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 2wwl_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 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 2 T N 2.102 116.656 114.554 -0.000 0.000 2.933 2 T HA 0.313 4.663 4.350 0.001 0.000 0.306 2 T C 1.799 176.499 174.700 -0.000 0.000 1.045 2 T CA 0.547 62.647 62.100 -0.000 0.000 1.143 2 T CB 0.892 69.760 68.868 -0.000 0.000 1.003 2 T HN 1.556 nan 8.240 nan 0.000 0.540 3 V N 1.983 121.897 119.914 -0.000 0.000 2.287 3 V HA -0.282 3.838 4.120 0.001 0.000 0.248 3 V C 1.895 177.989 176.094 -0.000 0.000 1.053 3 V CA 2.050 64.350 62.300 -0.000 0.000 1.027 3 V CB -1.172 30.651 31.823 -0.000 0.000 0.646 3 V HN 0.814 nan 8.190 nan 0.000 0.447 4 N N 0.677 119.377 118.700 0.000 0.000 2.348 4 N HA -0.177 4.564 4.740 0.001 0.000 0.185 4 N C 1.880 177.390 175.510 0.000 0.000 1.019 4 N CA 1.616 54.666 53.050 0.000 0.000 0.880 4 N CB -0.419 38.069 38.487 0.000 0.000 0.965 4 N HN 0.699 nan 8.380 nan 0.000 0.437 5 Q N -0.084 119.716 119.800 0.000 0.000 2.230 5 Q HA 0.050 4.390 4.340 0.001 0.000 0.202 5 Q C 1.613 177.613 176.000 0.000 0.000 0.963 5 Q CA 0.701 56.504 55.803 0.000 0.000 0.866 5 Q CB 0.125 28.863 28.738 0.000 0.000 0.931 5 Q HN 0.478 nan 8.270 nan 0.000 0.452 6 L N -0.740 120.483 121.223 0.000 0.000 2.221 6 L HA -0.031 4.309 4.340 0.001 0.000 0.202 6 L C 2.192 179.062 176.870 0.000 0.000 1.074 6 L CA 0.200 55.040 54.840 0.000 0.000 0.795 6 L CB -0.375 41.684 42.059 0.000 0.000 0.960 6 L HN -0.014 nan 8.230 nan 0.000 0.458 7 V N 0.543 120.457 119.914 0.000 0.000 2.511 7 V HA -0.336 3.784 4.120 0.001 0.000 0.257 7 V C 2.517 178.611 176.094 0.001 0.000 1.088 7 V CA 1.946 64.246 62.300 0.000 0.000 1.098 7 V CB -0.803 31.020 31.823 0.000 0.000 0.674 7 V HN 0.441 nan 8.190 nan 0.000 0.470 8 R N -0.722 119.778 120.500 0.001 0.000 2.167 8 R HA 0.184 4.524 4.340 0.001 0.000 0.201 8 R C 0.647 176.948 176.300 0.001 0.000 1.024 8 R CA 0.372 56.472 56.100 0.001 0.000 1.053 8 R CB 0.276 30.576 30.300 0.001 0.000 0.987 8 R HN 0.354 nan 8.270 nan 0.000 0.493 9 K N 1.812 122.212 120.400 0.001 0.000 2.646 9 K HA 0.282 4.602 4.320 0.001 0.000 0.210 9 K C -2.611 173.989 176.600 0.001 0.000 1.020 9 K CA -1.579 54.709 56.287 0.001 0.000 1.040 9 K CB 2.029 34.530 32.500 0.001 0.000 1.253 9 K HN -0.000 nan 8.250 nan 0.000 0.532 10 P HA 0.087 nan 4.420 nan 0.000 0.271 10 P C -0.485 176.815 177.300 0.001 0.000 1.216 10 P CA -0.363 62.737 63.100 0.001 0.000 0.776 10 P CB 0.733 32.433 31.700 0.001 0.000 0.881 11 R N 1.424 121.924 120.500 0.000 0.000 2.491 11 R HA 0.407 4.748 4.340 0.001 0.000 0.283 11 R C 0.630 176.930 176.300 -0.000 0.000 1.072 11 R CA -0.157 55.943 56.100 -0.000 0.000 1.048 11 R CB 0.260 30.559 30.300 -0.000 0.000 0.983 11 R HN 0.572 nan 8.270 nan 0.000 0.450 12 A N 2.037 124.857 122.820 -0.000 0.000 2.259 12 A HA 0.336 4.656 4.320 0.001 0.000 0.278 12 A C 1.005 178.589 177.584 -0.001 0.000 1.107 12 A CA -0.057 51.980 52.037 -0.000 0.000 0.828 12 A CB 0.642 19.642 19.000 -0.000 0.000 1.111 12 A HN 0.708 nan 8.150 nan 0.000 0.498 13 R N -1.377 119.123 120.500 -0.001 0.000 2.561 13 R HA 0.282 4.622 4.340 0.001 0.000 0.213 13 R C -0.328 175.971 176.300 -0.002 0.000 0.885 13 R CA 0.982 57.081 56.100 -0.001 0.000 1.002 13 R CB 0.404 30.704 30.300 -0.001 0.000 1.432 13 R HN 0.750 nan 8.270 nan 0.000 0.651 14 K N -1.395 119.004 120.400 -0.001 0.000 2.578 14 K HA 0.248 4.568 4.320 0.001 0.000 0.287 14 K C -0.296 176.304 176.600 -0.001 0.000 1.010 14 K CA -0.030 56.256 56.287 -0.002 0.000 0.889 14 K CB 2.143 34.642 32.500 -0.002 0.000 1.514 14 K HN -0.159 nan 8.250 nan 0.000 0.424 15 V N -1.923 117.991 119.914 -0.001 0.000 3.643 15 V HA 0.425 4.546 4.120 0.001 0.000 0.280 15 V C 0.443 176.538 176.094 0.001 0.000 1.351 15 V CA 0.509 62.809 62.300 0.000 0.000 1.073 15 V CB 0.057 31.880 31.823 -0.000 0.000 0.863 15 V HN 0.981 nan 8.190 nan 0.000 0.436 16 A N 0.409 123.229 122.820 0.000 0.000 2.546 16 A HA -0.105 4.215 4.320 0.001 0.000 0.295 16 A C 0.040 177.624 177.584 0.000 0.000 1.455 16 A CA 1.275 53.312 52.037 0.001 0.000 0.730 16 A CB -1.896 17.106 19.000 0.003 0.000 1.111 16 A HN 1.205 nan 8.150 nan 