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 3df1_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 0.000 176.087 176.300 -0.354 0.000 0.893 12 R CA 0.000 55.895 56.100 -0.342 0.000 0.921 12 R CB 0.000 30.167 30.300 -0.222 0.000 0.687 13 K N 0.769 120.881 120.400 -0.480 0.000 2.562 13 K HA 0.178 4.498 4.320 -0.000 0.000 0.218 13 K C -0.624 175.872 176.600 -0.174 0.000 1.374 13 K CA -0.288 55.830 56.287 -0.282 0.000 0.996 13 K CB 0.944 33.275 32.500 -0.283 0.000 1.127 13 K HN 0.030 nan 8.250 nan 0.000 0.603 14 Q N 0.472 120.167 119.800 -0.175 0.000 2.401 14 Q HA -0.135 4.205 4.340 -0.000 0.000 0.355 14 Q C 0.475 176.475 176.000 -0.001 0.000 1.355 14 Q CA 0.453 56.230 55.803 -0.045 0.000 0.971 14 Q CB -2.023 26.698 28.738 -0.030 0.000 1.102 14 Q HN 0.148 nan 8.270 nan 0.000 0.309 15 V N -0.671 119.278 119.914 0.058 0.000 3.506 15 V HA -0.073 4.047 4.120 -0.000 0.000 0.263 15 V C 1.537 177.670 176.094 0.065 0.000 1.203 15 V CA 0.961 63.305 62.300 0.072 0.000 1.133 15 V CB 0.098 31.997 31.823 0.127 0.000 0.802 15 V HN 0.803 nan 8.190 nan 0.000 0.459 16 S N 0.414 116.159 115.700 0.077 0.000 2.580 16 S HA -0.228 4.242 4.470 -0.000 0.000 0.251 16 S C 0.219 174.861 174.600 0.070 0.000 1.281 16 S CA 1.878 60.121 58.200 0.072 0.000 1.558 16 S CB -0.907 62.321 63.200 0.047 0.000 1.996 16 S HN 1.035 nan 8.310 nan 0.000 0.656 17 D N -1.796 118.638 120.400 0.055 0.000 2.766 17 D HA 0.564 5.204 4.640 -0.000 0.000 0.244 17 D C -0.154 176.145 176.300 -0.001 0.000 1.198 17 D CA 0.099 54.110 54.000 0.018 0.000 0.739 17 D CB 0.776 41.583 40.800 0.013 0.000 1.379 17 D HN 0.460 nan 8.370 nan 0.000 0.437 18 G N -1.042 107.727 108.800 -0.051 0.000 2.793 18 G HA2 0.765 4.725 3.960 -0.000 0.000 0.248 18 G HA3 0.765 4.725 3.960 -0.000 0.000 0.248 18 G C -1.130 173.711 174.900 -0.097 0.000 1.198 18 G CA -0.062 45.007 45.100 -0.053 0.000 0.865 18 G HN 1.315 nan 8.290 nan 0.000 0.534 19 V N -2.856 116.994 119.914 -0.106 0.000 2.962 19 V HA 0.933 5.053 4.120 -0.000 0.000 0.313 19 V C -0.252 175.729 176.094 -0.188 0.000 1.099 19 V CA -0.646 61.557 62.300 -0.161 0.000 0.971 19 V CB 1.415 33.130 31.823 -0.180 0.000 1.028 19 V HN 1.883 nan 8.190 nan 0.000 0.430 20 A N 2.264 124.944 122.820 -0.234 0.000 2.291 20 A HA 0.748 5.068 4.320 -0.000 0.000 0.311 20 A C -0.501 176.960 177.584 -0.205 0.000 1.224 20 A CA -0.532 51.401 52.037 -0.173 0.000 0.821 20 A CB 0.325 19.237 19.000 -0.146 0.000 1.172 20 A HN 0.974 nan 8.150 nan 0.000 0.494 21 H N 1.887 120.951 119.070 -0.010 0.000 2.473 21 H HA 0.527 5.083 4.556 -0.000 0.000 0.327 21 H C -1.069 174.278 175.328 0.032 0.000 1.105 21 H CA 0.009 56.063 56.048 0.010 0.000 1.280 21 H CB 1.561 31.329 29.762 0.011 0.000 1.450 21 H HN 0.534 nan 8.280 nan 0.000 0.492 22 I N 2.372 123.038 120.570 0.160 0.000 2.468 22 I HA 0.048 4.218 4.170 -0.000 0.000 0.284 22 I C 0.002 176.196 176.117 0.128 0.000 1.038 22 I CA -0.398 60.972 61.300 0.115 0.000 1.083 22 I CB 1.267 39.297 38.000 0.050 0.000 1.223 22 I HN 0.503 nan 8.210 nan 0.000 0.443 23 H N 5.668 124.755 119.070 0.029 0.000 2.652 23 H HA 0.637 5.193 4.556 -0.000 0.000 0.233 23 H C 0.147 175.463 175.328 -0.020 0.000 1.762 23 H CA -0.527 55.520 56.048 -0.001 0.000 1.285 23 H CB 0.490 30.247 29.762 -0.009 0.000 1.668 23 H HN 0.716 nan 8.280 nan 0.000 0.550 24 A N 3.367 126.091 122.820 -0.159 0.000 2.785 24 A HA 0.263 4.583 4.320 -0.000 0.000 0.294 24 A C 0.627 178.037 177.584 -0.290 0.000 1.597 24 A CA 0.159 52.094 52.037 -0.170 0.000 1.283 24 A CB -0.904 18.009 19.000 -0.143 0.000 1.088 24 A HN 0.699 nan 8.150 nan 0.000 0.568 25 S N 1.181 116.744 115.700 -0.228 0.000 2.669 25 S HA 0.521 4.991 4.470 -0.000 0.000 0.270 25 S C 0.531 175.057 174.600 -0.123 0.000 1.225 25 S CA -0.349 57.725 58.200 -0.209 0.000 0.991 25 S CB 0.234 63.402 63.200 -0.054 0.000 0.987 25 S HN 0.380 nan 8.310 nan 0.000 0.552 26 F N 1.141 121.062 119.950 -0.049 0.000 2.451 26 F HA 0.131 4.658 4.527 -0.000 0.000 0.299 26 F C 1.901 177.685 175.800 -0.026 0.000 1.101 26 F CA 0.674 58.654 