L C 2.641 179.507 176.870 -0.007 0.000 1.078 63 L CA 1.231 56.061 54.840 -0.017 0.000 0.749 63 L CB -0.235 41.806 42.059 -0.031 0.000 0.901 63 L HN 0.128 nan 8.230 nan 0.000 0.433 64 K N 0.256 120.655 120.400 -0.002 0.000 2.103 64 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 64 K C 2.131 178.733 176.600 0.004 0.000 1.052 64 K CA 1.097 57.388 56.287 0.007 0.000 0.945 64 K CB -0.036 32.474 32.500 0.017 0.000 0.722 64 K HN 0.245 nan 8.250 nan 0.000 0.443 65 A N 1.755 124.574 122.820 -0.002 0.000 1.948 65 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 65 A C 1.624 179.207 177.584 -0.003 0.000 1.177 65 A CA 1.623 53.657 52.037 -0.004 0.000 0.636 65 A CB -0.320 18.673 19.000 -0.011 0.000 0.815 65 A HN 0.369 nan 8.150 nan 0.000 0.449 66 E N -0.743 119.455 120.200 -0.003 0.000 2.502 66 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 66 E C 0.126 176.727 176.600 0.003 0.000 1.062 66 E CA 0.198 56.598 56.400 -0.001 0.000 0.867 66 E CB -0.549 29.150 29.700 -0.002 0.000 0.888 66 E HN 0.709 nan 8.360 nan 0.000 0.510 67 N N 0.598 119.301 118.700 0.005 0.000 2.699 67 N HA -0.198 4.542 4.740 -0.000 0.000 0.256 67 N C -1.231 174.284 175.510 0.010 0.000 0.993 67 N CA 0.158 53.213 53.050 0.008 0.000 0.759 67 N CB -0.962 37.530 38.487 0.009 0.000 0.906 67 N HN -0.102 nan 8.380 nan 0.000 0.541 68 I N 0.550 121.124 120.570 0.008 0.000 2.359 68 I HA 0.209 4.379 4.170 -0.000 0.000 0.294 68 I C 0.501 176.626 176.117 0.014 0.000 0.987 68 I CA -1.009 60.297 61.300 0.010 0.000 1.225 68 I CB 1.272 39.275 38.000 0.005 0.000 1.366 68 I HN 0.236 nan 8.210 nan 0.000 0.466 69 D N 4.399 124.811 120.400 0.021 0.000 2.338 69 D HA 0.425 5.065 4.640 -0.000 0.000 0.255 69 D C -0.599 175.722 176.300 0.036 0.000 1.237 69 D CA 0.575 54.592 54.000 0.028 0.000 0.883 69 D CB 0.890 41.708 40.800 0.030 0.000 1.087 69 D HN 0.411 nan 8.370 nan 0.000 0.485 70 V N 4.881 124.817 119.914 0.036 0.000 3.000 70 V HA 0.460 4.580 4.120 -0.000 0.000 0.300 70 V C -1.315 174.804 176.094 0.041 0.000 1.251 70 V CA -0.822 61.504 62.300 0.044 0.000 0.972 70 V CB 2.105 33.934 31.823 0.011 0.000 1.065 70 V HN 0.520 nan 8.190 nan 0.000 0.431 71 R N 3.673 124.221 120.500 0.079 0.000 2.787 71 R HA 0.799 5.139 4.340 -0.000 0.000 0.271 71 R C -1.256 175.049 176.300 0.008 0.000 0.993 71 R CA -0.656 55.474 56.100 0.049 0.000 0.993 71 R CB 2.283 32.608 30.300 0.043 0.000 1.155 71 R HN 0.513 nan 8.270 nan 0.000 0.486 72 I N 1.495 121.998 120.570 -0.113 0.000 2.465 72 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 72 I C -0.176 175.784 176.117 -0.263 0.000 1.014 72 I CA -0.845 60.242 61.300 -0.354 0.000 1.093 72 I CB 1.828 39.275 38.000 -0.922 0.000 1.267 72 I HN 0.404 nan 8.210 nan 0.000 0.431 73 I N 2.485 122.912 120.570 -0.237 0.000 2.447 73 I HA 0.556 4.726 4.170 -0.000 0.000 0.287 73 I C 0.218 176.068 176.117 -0.446 0.000 1.023 73 I CA -0.528 60.603 61.300 -0.282 0.000 1.083 73 I CB 1.420 39.245 38.000 -0.292 0.000 1.245 73 I HN 0.765 nan 8.210 nan 0.000 0.434 74 S N 4.885 120.319 115.700 -0.444 0.000 2.474 74 S HA 0.690 5.160 4.470 -0.000 0.000 0.321 74 S C -0.634 173.738 174.600 -0.379 0.000 1.080 74 S CA -0.366 57.571 58.200 -0.439 0.000 1.106 74 S CB 0.453 63.309 63.200 -0.573 0.000 0.984 74 S HN 0.500 nan 8.310 nan 0.000 0.464 75 F N 2.103 121.939 119.950 -0.190 0.000 2.411 75 F HA 0.326 4.854 4.527 0.000 0.000 0.355 75 F C 1.212 177.100 175.800 0.146 0.000 1.117 75 F CA -0.478 57.505 58.000 -0.029 0.000 1.139 75 F CB 0.954 39.851 39.000 -0.171 0.000 1.120 75 F HN 0.414 nan 8.300 nan 0.000 0.493 76 S N 2.258 118.189 115.700 0.386 0.000 2.549 76 S HA 0.173 4.643 4.470 -0.000 0.000 0.283 76 S C 0.687 175.542 174.600 0.424 0.000 1.320 76 S CA -0.680 57.710 58.200 0.317 0.000 1.058 76 S CB 0.777 64.069 63.200 0.153 0.000 0.882 76 S