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 2qan_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 0.000 176.168 176.300 -0.220 0.000 0.893 12 R CA 0.000 55.908 56.100 -0.319 0.000 0.921 12 R CB 0.000 29.881 30.300 -0.698 0.000 0.687 13 K N 0.553 120.817 120.400 -0.226 0.000 2.585 13 K HA 0.217 4.537 4.320 -0.000 0.000 0.210 13 K C -0.576 176.040 176.600 0.026 0.000 1.504 13 K CA -0.180 56.092 56.287 -0.026 0.000 1.029 13 K CB 1.249 33.821 32.500 0.120 0.000 1.332 13 K HN 0.008 nan 8.250 nan 0.000 0.569 14 Q N 1.096 120.909 119.800 0.023 0.000 2.438 14 Q HA -0.142 4.198 4.340 -0.000 0.000 0.356 14 Q C 0.665 176.734 176.000 0.115 0.000 1.438 14 Q CA 0.349 56.193 55.803 0.068 0.000 0.973 14 Q CB -1.765 26.989 28.738 0.025 0.000 1.151 14 Q HN 0.158 nan 8.270 nan 0.000 0.328 15 V N -0.607 119.418 119.914 0.185 0.000 2.535 15 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 15 V C 1.593 177.752 176.094 0.108 0.000 1.045 15 V CA 1.444 63.830 62.300 0.142 0.000 1.058 15 V CB -0.087 31.824 31.823 0.147 0.000 0.689 15 V HN 0.807 nan 8.190 nan 0.000 0.461 16 S N -0.017 115.758 115.700 0.124 0.000 2.723 16 S HA -0.206 4.264 4.470 -0.000 0.000 0.261 16 S C 0.195 174.860 174.600 0.108 0.000 1.294 16 S CA 1.567 59.832 58.200 0.108 0.000 1.467 16 S CB -1.063 62.182 63.200 0.075 0.000 1.849 16 S HN 0.977 nan 8.310 nan 0.000 0.672 17 D N -0.949 119.504 120.400 0.089 0.000 2.484 17 D HA 0.537 5.177 4.640 -0.000 0.000 0.206 17 D C -0.148 176.172 176.300 0.032 0.000 1.322 17 D CA 0.146 54.184 54.000 0.064 0.000 0.913 17 D CB 0.800 41.631 40.800 0.051 0.000 1.559 17 D HN 0.351 nan 8.370 nan 0.000 0.565 18 G N -0.018 108.784 108.800 0.004 0.000 3.166 18 G HA2 0.758 4.718 3.960 -0.000 0.000 0.267 18 G HA3 0.758 4.718 3.960 -0.000 0.000 0.267 18 G C -0.555 174.307 174.900 -0.064 0.000 1.256 18 G CA -0.248 44.838 45.100 -0.023 0.000 0.859 18 G HN 0.784 nan 8.290 nan 0.000 0.590 19 V N -3.206 116.658 119.914 -0.083 0.000 3.103 19 V HA 0.925 5.045 4.120 -0.000 0.000 0.318 19 V C -0.108 175.866 176.094 -0.200 0.000 1.114 19 V CA -0.724 61.477 62.300 -0.165 0.000 1.020 19 V CB 1.512 33.200 31.823 -0.225 0.000 1.085 19 V HN 1.713 nan 8.190 nan 0.000 0.446 20 A N 1.225 123.877 122.820 -0.280 0.000 2.545 20 A HA 0.603 4.923 4.320 -0.000 0.000 0.300 20 A C -0.384 177.065 177.584 -0.226 0.000 1.252 20 A CA -0.556 51.358 52.037 -0.206 0.000 0.753 20 A CB -0.007 18.874 19.000 -0.199 0.000 1.144 20 A HN 0.967 nan 8.150 nan 0.000 0.457 21 H N 1.992 121.043 119.070 -0.032 0.000 2.610 21 H HA 0.395 4.951 4.556 -0.000 0.000 0.336 21 H C -0.669 174.664 175.328 0.009 0.000 1.087 21 H CA 0.480 56.523 56.048 -0.009 0.000 1.405 21 H CB 1.337 31.099 29.762 -0.002 0.000 1.460 21 H HN 0.511 nan 8.280 nan 0.000 0.538 22 I N 2.933 123.566 120.570 0.105 0.000 2.439 22 I HA 0.024 4.194 4.170 -0.000 0.000 0.283 22 I C -0.162 176.005 176.117 0.083 0.000 1.023 22 I CA -0.461 60.885 61.300 0.077 0.000 1.100 22 I CB 1.273 39.283 38.000 0.017 0.000 1.238 22 I HN 0.531 nan 8.210 nan 0.000 0.445 23 H N 5.893 124.968 119.070 0.008 0.000 2.914 23 H HA 0.466 5.022 4.556 -0.000 0.000 0.264 23 H C 0.409 175.723 175.328 -0.024 0.000 1.433 23 H CA -0.319 55.721 56.048 -0.013 0.000 1.342 23 H CB 0.883 30.631 29.762 -0.023 0.000 1.582 23 H HN 0.685 nan 8.280 nan 0.000 0.525 24 A N 4.094 126.821 122.820 -0.154 0.000 3.074 24 A HA 0.171 4.491 4.320 -0.000 0.000 0.251 24 A C 0.613 178.072 177.584 -0.208 0.000 1.695 24 A CA -0.126 51.828 52.037 -0.140 0.000 1.343 24 A CB -1.076 17.835 19.000 -0.149 0.000 1.078 24 A HN 0.701 nan 8.150 nan 0.000 0.644 25 S N -0.762 114.858 115.700 -0.134 0.000 2.573 25 S HA 0.228 4.698 4.470 -0.000 0.000 0.277 25 S C 0.605 175.196 174.600 -0.016 0.000 1.346 25 S CA -0.245 57.913 58.200 -0.070 0.000 1.034 25 S CB 0.008 63.280 63.200 0.119 0.000 0.879 25 S HN 0.348 nan 8.310 nan 0.000 0.528 26 F N 1.743 121.685 119.950 -0.014 0.000 2.373 26 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 26 F C 1.981 177.783 175.800 