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 2wwo_1_A DATA FIRST_RESID 4 DATA SEQUENCE NDKASMTVKI NESLPQGNGK ALGTVTVTET AYGLLFTPHL TGLAPGIHGF DATA SEQUENCE HLHEKPScAP GMKDGKAVPA LAAGGHLDPN KTGVHLGPYN DKGHLGDLPG DATA SEQUENCE LVVNADGTAT YPVLAPRLKS LSEVKQHALM IHAGGDNYSD HPMPLGGGGA DATA SEQUENCE RMAcGVIE 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.506 175.510 -0.006 0.000 1.280 4 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 4 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 5 D N 1.047 121.441 120.400 -0.010 0.000 2.457 5 D HA 0.642 5.281 4.640 -0.000 0.000 0.240 5 D C -0.304 175.987 176.300 -0.015 0.000 1.041 5 D CA -0.058 53.935 54.000 -0.011 0.000 0.861 5 D CB 2.445 43.239 40.800 -0.010 0.000 1.394 5 D HN 0.462 nan 8.370 nan 0.000 0.473 6 K N -0.281 120.110 120.400 -0.016 0.000 2.435 6 K HA 0.828 5.148 4.320 -0.000 0.000 0.251 6 K C -0.348 176.238 176.600 -0.023 0.000 0.954 6 K CA -0.731 55.544 56.287 -0.021 0.000 0.820 6 K CB 1.493 33.979 32.500 -0.023 0.000 1.292 6 K HN 0.607 nan 8.250 nan 0.000 0.436 7 A N 0.735 123.539 122.820 -0.026 0.000 2.511 7 A HA 0.543 4.863 4.320 -0.000 0.000 0.242 7 A C 0.416 177.979 177.584 -0.036 0.000 1.069 7 A CA 0.813 52.833 52.037 -0.028 0.000 0.763 7 A CB -0.246 18.737 19.000 -0.028 0.000 1.001 7 A HN 1.412 nan 8.150 nan 0.000 0.498 8 S N 1.270 116.950 115.700 -0.033 0.000 2.537 8 S HA 0.765 5.235 4.470 -0.000 0.000 0.270 8 S C -0.731 173.850 174.600 -0.033 0.000 1.142 8 S CA -0.270 57.907 58.200 -0.039 0.000 0.870 8 S CB 0.895 64.078 63.200 -0.028 0.000 1.112 8 S HN 1.454 nan 8.310 nan 0.000 0.466 9 M N 1.320 120.897 119.600 -0.038 0.000 2.682 9 M HA 0.656 5.136 4.480 -0.000 0.000 0.272 9 M C -1.570 174.722 176.300 -0.014 0.000 1.232 9 M CA -0.534 54.751 55.300 -0.024 0.000 0.849 9 M CB 1.709 34.295 32.600 -0.023 0.000 1.695 9 M HN 0.427 nan 8.290 nan 0.000 0.481 10 T N 1.493 116.048 114.554 0.002 0.000 2.885 10 T HA 0.755 5.104 4.350 -0.000 0.000 0.285 10 T C -1.024 173.698 174.700 0.037 0.000 1.019 10 T CA -0.569 61.544 62.100 0.022 0.000 1.010 10 T CB 2.011 70.886 68.868 0.012 0.000 1.022 10 T HN 0.543 nan 8.240 nan 0.000 0.466 11 V N 2.607 122.561 119.914 0.066 0.000 2.588 11 V HA 0.566 4.686 4.120 -0.000 0.000 0.304 11 V C -0.214 175.927 176.094 0.079 0.000 1.042 11 V CA -1.130 61.215 62.300 0.074 0.000 0.877 11 V CB 1.796 33.682 31.823 0.106 0.000 0.996 11 V HN 0.654 nan 8.190 nan 0.000 0.425 12 K N 4.448 124.882 120.400 0.057 0.000 2.205 12 K HA 0.550 4.870 4.320 -0.000 0.000 0.279 12 K C -0.874 175.758 176.600 0.054 0.000 1.027 12 K CA -0.278 56.039 56.287 0.050 0.000 0.932 12 K CB 0.680 33.198 32.500 0.030 0.000 1.032 12 K HN 0.524 nan 8.250 nan 0.000 0.466 13 I N 4.062 124.664 120.570 0.054 0.000 2.404 13 I HA 0.350 4.520 4.170 -0.000 0.000 0.293 13 I C -0.500 175.631 176.117 0.023 0.000 0.992 13 I CA -0.746 60.582 61.300 0.047 0.000 1.149 13 I CB 1.513 39.550 38.000 0.062 0.000 1.315 13 I HN 0.625 nan 8.210 nan 0.000 0.446 14 N N 4.198 122.905 118.700 0.011 0.000 2.269 14 N HA 0.245 4.985 4.740 -0.000 0.000 0.304 14 N C -0.399 175.103 175.510 -0.013 0.000 1.072 14 N CA -0.665 52.385 53.050 -0.001 0.000 0.802 14 N CB 2.137 40.623 38.487 -0.002 0.000 1.348 14 N HN 0.506 nan 8.380 nan 0.000 0.484 15 E N 0.219 120.408 120.200 -0.018 0.000 2.534 15 E HA -0.015 4.335 4.350 -0.000 0.000 0.264 15 E C -0.542 176.041 176.600 -0.028 0.000 0.981 15 E CA 0.696 57.080 56.400 -0.026 0.000 0.948 15 E CB 0.467 30.155 29.700 -0.021 0.000 0.934 15 E HN 0.328 nan 8.360 nan 0.000 0.459 16 S N 4.129 119.806 115.700 -0.038 0.000 2.448 16 S HA 0.356 4.825 4.470 -0.000 0.000 0.320 16 S C -0.330 174.252 174.600 -0.031 0.000 1.071 16 S CA -0.646 57.530 58.200 -0.040 0.000 1.113 16 S CB 0.331 63.494 63.200 -0.062 0.000 0.972 16 S HN 0.320 nan 8.310 nan 0.000 0.465 17 L N 3.710 124.919 121.223 -0.023 0.000 2.313 17 L HA 0.456 4.796 4.340 -0.000 0.000 0.268 17 L C -1.707 175.154 176.870 -0.015 0.000 1.010 17 L CA -2.711 52.120 54.840 -0.016 0.000 0.814 17 L CB 1.058 43.110 42.059 -0.012 0.000 1.304 17 L HN 0.275 nan 8.230 nan 0.000 0.441 18 P HA -0.201 nan 4.420 nan 0.000 0.216 18 P C 1.268 178.563 177.300 -0.008 0.000 1.150 18 P CA 1.065 64.160 63.100 -0.008 0.000 0.837 18 P CB 0.228 31.925 31.700 -0.005 0.000 0.786 19 Q N -0.693 119.103 119.800 -0.007 0.000 2.172 19 Q HA 0.115 4.455 4.340 -0.000 0.000 0.200 19 Q C 0.896 176.892 176.000 -0.007 0.000 0.964 19 Q CA 1.481 57.281 55.803 -0.006 0.000 0.855 19 Q CB -0.057 28.678 28.738 -0.005 0.000 0.918 19 Q HN 0.196 nan 8.270 nan 0.000 0.444 20 G N -0.386 108.409 108.800 -0.010 0.000 2.441 20 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.222 20 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.222 20 G C -1.550 173.342 174.900 -0.012 0.000 1.254 20 G CA -0.652 44.442 45.100 -0.010 0.000 0.959 20 G HN 0.145 nan 8.290 nan 0.000 0.474 21 N N 0.853 119.546 118.700 -0.011 0.000 2.513 21 N HA 0.515 5.255 4.740 -0.000 0.000 0.268 21 N C 0.775 176.280 175.510 -0.010 0.000 1.180 21 N CA 0.789 53.833 53.050 -0.011 0.000 0.948 21 N CB 1.361 39.843 38.487 -0.008 0.000 1.083 21 N HN 0.900 nan 8.380 nan 0.000 0.455 22 G N 0.951 109.745 108.800 -0.011 0.000 2.695 22 G HA2 0.247 4.207 3.960 -0.000 0.000 0.213 22 G HA3 0.247 4.207 3.960 -0.000 0.000 0.213 22 G C -0.416 174.480 174.900 -0.007 0.000 1.406 22 G CA -0.492 44.602 45.100 -0.010 0.000 1.049 22 G HN 0.454 nan 8.290 nan 0.000 0.573 23 K