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 2qbh_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N 0.603 115.157 114.554 0.000 0.000 2.923 2 T HA 0.291 4.641 4.350 0.000 0.000 0.309 2 T C 1.462 176.162 174.700 0.000 0.000 1.059 2 T CA 0.319 62.419 62.100 0.000 0.000 1.133 2 T CB 0.410 69.278 68.868 0.000 0.000 1.053 2 T HN 1.104 nan 8.240 nan 0.000 0.530 3 V N 3.487 123.402 119.914 0.000 0.000 2.226 3 V HA -0.368 3.752 4.120 0.000 0.000 0.254 3 V C 2.691 178.785 176.094 0.000 0.000 1.065 3 V CA 2.674 64.974 62.300 0.000 0.000 1.039 3 V CB -1.523 30.300 31.823 0.000 0.000 0.653 3 V HN 0.929 nan 8.190 nan 0.000 0.450 4 N N -0.151 118.549 118.700 0.000 0.000 2.089 4 N HA -0.270 4.470 4.740 0.000 0.000 0.198 4 N C 1.835 177.346 175.510 0.000 0.000 1.017 4 N CA 2.113 55.163 53.050 0.000 0.000 0.880 4 N CB -0.456 38.031 38.487 0.000 0.000 1.042 4 N HN 0.631 nan 8.380 nan 0.000 0.446 5 Q N 0.057 119.857 119.800 0.000 0.000 2.029 5 Q HA -0.178 4.162 4.340 0.000 0.000 0.209 5 Q C 2.152 178.152 176.000 0.000 0.000 0.999 5 Q CA 1.501 57.304 55.803 0.000 0.000 0.857 5 Q CB -0.416 28.322 28.738 0.000 0.000 0.926 5 Q HN 0.439 nan 8.270 nan 0.000 0.415 6 L N 0.125 121.349 121.223 0.000 0.000 2.079 6 L HA -0.196 4.144 4.340 0.000 0.000 0.210 6 L C 2.433 179.304 176.870 0.001 0.000 1.081 6 L CA 0.767 55.607 54.840 0.001 0.000 0.752 6 L CB -0.726 41.333 42.059 0.000 0.000 0.896 6 L HN 0.125 nan 8.230 nan 0.000 0.433 7 V N -0.054 119.860 119.914 0.001 0.000 2.380 7 V HA -0.307 3.813 4.120 0.000 0.000 0.251 7 V C 2.502 178.597 176.094 0.001 0.000 1.063 7 V CA 1.902 64.203 62.300 0.001 0.000 1.055 7 V CB -0.759 31.064 31.823 0.001 0.000 0.657 7 V HN 0.466 nan 8.190 nan 0.000 0.455 8 R N -0.510 119.990 120.500 0.001 0.000 2.189 8 R HA 0.128 4.468 4.340 0.000 0.000 0.203 8 R C 0.612 176.913 176.300 0.001 0.000 1.012 8 R CA 0.353 56.454 56.100 0.001 0.000 1.015 8 R CB 0.211 30.512 30.300 0.001 0.000 0.938 8 R HN 0.187 nan 8.270 nan 0.000 0.472 9 K N 0.466 120.867 120.400 0.001 0.000 2.814 9 K HA 0.283 4.603 4.320 0.000 0.000 0.205 9 K C -2.713 173.887 176.600 0.001 0.000 1.093 9 K CA -2.171 54.117 56.287 0.001 0.000 1.035 9 K CB 1.363 33.863 32.500 0.001 0.000 1.220 9 K HN -0.181 nan 8.250 nan 0.000 0.576 10 P HA -0.001 nan 4.420 nan 0.000 0.273 10 P C -0.573 176.728 177.300 0.001 0.000 1.248 10 P CA -0.166 62.935 63.100 0.001 0.000 0.817 10 P CB 0.524 32.224 31.700 0.001 0.000 0.995 11 R N 0.413 120.913 120.500 0.001 0.000 2.316 11 R HA 0.415 4.755 4.340 0.000 0.000 0.314 11 R C -0.102 176.198 176.300 0.001 0.000 1.069 11 R CA -0.291 55.809 56.100 0.001 0.000 0.959 11 R CB -0.160 30.140 30.300 0.000 0.000 0.987 11 R HN 0.459 nan 8.270 nan 0.000 0.446 12 A N 5.264 128.085 122.820 0.001 0.000 2.409 12 A HA 0.236 4.556 4.320 0.000 0.000 0.267 12 A C 0.934 178.518 177.584 0.001 0.000 1.127 12 A CA -0.494 51.544 52.037 0.001 0.000 0.795 12 A CB 0.470 19.471 19.000 0.001 0.000 1.061 12 A HN 0.602 nan 8.150 nan 0.000 0.502 13 R N 1.927 122.428 120.500 0.001 0.000 1.240 13 R HA 0.221 4.561 4.340 0.000 0.000 0.091 13 R C 0.409 176.710 176.300 0.001 0.000 0.586 13 R CA 0.816 56.917 56.100 0.001 0.000 1.956 13 R CB -0.735 29.566 30.300 0.001 0.000 0.524 13 R HN 0.892 nan 8.270 nan 0.000 0.749 14 K N -1.092 119.309 120.400 0.002 0.000 3.417 14 K HA 0.056 4.376 4.320 0.000 0.000 0.375 14 K C -1.035 175.566 176.600 0.003 0.000 1.013 14 K CA -0.032 56.256 56.287 0.002 0.000 0.769 14 K CB 0.268 32.768 32.500 0.001 0.000 1.443 14 K HN 0.242 nan 8.250 nan 0.000 0.474 15 V N -2.253 117.663 119.914 0.003 0.000 3.301 15 V HA 0.540 4.660 4.120 0.000 0.000 0.477 15 V C 0.306 176.403 176.094 0.004 0.000 1.564 15 V CA -0.312 61.991 62.300 0.004 0.000 1.946 15 V CB 0.338 32.164 31.823 0.006 0.000 1.281 15 V HN 0.988 nan 8.190 nan 0.000 0.655 16 A N 2.353 125.174 122.820 0.002 0.000 2.567 16 A HA 0.304 4.624 4.320 0.000 0.000 0.263 16 A C 0.940 178.525 177.584 0.000 0.000 1.030 16 A CA 0.746 52.783 52.037 -0.000 0.000 0.833 16 A CB -0.172 18.826 19.000 -0.002 0.000 0.924 16 A HN 0.950 nan 8.150 nan 0.000 0.518 17 K N 2.416 122.817 120.400 0.002 0.000 2.233 17 K HA 