0.004 0.000 1.080 26 F CA 1.197 59.193 58.000 -0.007 0.000 1.417 26 F CB -0.323 38.673 39.000 -0.007 0.000 1.070 26 F HN 0.616 nan 8.300 nan 0.000 0.546 27 N N -1.601 117.218 118.700 0.198 0.000 2.516 27 N HA 0.051 4.791 4.740 -0.000 0.000 0.197 27 N C 0.237 175.804 175.510 0.096 0.000 1.064 27 N CA 0.216 53.344 53.050 0.129 0.000 0.866 27 N CB 0.193 38.743 38.487 0.104 0.000 1.255 27 N HN 0.265 nan 8.380 nan 0.000 0.447 28 N N -0.760 117.998 118.700 0.096 0.000 2.761 28 N HA 0.413 5.153 4.740 -0.000 0.000 0.283 28 N C -1.584 173.978 175.510 0.086 0.000 1.377 28 N CA -0.297 52.806 53.050 0.089 0.000 0.791 28 N CB 1.837 40.378 38.487 0.090 0.000 1.540 28 N HN -0.244 nan 8.380 nan 0.000 0.539 29 T N 1.181 115.788 114.554 0.090 0.000 3.355 29 T HA 0.317 4.667 4.350 -0.000 0.000 0.324 29 T C -0.789 173.974 174.700 0.106 0.000 0.932 29 T CA -0.475 61.676 62.100 0.086 0.000 1.032 29 T CB 0.078 68.977 68.868 0.051 0.000 1.027 29 T HN 0.473 nan 8.240 nan 0.000 0.456 30 I N 0.862 121.505 120.570 0.123 0.000 2.474 30 I HA 0.901 5.071 4.170 -0.000 0.000 0.294 30 I C -0.478 175.719 176.117 0.132 0.000 1.005 30 I CA -1.394 59.982 61.300 0.126 0.000 1.113 30 I CB 1.825 39.857 38.000 0.053 0.000 1.289 30 I HN 0.368 nan 8.210 nan 0.000 0.436 31 V N 1.991 121.996 119.914 0.152 0.000 2.409 31 V HA 0.627 4.747 4.120 -0.000 0.000 0.291 31 V C -0.083 176.113 176.094 0.170 0.000 1.020 31 V CA -0.143 62.234 62.300 0.128 0.000 0.848 31 V CB 0.854 32.727 31.823 0.083 0.000 0.990 31 V HN 0.854 nan 8.190 nan 0.000 0.430 32 T N 6.865 121.514 114.554 0.159 0.000 2.807 32 T HA 0.665 5.015 4.350 -0.000 0.000 0.279 32 T C -0.408 174.377 174.700 0.142 0.000 0.993 32 T CA -0.296 61.914 62.100 0.183 0.000 0.970 32 T CB 1.270 70.216 68.868 0.130 0.000 0.950 32 T HN 0.571 nan 8.240 nan 0.000 0.441 33 I N 3.215 123.836 120.570 0.084 0.000 2.377 33 I HA 0.585 4.755 4.170 -0.000 0.000 0.293 33 I C 0.535 176.652 176.117 0.001 0.000 0.987 33 I CA -0.446 60.858 61.300 0.007 0.000 1.185 33 I CB 1.330 39.288 38.000 -0.070 0.000 1.341 33 I HN 0.630 nan 8.210 nan 0.000 0.455 34 T N 3.568 118.131 114.554 0.015 0.000 2.889 34 T HA 0.384 4.734 4.350 -0.000 0.000 0.315 34 T C -0.957 173.738 174.700 -0.007 0.000 1.291 34 T CA -0.740 61.357 62.100 -0.005 0.000 1.028 34 T CB 1.521 70.421 68.868 0.052 0.000 1.235 34 T HN 0.637 nan 8.240 nan 0.000 0.491 35 D N 1.923 122.309 120.400 -0.024 0.000 2.346 35 D HA 0.105 4.745 4.640 -0.000 0.000 0.236 35 D C 1.029 177.340 176.300 0.019 0.000 1.259 35 D CA -0.349 53.650 54.000 -0.002 0.000 0.898 35 D CB 0.503 41.308 40.800 0.009 0.000 1.178 35 D HN 0.598 nan 8.370 nan 0.000 0.457 36 R N -0.281 120.228 120.500 0.016 0.000 2.395 36 R HA -0.084 4.256 4.340 -0.000 0.000 0.203 36 R C 1.221 177.538 176.300 0.027 0.000 1.076 36 R CA 0.539 56.650 56.100 0.018 0.000 1.059 36 R CB -0.052 30.255 30.300 0.011 0.000 0.860 36 R HN 0.470 nan 8.270 nan 0.000 0.476 37 Q N -1.384 118.433 119.800 0.028 0.000 2.200 37 Q HA 0.107 4.447 4.340 -0.000 0.000 0.197 37 Q C 1.616 177.632 176.000 0.027 0.000 0.953 37 Q CA 1.450 57.268 55.803 0.024 0.000 0.851 37 Q CB 0.664 29.414 28.738 0.020 0.000 0.938 37 Q HN 0.497 nan 8.270 nan 0.000 0.488 38 G N 0.396 109.215 108.800 0.032 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 -0.010 174.885 174.900 -0.009 0.000 1.010 38 G CA -0.531 44.580 45.100 0.019 0.000 0.771 38 G HN 0.196 nan 8.290 nan 0.000 0.485 39 N N 2.459 121.157 118.700 -0.003 0.000 2.411 39 N HA 0.366 5.106 4.740 -0.000 0.000 0.282 39 N C 0.760 176.256 175.510 -0.022 0.000 1.322 39 N CA 0.843 53.888 53.050 -0.009 0.000 0.943 39 N CB 1.007 39.497 38.487 0.005 0.000 1.266 39 N HN 0.726 nan 8.380 nan 0.000 0.486 40 A N 3.278 126.085 122.820 -0.021 0.000 2.566 40 A HA 0.021 4.341 4.320 -0.000 0.000 0.245 40 A C 1.442 178.997 177.584 -0.047 0.000 1.056 40 A CA -0.016 52.015 52.037 -0.011 0.000 0.757 40 A CB 0.087 19.102 19.000 0.025 0.000 0.979 40 A HN 0.739 nan 8.150 nan 0.000 0.508 41 L N 2.673 123.812 121.223 -0.140 0.000 2.168 