0.000 0.411 17 K N 0.411 120.810 120.400 -0.002 0.000 2.565 17 K HA 0.635 4.955 4.320 0.001 0.000 0.251 17 K C 0.126 176.721 176.600 -0.007 0.000 0.956 17 K CA 0.295 56.580 56.287 -0.004 0.000 0.809 17 K CB 1.351 33.849 32.500 -0.003 0.000 1.267 17 K HN 1.166 nan 8.250 nan 0.000 0.438 18 S N 2.498 118.193 115.700 -0.008 0.000 2.579 18 S HA 0.122 4.592 4.470 0.001 0.000 0.275 18 S C 0.601 175.190 174.600 -0.017 0.000 1.345 18 S CA 0.031 58.224 58.200 -0.012 0.000 1.031 18 S CB 0.821 64.015 63.200 -0.009 0.000 0.892 18 S HN 0.645 nan 8.310 nan 0.000 0.529 19 N N 0.590 119.277 118.700 -0.022 0.000 2.058 19 N HA -0.032 4.708 4.740 0.001 0.000 0.191 19 N C -0.160 175.328 175.510 -0.036 0.000 1.037 19 N CA 1.295 54.328 53.050 -0.028 0.000 0.848 19 N CB -0.280 38.187 38.487 -0.034 0.000 1.021 19 N HN 0.507 nan 8.380 nan 0.000 0.422 20 V N 1.873 121.763 119.914 -0.040 0.000 2.326 20 V HA 0.377 4.497 4.120 0.001 0.000 0.281 20 V C -2.170 173.911 176.094 -0.021 0.000 1.015 20 V CA -1.766 60.501 62.300 -0.054 0.000 0.823 20 V CB 1.192 32.960 31.823 -0.091 0.000 1.009 20 V HN 0.010 nan 8.190 nan 0.000 0.436 21 P HA 0.367 nan 4.420 nan 0.000 0.271 21 P C 0.481 177.854 177.300 0.120 0.000 1.244 21 P CA -0.028 63.088 63.100 0.027 0.000 0.793 21 P CB 1.079 32.778 31.700 -0.001 0.000 0.984 22 A N 0.089 122.970 122.820 0.102 0.000 2.066 22 A HA 0.253 4.573 4.320 0.001 0.000 0.198 22 A C 0.731 178.331 177.584 0.025 0.000 1.405 22 A CA 0.139 52.276 52.037 0.167 0.000 0.973 22 A CB -0.590 18.464 19.000 0.091 0.000 1.026 22 A HN 0.513 nan 8.150 nan 0.000 0.474 23 L N -0.897 120.279 121.223 -0.079 0.000 4.040 23 L HA -0.264 4.076 4.340 0.001 0.000 0.410 23 L C 0.641 177.498 176.870 -0.021 0.000 1.187 23 L CA 1.250 55.946 54.840 -0.240 0.000 0.956 23 L CB -1.684 40.023 42.059 -0.587 0.000 2.022 23 L HN 0.769 nan 8.230 nan 0.000 0.897 24 E N -0.726 119.493 120.200 0.031 0.000 2.371 24 E HA 0.279 4.630 4.350 0.001 0.000 0.174 24 E C 0.794 177.424 176.600 0.051 0.000 0.913 24 E CA 0.643 57.084 56.400 0.069 0.000 1.371 24 E CB 0.671 30.404 29.700 0.054 0.000 1.791 24 E HN 0.581 nan 8.360 nan 0.000 0.765 25 A N 0.686 123.531 122.820 0.040 0.000 2.687 25 A HA -0.220 4.100 4.320 0.001 0.000 0.299 25 A C 0.180 177.783 177.584 0.032 0.000 1.497 25 A CA 1.203 53.261 52.037 0.035 0.000 0.751 25 A CB -3.104 15.916 19.000 0.034 0.000 1.048 25 A HN 0.715 nan 8.150 nan 0.000 0.464 26 C N -5.092 114.229 119.300 0.034 0.000 3.314 26 C HA 0.826 5.286 4.460 0.001 0.000 0.344 26 C C -1.048 173.961 174.990 0.032 0.000 1.461 26 C CA -0.513 58.523 59.018 0.029 0.000 1.249 26 C CB 0.594 28.350 27.740 0.028 0.000 1.632 26 C HN 0.226 nan 8.230 nan 0.000 0.452 27 P HA 0.090 nan 4.420 nan 0.000 0.216 27 P C -0.196 177.126 177.300 0.036 0.000 1.153 27 P CA 1.583 64.699 63.100 0.026 0.000 0.844 27 P CB 0.129 31.839 31.700 0.017 0.000 0.787 28 Q N -0.845 118.976 119.800 0.034 0.000 2.416 28 Q HA 0.489 4.830 4.340 0.001 0.000 0.281 28 Q C -0.843 175.177 176.000 0.033 0.000 1.067 28 Q CA -0.636 55.190 55.803 0.038 0.000 0.809 28 Q CB 2.496 31.252 28.738 0.030 0.000 1.418 28 Q HN -0.100 nan 8.270 nan 0.000 0.411 29 K N 0.580 121.002 120.400 0.036 0.000 2.427 29 K HA 0.449 4.769 4.320 0.001 0.000 0.252 29 K C -0.754 175.860 176.600 0.022 0.000 0.931 29 K CA -0.577 55.724 56.287 0.024 0.000 0.793 29 K CB 2.573 35.079 32.500 0.010 0.000 1.211 29 K HN 0.288 nan 8.250 nan 0.000 0.426 30 R N 1.512 122.021 120.500 0.015 0.000 2.242 30 R HA 0.414 4.755 4.340 0.001 0.000 0.334 30 R C -0.482 175.821 176.300 0.006 0.000 1.071 30 R CA -0.104 56.002 56.100 0.011 0.000 0.922 30 R CB 0.180 30.485 30.300 0.008 0.000 1.023 30 R HN 0.842 nan 8.270 nan 0.000 0.458 31 G N 2.111 110.915 108.800 0.007 0.000 2.481 31 G HA2 0.413 4.373 3.960 0.001 0.000 0.315 31 G HA3 0.413 4.373 3.960 0.001 0.000 0.315 31 G C 0.184 175.086 174.900 0.002 0.000 1.231 31 G CA -0.723 44.380 45.100 0.003 0.000 0.968 31 G HN 0.407 nan 8.290 nan 0.000 0.482 32 V N -0.260 119.654 119.914 0.000 0.000 2.326 32 V HA 0.419 4.539 4.120 0.001 0.000 0.164 32 V C 0.873 176.961 176.094 -0.010 0.000 0.987 32 V CA 0.408 62.705 62.300 -0.005 0.000 1.308 