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 3f1e_1_L DATA FIRST_RESID 4 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.299 177.300 -0.001 0.000 1.155 4 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 4 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 5 T N -1.242 113.311 114.554 -0.001 0.000 2.766 5 T HA 0.264 4.614 4.350 0.000 0.000 0.295 5 T C 1.623 176.322 174.700 -0.001 0.000 1.024 5 T CA 0.038 62.138 62.100 -0.001 0.000 1.018 5 T CB 0.079 68.947 68.868 -0.001 0.000 1.002 5 T HN 0.315 nan 8.240 nan 0.000 0.532 6 I N 0.736 121.305 120.570 -0.001 0.000 2.226 6 I HA -0.073 4.097 4.170 0.000 0.000 0.245 6 I C 2.527 178.643 176.117 -0.001 0.000 1.100 6 I CA 1.115 62.415 61.300 -0.001 0.000 1.374 6 I CB -1.653 36.347 38.000 -0.001 0.000 1.057 6 I HN 0.685 nan 8.210 nan 0.000 0.413 7 N N 1.132 119.831 118.700 -0.001 0.000 2.104 7 N HA -0.227 4.513 4.740 0.000 0.000 0.190 7 N C 1.870 177.380 175.510 -0.001 0.000 1.024 7 N CA 1.683 54.733 53.050 -0.001 0.000 0.853 7 N CB -0.118 38.369 38.487 -0.001 0.000 1.008 7 N HN 0.597 nan 8.380 nan 0.000 0.424 8 Q N 0.183 119.983 119.800 -0.001 0.000 2.181 8 Q HA -0.116 4.224 4.340 0.000 0.000 0.205 8 Q C 2.280 178.280 176.000 -0.001 0.000 0.980 8 Q CA 0.954 56.756 55.803 -0.001 0.000 0.862 8 Q CB -0.057 28.680 28.738 -0.001 0.000 0.905 8 Q HN 0.463 nan 8.270 nan 0.000 0.429 9 L N -0.124 121.098 121.223 -0.001 0.000 2.044 9 L HA -0.140 4.200 4.340 0.000 0.000 0.205 9 L C 2.379 179.249 176.870 -0.001 0.000 1.075 9 L CA 0.678 55.517 54.840 -0.001 0.000 0.747 9 L CB -0.522 41.536 42.059 -0.001 0.000 0.903 9 L HN 0.067 nan 8.230 nan 0.000 0.435 10 V N -0.147 119.767 119.914 -0.001 0.000 2.469 10 V HA -0.258 3.862 4.120 0.000 0.000 0.251 10 V C 2.331 178.425 176.094 -0.001 0.000 1.064 10 V CA 1.569 63.869 62.300 -0.001 0.000 1.066 10 V CB -0.752 31.071 31.823 -0.001 0.000 0.667 10 V HN 0.403 nan 8.190 nan 0.000 0.461 11 R N 0.090 120.590 120.500 -0.001 0.000 0.930 11 R HA 0.072 4.412 4.340 0.000 0.000 0.070 11 R C 2.195 178.494 176.300 -0.001 0.000 0.839 11 R CA 0.482 56.582 56.100 -0.001 0.000 2.097 11 R CB -0.510 29.789 30.300 -0.000 0.000 0.677 11 R HN 0.138 nan 8.270 nan 0.000 0.749 12 K N -0.047 120.353 120.400 -0.001 0.000 2.081 12 K HA -0.249 4.071 4.320 0.000 0.000 0.222 12 K C 0.599 177.199 176.600 -0.001 0.000 1.055 12 K CA 2.083 58.369 56.287 -0.001 0.000 0.954 12 K CB -0.631 31.869 32.500 -0.001 0.000 0.732 12 K HN 0.675 nan 8.250 nan 0.000 0.458 13 G N -0.873 107.926 108.800 -0.001 0.000 2.795 13 G HA2 -0.207 3.753 3.960 0.000 0.000 0.664 13 G HA3 -0.207 3.753 3.960 0.000 0.000 0.664 13 G C -1.343 173.556 174.900 -0.001 0.000 1.381 13 G CA -0.243 44.856 45.100 -0.001 0.000 0.853 13 G HN 0.260 nan 8.290 nan 0.000 0.545 14 R N 0.745 121.244 120.500 -0.001 0.000 2.234 14 R HA 0.299 4.639 4.340 0.000 0.000 0.324 14 R C 0.730 177.030 176.300 -0.001 0.000 1.054 14 R CA -0.441 55.658 56.100 -0.001 0.000 0.912 14 R CB 1.037 31.336 30.300 -0.001 0.000 1.030 14 R HN 0.790 nan 8.270 nan 0.000 0.455 15 E N 2.861 123.060 120.200 -0.001 0.000 2.344 15 E HA -0.011 4.339 4.350 0.000 0.000 0.270 15 E C -0.353 176.246 176.600 -0.002 0.000 1.021 15 E CA -0.339 56.060 56.400 -0.001 0.000 0.887 15 E CB 0.766 30.465 29.700 -0.001 0.000 0.997 15 E HN 0.067 nan 8.360 nan 0.000 0.429 16 K N 3.820 124.219 120.400 -0.002 0.000 2.270 16 K HA 0.013 4.333 4.320 0.000 0.000 0.276 16 K C 1.192 177.790 176.600 -0.002 0.000 1.023 16 K CA 0.134 56.420 56.287 -0.002 0.000 0.955 16 K CB 1.367 33.866 32.500 -0.002 0.000 0.975 16 K HN 0.561 nan 8.250 nan 0.000 0.471 17 V N 1.978 121.890 119.914 -0.003 0.000 2.282 17 V HA -0.179 3.941 4.120 0.000 0.000 0.249 17 V C 0.911 177.003 176.094 -0.003 0.000 1.057 17 V CA 1.652 63.950 62.300 -0.004 0.000 1.032 17 V CB -0.835 30.985 31.823 -0.004 0.000 0.645 17 V HN 1.097 nan 8.190 nan 0.000 0.447 18 R N 1.140 121.638 120.500 -0.004 0.000 2.564 18 R HA -0.166 4.174 4.340 0.000 0.000 0.298 18 R C 0.161 176.459 176.300 -0.004 0.000 1.011 18 R CA 0.705 56.803 56.100 -0.003 0.000 0.867 18 R CB -0.618 29.681 30.300 -0.002 0.000 2.352 18 R HN 0.903 nan 8.270 nan 0.000 