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 2qbj_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 0.000 176.184 176.300 -0.193 0.000 0.893 12 R CA 0.000 55.876 56.100 -0.373 0.000 0.921 12 R CB 0.000 29.980 30.300 -0.533 0.000 0.687 13 K N 0.953 121.300 120.400 -0.089 0.000 2.481 13 K HA 0.233 4.553 4.320 -0.000 0.000 0.210 13 K C -0.585 176.080 176.600 0.109 0.000 1.161 13 K CA -0.266 56.061 56.287 0.068 0.000 1.023 13 K CB 1.047 33.660 32.500 0.188 0.000 0.971 13 K HN 0.009 nan 8.250 nan 0.000 0.577 14 Q N 0.272 120.149 119.800 0.129 0.000 2.397 14 Q HA -0.146 4.194 4.340 -0.000 0.000 0.339 14 Q C 0.494 176.571 176.000 0.129 0.000 1.314 14 Q CA 0.389 56.262 55.803 0.117 0.000 0.927 14 Q CB -1.883 26.892 28.738 0.062 0.000 1.037 14 Q HN 0.130 nan 8.270 nan 0.000 0.305 15 V N -0.401 119.607 119.914 0.155 0.000 2.992 15 V HA -0.117 4.003 4.120 -0.000 0.000 0.250 15 V C 1.573 177.709 176.094 0.070 0.000 1.090 15 V CA 1.171 63.529 62.300 0.096 0.000 1.101 15 V CB 0.000 31.857 31.823 0.056 0.000 0.743 15 V HN 0.839 nan 8.190 nan 0.000 0.468 16 S N 0.001 115.752 115.700 0.085 0.000 1.794 16 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 16 S C 0.363 175.006 174.600 0.072 0.000 0.924 16 S CA 1.802 60.046 58.200 0.073 0.000 1.546 16 S CB -1.123 62.108 63.200 0.052 0.000 2.033 16 S HN 0.922 nan 8.310 nan 0.000 0.543 17 D N 0.661 121.090 120.400 0.048 0.000 2.891 17 D HA 0.588 5.228 4.640 -0.000 0.000 0.224 17 D C -0.116 176.183 176.300 -0.002 0.000 1.321 17 D CA 0.196 54.214 54.000 0.031 0.000 0.929 17 D CB 1.294 42.109 40.800 0.025 0.000 1.551 17 D HN 0.514 nan 8.370 nan 0.000 0.574 18 G N 0.081 108.863 108.800 -0.030 0.000 3.247 18 G HA2 0.733 4.693 3.960 -0.000 0.000 0.226 18 G HA3 0.733 4.693 3.960 -0.000 0.000 0.226 18 G C -0.737 174.103 174.900 -0.100 0.000 1.220 18 G CA -0.381 44.681 45.100 -0.062 0.000 0.875 18 G HN 0.822 nan 8.290 nan 0.000 0.606 19 V N -3.089 116.743 119.914 -0.136 0.000 2.914 19 V HA 0.896 5.016 4.120 -0.000 0.000 0.314 19 V C -0.216 175.711 176.094 -0.278 0.000 1.084 19 V CA -0.860 61.309 62.300 -0.218 0.000 0.963 19 V CB 1.385 33.050 31.823 -0.264 0.000 1.025 19 V HN 1.573 nan 8.190 nan 0.000 0.432 20 A N 2.526 125.157 122.820 -0.316 0.000 2.267 20 A HA 0.706 5.026 4.320 -0.000 0.000 0.315 20 A C -0.362 177.058 177.584 -0.275 0.000 1.297 20 A CA -0.540 51.343 52.037 -0.255 0.000 0.865 20 A CB 0.117 18.980 19.000 -0.229 0.000 1.165 20 A HN 0.959 nan 8.150 nan 0.000 0.513 21 H N 2.083 121.132 119.070 -0.036 0.000 2.548 21 H HA 0.478 5.034 4.556 -0.000 0.000 0.331 21 H C -0.627 174.702 175.328 0.003 0.000 1.093 21 H CA 0.209 56.248 56.048 -0.016 0.000 1.367 21 H CB 1.326 31.079 29.762 -0.015 0.000 1.455 21 H HN 0.539 nan 8.280 nan 0.000 0.519 22 I N 2.626 123.272 120.570 0.128 0.000 2.478 22 I HA 0.042 4.212 4.170 -0.000 0.000 0.287 22 I C -0.246 175.936 176.117 0.109 0.000 1.042 22 I CA -0.552 60.801 61.300 0.089 0.000 1.067 22 I CB 1.618 39.635 38.000 0.028 0.000 1.233 22 I HN 0.500 nan 8.210 nan 0.000 0.431 23 H N 5.764 124.830 119.070 -0.008 0.000 2.702 23 H HA 0.515 5.071 4.556 -0.000 0.000 0.252 23 H C 0.093 175.393 175.328 -0.046 0.000 1.493 23 H CA -0.453 55.575 56.048 -0.033 0.000 1.273 23 H CB 0.789 30.523 29.762 -0.047 0.000 1.537 23 H HN 0.677 nan 8.280 nan 0.000 0.547 24 A N 3.737 126.450 122.820 -0.178 0.000 2.906 24 A HA 0.278 4.598 4.320 -0.000 0.000 0.289 24 A C 0.383 177.785 177.584 -0.304 0.000 1.675 24 A CA -0.038 51.885 52.037 -0.191 0.000 1.372 24 A CB -0.884 18.012 19.000 -0.172 0.000 1.091 24 A HN 0.647 nan 8.150 nan 0.000 0.579 25 S N 0.672 116.227 115.700 -0.243 0.000 2.585 25 S HA 0.516 4.986 4.470 -0.000 0.000 0.277 25 S C 0.457 174.986 174.600 -0.119 0.000 1.241 25 S CA -0.456 57.619 58.200 -0.209 0.000 1.041 25 S CB 0.301 63.455 63.200 -0.077 0.000 0.987 25 S HN 0.364 nan 8.310 nan 0.000 0.512 26 F N 1.739 121.657 119.950 -0.052 0.000 2.411 26 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 26 F C 1.901 177.687 175.800 -0.023 0.000 1.077 26 F CA 