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 2qbd_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 0.000 176.159 176.300 -0.234 0.000 0.893 12 R CA 0.000 55.869 56.100 -0.385 0.000 0.921 12 R CB 0.000 30.056 30.300 -0.407 0.000 0.687 13 K N 0.469 120.745 120.400 -0.206 0.000 2.544 13 K HA 0.226 4.546 4.320 -0.000 0.000 0.213 13 K C -0.546 176.076 176.600 0.037 0.000 1.392 13 K CA -0.373 55.907 56.287 -0.012 0.000 0.980 13 K CB 0.920 33.488 32.500 0.113 0.000 1.177 13 K HN -0.067 nan 8.250 nan 0.000 0.570 14 Q N 0.630 120.458 119.800 0.046 0.000 2.729 14 Q HA -0.131 4.209 4.340 -0.000 0.000 0.184 14 Q C 0.382 176.452 176.000 0.117 0.000 1.453 14 Q CA 0.431 56.281 55.803 0.078 0.000 0.579 14 Q CB -1.182 27.573 28.738 0.028 0.000 0.717 14 Q HN 0.189 nan 8.270 nan 0.000 0.316 15 V N -0.197 119.811 119.914 0.156 0.000 3.307 15 V HA -0.017 4.103 4.120 -0.000 0.000 0.244 15 V C 1.496 177.643 176.094 0.089 0.000 1.196 15 V CA 0.917 63.289 62.300 0.120 0.000 1.132 15 V CB 0.361 32.259 31.823 0.125 0.000 0.875 15 V HN 0.835 nan 8.190 nan 0.000 0.468 16 S N 0.434 116.192 115.700 0.096 0.000 2.524 16 S HA -0.206 4.264 4.470 -0.000 0.000 0.249 16 S C 0.182 174.830 174.600 0.081 0.000 1.261 16 S CA 1.769 60.014 58.200 0.075 0.000 1.551 16 S CB -0.937 62.294 63.200 0.051 0.000 1.976 16 S HN 0.997 nan 8.310 nan 0.000 0.639 17 D N -1.128 119.320 120.400 0.080 0.000 2.400 17 D HA 0.518 5.158 4.640 -0.000 0.000 0.197 17 D C -0.112 176.216 176.300 0.048 0.000 1.295 17 D CA 0.140 54.183 54.000 0.071 0.000 0.878 17 D CB 0.641 41.473 40.800 0.053 0.000 1.659 17 D HN 0.331 nan 8.370 nan 0.000 0.546 18 G N 0.248 109.070 108.800 0.035 0.000 3.302 18 G HA2 0.812 4.772 3.960 -0.000 0.000 0.170 18 G HA3 0.812 4.772 3.960 -0.000 0.000 0.170 18 G C -0.552 174.325 174.900 -0.039 0.000 1.119 18 G CA -0.083 45.018 45.100 0.001 0.000 0.826 18 G HN 1.030 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 0.899 5.019 4.120 -0.000 0.000 0.308 19 V C -0.683 175.260 176.094 -0.251 0.000 1.168 19 V CA -0.781 61.413 62.300 -0.178 0.000 1.015 19 V CB 1.398 33.088 31.823 -0.223 0.000 1.050 19 V HN 1.659 nan 8.190 nan 0.000 0.433 20 A N 2.005 124.625 122.820 -0.333 0.000 2.311 20 A HA 0.792 5.112 4.320 -0.000 0.000 0.306 20 A C -0.504 176.886 177.584 -0.324 0.000 1.189 20 A CA -0.574 51.297 52.037 -0.276 0.000 0.791 20 A CB 0.464 19.316 19.000 -0.247 0.000 1.172 20 A HN 1.001 nan 8.150 nan 0.000 0.481 21 H N 1.849 120.896 119.070 -0.038 0.000 2.467 21 H HA 0.533 5.089 4.556 -0.000 0.000 0.331 21 H C -0.905 174.423 175.328 -0.000 0.000 1.120 21 H CA -0.066 55.973 56.048 -0.014 0.000 1.270 21 H CB 1.690 31.451 29.762 -0.002 0.000 1.466 21 H HN 0.519 nan 8.280 nan 0.000 0.504 22 I N 2.183 122.821 120.570 0.113 0.000 2.468 22 I HA 0.025 4.195 4.170 -0.000 0.000 0.284 22 I C -0.212 175.955 176.117 0.083 0.000 1.038 22 I CA -0.449 60.895 61.300 0.074 0.000 1.083 22 I CB 1.312 39.319 38.000 0.012 0.000 1.223 22 I HN 0.518 nan 8.210 nan 0.000 0.443 23 H N 5.836 124.901 119.070 -0.008 0.000 2.820 23 H HA 0.457 5.013 4.556 -0.000 0.000 0.248 23 H C 0.414 175.715 175.328 -0.044 0.000 1.714 23 H CA -0.339 55.690 56.048 -0.032 0.000 1.334 23 H CB 0.578 30.315 29.762 -0.042 0.000 1.693 23 H HN 0.677 nan 8.280 nan 0.000 0.548 24 A N 3.645 126.383 122.820 -0.137 0.000 2.981 24 A HA 0.186 4.506 4.320 -0.000 0.000 0.280 24 A C 0.539 177.985 177.584 -0.229 0.000 1.743 24 A CA 0.018 51.967 52.037 -0.147 0.000 1.430 24 A CB -0.865 18.042 19.000 -0.156 0.000 1.085 24 A HN 0.608 nan 8.150 nan 0.000 0.597 25 S N 0.802 116.416 115.700 -0.143 0.000 2.537 25 S HA 0.430 4.900 4.470 -0.000 0.000 0.275 25 S C 0.601 175.176 174.600 -0.041 0.000 1.272 25 S CA -0.432 57.701 58.200 -0.111 0.000 1.050 25 S CB 0.109 63.325 63.200 0.026 0.000 0.961 25 S HN 0.390 nan 8.310 nan 0.000 0.496 26 F N 2.794 122.731 119.950 -0.022 0.000 2.323 26 F HA -0.113 4.414 4.527 -0.000 0.000 0.301 26 F C 2.073 177.871 175.800 -0.004 0.000 1.060 26 F