N 0.112 120.508 120.400 -0.007 0.000 2.518 23 K HA 0.350 4.669 4.320 -0.000 0.000 0.276 23 K C 0.401 176.999 176.600 -0.004 0.000 0.974 23 K CA 0.158 56.442 56.287 -0.005 0.000 0.986 23 K CB 0.551 33.048 32.500 -0.005 0.000 0.901 23 K HN 0.480 nan 8.250 nan 0.000 0.497 24 A N 3.004 125.824 122.820 0.000 0.000 2.440 24 A HA 0.173 4.493 4.320 -0.000 0.000 0.251 24 A C 0.665 178.252 177.584 0.005 0.000 1.089 24 A CA -0.239 51.800 52.037 0.004 0.000 0.779 24 A CB -0.029 18.974 19.000 0.006 0.000 1.022 24 A HN 0.784 nan 8.150 nan 0.000 0.492 25 L N 1.976 123.204 121.223 0.008 0.000 2.731 25 L HA 0.430 4.769 4.340 -0.000 0.000 0.240 25 L C 1.201 178.085 176.870 0.023 0.000 1.120 25 L CA 0.605 55.450 54.840 0.007 0.000 0.913 25 L CB -0.193 41.862 42.059 -0.006 0.000 1.213 25 L HN 1.107 nan 8.230 nan 0.000 0.515 26 G N 0.519 109.339 108.800 0.033 0.000 2.255 26 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.216 26 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.216 26 G C -0.512 174.429 174.900 0.069 0.000 1.307 26 G CA -0.212 44.919 45.100 0.051 0.000 1.162 26 G HN 0.107 nan 8.290 nan 0.000 0.494 27 T N -3.060 111.559 114.554 0.108 0.000 2.864 27 T HA 0.793 5.143 4.350 -0.000 0.000 0.289 27 T C -1.067 173.753 174.700 0.200 0.000 1.082 27 T CA -0.274 61.903 62.100 0.127 0.000 1.009 27 T CB 2.087 71.005 68.868 0.084 0.000 1.234 27 T HN 1.562 nan 8.240 nan 0.000 0.526 28 V N 1.113 121.150 119.914 0.204 0.000 2.577 28 V HA 0.553 4.672 4.120 -0.000 0.000 0.303 28 V C -0.164 176.054 176.094 0.207 0.000 1.042 28 V CA -0.734 61.717 62.300 0.252 0.000 0.872 28 V CB 2.084 34.105 31.823 0.331 0.000 0.998 28 V HN 1.155 nan 8.190 nan 0.000 0.423 29 T N 4.277 118.954 114.554 0.205 0.000 2.767 29 T HA 0.531 4.881 4.350 -0.000 0.000 0.288 29 T C -0.256 174.439 174.700 -0.008 0.000 0.963 29 T CA -0.279 61.882 62.100 0.103 0.000 1.019 29 T CB 1.359 70.308 68.868 0.134 0.000 0.923 29 T HN 0.382 nan 8.240 nan 0.000 0.468 30 V N 4.350 124.196 119.914 -0.114 0.000 2.347 30 V HA 0.490 4.610 4.120 -0.000 0.000 0.280 30 V C 0.259 176.222 176.094 -0.219 0.000 1.021 30 V CA -0.635 61.461 62.300 -0.340 0.000 0.847 30 V CB 1.390 32.949 31.823 -0.440 0.000 0.990 30 V HN 0.943 nan 8.190 nan 0.000 0.444 31 T N 4.009 118.436 114.554 -0.212 0.000 2.848 31 T HA 0.372 4.722 4.350 -0.000 0.000 0.285 31 T C -0.338 174.302 174.700 -0.100 0.000 0.995 31 T CA -0.583 61.450 62.100 -0.111 0.000 0.970 31 T CB 1.582 70.417 68.868 -0.055 0.000 0.976 31 T HN 0.710 nan 8.240 nan 0.000 0.441 32 E N 2.407 122.565 120.200 -0.070 0.000 2.324 32 E HA 0.353 4.702 4.350 -0.000 0.000 0.271 32 E C 0.505 177.088 176.600 -0.028 0.000 1.028 32 E CA -0.239 56.133 56.400 -0.047 0.000 0.890 32 E CB 0.668 30.342 29.700 -0.042 0.000 1.004 32 E HN 0.675 nan 8.360 nan 0.000 0.431 33 T N -0.848 113.699 114.554 -0.011 0.000 2.927 33 T HA 0.512 4.862 4.350 -0.000 0.000 0.286 33 T C 0.863 175.520 174.700 -0.071 0.000 1.040 33 T CA -0.387 61.711 62.100 -0.003 0.000 1.010 33 T CB 1.601 70.516 68.868 0.077 0.000 1.177 33 T HN 0.304 nan 8.240 nan 0.000 0.546 34 A N -0.406 122.306 122.820 -0.180 0.000 2.248 34 A HA 0.163 4.482 4.320 -0.000 0.000 0.210 34 A C 0.912 178.106 177.584 -0.649 0.000 1.174 34 A CA 0.655 52.435 52.037 -0.427 0.000 0.750 34 A CB -1.069 17.588 19.000 -0.572 0.000 0.780 34 A HN 0.847 nan 8.150 nan 0.000 0.478 35 Y N -1.288 119.019 120.300 0.013 0.000 2.588 35 Y HA 0.443 4.993 4.550 -0.000 0.000 0.247 35 Y C 1.252 177.173 175.900 0.035 0.000 1.157 35 Y CA 0.186 58.299 58.100 0.022 0.000 1.215 35 Y CB 0.594 39.068 38.460 0.023 0.000 1.245 35 Y HN 0.460 nan 8.280 nan 0.000 0.534 36 G N 0.323 109.184 108.800 0.102 0.000 2.384 36 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.668 36 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.668 36 G C -1.291 173.656 174.900 0.078 0.000 1.280 36 G CA -1.232 43.923 45.100 0.092 0.000 0.992 36 G HN -0.004 nan 8.290 nan 0.000 0.512 37 L N 0.199 121.469 121.223 0.078 0.000 2.360 37 L HA 0.476 4.816 4.340 -0.000 0.000 0.276 37 L C 0.373 177.277 176.870 0.057 0.000 1.121 37 L CA -0.520 54.321 54.840 0.002 0.000 0.845 37 L CB 1.013 43.047 42.059 -0.042 0.000 1.143 37 L HN 0.558 nan 8.230 nan 0.000 0.452 38 L N 4.424 125.623 121.223 -0.039 0.000 2.282 38 L HA 0.446 4.785 4.340 -0.000 0.000 0.288 38 L C -0.818 176.011 176.870 -0.069 0.000 1.033 38 L CA 0.234 55.104 54.840 0.050 0.000 0.807 38 L CB 0.883 42.966 42.059 0.039 0.000 1.209 38 L HN 0.170 nan 8.230 nan 0.000 0.423 39 F N 3.120 123.130 119.950 0.100 0.000 2.361 39 F HA 0.430 4.957 4.527 -0.000 0.000 0.364 39 F C 0.477 176.337 175.800 0.099 0.000 1.120 39 F CA -0.456 57.631 58.000 0.146 0.000 1.102 39 F CB 1.301 40.471 39.000 0.284 0.000 1.183 39 F HN 0.350 nan 8.300 nan 0.000 0.476 40 T N 5.614 120.270 114.554 0.170 0.000 2.801 40 T HA 0.346 4.696 4.350 -0.000 0.000 0.306 40 T C -2.640 172.043 174.700 -0.028 0.000 1.020 40 T CA -1.668 60.452 62.100 0.032 0.000 0.948 40 T CB 1.013 69.881 68.868 0.000 0.000 0.962 40 T HN 0.129 nan 8.240 nan 0.000 0.465 41 P HA 0.275 nan 4.420 nan 0.000 0.278 41 P C -0.584 176.504 177.300 -0.352 0.000 1.238 41 P CA -0.535 62.507 63.100 -0.096 0.000 0.794 41 P CB 0.586 32.227 31.700 -0.097 0.000 0.955 42 H N 2.523 121.616 119.070 0.037 0.000 2.429 42 H HA 0.373 4.928 4.556 -0.000 0.000 0.231 42 H C -0.482 174.856 175.328 0.017 0.000 1.416 42 H CA -0.185 55.879 56.048 0.025 0.000 1.443 42 H CB 0.260 30.038 29.762 