0.488 4.808 4.320 0.000 0.000 0.239 17 K C 0.487 177.085 176.600 -0.003 0.000 1.064 17 K CA -0.054 56.236 56.287 0.004 0.000 0.884 17 K CB -0.196 32.310 32.500 0.010 0.000 1.166 17 K HN 0.494 nan 8.250 nan 0.000 0.512 18 S N -0.888 114.810 115.700 -0.003 0.000 2.525 18 S HA 0.160 4.630 4.470 0.000 0.000 0.278 18 S C 0.387 174.971 174.600 -0.027 0.000 1.234 18 S CA -0.653 57.539 58.200 -0.014 0.000 1.058 18 S CB -0.015 63.179 63.200 -0.011 0.000 0.983 18 S HN 0.604 nan 8.310 nan 0.000 0.495 19 N N 1.647 120.320 118.700 -0.046 0.000 2.520 19 N HA -0.007 4.733 4.740 0.000 0.000 0.185 19 N C -0.105 175.328 175.510 -0.128 0.000 1.068 19 N CA 0.790 53.797 53.050 -0.071 0.000 0.911 19 N CB 0.124 38.567 38.487 -0.073 0.000 0.961 19 N HN 0.583 nan 8.380 nan 0.000 0.446 20 V N -1.346 118.493 119.914 -0.125 0.000 2.555 20 V HA 0.359 4.479 4.120 0.000 0.000 0.283 20 V C -2.803 173.290 176.094 -0.002 0.000 1.020 20 V CA -1.825 60.351 62.300 -0.206 0.000 0.883 20 V CB 1.694 33.279 31.823 -0.397 0.000 1.030 20 V HN -0.071 nan 8.190 nan 0.000 0.448 21 P HA 0.245 nan 4.420 nan 0.000 0.235 21 P C 0.784 178.053 177.300 -0.052 0.000 1.765 21 P CA 0.284 63.399 63.100 0.025 0.000 1.034 21 P CB 0.795 32.512 31.700 0.029 0.000 1.984 22 A N 2.497 125.341 122.820 0.040 0.000 2.276 22 A HA 0.155 4.475 4.320 0.000 0.000 0.212 22 A C 0.775 178.276 177.584 -0.138 0.000 1.230 22 A CA -0.220 51.802 52.037 -0.025 0.000 0.844 22 A CB -1.001 18.054 19.000 0.092 0.000 0.860 22 A HN 0.453 nan 8.150 nan 0.000 0.486 23 L N -1.794 119.327 121.223 -0.170 0.000 0.673 23 L HA -0.311 4.029 4.340 0.000 0.000 0.358 23 L C 0.638 177.472 176.870 -0.059 0.000 1.020 23 L CA 1.735 56.497 54.840 -0.130 0.000 1.220 23 L CB -0.704 41.244 42.059 -0.186 0.000 0.024 23 L HN 0.828 nan 8.230 nan 0.000 0.124 24 E N 1.724 121.906 120.200 -0.029 0.000 2.609 24 E HA -0.284 4.066 4.350 0.000 0.000 0.253 24 E C 0.924 177.517 176.600 -0.012 0.000 1.237 24 E CA 1.039 57.432 56.400 -0.012 0.000 0.720 24 E CB -1.663 28.031 29.700 -0.009 0.000 1.300 24 E HN 1.974 nan 8.360 nan 0.000 0.420 25 A N -1.576 121.235 122.820 -0.014 0.000 2.748 25 A HA -0.317 4.003 4.320 0.000 0.000 0.297 25 A C 0.584 178.165 177.584 -0.006 0.000 1.508 25 A CA 1.216 53.248 52.037 -0.008 0.000 0.799 25 A CB -2.420 16.578 19.000 -0.004 0.000 1.011 25 A HN 0.544 nan 8.150 nan 0.000 0.500 26 C N 0.805 120.099 119.300 -0.010 0.000 2.527 26 C HA 0.452 4.912 4.460 0.000 0.000 0.396 26 C C 0.587 175.578 174.990 0.002 0.000 1.289 26 C CA -0.313 58.701 59.018 -0.007 0.000 2.047 26 C CB 0.532 28.263 27.740 -0.015 0.000 2.568 26 C HN 0.693 nan 8.230 nan 0.000 0.573 27 P HA -0.072 nan 4.420 nan 0.000 0.222 27 P C -0.146 177.165 177.300 0.018 0.000 1.153 27 P CA 1.552 64.657 63.100 0.010 0.000 0.798 27 P CB 0.353 32.055 31.700 0.003 0.000 0.796 28 Q N -1.110 118.696 119.800 0.011 0.000 2.377 28 Q HA 0.517 4.857 4.340 0.000 0.000 0.279 28 Q C -0.910 175.089 176.000 -0.001 0.000 1.049 28 Q CA -0.835 54.976 55.803 0.013 0.000 0.825 28 Q CB 2.077 30.822 28.738 0.012 0.000 1.401 28 Q HN -0.188 nan 8.270 nan 0.000 0.404 29 K N 1.412 121.807 120.400 -0.009 0.000 2.422 29 K HA 0.469 4.789 4.320 0.000 0.000 0.251 29 K C -0.978 175.612 176.600 -0.017 0.000 0.933 29 K CA -0.754 55.517 56.287 -0.026 0.000 0.798 29 K CB 3.102 35.563 32.500 -0.065 0.000 1.238 29 K HN 0.673 nan 8.250 nan 0.000 0.428 30 R N 0.669 121.164 120.500 -0.009 0.000 2.265 30 R HA 0.463 4.803 4.340 0.000 0.000 0.314 30 R C 0.009 176.309 176.300 0.000 0.000 1.053 30 R CA -0.103 55.997 56.100 -0.000 0.000 0.931 30 R CB 0.727 31.030 30.300 0.005 0.000 1.024 30 R HN 0.773 nan 8.270 nan 0.000 0.457 31 G N 0.987 109.789 108.800 0.004 0.000 2.735 31 G HA2 0.401 4.361 3.960 0.000 0.000 0.301 31 G HA3 0.401 4.361 3.960 0.000 0.000 0.301 31 G C -0.170 174.743 174.900 0.021 0.000 1.279 31 G CA -0.715 44.389 45.100 0.008 0.000 1.019 31 G HN 0.438 nan 8.290 nan 0.000 0.497 32 V N -1.132 118.799 119.914 0.028 0.000 3.635 32 V HA 0.168 4.288 4.120 0.000 0.000 0.266 32 V C 0.906 177.027 176.094 0.046 0.000 1.316 32 V CA 0.298 62.625 62.300 0.046 0.000 1.060 32 V CB -0.253 31.604 31.823 0.056 0.000 