32 V CB -0.090 31.735 31.823 0.004 0.000 0.794 32 V HN 1.002 nan 8.190 nan 0.000 0.448 33 C N -1.996 117.299 119.300 -0.008 0.000 2.935 33 C HA 0.353 4.813 4.460 0.001 0.000 0.409 33 C C 0.679 175.657 174.990 -0.020 0.000 1.014 33 C CA 0.258 59.264 59.018 -0.020 0.000 1.037 33 C CB 0.292 28.004 27.740 -0.045 0.000 1.474 33 C HN 0.796 nan 8.230 nan 0.000 0.609 34 T N 2.679 117.212 114.554 -0.035 0.000 3.057 34 T HA 0.399 4.749 4.350 0.001 0.000 0.254 34 T C -0.009 174.621 174.700 -0.118 0.000 0.965 34 T CA 0.080 62.154 62.100 -0.043 0.000 0.978 34 T CB 0.129 68.992 68.868 -0.009 0.000 1.169 34 T HN 0.640 nan 8.240 nan 0.000 0.489 35 R N 1.378 121.757 120.500 -0.201 0.000 2.522 35 R HA 0.409 4.749 4.340 0.001 0.000 0.273 35 R C -1.728 174.323 176.300 -0.414 0.000 1.133 35 R CA -0.312 55.515 56.100 -0.455 0.000 0.969 35 R CB 1.801 31.495 30.300 -1.010 0.000 1.235 35 R HN 0.019 nan 8.270 nan 0.000 0.433 36 V N 5.600 125.321 119.914 -0.323 0.000 2.338 36 V HA 0.280 4.400 4.120 0.001 0.000 0.255 36 V C -0.192 175.792 176.094 -0.183 0.000 1.082 36 V CA -0.183 61.982 62.300 -0.225 0.000 0.951 36 V CB -0.682 31.006 31.823 -0.225 0.000 1.102 36 V HN 0.502 nan 8.190 nan 0.000 0.489 37 Y N 1.874 122.128 120.300 -0.076 0.000 2.593 37 Y HA 0.681 5.231 4.550 0.000 0.000 0.330 37 Y C 0.874 176.736 175.900 -0.063 0.000 1.223 37 Y CA -0.992 57.076 58.100 -0.053 0.000 1.350 37 Y CB 1.437 39.881 38.460 -0.026 0.000 1.499 37 Y HN 0.315 nan 8.280 nan 0.000 0.554 38 T N 0.346 114.990 114.554 0.149 0.000 3.187 38 T HA 0.185 4.536 4.350 0.001 0.000 0.328 38 T C -0.509 174.214 174.700 0.038 0.000 0.951 38 T CA -0.636 61.503 62.100 0.064 0.000 1.049 38 T CB 1.003 69.900 68.868 0.048 0.000 1.015 38 T HN 0.634 nan 8.240 nan 0.000 0.461 39 T N 2.331 116.886 114.554 0.003 0.000 2.849 39 T HA 0.685 5.035 4.350 0.001 0.000 0.276 39 T C 0.394 175.093 174.700 -0.003 0.000 0.971 39 T CA -0.310 61.770 62.100 -0.034 0.000 0.949 39 T CB 0.651 69.467 68.868 -0.087 0.000 1.093 39 T HN 0.664 nan 8.240 nan 0.000 0.545 40 T N 1.728 116.277 114.554 -0.009 0.000 2.925 40 T HA 0.708 5.058 4.350 0.001 0.000 0.285 40 T C -2.672 172.032 174.700 0.007 0.000 1.021 40 T CA -1.594 60.508 62.100 0.005 0.000 1.042 40 T CB 1.255 70.123 68.868 0.000 0.000 1.037 40 T HN 0.438 nan 8.240 nan 0.000 0.481 41 P HA 0.365 nan 4.420 nan 0.000 0.282 41 P C -0.620 176.685 177.300 0.009 0.000 1.259 41 P CA -0.865 62.248 63.100 0.021 0.000 0.826 41 P CB 0.913 32.631 31.700 0.030 0.000 1.064 42 K N 2.174 122.577 120.400 0.005 0.000 2.382 42 K HA 0.103 4.423 4.320 0.001 0.000 0.275 42 K C -0.329 176.272 176.600 0.001 0.000 1.009 42 K CA -0.012 56.275 56.287 -0.000 0.000 0.970 42 K CB 0.092 32.590 32.500 -0.003 0.000 0.934 42 K HN 0.311 nan 8.250 nan 0.000 0.479 43 K N 0.890 121.289 120.400 -0.002 0.000 6.815 43 K HA -0.082 4.239 4.320 0.001 0.000 0.578 43 K C -2.746 173.855 176.600 0.001 0.000 2.576 43 K CA -0.144 56.142 56.287 -0.001 0.000 2.027 43 K CB -1.279 31.220 32.500 -0.003 0.000 2.390 43 K HN 0.643 nan 8.250 nan 0.000 0.192 44 P HA 0.341 nan 4.420 nan 0.000 0.287 44 P C -0.619 176.684 177.300 0.004 0.000 1.307 44 P CA -0.234 62.868 63.100 0.003 0.000 0.777 44 P CB 0.173 31.874 31.700 0.001 0.000 0.883 45 N N -0.092 118.613 118.700 0.008 0.000 2.194 45 N HA -0.027 4.714 4.740 0.001 0.000 0.233 45 N C -0.621 174.897 175.510 0.014 0.000 1.392 45 N CA -0.204 52.852 53.050 0.010 0.000 0.790 45 N CB -0.031 38.463 38.487 0.011 0.000 1.291 45 N HN 0.198 nan 8.380 nan 0.000 0.518 46 S N 1.001 116.708 115.700 0.012 0.000 4.667 46 S HA 0.076 4.546 4.470 0.001 0.000 0.551 46 S C 0.033 174.642 174.600 0.016 0.000 0.855 46 S CA 0.847 59.054 58.200 0.012 0.000 1.181 46 S CB -0.605 62.600 63.200 0.009 0.000 1.890 46 S HN 0.500 nan 8.310 nan 0.000 0.374 47 A N 5.332 128.163 122.820 0.020 0.000 2.467 47 A HA 0.716 5.036 4.320 0.001 0.000 0.301 47 A C -1.762 175.837 177.584 0.025 0.000 1.126 47 A CA -0.834 51.218 52.037 0.024 0.000 0.632 47 A CB 0.862 19.884 19.000 0.036 0.000 1.331 47 A HN 0.586 nan 8.150 nan 0.000 0.482 48 L N 1.013 122.253 121.223 0.027 0.000 2.341 48 L HA 0.653 4.993 4.340 0.001 0.000 0.278 48 L C -0.543 