0.026 0.000 1.591 42 H HN 0.257 nan 8.280 nan 0.000 0.507 43 L N 1.439 122.700 121.223 0.062 0.000 2.341 43 L HA 0.525 4.865 4.340 -0.000 0.000 0.267 43 L C 0.491 177.369 176.870 0.013 0.000 1.009 43 L CA -0.792 54.067 54.840 0.031 0.000 0.819 43 L CB 2.506 44.559 42.059 -0.009 0.000 1.323 43 L HN 0.371 nan 8.230 nan 0.000 0.425 44 T N -2.637 111.921 114.554 0.007 0.000 2.901 44 T HA 0.643 4.993 4.350 -0.000 0.000 0.293 44 T C 0.441 175.133 174.700 -0.013 0.000 1.084 44 T CA -0.047 62.054 62.100 0.001 0.000 1.008 44 T CB 1.860 70.734 68.868 0.011 0.000 1.170 44 T HN 1.046 nan 8.240 nan 0.000 0.509 45 G N 0.663 109.456 108.800 -0.013 0.000 2.198 45 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.257 45 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.257 45 G C -0.286 174.593 174.900 -0.035 0.000 1.042 45 G CA 0.304 45.394 45.100 -0.017 0.000 0.791 45 G HN 0.909 nan 8.290 nan 0.000 0.502 46 L N -0.123 121.073 121.223 -0.045 0.000 2.334 46 L HA 0.789 5.129 4.340 -0.000 0.000 0.273 46 L C 1.048 177.914 176.870 -0.007 0.000 1.013 46 L CA -0.853 53.936 54.840 -0.084 0.000 0.816 46 L CB 1.875 43.830 42.059 -0.173 0.000 1.278 46 L HN 0.306 nan 8.230 nan 0.000 0.431 47 A N 3.404 126.248 122.820 0.041 0.000 2.545 47 A HA 0.319 4.638 4.320 -0.000 0.000 0.253 47 A C -2.257 175.457 177.584 0.217 0.000 1.074 47 A CA -0.819 51.302 52.037 0.140 0.000 0.760 47 A CB -0.829 18.290 19.000 0.198 0.000 1.005 47 A HN 0.384 nan 8.150 nan 0.000 0.506 48 P HA 0.307 nan 4.420 nan 0.000 0.264 48 P C 0.835 178.157 177.300 0.037 0.000 1.179 48 P CA 1.795 64.934 63.100 0.064 0.000 0.763 48 P CB 0.489 32.202 31.700 0.022 0.000 0.806 49 G N 1.687 110.486 108.800 -0.001 0.000 2.318 49 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.367 49 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.367 49 G C -1.486 173.330 174.900 -0.141 0.000 1.260 49 G CA -0.846 44.191 45.100 -0.105 0.000 1.055 49 G HN 0.458 nan 8.290 nan 0.000 0.484 50 I N 1.843 122.266 120.570 -0.245 0.000 2.339 50 I HA 0.425 4.594 4.170 -0.000 0.000 0.290 50 I C -0.120 175.821 176.117 -0.293 0.000 0.994 50 I CA -0.720 60.471 61.300 -0.181 0.000 1.191 50 I CB 1.488 39.412 38.000 -0.126 0.000 1.343 50 I HN 0.403 nan 8.210 nan 0.000 0.458 51 H N 4.277 123.327 119.070 -0.034 0.000 2.495 51 H HA 0.305 4.861 4.556 -0.000 0.000 0.348 51 H C 0.282 175.632 175.328 0.038 0.000 1.113 51 H CA -0.765 55.287 56.048 0.006 0.000 1.195 51 H CB 2.020 31.780 29.762 -0.002 0.000 1.521 51 H HN 0.757 nan 8.280 nan 0.000 0.509 52 G N 1.608 110.517 108.800 0.183 0.000 2.287 52 G HA2 0.070 4.030 3.960 -0.000 0.000 0.235 52 G HA3 0.070 4.030 3.960 -0.000 0.000 0.235 52 G C -0.912 173.977 174.900 -0.020 0.000 1.258 52 G CA 0.291 45.437 45.100 0.076 0.000 0.884 52 G HN 0.386 nan 8.290 nan 0.000 0.518 53 F N 3.121 122.661 119.950 -0.684 0.000 2.941 53 F HA 0.451 4.978 4.527 -0.000 0.000 0.359 53 F C -0.549 174.902 175.800 -0.582 0.000 1.231 53 F CA -1.158 56.572 58.000 -0.449 0.000 1.089 53 F CB 0.948 39.829 39.000 -0.199 0.000 1.407 53 F HN 0.669 nan 8.300 nan 0.000 0.538 54 H N 4.196 123.187 119.070 -0.131 0.000 2.980 54 H HA 0.607 5.163 4.556 -0.000 0.000 0.367 54 H C -1.198 174.011 175.328 -0.198 0.000 1.206 54 H CA -1.182 54.695 56.048 -0.284 0.000 1.126 54 H CB 1.996 31.477 29.762 -0.468 0.000 1.838 54 H HN 0.392 nan 8.280 nan 0.000 0.552 55 L N 2.892 124.040 121.223 -0.124 0.000 2.281 55 L HA 0.277 4.616 4.340 -0.000 0.000 0.285 55 L C 0.096 176.978 176.870 0.020 0.000 1.074 55 L CA -0.261 54.559 54.840 -0.035 0.000 0.817 55 L CB 0.286 42.281 42.059 -0.105 0.000 1.168 55 L HN 0.537 nan 8.230 nan 0.000 0.434 56 H N 2.343 121.432 119.070 0.033 0.000 2.502 56 H HA 0.164 4.719 4.556 -0.000 0.000 0.338 56 H C 0.245 175.630 175.328 0.096 0.000 1.155 56 H CA -0.892 55.205 56.048 0.082 0.000 1.237 56 H CB 2.234 32.070 29.762 0.123 0.000 1.534 56 H HN 0.608 nan 8.280 nan 0.000 0.523 57 E N 1.838 122.137 120.200 0.165 0.000 2.065 57 E HA -0.157 4.193 4.350 -0.000 0.000 0.201 57 E C -0.040 176.743 176.600 0.305 0.000 1.016 57 E CA 1.537 58.051 56.400 0.189 0.000 0.818 57 E CB 0.136 29.897 29.700 0.101 0.000 0.749 57 E HN 0.509 nan 8.360 nan 0.000 0.453 58 K N 0.702 121.219 120.400 0.195 0.000 2.110 58 K HA 0.233 4.552 4.320 -0.000 0.000 0.263 58 K C -2.332 174.317 176.600 0.083 0.000 0.975 58 K CA -1.860 54.496 56.287 0.114 0.000 0.895 58 K CB 1.058 33.603 32.500 0.074 0.000 1.060 58 K HN -0.180 nan 8.250 nan 0.000 0.448 59 P HA 0.000 nan 4.420 nan 0.000 0.261 59 P C -0.860 176.444 177.300 0.006 0.000 1.650 59 P CA 0.306 63.402 63.100 -0.006 0.000 0.846 59 P CB 0.096 31.767 31.700 -0.048 0.000 1.758 60 S N -0.995 114.716 115.700 0.019 0.000 2.540 60 S HA 0.346 4.816 4.470 -0.000 0.000 0.275 60 S C 0.216 174.815 174.600 -0.000 0.000 1.123 60 S CA -0.480 57.725 58.200 0.008 0.000 0.907 60 S CB 0.752 63.956 63.200 0.006 0.000 1.081 60 S HN 0.091 nan 8.310 nan 0.000 0.476 61 c N 3.585 122.179 118.600 -0.010 0.000 2.884 61 c HA 0.647 5.217 4.570 -0.000 0.000 0.287 61 c C 1.344 175.417 174.090 -0.028 0.000 1.310 61 c CA -0.037 56.276 56.329 -0.027 0.000 1.725 61 c CB -1.633 40.863 42.510 -0.023 0.000 2.060 61 c HN 0.884 nan 8.230 nan 0.000 0.618 62 A N 2.239 125.049 122.820 -0.017 0.000 2.386 62 A HA 0.515 4.835 4.320 -0.000 0.000 0.248 62 A C -2.325 175.249 177.584 -0.017 0.000 1.082 62 A CA -0.596 51.432 52.037 -0.014 0.000 0.789 62 A CB -0.162 18.834 19.000 -0.008 0.000 