0.511 19 K N 2.847 123.244 120.400 -0.005 0.000 2.155 19 K HA 0.452 4.772 4.320 0.000 0.000 0.237 19 K C -0.246 176.350 176.600 -0.006 0.000 1.040 19 K CA -0.226 56.057 56.287 -0.007 0.000 0.912 19 K CB 0.838 33.333 32.500 -0.009 0.000 1.137 19 K HN 0.413 nan 8.250 nan 0.000 0.498 20 K N -0.351 120.044 120.400 -0.007 0.000 2.512 20 K HA 0.209 4.529 4.320 0.000 0.000 0.263 20 K C -0.736 175.858 176.600 -0.010 0.000 0.966 20 K CA -0.693 55.590 56.287 -0.006 0.000 0.851 20 K CB 2.302 34.801 32.500 -0.001 0.000 1.395 20 K HN 0.673 nan 8.250 nan 0.000 0.440 21 S N 0.304 115.999 115.700 -0.008 0.000 2.606 21 S HA 0.138 4.608 4.470 0.000 0.000 0.257 21 S C 0.268 174.853 174.600 -0.025 0.000 1.327 21 S CA 0.351 58.541 58.200 -0.016 0.000 0.984 21 S CB 0.430 63.626 63.200 -0.007 0.000 0.941 21 S HN 0.583 nan 8.310 nan 0.000 0.576 22 K N 0.024 120.397 120.400 -0.046 0.000 2.520 22 K HA 0.369 4.689 4.320 0.000 0.000 0.206 22 K C -1.473 175.053 176.600 -0.124 0.000 1.122 22 K CA 0.025 56.269 56.287 -0.073 0.000 1.045 22 K CB 1.340 33.791 32.500 -0.082 0.000 0.932 22 K HN 0.318 nan 8.250 nan 0.000 0.571 23 V N 2.850 122.710 119.914 -0.089 0.000 2.777 23 V HA 0.107 4.227 4.120 0.000 0.000 0.267 23 V C -2.589 173.532 176.094 0.044 0.000 1.031 23 V CA -0.953 61.281 62.300 -0.110 0.000 0.921 23 V CB 1.825 33.527 31.823 -0.202 0.000 1.055 23 V HN 0.054 nan 8.190 nan 0.000 0.485 24 P HA 0.131 nan 4.420 nan 0.000 0.249 24 P C 0.923 178.205 177.300 -0.030 0.000 1.686 24 P CA 0.085 63.233 63.100 0.081 0.000 0.873 24 P CB 0.422 32.233 31.700 0.185 0.000 1.828 25 A N 1.011 123.883 122.820 0.086 0.000 2.264 25 A HA 0.025 4.345 4.320 0.000 0.000 0.207 25 A C 0.943 178.436 177.584 -0.150 0.000 1.196 25 A CA 0.074 52.106 52.037 -0.009 0.000 0.778 25 A CB -0.728 18.337 19.000 0.108 0.000 0.779 25 A HN 0.424 nan 8.150 nan 0.000 0.483 26 L N -2.363 118.756 121.223 -0.173 0.000 0.597 26 L HA -0.252 4.088 4.340 0.000 0.000 0.356 26 L C 0.735 177.558 176.870 -0.079 0.000 1.000 26 L CA 1.480 56.229 54.840 -0.151 0.000 1.223 26 L CB -0.593 41.322 42.059 -0.240 0.000 0.012 26 L HN 0.737 nan 8.230 nan 0.000 0.096 27 K N 1.062 121.434 120.400 -0.047 0.000 3.086 27 K HA -0.274 4.046 4.320 0.000 0.000 0.288 27 K C 0.998 177.577 176.600 -0.035 0.000 1.127 27 K CA 1.593 57.861 56.287 -0.030 0.000 0.854 27 K CB -1.603 30.882 32.500 -0.025 0.000 1.213 27 K HN 1.523 nan 8.250 nan 0.000 0.456 28 G N 0.358 109.133 108.800 -0.041 0.000 2.402 28 G HA2 -0.301 3.659 3.960 0.000 0.000 0.300 28 G HA3 -0.301 3.659 3.960 0.000 0.000 0.300 28 G C 0.400 175.261 174.900 -0.065 0.000 0.987 28 G CA 0.941 46.013 45.100 -0.048 0.000 0.881 28 G HN 0.830 nan 8.290 nan 0.000 0.512 29 A N -0.188 122.595 122.820 -0.062 0.000 2.455 29 A HA 0.564 4.884 4.320 0.000 0.000 0.244 29 A C 0.139 177.629 177.584 -0.157 0.000 1.099 29 A CA 0.120 52.115 52.037 -0.071 0.000 0.786 29 A CB 0.356 19.339 19.000 -0.029 0.000 1.051 29 A HN 0.200 nan 8.150 nan 0.000 0.508 30 P HA 0.201 nan 4.420 nan 0.000 0.227 30 P C -0.513 176.085 177.300 -1.171 0.000 1.161 30 P CA 0.939 63.638 63.100 -0.668 0.000 0.788 30 P CB 0.095 31.458 31.700 -0.561 0.000 0.822 31 F N -2.401 117.564 119.950 0.026 0.000 2.719 31 F HA 0.550 5.077 4.527 -0.000 0.000 0.309 31 F C -0.074 175.744 175.800 0.031 0.000 1.138 31 F CA -1.128 56.894 58.000 0.036 0.000 0.943 31 F CB 1.572 40.591 39.000 0.031 0.000 1.304 31 F HN -0.522 nan 8.300 nan 0.000 0.445 32 R N 1.166 121.802 120.500 0.227 0.000 2.621 32 R HA 0.553 4.893 4.340 0.000 0.000 0.284 32 R C -1.063 175.307 176.300 0.117 0.000 0.998 32 R CA -0.834 55.335 56.100 0.115 0.000 0.895 32 R CB 2.173 32.482 30.300 0.014 0.000 1.195 32 R HN 0.788 nan 8.270 nan 0.000 0.450 33 R N 1.573 122.131 120.500 0.096 0.000 2.577 33 R HA 0.745 5.085 4.340 0.000 0.000 0.269 33 R C -0.670 175.633 176.300 0.006 0.000 1.084 33 R CA 0.093 56.238 56.100 0.074 0.000 1.163 33 R CB 1.075 31.375 30.300 -0.001 0.000 1.100 33 R HN 0.750 nan 8.270 nan 0.000 0.547 34 G N 0.365 109.156 108.800 -0.016 0.000 2.506 34 G HA2 0.395 4.355 3.960 0.000 0.000 0.292 34 G HA3 0.395 4.355 3.960 0.000 0.000 0.292 34 G C -1.850 173.031 174.900 -0.031 0.000 1.425 34 G CA -0.694 44.390 45.100 -0.027 0.000 0.788 34 G HN 0.497 nan 8.290 nan 0.000 0.490 35 V N -0.444 119.455 119.914 -0.026 0.000 2.581 35 V HA 0.420 4.540 4.120 0.000 0.000 0.303 35 V C 0.399 176.478 176.094 -0.025 0.000 1.041 35 V CA -0.839 61.449 62.300 -0.019 0.000 0.907 35 V CB 1.488 33.305 31.823 -0.009 0.000 0.994 35 V HN 0.973 nan 8.190 nan 0.000 0.442 36 C N 2.787 122.074 119.300 -0.022 0.000 2.648 36 C HA 0.223 4.683 4.460 0.000 0.000 0.415 36 C C 1.986 176.928 174.990 -0.080 0.000 1.366 36 C CA 0.302 59.300 59.018 -0.033 0.000 1.756 36 C CB 0.040 27.775 27.740 -0.009 0.000 2.549 36 C HN 1.074 nan 8.230 nan 0.000 0.597 37 T N 1.542 116.057 114.554 -0.065 0.000 3.010 37 T HA 0.129 4.479 4.350 0.000 0.000 0.252 37 T C 0.249 174.906 174.700 -0.072 0.000 1.047 37 T CA 0.915 62.965 62.100 -0.083 0.000 1.140 37 T CB 0.201 69.038 68.868 -0.051 0.000 0.885 37 T HN 0.525 nan 8.240 nan 0.000 0.464 38 V N 1.494 121.386 119.914 -0.037 0.000 2.789 38 V HA 0.408 4.528 4.120 0.000 0.000 0.300 38 V C -1.043 175.057 176.094 0.010 0.000 1.184 38 V CA -0.998 61.293 62.300 -0.015 0.000 0.930 38 V CB 2.238 34.056 31.823 -0.008 0.000 1.041 38 V HN -0.006 nan 8.190 nan 0.000 0.430 39 V N 6.394 126.326 119.914 0.030 0.000 2.406 39 V HA 0.657 4.777 4.120 0.000 0.000 0.272 39 V C 0.285 176.422 176.094 0.071 0.000 1.043 39 V CA -0.179 62.161 62.300 0.067 0.000 0.915 39 V CB 1.353 33.251 31.823 0.125 0.000 0.988 39 V HN 0.796 nan 8.190 nan 0.000 0.466 40 R N 2.387 122.929 120.500 0.070 0.000 2.795 40 R HA 0.607 4.947 4.340 0.000 0.000 0.268 40 R C -1.095 175.254 176.300 0.082 0.000 1.041 40 R CA -0.518 55.622 56.100 0.067 0.000 0.927 40 R CB 2.421 32.749 30.300 0.046 0.000 1.235 40 R HN 0.613 nan 8.270 nan 0.000 0.463 41 T N 0.672 115.270 114.554 0.074 0.000 2.879 41 T HA 0.576 4.926 4.350 0.000 0.000 0.290 41 T C -1.128 173.609 174.700 0.061 0.000 0.993 41 T CA -0.494 61.655 62.100 0.082 0.000 0.975 41 T CB 0.734 69.653 68.868 0.085 0.000 0.981 41 T HN 0.327 nan 8.240 nan 0.000 0.439 42 V N 2.521 122.471 119.914 0.060 0.000 2.735 42 V HA 0.816 4.936 4.120 0.000 0.000 0.310 42 V C 0.601 176.712 176.094 0.028 0.000 1.061 42 V CA -0.979 61.344 62.300 0.038 0.000 0.913 42 V CB 1.209 33.050 31.823 0.029 0.000 1.005 42 V HN 1.022 nan 8.190 nan 0.000 0.428 43 T N 2.051 116.616 114.554 0.019 0.000 2.930 43 T HA 0.507 4.857 4.350 0.000 0.000 0.306 43 T C -1.878 172.821 174.700 -0.001 0.000 1.045 43 T CA -0.648 61.459 62.100 0.011 0.000 1.134 43 T CB 0.899 69.772 68.868 0.010 0.000 0.961 43 T HN 0.692 nan 8.240 nan 0.000 0.545 44 P HA 0.405 nan 4.420 nan 0.000 0.297 44 P C 0.333 177.623 177.300 -0.017 0.000 1.303 44 P CA -0.820 62.268 63.100 -0.020 0.000 0.753 44 P CB 0.652 32.341 31.700 -0.018 0.000 1.281 45 K N -0.142 120.245 120.400 -0.022 0.000 2.842 45 K HA 0.155 4.475 4.320 0.000 0.000 0.310 45 K C 1.598 178.191 176.600 -0.012 0.000 0.992 45 K CA -0.507 55.770 56.287 -0.018 0.000 1.207 45 K CB -0.151 32.335 32.500 -0.023 0.000 1.478 45 K HN 0.177 nan 8.250 nan 0.000 0.601 46 K N 0.660 121.054 120.400 -0.011 0.000 2.015 46 K HA -0.155 4.165 4.320 0.000 0.000 0.216 46 K C -0.865 175.731 176.600 -0.006 0.000 1.052 46 K CA 2.104 58.387 56.287 -0.008 0.000 0.937 46 K CB -0.799 31.696 32.500 -0.008 0.000 0.719 46 K HN 0.275 nan 8.250 nan 0.000 0.446 47 P HA 0.159 nan 4.420 nan 0.000 0.252 47 P C -0.603 176.696 177.300 -0.002 0.000 1.211 47 P CA 0.376 63.473 63.100 -0.004 0.000 0.824 47 P CB 0.477 32.174 31.700 -0.004 0.000 1.077 48 N N -1.142 117.555 118.700 -0.004 0.000 2.938 48 N HA 0.575 5.315 4.740 0.000 0.000 0.335 48 N C -0.904 174.606 175.510 0.000 0.000 1.358 48 N CA -0.688 52.361 53.050 -0.001 0.000 0.812 48 N CB 1.053 39.538 38.487 -0.003 0.000 1.233 48 N HN -0.214 nan 8.380 nan 0.000 0.593 49 S N -0.942 114.760 115.700 0.004 0.000 2.675 49 S HA 0.571 5.041 4.470 0.000 0.000 0.297 49 S C -2.286 172.322 174.600 0.014 0.000 1.035 49 S CA -0.132 58.072 58.200 0.007 0.000 0.852 49 S CB 0.836 64.040 63.200 0.008 0.000 1.051 49 S HN 0.936 nan 8.310 nan 0.000 0.451 50 A N 2.674 125.506 122.820 0.019 0.000 0.737 50 A HA 0.336 4.656 4.320 