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 2qbb_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 -1.334 113.220 114.554 -0.000 0.000 2.923 2 T HA 0.244 4.594 4.350 -0.000 0.000 0.309 2 T C 1.627 176.327 174.700 -0.000 0.000 1.059 2 T CA 0.382 62.482 62.100 -0.000 0.000 1.133 2 T CB 0.432 69.300 68.868 -0.000 0.000 1.053 2 T HN 0.911 nan 8.240 nan 0.000 0.530 3 V N 3.672 123.586 119.914 -0.000 0.000 2.236 3 V HA -0.371 3.749 4.120 -0.000 0.000 0.255 3 V C 2.688 178.782 176.094 0.000 0.000 1.068 3 V CA 2.749 65.049 62.300 -0.000 0.000 1.044 3 V CB -1.469 30.354 31.823 0.000 0.000 0.653 3 V HN 0.946 nan 8.190 nan 0.000 0.448 4 N N -0.203 118.498 118.700 0.000 0.000 2.073 4 N HA -0.281 4.459 4.740 -0.000 0.000 0.199 4 N C 1.807 177.317 175.510 0.000 0.000 1.023 4 N CA 2.208 55.258 53.050 0.000 0.000 0.880 4 N CB -0.419 38.068 38.487 0.000 0.000 1.052 4 N HN 0.641 nan 8.380 nan 0.000 0.449 5 Q N 0.120 119.920 119.800 0.000 0.000 2.029 5 Q HA -0.170 4.170 4.340 -0.000 0.000 0.209 5 Q C 2.162 178.163 176.000 0.000 0.000 0.999 5 Q CA 1.467 57.270 55.803 0.000 0.000 0.857 5 Q CB -0.475 28.263 28.738 0.000 0.000 0.926 5 Q HN 0.450 nan 8.270 nan 0.000 0.415 6 L N 0.332 121.555 121.223 0.000 0.000 2.127 6 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 6 L C 2.392 179.262 176.870 0.000 0.000 1.089 6 L CA 0.755 55.595 54.840 0.000 0.000 0.757 6 L CB -0.775 41.284 42.059 0.000 0.000 0.899 6 L HN 0.113 nan 8.230 nan 0.000 0.434 7 V N -0.058 119.856 119.914 0.000 0.000 2.594 7 V HA -0.236 3.884 4.120 -0.000 0.000 0.253 7 V C 2.455 178.550 176.094 0.000 0.000 1.069 7 V CA 1.727 64.028 62.300 0.000 0.000 1.082 7 V CB -0.664 31.159 31.823 0.000 0.000 0.680 7 V HN 0.469 nan 8.190 nan 0.000 0.469 8 R N -0.459 120.041 120.500 0.000 0.000 2.195 8 R HA 0.175 4.515 4.340 -0.000 0.000 0.197 8 R C 0.742 177.042 176.300 0.001 0.000 0.990 8 R CA 0.191 56.291 56.100 0.001 0.000 1.048 8 R CB 0.286 30.586 30.300 0.000 0.000 0.997 8 R HN 0.130 nan 8.270 nan 0.000 0.502 9 K N 0.950 121.350 120.400 0.001 0.000 2.752 9 K HA 0.291 4.611 4.320 -0.000 0.000 0.199 9 K C -2.753 173.847 176.600 0.001 0.000 1.069 9 K CA -2.310 53.978 56.287 0.001 0.000 1.033 9 K CB 1.224 33.724 32.500 0.001 0.000 1.229 9 K HN -0.185 nan 8.250 nan 0.000 0.572 10 P HA -0.000 nan 4.420 nan 0.000 0.270 10 P C -0.542 176.758 177.300 0.001 0.000 1.221 10 P CA -0.156 62.945 63.100 0.001 0.000 0.788 10 P CB 0.516 32.216 31.700 0.001 0.000 0.904 11 R N 1.102 121.602 120.500 0.000 0.000 2.421 11 R HA 0.270 4.610 4.340 -0.000 0.000 0.305 11 R C 0.069 176.369 176.300 0.000 0.000 1.039 11 R CA -0.021 56.079 56.100 0.000 0.000 1.003 11 R CB -0.394 29.906 30.300 0.000 0.000 0.959 11 R HN 0.486 nan 8.270 nan 0.000 0.427 12 A N 5.362 128.182 122.820 0.000 0.000 2.454 12 A HA 0.169 4.489 4.320 -0.000 0.000 0.260 12 A C 0.972 178.556 177.584 0.001 0.000 1.106 12 A CA -0.289 51.748 52.037 0.001 0.000 0.780 12 A CB 0.430 19.430 19.000 0.001 0.000 1.044 12 A HN 0.608 nan 8.150 nan 0.000 0.498 13 R N 1.304 121.804 120.500 0.001 0.000 0.587 13 R HA 0.219 4.559 4.340 -0.000 0.000 0.048 13 R C 0.356 176.656 176.300 0.001 0.000 0.448 13 R CA 0.675 56.775 56.100 0.001 0.000 2.164 13 R CB -0.301 30.000 30.300 0.001 0.000 0.482 13 R HN 0.927 nan 8.270 nan 0.000 0.806 14 K N -1.361 119.040 120.400 0.001 0.000 2.886 14 K HA 0.081 4.401 4.320 -0.000 0.000 0.291 14 K C -1.198 175.403 176.600 0.002 0.000 1.057 14 K CA -0.309 55.978 56.287 0.001 0.000 0.797 14 K CB 0.523 33.023 32.500 0.000 0.000 1.490 14 K HN 0.249 nan 8.250 nan 0.000 0.365 15 V N -2.096 117.819 119.914 0.002 0.000 3.829 15 V HA 0.493 4.613 4.120 -0.000 0.000 0.578 15 V C 0.245 176.340 176.094 0.002 0.000 1.802 15 V CA -0.338 61.964 62.300 0.003 0.000 2.505 15 V CB 0.429 32.255 31.823 0.004 0.000 1.157 15 V HN 0.938 nan 8.190 nan 0.000 0.649 16 A N 2.322 125.143 122.820 0.000 0.000 2.532 16 A HA 0.330 4.650 4.320 -0.000 0.000 0.269 16 A C 1.037 178.620 177.584 -0.001 0.000 1.079 16 A CA 0.542 52.579 52.037 -0.001 0.000 0.800 16 A CB -0.277 18.721 19.000 -0.003 0.000 1.000 16 A HN 0.943 nan 8.150 nan 0.000 0.522 17 K N 2.412 122.813 120.400 0.001 0.000 2.181 17 K HA 0.353 