1.025 62 A HN 0.221 nan 8.150 nan 0.000 0.490 63 P HA 0.291 nan 4.420 nan 0.000 0.269 63 P C 0.226 177.521 177.300 -0.008 0.000 1.217 63 P CA 0.470 63.562 63.100 -0.014 0.000 0.783 63 P CB 0.651 32.345 31.700 -0.010 0.000 0.898 64 G N 0.800 109.596 108.800 -0.006 0.000 2.563 64 G HA2 0.604 4.564 3.960 -0.000 0.000 0.302 64 G HA3 0.604 4.564 3.960 -0.000 0.000 0.302 64 G C -1.433 173.467 174.900 -0.000 0.000 1.301 64 G CA -0.552 44.548 45.100 -0.001 0.000 0.965 64 G HN 0.298 nan 8.290 nan 0.000 0.480 65 M N 1.122 120.723 119.600 0.001 0.000 2.233 65 M HA 0.589 5.069 4.480 -0.000 0.000 0.355 65 M C -0.035 176.267 176.300 0.003 0.000 1.191 65 M CA -0.574 54.727 55.300 0.002 0.000 1.101 65 M CB 1.535 34.136 32.600 0.001 0.000 1.592 65 M HN 0.393 nan 8.290 nan 0.000 0.461 66 K N 3.050 123.452 120.400 0.003 0.000 2.616 66 K HA 0.297 4.617 4.320 -0.000 0.000 0.255 66 K C -1.223 175.379 176.600 0.003 0.000 0.995 66 K CA -0.389 55.900 56.287 0.003 0.000 0.860 66 K CB 0.597 33.100 32.500 0.005 0.000 1.264 66 K HN 0.898 nan 8.250 nan 0.000 0.451 67 D N 2.630 123.032 120.400 0.003 0.000 2.837 67 D HA -0.198 4.442 4.640 -0.000 0.000 0.230 67 D C 0.724 177.025 176.300 0.002 0.000 1.152 67 D CA 2.422 56.424 54.000 0.002 0.000 0.736 67 D CB -1.239 39.563 40.800 0.003 0.000 1.084 67 D HN 1.700 nan 8.370 nan 0.000 0.429 68 G N -0.824 107.977 108.800 0.002 0.000 2.143 68 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.249 68 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.249 68 G C 0.147 175.048 174.900 0.002 0.000 0.981 68 G CA 0.670 45.771 45.100 0.002 0.000 0.665 68 G HN 0.320 nan 8.290 nan 0.000 0.528 69 K N -0.084 120.317 120.400 0.002 0.000 2.316 69 K HA 0.758 5.078 4.320 -0.000 0.000 0.251 69 K C 0.025 176.626 176.600 0.001 0.000 0.934 69 K CA -0.212 56.076 56.287 0.002 0.000 0.802 69 K CB 2.046 34.548 32.500 0.003 0.000 1.171 69 K HN 0.692 nan 8.250 nan 0.000 0.426 70 A N 2.431 125.250 122.820 -0.000 0.000 2.376 70 A HA 0.325 4.645 4.320 -0.000 0.000 0.298 70 A C -0.012 177.571 177.584 -0.002 0.000 1.271 70 A CA -0.497 51.539 52.037 -0.002 0.000 0.926 70 A CB -0.309 18.689 19.000 -0.003 0.000 1.141 70 A HN 0.357 nan 8.150 nan 0.000 0.539 71 V N 5.962 125.874 119.914 -0.002 0.000 2.406 71 V HA 0.212 4.332 4.120 -0.000 0.000 0.272 71 V C -2.160 173.927 176.094 -0.012 0.000 1.043 71 V CA -1.605 60.693 62.300 -0.003 0.000 0.915 71 V CB 1.044 32.868 31.823 0.001 0.000 0.988 71 V HN 0.695 nan 8.190 nan 0.000 0.466 72 P HA 0.109 nan 4.420 nan 0.000 0.264 72 P C 0.648 177.918 177.300 -0.050 0.000 1.193 72 P CA 0.922 64.004 63.100 -0.031 0.000 0.763 72 P CB 0.604 32.284 31.700 -0.033 0.000 0.810 73 A N 2.507 125.295 122.820 -0.053 0.000 2.910 73 A HA -0.244 4.075 4.320 -0.000 0.000 0.267 73 A C 1.263 178.806 177.584 -0.069 0.000 1.310 73 A CA 1.111 53.103 52.037 -0.075 0.000 0.934 73 A CB -2.452 16.472 19.000 -0.126 0.000 1.057 73 A HN 0.555 nan 8.150 nan 0.000 0.742 74 L N -1.005 120.196 121.223 -0.036 0.000 2.265 74 L HA 0.137 4.477 4.340 -0.000 0.000 0.215 74 L C 2.456 179.328 176.870 0.002 0.000 1.117 74 L CA 2.645 57.478 54.840 -0.012 0.000 0.782 74 L CB -0.669 41.390 42.059 -0.001 0.000 0.914 74 L HN 0.842 nan 8.230 nan 0.000 0.441 75 A N -0.838 121.979 122.820 -0.004 0.000 2.172 75 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 75 A C 2.294 179.891 177.584 0.022 0.000 1.154 75 A CA 1.028 53.069 52.037 0.008 0.000 0.701 75 A CB -0.780 18.221 19.000 0.002 0.000 0.789 75 A HN 0.487 nan 8.150 nan 0.000 0.465 76 A N -1.019 121.811 122.820 0.016 0.000 2.209 76 A HA 0.421 4.741 4.320 -0.000 0.000 0.212 76 A C 1.685 179.352 177.584 0.138 0.000 1.158 76 A CA 1.311 53.381 52.037 0.056 0.000 0.742 76 A CB -1.188 17.806 19.000 -0.009 0.000 0.790 76 A HN 1.962 nan 8.150 nan 0.000 0.472 77 G N -1.538 107.331 108.800 0.116 0.000 2.601 77 G HA2 0.113 4.073 3.960 -0.000 0.000 0.261 77 G HA3 0.113 4.073 3.960 -0.000 0.000 0.261 77 G C 0.633 175.670 174.900 0.228 0.000 1.289 77 G CA -0.126 45.050 45.100 0.126 0.000 0.920 77 G HN 1.411 nan 8.290 nan 0.000 0.571 78 G N -2.061 106.788 108.800 0.083 0.000 2.535 78 G HA2 0.561 4.521 3.960 -0.000 0.000 0.282 78 G HA3 0.561 4.521 3.960 -0.000 0.000 0.282 78 G C 0.043 174.798 174.900 -0.242 0.000 1.350 78 G CA 0.014 45.070 45.100 -0.073 0.000 1.039 78 G HN 0.900 nan 8.290 nan 0.000 0.509 79 H N -1.053 117.643 119.070 -0.623 0.000 2.815 79 H HA 0.085 4.641 4.556 -0.000 0.000 0.350 79 H C 0.212 175.254 175.328 -0.478 0.000 1.080 79 H CA -0.966 54.639 56.048 -0.739 0.000 1.433 79 H CB 1.414 30.651 29.762 -0.874 0.000 1.432 79 H HN 0.212 nan 8.280 nan 0.000 0.592 80 L N 3.274 124.367 121.223 -0.218 0.000 2.584 80 L HA -0.052 4.288 4.340 -0.000 0.000 0.272 80 L C -0.155 176.639 176.870 -0.126 0.000 1.195 80 L CA 0.696 55.420 54.840 -0.193 0.000 0.920 80 L CB -0.063 41.823 42.059 -0.288 0.000 1.173 80 L HN 0.661 nan 8.230 nan 0.000 0.489 81 D N 5.732 126.087 120.400 -0.075 0.000 2.846 81 D HA 0.333 4.973 4.640 -0.000 0.000 0.279 81 D C -1.985 174.322 176.300 0.010 0.000 1.222 81 D CA -1.007 53.003 54.000 0.017 0.000 0.769 81 D CB 0.885 41.740 40.800 0.091 0.000 1.299 81 D HN 0.298 nan 8.370 nan 0.000 0.537 82 P HA -0.046 nan 4.420 nan 0.000 0.218 82 P C 0.811 178.118 177.300 0.012 0.000 1.148 82 P CA 0.749 63.851 63.100 0.003 0.000 0.822 82 P CB 0.345 32.043 31.700 -0.003 0.000 0.784 83 N N -1.393 117.315 118.700 0.013 0.000 2.461 83 N HA -0.038 4.702 4.740 -0.000 