HN 0.630 nan 8.310 nan 0.000 0.498 77 V N 1.138 121.274 119.914 0.370 0.000 3.376 77 V HA 0.492 4.612 4.120 -0.000 0.000 0.313 77 V C 0.164 176.368 176.094 0.184 0.000 1.393 77 V CA 0.171 62.650 62.300 0.299 0.000 1.125 77 V CB 0.022 32.019 31.823 0.291 0.000 1.037 77 V HN 0.739 nan 8.190 nan 0.000 0.440 78 D N 0.970 121.467 120.400 0.162 0.000 2.945 78 D HA 0.340 4.980 4.640 -0.000 0.000 0.340 78 D C -1.419 174.900 176.300 0.032 0.000 1.240 78 D CA -1.481 52.565 54.000 0.076 0.000 0.749 78 D CB 1.284 42.125 40.800 0.067 0.000 1.217 78 D HN 0.240 nan 8.370 nan 0.000 0.514 79 P HA -0.179 nan 4.420 nan 0.000 0.219 79 P C 1.377 178.617 177.300 -0.101 0.000 1.146 79 P CA 0.705 63.728 63.100 -0.129 0.000 0.808 79 P CB 0.578 32.113 31.700 -0.275 0.000 0.779 80 E N 0.317 120.488 120.200 -0.048 0.000 2.070 80 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 80 E C 1.922 178.502 176.600 -0.033 0.000 1.004 80 E CA 1.637 58.016 56.400 -0.036 0.000 0.805 80 E CB -0.297 29.392 29.700 -0.018 0.000 0.744 80 E HN 0.129 nan 8.360 nan 0.000 0.451 81 N N 0.332 119.019 118.700 -0.021 0.000 2.333 81 N HA -0.078 4.662 4.740 -0.000 0.000 0.178 81 N C -0.234 175.267 175.510 -0.015 0.000 1.018 81 N CA 0.782 53.826 53.050 -0.010 0.000 0.882 81 N CB 0.309 38.802 38.487 0.009 0.000 0.984 81 N HN -0.034 nan 8.380 nan 0.000 0.434 82 D N 1.194 121.577 120.400 -0.029 0.000 2.741 82 D HA 0.081 4.721 4.640 -0.000 0.000 0.233 82 D C -0.244 176.015 176.300 -0.067 0.000 1.160 82 D CA -0.008 53.969 54.000 -0.037 0.000 1.003 82 D CB 0.156 40.940 40.800 -0.027 0.000 1.064 82 D HN 0.077 nan 8.370 nan 0.000 0.503 83 K N 0.573 120.939 120.400 -0.056 0.000 2.120 83 K HA 0.186 4.506 4.320 -0.000 0.000 0.245 83 K C -1.432 175.136 176.600 -0.053 0.000 1.024 83 K CA -2.054 54.194 56.287 -0.064 0.000 0.906 83 K CB -0.156 32.315 32.500 -0.050 0.000 1.051 83 K HN -0.085 nan 8.250 nan 0.000 0.491 84 P HA -0.188 nan 4.420 nan 0.000 0.216 84 P C 1.161 178.427 177.300 -0.057 0.000 1.150 84 P CA 1.615 64.680 63.100 -0.058 0.000 0.843 84 P CB 0.242 31.906 31.700 -0.059 0.000 0.787 85 K N -0.360 120.015 120.400 -0.043 0.000 2.097 85 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 85 K C 2.052 178.641 176.600 -0.019 0.000 1.049 85 K CA 1.378 57.646 56.287 -0.033 0.000 0.933 85 K CB -0.280 32.206 32.500 -0.023 0.000 0.717 85 K HN -0.095 nan 8.250 nan 0.000 0.442 86 Q N 0.799 120.592 119.800 -0.013 0.000 2.170 86 Q HA -0.044 4.296 4.340 -0.000 0.000 0.203 86 Q C 1.985 177.996 176.000 0.019 0.000 0.976 86 Q CA 1.255 57.064 55.803 0.010 0.000 0.858 86 Q CB -0.146 28.597 28.738 0.007 0.000 0.907 86 Q HN 0.358 nan 8.270 nan 0.000 0.433 87 L N 0.008 121.219 121.223 -0.020 0.000 2.056 87 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 87 L C 2.156 178.966 176.870 -0.100 0.000 1.078 87 L CA 1.232 56.039 54.840 -0.054 0.000 0.749 87 L CB -0.427 41.607 42.059 -0.042 0.000 0.901 87 L HN 0.181 nan 8.230 nan 0.000 0.433 88 K N 0.318 120.675 120.400 -0.072 0.000 2.057 88 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 88 K C 2.135 178.737 176.600 0.003 0.000 1.049 88 K CA 1.259 57.536 56.287 -0.017 0.000 0.931 88 K CB -0.107 32.379 32.500 -0.024 0.000 0.714 88 K HN 0.298 nan 8.250 nan 0.000 0.440 89 K N 0.063 120.469 120.400 0.010 0.000 2.148 89 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 89 K C 2.046 178.665 176.600 0.031 0.000 1.050 89 K CA 1.021 57.316 56.287 0.013 0.000 0.942 89 K CB -0.179 32.335 32.500 0.023 0.000 0.724 89 K HN 0.108 nan 8.250 nan 0.000 0.446 90 F N 1.846 121.746 119.950 -0.084 0.000 2.163 90 F HA -0.094 4.433 4.527 0.001 0.000 0.297 90 F C 2.186 177.949 175.800 -0.062 0.000 1.094 90 F CA 1.215 59.184 58.000 -0.053 0.000 1.290 90 F CB -0.276 38.700 39.000 -0.040 0.000 1.017 90 F HN -0.062 nan 8.300 nan 0.000 