0.820 32 V HN 1.057 nan 8.190 nan 0.000 0.447 33 C N 2.779 122.095 119.300 0.026 0.000 2.039 33 C HA -0.183 4.277 4.460 0.000 0.000 0.250 33 C C 1.975 176.959 174.990 -0.009 0.000 0.845 33 C CA 0.808 59.831 59.018 0.008 0.000 3.028 33 C CB -1.471 26.272 27.740 0.005 0.000 1.739 33 C HN 0.849 nan 8.230 nan 0.000 0.311 34 T N 0.368 114.915 114.554 -0.010 0.000 3.055 34 T HA 0.173 4.523 4.350 0.000 0.000 0.265 34 T C 0.572 175.217 174.700 -0.092 0.000 1.111 34 T CA 1.420 63.506 62.100 -0.023 0.000 1.118 34 T CB 0.159 69.032 68.868 0.008 0.000 0.909 34 T HN 1.017 nan 8.240 nan 0.000 0.501 35 R N 0.183 120.603 120.500 -0.134 0.000 2.825 35 R HA 0.473 4.813 4.340 0.000 0.000 0.274 35 R C -2.213 173.912 176.300 -0.292 0.000 1.026 35 R CA -0.335 55.607 56.100 -0.265 0.000 0.867 35 R CB 1.096 31.156 30.300 -0.401 0.000 1.268 35 R HN 0.274 nan 8.270 nan 0.000 0.491 36 V N 0.802 120.518 119.914 -0.329 0.000 2.448 36 V HA 0.740 4.861 4.120 0.000 0.000 0.295 36 V C -1.069 174.867 176.094 -0.264 0.000 1.025 36 V CA -0.484 61.707 62.300 -0.182 0.000 0.859 36 V CB 1.295 33.115 31.823 -0.005 0.000 0.988 36 V HN 0.631 nan 8.190 nan 0.000 0.431 37 Y N 2.411 122.743 120.300 0.053 0.000 2.699 37 Y HA 0.834 5.384 4.550 0.000 0.000 0.326 37 Y C 1.111 177.045 175.900 0.056 0.000 1.141 37 Y CA -0.452 57.675 58.100 0.045 0.000 1.246 37 Y CB 2.251 40.729 38.460 0.031 0.000 1.426 37 Y HN 0.809 nan 8.280 nan 0.000 0.559 38 T N -2.430 112.292 114.554 0.280 0.000 4.205 38 T HA 0.177 4.527 4.350 0.000 0.000 0.219 38 T C -0.497 174.260 174.700 0.096 0.000 0.975 38 T CA -0.722 61.474 62.100 0.159 0.000 1.484 38 T CB -0.973 67.977 68.868 0.136 0.000 0.805 38 T HN 0.668 nan 8.240 nan 0.000 0.616 39 T N 0.439 115.027 114.554 0.056 0.000 2.860 39 T HA 0.498 4.848 4.350 0.000 0.000 0.299 39 T C 0.671 175.361 174.700 -0.015 0.000 1.045 39 T CA -0.167 61.924 62.100 -0.015 0.000 1.071 39 T CB 0.766 69.591 68.868 -0.072 0.000 0.985 39 T HN 0.588 nan 8.240 nan 0.000 0.537 40 T N 0.703 115.240 114.554 -0.027 0.000 2.909 40 T HA 0.522 4.872 4.350 0.000 0.000 0.289 40 T C -1.995 172.678 174.700 -0.045 0.000 1.005 40 T CA -1.482 60.603 62.100 -0.025 0.000 1.084 40 T CB 0.579 69.435 68.868 -0.020 0.000 0.975 40 T HN 0.674 nan 8.240 nan 0.000 0.509 41 P HA 0.220 nan 4.420 nan 0.000 0.288 41 P C 0.102 177.372 177.300 -0.049 0.000 1.291 41 P CA -0.558 62.504 63.100 -0.063 0.000 0.766 41 P CB 0.646 32.311 31.700 -0.058 0.000 1.242 42 K N -0.229 120.141 120.400 -0.049 0.000 2.386 42 K HA 0.050 4.370 4.320 0.000 0.000 0.249 42 K C 1.867 178.450 176.600 -0.028 0.000 1.055 42 K CA -0.077 56.187 56.287 -0.038 0.000 0.930 42 K CB -0.077 32.400 32.500 -0.039 0.000 1.230 42 K HN 0.387 nan 8.250 nan 0.000 0.507 43 K N 1.003 121.389 120.400 -0.023 0.000 2.000 43 K HA -0.191 4.129 4.320 0.000 0.000 0.218 43 K C -0.440 176.152 176.600 -0.014 0.000 1.053 43 K CA 1.589 57.865 56.287 -0.018 0.000 0.946 43 K CB -1.586 30.904 32.500 -0.016 0.000 0.723 43 K HN 0.418 nan 8.250 nan 0.000 0.446 44 P HA -0.174 nan 4.420 nan 0.000 0.215 44 P C -0.155 177.140 177.300 -0.009 0.000 1.157 44 P CA 1.443 64.537 63.100 -0.010 0.000 0.868 44 P CB -0.198 31.497 31.700 -0.009 0.000 0.788 45 N N -0.696 117.997 118.700 -0.012 0.000 2.418 45 N HA 0.340 5.080 4.740 0.000 0.000 0.283 45 N C -0.295 175.209 175.510 -0.010 0.000 1.267 45 N CA -0.424 52.620 53.050 -0.009 0.000 0.975 45 N CB 0.500 38.980 38.487 -0.011 0.000 1.167 45 N HN 0.001 nan 8.380 nan 0.000 0.581 46 S N -0.774 114.923 115.700 -0.006 0.000 2.582 46 S HA 0.640 5.111 4.470 0.000 0.000 0.287 46 S C -1.662 172.941 174.600 0.004 0.000 1.146 46 S CA -0.233 57.964 58.200 -0.004 0.000 0.941 46 S CB 0.655 63.854 63.200 -0.001 0.000 1.115 46 S HN 0.867 nan 8.310 nan 0.000 0.458 47 A N 3.265 126.088 122.820 0.005 0.000 2.696 47 A HA 0.594 4.914 4.320 0.000 0.000 0.296 47 A C -1.913 175.686 177.584 0.023 0.000 1.043 47 A CA -0.597 51.451 52.037 0.018 0.000 0.574 47 A CB -0.062 18.954 19.000 0.027 0.000 1.509 47 A HN 1.095 nan 8.150 nan 0.000 0.670 48 L N 0.273 121.522 121.223 0.044 0.000 3.083 48 L HA 0.372 4.712 4.340 0.000 0.000 0.286 48 L C -0.114 176.812 176.870 