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 3ofb_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 0.000 176.340 176.300 0.066 0.000 0.893 12 R CA 0.000 56.184 56.100 0.141 0.000 0.921 12 R CB 0.000 30.353 30.300 0.088 0.000 0.687 13 K N 0.899 121.307 120.400 0.012 0.000 2.243 13 K HA 0.151 4.471 4.320 -0.000 0.000 0.201 13 K C -0.320 176.250 176.600 -0.050 0.000 1.051 13 K CA 0.228 56.478 56.287 -0.061 0.000 0.970 13 K CB 0.266 32.672 32.500 -0.156 0.000 0.755 13 K HN 0.089 nan 8.250 nan 0.000 0.465 14 Q N 0.556 120.349 119.800 -0.012 0.000 2.499 14 Q HA -0.173 4.167 4.340 -0.000 0.000 0.262 14 Q C 0.555 176.533 176.000 -0.037 0.000 1.328 14 Q CA -0.095 55.716 55.803 0.014 0.000 0.794 14 Q CB -0.729 28.024 28.738 0.026 0.000 0.888 14 Q HN 0.114 nan 8.270 nan 0.000 0.305 15 V N 0.624 120.505 119.914 -0.054 0.000 2.302 15 V HA -0.220 3.900 4.120 -0.000 0.000 0.243 15 V C 1.537 177.601 176.094 -0.050 0.000 1.036 15 V CA 1.688 63.947 62.300 -0.069 0.000 1.020 15 V CB -0.347 31.426 31.823 -0.082 0.000 0.657 15 V HN 0.966 nan 8.190 nan 0.000 0.453 16 S N -1.866 113.805 115.700 -0.049 0.000 1.467 16 S HA -0.206 4.264 4.470 -0.000 0.000 0.243 16 S C 0.351 174.909 174.600 -0.071 0.000 0.713 16 S CA 1.385 59.551 58.200 -0.057 0.000 1.248 16 S CB -0.953 62.223 63.200 -0.040 0.000 1.485 16 S HN 0.636 nan 8.310 nan 0.000 0.508 17 D N 1.973 122.338 120.400 -0.058 0.000 2.441 17 D HA 0.639 5.279 4.640 -0.000 0.000 0.231 17 D C 0.343 176.611 176.300 -0.053 0.000 1.073 17 D CA 0.787 54.754 54.000 -0.055 0.000 0.850 17 D CB 1.117 41.894 40.800 -0.039 0.000 1.062 17 D HN 0.486 nan 8.370 nan 0.000 0.524 18 G N 0.247 109.010 108.800 -0.062 0.000 3.217 18 G HA2 0.681 4.641 3.960 -0.000 0.000 0.213 18 G HA3 0.681 4.641 3.960 -0.000 0.000 0.213 18 G C -1.083 173.799 174.900 -0.029 0.000 1.294 18 G CA -0.430 44.644 45.100 -0.042 0.000 0.987 18 G HN 0.291 nan 8.290 nan 0.000 0.584 19 V N -0.361 119.549 119.914 -0.006 0.000 2.808 19 V HA 0.665 4.785 4.120 -0.000 0.000 0.308 19 V C -0.564 175.536 176.094 0.011 0.000 1.099 19 V CA -0.487 61.798 62.300 -0.025 0.000 0.920 19 V CB 1.920 33.711 31.823 -0.054 0.000 1.014 19 V HN 1.249 nan 8.190 nan 0.000 0.425 20 A N 3.547 126.357 122.820 -0.017 0.000 2.644 20 A HA 0.564 4.884 4.320 -0.000 0.000 0.343 20 A C -0.277 177.309 177.584 0.003 0.000 1.324 20 A CA -0.445 51.625 52.037 0.055 0.000 0.846 20 A CB -0.163 18.904 19.000 0.112 0.000 1.128 20 A HN 0.846 nan 8.150 nan 0.000 0.484 21 H N 1.363 120.485 119.070 0.085 0.000 2.683 21 H HA 0.312 4.868 4.556 -0.000 0.000 0.339 21 H C -0.928 174.446 175.328 0.076 0.000 1.081 21 H CA 0.617 56.708 56.048 0.072 0.000 1.432 21 H CB 1.232 31.036 29.762 0.070 0.000 1.462 21 H HN 0.446 nan 8.280 nan 0.000 0.557 22 I N 2.751 123.440 120.570 0.198 0.000 2.447 22 I HA 0.018 4.188 4.170 -0.000 0.000 0.287 22 I C -0.012 176.183 176.117 0.130 0.000 1.023 22 I CA -0.330 61.049 61.300 0.131 0.000 1.083 22 I CB 1.112 39.149 38.000 0.061 0.000 1.245 22 I HN 0.545 nan 8.210 nan 0.000 0.434 23 H N 6.423 125.507 119.070 0.025 0.000 2.638 23 H HA 0.670 5.226 4.556 0.000 0.000 0.242 23 H C -0.177 175.131 175.328 -0.034 0.000 1.610 23 H CA -0.510 55.530 56.048 -0.012 0.000 1.275 23 H CB 0.516 30.259 29.762 -0.032 0.000 1.583 23 H HN 0.616 nan 8.280 nan 0.000 0.556 24 A N 3.968 126.671 122.820 -0.195 0.000 2.666 24 A HA 0.304 4.624 4.320 -0.000 0.000 0.301 24 A C 0.603 178.006 177.584 -0.302 0.000 1.470 24 A CA 0.051 51.978 52.037 -0.183 0.000 1.159 24 A CB -0.739 18.170 19.000 -0.151 0.000 1.116 24 A HN 0.745 nan 8.150 nan 0.000 0.548 25 S N 1.610 117.184 115.700 -0.210 0.000 2.686 25 S HA 0.547 5.017 4.470 -0.000 0.000 0.270 25 S C 0.734 175.245 174.600 -0.149 0.000 1.194 25 S CA -0.253 57.831 58.200 -0.193 0.000 0.990 25 S CB 0.257 63.463 63.200 0.010 0.000 1.029 25 S HN 0.455 nan 8.310 nan 0.000 0.560 26 F N 1.303 121.241 119.950 -0.020 0.000 2.234 26 F HA 0.085 4.612 4.527 -0.000 0.000 0.296 26 F C 1.876 177.675 175.800 -0.002 0.000 1.089 26 F CA 1.147 