58.000 -0.034 0.000 1.436 26 F CB -0.349 38.635 39.000 -0.027 0.000 1.074 26 F HN 0.565 nan 8.300 nan 0.000 0.553 27 N N -1.367 117.427 118.700 0.157 0.000 2.257 27 N HA 0.058 4.798 4.740 -0.000 0.000 0.200 27 N C -0.111 175.428 175.510 0.048 0.000 1.163 27 N CA 0.200 53.304 53.050 0.090 0.000 0.891 27 N CB 0.595 39.129 38.487 0.078 0.000 1.067 27 N HN 0.255 nan 8.380 nan 0.000 0.497 28 N N -0.607 118.119 118.700 0.043 0.000 2.710 28 N HA 0.245 4.985 4.740 -0.000 0.000 0.257 28 N C -1.776 173.753 175.510 0.032 0.000 1.327 28 N CA -0.113 52.957 53.050 0.033 0.000 0.861 28 N CB 1.775 40.299 38.487 0.061 0.000 1.532 28 N HN -0.265 nan 8.380 nan 0.000 0.499 29 T N 1.698 116.272 114.554 0.035 0.000 2.886 29 T HA 0.574 4.924 4.350 -0.000 0.000 0.292 29 T C -0.722 174.035 174.700 0.094 0.000 1.012 29 T CA -0.514 61.613 62.100 0.045 0.000 0.982 29 T CB 1.033 69.905 68.868 0.007 0.000 1.018 29 T HN 0.474 nan 8.240 nan 0.000 0.451 30 I N -0.184 120.463 120.570 0.128 0.000 2.686 30 I HA 0.882 5.051 4.170 -0.000 0.000 0.295 30 I C -1.031 175.181 176.117 0.159 0.000 1.114 30 I CA -1.496 59.902 61.300 0.163 0.000 1.038 30 I CB 2.217 40.324 38.000 0.177 0.000 1.238 30 I HN 0.420 nan 8.210 nan 0.000 0.420 31 V N 1.364 121.379 119.914 0.168 0.000 2.409 31 V HA 0.658 4.778 4.120 -0.000 0.000 0.291 31 V C -0.203 176.001 176.094 0.183 0.000 1.020 31 V CA -0.239 62.149 62.300 0.147 0.000 0.848 31 V CB 1.035 32.920 31.823 0.102 0.000 0.990 31 V HN 0.848 nan 8.190 nan 0.000 0.430 32 T N 6.876 121.537 114.554 0.177 0.000 2.864 32 T HA 0.565 4.915 4.350 -0.000 0.000 0.310 32 T C -0.291 174.494 174.700 0.142 0.000 1.040 32 T CA -0.231 61.981 62.100 0.186 0.000 0.977 32 T CB 0.679 69.631 68.868 0.141 0.000 0.976 32 T HN 0.545 nan 8.240 nan 0.000 0.459 33 I N 3.586 124.201 120.570 0.075 0.000 2.371 33 I HA 0.487 4.657 4.170 -0.000 0.000 0.290 33 I C 0.792 176.914 176.117 0.008 0.000 1.028 33 I CA -0.276 61.023 61.300 -0.001 0.000 1.345 33 I CB 0.833 38.786 38.000 -0.078 0.000 1.407 33 I HN 0.548 nan 8.210 nan 0.000 0.501 34 T N 3.761 118.327 114.554 0.021 0.000 2.894 34 T HA 0.413 4.763 4.350 -0.000 0.000 0.309 34 T C -0.910 173.804 174.700 0.024 0.000 1.208 34 T CA -0.788 61.332 62.100 0.034 0.000 1.016 34 T CB 1.520 70.437 68.868 0.083 0.000 1.192 34 T HN 0.631 nan 8.240 nan 0.000 0.491 35 D N 1.924 122.348 120.400 0.040 0.000 2.378 35 D HA 0.162 4.802 4.640 -0.000 0.000 0.238 35 D C 1.266 177.584 176.300 0.030 0.000 1.180 35 D CA -0.323 53.701 54.000 0.040 0.000 0.895 35 D CB 0.581 41.418 40.800 0.063 0.000 1.192 35 D HN 0.598 nan 8.370 nan 0.000 0.438 36 R N -0.310 120.200 120.500 0.018 0.000 2.185 36 R HA -0.194 4.146 4.340 -0.000 0.000 0.247 36 R C 2.010 178.326 176.300 0.026 0.000 1.159 36 R CA 1.402 57.510 56.100 0.013 0.000 0.988 36 R CB -0.098 30.205 30.300 0.006 0.000 0.871 36 R HN 0.512 nan 8.270 nan 0.000 0.458 37 Q N -1.213 118.605 119.800 0.030 0.000 2.084 37 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 37 Q C 1.477 177.498 176.000 0.035 0.000 0.978 37 Q CA 1.714 57.535 55.803 0.029 0.000 0.844 37 Q CB 0.032 28.788 28.738 0.030 0.000 0.898 37 Q HN 0.600 nan 8.270 nan 0.000 0.426 38 G N 0.507 109.335 108.800 0.046 0.000 2.164 38 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.154 38 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.154 38 G C -0.313 174.605 174.900 0.031 0.000 1.014 38 G CA -0.406 44.726 45.100 0.053 0.000 0.683 38 G HN 0.205 nan 8.290 nan 0.000 0.500 39 N N 1.526 120.248 118.700 0.036 0.000 2.437 39 N HA 0.495 5.235 4.740 -0.000 0.000 0.243 39 N C 0.703 176.235 175.510 0.036 0.000 1.041 39 N CA 0.532 53.601 53.050 0.032 0.000 0.940 39 N CB 1.518 40.032 38.487 0.045 0.000 1.133 39 N HN 0.676 nan 8.380 nan 0.000 0.506 40 A N 3.372 126.203 122.820 0.019 0.000 2.572 40 A HA -0.053 4.267 4.320 -0.000 0.000 0.256 40 A C 1.305 178.903 177.584 0.023 0.000 1.041 40 A CA 0.304 52.357 52.037 0.027 0.000 0.790 40 A CB -0.177 18.829 19.000 0.011 0.000 0.947 40 A HN 0.776 nan 8.150 nan 0.000 0.518 41 L N 