0.483 91 A N 0.633 123.358 122.820 -0.158 0.000 2.024 91 A HA -0.100 4.220 4.320 -0.000 0.000 0.220 91 A C 2.308 179.742 177.584 -0.250 0.000 1.164 91 A CA 1.558 53.372 52.037 -0.372 0.000 0.643 91 A CB -1.539 17.151 19.000 -0.515 0.000 0.806 91 A HN 0.533 nan 8.150 nan 0.000 0.451 92 A N 0.103 122.811 122.820 -0.187 0.000 2.121 92 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 92 A C 1.560 179.008 177.584 -0.227 0.000 1.154 92 A CA 1.393 53.329 52.037 -0.170 0.000 0.679 92 A CB -0.742 18.194 19.000 -0.106 0.000 0.795 92 A HN 0.710 nan 8.150 nan 0.000 0.458 93 N N -1.826 116.670 118.700 -0.341 0.000 2.521 93 N HA 0.097 4.837 4.740 -0.000 0.000 0.188 93 N C -0.799 174.258 175.510 -0.754 0.000 1.146 93 N CA 0.425 53.136 53.050 -0.564 0.000 0.893 93 N CB 0.033 38.054 38.487 -0.776 0.000 0.975 93 N HN 0.605 nan 8.380 nan 0.000 0.451 94 Y N -0.701 119.431 120.300 -0.280 0.000 2.512 94 Y HA 0.359 4.909 4.550 -0.000 0.000 0.348 94 Y C -2.094 173.688 175.900 -0.196 0.000 0.990 94 Y CA -2.473 55.496 58.100 -0.219 0.000 1.033 94 Y CB 1.619 39.938 38.460 -0.235 0.000 1.259 94 Y HN -0.130 nan 8.280 nan 0.000 0.461 95 P HA 0.117 nan 4.420 nan 0.000 0.220 95 P C -1.012 176.278 177.300 -0.017 0.000 1.778 95 P CA 0.023 63.109 63.100 -0.025 0.000 0.912 95 P CB -0.537 31.158 31.700 -0.009 0.000 1.861 96 L N -2.413 118.763 121.223 -0.077 0.000 2.400 96 L HA 0.811 5.151 4.340 -0.000 0.000 0.264 96 L C 0.194 176.951 176.870 -0.189 0.000 1.061 96 L CA -0.869 53.926 54.840 -0.074 0.000 0.799 96 L CB 0.316 42.265 42.059 -0.183 0.000 1.240 96 L HN -0.190 nan 8.230 nan 0.000 0.461 97 S N -0.544 115.117 115.700 -0.066 0.000 2.454 97 S HA 0.568 5.038 4.470 -0.000 0.000 0.306 97 S C 0.233 174.839 174.600 0.009 0.000 1.100 97 S CA -0.577 57.584 58.200 -0.064 0.000 1.087 97 S CB 0.211 63.449 63.200 0.064 0.000 1.019 97 S HN 0.535 nan 8.310 nan 0.000 0.480 98 F N 1.955 121.959 119.950 0.089 0.000 2.804 98 F HA 0.078 4.605 4.527 0.000 0.000 0.303 98 F C 1.532 177.415 175.800 0.137 0.000 1.154 98 F CA -0.367 57.705 58.000 0.120 0.000 1.401 98 F CB 0.167 39.198 39.000 0.052 0.000 1.106 98 F HN 0.519 nan 8.300 nan 0.000 0.568 99 D N 0.891 121.449 120.400 0.264 0.000 2.123 99 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 99 D C 1.353 177.754 176.300 0.169 0.000 0.992 99 D CA 1.427 55.535 54.000 0.180 0.000 0.833 99 D CB -0.295 40.580 40.800 0.124 0.000 0.954 99 D HN 0.360 nan 8.370 nan 0.000 0.455 100 N N -1.601 117.220 118.700 0.202 0.000 2.451 100 N HA -0.014 4.726 4.740 -0.000 0.000 0.271 100 N C -1.155 174.491 175.510 0.226 0.000 1.410 100 N CA -0.517 52.629 53.050 0.159 0.000 0.884 100 N CB -0.278 38.265 38.487 0.094 0.000 1.332 100 N HN 0.038 nan 8.380 nan 0.000 0.498 101 W N 1.599 122.963 121.300 0.107 0.000 2.900 101 W HA 0.513 5.172 4.660 -0.000 0.000 0.336 101 W C -1.753 174.890 176.519 0.206 0.000 1.064 101 W CA -0.809 56.602 57.345 0.109 0.000 1.237 101 W CB 1.347 30.891 29.460 0.140 0.000 1.391 101 W HN -0.087 nan 8.180 nan 0.000 0.468 102 D N 4.773 125.461 120.400 0.481 0.000 2.375 102 D HA 0.302 4.942 4.640 -0.000 0.000 0.247 102 D C -1.011 175.405 176.300 0.194 0.000 1.061 102 D CA -0.376 53.795 54.000 0.285 0.000 0.834 102 D CB 1.866 42.734 40.800 0.113 0.000 1.247 102 D HN -0.061 nan 8.370 nan 0.000 0.489 103 F N 1.635 121.623 119.950 0.063 0.000 2.408 103 F HA 0.400 4.927 4.527 -0.000 0.000 0.344 103 F C 0.431 176.238 175.800 0.012 0.000 1.112 103 F CA -0.508 57.513 58.000 0.035 0.000 1.096 103 F CB 1.034 40.039 39.000 0.009 0.000 1.129 103 F HN 0.007 nan 8.300 nan 0.000 0.486 104 L N 2.459 123.774 121.223 0.155 0.000 2.354 104 L HA 0.757 5.097 4.340 -0.000 0.000 0.269 104 L C 0.073 177.022 176.870 0.133 0.000 1.005 104 L CA -0.466 54.487 54.840 0.188 0.000 0.819 104 L CB 2.348 44.584 42.059 