1.045 59.024 58.000 -0.034 0.000 1.439 26 F CB -0.322 38.661 39.000 -0.029 0.000 1.085 26 F HN 0.612 nan 8.300 nan 0.000 0.564 27 N N -1.520 117.264 118.700 0.141 0.000 2.297 27 N HA 0.090 4.830 4.740 -0.000 0.000 0.208 27 N C -0.214 175.330 175.510 0.056 0.000 1.176 27 N CA 0.172 53.276 53.050 0.090 0.000 0.882 27 N CB 0.518 39.055 38.487 0.083 0.000 1.134 27 N HN 0.250 nan 8.380 nan 0.000 0.489 28 N N -0.622 118.107 118.700 0.048 0.000 2.591 28 N HA 0.308 5.048 4.740 -0.000 0.000 0.263 28 N C -1.745 173.789 175.510 0.040 0.000 1.308 28 N CA -0.272 52.808 53.050 0.050 0.000 0.837 28 N CB 1.956 40.486 38.487 0.071 0.000 1.548 28 N HN -0.169 nan 8.380 nan 0.000 0.493 29 T N 0.016 114.601 114.554 0.051 0.000 3.089 29 T HA 0.356 4.706 4.350 -0.000 0.000 0.340 29 T C -0.167 174.584 174.700 0.084 0.000 1.008 29 T CA -0.625 61.505 62.100 0.049 0.000 1.096 29 T CB -0.337 68.539 68.868 0.014 0.000 1.024 29 T HN 0.451 nan 8.240 nan 0.000 0.477 30 I N 0.654 121.287 120.570 0.105 0.000 2.488 30 I HA 0.856 5.026 4.170 -0.000 0.000 0.299 30 I C -0.362 175.826 176.117 0.118 0.000 0.984 30 I CA -1.461 59.905 61.300 0.110 0.000 1.250 30 I CB 1.736 39.754 38.000 0.030 0.000 1.389 30 I HN 0.381 nan 8.210 nan 0.000 0.488 31 V N 1.713 121.719 119.914 0.154 0.000 2.378 31 V HA 0.526 4.646 4.120 -0.000 0.000 0.288 31 V C -0.112 176.097 176.094 0.192 0.000 1.016 31 V CA -0.202 62.179 62.300 0.135 0.000 0.840 31 V CB 0.718 32.598 31.823 0.095 0.000 0.994 31 V HN 0.836 nan 8.190 nan 0.000 0.431 32 T N 7.258 121.915 114.554 0.171 0.000 2.821 32 T HA 0.561 4.911 4.350 -0.000 0.000 0.307 32 T C -0.091 174.701 174.700 0.152 0.000 1.034 32 T CA -0.224 62.003 62.100 0.212 0.000 0.953 32 T CB 0.603 69.554 68.868 0.139 0.000 0.968 32 T HN 0.541 nan 8.240 nan 0.000 0.462 33 I N 3.672 124.300 120.570 0.097 0.000 2.395 33 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 33 I C 0.813 176.928 176.117 -0.003 0.000 1.023 33 I CA -0.104 61.194 61.300 -0.003 0.000 1.350 33 I CB 0.855 38.823 38.000 -0.054 0.000 1.409 33 I HN 0.588 nan 8.210 nan 0.000 0.507 34 T N 3.863 118.400 114.554 -0.027 0.000 2.942 34 T HA 0.338 4.688 4.350 -0.000 0.000 0.327 34 T C -0.911 173.752 174.700 -0.062 0.000 1.360 34 T CA -0.849 61.226 62.100 -0.041 0.000 1.055 34 T CB 1.318 70.214 68.868 0.047 0.000 1.261 34 T HN 0.634 nan 8.240 nan 0.000 0.485 35 D N 2.457 122.805 120.400 -0.086 0.000 2.370 35 D HA 0.073 4.713 4.640 -0.000 0.000 0.235 35 D C 1.241 177.525 176.300 -0.028 0.000 1.228 35 D CA -0.260 53.704 54.000 -0.061 0.000 0.884 35 D CB 0.582 41.348 40.800 -0.056 0.000 1.201 35 D HN 0.636 nan 8.370 nan 0.000 0.456 36 R N -0.153 120.332 120.500 -0.024 0.000 2.303 36 R HA -0.147 4.193 4.340 -0.000 0.000 0.225 36 R C 1.692 177.996 176.300 0.006 0.000 1.114 36 R CA 0.869 56.961 56.100 -0.013 0.000 1.007 36 R CB -0.160 30.132 30.300 -0.013 0.000 0.861 36 R HN 0.517 nan 8.270 nan 0.000 0.471 37 Q N -0.959 118.843 119.800 0.004 0.000 2.083 37 Q HA -0.016 4.324 4.340 -0.000 0.000 0.198 37 Q C 1.721 177.732 176.000 0.019 0.000 0.969 37 Q CA 1.655 57.463 55.803 0.009 0.000 0.838 37 Q CB 0.262 29.001 28.738 0.003 0.000 0.900 37 Q HN 0.587 nan 8.270 nan 0.000 0.436 38 G N 0.099 108.916 108.800 0.029 0.000 2.545 38 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.195 38 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.195 38 G C 0.130 175.039 174.900 0.016 0.000 1.009 38 G CA -0.375 44.751 45.100 0.043 0.000 0.703 38 G HN 0.222 nan 8.290 nan 0.000 0.479 39 N N 2.543 121.243 118.700 -0.000 0.000 2.394 39 N HA 0.361 5.101 4.740 -0.000 0.000 0.277 39 N C 0.834 176.333 175.510 -0.019 0.000 1.346 39 N CA 0.922 53.967 53.050 -0.009 0.000 0.910 39 N CB 0.930 39.411 38.487 -0.010 0.000 1.201 39 N HN 0.820 nan 8.380 nan 0.000 0.488 40 A N 3.548 126.371 122.820 0.005 0.000 2.566 40 A HA -0.002 4.318 4.320 -0.000 0.000 0.245 40 A C 1.380 178.953 177.584 -0.018 0.000 1.056 40 A CA 0.184 52.238 52.037 0.029 0.000 0.757 40 A CB 0.097 19.149 19.000 0.088 0.000 0.979 40 A HN 0.775 nan 8.150 nan 