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 1fhn_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTM 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 0.000 175.004 174.990 0.024 0.000 1.270 10 C CA 0.000 59.020 59.018 0.004 0.000 1.963 10 C CB 0.000 27.744 27.740 0.006 0.000 2.134 11 P HA 0.110 nan 4.420 nan 0.000 0.240 11 P C -0.129 177.225 177.300 0.089 0.000 1.190 11 P CA 0.529 63.702 63.100 0.122 0.000 0.781 11 P CB 0.611 32.469 31.700 0.263 0.000 0.931 12 L N 1.471 122.650 121.223 -0.073 0.000 2.441 12 L HA 0.451 4.791 4.340 0.001 0.000 0.270 12 L C -0.772 176.077 176.870 -0.035 0.000 0.973 12 L CA -0.921 53.861 54.840 -0.096 0.000 0.842 12 L CB 1.402 43.206 42.059 -0.425 0.000 1.239 12 L HN -0.154 nan 8.230 nan 0.000 0.406 13 M N 4.297 123.910 119.600 0.021 0.000 2.572 13 M HA 0.834 5.315 4.480 0.001 0.000 0.299 13 M C -1.497 174.801 176.300 -0.003 0.000 1.205 13 M CA -0.975 54.340 55.300 0.025 0.000 0.876 13 M CB 2.138 34.794 32.600 0.093 0.000 1.728 13 M HN 0.188 nan 8.290 nan 0.000 0.458 14 V N 1.665 121.554 119.914 -0.042 0.000 2.656 14 V HA 0.638 4.758 4.120 0.001 0.000 0.307 14 V C -0.830 175.218 176.094 -0.076 0.000 1.051 14 V CA -0.582 61.683 62.300 -0.058 0.000 0.893 14 V CB 2.225 34.002 31.823 -0.077 0.000 0.999 14 V HN 0.944 nan 8.190 nan 0.000 0.426 15 K N 3.051 123.414 120.400 -0.063 0.000 2.397 15 K HA 0.814 5.135 4.320 0.001 0.000 0.253 15 K C -1.849 174.701 176.600 -0.082 0.000 0.932 15 K CA -0.418 55.828 56.287 -0.067 0.000 0.795 15 K CB 2.159 34.639 32.500 -0.033 0.000 1.159 15 K HN 0.447 nan 8.250 nan 0.000 0.424 16 V N 5.516 125.362 119.914 -0.113 0.000 2.588 16 V HA 0.520 4.641 4.120 0.001 0.000 0.304 16 V C -0.777 175.231 176.094 -0.143 0.000 1.042 16 V CA -0.833 61.380 62.300 -0.145 0.000 0.877 16 V CB 1.456 33.145 31.823 -0.223 0.000 0.996 16 V HN 0.707 nan 8.190 nan 0.000 0.425 17 L N 3.011 124.170 121.223 -0.105 0.000 2.354 17 L HA 0.655 4.995 4.340 0.001 0.000 0.269 17 L C -0.853 175.990 176.870 -0.046 0.000 1.005 17 L CA -0.602 54.200 54.840 -0.063 0.000 0.819 17 L CB 2.325 44.378 42.059 -0.009 0.000 1.311 17 L HN 0.561 nan 8.230 nan 0.000 0.423 18 D N 1.258 121.657 120.400 -0.002 0.000 2.392 18 D HA 0.371 5.012 4.640 0.001 0.000 0.228 18 D C 0.345 176.754 176.300 0.182 0.000 1.074 18 D CA -0.332 53.730 54.000 0.103 0.000 0.838 18 D CB 2.208 43.076 40.800 0.113 0.000 1.067 18 D HN 0.605 nan 8.370 nan 0.000 