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 2qou_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 -0.440 114.114 114.554 -0.000 0.000 2.940 2 T HA 0.383 4.733 4.350 0.000 0.000 0.309 2 T C 1.530 176.230 174.700 0.000 0.000 1.056 2 T CA 0.268 62.368 62.100 -0.000 0.000 1.137 2 T CB 0.823 69.691 68.868 -0.000 0.000 0.976 2 T HN 0.742 nan 8.240 nan 0.000 0.547 3 V N 3.671 123.585 119.914 0.000 0.000 2.226 3 V HA -0.366 3.754 4.120 0.000 0.000 0.254 3 V C 2.681 178.775 176.094 0.000 0.000 1.065 3 V CA 2.730 65.030 62.300 0.000 0.000 1.039 3 V CB -1.488 30.335 31.823 0.000 0.000 0.653 3 V HN 0.937 nan 8.190 nan 0.000 0.450 4 N N -0.247 118.454 118.700 0.000 0.000 2.089 4 N HA -0.267 4.473 4.740 0.000 0.000 0.198 4 N C 1.832 177.342 175.510 0.000 0.000 1.017 4 N CA 2.093 55.143 53.050 0.000 0.000 0.880 4 N CB -0.410 38.077 38.487 0.000 0.000 1.042 4 N HN 0.632 nan 8.380 nan 0.000 0.446 5 Q N 0.072 119.872 119.800 0.000 0.000 2.014 5 Q HA -0.144 4.196 4.340 0.000 0.000 0.207 5 Q C 2.151 178.151 176.000 0.000 0.000 0.993 5 Q CA 1.431 57.234 55.803 0.000 0.000 0.850 5 Q CB -0.398 28.340 28.738 0.000 0.000 0.916 5 Q HN 0.455 nan 8.270 nan 0.000 0.417 6 L N 0.207 121.430 121.223 0.000 0.000 2.127 6 L HA -0.183 4.157 4.340 0.000 0.000 0.211 6 L C 2.429 179.299 176.870 0.000 0.000 1.089 6 L CA 0.709 55.549 54.840 0.000 0.000 0.757 6 L CB -0.929 41.130 42.059 0.000 0.000 0.899 6 L HN 0.084 nan 8.230 nan 0.000 0.434 7 V N 0.247 120.161 119.914 0.000 0.000 2.324 7 V HA -0.298 3.822 4.120 0.000 0.000 0.250 7 V C 2.570 178.664 176.094 0.001 0.000 1.060 7 V CA 2.010 64.310 62.300 0.000 0.000 1.042 7 V CB -0.727 31.096 31.823 0.000 0.000 0.650 7 V HN 0.473 nan 8.190 nan 0.000 0.450 8 R N -0.523 119.978 120.500 0.001 0.000 2.189 8 R HA 0.119 4.459 4.340 0.000 0.000 0.203 8 R C 0.699 176.999 176.300 0.001 0.000 1.012 8 R CA 0.300 56.400 56.100 0.001 0.000 1.015 8 R CB 0.167 30.467 30.300 0.000 0.000 0.938 8 R HN 0.208 nan 8.270 nan 0.000 0.472 9 K N 0.792 121.193 120.400 0.001 0.000 2.679 9 K HA 0.276 4.596 4.320 0.000 0.000 0.188 9 K C -2.686 173.914 176.600 0.001 0.000 1.055 9 K CA -2.274 54.013 56.287 0.001 0.000 1.006 9 K CB 1.398 33.898 32.500 0.000 0.000 1.317 9 K HN -0.165 nan 8.250 nan 0.000 0.584 10 P HA -0.025 nan 4.420 nan 0.000 0.269 10 P C -0.467 176.833 177.300 0.001 0.000 1.205 10 P CA -0.157 62.943 63.100 0.001 0.000 0.780 10 P CB 0.542 32.243 31.700 0.001 0.000 0.858 11 R N 1.388 121.889 120.500 0.001 0.000 2.458 11 R HA 0.235 4.575 4.340 0.000 0.000 0.303 11 R C 0.040 176.340 176.300 0.001 0.000 1.013 11 R CA -0.020 56.081 56.100 0.001 0.000 1.026 11 R CB -0.512 29.788 30.300 0.000 0.000 0.948 11 R HN 0.463 nan 8.270 nan 0.000 0.417 12 A N 6.027 128.847 122.820 0.001 0.000 2.376 12 A HA 0.176 4.496 4.320 0.000 0.000 0.298 12 A C 0.957 178.542 177.584 0.001 0.000 1.271 12 A CA -0.507 51.530 52.037 0.001 0.000 0.926 12 A CB 0.267 19.268 19.000 0.001 0.000 1.141 12 A HN 0.569 nan 8.150 nan 0.000 0.539 13 R N 2.280 122.781 120.500 0.001 0.000 2.088 13 R HA 0.192 4.532 4.340 0.000 0.000 0.195 13 R C 0.488 176.789 176.300 0.001 0.000 1.137 13 R CA 1.143 57.244 56.100 0.001 0.000 1.057 13 R CB -0.875 29.426 30.300 0.002 0.000 0.748 13 R HN 0.881 nan 8.270 nan 0.000 0.511 14 K N -1.215 119.187 120.400 0.002 0.000 4.558 14 K HA -0.026 4.294 4.320 0.000 0.000 0.575 14 K C -0.869 175.733 176.600 0.003 0.000 1.033 14 K CA 0.225 56.513 56.287 0.002 0.000 0.923 14 K CB 0.004 32.505 32.500 0.001 0.000 1.661 14 K HN 0.170 nan 8.250 nan 0.000 0.735 15 V N -1.846 118.070 119.914 0.004 0.000 2.872 15 V HA 0.592 4.712 4.120 0.000 0.000 0.367 15 V C 0.627 176.725 176.094 0.006 0.000 1.343 15 V CA -0.046 62.257 62.300 0.005 0.000 1.219 15 V CB 0.185 32.012 31.823 0.007 0.000 1.308 15 V HN 1.050 nan 8.190 nan 0.000 0.610 16 A N 2.392 125.214 122.820 0.004 0.000 2.610 16 A HA 0.183 4.503 4.320 0.000 0.000 0.250 16 A C 1.013 178.600 177.584 0.006 0.000 0.978 16 A CA 1.128 53.167 52.037 0.003 0.000 0.827 16 A CB -0.114 18.887 19.000 0.001 0.000 0.867 16 A HN 0.970 nan 8.150 nan 0.000 0.495 17 K N 2.678 123.083 120.400 0.007 0.000 2.829 17 K HA 