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 3fcb_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.008 174.990 0.031 0.000 1.270 10 C CA 0.000 59.038 59.018 0.033 0.000 1.963 10 C CB 0.000 27.768 27.740 0.046 0.000 2.134 11 P HA 0.135 nan 4.420 nan 0.000 0.245 11 P C -0.173 177.146 177.300 0.033 0.000 1.206 11 P CA 0.462 63.625 63.100 0.106 0.000 0.781 11 P CB 0.579 32.443 31.700 0.273 0.000 0.994 12 L N 0.193 121.321 121.223 -0.158 0.000 2.439 12 L HA 0.612 4.958 4.340 0.010 0.000 0.270 12 L C -1.141 175.634 176.870 -0.158 0.000 0.972 12 L CA -0.723 53.985 54.840 -0.220 0.000 0.836 12 L CB 2.049 43.758 42.059 -0.583 0.000 1.255 12 L HN -0.220 nan 8.230 nan 0.000 0.404 13 M N 5.385 124.907 119.600 -0.130 0.000 2.446 13 M HA 0.635 5.121 4.480 0.010 0.000 0.294 13 M C -1.989 174.200 176.300 -0.186 0.000 1.158 13 M CA -0.578 54.593 55.300 -0.215 0.000 0.899 13 M CB 2.285 34.728 32.600 -0.261 0.000 1.687 13 M HN 0.363 nan 8.290 nan 0.000 0.455 14 V N 4.136 123.919 119.914 -0.219 0.000 2.540 14 V HA 0.549 4.675 4.120 0.010 0.000 0.302 14 V C -0.687 175.300 176.094 -0.179 0.000 1.035 14 V CA -0.785 61.417 62.300 -0.164 0.000 0.873 14 V CB 2.120 33.862 31.823 -0.134 0.000 0.992 14 V HN 0.858 nan 8.190 nan 0.000 0.428 15 K N 3.446 123.763 120.400 -0.139 0.000 2.345 15 K HA 0.808 5.135 4.320 0.010 0.000 0.255 15 K C -1.709 174.822 176.600 -0.115 0.000 0.934 15 K CA -0.463 55.750 56.287 -0.123 0.000 0.801 15 K CB 2.075 34.519 32.500 -0.095 0.000 1.137 15 K HN 0.476 nan 8.250 nan 0.000 0.424 16 V N 5.519 125.353 119.914 -0.133 0.000 2.588 16 V HA 0.505 4.631 4.120 0.010 0.000 0.304 16 V C -0.668 175.328 176.094 -0.162 0.000 1.042 16 V CA -0.885 61.314 62.300 -0.168 0.000 0.877 16 V CB 1.441 33.114 31.823 -0.250 0.000 0.996 16 V HN 0.698 nan 8.190 nan 0.000 0.425 17 L N 3.063 124.209 121.223 -0.128 0.000 2.354 17 L HA 0.643 4.989 4.340 0.010 0.000 0.269 17 L C -0.859 175.975 176.870 -0.060 0.000 1.005 17 L CA -0.571 54.223 54.840 -0.076 0.000 0.819 17 L CB 2.372 44.419 42.059 -0.020 0.000 1.311 17 L HN 0.572 nan 8.230 nan 0.000 0.423 18 D N 1.371 121.765 120.400 -0.010 0.000 2.329 18 D HA 0.369 5.016 4.640 0.010 0.000 0.232 18 D C 0.332 176.736 176.300 0.173 0.000 1.088 18 D CA -0.299 53.758 54.000 0.095 0.000 0.835 18 D CB 2.266 43.136 40.800 0.117 0.000 1.078 18 D HN 0.617 nan 8.370 nan 0.000 0.495 19 A N 3.351 126.320 122.820 0.247 0.000 2.208 19 A HA 0.069 4.395 4.320 0.010 0.000 0.209 19 A C 1.822 179.527 177.584 0.201 0.000 1.161 19 A CA 0.281 52.436 52.037 0.195 0.000 0.782 19 A CB 0.209 19.317 19.000 0.181 0.000 0.816 19 A HN 0.478 nan 8.150 nan 0.000 0.477 20 V N -0.526 119.562 119.914 0.289 0.000 2.426 20 V HA -0.079 4.048 4.120 0.010 0.000 0.242 20 V C 2.428 178.631 176.094 0.182 0.000 1.036 20 V CA 1.776 64.221 62.300 0.242 0.000 1.044 20 V CB -0.501 31.533 31.823 0.351 0.000 0.688 20 V HN 0.507 nan 8.190 nan 0.000 0.462 21 R N 0.026 120.642 120.500 0.193 0.000 2.254 21 R HA 0.263 4.609 4.340 0.010 0.000 0.195 21 R C 1.341 177.700 176.300 0.098 0.000 0.957 21 R CA 0.645 56.824 56.100 0.132 0.000 1.024 21 R CB 0.107 30.485 30.300 0.129 0.000 0.952 21 R HN 0.543 nan 8.270 nan 0.000 0.484 22 G N 1.747 110.608 108.800 0.101 0.000 2.351 22 G HA2 -0.273 3.693 3.960 0.010 0.000 0.297 22 G HA3 -0.273 3.693 3.960 0.010 0.000 0.297 22 G C -0.271 174.663 174.900 0.057 0.000 1.054 22 G CA 0.511 45.654 45.100 0.072 0.000 1.123 22 G HN 0.429 nan 8.290 nan 0.000 0.512 23 S N -1.133 114.602 115.700 0.058 0.000 2.625 23 S HA 0.886 5.363 4.470 0.010 0.000 0.271 23 S C -2.902 171.711 174.600 0.022 0.000 1.161 23 S CA -1.188 57.037 58.200 0.041 0.000 0.820 23 S CB 3.101 66.331 63.200 0.051 0.000 1.137 23 S HN 0.277 nan 8.310 nan 0.000 0.470 24 P HA 0.303 nan 4.420 nan 0.000 0.268 24 P C -0.827 176.447 177.300 -0.043 0.000 1.208 24 P CA -0.043 63.041 63.100 -0.027 0.000 0.777 24 P CB 0.212 31.900 31.700 -0.019 