59.139 58.000 -0.012 0.000 1.343 26 F CB -0.055 38.940 39.000 -0.009 0.000 1.040 26 F HN 0.755 nan 8.300 nan 0.000 0.498 27 N N -1.928 116.889 118.700 0.196 0.000 2.235 27 N HA 0.151 4.891 4.740 -0.000 0.000 0.231 27 N C -0.428 175.133 175.510 0.085 0.000 1.177 27 N CA -0.248 52.875 53.050 0.122 0.000 0.874 27 N CB 0.396 38.944 38.487 0.102 0.000 1.097 27 N HN 0.047 nan 8.380 nan 0.000 0.518 28 N N -0.529 118.216 118.700 0.074 0.000 3.227 28 N HA 0.380 5.120 4.740 -0.000 0.000 0.241 28 N C -2.061 173.477 175.510 0.046 0.000 1.480 28 N CA -0.196 52.889 53.050 0.058 0.000 0.886 28 N CB 1.817 40.345 38.487 0.068 0.000 1.406 28 N HN 0.002 nan 8.380 nan 0.000 0.514 29 T N 0.786 115.365 114.554 0.043 0.000 2.900 29 T HA 0.670 5.020 4.350 -0.000 0.000 0.303 29 T C -0.881 173.861 174.700 0.070 0.000 1.142 29 T CA -0.372 61.754 62.100 0.043 0.000 1.007 29 T CB 0.990 69.859 68.868 0.001 0.000 1.156 29 T HN 0.371 nan 8.240 nan 0.000 0.490 30 I N 1.769 122.397 120.570 0.097 0.000 2.569 30 I HA 0.533 4.703 4.170 -0.000 0.000 0.290 30 I C -1.179 175.011 176.117 0.121 0.000 1.088 30 I CA -1.004 60.355 61.300 0.099 0.000 1.047 30 I CB 2.282 40.317 38.000 0.058 0.000 1.237 30 I HN 0.293 nan 8.210 nan 0.000 0.421 31 V N 4.589 124.593 119.914 0.149 0.000 2.409 31 V HA 0.431 4.551 4.120 -0.000 0.000 0.290 31 V C -0.371 175.868 176.094 0.242 0.000 1.017 31 V CA -0.385 62.016 62.300 0.169 0.000 0.841 31 V CB 1.747 33.646 31.823 0.128 0.000 1.003 31 V HN 0.722 nan 8.190 nan 0.000 0.426 32 T N 6.327 121.025 114.554 0.241 0.000 2.791 32 T HA 0.576 4.926 4.350 -0.000 0.000 0.288 32 T C -0.205 174.653 174.700 0.264 0.000 0.999 32 T CA -0.298 61.976 62.100 0.291 0.000 0.952 32 T CB 0.879 69.879 68.868 0.221 0.000 0.938 32 T HN 0.397 nan 8.240 nan 0.000 0.444 33 I N 2.947 123.665 120.570 0.247 0.000 2.365 33 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 33 I C 0.606 176.842 176.117 0.199 0.000 1.004 33 I CA -0.504 60.923 61.300 0.213 0.000 1.311 33 I CB 0.921 39.051 38.000 0.217 0.000 1.401 33 I HN 0.537 nan 8.210 nan 0.000 0.491 34 T N 3.445 118.102 114.554 0.172 0.000 2.896 34 T HA 0.384 4.734 4.350 -0.000 0.000 0.297 34 T C -0.687 174.064 174.700 0.084 0.000 1.108 34 T CA -0.681 61.507 62.100 0.145 0.000 1.004 34 T CB 1.711 70.689 68.868 0.184 0.000 1.159 34 T HN 0.712 nan 8.240 nan 0.000 0.499 35 D N 1.847 122.274 120.400 0.045 0.000 2.362 35 D HA 0.075 4.715 4.640 -0.000 0.000 0.238 35 D C 1.582 177.891 176.300 0.016 0.000 1.212 35 D CA -0.430 53.573 54.000 0.005 0.000 0.902 35 D CB 0.503 41.284 40.800 -0.031 0.000 1.180 35 D HN 0.779 nan 8.370 nan 0.000 0.445 36 R N 0.074 120.573 120.500 -0.003 0.000 2.211 36 R HA -0.208 4.132 4.340 -0.000 0.000 0.240 36 R C 1.048 177.356 176.300 0.013 0.000 1.144 36 R CA 1.014 57.114 56.100 -0.000 0.000 0.992 36 R CB -0.675 29.618 30.300 -0.012 0.000 0.869 36 R HN 0.438 nan 8.270 nan 0.000 0.462 37 Q N 0.597 120.403 119.800 0.010 0.000 2.482 37 Q HA 0.053 4.393 4.340 -0.000 0.000 0.209 37 Q C 0.975 176.995 176.000 0.033 0.000 0.961 37 Q CA 0.889 56.700 55.803 0.013 0.000 0.945 37 Q CB 0.446 29.184 28.738 -0.001 0.000 1.012 37 Q HN 0.729 nan 8.270 nan 0.000 0.515 38 G N 2.266 111.101 108.800 0.060 0.000 2.179 38 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 38 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 38 G C -0.051 174.890 174.900 0.068 0.000 1.010 38 G CA 0.268 45.425 45.100 0.095 0.000 0.736 38 G HN 0.364 nan 8.290 nan 0.000 0.513 39 N N 0.709 119.441 118.700 0.053 0.000 2.437 39 N HA 0.572 5.312 4.740 -0.000 0.000 0.259 39 N C 0.755 176.304 175.510 0.065 0.000 0.983 39 N CA 0.352 53.427 53.050 0.041 0.000 0.937 39 N CB 1.070 39.564 38.487 0.013 0.000 1.122 39 N HN 0.631 nan 8.380 nan 0.000 0.499 40 A N 3.806 126.677 122.820 0.084 0.000 2.609 40 A HA 0.053 4.373 4.320 -0.000 0.000 0.232 40 A C 0.871 178.547 177.584 0.154 0.000 1.041 40 A CA 0.560 52.678 52.037 0.134 0.000 0.753 40 A CB 0.315 19.405 19.000 0.150 0.000 0.966 40 A HN 0.827 nan 8.150 nan 0.000 0.510 41 L N 1.658 