0.593 4.913 4.320 0.000 0.000 0.302 17 K C 0.760 177.366 176.600 0.009 0.000 1.028 17 K CA 0.233 56.527 56.287 0.011 0.000 1.054 17 K CB -0.492 32.017 32.500 0.015 0.000 1.279 17 K HN 0.665 nan 8.250 nan 0.000 0.485 18 S N -2.172 113.536 115.700 0.013 0.000 2.766 18 S HA 0.322 4.792 4.470 0.000 0.000 0.307 18 S C 0.269 174.864 174.600 -0.009 0.000 1.121 18 S CA -0.730 57.473 58.200 0.005 0.000 0.980 18 S CB 0.757 63.968 63.200 0.017 0.000 1.159 18 S HN 0.577 nan 8.310 nan 0.000 0.546 19 N N -1.044 117.637 118.700 -0.032 0.000 2.409 19 N HA 0.161 4.901 4.740 0.000 0.000 0.174 19 N C -0.691 174.755 175.510 -0.106 0.000 1.037 19 N CA 0.583 53.596 53.050 -0.062 0.000 0.898 19 N CB 0.638 39.079 38.487 -0.077 0.000 1.010 19 N HN 0.486 nan 8.380 nan 0.000 0.445 20 V N -0.743 119.108 119.914 -0.105 0.000 2.577 20 V HA 0.373 4.493 4.120 0.000 0.000 0.294 20 V C -2.779 173.362 176.094 0.078 0.000 1.052 20 V CA -1.723 60.482 62.300 -0.159 0.000 0.891 20 V CB 1.769 33.222 31.823 -0.617 0.000 1.017 20 V HN -0.034 nan 8.190 nan 0.000 0.436 21 P HA 0.229 nan 4.420 nan 0.000 0.232 21 P C 0.826 178.357 177.300 0.384 0.000 1.738 21 P CA 0.278 63.555 63.100 0.296 0.000 0.948 21 P CB 0.605 32.507 31.700 0.337 0.000 1.943 22 A N 1.715 124.726 122.820 0.318 0.000 2.250 22 A HA 0.140 4.460 4.320 0.000 0.000 0.208 22 A C 0.731 178.362 177.584 0.078 0.000 1.254 22 A CA -0.207 51.997 52.037 0.279 0.000 0.858 22 A CB -1.131 18.038 19.000 0.281 0.000 0.820 22 A HN 0.456 nan 8.150 nan 0.000 0.484 23 L N -1.944 119.305 121.223 0.043 0.000 0.622 23 L HA -0.279 4.061 4.340 0.000 0.000 0.357 23 L C 0.547 177.406 176.870 -0.018 0.000 1.005 23 L CA 1.562 56.375 54.840 -0.045 0.000 1.222 23 L CB -0.948 40.991 42.059 -0.200 0.000 0.023 23 L HN 0.842 nan 8.230 nan 0.000 0.106 24 E N 2.587 122.775 120.200 -0.018 0.000 2.670 24 E HA -0.298 4.052 4.350 0.000 0.000 0.257 24 E C 1.129 177.731 176.600 0.004 0.000 1.186 24 E CA 1.173 57.567 56.400 -0.010 0.000 0.734 24 E CB -1.530 28.158 29.700 -0.021 0.000 1.325 24 E HN 2.054 nan 8.360 nan 0.000 0.426 25 A N -1.692 121.138 122.820 0.017 0.000 3.100 25 A HA -0.375 3.945 4.320 0.000 0.000 0.268 25 A C 1.024 178.621 177.584 0.022 0.000 1.227 25 A CA 1.244 53.294 52.037 0.022 0.000 0.967 25 A CB -2.598 16.411 19.000 0.015 0.000 1.066 25 A HN 0.701 nan 8.150 nan 0.000 0.787 26 C N 1.037 120.348 119.300 0.018 0.000 2.211 26 C HA 0.153 4.613 4.460 0.000 0.000 0.393 26 C C 0.603 175.611 174.990 0.030 0.000 1.531 26 C CA 0.218 59.247 59.018 0.017 0.000 1.465 26 C CB -0.409 27.338 27.740 0.011 0.000 2.534 26 C HN 0.678 nan 8.230 nan 0.000 0.592 27 P HA -0.101 nan 4.420 nan 0.000 0.228 27 P C 0.031 177.354 177.300 0.038 0.000 1.151 27 P CA 1.612 64.727 63.100 0.025 0.000 0.770 27 P CB 0.241 31.950 31.700 0.015 0.000 0.786 28 Q N -1.762 118.062 119.800 0.040 0.000 2.541 28 Q HA 0.397 4.737 4.340 0.000 0.000 0.259 28 Q C -1.272 174.751 176.000 0.039 0.000 0.974 28 Q CA -0.742 55.091 55.803 0.050 0.000 0.955 28 Q CB 1.156 29.917 28.738 0.037 0.000 1.517 28 Q HN -0.197 nan 8.270 nan 0.000 0.412 29 K N 1.597 122.027 120.400 0.049 0.000 2.318 29 K HA 0.527 4.847 4.320 0.000 0.000 0.249 29 K C -0.748 175.866 176.600 0.023 0.000 0.942 29 K CA -0.810 55.492 56.287 0.025 0.000 0.808 29 K CB 3.028 35.538 32.500 0.016 0.000 1.189 29 K HN 0.707 nan 8.250 nan 0.000 0.428 30 R N 0.219 120.725 120.500 0.009 0.000 2.410 30 R HA 0.534 4.874 4.340 0.000 0.000 0.288 30 R C -0.284 176.021 176.300 0.009 0.000 1.051 30 R CA -0.242 55.865 56.100 0.012 0.000 1.021 30 R CB 0.936 31.241 30.300 0.007 0.000 1.032 30 R HN 0.737 nan 8.270 nan 0.000 0.481 31 G N 0.911 109.721 108.800 0.016 0.000 2.612 31 G HA2 0.351 4.311 3.960 0.000 0.000 0.298 31 G HA3 0.351 4.311 3.960 0.000 0.000 0.298 31 G C 0.073 174.988 174.900 0.025 0.000 1.336 31 G CA -0.736 44.374 45.100 0.017 0.000 0.953 31 G HN 0.457 nan 8.290 nan 0.000 0.482 32 V N -0.085 119.848 119.914 0.031 0.000 2.719 32 V HA 0.048 4.168 4.120 0.000 0.000 0.252 32 V C 1.435 177.559 176.094 0.050 0.000 1.065 32 V CA 0.920 63.248 62.300 0.047 0.000 1.086 32 V CB -0.753 31.104 31.823 0.057 0.000 0.700 32 V HN 1.333 nan 