4.673 4.320 -0.000 0.000 0.239 17 K C 0.589 177.188 176.600 -0.002 0.000 1.073 17 K CA 0.172 56.460 56.287 0.002 0.000 0.839 17 K CB -0.248 32.255 32.500 0.006 0.000 1.116 17 K HN 0.481 nan 8.250 nan 0.000 0.518 18 S N -1.115 114.583 115.700 -0.002 0.000 2.585 18 S HA 0.183 4.653 4.470 -0.000 0.000 0.277 18 S C 0.262 174.853 174.600 -0.015 0.000 1.241 18 S CA -0.726 57.471 58.200 -0.006 0.000 1.041 18 S CB 0.184 63.384 63.200 -0.001 0.000 0.987 18 S HN 0.564 nan 8.310 nan 0.000 0.512 19 N N 1.069 119.753 118.700 -0.028 0.000 2.515 19 N HA 0.052 4.792 4.740 -0.000 0.000 0.185 19 N C -0.276 175.176 175.510 -0.097 0.000 1.109 19 N CA 0.486 53.503 53.050 -0.056 0.000 0.903 19 N CB 0.296 38.747 38.487 -0.060 0.000 0.969 19 N HN 0.551 nan 8.380 nan 0.000 0.450 20 V N -1.043 118.841 119.914 -0.051 0.000 2.568 20 V HA 0.333 4.453 4.120 -0.000 0.000 0.276 20 V C -2.764 173.402 176.094 0.121 0.000 1.002 20 V CA -1.760 60.529 62.300 -0.020 0.000 0.879 20 V CB 1.621 33.452 31.823 0.013 0.000 1.040 20 V HN -0.080 nan 8.190 nan 0.000 0.457 21 P HA 0.214 nan 4.420 nan 0.000 0.232 21 P C 0.982 178.180 177.300 -0.169 0.000 1.738 21 P CA 0.358 63.443 63.100 -0.026 0.000 0.948 21 P CB 0.691 32.362 31.700 -0.048 0.000 1.943 22 A N 1.446 124.226 122.820 -0.066 0.000 2.248 22 A HA 0.064 4.384 4.320 -0.000 0.000 0.210 22 A C 0.854 178.289 177.584 -0.249 0.000 1.174 22 A CA 0.007 51.913 52.037 -0.219 0.000 0.750 22 A CB -1.055 17.890 19.000 -0.093 0.000 0.780 22 A HN 0.449 nan 8.150 nan 0.000 0.478 23 L N -2.552 118.531 121.223 -0.234 0.000 0.592 23 L HA -0.298 4.042 4.340 -0.000 0.000 0.356 23 L C 0.639 177.458 176.870 -0.085 0.000 0.995 23 L CA 1.480 56.219 54.840 -0.169 0.000 1.223 23 L CB -0.779 41.154 42.059 -0.211 0.000 0.013 23 L HN 0.812 nan 8.230 nan 0.000 0.094 24 E N 1.418 121.592 120.200 -0.044 0.000 2.808 24 E HA -0.268 4.082 4.350 -0.000 0.000 0.263 24 E C 0.795 177.381 176.600 -0.023 0.000 1.151 24 E CA 1.048 57.434 56.400 -0.023 0.000 0.750 24 E CB -1.686 28.004 29.700 -0.018 0.000 1.357 24 E HN 2.140 nan 8.360 nan 0.000 0.439 25 A N -1.234 121.569 122.820 -0.028 0.000 2.362 25 A HA -0.262 4.058 4.320 -0.000 0.000 0.290 25 A C 0.306 177.879 177.584 -0.019 0.000 1.441 25 A CA 1.179 53.205 52.037 -0.019 0.000 0.743 25 A CB -2.253 16.741 19.000 -0.010 0.000 1.125 25 A HN 0.531 nan 8.150 nan 0.000 0.378 26 C N 1.818 121.101 119.300 -0.029 0.000 2.376 26 C HA 0.640 5.100 4.460 -0.000 0.000 0.335 26 C C 0.269 175.248 174.990 -0.019 0.000 1.229 26 C CA -0.442 58.560 59.018 -0.027 0.000 1.867 26 C CB 1.184 28.900 27.740 -0.039 0.000 2.319 26 C HN 0.719 nan 8.230 nan 0.000 0.515 27 P HA -0.058 nan 4.420 nan 0.000 0.225 27 P C -0.138 177.159 177.300 -0.006 0.000 1.156 27 P CA 1.507 64.604 63.100 -0.005 0.000 0.787 27 P CB 0.403 32.100 31.700 -0.006 0.000 0.802 28 Q N -1.755 118.033 119.800 -0.020 0.000 2.578 28 Q HA 0.491 4.831 4.340 -0.000 0.000 0.284 28 Q C -1.173 174.798 176.000 -0.047 0.000 0.960 28 Q CA -0.827 54.959 55.803 -0.028 0.000 0.809 28 Q CB 1.451 30.180 28.738 -0.015 0.000 1.462 28 Q HN -0.226 nan 8.270 nan 0.000 0.392 29 K N 1.011 121.373 120.400 -0.063 0.000 2.469 29 K HA 0.493 4.813 4.320 -0.000 0.000 0.254 29 K C -1.067 175.506 176.600 -0.045 0.000 0.939 29 K CA -0.780 55.466 56.287 -0.067 0.000 0.812 29 K CB 3.168 35.597 32.500 -0.118 0.000 1.301 29 K HN 0.714 nan 8.250 nan 0.000 0.433 30 R N 0.194 120.678 120.500 -0.026 0.000 2.357 30 R HA 0.519 4.859 4.340 -0.000 0.000 0.296 30 R C -0.140 176.157 176.300 -0.006 0.000 1.052 30 R CA -0.078 56.016 56.100 -0.010 0.000 0.988 30 R CB 0.780 31.080 30.300 -0.001 0.000 1.025 30 R HN 0.738 nan 8.270 nan 0.000 0.469 31 G N 1.157 109.959 108.800 0.002 0.000 2.533 31 G HA2 0.384 4.344 3.960 -0.000 0.000 0.304 31 G HA3 0.384 4.344 3.960 -0.000 0.000 0.304 31 G C -0.022 174.891 174.900 0.022 0.000 1.263 31 G CA -0.768 44.339 45.100 0.011 0.000 0.964 31 G HN 0.474 nan 8.290 nan 0.000 0.479 32 V N -0.326 119.605 119.914 0.029 0.000 2.992 32 V HA 0.093 4.213 4.120 -0.000 0.000 0.250 32 V C 1.357 177.467 176.094 0.026 0.000 1.090 32 V CA 0.664 62.987 62.300 0.038 0.000 1.101 32 V CB -0.438 31.415 31.823 0.049 0.000 0.743 32 V HN 1.097 