0.000 0.000 0.183 50 A C -0.960 176.648 177.584 0.040 0.000 0.830 50 A CA -0.505 51.550 52.037 0.031 0.000 0.475 50 A CB -1.475 17.547 19.000 0.035 0.000 0.416 50 A HN 1.924 nan 8.150 nan 0.000 0.326 51 L N 0.682 121.932 121.223 0.044 0.000 2.700 51 L HA 0.517 4.857 4.340 0.000 0.000 0.272 51 L C 0.672 177.593 176.870 0.085 0.000 1.176 51 L CA 0.290 55.163 54.840 0.054 0.000 0.961 51 L CB -0.606 41.483 42.059 0.051 0.000 1.249 51 L HN 0.548 nan 8.230 nan 0.000 0.487 52 R N 2.234 122.791 120.500 0.094 0.000 2.531 52 R HA 0.429 4.769 4.340 0.000 0.000 0.273 52 R C -0.192 176.234 176.300 0.210 0.000 1.070 52 R CA -0.484 55.721 56.100 0.174 0.000 1.112 52 R CB 0.499 30.865 30.300 0.111 0.000 1.049 52 R HN 0.400 nan 8.270 nan 0.000 0.508 53 K N 1.114 121.692 120.400 0.296 0.000 2.267 53 K HA 0.394 4.714 4.320 0.000 0.000 0.282 53 K C -0.974 175.713 176.600 0.144 0.000 1.078 53 K CA -0.184 56.204 56.287 0.168 0.000 0.903 53 K CB 1.020 33.574 32.500 0.090 0.000 1.111 53 K HN 0.251 nan 8.250 nan 0.000 0.475 54 V N 0.561 120.536 119.914 0.102 0.000 3.159 54 V HA 0.904 5.024 4.120 0.000 0.000 0.308 54 V C -1.027 175.085 176.094 0.030 0.000 1.190 54 V CA -1.260 61.101 62.300 0.102 0.000 1.037 54 V CB 2.239 34.145 31.823 0.138 0.000 1.060 54 V HN 0.693 nan 8.190 nan 0.000 0.437 55 A N 1.468 124.302 122.820 0.024 0.000 2.520 55 A HA 0.776 5.096 4.320 0.000 0.000 0.298 55 A C -1.134 176.459 177.584 0.015 0.000 1.051 55 A CA -0.818 51.226 52.037 0.011 0.000 0.690 55 A CB 1.646 20.639 19.000 -0.012 0.000 1.281 55 A HN 0.758 nan 8.150 nan 0.000 0.402 56 K N 1.239 121.644 120.400 0.008 0.000 2.248 56 K HA 0.552 4.872 4.320 0.000 0.000 0.281 56 K C -0.942 175.651 176.600 -0.013 0.000 1.054 56 K CA -0.392 55.896 56.287 0.001 0.000 0.903 56 K CB 1.697 34.197 32.500 0.001 0.000 1.077 56 K HN 0.369 nan 8.250 nan 0.000 0.474 57 V N 3.414 123.316 119.914 -0.020 0.000 2.513 57 V HA 0.336 4.456 4.120 0.000 0.000 0.299 57 V C 0.020 176.097 176.094 -0.028 0.000 1.035 57 V CA -0.951 61.333 62.300 -0.027 0.000 0.889 57 V CB 1.533 33.337 31.823 -0.032 0.000 0.988 57 V HN 0.675 nan 8.190 nan 0.000 0.440 58 R N 3.995 124.482 120.500 -0.022 0.000 2.265 58 R HA 0.446 4.786 4.340 0.000 0.000 0.314 58 R C -0.732 175.563 176.300 -0.008 0.000 1.053 58 R CA -0.577 55.518 56.100 -0.008 0.000 0.931 58 R CB 0.532 30.827 30.300 -0.009 0.000 1.024 58 R HN 0.510 nan 8.270 nan 0.000 0.457 59 L N 2.835 124.064 121.223 0.010 0.000 2.456 59 L HA 0.131 4.471 4.340 0.000 0.000 0.257 59 L C 2.046 178.918 176.870 0.004 0.000 1.162 59 L CA 0.353 55.187 54.840 -0.010 0.000 0.808 59 L CB 1.193 43.232 42.059 -0.033 0.000 1.136 59 L HN 0.900 nan 8.230 nan 0.000 0.466 60 T N -2.603 111.944 114.554 -0.013 0.000 2.788 60 T HA -0.128 4.222 4.350 0.000 0.000 0.268 60 T C 1.268 175.976 174.700 0.013 0.000 1.044 60 T CA 1.250 63.347 62.100 -0.004 0.000 1.139 60 T CB -0.418 68.444 68.868 -0.009 0.000 0.867 60 T HN 0.590 nan 8.240 nan 0.000 0.454 61 S N 0.990 116.690 115.700 0.000 0.000 3.009 61 S HA 0.417 4.887 4.470 0.000 0.000 0.243 61 S C 1.845 176.569 174.600 0.207 0.000 1.012 61 S CA 0.064 58.286 58.200 0.036 0.000 1.113 61 S CB -1.242 61.877 63.200 -0.135 0.000 0.827 61 S HN 1.150 nan 8.310 nan 0.000 0.495 62 G N -0.083 108.799 108.800 0.137 0.000 2.238 62 G HA2 -0.382 3.578 3.960 0.000 0.000 0.270 62 G HA3 -0.382 3.578 3.960 0.000 0.000 0.270 62 G C 0.227 175.217 174.900 0.150 0.000 0.977 62 G CA 0.867 46.041 45.100 0.123 0.000 0.639 62 G HN 0.565 nan 8.290 nan 0.000 0.544 63 Y N -0.064 120.215 120.300 -0.034 0.000 2.390 63 Y HA 0.508 5.058 4.550 0.000 0.000 0.428 63 Y C 1.292 177.162 175.900 -0.050 0.000 1.338 63 Y CA 0.140 58.215 58.100 -0.043 0.000 1.977 63 Y CB 0.313 38.735 38.460 -0.063 0.000 1.730 63 Y HN 0.235 nan 8.280 nan 0.000 0.674 64 E N 0.218 120.491 120.200 0.122 0.000 2.647 64 E HA 0.382 4.732 4.350 0.000 0.000 0.387 64 E C -2.191 174.423 176.600 0.023 0.000 0.996 64 E CA -0.106 56.315 56.400 0.035 0.000 0.735 64 E CB 0.340 30.041 29.700 0.001 0.000 1.559 64 E HN 0.301 nan 8.360 nan 0.000 0.385 65 V N 1.298 121.202 119.914 -0.018 0.000 2.850 65 V HA 0.580 4.700 4.120 0.000 0.000 