176.348 176.870 0.035 0.000 1.005 48 L CA -0.430 54.427 54.840 0.028 0.000 0.818 48 L CB 1.430 43.502 42.059 0.022 0.000 1.259 48 L HN 0.718 nan 8.230 nan 0.000 0.418 49 R N 2.424 122.949 120.500 0.041 0.000 2.532 49 R HA 0.368 4.709 4.340 0.001 0.000 0.297 49 R C -0.779 175.525 176.300 0.006 0.000 0.984 49 R CA -1.131 55.003 56.100 0.056 0.000 0.884 49 R CB 2.240 32.625 30.300 0.142 0.000 1.182 49 R HN 0.333 nan 8.270 nan 0.000 0.442 50 K N 2.054 122.398 120.400 -0.093 0.000 2.292 50 K HA 0.252 4.572 4.320 0.001 0.000 0.290 50 K C 0.405 176.893 176.600 -0.188 0.000 1.083 50 K CA -0.355 55.871 56.287 -0.102 0.000 0.918 50 K CB 0.633 33.114 32.500 -0.032 0.000 1.089 50 K HN 0.421 nan 8.250 nan 0.000 0.473 51 V N -0.762 119.123 119.914 -0.048 0.000 3.158 51 V HA 0.831 4.951 4.120 0.001 0.000 0.315 51 V C -0.412 175.722 176.094 0.066 0.000 1.148 51 V CA -1.132 61.172 62.300 0.007 0.000 1.042 51 V CB 1.656 33.525 31.823 0.077 0.000 1.101 51 V HN 0.907 nan 8.190 nan 0.000 0.448 52 C N 0.094 119.456 119.300 0.102 0.000 3.113 52 C HA 0.682 5.143 4.460 0.001 0.000 0.376 52 C C -0.284 174.789 174.990 0.138 0.000 1.077 52 C CA -0.842 58.248 59.018 0.121 0.000 1.253 52 C CB 0.906 28.656 27.740 0.017 0.000 1.637 52 C HN 1.173 nan 8.230 nan 0.000 0.535 53 R N 0.558 121.161 120.500 0.172 0.000 2.747 53 R HA 0.732 5.073 4.340 0.001 0.000 0.278 53 R C -0.530 175.811 176.300 0.069 0.000 1.153 53 R CA -0.136 56.045 56.100 0.135 0.000 1.206 53 R CB 1.027 31.421 30.300 0.156 0.000 1.161 53 R HN 1.249 nan 8.270 nan 0.000 0.589 54 V N 1.104 121.055 119.914 0.061 0.000 2.850 54 V HA 0.147 4.268 4.120 0.001 0.000 0.276 54 V C -1.698 174.415 176.094 0.032 0.000 1.467 54 V CA -0.790 61.531 62.300 0.034 0.000 0.926 54 V CB 1.609 33.453 31.823 0.035 0.000 1.131 54 V HN 0.722 nan 8.190 nan 0.000 0.453 55 R N 6.481 126.996 120.500 0.024 0.000 2.272 55 R HA 0.571 4.911 4.340 0.001 0.000 0.334 55 R C -0.273 176.034 176.300 0.011 0.000 1.117 55 R CA -0.215 55.899 56.100 0.022 0.000 0.966 55 R CB 0.026 30.336 30.300 0.016 0.000 1.049 55 R HN 0.796 nan 8.270 nan 0.000 0.477 56 L N 3.164 124.395 121.223 0.014 0.000 2.506 56 L HA 0.023 4.364 4.340 0.001 0.000 0.281 56 L C 1.655 178.522 176.870 -0.004 0.000 1.228 56 L CA 0.394 55.238 54.840 0.006 0.000 0.850 56 L CB 0.535 42.605 42.059 0.019 0.000 1.110 56 L HN 0.814 nan 8.230 nan 0.000 0.496 57 T N -3.052 111.498 114.554 -0.006 0.000 3.118 57 T HA -0.018 4.332 4.350 0.001 0.000 0.260 57 T C 0.996 175.680 174.700 -0.026 0.000 1.139 57 T CA 0.559 62.651 62.100 -0.014 0.000 1.085 57 T CB -0.198 68.666 68.868 -0.006 0.000 0.934 57 T HN 0.623 nan 8.240 nan 0.000 0.518 58 N N 1.066 119.748 118.700 -0.029 0.000 2.187 58 N HA 0.359 5.099 4.740 0.001 0.000 0.212 58 N C 0.747 176.177 175.510 -0.133 0.000 1.152 58 N CA 0.403 53.422 53.050 -0.052 0.000 0.872 58 N CB 1.214 39.696 38.487 -0.009 0.000 1.025 58 N HN 0.656 nan 8.380 nan 0.000 0.514 59 G N 1.339 110.057 108.800 -0.137 0.000 2.663 59 G HA2 -0.044 3.916 3.960 0.001 0.000 0.686 59 G HA3 -0.044 3.916 3.960 0.001 0.000 0.686 59 G C -1.048 173.726 174.900 -0.209 0.000 1.288 59 G CA -0.986 43.962 45.100 -0.254 0.000 0.836 59 G HN 0.097 nan 8.290 nan 0.000 0.584 60 F N -2.149 117.782 119.950 -0.033 0.000 2.162 60 F HA 0.098 4.625 4.527 0.000 0.000 0.512 60 F C -0.032 175.743 175.800 -0.042 0.000 1.297 60 F CA 0.303 58.279 58.000 -0.041 0.000 1.636 60 F CB -0.573 38.386 39.000 -0.068 0.000 2.861 60 F HN 1.008 nan 8.300 nan 0.000 0.691 61 E N 3.307 123.628 120.200 0.202 0.000 2.109 61 E HA 0.750 5.101 4.350 0.001 0.000 0.278 61 E C -1.070 175.598 176.600 0.112 0.000 0.954 61 E CA -0.508 55.962 56.400 0.117 0.000 0.779 61 E CB 1.345 31.103 29.700 0.097 0.000 1.093 61 E HN 0.837 nan 8.360 nan 0.000 0.401 62 V N 0.966 120.926 119.914 0.077 0.000 3.181 62 V HA 0.790 4.910 4.120 0.001 0.000 0.308 62 V C -0.598 175.575 176.094 0.132 0.000 1.214 62 V CA -0.798 61.556 62.300 0.090 0.000 1.053 62 V CB 2.147 33.923 31.823 -0.079 0.000 1.069 62 V HN 0.537 nan 8.190 nan 0.000 0.441 63 T N 1.696 116.383 114.554 0.222 0.000 2.841 63 T HA 0.764 5.114 4.350 0.001 0.000 0.283 63 T C -0.420 174.431 174.700 