0.093 0.000 1.307 48 L CA -0.748 54.127 54.840 0.058 0.000 0.897 48 L CB 0.340 42.436 42.059 0.061 0.000 1.306 48 L HN 0.531 nan 8.230 nan 0.000 0.569 49 R N 1.708 122.259 120.500 0.085 0.000 2.474 49 R HA -0.060 4.280 4.340 0.000 0.000 0.290 49 R C -0.073 176.366 176.300 0.232 0.000 0.918 49 R CA 0.721 56.926 56.100 0.175 0.000 1.130 49 R CB -0.238 29.984 30.300 -0.131 0.000 0.881 49 R HN 0.194 nan 8.270 nan 0.000 0.416 50 K N 2.247 122.861 120.400 0.357 0.000 2.262 50 K HA 0.307 4.627 4.320 0.000 0.000 0.282 50 K C -0.235 176.491 176.600 0.209 0.000 1.066 50 K CA -0.458 55.934 56.287 0.175 0.000 0.901 50 K CB 1.042 33.533 32.500 -0.015 0.000 1.089 50 K HN 0.221 nan 8.250 nan 0.000 0.476 51 V N 0.993 121.015 119.914 0.179 0.000 3.417 51 V HA 0.555 4.675 4.120 0.000 0.000 0.297 51 V C -0.408 175.757 176.094 0.119 0.000 1.271 51 V CA -0.938 61.468 62.300 0.178 0.000 1.012 51 V CB 1.578 33.501 31.823 0.167 0.000 1.241 51 V HN 1.020 nan 8.190 nan 0.000 0.477 52 C N -0.082 119.296 119.300 0.130 0.000 3.198 52 C HA 0.488 4.948 4.460 0.000 0.000 0.438 52 C C -0.760 174.284 174.990 0.090 0.000 0.952 52 C CA -0.993 58.070 59.018 0.076 0.000 1.216 52 C CB 0.158 27.914 27.740 0.027 0.000 1.594 52 C HN 0.953 nan 8.230 nan 0.000 0.598 53 R N 2.753 123.310 120.500 0.096 0.000 2.288 53 R HA 0.599 4.939 4.340 0.000 0.000 0.330 53 R C 0.098 176.421 176.300 0.039 0.000 1.069 53 R CA 0.009 56.170 56.100 0.102 0.000 0.941 53 R CB 0.489 30.889 30.300 0.167 0.000 0.998 53 R HN 0.760 nan 8.270 nan 0.000 0.452 54 V N 3.971 123.904 119.914 0.030 0.000 3.234 54 V HA 0.439 4.559 4.120 0.000 0.000 0.317 54 V C 0.439 176.543 176.094 0.017 0.000 1.081 54 V CA -0.834 61.474 62.300 0.013 0.000 1.037 54 V CB 1.577 33.398 31.823 -0.004 0.000 1.148 54 V HN 0.701 nan 8.190 nan 0.000 0.453 55 R N 1.188 121.700 120.500 0.019 0.000 2.629 55 R HA 0.435 4.775 4.340 0.000 0.000 0.275 55 R C -0.782 175.537 176.300 0.030 0.000 1.719 55 R CA -0.435 55.683 56.100 0.031 0.000 1.472 55 R CB 0.313 30.633 30.300 0.034 0.000 1.237 55 R HN 0.733 nan 8.270 nan 0.000 0.589 56 L N 1.205 122.443 121.223 0.026 0.000 2.453 56 L HA -0.018 4.322 4.340 0.000 0.000 0.274 56 L C 2.152 179.049 176.870 0.045 0.000 1.270 56 L CA 0.358 55.208 54.840 0.016 0.000 0.822 56 L CB 0.061 42.107 42.059 -0.021 0.000 1.091 56 L HN 0.579 nan 8.230 nan 0.000 0.546 57 T N -2.122 112.452 114.554 0.033 0.000 2.812 57 T HA -0.157 4.193 4.350 0.000 0.000 0.264 57 T C 1.463 176.204 174.700 0.068 0.000 1.042 57 T CA 1.062 63.185 62.100 0.039 0.000 1.140 57 T CB -0.538 68.344 68.868 0.023 0.000 0.870 57 T HN 0.783 nan 8.240 nan 0.000 0.445 58 N N 2.680 121.437 118.700 0.094 0.000 2.443 58 N HA 0.091 4.831 4.740 0.000 0.000 0.184 58 N C 1.263 176.918 175.510 0.242 0.000 1.037 58 N CA 0.996 54.142 53.050 0.161 0.000 0.896 58 N CB -1.088 37.495 38.487 0.161 0.000 0.959 58 N HN 0.944 nan 8.380 nan 0.000 0.442 59 G N -0.703 108.235 108.800 0.230 0.000 2.970 59 G HA2 -0.074 3.886 3.960 0.000 0.000 0.249 59 G HA3 -0.074 3.886 3.960 0.000 0.000 0.249 59 G C -1.087 173.853 174.900 0.065 0.000 1.113 59 G CA -0.524 44.647 45.100 0.118 0.000 1.119 59 G HN 0.243 nan 8.290 nan 0.000 0.552 60 F N -0.335 119.594 119.950 -0.036 0.000 2.578 60 F HA 0.546 5.073 4.527 0.000 0.000 0.311 60 F C 0.376 176.147 175.800 -0.049 0.000 1.094 60 F CA -1.140 56.834 58.000 -0.044 0.000 0.923 60 F CB 2.069 41.025 39.000 -0.073 0.000 1.230 60 F HN 0.045 nan 8.300 nan 0.000 0.450 61 E N 2.867 123.128 120.200 0.102 0.000 2.464 61 E HA 0.204 4.555 4.350 0.000 0.000 0.260 61 E C -0.039 176.612 176.600 0.085 0.000 1.318 61 E CA -0.097 56.343 56.400 0.068 0.000 1.571 61 E CB 0.370 30.092 29.700 0.037 0.000 1.525 61 E HN 0.451 nan 8.360 nan 0.000 0.449 62 V N -1.207 118.741 119.914 0.056 0.000 3.403 62 V HA 0.630 4.750 4.120 0.000 0.000 0.305 62 V C 0.521 176.637 176.094 0.037 0.000 1.060 62 V CA -0.540 61.774 62.300 0.023 0.000 1.053 62 V CB 1.358 33.000 31.823 -0.301 0.000 1.198 62 V HN 0.273 nan 8.190 nan 0.000 0.447 63 T N -0.758 113.865 114.554 0.114 0.000 2.888 63 T HA 0.854 5.204 4.350 0.000 0.000 0.288 63 T C -0.348 174.447 174.700 0.159 0.000 