0.296 0.000 1.311 104 L HN 0.674 nan 8.230 nan 0.000 0.423 105 T N -0.363 114.161 114.554 -0.049 0.000 2.627 105 T HA 0.593 4.943 4.350 -0.000 0.000 0.294 105 T C -0.287 174.052 174.700 -0.602 0.000 1.230 105 T CA 0.243 61.992 62.100 -0.586 0.000 1.084 105 T CB 1.281 69.947 68.868 -0.336 0.000 1.693 105 T HN 1.030 nan 8.240 nan 0.000 0.465 106 G N 1.465 109.907 108.800 -0.596 0.000 2.370 106 G HA2 0.031 3.991 3.960 -0.000 0.000 0.268 106 G HA3 0.031 3.991 3.960 -0.000 0.000 0.268 106 G C -0.511 174.325 174.900 -0.107 0.000 1.122 106 G CA 0.655 45.616 45.100 -0.231 0.000 0.963 106 G HN 1.555 nan 8.290 nan 0.000 0.500 107 Y N -2.419 117.826 120.300 -0.091 0.000 2.662 107 Y HA 0.759 5.309 4.550 -0.001 0.000 0.334 107 Y C 0.098 175.952 175.900 -0.078 0.000 1.185 107 Y CA -1.356 56.681 58.100 -0.105 0.000 1.074 107 Y CB 0.082 38.367 38.460 -0.291 0.000 1.330 107 Y HN 0.845 nan 8.280 nan 0.000 0.458 108 S N 0.115 115.925 115.700 0.183 0.000 2.645 108 S HA 0.209 4.679 4.470 -0.000 0.000 0.266 108 S C 0.852 175.548 174.600 0.161 0.000 1.258 108 S CA 0.114 58.383 58.200 0.115 0.000 0.990 108 S CB 1.627 64.874 63.200 0.078 0.000 0.967 108 S HN 0.882 nan 8.310 nan 0.000 0.556 109 Q N 0.984 120.842 119.800 0.098 0.000 2.084 109 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 109 Q C 2.151 178.184 176.000 0.055 0.000 0.978 109 Q CA 2.195 58.046 55.803 0.080 0.000 0.844 109 Q CB -0.853 27.909 28.738 0.040 0.000 0.898 109 Q HN 0.782 nan 8.270 nan 0.000 0.426 110 S N 0.162 115.890 115.700 0.047 0.000 2.382 110 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 110 S C 1.717 176.340 174.600 0.039 0.000 1.027 110 S CA 1.268 59.489 58.200 0.034 0.000 0.991 110 S CB -0.278 62.942 63.200 0.033 0.000 0.823 110 S HN 0.525 nan 8.310 nan 0.000 0.469 111 E N 0.435 120.667 120.200 0.053 0.000 2.072 111 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 111 E C 2.070 178.665 176.600 -0.008 0.000 0.985 111 E CA 1.013 57.443 56.400 0.049 0.000 0.801 111 E CB -0.115 29.632 29.700 0.078 0.000 0.750 111 E HN 0.362 nan 8.360 nan 0.000 0.452 112 I N 0.992 121.508 120.570 -0.090 0.000 2.500 112 I HA -0.111 4.059 4.170 -0.000 0.000 0.252 112 I C 1.814 177.924 176.117 -0.012 0.000 1.142 112 I CA 1.187 62.382 61.300 -0.175 0.000 1.451 112 I CB -0.525 37.286 38.000 -0.314 0.000 1.093 112 I HN 0.285 nan 8.210 nan 0.000 0.430 113 E N -0.168 120.025 120.200 -0.012 0.000 2.077 113 E HA -0.328 4.022 4.350 -0.000 0.000 0.193 113 E C 2.184 178.763 176.600 -0.035 0.000 0.989 113 E CA 1.766 58.143 56.400 -0.038 0.000 0.800 113 E CB -0.257 29.425 29.700 -0.031 0.000 0.746 113 E HN 0.724 nan 8.360 nan 0.000 0.452 114 E N 0.206 120.409 120.200 0.005 0.000 2.072 114 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 114 E C 1.843 178.459 176.600 0.026 0.000 0.985 114 E CA 0.631 57.036 56.400 0.009 0.000 0.801 114 E CB -0.103 29.618 29.700 0.034 0.000 0.750 114 E HN 0.178 nan 8.360 nan 0.000 0.452 115 F N 0.996 120.903 119.950 -0.071 0.000 2.102 115 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 115 F C 1.969 177.725 175.800 -0.074 0.000 1.105 115 F CA 1.747 59.710 58.000 -0.061 0.000 1.239 115 F CB -0.457 38.515 39.000 -0.047 0.000 0.991 115 F HN 0.067 nan 8.300 nan 0.000 0.474 116 A N 0.066 122.828 122.820 -0.097 0.000 1.929 116 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 116 A C 2.076 179.517 177.584 -0.239 0.000 1.176 116 A CA 1.389 53.314 52.037 -0.187 0.000 0.628 116 A CB -1.146 17.614 19.000 -0.400 0.000 0.816 116 A HN 0.487 nan 8.150 nan 0.000 0.444 117 L N -0.062 121.038 121.223 -0.205 0.000 1.994 117 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 117 L C 2.326 179.043 176.870 -0.255 0.000 1.071 117 L CA 2.710 57.431 54.840 -0.198 0.000 0.745 117 L CB -0.457 41.517 42.059 -0.142 0.000 0.892 117 L