2.779 123.990 121.223 -0.019 0.000 2.189 41 L HA 0.323 4.663 4.340 -0.000 0.000 0.199 41 L C 1.358 178.096 176.870 -0.220 0.000 1.074 41 L CA 0.867 55.603 54.840 -0.174 0.000 0.783 41 L CB -0.125 41.792 42.059 -0.236 0.000 0.955 41 L HN 0.787 nan 8.230 nan 0.000 0.460 42 G N -1.007 107.739 108.800 -0.089 0.000 2.766 42 G HA2 0.437 4.397 3.960 -0.000 0.000 0.297 42 G HA3 0.437 4.397 3.960 -0.000 0.000 0.297 42 G C -2.089 172.869 174.900 0.097 0.000 1.431 42 G CA -0.478 44.594 45.100 -0.047 0.000 1.042 42 G HN 0.091 nan 8.290 nan 0.000 0.542 43 W N 0.613 121.884 121.300 -0.049 0.000 2.975 43 W HA 0.871 5.531 4.660 0.000 0.000 0.342 43 W C -0.883 175.630 176.519 -0.010 0.000 1.168 43 W CA -1.518 55.813 57.345 -0.024 0.000 1.141 43 W CB 1.668 31.113 29.460 -0.025 0.000 1.445 43 W HN 1.334 nan 8.180 nan 0.000 0.560 44 A N 1.569 124.455 122.820 0.111 0.000 2.540 44 A HA 0.561 4.881 4.320 -0.000 0.000 0.297 44 A C -1.383 176.308 177.584 0.179 0.000 1.056 44 A CA -0.370 51.618 52.037 -0.083 0.000 0.700 44 A CB 1.623 20.561 19.000 -0.104 0.000 1.280 44 A HN 0.718 nan 8.150 nan 0.000 0.398 45 T N 0.602 115.267 114.554 0.185 0.000 2.912 45 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 45 T C 1.323 176.120 174.700 0.161 0.000 1.030 45 T CA 0.461 62.698 62.100 0.228 0.000 1.020 45 T CB 1.413 70.476 68.868 0.324 0.000 1.056 45 T HN 1.701 nan 8.240 nan 0.000 0.480 46 A N 3.621 126.535 122.820 0.156 0.000 1.841 46 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 46 A C 2.402 180.181 177.584 0.325 0.000 1.199 46 A CA 2.344 54.503 52.037 0.204 0.000 0.621 46 A CB -1.698 17.325 19.000 0.039 0.000 0.835 46 A HN 1.130 nan 8.150 nan 0.000 0.445 47 G N -0.589 108.334 108.800 0.206 0.000 2.513 47 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.219 47 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.219 47 G C 1.330 176.338 174.900 0.179 0.000 1.160 47 G CA 1.235 46.459 45.100 0.207 0.000 0.767 47 G HN 1.053 nan 8.290 nan 0.000 0.571 48 G N -0.391 108.495 108.800 0.145 0.000 3.262 48 G HA2 0.302 4.262 3.960 -0.000 0.000 0.222 48 G HA3 0.302 4.262 3.960 -0.000 0.000 0.222 48 G C 0.580 175.480 174.900 0.002 0.000 1.269 48 G CA 0.555 45.704 45.100 0.081 0.000 1.032 48 G HN 0.342 nan 8.290 nan 0.000 0.502 49 S N -0.444 115.250 115.700 -0.010 0.000 2.740 49 S HA 0.516 4.986 4.470 -0.000 0.000 0.244 49 S C 1.256 175.537 174.600 -0.531 0.000 1.101 49 S CA 0.027 58.101 58.200 -0.210 0.000 1.123 49 S CB 0.657 63.764 63.200 -0.156 0.000 1.012 49 S HN 1.041 nan 8.310 nan 0.000 0.491 50 G N 2.742 111.366 108.800 -0.294 0.000 4.257 50 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.270 50 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.270 50 G C -0.092 174.736 174.900 -0.120 0.000 1.717 50 G CA -0.193 44.726 45.100 -0.302 0.000 1.170 50 G HN 0.665 nan 8.290 nan 0.000 0.642 51 F N 3.288 123.221 119.950 -0.027 0.000 2.637 51 F HA 0.635 5.162 4.527 0.000 0.000 0.372 51 F C 0.842 176.636 175.800 -0.009 0.000 1.107 51 F CA -0.667 57.324 58.000 -0.016 0.000 1.325 51 F CB -0.140 38.842 39.000 -0.030 0.000 1.016 51 F HN 0.536 nan 8.300 nan 0.000 0.593 52 R N 1.084 121.732 120.500 0.246 0.000 2.930 52 R HA 0.633 4.973 4.340 -0.000 0.000 0.257 52 R C 0.901 177.247 176.300 0.077 0.000 1.107 52 R CA -0.357 55.827 56.100 0.140 0.000 0.999 52 R CB 0.903 31.262 30.300 0.098 0.000 1.209 52 R HN 0.975 nan 8.270 nan 0.000 0.486 53 G N 0.792 109.622 108.800 0.049 0.000 2.661 53 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.327 53 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.327 53 G C 1.052 175.954 174.900 0.003 0.000 1.320 53 G CA 1.837 46.953 45.100 0.026 0.000 0.997 53 G HN 0.755 nan 8.290 nan 0.000 0.543 54 S N -0.117 115.587 115.700 0.006 0.000 2.389 54 S HA -0.254 4.216 4.470 -0.000 0.000 0.231 54 S C 2.197 176.779 174.600 -0.031 0.000 1.052 54 S CA 2.355 60.553 58.200 -0.004 0.000 1.053 54 S CB -0.331 62.874 63.200 0.008 0.000 0.886 54 S HN 0.701 nan 8.310 nan 0.000 0.456 55 R N 2.028 122.511 120.500 -0.028 0.000 