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 2z8v_1_C DATA FIRST_RESID 1 DATA SEQUENCE AWVDQTPRTA TKETGESLTI NcVLRDASLE LKDTGWYRTK LGSTNEQSIS DATA SEQUENCE IGGRYVETVN KGSKSFSLRI SDLRVEDSGT YKcQAFYSLP LRDYNYSLLF DATA SEQUENCE RGEKGAGTAL TVKAAA 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 0.000 177.728 177.584 0.240 0.000 1.274 1 A CA 0.000 52.100 52.037 0.105 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 2 W N 1.414 122.710 121.300 -0.006 0.000 2.799 2 W HA 0.768 5.428 4.660 -0.000 0.000 0.349 2 W C -1.457 175.053 176.519 -0.014 0.000 1.100 2 W CA -1.381 55.962 57.345 -0.002 0.000 1.174 2 W CB 0.912 30.367 29.460 -0.008 0.000 1.427 2 W HN 0.526 nan 8.180 nan 0.000 0.547 3 V N 2.367 122.333 119.914 0.087 0.000 2.394 3 V HA 0.086 4.206 4.120 -0.000 0.000 0.282 3 V C -0.678 175.377 176.094 -0.065 0.000 1.031 3 V CA -0.003 62.246 62.300 -0.086 0.000 0.881 3 V CB 1.135 32.936 31.823 -0.036 0.000 0.982 3 V HN 0.497 nan 8.190 nan 0.000 0.451 4 D N 4.542 124.781 120.400 -0.268 0.000 2.392 4 D HA 0.308 4.948 4.640 -0.000 0.000 0.228 4 D C -0.358 175.863 176.300 -0.132 0.000 1.074 4 D CA -0.163 53.730 54.000 -0.179 0.000 0.838 4 D CB 1.220 41.747 40.800 -0.455 0.000 1.067 4 D HN 0.586 nan 8.370 nan 0.000 0.511 5 Q N 2.447 122.228 119.800 -0.031 0.000 2.309 5 Q HA 0.679 5.019 4.340 -0.000 0.000 0.264 5 Q C -1.197 174.808 176.000 0.008 0.000 1.008 5 Q CA -0.649 55.132 55.803 -0.036 0.000 0.853 5 Q CB 1.458 30.190 28.738 -0.011 0.000 1.314 5 Q HN 0.600 nan 8.270 nan 0.000 0.448 6 T N 0.580 115.136 114.554 0.003 0.000 2.932 6 T HA 0.549 4.898 4.350 -0.000 0.000 0.318 6 T C -2.855 171.851 174.700 0.011 0.000 1.265 6 T CA -1.540 60.567 62.100 0.011 0.000 1.036 6 T CB 1.507 70.373 68.868 -0.003 0.000 1.209 6 T HN 0.407 nan 8.240 nan 0.000 0.484 7 P HA 0.274 nan 4.420 nan 0.000 0.272 7 P C 0.282 177.602 177.300 0.033 0.000 1.240 7 P CA -0.514 62.594 63.100 0.014 0.000 0.791 7 P CB 1.192 32.894 31.700 0.002 0.000 0.978 8 R N -0.143 120.378 120.500 0.035 0.000 2.127 8 R HA 0.080 4.420 4.340 -0.000 0.000 0.217 8 R C 0.877 177.207 176.300 0.049 0.000 1.074 8 R CA 1.048 57.176 56.100 0.046 0.000 0.991 8 R CB -0.436 29.888 30.300 0.040 0.000 0.895 8 R HN 0.629 nan 8.270 nan 0.000 0.450 9 T N -1.882 112.694 114.554 0.037 0.000 2.909 9 T HA 0.763 5.113 4.350 -0.000 0.000 0.299 9 T C -1.139 173.575 174.700 0.023 0.000 1.073 9 T CA -0.949 61.172 62.100 0.036 0.000 0.999 9 T CB 2.498 71.384 68.868 0.030 0.000 1.098 9 T HN 0.119 nan 8.240 nan 0.000 0.477 10 A N 2.065 124.898 122.820 0.023 0.000 2.437 10 A HA 0.730 5.050 4.320 -0.000 0.000 0.293 10 A C -0.339 177.250 177.584 0.009 0.000 1.038 10 A CA -0.959 51.082 52.037 0.006 0.000 0.708 10 A CB 1.379 20.370 19.000 -0.014 0.000 1.251 10 A HN 0.990 nan 8.150 nan 0.000 0.409 11 T N 2.633 117.189 114.554 0.004 0.000 2.842 11 T HA 0.585 4.935 4.350 -0.000 0.000 0.308 11 T C -0.494 174.205 174.700 -0.001 0.000 1.041 11 T CA -0.734 61.370 62.100 0.006 0.000 0.964 11 T CB 0.831 69.704 68.868 0.008 0.000 0.972 11 T HN 0.526 nan 8.240 nan 0.000 0.460 12 K N 2.231 122.630 120.400 -0.001 0.000 2.395 12 K HA 0.497 4.817 4.320 -0.000 0.000 0.247 12 K C -0.228 176.372 176.600 -0.001 0.000 0.973 12 K CA -0.913 55.370 56.287 -0.008 0.000 0.828 12 K CB 2.271 34.759 32.500 -0.020 0.000 1.272 12 K HN 0.487 nan 8.250 nan 0.000 0.439 13 E N 1.300 121.498 120.200 -0.003 0.000 2.283 13 E HA 0.142 4.491 4.350 -0.000 0.000 0.267 13 E C -0.208 176.392 176.600 0.001 0.000 1.045 13 E CA -0.399 56.001 56.400 0.001 0.000 0.884 13 E CB 0.847 30.547 29.700 0.000 0.000 1.106 13 E HN 0.611 nan 8.360 nan 0.000 0.408 14 T N -1.622 112.936 114.554 0.006 0.000 2.933 14 T HA 0.273 4.622 4.350 -0.000 0.000 0.306 14 T C 1.137 175.839 174.700 0.004 0.000 1.045 14 T CA 0.272 62.377 62.100 0.009 0.000 1.143 14 T CB 0.468 69.343 68.868 0.013 0.000 1.003 14 T HN 0.736 nan 8.240 nan 0.000 0.540 15 G N 1.996 110.798 108.800 0.003 0.000 2.194 15 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.236 15 