0.000 0.875 25 A N 3.972 126.706 122.820 -0.143 0.000 2.294 25 A HA 0.476 4.802 4.320 0.010 0.000 0.316 25 A C 0.292 177.770 177.584 -0.177 0.000 1.359 25 A CA -0.659 51.207 52.037 -0.285 0.000 0.956 25 A CB -0.669 17.869 19.000 -0.770 0.000 1.155 25 A HN 0.432 nan 8.150 nan 0.000 0.544 26 I N 2.016 122.596 120.570 0.016 0.000 2.499 26 I HA 0.244 4.420 4.170 0.010 0.000 0.296 26 I C 0.327 176.477 176.117 0.054 0.000 0.992 26 I CA -0.440 60.872 61.300 0.021 0.000 1.297 26 I CB 0.752 38.775 38.000 0.038 0.000 1.410 26 I HN 0.723 nan 8.210 nan 0.000 0.507 27 N N 1.817 120.522 118.700 0.009 0.000 2.776 27 N HA -0.131 4.616 4.740 0.010 0.000 0.250 27 N C -0.774 174.748 175.510 0.020 0.000 1.112 27 N CA 0.356 53.415 53.050 0.016 0.000 0.733 27 N CB -1.268 37.240 38.487 0.035 0.000 1.097 27 N HN 0.275 nan 8.380 nan 0.000 0.558 28 V N 0.675 120.566 119.914 -0.038 0.000 2.461 28 V HA 0.545 4.672 4.120 0.010 0.000 0.275 28 V C 1.113 177.169 176.094 -0.063 0.000 1.047 28 V CA -0.636 61.622 62.300 -0.069 0.000 0.955 28 V CB 1.388 33.076 31.823 -0.226 0.000 0.988 28 V HN 0.369 nan 8.190 nan 0.000 0.471 29 A N 5.558 128.365 122.820 -0.022 0.000 2.450 29 A HA 0.603 4.929 4.320 0.010 0.000 0.255 29 A C -0.334 177.229 177.584 -0.035 0.000 1.096 29 A CA -0.161 51.858 52.037 -0.030 0.000 0.778 29 A CB 0.359 19.392 19.000 0.054 0.000 1.031 29 A HN 0.723 nan 8.150 nan 0.000 0.494 30 V N 4.616 124.451 119.914 -0.130 0.000 2.577 30 V HA 0.379 4.505 4.120 0.010 0.000 0.303 30 V C -0.539 175.401 176.094 -0.256 0.000 1.042 30 V CA -0.590 61.644 62.300 -0.111 0.000 0.872 30 V CB 1.613 33.364 31.823 -0.121 0.000 0.998 30 V HN 0.957 nan 8.190 nan 0.000 0.423 31 H N 2.872 121.866 119.070 -0.126 0.000 2.489 31 H HA 0.650 5.213 4.556 0.010 0.000 0.343 31 H C -1.122 174.008 175.328 -0.331 0.000 1.086 31 H CA -0.503 55.387 56.048 -0.264 0.000 1.198 31 H CB 2.574 32.197 29.762 -0.232 0.000 1.490 31 H HN 0.415 nan 8.280 nan 0.000 0.504 32 V N 4.619 124.336 119.914 -0.328 0.000 2.513 32 V HA 0.362 4.488 4.120 0.010 0.000 0.299 32 V C -0.543 175.342 176.094 -0.348 0.000 1.035 32 V CA -0.634 61.574 62.300 -0.153 0.000 0.889 32 V CB 1.177 33.075 31.823 0.125 0.000 0.988 32 V HN 0.486 nan 8.190 nan 0.000 0.440 33 F N 2.495 122.542 119.950 0.162 0.000 2.593 33 F HA 0.738 5.272 4.527 0.010 0.000 0.320 33 F C 0.143 176.070 175.800 0.212 0.000 1.060 33 F CA -0.836 57.290 58.000 0.209 0.000 0.940 33 F CB 1.966 41.024 39.000 0.097 0.000 1.268 33 F HN 0.304 nan 8.300 nan 0.000 0.475 34 R N 1.751 122.474 120.500 0.372 0.000 2.561 34 R HA 0.358 4.704 4.340 0.010 0.000 0.297 34 R C -1.007 175.299 176.300 0.010 0.000 0.969 34 R CA -0.880 55.162 56.100 -0.098 0.000 0.879 34 R CB 1.544 31.569 30.300 -0.458 0.000 1.178 34 R HN 0.700 nan 8.270 nan 0.000 0.445 35 K N 2.584 122.837 120.400 -0.245 0.000 2.412 35 K HA 0.163 4.489 4.320 0.010 0.000 0.284 35 K C -0.381 176.019 176.600 -0.334 0.000 1.046 35 K CA 0.068 56.020 56.287 -0.558 0.000 0.999 35 K CB 0.910 32.919 32.500 -0.817 0.000 0.941 35 K HN 0.648 nan 8.250 nan 0.000 0.474 36 A N 3.193 125.858 122.820 -0.260 0.000 2.240 36 A HA 0.484 4.810 4.320 0.010 0.000 0.292 36 A C 1.121 178.605 177.584 -0.167 0.000 1.121 36 A CA 0.320 52.262 52.037 -0.158 0.000 0.851 36 A CB 0.528 19.475 19.000 -0.088 0.000 1.167 36 A HN 0.875 nan 8.150 nan 0.000 0.503 37 A N 0.064 122.817 122.820 -0.113 0.000 1.908 37 A HA -0.153 4.174 4.320 0.010 0.000 0.218 37 A C 1.359 178.880 177.584 -0.105 0.000 1.181 37 A CA 2.145 54.122 52.037 -0.101 0.000 0.627 37 A CB -0.849 18.110 19.000 -0.067 0.000 0.818 37 A HN 0.891 nan 8.150 nan 0.000 0.445 38 D N -1.606 118.736 120.400 -0.097 0.000 2.358 38 D HA -0.022 4.624 4.640 0.010 0.000 0.241 38 D C 0.367 176.590 176.300 -0.129 0.000 1.094 38 D CA 0.900 54.845 54.000 -0.093 0.000 0.907 38 D CB -0.353 40.407 40.800 -0.068 0.000 0.893 38 D HN 0.388 nan 8.370 nan 0.000 0.528 39 D N -0.829 