CA 1.334 59.325 58.000 -0.014 0.000 1.398 26 F CB -0.334 38.658 39.000 -0.014 0.000 1.075 26 F HN 0.648 nan 8.300 nan 0.000 0.540 27 N N -1.522 117.285 118.700 0.178 0.000 2.510 27 N HA 0.032 4.772 4.740 -0.000 0.000 0.186 27 N C 0.262 175.822 175.510 0.083 0.000 1.051 27 N CA 0.269 53.388 53.050 0.115 0.000 0.877 27 N CB 0.297 38.840 38.487 0.094 0.000 1.183 27 N HN 0.276 nan 8.380 nan 0.000 0.443 28 N N -0.506 118.241 118.700 0.078 0.000 2.525 28 N HA 0.305 5.045 4.740 -0.000 0.000 0.270 28 N C -1.727 173.825 175.510 0.069 0.000 1.321 28 N CA -0.199 52.895 53.050 0.073 0.000 0.797 28 N CB 2.038 40.568 38.487 0.073 0.000 1.529 28 N HN -0.229 nan 8.380 nan 0.000 0.491 29 T N 1.627 116.224 114.554 0.072 0.000 2.928 29 T HA 0.438 4.788 4.350 -0.000 0.000 0.296 29 T C -0.555 174.198 174.700 0.087 0.000 1.000 29 T CA -0.540 61.602 62.100 0.071 0.000 0.989 29 T CB 0.694 69.588 68.868 0.042 0.000 1.005 29 T HN 0.480 nan 8.240 nan 0.000 0.442 30 I N 0.387 121.015 120.570 0.097 0.000 2.545 30 I HA 0.890 5.060 4.170 -0.000 0.000 0.292 30 I C -1.001 175.178 176.117 0.103 0.000 1.040 30 I CA -1.444 59.910 61.300 0.091 0.000 1.068 30 I CB 2.026 40.025 38.000 -0.001 0.000 1.251 30 I HN 0.385 nan 8.210 nan 0.000 0.424 31 V N 2.208 122.200 119.914 0.129 0.000 2.417 31 V HA 0.596 4.716 4.120 -0.000 0.000 0.291 31 V C -0.022 176.170 176.094 0.163 0.000 1.024 31 V CA -0.305 62.062 62.300 0.111 0.000 0.861 31 V CB 1.068 32.927 31.823 0.061 0.000 0.985 31 V HN 0.844 nan 8.190 nan 0.000 0.436 32 T N 6.418 121.064 114.554 0.153 0.000 2.864 32 T HA 0.527 4.877 4.350 -0.000 0.000 0.310 32 T C -0.206 174.588 174.700 0.157 0.000 1.040 32 T CA -0.229 61.983 62.100 0.187 0.000 0.977 32 T CB 0.575 69.521 68.868 0.130 0.000 0.976 32 T HN 0.486 nan 8.240 nan 0.000 0.459 33 I N 3.657 124.270 120.570 0.073 0.000 2.416 33 I HA 0.425 4.595 4.170 -0.000 0.000 0.288 33 I C 0.829 176.945 176.117 -0.002 0.000 1.051 33 I CA -0.007 61.288 61.300 -0.010 0.000 1.375 33 I CB 0.769 38.720 38.000 -0.081 0.000 1.407 33 I HN 0.556 nan 8.210 nan 0.000 0.516 34 T N 4.060 118.622 114.554 0.014 0.000 2.889 34 T HA 0.367 4.716 4.350 -0.000 0.000 0.315 34 T C -0.801 173.901 174.700 0.003 0.000 1.291 34 T CA -0.798 61.307 62.100 0.009 0.000 1.028 34 T CB 1.527 70.444 68.868 0.082 0.000 1.235 34 T HN 0.639 nan 8.240 nan 0.000 0.491 35 D N 1.840 122.234 120.400 -0.009 0.000 2.354 35 D HA 0.133 4.773 4.640 -0.000 0.000 0.238 35 D C 1.143 177.459 176.300 0.027 0.000 1.250 35 D CA -0.344 53.660 54.000 0.008 0.000 0.911 35 D CB 0.519 41.329 40.800 0.016 0.000 1.163 35 D HN 0.608 nan 8.370 nan 0.000 0.456 36 R N -0.403 120.111 120.500 0.023 0.000 2.377 36 R HA -0.104 4.236 4.340 -0.000 0.000 0.207 36 R C 1.467 177.787 176.300 0.034 0.000 1.075 36 R CA 0.715 56.830 56.100 0.025 0.000 1.035 36 R CB -0.148 30.163 30.300 0.018 0.000 0.857 36 R HN 0.495 nan 8.270 nan 0.000 0.475 37 Q N -1.084 118.736 119.800 0.033 0.000 2.134 37 Q HA 0.082 4.422 4.340 -0.000 0.000 0.195 37 Q C 1.675 177.694 176.000 0.033 0.000 0.958 37 Q CA 1.510 57.330 55.803 0.029 0.000 0.840 37 Q CB 0.375 29.128 28.738 0.025 0.000 0.918 37 Q HN 0.502 nan 8.270 nan 0.000 0.467 38 G N 0.368 109.192 108.800 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 -0.086 174.821 174.900 0.011 0.000 1.010 38 G CA -0.493 44.626 45.100 0.032 0.000 0.771 38 G HN 0.196 nan 8.290 nan 0.000 0.485 39 N N 2.370 121.078 118.700 0.013 0.000 2.423 39 N HA 0.410 5.150 4.740 -0.000 0.000 0.275 39 N C 0.752 176.263 175.510 0.002 0.000 1.283 39 N CA 0.883 53.938 53.050 0.008 0.000 0.932 39 N CB 1.164 39.661 38.487 0.017 0.000 1.185 39 N HN 0.752 nan 8.380 nan 0.000 0.483 40 A N 2.855 125.679 122.820 0.006 0.000 2.540 40 A HA 0.071 4.391 4.320 -0.000 0.000 0.239 40 A C 1.267 178.836 177.584 -0.025 0.000 1.061 40 A CA 0.083 52.130 52.037 0.017 0.000 0.758 40 A CB 0.170 19.207 19.000 0.062 0.000 0.991 40 A HN 0.783 nan 8.150 nan 0.000 0.502 41 L N 1.756 122.918 121.223 -0.103 0.000 2.537 41 L