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.236 15 G C -0.060 174.834 174.900 -0.009 0.000 0.987 15 G CA 0.177 45.276 45.100 -0.001 0.000 0.635 15 G HN 0.881 nan 8.290 nan 0.000 0.520 16 E N 0.082 120.274 120.200 -0.014 0.000 2.359 16 E HA 0.595 4.945 4.350 -0.000 0.000 0.255 16 E C -0.070 176.507 176.600 -0.038 0.000 1.191 16 E CA 0.045 56.431 56.400 -0.024 0.000 0.952 16 E CB 1.227 30.913 29.700 -0.023 0.000 1.152 16 E HN 0.147 nan 8.360 nan 0.000 0.496 17 S N 0.691 116.363 115.700 -0.048 0.000 2.537 17 S HA 0.522 4.992 4.470 -0.000 0.000 0.301 17 S C -1.322 173.224 174.600 -0.089 0.000 1.092 17 S CA -0.795 57.364 58.200 -0.068 0.000 1.048 17 S CB 0.671 63.836 63.200 -0.058 0.000 1.053 17 S HN 0.332 nan 8.310 nan 0.000 0.501 18 L N 3.955 125.099 121.223 -0.132 0.000 2.470 18 L HA 0.562 4.901 4.340 -0.000 0.000 0.268 18 L C -1.338 175.415 176.870 -0.196 0.000 0.964 18 L CA -0.186 54.559 54.840 -0.158 0.000 0.839 18 L CB 1.867 43.810 42.059 -0.194 0.000 1.276 18 L HN 0.727 nan 8.230 nan 0.000 0.403 19 T N 6.213 120.675 114.554 -0.154 0.000 2.792 19 T HA 0.592 4.942 4.350 -0.000 0.000 0.280 19 T C -0.083 174.541 174.700 -0.126 0.000 0.990 19 T CA -0.212 61.798 62.100 -0.150 0.000 0.960 19 T CB 1.409 70.218 68.868 -0.097 0.000 0.939 19 T HN 0.411 nan 8.240 nan 0.000 0.439 20 I N 3.805 124.292 120.570 -0.138 0.000 2.330 20 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 20 I C 0.216 176.373 176.117 0.065 0.000 1.001 20 I CA -0.735 60.555 61.300 -0.017 0.000 1.193 20 I CB 1.046 39.085 38.000 0.065 0.000 1.345 20 I HN 0.417 nan 8.210 nan 0.000 0.461 21 N N 5.560 124.273 118.700 0.022 0.000 2.426 21 N HA 0.371 5.110 4.740 -0.000 0.000 0.275 21 N C -1.342 174.092 175.510 -0.127 0.000 1.019 21 N CA -0.284 52.749 53.050 -0.028 0.000 0.941 21 N CB 1.791 40.247 38.487 -0.050 0.000 1.123 21 N HN 0.528 nan 8.380 nan 0.000 0.486 22 c N 2.654 121.054 118.600 -0.333 0.000 2.345 22 c HA 0.541 5.111 4.570 -0.000 0.000 0.323 22 c C 0.170 173.896 174.090 -0.607 0.000 1.276 22 c CA -0.714 55.246 56.329 -0.614 0.000 1.543 22 c CB 0.666 42.462 42.510 -1.190 0.000 2.211 22 c HN 0.343 nan 8.230 nan 0.000 0.493 23 V N 4.816 124.490 119.914 -0.400 0.000 2.444 23 V HA 0.337 4.456 4.120 -0.000 0.000 0.294 23 V C -0.066 175.832 176.094 -0.326 0.000 1.022 23 V CA -0.417 61.704 62.300 -0.299 0.000 0.850 23 V CB 1.775 33.450 31.823 -0.248 0.000 0.992 23 V HN 0.774 nan 8.190 nan 0.000 0.426 24 L N 6.785 127.885 121.223 -0.205 0.000 2.401 24 L HA 0.368 4.708 4.340 -0.000 0.000 0.283 24 L C 0.530 177.208 176.870 -0.319 0.000 1.151 24 L CA -0.168 54.545 54.840 -0.212 0.000 0.942 24 L CB -0.169 41.844 42.059 -0.076 0.000 1.283 24 L HN 0.652 nan 8.230 nan 0.000 0.442 25 R N 2.978 123.137 120.500 -0.568 0.000 2.490 25 R HA 0.153 4.492 4.340 -0.000 0.000 0.278 25 R C 0.009 176.086 176.300 -0.372 0.000 1.069 25 R CA -0.609 55.150 56.100 -0.570 0.000 1.080 25 R CB 0.595 30.323 30.300 -0.955 0.000 1.030 25 R HN 0.510 nan 8.270 nan 0.000 0.491 26 D N -0.602 119.705 120.400 -0.154 0.000 3.090 26 D HA -0.154 4.486 4.640 -0.000 0.000 0.215 26 D C -0.882 175.393 176.300 -0.041 0.000 1.140 26 D CA 1.449 55.440 54.000 -0.015 0.000 0.937 26 D CB -0.574 40.327 40.800 0.167 0.000 1.108 26 D HN 0.745 nan 8.370 nan 0.000 0.420 27 A N -0.016 122.732 122.820 -0.121 0.000 2.310 27 A HA 0.530 4.850 4.320 -0.000 0.000 0.300 27 A C 1.552 179.051 177.584 -0.141 0.000 1.269 27 A CA 0.301 52.229 52.037 -0.183 0.000 0.909 27 A CB 0.728 19.537 19.000 -0.318 0.000 1.144 27 A HN 0.111 nan 8.150 nan 0.000 0.540 28 S N 1.991 117.631 115.700 -0.100 0.000 2.365 28 S HA -0.101 4.368 4.470 -0.000 0.000 0.225 28 S C 0.871 175.426 174.600 -0.075 0.000 1.039 28 S CA 1.174 59.336 58.200 -0.064 0.000 1.033 28 S CB -0.460 62.721 63.200 -0.031 0.000 0.887 28 S HN 0.665 nan 8.310 nan 0.000 0.447 29 L N 0.762 121.913 121.223 -0.120 0.000 2.334 29 L HA 0.563 4.902 4.340 -0.000 0.000 0.270 29 L C 0.028 176.831 176.870 -0.111 0.000 1.018 29 L CA -0.909 53.899 54.840 -0.053 0.000 0.811 29 L CB 0.864 43.006 42.059 