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 2z8w_1_D DATA FIRST_RESID 1 DATA SEQUENCE AWVDQTPRTA TKETGESLTI NcVLRDASFE LKDTGWYRTK LGSTNEQSIS DATA SEQUENCE IGGRYVETVN KGSKSFSLRI SDLRVEDSGT YKcQAFYSLL 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 0.000 177.760 177.584 0.294 0.000 1.274 1 A CA 0.000 52.112 52.037 0.126 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 W N -0.303 121.010 121.300 0.022 0.000 3.118 2 W HA 0.694 5.354 4.660 0.000 0.000 0.328 2 W C -2.206 174.336 176.519 0.039 0.000 1.239 2 W CA -1.104 56.257 57.345 0.028 0.000 1.176 2 W CB 0.775 30.238 29.460 0.006 0.000 1.433 2 W HN 0.708 nan 8.180 nan 0.000 0.562 3 V N 2.681 122.594 119.914 -0.002 0.000 2.357 3 V HA 0.095 4.215 4.120 0.000 0.000 0.284 3 V C -0.405 175.555 176.094 -0.224 0.000 1.018 3 V CA -0.177 62.011 62.300 -0.187 0.000 0.841 3 V CB 1.186 32.984 31.823 -0.041 0.000 0.991 3 V HN 0.478 nan 8.190 nan 0.000 0.437 4 D N 4.707 124.800 120.400 -0.512 0.000 2.374 4 D HA 0.126 4.766 4.640 0.000 0.000 0.240 4 D C -0.062 176.134 176.300 -0.174 0.000 1.229 4 D CA 0.134 53.911 54.000 -0.372 0.000 0.895 4 D CB 0.857 41.323 40.800 -0.556 0.000 1.046 4 D HN 0.642 nan 8.370 nan 0.000 0.498 5 Q N 2.791 122.560 119.800 -0.051 0.000 2.290 5 Q HA 0.450 4.791 4.340 0.000 0.000 0.259 5 Q C -0.905 175.100 176.000 0.009 0.000 0.941 5 Q CA -0.625 55.150 55.803 -0.047 0.000 0.912 5 Q CB 0.942 29.663 28.738 -0.029 0.000 1.244 5 Q HN 0.501 nan 8.270 nan 0.000 0.441 6 T N 1.543 116.097 114.554 -0.001 0.000 2.900 6 T HA 0.705 5.055 4.350 0.000 0.000 0.295 6 T C -2.767 171.943 174.700 0.017 0.000 1.044 6 T CA -1.979 60.131 62.100 0.016 0.000 0.995 6 T CB 1.835 70.708 68.868 0.008 0.000 1.072 6 T HN 0.412 nan 8.240 nan 0.000 0.473 7 P HA 0.438 nan 4.420 nan 0.000 0.278 7 P C 0.411 177.734 177.300 0.038 0.000 1.258 7 P CA -0.780 62.333 63.100 0.022 0.000 0.811 7 P CB 1.491 33.197 31.700 0.010 0.000 1.063 8 R N -0.276 120.248 120.500 0.040 0.000 2.066 8 R HA 0.027 4.367 4.340 0.000 0.000 0.232 8 R C 0.936 177.264 176.300 0.048 0.000 1.131 8 R CA 1.570 57.699 56.100 0.048 0.000 0.955 8 R CB -0.574 29.751 30.300 0.042 0.000 0.851 8 R HN 0.659 nan 8.270 nan 0.000 0.432 9 T N -2.274 112.301 114.554 0.036 0.000 2.893 9 T HA 0.763 5.113 4.350 0.000 0.000 0.291 9 T C -0.987 173.728 174.700 0.024 0.000 1.028 9 T CA -0.979 61.142 62.100 0.035 0.000 0.995 9 T CB 2.444 71.330 68.868 0.030 0.000 1.051 9 T HN 0.140 nan 8.240 nan 0.000 0.470 10 A N 1.822 124.656 122.820 0.023 0.000 2.437 10 A HA 0.691 5.011 4.320 0.000 0.000 0.293 10 A C -0.304 177.288 177.584 0.014 0.000 1.038 10 A CA -0.869 51.173 52.037 0.009 0.000 0.708 10 A CB 1.450 20.444 19.000 -0.010 0.000 1.251 10 A HN 0.855 nan 8.150 nan 0.000 0.409 11 T N 3.834 118.393 114.554 0.009 0.000 2.788 11 T HA 0.526 4.876 4.350 0.000 0.000 0.296 11 T C -0.354 174.348 174.700 0.004 0.000 1.009 11 T CA -0.502 61.604 62.100 0.011 0.000 0.949 11 T CB 0.680 69.555 68.868 0.012 0.000 0.946 11 T HN 0.525 nan 8.240 nan 0.000 0.453 12 K N 2.337 122.740 120.400 0.005 0.000 2.395 12 K HA 0.472 4.792 4.320 0.000 0.000 0.247 12 K C -0.173 176.430 176.600 0.004 0.000 0.973 12 K CA -0.843 55.443 56.287 -0.000 0.000 0.828 12 K CB 2.438 34.933 32.500 -0.009 0.000 1.272 12 K HN 0.559 nan 8.250 nan 0.000 0.439 13 E N 1.266 121.468 120.200 0.002 0.000 2.242 13 E HA 0.148 4.498 4.350 0.000 0.000 0.275 13 E C -0.380 176.223 176.600 0.005 0.000 1.002 13 E CA -0.503 55.900 56.400 0.004 0.000 0.841 13 E CB 1.143 30.845 29.700 0.003 0.000 1.109 13 E HN 0.568 nan 8.360 nan 0.000 0.394 14 T N -0.586 113.973 114.554 0.008 0.000 2.891 14 T HA 0.145 4.495 4.350 0.000 0.000 0.296 14 T C 1.155 175.858 174.700 0.004 0.000 1.025 14 T CA 0.295 62.400 62.100 0.009 0.000 1.149 14 T CB 0.454 69.328 68.868 0.010 0.000 1.007 14 T HN 0.809 nan 8.240 nan 0.000 0.528 15 G N 2.216 111.018 108.800 0.003 0.000 2.258 15 G HA2 -0.223 3.737 3.960 0.000 0.000 0.233 15 G HA3 -0.223 3.737 3.960 0.000 0.000 0.233 15 G C 0.060 174.957 174.900 -0.005 0.000 1.006 15 G CA 0.192 45.292 45.100 -0.001 0.000 0.620 15 G HN 0.893 nan 8.290 nan 0.000 0.511 16 E N 0.300 120.497 120.200 -0.006 0.000 2.605 16 E HA 0.546 4.896 4.350 0.000 0.000 0.255 16 E C 0.092 176.682 176.600 -0.017 0.000 1.369 16 E CA 0.398 56.791 56.400 -0.011 0.000 1.017 16 E CB 0.686 30.380 29.700 -0.011 0.000 1.086 16 E HN 0.166 nan 8.360 nan 0.000 0.605 17 S N 0.172 115.858 115.700 -0.024 0.000 2.566 17 S HA 0.555 5.026 4.470 0.000 0.000 0.298 17 S C -1.500 173.069 174.600 -0.053 0.000 1.083 17 S CA -0.775 57.404 58.200 -0.035 0.000 0.978 17 S CB 0.747 63.928 63.200 -0.031 0.000 1.073 17 S HN 0.310 nan 8.310 nan 0.000 0.491 18 L N 3.321 124.496 121.223 -0.080 0.000 2.470 18 L HA 0.549 4.889 4.340 0.000 0.000 0.268 18 L C -1.267 175.521 176.870 -0.136 0.000 0.964 18 L CA -0.260 54.514 54.840 -0.109 0.000 0.839 18 L CB 2.071 44.039 42.059 -0.151 0.000 1.276 18 L HN 0.686 nan 8.230 nan 0.000 0.403 19 T N 5.972 120.460 114.554 -0.110 0.000 2.770 19 T HA 0.552 4.902 4.350 0.000 0.000 0.283 19 T C 0.007 174.645 174.700 -0.104 0.000 0.988 19 T CA -0.185 61.847 62.100 -0.113 0.000 0.957 19 T CB 1.141 69.968 68.868 -0.068 0.000 0.930 19 T HN 0.373 nan 8.240 nan 0.000 0.443 20 I N 4.258 124.747 120.570 -0.134 0.000 2.312 20 I HA 0.284 4.454 4.170 0.000 0.000 0.290 20 I C 0.315 176.464 176.117 0.054 0.000 1.008 20 I CA -0.705 60.580 61.300 -0.025 0.000 1.226 20 I CB 0.739 38.758 38.000 0.031 0.000 1.371 20 I HN 0.454 nan 8.210 nan 0.000 0.468 21 N N 5.690 124.404 118.700 0.023 0.000 2.479 21 N HA 0.428 5.168 4.740 0.000 0.000 0.285 21 N C -1.164 174.283 175.510 -0.106 0.000 1.075 21 N CA -0.309 52.732 53.050 -0.016 0.000 0.967 21 N CB 2.019 40.487 38.487 -0.031 0.000 1.137 21 N HN 0.480 nan 8.380 nan 0.000 0.472 22 c N 1.509 119.929 118.600 -0.300 0.000 2.563 22 c HA 0.593 5.164 4.570 0.000 0.000 0.314 22 c C -0.100 173.722 174.090 -0.446 0.000 1.199 22 c CA -0.655 55.347 56.329 -0.543 0.000 1.564 22 c CB 1.381 43.205 42.510 -1.143 0.000 2.173 22 c HN 0.386 nan 8.230 nan 0.000 0.485 23 V N 3.812 123.545 119.914 -0.301 0.000 2.577 23 V HA 0.375 4.495 4.120 0.000 0.000 0.303 23 V C -0.261 175.711 176.094 -0.202 0.000 1.042 23 V CA -0.468 61.725 62.300 -0.178 0.000 0.872 23 V CB 1.781 33.495 31.823 -0.182 0.000 0.998 23 V HN 0.780 nan 8.190 nan 0.000 0.423 24 L N 6.476 127.679 121.223 -0.034 0.000 2.385 24 L HA 0.428 4.768 4.340 0.000 0.000 0.281 24 L C 0.176 176.933 176.870 -0.189 0.000 1.106 24 L CA 0.056 54.864 54.840 -0.053 0.000 0.856 24 L CB 0.087 42.208 42.059 0.103 0.000 1.186 24 L HN 0.674 nan 8.230 nan 0.000 0.453 25 R N 3.555 123.812 120.500 -0.406 0.000 2.664 25 R HA 0.239 4.579 4.340 0.000 0.000 0.286 25 R C -0.416 175.785 176.300 -0.165 0.000 0.967 25 R CA -0.891 54.971 56.100 -0.396 0.000 0.933 25 R CB 1.214 31.093 30.300 -0.701 0.000 1.146 25 R HN 0.739 nan 8.270 nan 0.000 0.468 26 D N 0.395 120.780 120.400 -0.026 0.000 2.982 26 D HA -0.226 4.414 4.640 0.000 0.000 0.207 26 D C -1.125 175.125 176.300 -0.083 0.000 1.258 26 D CA 0.787 54.784 54.000 -0.005 0.000 0.758 26 D CB -0.771 40.068 40.800 0.066 0.000 0.886 26 D HN 0.609 nan 8.370 nan 0.000 0.389 27 A N 1.296 124.028 122.820 -0.146 0.000 2.318 27 A HA 0.588 4.908 4.320 0.000 0.000 0.317 27 A C 1.214 178.575 177.584 -0.372 0.000 1.159 27 A CA -0.151 51.717 52.037 -0.280 0.000 0.799 27 A CB 1.579 20.463 19.000 -0.194 0.000 1.194 27 A HN 0.263 nan 8.150 nan 0.000 0.479 28 S N 1.626 116.919 115.700 -0.678 0.000 2.368 28 S HA 0.043 4.513 4.470 0.000 0.000 0.224 28 S C 0.368 174.687 174.600 -0.469 0.000 1.029 28 S CA 1.090 58.883 58.200 -0.678 0.000 0.988 28 S CB -0.456 62.114 63.200 -1.050 0.000 0.838 28 S HN 0.624 nan 8.310 nan 0.000 0.462 29 F N 1.276 121.100 119.950 -0.211 0.000 2.525 29 F HA 0.738 5.265 4.527 0.000 0.000 0.346 29 F C 0.575 176.341 175.800 -0.058 0.000 1.072 29 F CA -2.113 55.804 58.000 -0.137 0.000 1.033 29 F CB 0.063 38.965 39.000 -0.164 0.000 1.324 29 F HN -0.191 nan 8.300 nan 0.000 0.491 30 E N 