1.063 63 T CA -0.063 62.112 62.100 0.124 0.000 1.010 63 T CB 1.457 70.402 68.868 0.129 0.000 1.214 63 T HN 1.970 nan 8.240 nan 0.000 0.533 64 S N 0.063 115.833 115.700 0.117 0.000 2.542 64 S HA 0.496 4.966 4.470 0.000 0.000 0.276 64 S C -1.699 172.958 174.600 0.094 0.000 1.148 64 S CA -1.023 57.238 58.200 0.102 0.000 0.886 64 S CB 1.061 64.328 63.200 0.112 0.000 1.109 64 S HN 0.822 nan 8.310 nan 0.000 0.458 65 Y N 2.063 122.244 120.300 -0.199 0.000 2.309 65 Y HA 0.625 5.175 4.550 0.000 0.000 0.327 65 Y C -0.507 175.414 175.900 0.036 0.000 1.172 65 Y CA -1.375 56.636 58.100 -0.147 0.000 1.280 65 Y CB 0.696 38.965 38.460 -0.318 0.000 1.234 65 Y HN 0.686 nan 8.280 nan 0.000 0.512 66 I N 5.694 126.061 120.570 -0.338 0.000 2.313 66 I HA 0.306 4.476 4.170 0.000 0.000 0.286 66 I C 0.867 176.635 176.117 -0.581 0.000 1.091 66 I CA -0.183 60.898 61.300 -0.365 0.000 1.216 66 I CB 0.350 38.094 38.000 -0.427 0.000 1.434 66 I HN 0.755 nan 8.210 nan 0.000 0.487 67 G N 3.588 112.181 108.800 -0.346 0.000 2.690 67 G HA2 0.429 4.389 3.960 0.000 0.000 0.239 67 G HA3 0.429 4.389 3.960 0.000 0.000 0.239 67 G C 0.432 175.223 174.900 -0.182 0.000 1.233 67 G CA 0.365 45.334 45.100 -0.219 0.000 0.847 67 G HN 1.036 nan 8.290 nan 0.000 0.588 68 G N 0.026 108.654 108.800 -0.286 0.000 2.787 68 G HA2 0.000 3.960 3.960 0.000 0.000 0.685 68 G HA3 0.000 3.960 3.960 0.000 0.000 0.685 68 G C -0.393 174.402 174.900 -0.175 0.000 1.437 68 G CA -0.038 44.854 45.100 -0.347 0.000 0.872 68 G HN 0.882 nan 8.290 nan 0.000 0.566 69 E N 0.181 120.302 120.200 -0.131 0.000 2.289 69 E HA 0.546 4.896 4.350 0.000 0.000 0.278 69 E C 0.795 177.394 176.600 -0.000 0.000 1.032 69 E CA 0.703 57.075 56.400 -0.046 0.000 0.854 69 E CB 1.141 30.816 29.700 -0.041 0.000 1.046 69 E HN 2.216 nan 8.360 nan 0.000 0.409 70 G N 2.988 111.832 108.800 0.072 0.000 3.284 70 G HA2 -0.157 3.803 3.960 0.000 0.000 0.665 70 G HA3 -0.157 3.803 3.960 0.000 0.000 0.665 70 G C -0.422 174.565 174.900 0.144 0.000 0.894 70 G CA -0.015 45.146 45.100 0.101 0.000 0.838 70 G HN 0.722 nan 8.290 nan 0.000 0.501 71 H N 0.446 119.503 119.070 -0.023 0.000 3.196 71 H HA 0.761 5.317 4.556 0.000 0.000 0.303 71 H C 0.621 175.942 175.328 -0.012 0.000 1.605 71 H CA -0.528 55.509 56.048 -0.018 0.000 1.351 71 H CB 1.261 31.013 29.762 -0.018 0.000 1.860 71 H HN 0.827 nan 8.280 nan 0.000 0.697 72 N N 0.028 118.703 118.700 -0.042 0.000 2.301 72 N HA 0.101 4.841 4.740 0.000 0.000 0.247 72 N C -0.892 174.596 175.510 -0.036 0.000 1.347 72 N CA -0.274 52.714 53.050 -0.104 0.000 0.844 72 N CB -0.145 38.319 38.487 -0.039 0.000 1.332 72 N HN 0.433 nan 8.380 nan 0.000 0.494 73 L N 0.854 122.120 121.223 0.072 0.000 2.361 73 L HA 0.296 4.636 4.340 0.000 0.000 0.278 73 L C 0.778 177.662 176.870 0.024 0.000 1.113 73 L CA 0.029 54.927 54.840 0.097 0.000 0.849 73 L CB 0.582 42.755 42.059 0.191 0.000 1.155 73 L HN 0.102 nan 8.230 nan 0.000 0.452 74 Q N 1.300 121.091 119.800 -0.015 0.000 3.067 74 Q HA 0.126 4.466 4.340 0.000 0.000 0.200 74 Q C 0.606 176.544 176.000 -0.103 0.000 1.068 74 Q CA -0.751 55.016 55.803 -0.059 0.000 0.800 74 Q CB 0.729 29.431 28.738 -0.060 0.000 2.832 74 Q HN 0.532 nan 8.270 nan 0.000 0.405 75 E N 0.651 120.741 120.200 -0.183 0.000 2.000 75 E HA -0.147 4.203 4.350 0.000 0.000 0.199 75 E C 0.127 176.485 176.600 -0.403 0.000 1.011 75 E CA 1.597 57.772 56.400 -0.374 0.000 0.836 75 E CB -0.044 29.307 29.700 -0.582 0.000 0.778 75 E HN 0.343 nan 8.360 nan 0.000 0.462 76 H N 0.040 119.102 119.070 -0.013 0.000 2.702 76 H HA 0.405 4.961 4.556 0.000 0.000 0.252 76 H C -0.770 174.557 175.328 -0.003 0.000 1.493 76 H CA -0.192 55.852 56.048 -0.007 0.000 1.273 76 H CB -0.189 29.569 29.762 -0.007 0.000 1.537 76 H HN -0.044 nan 8.280 nan 0.000 0.547 77 S N 1.556 117.292 115.700 0.061 0.000 2.530 77 S HA 0.274 4.744 4.470 0.000 0.000 0.322 77 S C 0.442 175.069 174.600 0.044 0.000 1.085 77 S CA -0.878 57.350 58.200 0.047 0.000 1.096 77 S CB 2.087 65.304 63.200 0.028 0.000 0.988 77 S HN 0.163 nan 8.310 nan 0.000 0.466 78 V N 5.393 125.332 119.914 0.042 0.000 2.439 78 V HA 0.289 4.409 4.120 0.000 0.000 0.271 78 V C 0.449 176.561 176.094 0.029 0.000 