HA 0.414 4.754 4.340 -0.000 0.000 0.224 41 L C 1.119 177.872 176.870 -0.196 0.000 1.065 41 L CA 0.655 55.311 54.840 -0.307 0.000 0.860 41 L CB 0.135 41.810 42.059 -0.639 0.000 1.086 41 L HN 0.902 nan 8.230 nan 0.000 0.482 42 G N -0.766 107.992 108.800 -0.071 0.000 2.411 42 G HA2 0.358 4.318 3.960 -0.000 0.000 0.295 42 G HA3 0.358 4.318 3.960 -0.000 0.000 0.295 42 G C -2.399 172.529 174.900 0.047 0.000 1.542 42 G CA -0.590 44.467 45.100 -0.071 0.000 0.814 42 G HN 0.058 nan 8.290 nan 0.000 0.557 43 W N -0.376 120.909 121.300 -0.025 0.000 3.042 43 W HA 0.866 5.526 4.660 -0.000 0.000 0.342 43 W C -0.766 175.743 176.519 -0.017 0.000 1.240 43 W CA -1.087 56.244 57.345 -0.024 0.000 1.166 43 W CB 1.385 30.827 29.460 -0.030 0.000 1.469 43 W HN 1.575 nan 8.180 nan 0.000 0.579 44 A N 0.995 124.094 122.820 0.464 0.000 2.587 44 A HA 0.759 5.079 4.320 -0.000 0.000 0.293 44 A C -1.441 176.387 177.584 0.407 0.000 1.087 44 A CA -0.548 51.680 52.037 0.317 0.000 0.692 44 A CB 1.806 20.858 19.000 0.087 0.000 1.291 44 A HN 0.756 nan 8.150 nan 0.000 0.407 45 T N -0.552 114.190 114.554 0.313 0.000 2.993 45 T HA 0.550 4.900 4.350 -0.000 0.000 0.312 45 T C 0.977 175.768 174.700 0.152 0.000 1.115 45 T CA 0.527 62.754 62.100 0.211 0.000 1.027 45 T CB 1.344 70.328 68.868 0.193 0.000 1.116 45 T HN 1.887 nan 8.240 nan 0.000 0.464 46 A N 3.455 126.363 122.820 0.146 0.000 1.892 46 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 46 A C 2.355 180.075 177.584 0.228 0.000 1.188 46 A CA 2.582 54.749 52.037 0.217 0.000 0.631 46 A CB -1.452 17.663 19.000 0.191 0.000 0.822 46 A HN 1.178 nan 8.150 nan 0.000 0.447 47 G N -0.964 107.933 108.800 0.162 0.000 2.442 47 G HA2 0.000 3.960 3.960 -0.000 0.000 0.219 47 G HA3 0.000 3.960 3.960 -0.000 0.000 0.219 47 G C 1.419 176.369 174.900 0.085 0.000 1.141 47 G CA 1.309 46.489 45.100 0.134 0.000 0.763 47 G HN 0.786 nan 8.290 nan 0.000 0.554 48 G N -0.076 108.774 108.800 0.083 0.000 2.551 48 G HA2 0.070 4.030 3.960 -0.000 0.000 0.216 48 G HA3 0.070 4.030 3.960 -0.000 0.000 0.216 48 G C 1.597 176.469 174.900 -0.047 0.000 1.137 48 G CA 0.824 45.954 45.100 0.050 0.000 0.798 48 G HN 0.357 nan 8.290 nan 0.000 0.536 49 S N 0.733 116.379 115.700 -0.090 0.000 2.894 49 S HA 0.373 4.843 4.470 -0.000 0.000 0.231 49 S C 1.539 175.796 174.600 -0.571 0.000 0.971 49 S CA 0.691 58.736 58.200 -0.259 0.000 1.005 49 S CB -0.396 62.677 63.200 -0.211 0.000 0.799 49 S HN 1.040 nan 8.310 nan 0.000 0.527 50 G N 1.977 110.530 108.800 -0.412 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 -0.131 174.593 174.900 -0.293 0.000 1.707 50 G CA -0.441 44.396 45.100 -0.439 0.000 1.299 50 G HN 0.488 nan 8.290 nan 0.000 0.515 51 F N 3.074 123.028 119.950 0.007 0.000 2.647 51 F HA 0.605 5.132 4.527 -0.000 0.000 0.363 51 F C 0.882 176.694 175.800 0.020 0.000 1.130 51 F CA -0.531 57.481 58.000 0.021 0.000 1.351 51 F CB -0.074 38.945 39.000 0.032 0.000 1.026 51 F HN 0.506 nan 8.300 nan 0.000 0.607 52 R N 1.029 121.688 120.500 0.265 0.000 2.912 52 R HA 0.595 4.935 4.340 -0.000 0.000 0.262 52 R C 1.001 177.374 176.300 0.121 0.000 1.057 52 R CA -0.526 55.674 56.100 0.167 0.000 0.981 52 R CB 0.650 31.013 30.300 0.104 0.000 1.201 52 R HN 0.919 nan 8.270 nan 0.000 0.484 53 G N 0.947 109.800 108.800 0.087 0.000 2.693 53 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.354 53 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.354 53 G C 0.973 175.900 174.900 0.046 0.000 1.207 53 G CA 1.906 47.041 45.100 0.059 0.000 0.958 53 G HN 0.686 nan 8.290 nan 0.000 0.560 54 S N -0.162 115.561 115.700 0.038 0.000 2.462 54 S HA -0.066 4.404 4.470 -0.000 0.000 0.243 54 S C 1.976 176.580 174.600 0.007 0.000 1.003 54 S CA 1.969 60.182 58.200 0.022 0.000 0.970 54 S CB -0.016 63.198 63.200 0.024 0.000 0.762 54 S HN 0.582 nan 8.310 nan 0.000 0.510 55 R N 1.201 121.709 120.500 0.014 0.000 2.394 55 R HA 0.191 4.531 4.340 -0.000 0.000 0.220 55 R C 1.794 177.949 176.300 -0.242 0.000 0.887 55 R CA 0.785 56.848 56.100 -0.062 