0.252 0.000 1.000 63 T CA -0.411 61.808 62.100 0.197 0.000 0.977 63 T CB 1.521 70.483 68.868 0.157 0.000 0.979 63 T HN 0.969 nan 8.240 nan 0.000 0.446 64 S N 1.281 117.091 115.700 0.184 0.000 2.568 64 S HA 0.528 4.998 4.470 0.001 0.000 0.293 64 S C -1.268 173.394 174.600 0.102 0.000 1.089 64 S CA -0.849 57.456 58.200 0.176 0.000 0.945 64 S CB 1.409 64.719 63.200 0.184 0.000 1.077 64 S HN 0.709 nan 8.310 nan 0.000 0.485 65 Y N 1.918 122.110 120.300 -0.179 0.000 2.336 65 Y HA 0.516 5.067 4.550 0.000 0.000 0.331 65 Y C -0.451 175.396 175.900 -0.088 0.000 1.211 65 Y CA -0.133 57.794 58.100 -0.288 0.000 1.346 65 Y CB 0.403 38.312 38.460 -0.918 0.000 1.271 65 Y HN 0.489 nan 8.280 nan 0.000 0.538 66 I N 5.160 125.424 120.570 -0.510 0.000 2.433 66 I HA 0.471 4.641 4.170 0.001 0.000 0.292 66 I C 0.299 176.073 176.117 -0.571 0.000 1.001 66 I CA -0.454 60.666 61.300 -0.299 0.000 1.119 66 I CB 1.694 39.600 38.000 -0.157 0.000 1.289 66 I HN 0.761 nan 8.210 nan 0.000 0.438 67 G N 2.737 111.407 108.800 -0.216 0.000 3.209 67 G HA2 0.729 4.689 3.960 0.001 0.000 0.236 67 G HA3 0.729 4.689 3.960 0.001 0.000 0.236 67 G C 0.067 174.578 174.900 -0.648 0.000 1.329 67 G CA -0.320 44.529 45.100 -0.417 0.000 1.015 67 G HN 0.968 nan 8.290 nan 0.000 0.571 68 G N -0.731 107.446 108.800 -1.038 0.000 2.574 68 G HA2 -0.082 3.878 3.960 0.001 0.000 0.282 68 G HA3 -0.082 3.878 3.960 0.001 0.000 0.282 68 G C -0.185 174.498 174.900 -0.361 0.000 1.257 68 G CA 0.801 45.539 45.100 -0.604 0.000 0.956 68 G HN 0.887 nan 8.290 nan 0.000 0.560 69 E N -0.713 119.329 120.200 -0.262 0.000 2.393 69 E HA 0.590 4.940 4.350 0.001 0.000 0.273 69 E C 0.411 176.860 176.600 -0.251 0.000 0.918 69 E CA 0.121 56.369 56.400 -0.253 0.000 0.773 69 E CB 1.611 31.209 29.700 -0.170 0.000 1.275 69 E HN 2.227 nan 8.360 nan 0.000 0.451 70 G N 1.051 109.657 108.800 -0.322 0.000 2.796 70 G HA2 -0.141 3.820 3.960 0.001 0.000 0.226 70 G HA3 -0.141 3.820 3.960 0.001 0.000 0.226 70 G C -0.987 173.697 174.900 -0.360 0.000 1.381 70 G CA -0.454 44.483 45.100 -0.272 0.000 0.867 70 G HN 0.521 nan 8.290 nan 0.000 0.552 71 H N -0.346 118.697 119.070 -0.044 0.000 2.932 71 H HA 0.511 5.067 4.556 0.001 0.000 0.307 71 H C 0.835 176.144 175.328 -0.033 0.000 1.391 71 H CA -0.090 55.932 56.048 -0.044 0.000 1.130 71 H CB 1.378 31.112 29.762 -0.047 0.000 1.836 71 H HN 0.877 nan 8.280 nan 0.000 0.522 72 N N 0.027 118.784 118.700 0.094 0.000 1.872 72 N HA -0.010 4.731 4.740 0.001 0.000 0.223 72 N C -0.694 174.811 175.510 -0.008 0.000 1.424 72 N CA -0.068 53.001 53.050 0.031 0.000 0.710 72 N CB 0.974 39.471 38.487 0.017 0.000 1.074 72 N HN 0.115 nan 8.380 nan 0.000 0.544 73 L N 2.034 123.245 121.223 -0.021 0.000 2.483 73 L HA 0.197 4.537 4.340 0.001 0.000 0.275 73 L C 0.542 177.357 176.870 -0.091 0.000 1.220 73 L CA 0.805 55.602 54.840 -0.071 0.000 0.833 73 L CB 0.245 42.248 42.059 -0.092 0.000 1.102 73 L HN 0.145 nan 8.230 nan 0.000 0.490 74 Q N 0.408 120.145 119.800 -0.105 0.000 2.693 74 Q HA 0.287 4.628 4.340 0.001 0.000 0.306 74 Q C -0.371 175.590 176.000 -0.066 0.000 0.969 74 Q CA -0.893 54.862 55.803 -0.081 0.000 0.757 74 Q CB 1.559 30.198 28.738 -0.165 0.000 1.494 74 Q HN 0.432 nan 8.270 nan 0.000 0.459 75 E N 1.117 121.343 120.200 0.043 0.000 2.489 75 E HA -0.030 4.320 4.350 0.001 0.000 0.193 75 E C 0.234 176.906 176.600 0.119 0.000 1.057 75 E CA 0.560 56.990 56.400 0.049 0.000 0.866 75 E CB 0.250 29.983 29.700 0.055 0.000 0.916 75 E HN 0.530 nan 8.360 nan 0.000 0.500 76 H N -2.418 116.627 119.070 -0.041 0.000 3.043 76 H HA 0.245 4.801 4.556 0.001 0.000 0.244 76 H C -0.122 175.194 175.328 -0.021 0.000 1.199 76 H CA -0.466 55.564 56.048 -0.029 0.000 0.956 76 H CB -0.735 29.012 29.762 -0.025 0.000 2.305 76 H HN -0.178 nan 8.280 nan 0.000 0.665 77 S N 0.863 116.385 115.700 -0.296 0.000 2.585 77 S HA 0.463 4.933 4.470 0.001 0.000 0.273 77 S C 0.008 174.537 174.600 -0.119 0.000 1.339 77 S CA -0.264 57.796 58.200 -0.234 0.000 1.028 77 S CB 0.742 63.853 63.200 -0.148 0.000 0.906 77 S HN 0.234 nan 8.310 nan 0.000 0.528 78 V N 6.157 126.022 119.914 -0.083 0.000 2.443 78 V HA 0.466 4.587 4.120 0.001 0.000 0.293 78 V C 0.053 176.135 