119.461 120.400 -0.182 0.000 3.077 39 D HA -0.177 4.469 4.640 0.010 0.000 0.212 39 D C -0.490 175.605 176.300 -0.341 0.000 1.125 39 D CA 1.508 55.354 54.000 -0.257 0.000 0.970 39 D CB -1.599 39.087 40.800 -0.189 0.000 1.110 39 D HN 0.540 nan 8.370 nan 0.000 0.419 40 T N -3.261 111.119 114.554 -0.289 0.000 2.945 40 T HA 0.599 4.955 4.350 0.010 0.000 0.286 40 T C 0.156 174.674 174.700 -0.304 0.000 1.025 40 T CA -0.748 61.195 62.100 -0.261 0.000 1.039 40 T CB 0.914 69.724 68.868 -0.097 0.000 1.068 40 T HN 0.209 nan 8.240 nan 0.000 0.497 41 W N 1.750 123.008 121.300 -0.069 0.000 2.481 41 W HA 0.357 5.025 4.660 0.013 0.000 0.320 41 W C 0.561 177.123 176.519 0.072 0.000 1.209 41 W CA -0.670 56.645 57.345 -0.050 0.000 1.400 41 W CB 0.347 29.675 29.460 -0.220 0.000 1.361 41 W HN 0.597 nan 8.180 nan 0.000 0.456 42 E N 4.848 125.273 120.200 0.377 0.000 2.216 42 E HA 0.230 4.586 4.350 0.010 0.000 0.279 42 E C -2.163 174.724 176.600 0.479 0.000 0.997 42 E CA -2.093 54.508 56.400 0.335 0.000 0.817 42 E CB 0.942 30.757 29.700 0.190 0.000 1.096 42 E HN -0.038 nan 8.360 nan 0.000 0.393 43 P HA -0.057 nan 4.420 nan 0.000 0.265 43 P C -0.720 176.684 177.300 0.173 0.000 1.193 43 P CA 0.414 63.634 63.100 0.200 0.000 0.765 43 P CB 0.302 32.081 31.700 0.132 0.000 0.823 44 F N 3.038 122.948 119.950 -0.066 0.000 2.581 44 F HA 0.597 5.130 4.527 0.010 0.000 0.278 44 F C 0.065 175.846 175.800 -0.031 0.000 1.000 44 F CA 0.534 58.548 58.000 0.024 0.000 1.230 44 F CB 0.453 39.547 39.000 0.157 0.000 1.008 44 F HN 0.407 nan 8.300 nan 0.000 0.695 45 A N -0.273 122.460 122.820 -0.145 0.000 2.586 45 A HA 0.649 4.975 4.320 0.010 0.000 0.291 45 A C -1.168 176.284 177.584 -0.221 0.000 1.062 45 A CA 0.047 51.943 52.037 -0.235 0.000 0.666 45 A CB 0.530 19.381 19.000 -0.247 0.000 1.281 45 A HN 0.583 nan 8.150 nan 0.000 0.421 46 S N -0.781 114.775 115.700 -0.240 0.000 2.588 46 S HA 0.970 5.446 4.470 0.010 0.000 0.269 46 S C -0.215 174.232 174.600 -0.255 0.000 1.157 46 S CA 0.080 58.087 58.200 -0.322 0.000 0.824 46 S CB 1.154 64.050 63.200 -0.506 0.000 1.126 46 S HN 2.700 nan 8.310 nan 0.000 0.464 47 G N 0.464 109.104 108.800 -0.267 0.000 2.427 47 G HA2 0.607 4.573 3.960 0.010 0.000 0.306 47 G HA3 0.607 4.573 3.960 0.010 0.000 0.306 47 G C -2.303 172.498 174.900 -0.165 0.000 1.280 47 G CA -0.873 44.118 45.100 -0.182 0.000 0.837 47 G HN 0.747 nan 8.290 nan 0.000 0.482 48 K N 0.133 120.465 120.400 -0.112 0.000 2.469 48 K HA 0.604 4.930 4.320 0.010 0.000 0.254 48 K C -0.152 176.404 176.600 -0.073 0.000 0.939 48 K CA -0.668 55.565 56.287 -0.089 0.000 0.812 48 K CB 2.240 34.702 32.500 -0.063 0.000 1.301 48 K HN 0.823 nan 8.250 nan 0.000 0.433 49 T N -0.837 113.670 114.554 -0.078 0.000 2.926 49 T HA 0.131 4.487 4.350 0.010 0.000 0.307 49 T C 0.759 175.435 174.700 -0.040 0.000 1.059 49 T CA -0.648 61.409 62.100 -0.072 0.000 1.122 49 T CB 0.918 69.724 68.868 -0.104 0.000 0.972 49 T HN 0.564 nan 8.240 nan 0.000 0.545 50 S N 1.399 117.088 115.700 -0.019 0.000 2.646 50 S HA 0.214 4.690 4.470 0.010 0.000 0.273 50 S C 1.326 175.922 174.600 -0.006 0.000 1.168 50 S CA -0.190 58.008 58.200 -0.004 0.000 1.013 50 S CB 0.450 63.661 63.200 0.018 0.000 1.098 50 S HN 0.885 nan 8.310 nan 0.000 0.544 51 E N 0.688 120.888 120.200 -0.000 0.000 2.267 51 E HA -0.121 4.235 4.350 0.010 0.000 0.197 51 E C 1.561 178.162 176.600 0.002 0.000 0.998 51 E CA 1.492 57.893 56.400 0.002 0.000 0.830 51 E CB -0.646 29.055 29.700 0.001 0.000 0.751 51 E HN 0.634 nan 8.360 nan 0.000 0.491 52 S N -0.910 114.793 115.700 0.006 0.000 2.575 52 S HA 0.325 4.802 4.470 0.010 0.000 0.215 52 S C 1.696 176.292 174.600 -0.006 0.000 0.966 52 S CA -0.023 58.182 58.200 0.008 0.000 0.911 52 S CB -0.103 63.113 63.200 0.027 0.000 0.780 52 S HN 0.695 nan 8.310 nan 0.000 0.514 53 G N 0.560 109.345 108.800 -0.025 0.000 2.162 53 G HA2 -0.242 3.724 3.960 0.010 0.000 0.260 53 G HA3 -0.242 3.724 3.960 0.010 0.000 0.260 