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 2qbf_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.161 176.300 -0.232 0.000 0.893 12 R CA 0.000 55.870 56.100 -0.384 0.000 0.921 12 R CB 0.000 30.057 30.300 -0.405 0.000 0.687 13 K N 0.482 120.761 120.400 -0.201 0.000 2.574 13 K HA 0.226 4.546 4.320 -0.000 0.000 0.215 13 K C -0.552 176.072 176.600 0.039 0.000 1.485 13 K CA -0.389 55.892 56.287 -0.010 0.000 1.006 13 K CB 0.922 33.491 32.500 0.114 0.000 1.254 13 K HN -0.066 nan 8.250 nan 0.000 0.580 14 Q N 0.634 120.462 119.800 0.047 0.000 2.729 14 Q HA -0.132 4.208 4.340 -0.000 0.000 0.184 14 Q C 0.387 176.458 176.000 0.118 0.000 1.453 14 Q CA 0.437 56.287 55.803 0.079 0.000 0.579 14 Q CB -1.147 27.608 28.738 0.029 0.000 0.717 14 Q HN 0.190 nan 8.270 nan 0.000 0.316 15 V N -0.137 119.871 119.914 0.156 0.000 3.307 15 V HA -0.020 4.100 4.120 -0.000 0.000 0.244 15 V C 1.481 177.628 176.094 0.089 0.000 1.196 15 V CA 0.922 63.294 62.300 0.120 0.000 1.132 15 V CB 0.360 32.257 31.823 0.125 0.000 0.875 15 V HN 0.840 nan 8.190 nan 0.000 0.468 16 S N 0.440 116.198 115.700 0.096 0.000 2.524 16 S HA -0.205 4.265 4.470 -0.000 0.000 0.249 16 S C 0.177 174.825 174.600 0.080 0.000 1.261 16 S CA 1.751 59.996 58.200 0.074 0.000 1.551 16 S CB -0.957 62.273 63.200 0.050 0.000 1.976 16 S HN 0.995 nan 8.310 nan 0.000 0.639 17 D N -1.118 119.330 120.400 0.080 0.000 2.400 17 D HA 0.518 5.158 4.640 -0.000 0.000 0.197 17 D C -0.123 176.206 176.300 0.048 0.000 1.295 17 D CA 0.139 54.182 54.000 0.072 0.000 0.878 17 D CB 0.637 41.469 40.800 0.053 0.000 1.659 17 D HN 0.334 nan 8.370 nan 0.000 0.546 18 G N 0.208 109.029 108.800 0.037 0.000 3.302 18 G HA2 0.813 4.773 3.960 -0.000 0.000 0.170 18 G HA3 0.813 4.773 3.960 -0.000 0.000 0.170 18 G C -0.565 174.311 174.900 -0.039 0.000 1.119 18 G CA -0.105 44.996 45.100 0.001 0.000 0.826 18 G HN 1.018 nan 8.290 nan 0.000 0.646 19 V N -3.468 116.398 119.914 -0.080 0.000 3.114 19 V HA 0.902 5.022 4.120 -0.000 0.000 0.308 19 V C -0.644 175.297 176.094 -0.254 0.000 1.168 19 V CA -0.793 61.399 62.300 -0.180 0.000 1.015 19 V CB 1.412 33.098 31.823 -0.227 0.000 1.050 19 V HN 1.663 nan 8.190 nan 0.000 0.433 20 A N 1.983 124.602 122.820 -0.335 0.000 2.311 20 A HA 0.780 5.100 4.320 -0.000 0.000 0.306 20 A C -0.490 176.902 177.584 -0.321 0.000 1.189 20 A CA -0.575 51.296 52.037 -0.277 0.000 0.791 20 A CB 0.426 19.278 19.000 -0.247 0.000 1.172 20 A HN 0.998 nan 8.150 nan 0.000 0.481 21 H N 1.864 120.912 119.070 -0.037 0.000 2.487 21 H HA 0.524 5.080 4.556 -0.000 0.000 0.333 21 H C -0.888 174.441 175.328 0.000 0.000 1.114 21 H CA -0.036 56.004 56.048 -0.014 0.000 1.310 21 H CB 1.670 31.431 29.762 -0.001 0.000 1.462 21 H HN 0.517 nan 8.280 nan 0.000 0.516 22 I N 2.203 122.841 120.570 0.112 0.000 2.468 22 I HA 0.024 4.194 4.170 -0.000 0.000 0.284 22 I C -0.203 175.963 176.117 0.082 0.000 1.038 22 I CA -0.444 60.900 61.300 0.074 0.000 1.083 22 I CB 1.300 39.307 38.000 0.012 0.000 1.223 22 I HN 0.521 nan 8.210 nan 0.000 0.443 23 H N 5.844 124.909 119.070 -0.007 0.000 2.923 23 H HA 0.455 5.011 4.556 -0.000 0.000 0.251 23 H C 0.422 175.724 175.328 -0.043 0.000 1.741 23 H CA -0.333 55.697 56.048 -0.031 0.000 1.387 23 H CB 0.582 30.320 29.762 -0.042 0.000 1.740 23 H HN 0.676 nan 8.280 nan 0.000 0.544 24 A N 3.661 126.399 122.820 -0.136 0.000 3.026 24 A HA 0.179 4.499 4.320 -0.000 0.000 0.272 24 A C 0.547 177.996 177.584 -0.226 0.000 1.782 24 A CA 0.016 51.966 52.037 -0.145 0.000 1.451 24 A CB -0.866 18.041 19.000 -0.155 0.000 1.081 24 A HN 0.607 nan 8.150 nan 0.000 0.611 25 S N 0.791 116.408 115.700 -0.138 0.000 2.537 25 S HA 0.418 4.887 4.470 -0.000 0.000 0.275 25 S C 0.612 175.190 174.600 -0.036 0.000 1.272 25 S CA -0.430 57.707 58.200 -0.105 0.000 1.050 25 S CB 0.079 63.300 63.200 0.035 0.000 0.961 25 S HN 0.393 nan 8.310 nan 0.000 0.496 26 F N 2.889 122.827 119.950 -0.020 0.000 2.323 26 F HA -0.118 4.409 4.527 -0.000 0.000 0.301 26 F C 2.064 177.862 175.800 -0.003 0.000 1.060 26 F CA 1.348 59.341 58.000 -0.012 