nan 8.190 nan 0.000 0.468 33 C N 2.512 121.824 119.300 0.020 0.000 3.661 33 C HA -0.175 4.285 4.460 -0.000 0.000 0.309 33 C C 1.981 176.956 174.990 -0.025 0.000 1.057 33 C CA 0.500 59.521 59.018 0.006 0.000 2.424 33 C CB -1.863 25.878 27.740 0.002 0.000 1.430 33 C HN 0.829 nan 8.230 nan 0.000 0.551 34 T N -0.652 113.900 114.554 -0.004 0.000 2.977 34 T HA 0.028 4.378 4.350 -0.000 0.000 0.271 34 T C 0.618 175.281 174.700 -0.062 0.000 1.105 34 T CA 1.802 63.890 62.100 -0.020 0.000 1.116 34 T CB 0.128 69.011 68.868 0.026 0.000 0.878 34 T HN 1.056 nan 8.240 nan 0.000 0.509 35 R N -0.187 120.269 120.500 -0.073 0.000 3.062 35 R HA 0.465 4.805 4.340 -0.000 0.000 0.279 35 R C -2.249 173.916 176.300 -0.226 0.000 1.003 35 R CA -0.220 55.762 56.100 -0.197 0.000 0.872 35 R CB 0.799 30.949 30.300 -0.250 0.000 1.280 35 R HN 0.352 nan 8.270 nan 0.000 0.516 36 V N 0.415 120.100 119.914 -0.381 0.000 2.656 36 V HA 0.821 4.941 4.120 -0.000 0.000 0.307 36 V C -1.232 174.605 176.094 -0.428 0.000 1.051 36 V CA -0.422 61.740 62.300 -0.229 0.000 0.893 36 V CB 1.679 33.480 31.823 -0.038 0.000 0.999 36 V HN 0.706 nan 8.190 nan 0.000 0.426 37 Y N 1.764 122.099 120.300 0.058 0.000 2.914 37 Y HA 0.839 5.389 4.550 -0.000 0.000 0.315 37 Y C 0.980 176.918 175.900 0.063 0.000 1.345 37 Y CA -0.191 57.941 58.100 0.052 0.000 1.121 37 Y CB 2.127 40.611 38.460 0.041 0.000 1.363 37 Y HN 0.757 nan 8.280 nan 0.000 0.566 38 T N -2.479 112.237 114.554 0.271 0.000 4.152 38 T HA 0.176 4.526 4.350 -0.000 0.000 0.237 38 T C -0.561 174.217 174.700 0.130 0.000 0.971 38 T CA -0.616 61.584 62.100 0.168 0.000 1.328 38 T CB -1.107 67.838 68.868 0.129 0.000 0.912 38 T HN 0.669 nan 8.240 nan 0.000 0.587 39 T N 0.913 115.536 114.554 0.116 0.000 2.855 39 T HA 0.403 4.753 4.350 -0.000 0.000 0.314 39 T C 0.724 175.448 174.700 0.040 0.000 1.077 39 T CA -0.034 62.094 62.100 0.048 0.000 1.095 39 T CB 0.587 69.456 68.868 0.001 0.000 0.987 39 T HN 0.636 nan 8.240 nan 0.000 0.546 40 T N 0.357 114.920 114.554 0.016 0.000 2.909 40 T HA 0.527 4.877 4.350 -0.000 0.000 0.289 40 T C -2.041 172.654 174.700 -0.009 0.000 1.005 40 T CA -1.624 60.482 62.100 0.011 0.000 1.084 40 T CB 0.670 69.542 68.868 0.006 0.000 0.975 40 T HN 0.651 nan 8.240 nan 0.000 0.509 41 P HA 0.212 nan 4.420 nan 0.000 0.282 41 P C 0.286 177.566 177.300 -0.033 0.000 1.286 41 P CA -0.580 62.498 63.100 -0.036 0.000 0.777 41 P CB 0.680 32.358 31.700 -0.036 0.000 1.184 42 K N -0.012 120.364 120.400 -0.040 0.000 2.706 42 K HA -0.000 4.320 4.320 -0.000 0.000 0.290 42 K C 1.881 178.466 176.600 -0.024 0.000 1.063 42 K CA 0.272 56.539 56.287 -0.034 0.000 0.967 42 K CB -0.339 32.138 32.500 -0.039 0.000 1.157 42 K HN 0.409 nan 8.250 nan 0.000 0.476 43 K N 1.155 121.542 120.400 -0.022 0.000 1.973 43 K HA -0.111 4.209 4.320 -0.000 0.000 0.212 43 K C -0.360 176.231 176.600 -0.014 0.000 1.047 43 K CA 1.200 57.477 56.287 -0.017 0.000 0.937 43 K CB -1.494 30.996 32.500 -0.016 0.000 0.721 43 K HN 0.362 nan 8.250 nan 0.000 0.440 44 P HA -0.166 nan 4.420 nan 0.000 0.215 44 P C -0.211 177.082 177.300 -0.011 0.000 1.157 44 P CA 1.338 64.431 63.100 -0.012 0.000 0.868 44 P CB -0.193 31.499 31.700 -0.013 0.000 0.788 45 N N -0.521 118.171 118.700 -0.014 0.000 2.405 45 N HA 0.312 5.052 4.740 -0.000 0.000 0.269 45 N C -0.315 175.190 175.510 -0.007 0.000 1.249 45 N CA -0.325 52.718 53.050 -0.011 0.000 0.974 45 N CB 0.558 39.035 38.487 -0.016 0.000 1.204 45 N HN -0.027 nan 8.380 nan 0.000 0.565 46 S N -0.341 115.358 115.700 -0.002 0.000 2.599 46 S HA 0.641 5.111 4.470 -0.000 0.000 0.269 46 S C -1.487 173.120 174.600 0.012 0.000 1.135 46 S CA -0.390 57.812 58.200 0.003 0.000 1.027 46 S CB 0.446 63.649 63.200 0.004 0.000 1.129 46 S HN 0.797 nan 8.310 nan 0.000 0.458 47 A N 3.793 126.623 122.820 0.017 0.000 2.809 47 A HA 0.719 5.039 4.320 -0.000 0.000 0.310 47 A C -1.754 175.854 177.584 0.041 0.000 1.138 47 A CA -0.603 51.452 52.037 0.031 0.000 0.610 47 A CB 0.253 19.276 19.000 0.039 0.000 1.432 47 A HN 0.811 nan 8.150 nan 0.000 0.597 48 L N 0.677 121.936 121.223 0.061 0.000 3.083 48 L HA 0.293 4.633 4.340 -0.000 0.000 0.286 48 L C -0.253 176.686 176.870 0.115 0.000 1.307 48 L CA -0.664 54.221 54.840 