0.000 0.508 41 L N 2.262 123.426 121.223 -0.098 0.000 2.470 41 L HA 0.371 4.711 4.340 -0.000 0.000 0.219 41 L C 1.195 178.020 176.870 -0.074 0.000 1.071 41 L CA 0.695 55.352 54.840 -0.305 0.000 0.850 41 L CB -0.030 41.643 42.059 -0.643 0.000 1.040 41 L HN 0.871 nan 8.230 nan 0.000 0.475 42 G N -0.719 108.093 108.800 0.021 0.000 2.411 42 G HA2 0.388 4.348 3.960 -0.000 0.000 0.295 42 G HA3 0.388 4.348 3.960 -0.000 0.000 0.295 42 G C -2.422 172.553 174.900 0.126 0.000 1.542 42 G CA -0.543 44.574 45.100 0.029 0.000 0.814 42 G HN 0.075 nan 8.290 nan 0.000 0.557 43 W N -0.253 121.057 121.300 0.017 0.000 3.137 43 W HA 0.825 5.485 4.660 -0.000 0.000 0.324 43 W C -1.003 175.525 176.519 0.015 0.000 1.253 43 W CA -1.134 56.217 57.345 0.010 0.000 1.183 43 W CB 1.373 30.833 29.460 0.001 0.000 1.424 43 W HN 1.487 nan 8.180 nan 0.000 0.566 44 A N 1.291 124.385 122.820 0.456 0.000 2.498 44 A HA 0.746 5.066 4.320 -0.000 0.000 0.298 44 A C -1.328 176.534 177.584 0.463 0.000 1.075 44 A CA -0.597 51.626 52.037 0.311 0.000 0.714 44 A CB 1.977 21.043 19.000 0.109 0.000 1.299 44 A HN 0.671 nan 8.150 nan 0.000 0.407 45 T N 0.081 114.870 114.554 0.391 0.000 2.886 45 T HA 0.561 4.911 4.350 -0.000 0.000 0.292 45 T C 1.117 175.928 174.700 0.186 0.000 1.012 45 T CA 0.405 62.670 62.100 0.276 0.000 0.982 45 T CB 1.281 70.321 68.868 0.287 0.000 1.018 45 T HN 1.654 nan 8.240 nan 0.000 0.451 46 A N 4.159 127.074 122.820 0.159 0.000 1.842 46 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 46 A C 2.400 180.136 177.584 0.253 0.000 1.206 46 A CA 2.463 54.617 52.037 0.195 0.000 0.630 46 A CB -1.667 17.411 19.000 0.129 0.000 0.839 46 A HN 1.215 nan 8.150 nan 0.000 0.447 47 G N -1.179 107.737 108.800 0.194 0.000 2.485 47 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.221 47 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.221 47 G C 1.345 176.323 174.900 0.129 0.000 1.115 47 G CA 1.355 46.565 45.100 0.184 0.000 0.751 47 G HN 0.903 nan 8.290 nan 0.000 0.567 48 G N -0.391 108.482 108.800 0.122 0.000 2.572 48 G HA2 0.104 4.064 3.960 -0.000 0.000 0.216 48 G HA3 0.104 4.064 3.960 -0.000 0.000 0.216 48 G C 1.197 176.096 174.900 -0.001 0.000 1.133 48 G CA 0.637 45.790 45.100 0.089 0.000 0.791 48 G HN 0.347 nan 8.290 nan 0.000 0.538 49 S N 0.772 116.445 115.700 -0.045 0.000 2.849 49 S HA 0.488 4.958 4.470 -0.000 0.000 0.244 49 S C 1.244 175.510 174.600 -0.556 0.000 1.297 49 S CA 0.336 58.404 58.200 -0.221 0.000 1.241 49 S CB -0.342 62.752 63.200 -0.176 0.000 0.958 49 S HN 0.974 nan 8.310 nan 0.000 0.489 50 G N 2.377 110.960 108.800 -0.363 0.000 2.833 50 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 50 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 50 G C -0.142 174.605 174.900 -0.255 0.000 1.412 50 G CA -0.298 44.560 45.100 -0.404 0.000 0.986 50 G HN 0.666 nan 8.290 nan 0.000 0.556 51 F N 3.215 123.163 119.950 -0.003 0.000 2.547 51 F HA 0.481 5.008 4.527 -0.000 0.000 0.386 51 F C 0.994 176.799 175.800 0.008 0.000 1.031 51 F CA -0.276 57.728 58.000 0.007 0.000 1.255 51 F CB -0.193 38.812 39.000 0.007 0.000 0.947 51 F HN 0.595 nan 8.300 nan 0.000 0.574 52 R N 1.787 122.439 120.500 0.254 0.000 2.943 52 R HA 0.642 4.982 4.340 -0.000 0.000 0.246 52 R C 1.189 177.556 176.300 0.112 0.000 1.201 52 R CA -0.363 55.834 56.100 0.161 0.000 1.056 52 R CB 0.396 30.757 30.300 0.101 0.000 1.243 52 R HN 0.916 nan 8.270 nan 0.000 0.498 53 G N 0.802 109.648 108.800 0.078 0.000 2.702 53 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.342 53 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.342 53 G C 1.147 176.067 174.900 0.034 0.000 1.258 53 G CA 2.222 47.353 45.100 0.051 0.000 0.990 53 G HN 0.703 nan 8.290 nan 0.000 0.548 54 S N 0.165 115.881 115.700 0.027 0.000 2.359 54 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 54 S C 2.222 176.811 174.600 -0.018 0.000 1.038 54 S CA 2.339 60.545 58.200 0.010 0.000 1.051 54 S CB -0.407 62.802 63.200 0.015 0.000 0.944 54 S HN 0.663 nan 8.310 nan 0.000 0.433 55 R N 2.105 122.594 120.500 -0.019 0.000 2.148 55 