123.005 121.223 0.206 0.000 3.327 41 L HA 0.456 4.796 4.340 -0.000 0.000 0.168 41 L C 1.160 178.171 176.870 0.236 0.000 1.196 41 L CA 0.452 55.463 54.840 0.284 0.000 0.848 41 L CB -0.021 42.224 42.059 0.310 0.000 1.459 41 L HN 0.789 nan 8.230 nan 0.000 0.574 42 G N -0.454 108.452 108.800 0.176 0.000 2.662 42 G HA2 0.503 4.463 3.960 -0.000 0.000 0.302 42 G HA3 0.503 4.463 3.960 -0.000 0.000 0.302 42 G C -1.933 173.042 174.900 0.124 0.000 1.389 42 G CA -0.363 44.761 45.100 0.039 0.000 0.998 42 G HN 0.238 nan 8.290 nan 0.000 0.502 43 W N 0.662 121.994 121.300 0.054 0.000 2.882 43 W HA 0.843 5.503 4.660 -0.000 0.000 0.345 43 W C -0.818 175.721 176.519 0.033 0.000 1.125 43 W CA -1.476 55.898 57.345 0.049 0.000 1.167 43 W CB 1.877 31.360 29.460 0.039 0.000 1.431 43 W HN 1.141 nan 8.180 nan 0.000 0.543 44 A N 1.841 124.962 122.820 0.502 0.000 2.555 44 A HA 0.620 4.940 4.320 -0.000 0.000 0.297 44 A C -0.576 177.211 177.584 0.338 0.000 1.060 44 A CA -0.194 52.066 52.037 0.372 0.000 0.710 44 A CB 1.351 20.403 19.000 0.086 0.000 1.282 44 A HN 0.889 nan 8.150 nan 0.000 0.399 45 T N -1.376 113.374 114.554 0.327 0.000 2.807 45 T HA 0.774 5.124 4.350 -0.000 0.000 0.277 45 T C 1.195 175.989 174.700 0.156 0.000 1.006 45 T CA 0.319 62.536 62.100 0.194 0.000 1.006 45 T CB 1.370 70.329 68.868 0.151 0.000 1.274 45 T HN 1.760 nan 8.240 nan 0.000 0.569 46 A N 0.257 123.150 122.820 0.121 0.000 1.855 46 A HA 0.342 4.662 4.320 -0.000 0.000 0.213 46 A C 2.409 180.136 177.584 0.237 0.000 1.195 46 A CA 1.399 53.525 52.037 0.148 0.000 0.610 46 A CB -1.630 17.398 19.000 0.046 0.000 0.837 46 A HN 1.162 nan 8.150 nan 0.000 0.444 47 G N -0.689 108.211 108.800 0.167 0.000 2.479 47 G HA2 0.043 4.003 3.960 -0.000 0.000 0.220 47 G HA3 0.043 4.003 3.960 -0.000 0.000 0.220 47 G C 1.230 176.208 174.900 0.129 0.000 1.115 47 G CA 1.239 46.426 45.100 0.146 0.000 0.757 47 G HN 0.757 nan 8.290 nan 0.000 0.560 48 G N -0.527 108.364 108.800 0.151 0.000 2.986 48 G HA2 0.195 4.155 3.960 -0.000 0.000 0.213 48 G HA3 0.195 4.155 3.960 -0.000 0.000 0.213 48 G C 1.435 176.391 174.900 0.093 0.000 1.156 48 G CA 0.701 45.882 45.100 0.135 0.000 0.763 48 G HN 0.337 nan 8.290 nan 0.000 0.547 49 S N 0.207 115.985 115.700 0.130 0.000 2.605 49 S HA 0.385 4.855 4.470 -0.000 0.000 0.217 49 S C 1.344 175.875 174.600 -0.115 0.000 0.958 49 S CA 0.383 58.637 58.200 0.091 0.000 0.919 49 S CB 0.212 63.566 63.200 0.256 0.000 0.780 49 S HN 1.114 nan 8.310 nan 0.000 0.507 50 G N 1.622 110.357 108.800 -0.107 0.000 2.401 50 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.283 50 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.283 50 G C -0.514 174.045 174.900 -0.568 0.000 1.117 50 G CA -0.576 44.359 45.100 -0.275 0.000 1.051 50 G HN 0.360 nan 8.290 nan 0.000 0.510 51 F N 0.358 120.321 119.950 0.020 0.000 2.557 51 F HA 0.728 5.255 4.527 0.000 0.000 0.316 51 F C 0.290 176.108 175.800 0.030 0.000 1.141 51 F CA -1.079 56.937 58.000 0.027 0.000 0.922 51 F CB 1.899 40.912 39.000 0.022 0.000 1.194 51 F HN 0.059 nan 8.300 nan 0.000 0.443 52 R N 1.411 122.022 120.500 0.186 0.000 2.637 52 R HA 0.740 5.080 4.340 -0.000 0.000 0.291 52 R C 0.653 177.021 176.300 0.113 0.000 0.963 52 R CA -0.438 55.734 56.100 0.119 0.000 0.901 52 R CB 1.162 31.504 30.300 0.070 0.000 1.160 52 R HN 0.823 nan 8.270 nan 0.000 0.457 53 G N 1.408 110.261 108.800 0.088 0.000 2.596 53 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.304 53 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.304 53 G C 1.072 176.018 174.900 0.077 0.000 1.189 53 G CA 1.252 46.395 45.100 0.072 0.000 0.986 53 G HN 0.662 nan 8.290 nan 0.000 0.548 54 S N 0.798 116.539 115.700 0.069 0.000 2.369 54 S HA -0.279 4.191 4.470 -0.000 0.000 0.225 54 S C 2.200 176.842 174.600 0.070 0.000 1.043 54 S CA 2.524 60.762 58.200 0.062 0.000 1.074 54 S CB -0.531 62.703 63.200 0.057 0.000 0.962 54 S HN 0.876 nan 8.310 nan 0.000 0.433 55 R N 1.822 122.385 120.500 0.105 0.000 2.103 55 R HA 0.034 4.374 4.340 -0.000 0.000 0.242 55 R C 2.383 178.693 