0.156 120.483 120.200 0.211 0.000 2.318 30 E HA 0.386 4.736 4.350 0.000 0.000 0.265 30 E C -1.103 175.628 176.600 0.217 0.000 1.069 30 E CA -0.787 55.704 56.400 0.152 0.000 0.893 30 E CB 0.908 30.670 29.700 0.105 0.000 1.076 30 E HN 0.461 nan 8.360 nan 0.000 0.414 31 L N 3.074 124.391 121.223 0.156 0.000 2.500 31 L HA 0.061 4.401 4.340 0.000 0.000 0.272 31 L C 0.790 177.709 176.870 0.081 0.000 1.149 31 L CA 0.863 55.776 54.840 0.122 0.000 0.897 31 L CB 0.253 42.331 42.059 0.032 0.000 1.178 31 L HN 0.458 nan 8.230 nan 0.000 0.473 32 K N 2.133 122.592 120.400 0.099 0.000 2.276 32 K HA 0.148 4.468 4.320 0.000 0.000 0.198 32 K C -0.116 176.479 176.600 -0.007 0.000 1.052 32 K CA 0.361 56.683 56.287 0.058 0.000 0.984 32 K CB 0.426 32.980 32.500 0.090 0.000 0.836 32 K HN 0.773 nan 8.250 nan 0.000 0.490 33 D N -0.771 119.616 120.400 -0.023 0.000 2.671 33 D HA 0.145 4.785 4.640 0.000 0.000 0.273 33 D C -1.432 174.818 176.300 -0.083 0.000 1.264 33 D CA -0.091 53.837 54.000 -0.119 0.000 0.788 33 D CB 1.985 42.640 40.800 -0.242 0.000 1.324 33 D HN 0.117 nan 8.370 nan 0.000 0.424 34 T N -1.704 112.755 114.554 -0.159 0.000 2.896 34 T HA 0.869 5.219 4.350 0.000 0.000 0.297 34 T C -0.067 174.664 174.700 0.051 0.000 1.108 34 T CA -0.729 61.305 62.100 -0.110 0.000 1.004 34 T CB 1.922 70.538 68.868 -0.419 0.000 1.159 34 T HN 0.457 nan 8.240 nan 0.000 0.499 35 G N -0.566 108.371 108.800 0.228 0.000 2.690 35 G HA2 0.627 4.587 3.960 0.000 0.000 0.291 35 G HA3 0.627 4.587 3.960 0.000 0.000 0.291 35 G C -2.428 172.445 174.900 -0.045 0.000 1.403 35 G CA -1.040 44.164 45.100 0.174 0.000 0.864 35 G HN 0.696 nan 8.290 nan 0.000 0.480 36 W N -0.308 120.917 121.300 -0.125 0.000 2.883 36 W HA 0.685 5.346 4.660 0.000 0.000 0.335 36 W C -1.381 174.915 176.519 -0.372 0.000 1.083 36 W CA -0.631 56.678 57.345 -0.059 0.000 1.233 36 W CB 2.168 31.645 29.460 0.027 0.000 1.412 36 W HN 0.457 nan 8.180 nan 0.000 0.490 37 Y N 1.819 122.287 120.300 0.280 0.000 2.512 37 Y HA 0.678 5.228 4.550 0.000 0.000 0.348 37 Y C -0.031 175.888 175.900 0.032 0.000 0.990 37 Y CA -1.538 56.635 58.100 0.122 0.000 1.033 37 Y CB 2.375 40.870 38.460 0.058 0.000 1.259 37 Y HN 0.393 nan 8.280 nan 0.000 0.461 38 R N -0.727 119.796 120.500 0.038 0.000 2.651 38 R HA 0.767 5.107 4.340 0.000 0.000 0.278 38 R C -1.834 174.385 176.300 -0.135 0.000 1.010 38 R CA -0.824 55.136 56.100 -0.234 0.000 0.896 38 R CB 1.500 31.383 30.300 -0.695 0.000 1.211 38 R HN 0.492 nan 8.270 nan 0.000 0.456 39 T N 3.104 117.574 114.554 -0.141 0.000 2.756 39 T HA 0.323 4.674 4.350 0.000 0.000 0.290 39 T C -0.443 174.201 174.700 -0.094 0.000 0.985 39 T CA -0.936 61.118 62.100 -0.076 0.000 0.955 39 T CB 0.798 69.645 68.868 -0.037 0.000 0.930 39 T HN 0.384 nan 8.240 nan 0.000 0.451 40 K N 2.481 122.842 120.400 -0.064 0.000 2.258 40 K HA 0.254 4.575 4.320 0.000 0.000 0.264 40 K C 0.569 177.162 176.600 -0.012 0.000 1.007 40 K CA -0.617 55.647 56.287 -0.039 0.000 0.941 40 K CB 0.918 33.410 32.500 -0.012 0.000 0.966 40 K HN 0.624 nan 8.250 nan 0.000 0.480 41 L N -0.439 120.788 121.223 0.006 0.000 2.407 41 L HA 0.284 4.624 4.340 0.000 0.000 0.282 41 L C 0.520 177.398 176.870 0.013 0.000 1.110 41 L CA 0.350 55.198 54.840 0.013 0.000 0.863 41 L CB -0.133 41.941 42.059 0.025 0.000 1.207 41 L HN 0.968 nan 8.230 nan 0.000 0.454 42 G N 2.185 110.990 108.800 0.009 0.000 3.134 42 G HA2 -0.196 3.764 3.960 0.000 0.000 0.195 42 G HA3 -0.196 3.764 3.960 0.000 0.000 0.195 42 G C 0.193 175.096 174.900 0.006 0.000 1.054 42 G CA 0.137 45.243 45.100 0.009 0.000 0.828 42 G HN 0.745 nan 8.290 nan 0.000 0.462 43 S N 0.106 115.808 115.700 0.004 0.000 2.713 43 S HA 0.614 5.084 4.470 0.000 0.000 0.283 43 S C 1.332 175.932 174.600 0.000 0.000 1.161 43 S CA 0.895 59.097 58.200 0.003 0.000 0.999 43 S CB 1.374 64.576 63.200 0.002 0.000 1.039 43 S HN 0.954 nan 8.310 nan 0.000 0.548 44 T N -0.266 114.288 114.554 0.001 0.000 3.132 44 T HA 0.323 4.673 4.350 0.000 0.000 0.274 44 T C -0.092 174.608 174.700 -0.001 0.000 1.011 44 T