0.138 0.000 1.271 29 L HN -0.031 nan 8.230 nan 0.000 0.443 30 E N 0.854 121.051 120.200 -0.006 0.000 2.349 30 E HA 0.304 4.653 4.350 -0.000 0.000 0.262 30 E C -1.016 175.611 176.600 0.046 0.000 1.088 30 E CA -0.464 55.934 56.400 -0.003 0.000 0.899 30 E CB 1.239 30.951 29.700 0.021 0.000 1.044 30 E HN 0.297 nan 8.360 nan 0.000 0.420 31 L N 3.451 124.687 121.223 0.022 0.000 2.260 31 L HA 0.312 4.652 4.340 -0.000 0.000 0.289 31 L C 0.362 177.272 176.870 0.067 0.000 1.057 31 L CA 0.217 55.089 54.840 0.053 0.000 0.811 31 L CB 0.927 42.984 42.059 -0.003 0.000 1.184 31 L HN 0.461 nan 8.230 nan 0.000 0.429 32 K N 2.317 122.785 120.400 0.113 0.000 2.287 32 K HA 0.293 4.613 4.320 -0.000 0.000 0.199 32 K C -0.113 176.525 176.600 0.064 0.000 1.061 32 K CA 0.628 56.966 56.287 0.084 0.000 0.976 32 K CB 0.330 32.890 32.500 0.099 0.000 0.898 32 K HN 0.690 nan 8.250 nan 0.000 0.492 33 D N -1.151 119.309 120.400 0.100 0.000 2.579 33 D HA 0.377 5.017 4.640 -0.000 0.000 0.257 33 D C -1.380 174.995 176.300 0.124 0.000 1.176 33 D CA -0.217 53.841 54.000 0.096 0.000 0.914 33 D CB 2.194 43.037 40.800 0.071 0.000 1.431 33 D HN 0.173 nan 8.370 nan 0.000 0.454 34 T N -1.992 112.628 114.554 0.111 0.000 2.900 34 T HA 0.809 5.159 4.350 -0.000 0.000 0.303 34 T C -0.097 174.746 174.700 0.239 0.000 1.142 34 T CA -0.929 61.113 62.100 -0.097 0.000 1.007 34 T CB 1.769 70.309 68.868 -0.548 0.000 1.156 34 T HN 0.362 nan 8.240 nan 0.000 0.490 35 G N -0.149 108.785 108.800 0.223 0.000 2.574 35 G HA2 0.667 4.627 3.960 -0.000 0.000 0.299 35 G HA3 0.667 4.627 3.960 -0.000 0.000 0.299 35 G C -2.237 172.587 174.900 -0.126 0.000 1.298 35 G CA -1.055 44.198 45.100 0.254 0.000 0.952 35 G HN 0.685 nan 8.290 nan 0.000 0.477 36 W N -0.242 120.898 121.300 -0.266 0.000 2.998 36 W HA 0.665 5.325 4.660 -0.000 0.000 0.335 36 W C -1.347 174.819 176.519 -0.589 0.000 1.110 36 W CA -0.627 56.619 57.345 -0.165 0.000 1.230 36 W CB 2.047 31.536 29.460 0.048 0.000 1.405 36 W HN 0.471 nan 8.180 nan 0.000 0.493 37 Y N 1.082 121.602 120.300 0.366 0.000 2.576 37 Y HA 0.680 5.230 4.550 -0.000 0.000 0.346 37 Y C -0.164 175.808 175.900 0.120 0.000 1.018 37 Y CA -1.667 56.556 58.100 0.205 0.000 1.050 37 Y CB 2.420 40.954 38.460 0.123 0.000 1.280 37 Y HN 0.322 nan 8.280 nan 0.000 0.474 38 R N 0.187 120.766 120.500 0.131 0.000 2.575 38 R HA 0.618 4.958 4.340 -0.000 0.000 0.293 38 R C -1.759 174.507 176.300 -0.056 0.000 0.983 38 R CA -0.487 55.528 56.100 -0.141 0.000 0.887 38 R CB 1.499 31.585 30.300 -0.355 0.000 1.184 38 R HN 0.740 nan 8.270 nan 0.000 0.445 39 T N 4.677 119.182 114.554 -0.081 0.000 2.853 39 T HA 0.262 4.612 4.350 -0.000 0.000 0.317 39 T C -0.527 174.134 174.700 -0.065 0.000 1.059 39 T CA -0.682 61.394 62.100 -0.040 0.000 0.954 39 T CB 0.597 69.460 68.868 -0.009 0.000 0.994 39 T HN 0.410 nan 8.240 nan 0.000 0.479 40 K N 2.357 122.725 120.400 -0.053 0.000 2.401 40 K HA 0.207 4.527 4.320 -0.000 0.000 0.278 40 K C 0.249 176.845 176.600 -0.007 0.000 1.018 40 K CA -0.667 55.602 56.287 -0.029 0.000 0.981 40 K CB 0.714 33.208 32.500 -0.010 0.000 0.933 40 K HN 0.377 nan 8.250 nan 0.000 0.477 41 L N 1.747 122.973 121.223 0.004 0.000 2.467 41 L HA 0.099 4.439 4.340 -0.000 0.000 0.270 41 L C 1.231 178.107 176.870 0.010 0.000 1.205 41 L CA 1.860 56.706 54.840 0.010 0.000 0.828 41 L CB 0.494 42.563 42.059 0.017 0.000 1.101 41 L HN 0.957 nan 8.230 nan 0.000 0.479 42 G N 1.877 110.683 108.800 0.009 0.000 2.527 42 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 42 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 42 G C 0.484 175.388 174.900 0.007 0.000 1.177 42 G CA 0.177 45.282 45.100 0.009 0.000 0.695 42 G HN 0.846 nan 8.290 nan 0.000 0.517 43 S N 1.164 116.867 115.700 0.006 0.000 2.562 43 S HA 0.589 5.058 4.470 -0.000 0.000 0.275 43 S C 0.314 174.916 174.600 0.004 0.000 1.281 43 S CA 0.607 58.810 58.200 0.005 0.000 1.045 43 S CB 1.199 64.402 63.200 0.005 0.000 0.962 43 S HN 0.560 nan 8.310 nan 0.000 0.503 44 T N 4.545 119.101 114.554 0.004 0.000 3.368 44 T HA 0.355 4.705 4.350 -0.000 0.000 0.321 44 T C -0.410 174.291 174.700 0.002 0.000 1.830 44 T CA -0.560 61.542 62.100 0.002 0.000 1.494 44 T CB -0.730 68.138 68.868 0.001 0.000 1.045 44 T HN 0.576 nan 8.240 nan 0.000 0.729 45 N N 1.430 120.132 118.700 0.005 0.000 2.521 45 N HA 0.097 4.837 4.740 -0.000 0.000 0.269 45 N C -1.841 173.681 175.510 0.020 0.000 1.079 45 N CA -0.291 52.764 53.050 0.009 0.000 0.980 45 N CB 2.201 40.694 38.487 0.011 0.000 1.667 45 N HN 0.284 nan 8.380 nan 0.000 0.498 46 E N 1.837 122.054 120.200 0.029 0.000 2.156 46 E HA 0.169 4.518 4.350 -0.000 0.000 0.279 46 E C -0.705 175.970 176.600 0.124 0.000 0.965 46 E CA -0.567 55.877 56.400 0.072 0.000 0.789 46 E CB 1.110 30.831 29.700 0.035 0.000 1.098 46 E HN 0.427 nan 8.360 nan 0.000 0.397 47 Q N 1.960 121.858 119.800 0.164 0.000 2.394 47 Q HA 0.398 4.738 4.340 -0.000 0.000 0.273 47 Q C -0.951 175.190 176.000 0.235 0.000 1.089 47 Q CA -0.866 55.050 55.803 0.188 0.000 0.812 47 Q CB 1.661 30.459 28.738 0.100 0.000 1.353 47 Q HN 0.287 nan 8.270 nan 0.000 0.438 48 S N 2.519 118.346 115.700 0.212 0.000 2.537 48 S HA 0.172 4.642 4.470 -0.000 0.000 0.286 48 S C 0.634 175.247 174.600 0.022 0.000 1.299 48 S CA -0.464 57.746 58.200 0.017 0.000 1.067 48 S CB 0.025 63.237 63.200 0.020 0.000 0.864 48 S HN 0.462 nan 8.310 nan 0.000 0.494 49 I N 2.590 123.171 120.570 0.017 0.000 2.692 49 I HA 0.075 4.244 4.170 -0.000 0.000 0.284 49 I C 0.944 177.106 176.117 0.075 0.000 1.159 49 I CA 0.172 61.551 61.300 0.131 0.000 1.423 49 I CB 0.657 38.825 38.000 0.280 0.000 1.380 49 I HN 0.453 nan 8.210 nan 0.000 0.580 50 S N 6.548 122.271 115.700 0.038 0.000 2.466 50 S HA 0.397 4.867 4.470 -0.000 0.000 0.313 50 S C 0.067 174.661 174.600 -0.009 0.000 1.078 50 S CA -0.677 57.519 58.200 -0.007 0.000 1.115 50 S CB -0.223 62.945 63.200 -0.054 0.000 1.006 50 S HN 0.253 nan 8.310 nan 0.000 0.487 51 I N 4.025 124.622 120.570 0.046 0.000 2.668 51 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 51 I C 1.144 177.271 176.117 0.018 0.000 1.168 51 I CA 0.771 62.107 61.300 0.060 0.000 1.424 51 I CB -0.712 37.323 38.000 0.058 0.000 1.377 51 I HN 0.774 nan 8.210 nan 0.000 0.560 52 G N 3.093 111.907 108.800 0.022 0.000 2.333 52 G HA2 0.483 4.443 3.960 -0.000 0.000 0.330 52 G HA3 0.483 4.443 3.960 -0.000 0.000 0.330 52 G C -0.160 174.722 174.900 -0.031 0.000 1.465 52 G CA 0.078 45.173 45.100 -0.009 0.000 0.996 52 G HN 1.218 nan 8.290 nan 0.000 0.655 53 G N 0.446 109.233 108.800 -0.022 0.000 2.536 53 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.280 53 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.280 53 G C 1.128 176.047 174.900 0.032 0.000 1.152 53 G CA 1.179 46.267 45.100 -0.020 0.000 0.970 53 G HN 1.500 nan 8.290 nan 0.000 0.549 54 R N -0.177 120.369 120.500 0.076 0.000 2.323 54 R HA 0.166 4.506 4.340 -0.000 0.000 0.198 54 R C -0.024 176.435 176.300 0.265 0.000 0.988 54 R CA 0.534 56.726 56.100 0.153 0.000 1.041 54 R CB 0.082 30.491 30.300 0.182 0.000 0.926 54 R HN 0.344 nan 8.270 nan 0.000 0.476 55 Y N 0.552 120.807 120.300 -0.075 0.000 2.717 55 Y HA 0.255 4.805 4.550 -0.000 0.000 0.329 55 Y C -0.233 175.595 175.900 -0.120 0.000 1.017 55 Y CA -1.549 56.481 58.100 -0.117 0.000 1.275 55 Y CB 1.073 39.472 38.460 -0.102 0.000 1.109 55 Y HN -0.307 nan 8.280 nan 0.000 0.511 56 V N 3.544 123.440 119.914 -0.029 0.000 2.347 56 V HA 0.266 4.386 4.120 -0.000 0.000 0.280 56 V C 0.028 176.065 176.094 -0.094 0.000 1.021 56 V CA -1.033 61.242 62.300 -0.042 0.000 0.847 56 V CB 1.553 33.357 31.823 -0.031 0.000 0.990 56 V HN 0.571 nan 8.190 nan 0.000 0.444 57 E N 3.001 123.167 120.200 -0.058 0.000 2.216 57 E HA 0.482 4.832 4.350 -0.000 0.000 0.279 57 E C -0.771 175.860 176.600 0.052 0.000 0.997 57 E CA -0.395 55.988 56.400 -0.029 0.000 0.817 57 E CB 1.333 31.052 29.700 0.032 0.000 1.096 57 E HN 0.695 nan 8.360 nan 0.000 0.393 58 T N 2.410 117.020 114.554 0.093 0.000 2.823 58 T HA 0.459 4.809 4.350 -0.000 0.000 0.279 58 T C -0.709 174.115 174.700 0.207 0.000 0.998 58 T CA -0.671 61.498 62.100 0.115 0.000 0.994 58 T