0.075 0.000 0.897 48 L CB 0.386 42.486 42.059 0.069 0.000 1.306 48 L HN 0.610 nan 8.230 nan 0.000 0.569 49 R N 1.618 122.200 120.500 0.137 0.000 2.474 49 R HA -0.095 4.245 4.340 -0.000 0.000 0.290 49 R C -0.045 176.427 176.300 0.287 0.000 0.918 49 R CA 0.795 57.065 56.100 0.282 0.000 1.130 49 R CB -0.195 30.196 30.300 0.152 0.000 0.881 49 R HN 0.170 nan 8.270 nan 0.000 0.416 50 K N 2.510 123.066 120.400 0.260 0.000 2.267 50 K HA 0.300 4.620 4.320 -0.000 0.000 0.282 50 K C -0.341 176.290 176.600 0.050 0.000 1.078 50 K CA -0.480 55.853 56.287 0.077 0.000 0.903 50 K CB 1.037 33.480 32.500 -0.095 0.000 1.111 50 K HN 0.217 nan 8.250 nan 0.000 0.475 51 V N 1.118 121.123 119.914 0.153 0.000 3.302 51 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 51 V C -0.195 175.984 176.094 0.142 0.000 1.209 51 V CA -0.968 61.430 62.300 0.164 0.000 1.032 51 V CB 1.609 33.552 31.823 0.201 0.000 1.219 51 V HN 1.017 nan 8.190 nan 0.000 0.469 52 C N 0.176 119.570 119.300 0.157 0.000 3.199 52 C HA 0.644 5.104 4.460 -0.000 0.000 0.392 52 C C -0.735 174.351 174.990 0.159 0.000 1.050 52 C CA -0.980 58.124 59.018 0.143 0.000 1.222 52 C CB 0.851 28.631 27.740 0.068 0.000 1.595 52 C HN 0.988 nan 8.230 nan 0.000 0.560 53 R N 2.532 123.146 120.500 0.190 0.000 2.248 53 R HA 0.638 4.978 4.340 -0.000 0.000 0.328 53 R C -0.443 175.915 176.300 0.097 0.000 1.067 53 R CA -0.041 56.160 56.100 0.169 0.000 0.924 53 R CB 0.554 30.993 30.300 0.233 0.000 1.013 53 R HN 0.770 nan 8.270 nan 0.000 0.454 54 V N 4.836 124.803 119.914 0.088 0.000 2.732 54 V HA 0.404 4.524 4.120 -0.000 0.000 0.310 54 V C 0.225 176.353 176.094 0.056 0.000 1.053 54 V CA -0.812 61.522 62.300 0.057 0.000 0.957 54 V CB 1.723 33.570 31.823 0.040 0.000 1.018 54 V HN 0.705 nan 8.190 nan 0.000 0.452 55 R N 3.280 123.806 120.500 0.044 0.000 2.505 55 R HA 0.475 4.815 4.340 -0.000 0.000 0.284 55 R C -0.612 175.714 176.300 0.044 0.000 1.324 55 R CA -0.486 55.643 56.100 0.048 0.000 1.432 55 R CB 0.177 30.502 30.300 0.041 0.000 1.107 55 R HN 0.715 nan 8.270 nan 0.000 0.587 56 L N 1.624 122.878 121.223 0.052 0.000 2.489 56 L HA -0.045 4.295 4.340 -0.000 0.000 0.285 56 L C 2.062 178.966 176.870 0.057 0.000 1.259 56 L CA 0.328 55.191 54.840 0.038 0.000 0.828 56 L CB 0.371 42.450 42.059 0.034 0.000 1.094 56 L HN 0.635 nan 8.230 nan 0.000 0.524 57 T N -2.621 111.957 114.554 0.039 0.000 2.904 57 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 57 T C 1.381 176.121 174.700 0.067 0.000 1.059 57 T CA 0.950 63.074 62.100 0.041 0.000 1.137 57 T CB -0.407 68.474 68.868 0.023 0.000 0.879 57 T HN 0.762 nan 8.240 nan 0.000 0.467 58 N N 2.370 121.133 118.700 0.106 0.000 2.396 58 N HA 0.150 4.890 4.740 -0.000 0.000 0.180 58 N C 1.303 176.941 175.510 0.213 0.000 1.028 58 N CA 0.880 54.032 53.050 0.169 0.000 0.893 58 N CB -0.787 37.821 38.487 0.203 0.000 0.967 58 N HN 0.792 nan 8.380 nan 0.000 0.440 59 G N -0.611 108.313 108.800 0.207 0.000 2.797 59 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.192 59 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.192 59 G C -1.196 173.618 174.900 -0.144 0.000 1.101 59 G CA -0.676 44.441 45.100 0.028 0.000 0.930 59 G HN 0.199 nan 8.290 nan 0.000 0.512 60 F N 0.177 120.119 119.950 -0.012 0.000 2.671 60 F HA 0.402 4.929 4.527 0.000 0.000 0.332 60 F C 0.667 176.468 175.800 0.001 0.000 1.189 60 F CA -1.054 56.944 58.000 -0.004 0.000 0.988 60 F CB 1.909 40.898 39.000 -0.018 0.000 1.258 60 F HN 0.098 nan 8.300 nan 0.000 0.471 61 E N 3.263 123.535 120.200 0.120 0.000 2.705 61 E HA 0.068 4.418 4.350 -0.000 0.000 0.272 61 E C 0.595 177.279 176.600 0.141 0.000 1.528 61 E CA -0.053 56.408 56.400 0.102 0.000 1.750 61 E CB 0.025 29.761 29.700 0.060 0.000 1.439 61 E HN 0.512 nan 8.360 nan 0.000 0.449 62 V N -1.259 118.764 119.914 0.181 0.000 3.697 62 V HA 0.320 4.440 4.120 -0.000 0.000 0.285 62 V C 0.669 176.875 176.094 0.188 0.000 1.041 62 V CA -0.391 62.044 62.300 0.226 0.000 1.045 62 V CB 0.985 32.968 31.823 0.266 0.000 1.227 62 V HN 0.244 nan 8.190 nan 0.000 0.448 63 T N -1.378 113.324 114.554 0.246 0.000 2.773 63 T HA 0.852 5.202 4.350 -0.000 0.000 0.278 63 T C -0.378 174.451 174.700 0.215 0.000 1.011 63 T CA -0.105 62.106 