176.094 -0.020 0.000 1.021 78 V CA -0.663 61.613 62.300 -0.039 0.000 0.848 78 V CB 0.912 32.716 31.823 -0.030 0.000 0.998 78 V HN 0.830 nan 8.190 nan 0.000 0.424 79 I N 2.354 122.923 120.570 -0.002 0.000 2.863 79 I HA 0.754 4.925 4.170 0.001 0.000 0.311 79 I C -1.050 175.083 176.117 0.027 0.000 1.026 79 I CA -1.198 60.112 61.300 0.016 0.000 1.077 79 I CB 2.045 40.062 38.000 0.028 0.000 1.262 79 I HN 0.443 nan 8.210 nan 0.000 0.461 80 L N 4.170 125.417 121.223 0.040 0.000 2.295 80 L HA 0.514 4.854 4.340 0.001 0.000 0.285 80 L C -0.568 176.342 176.870 0.067 0.000 1.035 80 L CA -0.436 54.431 54.840 0.045 0.000 0.806 80 L CB 1.218 43.301 42.059 0.039 0.000 1.214 80 L HN 0.410 nan 8.230 nan 0.000 0.426 81 I N 5.386 126.000 120.570 0.072 0.000 2.331 81 I HA 0.260 4.430 4.170 0.001 0.000 0.292 81 I C 1.372 177.553 176.117 0.108 0.000 0.998 81 I CA -0.104 61.263 61.300 0.110 0.000 1.267 81 I CB 1.093 39.158 38.000 0.108 0.000 1.386 81 I HN 0.800 nan 8.210 nan 0.000 0.476 82 R N 4.638 125.214 120.500 0.127 0.000 2.073 82 R HA 0.000 4.341 4.340 0.001 0.000 0.234 82 R C 0.901 177.259 176.300 0.095 0.000 1.134 82 R CA 1.248 57.401 56.100 0.088 0.000 0.952 82 R CB 0.026 30.377 30.300 0.084 0.000 0.850 82 R HN 0.967 nan 8.270 nan 0.000 0.433 83 G N -1.315 107.586 108.800 0.168 0.000 2.757 83 G HA2 0.157 4.118 3.960 0.001 0.000 0.638 83 G HA3 0.157 4.118 3.960 0.001 0.000 0.638 83 G C 0.064 174.999 174.900 0.058 0.000 1.344 83 G CA -0.447 44.762 45.100 0.182 0.000 0.855 83 G HN 0.911 nan 8.290 nan 0.000 0.537 84 G N -0.978 107.812 108.800 -0.018 0.000 2.880 84 G HA2 0.355 4.315 3.960 0.001 0.000 0.617 84 G HA3 0.355 4.315 3.960 0.001 0.000 0.617 84 G C 0.117 174.912 174.900 -0.175 0.000 1.493 84 G CA 1.046 46.066 45.100 -0.135 0.000 0.916 84 G HN 2.338 nan 8.290 nan 0.000 0.553 85 R N -1.539 118.825 120.500 -0.227 0.000 3.029 85 R HA 0.895 5.236 4.340 0.001 0.000 0.239 85 R C 0.037 176.247 176.300 -0.151 0.000 1.351 85 R CA -0.467 55.562 56.100 -0.117 0.000 1.052 85 R CB 1.676 31.898 30.300 -0.130 0.000 1.354 85 R HN 1.790 nan 8.270 nan 0.000 0.499 86 V N -2.565 117.355 119.914 0.011 0.000 3.078 86 V HA 0.531 4.651 4.120 0.001 0.000 0.311 86 V C -0.621 175.436 176.094 -0.062 0.000 1.138 86 V CA -1.439 60.819 62.300 -0.069 0.000 1.007 86 V CB 1.804 33.548 31.823 -0.133 0.000 1.045 86 V HN 0.931 nan 8.190 nan 0.000 0.432 87 K N 0.693 121.054 120.400 -0.064 0.000 2.180 87 K HA 0.452 4.772 4.320 0.001 0.000 0.251 87 K C -0.308 176.271 176.600 -0.035 0.000 1.014 87 K CA 0.234 56.494 56.287 -0.045 0.000 0.913 87 K CB 0.177 32.654 32.500 -0.038 0.000 1.008 87 K HN 0.813 nan 8.250 nan 0.000 0.490 88 D N -0.692 119.696 120.400 -0.021 0.000 3.044 88 D HA -0.139 4.502 4.640 0.001 0.000 0.206 88 D C -0.840 175.462 176.300 0.002 0.000 1.053 88 D CA 0.832 54.828 54.000 -0.008 0.000 0.990 88 D CB -1.098 39.700 40.800 -0.002 0.000 1.078 88 D HN 0.444 nan 8.370 nan 0.000 0.433 89 L N 0.243 121.465 121.223 -0.001 0.000 2.505 89 L HA 0.294 4.634 4.340 0.001 0.000 0.266 89 L C -1.824 175.047 176.870 0.001 0.000 0.954 89 L CA -1.377 53.470 54.840 0.012 0.000 0.852 89 L CB 3.001 45.083 42.059 0.039 0.000 1.282 89 L HN -0.320 nan 8.230 nan 0.000 0.403 90 P HA 0.096 nan 4.420 nan 0.000 0.218 90 P C 1.047 178.347 177.300 -0.001 0.000 1.140 90 P CA 0.515 63.612 63.100 -0.005 0.000 0.883 90 P CB 0.642 32.339 31.700 -0.004 0.000 0.828 91 G N 0.287 109.095 108.800 0.013 0.000 3.042 91 G HA2 0.114 4.074 3.960 0.001 0.000 0.212 91 G HA3 0.114 4.074 3.960 0.001 0.000 0.212 91 G C 0.380 175.308 174.900 0.047 0.000 1.166 91 G CA 0.046 45.164 45.100 0.031 0.000 0.767 91 G HN 0.108 nan 8.290 nan 0.000 0.546 92 V N 0.768 120.697 119.914 0.025 0.000 2.446 92 V HA 0.267 4.387 4.120 0.001 0.000 0.276 92 V C 0.956 176.992 176.094 -0.097 0.000 1.030 92 V CA 0.215 62.519 62.300 0.007 0.000 1.033 92 V CB 0.891 32.730 31.823 0.026 0.000 0.993 92 V HN 0.256 nan 8.190 nan 0.000 0.477 93 R N 2.693 123.019 120.500 -0.290 0.000 2.549 93 R HA 0.372 4.712 4.340 0.001 0.000 0.344 93 R C -0.943 174.657 176.300 -1.166 0.000 0.979 93 R CA -0.014 55.693 56.100 -0.656 0.000 1.140 93 R CB 0.636 30.527 30.300 -0.680 