CB 1.468 70.382 68.868 0.077 0.000 0.960 58 T HN 0.202 nan 8.240 nan 0.000 0.448 59 V N 3.260 123.273 119.914 0.165 0.000 2.524 59 V HA 0.453 4.572 4.120 -0.000 0.000 0.297 59 V C -0.321 175.849 176.094 0.126 0.000 1.035 59 V CA -0.945 61.465 62.300 0.183 0.000 0.867 59 V CB 1.643 33.534 31.823 0.113 0.000 1.004 59 V HN 0.947 nan 8.190 nan 0.000 0.426 60 N N 3.712 122.495 118.700 0.139 0.000 2.564 60 N HA 0.333 5.072 4.740 -0.000 0.000 0.248 60 N C 0.672 176.229 175.510 0.079 0.000 0.986 60 N CA -0.516 52.587 53.050 0.088 0.000 0.921 60 N CB 1.312 39.842 38.487 0.071 0.000 1.136 60 N HN 0.581 nan 8.380 nan 0.000 0.509 61 K N 1.924 122.357 120.400 0.054 0.000 2.103 61 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 61 K C 1.918 178.534 176.600 0.028 0.000 1.052 61 K CA 1.143 57.453 56.287 0.038 0.000 0.945 61 K CB 0.045 32.563 32.500 0.030 0.000 0.722 61 K HN 0.607 nan 8.250 nan 0.000 0.443 62 G N 1.075 109.890 108.800 0.025 0.000 2.446 62 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 62 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 62 G C 1.426 176.331 174.900 0.009 0.000 1.168 62 G CA 1.362 46.471 45.100 0.015 0.000 0.771 62 G HN 0.431 nan 8.290 nan 0.000 0.551 63 S N -0.805 114.905 115.700 0.016 0.000 2.605 63 S HA 0.255 4.725 4.470 -0.000 0.000 0.217 63 S C 0.839 175.444 174.600 0.007 0.000 0.958 63 S CA 0.491 58.695 58.200 0.006 0.000 0.919 63 S CB -0.029 63.174 63.200 0.006 0.000 0.780 63 S HN 0.416 nan 8.310 nan 0.000 0.507 64 K N 1.187 121.603 120.400 0.027 0.000 3.148 64 K HA -0.158 4.162 4.320 -0.000 0.000 0.267 64 K C -0.364 176.302 176.600 0.109 0.000 0.996 64 K CA 0.777 57.089 56.287 0.041 0.000 0.737 64 K CB -2.122 30.359 32.500 -0.031 0.000 1.308 64 K HN 0.809 nan 8.250 nan 0.000 0.470 65 S N -0.096 115.719 115.700 0.193 0.000 2.570 65 S HA 0.866 5.336 4.470 -0.000 0.000 0.270 65 S C -0.877 173.942 174.600 0.365 0.000 1.149 65 S CA -0.998 57.310 58.200 0.179 0.000 0.837 65 S CB 2.003 65.213 63.200 0.016 0.000 1.124 65 S HN 0.547 nan 8.310 nan 0.000 0.465 66 F N -1.390 118.596 119.950 0.061 0.000 2.725 66 F HA 0.857 5.384 4.527 -0.001 0.000 0.309 66 F C -0.867 175.092 175.800 0.264 0.000 1.132 66 F CA -0.411 57.679 58.000 0.150 0.000 0.957 66 F CB 0.973 40.081 39.000 0.180 0.000 1.286 66 F HN 1.063 nan 8.300 nan 0.000 0.440 67 S N 1.824 117.771 115.700 0.411 0.000 2.579 67 S HA 0.870 5.340 4.470 -0.000 0.000 0.272 67 S C -2.237 172.388 174.600 0.043 0.000 1.141 67 S CA -0.761 57.582 58.200 0.239 0.000 0.843 67 S CB 2.086 65.325 63.200 0.066 0.000 1.122 67 S HN 1.420 nan 8.310 nan 0.000 0.468 68 L N 1.534 122.562 121.223 -0.326 0.000 2.376 68 L HA 0.672 5.012 4.340 -0.000 0.000 0.275 68 L C -0.487 176.115 176.870 -0.447 0.000 0.987 68 L CA -0.448 54.005 54.840 -0.646 0.000 0.828 68 L CB 1.746 42.912 42.059 -1.488 0.000 1.249 68 L HN 0.928 nan 8.230 nan 0.000 0.409 69 R N 5.839 126.143 120.500 -0.326 0.000 2.288 69 R HA 0.566 4.905 4.340 -0.000 0.000 0.326 69 R C -1.305 174.828 176.300 -0.279 0.000 0.959 69 R CA -0.485 55.463 56.100 -0.254 0.000 0.834 69 R CB 0.750 30.962 30.300 -0.148 0.000 1.157 69 R HN 0.761 nan 8.270 nan 0.000 0.470 70 I N 4.881 125.249 120.570 -0.337 0.000 2.361 70 I HA 0.117 4.287 4.170 -0.000 0.000 0.282 70 I C 0.232 176.245 176.117 -0.174 0.000 1.075 70 I CA -0.337 60.750 61.300 -0.355 0.000 1.205 70 I CB 1.233 38.868 38.000 -0.609 0.000 1.406 70 I HN 0.634 nan 8.210 nan 0.000 0.481 71 S N 2.839 118.489 115.700 -0.084 0.000 2.645 71 S HA 0.203 4.672 4.470 -0.000 0.000 0.266 71 S C 0.424 175.017 174.600 -0.011 0.000 1.258 71 S CA -0.630 57.543 58.200 -0.046 0.000 0.990 71 S CB 0.998 64.180 63.200 -0.029 0.000 0.967 71 S HN 0.758 nan 8.310 nan 0.000 0.556 72 D N -0.402 119.992 120.400 -0.010 0.000 2.697 72 D HA -0.176 4.464 4.640 -0.000 0.000 0.235 72 D C -0.545 175.765 176.300 0.016 0.000 1.167 72 D CA 0.316 54.319 54.000 0.004 0.000 0.656 72 D CB -1.719 39.088 40.800 0.011 0.000 1.025 72 D HN 0.612 nan 8.370 nan 0.000 0.419 73 L N 0.666 121.891 121.223 0.004 0.000 