62.100 0.185 0.000 1.014 63 T CB 1.420 70.368 68.868 0.133 0.000 1.293 63 T HN 2.083 nan 8.240 nan 0.000 0.554 64 S N -0.354 115.431 115.700 0.142 0.000 2.583 64 S HA 0.403 4.873 4.470 -0.000 0.000 0.294 64 S C -1.485 173.162 174.600 0.078 0.000 1.121 64 S CA -1.068 57.198 58.200 0.109 0.000 0.910 64 S CB 0.289 63.568 63.200 0.131 0.000 1.102 64 S HN 0.852 nan 8.310 nan 0.000 0.451 65 Y N 2.369 122.542 120.300 -0.211 0.000 2.330 65 Y HA 0.639 5.189 4.550 -0.000 0.000 0.341 65 Y C -0.403 175.514 175.900 0.029 0.000 1.278 65 Y CA -0.778 57.223 58.100 -0.164 0.000 1.453 65 Y CB 0.557 38.799 38.460 -0.363 0.000 1.342 65 Y HN 0.694 nan 8.280 nan 0.000 0.590 66 I N 4.016 124.156 120.570 -0.717 0.000 2.464 66 I HA 0.331 4.501 4.170 -0.000 0.000 0.277 66 I C 0.496 176.217 176.117 -0.661 0.000 1.040 66 I CA -0.339 60.641 61.300 -0.532 0.000 1.153 66 I CB 0.785 38.431 38.000 -0.589 0.000 1.274 66 I HN 0.727 nan 8.210 nan 0.000 0.469 67 G N 3.482 112.151 108.800 -0.218 0.000 2.544 67 G HA2 0.493 4.453 3.960 -0.000 0.000 0.242 67 G HA3 0.493 4.453 3.960 -0.000 0.000 0.242 67 G C 0.329 175.278 174.900 0.081 0.000 1.247 67 G CA 0.384 45.513 45.100 0.047 0.000 0.840 67 G HN 1.054 nan 8.290 nan 0.000 0.578 68 G N 0.394 109.201 108.800 0.012 0.000 2.716 68 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.686 68 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.686 68 G C -0.348 174.494 174.900 -0.097 0.000 1.337 68 G CA -0.235 44.762 45.100 -0.171 0.000 0.829 68 G HN 0.865 nan 8.290 nan 0.000 0.599 69 E N 0.475 120.621 120.200 -0.090 0.000 2.376 69 E HA 0.506 4.856 4.350 -0.000 0.000 0.266 69 E C 1.122 177.731 176.600 0.015 0.000 1.009 69 E CA 1.195 57.577 56.400 -0.031 0.000 0.902 69 E CB 0.714 30.395 29.700 -0.031 0.000 0.972 69 E HN 2.171 nan 8.360 nan 0.000 0.439 70 G N 2.343 111.190 108.800 0.078 0.000 2.953 70 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.421 70 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.421 70 G C -0.628 174.438 174.900 0.276 0.000 1.531 70 G CA -0.023 45.183 45.100 0.177 0.000 0.971 70 G HN 0.937 nan 8.290 nan 0.000 0.558 71 H N -1.311 117.744 119.070 -0.026 0.000 2.917 71 H HA 0.497 5.053 4.556 0.000 0.000 0.299 71 H C 0.049 175.367 175.328 -0.017 0.000 1.418 71 H CA -0.548 55.488 56.048 -0.020 0.000 1.138 71 H CB 0.565 30.311 29.762 -0.028 0.000 1.830 71 H HN 0.952 nan 8.280 nan 0.000 0.514 72 N N 0.690 119.363 118.700 -0.046 0.000 2.338 72 N HA 0.160 4.900 4.740 -0.000 0.000 0.251 72 N C -0.679 174.781 175.510 -0.083 0.000 1.199 72 N CA -0.379 52.607 53.050 -0.107 0.000 0.879 72 N CB 0.116 38.581 38.487 -0.037 0.000 1.159 72 N HN 0.462 nan 8.380 nan 0.000 0.514 73 L N 0.605 121.785 121.223 -0.071 0.000 2.315 73 L HA 0.212 4.552 4.340 -0.000 0.000 0.283 73 L C 1.128 177.961 176.870 -0.062 0.000 1.089 73 L CA -0.158 54.694 54.840 0.019 0.000 0.833 73 L CB 0.962 43.142 42.059 0.201 0.000 1.170 73 L HN 0.146 nan 8.230 nan 0.000 0.442 74 Q N 1.735 121.504 119.800 -0.051 0.000 3.035 74 Q HA 0.119 4.459 4.340 -0.000 0.000 0.252 74 Q C 0.654 176.597 176.000 -0.096 0.000 1.158 74 Q CA 0.255 56.015 55.803 -0.073 0.000 0.345 74 Q CB 0.423 29.132 28.738 -0.049 0.000 5.642 74 Q HN 0.591 nan 8.270 nan 0.000 0.331 75 E N -0.493 119.634 120.200 -0.121 0.000 2.357 75 E HA 0.066 4.416 4.350 -0.000 0.000 0.190 75 E C 0.878 177.311 176.600 -0.278 0.000 1.022 75 E CA 0.413 56.656 56.400 -0.261 0.000 1.068 75 E CB 0.025 29.482 29.700 -0.404 0.000 1.465 75 E HN 0.331 nan 8.360 nan 0.000 0.503 76 H N 0.947 120.009 119.070 -0.012 0.000 2.842 76 H HA 0.270 4.826 4.556 -0.000 0.000 0.312 76 H C -0.436 174.890 175.328 -0.003 0.000 1.137 76 H CA 0.218 56.263 56.048 -0.006 0.000 1.176 76 H CB -0.871 28.888 29.762 -0.006 0.000 1.361 76 H HN -0.035 nan 8.280 nan 0.000 0.557 77 S N 0.735 116.463 115.700 0.046 0.000 2.452 77 S HA 0.301 4.771 4.470 -0.000 0.000 0.284 77 S C 0.607 175.229 174.600 0.035 0.000 1.171 77 S CA -0.858 57.365 58.200 0.039 0.000 1.064 77 S CB 1.962 65.172 63.200 0.018 0.000 0.967 77 S HN 0.025 nan 8.310 nan 0.000 0.484 78 V N 4.958 124.894 119.914 0.037 0.000 2.614 78 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 78 V C 0.531 