53 G C -0.271 174.585 174.900 -0.074 0.000 0.976 53 G CA 0.319 45.381 45.100 -0.064 0.000 0.655 53 G HN 0.628 nan 8.290 nan 0.000 0.533 54 E N -0.883 119.295 120.200 -0.037 0.000 2.212 54 E HA 0.696 5.053 4.350 0.010 0.000 0.270 54 E C -0.810 175.739 176.600 -0.084 0.000 0.956 54 E CA -1.032 55.321 56.400 -0.079 0.000 0.825 54 E CB 2.168 31.876 29.700 0.013 0.000 1.167 54 E HN 0.202 nan 8.360 nan 0.000 0.400 55 L N 2.797 123.884 121.223 -0.225 0.000 2.415 55 L HA 0.355 4.701 4.340 0.010 0.000 0.268 55 L C -1.587 175.115 176.870 -0.280 0.000 0.984 55 L CA -0.258 54.486 54.840 -0.159 0.000 0.853 55 L CB 0.602 42.577 42.059 -0.140 0.000 1.215 55 L HN 0.548 nan 8.230 nan 0.000 0.419 56 H N 2.631 121.660 119.070 -0.068 0.000 2.615 56 H HA 0.775 5.336 4.556 0.008 0.000 0.346 56 H C 0.945 176.228 175.328 -0.075 0.000 1.200 56 H CA -0.146 55.863 56.048 -0.066 0.000 1.264 56 H CB 1.660 31.390 29.762 -0.053 0.000 1.699 56 H HN 0.726 nan 8.280 nan 0.000 0.567 57 G N 0.010 108.844 108.800 0.057 0.000 2.148 57 G HA2 -0.288 3.678 3.960 0.010 0.000 0.254 57 G HA3 -0.288 3.678 3.960 0.010 0.000 0.254 57 G C 0.930 175.793 174.900 -0.062 0.000 0.981 57 G CA 0.565 45.662 45.100 -0.006 0.000 0.670 57 G HN 0.532 nan 8.290 nan 0.000 0.528 58 L N -0.873 120.296 121.223 -0.090 0.000 2.083 58 L HA 0.160 4.506 4.340 0.010 0.000 0.209 58 L C 1.740 178.514 176.870 -0.160 0.000 1.083 58 L CA 2.025 56.788 54.840 -0.129 0.000 0.752 58 L CB -0.137 41.845 42.059 -0.127 0.000 0.899 58 L HN 0.469 nan 8.230 nan 0.000 0.433 59 T N -2.361 112.115 114.554 -0.131 0.000 2.671 59 T HA 0.446 4.802 4.350 0.010 0.000 0.300 59 T C -0.978 173.704 174.700 -0.030 0.000 1.238 59 T CA -0.173 61.865 62.100 -0.104 0.000 1.020 59 T CB 1.708 70.574 68.868 -0.004 0.000 1.503 59 T HN 0.163 nan 8.240 nan 0.000 0.497 60 T N -1.353 113.231 114.554 0.050 0.000 2.916 60 T HA 0.511 4.867 4.350 0.010 0.000 0.292 60 T C 0.941 175.745 174.700 0.174 0.000 1.055 60 T CA -0.511 61.636 62.100 0.080 0.000 1.009 60 T CB 1.765 70.668 68.868 0.059 0.000 1.118 60 T HN 0.716 nan 8.240 nan 0.000 0.497 61 E N 0.468 120.762 120.200 0.157 0.000 2.130 61 E HA -0.236 4.120 4.350 0.010 0.000 0.196 61 E C 1.679 178.394 176.600 0.191 0.000 0.998 61 E CA 1.741 58.259 56.400 0.197 0.000 0.806 61 E CB -0.009 29.771 29.700 0.135 0.000 0.738 61 E HN 0.788 nan 8.360 nan 0.000 0.459 62 E N -0.022 120.264 120.200 0.145 0.000 2.051 62 E HA -0.202 4.155 4.350 0.010 0.000 0.192 62 E C 2.032 178.736 176.600 0.173 0.000 0.991 62 E CA 1.324 57.800 56.400 0.128 0.000 0.799 62 E CB 0.004 29.757 29.700 0.088 0.000 0.748 62 E HN 0.370 nan 8.360 nan 0.000 0.449 63 E N -0.199 120.130 120.200 0.215 0.000 2.216 63 E HA -0.091 4.265 4.350 0.010 0.000 0.192 63 E C 0.390 177.308 176.600 0.529 0.000 0.988 63 E CA 0.068 56.645 56.400 0.295 0.000 0.834 63 E CB 0.070 29.886 29.700 0.193 0.000 0.772 63 E HN 0.042 nan 8.360 nan 0.000 0.479 64 F N 2.692 122.823 119.950 0.301 0.000 2.626 64 F HA 0.105 4.639 4.527 0.012 0.000 0.353 64 F C 0.250 176.134 175.800 0.140 0.000 1.230 64 F CA -1.332 56.815 58.000 0.244 0.000 1.298 64 F CB -0.521 38.562 39.000 0.139 0.000 1.670 64 F HN -0.305 nan 8.300 nan 0.000 0.633 65 V N 0.278 120.263 119.914 0.117 0.000 3.441 65 V HA 0.349 4.475 4.120 0.010 0.000 0.300 65 V C 0.733 176.760 176.094 -0.113 0.000 1.062 65 V CA -1.042 61.259 62.300 0.002 0.000 1.064 65 V CB 0.594 32.455 31.823 0.064 0.000 1.197 65 V HN 0.380 nan 8.190 nan 0.000 0.451 66 E N 0.621 120.771 120.200 -0.084 0.000 2.442 66 E HA 0.454 4.810 4.350 0.010 0.000 0.262 66 E C 0.055 176.604 176.600 -0.086 0.000 1.004 66 E CA 1.266 57.614 56.400 -0.087 0.000 0.928 66 E CB 0.577 30.244 29.700 -0.055 0.000 0.937 66 E HN 1.266 nan 8.360 nan 0.000 0.446 67 G N 2.821 111.564 108.800 -0.095 0.000 2.313 67 G HA2 0.243 4.209 3.960 0.010 0.000 0.296 67 G HA3 0.243 4.209 3.960 0.010 0.000 0.296 67 G C -1.238 173.492 174.900 -0.284 