176.300 0.016 0.000 1.142 55 R CA 1.652 57.816 56.100 0.106 0.000 0.960 55 R CB -0.720 29.758 30.300 0.297 0.000 0.858 55 R HN 0.628 nan 8.270 nan 0.000 0.439 56 K N 0.619 121.074 120.400 0.091 0.000 2.107 56 K HA -0.159 4.161 4.320 -0.000 0.000 0.211 56 K C 0.514 177.109 176.600 -0.009 0.000 1.049 56 K CA 1.955 58.279 56.287 0.062 0.000 0.927 56 K CB -0.075 32.483 32.500 0.097 0.000 0.714 56 K HN 0.339 nan 8.250 nan 0.000 0.452 57 S N 0.139 115.845 115.700 0.011 0.000 2.552 57 S HA 0.062 4.532 4.470 -0.000 0.000 0.246 57 S C 0.018 174.618 174.600 0.000 0.000 1.019 57 S CA -0.401 57.809 58.200 0.017 0.000 1.045 57 S CB 0.235 63.471 63.200 0.060 0.000 0.784 57 S HN 0.325 nan 8.310 nan 0.000 0.453 58 T N -1.179 113.347 114.554 -0.047 0.000 2.925 58 T HA 0.499 4.849 4.350 -0.000 0.000 0.285 58 T C -2.017 172.646 174.700 -0.062 0.000 1.021 58 T CA -2.143 59.937 62.100 -0.034 0.000 1.042 58 T CB 1.849 70.709 68.868 -0.014 0.000 1.037 58 T HN -0.145 nan 8.240 nan 0.000 0.481 59 P HA -0.154 nan 4.420 nan 0.000 0.215 59 P C 1.327 178.612 177.300 -0.025 0.000 1.157 59 P CA 1.129 64.221 63.100 -0.014 0.000 0.874 59 P CB -0.152 31.561 31.700 0.022 0.000 0.790 60 F N 0.884 120.760 119.950 -0.124 0.000 2.365 60 F HA 0.049 4.576 4.527 -0.000 0.000 0.300 60 F C 2.014 177.653 175.800 -0.269 0.000 1.090 60 F CA 1.099 59.016 58.000 -0.138 0.000 1.408 60 F CB -0.598 38.345 39.000 -0.095 0.000 1.060 60 F HN -0.110 nan 8.300 nan 0.000 0.534 61 A N -0.517 121.978 122.820 -0.541 0.000 2.218 61 A HA 0.424 4.744 4.320 -0.000 0.000 0.209 61 A C 2.092 179.351 177.584 -0.543 0.000 1.168 61 A CA 0.794 52.225 52.037 -1.009 0.000 0.804 61 A CB -0.923 17.433 19.000 -1.073 0.000 0.834 61 A HN 0.424 nan 8.150 nan 0.000 0.482 62 A N 0.303 122.931 122.820 -0.321 0.000 1.887 62 A HA -0.003 4.317 4.320 -0.000 0.000 0.210 62 A C 2.137 179.622 177.584 -0.164 0.000 1.221 62 A CA 1.031 52.962 52.037 -0.176 0.000 0.635 62 A CB -0.595 18.343 19.000 -0.103 0.000 0.881 62 A HN 0.608 nan 8.150 nan 0.000 0.456 63 Q N 0.852 120.546 119.800 -0.177 0.000 2.135 63 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 63 Q C 1.744 177.639 176.000 -0.175 0.000 0.981 63 Q CA 2.632 58.351 55.803 -0.140 0.000 0.856 63 Q CB -1.048 27.639 28.738 -0.085 0.000 0.902 63 Q HN 0.652 nan 8.270 nan 0.000 0.425 64 V N -1.322 118.416 119.914 -0.294 0.000 2.427 64 V HA -0.094 4.026 4.120 -0.000 0.000 0.248 64 V C 2.401 178.435 176.094 -0.099 0.000 1.051 64 V CA 1.568 63.733 62.300 -0.225 0.000 1.048 64 V CB -1.185 30.458 31.823 -0.300 0.000 0.666 64 V HN 0.432 nan 8.190 nan 0.000 0.456 65 A N 0.667 123.439 122.820 -0.081 0.000 1.897 65 A HA 0.215 4.535 4.320 -0.000 0.000 0.215 65 A C 2.512 180.089 177.584 -0.012 0.000 1.181 65 A CA 2.005 54.038 52.037 -0.006 0.000 0.620 65 A CB -1.046 17.970 19.000 0.026 0.000 0.821 65 A HN 0.916 nan 8.150 nan 0.000 0.443 66 A N -0.127 122.668 122.820 -0.042 0.000 1.873 66 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 66 A C 2.020 179.550 177.584 -0.089 0.000 1.193 66 A CA 2.055 54.064 52.037 -0.047 0.000 0.629 66 A CB -0.628 18.332 19.000 -0.068 0.000 0.826 66 A HN 0.624 nan 8.150 nan 0.000 0.447 67 E N -0.920 119.213 120.200 -0.112 0.000 2.152 67 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 67 E C 2.052 178.598 176.600 -0.089 0.000 0.983 67 E CA 0.488 56.807 56.400 -0.135 0.000 0.818 67 E CB -0.054 29.576 29.700 -0.116 0.000 0.758 67 E HN 0.498 nan 8.360 nan 0.000 0.467 68 R N -0.595 119.871 120.500 -0.058 0.000 2.343 68 R HA 0.015 4.355 4.340 -0.000 0.000 0.202 68 R C 0.083 176.362 176.300 -0.035 0.000 1.023 68 R CA 0.171 56.248 56.100 -0.039 0.000 1.084 68 R CB -0.319 29.970 30.300 -0.019 0.000 0.956 68 R HN 0.136 nan 8.270 nan 0.000 0.478 69 C N -0.529 118.755 119.300 -0.026 0.000 2.667 69 C HA 0.664 5.124 4.460 -0.000 0.000 0.261 69 C C 0.634 175.644 174.990 0.032 0.000 1.590 69 C CA 0.205 59.227 59.018 0.006 0.000 1.668 69 C CB 0.047 27.825 27.740 0.064 0.000 2.962 69 C HN 0.512 nan 8.230 nan 0.000 0.525 70 A N -0.119 122.709 