CA -0.372 61.728 62.100 -0.001 0.000 0.899 44 T CB -0.597 68.271 68.868 -0.001 0.000 1.089 44 T HN 0.401 nan 8.240 nan 0.000 0.543 45 N N 2.163 120.865 118.700 0.002 0.000 2.457 45 N HA 0.255 4.995 4.740 0.000 0.000 0.250 45 N C -0.789 174.729 175.510 0.013 0.000 0.982 45 N CA -0.431 52.623 53.050 0.008 0.000 0.941 45 N CB 1.062 39.556 38.487 0.012 0.000 1.120 45 N HN 0.325 nan 8.380 nan 0.000 0.505 46 E N 2.083 122.295 120.200 0.019 0.000 2.290 46 E HA 0.072 4.422 4.350 0.000 0.000 0.277 46 E C -0.929 175.730 176.600 0.099 0.000 1.035 46 E CA -0.243 56.184 56.400 0.044 0.000 0.873 46 E CB 0.502 30.218 29.700 0.027 0.000 1.029 46 E HN 0.518 nan 8.360 nan 0.000 0.419 47 Q N 1.647 121.518 119.800 0.118 0.000 2.423 47 Q HA 0.430 4.770 4.340 0.000 0.000 0.278 47 Q C -0.830 175.251 176.000 0.135 0.000 1.097 47 Q CA -0.896 54.983 55.803 0.126 0.000 0.809 47 Q CB 1.683 30.459 28.738 0.064 0.000 1.391 47 Q HN 0.196 nan 8.270 nan 0.000 0.428 48 S N 1.263 117.018 115.700 0.091 0.000 2.525 48 S HA 0.210 4.680 4.470 0.000 0.000 0.285 48 S C 0.024 174.613 174.600 -0.018 0.000 1.283 48 S CA -0.369 57.793 58.200 -0.064 0.000 1.072 48 S CB -0.087 63.088 63.200 -0.042 0.000 0.867 48 S HN 0.424 nan 8.310 nan 0.000 0.492 49 I N 3.117 123.668 120.570 -0.031 0.000 2.474 49 I HA 0.098 4.268 4.170 0.000 0.000 0.287 49 I C 0.714 176.882 176.117 0.085 0.000 1.048 49 I CA -0.130 61.214 61.300 0.073 0.000 1.383 49 I CB 1.320 39.377 38.000 0.095 0.000 1.412 49 I HN 0.432 nan 8.210 nan 0.000 0.531 50 S N 7.438 123.221 115.700 0.138 0.000 2.415 50 S HA 0.312 4.782 4.470 0.000 0.000 0.313 50 S C 0.061 174.750 174.600 0.147 0.000 1.067 50 S CA -0.876 57.386 58.200 0.104 0.000 1.099 50 S CB -0.253 62.986 63.200 0.065 0.000 0.991 50 S HN 0.275 nan 8.310 nan 0.000 0.491 51 I N 4.413 125.051 120.570 0.113 0.000 2.752 51 I HA 0.335 4.505 4.170 0.000 0.000 0.289 51 I C 1.248 177.398 176.117 0.054 0.000 1.197 51 I CA 0.912 62.272 61.300 0.100 0.000 1.432 51 I CB -0.850 37.190 38.000 0.067 0.000 1.359 51 I HN 0.848 nan 8.210 nan 0.000 0.571 52 G N 2.926 111.747 108.800 0.035 0.000 2.326 52 G HA2 0.503 4.464 3.960 0.000 0.000 0.413 52 G HA3 0.503 4.464 3.960 0.000 0.000 0.413 52 G C -0.079 174.762 174.900 -0.098 0.000 1.444 52 G CA 0.017 45.102 45.100 -0.025 0.000 1.002 52 G HN 1.279 nan 8.290 nan 0.000 0.649 53 G N 0.390 109.132 108.800 -0.097 0.000 2.596 53 G HA2 -0.292 3.669 3.960 0.000 0.000 0.304 53 G HA3 -0.292 3.669 3.960 0.000 0.000 0.304 53 G C 1.275 176.094 174.900 -0.135 0.000 1.189 53 G CA 1.446 46.465 45.100 -0.135 0.000 0.986 53 G HN 1.452 nan 8.290 nan 0.000 0.548 54 R N -0.106 120.261 120.500 -0.222 0.000 2.236 54 R HA 0.138 4.478 4.340 0.000 0.000 0.208 54 R C 0.531 176.844 176.300 0.021 0.000 1.036 54 R CA 0.671 56.693 56.100 -0.129 0.000 1.001 54 R CB 0.009 30.224 30.300 -0.141 0.000 0.896 54 R HN 0.538 nan 8.270 nan 0.000 0.464 55 Y N 1.008 121.260 120.300 -0.081 0.000 2.425 55 Y HA 0.297 4.847 4.550 0.000 0.000 0.347 55 Y C -0.164 175.661 175.900 -0.124 0.000 0.976 55 Y CA -1.088 56.936 58.100 -0.125 0.000 1.190 55 Y CB 1.081 39.468 38.460 -0.120 0.000 1.136 55 Y HN -0.278 nan 8.280 nan 0.000 0.517 56 V N 3.999 123.919 119.914 0.010 0.000 2.409 56 V HA 0.209 4.329 4.120 0.000 0.000 0.291 56 V C -0.282 175.768 176.094 -0.074 0.000 1.020 56 V CA -0.987 61.297 62.300 -0.025 0.000 0.848 56 V CB 1.648 33.459 31.823 -0.020 0.000 0.990 56 V HN 0.736 nan 8.190 nan 0.000 0.430 57 E N 3.041 123.219 120.200 -0.036 0.000 2.191 57 E HA 0.573 4.923 4.350 0.000 0.000 0.278 57 E C -0.889 175.754 176.600 0.071 0.000 0.972 57 E CA -0.408 55.998 56.400 0.010 0.000 0.804 57 E CB 1.565 31.320 29.700 0.092 0.000 1.110 57 E HN 0.669 nan 8.360 nan 0.000 0.394 58 T N 2.876 117.495 114.554 0.109 0.000 2.823 58 T HA 0.428 4.778 4.350 0.000 0.000 0.279 58 T C -0.906 173.913 174.700 0.199 0.000 0.998 58 T CA -0.611 61.560 62.100 0.118 0.000 0.994 58 T CB 1.396 70.315 68.868 0.085 0.000 0.960 58 T HN 0.262 nan 8.240 nan 0.000 0.448 59 V N 3.534 