2.090 55 R HA 0.011 4.351 4.340 -0.000 0.000 0.228 55 R C 2.448 178.538 176.300 -0.351 0.000 1.110 55 R CA 1.685 57.735 56.100 -0.084 0.000 0.973 55 R CB -0.408 29.924 30.300 0.053 0.000 0.869 55 R HN 0.855 nan 8.270 nan 0.000 0.440 56 K N -0.896 119.319 120.400 -0.309 0.000 2.365 56 K HA 0.025 4.345 4.320 -0.000 0.000 0.199 56 K C 1.443 177.851 176.600 -0.320 0.000 1.045 56 K CA 1.339 57.332 56.287 -0.491 0.000 0.962 56 K CB -0.004 32.431 32.500 -0.110 0.000 0.759 56 K HN -0.181 nan 8.250 nan 0.000 0.469 57 S N 1.271 116.863 115.700 -0.179 0.000 2.614 57 S HA 0.046 4.516 4.470 -0.000 0.000 0.230 57 S C 0.061 174.612 174.600 -0.081 0.000 0.952 57 S CA -0.258 57.888 58.200 -0.090 0.000 0.949 57 S CB -0.305 62.884 63.200 -0.019 0.000 0.786 57 S HN 0.576 nan 8.310 nan 0.000 0.478 58 T N -0.571 113.896 114.554 -0.146 0.000 2.927 58 T HA 0.445 4.795 4.350 -0.000 0.000 0.281 58 T C -1.518 173.146 174.700 -0.060 0.000 0.998 58 T CA -1.592 60.464 62.100 -0.074 0.000 1.019 58 T CB 1.237 70.076 68.868 -0.048 0.000 1.061 58 T HN -0.071 nan 8.240 nan 0.000 0.518 59 P HA -0.125 nan 4.420 nan 0.000 0.215 59 P C 1.538 178.892 177.300 0.091 0.000 1.157 59 P CA 1.113 64.237 63.100 0.040 0.000 0.863 59 P CB -0.153 31.582 31.700 0.058 0.000 0.787 60 F N 1.474 121.403 119.950 -0.035 0.000 2.063 60 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 60 F C 2.349 178.149 175.800 -0.000 0.000 1.109 60 F CA 1.774 59.773 58.000 -0.001 0.000 1.212 60 F CB -0.671 38.339 39.000 0.016 0.000 0.973 60 F HN -0.050 nan 8.300 nan 0.000 0.480 61 A N 0.862 123.418 122.820 -0.439 0.000 1.929 61 A HA -0.349 3.971 4.320 -0.000 0.000 0.221 61 A C 2.369 179.810 177.584 -0.237 0.000 1.211 61 A CA 2.654 54.263 52.037 -0.713 0.000 0.657 61 A CB -1.767 16.648 19.000 -0.976 0.000 0.827 61 A HN 0.664 nan 8.150 nan 0.000 0.462 62 A N -1.074 121.670 122.820 -0.126 0.000 1.883 62 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 62 A C 2.235 179.834 177.584 0.025 0.000 1.186 62 A CA 2.095 54.120 52.037 -0.021 0.000 0.624 62 A CB -0.689 18.309 19.000 -0.004 0.000 0.822 62 A HN 0.753 nan 8.150 nan 0.000 0.444 63 Q N -0.295 119.538 119.800 0.055 0.000 1.975 63 Q HA -0.173 4.167 4.340 -0.000 0.000 0.205 63 Q C 2.049 178.106 176.000 0.096 0.000 0.990 63 Q CA 2.644 58.515 55.803 0.115 0.000 0.845 63 Q CB -0.502 28.372 28.738 0.227 0.000 0.913 63 Q HN 0.541 nan 8.270 nan 0.000 0.420 64 V N 0.551 120.495 119.914 0.051 0.000 2.453 64 V HA -0.270 3.850 4.120 -0.000 0.000 0.252 64 V C 1.974 178.078 176.094 0.018 0.000 1.068 64 V CA 2.447 64.759 62.300 0.021 0.000 1.070 64 V CB -0.791 30.906 31.823 -0.210 0.000 0.664 64 V HN 0.542 nan 8.190 nan 0.000 0.461 65 A N -0.221 122.627 122.820 0.047 0.000 1.878 65 A HA 0.233 4.553 4.320 -0.000 0.000 0.213 65 A C 2.502 180.109 177.584 0.039 0.000 1.192 65 A CA 1.674 53.742 52.037 0.052 0.000 0.619 65 A CB -1.114 17.949 19.000 0.105 0.000 0.837 65 A HN 0.921 nan 8.150 nan 0.000 0.446 66 A N 1.153 124.006 122.820 0.056 0.000 1.892 66 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 66 A C 1.977 179.602 177.584 0.068 0.000 1.188 66 A CA 2.096 54.172 52.037 0.065 0.000 0.631 66 A CB -0.893 18.151 19.000 0.073 0.000 0.822 66 A HN 0.792 nan 8.150 nan 0.000 0.447 67 E N -0.270 119.971 120.200 0.067 0.000 2.171 67 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 67 E C 2.057 178.678 176.600 0.034 0.000 0.997 67 E CA 1.452 57.889 56.400 0.061 0.000 0.810 67 E CB -0.370 29.364 29.700 0.057 0.000 0.738 67 E HN 0.645 nan 8.360 nan 0.000 0.467 68 R N 0.113 120.619 120.500 0.010 0.000 2.189 68 R HA -0.058 4.282 4.340 -0.000 0.000 0.218 68 R C 2.189 178.466 176.300 -0.039 0.000 1.074 68 R CA 1.117 57.200 56.100 -0.029 0.000 0.991 68 R CB -0.449 29.816 30.300 -0.060 0.000 0.883 68 R HN 0.371 nan 8.270 nan 0.000 0.457 69 C N -0.052 119.244 119.300 -0.007 0.000 2.453 69 C HA 0.101 4.561 4.460 -0.000 0.000 0.277 69 C C 2.803 177.818 174.990 0.041 0.000 1.262 69 C CA 0.984 59.997 59.018 -0.009 0.000 1.718 69 C CB -0.827 26.934 27.740 