8.190 nan 0.000 0.467 33 C N 0.907 120.227 119.300 0.033 0.000 1.695 33 C HA -0.207 4.253 4.460 0.000 0.000 0.241 33 C C 1.566 176.559 174.990 0.005 0.000 0.721 33 C CA 0.533 59.560 59.018 0.016 0.000 3.186 33 C CB -1.669 26.077 27.740 0.010 0.000 1.807 33 C HN 0.661 nan 8.230 nan 0.000 0.272 34 T N 3.662 118.217 114.554 0.001 0.000 2.671 34 T HA 0.025 4.375 4.350 0.000 0.000 0.250 34 T C 0.727 175.377 174.700 -0.084 0.000 1.068 34 T CA 1.701 63.794 62.100 -0.012 0.000 1.177 34 T CB -0.064 68.811 68.868 0.013 0.000 0.876 34 T HN 0.940 nan 8.240 nan 0.000 0.405 35 R N 1.639 122.080 120.500 -0.098 0.000 2.574 35 R HA 0.475 4.815 4.340 0.000 0.000 0.288 35 R C -1.490 174.682 176.300 -0.214 0.000 1.004 35 R CA -0.741 55.231 56.100 -0.214 0.000 0.895 35 R CB 1.318 31.409 30.300 -0.350 0.000 1.191 35 R HN 0.154 nan 8.270 nan 0.000 0.444 36 V N 2.865 122.660 119.914 -0.198 0.000 2.372 36 V HA 0.464 4.584 4.120 0.000 0.000 0.261 36 V C -0.452 175.551 176.094 -0.152 0.000 1.055 36 V CA -0.460 61.768 62.300 -0.121 0.000 0.930 36 V CB -0.289 31.499 31.823 -0.059 0.000 1.031 36 V HN 0.617 nan 8.190 nan 0.000 0.479 37 Y N 3.258 123.549 120.300 -0.015 0.000 2.453 37 Y HA 0.686 5.236 4.550 0.000 0.000 0.344 37 Y C 1.381 177.284 175.900 0.004 0.000 1.323 37 Y CA 0.004 58.104 58.100 -0.000 0.000 1.526 37 Y CB 1.551 40.014 38.460 0.005 0.000 1.603 37 Y HN 0.810 nan 8.280 nan 0.000 0.563 38 T N -2.242 112.477 114.554 0.276 0.000 3.824 38 T HA 0.211 4.561 4.350 0.000 0.000 0.232 38 T C -0.591 174.172 174.700 0.104 0.000 0.927 38 T CA -0.747 61.443 62.100 0.150 0.000 1.620 38 T CB -1.002 67.939 68.868 0.120 0.000 0.762 38 T HN 0.645 nan 8.240 nan 0.000 0.619 39 T N 0.112 114.702 114.554 0.060 0.000 2.816 39 T HA 0.631 4.981 4.350 0.000 0.000 0.282 39 T C 0.677 175.373 174.700 -0.007 0.000 0.993 39 T CA -0.196 61.900 62.100 -0.007 0.000 0.994 39 T CB 1.022 69.847 68.868 -0.072 0.000 1.025 39 T HN 0.689 nan 8.240 nan 0.000 0.529 40 T N -0.613 113.927 114.554 -0.023 0.000 2.922 40 T HA 0.585 4.935 4.350 0.000 0.000 0.285 40 T C -2.240 172.435 174.700 -0.042 0.000 1.005 40 T CA -1.666 60.420 62.100 -0.023 0.000 1.061 40 T CB 0.767 69.624 68.868 -0.018 0.000 1.007 40 T HN 0.642 nan 8.240 nan 0.000 0.502 41 P HA 0.183 nan 4.420 nan 0.000 0.280 41 P C 0.637 177.908 177.300 -0.049 0.000 1.278 41 P CA -0.567 62.498 63.100 -0.058 0.000 0.787 41 P CB 0.723 32.390 31.700 -0.055 0.000 1.163 42 K N 0.371 120.741 120.400 -0.050 0.000 2.174 42 K HA -0.066 4.254 4.320 0.000 0.000 0.186 42 K C 1.848 178.429 176.600 -0.032 0.000 1.082 42 K CA 1.341 57.603 56.287 -0.041 0.000 1.067 42 K CB -0.669 31.806 32.500 -0.042 0.000 1.449 42 K HN 0.416 nan 8.250 nan 0.000 0.474 43 K N 0.715 121.099 120.400 -0.028 0.000 2.159 43 K HA 0.093 4.413 4.320 0.000 0.000 0.210 43 K C -0.356 176.233 176.600 -0.018 0.000 1.026 43 K CA 0.053 56.327 56.287 -0.021 0.000 0.959 43 K CB -1.305 31.183 32.500 -0.019 0.000 0.890 43 K HN 0.247 nan 8.250 nan 0.000 0.459 44 P HA -0.119 nan 4.420 nan 0.000 0.220 44 P C -0.477 176.815 177.300 -0.014 0.000 1.148 44 P CA 1.088 64.179 63.100 -0.014 0.000 0.803 44 P CB -0.076 31.616 31.700 -0.013 0.000 0.782 45 N N -0.518 118.171 118.700 -0.018 0.000 2.482 45 N HA 0.374 5.114 4.740 0.000 0.000 0.279 45 N C -0.647 174.853 175.510 -0.017 0.000 1.182 45 N CA -0.530 52.510 53.050 -0.018 0.000 0.969 45 N CB 1.061 39.533 38.487 -0.024 0.000 1.201 45 N HN -0.123 nan 8.380 nan 0.000 0.523 46 S N -0.059 115.633 115.700 -0.013 0.000 2.614 46 S HA 0.759 5.229 4.470 0.000 0.000 0.275 46 S C -1.432 173.166 174.600 -0.004 0.000 1.161 46 S CA -0.257 57.938 58.200 -0.009 0.000 0.969 46 S CB 0.849 64.046 63.200 -0.005 0.000 1.059 46 S HN 0.822 nan 8.310 nan 0.000 0.482 47 A N 2.948 125.766 122.820 -0.003 0.000 2.775 47 A HA 0.598 4.918 4.320 0.000 0.000 0.305 47 A C -2.018 175.574 177.584 0.013 0.000 1.082 47 A CA -0.442 51.600 52.037 0.008 0.000 0.591 47 A CB 0.018 19.024 19.000 0.010 0.000 1.472 47 A HN 1.576 nan 8.150 nan 0.000 0.636 48 L N -2.162 119.080 121.223 0.031 0.000 2.594 48 L HA 0.732 5.073 4.340 0.000 0.000 0.245 48 L C -0.212 176.702 176.870 0.074 0.000 1.460 48 