123.547 119.914 0.165 0.000 2.444 59 V HA 0.420 4.540 4.120 0.000 0.000 0.294 59 V C -0.604 175.568 176.094 0.130 0.000 1.022 59 V CA -1.131 61.281 62.300 0.186 0.000 0.850 59 V CB 1.575 33.469 31.823 0.119 0.000 0.992 59 V HN 0.814 nan 8.190 nan 0.000 0.426 60 N N 3.774 122.563 118.700 0.150 0.000 2.678 60 N HA 0.319 5.059 4.740 0.000 0.000 0.231 60 N C 0.843 176.409 175.510 0.094 0.000 1.038 60 N CA -0.452 52.661 53.050 0.105 0.000 0.932 60 N CB 1.128 39.675 38.487 0.100 0.000 1.176 60 N HN 0.508 nan 8.380 nan 0.000 0.511 61 K N 0.618 121.058 120.400 0.066 0.000 2.155 61 K HA -0.049 4.271 4.320 0.000 0.000 0.203 61 K C 1.925 178.556 176.600 0.052 0.000 1.052 61 K CA 0.872 57.191 56.287 0.054 0.000 0.948 61 K CB 0.030 32.553 32.500 0.039 0.000 0.728 61 K HN 0.565 nan 8.250 nan 0.000 0.448 62 G N 1.593 110.420 108.800 0.046 0.000 2.476 62 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 62 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 62 G C 1.453 176.376 174.900 0.039 0.000 1.164 62 G CA 1.443 46.566 45.100 0.038 0.000 0.768 62 G HN 0.435 nan 8.290 nan 0.000 0.560 63 S N -0.467 115.260 115.700 0.046 0.000 2.597 63 S HA 0.240 4.710 4.470 0.000 0.000 0.224 63 S C 0.779 175.411 174.600 0.053 0.000 0.955 63 S CA 0.423 58.648 58.200 0.041 0.000 0.933 63 S CB -0.022 63.200 63.200 0.038 0.000 0.788 63 S HN 0.484 nan 8.310 nan 0.000 0.488 64 K N 1.279 121.724 120.400 0.074 0.000 3.077 64 K HA -0.163 4.157 4.320 0.000 0.000 0.264 64 K C -0.150 176.558 176.600 0.180 0.000 1.008 64 K CA 0.879 57.229 56.287 0.105 0.000 0.740 64 K CB -2.749 29.792 32.500 0.069 0.000 1.273 64 K HN 0.779 nan 8.250 nan 0.000 0.477 65 S N 0.025 115.856 115.700 0.219 0.000 2.599 65 S HA 0.877 5.347 4.470 0.000 0.000 0.287 65 S C -0.555 174.319 174.600 0.456 0.000 1.105 65 S CA -0.998 57.367 58.200 0.274 0.000 0.899 65 S CB 1.966 65.225 63.200 0.098 0.000 1.100 65 S HN 0.452 nan 8.310 nan 0.000 0.482 66 F N -1.183 118.818 119.950 0.085 0.000 2.641 66 F HA 0.870 5.397 4.527 0.000 0.000 0.308 66 F C -0.714 175.242 175.800 0.261 0.000 1.105 66 F CA -0.853 57.243 58.000 0.161 0.000 0.964 66 F CB 1.177 40.289 39.000 0.187 0.000 1.294 66 F HN 0.916 nan 8.300 nan 0.000 0.442 67 S N 2.027 117.938 115.700 0.351 0.000 2.564 67 S HA 0.848 5.318 4.470 0.000 0.000 0.274 67 S C -2.079 172.562 174.600 0.070 0.000 1.124 67 S CA -0.724 57.605 58.200 0.216 0.000 0.869 67 S CB 2.062 65.304 63.200 0.070 0.000 1.105 67 S HN 1.215 nan 8.310 nan 0.000 0.472 68 L N 2.020 123.068 121.223 -0.292 0.000 2.319 68 L HA 0.645 4.985 4.340 0.000 0.000 0.281 68 L C -0.243 176.384 176.870 -0.405 0.000 1.005 68 L CA -0.461 53.982 54.840 -0.660 0.000 0.828 68 L CB 1.441 42.500 42.059 -1.666 0.000 1.227 68 L HN 0.911 nan 8.230 nan 0.000 0.415 69 R N 5.670 126.018 120.500 -0.255 0.000 2.255 69 R HA 0.588 4.929 4.340 0.000 0.000 0.326 69 R C -1.188 175.030 176.300 -0.136 0.000 0.986 69 R CA -0.506 55.491 56.100 -0.171 0.000 0.847 69 R CB 0.717 30.962 30.300 -0.093 0.000 1.111 69 R HN 0.726 nan 8.270 nan 0.000 0.452 70 I N 4.063 124.545 120.570 -0.148 0.000 2.321 70 I HA 0.188 4.358 4.170 0.000 0.000 0.291 70 I C 0.249 176.356 176.117 -0.017 0.000 0.998 70 I CA -0.327 60.952 61.300 -0.035 0.000 1.227 70 I CB 1.746 39.676 38.000 -0.116 0.000 1.368 70 I HN 0.669 nan 8.210 nan 0.000 0.466 71 S N 2.923 118.633 115.700 0.017 0.000 2.704 71 S HA 0.401 4.871 4.470 0.000 0.000 0.305 71 S C -0.101 174.501 174.600 0.003 0.000 1.107 71 S CA -0.718 57.479 58.200 -0.004 0.000 0.993 71 S CB 1.600 64.793 63.200 -0.013 0.000 1.110 71 S HN 0.747 nan 8.310 nan 0.000 0.534 72 D N -0.041 120.355 120.400 -0.006 0.000 2.802 72 D HA -0.162 4.478 4.640 0.000 0.000 0.229 72 D C -0.553 175.752 176.300 0.008 0.000 1.203 72 D CA 0.381 54.379 54.000 -0.004 0.000 0.712 72 D CB -1.491 39.301 40.800 -0.013 0.000 0.973 72 D HN 0.622 nan 8.370 nan 0.000 0.407 73 L N 1.307 122.536 121.223 0.011 0.000 2.525 73 L HA 0.054 4.394 4.340 0.000 0.000 0.278 73 L C 1.373 178.261 176.870 0.030 0.000 