41 L HA 0.325 4.665 4.340 -0.000 0.000 0.203 41 L C 1.296 178.042 176.870 -0.206 0.000 1.078 41 L CA 0.773 55.387 54.840 -0.377 0.000 0.780 41 L CB -0.421 41.221 42.059 -0.696 0.000 0.939 41 L HN 0.805 nan 8.230 nan 0.000 0.451 42 G N -1.149 107.607 108.800 -0.073 0.000 2.632 42 G HA2 0.426 4.386 3.960 -0.000 0.000 0.292 42 G HA3 0.426 4.386 3.960 -0.000 0.000 0.292 42 G C -2.278 172.674 174.900 0.087 0.000 1.465 42 G CA -0.556 44.530 45.100 -0.024 0.000 0.824 42 G HN 0.107 nan 8.290 nan 0.000 0.509 43 W N -0.230 121.057 121.300 -0.022 0.000 3.047 43 W HA 0.866 5.526 4.660 -0.000 0.000 0.341 43 W C -0.874 175.640 176.519 -0.008 0.000 1.225 43 W CA -1.151 56.183 57.345 -0.018 0.000 1.150 43 W CB 1.445 30.889 29.460 -0.026 0.000 1.470 43 W HN 1.465 nan 8.180 nan 0.000 0.578 44 A N 1.034 124.081 122.820 0.377 0.000 2.606 44 A HA 0.702 5.022 4.320 -0.000 0.000 0.293 44 A C -1.470 176.353 177.584 0.399 0.000 1.082 44 A CA -0.478 51.681 52.037 0.203 0.000 0.685 44 A CB 1.781 20.803 19.000 0.035 0.000 1.284 44 A HN 0.730 nan 8.150 nan 0.000 0.408 45 T N -0.478 114.267 114.554 0.318 0.000 2.903 45 T HA 0.601 4.951 4.350 -0.000 0.000 0.299 45 T C 1.085 175.877 174.700 0.153 0.000 1.093 45 T CA 0.501 62.749 62.100 0.248 0.000 1.002 45 T CB 1.487 70.523 68.868 0.281 0.000 1.127 45 T HN 1.738 nan 8.240 nan 0.000 0.488 46 A N 3.108 126.013 122.820 0.141 0.000 1.835 46 A HA 0.186 4.506 4.320 -0.000 0.000 0.215 46 A C 2.373 180.074 177.584 0.194 0.000 1.199 46 A CA 2.190 54.330 52.037 0.172 0.000 0.615 46 A CB -1.613 17.476 19.000 0.149 0.000 0.838 46 A HN 1.143 nan 8.150 nan 0.000 0.444 47 G N -0.858 108.040 108.800 0.163 0.000 2.475 47 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.220 47 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.220 47 G C 1.395 176.343 174.900 0.080 0.000 1.125 47 G CA 1.366 46.552 45.100 0.143 0.000 0.755 47 G HN 0.830 nan 8.290 nan 0.000 0.565 48 G N -0.232 108.616 108.800 0.079 0.000 2.572 48 G HA2 0.086 4.046 3.960 -0.000 0.000 0.216 48 G HA3 0.086 4.046 3.960 -0.000 0.000 0.216 48 G C 1.346 176.219 174.900 -0.046 0.000 1.133 48 G CA 0.765 45.893 45.100 0.046 0.000 0.791 48 G HN 0.364 nan 8.290 nan 0.000 0.538 49 S N 0.885 116.529 115.700 -0.093 0.000 2.815 49 S HA 0.486 4.956 4.470 -0.000 0.000 0.254 49 S C 1.227 175.488 174.600 -0.565 0.000 1.197 49 S CA 0.297 58.351 58.200 -0.244 0.000 1.216 49 S CB -0.337 62.750 63.200 -0.188 0.000 0.871 49 S HN 1.012 nan 8.310 nan 0.000 0.473 50 G N 2.290 110.838 108.800 -0.421 0.000 2.826 50 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.233 50 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.233 50 G C -0.244 174.441 174.900 -0.358 0.000 1.296 50 G CA -0.462 44.340 45.100 -0.496 0.000 1.001 50 G HN 0.579 nan 8.290 nan 0.000 0.576 51 F N 2.571 122.515 119.950 -0.011 0.000 2.484 51 F HA 0.415 4.942 4.527 -0.000 0.000 0.387 51 F C 1.001 176.803 175.800 0.004 0.000 0.994 51 F CA -0.114 57.889 58.000 0.004 0.000 1.223 51 F CB -0.210 38.793 39.000 0.006 0.000 0.917 51 F HN 0.604 nan 8.300 nan 0.000 0.572 52 R N 1.754 122.397 120.500 0.239 0.000 2.943 52 R HA 0.652 4.992 4.340 -0.000 0.000 0.246 52 R C 1.246 177.618 176.300 0.119 0.000 1.201 52 R CA -0.448 55.744 56.100 0.154 0.000 1.056 52 R CB 0.215 30.571 30.300 0.093 0.000 1.243 52 R HN 0.906 nan 8.270 nan 0.000 0.498 53 G N 0.766 109.617 108.800 0.084 0.000 2.693 53 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.354 53 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.354 53 G C 1.159 176.089 174.900 0.050 0.000 1.207 53 G CA 2.318 47.454 45.100 0.060 0.000 0.958 53 G HN 0.667 nan 8.290 nan 0.000 0.560 54 S N 0.117 115.841 115.700 0.040 0.000 2.359 54 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 54 S C 2.182 176.782 174.600 0.001 0.000 1.039 54 S CA 2.127 60.341 58.200 0.024 0.000 1.042 54 S CB -0.367 62.847 63.200 0.024 0.000 0.915 54 S HN 0.621 nan 8.310 nan 0.000 0.439 55 R N 2.260 122.760 120.500 0.001 0.000 2.148 55 R HA -0.001 4.339 4.340 -0.000 