0.034 0.000 2.031 69 C HN 0.665 nan 8.230 nan 0.000 0.480 70 A N -0.128 122.768 122.820 0.126 0.000 2.024 70 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 70 A C 1.749 179.388 177.584 0.092 0.000 1.164 70 A CA 2.089 54.268 52.037 0.235 0.000 0.643 70 A CB -0.794 18.360 19.000 0.258 0.000 0.806 70 A HN 0.666 nan 8.150 nan 0.000 0.451 71 D N -1.073 119.341 120.400 0.023 0.000 2.400 71 D HA 0.169 4.809 4.640 -0.000 0.000 0.242 71 D C 1.089 177.383 176.300 -0.010 0.000 1.077 71 D CA 0.987 54.981 54.000 -0.009 0.000 0.943 71 D CB -0.055 40.726 40.800 -0.033 0.000 0.882 71 D HN 0.405 nan 8.370 nan 0.000 0.529 72 A N -1.164 121.658 122.820 0.003 0.000 1.786 72 A HA 0.081 4.401 4.320 -0.000 0.000 0.208 72 A C 1.756 179.332 177.584 -0.012 0.000 1.787 72 A CA 0.433 52.456 52.037 -0.022 0.000 1.125 72 A CB -0.214 18.729 19.000 -0.096 0.000 1.082 72 A HN 0.188 nan 8.150 nan 0.000 0.534 73 V N -0.691 119.210 119.914 -0.021 0.000 3.383 73 V HA 0.055 4.175 4.120 -0.000 0.000 0.272 73 V C 1.604 177.831 176.094 0.222 0.000 1.181 73 V CA 2.122 64.406 62.300 -0.027 0.000 1.171 73 V CB -0.891 30.905 31.823 -0.046 0.000 0.800 73 V HN 0.464 nan 8.190 nan 0.000 0.515 74 K N 0.924 121.476 120.400 0.254 0.000 2.098 74 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 74 K C 1.803 178.521 176.600 0.198 0.000 1.051 74 K CA 1.038 57.477 56.287 0.255 0.000 0.957 74 K CB 0.016 32.547 32.500 0.052 0.000 0.738 74 K HN 0.620 nan 8.250 nan 0.000 0.447 75 E N 0.177 120.486 120.200 0.182 0.000 2.461 75 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 75 E C 0.005 176.762 176.600 0.261 0.000 1.129 75 E CA 0.550 57.053 56.400 0.172 0.000 0.902 75 E CB -0.235 29.547 29.700 0.137 0.000 0.963 75 E HN 0.326 nan 8.360 nan 0.000 0.503 76 Y N 0.339 120.679 120.300 0.067 0.000 2.681 76 Y HA 0.345 4.895 4.550 -0.000 0.000 0.267 76 Y C 1.673 177.609 175.900 0.060 0.000 1.166 76 Y CA -0.186 57.949 58.100 0.058 0.000 1.209 76 Y CB 0.632 39.129 38.460 0.062 0.000 1.161 76 Y HN 0.258 nan 8.280 nan 0.000 0.534 77 G N 0.113 109.003 108.800 0.150 0.000 2.257 77 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 77 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 77 G C 0.369 175.354 174.900 0.142 0.000 0.984 77 G CA 0.249 45.411 45.100 0.104 0.000 0.626 77 G HN 0.170 nan 8.290 nan 0.000 0.540 78 I N 0.934 121.628 120.570 0.207 0.000 2.906 78 I HA 0.012 4.182 4.170 -0.000 0.000 0.302 78 I C 1.408 177.693 176.117 0.280 0.000 1.220 78 I CA 1.108 62.539 61.300 0.218 0.000 1.441 78 I CB 0.595 38.735 38.000 0.233 0.000 1.336 78 I HN 0.200 nan 8.210 nan 0.000 0.565 79 K N 4.783 125.307 120.400 0.208 0.000 2.353 79 K HA 0.121 4.441 4.320 -0.000 0.000 0.206 79 K C 0.228 176.977 176.600 0.248 0.000 1.191 79 K CA 0.425 56.837 56.287 0.209 0.000 0.897 79 K CB 0.113 32.682 32.500 0.114 0.000 1.283 79 K HN 0.759 nan 8.250 nan 0.000 0.477 80 N N 0.867 119.641 118.700 0.123 0.000 2.312 80 N HA 0.604 5.344 4.740 -0.000 0.000 0.296 80 N C -0.624 174.854 175.510 -0.053 0.000 1.193 80 N CA -0.941 52.146 53.050 0.062 0.000 0.773 80 N CB 1.742 40.257 38.487 0.047 0.000 1.435 80 N HN 0.058 nan 8.380 nan 0.000 0.484 81 L N -3.863 117.298 121.223 -0.103 0.000 2.671 81 L HA 0.757 5.097 4.340 -0.000 0.000 0.259 81 L C -1.037 175.763 176.870 -0.117 0.000 1.021 81 L CA -1.141 53.605 54.840 -0.157 0.000 0.871 81 L CB 1.575 43.447 42.059 -0.312 0.000 1.472 81 L HN 0.355 nan 8.230 nan 0.000 0.410 82 E N 0.354 120.482 120.200 -0.119 0.000 2.561 82 E HA 0.733 5.083 4.350 -0.000 0.000 0.254 82 E C -1.059 175.465 176.600 -0.126 0.000 1.213 82 E CA -0.447 55.891 56.400 -0.103 0.000 0.995 82 E CB 1.649 31.291 29.700 -0.097 0.000 1.233 82 E HN 0.522 nan 8.360 nan 0.000 0.556 83 V N 0.653 120.501 119.914 -0.110 0.000 2.577 83 V HA 0.463 4.583 4.120 -0.000 0.000 0.303 83 V C -0.903 175.118 176.094 -0.122 0.000 1.042 83 V CA -0.842 61.393 62.300 -0.109 0.000 0.872 83 V CB 1.470 33.256 31.823 -0.061 0.000 0.998 83 V HN 0.458 nan 8.190 nan 0.000 0.423 84 M N 4.938 124.442 119.600 -0.161 