0.000 1.034 55 R CB 0.090 30.422 30.300 0.055 0.000 1.179 55 R HN 0.704 nan 8.270 nan 0.000 0.561 56 K N -0.887 119.488 120.400 -0.041 0.000 2.400 56 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 56 K C 1.093 177.666 176.600 -0.045 0.000 1.033 56 K CA 0.884 57.180 56.287 0.015 0.000 1.021 56 K CB 0.179 32.806 32.500 0.211 0.000 0.808 56 K HN -0.189 nan 8.250 nan 0.000 0.505 57 S N 1.530 117.204 115.700 -0.044 0.000 2.573 57 S HA 0.064 4.534 4.470 -0.000 0.000 0.244 57 S C -0.082 174.501 174.600 -0.028 0.000 0.984 57 S CA -0.392 57.804 58.200 -0.007 0.000 1.001 57 S CB -0.260 62.962 63.200 0.036 0.000 0.788 57 S HN 0.537 nan 8.310 nan 0.000 0.456 58 T N -1.013 113.481 114.554 -0.101 0.000 2.952 58 T HA 0.508 4.858 4.350 -0.000 0.000 0.286 58 T C -1.717 172.957 174.700 -0.043 0.000 1.024 58 T CA -1.704 60.354 62.100 -0.070 0.000 1.029 58 T CB 1.431 70.240 68.868 -0.097 0.000 1.094 58 T HN -0.082 nan 8.240 nan 0.000 0.515 59 P HA -0.096 nan 4.420 nan 0.000 0.217 59 P C 1.429 178.786 177.300 0.096 0.000 1.150 59 P CA 0.986 64.112 63.100 0.042 0.000 0.832 59 P CB -0.100 31.630 31.700 0.049 0.000 0.787 60 F N 1.264 121.170 119.950 -0.074 0.000 2.134 60 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 60 F C 2.337 178.128 175.800 -0.014 0.000 1.097 60 F CA 1.256 59.229 58.000 -0.044 0.000 1.264 60 F CB -0.379 38.577 39.000 -0.073 0.000 1.001 60 F HN -0.071 nan 8.300 nan 0.000 0.479 61 A N 0.932 123.582 122.820 -0.282 0.000 1.869 61 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 61 A C 2.370 179.952 177.584 -0.004 0.000 1.203 61 A CA 2.388 54.273 52.037 -0.255 0.000 0.638 61 A CB -1.699 17.135 19.000 -0.276 0.000 0.831 61 A HN 0.555 nan 8.150 nan 0.000 0.450 62 A N -1.243 121.575 122.820 -0.004 0.000 1.940 62 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 62 A C 2.176 179.772 177.584 0.019 0.000 1.176 62 A CA 2.001 54.053 52.037 0.025 0.000 0.631 62 A CB -0.600 18.413 19.000 0.022 0.000 0.814 62 A HN 0.731 nan 8.150 nan 0.000 0.446 63 Q N -0.616 119.192 119.800 0.013 0.000 1.975 63 Q HA -0.167 4.173 4.340 -0.000 0.000 0.205 63 Q C 1.998 177.998 176.000 -0.001 0.000 0.990 63 Q CA 2.310 58.139 55.803 0.042 0.000 0.845 63 Q CB -0.442 28.387 28.738 0.151 0.000 0.913 63 Q HN 0.386 nan 8.270 nan 0.000 0.420 64 V N 0.488 120.334 119.914 -0.113 0.000 2.568 64 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 64 V C 1.894 177.961 176.094 -0.045 0.000 1.072 64 V CA 1.995 64.232 62.300 -0.105 0.000 1.084 64 V CB -0.590 31.086 31.823 -0.245 0.000 0.676 64 V HN 0.549 nan 8.190 nan 0.000 0.469 65 A N -0.316 122.499 122.820 -0.009 0.000 1.843 65 A HA 0.106 4.426 4.320 -0.000 0.000 0.213 65 A C 2.458 180.059 177.584 0.028 0.000 1.202 65 A CA 1.655 53.706 52.037 0.023 0.000 0.607 65 A CB -1.148 17.892 19.000 0.066 0.000 0.847 65 A HN 0.729 nan 8.150 nan 0.000 0.445 66 A N 1.042 123.880 122.820 0.029 0.000 1.892 66 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 66 A C 1.977 179.577 177.584 0.026 0.000 1.188 66 A CA 2.153 54.201 52.037 0.019 0.000 0.631 66 A CB -0.942 18.064 19.000 0.010 0.000 0.822 66 A HN 0.790 nan 8.150 nan 0.000 0.447 67 E N -0.600 119.625 120.200 0.042 0.000 2.160 67 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 67 E C 2.095 178.728 176.600 0.054 0.000 0.991 67 E CA 1.316 57.757 56.400 0.068 0.000 0.810 67 E CB -0.299 29.442 29.700 0.068 0.000 0.742 67 E HN 0.598 nan 8.360 nan 0.000 0.466 68 R N 0.031 120.543 120.500 0.021 0.000 2.148 68 R HA -0.002 4.338 4.340 -0.000 0.000 0.223 68 R C 2.225 178.519 176.300 -0.010 0.000 1.088 68 R CA 1.028 57.126 56.100 -0.004 0.000 0.985 68 R CB -0.398 29.883 30.300 -0.032 0.000 0.880 68 R HN 0.344 nan 8.270 nan 0.000 0.451 69 C N -0.256 119.047 119.300 0.005 0.000 2.446 69 C HA 0.131 4.590 4.460 -0.000 0.000 0.279 69 C C 2.625 177.631 174.990 0.027 0.000 1.366 69 C CA 0.760 59.775 59.018 -0.005 0.000 1.763 69 C CB -0.732 27.014 27.740 0.011 0.000 1.929 69 C HN 0.618 nan 8.230 nan 0.000 0.509 