0.000 1.398 26 F CB -0.333 38.659 39.000 -0.013 0.000 1.075 26 F HN 0.648 nan 8.300 nan 0.000 0.540 27 N N -1.530 117.278 118.700 0.180 0.000 2.510 27 N HA 0.034 4.774 4.740 -0.000 0.000 0.186 27 N C 0.247 175.807 175.510 0.084 0.000 1.051 27 N CA 0.268 53.387 53.050 0.116 0.000 0.877 27 N CB 0.293 38.837 38.487 0.095 0.000 1.183 27 N HN 0.274 nan 8.380 nan 0.000 0.443 28 N N -0.491 118.257 118.700 0.080 0.000 2.525 28 N HA 0.304 5.044 4.740 -0.000 0.000 0.270 28 N C -1.726 173.827 175.510 0.071 0.000 1.321 28 N CA -0.196 52.898 53.050 0.074 0.000 0.797 28 N CB 2.028 40.559 38.487 0.073 0.000 1.529 28 N HN -0.225 nan 8.380 nan 0.000 0.491 29 T N 1.677 116.275 114.554 0.073 0.000 2.928 29 T HA 0.447 4.797 4.350 -0.000 0.000 0.296 29 T C -0.525 174.228 174.700 0.089 0.000 1.000 29 T CA -0.544 61.600 62.100 0.073 0.000 0.989 29 T CB 0.712 69.606 68.868 0.044 0.000 1.005 29 T HN 0.480 nan 8.240 nan 0.000 0.442 30 I N 0.377 121.006 120.570 0.099 0.000 2.545 30 I HA 0.886 5.056 4.170 -0.000 0.000 0.292 30 I C -1.001 175.179 176.117 0.105 0.000 1.040 30 I CA -1.444 59.912 61.300 0.093 0.000 1.068 30 I CB 2.018 40.019 38.000 0.001 0.000 1.251 30 I HN 0.388 nan 8.210 nan 0.000 0.424 31 V N 2.215 122.207 119.914 0.131 0.000 2.459 31 V HA 0.607 4.727 4.120 -0.000 0.000 0.295 31 V C -0.020 176.173 176.094 0.165 0.000 1.029 31 V CA -0.310 62.058 62.300 0.113 0.000 0.874 31 V CB 1.104 32.964 31.823 0.062 0.000 0.985 31 V HN 0.845 nan 8.190 nan 0.000 0.438 32 T N 6.348 120.995 114.554 0.155 0.000 2.892 32 T HA 0.521 4.871 4.350 -0.000 0.000 0.311 32 T C -0.221 174.574 174.700 0.159 0.000 1.033 32 T CA -0.228 61.985 62.100 0.188 0.000 0.991 32 T CB 0.557 69.504 68.868 0.132 0.000 0.981 32 T HN 0.489 nan 8.240 nan 0.000 0.457 33 I N 3.656 124.270 120.570 0.073 0.000 2.416 33 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 33 I C 0.838 176.954 176.117 -0.002 0.000 1.051 33 I CA 0.015 61.310 61.300 -0.010 0.000 1.375 33 I CB 0.741 38.693 38.000 -0.080 0.000 1.407 33 I HN 0.554 nan 8.210 nan 0.000 0.516 34 T N 4.066 118.628 114.554 0.014 0.000 2.889 34 T HA 0.366 4.716 4.350 -0.000 0.000 0.315 34 T C -0.789 173.912 174.700 0.003 0.000 1.291 34 T CA -0.804 61.301 62.100 0.009 0.000 1.028 34 T CB 1.520 70.437 68.868 0.083 0.000 1.235 34 T HN 0.638 nan 8.240 nan 0.000 0.491 35 D N 1.885 122.279 120.400 -0.010 0.000 2.354 35 D HA 0.131 4.771 4.640 -0.000 0.000 0.238 35 D C 1.151 177.468 176.300 0.027 0.000 1.250 35 D CA -0.339 53.666 54.000 0.008 0.000 0.911 35 D CB 0.521 41.331 40.800 0.016 0.000 1.163 35 D HN 0.609 nan 8.370 nan 0.000 0.456 36 R N -0.424 120.090 120.500 0.023 0.000 2.377 36 R HA -0.106 4.234 4.340 -0.000 0.000 0.207 36 R C 1.496 177.816 176.300 0.034 0.000 1.075 36 R CA 0.726 56.841 56.100 0.025 0.000 1.035 36 R CB -0.143 30.168 30.300 0.018 0.000 0.857 36 R HN 0.495 nan 8.270 nan 0.000 0.475 37 Q N -1.086 118.734 119.800 0.033 0.000 2.134 37 Q HA 0.078 4.418 4.340 -0.000 0.000 0.195 37 Q C 1.678 177.698 176.000 0.033 0.000 0.958 37 Q CA 1.523 57.343 55.803 0.029 0.000 0.840 37 Q CB 0.359 29.112 28.738 0.025 0.000 0.918 37 Q HN 0.504 nan 8.270 nan 0.000 0.467 38 G N 0.333 109.157 108.800 0.041 0.000 2.813 38 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.194 38 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.194 38 G C -0.080 174.827 174.900 0.012 0.000 1.010 38 G CA -0.489 44.631 45.100 0.033 0.000 0.771 38 G HN 0.196 nan 8.290 nan 0.000 0.485 39 N N 2.374 121.082 118.700 0.013 0.000 2.423 39 N HA 0.406 5.146 4.740 -0.000 0.000 0.275 39 N C 0.751 176.262 175.510 0.001 0.000 1.283 39 N CA 0.894 53.949 53.050 0.008 0.000 0.932 39 N CB 1.148 39.645 38.487 0.016 0.000 1.185 39 N HN 0.756 nan 8.380 nan 0.000 0.483 40 A N 2.890 125.713 122.820 0.006 0.000 2.540 40 A HA 0.072 4.392 4.320 -0.000 0.000 0.239 40 A C 1.272 178.842 177.584 -0.024 0.000 1.061 40 A CA 0.073 52.120 52.037 0.017 0.000 0.758 40 A CB 0.168 19.204 19.000 0.061 0.000 0.991 40 A HN 0.782 nan 8.150 nan 0.000 0.502 41 L N 1.804 122.967 