R HA -0.042 4.298 4.340 -0.000 0.000 0.227 55 R C 2.387 178.498 176.300 -0.316 0.000 1.103 55 R CA 1.661 57.696 56.100 -0.108 0.000 0.983 55 R CB -0.459 29.834 30.300 -0.011 0.000 0.874 55 R HN 0.853 nan 8.270 nan 0.000 0.451 56 K N -0.794 119.509 120.400 -0.161 0.000 2.365 56 K HA -0.007 4.313 4.320 -0.000 0.000 0.199 56 K C 1.265 177.774 176.600 -0.152 0.000 1.045 56 K CA 1.363 57.547 56.287 -0.171 0.000 0.962 56 K CB -0.011 32.551 32.500 0.103 0.000 0.759 56 K HN -0.171 nan 8.250 nan 0.000 0.469 57 S N 1.319 116.958 115.700 -0.102 0.000 2.582 57 S HA 0.073 4.543 4.470 -0.000 0.000 0.249 57 S C -0.271 174.293 174.600 -0.061 0.000 1.072 57 S CA -0.390 57.781 58.200 -0.047 0.000 1.115 57 S CB -0.510 62.696 63.200 0.010 0.000 0.790 57 S HN 0.533 nan 8.310 nan 0.000 0.459 58 T N -1.230 113.244 114.554 -0.134 0.000 2.950 58 T HA 0.546 4.896 4.350 -0.000 0.000 0.288 58 T C -1.772 172.889 174.700 -0.065 0.000 1.035 58 T CA -1.744 60.303 62.100 -0.089 0.000 1.028 58 T CB 1.585 70.391 68.868 -0.103 0.000 1.109 58 T HN -0.059 nan 8.240 nan 0.000 0.514 59 P HA -0.105 nan 4.420 nan 0.000 0.216 59 P C 1.496 178.849 177.300 0.087 0.000 1.153 59 P CA 1.059 64.179 63.100 0.033 0.000 0.848 59 P CB -0.131 31.598 31.700 0.048 0.000 0.787 60 F N 1.392 121.312 119.950 -0.050 0.000 2.091 60 F HA -0.237 4.290 4.527 -0.000 0.000 0.299 60 F C 2.331 178.134 175.800 0.005 0.000 1.103 60 F CA 1.611 59.601 58.000 -0.016 0.000 1.228 60 F CB -0.577 38.411 39.000 -0.020 0.000 0.984 60 F HN -0.061 nan 8.300 nan 0.000 0.477 61 A N 0.952 123.538 122.820 -0.390 0.000 1.896 61 A HA -0.329 3.991 4.320 -0.000 0.000 0.220 61 A C 2.353 179.871 177.584 -0.111 0.000 1.206 61 A CA 2.525 54.282 52.037 -0.467 0.000 0.647 61 A CB -1.744 16.914 19.000 -0.571 0.000 0.828 61 A HN 0.616 nan 8.150 nan 0.000 0.455 62 A N -1.234 121.552 122.820 -0.057 0.000 2.019 62 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 62 A C 2.163 179.766 177.584 0.031 0.000 1.164 62 A CA 1.854 53.897 52.037 0.010 0.000 0.644 62 A CB -0.529 18.477 19.000 0.011 0.000 0.805 62 A HN 0.752 nan 8.150 nan 0.000 0.449 63 Q N -0.393 119.432 119.800 0.041 0.000 1.993 63 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 63 Q C 2.014 178.063 176.000 0.080 0.000 0.984 63 Q CA 2.169 58.035 55.803 0.104 0.000 0.837 63 Q CB -0.375 28.509 28.738 0.244 0.000 0.902 63 Q HN 0.421 nan 8.270 nan 0.000 0.423 64 V N 0.640 120.550 119.914 -0.006 0.000 2.392 64 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 64 V C 2.082 178.187 176.094 0.017 0.000 1.059 64 V CA 2.147 64.445 62.300 -0.003 0.000 1.051 64 V CB -0.735 31.003 31.823 -0.142 0.000 0.658 64 V HN 0.542 nan 8.190 nan 0.000 0.455 65 A N 0.058 122.896 122.820 0.031 0.000 1.858 65 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 65 A C 2.508 180.132 177.584 0.067 0.000 1.190 65 A CA 2.309 54.380 52.037 0.056 0.000 0.617 65 A CB -1.300 17.753 19.000 0.089 0.000 0.827 65 A HN 0.897 nan 8.150 nan 0.000 0.443 66 A N 0.978 123.841 122.820 0.072 0.000 1.859 66 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 66 A C 2.018 179.659 177.584 0.095 0.000 1.209 66 A CA 2.476 54.559 52.037 0.077 0.000 0.639 66 A CB -1.106 17.938 19.000 0.073 0.000 0.835 66 A HN 0.811 nan 8.150 nan 0.000 0.450 67 E N -0.363 119.899 120.200 0.104 0.000 2.171 67 E HA -0.307 4.043 4.350 -0.000 0.000 0.197 67 E C 2.069 178.722 176.600 0.087 0.000 0.997 67 E CA 1.525 57.994 56.400 0.115 0.000 0.810 67 E CB -0.386 29.373 29.700 0.099 0.000 0.738 67 E HN 0.627 nan 8.360 nan 0.000 0.467 68 R N 0.351 120.885 120.500 0.056 0.000 2.152 68 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 68 R C 2.241 178.552 176.300 0.018 0.000 1.117 68 R CA 1.378 57.491 56.100 0.022 0.000 0.981 68 R CB -0.577 29.722 30.300 -0.002 0.000 0.870 68 R HN 0.381 nan 8.270 nan 0.000 0.451 69 C N -0.411 118.918 119.300 0.049 0.000 2.500 69 C HA 0.202 4.662 4.460 -0.000 0.000 0.279 69 C C 2.797 177.836 174.990 0.081 0.000 1.288 69 C CA 0.788 59.833 59.018 0.045 0.000 1.710 69 C CB -0.874 26.908 27.740 