2.543 73 L HA 0.068 4.408 4.340 -0.000 0.000 0.285 73 L C 1.559 178.449 176.870 0.033 0.000 1.236 73 L CA 0.425 55.273 54.840 0.013 0.000 0.871 73 L CB 0.294 42.347 42.059 -0.010 0.000 1.121 73 L HN 0.122 nan 8.230 nan 0.000 0.501 74 R N 1.586 122.121 120.500 0.058 0.000 2.828 74 R HA 0.273 4.613 4.340 -0.000 0.000 0.264 74 R C 0.838 177.176 176.300 0.062 0.000 1.022 74 R CA -0.532 55.603 56.100 0.058 0.000 1.021 74 R CB 1.275 31.616 30.300 0.067 0.000 1.163 74 R HN 0.524 nan 8.270 nan 0.000 0.494 75 V N -1.089 118.856 119.914 0.051 0.000 2.548 75 V HA -0.055 4.064 4.120 -0.000 0.000 0.249 75 V C 1.054 177.187 176.094 0.065 0.000 1.055 75 V CA 1.197 63.528 62.300 0.051 0.000 1.065 75 V CB -0.411 31.435 31.823 0.037 0.000 0.681 75 V HN 0.582 nan 8.190 nan 0.000 0.462 76 E N 0.691 120.930 120.200 0.066 0.000 2.382 76 E HA -0.017 4.333 4.350 -0.000 0.000 0.190 76 E C 0.608 177.278 176.600 0.117 0.000 1.125 76 E CA 0.398 56.842 56.400 0.073 0.000 0.929 76 E CB -0.205 29.527 29.700 0.053 0.000 1.053 76 E HN 0.639 nan 8.360 nan 0.000 0.475 77 D N 0.540 121.027 120.400 0.146 0.000 2.350 77 D HA 0.031 4.670 4.640 -0.000 0.000 0.213 77 D C 0.103 176.567 176.300 0.274 0.000 1.031 77 D CA 0.198 54.341 54.000 0.238 0.000 0.861 77 D CB 0.370 41.290 40.800 0.200 0.000 0.926 77 D HN -0.074 nan 8.370 nan 0.000 0.520 78 S N 0.047 115.848 115.700 0.168 0.000 2.562 78 S HA 0.516 4.985 4.470 -0.000 0.000 0.281 78 S C 0.659 175.326 174.600 0.111 0.000 1.333 78 S CA 0.100 58.390 58.200 0.149 0.000 1.052 78 S CB 1.397 64.651 63.200 0.089 0.000 0.884 78 S HN 0.386 nan 8.310 nan 0.000 0.506 79 G N 1.348 110.215 108.800 0.111 0.000 2.353 79 G HA2 0.229 4.189 3.960 -0.000 0.000 0.308 79 G HA3 0.229 4.189 3.960 -0.000 0.000 0.308 79 G C -1.073 173.836 174.900 0.015 0.000 1.418 79 G CA -1.055 44.042 45.100 -0.005 0.000 0.966 79 G HN 0.578 nan 8.290 nan 0.000 0.638 80 T N 1.308 115.848 114.554 -0.025 0.000 2.761 80 T HA 0.520 4.870 4.350 -0.000 0.000 0.296 80 T C -0.606 174.077 174.700 -0.028 0.000 0.934 80 T CA 0.517 62.647 62.100 0.050 0.000 1.091 80 T CB 0.212 69.111 68.868 0.052 0.000 0.896 80 T HN 0.337 nan 8.240 nan 0.000 0.515 81 Y N 2.265 122.645 120.300 0.133 0.000 2.361 81 Y HA 0.507 5.057 4.550 -0.000 0.000 0.332 81 Y C 0.848 176.885 175.900 0.228 0.000 1.101 81 Y CA -0.723 57.501 58.100 0.207 0.000 1.137 81 Y CB 1.365 39.950 38.460 0.209 0.000 1.207 81 Y HN 0.324 nan 8.280 nan 0.000 0.463 82 K N 2.926 123.573 120.400 0.412 0.000 2.565 82 K HA 0.392 4.712 4.320 -0.000 0.000 0.249 82 K C -1.195 175.516 176.600 0.186 0.000 0.958 82 K CA -0.668 55.771 56.287 0.253 0.000 0.806 82 K CB 1.503 34.110 32.500 0.178 0.000 1.194 82 K HN 0.847 nan 8.250 nan 0.000 0.434 83 c N 0.921 119.372 118.600 -0.248 0.000 2.520 83 c HA 0.588 5.158 4.570 -0.000 0.000 0.376 83 c C 0.057 174.015 174.090 -0.220 0.000 1.268 83 c CA -0.442 55.433 56.329 -0.756 0.000 2.414 83 c CB 0.460 42.087 42.510 -1.472 0.000 2.521 83 c HN 0.928 nan 8.230 nan 0.000 0.618 84 Q N 0.729 120.441 119.800 -0.148 0.000 2.379 84 Q HA 0.630 4.970 4.340 -0.000 0.000 0.278 84 Q C -1.122 174.693 176.000 -0.308 0.000 1.068 84 Q CA -0.445 55.251 55.803 -0.178 0.000 0.816 84 Q CB 2.134 30.726 28.738 -0.243 0.000 1.387 84 Q HN 1.183 nan 8.270 nan 0.000 0.413 85 A N 2.621 125.267 122.820 -0.290 0.000 2.312 85 A HA 0.782 5.102 4.320 -0.000 0.000 0.326 85 A C -1.455 175.872 177.584 -0.429 0.000 1.172 85 A CA -0.343 51.547 52.037 -0.246 0.000 0.821 85 A CB 0.368 19.409 19.000 0.067 0.000 1.166 85 A HN 0.570 nan 8.150 nan 0.000 0.493 86 F N 1.464 121.457 119.950 0.072 0.000 2.493 86 F HA 0.554 5.080 4.527 -0.000 0.000 0.329 86 F C -0.143 175.755 175.800 0.164 0.000 1.126 86 F CA -0.356 57.670 58.000 0.042 0.000 0.937 86 F CB 1.477 40.465 39.000 -0.020 0.000 1.146 86 F HN 0.642 nan 8.300 nan 0.000 0.442 87 Y N -1.038 119.386 120.300 0.206 0.000 2.621 87 Y HA 0.718 5.268 4.550 -0.001 0.000 0.334 87 Y C 0.021 176.003 175.900 0.138 0.000 1.074 87 Y CA -1.712 56.472 58.100 0.139 0.000 1.149 87 Y CB 0.784 39.299 