1.218 73 L CA 0.553 55.407 54.840 0.025 0.000 0.878 73 L CB 0.315 42.378 42.059 0.007 0.000 1.127 73 L HN 0.125 nan 8.230 nan 0.000 0.492 74 R N 2.084 122.615 120.500 0.051 0.000 2.778 74 R HA 0.232 4.572 4.340 0.000 0.000 0.277 74 R C 0.891 177.225 176.300 0.056 0.000 0.977 74 R CA -0.542 55.586 56.100 0.046 0.000 0.950 74 R CB 1.450 31.779 30.300 0.048 0.000 1.165 74 R HN 0.532 nan 8.270 nan 0.000 0.474 75 V N -0.192 119.749 119.914 0.045 0.000 2.469 75 V HA -0.214 3.906 4.120 0.000 0.000 0.251 75 V C 1.599 177.731 176.094 0.064 0.000 1.064 75 V CA 1.861 64.189 62.300 0.048 0.000 1.066 75 V CB -0.534 31.310 31.823 0.035 0.000 0.667 75 V HN 0.752 nan 8.190 nan 0.000 0.461 76 E N 0.317 120.558 120.200 0.068 0.000 2.338 76 E HA -0.204 4.146 4.350 0.000 0.000 0.197 76 E C 1.435 178.108 176.600 0.122 0.000 1.007 76 E CA 1.246 57.693 56.400 0.079 0.000 0.849 76 E CB -0.613 29.127 29.700 0.067 0.000 0.774 76 E HN 0.644 nan 8.360 nan 0.000 0.506 77 D N 1.425 121.916 120.400 0.151 0.000 2.348 77 D HA 0.001 4.641 4.640 0.000 0.000 0.216 77 D C 0.165 176.617 176.300 0.253 0.000 0.970 77 D CA 0.328 54.467 54.000 0.232 0.000 0.889 77 D CB 0.022 40.939 40.800 0.194 0.000 0.912 77 D HN -0.038 nan 8.370 nan 0.000 0.524 78 S N 0.054 115.848 115.700 0.158 0.000 2.552 78 S HA 0.443 4.913 4.470 0.000 0.000 0.289 78 S C 0.788 175.465 174.600 0.129 0.000 1.304 78 S CA 0.312 58.598 58.200 0.143 0.000 1.063 78 S CB 1.236 64.487 63.200 0.085 0.000 0.848 78 S HN 0.451 nan 8.310 nan 0.000 0.499 79 G N 1.744 110.633 108.800 0.148 0.000 2.359 79 G HA2 0.256 4.216 3.960 0.000 0.000 0.293 79 G HA3 0.256 4.216 3.960 0.000 0.000 0.293 79 G C -1.280 173.665 174.900 0.074 0.000 1.300 79 G CA -0.967 44.155 45.100 0.036 0.000 0.888 79 G HN 0.583 nan 8.290 nan 0.000 0.541 80 T N 1.218 115.754 114.554 -0.031 0.000 2.743 80 T HA 0.567 4.917 4.350 0.000 0.000 0.292 80 T C -0.872 173.802 174.700 -0.044 0.000 0.972 80 T CA 0.171 62.298 62.100 0.046 0.000 0.967 80 T CB 0.464 69.352 68.868 0.034 0.000 0.926 80 T HN 0.362 nan 8.240 nan 0.000 0.459 81 Y N 2.432 122.786 120.300 0.090 0.000 2.320 81 Y HA 0.457 5.007 4.550 0.000 0.000 0.334 81 Y C 0.901 176.912 175.900 0.185 0.000 1.055 81 Y CA -0.721 57.472 58.100 0.155 0.000 1.143 81 Y CB 1.151 39.704 38.460 0.155 0.000 1.193 81 Y HN 0.314 nan 8.280 nan 0.000 0.477 82 K N 3.311 123.897 120.400 0.310 0.000 2.324 82 K HA 0.576 4.896 4.320 0.000 0.000 0.253 82 K C -1.094 175.568 176.600 0.102 0.000 0.932 82 K CA -0.834 55.562 56.287 0.180 0.000 0.799 82 K CB 1.609 34.167 32.500 0.097 0.000 1.154 82 K HN 0.793 nan 8.250 nan 0.000 0.425 83 c N 0.489 118.929 118.600 -0.266 0.000 2.358 83 c HA 0.663 5.233 4.570 0.000 0.000 0.354 83 c C -0.311 173.647 174.090 -0.219 0.000 1.183 83 c CA -0.721 55.150 56.329 -0.764 0.000 2.150 83 c CB 0.691 42.319 42.510 -1.470 0.000 2.361 83 c HN 0.919 nan 8.230 nan 0.000 0.535 84 Q N 1.068 120.831 119.800 -0.062 0.000 2.331 84 Q HA 0.657 4.997 4.340 0.000 0.000 0.272 84 Q C -0.849 175.103 176.000 -0.081 0.000 1.062 84 Q CA -0.284 55.490 55.803 -0.048 0.000 0.806 84 Q CB 2.017 30.716 28.738 -0.066 0.000 1.312 84 Q HN 1.198 nan 8.270 nan 0.000 0.431 85 A N 2.898 125.588 122.820 -0.217 0.000 2.303 85 A HA 0.795 5.115 4.320 0.000 0.000 0.317 85 A C -1.396 175.820 177.584 -0.614 0.000 1.149 85 A CA -0.304 51.561 52.037 -0.288 0.000 0.822 85 A CB 0.457 19.392 19.000 -0.107 0.000 1.131 85 A HN 0.606 nan 8.150 nan 0.000 0.493 86 F N 0.288 120.012 119.950 -0.377 0.000 2.540 86 F HA 0.550 5.077 4.527 0.000 0.000 0.317 86 F C -0.412 175.245 175.800 -0.239 0.000 1.104 86 F CA -0.302 57.481 58.000 -0.362 0.000 0.913 86 F CB 1.551 40.439 39.000 -0.187 0.000 1.170 86 F HN 0.557 nan 8.300 nan 0.000 0.450 87 Y N -0.169 120.305 120.300 0.290 0.000 2.488 87 Y HA 0.601 5.151 4.550 0.000 0.000 0.325 87 Y C 0.475 176.465 175.900 0.150 0.000 1.204 87 Y CA -1.222 57.020 58.100 0.235 0.000 1.229 87 Y CB 1.367 40.034 38.460 0.345 0.000 1.274 87 Y HN 0.509 nan 8.280 nan 0.000 0.493 88 S N 