0.000 0.223 55 R C 2.273 178.424 176.300 -0.248 0.000 1.088 55 R CA 1.619 57.661 56.100 -0.097 0.000 0.985 55 R CB -0.453 29.831 30.300 -0.027 0.000 0.880 55 R HN 0.756 nan 8.270 nan 0.000 0.451 56 K N -0.752 119.620 120.400 -0.047 0.000 2.283 56 K HA -0.016 4.304 4.320 -0.000 0.000 0.202 56 K C 1.344 177.923 176.600 -0.036 0.000 1.048 56 K CA 1.608 57.908 56.287 0.022 0.000 0.948 56 K CB -0.166 32.438 32.500 0.173 0.000 0.742 56 K HN -0.130 nan 8.250 nan 0.000 0.458 57 S N 1.009 116.691 115.700 -0.030 0.000 2.602 57 S HA 0.100 4.569 4.470 -0.000 0.000 0.246 57 S C -0.301 174.286 174.600 -0.023 0.000 1.009 57 S CA -0.327 57.874 58.200 0.001 0.000 1.052 57 S CB -0.638 62.589 63.200 0.046 0.000 0.778 57 S HN 0.566 nan 8.310 nan 0.000 0.455 58 T N -1.212 113.286 114.554 -0.093 0.000 2.948 58 T HA 0.530 4.880 4.350 -0.000 0.000 0.285 58 T C -1.764 172.904 174.700 -0.054 0.000 1.019 58 T CA -1.714 60.344 62.100 -0.070 0.000 1.013 58 T CB 1.464 70.274 68.868 -0.096 0.000 1.117 58 T HN -0.074 nan 8.240 nan 0.000 0.533 59 P HA -0.108 nan 4.420 nan 0.000 0.216 59 P C 1.498 178.845 177.300 0.077 0.000 1.153 59 P CA 1.071 64.190 63.100 0.031 0.000 0.848 59 P CB -0.132 31.593 31.700 0.042 0.000 0.787 60 F N 1.312 121.214 119.950 -0.080 0.000 2.095 60 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 60 F C 2.312 178.085 175.800 -0.046 0.000 1.104 60 F CA 1.551 59.515 58.000 -0.060 0.000 1.232 60 F CB -0.549 38.395 39.000 -0.093 0.000 0.987 60 F HN -0.062 nan 8.300 nan 0.000 0.475 61 A N 1.081 123.625 122.820 -0.459 0.000 1.870 61 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 61 A C 2.398 179.934 177.584 -0.080 0.000 1.224 61 A CA 2.647 54.399 52.037 -0.476 0.000 0.650 61 A CB -1.789 16.956 19.000 -0.425 0.000 0.836 61 A HN 0.619 nan 8.150 nan 0.000 0.454 62 A N -1.189 121.610 122.820 -0.035 0.000 1.948 62 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 62 A C 2.211 179.816 177.584 0.035 0.000 1.177 62 A CA 2.141 54.192 52.037 0.023 0.000 0.636 62 A CB -0.672 18.341 19.000 0.022 0.000 0.815 62 A HN 0.754 nan 8.150 nan 0.000 0.449 63 Q N -0.561 119.265 119.800 0.042 0.000 2.002 63 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 63 Q C 2.000 178.046 176.000 0.076 0.000 0.988 63 Q CA 2.321 58.181 55.803 0.094 0.000 0.843 63 Q CB -0.423 28.440 28.738 0.208 0.000 0.908 63 Q HN 0.406 nan 8.270 nan 0.000 0.420 64 V N 0.611 120.534 119.914 0.014 0.000 2.568 64 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 64 V C 2.009 178.111 176.094 0.014 0.000 1.072 64 V CA 2.028 64.334 62.300 0.011 0.000 1.084 64 V CB -0.637 31.127 31.823 -0.099 0.000 0.676 64 V HN 0.549 nan 8.190 nan 0.000 0.469 65 A N -0.356 122.481 122.820 0.029 0.000 1.854 65 A HA 0.062 4.382 4.320 -0.000 0.000 0.214 65 A C 2.456 180.070 177.584 0.050 0.000 1.192 65 A CA 1.793 53.855 52.037 0.042 0.000 0.611 65 A CB -1.078 17.966 19.000 0.073 0.000 0.832 65 A HN 0.751 nan 8.150 nan 0.000 0.442 66 A N 1.138 123.993 122.820 0.058 0.000 1.859 66 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 66 A C 1.997 179.624 177.584 0.071 0.000 1.209 66 A CA 2.303 54.375 52.037 0.059 0.000 0.639 66 A CB -1.052 17.982 19.000 0.058 0.000 0.835 66 A HN 0.785 nan 8.150 nan 0.000 0.450 67 E N -0.402 119.847 120.200 0.082 0.000 2.130 67 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 67 E C 2.133 178.774 176.600 0.069 0.000 0.998 67 E CA 1.440 57.895 56.400 0.093 0.000 0.806 67 E CB -0.413 29.340 29.700 0.088 0.000 0.738 67 E HN 0.637 nan 8.360 nan 0.000 0.459 68 R N 0.438 120.961 120.500 0.039 0.000 2.152 68 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 68 R C 2.366 178.664 176.300 -0.004 0.000 1.117 68 R CA 1.419 57.521 56.100 0.004 0.000 0.981 68 R CB -0.519 29.767 30.300 -0.023 0.000 0.870 68 R HN 0.416 nan 8.270 nan 0.000 0.451 69 C N -0.200 119.111 119.300 0.019 0.000 2.466 69 C HA 0.160 4.620 4.460 -0.000 0.000 0.278 69 C C 2.816 177.835 174.990 0.048 0.000 1.288 69 C CA 0.836 59.861 59.018 0.011 0.000 1.722 69 C CB -0.887 26.876 