121.223 -0.101 0.000 2.537 41 L HA 0.411 4.751 4.340 -0.000 0.000 0.224 41 L C 1.129 177.885 176.870 -0.189 0.000 1.065 41 L CA 0.665 55.324 54.840 -0.303 0.000 0.860 41 L CB 0.130 41.806 42.059 -0.637 0.000 1.086 41 L HN 0.897 nan 8.230 nan 0.000 0.482 42 G N -0.802 107.959 108.800 -0.066 0.000 2.411 42 G HA2 0.360 4.320 3.960 -0.000 0.000 0.295 42 G HA3 0.360 4.320 3.960 -0.000 0.000 0.295 42 G C -2.390 172.542 174.900 0.053 0.000 1.542 42 G CA -0.590 44.472 45.100 -0.063 0.000 0.814 42 G HN 0.057 nan 8.290 nan 0.000 0.557 43 W N -0.371 120.915 121.300 -0.024 0.000 3.042 43 W HA 0.869 5.529 4.660 -0.000 0.000 0.342 43 W C -0.761 175.748 176.519 -0.016 0.000 1.240 43 W CA -1.086 56.245 57.345 -0.023 0.000 1.166 43 W CB 1.383 30.825 29.460 -0.029 0.000 1.469 43 W HN 1.575 nan 8.180 nan 0.000 0.579 44 A N 0.979 124.074 122.820 0.458 0.000 2.606 44 A HA 0.754 5.074 4.320 -0.000 0.000 0.293 44 A C -1.444 176.385 177.584 0.408 0.000 1.082 44 A CA -0.533 51.689 52.037 0.308 0.000 0.685 44 A CB 1.785 20.834 19.000 0.082 0.000 1.284 44 A HN 0.763 nan 8.150 nan 0.000 0.408 45 T N -0.588 114.153 114.554 0.313 0.000 2.956 45 T HA 0.553 4.903 4.350 -0.000 0.000 0.312 45 T C 0.975 175.765 174.700 0.151 0.000 1.151 45 T CA 0.531 62.760 62.100 0.214 0.000 1.024 45 T CB 1.363 70.352 68.868 0.201 0.000 1.140 45 T HN 1.887 nan 8.240 nan 0.000 0.473 46 A N 3.393 126.300 122.820 0.146 0.000 1.892 46 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 46 A C 2.350 180.069 177.584 0.226 0.000 1.188 46 A CA 2.549 54.715 52.037 0.215 0.000 0.631 46 A CB -1.446 17.668 19.000 0.190 0.000 0.822 46 A HN 1.170 nan 8.150 nan 0.000 0.447 47 G N -0.913 107.984 108.800 0.161 0.000 2.442 47 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.219 47 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.219 47 G C 1.433 176.382 174.900 0.082 0.000 1.141 47 G CA 1.309 46.489 45.100 0.133 0.000 0.763 47 G HN 0.776 nan 8.290 nan 0.000 0.554 48 G N -0.029 108.820 108.800 0.081 0.000 2.494 48 G HA2 0.056 4.016 3.960 -0.000 0.000 0.216 48 G HA3 0.056 4.016 3.960 -0.000 0.000 0.216 48 G C 1.615 176.484 174.900 -0.052 0.000 1.140 48 G CA 0.845 45.973 45.100 0.046 0.000 0.801 48 G HN 0.360 nan 8.290 nan 0.000 0.536 49 S N 0.764 116.407 115.700 -0.094 0.000 2.894 49 S HA 0.366 4.836 4.470 -0.000 0.000 0.231 49 S C 1.535 175.789 174.600 -0.577 0.000 0.971 49 S CA 0.708 58.752 58.200 -0.262 0.000 1.005 49 S CB -0.441 62.632 63.200 -0.212 0.000 0.799 49 S HN 1.051 nan 8.310 nan 0.000 0.527 50 G N 1.948 110.497 108.800 -0.418 0.000 2.938 50 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.234 50 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.234 50 G C -0.131 174.587 174.900 -0.303 0.000 1.707 50 G CA -0.443 44.388 45.100 -0.448 0.000 1.299 50 G HN 0.490 nan 8.290 nan 0.000 0.515 51 F N 3.022 122.974 119.950 0.002 0.000 2.647 51 F HA 0.594 5.121 4.527 -0.000 0.000 0.363 51 F C 0.888 176.697 175.800 0.016 0.000 1.130 51 F CA -0.490 57.520 58.000 0.016 0.000 1.351 51 F CB -0.079 38.936 39.000 0.025 0.000 1.026 51 F HN 0.515 nan 8.300 nan 0.000 0.607 52 R N 0.991 121.648 120.500 0.262 0.000 2.912 52 R HA 0.596 4.936 4.340 -0.000 0.000 0.262 52 R C 0.989 177.361 176.300 0.120 0.000 1.057 52 R CA -0.537 55.663 56.100 0.165 0.000 0.981 52 R CB 0.652 31.013 30.300 0.102 0.000 1.201 52 R HN 0.921 nan 8.270 nan 0.000 0.484 53 G N 0.939 109.791 108.800 0.087 0.000 2.693 53 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.354 53 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.354 53 G C 0.969 175.896 174.900 0.046 0.000 1.207 53 G CA 1.871 47.007 45.100 0.059 0.000 0.958 53 G HN 0.685 nan 8.290 nan 0.000 0.560 54 S N -0.139 115.584 115.700 0.038 0.000 2.462 54 S HA -0.050 4.420 4.470 -0.000 0.000 0.243 54 S C 1.982 176.586 174.600 0.007 0.000 1.003 54 S CA 1.940 60.153 58.200 0.023 0.000 0.970 54 S CB -0.003 63.212 63.200 0.024 0.000 0.762 54 S HN 0.573 nan 8.310 nan 0.000 0.510 55 R N 1.263 121.771 120.500 0.014 0.000 2.394 55 R HA 0.195 4.534 4.340 -0.000 0.000 0.220 55 R C 1.811 177.967 176.300 -0.239 0.000 0.887 55 R CA 0.799 56.863 56.100 -0.060 0.000 1.034 55 R CB 0.066 30.400 30.300 0.057 0.000 1.179 55 R HN 0.705 nan 8.270 nan 0.000 0.561 56 K N -0.884 119.493 120.400 -0.039 0.000 2.400 56 K HA 0.108 4.428 4.320 -0.000 0.000 0.194 56 K C 1.096 177.668 176.600 -0.046 0.000 1.033 56 K CA 0.900 57.196 56.287 0.015 0.000 1.021 56 K CB 0.161 32.788 32.500 0.212 0.000 0.808 56 K HN -0.185 nan 8.250 nan 0.000 0.505 57 S N 1.537 117.211 115.700 -0.044 0.000 2.618 57 S HA 0.063 4.533 4.470 -0.000 0.000 0.242 57 S C -0.096 174.487 174.600 -0.028 0.000 0.972 57 S CA -0.390 57.806 58.200 -0.006 0.000 1.004 57 S CB -0.302 62.919 63.200 0.036 0.000 0.778 57 S HN 0.532 nan 8.310 nan 0.000 0.459 58 T N -1.050 113.444 114.554 -0.101 0.000 2.952 58 T HA 0.513 4.863 4.350 -0.000 0.000 0.286 58 T C -1.730 172.944 174.700 -0.044 0.000 1.024 58 T CA -1.714 60.344 62.100 -0.070 0.000 1.029 58 T CB 1.451 70.260 68.868 -0.098 0.000 1.094 58 T HN -0.081 nan 8.240 nan 0.000 0.515 59 P HA -0.097 nan 4.420 nan 0.000 0.217 59 P C 1.431 178.789 177.300 0.097 0.000 1.150 59 P CA 0.985 64.111 63.100 0.042 0.000 0.832 59 P CB -0.097 31.632 31.700 0.049 0.000 0.787 60 F N 1.266 121.172 119.950 -0.074 0.000 2.134 60 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 60 F C 2.333 178.124 175.800 -0.016 0.000 1.097 60 F CA 1.257 59.230 58.000 -0.045 0.000 1.264 60 F CB -0.385 38.571 39.000 -0.075 0.000 1.001 60 F HN -0.070 nan 8.300 nan 0.000 0.479 61 A N 0.970 123.614 122.820 -0.293 0.000 1.869 61 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 61 A C 2.373 179.953 177.584 -0.007 0.000 1.203 61 A CA 2.434 54.311 52.037 -0.267 0.000 0.638 61 A CB -1.716 17.115 19.000 -0.283 0.000 0.831 61 A HN 0.562 nan 8.150 nan 0.000 0.450 62 A N -1.245 121.574 122.820 -0.003 0.000 1.940 62 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 62 A C 2.179 179.777 177.584 0.024 0.000 1.176 62 A CA 2.040 54.094 52.037 0.028 0.000 0.631 62 A CB -0.612 18.402 19.000 0.024 0.000 0.814 62 A HN 0.736 nan 8.150 nan 0.000 0.446 63 Q N -0.637 119.176 119.800 0.021 0.000 1.975 63 Q HA -0.166 4.174 4.340 -0.000 0.000 0.205 63 Q C 1.990 177.997 176.000 0.011 0.000 0.990 63 Q CA 2.299 58.134 55.803 0.053 0.000 0.845 63 Q CB -0.435 28.405 28.738 0.170 0.000 0.913 63 Q HN 0.388 nan 8.270 nan 0.000 0.420 64 V N 0.459 120.315 119.914 -0.096 0.000 2.688 64 V HA -0.244 3.876 4.120 -0.000 0.000 0.256 64 V C 1.862 177.932 176.094 -0.040 0.000 1.084 64 V CA 1.937 64.182 62.300 -0.092 0.000 1.103 64 V CB -0.552 31.131 31.823 -0.233 0.000 0.688 64 V HN 0.545 nan 8.190 nan 0.000 0.480 65 A N -0.354 122.464 122.820 -0.004 0.000 1.843 65 A HA 0.134 4.454 4.320 -0.000 0.000 0.213 65 A C 2.445 180.047 177.584 0.029 0.000 1.202 65 A CA 1.560 53.612 52.037 0.025 0.000 0.607 65 A CB -1.088 17.953 19.000 0.067 0.000 0.847 65 A HN 0.711 nan 8.150 nan 0.000 0.445 66 A N 1.066 123.904 122.820 0.030 0.000 1.892 66 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 66 A C 1.975 179.575 177.584 0.027 0.000 1.188 66 A CA 2.085 54.133 52.037 0.020 0.000 0.631 66 A CB -0.903 18.104 19.000 0.011 0.000 0.822 66 A HN 0.785 nan 8.150 nan 0.000 0.447 67 E N -0.584 119.642 120.200 0.044 0.000 2.153 67 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 67 E C 2.091 178.724 176.600 0.055 0.000 0.988 67 E CA 1.298 57.739 56.400 0.070 0.000 0.811 67 E CB -0.295 29.448 29.700 0.071 0.000 0.746 67 E HN 0.594 nan 8.360 nan 0.000 0.466 68 R N 0.027 120.541 120.500 0.022 0.000 2.148 68 R HA 0.003 4.343 4.340 -0.000 0.000 0.223 68 R C 2.209 178.503 176.300 -0.010 0.000 1.088 68 R CA 1.012 57.110 56.100 -0.004 0.000 0.985 68 R CB -0.389 29.891 30.300 -0.032 0.000 0.880 68 R HN 0.341 nan 8.270 nan 0.000 0.451 69 C N -0.256 119.046 119.300 0.004 0.000 2.446 69 C HA 0.141 4.601 4.460 -0.000 0.000 0.279 69 C C 2.602 177.608 174.990 0.027 0.000 1.366 69 C CA 0.750 59.764 59.018 -0.006 0.000 1.763 69 C CB -0.720 27.026 27.740 0.011 0.000 1.929 69 C HN 