1.040 78 V CA -0.073 62.247 62.300 0.033 0.000 1.002 78 V CB -0.787 31.052 31.823 0.027 0.000 1.000 78 V HN 0.885 nan 8.190 nan 0.000 0.477 79 I N 2.918 123.504 120.570 0.026 0.000 3.445 79 I HA 0.798 4.968 4.170 0.000 0.000 0.303 79 I C -1.350 174.780 176.117 0.021 0.000 1.129 79 I CA -1.309 60.008 61.300 0.027 0.000 0.989 79 I CB 2.271 40.291 38.000 0.033 0.000 1.314 79 I HN 0.357 nan 8.210 nan 0.000 0.488 80 L N 2.272 123.510 121.223 0.025 0.000 2.362 80 L HA 0.592 4.932 4.340 0.000 0.000 0.271 80 L C -0.730 176.160 176.870 0.034 0.000 1.002 80 L CA -0.625 54.227 54.840 0.021 0.000 0.818 80 L CB 1.846 43.917 42.059 0.020 0.000 1.298 80 L HN 0.401 nan 8.230 nan 0.000 0.420 81 I N 3.225 123.812 120.570 0.029 0.000 2.498 81 I HA 0.393 4.563 4.170 0.000 0.000 0.301 81 I C 0.862 177.034 176.117 0.091 0.000 0.984 81 I CA -0.188 61.149 61.300 0.062 0.000 1.204 81 I CB 1.555 39.560 38.000 0.007 0.000 1.362 81 I HN 0.734 nan 8.210 nan 0.000 0.471 82 R N 3.027 123.614 120.500 0.145 0.000 2.167 82 R HA 0.317 4.657 4.340 0.000 0.000 0.195 82 R C 0.336 176.723 176.300 0.144 0.000 1.027 82 R CA 0.836 57.007 56.100 0.119 0.000 1.114 82 R CB 0.590 30.950 30.300 0.099 0.000 1.075 82 R HN 0.912 nan 8.270 nan 0.000 0.538 83 G N -0.431 108.495 108.800 0.210 0.000 2.721 83 G HA2 0.076 4.036 3.960 0.000 0.000 0.462 83 G HA3 0.076 4.036 3.960 0.000 0.000 0.462 83 G C -0.357 174.588 174.900 0.074 0.000 1.062 83 G CA -0.351 44.824 45.100 0.125 0.000 1.233 83 G HN 0.614 nan 8.290 nan 0.000 0.545 84 G N 1.140 110.019 108.800 0.131 0.000 2.562 84 G HA2 0.678 4.638 3.960 0.000 0.000 0.298 84 G HA3 0.678 4.638 3.960 0.000 0.000 0.298 84 G C 0.048 175.052 174.900 0.173 0.000 1.499 84 G CA 0.042 45.257 45.100 0.191 0.000 1.036 84 G HN 1.041 nan 8.290 nan 0.000 0.543 85 R N 0.921 121.417 120.500 -0.006 0.000 2.705 85 R HA 0.163 4.503 4.340 0.000 0.000 0.264 85 R C -0.695 175.608 176.300 0.006 0.000 0.988 85 R CA 0.431 56.499 56.100 -0.053 0.000 1.103 85 R CB 0.408 30.665 30.300 -0.071 0.000 0.950 85 R HN 0.185 nan 8.270 nan 0.000 0.427 86 V N 5.590 125.467 119.914 -0.062 0.000 2.304 86 V HA 0.110 4.231 4.120 0.000 0.000 0.278 86 V C 1.227 177.272 176.094 -0.081 0.000 1.018 86 V CA -0.569 61.686 62.300 -0.075 0.000 0.814 86 V CB 1.131 32.821 31.823 -0.222 0.000 1.021 86 V HN 0.967 nan 8.190 nan 0.000 0.440 87 K N 2.680 123.052 120.400 -0.046 0.000 2.089 87 K HA -0.229 4.091 4.320 0.000 0.000 0.210 87 K C 1.159 177.722 176.600 -0.061 0.000 1.048 87 K CA 2.358 58.618 56.287 -0.044 0.000 0.926 87 K CB 0.202 32.687 32.500 -0.024 0.000 0.714 87 K HN 0.713 nan 8.250 nan 0.000 0.448 88 D N -0.295 120.056 120.400 -0.083 0.000 2.323 88 D HA -0.012 4.628 4.640 0.000 0.000 0.209 88 D C -0.110 176.121 176.300 -0.117 0.000 0.973 88 D CA 0.492 54.438 54.000 -0.090 0.000 0.874 88 D CB 0.298 41.042 40.800 -0.093 0.000 0.930 88 D HN 0.089 nan 8.370 nan 0.000 0.521 89 L N 3.054 124.185 121.223 -0.152 0.000 2.335 89 L HA 0.316 4.656 4.340 0.000 0.000 0.268 89 L C -2.328 174.478 176.870 -0.107 0.000 1.037 89 L CA -1.523 53.224 54.840 -0.155 0.000 0.895 89 L CB 0.799 42.709 42.059 -0.248 0.000 1.266 89 L HN -0.188 nan 8.230 nan 0.000 0.439 90 P HA 0.176 nan 4.420 nan 0.000 0.272 90 P C 0.811 178.086 177.300 -0.041 0.000 1.223 90 P CA 0.480 63.547 63.100 -0.055 0.000 0.784 90 P CB 1.529 33.201 31.700 -0.047 0.000 0.923 91 G N 0.967 109.753 108.800 -0.023 0.000 2.205 91 G HA2 -0.209 3.751 3.960 0.000 0.000 0.261 91 G HA3 -0.209 3.751 3.960 0.000 0.000 0.261 91 G C -0.076 174.846 174.900 0.036 0.000 0.980 91 G CA 0.152 45.258 45.100 0.010 0.000 0.632 91 G HN 0.539 nan 8.290 nan 0.000 0.533 92 V N 0.542 120.454 119.914 -0.004 0.000 2.257 92 V HA 0.541 4.661 4.120 0.000 0.000 0.269 92 V C 0.869 176.924 176.094 -0.064 0.000 1.040 92 V CA -0.391 61.914 62.300 0.008 0.000 0.813 92 V CB 1.025 32.821 31.823 -0.045 0.000 1.065 92 V HN 0.294 nan 8.190 nan 0.000 0.457 93 R N 2.065 122.496 120.500 -0.115 0.000 2.468 93 R HA 0.389 4.729 4.340 0.000 0.000 0.280 93 R C -0.660 175.305 176.300 -0.558 0.000 0.963 93 R CA 0.140 56.027 56.100 -0.356 0.000 1.083 93 R CB 0.333 30.350 30.300 -0.472 0.000 