27.740 0.037 0.000 2.017 69 C HN 0.651 nan 8.230 nan 0.000 0.488 70 A N 0.051 122.938 122.820 0.112 0.000 1.940 70 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 70 A C 1.861 179.537 177.584 0.152 0.000 1.176 70 A CA 2.200 54.374 52.037 0.230 0.000 0.631 70 A CB -0.937 18.302 19.000 0.398 0.000 0.814 70 A HN 0.656 nan 8.150 nan 0.000 0.446 71 D N -0.808 119.642 120.400 0.083 0.000 2.403 71 D HA 0.106 4.746 4.640 -0.000 0.000 0.227 71 D C 1.326 177.646 176.300 0.033 0.000 0.995 71 D CA 1.029 55.056 54.000 0.044 0.000 0.928 71 D CB -0.029 40.780 40.800 0.016 0.000 0.887 71 D HN 0.398 nan 8.370 nan 0.000 0.529 72 A N -0.922 121.925 122.820 0.046 0.000 1.971 72 A HA 0.102 4.422 4.320 -0.000 0.000 0.200 72 A C 2.041 179.696 177.584 0.118 0.000 1.658 72 A CA 0.548 52.609 52.037 0.040 0.000 0.962 72 A CB -0.219 18.760 19.000 -0.036 0.000 1.053 72 A HN 0.167 nan 8.150 nan 0.000 0.533 73 V N -1.517 118.469 119.914 0.120 0.000 3.041 73 V HA 0.045 4.165 4.120 -0.000 0.000 0.260 73 V C 1.734 177.986 176.094 0.263 0.000 1.105 73 V CA 1.939 64.334 62.300 0.159 0.000 1.125 73 V CB -0.803 31.047 31.823 0.046 0.000 0.730 73 V HN 0.406 nan 8.190 nan 0.000 0.479 74 K N 0.402 120.945 120.400 0.237 0.000 2.283 74 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 74 K C 1.961 178.644 176.600 0.139 0.000 1.048 74 K CA 1.331 57.731 56.287 0.189 0.000 0.948 74 K CB -0.040 32.510 32.500 0.083 0.000 0.742 74 K HN 0.528 nan 8.250 nan 0.000 0.458 75 E N -0.380 119.908 120.200 0.147 0.000 2.418 75 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 75 E C 0.817 177.456 176.600 0.064 0.000 1.026 75 E CA 0.855 57.302 56.400 0.079 0.000 0.862 75 E CB -0.226 29.507 29.700 0.054 0.000 0.799 75 E HN 0.386 nan 8.360 nan 0.000 0.518 76 Y N 0.620 120.946 120.300 0.042 0.000 2.471 76 Y HA 0.223 4.773 4.550 -0.000 0.000 0.286 76 Y C 1.518 177.446 175.900 0.046 0.000 1.188 76 Y CA 0.462 58.589 58.100 0.044 0.000 1.286 76 Y CB 0.177 38.670 38.460 0.055 0.000 1.072 76 Y HN 0.178 nan 8.280 nan 0.000 0.517 77 G N 0.600 109.485 108.800 0.142 0.000 2.179 77 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 77 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 77 G C 0.052 175.030 174.900 0.129 0.000 1.010 77 G CA 0.019 45.176 45.100 0.094 0.000 0.736 77 G HN 0.158 nan 8.290 nan 0.000 0.513 78 I N 0.061 120.749 120.570 0.197 0.000 2.598 78 I HA 0.146 4.316 4.170 -0.000 0.000 0.284 78 I C 1.235 177.489 176.117 0.227 0.000 1.140 78 I CA 0.455 61.904 61.300 0.247 0.000 1.420 78 I CB 0.884 39.104 38.000 0.367 0.000 1.387 78 I HN 0.088 nan 8.210 nan 0.000 0.553 79 K N 5.458 125.972 120.400 0.191 0.000 2.274 79 K HA 0.120 4.440 4.320 -0.000 0.000 0.219 79 K C 0.382 177.121 176.600 0.232 0.000 1.058 79 K CA 0.415 56.782 56.287 0.133 0.000 0.920 79 K CB -0.190 32.355 32.500 0.075 0.000 1.124 79 K HN 0.741 nan 8.250 nan 0.000 0.464 80 N N 1.090 119.896 118.700 0.178 0.000 2.459 80 N HA 0.638 5.378 4.740 -0.000 0.000 0.288 80 N C -0.442 175.134 175.510 0.110 0.000 1.186 80 N CA -0.917 52.226 53.050 0.155 0.000 0.917 80 N CB 1.712 40.249 38.487 0.084 0.000 1.219 80 N HN 0.142 nan 8.380 nan 0.000 0.525 81 L N -4.022 117.226 121.223 0.043 0.000 2.789 81 L HA 0.547 4.887 4.340 -0.000 0.000 0.258 81 L C -1.403 175.427 176.870 -0.067 0.000 0.966 81 L CA -1.073 53.741 54.840 -0.043 0.000 0.916 81 L CB 1.548 43.518 42.059 -0.149 0.000 1.475 81 L HN 0.571 nan 8.230 nan 0.000 0.418 82 E N 0.697 120.847 120.200 -0.084 0.000 2.359 82 E HA 0.702 5.052 4.350 -0.000 0.000 0.255 82 E C -1.148 175.375 176.600 -0.129 0.000 1.191 82 E CA -0.744 55.603 56.400 -0.088 0.000 0.952 82 E CB 1.942 31.592 29.700 -0.083 0.000 1.152 82 E HN 0.457 nan 8.360 nan 0.000 0.496 83 V N 1.583 121.425 119.914 -0.119 0.000 2.569 83 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 83 V C -1.023 174.989 176.094 -0.136 0.000 1.044 83 V CA -0.654 61.568 62.300 -0.131 0.000 0.874 83 V CB 1.445 33.215 31.823 -0.089 0.000 1.002 83 V HN 0.553 nan 8.190 nan 0.000 0.424 84 M N 