0.616 nan 8.230 nan 0.000 0.509 70 A N -0.108 122.765 122.820 0.088 0.000 1.874 70 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 70 A C 1.867 179.547 177.584 0.160 0.000 1.189 70 A CA 1.801 53.974 52.037 0.227 0.000 0.615 70 A CB -0.858 18.394 19.000 0.419 0.000 0.830 70 A HN 0.556 nan 8.150 nan 0.000 0.443 71 D N -0.408 120.046 120.400 0.090 0.000 2.407 71 D HA 0.127 4.767 4.640 -0.000 0.000 0.234 71 D C 1.267 177.586 176.300 0.031 0.000 1.029 71 D CA 0.967 54.996 54.000 0.049 0.000 0.937 71 D CB -0.022 40.791 40.800 0.022 0.000 0.882 71 D HN 0.345 nan 8.370 nan 0.000 0.531 72 A N -0.925 121.917 122.820 0.037 0.000 2.074 72 A HA 0.159 4.479 4.320 -0.000 0.000 0.200 72 A C 1.937 179.578 177.584 0.096 0.000 1.335 72 A CA 0.601 52.648 52.037 0.017 0.000 0.922 72 A CB 0.213 19.170 19.000 -0.072 0.000 0.972 72 A HN 0.202 nan 8.150 nan 0.000 0.475 73 V N -3.046 116.939 119.914 0.119 0.000 3.379 73 V HA 0.218 4.338 4.120 -0.000 0.000 0.249 73 V C 1.703 177.968 176.094 0.286 0.000 1.184 73 V CA 1.213 63.617 62.300 0.173 0.000 1.106 73 V CB -0.536 31.288 31.823 0.002 0.000 0.826 73 V HN 0.297 nan 8.190 nan 0.000 0.465 74 K N 0.785 121.328 120.400 0.239 0.000 2.286 74 K HA -0.147 4.173 4.320 -0.000 0.000 0.203 74 K C 1.680 178.360 176.600 0.134 0.000 1.045 74 K CA 1.591 57.981 56.287 0.172 0.000 0.935 74 K CB -0.045 32.495 32.500 0.068 0.000 0.737 74 K HN 0.571 nan 8.250 nan 0.000 0.460 75 E N -0.436 119.857 120.200 0.156 0.000 2.526 75 E HA -0.153 4.197 4.350 -0.000 0.000 0.198 75 E C 0.488 177.111 176.600 0.037 0.000 1.091 75 E CA 0.737 57.180 56.400 0.071 0.000 0.880 75 E CB -0.183 29.541 29.700 0.040 0.000 0.873 75 E HN 0.425 nan 8.360 nan 0.000 0.527 76 Y N 0.339 120.653 120.300 0.024 0.000 2.458 76 Y HA 0.283 4.833 4.550 -0.000 0.000 0.256 76 Y C 1.483 177.397 175.900 0.023 0.000 1.159 76 Y CA 0.244 58.361 58.100 0.028 0.000 1.261 76 Y CB 0.638 39.126 38.460 0.046 0.000 1.119 76 Y HN 0.167 nan 8.280 nan 0.000 0.524 77 G N 1.086 109.957 108.800 0.119 0.000 2.225 77 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.264 77 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.264 77 G C -0.071 174.877 174.900 0.080 0.000 1.060 77 G CA -0.134 45.003 45.100 0.061 0.000 0.833 77 G HN 0.120 nan 8.290 nan 0.000 0.498 78 I N -0.418 120.218 120.570 0.110 0.000 2.575 78 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 78 I C 1.115 177.257 176.117 0.042 0.000 1.085 78 I CA 0.080 61.461 61.300 0.134 0.000 1.403 78 I CB 1.328 39.502 38.000 0.290 0.000 1.409 78 I HN 0.091 nan 8.210 nan 0.000 0.557 79 K N 4.025 124.468 120.400 0.072 0.000 2.418 79 K HA 0.190 4.510 4.320 -0.000 0.000 0.208 79 K C 0.055 176.713 176.600 0.096 0.000 1.261 79 K CA 0.394 56.696 56.287 0.026 0.000 0.874 79 K CB -0.061 32.452 32.500 0.021 0.000 1.451 79 K HN 0.571 nan 8.250 nan 0.000 0.466 80 N N 1.165 119.938 118.700 0.121 0.000 2.457 80 N HA 0.685 5.425 4.740 -0.000 0.000 0.290 80 N C -0.714 174.880 175.510 0.140 0.000 1.232 80 N CA -0.893 52.234 53.050 0.130 0.000 0.852 80 N CB 1.705 40.234 38.487 0.070 0.000 1.313 80 N HN 0.108 nan 8.380 nan 0.000 0.522 81 L N -3.640 117.634 121.223 0.086 0.000 2.830 81 L HA 0.517 4.857 4.340 -0.000 0.000 0.259 81 L C -1.457 175.389 176.870 -0.039 0.000 0.926 81 L CA -0.919 53.927 54.840 0.010 0.000 0.993 81 L CB 1.440 43.477 42.059 -0.038 0.000 1.589 81 L HN 0.459 nan 8.230 nan 0.000 0.460 82 E N 1.742 121.904 120.200 -0.064 0.000 2.369 82 E HA 0.612 4.962 4.350 -0.000 0.000 0.255 82 E C -0.941 175.580 176.600 -0.132 0.000 1.172 82 E CA -0.773 55.580 56.400 -0.078 0.000 0.932 82 E CB 2.228 31.885 29.700 -0.071 0.000 1.040 82 E HN 0.460 nan 8.360 nan 0.000 0.454 83 V N 1.959 121.802 119.914 -0.118 0.000 2.540 83 V HA 0.285 4.405 4.120 -0.000 0.000 0.302 83 V C -0.744 175.271 176.094 -0.131 0.000 1.035 83 V CA -0.718 61.498 62.300 -0.139 0.000 0.873 83 V CB 1.537 33.303 31.823 -0.095 0.000 0.992 83 V HN 0.578 nan 8.190 nan 0.000 0.428 84 M N 5.547 125.045 119.600 -0.170 0.000 2.027 84 M HA 0.482 4.962 4.480 -0.000 0.000 0.329 84 M C -0.844 175.439 176.300 -0.028 0.000 0.971 84 M CA -0.091 55.153 55.300 -0.094 0.000 0.933 84 M CB 1.299 33.835 32.600 -0.105 0.000 1.392 84 M HN 0.423 nan 8.290 nan 0.000 0.394 85 V N 4.503 124.399 119.914 -0.029 0.000 2.439 85 V HA 0.673 4.793 4.120 -0.000 0.000 0.282 85 V C -0.385 175.686 176.094 -0.038 0.000 1.039 85 V CA -0.713 61.568 62.300 -0.031 0.000 0.913 85 V CB 1.433 33.230 31.823 -0.043 0.000 0.983 85 V HN 0.764 nan 8.190 nan 0.000 0.460 86 K N 2.843 123.206 120.400 -0.062 0.000 2.535 86 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 86 K C -0.367 176.122 176.600 -0.185 0.000 0.942 86 K CA -0.327 55.899 56.287 -0.101 0.000 0.798 86 K CB 2.176 34.629 32.500 -0.080 0.000 1.267 86 K HN 1.395 nan 8.250 nan 0.000 0.434 87 G N 2.616 111.303 108.800 -0.188 0.000 2.675 87 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.686 87 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.686 87 G C -2.835 171.897 174.900 -0.280 0.000 1.215 87 G CA -0.518 44.428 45.100 -0.256 0.000 0.777 87 G HN 0.528 nan 8.290 nan 0.000 0.638 88 P HA 0.534 nan 4.420 nan 0.000 0.330 88 P C 1.247 178.195 177.300 -0.586 0.000 1.414 88 P CA 1.371 64.175 63.100 -0.493 0.000 0.878 88 P CB -0.145 31.167 31.700 -0.648 0.000 2.176 89 G N 0.066 108.370 108.800 -0.826 0.000 2.939 89 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.278 89 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.278 89 G C -2.410 172.401 174.900 -0.148 0.000 1.487 89 G CA -0.170 44.681 45.100 -0.415 0.000 0.935 89 G HN 0.601 nan 8.290 nan 0.000 0.553 90 P HA 0.340 nan 4.420 nan 0.000 0.282 90 P C 1.195 178.477 177.300 -0.030 0.000 1.286 90 P CA 1.399 64.490 63.100 -0.015 0.000 0.777 90 P CB -0.063 31.645 31.700 0.014 0.000 1.184 91 G N -0.255 108.540 108.800 -0.010 0.000 2.180 91 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.263 91 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.263 91 G C 1.223 176.109 174.900 -0.022 0.000 0.989 91 G CA 0.879 45.976 45.100 -0.005 0.000 0.692 91 G HN 0.694 nan 8.290 nan 0.000 0.526 92 R N -0.071 120.405 120.500 -0.041 0.000 2.075 92 R HA 0.148 4.488 4.340 -0.000 0.000 0.226 92 R C 2.230 178.509 176.300 -0.035 0.000 1.114 92 R CA 1.938 58.005 56.100 -0.056 0.000 0.972 92 R CB -0.152 30.101 30.300 -0.079 0.000 0.869 92 R HN 0.544 nan 8.270 nan 0.000 0.437 93 E N -0.984 119.204 120.200 -0.020 0.000 2.290 93 E HA -0.016 4.334 4.350 -0.000 0.000 0.199 93 E C 1.681 178.283 176.600 0.004 0.000 0.912 93 E CA 0.533 56.927 56.400 -0.010 0.000 0.924 93 E CB 0.413 30.110 29.700 -0.006 0.000 0.901 93 E HN 0.236 nan 8.360 nan 0.000 0.487 94 S N 0.653 116.361 115.700 0.014 0.000 2.368 94 S HA -0.284 4.186 4.470 -0.000 0.000 0.226 94 S C 2.215 176.834 174.600 0.032 0.000 1.044 94 S CA 2.328 60.548 58.200 0.034 0.000 1.062 94 S CB -0.654 62.575 63.200 0.048 0.000 0.931 94 S HN 0.323 nan 8.310 nan 0.000 0.440 95 T N 1.246 115.811 114.554 0.018 0.000 2.665 95 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 95 T C 1.753 176.451 174.700 -0.002 0.000 1.035 95 T CA 1.910 64.016 62.100 0.010 0.000 1.151 95 T CB -0.709 68.159 68.868 0.000 0.000 0.862 95 T HN 0.542 nan 8.240 nan 0.000 0.438 96 I N 0.636 121.200 120.570 -0.010 0.000 2.099 96 I HA -0.215 3.955 4.170 -0.000 0.000 0.239 96 I C 3.033 179.153 176.117 0.004 0.000 1.066 96 I CA 1.417 62.707 61.300 -0.018 0.000 1.324 96 I CB -0.484 37.505 38.000 -0.018 0.000 1.037 96 I HN 0.170 nan 8.210 nan 0.000 0.401 97 R N 1.211 121.722 120.500 0.019 0.000 2.122 97 R HA -0.226 4.114 4.340 -0.000 0.000 0.236 97 R C 2.394 178.725 176.300 0.051 0.000 1.129 97 R CA 1.994 58.115 56.100 0.034 0.000 0.925 97 R CB -1.438 28.884 30.300 0.037 0.000 0.850 97 R HN 0.463 nan 8.270 nan 0.000 0.431 98 A N 1.251 124.105 122.820 0.057 0.000 1.917 98 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 98 A C 2.332 179.969 177.584 0.089 0.000 1.182 98 A CA 1.458 53.541 52.037 0.076 0.000 0.633 98 A CB -0.643 18.403 19.000 0.076 0.000 0.819 98 A HN 0.196 nan 8.150 nan 