122.820 0.012 0.000 2.509 70 A HA 0.155 4.475 4.320 -0.000 0.000 0.157 70 A C 1.062 178.675 177.584 0.048 0.000 1.886 70 A CA 0.382 52.478 52.037 0.100 0.000 1.223 70 A CB -0.566 18.392 19.000 -0.070 0.000 1.330 70 A HN 0.385 nan 8.150 nan 0.000 0.381 71 D N 0.582 120.972 120.400 -0.016 0.000 2.317 71 D HA 0.326 4.966 4.640 -0.000 0.000 0.211 71 D C 1.123 177.404 176.300 -0.032 0.000 0.966 71 D CA 1.592 55.579 54.000 -0.022 0.000 0.876 71 D CB 0.388 41.166 40.800 -0.036 0.000 0.927 71 D HN 0.637 nan 8.370 nan 0.000 0.519 72 A N -0.375 122.415 122.820 -0.050 0.000 2.579 72 A HA 0.360 4.680 4.320 -0.000 0.000 0.254 72 A C 0.704 178.216 177.584 -0.121 0.000 0.873 72 A CA -0.064 51.921 52.037 -0.086 0.000 1.106 72 A CB 0.045 18.984 19.000 -0.101 0.000 1.222 72 A HN 0.080 nan 8.150 nan 0.000 0.470 73 V N -3.133 116.731 119.914 -0.085 0.000 3.264 73 V HA 0.370 4.490 4.120 -0.000 0.000 0.262 73 V C 1.034 177.069 176.094 -0.100 0.000 1.616 73 V CA 1.091 63.319 62.300 -0.121 0.000 1.033 73 V CB -0.218 31.582 31.823 -0.038 0.000 0.865 73 V HN 0.234 nan 8.190 nan 0.000 0.420 74 K N 1.002 121.409 120.400 0.012 0.000 2.591 74 K HA 0.073 4.393 4.320 -0.000 0.000 0.197 74 K C 0.946 177.525 176.600 -0.034 0.000 1.026 74 K CA 0.461 56.770 56.287 0.038 0.000 1.127 74 K CB 0.116 32.722 32.500 0.177 0.000 0.871 74 K HN 0.546 nan 8.250 nan 0.000 0.507 75 E N -0.067 120.049 120.200 -0.141 0.000 2.511 75 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 75 E C 0.078 176.622 176.600 -0.094 0.000 1.066 75 E CA 0.460 56.776 56.400 -0.139 0.000 0.871 75 E CB -0.040 29.544 29.700 -0.193 0.000 0.863 75 E HN 0.351 nan 8.360 nan 0.000 0.520 76 Y N 0.587 120.874 120.300 -0.021 0.000 2.495 76 Y HA 0.297 4.847 4.550 -0.000 0.000 0.293 76 Y C 1.422 177.294 175.900 -0.046 0.000 1.186 76 Y CA -0.666 57.416 58.100 -0.031 0.000 1.266 76 Y CB -0.177 38.264 38.460 -0.031 0.000 1.101 76 Y HN 0.064 nan 8.280 nan 0.000 0.517 77 G N 2.170 111.017 108.800 0.079 0.000 2.386 77 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.295 77 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.295 77 G C 0.153 175.039 174.900 -0.024 0.000 0.979 77 G CA 0.367 45.478 45.100 0.019 0.000 1.193 77 G HN 0.369 nan 8.290 nan 0.000 0.508 78 I N -1.809 118.710 120.570 -0.085 0.000 2.312 78 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 78 I C 0.821 176.780 176.117 -0.264 0.000 1.031 78 I CA -0.780 60.414 61.300 -0.176 0.000 1.293 78 I CB 1.084 38.942 38.000 -0.237 0.000 1.403 78 I HN -0.053 nan 8.210 nan 0.000 0.484 79 K N 4.335 124.637 120.400 -0.165 0.000 2.017 79 K HA 0.093 4.413 4.320 -0.000 0.000 0.207 79 K C 0.138 176.654 176.600 -0.141 0.000 1.035 79 K CA 1.015 57.226 56.287 -0.126 0.000 0.947 79 K CB 0.100 32.562 32.500 -0.063 0.000 0.749 79 K HN 0.660 nan 8.250 nan 0.000 0.443 80 N N 1.716 120.349 118.700 -0.111 0.000 2.372 80 N HA 0.261 5.001 4.740 -0.000 0.000 0.285 80 N C -0.677 174.786 175.510 -0.079 0.000 1.008 80 N CA -0.449 52.557 53.050 -0.072 0.000 0.880 80 N CB 1.736 40.202 38.487 -0.035 0.000 1.239 80 N HN 0.028 nan 8.380 nan 0.000 0.484 81 L N -0.832 120.361 121.223 -0.050 0.000 2.408 81 L HA 0.659 4.999 4.340 -0.000 0.000 0.268 81 L C 0.140 177.012 176.870 0.003 0.000 0.986 81 L CA -0.905 53.919 54.840 -0.027 0.000 0.820 81 L CB 1.836 43.882 42.059 -0.022 0.000 1.303 81 L HN 0.399 nan 8.230 nan 0.000 0.411 82 E N 2.735 122.925 120.200 -0.017 0.000 2.343 82 E HA 0.491 4.841 4.350 -0.000 0.000 0.269 82 E C -0.688 175.888 176.600 -0.040 0.000 1.047 82 E CA -0.651 55.736 56.400 -0.022 0.000 0.874 82 E CB 2.354 32.035 29.700 -0.032 0.000 1.033 82 E HN 0.468 nan 8.360 nan 0.000 0.409 83 V N 2.448 122.342 119.914 -0.032 0.000 2.547 83 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 83 V C 0.170 176.222 176.094 -0.070 0.000 1.040 83 V CA -0.736 61.539 62.300 -0.042 0.000 0.913 83 V CB 1.000 32.820 31.823 -0.004 0.000 0.992 83 V HN 0.678 nan 8.190 nan 0.000 0.449 84 M N 4.240 123.777 119.600 -0.106 0.000 2.106 84 M HA 0.497 4.977 4.480 -0.000 0.000 0.288 84 M C -1.113 175.189 176.300 0.004 0.000 0.941 84 M CA -0.327 54.928 55.300 -0.074 0.000 0.934 84 M CB 2.033 34.538 32.600 -0.158 0.000 1.551 84 M HN 0.413 nan 8.290 nan 0.000 0.437 85 V N 3.845 123.763 119.914 0.006 0.000 2.539 85 V HA 0.635 4.755 4.120 -0.000 0.000 0.292 85 V C -0.346 175.745 176.094 -0.005 0.000 1.045 85 V CA -0.527 61.775 62.300 0.003 0.000 0.945 85 V CB 1.874 33.686 31.823 -0.018 0.000 0.993 85 V HN 0.838 nan 8.190 nan 0.000 0.464 86 K N 2.432 122.810 120.400 -0.036 0.000 2.525 86 K HA 0.833 5.153 4.320 -0.000 0.000 0.254 86 K C -0.280 176.208 176.600 -0.186 0.000 0.934 86 K CA -0.327 55.911 56.287 -0.081 0.000 0.802 86 K CB 2.189 34.664 32.500 -0.042 0.000 1.295 86 K HN 1.340 nan 8.250 nan 0.000 0.433 87 G N 1.646 110.327 108.800 -0.198 0.000 2.661 87 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.685 87 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.685 87 G C -3.192 171.531 174.900 -0.294 0.000 1.298 87 G CA -0.481 44.442 45.100 -0.294 0.000 0.855 87 G HN 0.623 nan 8.290 nan 0.000 0.560 88 P HA 0.803 nan 4.420 nan 0.000 0.342 88 P C 0.647 177.682 177.300 -0.442 0.000 1.231 88 P CA 1.008 63.862 63.100 -0.409 0.000 0.801 88 P CB 1.582 32.999 31.700 -0.472 0.000 1.419 89 G N -0.745 107.913 108.800 -0.237 0.000 2.685 89 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.387 89 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.387 89 G C -2.101 172.778 174.900 -0.035 0.000 1.324 89 G CA -0.234 44.831 45.100 -0.057 0.000 0.878 89 G HN 0.466 nan 8.290 nan 0.000 0.527 90 P HA -0.214 nan 4.420 nan 0.000 0.207 90 P C 2.186 179.469 177.300 -0.029 0.000 0.954 90 P CA 2.814 65.909 63.100 -0.009 0.000 0.990 90 P CB -0.914 30.777 31.700 -0.015 0.000 0.721 91 G N -0.038 108.738 108.800 -0.041 0.000 3.289 91 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.242 91 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.242 91 G C 1.315 176.192 174.900 -0.039 0.000 1.044 91 G CA 2.703 47.778 45.100 -0.042 0.000 0.747 91 G HN 0.498 nan 8.290 nan 0.000 1.087 92 R N -0.596 119.874 120.500 -0.051 0.000 3.773 92 R HA -0.324 4.016 4.340 -0.000 0.000 0.455 92 R C 2.388 178.671 176.300 -0.030 0.000 0.245 92 R CA 3.176 59.247 56.100 -0.048 0.000 1.424 92 R CB -1.569 28.701 30.300 -0.049 0.000 0.912 92 R HN 0.806 nan 8.270 nan 0.000 0.591 93 E N -0.092 120.095 120.200 -0.022 0.000 2.318 93 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 93 E C 1.634 178.227 176.600 -0.012 0.000 0.998 93 E CA 0.950 57.341 56.400 -0.014 0.000 0.859 93 E CB -0.051 29.643 29.700 -0.010 0.000 0.812 93 E HN 0.442 nan 8.360 nan 0.000 0.492 94 S N 1.284 116.976 115.700 -0.013 0.000 2.354 94 S HA -0.303 4.167 4.470 -0.000 0.000 0.219 94 S C 2.299 176.888 174.600 -0.019 0.000 1.035 94 S CA 2.562 60.755 58.200 -0.011 0.000 1.037 94 S CB -1.084 62.110 63.200 -0.010 0.000 0.956 94 S HN 0.501 nan 8.310 nan 0.000 0.428 95 T N 1.622 116.159 114.554 -0.028 0.000 2.653 95 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 95 T C 1.817 176.497 174.700 -0.033 0.000 1.035 95 T CA 2.122 64.200 62.100 -0.035 0.000 1.154 95 T CB -0.960 67.893 68.868 -0.026 0.000 0.862 95 T HN 0.547 nan 8.240 nan 0.000 0.441 96 I N 0.457 121.016 120.570 -0.019 0.000 2.151 96 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 96 I C 3.067 179.172 176.117 -0.020 0.000 1.080 96 I CA 1.714 63.007 61.300 -0.013 0.000 1.339 96 I CB -0.607 37.391 38.000 -0.003 0.000 1.039 96 I HN 0.264 nan 8.210 nan 0.000 0.409 97 R N 0.971 121.460 120.500 -0.017 0.000 2.148 97 R HA -0.263 4.077 4.340 -0.000 0.000 0.230 97 R C 2.520 178.799 176.300 -0.034 0.000 1.120 97 R CA 2.137 58.227 56.100 -0.016 0.000 0.902 97 R CB -0.840 29.456 30.300 -0.007 0.000 0.839 97 R HN 0.437 nan 8.270 nan 0.000 0.431 98 A N 1.071 123.864 122.820 -0.045 0.000 1.940 98 A HA -0.244 4.076 4.320 -0.000 0.000 0.221 98 A C 2.145 179.650 177.584 -0.131 0.000 1.190 98 A CA 1.701 53.694 52.037 -0.074 0.000 0.647 98 A CB -0.711 18.240 19.000 -0.081 0.000 0.821 98 A HN 0.293 