0.511 19 A N 3.314 126.282 122.820 0.247 0.000 2.208 19 A HA 0.065 4.385 4.320 0.001 0.000 0.209 19 A C 1.824 179.532 177.584 0.206 0.000 1.161 19 A CA 0.284 52.437 52.037 0.194 0.000 0.782 19 A CB 0.177 19.283 19.000 0.177 0.000 0.816 19 A HN 0.479 nan 8.150 nan 0.000 0.477 20 V N -0.486 119.608 119.914 0.301 0.000 2.500 20 V HA -0.063 4.058 4.120 0.001 0.000 0.243 20 V C 2.334 178.541 176.094 0.189 0.000 1.039 20 V CA 1.592 64.039 62.300 0.245 0.000 1.053 20 V CB -0.499 31.527 31.823 0.338 0.000 0.695 20 V HN 0.517 nan 8.190 nan 0.000 0.463 21 R N -0.154 120.466 120.500 0.200 0.000 2.308 21 R HA 0.281 4.621 4.340 0.001 0.000 0.202 21 R C 1.338 177.698 176.300 0.100 0.000 0.898 21 R CA 0.637 56.818 56.100 0.136 0.000 1.046 21 R CB 0.489 30.870 30.300 0.134 0.000 1.026 21 R HN 0.525 nan 8.270 nan 0.000 0.512 22 G N 2.188 111.049 108.800 0.102 0.000 2.298 22 G HA2 -0.274 3.686 3.960 0.001 0.000 0.287 22 G HA3 -0.274 3.686 3.960 0.001 0.000 0.287 22 G C -0.185 174.749 174.900 0.057 0.000 1.075 22 G CA 0.551 45.694 45.100 0.073 0.000 0.960 22 G HN 0.443 nan 8.290 nan 0.000 0.502 23 S N -1.594 114.142 115.700 0.059 0.000 2.596 23 S HA 0.880 5.350 4.470 0.001 0.000 0.270 23 S C -3.121 171.492 174.600 0.021 0.000 1.155 23 S CA -1.330 56.895 58.200 0.041 0.000 0.827 23 S CB 2.930 66.160 63.200 0.050 0.000 1.130 23 S HN 0.131 nan 8.310 nan 0.000 0.467 24 P HA 0.360 nan 4.420 nan 0.000 0.269 24 P C -0.917 176.353 177.300 -0.050 0.000 1.209 24 P CA -0.128 62.953 63.100 -0.032 0.000 0.776 24 P CB 0.219 31.901 31.700 -0.029 0.000 0.876 25 A N 3.944 126.672 122.820 -0.155 0.000 2.279 25 A HA 0.431 4.752 4.320 0.001 0.000 0.306 25 A C 0.136 177.601 177.584 -0.199 0.000 1.300 25 A CA -0.502 51.349 52.037 -0.310 0.000 0.925 25 A CB -0.719 17.814 19.000 -0.779 0.000 1.152 25 A HN 0.450 nan 8.150 nan 0.000 0.544 26 I N 1.711 122.276 120.570 -0.008 0.000 2.428 26 I HA 0.215 4.386 4.170 0.001 0.000 0.296 26 I C 0.613 176.746 176.117 0.027 0.000 0.985 26 I CA -0.473 60.825 61.300 -0.003 0.000 1.260 26 I CB 1.104 39.118 38.000 0.023 0.000 1.389 26 I HN 0.882 nan 8.210 nan 0.000 0.484 27 N N 1.984 120.670 118.700 -0.023 0.000 2.747 27 N HA -0.145 4.595 4.740 0.001 0.000 0.249 27 N C -0.793 174.711 175.510 -0.010 0.000 1.107 27 N CA 0.194 53.234 53.050 -0.017 0.000 0.707 27 N CB -0.664 37.828 38.487 0.007 0.000 1.054 27 N HN 0.260 nan 8.380 nan 0.000 0.555 28 V N 0.638 120.510 119.914 -0.069 0.000 2.488 28 V HA 0.527 4.648 4.120 0.001 0.000 0.277 28 V C 1.011 177.054 176.094 -0.085 0.000 1.046 28 V CA -0.181 62.063 62.300 -0.093 0.000 0.986 28 V CB 1.191 32.870 31.823 -0.240 0.000 0.989 28 V HN 0.342 nan 8.190 nan 0.000 0.475 29 A N 5.546 128.341 122.820 -0.042 0.000 2.440 29 A HA 0.590 4.911 4.320 0.001 0.000 0.251 29 A C -0.338 177.204 177.584 -0.068 0.000 1.089 29 A CA -0.169 51.833 52.037 -0.058 0.000 0.779 29 A CB 0.414 19.433 19.000 0.032 0.000 1.022 29 A HN 0.699 nan 8.150 nan 0.000 0.492 30 V N 4.548 124.354 119.914 -0.180 0.000 2.531 30 V HA 0.382 4.502 4.120 0.001 0.000 0.301 30 V C -0.526 175.384 176.094 -0.308 0.000 1.034 30 V CA -0.565 61.647 62.300 -0.147 0.000 0.865 30 V CB 1.592 33.331 31.823 -0.140 0.000 0.995 30 V HN 0.963 nan 8.190 nan 0.000 0.424 31 H N 2.956 121.958 119.070 -0.113 0.000 2.529 31 H HA 0.644 5.201 4.556 0.001 0.000 0.348 31 H C -1.124 174.034 175.328 -0.284 0.000 1.079 31 H CA -0.524 55.387 56.048 -0.228 0.000 1.198 31 H CB 2.559 32.198 29.762 -0.205 0.000 1.521 31 H HN 0.403 nan 8.280 nan 0.000 0.514 32 V N 4.495 124.235 119.914 -0.291 0.000 2.513 32 V HA 0.356 4.476 4.120 0.001 0.000 0.299 32 V C -0.543 175.349 176.094 -0.336 0.000 1.035 32 V CA -0.627 61.594 62.300 -0.131 0.000 0.889 32 V CB 1.136 33.025 31.823 0.110 0.000 0.988 32 V HN 0.482 nan 8.190 nan 0.000 0.440 33 F N 2.534 122.569 119.950 0.142 0.000 2.579 33 F HA 0.757 5.284 4.527 0.001 0.000 0.324 33 F C 0.150 176.064 175.800 0.190 0.000 1.058 33 F CA -0.849 57.265 58.000 0.190 0.000 0.944 33 F CB 1.911 40.963 39.000 0.086 0.000 1.245 33 F HN 0.333 nan 8.300 nan 0.000 0.477 34 R N 1.676 122.384 120.500 0.348 0.000 2.621 34 R HA 0.384 4.725 4.340 0.001 0.000 0.292 34 R C -1.171 175.120 176.300 -0.015 0.000 0.969 34 R CA -0.858 55.167 56.100 -0.126 0.000 0.887 34 R CB 1.695 31.700 30.300 -0.493 0.000 1.180 34 R HN 0.721 nan 8.270 nan 0.000 0.450 35 K N 2.567 122.784 120.400 -0.306 0.000 2.379 35 K HA 0.265 4.586 4.320 0.001 0.000 0.284 35 K C -0.540 175.851 176.600 -0.348 0.000 1.044 35 K CA -0.016 55.922 56.287 -0.583 0.000 0.974 35 K CB 1.115 33.100 32.500 -0.858 0.000 0.962 35 K HN 0.661 nan 8.250 nan 0.000 0.474 36 A N 3.103 125.761 122.820 -0.270 0.000 2.242 36 A HA 0.513 4.834 4.320 0.001 0.000 0.304 36 A C 1.155 178.641 177.584 -0.163 0.000 1.100 36 A CA 0.263 52.204 52.037 -0.159 0.000 0.860 36 A CB 0.599 19.548 19.000 -0.086 0.000 