176.640 176.094 0.025 0.000 1.049 78 V CA -0.301 62.017 62.300 0.030 0.000 1.038 78 V CB -0.205 31.633 31.823 0.026 0.000 0.980 78 V HN 0.958 nan 8.190 nan 0.000 0.481 79 I N 1.762 122.345 120.570 0.022 0.000 3.458 79 I HA 0.776 4.946 4.170 -0.000 0.000 0.316 79 I C -1.679 174.445 176.117 0.013 0.000 1.202 79 I CA -1.242 60.071 61.300 0.022 0.000 0.929 79 I CB 2.324 40.342 38.000 0.029 0.000 1.340 79 I HN 0.423 nan 8.210 nan 0.000 0.481 80 L N 2.069 123.300 121.223 0.013 0.000 2.381 80 L HA 0.611 4.951 4.340 -0.000 0.000 0.268 80 L C -0.890 175.985 176.870 0.009 0.000 0.997 80 L CA -0.555 54.287 54.840 0.003 0.000 0.818 80 L CB 1.929 43.990 42.059 0.003 0.000 1.310 80 L HN 0.394 nan 8.230 nan 0.000 0.416 81 I N 3.144 123.706 120.570 -0.013 0.000 2.488 81 I HA 0.394 4.564 4.170 -0.000 0.000 0.299 81 I C 0.885 177.017 176.117 0.026 0.000 0.984 81 I CA -0.097 61.202 61.300 -0.002 0.000 1.250 81 I CB 1.589 39.520 38.000 -0.115 0.000 1.389 81 I HN 0.742 nan 8.210 nan 0.000 0.488 82 R N 2.558 123.115 120.500 0.095 0.000 2.342 82 R HA 0.266 4.606 4.340 -0.000 0.000 0.204 82 R C 0.326 176.711 176.300 0.142 0.000 0.882 82 R CA 0.691 56.846 56.100 0.092 0.000 1.041 82 R CB 0.690 31.037 30.300 0.078 0.000 1.188 82 R HN 0.933 nan 8.270 nan 0.000 0.598 83 G N -0.183 108.772 108.800 0.258 0.000 2.940 83 G HA2 0.001 3.961 3.960 -0.000 0.000 0.273 83 G HA3 0.001 3.961 3.960 -0.000 0.000 0.273 83 G C -0.277 174.735 174.900 0.186 0.000 1.030 83 G CA -0.169 45.120 45.100 0.315 0.000 1.066 83 G HN 0.571 nan 8.290 nan 0.000 0.466 84 G N 1.395 110.304 108.800 0.181 0.000 2.107 84 G HA2 0.659 4.619 3.960 -0.000 0.000 0.297 84 G HA3 0.659 4.619 3.960 -0.000 0.000 0.297 84 G C -0.092 174.878 174.900 0.117 0.000 1.543 84 G CA 0.056 45.269 45.100 0.189 0.000 1.115 84 G HN 0.979 nan 8.290 nan 0.000 0.550 85 R N 0.927 121.409 120.500 -0.030 0.000 2.802 85 R HA 0.279 4.619 4.340 -0.000 0.000 0.264 85 R C -0.452 175.811 176.300 -0.061 0.000 0.996 85 R CA 0.352 56.394 56.100 -0.096 0.000 1.123 85 R CB 0.495 30.731 30.300 -0.107 0.000 0.996 85 R HN 0.219 nan 8.270 nan 0.000 0.444 86 V N 5.043 124.881 119.914 -0.126 0.000 2.349 86 V HA 0.140 4.260 4.120 -0.000 0.000 0.284 86 V C 0.932 176.949 176.094 -0.128 0.000 1.014 86 V CA -0.592 61.618 62.300 -0.149 0.000 0.826 86 V CB 1.290 32.933 31.823 -0.299 0.000 1.009 86 V HN 0.921 nan 8.190 nan 0.000 0.431 87 K N 2.138 122.484 120.400 -0.090 0.000 2.520 87 K HA -0.155 4.165 4.320 -0.000 0.000 0.197 87 K C 0.720 177.271 176.600 -0.081 0.000 1.043 87 K CA 1.473 57.715 56.287 -0.074 0.000 0.944 87 K CB 0.250 32.719 32.500 -0.051 0.000 0.770 87 K HN 0.686 nan 8.250 nan 0.000 0.480 88 D N -0.644 119.689 120.400 -0.111 0.000 2.449 88 D HA 0.077 4.717 4.640 -0.000 0.000 0.210 88 D C -0.652 175.580 176.300 -0.114 0.000 1.094 88 D CA 0.142 54.079 54.000 -0.104 0.000 0.846 88 D CB 0.591 41.325 40.800 -0.111 0.000 1.003 88 D HN 0.010 nan 8.370 nan 0.000 0.504 89 L N 3.068 124.205 121.223 -0.142 0.000 2.366 89 L HA 0.363 4.703 4.340 -0.000 0.000 0.266 89 L C -2.400 174.409 176.870 -0.102 0.000 1.010 89 L CA -1.649 53.116 54.840 -0.124 0.000 0.879 89 L CB 1.362 43.323 42.059 -0.164 0.000 1.228 89 L HN -0.207 nan 8.230 nan 0.000 0.439 90 P HA 0.203 nan 4.420 nan 0.000 0.272 90 P C 0.807 178.069 177.300 -0.063 0.000 1.223 90 P CA 0.568 63.627 63.100 -0.068 0.000 0.784 90 P CB 1.598 33.265 31.700 -0.055 0.000 0.923 91 G N 1.113 109.877 108.800 -0.061 0.000 2.304 91 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.252 91 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.252 91 G C -0.023 174.848 174.900 -0.049 0.000 1.014 91 G CA 0.188 45.262 45.100 -0.043 0.000 0.619 91 G HN 0.548 nan 8.290 nan 0.000 0.525 92 V N 0.934 120.803 119.914 -0.075 0.000 2.320 92 V HA 0.578 4.698 4.120 -0.000 0.000 0.265 92 V C 1.007 176.993 176.094 -0.180 0.000 1.048 92 V CA 0.047 62.296 62.300 -0.086 0.000 0.865 92 V CB 0.993 32.769 31.823 -0.078 0.000 1.043 92 V HN 0.348 nan 8.190 nan 0.000 0.474 93 R N 2.459 122.770 120.500 -0.314 0.000 2.543 93 R HA 0.385 4.725 4.340 -0.000 0.000 0.323 93 R C -0.797 175.119 176.300 -0.639 0.000 1.002 93 R CA 0.035 55.843 56.100 -0.487 0.000 1.106 93 R