0.315 65 V C 0.617 176.699 176.094 -0.021 0.000 1.064 65 V CA -0.692 61.583 62.300 -0.042 0.000 0.979 65 V CB 1.659 33.336 31.823 -0.244 0.000 1.039 65 V HN 0.683 nan 8.190 nan 0.000 0.452 66 T N 0.128 114.702 114.554 0.034 0.000 2.845 66 T HA 0.810 5.160 4.350 0.000 0.000 0.288 66 T C -0.352 174.401 174.700 0.089 0.000 0.980 66 T CA -0.195 61.936 62.100 0.051 0.000 1.071 66 T CB 1.425 70.326 68.868 0.056 0.000 0.941 66 T HN 1.356 nan 8.240 nan 0.000 0.487 67 A N 2.544 125.413 122.820 0.081 0.000 2.486 67 A HA 0.611 4.931 4.320 0.000 0.000 0.300 67 A C -1.364 176.307 177.584 0.145 0.000 1.048 67 A CA -0.951 51.157 52.037 0.118 0.000 0.696 67 A CB 1.201 20.262 19.000 0.101 0.000 1.278 67 A HN 0.864 nan 8.150 nan 0.000 0.405 68 Y N 1.526 121.816 120.300 -0.017 0.000 2.309 68 Y HA 0.541 5.091 4.550 -0.000 0.000 0.327 68 Y C -0.537 175.413 175.900 0.083 0.000 1.172 68 Y CA -0.785 57.324 58.100 0.015 0.000 1.280 68 Y CB 0.749 39.191 38.460 -0.030 0.000 1.234 68 Y HN 0.442 nan 8.280 nan 0.000 0.512 69 I N 9.078 129.362 120.570 -0.476 0.000 2.337 69 I HA 0.333 4.503 4.170 0.000 0.000 0.285 69 I C -2.276 173.355 176.117 -0.810 0.000 1.041 69 I CA -2.729 58.267 61.300 -0.507 0.000 1.199 69 I CB 0.825 38.541 38.000 -0.474 0.000 1.370 69 I HN 0.490 nan 8.210 nan 0.000 0.470 70 P HA 0.541 nan 4.420 nan 0.000 0.276 70 P C 0.178 177.478 177.300 -0.000 0.000 1.244 70 P CA -0.038 62.867 63.100 -0.325 0.000 0.801 70 P CB 0.923 32.526 31.700 -0.162 0.000 1.006 71 G N 0.919 109.816 108.800 0.162 0.000 2.757 71 G HA2 -0.129 3.831 3.960 0.000 0.000 0.638 71 G HA3 -0.129 3.831 3.960 0.000 0.000 0.638 71 G C -1.239 173.681 174.900 0.032 0.000 1.344 71 G CA -0.798 44.361 45.100 0.099 0.000 0.855 71 G HN 0.534 nan 8.290 nan 0.000 0.537 72 E N 0.497 120.694 120.200 -0.006 0.000 2.167 72 E HA 0.510 4.860 4.350 0.000 0.000 0.284 72 E C 0.665 177.287 176.600 0.035 0.000 1.016 72 E CA 0.071 56.479 56.400 0.014 0.000 0.817 72 E CB 1.222 30.912 29.700 -0.016 0.000 1.080 72 E HN 2.161 nan 8.360 nan 0.000 0.397 73 G N 3.251 112.091 108.800 0.066 0.000 2.825 73 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 73 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 73 G C -0.502 174.464 174.900 0.109 0.000 1.362 73 G CA -0.058 45.074 45.100 0.053 0.000 0.975 73 G HN 0.840 nan 8.290 nan 0.000 0.594 74 H N 0.054 119.125 119.070 0.002 0.000 2.928 74 H HA 0.650 5.206 4.556 0.000 0.000 0.285 74 H C 0.280 175.613 175.328 0.008 0.000 1.438 74 H CA -0.323 55.726 56.048 0.002 0.000 1.176 74 H CB 1.201 30.960 29.762 -0.004 0.000 1.864 74 H HN 0.830 nan 8.280 nan 0.000 0.567 75 N N 0.903 119.667 118.700 0.107 0.000 2.240 75 N HA 0.072 4.812 4.740 0.000 0.000 0.240 75 N C -0.727 174.868 175.510 0.142 0.000 1.277 75 N CA -0.318 52.755 53.050 0.038 0.000 0.873 75 N CB 0.646 39.159 38.487 0.043 0.000 1.222 75 N HN 0.209 nan 8.380 nan 0.000 0.507 76 L N 1.262 122.720 121.223 0.392 0.000 2.397 76 L HA 0.422 4.762 4.340 0.000 0.000 0.271 76 L C 0.468 177.448 176.870 0.183 0.000 1.148 76 L CA 0.469 55.464 54.840 0.259 0.000 0.825 76 L CB 0.414 42.592 42.059 0.197 0.000 1.117 76 L HN 0.263 nan 8.230 nan 0.000 0.456 77 Q N 0.438 120.305 119.800 0.113 0.000 2.626 77 Q HA 0.205 4.545 4.340 0.000 0.000 0.300 77 Q C -0.246 175.786 176.000 0.053 0.000 0.988 77 Q CA -0.769 55.084 55.803 0.083 0.000 0.761 77 Q CB 1.892 30.678 28.738 0.080 0.000 1.494 77 Q HN 0.498 nan 8.270 nan 0.000 0.439 78 E N 0.603 120.818 120.200 0.026 0.000 2.385 78 E HA -0.121 4.229 4.350 0.000 0.000 0.201 78 E C -0.333 176.094 176.600 -0.289 0.000 1.250 78 E CA 0.757 57.098 56.400 -0.098 0.000 1.104 78 E CB 0.066 29.706 29.700 -0.100 0.000 1.174 78 E HN 0.415 nan 8.360 nan 0.000 0.461 79 H N -1.977 117.105 119.070 0.019 0.000 3.676 79 H HA 0.072 4.628 4.556 0.000 0.000 0.268 79 H C -0.316 175.017 175.328 0.008 0.000 1.127 79 H CA -0.207 55.846 56.048 0.009 0.000 1.162 79 H CB 0.348 30.113 29.762 0.005 0.000 1.967 79 H HN -0.090 nan 8.280 nan 0.000 0.850 80 S N 1.970 117.729 115.700 0.099 0.000 2.509 80 S HA 0.062 4.532 4.470 0.000 0.000 0.287 80 S C 0.685 175.314 174.600 0.048 0.000 1.248 80 S CA 0.038 58.285 58.200 