1.168 36 A HN 0.892 nan 8.150 nan 0.000 0.503 37 A N 0.266 123.021 122.820 -0.108 0.000 1.915 37 A HA -0.245 4.075 4.320 0.001 0.000 0.220 37 A C 1.251 178.773 177.584 -0.103 0.000 1.198 37 A CA 2.533 54.514 52.037 -0.093 0.000 0.647 37 A CB -1.050 17.914 19.000 -0.060 0.000 0.825 37 A HN 0.908 nan 8.150 nan 0.000 0.456 38 D N -2.085 118.255 120.400 -0.099 0.000 2.324 38 D HA 0.188 4.828 4.640 0.001 0.000 0.235 38 D C 0.259 176.479 176.300 -0.133 0.000 1.095 38 D CA 0.645 54.589 54.000 -0.095 0.000 0.871 38 D CB -0.493 40.266 40.800 -0.068 0.000 0.906 38 D HN 0.531 nan 8.370 nan 0.000 0.522 39 D N -1.916 118.370 120.400 -0.191 0.000 3.068 39 D HA -0.156 4.485 4.640 0.001 0.000 0.218 39 D C -0.841 175.258 176.300 -0.336 0.000 1.145 39 D CA 1.164 55.003 54.000 -0.269 0.000 0.896 39 D CB -1.159 39.524 40.800 -0.194 0.000 1.105 39 D HN 0.225 nan 8.370 nan 0.000 0.423 40 T N -0.378 114.005 114.554 -0.285 0.000 2.902 40 T HA 0.455 4.806 4.350 0.001 0.000 0.283 40 T C -0.322 174.213 174.700 -0.276 0.000 1.009 40 T CA -0.296 61.667 62.100 -0.227 0.000 1.051 40 T CB 0.706 69.523 68.868 -0.086 0.000 0.999 40 T HN 0.132 nan 8.240 nan 0.000 0.474 41 W N 2.853 124.118 121.300 -0.058 0.000 2.416 41 W HA 0.309 4.970 4.660 0.001 0.000 0.318 41 W C 0.744 177.319 176.519 0.093 0.000 1.150 41 W CA -0.620 56.706 57.345 -0.033 0.000 1.392 41 W CB 0.220 29.567 29.460 -0.187 0.000 1.311 41 W HN 0.533 nan 8.180 nan 0.000 0.436 42 E N 4.895 125.314 120.200 0.364 0.000 2.266 42 E HA 0.217 4.568 4.350 0.001 0.000 0.277 42 E C -2.072 174.800 176.600 0.453 0.000 1.018 42 E CA -2.037 54.561 56.400 0.329 0.000 0.840 42 E CB 0.939 30.754 29.700 0.192 0.000 1.082 42 E HN -0.040 nan 8.360 nan 0.000 0.395 43 P HA -0.049 nan 4.420 nan 0.000 0.268 43 P C -0.698 176.689 177.300 0.145 0.000 1.204 43 P CA 0.414 63.599 63.100 0.142 0.000 0.768 43 P CB 0.341 32.096 31.700 0.092 0.000 0.842 44 F N 2.858 122.744 119.950 -0.107 0.000 2.577 44 F HA 0.583 5.110 4.527 0.001 0.000 0.276 44 F C 0.086 175.854 175.800 -0.054 0.000 1.032 44 F CA 0.489 58.487 58.000 -0.003 0.000 1.297 44 F CB 0.509 39.581 39.000 0.119 0.000 1.061 44 F HN 0.420 nan 8.300 nan 0.000 0.680 45 A N -0.270 122.480 122.820 -0.116 0.000 2.597 45 A HA 0.645 4.965 4.320 0.001 0.000 0.292 45 A C -1.133 176.326 177.584 -0.207 0.000 1.057 45 A CA 0.045 51.953 52.037 -0.214 0.000 0.674 45 A CB 0.553 19.419 19.000 -0.223 0.000 1.278 45 A HN 0.500 