0.070 0.000 2.052 69 C HN 0.679 nan 8.230 nan 0.000 0.488 70 A N 0.085 122.999 122.820 0.157 0.000 1.940 70 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 70 A C 1.823 179.501 177.584 0.157 0.000 1.176 70 A CA 2.306 54.508 52.037 0.274 0.000 0.631 70 A CB -0.943 18.327 19.000 0.450 0.000 0.814 70 A HN 0.660 nan 8.150 nan 0.000 0.446 71 D N -0.833 119.619 120.400 0.086 0.000 2.411 71 D HA 0.073 4.713 4.640 -0.000 0.000 0.226 71 D C 1.336 177.653 176.300 0.028 0.000 0.988 71 D CA 1.132 55.155 54.000 0.039 0.000 0.938 71 D CB -0.054 40.753 40.800 0.012 0.000 0.883 71 D HN 0.398 nan 8.370 nan 0.000 0.525 72 A N -0.986 121.864 122.820 0.049 0.000 1.975 72 A HA 0.127 4.447 4.320 -0.000 0.000 0.197 72 A C 2.043 179.708 177.584 0.135 0.000 1.537 72 A CA 0.540 52.603 52.037 0.044 0.000 0.972 72 A CB -0.079 18.908 19.000 -0.023 0.000 1.019 72 A HN 0.177 nan 8.150 nan 0.000 0.488 73 V N -1.725 118.285 119.914 0.161 0.000 2.951 73 V HA 0.063 4.183 4.120 -0.000 0.000 0.255 73 V C 1.842 178.097 176.094 0.269 0.000 1.088 73 V CA 1.794 64.229 62.300 0.225 0.000 1.109 73 V CB -0.709 31.186 31.823 0.120 0.000 0.724 73 V HN 0.378 nan 8.190 nan 0.000 0.471 74 K N 0.815 121.355 120.400 0.233 0.000 2.057 74 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 74 K C 2.208 178.882 176.600 0.123 0.000 1.049 74 K CA 1.843 58.235 56.287 0.175 0.000 0.931 74 K CB -0.192 32.348 32.500 0.067 0.000 0.714 74 K HN 0.620 nan 8.250 nan 0.000 0.440 75 E N -0.030 120.226 120.200 0.094 0.000 2.331 75 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 75 E C 1.411 178.031 176.600 0.033 0.000 1.008 75 E CA 1.090 57.511 56.400 0.034 0.000 0.843 75 E CB -0.525 29.170 29.700 -0.007 0.000 0.761 75 E HN 0.473 nan 8.360 nan 0.000 0.507 76 Y N 1.256 121.576 120.300 0.033 0.000 2.632 76 Y HA 0.105 4.655 4.550 -0.000 0.000 0.301 76 Y C 1.148 177.070 175.900 0.037 0.000 1.172 76 Y CA 0.718 58.838 58.100 0.033 0.000 1.328 76 Y CB 0.114 38.598 38.460 0.042 0.000 1.016 76 Y HN 0.222 nan 8.280 nan 0.000 0.529 77 G N 1.242 110.144 108.800 0.169 0.000 2.341 77 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.278 77 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.278 77 G C -0.483 174.501 174.900 0.139 0.000 1.111 77 G CA -0.094 45.078 45.100 0.120 0.000 0.982 77 G HN 0.125 nan 8.290 nan 0.000 0.502 78 I N -0.243 120.426 120.570 0.165 0.000 2.437 78 I HA 0.493 4.663 4.170 -0.000 0.000 0.298 78 I C 0.825 177.047 176.117 0.174 0.000 0.984 78 I CA -0.735 60.681 61.300 0.193 0.000 1.214 78 I CB 1.628 39.805 38.000 0.295 0.000 1.365 78 I HN 0.166 nan 8.210 nan 0.000 0.469 79 K N 3.885 124.384 120.400 0.164 0.000 2.494 79 K HA 0.175 4.495 4.320 -0.000 0.000 0.201 79 K C 0.128 176.843 176.600 0.192 0.000 1.338 79 K CA 0.274 56.634 56.287 0.122 0.000 0.935 79 K CB 0.152 32.694 32.500 0.069 0.000 1.514 79 K HN 0.753 nan 8.250 nan 0.000 0.490 80 N N 1.151 119.947 118.700 0.160 0.000 2.381 80 N HA 0.705 5.445 4.740 -0.000 0.000 0.294 80 N C -0.564 174.995 175.510 0.082 0.000 1.216 80 N CA -1.024 52.109 53.050 0.138 0.000 0.803 80 N CB 2.364 40.895 38.487 0.074 0.000 1.372 80 N HN 0.103 nan 8.380 nan 0.000 0.500 81 L N -3.719 117.517 121.223 0.020 0.000 2.775 81 L HA 0.650 4.990 4.340 -0.000 0.000 0.263 81 L C -1.295 175.527 176.870 -0.081 0.000 1.017 81 L CA -1.048 53.751 54.840 -0.068 0.000 0.891 81 L CB 1.705 43.651 42.059 -0.188 0.000 1.482 81 L HN 0.556 nan 8.230 nan 0.000 0.410 82 E N -0.039 120.097 120.200 -0.107 0.000 2.504 82 E HA 0.741 5.091 4.350 -0.000 0.000 0.253 82 E C -1.360 175.158 176.600 -0.136 0.000 1.151 82 E CA -0.750 55.590 56.400 -0.101 0.000 0.972 82 E CB 2.084 31.726 29.700 -0.096 0.000 1.247 82 E HN 0.464 nan 8.360 nan 0.000 0.519 83 V N 1.804 121.648 119.914 -0.116 0.000 2.524 83 V HA 0.299 4.419 4.120 -0.000 0.000 0.297 83 V C -1.118 174.910 176.094 -0.111 0.000 1.035 83 V CA -0.673 61.556 62.300 -0.118 0.000 0.867 83 V CB 1.385 33.163 31.823 -0.076 0.000 1.004 83 V HN 0.557 nan 8.190 nan 0.000 0.426 84 M N 5.901 125.412 119.600 -0.148 0.000 