0.000 1.356 67 G CA -0.832 44.110 45.100 -0.263 0.000 0.833 67 G HN 0.461 nan 8.290 nan 0.000 0.552 68 I N 0.903 121.240 120.570 -0.387 0.000 2.321 68 I HA 0.429 4.605 4.170 0.010 0.000 0.291 68 I C -0.881 175.034 176.117 -0.337 0.000 0.998 68 I CA -0.575 60.574 61.300 -0.251 0.000 1.227 68 I CB 1.098 39.017 38.000 -0.134 0.000 1.368 68 I HN 0.369 nan 8.210 nan 0.000 0.466 69 Y N 5.261 125.355 120.300 -0.343 0.000 2.446 69 Y HA 0.473 5.030 4.550 0.011 0.000 0.338 69 Y C 0.050 175.771 175.900 -0.298 0.000 1.055 69 Y CA -0.773 57.117 58.100 -0.351 0.000 1.101 69 Y CB 1.824 39.845 38.460 -0.732 0.000 1.221 69 Y HN 0.383 nan 8.280 nan 0.000 0.460 70 K N 2.259 122.608 120.400 -0.084 0.000 2.413 70 K HA 0.651 4.977 4.320 0.010 0.000 0.257 70 K C -2.003 174.624 176.600 0.046 0.000 0.946 70 K CA -0.576 55.582 56.287 -0.215 0.000 0.823 70 K CB 1.265 33.228 32.500 -0.895 0.000 1.109 70 K HN 0.536 nan 8.250 nan 0.000 0.427 71 V N 4.468 124.453 119.914 0.118 0.000 2.328 71 V HA 0.216 4.342 4.120 0.010 0.000 0.278 71 V C -0.245 175.873 176.094 0.041 0.000 1.021 71 V CA -0.616 61.751 62.300 0.112 0.000 0.838 71 V CB 1.117 33.031 31.823 0.151 0.000 0.999 71 V HN 0.797 nan 8.190 nan 0.000 0.447 72 E N 5.970 126.193 120.200 0.039 0.000 2.113 72 E HA 0.490 4.846 4.350 0.010 0.000 0.273 72 E C -1.184 175.405 176.600 -0.019 0.000 0.924 72 E CA -0.605 55.769 56.400 -0.043 0.000 0.764 72 E CB 1.204 30.852 29.700 -0.086 0.000 1.104 72 E HN 0.659 nan 8.360 nan 0.000 0.406 73 I N 4.067 124.607 120.570 -0.050 0.000 2.321 73 I HA 0.136 4.312 4.170 0.010 0.000 0.291 73 I C -0.398 175.719 176.117 0.001 0.000 0.998 73 I CA -0.789 60.480 61.300 -0.053 0.000 1.227 73 I CB 1.350 39.274 38.000 -0.127 0.000 1.368 73 I HN 0.412 nan 8.210 nan 0.000 0.466 74 D N 5.213 125.634 120.400 0.035 0.000 2.608 74 D HA 0.024 4.670 4.640 0.010 0.000 0.224 74 D C 1.605 177.951 176.300 0.076 0.000 1.123 74 D CA 0.100 54.158 54.000 0.096 0.000 1.030 74 D CB 0.582 41.454 40.800 0.121 0.000 1.093 74 D HN 0.628 nan 8.370 nan 0.000 0.497 75 T N -1.822 112.780 114.554 0.080 0.000 2.904 75 T HA -0.149 4.207 4.350 0.010 0.000 0.267 75 T C 1.729 176.575 174.700 0.244 0.000 1.059 75 T CA 0.567 62.724 62.100 0.096 0.000 1.137 75 T CB 0.269 69.220 68.868 0.138 0.000 0.879 75 T HN 0.187 nan 8.240 nan 0.000 0.467 76 K N 1.124 121.660 120.400 0.226 0.000 2.026 76 K HA -0.085 4.242 4.320 0.010 0.000 0.208 76 K C 2.554 179.266 176.600 0.187 0.000 1.048 76 K CA 1.522 57.945 56.287 0.226 0.000 0.929 76 K CB -0.347 32.222 32.500 0.116 0.000 0.713 76 K HN 0.350 nan 8.250 nan 0.000 0.439 77 S N 0.221 116.002 115.700 0.135 0.000 2.370 77 S HA -0.191 4.285 4.470 0.010 0.000 0.226 77 S C 1.608 176.254 174.600 0.076 0.000 1.033 77 S CA 1.399 59.656 58.200 0.095 0.000 1.011 77 S CB -0.549 62.701 63.200 0.084 0.000 0.852 77 S HN 0.430 nan 8.310 nan 0.000 0.457 78 Y N 0.877 121.135 120.300 -0.069 0.000 2.081 78 Y HA -0.250 4.304 4.550 0.006 0.000 0.280 78 Y C 1.973 177.769 175.900 -0.174 0.000 1.163 78 Y CA 1.539 59.518 58.100 -0.201 0.000 1.135 78 Y CB -0.616 37.611 38.460 -0.387 0.000 0.970 78 Y HN 0.285 nan 8.280 nan 0.000 0.498 79 W N 0.647 121.963 121.300 0.027 0.000 2.381 79 W HA -0.122 4.545 4.660 0.010 0.000 0.301 79 W C 2.488 178.959 176.519 -0.080 0.000 1.205 79 W CA 1.225 58.541 57.345 -0.048 0.000 1.285 79 W CB -0.182 29.322 29.460 0.074 0.000 1.133 79 W HN -0.085 nan 8.180 nan 0.000 0.521 80 K N 0.099 120.610 120.400 0.186 0.000 2.063 80 K HA -0.163 4.163 4.320 0.010 0.000 0.208 80 K C 2.183 178.803 176.600 0.033 0.000 1.048 80 K CA 1.486 57.832 56.287 0.097 0.000 0.928 80 K CB -0.543 32.003 32.500 0.076 0.000 0.713 80 K HN 0.107 nan 8.250 nan 0.000 0.442 81 A N 0.864 123.669 122.820 -0.024 0.000 2.067 81 A HA -0.072 4.254 4.320 0.010 0.000 0.219 81 A C 1.759 179.294 177.584 -0.082 0.000 1.158 81 A CA 1.086 53.086 52.037 -0.062 0.000 0.661 81 A CB -0.335 18.608 19.000 -0.095 0.000 0.801 81 A HN 0.188 nan 8.150 nan 0.000 0.452 82 L N -1.544 119.622 121.223 -0.094 0.000 2.628 82 L HA 0.275 4.621 4.340 0.010 0.000 0.229 82 L C 1.515 178.408 176.870 0.039 0.000 1.137 82 L CA 0.476 55.287 54.840 -0.048 0.000 0.909 82 L CB 0.002 42.012 42.059 -0.082 0.000 1.137 82 L HN 0.520 nan 8.230 nan 0.000 0.470 83 G N 0.863 109.691 108.800 0.047 0.000 2.157 83 G HA2 -0.256 3.710 3.960 0.010 0.000 0.239 83 G HA3 -0.256 3.710 3.960 0.010 0.000 0.239 83 G C 0.045 174.989 174.900 0.073 0.000 0.982 83 G CA -0.287 44.844 45.100 0.052 0.000 0.650 83 G HN 0.264 nan 8.290 nan 0.000 0.527 84 I N 1.494 122.135 120.570 0.117 0.000 2.377 84 I HA 0.447 4.623 4.170 0.010 0.000 0.293 84 I C 0.227 176.399 176.117 0.092 0.000 0.987 84 I CA -0.644 60.718 61.300 0.103 0.000 1.185 84 I CB 2.047 40.117 38.000 0.117 0.000 1.341 84 I HN 0.013 nan 8.210 nan 0.000 0.455 85 S N 7.699 123.424 115.700 0.042 0.000 2.464 85 S HA 0.336 4.813 4.470 0.010 0.000 0.313 85 S C -2.077 172.481 174.600 -0.071 0.000 1.078 85 S CA -1.055 57.155 58.200 0.017 0.000 1.096 85 S CB 0.091 63.306 63.200 0.025 0.000 1.032 85 S HN 0.422 nan 8.310 nan 0.000 0.498 86 P HA 0.282 nan 4.420 nan 0.000 0.278 86 P C 0.575 177.642 177.300 -0.388 0.000 1.266 86 P CA -0.723 62.194 63.100 -0.306 0.000 0.807 86 P CB 0.693 32.328 31.700 -0.108 0.000 1.094 87 F N 0.465 119.940 119.950 -0.792 0.000 2.149 87 F HA 0.001 4.534 4.527 0.009 0.000 0.294 87 F C 0.947 176.466 175.800 -0.469 0.000 1.095 87 F CA 1.052 58.593 58.000 -0.765 0.000 1.276 87 F CB -0.621 37.793 39.000 -0.975 0.000 1.023 87 F HN 0.290 nan 8.300 nan 0.000 0.480 88 H N 0.304 119.325 119.070 -0.082 0.000 2.505 88 H HA 0.189 4.750 4.556 0.010 0.000 0.351 88 H C 1.238 176.479 175.328 -0.146 0.000 1.151 88 H CA -0.224 55.768 56.048 -0.093 0.000 1.339 88 H CB 0.704 30.570 29.762 0.173 0.000 1.483 88 H HN 0.034 nan 8.280 nan 0.000 0.558 89 E N 1.454 121.559 120.200 -0.159 0.000 2.072 89 E HA -0.057 4.299 4.350 0.010 0.000 0.190 89 E C 0.349 176.828 176.600 -0.201 0.000 0.982 89 E CA 1.163 57.403 56.400 -0.268 0.000 0.803 89 E CB 0.169 29.563 29.700 -0.510 0.000 0.755 89 E HN 0.766 nan 8.360 nan 0.000 0.453 90 H N -2.984 116.125 119.070 0.064 0.000 2.902 90 H HA 0.671 5.233 4.556 0.010 0.000 0.297 90 H C -1.227 174.033 175.328 -0.114 0.000 1.406 90 H CA -0.912 55.131 56.048 -0.008 0.000 1.134 90 H CB 0.983 30.733 29.762 -0.020 0.000 1.833 90 H HN -0.032 nan 8.280 nan 0.000 0.527 91 A N 1.060 123.820 122.820 -0.100 0.000 2.318 91 A HA 0.560 4.886 4.320 0.010 0.000 0.324 91 A C -0.978 176.537 177.584 -0.114 0.000 1.170 91 A CA -0.651 51.102 52.037 -0.473 0.000 0.810 91 A CB 1.026 19.387 19.000 -1.065 0.000 1.198 91 A HN 0.575 nan 8.150 nan 0.000 0.484 92 E N 0.727 120.943 120.200 0.026 0.000 2.222 92 E HA 0.576 4.933 4.350 0.010 0.000 0.267 92 E C -1.188 175.464 176.600 0.087 0.000 0.884 92 E CA -0.613 55.813 56.400 0.043 0.000 0.764 92 E CB 2.167 31.902 29.700 0.058 0.000 1.169 92 E HN 0.251 nan 8.360 nan 0.000 0.413 93 V N 2.952 122.920 119.914 0.090 0.000 2.409 93 V HA 0.414 4.540 4.120 0.010 0.000 0.290 93 V C -0.827 175.427 176.094 0.266 0.000 1.017 93 V CA -0.838 61.562 62.300 0.166 0.000 0.841 93 V CB 1.604 33.505 31.823 0.130 0.000 1.003 93 V HN 0.490 nan 8.190 nan 0.000 0.426 94 V N 6.761 126.835 119.914 0.266 0.000 2.448 94 V HA 0.730 4.856 4.120 0.010 0.000 0.295 94 V C -0.574 175.748 176.094 0.380 0.000 1.025 94 V CA -0.513 61.935 62.300 0.247 0.000 0.859 94 V CB 1.265 33.183 31.823 0.159 0.000 0.988 94 V HN 0.813 nan 8.190 nan 0.000 0.431 95 F N 1.057 121.082 119.950 0.124 0.000 2.654 95 F HA 0.700 5.233 4.527 0.011 0.000 0.308 95 F C -0.339 175.524 175.800 0.105 0.000 1.108 95 F CA -0.969 57.090 58.000 0.098 0.000 0.957 95 F CB 1.013 40.049 39.000 0.061 0.000 1.309 95 F HN 0.246 nan 8.300 nan 0.000 0.446 96 T N 2.352 116.992 114.554 0.144 0.000 2.851 96 T HA 0.664 5.020 4.350 0.010 