L CA -0.760 54.108 54.840 0.045 0.000 0.865 48 L CB 0.685 42.776 42.059 0.054 0.000 1.131 48 L HN 0.405 nan 8.230 nan 0.000 0.506 49 R N 1.898 122.430 120.500 0.053 0.000 2.504 49 R HA 0.102 4.442 4.340 0.000 0.000 0.291 49 R C -0.091 176.332 176.300 0.205 0.000 0.974 49 R CA 0.480 56.644 56.100 0.107 0.000 1.077 49 R CB 0.145 30.374 30.300 -0.118 0.000 0.926 49 R HN 0.442 nan 8.270 nan 0.000 0.407 50 K N 2.735 123.341 120.400 0.342 0.000 2.262 50 K HA 0.200 4.520 4.320 0.000 0.000 0.288 50 K C -0.187 176.532 176.600 0.198 0.000 1.090 50 K CA -0.330 56.050 56.287 0.156 0.000 0.918 50 K CB 0.598 33.074 32.500 -0.039 0.000 1.139 50 K HN 0.213 nan 8.250 nan 0.000 0.462 51 V N 1.414 121.432 119.914 0.173 0.000 3.369 51 V HA 0.497 4.617 4.120 0.000 0.000 0.301 51 V C 0.052 176.206 176.094 0.099 0.000 1.184 51 V CA -0.904 61.506 62.300 0.183 0.000 1.013 51 V CB 1.498 33.429 31.823 0.180 0.000 1.230 51 V HN 1.010 nan 8.190 nan 0.000 0.464 52 C N 0.186 119.556 119.300 0.116 0.000 3.274 52 C HA 0.623 5.083 4.460 0.000 0.000 0.415 52 C C -0.794 174.246 174.990 0.084 0.000 1.009 52 C CA -1.078 57.984 59.018 0.073 0.000 1.163 52 C CB 0.553 28.293 27.740 -0.000 0.000 1.549 52 C HN 1.008 nan 8.230 nan 0.000 0.599 53 R N 1.986 122.536 120.500 0.084 0.000 2.539 53 R HA 0.811 5.151 4.340 0.000 0.000 0.275 53 R C -0.661 175.655 176.300 0.027 0.000 1.077 53 R CA -0.091 56.049 56.100 0.067 0.000 1.097 53 R CB 0.944 31.297 30.300 0.087 0.000 1.018 53 R HN 0.814 nan 8.270 nan 0.000 0.483 54 V N 3.576 123.497 119.914 0.013 0.000 2.962 54 V HA 0.412 4.532 4.120 0.000 0.000 0.313 54 V C -0.317 175.785 176.094 0.014 0.000 1.099 54 V CA -0.870 61.435 62.300 0.008 0.000 0.971 54 V CB 2.022 33.841 31.823 -0.007 0.000 1.028 54 V HN 0.761 nan 8.190 nan 0.000 0.430 55 R N 2.627 123.143 120.500 0.026 0.000 3.194 55 R HA 0.473 4.813 4.340 0.000 0.000 0.306 55 R C -0.402 175.917 176.300 0.032 0.000 1.347 55 R CA -0.397 55.726 56.100 0.038 0.000 1.540 55 R CB -0.012 30.313 30.300 0.043 0.000 1.352 55 R HN 0.705 nan 8.270 nan 0.000 0.621 56 L N 1.111 122.350 121.223 0.027 0.000 2.586 56 L HA -0.165 4.176 4.340 0.000 0.000 0.307 56 L C 2.079 178.944 176.870 -0.009 0.000 1.274 56 L CA 0.865 55.708 54.840 0.005 0.000 0.857 56 L CB 0.499 42.554 42.059 -0.006 0.000 1.099 56 L HN 0.589 nan 8.230 nan 0.000 0.525 57 T N -1.261 113.277 114.554 -0.027 0.000 2.778 57 T HA -0.207 4.143 4.350 0.000 0.000 0.269 57 T C 1.318 175.979 174.700 -0.065 0.000 1.050 57 T CA 1.439 63.518 62.100 -0.035 0.000 1.137 57 T CB -0.405 68.442 68.868 -0.036 0.000 0.860 57 T HN 0.801 nan 8.240 nan 0.000 0.468 58 N N 1.913 120.535 118.700 -0.130 0.000 2.449 58 N HA 0.153 4.893 4.740 0.000 0.000 0.191 58 N C 1.242 176.642 175.510 -0.184 0.000 1.161 58 N CA 0.659 53.570 53.050 -0.231 0.000 0.863 58 N CB -0.807 37.413 38.487 -0.447 0.000 0.980 58 N HN 0.791 nan 8.380 nan 0.000 0.458 59 G N 0.040 108.828 108.800 -0.021 0.000 2.289 59 G HA2 -0.230 3.730 3.960 0.000 0.000 0.280 59 G HA3 -0.230 3.730 3.960 0.000 0.000 0.280 59 G C -1.001 174.139 174.900 0.401 0.000 1.089 59 G CA -0.262 44.912 45.100 0.123 0.000 0.939 59 G HN 0.278 nan 8.290 nan 0.000 0.499 60 F N 0.436 120.365 119.950 -0.035 0.000 2.460 60 F HA 0.425 4.952 4.527 0.000 0.000 0.341 60 F C 0.311 176.064 175.800 -0.078 0.000 1.130 60 F CA -2.164 55.803 58.000 -0.056 0.000 0.962 60 F CB 1.780 40.735 39.000 -0.076 0.000 1.171 60 F HN 0.071 nan 8.300 nan 0.000 0.436 61 E N 4.217 124.442 120.200 0.041 0.000 1.979 61 E HA 0.229 4.579 4.350 0.000 0.000 0.285 61 E C 0.093 176.655 176.600 -0.062 0.000 1.188 61 E CA -0.118 56.278 56.400 -0.006 0.000 1.214 61 E CB 0.375 30.072 29.700 -0.005 0.000 1.210 61 E HN 0.357 nan 8.360 nan 0.000 0.477 62 V N -0.758 119.091 119.914 -0.107 0.000 3.096 62 V HA 0.732 4.852 4.120 0.000 0.000 0.319 62 V C 0.269 176.296 176.094 -0.112 0.000 1.082 62 V CA -0.898 61.285 62.300 -0.195 0.000 1.022 62 V CB 1.763 33.248 31.823 -0.564 0.000 1.103 62 V HN 0.365 nan 8.190 nan 0.000 0.455 63 T N 0.294 114.817 114.554 -0.051 0.000 2.786 63 T HA 0.708 5.058 4.350 0.000 0.000 0.283 63 T C -0.194 174.564 174.700 0.098 0.000 0.992 63 T