2.044 84 M HA 0.536 5.016 4.480 -0.000 0.000 0.333 84 M C -0.768 175.522 176.300 -0.017 0.000 1.004 84 M CA -0.413 54.834 55.300 -0.089 0.000 0.954 84 M CB 1.314 33.820 32.600 -0.157 0.000 1.468 84 M HN 0.401 nan 8.290 nan 0.000 0.414 85 V N 5.079 124.987 119.914 -0.011 0.000 2.459 85 V HA 0.697 4.817 4.120 -0.000 0.000 0.295 85 V C -0.525 175.563 176.094 -0.010 0.000 1.029 85 V CA -0.808 61.486 62.300 -0.010 0.000 0.874 85 V CB 1.745 33.551 31.823 -0.028 0.000 0.985 85 V HN 0.777 nan 8.190 nan 0.000 0.438 86 K N 2.849 123.236 120.400 -0.022 0.000 2.501 86 K HA 0.873 5.193 4.320 -0.000 0.000 0.252 86 K C -0.285 176.234 176.600 -0.136 0.000 0.934 86 K CA -0.421 55.837 56.287 -0.048 0.000 0.797 86 K CB 2.277 34.776 32.500 -0.002 0.000 1.270 86 K HN 1.354 nan 8.250 nan 0.000 0.431 87 G N 2.358 111.066 108.800 -0.154 0.000 2.675 87 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 87 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 87 G C -2.719 172.024 174.900 -0.262 0.000 1.215 87 G CA -0.511 44.447 45.100 -0.236 0.000 0.777 87 G HN 0.522 nan 8.290 nan 0.000 0.638 88 P HA 0.494 nan 4.420 nan 0.000 0.320 88 P C 1.249 178.184 177.300 -0.608 0.000 1.421 88 P CA 1.450 64.270 63.100 -0.466 0.000 0.868 88 P CB -0.212 31.146 31.700 -0.570 0.000 2.140 89 G N 0.252 108.433 108.800 -1.032 0.000 2.953 89 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.421 89 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.421 89 G C -2.445 172.302 174.900 -0.255 0.000 1.531 89 G CA -0.195 44.496 45.100 -0.683 0.000 0.971 89 G HN 0.567 nan 8.290 nan 0.000 0.558 90 P HA 0.344 nan 4.420 nan 0.000 0.275 90 P C 1.271 178.536 177.300 -0.060 0.000 1.270 90 P CA 1.397 64.466 63.100 -0.052 0.000 0.791 90 P CB 0.074 31.768 31.700 -0.010 0.000 1.089 91 G N 0.066 108.849 108.800 -0.028 0.000 2.196 91 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.268 91 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.268 91 G C 1.342 176.224 174.900 -0.029 0.000 0.975 91 G CA 0.838 45.928 45.100 -0.017 0.000 0.648 91 G HN 0.696 nan 8.290 nan 0.000 0.538 92 R N 0.479 120.945 120.500 -0.057 0.000 2.159 92 R HA -0.014 4.326 4.340 -0.000 0.000 0.237 92 R C 2.144 178.421 176.300 -0.038 0.000 1.131 92 R CA 2.215 58.275 56.100 -0.068 0.000 0.982 92 R CB -0.181 30.060 30.300 -0.099 0.000 0.868 92 R HN 0.640 nan 8.270 nan 0.000 0.453 93 E N -1.384 118.803 120.200 -0.021 0.000 2.288 93 E HA -0.006 4.344 4.350 -0.000 0.000 0.200 93 E C 1.655 178.262 176.600 0.011 0.000 0.880 93 E CA 0.436 56.832 56.400 -0.006 0.000 0.971 93 E CB 0.182 29.880 29.700 -0.003 0.000 0.954 93 E HN 0.164 nan 8.360 nan 0.000 0.489 94 S N 0.734 116.446 115.700 0.020 0.000 2.390 94 S HA -0.324 4.146 4.470 -0.000 0.000 0.234 94 S C 2.190 176.819 174.600 0.048 0.000 1.063 94 S CA 2.432 60.658 58.200 0.045 0.000 1.108 94 S CB -0.715 62.520 63.200 0.058 0.000 0.975 94 S HN 0.369 nan 8.310 nan 0.000 0.442 95 T N 1.259 115.834 114.554 0.035 0.000 2.624 95 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 95 T C 1.716 176.436 174.700 0.033 0.000 1.041 95 T CA 2.115 64.236 62.100 0.036 0.000 1.159 95 T CB -0.730 68.151 68.868 0.022 0.000 0.863 95 T HN 0.525 nan 8.240 nan 0.000 0.434 96 I N 0.543 121.124 120.570 0.017 0.000 2.091 96 I HA -0.249 3.921 4.170 -0.000 0.000 0.239 96 I C 3.024 179.162 176.117 0.035 0.000 1.061 96 I CA 1.845 63.152 61.300 0.012 0.000 1.317 96 I CB -0.539 37.462 38.000 0.001 0.000 1.031 96 I HN 0.248 nan 8.210 nan 0.000 0.401 97 R N 0.851 121.375 120.500 0.040 0.000 2.148 97 R HA -0.264 4.076 4.340 -0.000 0.000 0.230 97 R C 2.462 178.806 176.300 0.073 0.000 1.120 97 R CA 2.032 58.163 56.100 0.052 0.000 0.902 97 R CB -1.001 29.328 30.300 0.049 0.000 0.839 97 R HN 0.457 nan 8.270 nan 0.000 0.431 98 A N 1.367 124.237 122.820 0.083 0.000 1.915 98 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 98 A C 2.170 179.830 177.584 0.126 0.000 1.198 98 A CA 1.775 53.874 52.037 0.103 0.000 0.647 98 A CB -0.753 18.315 19.000 0.114 0.000 0.825 98 A HN 0.304 nan 8.150 nan 0.000 