0.000 0.298 96 T C -0.058 174.705 174.700 0.106 0.000 0.977 96 T CA 0.204 62.331 62.100 0.046 0.000 1.126 96 T CB 0.875 69.778 68.868 0.060 0.000 0.916 96 T HN 0.937 nan 8.240 nan 0.000 0.529 97 A N 3.435 126.227 122.820 -0.046 0.000 2.374 97 A HA 0.674 5.000 4.320 0.010 0.000 0.317 97 A C 0.563 178.088 177.584 -0.099 0.000 1.094 97 A CA -0.918 51.023 52.037 -0.161 0.000 0.765 97 A CB 0.534 19.131 19.000 -0.671 0.000 1.268 97 A HN 0.844 nan 8.150 nan 0.000 0.438 98 N N 0.664 119.411 118.700 0.078 0.000 2.741 98 N HA -0.187 4.559 4.740 0.010 0.000 0.250 98 N C 0.062 175.583 175.510 0.019 0.000 1.115 98 N CA 1.336 54.405 53.050 0.032 0.000 0.724 98 N CB -0.645 37.763 38.487 -0.132 0.000 1.090 98 N HN 0.849 nan 8.380 nan 0.000 0.558 99 D N -0.080 120.348 120.400 0.048 0.000 2.363 99 D HA 0.110 4.757 4.640 0.010 0.000 0.226 99 D C 0.174 176.493 176.300 0.032 0.000 1.020 99 D CA 0.731 54.748 54.000 0.029 0.000 0.892 99 D CB 0.170 40.990 40.800 0.034 0.000 0.900 99 D HN 0.258 nan 8.370 nan 0.000 0.531 100 S N -0.473 115.253 115.700 0.044 0.000 2.902 100 S HA 0.573 5.049 4.470 0.010 0.000 0.250 100 S C 0.161 174.778 174.600 0.029 0.000 1.046 100 S CA -0.120 58.099 58.200 0.033 0.000 1.069 100 S CB 1.011 64.233 63.200 0.036 0.000 0.967 100 S HN 0.449 nan 8.310 nan 0.000 0.530 101 G N 2.958 111.774 108.800 0.028 0.000 2.663 101 G HA2 -0.077 3.889 3.960 0.010 0.000 0.686 101 G HA3 -0.077 3.889 3.960 0.010 0.000 0.686 101 G C -3.447 171.476 174.900 0.039 0.000 1.288 101 G CA -1.298 43.818 45.100 0.027 0.000 0.836 101 G HN 0.091 nan 8.290 nan 0.000 0.584 102 P HA 0.373 nan 4.420 nan 0.000 0.268 102 P C -0.309 177.027 177.300 0.060 0.000 1.204 102 P CA 0.174 63.318 63.100 0.072 0.000 0.768 102 P CB 0.778 32.525 31.700 0.078 0.000 0.842 103 R N 2.492 123.047 120.500 0.091 0.000 2.888 103 R HA 0.499 4.845 4.340 0.010 0.000 0.264 103 R C 0.256 176.519 176.300 -0.062 0.000 1.045 103 R CA -1.027 55.015 56.100 -0.097 0.000 0.962 103 R CB 1.778 31.851 30.300 -0.377 0.000 1.210 103 R HN 0.491 nan 8.270 nan 0.000 0.479 104 R N 1.187 121.566 120.500 -0.201 0.000 2.294 104 R HA 0.405 4.752 4.340 0.010 0.000 0.319 104 R C -0.851 175.294 176.300 -0.258 0.000 0.984 104 R CA -0.459 55.590 56.100 -0.084 0.000 0.861 104 R CB 1.003 31.277 30.300 -0.043 0.000 1.104 104 R HN 0.442 nan 8.270 nan 0.000 0.451 105 Y N 0.556 120.885 120.300 0.048 0.000 2.341 105 Y HA 0.273 4.829 4.550 0.010 0.000 0.338 105 Y C 0.239 176.090 175.900 -0.081 0.000 0.965 105 Y CA -0.606 57.485 58.100 -0.015 0.000 1.108 105 Y CB 2.437 40.914 38.460 0.028 0.000 1.180 105 Y HN 0.409 nan 8.280 nan 0.000 0.458 106 T N 5.355 119.917 114.554 0.014 0.000 2.770 106 T HA 0.485 4.841 4.350 0.010 0.000 0.283 106 T C -0.532 174.128 174.700 -0.066 0.000 0.988 106 T CA -0.518 61.558 62.100 -0.041 0.000 0.957 106 T CB 0.379 69.214 68.868 -0.054 0.000 0.930 106 T HN 0.231 nan 8.240 nan 0.000 0.443 107 I N 3.330 123.844 120.570 -0.093 0.000 2.339 107 I HA 0.612 4.788 4.170 0.010 0.000 0.290 107 I C 0.360 176.425 176.117 -0.087 0.000 0.994 107 I CA -1.178 60.055 61.300 -0.112 0.000 1.191 107 I CB 0.586 38.506 38.000 -0.133 0.000 1.343 107 I HN 0.664 nan 8.210 nan 0.000 0.458 108 A N 5.414 128.196 122.820 -0.065 0.000 2.350 108 A HA 0.952 5.278 4.320 0.010 0.000 0.324 108 A C -0.523 177.043 177.584 -0.029 0.000 1.118 108 A CA -0.543 51.463 52.037 -0.052 0.000 0.783 108 A CB 1.568 20.545 19.000 -0.038 0.000 1.236 108 A HN 0.816 nan 8.150 nan 0.000 0.457 109 A N 1.432 124.230 122.820 -0.037 0.000 2.398 109 A HA 0.642 4.968 4.320 0.010 0.000 0.301 109 A C -1.310 176.275 177.584 0.002 0.000 1.041 109 A CA -0.404 51.630 52.037 -0.004 0.000 0.711 109 A CB 1.100 20.059 19.000 -0.069 0.000 1.240 109 A HN 1.613 nan 8.150 nan 0.000 0.420 110 L N 3.585 124.849 121.223 0.069 0.000 2.280 110 L HA 0.675 5.021 4.340 0.010 0.000 0.287 110 L C -1.202 175.771 176.870 0.172 0.000 1.023 110 L CA -0.220 54.672 54.840 0.086 0.000 0.819 110 L CB 0.769 42.877 42.059 0.082 0.000 1.212 110 L HN 0.605 nan 8.230 nan 0.000 0.420 111 L N 4.663 126.004 121.223 0.197 0.000 2.307 111 L HA 0.662 5.008 4.340 0.010 0.000 0.284 111 L C -0.039 177.183 176.870 0.586 0.000 1.023 111 L CA -0.353 54.716 54.840 0.381 0.000 0.810 111 L CB 1.620 43.857 42.059 0.297 0.000 1.231 111 L HN 0.645 nan 8.230 nan 0.000 0.423 112 S N 2.147 118.158 115.700 0.519 0.000 2.632 112 S HA 0.452 4.928 4.470 0.010 0.000 0.289 112 S C -2.039 172.509 174.600 -0.088 0.000 1.115 112 S CA -1.020 57.341 58.200 0.269 0.000 0.889 112 S CB 2.370 65.664 63.200 0.156 0.000 1.116 112 S HN 0.357 nan 8.310 nan 0.000 0.486 113 P HA -0.062 nan 4.420 nan 0.000 0.216 113 P C 0.050 177.201 177.300 -0.249 0.000 1.150 113 P CA 1.412 64.049 63.100 -0.773 0.000 0.837 113 P CB 0.052 31.450 31.700 -0.504 0.000 0.786 114 Y N -2.076 118.186 120.300 -0.064 0.000 2.660 114 Y HA 0.455 5.010 4.550 0.009 0.000 0.254 114 Y C 0.687 176.693 175.900 0.177 0.000 1.176 114 Y CA -0.089 58.030 58.100 0.032 0.000 1.195 114 Y CB 0.613 39.003 38.460 -0.116 0.000 1.190 114 Y HN -0.174 nan 8.280 nan 0.000 0.535 115 S N -0.052 115.860 115.700 0.354 0.000 2.547 115 S HA 0.656 5.133 4.470 0.010 0.000 0.270 115 S C -1.806 172.949 174.600 0.259 0.000 1.150 115 S CA -0.514 57.835 58.200 0.248 0.000 0.850 115 S CB 0.831 64.103 63.200 0.120 0.000 1.118 115 S HN 0.191 nan 8.310 nan 0.000 0.461 116 Y N -0.488 119.830 120.300 0.029 0.000 2.597 116 Y HA 0.845 5.401 4.550 0.010 0.000 0.340 116 Y C -0.908 174.998 175.900 0.009 0.000 1.097 116 Y CA -0.945 57.169 58.100 0.024 0.000 1.037 116 Y CB 1.160 39.612 38.460 -0.013 0.000 1.305 116 Y HN 0.428 nan 8.280 nan 0.000 0.463 117 S N 1.233 117.045 115.700 0.187 0.000 2.532 117 S HA 0.648 5.124 4.470 0.010 0.000 0.299 117 S C -0.991 173.710 174.600 0.168 0.000 1.105 117 S CA -0.714 57.541 58.200 0.093 0.000 1.018 117 S CB 1.751 64.985 63.200 0.056 0.000 1.021 117 S HN 0.818 nan 8.310 nan 0.000 0.483 118 T N 1.616 116.256 114.554 0.144 0.000 2.876 118 T HA 0.744 5.100 4.350 0.010 0.000 0.289 118 T C -0.686 174.044 174.700 0.051 0.000 1.014 118 T CA -0.240 61.929 62.100 0.115 0.000 0.986 118 T CB 1.744 70.710 68.868 0.163 0.000 1.021 118 T HN 0.555 nan 8.240 nan 0.000 0.458 119 T N 1.522 116.086 114.554 0.017 0.000 2.841 119 T HA 0.812 5.168 4.350 0.010 0.000 0.296 119 T C -1.706 172.973 174.700 -0.035 0.000 1.166 119 T CA -0.293 61.805 62.100 -0.004 0.000 1.007 119 T CB 1.407 70.275 68.868 -0.001 0.000 1.253 119 T HN 0.977 nan 8.240 nan 0.000 0.511 120 A N 1.496 124.291 122.820 -0.042 0.000 2.414 120 A HA 0.779 5.105 4.320 0.010 0.000 0.306 120 A C -1.362 176.197 177.584 -0.042 0.000 1.054 120 A CA -0.524 51.474 52.037 -0.064 0.000 0.724 120 A CB 1.736 20.676 19.000 -0.100 0.000 1.267 120 A HN 0.687 nan 8.150 nan 0.000 0.418 121 V N 2.324 122.210 119.914 -0.047 0.000 2.409 121 V HA 0.501 4.628 4.120 0.010 0.000 0.291 121 V C -0.569 175.474 176.094 -0.086 0.000 1.020 121 V CA -0.449 61.819 62.300 -0.052 0.000 0.848 121 V CB 1.455 33.251 31.823 -0.045 0.000 0.990 121 V HN 0.658 nan 8.190 nan 0.000 0.430 122 V N 4.582 124.427 119.914 -0.116 0.000 2.444 122 V HA 0.638 4.765 4.120 0.010 0.000 0.294 122 V C 0.238 176.218 176.094 -0.190 0.000 1.022 122 V CA -0.363 61.792 62.300 -0.242 0.000 0.850 122 V CB 2.024 33.699 31.823 -0.246 0.000 0.992 122 V HN 1.008 nan 8.190 nan 0.000 0.426 123 T N 1.614 116.043 114.554 -0.207 0.000 2.932 123 T HA 0.609 4.966 4.350 0.010 0.000 0.289 123 T C -0.524 174.101 174.700 -0.126 0.000 1.039 123 T CA -0.717 61.306 62.100 -0.128 0.000 1.024 123 T CB 2.297 71.115 68.868 -0.083 0.000 1.090 123 T HN 0.627 nan 8.240 nan 0.000 0.496 124 N N 0.000 118.654 118.700 -0.076 0.000 1.763 124 N HA 0.000 4.746 4.740 0.010 0.000 0.220 124 N CA 0.000 53.019 53.050 -0.052 0.000 0.885 124 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667