1.200 93 R HN 0.643 nan 8.270 nan 0.000 0.541 94 Y N -1.804 118.477 120.300 -0.033 0.000 2.602 94 Y HA 0.487 5.037 4.550 0.000 0.000 0.342 94 Y C -0.050 175.821 175.900 -0.050 0.000 1.029 94 Y CA -1.232 56.868 58.100 -0.000 0.000 1.080 94 Y CB 1.493 39.957 38.460 0.007 0.000 1.284 94 Y HN -0.091 nan 8.280 nan 0.000 0.485 95 H N -0.884 118.314 119.070 0.213 0.000 2.768 95 H HA 0.461 5.017 4.556 0.000 0.000 0.371 95 H C -0.831 174.559 175.328 0.103 0.000 1.151 95 H CA -0.937 55.201 56.048 0.150 0.000 1.165 95 H CB 1.747 31.573 29.762 0.106 0.000 1.722 95 H HN 0.677 nan 8.280 nan 0.000 0.543 96 T N 0.097 114.781 114.554 0.216 0.000 2.856 96 T HA 0.283 4.633 4.350 0.000 0.000 0.292 96 T C -0.027 174.730 174.700 0.095 0.000 0.980 96 T CA -0.938 61.233 62.100 0.117 0.000 1.091 96 T CB 0.642 69.551 68.868 0.068 0.000 0.936 96 T HN 0.231 nan 8.240 nan 0.000 0.503 97 V N 4.964 124.915 119.914 0.062 0.000 2.326 97 V HA 0.194 4.315 4.120 0.000 0.000 0.249 97 V C 1.185 177.298 176.094 0.031 0.000 1.114 97 V CA -0.667 61.652 62.300 0.032 0.000 1.028 97 V CB -0.914 30.922 31.823 0.021 0.000 1.170 97 V HN 0.782 nan 8.190 nan 0.000 0.494 98 R N 3.483 124.006 120.500 0.038 0.000 2.484 98 R HA 0.303 4.643 4.340 0.000 0.000 0.293 98 R C 1.400 177.727 176.300 0.045 0.000 1.023 98 R CA 0.878 57.014 56.100 0.060 0.000 1.037 98 R CB 0.318 30.689 30.300 0.118 0.000 0.951 98 R HN 1.039 nan 8.270 nan 0.000 0.418 99 G N 1.032 109.859 108.800 0.044 0.000 2.213 99 G HA2 -0.273 3.687 3.960 0.000 0.000 0.226 99 G HA3 -0.273 3.687 3.960 0.000 0.000 0.226 99 G C 0.056 174.970 174.900 0.023 0.000 0.992 99 G CA -0.030 45.090 45.100 0.033 0.000 0.632 99 G HN 0.848 nan 8.290 nan 0.000 0.511 100 A N 0.300 123.133 122.820 0.022 0.000 2.306 100 A HA 0.928 5.248 4.320 0.000 0.000 0.314 100 A C 1.229 178.825 177.584 0.021 0.000 1.164 100 A CA 0.468 52.516 52.037 0.017 0.000 0.822 100 A CB 0.602 19.611 19.000 0.014 0.000 1.130 100 A HN 1.550 nan 8.150 nan 0.000 0.496 101 L N -0.131 121.103 121.223 0.017 0.000 6.963 101 L HA -0.330 4.010 4.340 0.000 0.000 0.053 101 L C 0.671 177.554 176.870 0.020 0.000 1.740 101 L CA 1.070 55.920 54.840 0.018 0.000 1.613 101 L CB -0.878 41.192 42.059 0.019 0.000 2.780 101 L HN 0.757 nan 8.230 nan 0.000 1.092 102 D N -0.264 120.149 120.400 0.023 0.000 2.371 102 D HA 0.034 4.674 4.640 0.000 0.000 0.221 102 D C 0.572 176.889 176.300 0.029 0.000 0.986 102 D CA 0.852 54.867 54.000 0.025 0.000 0.899 102 D CB -0.417 40.399 40.800 0.027 0.000 0.902 102 D HN 0.389 nan 8.370 nan 0.000 0.530 103 C N 2.375 121.695 119.300 0.034 0.000 2.394 103 C HA 0.436 4.896 4.460 0.000 0.000 0.362 103 C C 1.390 176.406 174.990 0.043 0.000 1.268 103 C CA -0.682 58.363 59.018 0.046 0.000 1.828 103 C CB -0.999 26.771 27.740 0.050 0.000 2.442 103 C HN 0.333 nan 8.230 nan 0.000 0.549 104 S N 5.372 121.099 115.700 0.045 0.000 2.602 104 S HA 0.740 5.210 4.470 0.000 0.000 0.257 104 S C 0.298 174.929 174.600 0.051 0.000 1.250 104 S CA 0.099 58.322 58.200 0.039 0.000 0.986 104 S CB 0.524 63.742 63.200 0.030 0.000 1.040 104 S HN 1.377 nan 8.310 nan 0.000 0.562 105 G N -1.175 107.654 108.800 0.047 0.000 2.574 105 G HA2 0.537 4.498 3.960 0.000 0.000 0.299 105 G HA3 0.537 4.498 3.960 0.000 0.000 0.299 105 G C -1.004 173.926 174.900 0.051 0.000 1.298 105 G CA -0.981 44.157 45.100 0.063 0.000 0.952 105 G HN 0.800 nan 8.290 nan 0.000 0.477 106 V N 1.741 121.690 119.914 0.058 0.000 2.452 106 V HA 0.047 4.167 4.120 0.000 0.000 0.286 106 V C 0.342 176.436 176.094 0.001 0.000 0.995 106 V CA -0.124 62.173 62.300 -0.004 0.000 1.116 106 V CB -0.658 31.106 31.823 -0.098 0.000 0.954 106 V HN 0.767 nan 8.190 nan 0.000 0.473 107 K N 3.065 123.461 120.400 -0.006 0.000 2.168 107 K HA 0.455 4.776 4.320 0.000 0.000 0.258 107 K C 0.379 176.972 176.600 -0.012 0.000 1.010 107 K CA -0.385 55.900 56.287 -0.003 0.000 0.929 107 K CB 0.088 32.586 32.500 -0.004 0.000 0.998 107 K HN 0.593 nan 8.250 nan 0.000 0.479 108 D N -2.617 117.780 120.400 -0.006 0.000 2.462 108 D HA -0.248 4.392 4.640 0.000 0.000 0.172 108 D C -0.285 176.010 176.300 -0.009 0.000 1.218 108 D CA 1.771 55.766 54.000 -0.008 0.000 1.131 108 