5.922 125.409 119.600 -0.188 0.000 2.072 84 M HA 0.660 5.140 4.480 -0.000 0.000 0.331 84 M C -0.952 175.302 176.300 -0.077 0.000 1.004 84 M CA -0.123 55.084 55.300 -0.156 0.000 0.952 84 M CB 1.456 33.883 32.600 -0.289 0.000 1.511 84 M HN 0.468 nan 8.290 nan 0.000 0.422 85 V N 4.432 124.317 119.914 -0.049 0.000 2.769 85 V HA 0.794 4.914 4.120 -0.000 0.000 0.312 85 V C -0.861 175.208 176.094 -0.041 0.000 1.061 85 V CA -0.904 61.373 62.300 -0.039 0.000 0.931 85 V CB 2.130 33.924 31.823 -0.048 0.000 1.010 85 V HN 0.800 nan 8.190 nan 0.000 0.433 86 K N 1.757 122.118 120.400 -0.064 0.000 2.543 86 K HA 0.815 5.135 4.320 -0.000 0.000 0.255 86 K C -0.415 176.079 176.600 -0.176 0.000 0.934 86 K CA -0.269 55.962 56.287 -0.094 0.000 0.810 86 K CB 2.164 34.625 32.500 -0.065 0.000 1.315 86 K HN 1.661 nan 8.250 nan 0.000 0.433 87 G N 2.263 110.957 108.800 -0.176 0.000 2.675 87 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 87 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 87 G C -2.764 171.977 174.900 -0.265 0.000 1.215 87 G CA -0.489 44.467 45.100 -0.241 0.000 0.777 87 G HN 0.550 nan 8.290 nan 0.000 0.638 88 P HA 0.526 nan 4.420 nan 0.000 0.331 88 P C 1.231 178.210 177.300 -0.534 0.000 1.426 88 P CA 1.362 64.180 63.100 -0.469 0.000 0.880 88 P CB -0.193 31.116 31.700 -0.651 0.000 2.175 89 G N 0.086 108.440 108.800 -0.744 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 -2.443 172.353 174.900 -0.174 0.000 1.531 89 G CA -0.200 44.650 45.100 -0.417 0.000 0.971 89 G HN 0.598 nan 8.290 nan 0.000 0.558 90 P HA 0.345 nan 4.420 nan 0.000 0.275 90 P C 1.235 178.511 177.300 -0.040 0.000 1.270 90 P CA 1.353 64.432 63.100 -0.036 0.000 0.791 90 P CB 0.001 31.698 31.700 -0.006 0.000 1.089 91 G N -0.265 108.525 108.800 -0.017 0.000 2.186 91 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.266 91 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.266 91 G C 1.393 176.280 174.900 -0.022 0.000 0.982 91 G CA 0.602 45.698 45.100 -0.007 0.000 0.670 91 G HN 0.659 nan 8.290 nan 0.000 0.533 92 R N 0.496 120.968 120.500 -0.047 0.000 2.090 92 R HA 0.006 4.346 4.340 -0.000 0.000 0.228 92 R C 2.106 178.382 176.300 -0.041 0.000 1.110 92 R CA 2.167 58.229 56.100 -0.064 0.000 0.973 92 R CB -0.143 30.099 30.300 -0.096 0.000 0.869 92 R HN 0.654 nan 8.270 nan 0.000 0.440 93 E N -0.994 119.190 120.200 -0.027 0.000 2.256 93 E HA 0.004 4.354 4.350 -0.000 0.000 0.198 93 E C 1.688 178.288 176.600 0.001 0.000 0.908 93 E CA 0.462 56.853 56.400 -0.015 0.000 0.915 93 E CB 0.065 29.757 29.700 -0.013 0.000 0.890 93 E HN 0.138 nan 8.360 nan 0.000 0.484 94 S N 0.787 116.493 115.700 0.010 0.000 2.389 94 S HA -0.335 4.135 4.470 -0.000 0.000 0.229 94 S C 2.238 176.859 174.600 0.035 0.000 1.048 94 S CA 2.448 60.667 58.200 0.031 0.000 1.117 94 S CB -0.827 62.399 63.200 0.043 0.000 1.020 94 S HN 0.363 nan 8.310 nan 0.000 0.430 95 T N 1.271 115.842 114.554 0.028 0.000 2.684 95 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 95 T C 1.695 176.409 174.700 0.023 0.000 1.032 95 T CA 2.097 64.214 62.100 0.029 0.000 1.155 95 T CB -0.791 68.089 68.868 0.019 0.000 0.857 95 T HN 0.539 nan 8.240 nan 0.000 0.457 96 I N 0.117 120.692 120.570 0.009 0.000 2.099 96 I HA -0.198 3.972 4.170 -0.000 0.000 0.239 96 I C 3.016 179.147 176.117 0.024 0.000 1.066 96 I CA 1.797 63.099 61.300 0.002 0.000 1.324 96 I CB -0.518 37.478 38.000 -0.006 0.000 1.037 96 I HN 0.210 nan 8.210 nan 0.000 0.401 97 R N 0.765 121.284 120.500 0.032 0.000 2.115 97 R HA -0.236 4.104 4.340 -0.000 0.000 0.239 97 R C 2.479 178.818 176.300 0.064 0.000 1.133 97 R CA 2.031 58.158 56.100 0.044 0.000 0.935 97 R CB -0.674 29.651 30.300 0.042 0.000 0.853 97 R HN 0.442 nan 8.270 nan 0.000 0.433 98 A N 0.835 123.698 122.820 0.072 0.000 1.948 98 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 98 A C 2.060 179.711 177.584 0.112 0.000 1.177 98 A CA 1.266 53.357 52.037 0.091 0.000 0.636 98 A CB -0.529 18.529 19.000 0.097 0.000 0.815 98 A HN 0.265 nan 8.150 nan 0.000 0.449 99 L N 1.174 122.453 