70 A N -0.080 122.794 122.820 0.090 0.000 1.872 70 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 70 A C 1.870 179.549 177.584 0.159 0.000 1.187 70 A CA 1.853 54.028 52.037 0.230 0.000 0.614 70 A CB -0.890 18.363 19.000 0.422 0.000 0.826 70 A HN 0.560 nan 8.150 nan 0.000 0.442 71 D N -0.434 120.020 120.400 0.089 0.000 2.407 71 D HA 0.122 4.762 4.640 -0.000 0.000 0.234 71 D C 1.267 177.585 176.300 0.030 0.000 1.029 71 D CA 0.963 54.992 54.000 0.048 0.000 0.937 71 D CB -0.032 40.781 40.800 0.021 0.000 0.882 71 D HN 0.348 nan 8.370 nan 0.000 0.531 72 A N -0.936 121.906 122.820 0.036 0.000 2.074 72 A HA 0.158 4.478 4.320 -0.000 0.000 0.200 72 A C 1.927 179.567 177.584 0.093 0.000 1.335 72 A CA 0.599 52.645 52.037 0.014 0.000 0.922 72 A CB 0.233 19.188 19.000 -0.075 0.000 0.972 72 A HN 0.203 nan 8.150 nan 0.000 0.475 73 V N -3.109 116.874 119.914 0.116 0.000 3.523 73 V HA 0.225 4.345 4.120 -0.000 0.000 0.255 73 V C 1.687 177.950 176.094 0.282 0.000 1.226 73 V CA 1.175 63.577 62.300 0.169 0.000 1.092 73 V CB -0.508 31.313 31.823 -0.004 0.000 0.817 73 V HN 0.295 nan 8.190 nan 0.000 0.458 74 K N 0.808 121.349 120.400 0.235 0.000 2.286 74 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 74 K C 1.664 178.343 176.600 0.132 0.000 1.045 74 K CA 1.571 57.958 56.287 0.168 0.000 0.935 74 K CB -0.034 32.503 32.500 0.063 0.000 0.737 74 K HN 0.572 nan 8.250 nan 0.000 0.460 75 E N -0.443 119.850 120.200 0.155 0.000 2.526 75 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 75 E C 0.495 177.119 176.600 0.039 0.000 1.091 75 E CA 0.724 57.167 56.400 0.072 0.000 0.880 75 E CB -0.177 29.547 29.700 0.040 0.000 0.873 75 E HN 0.423 nan 8.360 nan 0.000 0.527 76 Y N 0.353 120.667 120.300 0.023 0.000 2.458 76 Y HA 0.282 4.832 4.550 -0.000 0.000 0.256 76 Y C 1.486 177.399 175.900 0.022 0.000 1.159 76 Y CA 0.258 58.374 58.100 0.027 0.000 1.261 76 Y CB 0.647 39.134 38.460 0.045 0.000 1.119 76 Y HN 0.169 nan 8.280 nan 0.000 0.524 77 G N 1.087 109.959 108.800 0.120 0.000 2.225 77 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 77 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 77 G C -0.076 174.872 174.900 0.080 0.000 1.060 77 G CA -0.139 44.998 45.100 0.062 0.000 0.833 77 G HN 0.117 nan 8.290 nan 0.000 0.498 78 I N -0.429 120.207 120.570 0.111 0.000 2.575 78 I HA 0.289 4.459 4.170 -0.000 0.000 0.285 78 I C 1.105 177.250 176.117 0.046 0.000 1.085 78 I CA 0.078 61.459 61.300 0.135 0.000 1.403 78 I CB 1.334 39.507 38.000 0.289 0.000 1.409 78 I HN 0.089 nan 8.210 nan 0.000 0.557 79 K N 3.984 124.428 120.400 0.074 0.000 2.418 79 K HA 0.191 4.511 4.320 -0.000 0.000 0.208 79 K C 0.050 176.708 176.600 0.098 0.000 1.261 79 K CA 0.390 56.694 56.287 0.029 0.000 0.874 79 K CB -0.069 32.445 32.500 0.023 0.000 1.451 79 K HN 0.569 nan 8.250 nan 0.000 0.466 80 N N 1.169 119.941 118.700 0.121 0.000 2.457 80 N HA 0.686 5.426 4.740 -0.000 0.000 0.290 80 N C -0.704 174.888 175.510 0.137 0.000 1.232 80 N CA -0.888 52.239 53.050 0.128 0.000 0.852 80 N CB 1.711 40.240 38.487 0.069 0.000 1.313 80 N HN 0.111 nan 8.380 nan 0.000 0.522 81 L N -3.635 117.639 121.223 0.084 0.000 2.830 81 L HA 0.522 4.862 4.340 -0.000 0.000 0.259 81 L C -1.464 175.382 176.870 -0.040 0.000 0.926 81 L CA -0.920 53.925 54.840 0.008 0.000 0.993 81 L CB 1.465 43.500 42.059 -0.040 0.000 1.589 81 L HN 0.456 nan 8.230 nan 0.000 0.460 82 E N 1.705 121.866 120.200 -0.065 0.000 2.342 82 E HA 0.628 4.978 4.350 -0.000 0.000 0.257 82 E C -0.961 175.559 176.600 -0.133 0.000 1.150 82 E CA -0.796 55.556 56.400 -0.080 0.000 0.926 82 E CB 2.252 31.910 29.700 -0.071 0.000 1.074 82 E HN 0.463 nan 8.360 nan 0.000 0.449 83 V N 1.939 121.782 119.914 -0.120 0.000 2.540 83 V HA 0.289 4.409 4.120 -0.000 0.000 0.302 83 V C -0.748 175.265 176.094 -0.133 0.000 1.035 83 V CA -0.729 61.486 62.300 -0.141 0.000 0.873 83 V CB 1.544 33.309 31.823 -0.096 0.000 0.992 83 V HN 0.579 nan 8.190 nan 0.000 0.428 84 M N 5.515 125.012 119.600 -0.173 0.000 2.027 84 M