D CB -0.772 40.020 40.800 -0.014 0.000 1.155 108 D HN 0.628 nan 8.370 nan 0.000 0.443 109 R N 1.232 121.724 120.500 -0.013 0.000 2.566 109 R HA 0.038 4.379 4.340 0.000 0.000 0.273 109 R C 0.873 177.181 176.300 0.014 0.000 0.981 109 R CA 0.902 56.997 56.100 -0.009 0.000 1.091 109 R CB 0.491 30.791 30.300 0.000 0.000 0.924 109 R HN 0.053 nan 8.270 nan 0.000 0.411 110 K N 2.425 122.834 120.400 0.016 0.000 2.485 110 K HA 0.104 4.424 4.320 0.000 0.000 0.200 110 K C -0.083 176.535 176.600 0.031 0.000 1.352 110 K CA 0.496 56.795 56.287 0.020 0.000 0.953 110 K CB 0.374 32.881 32.500 0.011 0.000 1.387 110 K HN 0.622 nan 8.250 nan 0.000 0.512 111 Q N 0.446 120.267 119.800 0.034 0.000 2.259 111 Q HA 0.464 4.804 4.340 0.000 0.000 0.246 111 Q C -0.149 175.900 176.000 0.080 0.000 0.920 111 Q CA 0.068 55.897 55.803 0.044 0.000 0.895 111 Q CB 1.302 30.060 28.738 0.035 0.000 1.220 111 Q HN 0.318 nan 8.270 nan 0.000 0.439 112 A N 1.788 124.651 122.820 0.072 0.000 2.822 112 A HA -0.291 4.029 4.320 0.000 0.000 0.287 112 A C 1.125 178.779 177.584 0.116 0.000 1.479 112 A CA 1.232 53.322 52.037 0.088 0.000 0.779 112 A CB -1.379 17.711 19.000 0.150 0.000 1.022 112 A HN 0.963 nan 8.150 nan 0.000 0.532 113 R N 0.065 120.613 120.500 0.080 0.000 2.105 113 R HA -0.148 4.192 4.340 0.000 0.000 0.239 113 R C 2.645 178.972 176.300 0.045 0.000 1.135 113 R CA 1.724 57.871 56.100 0.079 0.000 0.967 113 R CB -0.290 30.037 30.300 0.046 0.000 0.861 113 R HN 0.921 nan 8.270 nan 0.000 0.442 114 S N 0.909 116.610 115.700 0.001 0.000 2.392 114 S HA -0.193 4.278 4.470 0.000 0.000 0.225 114 S C 0.417 174.965 174.600 -0.087 0.000 1.041 114 S CA 1.287 59.465 58.200 -0.037 0.000 1.100 114 S CB -0.100 63.070 63.200 -0.051 0.000 1.029 114 S HN 0.205 nan 8.310 nan 0.000 0.424 115 K N -0.056 120.230 120.400 -0.191 0.000 2.380 115 K HA 0.119 4.439 4.320 0.000 0.000 0.267 115 K C -0.110 176.260 176.600 -0.383 0.000 0.990 115 K CA 0.492 56.502 56.287 -0.461 0.000 0.946 115 K CB -0.164 31.838 32.500 -0.830 0.000 0.937 115 K HN 0.594 nan 8.250 nan 0.000 0.491 116 Y N -1.454 118.826 120.300 -0.033 0.000 4.490 116 Y HA -0.230 4.321 4.550 0.000 0.000 0.233 116 Y C 0.825 176.715 175.900 -0.016 0.000 1.101 116 Y CA 0.229 58.312 58.100 -0.028 0.000 2.010 116 Y CB -2.443 35.999 38.460 -0.030 0.000 1.622 116 Y HN 1.025 nan 8.280 nan 0.000 0.675 117 G N 0.693 109.524 108.800 0.052 0.000 2.432 117 G HA2 -0.004 3.956 3.960 0.000 0.000 0.215 117 G HA3 -0.004 3.956 3.960 0.000 0.000 0.215 117 G C -0.497 174.436 174.900 0.056 0.000 0.217 117 G CA 0.374 45.497 45.100 0.038 0.000 1.074 117 G HN 0.847 nan 8.290 nan 0.000 0.486 118 V N 4.288 124.231 119.914 0.048 0.000 2.498 118 V HA 0.248 4.368 4.120 0.000 0.000 0.283 118 V C 0.431 176.542 176.094 0.027 0.000 1.015 118 V CA -1.482 60.844 62.300 0.044 0.000 0.867 118 V CB 1.407 33.266 31.823 0.059 0.000 1.025 118 V HN 0.767 nan 8.190 nan 0.000 0.441 119 K N 2.563 122.975 120.400 0.020 0.000 2.455 119 K HA 0.136 4.456 4.320 0.000 0.000 0.269 119 K C 0.551 177.159 176.600 0.013 0.000 0.972 119 K CA -0.332 55.964 56.287 0.013 0.000 0.938 119 K CB 1.064 33.571 32.500 0.011 0.000 0.931 119 K HN 0.548 nan 8.250 nan 0.000 0.507 120 R N 1.737 122.243 120.500 0.010 0.000 2.740 120 R HA -0.088 4.252 4.340 0.000 0.000 0.263 120 R C -1.027 175.279 176.300 0.009 0.000 0.997 120 R CA -0.559 55.547 56.100 0.009 0.000 1.108 120 R CB 0.098 30.401 30.300 0.007 0.000 0.969 120 R HN 0.526 nan 8.270 nan 0.000 0.431 121 P HA -0.190 nan 4.420 nan 0.000 0.199 121 P C -0.211 177.093 177.300 0.006 0.000 1.085 121 P CA 2.094 65.198 63.100 0.008 0.000 0.924 121 P CB 0.230 31.934 31.700 0.007 0.000 0.736 122 K N -4.068 116.335 120.400 0.005 0.000 1.796 122 K HA 0.338 4.658 4.320 0.000 0.000 0.105 122 K C 0.609 177.210 176.600 0.003 0.000 2.302 122 K CA 0.441 56.731 56.287 0.004 0.000 1.130 122 K CB -0.869 31.633 32.500 0.003 0.000 2.552 122 K HN 0.310 nan 8.250 nan 0.000 0.410 123 A N 0.000 122.822 122.820 0.003 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.038 52.037 0.002 0.000 0.836 123 A CB 0.000 19.001 19.000 0.002 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486