1.001 116.822 115.700 0.201 0.000 2.651 88 S HA 0.773 5.243 4.470 0.000 0.000 0.291 88 S C -1.249 173.299 174.600 -0.087 0.000 1.141 88 S CA -0.592 57.636 58.200 0.047 0.000 1.027 88 S CB 0.264 63.475 63.200 0.018 0.000 1.043 88 S HN 0.557 nan 8.310 nan 0.000 0.530 89 L N 3.604 124.769 121.223 -0.098 0.000 2.476 89 L HA 0.504 4.844 4.340 0.000 0.000 0.269 89 L C -1.197 175.598 176.870 -0.126 0.000 0.965 89 L CA -0.519 54.223 54.840 -0.162 0.000 0.845 89 L CB 1.668 43.643 42.059 -0.140 0.000 1.259 89 L HN 0.491 nan 8.230 nan 0.000 0.403 90 L N 4.293 125.444 121.223 -0.119 0.000 2.276 90 L HA 0.462 4.802 4.340 0.000 0.000 0.286 90 L C 0.048 176.881 176.870 -0.061 0.000 1.061 90 L CA -0.677 54.117 54.840 -0.078 0.000 0.807 90 L CB 1.259 43.276 42.059 -0.069 0.000 1.177 90 L HN 0.466 nan 8.230 nan 0.000 0.429 91 L N 1.172 122.382 121.223 -0.022 0.000 2.461 91 L HA 0.257 4.597 4.340 0.000 0.000 0.272 91 L C 1.358 178.235 176.870 0.010 0.000 1.197 91 L CA -0.394 54.450 54.840 0.007 0.000 0.836 91 L CB 0.013 42.104 42.059 0.053 0.000 1.105 91 L HN 0.590 nan 8.230 nan 0.000 0.477 92 R N 0.588 121.087 120.500 -0.001 0.000 2.211 92 R HA -0.156 4.184 4.340 0.000 0.000 0.240 92 R C 0.657 176.949 176.300 -0.013 0.000 1.144 92 R CA 1.756 57.843 56.100 -0.021 0.000 0.992 92 R CB -0.329 29.961 30.300 -0.017 0.000 0.869 92 R HN 0.959 nan 8.270 nan 0.000 0.462 93 D N -1.404 119.030 120.400 0.058 0.000 2.502 93 D HA 0.080 4.720 4.640 0.000 0.000 0.271 93 D C 0.935 177.417 176.300 0.303 0.000 1.228 93 D CA 0.258 54.352 54.000 0.157 0.000 1.032 93 D CB -0.250 40.675 40.800 0.208 0.000 0.925 93 D HN 0.313 nan 8.370 nan 0.000 0.248 94 Y N -3.338 116.981 120.300 0.030 0.000 2.805 94 Y HA 0.144 4.695 4.550 0.000 0.000 0.396 94 Y C -0.797 175.145 175.900 0.070 0.000 1.426 94 Y CA -0.713 57.414 58.100 0.046 0.000 1.090 94 Y CB -0.022 38.454 38.460 0.027 0.000 3.556 94 Y HN 0.178 nan 8.280 nan 0.000 0.294 95 N N -0.513 118.148 118.700 -0.065 0.000 2.322 95 N HA 0.072 4.812 4.740 0.000 0.000 0.194 95 N C -0.588 175.035 175.510 0.188 0.000 1.126 95 N CA -0.039 53.031 53.050 0.033 0.000 0.845 95 N CB -0.020 38.335 38.487 -0.219 0.000 0.976 95 N HN 0.492 nan 8.380 nan 0.000 0.475 96 Y N 1.135 121.461 120.300 0.044 0.000 2.425 96 Y HA 0.401 4.951 4.550 0.000 0.000 0.331 96 Y C 0.424 176.360 175.900 0.059 0.000 1.157 96 Y CA -1.103 57.020 58.100 0.038 0.000 1.372 96 Y CB 0.564 39.038 38.460 0.022 0.000 1.253 96 Y HN 0.028 nan 8.280 nan 0.000 0.536 97 S N 4.856 120.323 115.700 -0.389 0.000 2.718 97 S HA 0.824 5.295 4.470 0.000 0.000 0.300 97 S C -1.351 172.827 174.600 -0.704 0.000 1.117 97 S CA -0.719 57.246 58.200 -0.391 0.000 1.002 97 S CB 0.545 63.642 63.200 -0.172 0.000 1.092 97 S HN 0.653 nan 8.310 nan 0.000 0.542 98 L N 2.622 123.629 121.223 -0.359 0.000 2.470 98 L HA 0.495 4.836 4.340 0.000 0.000 0.268 98 L C -0.779 176.053 176.870 -0.062 0.000 0.964 98 L CA -0.497 54.192 54.840 -0.252 0.000 0.839 98 L CB 1.738 43.701 42.059 -0.160 0.000 1.276 98 L HN 0.527 nan 8.230 nan 0.000 0.403 99 L N 2.363 123.581 121.223 -0.008 0.000 2.436 99 L HA 0.365 4.705 4.340 0.000 0.000 0.265 99 L C -0.936 176.064 176.870 0.217 0.000 1.168 99 L CA 0.086 54.986 54.840 0.100 0.000 0.815 99 L CB 1.001 43.101 42.059 0.068 0.000 1.109 99 L HN 0.427 nan 8.230 nan 0.000 0.462 100 F N 2.104 122.111 119.950 0.096 0.000 2.539 100 F HA 0.376 4.903 4.527 0.000 0.000 0.318 100 F C 0.086 175.859 175.800 -0.044 0.000 1.135 100 F CA -0.820 57.221 58.000 0.069 0.000 0.915 100 F CB 1.335 40.404 39.000 0.115 0.000 1.176 100 F HN 0.309 nan 8.300 nan 0.000 0.440 101 R N 4.110 124.275 120.500 -0.559 0.000 2.288 101 R HA 0.408 4.748 4.340 0.000 0.000 0.330 101 R C 0.404 176.344 176.300 -0.601 0.000 1.069 101 R CA 0.223 55.932 56.100 -0.651 0.000 0.941 101 R CB 0.084 30.071 30.300 -0.520 0.000 0.998 101 R HN 0.922 nan 8.270 nan 0.000 0.452 102 G N 2.564 110.880 108.800 -0.806 0.000 2.582 102 G HA2 0.077 4.037 3.960 0.000 0.000 0.232 102 G HA3 0.077 4.037 3.960 0.000 