HA 0.479 4.959 4.480 -0.000 0.000 0.329 84 M C -0.851 175.432 176.300 -0.028 0.000 0.971 84 M CA -0.109 55.134 55.300 -0.096 0.000 0.933 84 M CB 1.269 33.804 32.600 -0.109 0.000 1.392 84 M HN 0.422 nan 8.290 nan 0.000 0.394 85 V N 4.537 124.433 119.914 -0.030 0.000 2.439 85 V HA 0.660 4.780 4.120 -0.000 0.000 0.282 85 V C -0.360 175.712 176.094 -0.037 0.000 1.039 85 V CA -0.700 61.581 62.300 -0.031 0.000 0.913 85 V CB 1.387 33.185 31.823 -0.043 0.000 0.983 85 V HN 0.759 nan 8.190 nan 0.000 0.460 86 K N 2.915 123.279 120.400 -0.060 0.000 2.535 86 K HA 0.832 5.152 4.320 -0.000 0.000 0.251 86 K C -0.339 176.153 176.600 -0.180 0.000 0.942 86 K CA -0.334 55.895 56.287 -0.097 0.000 0.798 86 K CB 2.213 34.667 32.500 -0.076 0.000 1.267 86 K HN 1.374 nan 8.250 nan 0.000 0.434 87 G N 2.542 111.231 108.800 -0.185 0.000 2.675 87 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 87 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 87 G C -2.814 171.920 174.900 -0.276 0.000 1.215 87 G CA -0.512 44.436 45.100 -0.253 0.000 0.777 87 G HN 0.532 nan 8.290 nan 0.000 0.638 88 P HA 0.531 nan 4.420 nan 0.000 0.330 88 P C 1.241 178.195 177.300 -0.576 0.000 1.414 88 P CA 1.381 64.190 63.100 -0.485 0.000 0.878 88 P CB -0.151 31.167 31.700 -0.637 0.000 2.176 89 G N 0.072 108.382 108.800 -0.817 0.000 2.939 89 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.278 89 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.278 89 G C -2.415 172.394 174.900 -0.153 0.000 1.487 89 G CA -0.176 44.670 45.100 -0.422 0.000 0.935 89 G HN 0.599 nan 8.290 nan 0.000 0.553 90 P HA 0.339 nan 4.420 nan 0.000 0.282 90 P C 1.202 178.483 177.300 -0.032 0.000 1.286 90 P CA 1.396 64.485 63.100 -0.018 0.000 0.777 90 P CB -0.064 31.643 31.700 0.012 0.000 1.184 91 G N -0.244 108.550 108.800 -0.011 0.000 2.186 91 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.266 91 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.266 91 G C 1.228 176.114 174.900 -0.023 0.000 0.982 91 G CA 0.881 45.977 45.100 -0.006 0.000 0.670 91 G HN 0.696 nan 8.290 nan 0.000 0.533 92 R N -0.062 120.413 120.500 -0.041 0.000 2.075 92 R HA 0.144 4.484 4.340 -0.000 0.000 0.226 92 R C 2.219 178.498 176.300 -0.035 0.000 1.114 92 R CA 1.934 58.000 56.100 -0.057 0.000 0.972 92 R CB -0.147 30.105 30.300 -0.080 0.000 0.869 92 R HN 0.546 nan 8.270 nan 0.000 0.437 93 E N -1.027 119.160 120.200 -0.021 0.000 2.290 93 E HA -0.013 4.337 4.350 -0.000 0.000 0.199 93 E C 1.664 178.266 176.600 0.003 0.000 0.912 93 E CA 0.511 56.905 56.400 -0.010 0.000 0.924 93 E CB 0.431 30.127 29.700 -0.006 0.000 0.901 93 E HN 0.227 nan 8.360 nan 0.000 0.487 94 S N 0.629 116.336 115.700 0.013 0.000 2.372 94 S HA -0.277 4.193 4.470 -0.000 0.000 0.227 94 S C 2.207 176.826 174.600 0.030 0.000 1.044 94 S CA 2.302 60.522 58.200 0.033 0.000 1.050 94 S CB -0.611 62.618 63.200 0.047 0.000 0.901 94 S HN 0.323 nan 8.310 nan 0.000 0.447 95 T N 1.219 115.783 114.554 0.016 0.000 2.665 95 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 95 T C 1.748 176.446 174.700 -0.004 0.000 1.035 95 T CA 1.865 63.969 62.100 0.008 0.000 1.151 95 T CB -0.684 68.184 68.868 -0.001 0.000 0.862 95 T HN 0.542 nan 8.240 nan 0.000 0.438 96 I N 0.628 121.191 120.570 -0.011 0.000 2.127 96 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 96 I C 3.033 179.152 176.117 0.004 0.000 1.075 96 I CA 1.373 62.662 61.300 -0.018 0.000 1.334 96 I CB -0.478 37.511 38.000 -0.018 0.000 1.040 96 I HN 0.163 nan 8.210 nan 0.000 0.405 97 R N 1.233 121.744 120.500 0.018 0.000 2.122 97 R HA -0.222 4.118 4.340 -0.000 0.000 0.236 97 R C 2.400 178.731 176.300 0.051 0.000 1.129 97 R CA 1.992 58.112 56.100 0.034 0.000 0.925 97 R CB -1.443 28.880 30.300 0.037 0.000 0.850 97 R HN 0.458 nan 8.270 nan 0.000 0.431 98 A N 1.262 124.116 122.820 0.057 0.000 1.917 98 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 98 A C 2.332 179.970 177.584 0.090 0.000 1.182 98 A CA 1.475 53.557 52.037 0.075 0.000 0.633 98 A CB -0.649 18.395 