0.077 0.000 1.089 80 S CB 1.127 64.375 63.200 0.080 0.000 0.900 80 S HN 0.187 nan 8.310 nan 0.000 0.496 81 V N 5.850 125.780 119.914 0.026 0.000 2.963 81 V HA 0.627 4.747 4.120 0.000 0.000 0.306 81 V C 0.099 176.223 176.094 0.049 0.000 1.077 81 V CA 0.409 62.688 62.300 -0.036 0.000 1.124 81 V CB 1.485 33.204 31.823 -0.173 0.000 0.987 81 V HN 0.655 nan 8.190 nan 0.000 0.487 82 V N 6.239 126.204 119.914 0.084 0.000 3.278 82 V HA 0.428 4.548 4.120 0.000 0.000 0.288 82 V C -1.750 174.535 176.094 0.318 0.000 1.514 82 V CA -0.872 61.583 62.300 0.257 0.000 1.051 82 V CB 2.190 34.089 31.823 0.126 0.000 1.163 82 V HN 0.948 nan 8.190 nan 0.000 0.458 83 L N 4.295 125.689 121.223 0.286 0.000 2.289 83 L HA 0.622 4.962 4.340 0.000 0.000 0.285 83 L C -0.586 176.362 176.870 0.129 0.000 1.049 83 L CA -0.186 54.770 54.840 0.192 0.000 0.804 83 L CB 1.375 43.423 42.059 -0.019 0.000 1.195 83 L HN 0.774 nan 8.230 nan 0.000 0.428 84 I N 5.112 125.780 120.570 0.164 0.000 2.428 84 I HA 0.332 4.502 4.170 0.000 0.000 0.296 84 I C 1.019 177.324 176.117 0.314 0.000 0.985 84 I CA 0.159 61.566 61.300 0.179 0.000 1.260 84 I CB 1.343 39.393 38.000 0.083 0.000 1.389 84 I HN 0.719 nan 8.210 nan 0.000 0.484 85 R N 4.109 124.807 120.500 0.330 0.000 2.342 85 R HA 0.322 4.662 4.340 0.000 0.000 0.204 85 R C 0.245 176.703 176.300 0.264 0.000 0.882 85 R CA 0.571 56.906 56.100 0.390 0.000 1.041 85 R CB 0.346 30.850 30.300 0.339 0.000 1.188 85 R HN 0.882 nan 8.270 nan 0.000 0.598 86 G N -0.101 108.878 108.800 0.298 0.000 3.277 86 G HA2 0.088 4.048 3.960 0.000 0.000 0.684 86 G HA3 0.088 4.048 3.960 0.000 0.000 0.684 86 G C -0.196 174.731 174.900 0.045 0.000 0.923 86 G CA -0.150 45.006 45.100 0.094 0.000 0.779 86 G HN 0.657 nan 8.290 nan 0.000 0.508 87 G N 2.607 111.376 108.800 -0.053 0.000 1.932 87 G HA2 0.655 4.615 3.960 0.000 0.000 0.260 87 G HA3 0.655 4.615 3.960 0.000 0.000 0.260 87 G C 0.009 174.833 174.900 -0.126 0.000 1.708 87 G CA 0.276 45.389 45.100 0.021 0.000 0.912 87 G HN 1.435 nan 8.290 nan 0.000 0.710 88 R N -0.076 120.343 120.500 -0.136 0.000 2.896 88 R HA 0.736 5.076 4.340 0.000 0.000 0.258 88 R C -0.780 175.430 176.300 -0.151 0.000 1.240 88 R CA -0.462 55.539 56.100 -0.165 0.000 1.109 88 R CB 0.513 30.736 30.300 -0.127 0.000 1.081 88 R HN 0.525 nan 8.270 nan 0.000 0.562 89 V N 0.863 120.692 119.914 -0.142 0.000 2.559 89 V HA 0.106 4.226 4.120 0.000 0.000 0.289 89 V C 0.656 176.688 176.094 -0.104 0.000 1.036 89 V CA -0.848 61.366 62.300 -0.143 0.000 0.887 89 V CB 1.598 33.264 31.823 -0.261 0.000 1.022 89 V HN 0.749 nan 8.190 nan 0.000 0.442 90 K N 1.468 121.827 120.400 -0.068 0.000 2.173 90 K HA -0.218 4.102 4.320 0.000 0.000 0.207 90 K C 1.361 177.926 176.600 -0.058 0.000 1.046 90 K CA 1.995 58.251 56.287 -0.051 0.000 0.929 90 K CB 0.131 32.611 32.500 -0.032 0.000 0.720 90 K HN 0.739 nan 8.250 nan 0.000 0.453 91 D N -0.285 120.067 120.400 -0.079 0.000 2.234 91 D HA 0.041 4.681 4.640 0.000 0.000 0.205 91 D C 0.115 176.369 176.300 -0.078 0.000 0.962 91 D CA 0.502 54.457 54.000 -0.075 0.000 0.855 91 D CB 0.333 41.078 40.800 -0.091 0.000 0.951 91 D HN 0.041 nan 8.370 nan 0.000 0.500 92 L N 0.712 121.874 121.223 -0.101 0.000 2.341 92 L HA 0.450 4.790 4.340 0.000 0.000 0.278 92 L C -2.362 174.471 176.870 -0.061 0.000 1.005 92 L CA -2.200 52.589 54.840 -0.085 0.000 0.818 92 L CB 1.997 43.985 42.059 -0.119 0.000 1.259 92 L HN -0.280 nan 8.230 nan 0.000 0.418 93 P HA 0.106 nan 4.420 nan 0.000 0.266 93 P C 0.311 177.601 177.300 -0.017 0.000 1.215 93 P CA 0.175 63.260 63.100 -0.024 0.000 0.763 93 P CB 0.711 32.402 31.700 -0.015 0.000 0.806 94 G N 2.819 111.610 108.800 -0.016 0.000 2.269 94 G HA2 -0.055 3.905 3.960 0.000 0.000 0.237 94 G HA3 -0.055 3.905 3.960 0.000 0.000 0.237 94 G C -0.269 174.637 174.900 0.011 0.000 0.761 94 G CA -0.176 44.925 45.100 0.001 0.000 1.141 94 G HN 0.468 nan 8.290 nan 0.000 0.319 95 V N 2.645 122.554 119.914 -0.008 0.000 2.722 95 V HA 0.332 4.452 4.120 0.000 0.000 0.260 95 V C 0.768 176.839 176.094 -0.038 0.000 0.941 95 V CA -0.744 61.560 62.300 0.006 0.000 0.888 95 V CB 1.098 32.893 31.823 -0.047 0.000 1.059 95 V HN 0.658 nan 8.190 nan 0.000 