0.000 0.232 102 G C -0.522 174.213 174.900 -0.275 0.000 1.458 102 G CA -0.405 44.303 45.100 -0.654 0.000 1.062 102 G HN 0.508 nan 8.290 nan 0.000 0.566 103 E N -0.188 119.981 120.200 -0.052 0.000 2.345 103 E HA 0.354 4.705 4.350 0.000 0.000 0.259 103 E C -0.431 176.124 176.600 -0.074 0.000 1.117 103 E CA -0.092 56.308 56.400 0.001 0.000 0.913 103 E CB 1.423 31.203 29.700 0.134 0.000 1.057 103 E HN 0.302 nan 8.360 nan 0.000 0.432 104 K N -0.218 120.155 120.400 -0.045 0.000 2.371 104 K HA 0.471 4.791 4.320 0.000 0.000 0.251 104 K C -0.017 176.575 176.600 -0.013 0.000 0.934 104 K CA -0.641 55.606 56.287 -0.068 0.000 0.798 104 K CB 1.709 34.144 32.500 -0.109 0.000 1.204 104 K HN 0.599 nan 8.250 nan 0.000 0.427 105 G N 0.743 109.521 108.800 -0.036 0.000 2.699 105 G HA2 0.196 4.157 3.960 0.000 0.000 0.246 105 G HA3 0.196 4.157 3.960 0.000 0.000 0.246 105 G C 0.683 175.602 174.900 0.032 0.000 1.219 105 G CA 0.183 45.280 45.100 -0.005 0.000 0.866 105 G HN 0.689 nan 8.290 nan 0.000 0.572 106 A N -0.569 122.290 122.820 0.065 0.000 2.208 106 A HA 0.546 4.867 4.320 0.000 0.000 0.209 106 A C 1.467 179.085 177.584 0.056 0.000 1.161 106 A CA 1.416 53.490 52.037 0.062 0.000 0.782 106 A CB -0.843 18.203 19.000 0.078 0.000 0.816 106 A HN 2.575 nan 8.150 nan 0.000 0.477 107 G N -2.504 106.335 108.800 0.066 0.000 2.619 107 G HA2 0.142 4.102 3.960 0.000 0.000 0.686 107 G HA3 0.142 4.102 3.960 0.000 0.000 0.686 107 G C -0.535 174.432 174.900 0.112 0.000 1.256 107 G CA -0.382 44.775 45.100 0.095 0.000 0.826 107 G HN 0.627 nan 8.290 nan 0.000 0.619 108 T N 0.911 115.562 114.554 0.161 0.000 2.906 108 T HA 0.689 5.039 4.350 0.000 0.000 0.302 108 T C 0.418 175.222 174.700 0.175 0.000 1.002 108 T CA 0.534 62.725 62.100 0.152 0.000 0.988 108 T CB 1.470 70.432 68.868 0.157 0.000 0.972 108 T HN 1.839 nan 8.240 nan 0.000 0.447 109 A N 3.918 126.807 122.820 0.115 0.000 2.527 109 A HA 0.568 4.888 4.320 0.000 0.000 0.313 109 A C -0.054 177.592 177.584 0.104 0.000 1.410 109 A CA -0.440 51.662 52.037 0.107 0.000 1.060 109 A CB -0.428 18.612 19.000 0.068 0.000 1.137 109 A HN 0.703 nan 8.150 nan 0.000 0.542 110 L N 3.291 124.606 121.223 0.155 0.000 2.264 110 L HA 0.574 4.914 4.340 0.000 0.000 0.289 110 L C -0.092 176.838 176.870 0.099 0.000 1.044 110 L CA 0.602 55.509 54.840 0.112 0.000 0.807 110 L CB 1.354 43.480 42.059 0.111 0.000 1.192 110 L HN 0.453 nan 8.230 nan 0.000 0.425 111 T N 4.776 119.366 114.554 0.060 0.000 2.797 111 T HA 0.610 4.960 4.350 0.000 0.000 0.279 111 T C -0.801 173.923 174.700 0.038 0.000 0.991 111 T CA -0.374 61.757 62.100 0.050 0.000 0.979 111 T CB 1.424 70.315 68.868 0.038 0.000 0.943 111 T HN 0.353 nan 8.240 nan 0.000 0.444 112 V N 5.311 125.250 119.914 0.042 0.000 2.376 112 V HA 0.514 4.634 4.120 0.000 0.000 0.287 112 V C -0.385 175.726 176.094 0.028 0.000 1.015 112 V CA -0.914 61.406 62.300 0.032 0.000 0.834 112 V CB 1.444 33.291 31.823 0.039 0.000 1.001 112 V HN 0.626 nan 8.190 nan 0.000 0.428 113 K N 2.775 123.188 120.400 0.021 0.000 2.281 113 K HA 0.855 5.175 4.320 0.000 0.000 0.242 113 K C -0.117 176.492 176.600 0.014 0.000 0.971 113 K CA -0.594 55.704 56.287 0.018 0.000 0.834 113 K CB 2.477 34.986 32.500 0.015 0.000 1.181 113 K HN 0.687 nan 8.250 nan 0.000 0.435 114 A N 1.038 123.866 122.820 0.013 0.000 2.316 114 A HA 0.570 4.890 4.320 0.000 0.000 0.284 114 A C 1.156 178.744 177.584 0.008 0.000 1.115 114 A CA 0.422 52.465 52.037 0.010 0.000 0.812 114 A CB 0.319 19.325 19.000 0.009 0.000 1.064 114 A HN 0.813 nan 8.150 nan 0.000 0.489 115 A N 1.668 124.492 122.820 0.006 0.000 2.268 115 A HA -0.101 4.219 4.320 0.000 0.000 0.292 115 A C 1.617 179.204 177.584 0.006 0.000 4.069 115 A CA 3.214 55.254 52.037 0.005 0.000 1.021 115 A CB -1.645 17.358 19.000 0.004 0.000 0.480 115 A HN 2.582 nan 8.150 nan 0.000 0.425 116 A N 0.000 122.823 122.820 0.006 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 0.006 0.000 0.836 116 A CB 0.000 19.003 19.000 0.005 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486