19.000 0.075 0.000 0.819 98 A HN 0.197 nan 8.150 nan 0.000 0.448 99 L N 0.954 122.209 121.223 0.053 0.000 1.971 99 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 99 L C 2.453 179.426 176.870 0.171 0.000 1.072 99 L CA 2.512 57.374 54.840 0.035 0.000 0.758 99 L CB -0.830 41.165 42.059 -0.106 0.000 0.889 99 L HN 0.675 nan 8.230 nan 0.000 0.433 100 N N -0.198 118.568 118.700 0.111 0.000 2.120 100 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 100 N C 1.656 177.247 175.510 0.134 0.000 1.024 100 N CA 1.525 54.658 53.050 0.137 0.000 0.852 100 N CB -0.039 38.493 38.487 0.075 0.000 1.003 100 N HN 0.396 nan 8.380 nan 0.000 0.424 101 A N 0.403 123.286 122.820 0.105 0.000 2.178 101 A HA 0.125 4.445 4.320 -0.000 0.000 0.218 101 A C 2.041 179.681 177.584 0.092 0.000 1.157 101 A CA 1.345 53.433 52.037 0.084 0.000 0.689 101 A CB -0.585 18.458 19.000 0.073 0.000 0.787 101 A HN 0.509 nan 8.150 nan 0.000 0.465 102 A N -1.977 120.933 122.820 0.150 0.000 2.278 102 A HA 0.436 4.756 4.320 -0.000 0.000 0.212 102 A C 1.748 179.339 177.584 0.011 0.000 1.213 102 A CA 1.098 53.214 52.037 0.131 0.000 0.840 102 A CB -0.787 18.384 19.000 0.285 0.000 0.866 102 A HN 1.737 nan 8.150 nan 0.000 0.489 103 G N -1.501 107.316 108.800 0.028 0.000 2.234 103 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.235 103 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.235 103 G C 0.090 174.960 174.900 -0.050 0.000 0.997 103 G CA -0.095 44.975 45.100 -0.050 0.000 0.623 103 G HN 0.339 nan 8.290 nan 0.000 0.514 104 F N 1.876 121.832 119.950 0.009 0.000 2.569 104 F HA 0.322 4.849 4.527 -0.000 0.000 0.395 104 F C 1.346 177.148 175.800 0.003 0.000 1.028 104 F CA 0.395 58.398 58.000 0.006 0.000 1.158 104 F CB 0.527 39.529 39.000 0.003 0.000 1.023 104 F HN 0.181 nan 8.300 nan 0.000 0.547 105 R N 5.411 126.009 120.500 0.164 0.000 2.459 105 R HA 0.241 4.581 4.340 -0.000 0.000 0.301 105 R C -0.247 176.115 176.300 0.103 0.000 1.286 105 R CA -0.068 56.092 56.100 0.100 0.000 1.046 105 R CB -0.687 29.650 30.300 0.060 0.000 1.071 105 R HN 0.693 nan 8.270 nan 0.000 0.512 106 I N 2.658 123.281 120.570 0.088 0.000 3.112 106 I HA -0.033 4.137 4.170 -0.000 0.000 0.284 106 I C 0.956 177.091 176.117 0.031 0.000 1.227 106 I CA 1.319 62.649 61.300 0.050 0.000 1.369 106 I CB 0.880 38.900 38.000 0.034 0.000 1.376 106 I HN 0.979 nan 8.210 nan 0.000 0.608 107 T N 0.476 115.037 114.554 0.012 0.000 3.631 107 T HA 0.307 4.657 4.350 -0.000 0.000 0.264 107 T C -0.205 174.493 174.700 -0.003 0.000 0.974 107 T CA -0.480 61.624 62.100 0.008 0.000 1.143 107 T CB -0.050 68.823 68.868 0.009 0.000 1.149 107 T HN 0.494 nan 8.240 nan 0.000 0.410 108 N N 0.666 119.358 118.700 -0.013 0.000 2.314 108 N HA 0.699 5.438 4.740 -0.000 0.000 0.294 108 N C -1.610 173.882 175.510 -0.030 0.000 1.029 108 N CA -0.535 52.504 53.050 -0.018 0.000 0.845 108 N CB 2.145 40.621 38.487 -0.018 0.000 1.321 108 N HN 0.442 nan 8.380 nan 0.000 0.481 109 I N 1.439 121.993 120.570 -0.025 0.000 2.420 109 I HA 0.325 4.495 4.170 -0.000 0.000 0.282 109 I C -0.339 175.762 176.117 -0.026 0.000 1.019 109 I CA -0.612 60.670 61.300 -0.031 0.000 1.130 109 I CB 1.190 39.175 38.000 -0.025 0.000 1.262 109 I HN 0.512 nan 8.210 nan 0.000 0.454 110 T N 0.453 114.988 114.554 -0.031 0.000 2.861 110 T HA 0.375 4.725 4.350 -0.000 0.000 0.287 110 T C -0.767 173.920 174.700 -0.022 0.000 1.003 110 T CA -0.841 61.246 62.100 -0.021 0.000 0.977 110 T CB 2.144 71.003 68.868 -0.016 0.000 0.996 110 T HN 0.351 nan 8.240 nan 0.000 0.448 111 D N 2.115 122.504 120.400 -0.018 0.000 2.317 111 D HA 0.315 4.955 4.640 -0.000 0.000 0.252 111 D C 1.122 177.414 176.300 -0.013 0.000 1.174 111 D CA -0.464 53.524 54.000 -0.020 0.000 0.866 111 D CB 1.024 41.810 40.800 -0.023 0.000 1.127 111 D HN 0.554 nan 8.370 nan 0.000 0.467 112 V N 1.071 120.979 119.914 -0.011 0.000 3.271 112 V HA 0.283 4.403 4.120 -0.000 0.000 0.327 112 V C 0.610 176.693 176.094 -0.017 0.000 1.389 112 V CA -0.496 61.802 62.300 -0.003 