0.486 96 R N 1.667 122.167 120.500 0.000 0.000 2.480 96 R HA 0.390 4.730 4.340 0.000 0.000 0.277 96 R C -1.067 174.824 176.300 -0.683 0.000 1.008 96 R CA 0.198 56.097 56.100 -0.334 0.000 1.090 96 R CB 0.321 30.354 30.300 -0.446 0.000 1.234 96 R HN 0.635 nan 8.270 nan 0.000 0.549 97 Y N -1.671 118.585 120.300 -0.074 0.000 2.519 97 Y HA 0.279 4.829 4.550 0.000 0.000 0.336 97 Y C -0.359 175.497 175.900 -0.073 0.000 1.089 97 Y CA -1.121 56.958 58.100 -0.035 0.000 1.025 97 Y CB 1.055 39.522 38.460 0.013 0.000 1.318 97 Y HN -0.010 nan 8.280 nan 0.000 0.452 98 H N 1.494 120.696 119.070 0.220 0.000 2.467 98 H HA 0.484 5.040 4.556 0.000 0.000 0.331 98 H C -0.516 174.891 175.328 0.132 0.000 1.120 98 H CA -0.650 55.501 56.048 0.172 0.000 1.270 98 H CB 1.413 31.246 29.762 0.120 0.000 1.466 98 H HN 0.542 nan 8.280 nan 0.000 0.504 99 I N 2.200 122.894 120.570 0.208 0.000 3.004 99 I HA 0.024 4.194 4.170 0.000 0.000 0.287 99 I C -0.573 175.581 176.117 0.062 0.000 1.144 99 I CA 0.024 61.385 61.300 0.102 0.000 1.353 99 I CB 0.870 38.884 38.000 0.023 0.000 1.417 99 I HN 0.296 nan 8.210 nan 0.000 0.602 100 V N 6.833 126.755 119.914 0.014 0.000 2.357 100 V HA 0.429 4.549 4.120 0.000 0.000 0.284 100 V C -0.014 176.032 176.094 -0.080 0.000 1.018 100 V CA -0.975 61.291 62.300 -0.058 0.000 0.841 100 V CB 1.035 32.787 31.823 -0.118 0.000 0.991 100 V HN 0.503 nan 8.190 nan 0.000 0.437 101 R N 3.320 123.767 120.500 -0.088 0.000 2.442 101 R HA 0.427 4.767 4.340 0.000 0.000 0.291 101 R C 1.212 177.469 176.300 -0.072 0.000 1.069 101 R CA 0.612 56.678 56.100 -0.056 0.000 1.022 101 R CB 0.308 30.594 30.300 -0.023 0.000 0.976 101 R HN 1.154 nan 8.270 nan 0.000 0.443 102 G N 0.706 109.472 108.800 -0.058 0.000 2.148 102 G HA2 -0.218 3.742 3.960 0.000 0.000 0.203 102 G HA3 -0.218 3.742 3.960 0.000 0.000 0.203 102 G C -0.383 174.440 174.900 -0.128 0.000 0.993 102 G CA -0.153 44.903 45.100 -0.073 0.000 0.661 102 G HN 0.423 nan 8.290 nan 0.000 0.518 103 V N 0.347 120.163 119.914 -0.163 0.000 2.709 103 V HA 0.738 4.858 4.120 0.000 0.000 0.308 103 V C 0.836 176.804 176.094 -0.210 0.000 1.062 103 V CA -0.570 61.535 62.300 -0.325 0.000 0.901 103 V CB 1.135 32.643 31.823 -0.525 0.000 1.003 103 V HN 0.630 nan 8.190 nan 0.000 0.425 104 Y N 1.377 121.661 120.300 -0.026 0.000 2.896 104 Y HA -0.366 4.184 4.550 0.000 0.000 0.464 104 Y C 1.368 177.267 175.900 -0.002 0.000 1.198 104 Y CA 0.837 58.930 58.100 -0.012 0.000 2.486 104 Y CB -0.819 37.635 38.460 -0.010 0.000 1.234 104 Y HN 0.658 nan 8.280 nan 0.000 0.634 105 D N 0.883 121.415 120.400 0.218 0.000 2.392 105 D HA 0.195 4.835 4.640 0.000 0.000 0.228 105 D C 0.271 176.629 176.300 0.098 0.000 1.003 105 D CA 1.183 55.255 54.000 0.121 0.000 0.917 105 D CB -0.399 40.460 40.800 0.099 0.000 0.890 105 D HN 0.565 nan 8.370 nan 0.000 0.532 106 A N 0.632 123.508 122.820 0.093 0.000 2.294 106 A HA 0.630 4.950 4.320 0.000 0.000 0.316 106 A C 0.684 178.290 177.584 0.038 0.000 1.359 106 A CA -0.543 51.532 52.037 0.063 0.000 0.956 106 A CB 0.376 19.402 19.000 0.042 0.000 1.155 106 A HN 0.137 nan 8.150 nan 0.000 0.544 107 A N 2.475 125.324 122.820 0.048 0.000 2.325 107 A HA 0.612 4.932 4.320 0.000 0.000 0.260 107 A C 0.968 178.567 177.584 0.025 0.000 1.133 107 A CA 0.352 52.409 52.037 0.032 0.000 0.801 107 A CB -0.232 18.791 19.000 0.037 0.000 1.092 107 A HN 1.492 nan 8.150 nan 0.000 0.504 108 G N -2.019 106.793 108.800 0.020 0.000 2.502 108 G HA2 0.487 4.447 3.960 0.000 0.000 0.305 108 G HA3 0.487 4.447 3.960 0.000 0.000 0.305 108 G C -0.392 174.535 174.900 0.045 0.000 1.190 108 G CA -0.489 44.629 45.100 0.030 0.000 0.933 108 G HN 0.852 nan 8.290 nan 0.000 0.503 109 V N 1.049 121.002 119.914 0.066 0.000 2.485 109 V HA 0.079 4.199 4.120 0.000 0.000 0.287 109 V C 0.978 177.081 176.094 0.014 0.000 1.022 109 V CA -0.255 62.072 62.300 0.044 0.000 1.067 109 V CB 0.652 32.495 31.823 0.035 0.000 0.967 109 V HN 0.704 nan 8.190 nan 0.000 0.479 110 K N 4.535 124.938 120.400 0.006 0.000 2.412 110 K HA 0.029 4.349 4.320 0.000 0.000 0.284 110 K C 0.201 176.793 176.600 -0.014 0.000 1.046 110 K CA 0.114 56.399 56.287 -0.003 0.000 0.999 110 K CB 0.026 32.524 32.500 -0.003 0.000 0.941 110 K HN 0.834 nan 8.250 nan 0.000 0.474 111 D N 1.125 121.517 120.400 -0.013 0.000 3.077 111 D HA -0.187 4.453 4.640 0.000 0.000 0.212 111 D C -0.205 176.077 176.300 -0.029 0.000 1.125 111 D CA 0.875 54.864 54.000 -0.019 0.000 0.970 111 D CB -0.790 39.999 40.800 -0.019 0.000 1.110 111 D HN 0.718 nan 8.370 nan 0.000 0.419 112 R N 0.881 121.359 120.500 -0.036 0.000 2.442 112 R HA 0.133 4.473 4.340 0.000 0.000 0.291 112 R C 1.067 177.347 176.300 -0.034 0.000 1.069 112 R CA 0.105 56.170 56.100 -0.058 0.000 1.022 112 R CB 0.585 30.831 30.300 -0.091 0.000 0.976 112 R HN -0.232 nan 8.270 nan 0.000 0.443 113 K N 2.913 123.291 120.400 -0.036 0.000 2.350 113 K HA 0.126 4.446 4.320 0.000 0.000 0.196 113 K C -0.041 176.551 176.600 -0.013 0.000 1.084 113 K CA 0.801 57.076 56.287 -0.020 0.000 0.967 113 K CB 0.438 32.927 32.500 -0.018 0.000 0.950 113 K HN 0.478 nan 8.250 nan 0.000 0.512 114 K N 1.629 122.014 120.400 -0.024 0.000 2.211 114 K HA 0.206 4.526 4.320 0.000 0.000 0.275 114 K C -0.419 176.188 176.600 0.013 0.000 1.024 114 K CA -0.099 56.182 56.287 -0.010 0.000 0.887 114 K CB 1.146 33.635 32.500 -0.019 0.000 1.084 114 K HN -0.037 nan 8.250 nan 0.000 0.463 115 S N 1.720 117.446 115.700 0.043 0.000 3.711 115 S HA -0.146 4.324 4.470 0.000 0.000 0.374 115 S C 0.813 175.504 174.600 0.152 0.000 0.969 115 S CA 0.506 58.763 58.200 0.094 0.000 1.198 115 S CB -1.009 62.272 63.200 0.135 0.000 0.903 115 S HN 0.691 nan 8.310 nan 0.000 0.493 116 R N 0.833 121.388 120.500 0.092 0.000 2.235 116 R HA -0.014 4.326 4.340 0.000 0.000 0.213 116 R C 2.448 178.803 176.300 0.092 0.000 1.059 116 R CA 1.184 57.346 56.100 0.102 0.000 0.997 116 R CB -0.253 30.076 30.300 0.047 0.000 0.884 116 R HN 0.516 nan 8.270 nan 0.000 0.462 117 S N 1.395 117.128 115.700 0.055 0.000 2.399 117 S HA -0.121 4.349 4.470 0.000 0.000 0.231 117 S C 1.495 176.072 174.600 -0.038 0.000 1.022 117 S CA 1.218 59.422 58.200 0.006 0.000 0.983 117 S CB 0.125 63.325 63.200 -0.001 0.000 0.803 117 S HN 0.256 nan 8.310 nan 0.000 0.480 118 K N -0.797 119.578 120.400 -0.040 0.000 2.404 118 K HA 0.133 4.453 4.320 0.000 0.000 0.194 118 K C -0.106 176.140 176.600 -0.590 0.000 1.023 118 K CA 0.372 56.493 56.287 -0.277 0.000 1.094 118 K CB 0.175 32.505 32.500 -0.284 0.000 0.841 118 K HN 0.491 nan 8.250 nan 0.000 0.523 119 Y N -0.177 120.094 120.300 -0.048 0.000 2.738 119 Y HA 0.232 4.782 4.550 -0.000 0.000 0.249 119 Y C 0.663 176.534 175.900 -0.047 0.000 1.153 119 Y CA -0.716 57.354 58.100 -0.050 0.000 1.165 119 Y CB 1.143 39.580 38.460 -0.039 0.000 1.235 119 Y HN 0.066 nan 8.280 nan 0.000 0.559 120 G N 1.876 110.687 108.800 0.018 0.000 2.372 120 G HA2 -0.249 3.711 3.960 0.000 0.000 0.290 120 G HA3 -0.249 3.711 3.960 0.000 0.000 0.290 120 G C -0.158 174.752 174.900 0.017 0.000 0.965 120 G CA 0.962 46.056 45.100 -0.010 0.000 1.263 120 G HN 0.241 nan 8.290 nan 0.000 0.498 121 T N 0.777 115.349 114.554 0.029 0.000 2.879 121 T HA 0.486 4.836 4.350 0.000 0.000 0.290 121 T C 0.409 175.114 174.700 0.009 0.000 0.993 121 T CA -0.719 61.395 62.100 0.023 0.000 0.975 121 T CB 1.731 70.621 68.868 0.036 0.000 0.981 121 T HN 0.463 nan 8.240 nan 0.000 0.439 122 K N 1.797 122.198 120.400 0.001 0.000 2.230 122 K HA 0.282 4.602 4.320 0.000 0.000 0.253 122 K C 0.152 176.751 176.600 -0.001 0.000 1.008 122 K CA -0.403 55.882 56.287 -0.003 0.000 0.910 122 K CB 0.358 32.855 32.500 -0.006 0.000 0.994 122 K HN 0.321 nan 8.250 nan 0.000 0.495 123 K N 3.412 123.811 120.400 -0.002 0.000 2.383 123 K HA 0.142 4.462 4.320 0.000 0.000 0.286 123 K C -2.179 174.420 176.600 -0.002 0.000 1.051 123 K CA -1.373 54.913 56.287 -0.002 0.000 0.974 123 K CB 0.237 32.735 32.500 -0.002 0.000 0.968 123 K HN 0.350 nan 8.250 nan 0.000 0.475 124 P HA 0.024 nan 4.420 nan 0.000 0.268 124 P C -0.688 176.610 177.300 -0.003 0.000 1.204 124 P CA -0.336 62.762 63.100 -0.003 0.000 0.768 124 P CB 0.886 32.584 31.700 -0.004 0.000 0.842 125 K N 0.000 120.398 120.400 -0.003 0.000 2.780 125 K HA 0.000 4.320 4.320 0.000 0.000 0.191 125 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 125 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543