0.000 0.188 83 N C -0.008 175.513 175.510 0.018 0.000 1.134 83 N CA 0.197 53.255 53.050 0.012 0.000 0.878 83 N CB -0.446 38.045 38.487 0.005 0.000 0.972 83 N HN -0.146 nan 8.380 nan 0.000 0.456 84 K N -0.823 119.595 120.400 0.029 0.000 3.096 84 K HA -0.165 4.155 4.320 -0.000 0.000 0.266 84 K C 1.386 178.006 176.600 0.034 0.000 1.043 84 K CA 1.036 57.344 56.287 0.035 0.000 0.758 84 K CB -2.928 29.585 32.500 0.022 0.000 1.260 84 K HN 0.760 nan 8.250 nan 0.000 0.481 85 T N -3.304 111.273 114.554 0.038 0.000 2.867 85 T HA 0.070 4.419 4.350 -0.000 0.000 0.268 85 T C 1.951 176.649 174.700 -0.004 0.000 1.057 85 T CA 1.543 63.642 62.100 -0.001 0.000 1.136 85 T CB -0.235 68.606 68.868 -0.045 0.000 0.874 85 T HN 1.932 nan 8.240 nan 0.000 0.466 86 G N 0.348 109.185 108.800 0.062 0.000 2.168 86 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.257 86 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.257 86 G C 0.059 174.959 174.900 -0.000 0.000 0.997 86 G CA 0.263 45.417 45.100 0.090 0.000 0.708 86 G HN 1.006 nan 8.290 nan 0.000 0.520 87 V N -0.583 119.173 119.914 -0.264 0.000 2.925 87 V HA 0.686 4.806 4.120 -0.000 0.000 0.311 87 V C -0.461 175.154 176.094 -0.799 0.000 1.104 87 V CA -0.995 61.088 62.300 -0.362 0.000 0.954 87 V CB 2.148 33.858 31.823 -0.187 0.000 1.022 87 V HN 0.507 nan 8.190 nan 0.000 0.427 88 H N 5.334 124.103 119.070 -0.502 0.000 2.641 88 H HA 0.564 5.120 4.556 -0.001 0.000 0.295 88 H C 0.045 175.279 175.328 -0.156 0.000 1.070 88 H CA -0.067 55.794 56.048 -0.312 0.000 1.257 88 H CB 1.040 30.779 29.762 -0.039 0.000 1.393 88 H HN 0.542 nan 8.280 nan 0.000 0.464 89 L N 4.373 125.348 121.223 -0.415 0.000 3.135 89 L HA 0.374 4.714 4.340 -0.000 0.000 0.279 89 L C 0.947 177.640 176.870 -0.295 0.000 1.200 89 L CA 0.292 54.987 54.840 -0.242 0.000 1.016 89 L CB 0.340 42.303 42.059 -0.160 0.000 1.391 89 L HN 0.974 nan 8.230 nan 0.000 0.588 90 G N 1.425 109.909 108.800 -0.528 0.000 2.760 90 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.246 90 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.246 90 G C -2.361 172.161 174.900 -0.630 0.000 1.359 90 G CA -0.257 44.458 45.100 -0.643 0.000 0.861 90 G HN 0.005 nan 8.290 nan 0.000 0.541 91 P HA 0.084 nan 4.420 nan 0.000 0.241 91 P C 0.535 177.494 177.300 -0.568 0.000 1.191 91 P CA 1.286 63.943 63.100 -0.739 0.000 0.771 91 P CB -0.078 31.059 31.700 -0.939 0.000 0.929 92 Y N -1.321 118.840 120.300 -0.231 0.000 2.584 92 Y HA 0.346 4.895 4.550 -0.000 0.000 0.254 92 Y C 0.713 176.555 175.900 -0.096 0.000 1.177 92 Y CA -0.868 57.155 58.100 -0.129 0.000 1.216 92 Y CB 0.298 38.696 38.460 -0.105 0.000 1.172 92 Y HN -0.086 nan 8.280 nan 0.000 0.529 93 N N 0.778 119.455 118.700 -0.038 0.000 2.480 93 N HA 0.087 4.827 4.740 -0.000 0.000 0.289 93 N C -0.360 175.114 175.510 -0.061 0.000 1.073 93 N CA -0.227 52.802 53.050 -0.034 0.000 0.885 93 N CB 1.263 39.722 38.487 -0.046 0.000 1.421 93 N HN 0.073 nan 8.380 nan 0.000 0.503 94 D N 2.127 122.508 120.400 -0.032 0.000 2.371 94 D HA -0.001 4.638 4.640 -0.000 0.000 0.221 94 D C 0.564 176.837 176.300 -0.044 0.000 0.986 94 D CA 0.788 54.768 54.000 -0.034 0.000 0.899 94 D CB 0.596 41.388 40.800 -0.013 0.000 0.902 94 D HN 0.573 nan 8.370 nan 0.000 0.530 95 K N 0.080 120.448 120.400 -0.054 0.000 2.426 95 K HA 0.155 4.475 4.320 -0.000 0.000 0.193 95 K C 1.177 177.720 176.600 -0.096 0.000 1.028 95 K CA -0.047 56.206 56.287 -0.057 0.000 1.047 95 K CB 1.001 33.475 32.500 -0.044 0.000 0.821 95 K HN -0.029 nan 8.250 nan 0.000 0.513 96 G N -0.418 108.300 108.800 -0.136 0.000 3.016 96 G HA2 0.206 4.166 3.960 -0.000 0.000 0.270 96 G HA3 0.206 4.166 3.960 -0.000 0.000 0.270 96 G C -1.215 173.586 174.900 -0.165 0.000 1.352 96 G CA -0.816 44.144 45.100 -0.235 0.000 1.060 96 G HN 0.199 nan 8.290 nan 0.000 0.538 97 H N -0.151 118.867 119.070 -0.087 0.000 3.192 97 H HA -0.055 4.500 4.556 -0.000 0.000 0.295 97 H C 1.417 176.672 175.328 -0.122 0.000 0.943 97 H CA -0.398 55.602 56.048 -0.080 0.000 1.416 97 H CB 1.098 30.843 29.762 -0.029 0.000 1.434 97 H HN 0.283 nan 8.280 nan 0.000 0.565 98 L N 3.923 125.158 121.223 0.020 0.000 2.261 98 L HA -0.056 4.284 4.340 -0.000 0.000 0.216 98 L C 2.210 179.029 176.870 -0.085 0.000 1.114 98 L CA 1.921 56.734 54.840 -0.045 0.000 0.777 98 L CB -0.449 41.583 42.059 -0.045 0.000 0.910 98 L HN 0.802 nan 8.230 nan 0.000 0.440 99 G N -1.639 107.100 108.800 -0.102 0.000 2.920 99 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.208 99 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.208 99 G C 0.052 174.830 174.900 -0.204 0.000 1.159 99 G CA -0.123 44.875 45.100 -0.171 0.000 0.784 99 G HN 0.341 nan 8.290 nan 0.000 0.535 100 D N 0.987 121.282 120.400 -0.174 0.000 2.382 100 D HA 0.313 4.953 4.640 -0.000 0.000 0.259 100 D C 0.517 176.678 176.300 -0.232 0.000 1.224 100 D CA 0.410 54.303 54.000 -0.178 0.000 0.894 100 D CB 1.269 41.893 40.800 -0.294 0.000 1.127 100 D HN 0.117 nan 8.370 nan 0.000 0.487 101 L N 3.423 124.531 121.223 -0.192 0.000 2.313 101 L HA 0.521 4.861 4.340 -0.000 0.000 0.268 101 L C -2.197 174.595 176.870 -0.129 0.000 1.010 101 L CA -2.376 52.301 54.840 -0.270 0.000 0.814 101 L CB 1.195 42.943 42.059 -0.519 0.000 1.304 101 L HN 0.054 nan 8.230 nan 0.000 0.441 102 P HA 0.035 nan 4.420 nan 0.000 0.269 102 P C -0.157 177.326 177.300 0.305 0.000 1.215 102 P CA -0.201 62.960 63.100 0.102 0.000 0.780 102 P CB 0.351 32.155 31.700 0.173 0.000 0.898 103 G N 1.808 110.834 