0.000 1.156 112 V CB -0.487 31.349 31.823 0.022 0.000 1.103 112 V HN 0.418 nan 8.190 nan 0.000 0.453 113 T N 5.680 120.214 114.554 -0.034 0.000 2.905 113 T HA 0.150 4.500 4.350 -0.000 0.000 0.299 113 T C -1.962 172.714 174.700 -0.041 0.000 1.024 113 T CA 0.298 62.366 62.100 -0.053 0.000 1.151 113 T CB 0.458 69.288 68.868 -0.063 0.000 0.987 113 T HN 0.537 nan 8.240 nan 0.000 0.535 114 P HA 0.248 nan 4.420 nan 0.000 0.271 114 P C -0.979 176.299 177.300 -0.037 0.000 1.226 114 P CA -0.427 62.647 63.100 -0.043 0.000 0.765 114 P CB 0.180 31.855 31.700 -0.042 0.000 0.835 115 I N 2.952 123.497 120.570 -0.042 0.000 2.595 115 I HA 0.348 4.518 4.170 -0.000 0.000 0.276 115 I C -2.319 173.759 176.117 -0.066 0.000 1.109 115 I CA -2.758 58.529 61.300 -0.021 0.000 1.084 115 I CB 0.703 38.716 38.000 0.022 0.000 1.206 115 I HN 0.126 nan 8.210 nan 0.000 0.486 116 P HA 0.193 nan 4.420 nan 0.000 0.271 116 P C -0.381 176.910 177.300 -0.015 0.000 1.216 116 P CA 0.024 63.049 63.100 -0.125 0.000 0.771 116 P CB 0.632 32.295 31.700 -0.062 0.000 0.864 117 H N 2.302 121.371 119.070 -0.001 0.000 3.332 117 H HA 0.152 4.708 4.556 -0.000 0.000 0.235 117 H C 0.405 175.733 175.328 -0.000 0.000 1.633 117 H CA -0.213 55.835 56.048 -0.001 0.000 1.288 117 H CB -1.472 28.289 29.762 -0.001 0.000 1.547 117 H HN 0.567 nan 8.280 nan 0.000 0.622 118 N N 0.171 118.927 118.700 0.093 0.000 2.606 118 N HA -0.120 4.620 4.740 -0.000 0.000 0.274 118 N C 0.355 175.885 175.510 0.034 0.000 1.242 118 N CA 0.453 53.535 53.050 0.052 0.000 0.648 118 N CB -0.515 38.002 38.487 0.051 0.000 0.904 118 N HN 0.679 nan 8.380 nan 0.000 0.550 119 G N 0.626 109.434 108.800 0.015 0.000 2.667 119 G HA2 0.268 4.228 3.960 -0.000 0.000 0.209 119 G HA3 0.268 4.228 3.960 -0.000 0.000 0.209 119 G C 0.422 175.323 174.900 0.002 0.000 1.963 119 G CA 0.270 45.372 45.100 0.004 0.000 0.728 119 G HN 0.559 nan 8.290 nan 0.000 0.807 120 C N 1.029 120.327 119.300 -0.003 0.000 2.775 120 C HA 0.439 4.899 4.460 -0.000 0.000 0.391 120 C C 0.981 175.972 174.990 0.002 0.000 1.295 120 C CA -0.206 58.811 59.018 -0.002 0.000 2.119 120 C CB -0.060 27.677 27.740 -0.005 0.000 2.705 120 C HN 0.481 nan 8.230 nan 0.000 0.710 121 R N 2.889 123.390 120.500 0.002 0.000 2.198 121 R HA 0.274 4.614 4.340 -0.000 0.000 0.339 121 R C -1.985 174.317 176.300 0.004 0.000 1.020 121 R CA -0.747 55.355 56.100 0.004 0.000 0.864 121 R CB 0.584 30.885 30.300 0.003 0.000 1.105 121 R HN 0.664 nan 8.270 nan 0.000 0.463 122 P HA 0.132 nan 4.420 nan 0.000 0.268 122 P C -2.505 174.798 177.300 0.005 0.000 1.208 122 P CA -0.874 62.230 63.100 0.007 0.000 0.777 122 P CB 0.084 31.790 31.700 0.010 0.000 0.875 123 P HA 0.125 nan 4.420 nan 0.000 0.275 123 P C 0.699 177.999 177.300 0.000 0.000 1.227 123 P CA -0.263 62.838 63.100 0.002 0.000 0.781 123 P CB 1.392 33.094 31.700 0.003 0.000 0.906 124 K N 1.733 122.132 120.400 -0.002 0.000 1.965 124 K HA -0.127 4.193 4.320 -0.000 0.000 0.218 124 K C 0.812 177.408 176.600 -0.007 0.000 1.048 124 K CA 1.061 57.346 56.287 -0.004 0.000 0.960 124 K CB -0.418 32.079 32.500 -0.004 0.000 0.732 124 K HN 0.506 nan 8.250 nan 0.000 0.444 125 K N -0.493 119.902 120.400 -0.008 0.000 1.662 125 K HA -0.203 4.117 4.320 -0.000 0.000 0.637 125 K C -0.879 175.711 176.600 -0.016 0.000 1.779 125 K CA 0.777 57.057 56.287 -0.011 0.000 1.097 125 K CB -0.290 32.204 32.500 -0.011 0.000 1.876 125 K HN 0.331 nan 8.250 nan 0.000 0.629 126 R N 0.555 121.042 120.500 -0.022 0.000 3.477 126 R HA -0.231 4.109 4.340 -0.000 0.000 0.144 126 R C 0.175 176.461 176.300 -0.023 0.000 0.906 126 R CA 0.990 57.073 56.100 -0.028 0.000 0.894 126 R CB -0.869 29.406 30.300 -0.041 0.000 2.084 126 R HN 0.570 nan 8.270 nan 0.000 0.297 127 R N 1.934 122.422 120.500 -0.020 0.000 2.837 127 R HA 0.250 4.590 4.340 -0.000 0.000 0.245 127 R C -0.835 175.456 176.300 -0.016 0.000 1.712 127 R CA -0.181 55.909 56.100 -0.017 0.000 1.539 127 R CB 0.596 30.888 30.300 -0.013 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