CB 0.514 30.457 30.300 -0.595 0.000 1.280 93 R HN 0.640 nan 8.270 nan 0.000 0.549 94 Y N -1.735 118.539 120.300 -0.044 0.000 2.634 94 Y HA 0.491 5.041 4.550 -0.000 0.000 0.340 94 Y C -0.190 175.679 175.900 -0.052 0.000 1.058 94 Y CA -1.332 56.762 58.100 -0.011 0.000 1.081 94 Y CB 1.395 39.856 38.460 0.002 0.000 1.295 94 Y HN -0.106 nan 8.280 nan 0.000 0.487 95 H N -1.069 118.134 119.070 0.223 0.000 2.851 95 H HA 0.515 5.071 4.556 -0.000 0.000 0.372 95 H C -0.986 174.397 175.328 0.092 0.000 1.158 95 H CA -0.951 55.185 56.048 0.147 0.000 1.159 95 H CB 1.741 31.567 29.762 0.108 0.000 1.757 95 H HN 0.652 nan 8.280 nan 0.000 0.546 96 T N 0.508 115.197 114.554 0.225 0.000 2.771 96 T HA 0.315 4.665 4.350 -0.000 0.000 0.291 96 T C -0.065 174.684 174.700 0.080 0.000 0.954 96 T CA -0.987 61.180 62.100 0.113 0.000 1.045 96 T CB 0.557 69.465 68.868 0.067 0.000 0.917 96 T HN 0.251 nan 8.240 nan 0.000 0.484 97 V N 4.579 124.520 119.914 0.045 0.000 2.421 97 V HA 0.203 4.323 4.120 -0.000 0.000 0.271 97 V C 0.941 177.043 176.094 0.013 0.000 1.031 97 V CA -0.738 61.568 62.300 0.010 0.000 1.032 97 V CB -0.773 31.051 31.823 0.002 0.000 1.009 97 V HN 0.739 nan 8.190 nan 0.000 0.477 98 R N 3.829 124.332 120.500 0.006 0.000 2.401 98 R HA 0.412 4.752 4.340 -0.000 0.000 0.299 98 R C 1.378 177.699 176.300 0.035 0.000 1.064 98 R CA 0.720 56.843 56.100 0.039 0.000 1.000 98 R CB 0.465 30.818 30.300 0.089 0.000 0.973 98 R HN 1.130 nan 8.270 nan 0.000 0.438 99 G N 0.980 109.804 108.800 0.041 0.000 2.234 99 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.235 99 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.235 99 G C 0.195 175.108 174.900 0.022 0.000 0.997 99 G CA 0.056 45.176 45.100 0.033 0.000 0.623 99 G HN 0.856 nan 8.290 nan 0.000 0.514 100 A N 0.237 123.068 122.820 0.018 0.000 2.302 100 A HA 0.897 5.217 4.320 -0.000 0.000 0.285 100 A C 1.478 179.072 177.584 0.016 0.000 1.105 100 A CA 0.481 52.526 52.037 0.013 0.000 0.816 100 A CB 0.534 19.539 19.000 0.008 0.000 1.067 100 A HN 1.450 nan 8.150 nan 0.000 0.489 101 L N -0.684 120.547 121.223 0.013 0.000 6.032 101 L HA -0.366 3.974 4.340 -0.000 0.000 0.053 101 L C 0.822 177.703 176.870 0.017 0.000 2.286 101 L CA 1.503 56.352 54.840 0.014 0.000 1.682 101 L CB -0.834 41.234 42.059 0.015 0.000 2.737 101 L HN 0.806 nan 8.230 nan 0.000 0.986 102 D N -0.590 119.822 120.400 0.020 0.000 2.340 102 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 102 D C 0.385 176.701 176.300 0.026 0.000 1.039 102 D CA 0.460 54.472 54.000 0.021 0.000 0.866 102 D CB -0.227 40.586 40.800 0.022 0.000 0.913 102 D HN 0.318 nan 8.370 nan 0.000 0.523 103 C N 2.146 121.464 119.300 0.031 0.000 2.394 103 C HA 0.471 4.931 4.460 -0.000 0.000 0.362 103 C C 1.325 176.341 174.990 0.042 0.000 1.268 103 C CA -0.640 58.404 59.018 0.044 0.000 1.828 103 C CB -0.928 26.841 27.740 0.048 0.000 2.442 103 C HN 0.346 nan 8.230 nan 0.000 0.549 104 S N 5.138 120.866 115.700 0.047 0.000 2.625 104 S HA 0.735 5.205 4.470 -0.000 0.000 0.262 104 S C 0.237 174.871 174.600 0.057 0.000 1.223 104 S CA 0.161 58.387 58.200 0.043 0.000 0.993 104 S CB 0.777 63.998 63.200 0.035 0.000 1.051 104 S HN 1.298 nan 8.310 nan 0.000 0.562 105 G N -0.850 107.983 108.800 0.055 0.000 2.498 105 G HA2 0.544 4.504 3.960 -0.000 0.000 0.312 105 G HA3 0.544 4.504 3.960 -0.000 0.000 0.312 105 G C -0.907 174.032 174.900 0.065 0.000 1.230 105 G CA -0.954 44.191 45.100 0.075 0.000 0.968 105 G HN 0.851 nan 8.290 nan 0.000 0.481 106 V N 1.848 121.810 119.914 0.080 0.000 2.486 106 V HA -0.003 4.117 4.120 -0.000 0.000 0.290 106 V C 0.455 176.548 176.094 -0.002 0.000 0.991 106 V CA -0.010 62.294 62.300 0.007 0.000 1.142 106 V CB -0.749 31.012 31.823 -0.104 0.000 0.926 106 V HN 0.807 nan 8.190 nan 0.000 0.472 107 K N 3.384 123.780 120.400 -0.006 0.000 2.219 107 K HA 0.394 4.714 4.320 -0.000 0.000 0.258 107 K C 0.318 176.907 176.600 -0.019 0.000 1.008 107 K CA -0.357 55.927 56.287 -0.006 0.000 0.928 107 K CB 0.079 32.577 32.500 -0.003 0.000 0.983 107 K HN 0.550 nan 8.250 nan 0.000 0.484 108 D N -2.118 118.275 120.400 -0.012 0.000 2.614 108 D HA -0.228 4.412 4.640 -0.000 0.000 0.182 108 D C -0.384 175.903 176.300 -0.022 0.000 