CA 0.036 62.158 62.100 0.037 0.000 0.954 63 T CB 0.914 69.820 68.868 0.063 0.000 0.934 63 T HN 1.528 nan 8.240 nan 0.000 0.440 64 S N 3.330 119.099 115.700 0.115 0.000 2.503 64 S HA 0.567 5.037 4.470 0.000 0.000 0.301 64 S C -0.682 174.047 174.600 0.215 0.000 1.087 64 S CA -0.927 57.384 58.200 0.185 0.000 1.042 64 S CB 1.107 64.426 63.200 0.198 0.000 1.043 64 S HN 0.724 nan 8.310 nan 0.000 0.489 65 Y N 2.659 123.018 120.300 0.097 0.000 2.379 65 Y HA 0.519 5.069 4.550 0.000 0.000 0.337 65 Y C -0.635 175.417 175.900 0.252 0.000 1.238 65 Y CA -0.968 57.222 58.100 0.149 0.000 1.405 65 Y CB 0.445 38.973 38.460 0.114 0.000 1.310 65 Y HN 0.652 nan 8.280 nan 0.000 0.569 66 I N 5.474 125.686 120.570 -0.596 0.000 2.412 66 I HA 0.334 4.504 4.170 0.000 0.000 0.279 66 I C 0.837 176.422 176.117 -0.887 0.000 1.063 66 I CA -0.269 60.713 61.300 -0.531 0.000 1.193 66 I CB 0.477 38.279 38.000 -0.329 0.000 1.370 66 I HN 0.784 nan 8.210 nan 0.000 0.479 67 G N 3.413 111.833 108.800 -0.633 0.000 2.661 67 G HA2 0.433 4.393 3.960 0.000 0.000 0.272 67 G HA3 0.433 4.393 3.960 0.000 0.000 0.272 67 G C 0.487 175.276 174.900 -0.186 0.000 1.296 67 G CA 0.272 45.168 45.100 -0.339 0.000 0.998 67 G HN 1.041 nan 8.290 nan 0.000 0.553 68 G N -1.193 107.499 108.800 -0.181 0.000 2.877 68 G HA2 -0.073 3.887 3.960 0.000 0.000 0.279 68 G HA3 -0.073 3.887 3.960 0.000 0.000 0.279 68 G C -0.324 174.496 174.900 -0.135 0.000 1.431 68 G CA 0.240 45.168 45.100 -0.287 0.000 0.883 68 G HN 0.893 nan 8.290 nan 0.000 0.547 69 E N -0.114 120.017 120.200 -0.115 0.000 2.204 69 E HA 0.547 4.897 4.350 0.000 0.000 0.276 69 E C 0.615 177.211 176.600 -0.007 0.000 0.974 69 E CA -0.252 56.126 56.400 -0.038 0.000 0.815 69 E CB 1.442 31.115 29.700 -0.046 0.000 1.119 69 E HN 2.162 nan 8.360 nan 0.000 0.393 70 G N 3.675 112.500 108.800 0.042 0.000 2.331 70 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 70 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 70 G C 0.333 175.236 174.900 0.005 0.000 0.879 70 G CA 0.595 45.707 45.100 0.020 0.000 1.287 70 G HN 0.724 nan 8.290 nan 0.000 0.383 71 H N 0.934 119.983 119.070 -0.035 0.000 2.022 71 H HA 0.316 4.872 4.556 0.000 0.000 0.247 71 H C 1.284 176.597 175.328 -0.025 0.000 1.663 71 H CA 0.886 56.912 56.048 -0.035 0.000 1.440 71 H CB 0.267 30.006 29.762 -0.038 0.000 1.744 71 H HN 0.782 nan 8.280 nan 0.000 0.639 72 N N -1.151 117.460 118.700 -0.148 0.000 1.960 72 N HA -0.040 4.701 4.740 0.000 0.000 0.271 72 N C -0.303 175.195 175.510 -0.020 0.000 1.288 72 N CA -0.125 52.824 53.050 -0.168 0.000 0.759 72 N CB 0.151 38.595 38.487 -0.071 0.000 1.444 72 N HN 0.408 nan 8.380 nan 0.000 0.574 73 L N 2.155 123.466 121.223 0.147 0.000 2.706 73 L HA -0.041 4.299 4.340 0.000 0.000 0.282 73 L C 1.369 178.291 176.870 0.086 0.000 1.219 73 L CA 0.565 55.478 54.840 0.122 0.000 0.935 73 L CB -0.023 42.118 42.059 0.137 0.000 1.204 73 L HN 0.230 nan 8.230 nan 0.000 0.491 74 Q N 2.559 122.371 119.800 0.021 0.000 2.972 74 Q HA 0.008 4.348 4.340 0.000 0.000 0.228 74 Q C 1.065 177.027 176.000 -0.064 0.000 1.152 74 Q CA 0.286 56.079 55.803 -0.017 0.000 0.505 74 Q CB 0.289 29.015 28.738 -0.020 0.000 5.275 74 Q HN 0.677 nan 8.270 nan 0.000 0.346 75 E N -0.221 119.897 120.200 -0.137 0.000 2.034 75 E HA -0.049 4.301 4.350 0.000 0.000 0.192 75 E C 0.242 176.618 176.600 -0.373 0.000 0.963 75 E CA 0.740 56.943 56.400 -0.328 0.000 0.831 75 E CB 0.101 29.492 29.700 -0.514 0.000 0.801 75 E HN 0.371 nan 8.360 nan 0.000 0.463 76 H N 0.626 119.695 119.070 -0.003 0.000 2.508 76 H HA 0.332 4.888 4.556 0.000 0.000 0.224 76 H C -0.641 174.689 175.328 0.003 0.000 1.723 76 H CA -0.081 55.967 56.048 -0.000 0.000 1.251 76 H CB -0.455 29.306 29.762 -0.002 0.000 1.627 76 H HN 0.048 nan 8.280 nan 0.000 0.543 77 S N 0.139 115.875 115.700 0.060 0.000 2.537 77 S HA 0.480 4.950 4.470 0.000 0.000 0.301 77 S C 0.232 174.857 174.600 0.042 0.000 1.092 77 S CA -0.886 57.342 58.200 0.048 0.000 1.048 77 S CB 2.407 65.624 63.200 0.030 0.000 1.053 77 S HN 0.088 nan 8.310 nan 0.000 0.501 78 V N 3.497 123.433 119.914 0.037 0.000 2.498 78 V HA 0.513 4.633 4.120 0.000 0.000 0.279 78 V C 0.374 176.485 176.094 