108.800 0.376 0.000 2.321 103 G HA2 0.153 4.113 3.960 -0.000 0.000 0.237 103 G HA3 0.153 4.113 3.960 -0.000 0.000 0.237 103 G C -0.444 174.519 174.900 0.105 0.000 1.282 103 G CA -0.207 45.023 45.100 0.217 0.000 0.886 103 G HN 0.507 nan 8.290 nan 0.000 0.528 104 L N 3.670 124.866 121.223 -0.045 0.000 2.410 104 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 104 L C 0.156 176.979 176.870 -0.077 0.000 1.144 104 L CA -0.004 54.666 54.840 -0.285 0.000 0.863 104 L CB 1.181 42.838 42.059 -0.670 0.000 1.140 104 L HN 0.228 nan 8.230 nan 0.000 0.463 105 V N 6.507 126.393 119.914 -0.047 0.000 2.383 105 V HA 0.350 4.470 4.120 -0.000 0.000 0.275 105 V C -0.103 175.979 176.094 -0.019 0.000 1.036 105 V CA -0.584 61.687 62.300 -0.049 0.000 0.889 105 V CB 1.399 33.121 31.823 -0.168 0.000 0.985 105 V HN 0.530 nan 8.190 nan 0.000 0.459 106 V N 5.724 125.646 119.914 0.014 0.000 2.384 106 V HA 0.385 4.505 4.120 -0.000 0.000 0.287 106 V C 0.304 176.402 176.094 0.008 0.000 1.020 106 V CA -0.994 61.322 62.300 0.028 0.000 0.850 106 V CB 1.544 33.428 31.823 0.101 0.000 0.987 106 V HN 0.860 nan 8.190 nan 0.000 0.436 107 N N 3.044 121.744 118.700 0.001 0.000 2.297 107 N HA 0.101 4.841 4.740 -0.000 0.000 0.232 107 N C 1.363 176.874 175.510 0.003 0.000 1.311 107 N CA 0.448 53.497 53.050 -0.002 0.000 0.897 107 N CB 0.791 39.281 38.487 0.005 0.000 1.137 107 N HN 0.751 nan 8.380 nan 0.000 0.449 108 A N 0.354 123.173 122.820 -0.002 0.000 2.070 108 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 108 A C 1.152 178.739 177.584 0.005 0.000 1.159 108 A CA 1.697 53.734 52.037 0.000 0.000 0.656 108 A CB -0.394 18.604 19.000 -0.004 0.000 0.800 108 A HN 0.766 nan 8.150 nan 0.000 0.453 109 D N -2.327 118.077 120.400 0.006 0.000 2.328 109 D HA 0.280 4.920 4.640 -0.000 0.000 0.226 109 D C 1.136 177.441 176.300 0.008 0.000 1.066 109 D CA 0.815 54.820 54.000 0.008 0.000 0.861 109 D CB -0.557 40.248 40.800 0.008 0.000 0.912 109 D HN 0.708 nan 8.370 nan 0.000 0.521 110 G N 0.172 108.978 108.800 0.010 0.000 2.176 110 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.253 110 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.253 110 G C 0.502 175.401 174.900 -0.001 0.000 0.979 110 G CA 0.567 45.671 45.100 0.008 0.000 0.641 110 G HN 0.803 nan 8.290 nan 0.000 0.530 111 T N -1.451 113.105 114.554 0.002 0.000 2.899 111 T HA 0.796 5.146 4.350 -0.000 0.000 0.284 111 T C 0.088 174.783 174.700 -0.008 0.000 1.004 111 T CA 0.451 62.551 62.100 -0.000 0.000 1.043 111 T CB 2.247 71.122 68.868 0.011 0.000 1.013 111 T HN 1.762 nan 8.240 nan 0.000 0.518 112 A N 1.524 124.332 122.820 -0.021 0.000 2.330 112 A HA 0.700 5.019 4.320 -0.000 0.000 0.313 112 A C 0.876 178.433 177.584 -0.044 0.000 1.124 112 A CA -0.348 51.668 52.037 -0.034 0.000 0.774 112 A CB 1.211 20.163 19.000 -0.080 0.000 1.198 112 A HN 1.168 nan 8.150 nan 0.000 0.465 113 T N -1.376 113.167 114.554 -0.019 0.000 3.029 113 T HA 0.144 4.494 4.350 -0.000 0.000 0.256 113 T C 0.217 174.905 174.700 -0.021 0.000 0.914 113 T CA 0.115 62.177 62.100 -0.062 0.000 0.880 113 T CB -0.653 68.202 68.868 -0.021 0.000 1.246 113 T HN 0.527 nan 8.240 nan 0.000 0.523 114 Y N 5.240 125.498 120.300 -0.071 0.000 2.605 114 Y HA 0.392 4.942 4.550 -0.000 0.000 0.336 114 Y C -2.660 173.225 175.900 -0.024 0.000 1.111 114 Y CA -2.377 55.701 58.100 -0.037 0.000 1.422 114 Y CB 0.353 38.800 38.460 -0.022 0.000 1.193 114 Y HN 0.053 nan 8.280 nan 0.000 0.526 115 P HA 0.103 nan 4.420 nan 0.000 0.271 115 P C -1.291 175.893 177.300 -0.194 0.000 1.216 115 P CA -0.062 62.917 63.100 -0.202 0.000 0.776 115 P CB 0.914 32.497 31.700 -0.195 0.000 0.881 116 V N 1.966 121.932 119.914 0.088 0.000 2.588 116 V HA 0.609 4.728 4.120 -0.000 0.000 0.304 116 V C -0.884 175.371 176.094 0.269 0.000 1.042 116 V CA -1.188 61.227 62.300 0.192 0.000 0.877 116 V CB 1.679 33.666 31.823 0.274 0.000 0.996 116 V HN 0.311 nan 8.190 nan 0.000 0.425 117 L N 5.023 126.383 121.223 0.228 0.000 2.289 117 L HA 0.902 5.241 4.340 -0.000 0.000 0.285 117 L C 0.416 177.437 176.870 0.251 0.000 1.049 117 L CA -0.017 54.969 54.840 0.243 0.000 0.804 117 L CB 1.305 43.471 42.059 0.177 0.000 1.195 117 L HN 1.069 nan 8.230 nan 0.000 0.428 118 A N 7.233 130.213 122.820 0.267 0.000 2.511 118 A HA 0.566 4.886 4.320 -0.000 0.000 0.340 118 A C -1.883 175.796 177.584 0.158 0.000 1.396 118 A CA -1.161 50.974 52.037 0.164 0.000 0.887 118 A CB 0.001 19.087 19.000 0.144 0.000 1.145 118 A HN 0.709 nan 8.150 nan 0.000 0.497 119 P HA -0.168 nan 4.420 nan 0.000 0.222 119 P C 1.088 178.450 177.300 0.103 0.000 1.147 119 P CA 0.957 64.149 63.100 0.154 0.000 0.790 119 P CB 0.229 32.037 31.700 0.179 0.000 0.780 120 R N -0.826 119.716 120.500 0.069 0.000 2.193 120 R HA 0.112 4.452 4.340 -0.000 0.000 0.213 120 R C 0.945 177.267 176.300 0.037 0.000 1.055 120 R CA 0.300 56.422 56.100 0.036 0.000 0.995 120 R CB -0.384 29.914 30.300 -0.004 0.000 0.893 120 R HN 0.250 nan 8.270 nan 0.000 0.459 121 L N 1.362 122.620 121.223 0.059 0.000 2.276 121 L HA 0.188 4.528 4.340 -0.000 0.000 0.286 121 L C 0.865 177.768 176.870 0.054 0.000 1.061 121 L CA -0.384 54.493 54.840 0.061 0.000 0.807 121 L CB 1.313 43.434 42.059 0.103 0.000 1.177 121 L HN -0.149 nan 8.230 nan 0.000 0.429 122 K N 0.820 121.238 120.400 0.031 0.000 2.329 122 K HA 0.190 4.510 4.320 -0.000 0.000 0.198 122 K C 0.516 177.117 176.600 0.001 0.000 1.085 122 K CA 0.359 56.655 56.287 0.015 0.000 0.961 122 K CB 0.609 33.113 32.500 0.007 