1.067 108 D CA 1.698 55.689 54.000 -0.016 0.000 1.053 108 D CB -0.758 40.030 40.800 -0.021 0.000 1.117 108 D HN 0.668 nan 8.370 nan 0.000 0.438 109 R N 1.108 121.589 120.500 -0.031 0.000 2.504 109 R HA 0.044 4.384 4.340 -0.000 0.000 0.291 109 R C 0.954 177.250 176.300 -0.007 0.000 0.974 109 R CA 0.785 56.861 56.100 -0.039 0.000 1.077 109 R CB 0.463 30.736 30.300 -0.044 0.000 0.926 109 R HN -0.022 nan 8.270 nan 0.000 0.407 110 K N 2.706 123.102 120.400 -0.007 0.000 2.380 110 K HA 0.102 4.422 4.320 -0.000 0.000 0.200 110 K C -0.048 176.562 176.600 0.017 0.000 1.201 110 K CA 0.688 56.978 56.287 0.006 0.000 0.916 110 K CB 0.361 32.861 32.500 0.001 0.000 1.187 110 K HN 0.623 nan 8.250 nan 0.000 0.498 111 Q N 0.393 120.202 119.800 0.015 0.000 2.235 111 Q HA 0.468 4.808 4.340 -0.000 0.000 0.250 111 Q C -0.217 175.821 176.000 0.063 0.000 0.909 111 Q CA -0.013 55.807 55.803 0.030 0.000 0.910 111 Q CB 1.337 30.087 28.738 0.021 0.000 1.223 111 Q HN 0.307 nan 8.270 nan 0.000 0.432 112 A N 2.038 124.902 122.820 0.073 0.000 2.846 112 A HA -0.280 4.040 4.320 -0.000 0.000 0.287 112 A C 1.097 178.770 177.584 0.149 0.000 1.469 112 A CA 1.134 53.238 52.037 0.111 0.000 0.757 112 A CB -1.406 17.697 19.000 0.173 0.000 1.033 112 A HN 0.974 nan 8.150 nan 0.000 0.516 113 R N -0.037 120.520 120.500 0.096 0.000 2.091 113 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 113 R C 2.605 178.954 176.300 0.080 0.000 1.136 113 R CA 1.649 57.805 56.100 0.093 0.000 0.959 113 R CB -0.312 30.019 30.300 0.052 0.000 0.856 113 R HN 0.803 nan 8.270 nan 0.000 0.437 114 S N 0.766 116.492 115.700 0.043 0.000 2.369 114 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 114 S C 0.467 175.057 174.600 -0.017 0.000 1.043 114 S CA 1.367 59.573 58.200 0.009 0.000 1.074 114 S CB -0.038 63.158 63.200 -0.007 0.000 0.962 114 S HN 0.197 nan 8.310 nan 0.000 0.433 115 K N -0.256 120.112 120.400 -0.053 0.000 2.258 115 K HA 0.181 4.501 4.320 -0.000 0.000 0.264 115 K C -0.265 176.258 176.600 -0.129 0.000 1.007 115 K CA 0.236 56.372 56.287 -0.253 0.000 0.941 115 K CB 0.033 32.245 32.500 -0.479 0.000 0.966 115 K HN 0.499 nan 8.250 nan 0.000 0.480 116 Y N -1.070 119.217 120.300 -0.022 0.000 4.569 116 Y HA -0.221 4.329 4.550 -0.000 0.000 0.237 116 Y C 0.757 176.652 175.900 -0.008 0.000 1.090 116 Y CA 0.388 58.477 58.100 -0.017 0.000 2.052 116 Y CB -2.386 36.064 38.460 -0.016 0.000 1.621 116 Y HN 1.028 nan 8.280 nan 0.000 0.682 117 G N 0.548 109.388 108.800 0.067 0.000 2.276 117 G HA2 0.001 3.961 3.960 -0.000 0.000 0.217 117 G HA3 0.001 3.961 3.960 -0.000 0.000 0.217 117 G C -0.559 174.379 174.900 0.064 0.000 0.402 117 G CA 0.359 45.488 45.100 0.049 0.000 1.011 117 G HN 0.859 nan 8.290 nan 0.000 0.398 118 V N 4.149 124.096 119.914 0.056 0.000 2.577 118 V HA 0.278 4.398 4.120 -0.000 0.000 0.294 118 V C 0.325 176.438 176.094 0.032 0.000 1.052 118 V CA -1.461 60.867 62.300 0.047 0.000 0.891 118 V CB 1.662 33.520 31.823 0.059 0.000 1.017 118 V HN 0.765 nan 8.190 nan 0.000 0.436 119 K N 2.595 123.009 120.400 0.023 0.000 2.285 119 K HA 0.227 4.547 4.320 -0.000 0.000 0.255 119 K C 0.496 177.106 176.600 0.016 0.000 1.000 119 K CA -0.493 55.805 56.287 0.017 0.000 0.887 119 K CB 0.923 33.431 32.500 0.013 0.000 0.997 119 K HN 0.564 nan 8.250 nan 0.000 0.510 120 R N 1.620 122.127 120.500 0.013 0.000 2.638 120 R HA -0.050 4.290 4.340 -0.000 0.000 0.268 120 R C -1.159 175.147 176.300 0.010 0.000 1.006 120 R CA -0.733 55.374 56.100 0.012 0.000 1.088 120 R CB 0.131 30.436 30.300 0.009 0.000 0.950 120 R HN 0.486 nan 8.270 nan 0.000 0.419 121 P HA -0.178 nan 4.420 nan 0.000 0.207 121 P C -0.406 176.897 177.300 0.006 0.000 0.993 121 P CA 1.700 64.805 63.100 0.008 0.000 0.885 121 P CB 0.258 31.962 31.700 0.007 0.000 0.600 122 K N -2.754 117.649 120.400 0.005 0.000 2.999 122 K HA 0.461 4.781 4.320 -0.000 0.000 0.295 122 K C 0.509 177.111 176.600 0.003 0.000 2.894 122 K CA -0.170 56.119 56.287 0.004 0.000 1.567 122 K CB -0.620 31.882 32.500 0.003 0.000 3.115 122 K HN 0.247 nan 8.250 nan 0.000 0.312 123 A N 0.000 122.821 122.820 0.002 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 0.001 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486