0.027 0.000 1.048 78 V CA -0.355 61.963 62.300 0.030 0.000 0.967 78 V CB 0.091 31.929 31.823 0.025 0.000 0.988 78 V HN 0.936 nan 8.190 nan 0.000 0.473 79 I N 2.514 123.100 120.570 0.027 0.000 3.509 79 I HA 0.796 4.966 4.170 0.000 0.000 0.311 79 I C -1.651 174.483 176.117 0.029 0.000 1.178 79 I CA -1.155 60.163 61.300 0.029 0.000 0.963 79 I CB 2.246 40.266 38.000 0.032 0.000 1.352 79 I HN 0.437 nan 8.210 nan 0.000 0.482 80 L N 1.481 122.726 121.223 0.036 0.000 2.376 80 L HA 0.658 4.998 4.340 0.000 0.000 0.258 80 L C -1.242 175.667 176.870 0.065 0.000 1.013 80 L CA -0.613 54.251 54.840 0.041 0.000 0.822 80 L CB 2.155 44.233 42.059 0.032 0.000 1.388 80 L HN 0.410 nan 8.230 nan 0.000 0.413 81 I N 2.102 122.722 120.570 0.083 0.000 2.562 81 I HA 0.472 4.642 4.170 0.000 0.000 0.301 81 I C 0.686 176.885 176.117 0.137 0.000 1.003 81 I CA -0.291 61.093 61.300 0.139 0.000 1.127 81 I CB 1.604 39.713 38.000 0.182 0.000 1.304 81 I HN 0.723 nan 8.210 nan 0.000 0.446 82 R N 2.396 122.997 120.500 0.168 0.000 2.225 82 R HA 0.407 4.747 4.340 0.000 0.000 0.194 82 R C 0.718 177.091 176.300 0.123 0.000 0.949 82 R CA 0.795 56.969 56.100 0.123 0.000 1.088 82 R CB 0.844 31.202 30.300 0.096 0.000 1.106 82 R HN 0.971 nan 8.270 nan 0.000 0.566 83 G N -0.640 108.255 108.800 0.158 0.000 2.447 83 G HA2 0.209 4.169 3.960 0.000 0.000 0.220 83 G HA3 0.209 4.169 3.960 0.000 0.000 0.220 83 G C -0.264 174.646 174.900 0.017 0.000 1.261 83 G CA -0.512 44.598 45.100 0.016 0.000 1.000 83 G HN 0.836 nan 8.290 nan 0.000 0.515 84 G N -0.836 107.920 108.800 -0.073 0.000 3.138 84 G HA2 0.334 4.294 3.960 0.000 0.000 0.685 84 G HA3 0.334 4.294 3.960 0.000 0.000 0.685 84 G C 0.116 174.945 174.900 -0.119 0.000 0.995 84 G CA 1.094 46.170 45.100 -0.039 0.000 0.849 84 G HN 2.130 nan 8.290 nan 0.000 0.537 85 R N 0.234 120.660 120.500 -0.122 0.000 2.553 85 R HA 0.809 5.149 4.340 0.000 0.000 0.263 85 R C 0.169 176.396 176.300 -0.122 0.000 1.066 85 R CA -0.436 55.578 56.100 -0.144 0.000 1.135 85 R CB 1.535 31.767 30.300 -0.114 0.000 1.148 85 R HN 1.350 nan 8.270 nan 0.000 0.558 86 V N 0.031 119.861 119.914 -0.139 0.000 2.443 86 V HA 0.334 4.454 4.120 0.000 0.000 0.293 86 V C 0.757 176.788 176.094 -0.106 0.000 1.021 86 V CA -1.127 61.097 62.300 -0.127 0.000 0.848 86 V CB 1.301 32.998 31.823 -0.210 0.000 0.998 86 V HN 0.915 nan 8.190 nan 0.000 0.424 87 K N 3.262 123.616 120.400 -0.076 0.000 2.000 87 K HA -0.196 4.124 4.320 0.000 0.000 0.218 87 K C 1.428 177.983 176.600 -0.075 0.000 1.053 87 K CA 2.599 58.848 56.287 -0.064 0.000 0.946 87 K CB -0.359 32.113 32.500 -0.046 0.000 0.723 87 K HN 0.837 nan 8.250 nan 0.000 0.446 88 D N -0.315 120.032 120.400 -0.087 0.000 2.280 88 D HA -0.143 4.497 4.640 0.000 0.000 0.206 88 D C -0.162 176.074 176.300 -0.108 0.000 0.988 88 D CA 0.816 54.760 54.000 -0.094 0.000 0.886 88 D CB 0.026 40.760 40.800 -0.109 0.000 0.914 88 D HN 0.099 nan 8.370 nan 0.000 0.473 89 L N 1.886 123.033 121.223 -0.126 0.000 2.356 89 L HA 0.302 4.642 4.340 0.000 0.000 0.264 89 L C -2.352 174.470 176.870 -0.081 0.000 1.029 89 L CA -1.847 52.923 54.840 -0.115 0.000 0.897 89 L CB 0.889 42.853 42.059 -0.158 0.000 1.256 89 L HN -0.208 nan 8.230 nan 0.000 0.444 90 P HA 0.216 nan 4.420 nan 0.000 0.271 90 P C 0.852 178.129 177.300 -0.038 0.000 1.216 90 P CA 0.586 63.657 63.100 -0.049 0.000 0.771 90 P CB 1.711 33.383 31.700 -0.047 0.000 0.864 91 G N 1.900 110.687 108.800 -0.021 0.000 2.225 91 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 91 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 91 G C -0.071 174.852 174.900 0.038 0.000 0.988 91 G CA 0.001 45.101 45.100 0.001 0.000 0.625 91 G HN 0.522 nan 8.290 nan 0.000 0.527 92 V N 1.249 121.174 119.914 0.020 0.000 2.270 92 V HA 0.509 4.629 4.120 0.000 0.000 0.263 92 V C 1.000 177.104 176.094 0.017 0.000 1.066 92 V CA -0.134 62.198 62.300 0.053 0.000 0.857 92 V CB 0.870 32.700 31.823 0.011 0.000 1.099 92 V HN 0.358 nan 8.190 nan 0.000 0.476 93 R N 2.101 122.648 120.500 0.078 0.000 2.432 93 R HA 0.365 4.705 4.340 0.000 0.000 0.260 93 R C -0.352 175.756 176.300 -0.320 0.000 0.935 93 R CA 0.088 56.102 56.100 -0.142 0.000 1.080 93 R CB 