0.000 0.971 122 K HN 0.651 nan 8.250 nan 0.000 0.502 123 S N -0.387 115.316 115.700 0.005 0.000 2.570 123 S HA 0.410 4.879 4.470 -0.000 0.000 0.286 123 S C 1.026 175.625 174.600 -0.002 0.000 1.099 123 S CA -0.800 57.397 58.200 -0.005 0.000 0.913 123 S CB 1.533 64.732 63.200 -0.003 0.000 1.085 123 S HN 0.006 nan 8.310 nan 0.000 0.480 124 L N 1.888 123.102 121.223 -0.015 0.000 2.129 124 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 124 L C 2.881 179.762 176.870 0.018 0.000 1.087 124 L CA 1.727 56.560 54.840 -0.012 0.000 0.757 124 L CB -0.875 41.170 42.059 -0.024 0.000 0.896 124 L HN 0.988 nan 8.230 nan 0.000 0.434 125 S N -0.917 114.795 115.700 0.019 0.000 2.465 125 S HA -0.202 4.267 4.470 -0.000 0.000 0.241 125 S C 1.554 176.192 174.600 0.064 0.000 1.000 125 S CA 1.145 59.364 58.200 0.032 0.000 0.964 125 S CB -0.290 62.923 63.200 0.022 0.000 0.763 125 S HN 0.545 nan 8.310 nan 0.000 0.512 126 E N 0.491 120.731 120.200 0.067 0.000 2.385 126 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 126 E C 1.778 178.462 176.600 0.141 0.000 1.013 126 E CA 0.846 57.297 56.400 0.086 0.000 0.866 126 E CB 0.325 30.053 29.700 0.048 0.000 0.832 126 E HN 0.682 nan 8.360 nan 0.000 0.500 127 V N -2.036 117.972 119.914 0.157 0.000 3.645 127 V HA 0.212 4.331 4.120 -0.000 0.000 0.275 127 V C 0.482 176.729 176.094 0.255 0.000 1.356 127 V CA -0.329 62.104 62.300 0.221 0.000 1.051 127 V CB -0.002 31.919 31.823 0.163 0.000 0.828 127 V HN -0.111 nan 8.190 nan 0.000 0.441 128 K N 1.393 121.881 120.400 0.146 0.000 2.382 128 K HA 0.297 4.617 4.320 -0.000 0.000 0.275 128 K C 0.324 176.868 176.600 -0.093 0.000 1.009 128 K CA 0.168 56.480 56.287 0.042 0.000 0.970 128 K CB 0.184 32.691 32.500 0.011 0.000 0.934 128 K HN 0.224 nan 8.250 nan 0.000 0.479 129 Q N 0.903 120.623 119.800 -0.133 0.000 2.503 129 Q HA -0.215 4.124 4.340 -0.000 0.000 0.267 129 Q C -0.830 174.868 176.000 -0.502 0.000 1.030 129 Q CA 1.239 56.882 55.803 -0.267 0.000 1.041 129 Q CB -1.740 26.827 28.738 -0.286 0.000 1.406 129 Q HN 0.673 nan 8.270 nan 0.000 0.524 130 H N -1.779 117.313 119.070 0.036 0.000 2.907 130 H HA 0.743 5.299 4.556 -0.000 0.000 0.361 130 H C -0.246 175.113 175.328 0.051 0.000 1.194 130 H CA -0.295 55.781 56.048 0.047 0.000 1.152 130 H CB 1.643 31.434 29.762 0.049 0.000 1.867 130 H HN 0.141 nan 8.280 nan 0.000 0.561 131 A N 1.637 124.580 122.820 0.204 0.000 2.290 131 A HA 0.355 4.674 4.320 -0.000 0.000 0.310 131 A C -0.567 177.082 177.584 0.109 0.000 1.202 131 A CA -0.525 51.584 52.037 0.120 0.000 0.837 131 A CB 0.278 19.323 19.000 0.075 0.000 1.139 131 A HN 0.359 nan 8.150 nan 0.000 0.509 132 L N 3.103 124.366 121.223 0.067 0.000 2.283 132 L HA 0.573 4.912 4.340 -0.000 0.000 0.287 132 L C -0.212 176.665 176.870 0.012 0.000 1.073 132 L CA 0.069 54.917 54.840 0.014 0.000 0.822 132 L CB 0.563 42.659 42.059 0.062 0.000 1.186 132 L HN 0.769 nan 8.230 nan 0.000 0.436 133 M N 5.764 125.362 119.600 -0.004 0.000 2.436 133 M HA 0.581 5.061 4.480 -0.000 0.000 0.331 133 M C -1.165 175.181 176.300 0.076 0.000 1.135 133 M CA -0.098 55.184 55.300 -0.030 0.000 0.987 133 M CB 1.400 33.924 32.600 -0.127 0.000 1.687 133 M HN 0.427 nan 8.290 nan 0.000 0.445 134 I N 4.691 125.263 120.570 0.004 0.000 2.410 134 I HA 0.333 4.503 4.170 -0.000 0.000 0.286 134 I C -0.393 175.698 176.117 -0.044 0.000 1.009 134 I CA -0.719 60.622 61.300 0.069 0.000 1.111 134 I CB 1.103 39.115 38.000 0.020 0.000 1.262 134 I HN 0.602 nan 8.210 nan 0.000 0.443 135 H N 3.568 122.701 119.070 0.103 0.000 2.495 135 H HA 0.351 4.907 4.556 -0.000 0.000 0.350 135 H C 0.755 176.200 175.328 0.194 0.000 1.202 135 H CA -0.317 55.814 56.048 0.139 0.000 1.322 135 H CB 2.018 31.894 29.762 0.190 0.000 1.544 135 H HN 0.730 nan 8.280 nan 0.000 0.565 136 A N 2.230 125.224 122.820 0.290 0.000 1.929 136 A HA 0.059 4.378 4.320 -0.000 0.000 0.216 136 A C 1.473 179.205 177.584 0.247 0.000 1.176 136 A CA 1.163 53.353 52.037 0.256 0.000 0.628 136 A CB -0.558 18.529 19.000 0.146 0.000 0.816 136 A HN 0.688 nan 8.150 nan 0.000 0.444 137 G N -1.724 107.187 108.800 0.185 0.000 2.543 137 G HA2 0.474 4.434 3.960 -0.000 0.000 0.290 137 G HA3 0.474 4.434 3.960 -0.000 0.000 0.290 137 G C 0.533 175.451 174.900 0.030 0.000 1.310 137 G CA -0.044 45.095 45.100 0.065 0.000 1.025 137 G HN 0.577 nan 8.290 nan 0.000 0.502 138 G N -1.749 107.027 108.800 -0.040 0.000 2.630 138 G HA2 0.457 4.417 3.960 -0.000 0.000 0.223 138 G HA3 0.457 4.417 3.960 -0.000 0.000 0.223 138 G C -1.174 173.726 174.900 -0.001 0.000 1.434 138 G CA -0.053 45.014 45.100 -0.055 0.000 1.057 138 G HN 0.558 nan 8.290 nan 0.000 0.570 139 D N -0.743 119.629 120.400 -0.047 0.000 2.452 139 D HA 0.093 4.733 4.640 -0.000 0.000 0.226 139 D C 0.016 176.134 176.300 -0.304 0.000 1.366 139 D CA -0.619 53.370 54.000 -0.017 0.000 0.986 139 D CB 0.651 41.574 40.800 0.204 0.000 1.420 139 D HN 0.277 nan 8.370 nan 0.000 0.583 140 N N 3.341 121.932 118.700 -0.182 0.000 2.314 140 N HA -0.042 4.698 4.740 -0.000 0.000 0.200 140 N C 0.056 175.496 175.510 -0.117 0.000 1.135 140 N CA -0.124 52.776 53.050 -0.250 0.000 0.835 140 N CB -0.564 37.869 38.487 -0.089 0.000 0.989 140 N HN 0.634 nan 8.380 nan 0.000 0.478 141 Y N -1.247 119.138 120.300 0.142 0.000 3.589 141 Y HA -0.299 4.251 4.550 -0.000 0.000 0.218 141 Y C 0.252 176.184 175.900 0.053 0.000 1.234 141 Y CA 0.394 58.523 58.100 0.049 0.000 1.576 141 Y CB -2.057 36.388 38.460 -0.026 0.000 1.487 141 Y HN 0.342 nan 8.280 