nan 8.150 nan 0.000 0.457 99 L N 0.259 121.401 121.223 -0.135 0.000 2.012 99 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 99 L C 2.238 179.012 176.870 -0.160 0.000 1.073 99 L CA 2.531 57.242 54.840 -0.214 0.000 0.748 99 L CB -0.768 41.236 42.059 -0.092 0.000 0.891 99 L HN 0.627 nan 8.230 nan 0.000 0.431 100 N N -0.503 118.167 118.700 -0.049 0.000 2.084 100 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 100 N C 1.810 177.311 175.510 -0.016 0.000 1.030 100 N CA 1.752 54.803 53.050 0.002 0.000 0.849 100 N CB -0.282 38.212 38.487 0.012 0.000 1.012 100 N HN 0.395 nan 8.380 nan 0.000 0.423 101 A N 0.727 123.522 122.820 -0.042 0.000 1.859 101 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 101 A C 2.458 180.016 177.584 -0.043 0.000 1.198 101 A CA 2.620 54.637 52.037 -0.034 0.000 0.629 101 A CB -1.676 17.303 19.000 -0.035 0.000 0.830 101 A HN 0.523 nan 8.150 nan 0.000 0.446 102 A N -2.477 120.277 122.820 -0.110 0.000 1.971 102 A HA 0.148 4.468 4.320 -0.000 0.000 0.222 102 A C 2.225 179.810 177.584 0.001 0.000 1.182 102 A CA 2.736 54.705 52.037 -0.114 0.000 0.649 102 A CB -0.848 17.966 19.000 -0.310 0.000 0.818 102 A HN 1.895 nan 8.150 nan 0.000 0.458 103 G N -3.428 105.406 108.800 0.057 0.000 3.967 103 G HA2 0.074 4.034 3.960 -0.000 0.000 0.210 103 G HA3 0.074 4.034 3.960 -0.000 0.000 0.210 103 G C 0.027 175.088 174.900 0.268 0.000 1.127 103 G CA -0.240 44.956 45.100 0.160 0.000 0.887 103 G HN 0.309 nan 8.290 nan 0.000 0.367 104 F N 3.364 123.318 119.950 0.008 0.000 2.259 104 F HA 0.061 4.588 4.527 -0.000 0.000 0.429 104 F C 1.326 177.129 175.800 0.006 0.000 0.880 104 F CA -0.110 57.896 58.000 0.009 0.000 1.107 104 F CB 0.165 39.170 39.000 0.010 0.000 0.851 104 F HN 0.116 nan 8.300 nan 0.000 0.536 105 R N 4.933 125.513 120.500 0.135 0.000 2.347 105 R HA 0.245 4.585 4.340 -0.000 0.000 0.304 105 R C -0.114 176.231 176.300 0.075 0.000 1.072 105 R CA -0.385 55.761 56.100 0.077 0.000 0.980 105 R CB 0.456 30.773 30.300 0.029 0.000 0.986 105 R HN 0.780 nan 8.270 nan 0.000 0.448 106 I N 5.840 126.450 120.570 0.065 0.000 2.243 106 I HA 0.048 4.218 4.170 -0.000 0.000 0.289 106 I C 0.680 176.815 176.117 0.029 0.000 1.140 106 I CA -0.032 61.301 61.300 0.056 0.000 1.289 106 I CB 0.549 38.580 38.000 0.051 0.000 1.498 106 I HN 0.635 nan 8.210 nan 0.000 0.561 107 T N 4.753 119.319 114.554 0.020 0.000 2.580 107 T HA -0.190 4.160 4.350 -0.000 0.000 0.265 107 T C 0.689 175.391 174.700 0.004 0.000 1.063 107 T CA 1.557 63.661 62.100 0.007 0.000 1.170 107 T CB -0.225 68.642 68.868 -0.002 0.000 0.863 107 T HN 0.677 nan 8.240 nan 0.000 0.418 108 N N -0.370 118.331 118.700 0.001 0.000 2.406 108 N HA 0.299 5.040 4.740 -0.000 0.000 0.283 108 N C -1.999 173.507 175.510 -0.007 0.000 1.074 108 N CA -0.501 52.547 53.050 -0.004 0.000 0.916 108 N CB 1.004 39.486 38.487 -0.009 0.000 1.639 108 N HN 0.114 nan 8.380 nan 0.000 0.485 109 I N 2.880 123.446 120.570 -0.005 0.000 2.405 109 I HA 0.259 4.429 4.170 -0.000 0.000 0.280 109 I C 0.027 176.138 176.117 -0.010 0.000 1.027 109 I CA -0.586 60.709 61.300 -0.008 0.000 1.161 109 I CB 1.315 39.313 38.000 -0.003 0.000 1.300 109 I HN 0.633 nan 8.210 nan 0.000 0.463 110 T N 0.990 115.535 114.554 -0.015 0.000 2.895 110 T HA 0.362 4.712 4.350 -0.000 0.000 0.283 110 T C -0.548 174.147 174.700 -0.009 0.000 1.014 110 T CA -0.777 61.316 62.100 -0.011 0.000 1.037 110 T CB 2.579 71.440 68.868 -0.011 0.000 1.006 110 T HN 0.397 nan 8.240 nan 0.000 0.468 111 D N 2.652 123.050 120.400 -0.004 0.000 2.453 111 D HA 0.266 4.906 4.640 -0.000 0.000 0.238 111 D C 0.065 176.367 176.300 0.003 0.000 1.088 111 D CA -0.668 53.329 54.000 -0.005 0.000 0.854 111 D CB 1.421 42.214 40.800 -0.012 0.000 1.076 111 D HN 0.553 nan 8.370 nan 0.000 0.533 112 V N 1.802 121.724 119.914 0.013 0.000 2.412 112 V HA 0.382 4.502 4.120 -0.000 0.000 0.270 112 V C 0.304 176.405 176.094 0.012 0.000 1.169 112 V CA -0.645 61.669 62.300 0.022 0.000 1.319 112 V CB -0.027 31.823 31.823 0.045 0.000 1.467 112 V HN 0.327 nan 8.190 nan 0.000 