0.000 2.006 84 M HA 0.487 4.967 4.480 -0.000 0.000 0.314 84 M C -0.814 175.476 176.300 -0.017 0.000 0.926 84 M CA -0.438 54.786 55.300 -0.126 0.000 0.906 84 M CB 1.206 33.608 32.600 -0.330 0.000 1.422 84 M HN 0.474 nan 8.290 nan 0.000 0.397 85 V N 3.869 123.778 119.914 -0.008 0.000 2.472 85 V HA 0.689 4.809 4.120 -0.000 0.000 0.290 85 V C -0.025 176.068 176.094 -0.001 0.000 1.037 85 V CA -0.747 61.552 62.300 -0.001 0.000 0.908 85 V CB 1.756 33.566 31.823 -0.020 0.000 0.985 85 V HN 0.791 nan 8.190 nan 0.000 0.454 86 K N 2.721 123.112 120.400 -0.015 0.000 2.525 86 K HA 0.822 5.142 4.320 -0.000 0.000 0.254 86 K C -0.273 176.242 176.600 -0.142 0.000 0.934 86 K CA -0.205 56.056 56.287 -0.043 0.000 0.802 86 K CB 2.237 34.746 32.500 0.015 0.000 1.295 86 K HN 1.499 nan 8.250 nan 0.000 0.433 87 G N 2.440 111.146 108.800 -0.157 0.000 2.712 87 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.686 87 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.686 87 G C -2.668 172.066 174.900 -0.278 0.000 1.321 87 G CA -0.451 44.501 45.100 -0.248 0.000 0.813 87 G HN 0.560 nan 8.290 nan 0.000 0.599 88 P HA 0.527 nan 4.420 nan 0.000 0.338 88 P C 1.116 178.120 177.300 -0.494 0.000 1.417 88 P CA 1.422 64.252 63.100 -0.450 0.000 0.868 88 P CB -0.147 31.184 31.700 -0.615 0.000 2.131 89 G N -0.214 108.234 108.800 -0.586 0.000 2.856 89 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.674 89 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.674 89 G C -2.565 172.267 174.900 -0.113 0.000 1.519 89 G CA -0.289 44.640 45.100 -0.284 0.000 0.940 89 G HN 0.594 nan 8.290 nan 0.000 0.564 90 P HA 0.372 nan 4.420 nan 0.000 0.275 90 P C 1.375 178.657 177.300 -0.031 0.000 1.270 90 P CA 1.514 64.604 63.100 -0.016 0.000 0.791 90 P CB 0.208 31.911 31.700 0.006 0.000 1.089 91 G N 0.129 108.923 108.800 -0.010 0.000 2.412 91 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.252 91 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.252 91 G C 1.497 176.391 174.900 -0.010 0.000 1.038 91 G CA 0.803 45.900 45.100 -0.004 0.000 0.628 91 G HN 0.697 nan 8.290 nan 0.000 0.531 92 R N 1.007 121.486 120.500 -0.035 0.000 2.133 92 R HA -0.145 4.195 4.340 -0.000 0.000 0.247 92 R C 2.256 178.543 176.300 -0.022 0.000 1.151 92 R CA 2.445 58.519 56.100 -0.045 0.000 0.971 92 R CB -0.283 29.971 30.300 -0.077 0.000 0.866 92 R HN 0.669 nan 8.270 nan 0.000 0.447 93 E N -1.090 119.104 120.200 -0.010 0.000 2.206 93 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 93 E C 1.762 178.372 176.600 0.016 0.000 0.935 93 E CA 0.540 56.941 56.400 0.001 0.000 0.875 93 E CB 0.079 29.780 29.700 0.002 0.000 0.841 93 E HN 0.262 nan 8.360 nan 0.000 0.477 94 S N 0.093 115.807 115.700 0.024 0.000 2.359 94 S HA -0.247 4.223 4.470 -0.000 0.000 0.223 94 S C 2.168 176.797 174.600 0.048 0.000 1.039 94 S CA 2.369 60.595 58.200 0.044 0.000 1.042 94 S CB -0.872 62.363 63.200 0.058 0.000 0.915 94 S HN 0.417 nan 8.310 nan 0.000 0.439 95 T N 1.574 116.152 114.554 0.040 0.000 2.684 95 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 95 T C 1.634 176.362 174.700 0.048 0.000 1.032 95 T CA 2.068 64.196 62.100 0.045 0.000 1.155 95 T CB -0.790 68.099 68.868 0.035 0.000 0.857 95 T HN 0.538 nan 8.240 nan 0.000 0.457 96 I N 0.167 120.757 120.570 0.034 0.000 2.058 96 I HA -0.205 3.965 4.170 -0.000 0.000 0.235 96 I C 2.904 179.050 176.117 0.049 0.000 1.053 96 I CA 1.858 63.178 61.300 0.033 0.000 1.313 96 I CB -0.604 37.407 38.000 0.019 0.000 1.039 96 I HN 0.172 nan 8.210 nan 0.000 0.396 97 R N 0.756 121.284 120.500 0.045 0.000 2.165 97 R HA -0.278 4.062 4.340 -0.000 0.000 0.254 97 R C 2.432 178.771 176.300 0.064 0.000 1.153 97 R CA 1.958 58.088 56.100 0.050 0.000 0.971 97 R CB -0.704 29.623 30.300 0.045 0.000 0.878 97 R HN 0.525 nan 8.270 nan 0.000 0.449 98 A N 0.776 123.640 122.820 0.075 0.000 1.859 98 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 98 A C 2.062 179.709 177.584 0.104 0.000 1.198 98 A CA 1.600 53.690 52.037 0.087 0.000 0.629 98 A CB -0.618 18.438 19.000 0.094 0.000 0.830 98 A