0.456 99 L N 1.212 122.509 121.223 0.122 0.000 1.970 99 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 99 L C 2.357 179.387 176.870 0.267 0.000 1.071 99 L CA 2.757 57.702 54.840 0.174 0.000 0.751 99 L CB -0.910 41.174 42.059 0.042 0.000 0.889 99 L HN 0.686 nan 8.230 nan 0.000 0.432 100 N N -0.057 118.740 118.700 0.161 0.000 2.120 100 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 100 N C 1.590 177.183 175.510 0.139 0.000 1.024 100 N CA 1.682 54.829 53.050 0.162 0.000 0.852 100 N CB -0.113 38.428 38.487 0.089 0.000 1.003 100 N HN 0.454 nan 8.380 nan 0.000 0.424 101 A N 0.273 123.157 122.820 0.107 0.000 2.167 101 A HA 0.325 4.645 4.320 -0.000 0.000 0.214 101 A C 2.111 179.733 177.584 0.063 0.000 1.151 101 A CA 0.948 53.029 52.037 0.072 0.000 0.735 101 A CB -0.473 18.564 19.000 0.062 0.000 0.802 101 A HN 0.490 nan 8.150 nan 0.000 0.467 102 A N -1.002 121.879 122.820 0.102 0.000 2.235 102 A HA 0.427 4.747 4.320 -0.000 0.000 0.208 102 A C 1.372 178.904 177.584 -0.086 0.000 1.172 102 A CA 0.888 52.960 52.037 0.057 0.000 0.786 102 A CB -0.969 18.122 19.000 0.152 0.000 0.804 102 A HN 1.845 nan 8.150 nan 0.000 0.479 103 G N -1.419 107.333 108.800 -0.079 0.000 2.842 103 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.242 103 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.242 103 G C -0.622 174.038 174.900 -0.400 0.000 1.135 103 G CA -0.388 44.588 45.100 -0.205 0.000 1.048 103 G HN 0.315 nan 8.290 nan 0.000 0.530 104 F N -0.681 119.276 119.950 0.011 0.000 2.561 104 F HA 0.642 5.169 4.527 -0.000 0.000 0.313 104 F C 0.442 176.245 175.800 0.005 0.000 1.126 104 F CA -1.576 56.430 58.000 0.009 0.000 0.918 104 F CB 2.121 41.126 39.000 0.008 0.000 1.199 104 F HN 0.129 nan 8.300 nan 0.000 0.444 105 R N 4.165 124.801 120.500 0.226 0.000 2.878 105 R HA 0.299 4.639 4.340 -0.000 0.000 0.239 105 R C -0.357 176.004 176.300 0.103 0.000 1.515 105 R CA -0.055 56.119 56.100 0.123 0.000 1.210 105 R CB -0.848 29.505 30.300 0.088 0.000 1.209 105 R HN 0.696 nan 8.270 nan 0.000 0.610 106 I N 2.675 123.298 120.570 0.089 0.000 2.775 106 I HA -0.070 4.100 4.170 -0.000 0.000 0.290 106 I C 0.795 176.926 176.117 0.022 0.000 1.203 106 I CA 0.890 62.215 61.300 0.042 0.000 1.433 106 I CB 0.838 38.859 38.000 0.035 0.000 1.354 106 I HN 0.866 nan 8.210 nan 0.000 0.579 107 T N 3.069 117.624 114.554 0.002 0.000 3.479 107 T HA 0.323 4.673 4.350 -0.000 0.000 0.197 107 T C 0.122 174.816 174.700 -0.009 0.000 0.912 107 T CA -0.439 61.660 62.100 -0.001 0.000 1.281 107 T CB -0.151 68.714 68.868 -0.005 0.000 1.588 107 T HN 0.537 nan 8.240 nan 0.000 0.389 108 N N 0.865 119.553 118.700 -0.020 0.000 2.400 108 N HA 0.647 5.387 4.740 -0.000 0.000 0.288 108 N C -1.333 174.158 175.510 -0.032 0.000 1.024 108 N CA -0.513 52.523 53.050 -0.022 0.000 0.894 108 N CB 1.531 40.006 38.487 -0.021 0.000 1.173 108 N HN 0.482 nan 8.380 nan 0.000 0.487 109 I N 1.248 121.803 120.570 -0.025 0.000 2.378 109 I HA 0.449 4.619 4.170 -0.000 0.000 0.291 109 I C -0.215 175.888 176.117 -0.024 0.000 0.992 109 I CA -0.638 60.644 61.300 -0.029 0.000 1.154 109 I CB 1.533 39.519 38.000 -0.022 0.000 1.315 109 I HN 0.515 nan 8.210 nan 0.000 0.448 110 T N 0.217 114.755 114.554 -0.027 0.000 2.933 110 T HA 0.318 4.668 4.350 -0.000 0.000 0.305 110 T C -0.986 173.705 174.700 -0.014 0.000 1.092 110 T CA -0.879 61.211 62.100 -0.017 0.000 1.008 110 T CB 2.144 71.004 68.868 -0.013 0.000 1.102 110 T HN 0.409 nan 8.240 nan 0.000 0.469 111 D N 2.028 122.422 120.400 -0.009 0.000 2.411 111 D HA 0.333 4.973 4.640 -0.000 0.000 0.225 111 D C 1.299 177.598 176.300 -0.001 0.000 1.156 111 D CA -0.680 53.315 54.000 -0.010 0.000 0.874 111 D CB 0.763 41.556 40.800 -0.013 0.000 1.034 111 D HN 0.509 nan 8.370 nan 0.000 0.502 112 V N 1.213 121.130 119.914 0.006 0.000 3.646 112 V HA 0.150 4.270 4.120 -0.000 0.000 0.277 112 V C 0.868 176.965 176.094 0.005 0.000 1.274 112 V CA -0.354 61.955 62.300 0.015 0.000 1.164 112 V CB -1.145 30.702 31.823 0.039 0.000 0.926 112 V HN 0.415 nan 8.190 nan 0.000 0.442 113 T N 5.640 