121.223 0.094 0.000 2.017 99 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 99 L C 2.325 179.325 176.870 0.216 0.000 1.073 99 L CA 2.562 57.468 54.840 0.110 0.000 0.745 99 L CB -0.766 41.287 42.059 -0.009 0.000 0.894 99 L HN 0.687 nan 8.230 nan 0.000 0.432 100 N N -0.187 118.598 118.700 0.143 0.000 2.135 100 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 100 N C 1.770 177.367 175.510 0.145 0.000 1.027 100 N CA 1.474 54.622 53.050 0.163 0.000 0.849 100 N CB -0.140 38.401 38.487 0.091 0.000 1.002 100 N HN 0.373 nan 8.380 nan 0.000 0.425 101 A N 1.022 123.904 122.820 0.104 0.000 2.024 101 A HA 0.065 4.385 4.320 -0.000 0.000 0.220 101 A C 2.193 179.819 177.584 0.071 0.000 1.164 101 A CA 1.600 53.681 52.037 0.074 0.000 0.643 101 A CB -0.909 18.130 19.000 0.064 0.000 0.806 101 A HN 0.545 nan 8.150 nan 0.000 0.451 102 A N -1.035 121.852 122.820 0.113 0.000 2.258 102 A HA 0.406 4.726 4.320 -0.000 0.000 0.206 102 A C 1.421 178.985 177.584 -0.034 0.000 1.222 102 A CA 0.991 53.077 52.037 0.082 0.000 0.822 102 A CB -1.417 17.687 19.000 0.173 0.000 0.804 102 A HN 2.033 nan 8.150 nan 0.000 0.483 103 G N -1.491 107.293 108.800 -0.027 0.000 2.643 103 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.280 103 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.280 103 G C -0.589 174.133 174.900 -0.297 0.000 1.120 103 G CA -0.227 44.790 45.100 -0.139 0.000 1.165 103 G HN 0.389 nan 8.290 nan 0.000 0.540 104 F N -0.281 119.676 119.950 0.012 0.000 2.585 104 F HA 0.565 5.092 4.527 -0.000 0.000 0.319 104 F C 0.438 176.243 175.800 0.008 0.000 1.165 104 F CA -1.522 56.484 58.000 0.011 0.000 0.949 104 F CB 2.004 41.010 39.000 0.011 0.000 1.218 104 F HN 0.241 nan 8.300 nan 0.000 0.453 105 R N 4.630 125.263 120.500 0.223 0.000 2.435 105 R HA 0.284 4.624 4.340 -0.000 0.000 0.325 105 R C -0.412 175.956 176.300 0.114 0.000 1.149 105 R CA 0.185 56.361 56.100 0.127 0.000 0.995 105 R CB -0.530 29.825 30.300 0.092 0.000 1.008 105 R HN 0.728 nan 8.270 nan 0.000 0.470 106 I N 3.186 123.808 120.570 0.086 0.000 2.720 106 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 106 I C 0.785 176.917 176.117 0.025 0.000 1.090 106 I CA 0.510 61.836 61.300 0.043 0.000 1.384 106 I CB 1.226 39.245 38.000 0.032 0.000 1.420 106 I HN 0.957 nan 8.210 nan 0.000 0.575 107 T N 1.725 116.282 114.554 0.005 0.000 3.469 107 T HA 0.324 4.674 4.350 -0.000 0.000 0.242 107 T C 0.101 174.796 174.700 -0.009 0.000 0.994 107 T CA -0.397 61.704 62.100 0.001 0.000 1.152 107 T CB -0.103 68.766 68.868 0.001 0.000 1.205 107 T HN 0.514 nan 8.240 nan 0.000 0.372 108 N N 0.713 119.401 118.700 -0.021 0.000 2.319 108 N HA 0.744 5.484 4.740 -0.000 0.000 0.305 108 N C -1.382 174.106 175.510 -0.038 0.000 1.103 108 N CA -0.744 52.291 53.050 -0.026 0.000 0.815 108 N CB 2.027 40.498 38.487 -0.027 0.000 1.288 108 N HN 0.497 nan 8.380 nan 0.000 0.493 109 I N 0.266 120.816 120.570 -0.034 0.000 2.497 109 I HA 0.384 4.554 4.170 -0.000 0.000 0.284 109 I C -0.839 175.257 176.117 -0.035 0.000 1.060 109 I CA -0.829 60.447 61.300 -0.040 0.000 1.071 109 I CB 1.682 39.663 38.000 -0.031 0.000 1.216 109 I HN 0.417 nan 8.210 nan 0.000 0.442 110 T N 0.005 114.533 114.554 -0.042 0.000 2.876 110 T HA 0.355 4.705 4.350 -0.000 0.000 0.289 110 T C -0.774 173.906 174.700 -0.033 0.000 1.014 110 T CA -0.730 61.351 62.100 -0.033 0.000 0.986 110 T CB 2.507 71.358 68.868 -0.029 0.000 1.021 110 T HN 0.472 nan 8.240 nan 0.000 0.458 111 D N 2.244 122.628 120.400 -0.026 0.000 2.468 111 D HA 0.250 4.890 4.640 -0.000 0.000 0.218 111 D C 1.282 177.571 176.300 -0.018 0.000 1.155 111 D CA -0.723 53.261 54.000 -0.028 0.000 0.924 111 D CB 0.292 41.075 40.800 -0.029 0.000 1.029 111 D HN 0.489 nan 8.370 nan 0.000 0.515 112 V N 1.454 121.360 119.914 -0.014 0.000 3.611 112 V HA 0.117 4.237 4.120 -0.000 0.000 0.281 112 V C 0.853 176.944 176.094 -0.005 0.000 1.247 112 V CA -0.326 61.974 62.300 0.001 0.000 1.198 112 V CB -1.405 30.431 31.823 0.022 0.000 0.977 112 V HN 0.352 nan 8.190 nan 0.000 0.445 113 T N 