HN 0.148 nan 8.150 nan 0.000 0.446 99 L N 0.553 121.854 121.223 0.131 0.000 2.005 99 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 99 L C 2.485 179.472 176.870 0.194 0.000 1.072 99 L CA 1.959 56.931 54.840 0.221 0.000 0.744 99 L CB -0.992 41.181 42.059 0.189 0.000 0.895 99 L HN 0.611 nan 8.230 nan 0.000 0.433 100 N N 0.279 119.052 118.700 0.122 0.000 2.184 100 N HA -0.228 4.512 4.740 -0.000 0.000 0.190 100 N C 1.528 177.085 175.510 0.080 0.000 1.011 100 N CA 1.798 54.905 53.050 0.095 0.000 0.867 100 N CB 0.152 38.675 38.487 0.059 0.000 0.993 100 N HN 0.393 nan 8.380 nan 0.000 0.433 101 A N -0.250 122.611 122.820 0.069 0.000 2.169 101 A HA 0.455 4.775 4.320 -0.000 0.000 0.210 101 A C 1.844 179.444 177.584 0.026 0.000 1.168 101 A CA 0.573 52.636 52.037 0.043 0.000 0.813 101 A CB -0.199 18.824 19.000 0.038 0.000 0.861 101 A HN 0.346 nan 8.150 nan 0.000 0.481 102 A N -0.804 122.038 122.820 0.036 0.000 2.236 102 A HA 0.413 4.733 4.320 -0.000 0.000 0.214 102 A C 1.775 179.282 177.584 -0.129 0.000 1.287 102 A CA 1.122 53.138 52.037 -0.034 0.000 0.909 102 A CB -1.383 17.610 19.000 -0.011 0.000 0.839 102 A HN 1.731 nan 8.150 nan 0.000 0.486 103 G N -1.172 107.596 108.800 -0.053 0.000 2.320 103 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 103 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 103 G C 0.115 175.016 174.900 0.002 0.000 1.033 103 G CA 0.162 45.221 45.100 -0.067 0.000 0.620 103 G HN 0.419 nan 8.290 nan 0.000 0.517 104 F N 2.807 122.764 119.950 0.011 0.000 2.546 104 F HA 0.314 4.841 4.527 0.000 0.000 0.388 104 F C 1.359 177.164 175.800 0.008 0.000 1.051 104 F CA -0.173 57.833 58.000 0.011 0.000 1.130 104 F CB 0.262 39.268 39.000 0.010 0.000 1.044 104 F HN 0.322 nan 8.300 nan 0.000 0.553 105 R N 3.848 124.486 120.500 0.231 0.000 2.458 105 R HA 0.220 4.560 4.340 -0.000 0.000 0.303 105 R C 0.101 176.452 176.300 0.086 0.000 1.013 105 R CA -0.371 55.801 56.100 0.121 0.000 1.026 105 R CB 0.073 30.426 30.300 0.088 0.000 0.948 105 R HN 0.616 nan 8.270 nan 0.000 0.417 106 I N 3.157 123.763 120.570 0.060 0.000 3.418 106 I HA 0.217 4.387 4.170 -0.000 0.000 0.279 106 I C 0.772 176.896 176.117 0.011 0.000 1.143 106 I CA 0.840 62.155 61.300 0.026 0.000 0.983 106 I CB 1.421 39.436 38.000 0.025 0.000 1.558 106 I HN 1.024 nan 8.210 nan 0.000 0.766 107 T N -0.837 113.714 114.554 -0.004 0.000 3.604 107 T HA 0.263 4.613 4.350 -0.000 0.000 0.179 107 T C -0.622 174.071 174.700 -0.012 0.000 0.771 107 T CA -0.489 61.606 62.100 -0.007 0.000 0.942 107 T CB -0.189 68.671 68.868 -0.013 0.000 0.975 107 T HN 0.396 nan 8.240 nan 0.000 0.300 108 N N 1.174 119.860 118.700 -0.023 0.000 2.483 108 N HA 0.667 5.407 4.740 -0.000 0.000 0.267 108 N C -1.400 174.091 175.510 -0.033 0.000 0.998 108 N CA -0.443 52.593 53.050 -0.024 0.000 0.918 108 N CB 1.502 39.975 38.487 -0.024 0.000 1.215 108 N HN 0.515 nan 8.380 nan 0.000 0.500 109 I N 1.429 121.984 120.570 -0.025 0.000 2.342 109 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 109 I C -0.127 175.975 176.117 -0.026 0.000 1.010 109 I CA -0.246 61.036 61.300 -0.029 0.000 1.308 109 I CB 0.958 38.946 38.000 -0.019 0.000 1.400 109 I HN 0.315 nan 8.210 nan 0.000 0.488 110 T N 3.078 117.612 114.554 -0.033 0.000 2.886 110 T HA 0.208 4.558 4.350 -0.000 0.000 0.292 110 T C -0.861 173.828 174.700 -0.019 0.000 1.012 110 T CA -0.602 61.485 62.100 -0.023 0.000 0.982 110 T CB 1.956 70.809 68.868 -0.024 0.000 1.018 110 T HN 0.479 nan 8.240 nan 0.000 0.451 111 D N 2.223 122.617 120.400 -0.010 0.000 2.456 111 D HA 0.287 4.927 4.640 -0.000 0.000 0.219 111 D C 1.266 177.568 176.300 0.004 0.000 1.126 111 D CA -0.672 53.323 54.000 -0.007 0.000 0.890 111 D CB 0.493 41.287 40.800 -0.010 0.000 1.025 111 D HN 0.342 nan 8.370 nan 0.000 0.511 112 V N 1.203 121.126 119.914 0.015 0.000 3.592 112 V HA 0.096 4.216 4.120 -0.000 0.000 0.272 112 V C 0.843 176.951 176.094 0.023 0.000 1.228 112 V CA -0.200 62.118 62.300 0.030 0.000 1.173 112 V CB -1.412 30.450 31.823 0.065 0.000 0.873 112 V HN 0.401 nan 8.190 nan 