0.000 0.448 99 L N 0.955 122.209 121.223 0.052 0.000 1.955 99 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 99 L C 2.456 179.426 176.870 0.166 0.000 1.072 99 L CA 2.512 57.371 54.840 0.032 0.000 0.755 99 L CB -0.825 41.169 42.059 -0.108 0.000 0.888 99 L HN 0.673 nan 8.230 nan 0.000 0.432 100 N N -0.165 118.600 118.700 0.109 0.000 2.120 100 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 100 N C 1.648 177.238 175.510 0.134 0.000 1.024 100 N CA 1.540 54.671 53.050 0.136 0.000 0.852 100 N CB -0.049 38.482 38.487 0.074 0.000 1.003 100 N HN 0.396 nan 8.380 nan 0.000 0.424 101 A N 0.348 123.231 122.820 0.105 0.000 2.178 101 A HA 0.134 4.454 4.320 -0.000 0.000 0.218 101 A C 2.016 179.656 177.584 0.093 0.000 1.157 101 A CA 1.324 53.412 52.037 0.084 0.000 0.689 101 A CB -0.574 18.469 19.000 0.073 0.000 0.787 101 A HN 0.510 nan 8.150 nan 0.000 0.465 102 A N -1.991 120.920 122.820 0.152 0.000 2.278 102 A HA 0.442 4.762 4.320 -0.000 0.000 0.212 102 A C 1.736 179.330 177.584 0.018 0.000 1.213 102 A CA 1.075 53.194 52.037 0.136 0.000 0.840 102 A CB -0.770 18.406 19.000 0.293 0.000 0.866 102 A HN 1.729 nan 8.150 nan 0.000 0.489 103 G N -1.436 107.383 108.800 0.031 0.000 2.234 103 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.235 103 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.235 103 G C 0.092 174.963 174.900 -0.049 0.000 0.997 103 G CA -0.088 44.983 45.100 -0.048 0.000 0.623 103 G HN 0.342 nan 8.290 nan 0.000 0.514 104 F N 1.899 121.855 119.950 0.009 0.000 2.569 104 F HA 0.320 4.847 4.527 -0.000 0.000 0.395 104 F C 1.347 177.149 175.800 0.004 0.000 1.028 104 F CA 0.397 58.401 58.000 0.006 0.000 1.158 104 F CB 0.521 39.523 39.000 0.004 0.000 1.023 104 F HN 0.184 nan 8.300 nan 0.000 0.547 105 R N 5.413 126.010 120.500 0.162 0.000 2.459 105 R HA 0.237 4.577 4.340 -0.000 0.000 0.301 105 R C -0.249 176.113 176.300 0.103 0.000 1.286 105 R CA -0.060 56.100 56.100 0.099 0.000 1.046 105 R CB -0.681 29.655 30.300 0.060 0.000 1.071 105 R HN 0.694 nan 8.270 nan 0.000 0.512 106 I N 2.711 123.334 120.570 0.088 0.000 3.112 106 I HA -0.029 4.141 4.170 -0.000 0.000 0.284 106 I C 0.952 177.087 176.117 0.031 0.000 1.227 106 I CA 1.292 62.623 61.300 0.051 0.000 1.369 106 I CB 0.890 38.910 38.000 0.034 0.000 1.376 106 I HN 0.981 nan 8.210 nan 0.000 0.608 107 T N 0.556 115.118 114.554 0.013 0.000 3.631 107 T HA 0.309 4.659 4.350 -0.000 0.000 0.264 107 T C -0.199 174.499 174.700 -0.002 0.000 0.974 107 T CA -0.477 61.628 62.100 0.008 0.000 1.143 107 T CB -0.042 68.831 68.868 0.009 0.000 1.149 107 T HN 0.494 nan 8.240 nan 0.000 0.410 108 N N 0.651 119.344 118.700 -0.013 0.000 2.314 108 N HA 0.697 5.437 4.740 -0.000 0.000 0.294 108 N C -1.619 173.873 175.510 -0.030 0.000 1.029 108 N CA -0.531 52.508 53.050 -0.018 0.000 0.845 108 N CB 2.148 40.624 38.487 -0.018 0.000 1.321 108 N HN 0.440 nan 8.380 nan 0.000 0.481 109 I N 1.432 121.987 120.570 -0.025 0.000 2.420 109 I HA 0.317 4.487 4.170 -0.000 0.000 0.282 109 I C -0.322 175.780 176.117 -0.026 0.000 1.019 109 I CA -0.607 60.674 61.300 -0.031 0.000 1.130 109 I CB 1.173 39.158 38.000 -0.025 0.000 1.262 109 I HN 0.510 nan 8.210 nan 0.000 0.454 110 T N 0.459 114.995 114.554 -0.030 0.000 2.861 110 T HA 0.376 4.726 4.350 -0.000 0.000 0.287 110 T C -0.743 173.944 174.700 -0.021 0.000 1.003 110 T CA -0.837 61.250 62.100 -0.021 0.000 0.977 110 T CB 2.117 70.976 68.868 -0.016 0.000 0.996 110 T HN 0.349 nan 8.240 nan 0.000 0.448 111 D N 2.136 122.525 120.400 -0.018 0.000 2.317 111 D HA 0.314 4.954 4.640 -0.000 0.000 0.252 111 D C 1.111 177.403 176.300 -0.013 0.000 1.174 111 D CA -0.458 53.530 54.000 -0.020 0.000 0.866 111 D CB 0.996 41.782 40.800 -0.023 0.000 1.127 111 D HN 0.552 nan 8.370 nan 0.000 0.467 112 V N 1.089 120.997 119.914 -0.011 0.000 3.214 112 V HA 0.285 4.405 4.120 -0.000 0.000 0.330 112 V C 0.609 176.691 176.094 -0.018 0.000 1.403 112 V CA -0.514 61.784 62.300 -0.003 0.000 1.143 112 V CB -0.460 31.376 31.823 0.021 0.000 1.098 112 V HN 0.413 nan 8.190 nan 0.000 0.463 113 T