38.460 0.092 0.000 1.302 87 Y HN 0.353 nan 8.280 nan 0.000 0.501 88 S N 1.347 117.201 115.700 0.256 0.000 2.548 88 S HA 0.334 4.803 4.470 -0.000 0.000 0.277 88 S C -0.930 173.737 174.600 0.111 0.000 1.315 88 S CA -0.484 57.798 58.200 0.137 0.000 1.050 88 S CB 0.365 63.624 63.200 0.098 0.000 0.918 88 S HN 0.520 nan 8.310 nan 0.000 0.497 89 L N 7.620 128.870 121.223 0.044 0.000 2.417 89 L HA 0.463 4.803 4.340 -0.000 0.000 0.259 89 L C -2.436 174.400 176.870 -0.056 0.000 1.023 89 L CA -1.992 52.839 54.840 -0.015 0.000 0.901 89 L CB 1.220 43.261 42.059 -0.031 0.000 1.227 89 L HN 0.339 nan 8.230 nan 0.000 0.454 90 P HA 0.033 nan 4.420 nan 0.000 0.266 90 P C -0.641 176.606 177.300 -0.088 0.000 1.195 90 P CA 0.131 63.193 63.100 -0.062 0.000 0.768 90 P CB 0.658 32.346 31.700 -0.021 0.000 0.838 91 L N 2.942 124.090 121.223 -0.125 0.000 2.331 91 L HA 0.323 4.662 4.340 -0.000 0.000 0.278 91 L C 1.497 178.366 176.870 -0.003 0.000 1.106 91 L CA -0.610 54.177 54.840 -0.087 0.000 0.824 91 L CB 0.351 42.329 42.059 -0.135 0.000 1.142 91 L HN 0.416 nan 8.230 nan 0.000 0.443 92 R N 2.988 123.490 120.500 0.005 0.000 2.623 92 R HA -0.003 4.337 4.340 -0.000 0.000 0.271 92 R C -0.347 175.991 176.300 0.064 0.000 1.043 92 R CA 0.433 56.549 56.100 0.027 0.000 1.083 92 R CB 0.511 30.819 30.300 0.014 0.000 0.974 92 R HN 0.847 nan 8.270 nan 0.000 0.436 93 D N 0.182 120.623 120.400 0.069 0.000 2.265 93 D HA -0.232 4.407 4.640 -0.000 0.000 0.223 93 D C -0.942 175.416 176.300 0.096 0.000 1.223 93 D CA 1.729 55.776 54.000 0.079 0.000 1.655 93 D CB -1.091 39.775 40.800 0.110 0.000 1.402 93 D HN 0.509 nan 8.370 nan 0.000 0.631 94 Y N 1.125 121.454 120.300 0.048 0.000 2.509 94 Y HA 0.493 5.043 4.550 -0.000 0.000 0.341 94 Y C 0.475 176.445 175.900 0.116 0.000 1.038 94 Y CA -0.844 57.322 58.100 0.110 0.000 1.089 94 Y CB 1.090 39.660 38.460 0.183 0.000 1.241 94 Y HN -0.177 nan 8.280 nan 0.000 0.468 95 N N 3.127 122.100 118.700 0.455 0.000 2.346 95 N HA 0.042 4.781 4.740 -0.000 0.000 0.225 95 N C -1.373 174.357 175.510 0.367 0.000 1.144 95 N CA 0.241 53.467 53.050 0.294 0.000 0.837 95 N CB -0.224 38.367 38.487 0.173 0.000 1.069 95 N HN 0.598 nan 8.380 nan 0.000 0.487 96 Y N -2.739 117.663 120.300 0.170 0.000 2.571 96 Y HA 0.620 5.169 4.550 -0.000 0.000 0.341 96 Y C -0.903 175.016 175.900 0.030 0.000 1.076 96 Y CA -1.172 56.972 58.100 0.075 0.000 1.029 96 Y CB 0.896 39.382 38.460 0.042 0.000 1.308 96 Y HN -0.265 nan 8.280 nan 0.000 0.461 97 S N 2.746 118.396 115.700 -0.083 0.000 2.608 97 S HA 0.642 5.112 4.470 -0.000 0.000 0.291 97 S C -0.565 173.931 174.600 -0.172 0.000 1.146 97 S CA -0.826 57.285 58.200 -0.150 0.000 1.043 97 S CB 0.868 64.059 63.200 -0.014 0.000 1.037 97 S HN 0.606 nan 8.310 nan 0.000 0.520 98 L N 2.172 123.303 121.223 -0.153 0.000 2.387 98 L HA 0.530 4.870 4.340 -0.000 0.000 0.266 98 L C -0.330 176.550 176.870 0.017 0.000 1.059 98 L CA -0.762 54.039 54.840 -0.066 0.000 0.801 98 L CB 0.467 42.490 42.059 -0.060 0.000 1.223 98 L HN 0.352 nan 8.230 nan 0.000 0.456 99 L N 1.331 122.572 121.223 0.030 0.000 2.292 99 L HA 0.376 4.716 4.340 -0.000 0.000 0.284 99 L C -1.049 175.871 176.870 0.084 0.000 1.065 99 L CA -0.180 54.693 54.840 0.055 0.000 0.806 99 L CB 1.386 43.447 42.059 0.005 0.000 1.175 99 L HN 0.393 nan 8.230 nan 0.000 0.431 100 F N 3.991 123.877 119.950 -0.108 0.000 2.477 100 F HA 0.387 4.914 4.527 -0.001 0.000 0.335 100 F C 0.326 175.940 175.800 -0.310 0.000 1.130 100 F CA -0.760 57.102 58.000 -0.230 0.000 0.948 100 F CB 1.193 39.988 39.000 -0.343 0.000 1.154 100 F HN 0.355 nan 8.300 nan 0.000 0.439 101 R N 4.070 124.199 120.500 -0.617 0.000 2.404 101 R HA 0.295 4.635 4.340 -0.000 0.000 0.315 101 R C 0.537 176.578 176.300 -0.431 0.000 1.032 101 R CA 0.328 56.210 56.100 -0.363 0.000 0.992 101 R CB 0.099 30.228 30.300 -0.286 0.000 0.959 101 R HN 0.931 nan 8.270 nan 0.000 0.428 102 G N 2.899 111.491 108.800 -0.346 0.000 2.494 102 G HA2 0.118 4.078 3.960 -0.000 0.000 0.270 102 G HA3 0.118 4.078 3.960 -0.000 0.000 0.270 102 G C -0.818 