0.000 1.377 93 R HN 0.716 nan 8.270 nan 0.000 0.541 94 Y N -1.685 118.702 120.300 0.145 0.000 2.581 94 Y HA 0.527 5.077 4.550 0.000 0.000 0.345 94 Y C -0.324 175.706 175.900 0.218 0.000 1.036 94 Y CA -1.184 57.017 58.100 0.169 0.000 1.042 94 Y CB 1.813 40.333 38.460 0.100 0.000 1.289 94 Y HN -0.087 nan 8.280 nan 0.000 0.471 95 H N -0.864 118.337 119.070 0.218 0.000 2.930 95 H HA 0.550 5.107 4.556 0.001 0.000 0.371 95 H C -1.179 174.267 175.328 0.198 0.000 1.169 95 H CA -1.004 55.174 56.048 0.217 0.000 1.157 95 H CB 2.139 31.983 29.762 0.137 0.000 1.789 95 H HN 0.531 nan 8.280 nan 0.000 0.547 96 T N 1.847 116.570 114.554 0.280 0.000 2.795 96 T HA 0.308 4.658 4.350 0.001 0.000 0.282 96 T C -0.506 174.327 174.700 0.222 0.000 0.980 96 T CA -0.570 61.652 62.100 0.204 0.000 1.012 96 T CB 1.161 70.121 68.868 0.154 0.000 0.936 96 T HN 0.266 nan 8.240 nan 0.000 0.457 97 V N 6.110 126.111 119.914 0.145 0.000 2.385 97 V HA 0.411 4.531 4.120 0.001 0.000 0.269 97 V C 0.629 176.799 176.094 0.127 0.000 1.043 97 V CA -0.802 61.560 62.300 0.104 0.000 0.906 97 V CB 0.224 32.072 31.823 0.042 0.000 0.995 97 V HN 0.855 nan 8.190 nan 0.000 0.467 98 R N 4.957 125.567 120.500 0.183 0.000 2.652 98 R HA 0.613 4.953 4.340 0.001 0.000 0.271 98 R C 0.861 177.224 176.300 0.105 0.000 1.129 98 R CA 0.061 56.246 56.100 0.142 0.000 1.200 98 R CB 0.229 30.624 30.300 0.159 0.000 1.146 98 R HN 1.296 nan 8.270 nan 0.000 0.581 99 G N -1.336 107.508 108.800 0.075 0.000 2.147 99 G HA2 -0.166 3.794 3.960 0.001 0.000 0.244 99 G HA3 -0.166 3.794 3.960 0.001 0.000 0.244 99 G C -0.171 174.755 174.900 0.043 0.000 1.005 99 G CA 0.202 45.336 45.100 0.056 0.000 0.713 99 G HN 0.986 nan 8.290 nan 0.000 0.515 100 A N -0.671 122.174 122.820 0.042 0.000 2.455 100 A HA 0.953 5.274 4.320 0.001 0.000 0.300 100 A C 0.572 178.173 177.584 0.027 0.000 1.040 100 A CA 0.278 52.334 52.037 0.032 0.000 0.697 100 A CB 1.285 20.305 19.000 0.032 0.000 1.265 100 A HN 1.579 nan 8.150 nan 0.000 0.407 101 L N 0.025 121.260 121.223 0.019 0.000 7.836 101 L HA -0.307 4.033 4.340 0.001 0.000 0.064 101 L C 0.831 177.708 176.870 0.011 0.000 1.275 101 L CA 0.735 55.583 54.840 0.013 0.000 1.424 101 L CB -0.744 41.322 42.059 0.011 0.000 2.916 101 L HN 0.845 nan 8.230 nan 0.000 1.197 102 D N -0.302 120.100 120.400 0.004 0.000 2.144 102 D HA -0.030 4.610 4.640 0.001 0.000 0.199 102 D C 0.951 177.252 176.300 0.001 0.000 0.984 102 D CA 1.331 55.331 54.000 -0.001 0.000 0.834 102 D CB -0.349 40.444 40.800 -0.012 0.000 0.955 102 D HN 0.371 nan 8.370 nan 0.000 0.465 103 C N 1.892 121.194 119.300 0.004 0.000 2.692 103 C HA 0.174 4.635 4.460 0.001 0.000 0.409 103 C C 1.364 176.367 174.990 0.020 0.000 1.284 103 C CA -0.499 58.526 59.018 0.011 0.000 1.909 103 C CB -0.166 27.588 27.740 0.023 0.000 2.713 103 C HN 0.341 nan 8.230 nan 0.000 0.649 104 S N 2.207 117.921 115.700 0.023 0.000 2.690 104 S HA 0.741 5.211 4.470 0.001 0.000 0.291 104 S C 0.304 174.924 174.600 0.034 0.000 1.138 104 S CA -0.128 58.086 58.200 0.023 0.000 1.013 104 S CB 1.512 64.722 63.200 0.016 0.000 1.053 104 S HN 1.029 nan 8.310 nan 0.000 0.539 105 G N 0.023 108.844 108.800 0.035 0.000 2.666 105 G HA2 0.495 4.455 3.960 0.001 0.000 0.207 105 G HA3 0.495 4.455 3.960 0.001 0.000 0.207 105 G C -0.581 174.338 174.900 0.031 0.000 1.481 105 G CA -0.747 44.383 45.100 0.050 0.000 1.071 105 G HN 0.790 nan 8.290 nan 0.000 0.572 106 V N 0.463 120.397 119.914 0.033 0.000 2.607 106 V HA 0.242 4.363 4.120 0.001 0.000 0.289 106 V C 0.089 176.179 176.094 -0.006 0.000 1.053 106 V CA -0.408 61.889 62.300 -0.005 0.000 0.996 106 V CB 1.356 33.180 31.823 0.001 0.000 0.995 106 V HN 0.488 nan 8.190 nan 0.000 0.476 107 K N 3.946 124.330 120.400 -0.026 0.000 2.285 107 K HA 0.278 4.599 4.320 0.001 0.000 0.286 107 K C -0.547 176.041 176.600 -0.020 0.000 1.072 107 K CA -0.176 56.098 56.287 -0.021 0.000 0.913 107 K CB 0.205 32.687 32.500 -0.031 0.000 1.067 107 K HN 0.804 nan 8.250 nan 0.000 0.479 108 D N 1.873 122.267 120.400 -0.009 0.000 2.897 108 D HA -0.166 4.474 4.640 0.001 0.000 0.250 108 D C -0.489 175.809 176.300 -0.004 0.000 1.086 108 D CA 0.722 54.718 54.000 -0.007 0.000 0.799 108 D