HN 0.372 nan 8.230 nan 0.000 0.431 118 K N -1.048 119.199 120.400 -0.255 0.000 2.062 118 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 118 K C 1.946 178.294 176.600 -0.420 0.000 1.051 118 K CA 1.862 57.976 56.287 -0.287 0.000 0.941 118 K CB -0.242 32.138 32.500 -0.200 0.000 0.719 118 K HN 0.369 nan 8.250 nan 0.000 0.440 119 S N -0.744 114.593 115.700 -0.604 0.000 2.406 119 S HA 0.090 4.560 4.470 -0.000 0.000 0.224 119 S C 1.047 175.049 174.600 -0.997 0.000 1.030 119 S CA 0.800 58.484 58.200 -0.861 0.000 0.958 119 S CB -0.107 62.267 63.200 -1.377 0.000 0.811 119 S HN 0.303 nan 8.310 nan 0.000 0.489 120 F N 0.863 120.547 119.950 -0.444 0.000 2.706 120 F HA 0.381 4.908 4.527 -0.000 0.000 0.313 120 F C 0.357 175.930 175.800 -0.378 0.000 1.096 120 F CA -0.569 57.179 58.000 -0.420 0.000 1.219 120 F CB 0.031 38.611 39.000 -0.699 0.000 1.051 120 F HN -0.177 nan 8.300 nan 0.000 0.568 121 K N 0.902 121.056 120.400 -0.411 0.000 3.177 121 K HA -0.186 4.134 4.320 -0.000 0.000 0.266 121 K C -0.116 176.421 176.600 -0.106 0.000 0.937 121 K CA 0.451 56.539 56.287 -0.331 0.000 0.702 121 K CB -1.533 30.645 32.500 -0.537 0.000 1.365 121 K HN 0.276 nan 8.250 nan 0.000 0.466 122 A N 0.575 123.333 122.820 -0.103 0.000 2.342 122 A HA 0.643 4.963 4.320 -0.000 0.000 0.323 122 A C -0.067 177.426 177.584 -0.152 0.000 1.125 122 A CA -0.664 51.326 52.037 -0.078 0.000 0.785 122 A CB 1.124 20.040 19.000 -0.141 0.000 1.221 122 A HN 0.165 nan 8.150 nan 0.000 0.463 123 I N 3.314 123.819 120.570 -0.107 0.000 2.312 123 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 123 I C 0.309 176.348 176.117 -0.129 0.000 1.008 123 I CA -0.594 60.641 61.300 -0.108 0.000 1.226 123 I CB 0.340 38.302 38.000 -0.063 0.000 1.371 123 I HN 0.797 nan 8.210 nan 0.000 0.468 124 V N 3.248 123.061 119.914 -0.169 0.000 2.815 124 V HA 0.941 5.061 4.120 -0.000 0.000 0.314 124 V C -0.438 175.607 176.094 -0.082 0.000 1.064 124 V CA -0.714 61.496 62.300 -0.150 0.000 0.952 124 V CB 2.052 33.720 31.823 -0.258 0.000 1.020 124 V HN 0.693 nan 8.190 nan 0.000 0.439 125 K N 1.538 121.907 120.400 -0.052 0.000 2.509 125 K HA 0.541 4.861 4.320 -0.000 0.000 0.266 125 K C -0.891 175.667 176.600 -0.068 0.000 0.987 125 K CA -0.743 55.510 56.287 -0.055 0.000 0.868 125 K CB 2.085 34.545 32.500 -0.067 0.000 1.421 125 K HN 1.032 nan 8.250 nan 0.000 0.444 126 K N 1.018 121.367 120.400 -0.084 0.000 2.154 126 K HA 0.377 4.697 4.320 -0.000 0.000 0.264 126 K C -1.766 174.685 176.600 -0.248 0.000 1.008 126 K CA -1.372 54.831 56.287 -0.140 0.000 0.937 126 K CB 0.518 32.967 32.500 -0.085 0.000 1.002 126 K HN 0.159 nan 8.250 nan 0.000 0.469 127 P HA -0.168 nan 4.420 nan 0.000 0.220 127 P C 0.357 177.517 177.300 -0.233 0.000 1.148 127 P CA 1.250 64.067 63.100 -0.471 0.000 0.803 127 P CB 0.180 31.432 31.700 -0.747 0.000 0.782 128 E N 0.046 120.144 120.200 -0.170 0.000 2.403 128 E HA 0.195 4.545 4.350 -0.000 0.000 0.188 128 E C 0.740 177.297 176.600 -0.070 0.000 1.056 128 E CA -0.210 56.130 56.400 -0.100 0.000 0.892 128 E CB 0.110 29.765 29.700 -0.075 0.000 1.049 128 E HN 0.185 nan 8.360 nan 0.000 0.465 132 Q N 1.361 121.078 119.800 -0.139 0.000 2.795 132 Q HA 0.304 4.644 4.340 -0.000 0.000 0.225 132 Q C -1.398 174.507 176.000 -0.158 0.000 0.967 132 Q CA -0.496 55.203 55.803 -0.172 0.000 1.105 132 Q CB 1.562 30.191 28.738 -0.180 0.000 1.759 132 Q HN 0.144 nan 8.270 nan 0.000 0.514 133 V N 1.951 121.798 119.914 -0.111 0.000 3.096 133 V HA 0.196 4.316 4.120 -0.000 0.000 0.306 133 V C 0.892 176.940 176.094 -0.077 0.000 1.088 133 V CA 0.493 62.749 62.300 -0.075 0.000 1.129 133 V CB 0.814 32.607 31.823 -0.050 0.000 1.014 133 V HN 0.774 nan 8.190 nan 0.000 0.486 134 I N 5.066 125.619 120.570 -0.027 0.000 2.750 134 I HA -0.195 3.975 4.170 -0.000 0.000 0.126 134 I C 0.569 176.701 