N 5.695 120.228 114.554 -0.035 0.000 2.905 113 T HA 0.159 4.509 4.350 -0.000 0.000 0.299 113 T C -1.959 172.717 174.700 -0.041 0.000 1.024 113 T CA 0.269 62.337 62.100 -0.054 0.000 1.151 113 T CB 0.495 69.325 68.868 -0.063 0.000 0.987 113 T HN 0.534 nan 8.240 nan 0.000 0.535 114 P HA 0.251 nan 4.420 nan 0.000 0.271 114 P C -0.988 176.290 177.300 -0.037 0.000 1.226 114 P CA -0.431 62.644 63.100 -0.043 0.000 0.765 114 P CB 0.191 31.866 31.700 -0.042 0.000 0.835 115 I N 2.920 123.466 120.570 -0.041 0.000 2.595 115 I HA 0.344 4.514 4.170 -0.000 0.000 0.276 115 I C -2.331 173.749 176.117 -0.062 0.000 1.109 115 I CA -2.747 58.541 61.300 -0.018 0.000 1.084 115 I CB 0.714 38.728 38.000 0.024 0.000 1.206 115 I HN 0.126 nan 8.210 nan 0.000 0.486 116 P HA 0.192 nan 4.420 nan 0.000 0.271 116 P C -0.374 176.920 177.300 -0.011 0.000 1.216 116 P CA 0.022 63.049 63.100 -0.122 0.000 0.771 116 P CB 0.623 32.286 31.700 -0.062 0.000 0.864 117 H N 2.348 121.417 119.070 -0.001 0.000 3.332 117 H HA 0.145 4.701 4.556 -0.000 0.000 0.235 117 H C 0.417 175.745 175.328 -0.000 0.000 1.633 117 H CA -0.193 55.855 56.048 -0.001 0.000 1.288 117 H CB -1.485 28.276 29.762 -0.001 0.000 1.547 117 H HN 0.567 nan 8.280 nan 0.000 0.622 118 N N 0.158 118.914 118.700 0.094 0.000 2.606 118 N HA -0.120 4.620 4.740 -0.000 0.000 0.274 118 N C 0.354 175.884 175.510 0.034 0.000 1.242 118 N CA 0.461 53.542 53.050 0.052 0.000 0.648 118 N CB -0.512 38.006 38.487 0.051 0.000 0.904 118 N HN 0.680 nan 8.380 nan 0.000 0.550 119 G N 0.661 109.470 108.800 0.014 0.000 2.665 119 G HA2 0.266 4.226 3.960 -0.000 0.000 0.204 119 G HA3 0.266 4.226 3.960 -0.000 0.000 0.204 119 G C 0.417 175.318 174.900 0.002 0.000 1.883 119 G CA 0.263 45.365 45.100 0.004 0.000 0.734 119 G HN 0.562 nan 8.290 nan 0.000 0.811 120 C N 1.030 120.328 119.300 -0.003 0.000 2.775 120 C HA 0.436 4.896 4.460 -0.000 0.000 0.391 120 C C 0.994 175.986 174.990 0.002 0.000 1.295 120 C CA -0.190 58.827 59.018 -0.002 0.000 2.119 120 C CB -0.064 27.673 27.740 -0.005 0.000 2.705 120 C HN 0.483 nan 8.230 nan 0.000 0.710 121 R N 2.921 123.422 120.500 0.002 0.000 2.198 121 R HA 0.273 4.612 4.340 -0.000 0.000 0.339 121 R C -1.983 174.320 176.300 0.004 0.000 1.020 121 R CA -0.751 55.352 56.100 0.004 0.000 0.864 121 R CB 0.576 30.878 30.300 0.003 0.000 1.105 121 R HN 0.660 nan 8.270 nan 0.000 0.463 122 P HA 0.129 nan 4.420 nan 0.000 0.267 122 P C -2.508 174.795 177.300 0.005 0.000 1.200 122 P CA -0.879 62.225 63.100 0.007 0.000 0.772 122 P CB 0.102 31.808 31.700 0.010 0.000 0.855 123 P HA 0.121 nan 4.420 nan 0.000 0.275 123 P C 0.712 178.012 177.300 0.000 0.000 1.227 123 P CA -0.260 62.842 63.100 0.003 0.000 0.781 123 P CB 1.375 33.077 31.700 0.004 0.000 0.906 124 K N 1.850 122.249 120.400 -0.001 0.000 1.971 124 K HA -0.135 4.185 4.320 -0.000 0.000 0.221 124 K C 0.806 177.402 176.600 -0.007 0.000 1.050 124 K CA 1.088 57.373 56.287 -0.004 0.000 0.967 124 K CB -0.432 32.065 32.500 -0.004 0.000 0.733 124 K HN 0.509 nan 8.250 nan 0.000 0.445 125 K N -0.524 119.872 120.400 -0.007 0.000 1.662 125 K HA -0.202 4.118 4.320 -0.000 0.000 0.637 125 K C -0.887 175.703 176.600 -0.016 0.000 1.779 125 K CA 0.757 57.038 56.287 -0.010 0.000 1.097 125 K CB -0.277 32.217 32.500 -0.010 0.000 1.876 125 K HN 0.337 nan 8.250 nan 0.000 0.629 126 R N 0.529 121.017 120.500 -0.021 0.000 2.582 126 R HA -0.231 4.109 4.340 -0.000 0.000 0.225 126 R C 0.170 176.456 176.300 -0.023 0.000 1.110 126 R CA 0.995 57.079 56.100 -0.027 0.000 1.084 126 R CB -0.858 29.417 30.300 -0.040 0.000 2.842 126 R HN 0.578 nan 8.270 nan 0.000 0.411 127 R N 1.920 122.408 120.500 -0.020 0.000 2.837 127 R HA 0.249 4.589 4.340 -0.000 0.000 0.245 127 R C -0.846 175.445 176.300 -0.015 0.000 1.712 127 R CA -0.178 55.912 56.100 -0.016 0.000 1.539 127 R CB 0.593 30.886 30.300 -0.012 0.000 1.490 127 R HN 0.418 nan 8.270 nan 0.000 0.667 128 V N 0.000 119.903 119.914 -0.018 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 128 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556