174.063 174.900 -0.032 0.000 1.423 102 G CA -0.528 44.580 45.100 0.014 0.000 1.055 102 G HN 0.585 nan 8.290 nan 0.000 0.536 103 E N -0.614 119.637 120.200 0.085 0.000 2.319 103 E HA 0.502 4.851 4.350 -0.000 0.000 0.268 103 E C -0.090 176.496 176.600 -0.023 0.000 1.050 103 E CA -0.555 55.872 56.400 0.044 0.000 0.878 103 E CB 1.475 31.247 29.700 0.121 0.000 1.066 103 E HN 0.445 nan 8.360 nan 0.000 0.406 104 K N 0.228 120.610 120.400 -0.029 0.000 2.123 104 K HA 0.602 4.922 4.320 -0.000 0.000 0.248 104 K C 0.342 176.939 176.600 -0.005 0.000 0.969 104 K CA -0.667 55.592 56.287 -0.047 0.000 0.882 104 K CB 1.093 33.554 32.500 -0.065 0.000 1.080 104 K HN 0.598 nan 8.250 nan 0.000 0.441 105 G N -0.008 108.781 108.800 -0.019 0.000 2.653 105 G HA2 0.300 4.260 3.960 -0.000 0.000 0.265 105 G HA3 0.300 4.260 3.960 -0.000 0.000 0.265 105 G C 0.285 175.208 174.900 0.039 0.000 1.237 105 G CA 0.056 45.155 45.100 -0.002 0.000 0.946 105 G HN 0.685 nan 8.290 nan 0.000 0.522 106 A N -1.408 121.447 122.820 0.057 0.000 2.267 106 A HA 0.608 4.928 4.320 -0.000 0.000 0.213 106 A C 1.261 178.883 177.584 0.064 0.000 1.192 106 A CA 1.210 53.282 52.037 0.059 0.000 0.851 106 A CB -0.614 18.426 19.000 0.067 0.000 0.881 106 A HN 2.506 nan 8.150 nan 0.000 0.494 107 G N -1.907 106.942 108.800 0.081 0.000 2.629 107 G HA2 0.139 4.098 3.960 -0.000 0.000 0.686 107 G HA3 0.139 4.098 3.960 -0.000 0.000 0.686 107 G C -0.565 174.411 174.900 0.127 0.000 1.232 107 G CA -0.389 44.780 45.100 0.115 0.000 0.803 107 G HN 0.555 nan 8.290 nan 0.000 0.638 108 T N 1.035 115.699 114.554 0.183 0.000 2.809 108 T HA 0.717 5.067 4.350 -0.000 0.000 0.284 108 T C 0.529 175.342 174.700 0.189 0.000 0.992 108 T CA 0.519 62.717 62.100 0.164 0.000 0.957 108 T CB 1.587 70.549 68.868 0.156 0.000 0.942 108 T HN 1.806 nan 8.240 nan 0.000 0.439 109 A N 3.812 126.707 122.820 0.125 0.000 2.310 109 A HA 0.628 4.948 4.320 -0.000 0.000 0.300 109 A C -0.304 177.347 177.584 0.112 0.000 1.269 109 A CA -0.449 51.657 52.037 0.116 0.000 0.909 109 A CB -0.248 18.797 19.000 0.075 0.000 1.144 109 A HN 0.726 nan 8.150 nan 0.000 0.540 110 L N 3.053 124.371 121.223 0.158 0.000 2.313 110 L HA 0.676 5.015 4.340 -0.000 0.000 0.283 110 L C -0.288 176.646 176.870 0.105 0.000 1.013 110 L CA 0.342 55.255 54.840 0.121 0.000 0.816 110 L CB 2.106 44.248 42.059 0.138 0.000 1.236 110 L HN 0.460 nan 8.230 nan 0.000 0.419 111 T N 4.889 119.481 114.554 0.064 0.000 2.864 111 T HA 0.446 4.796 4.350 -0.000 0.000 0.310 111 T C -0.803 173.920 174.700 0.039 0.000 1.040 111 T CA -0.301 61.830 62.100 0.053 0.000 0.977 111 T CB 0.992 69.884 68.868 0.040 0.000 0.976 111 T HN 0.326 nan 8.240 nan 0.000 0.459 112 V N 6.433 126.374 119.914 0.044 0.000 2.304 112 V HA 0.355 4.475 4.120 -0.000 0.000 0.269 112 V C 0.613 176.724 176.094 0.028 0.000 1.036 112 V CA -0.847 61.472 62.300 0.031 0.000 0.840 112 V CB 0.197 32.041 31.823 0.036 0.000 1.036 112 V HN 0.733 nan 8.190 nan 0.000 0.466 113 K N 3.882 124.295 120.400 0.021 0.000 2.177 113 K HA 0.851 5.171 4.320 -0.000 0.000 0.238 113 K C 0.734 177.343 176.600 0.015 0.000 1.015 113 K CA -0.234 56.064 56.287 0.018 0.000 0.922 113 K CB 2.046 34.556 32.500 0.016 0.000 1.127 113 K HN 0.331 nan 8.250 nan 0.000 0.469 114 A N 0.053 122.881 122.820 0.013 0.000 1.920 114 A HA 0.331 4.651 4.320 -0.000 0.000 0.209 114 A C 1.242 178.831 177.584 0.008 0.000 1.229 114 A CA 1.149 53.193 52.037 0.011 0.000 0.671 114 A CB -0.393 18.613 19.000 0.011 0.000 0.886 114 A HN 0.861 nan 8.150 nan 0.000 0.461 115 A N -1.057 121.768 122.820 0.008 0.000 2.841 115 A HA 0.775 5.095 4.320 -0.000 0.000 0.188 115 A C 1.002 178.590 177.584 0.007 0.000 1.149 115 A CA 0.430 52.471 52.037 0.007 0.000 1.384 115 A CB -0.885 18.119 19.000 0.006 0.000 1.874 115 A HN 1.326 nan 8.150 nan 0.000 0.643 116 A N 0.000 122.824 122.820 0.007 0.000 2.254 116 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 116 A CA 0.000 52.041 52.037 0.007 0.000 0.836 116 A CB 0.000 19.004 19.000 0.006 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486