0.000 0.476 113 T N 5.421 119.977 114.554 0.004 0.000 2.800 113 T HA 0.112 4.462 4.350 -0.000 0.000 0.283 113 T C -1.701 173.000 174.700 0.002 0.000 0.999 113 T CA 0.059 62.152 62.100 -0.011 0.000 1.176 113 T CB 0.209 69.058 68.868 -0.031 0.000 0.973 113 T HN 0.554 nan 8.240 nan 0.000 0.519 114 P HA 0.277 nan 4.420 nan 0.000 0.271 114 P C -0.880 176.430 177.300 0.017 0.000 1.216 114 P CA -0.483 62.622 63.100 0.008 0.000 0.776 114 P CB 0.392 32.095 31.700 0.006 0.000 0.881 115 I N 1.175 121.764 120.570 0.031 0.000 2.595 115 I HA 0.339 4.509 4.170 -0.000 0.000 0.276 115 I C -2.473 173.702 176.117 0.096 0.000 1.109 115 I CA -2.664 58.677 61.300 0.068 0.000 1.084 115 I CB 0.826 38.882 38.000 0.093 0.000 1.206 115 I HN 0.108 nan 8.210 nan 0.000 0.486 116 P HA 0.179 nan 4.420 nan 0.000 0.271 116 P C -0.439 176.967 177.300 0.176 0.000 1.220 116 P CA 0.041 63.159 63.100 0.030 0.000 0.768 116 P CB 0.570 32.278 31.700 0.013 0.000 0.848 117 H N 2.210 121.282 119.070 0.003 0.000 2.989 117 H HA 0.184 4.740 4.556 -0.000 0.000 0.284 117 H C 0.247 175.577 175.328 0.003 0.000 1.440 117 H CA -0.561 55.489 56.048 0.003 0.000 1.209 117 H CB -1.582 28.182 29.762 0.002 0.000 1.453 117 H HN 0.544 nan 8.280 nan 0.000 0.550 118 N N -0.024 118.743 118.700 0.113 0.000 2.411 118 N HA -0.140 4.600 4.740 -0.000 0.000 0.286 118 N C 0.483 176.019 175.510 0.043 0.000 1.382 118 N CA 0.439 53.526 53.050 0.062 0.000 0.630 118 N CB -0.409 38.109 38.487 0.052 0.000 0.904 118 N HN 0.709 nan 8.380 nan 0.000 0.516 119 G N 0.414 109.229 108.800 0.026 0.000 2.553 119 G HA2 0.165 4.125 3.960 -0.000 0.000 0.190 119 G HA3 0.165 4.125 3.960 -0.000 0.000 0.190 119 G C 0.147 175.052 174.900 0.008 0.000 1.217 119 G CA 0.277 45.384 45.100 0.011 0.000 0.654 119 G HN 0.562 nan 8.290 nan 0.000 0.727 120 C N 1.673 120.977 119.300 0.007 0.000 2.459 120 C HA 0.706 5.166 4.460 -0.000 0.000 0.374 120 C C 0.567 175.563 174.990 0.011 0.000 1.241 120 C CA -0.674 58.347 59.018 0.006 0.000 2.352 120 C CB 0.890 28.632 27.740 0.004 0.000 2.490 120 C HN 0.422 nan 8.230 nan 0.000 0.583 121 R N 3.422 123.927 120.500 0.009 0.000 2.198 121 R HA 0.296 4.636 4.340 -0.000 0.000 0.339 121 R C -1.994 174.312 176.300 0.011 0.000 1.020 121 R CA -0.683 55.423 56.100 0.010 0.000 0.864 121 R CB 0.661 30.966 30.300 0.008 0.000 1.105 121 R HN 0.682 nan 8.270 nan 0.000 0.463 122 P HA 0.141 nan 4.420 nan 0.000 0.268 122 P C -2.506 174.801 177.300 0.012 0.000 1.208 122 P CA -0.867 62.243 63.100 0.016 0.000 0.777 122 P CB -0.009 31.703 31.700 0.020 0.000 0.875 123 P HA 0.101 nan 4.420 nan 0.000 0.275 123 P C 0.697 178.000 177.300 0.005 0.000 1.228 123 P CA -0.257 62.848 63.100 0.008 0.000 0.786 123 P CB 1.196 32.902 31.700 0.009 0.000 0.927 124 K N 1.902 122.303 120.400 0.002 0.000 1.968 124 K HA -0.108 4.212 4.320 -0.000 0.000 0.222 124 K C 0.871 177.469 176.600 -0.004 0.000 1.043 124 K CA 1.074 57.361 56.287 -0.001 0.000 0.991 124 K CB -0.704 31.796 32.500 -0.001 0.000 0.744 124 K HN 0.527 nan 8.250 nan 0.000 0.445 125 K N -0.603 119.794 120.400 -0.005 0.000 2.035 125 K HA -0.227 4.093 4.320 -0.000 0.000 0.469 125 K C -0.652 175.940 176.600 -0.014 0.000 1.683 125 K CA 1.099 57.382 56.287 -0.008 0.000 0.931 125 K CB -0.346 32.150 32.500 -0.007 0.000 1.373 125 K HN 0.295 nan 8.250 nan 0.000 0.781 126 R N 0.351 120.839 120.500 -0.020 0.000 2.193 126 R HA -0.215 4.125 4.340 -0.000 0.000 0.295 126 R C -0.120 176.167 176.300 -0.023 0.000 1.096 126 R CA 1.069 57.152 56.100 -0.028 0.000 1.042 126 R CB -1.203 29.073 30.300 -0.039 0.000 2.840 126 R HN 0.610 nan 8.270 nan 0.000 0.515 127 R N 1.186 121.674 120.500 -0.020 0.000 2.797 127 R HA 0.212 4.552 4.340 -0.000 0.000 0.230 127 R C -0.843 175.448 176.300 -0.015 0.000 1.591 127 R CA -0.005 56.085 56.100 -0.016 0.000 1.501 127 R CB 0.418 30.711 30.300 -0.012 0.000 1.524 127 R HN 0.320 nan 8.270 nan 0.000 0.711 128 V N 0.000 119.903 119.914 -0.018 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 128 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556