5.458 120.000 114.554 -0.021 0.000 2.822 113 T HA 0.136 4.486 4.350 -0.000 0.000 0.288 113 T C -1.804 172.890 174.700 -0.011 0.000 0.991 113 T CA 0.053 62.134 62.100 -0.032 0.000 1.176 113 T CB 0.447 69.288 68.868 -0.045 0.000 0.951 113 T HN 0.564 nan 8.240 nan 0.000 0.526 114 P HA 0.234 nan 4.420 nan 0.000 0.271 114 P C -0.844 176.467 177.300 0.017 0.000 1.233 114 P CA -0.391 62.712 63.100 0.005 0.000 0.764 114 P CB 0.123 31.825 31.700 0.002 0.000 0.825 115 I N 2.896 123.489 120.570 0.040 0.000 2.563 115 I HA 0.391 4.561 4.170 -0.000 0.000 0.276 115 I C -2.344 173.850 176.117 0.129 0.000 1.074 115 I CA -2.671 58.672 61.300 0.073 0.000 1.124 115 I CB 1.121 39.166 38.000 0.076 0.000 1.225 115 I HN 0.096 nan 8.210 nan 0.000 0.482 116 P HA 0.153 nan 4.420 nan 0.000 0.271 116 P C -0.472 176.959 177.300 0.217 0.000 1.220 116 P CA -0.020 63.129 63.100 0.082 0.000 0.768 116 P CB 0.553 32.273 31.700 0.033 0.000 0.848 117 H N 2.103 121.173 119.070 0.001 0.000 3.332 117 H HA 0.176 4.732 4.556 -0.000 0.000 0.235 117 H C 0.203 175.532 175.328 0.001 0.000 1.633 117 H CA -0.473 55.576 56.048 0.001 0.000 1.288 117 H CB -1.703 28.059 29.762 0.000 0.000 1.547 117 H HN 0.545 nan 8.280 nan 0.000 0.622 118 N N -0.203 118.566 118.700 0.114 0.000 2.483 118 N HA -0.133 4.607 4.740 -0.000 0.000 0.280 118 N C 0.459 175.996 175.510 0.045 0.000 1.315 118 N CA 0.261 53.349 53.050 0.062 0.000 0.637 118 N CB -0.443 38.074 38.487 0.050 0.000 0.893 118 N HN 0.698 nan 8.380 nan 0.000 0.535 119 G N 0.359 109.177 108.800 0.030 0.000 2.477 119 G HA2 0.253 4.213 3.960 -0.000 0.000 0.197 119 G HA3 0.253 4.213 3.960 -0.000 0.000 0.197 119 G C 0.133 175.040 174.900 0.011 0.000 1.860 119 G CA 0.189 45.298 45.100 0.015 0.000 0.714 119 G HN 0.557 nan 8.290 nan 0.000 0.782 120 C N 1.649 120.955 119.300 0.009 0.000 2.605 120 C HA 0.589 5.049 4.460 -0.000 0.000 0.404 120 C C 0.876 175.873 174.990 0.010 0.000 1.284 120 C CA -0.680 58.343 59.018 0.007 0.000 2.199 120 C CB 0.391 28.135 27.740 0.005 0.000 2.647 120 C HN 0.490 nan 8.230 nan 0.000 0.604 121 R N 3.955 124.460 120.500 0.008 0.000 2.242 121 R HA 0.207 4.547 4.340 -0.000 0.000 0.334 121 R C -1.841 174.464 176.300 0.009 0.000 1.071 121 R CA -0.608 55.497 56.100 0.009 0.000 0.922 121 R CB 0.339 30.643 30.300 0.006 0.000 1.023 121 R HN 0.656 nan 8.270 nan 0.000 0.458 122 P HA 0.122 nan 4.420 nan 0.000 0.269 122 P C -2.519 174.786 177.300 0.007 0.000 1.215 122 P CA -0.923 62.184 63.100 0.012 0.000 0.780 122 P CB 0.037 31.746 31.700 0.015 0.000 0.898 123 P HA 0.108 nan 4.420 nan 0.000 0.275 123 P C 0.633 177.932 177.300 -0.002 0.000 1.227 123 P CA -0.179 62.922 63.100 0.002 0.000 0.781 123 P CB 1.339 33.040 31.700 0.003 0.000 0.906 124 K N 2.276 122.674 120.400 -0.003 0.000 1.983 124 K HA -0.112 4.208 4.320 -0.000 0.000 0.225 124 K C 0.715 177.308 176.600 -0.011 0.000 1.030 124 K CA 0.956 57.239 56.287 -0.007 0.000 1.027 124 K CB -0.511 31.985 32.500 -0.006 0.000 0.757 124 K HN 0.523 nan 8.250 nan 0.000 0.444 125 K N -0.878 119.515 120.400 -0.012 0.000 1.279 125 K HA -0.175 4.145 4.320 -0.000 0.000 0.731 125 K C -0.813 175.774 176.600 -0.022 0.000 1.968 125 K CA 0.606 56.883 56.287 -0.017 0.000 1.135 125 K CB -0.675 31.814 32.500 -0.019 0.000 2.074 125 K HN 0.342 nan 8.250 nan 0.000 0.473 126 R N 1.094 121.577 120.500 -0.029 0.000 3.036 126 R HA -0.220 4.120 4.340 -0.000 0.000 0.186 126 R C 0.045 176.328 176.300 -0.028 0.000 0.923 126 R CA 0.957 57.035 56.100 -0.036 0.000 0.922 126 R CB -1.043 29.226 30.300 -0.052 0.000 2.283 126 R HN 0.541 nan 8.270 nan 0.000 0.400 127 R N 1.930 122.416 120.500 -0.023 0.000 2.818 127 R HA 0.266 4.606 4.340 -0.000 0.000 0.258 127 R C -0.882 175.408 176.300 -0.017 0.000 1.797 127 R CA -0.228 55.861 56.100 -0.019 0.000 1.532 127 R CB 0.638 30.929 30.300 -0.015 0.000 1.413 127 R HN 0.374 nan 8.270 nan 0.000 0.622 128 V N 0.000 119.903 119.914 -0.019 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 -0.016 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556