0.164 30.334 30.300 -0.218 0.000 1.155 93 R HN 0.617 nan 8.270 nan 0.000 0.531 94 Y N -1.288 118.984 120.300 -0.047 0.000 2.650 94 Y HA 0.526 5.076 4.550 0.000 0.000 0.331 94 Y C 0.355 176.240 175.900 -0.025 0.000 1.082 94 Y CA -1.019 57.080 58.100 -0.001 0.000 1.171 94 Y CB 1.429 39.918 38.460 0.048 0.000 1.326 94 Y HN -0.108 nan 8.280 nan 0.000 0.513 95 H N -1.570 117.646 119.070 0.243 0.000 2.990 95 H HA 0.490 5.046 4.556 0.000 0.000 0.343 95 H C -1.307 174.091 175.328 0.117 0.000 1.270 95 H CA -1.089 55.057 56.048 0.165 0.000 1.118 95 H CB 2.188 32.024 29.762 0.123 0.000 1.861 95 H HN 0.642 nan 8.280 nan 0.000 0.544 96 T N 0.054 114.748 114.554 0.233 0.000 2.823 96 T HA 0.325 4.675 4.350 0.000 0.000 0.279 96 T C -0.339 174.381 174.700 0.033 0.000 0.998 96 T CA -0.957 61.203 62.100 0.101 0.000 0.994 96 T CB 1.326 70.228 68.868 0.057 0.000 0.960 96 T HN 0.239 nan 8.240 nan 0.000 0.448 97 V N 3.767 123.699 119.914 0.031 0.000 2.229 97 V HA 0.174 4.294 4.120 0.000 0.000 0.245 97 V C 1.095 177.190 176.094 0.003 0.000 1.243 97 V CA -0.543 61.758 62.300 0.002 0.000 1.176 97 V CB -1.239 30.590 31.823 0.009 0.000 1.323 97 V HN 0.757 nan 8.190 nan 0.000 0.499 98 R N 3.473 123.973 120.500 0.001 0.000 2.498 98 R HA 0.323 4.663 4.340 0.000 0.000 0.334 98 R C 1.228 177.545 176.300 0.028 0.000 1.106 98 R CA 0.793 56.909 56.100 0.028 0.000 0.995 98 R CB 0.047 30.389 30.300 0.069 0.000 0.989 98 R HN 0.937 nan 8.270 nan 0.000 0.455 99 G N 0.984 109.797 108.800 0.022 0.000 3.819 99 G HA2 -0.092 3.868 3.960 0.000 0.000 0.210 99 G HA3 -0.092 3.868 3.960 0.000 0.000 0.210 99 G C -0.237 174.670 174.900 0.013 0.000 1.018 99 G CA 0.051 45.162 45.100 0.018 0.000 0.882 99 G HN 0.698 nan 8.290 nan 0.000 0.377 100 A N 0.375 123.202 122.820 0.011 0.000 2.269 100 A HA 0.938 5.258 4.320 0.000 0.000 0.319 100 A C 1.015 178.607 177.584 0.013 0.000 1.110 100 A CA 0.362 52.405 52.037 0.010 0.000 0.847 100 A CB 0.522 19.526 19.000 0.008 0.000 1.161 100 A HN 1.453 nan 8.150 nan 0.000 0.497 101 L N -1.348 119.882 121.223 0.012 0.000 7.544 101 L HA -0.298 4.042 4.340 0.000 0.000 0.055 101 L C 0.544 177.423 176.870 0.015 0.000 1.403 101 L CA 0.838 55.687 54.840 0.014 0.000 1.513 101 L CB -0.792 41.277 42.059 0.017 0.000 2.856 101 L HN 0.818 nan 8.230 nan 0.000 1.159 102 D N -0.393 120.018 120.400 0.018 0.000 2.348 102 D HA -0.003 4.637 4.640 0.000 0.000 0.216 102 D C 0.726 177.039 176.300 0.022 0.000 0.970 102 D CA 1.015 55.027 54.000 0.019 0.000 0.889 102 D CB -0.354 40.460 40.800 0.023 0.000 0.912 102 D HN 0.409 nan 8.370 nan 0.000 0.524 103 C N 3.025 122.340 119.300 0.025 0.000 2.345 103 C HA 0.366 4.826 4.460 0.000 0.000 0.349 103 C C 1.304 176.310 174.990 0.026 0.000 1.130 103 C CA -0.865 58.171 59.018 0.030 0.000 1.574 103 C CB -2.051 25.708 27.740 0.031 0.000 2.108 103 C HN 0.265 nan 8.230 nan 0.000 0.516 104 S N 5.006 120.720 115.700 0.023 0.000 2.612 104 S HA 0.554 5.024 4.470 0.000 0.000 0.253 104 S C 0.454 175.070 174.600 0.027 0.000 1.346 104 S CA 0.208 58.419 58.200 0.019 0.000 0.976 104 S CB 0.630 63.835 63.200 0.008 0.000 0.949 104 S HN 1.211 nan 8.310 nan 0.000 0.584 105 G N -0.733 108.084 108.800 0.028 0.000 2.454 105 G HA2 0.546 4.506 3.960 0.000 0.000 0.329 105 G HA3 0.546 4.506 3.960 0.000 0.000 0.329 105 G C -0.510 174.411 174.900 0.034 0.000 1.177 105 G CA -1.038 44.090 45.100 0.046 0.000 0.951 105 G HN 0.849 nan 8.290 nan 0.000 0.485 106 V N 0.662 120.601 119.914 0.042 0.000 2.843 106 V HA 0.042 4.162 4.120 0.000 0.000 0.305 106 V C 0.291 176.381 176.094 -0.006 0.000 1.120 106 V CA 0.293 62.585 62.300 -0.014 0.000 1.254 106 V CB 0.241 32.007 31.823 -0.095 0.000 0.901 106 V HN 0.819 nan 8.190 nan 0.000 0.503 107 K N 2.375 122.761 120.400 -0.022 0.000 2.185 107 K HA 0.638 4.958 4.320 0.000 0.000 0.240 107 K C 0.328 176.916 176.600 -0.021 0.000 0.983 107 K CA -0.602 55.676 56.287 -0.015 0.000 0.873 107 K CB 0.704 33.194 32.500 -0.017 0.000 1.118 107 K HN 0.558 nan 8.250 nan 0.000 0.441 108 D N -1.917 118.476 120.400 -0.012 0.000 2.527 108 D HA -0.235 4.405 4.640 0.000 0.000 0.160 108 D C 0.112 176.406 176.300 -0.010 0.000 1.646 108 D CA 1.584 55.577 