0.535 113 T N 5.684 120.232 114.554 -0.010 0.000 2.794 113 T HA 0.347 4.697 4.350 -0.000 0.000 0.296 113 T C -2.059 172.635 174.700 -0.009 0.000 0.949 113 T CA -0.416 61.666 62.100 -0.030 0.000 1.101 113 T CB 0.991 69.825 68.868 -0.057 0.000 0.905 113 T HN 0.589 nan 8.240 nan 0.000 0.516 114 P HA 0.171 nan 4.420 nan 0.000 0.262 114 P C -0.673 176.640 177.300 0.021 0.000 1.199 114 P CA -0.058 63.052 63.100 0.017 0.000 0.763 114 P CB 0.477 32.187 31.700 0.016 0.000 0.790 115 I N 5.706 126.303 120.570 0.044 0.000 2.563 115 I HA 0.273 4.443 4.170 -0.000 0.000 0.276 115 I C -2.239 173.936 176.117 0.097 0.000 1.074 115 I CA -2.759 58.565 61.300 0.040 0.000 1.124 115 I CB 1.983 39.988 38.000 0.008 0.000 1.225 115 I HN 0.183 nan 8.210 nan 0.000 0.482 116 P HA 0.119 nan 4.420 nan 0.000 0.269 116 P C -0.518 176.902 177.300 0.200 0.000 1.215 116 P CA 0.109 63.304 63.100 0.157 0.000 0.780 116 P CB 0.581 32.331 31.700 0.083 0.000 0.898 117 H N 0.660 119.732 119.070 0.004 0.000 2.610 117 H HA 0.235 4.791 4.556 -0.000 0.000 0.302 117 H C -0.063 175.268 175.328 0.004 0.000 1.063 117 H CA -0.340 55.711 56.048 0.004 0.000 1.159 117 H CB -1.195 28.570 29.762 0.004 0.000 1.427 117 H HN 0.498 nan 8.280 nan 0.000 0.553 118 N N -0.623 118.139 118.700 0.103 0.000 3.251 118 N HA -0.102 4.638 4.740 -0.000 0.000 0.258 118 N C 0.458 175.998 175.510 0.050 0.000 1.076 118 N CA 0.100 53.184 53.050 0.058 0.000 0.671 118 N CB -0.813 37.699 38.487 0.043 0.000 1.089 118 N HN 0.590 nan 8.380 nan 0.000 0.583 119 G N -0.321 108.506 108.800 0.046 0.000 2.529 119 G HA2 0.224 4.184 3.960 -0.000 0.000 0.220 119 G HA3 0.224 4.184 3.960 -0.000 0.000 0.220 119 G C 0.410 175.325 174.900 0.024 0.000 1.976 119 G CA 0.258 45.377 45.100 0.032 0.000 0.789 119 G HN 0.462 nan 8.290 nan 0.000 0.695 120 C N 1.484 120.798 119.300 0.023 0.000 2.644 120 C HA 0.489 4.949 4.460 -0.000 0.000 0.417 120 C C 1.007 176.009 174.990 0.019 0.000 1.304 120 C CA -0.572 58.458 59.018 0.019 0.000 2.035 120 C CB -0.156 27.594 27.740 0.018 0.000 2.673 120 C HN 0.398 nan 8.230 nan 0.000 0.602 121 R N 2.210 122.719 120.500 0.016 0.000 2.491 121 R HA 0.262 4.602 4.340 -0.000 0.000 0.283 121 R C -2.039 174.271 176.300 0.016 0.000 1.072 121 R CA -0.624 55.485 56.100 0.015 0.000 1.048 121 R CB 0.272 30.579 30.300 0.011 0.000 0.983 121 R HN 0.562 nan 8.270 nan 0.000 0.450 122 P HA 0.148 nan 4.420 nan 0.000 0.274 122 P C -2.387 174.922 177.300 0.015 0.000 1.231 122 P CA -1.138 61.974 63.100 0.019 0.000 0.790 122 P CB 0.082 31.794 31.700 0.020 0.000 0.951 123 P HA 0.016 nan 4.420 nan 0.000 0.264 123 P C 0.646 177.951 177.300 0.007 0.000 1.193 123 P CA -0.100 63.007 63.100 0.012 0.000 0.763 123 P CB 1.182 32.890 31.700 0.014 0.000 0.810 124 K N 3.627 124.030 120.400 0.005 0.000 1.987 124 K HA -0.217 4.103 4.320 -0.000 0.000 0.216 124 K C 0.858 177.457 176.600 -0.001 0.000 1.051 124 K CA 1.638 57.926 56.287 0.002 0.000 0.942 124 K CB -0.146 32.355 32.500 0.001 0.000 0.722 124 K HN 0.405 nan 8.250 nan 0.000 0.444 125 K N -0.778 119.621 120.400 -0.001 0.000 2.086 125 K HA -0.252 4.068 4.320 -0.000 0.000 0.169 125 K C -0.550 176.044 176.600 -0.010 0.000 1.526 125 K CA 1.696 57.980 56.287 -0.005 0.000 0.602 125 K CB -0.904 31.593 32.500 -0.004 0.000 0.605 125 K HN 0.301 nan 8.250 nan 0.000 0.921 126 R N 1.666 122.156 120.500 -0.016 0.000 2.448 126 R HA -0.179 4.161 4.340 -0.000 0.000 0.272 126 R C 0.593 176.882 176.300 -0.019 0.000 0.935 126 R CA 1.480 57.566 56.100 -0.023 0.000 1.084 126 R CB -0.448 29.830 30.300 -0.036 0.000 0.840 126 R HN 0.692 nan 8.270 nan 0.000 0.432 127 R N 0.457 120.946 120.500 -0.018 0.000 2.397 127 R HA 0.076 4.416 4.340 -0.000 0.000 0.162 127 R C -1.331 174.961 176.300 -0.014 0.000 1.228 127 R CA -0.170 55.921 56.100 -0.015 0.000 0.770 127 R CB -0.268 30.026 30.300 -0.011 0.000 1.357 127 R HN 0.342 nan 8.270 nan 0.000 0.473 128 V N 0.000 119.904 119.914 -0.017 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 128 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556