nan 0.000 0.616 142 S N -0.918 114.963 115.700 0.301 0.000 2.570 142 S HA 0.371 4.841 4.470 -0.000 0.000 0.270 142 S C 0.041 174.692 174.600 0.084 0.000 1.149 142 S CA -0.797 57.501 58.200 0.162 0.000 0.837 142 S CB 1.566 64.847 63.200 0.135 0.000 1.124 142 S HN 0.180 nan 8.310 nan 0.000 0.465 143 D N 1.136 121.448 120.400 -0.147 0.000 2.340 143 D HA 0.163 4.803 4.640 -0.000 0.000 0.220 143 D C -0.409 175.613 176.300 -0.464 0.000 1.039 143 D CA 0.687 54.496 54.000 -0.317 0.000 0.866 143 D CB -0.001 40.570 40.800 -0.382 0.000 0.913 143 D HN 0.556 nan 8.370 nan 0.000 0.523 144 H N -1.191 117.895 119.070 0.028 0.000 2.572 144 H HA 0.253 4.809 4.556 -0.000 0.000 0.359 144 H C -1.741 173.594 175.328 0.011 0.000 1.134 144 H CA -1.754 54.302 56.048 0.013 0.000 1.187 144 H CB 1.770 31.539 29.762 0.012 0.000 1.597 144 H HN -0.255 nan 8.280 nan 0.000 0.524 145 P HA -0.021 nan 4.420 nan 0.000 0.236 145 P C -0.266 177.064 177.300 0.050 0.000 1.177 145 P CA 0.995 64.154 63.100 0.099 0.000 0.773 145 P CB 0.583 32.313 31.700 0.051 0.000 0.878 146 M N -0.587 119.019 119.600 0.009 0.000 2.602 146 M HA 0.442 4.922 4.480 -0.000 0.000 0.312 146 M C -2.821 173.433 176.300 -0.077 0.000 1.181 146 M CA -3.140 52.143 55.300 -0.028 0.000 0.910 146 M CB 1.508 34.092 32.600 -0.027 0.000 1.723 146 M HN -0.381 nan 8.290 nan 0.000 0.459 147 P HA 0.273 nan 4.420 nan 0.000 0.271 147 P C -0.040 177.134 177.300 -0.209 0.000 1.218 147 P CA -0.164 62.852 63.100 -0.139 0.000 0.780 147 P CB 0.296 31.929 31.700 -0.112 0.000 0.901 148 L N 1.023 122.066 121.223 -0.300 0.000 3.843 148 L HA -0.300 4.040 4.340 -0.000 0.000 0.411 148 L C 1.196 177.607 176.870 -0.765 0.000 1.205 148 L CA 0.675 55.105 54.840 -0.683 0.000 0.945 148 L CB -2.650 39.073 42.059 -0.560 0.000 1.929 148 L HN 0.871 nan 8.230 nan 0.000 0.934 149 G N -1.727 106.871 108.800 -0.337 0.000 2.179 149 G HA2 0.004 3.963 3.960 -0.000 0.000 0.260 149 G HA3 0.004 3.963 3.960 -0.000 0.000 0.260 149 G C 1.095 175.960 174.900 -0.057 0.000 0.977 149 G CA 0.509 45.577 45.100 -0.052 0.000 0.641 149 G HN 1.937 nan 8.290 nan 0.000 0.533 150 G N -1.081 107.659 108.800 -0.101 0.000 2.137 150 G HA2 0.117 4.077 3.960 -0.000 0.000 0.237 150 G HA3 0.117 4.077 3.960 -0.000 0.000 0.237 150 G C 1.905 176.780 174.900 -0.042 0.000 1.002 150 G CA 1.084 46.149 45.100 -0.058 0.000 0.702 150 G HN 1.935 nan 8.290 nan 0.000 0.515 151 G N -0.033 108.713 108.800 -0.090 0.000 2.450 151 G HA2 0.369 4.329 3.960 -0.000 0.000 0.220 151 G HA3 0.369 4.329 3.960 -0.000 0.000 0.220 151 G C 2.013 176.967 174.900 0.090 0.000 1.130 151 G CA 1.746 46.799 45.100 -0.078 0.000 0.760 151 G HN 2.186 nan 8.290 nan 0.000 0.557 152 G N 0.095 108.934 108.800 0.065 0.000 2.596 152 G HA2 0.120 4.080 3.960 -0.000 0.000 0.295 152 G HA3 0.120 4.080 3.960 -0.000 0.000 0.295 152 G C 0.684 175.743 174.900 0.266 0.000 1.240 152 G CA 0.902 46.077 45.100 0.126 0.000 0.985 152 G HN 1.529 nan 8.290 nan 0.000 0.555 153 A N 0.215 123.148 122.820 0.187 0.000 2.406 153 A HA 0.604 4.924 4.320 -0.000 0.000 0.243 153 A C 0.936 178.586 177.584 0.110 0.000 1.082 153 A CA 0.737 52.857 52.037 0.138 0.000 0.786 153 A CB 0.163 19.205 19.000 0.070 0.000 1.029 153 A HN 0.834 nan 8.150 nan 0.000 0.495 154 R N 1.030 121.504 120.500 -0.044 0.000 2.254 154 R HA 0.400 4.740 4.340 -0.000 0.000 0.318 154 R C 0.002 176.230 176.300 -0.120 0.000 1.031 154 R CA -0.102 55.858 56.100 -0.235 0.000 0.905 154 R CB 0.787 30.918 30.300 -0.282 0.000 1.050 154 R HN 0.837 nan 8.270 nan 0.000 0.456 155 M N -0.342 119.189 119.600 -0.114 0.000 2.279 155 M HA 0.470 4.950 4.480 -0.000 0.000 0.306 155 M C -0.213 176.043 176.300 -0.074 0.000 0.965 155 M CA -0.061 55.198 55.300 -0.067 0.000 1.038 155 M CB 1.349 33.929 32.600 -0.034 0.000 1.636 155 M HN 0.411 nan 8.290 nan 0.000 0.574 156 A N -0.358 122.408 122.820 -0.090 0.000 2.589 156 A HA 0.805 5.125 4.320 -0.000 0.000 0.296 156 A C -1.414 176.137 177.584 -0.056 0.000 1.062 156 A CA -0.760 51.239 52.037 -0.063 0.000 0.686 156 A CB 1.246 20.211 19.000 -0.058 0.000 1.282 156 A HN 0.589 nan 8.150 nan 0.000 0.404 157 c N 0.464 119.046 118.600 -0.031 0.000 3.239 157 c HA 0.936 5.506 4.570 -0.000 0.000 0.329 157 c C -0.091 174.005 174.090 0.009 0.000 1.252 157 c CA 0.624 56.938 56.329 -0.025 0.000 1.323 157 c CB 1.177 43.648 42.510 -0.065 0.000 1.663 157 c HN 2.116 nan 8.230 nan 0.000 0.487 158 G N 2.486 111.303 108.800 0.028 0.000 2.719 158 G HA2 0.597 4.557 3.960 -0.000 0.000 0.298 158 G HA3 0.597 4.557 3.960 -0.000 0.000 0.298 158 G C -1.634 173.293 174.900 0.045 0.000 1.411 158 G CA -0.300 44.825 45.100 0.041 0.000 0.991 158 G HN 0.949 nan 8.290 nan 0.000 0.509 159 V N 2.946 122.881 119.914 0.035 0.000 2.432 159 V HA 0.269 4.389 4.120 -0.000 0.000 0.271 159 V C 0.579 176.699 176.094 0.042 0.000 1.046 159 V CA -0.383 61.938 62.300 0.036 0.000 0.945 159 V CB 0.989 32.823 31.823 0.017 0.000 0.992 159 V HN 0.571 nan 8.190 nan 0.000 0.471 160 I N 5.387 125.991 120.570 0.057 0.000 2.471 160 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 160 I C 0.643 176.775 176.117 0.025 0.000 1.079 160 I CA 0.707 62.042 61.300 0.057 0.000 1.398 160 I CB 0.213 38.267 38.000 0.091 0.000 1.403 160 I HN 0.904 nan 8.210 nan 0.000 0.530 161 E N 0.000 120.211 120.200 0.019 0.000 2.725 161 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 161 E CA 0.000 56.402 56.400 0.004 0.000 0.976 161 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440