54.000 -0.012 0.000 1.652 108 D CB -0.869 39.919 40.800 -0.019 0.000 1.337 108 D HN 0.597 nan 8.370 nan 0.000 0.432 109 R N 2.152 122.642 120.500 -0.016 0.000 2.500 109 R HA -0.048 4.292 4.340 0.000 0.000 0.281 109 R C 1.234 177.545 176.300 0.018 0.000 0.953 109 R CA 1.010 57.106 56.100 -0.008 0.000 1.108 109 R CB 0.499 30.796 30.300 -0.004 0.000 0.901 109 R HN 0.096 nan 8.270 nan 0.000 0.410 110 K N 2.777 123.190 120.400 0.022 0.000 2.418 110 K HA 0.095 4.415 4.320 0.000 0.000 0.208 110 K C -0.025 176.599 176.600 0.040 0.000 1.261 110 K CA 0.534 56.837 56.287 0.027 0.000 0.874 110 K CB 0.014 32.523 32.500 0.016 0.000 1.451 110 K HN 0.630 nan 8.250 nan 0.000 0.466 111 Q N 0.874 120.700 119.800 0.043 0.000 2.352 111 Q HA 0.368 4.708 4.340 0.000 0.000 0.260 111 Q C -0.182 175.874 176.000 0.093 0.000 0.976 111 Q CA 0.182 56.017 55.803 0.054 0.000 0.881 111 Q CB 0.661 29.427 28.738 0.046 0.000 1.235 111 Q HN 0.357 nan 8.270 nan 0.000 0.419 112 A N 2.133 124.999 122.820 0.077 0.000 2.578 112 A HA -0.268 4.052 4.320 0.000 0.000 0.298 112 A C 0.878 178.524 177.584 0.103 0.000 1.472 112 A CA 1.016 53.101 52.037 0.080 0.000 0.734 112 A CB -1.210 17.866 19.000 0.127 0.000 1.091 112 A HN 0.938 nan 8.150 nan 0.000 0.426 113 R N 0.152 120.691 120.500 0.064 0.000 2.090 113 R HA -0.068 4.272 4.340 0.000 0.000 0.228 113 R C 2.465 178.779 176.300 0.023 0.000 1.110 113 R CA 1.477 57.616 56.100 0.064 0.000 0.973 113 R CB -0.212 30.112 30.300 0.040 0.000 0.869 113 R HN 0.710 nan 8.270 nan 0.000 0.440 114 S N 1.036 116.726 115.700 -0.017 0.000 2.377 114 S HA -0.173 4.297 4.470 0.000 0.000 0.224 114 S C 0.626 175.162 174.600 -0.106 0.000 1.042 114 S CA 1.394 59.564 58.200 -0.051 0.000 1.086 114 S CB -0.179 62.986 63.200 -0.059 0.000 0.995 114 S HN 0.303 nan 8.310 nan 0.000 0.428 115 K N 0.087 120.355 120.400 -0.219 0.000 2.319 115 K HA 0.185 4.505 4.320 0.000 0.000 0.265 115 K C -0.128 176.212 176.600 -0.434 0.000 1.000 115 K CA 0.135 56.131 56.287 -0.486 0.000 0.943 115 K CB 0.053 32.046 32.500 -0.845 0.000 0.950 115 K HN 0.443 nan 8.250 nan 0.000 0.485 116 Y N -1.026 119.247 120.300 -0.044 0.000 4.929 116 Y HA -0.261 4.289 4.550 0.000 0.000 0.253 116 Y C 0.806 176.690 175.900 -0.028 0.000 0.946 116 Y CA 0.330 58.405 58.100 -0.042 0.000 1.905 116 Y CB -2.128 36.311 38.460 -0.035 0.000 1.400 116 Y HN 1.030 nan 8.280 nan 0.000 0.531 117 G N 0.743 109.575 108.800 0.053 0.000 2.349 117 G HA2 -0.004 3.956 3.960 0.000 0.000 0.223 117 G HA3 -0.004 3.956 3.960 0.000 0.000 0.223 117 G C -0.742 174.189 174.900 0.052 0.000 0.736 117 G CA 0.137 45.258 45.100 0.035 0.000 1.073 117 G HN 0.833 nan 8.290 nan 0.000 0.308 118 V N 3.817 123.758 119.914 0.045 0.000 2.488 118 V HA 0.357 4.477 4.120 0.000 0.000 0.293 118 V C 0.468 176.577 176.094 0.025 0.000 1.027 118 V CA -1.456 60.869 62.300 0.042 0.000 0.862 118 V CB 1.612 33.471 31.823 0.060 0.000 1.008 118 V HN 0.681 nan 8.190 nan 0.000 0.428 119 K N 2.415 122.826 120.400 0.018 0.000 2.202 119 K HA 0.321 4.641 4.320 0.000 0.000 0.238 119 K C 0.420 177.027 176.600 0.012 0.000 1.070 119 K CA -0.539 55.755 56.287 0.012 0.000 0.859 119 K CB 0.811 33.316 32.500 0.009 0.000 1.140 119 K HN 0.491 nan 8.250 nan 0.000 0.515 120 R N 1.798 122.304 120.500 0.009 0.000 2.491 120 R HA 0.010 4.350 4.340 0.000 0.000 0.283 120 R C -1.078 175.227 176.300 0.008 0.000 1.072 120 R CA -1.072 55.033 56.100 0.008 0.000 1.048 120 R CB 0.309 30.612 30.300 0.006 0.000 0.983 120 R HN 0.434 nan 8.270 nan 0.000 0.450 121 P HA -0.193 nan 4.420 nan 0.000 0.214 121 P C -0.104 177.199 177.300 0.005 0.000 1.163 121 P CA 1.990 65.094 63.100 0.007 0.000 0.883 121 P CB 0.359 32.063 31.700 0.007 0.000 0.788 122 K N -3.896 116.506 120.400 0.004 0.000 2.469 122 K HA 0.497 4.817 4.320 0.000 0.000 0.143 122 K C 0.281 176.883 176.600 0.003 0.000 2.062 122 K CA 0.368 56.657 56.287 0.003 0.000 1.292 122 K CB -0.134 32.367 32.500 0.002 0.000 2.267 122 K HN 0.267 nan 8.250 nan 0.000 0.535 123 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 52.039 52.037 0.003 0.000 0.836 123 A CB 0.000 19.002 19.000 0.002 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486