176.117 0.026 0.000 0.884 134 I CA 0.573 61.887 61.300 0.024 0.000 2.785 134 I CB -2.682 35.337 38.000 0.031 0.000 0.571 134 I HN 0.984 nan 8.210 nan 0.000 0.352 135 H N 4.247 123.349 119.070 0.052 0.000 2.935 135 H HA 0.386 4.942 4.556 0.000 0.000 0.376 135 H C 0.797 176.161 175.328 0.060 0.000 1.307 135 H CA 1.158 57.246 56.048 0.068 0.000 1.442 135 H CB 0.167 29.965 29.762 0.060 0.000 1.427 135 H HN 0.990 nan 8.280 nan 0.000 0.615 136 Q N -0.601 119.320 119.800 0.202 0.000 3.014 136 Q HA -0.071 4.269 4.340 -0.000 0.000 0.114 136 Q C -1.631 174.437 176.000 0.113 0.000 1.553 136 Q CA 0.335 56.209 55.803 0.118 0.000 0.314 136 Q CB -1.262 27.526 28.738 0.084 0.000 0.563 136 Q HN 0.680 nan 8.270 nan 0.000 0.324 137 S N 1.687 117.442 115.700 0.091 0.000 2.542 137 S HA 0.747 5.217 4.470 -0.000 0.000 0.276 137 S C -1.437 173.194 174.600 0.051 0.000 1.148 137 S CA 0.120 58.396 58.200 0.127 0.000 0.886 137 S CB 2.105 65.422 63.200 0.195 0.000 1.109 137 S HN 1.534 nan 8.310 nan 0.000 0.458 138 S N 3.659 119.404 115.700 0.074 0.000 2.537 138 S HA 0.832 5.302 4.470 -0.000 0.000 0.301 138 S C -1.203 173.415 174.600 0.030 0.000 1.092 138 S CA -0.495 57.636 58.200 -0.115 0.000 1.048 138 S CB 0.460 63.488 63.200 -0.287 0.000 1.053 138 S HN 0.477 nan 8.310 nan 0.000 0.501 139 F N 2.856 122.683 119.950 -0.206 0.000 2.394 139 F HA 0.514 5.040 4.527 -0.000 0.000 0.340 139 F C -0.269 175.383 175.800 -0.247 0.000 1.105 139 F CA -1.369 56.556 58.000 -0.125 0.000 1.124 139 F CB 0.541 39.526 39.000 -0.024 0.000 1.145 139 F HN 0.549 nan 8.300 nan 0.000 0.505 140 Y N 2.419 122.863 120.300 0.240 0.000 2.446 140 Y HA 0.543 5.093 4.550 0.000 0.000 0.345 140 Y C -0.528 175.436 175.900 0.106 0.000 0.984 140 Y CA -1.201 57.004 58.100 0.175 0.000 1.058 140 Y CB 1.913 40.467 38.460 0.156 0.000 1.220 140 Y HN 0.381 nan 8.280 nan 0.000 0.455 141 L N 3.786 125.163 121.223 0.257 0.000 2.272 141 L HA 0.725 5.065 4.340 -0.000 0.000 0.289 141 L C -1.269 175.568 176.870 -0.055 0.000 1.032 141 L CA -0.541 54.362 54.840 0.105 0.000 0.810 141 L CB 0.872 43.058 42.059 0.212 0.000 1.205 141 L HN 0.438 nan 8.230 nan 0.000 0.422 142 V N 5.195 124.937 119.914 -0.286 0.000 2.417 142 V HA 0.730 4.850 4.120 -0.000 0.000 0.291 142 V C 0.862 176.797 176.094 -0.266 0.000 1.024 142 V CA -0.334 61.688 62.300 -0.462 0.000 0.861 142 V CB 0.992 32.047 31.823 -1.279 0.000 0.985 142 V HN 0.906 nan 8.190 nan 0.000 0.436 143 G N 4.253 112.994 108.800 -0.100 0.000 2.588 143 G HA2 0.430 4.390 3.960 -0.000 0.000 0.281 143 G HA3 0.430 4.390 3.960 -0.000 0.000 0.281 143 G C -1.318 173.641 174.900 0.098 0.000 1.236 143 G CA -0.989 44.115 45.100 0.007 0.000 0.969 143 G HN 0.569 nan 8.290 nan 0.000 0.504 144 P HA -0.027 nan 4.420 nan 0.000 0.229 144 P C 0.436 177.807 177.300 0.119 0.000 1.160 144 P CA 1.140 64.319 63.100 0.131 0.000 0.777 144 P CB 0.080 31.832 31.700 0.087 0.000 0.814 145 D N -1.067 119.387 120.400 0.091 0.000 2.363 145 D HA 0.127 4.767 4.640 -0.000 0.000 0.220 145 D C 1.470 177.830 176.300 0.100 0.000 0.994 145 D CA 0.688 54.732 54.000 0.075 0.000 0.890 145 D CB -1.002 39.823 40.800 0.041 0.000 0.906 145 D HN 0.170 nan 8.370 nan 0.000 0.530 146 G N -0.712 108.187 108.800 0.165 0.000 2.153 146 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.252 146 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.252 146 G C 0.350 175.292 174.900 0.071 0.000 0.994 146 G CA 0.467 45.684 45.100 0.195 0.000 0.698 146 G HN 0.824 nan 8.290 nan 0.000 0.521 147 K N 0.144 120.550 120.400 0.011 0.000 2.185 147 K HA 0.820 5.140 4.320 -0.000 0.000 0.269 147 K C 0.288 176.829 176.600 -0.098 0.000 0.987 147 K CA -0.059 56.203 56.287 -0.043 0.000 0.865 147 K CB 1.790 34.269 32.500 -0.036 0.000 1.090 147 K HN 1.033 nan 8.250 nan 0.000 0.450 148 V N 4.506 124.338 119.914 -0.136 0.000 2.470 148 V HA 0.155 4.275 4.120 -0.000 0.000 0.276 148 V C 1.271 177.248 176.094 -0.196 0.000 1.040 148 V CA -0.080 62.133 62.300 -0.146 0.000 1.008 148 V CB 0.358 32.116 31.823 -0.108 0.000 0.990 148 V HN 0.861 nan 8.190 nan 0.000 0.477 149 L N 3.060 124.201 121.223 -0.137 0.000 2.362 149 L HA 0.342 4.682 4.340 -0.000 0.000 0.204 149 L C 0.737 177.500 176.870 -0.178 0.000 1.060 149 L CA 0.703 55.461 54.840 -0.137 0.000 0.827 149 L CB 0.092 42.108 42.059 -0.071 0.000 1.027 149 L HN 0.485 nan 8.230 nan 0.000 0.474 150 K N 0.657 120.957 120.400 -0.167 0.000 2.532 150 K HA 0.336 4.656 4.320 -0.000 0.000 0.265 150 K C -1.734 174.631 176.600 -0.392 0.000 0.948 150 K CA -0.563 55.510 56.287 -0.356 0.000 0.842 150 K CB 2.562 34.777 32.500 -0.475 0.000 1.392 150 K HN -0.065 nan 8.250 nan 0.000 0.436 151 D N 0.331 120.382 120.400 -0.582 0.000 2.419 151 D HA 0.583 5.223 4.640 -0.000 0.000 0.234 151 D C -0.679 175.141 176.300 -0.799 0.000 1.014 151 D CA -0.346 53.312 54.000 -0.571 0.000 0.919 151 D CB 1.107 41.702 40.800 -0.341 0.000 1.366 151 D HN 0.365 nan 8.370 nan 0.000 0.490 152 Y N -1.199 118.971 120.300 -0.216 0.000 2.625 152 Y HA 0.302 4.852 4.550 -0.000 0.000 0.338 152 Y C 0.101 175.824 175.900 -0.295 0.000 1.123 152 Y CA -1.297 56.678 58.100 -0.207 0.000 1.046 152 Y CB 1.542 39.905 38.460 -0.163 0.000 1.299 152 Y HN 0.351 nan 8.280 nan 0.000 0.464 153 N N -0.004 118.613 118.700 -0.137 0.000 2.475 153 N HA 0.270 5.010 4.740 -0.000 0.000 0.267 153 N C 0.744 175.961 175.510 -0.487 0.000 1.169 153 N CA 0.259 53.167 53.050 -0.236 0.000 0.947 153 N CB 0.655 39.037 38.487 -0.176 0.000 1.061 153 N HN 0.945 nan 8.380 nan 0.000 0.466 154 G N 1.947 110.401 108.800 -0.577 0.000 2.986 154 G HA2 -0.048 3.911 3.960 -0.000 0.000 0.213 154 G HA3 -0.048 3.911 3.960 -0.000 0.000 0.213 154 G C 1.000 175.745 174.900 -0.258 0.000 1.156 154 G CA -0.055 44.433 45.100 -1.020 0.000 0.763 154 G HN 0.511 nan 8.290 nan 0.000 0.547 155 V N 0.094 119.947 119.914 -0.102 0.000 2.949 155 V HA 0.337 4.457 4.120 -0.000 0.000 0.245 155 V C 0.272 176.462 176.094 0.160 0.000 1.086 155 V CA 1.349 63.699 62.300 0.084 0.000 1.097 155 V CB 0.257 32.118 31.823 0.063 0.000 0.762 155 V HN 0.533 nan 8.190 nan 0.000 0.470 156 E N -0.936 119.250 120.200 -0.023 0.000 2.381 156 E HA 0.297 4.647 4.350 -0.000 0.000 0.286 156 E C -0.474 176.025 176.600 -0.168 0.000 0.960 156 E CA -0.220 56.150 56.400 -0.050 0.000 0.793 156 E CB 0.269 29.974 29.700 0.009 0.000 1.225 156 E HN 0.266 nan 8.360 nan 0.000 0.420 157 N N 0.679 119.264 118.700 -0.193 0.000 2.735 157 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 157 N C -0.931 174.391 175.510 -0.314 0.000 1.083 157 N CA 1.131 54.063 53.050 -0.196 0.000 0.703 157 N CB -1.220 37.202 38.487 -0.108 0.000 1.005 157 N HN 0.639 nan 8.380 nan 0.000 0.550 158 T N 1.969 116.194 114.554 -0.548 0.000 2.822 158 T HA 0.095 4.445 4.350 -0.000 0.000 0.288 158 T C -1.738 172.506 174.700 -0.759 0.000 0.991 158 T CA -0.376 61.279 62.100 -0.742 0.000 1.176 158 T CB 0.491 68.699 68.868 -1.100 0.000 0.951 158 T HN 0.102 nan 8.240 nan 0.000 0.526 159 P HA 0.141 nan 4.420 nan 0.000 0.244 159 P C 0.075 177.211 177.300 -0.273 0.000 1.769 159 P CA -0.318 62.618 63.100 -0.274 0.000 1.102 159 P CB -0.055 31.578 31.700 -0.112 0.000 1.937 160 Y N 0.902 121.131 120.300 -0.118 0.000 2.165 160 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 160 Y C 2.143 177.979 175.900 -0.107 0.000 1.155 160 Y CA 1.727 59.759 58.100 -0.113 0.000 1.164 160 Y CB -0.820 37.597 38.460 -0.072 0.000 0.978 160 Y HN 0.217 nan 8.280 nan 0.000 0.513 161 D N -0.480 119.972 120.400 0.087 0.000 2.149 161 D HA -0.154 4.486 4.640 -0.000 0.000 0.201 161 D C 1.740 178.038 176.300 -0.004 0.000 0.972 161 D CA 1.434 55.456 54.000 0.036 0.000 