120.188 114.554 -0.010 0.000 2.765 113 T HA 0.076 4.426 4.350 -0.000 0.000 0.275 113 T C -1.807 172.885 174.700 -0.015 0.000 1.007 113 T CA 0.195 62.280 62.100 -0.025 0.000 1.175 113 T CB 0.125 68.971 68.868 -0.037 0.000 0.993 113 T HN 0.540 nan 8.240 nan 0.000 0.510 114 P HA 0.252 nan 4.420 nan 0.000 0.271 114 P C -0.845 176.444 177.300 -0.020 0.000 1.226 114 P CA -0.441 62.646 63.100 -0.021 0.000 0.765 114 P CB 0.239 31.926 31.700 -0.022 0.000 0.835 115 I N 2.716 123.272 120.570 -0.023 0.000 2.542 115 I HA 0.374 4.544 4.170 -0.000 0.000 0.278 115 I C -2.381 173.703 176.117 -0.056 0.000 1.069 115 I CA -2.699 58.599 61.300 -0.003 0.000 1.100 115 I CB 1.025 39.053 38.000 0.047 0.000 1.204 115 I HN 0.108 nan 8.210 nan 0.000 0.470 116 P HA 0.162 nan 4.420 nan 0.000 0.271 116 P C -0.540 176.735 177.300 -0.041 0.000 1.220 116 P CA 0.030 63.037 63.100 -0.154 0.000 0.768 116 P CB 0.530 32.183 31.700 -0.079 0.000 0.848 117 H N 2.480 121.551 119.070 0.001 0.000 3.268 117 H HA 0.164 4.720 4.556 -0.000 0.000 0.213 117 H C 0.338 175.667 175.328 0.001 0.000 1.858 117 H CA -0.330 55.719 56.048 0.001 0.000 1.386 117 H CB -1.526 28.236 29.762 0.001 0.000 1.734 117 H HN 0.576 nan 8.280 nan 0.000 0.612 118 N N 0.355 119.107 118.700 0.086 0.000 2.471 118 N HA -0.143 4.597 4.740 -0.000 0.000 0.286 118 N C 0.410 175.937 175.510 0.028 0.000 1.327 118 N CA 0.429 53.508 53.050 0.047 0.000 0.657 118 N CB -0.293 38.223 38.487 0.048 0.000 0.901 118 N HN 0.744 nan 8.380 nan 0.000 0.531 119 G N 0.531 109.336 108.800 0.007 0.000 2.506 119 G HA2 0.202 4.162 3.960 -0.000 0.000 0.188 119 G HA3 0.202 4.162 3.960 -0.000 0.000 0.188 119 G C 0.075 174.973 174.900 -0.003 0.000 1.780 119 G CA 0.137 45.235 45.100 -0.003 0.000 0.727 119 G HN 0.562 nan 8.290 nan 0.000 0.784 120 C N 1.909 121.203 119.300 -0.009 0.000 2.662 120 C HA 0.491 4.951 4.460 -0.000 0.000 0.420 120 C C 1.013 176.001 174.990 -0.002 0.000 1.314 120 C CA -0.406 58.608 59.018 -0.006 0.000 1.963 120 C CB -0.096 27.639 27.740 -0.009 0.000 2.686 120 C HN 0.474 nan 8.230 nan 0.000 0.609 121 R N 4.569 125.069 120.500 -0.001 0.000 2.242 121 R HA 0.217 4.557 4.340 -0.000 0.000 0.334 121 R C -1.782 174.519 176.300 0.001 0.000 1.071 121 R CA -0.703 55.398 56.100 0.001 0.000 0.922 121 R CB 0.395 30.695 30.300 0.000 0.000 1.023 121 R HN 0.647 nan 8.270 nan 0.000 0.458 122 P HA 0.118 nan 4.420 nan 0.000 0.268 122 P C -2.504 174.796 177.300 0.001 0.000 1.208 122 P CA -0.902 62.200 63.100 0.003 0.000 0.777 122 P CB 0.078 31.781 31.700 0.005 0.000 0.875 123 P HA 0.109 nan 4.420 nan 0.000 0.275 123 P C 0.744 178.041 177.300 -0.005 0.000 1.227 123 P CA -0.256 62.843 63.100 -0.002 0.000 0.781 123 P CB 1.252 32.951 31.700 -0.002 0.000 0.906 124 K N 1.864 122.260 120.400 -0.006 0.000 1.968 124 K HA -0.127 4.193 4.320 -0.000 0.000 0.222 124 K C 0.853 177.446 176.600 -0.012 0.000 1.043 124 K CA 1.172 57.454 56.287 -0.008 0.000 0.991 124 K CB -0.606 31.889 32.500 -0.007 0.000 0.744 124 K HN 0.532 nan 8.250 nan 0.000 0.445 125 K N -0.755 119.638 120.400 -0.012 0.000 1.800 125 K HA -0.216 4.104 4.320 -0.000 0.000 0.567 125 K C -0.699 175.888 176.600 -0.021 0.000 1.766 125 K CA 0.904 57.181 56.287 -0.016 0.000 0.996 125 K CB -0.335 32.155 32.500 -0.016 0.000 1.627 125 K HN 0.276 nan 8.250 nan 0.000 0.691 126 R N 0.563 121.047 120.500 -0.027 0.000 2.223 126 R HA -0.227 4.113 4.340 -0.000 0.000 0.256 126 R C -0.002 176.281 176.300 -0.028 0.000 1.013 126 R CA 1.054 57.134 56.100 -0.034 0.000 0.970 126 R CB -1.130 29.141 30.300 -0.049 0.000 2.597 126 R HN 0.537 nan 8.270 nan 0.000 0.514 127 R N 1.713 122.199 120.500 -0.024 0.000 2.655 127 R HA 0.269 4.609 4.340 -0.000 0.000 0.261 127 R C -0.670 175.619 176.300 -0.018 0.000 1.624 127 R CA -0.213 55.875 56.100 -0.020 0.000 1.655 127 R CB 0.513 30.804 30.300 -0.015 0.000 1.356 127 R HN 0.337 nan 8.270 nan 0.000 0.684 128 V N 0.000 119.901 119.914 -0.021 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.289 62.300 -0.019 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