CB -0.641 40.153 40.800 -0.011 0.000 1.043 108 D HN 0.553 nan 8.370 nan 0.000 0.427 109 R N 0.599 121.103 120.500 0.006 0.000 2.621 109 R HA 0.449 4.789 4.340 0.001 0.000 0.292 109 R C 0.333 176.644 176.300 0.019 0.000 0.969 109 R CA -0.716 55.393 56.100 0.015 0.000 0.887 109 R CB 1.307 31.624 30.300 0.028 0.000 1.180 109 R HN -0.039 nan 8.270 nan 0.000 0.450 110 K N 2.141 122.553 120.400 0.019 0.000 2.582 110 K HA 0.153 4.473 4.320 0.001 0.000 0.204 110 K C -0.633 175.978 176.600 0.019 0.000 1.221 110 K CA -0.321 55.976 56.287 0.017 0.000 1.048 110 K CB 1.461 33.968 32.500 0.011 0.000 1.011 110 K HN 0.345 nan 8.250 nan 0.000 0.597 111 Q N 0.317 120.132 119.800 0.024 0.000 2.340 111 Q HA 0.577 4.917 4.340 0.001 0.000 0.276 111 Q C -1.522 174.501 176.000 0.038 0.000 1.048 111 Q CA 0.197 56.016 55.803 0.026 0.000 0.832 111 Q CB 2.157 30.908 28.738 0.021 0.000 1.373 111 Q HN 0.251 nan 8.270 nan 0.000 0.409 112 A N 2.540 125.382 122.820 0.036 0.000 2.734 112 A HA -0.245 4.075 4.320 0.001 0.000 0.296 112 A C 0.431 178.054 177.584 0.066 0.000 1.474 112 A CA 1.425 53.489 52.037 0.045 0.000 0.735 112 A CB -1.491 17.540 19.000 0.051 0.000 1.062 112 A HN 0.858 nan 8.150 nan 0.000 0.463 113 R N 0.158 120.689 120.500 0.052 0.000 2.075 113 R HA -0.013 4.327 4.340 0.001 0.000 0.226 113 R C 2.407 178.739 176.300 0.053 0.000 1.114 113 R CA 1.409 57.544 56.100 0.059 0.000 0.972 113 R CB -0.295 30.030 30.300 0.040 0.000 0.869 113 R HN 0.565 nan 8.270 nan 0.000 0.437 114 S N 1.148 116.863 115.700 0.026 0.000 2.365 114 S HA -0.149 4.321 4.470 0.001 0.000 0.225 114 S C 0.957 175.544 174.600 -0.022 0.000 1.039 114 S CA 1.123 59.325 58.200 0.003 0.000 1.033 114 S CB -0.183 63.013 63.200 -0.006 0.000 0.887 114 S HN 0.054 nan 8.310 nan 0.000 0.447 115 K N 1.230 121.608 120.400 -0.037 0.000 2.395 115 K HA 0.035 4.355 4.320 0.001 0.000 0.283 115 K C -1.249 175.331 176.600 -0.033 0.000 1.068 115 K CA 0.034 56.245 56.287 -0.126 0.000 1.039 115 K CB -1.389 31.065 32.500 -0.077 0.000 0.924 115 K HN 0.330 nan 8.250 nan 0.000 0.468 116 Y N 0.258 120.587 120.300 0.049 0.000 2.916 116 Y HA -0.205 4.345 4.550 0.000 0.000 0.095 116 Y C 1.009 176.929 175.900 0.033 0.000 2.013 116 Y CA 0.493 58.622 58.100 0.049 0.000 1.039 116 Y CB -1.808 36.682 38.460 0.050 0.000 1.689 116 Y HN 0.792 nan 8.280 nan 0.000 0.322 117 G N 0.403 109.266 108.800 0.105 0.000 2.460 117 G HA2 0.320 4.281 3.960 0.001 0.000 0.230 117 G HA3 0.320 4.281 3.960 0.001 0.000 0.230 117 G C -0.264 174.680 174.900 0.074 0.000 1.248 117 G CA 0.492 45.634 45.100 0.070 0.000 0.863 117 G HN 1.256 nan 8.290 nan 0.000 0.549 118 V N 2.628 122.573 119.914 0.052 0.000 2.872 118 V HA 0.319 4.439 4.120 0.001 0.000 0.257 118 V C -0.298 175.815 176.094 0.032 0.000 1.698 118 V CA -0.996 61.330 62.300 0.043 0.000 0.913 118 V CB 1.684 33.534 31.823 0.046 0.000 1.269 118 V HN 1.248 nan 8.190 nan 0.000 0.463 119 K N 6.037 126.451 120.400 0.024 0.000 2.436 119 K HA 0.339 4.660 4.320 0.001 0.000 0.275 119 K C 0.249 176.860 176.600 0.017 0.000 0.999 119 K CA -0.435 55.863 56.287 0.018 0.000 0.980 119 K CB 0.832 33.341 32.500 0.015 0.000 0.919 119 K HN 0.708 nan 8.250 nan 0.000 0.484 120 R N 2.551 123.060 120.500 0.015 0.000 2.585 120 R HA 0.042 4.382 4.340 0.001 0.000 0.275 120 R C -1.899 174.407 176.300 0.011 0.000 1.018 120 R CA -0.915 55.193 56.100 0.013 0.000 1.072 120 R CB 0.025 30.331 30.300 0.011 0.000 0.953 120 R HN 0.587 nan 8.270 nan 0.000 0.419 121 P HA -0.024 nan 4.420 nan 0.000 0.272 121 P C 0.006 177.310 177.300 0.007 0.000 1.254 121 P CA -0.222 62.883 63.100 0.008 0.000 0.795 121 P CB 0.530 32.234 31.700 0.008 0.000 1.022 122 K N 0.315 120.719 120.400 0.006 0.000 2.057 122 K HA -0.025 4.295 4.320 0.001 0.000 0.206 122 K C 0.904 177.507 176.600 0.005 0.000 1.050 122 K CA 0.935 57.225 56.287 0.005 0.000 0.935 122 K CB -0.482 32.021 32.500 0.005 0.000 0.715 122 K HN 0.524 nan 8.250 nan 0.000 0.439 123 A N 0.000 122.823 122.820 0.005 0.000 2.254 123 A HA 0.000 4.320 4.320 0.001 0.000 0.244 123 A CA 0.000 52.040 52.037 0.005 0.000 0.836 123 A CB 0.000 19.003 19.000 0.004 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486