0.835 161 D CB -0.390 40.433 40.800 0.038 0.000 0.966 161 D HN 0.354 nan 8.370 nan 0.000 0.476 162 D N 0.401 120.787 120.400 -0.023 0.000 2.144 162 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 162 D C 2.161 178.422 176.300 -0.066 0.000 0.978 162 D CA 0.481 54.476 54.000 -0.009 0.000 0.833 162 D CB 0.011 40.830 40.800 0.032 0.000 0.961 162 D HN -0.022 nan 8.370 nan 0.000 0.470 163 I N -0.247 120.175 120.570 -0.245 0.000 2.179 163 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 163 I C 2.815 178.838 176.117 -0.157 0.000 1.088 163 I CA 0.652 61.691 61.300 -0.436 0.000 1.357 163 I CB -1.125 36.503 38.000 -0.621 0.000 1.051 163 I HN 0.193 nan 8.210 nan 0.000 0.409 164 I N 0.055 120.575 120.570 -0.082 0.000 2.208 164 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 164 I C 2.831 178.940 176.117 -0.013 0.000 1.097 164 I CA 1.808 63.089 61.300 -0.033 0.000 1.363 164 I CB -1.476 36.518 38.000 -0.010 0.000 1.051 164 I HN 0.601 nan 8.210 nan 0.000 0.413 165 S N -0.115 115.582 115.700 -0.004 0.000 2.370 165 S HA -0.276 4.194 4.470 -0.000 0.000 0.226 165 S C 1.758 176.371 174.600 0.021 0.000 1.033 165 S CA 2.121 60.327 58.200 0.010 0.000 1.011 165 S CB -0.573 62.636 63.200 0.015 0.000 0.852 165 S HN 0.628 nan 8.310 nan 0.000 0.457 166 D N 0.495 120.916 120.400 0.034 0.000 2.178 166 D HA -0.010 4.630 4.640 -0.000 0.000 0.202 166 D C 2.048 178.378 176.300 0.049 0.000 0.974 166 D CA 0.824 54.864 54.000 0.067 0.000 0.841 166 D CB -0.467 40.427 40.800 0.156 0.000 0.953 166 D HN 0.300 nan 8.370 nan 0.000 0.478 167 V N 1.064 120.995 119.914 0.027 0.000 2.343 167 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 167 V C 2.319 178.427 176.094 0.023 0.000 1.051 167 V CA 1.497 63.810 62.300 0.021 0.000 1.036 167 V CB -0.274 31.550 31.823 0.001 0.000 0.654 167 V HN 0.188 nan 8.190 nan 0.000 0.451 168 K N 0.519 120.929 120.400 0.017 0.000 2.057 168 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 168 K C 2.480 179.091 176.600 0.019 0.000 1.049 168 K CA 1.762 58.059 56.287 0.017 0.000 0.931 168 K CB -0.391 32.117 32.500 0.013 0.000 0.714 168 K HN 0.605 nan 8.250 nan 0.000 0.440 169 S N 1.078 116.790 115.700 0.021 0.000 2.368 169 S HA -0.107 4.363 4.470 -0.000 0.000 0.224 169 S C 2.274 176.886 174.600 0.020 0.000 1.029 169 S CA 1.069 59.281 58.200 0.019 0.000 0.988 169 S CB -0.190 63.022 63.200 0.020 0.000 0.838 169 S HN 0.279 nan 8.310 nan 0.000 0.462 170 A N 1.317 124.152 122.820 0.025 0.000 2.019 170 A HA 0.064 4.384 4.320 -0.000 0.000 0.219 170 A C 2.339 179.941 177.584 0.030 0.000 1.164 170 A CA 1.633 53.684 52.037 0.025 0.000 0.644 170 A CB -0.998 18.019 19.000 0.027 0.000 0.805 170 A HN 0.618 nan 8.150 nan 0.000 0.449 171 S N -0.411 115.308 115.700 0.031 0.000 2.481 171 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 171 S C 1.695 176.311 174.600 0.027 0.000 0.996 171 S CA 1.263 59.483 58.200 0.033 0.000 0.942 171 S CB -0.411 62.808 63.200 0.030 0.000 0.768 171 S HN 0.654 nan 8.310 nan 0.000 0.520 172 T N 1.810 116.376 114.554 0.022 0.000 2.946 172 T HA -0.047 4.303 4.350 -0.000 0.000 0.271 172 T C 1.065 175.776 174.700 0.018 0.000 1.104 172 T CA 1.373 63.483 62.100 0.018 0.000 1.114 172 T CB -0.542 68.334 68.868 0.014 0.000 0.867 172 T HN 0.491 nan 8.240 nan 0.000 0.513 173 L N 0.969 122.205 121.223 0.022 0.000 2.956 173 L HA 0.599 4.939 4.340 -0.000 0.000 0.232 173 L C 0.362 177.247 176.870 0.025 0.000 1.291 173 L CA -0.441 54.412 54.840 0.021 0.000 1.122 173 L CB -0.586 nan 42.059 nan 0.000 1.461 173 L HN -0.006 nan 8.230 nan 0.000 0.470 174 K N 0.000 120.415 120.400 0.024 0.000 2.780 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 174 K CA 0.000 56.302 56.287 0.024 0.000 0.838 174 K CB 0.000 32.517 32.500 0.028 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543