nan 8.150 nan 0.000 0.416 46 S N -0.620 114.943 115.700 -0.230 0.000 2.596 46 S HA 0.986 5.457 4.470 0.001 0.000 0.270 46 S C -0.201 174.237 174.600 -0.270 0.000 1.155 46 S CA -0.022 57.982 58.200 -0.326 0.000 0.827 46 S CB 1.295 64.220 63.200 -0.458 0.000 1.130 46 S HN 2.685 nan 8.310 nan 0.000 0.467 47 G N 0.316 108.935 108.800 -0.302 0.000 2.430 47 G HA2 0.573 4.534 3.960 0.001 0.000 0.300 47 G HA3 0.573 4.534 3.960 0.001 0.000 0.300 47 G C -2.330 172.448 174.900 -0.203 0.000 1.330 47 G CA -0.888 44.084 45.100 -0.214 0.000 0.813 47 G HN 0.741 nan 8.290 nan 0.000 0.487 48 K N 0.307 120.613 120.400 -0.156 0.000 2.371 48 K HA 0.622 4.943 4.320 0.001 0.000 0.251 48 K C 0.058 176.576 176.600 -0.136 0.000 0.934 48 K CA -0.637 55.571 56.287 -0.131 0.000 0.798 48 K CB 2.085 34.528 32.500 -0.095 0.000 1.204 48 K HN 0.806 nan 8.250 nan 0.000 0.427 49 T N -0.674 113.797 114.554 -0.138 0.000 2.926 49 T HA 0.119 4.470 4.350 0.001 0.000 0.307 49 T C 0.762 175.390 174.700 -0.120 0.000 1.059 49 T CA -0.722 61.287 62.100 -0.152 0.000 1.122 49 T CB 0.976 69.749 68.868 -0.160 0.000 0.972 49 T HN 0.557 nan 8.240 nan 0.000 0.545 50 S N 1.261 116.884 115.700 -0.129 0.000 2.640 50 S HA 0.214 4.685 4.470 0.001 0.000 0.262 50 S C 1.124 175.689 174.600 -0.058 0.000 1.232 50 S CA -0.746 57.404 58.200 -0.084 0.000 0.988 50 S CB 0.312 63.464 63.200 -0.080 0.000 1.034 50 S HN 0.806 nan 8.310 nan 0.000 0.569 51 E N 0.336 120.516 120.200 -0.033 0.000 2.265 51 E HA -0.114 4.237 4.350 0.001 0.000 0.196 51 E C 1.598 178.187 176.600 -0.018 0.000 0.996 51 E CA 1.245 57.634 56.400 -0.019 0.000 0.832 51 E CB -0.192 29.503 29.700 -0.008 0.000 0.756 51 E HN 0.765 nan 8.360 nan 0.000 0.491 52 S N -1.470 114.218 115.700 -0.021 0.000 2.605 52 S HA 0.199 4.669 4.470 0.001 0.000 0.217 52 S C 1.369 175.946 174.600 -0.037 0.000 0.958 52 S CA 0.349 58.541 58.200 -0.015 0.000 0.919 52 S CB 0.693 63.899 63.200 0.010 0.000 0.780 52 S HN 0.294 nan 8.310 nan 0.000 0.507 53 G N 0.697 109.458 108.800 -0.066 0.000 2.148 53 G HA2 -0.236 3.725 3.960 0.001 0.000 0.254 53 G HA3 -0.236 3.725 3.960 0.001 0.000 0.254 53 G C -0.302 174.525 174.900 -0.120 0.000 0.981 53 G CA 0.277 45.318 45.100 -0.099 0.000 0.670 53 G HN 0.635 nan 8.290 nan 0.000 0.528 54 E N -0.930 119.185 120.200 -0.141 0.000 2.212 54 E HA 0.719 5.069 4.350 0.001 0.000 0.270 54 E C -0.897 175.462 176.600 -0.402 0.000 0.956 54 E CA -1.075 55.189 56.400 -0.227 0.000 0.825 54 E CB 2.292 31.906 29.700 -0.144 0.000 1.167 54 E HN 0.171 nan 8.360 nan 0.000 0.400 55 L N 2.633 123.590 121.223 -0.442 0.000 2.404 55 L HA 0.359 4.699 4.340 0.001 0.000 0.272 55 L C -1.505 175.108 176.870 -0.428 0.000 0.980 55 L CA -0.200 54.383 54.840 -0.430 0.000 0.836 55 L CB 0.820 42.737 42.059 -0.236 0.000 1.238 55 L HN 0.627 nan 8.230 nan 0.000 0.408 56 H N 2.224 121.256 119.070 -0.064 0.000 2.896 56 H HA 0.819 5.376 4.556 0.001 0.000 0.318 56 H C 0.803 176.088 175.328 -0.071 0.000 1.409 56 H CA -0.864 55.146 56.048 -0.063 0.000 1.328 56 H CB 1.008 30.741 29.762 -0.049 0.000 1.940 56 H HN 0.674 nan 8.280 nan 0.000 0.665 57 G N -0.390 108.455 108.800 0.076 0.000 2.143 57 G HA2 -0.281 3.679 3.960 0.001 0.000 0.248 57 G HA3 -0.281 3.679 3.960 0.001 0.000 0.248 57 G C 0.657 175.524 174.900 -0.055 0.000 0.991 57 G CA 0.595 45.697 45.100 0.004 0.000 0.689 57 G HN 0.511 nan 8.290 nan 0.000 0.522 58 L N -0.977 120.201 121.223 -0.076 0.000 2.156 58 L HA 0.260 4.601 4.340 0.001 0.000 0.208 58 L C 1.600 178.375 176.870 -0.157 0.000 1.095 58 L CA 1.764 56.532 54.840 -0.120 0.000 0.770 58 L CB 0.114 42.106 42.059 -0.110 0.000 0.914 58 L HN 0.441 nan 8.230 nan 0.000 0.439 59 T N -2.081 112.395 114.554 -0.131 0.000 2.739 59 T HA 0.392 4.742 4.350 0.001 0.000 0.303 59 T C -0.895 173.777 174.700 -0.046 0.000 1.389 59 T CA -0.305 61.722 62.100 -0.121 0.000 1.001 59 T CB 1.602 70.422 68.868 -0.080 0.000 1.436 59 T HN 0.124 nan 8.240 nan 0.000 0.500 60 T N -0.983 113.584 114.554 0.022 0.000 2.942 60 T HA 0.531 4.882 4.350 0.001 0.000 0.289 60 T C 0.993 175.784 174.700 0.152 0.000 1.044 60 T CA -0.556 61.581 62.100 0.061 0.000 1.023 60 T CB 1.719 70.615 68.868 0.047 0.000 1.123 60 T HN 0.712 nan 8.240 nan 0.000 0.512 61 E N 0.142 120.428 120.200 0.143 0.000 2.110 61 E HA -0.207 4.143 4.350 0.001 0.000 0.193 61 E C 1.851 178.565 176.600 0.190 0.000 0.988 61 E CA 1.378 57.895 56.400 0.195 0.000 0.804 61 E CB -0.004 29.775 29.700 0.133 0.000 0.745 61 E HN 0.853 nan 8.360 nan 0.000 0.458 62 E N 0.301 120.583 120.200 0.137 0.000 2.085 62 E HA -0.252 4.099 4.350 0.001 0.000 0.194 62 E C 1.790 178.488 176.600 0.164 0.000 0.994 62 E CA 1.411 57.885 56.400 0.122 0.000 0.801 62 E CB 0.052 29.801 29.700 0.083 0.000 0.743 62 E HN 0.237 nan 8.360 nan 0.000 0.453 63 E N -0.739 119.582 120.200 0.201 0.000 2.285 63 E HA -0.071 4.280 4.350 0.001 0.000 0.194 63 E C -0.009 176.880 176.600 0.482 0.000 0.997 63 E CA -0.008 56.554 56.400 0.270 0.000 0.845 63 E CB 0.066 29.880 29.700 0.190 0.000 0.782 63 E HN 0.125 nan 8.360 nan 0.000 0.491 64 F N 2.249 122.356 119.950 0.262 0.000 2.661 64 F HA 0.123 4.651 4.527 0.000 0.000 0.356 64 F C 0.120 176.014 175.800 0.157 0.000 1.244 64 F CA -1.342 56.800 58.000 0.237 0.000 1.290 64 F CB -0.638 38.448 39.000 0.144 0.000 1.677 64 F HN -0.291 nan 8.300 nan 0.000 0.649 65 V N 0.779 120.800 119.914 0.179 0.000 3.295 65 V HA 0.372 4.493 4.120 0.001 0.000 0.308 65 V C 0.712 176.776 176.094 -0.049 0.000 1.068 65 V CA -1.105 61.221 62.300 0.043 0.000 1.062 65 V CB 0.738 32.616 31.823 0.092 0.000 1.162 65 V HN 0.420 nan 8.190 nan 0.000 0.456 66 E N 0.537 120.709 120.200 -0.046 0.000 2.481 66 E HA 0.415 4.765 4.350 0.001 0.000 0.263 66 E C 0.097 176.678 176.600 -0.033 0.000 0.992 66 E CA 1.311 57.682 56.400 -0.049 0.000 0.938 66 E CB 0.507 30.187 29.700 -0.033 0.000 0.933 66 E HN 1.278 nan 8.360 nan 0.000 0.453 67 G N 2.776 111.556 108.800 -0.033 0.000 2.324 67 G HA2 0.216 4.177 3.960 0.001 0.000 0.293 67 G HA3 0.216 4.177 3.960 0.001 0.000 0.293 67 G C -1.276 173.505 174.900 -0.198 0.000 1.297 67 G CA -0.821 44.173 45.100 -0.176 0.000 0.853 67 G HN 0.469 nan 8.290 nan 0.000 0.535 68 I N 0.779 121.142 120.570 -0.346 0.000 2.354 68 I HA 0.474 4.644 4.170 0.001 0.000 0.292 68 I C -0.859 175.052 176.117 -0.343 0.000 0.989 68 I CA -0.645 60.513 61.300 -0.237 0.000 1.188 68 I CB 1.278 39.191 38.000 -0.145 0.000 1.342 68 I HN 0.390 nan 8.210 nan 0.000 0.457 69 Y N 4.887 124.988 120.300 -0.331 0.000 2.509 69 Y HA 0.488 5.038 4.550 0.001 0.000 0.341 69 Y C 0.018 175.773 175.900 -0.241 0.000 1.038 69 Y CA -0.850 57.067 58.100 -0.306 0.000 1.089 69 Y CB 1.798 39.861 38.460 -0.662 0.000 1.241 69 Y HN 0.374 nan 8.280 nan 0.000 0.468 70 K N 2.009 122.398 120.400 -0.020 0.000 2.413 70 K HA 0.644 4.964 4.320 0.001 0.000 0.257 70 K C -2.002 174.629 176.600 0.052 0.000 0.946 70 K CA -0.539 55.639 56.287 -0.181 0.000 0.823 70 K CB 1.229 33.218 32.500 -0.851 0.000 1.109 70 K HN 0.540 nan 8.250 nan 0.000 0.427 71 V N 4.421 124.404 119.914 0.115 0.000 2.350 71 V HA 0.231 4.352 4.120 0.001 0.000 0.276 71 V C -0.246 175.876 176.094 0.045 0.000 1.028 71 V CA -0.620 61.748 62.300 0.113 0.000 0.860 71 V CB 1.172 33.088 31.823 0.156 0.000 0.990 71 V HN 0.799 nan 8.190 nan 0.000 0.453 72 E N 5.846 126.074 120.200 0.046 0.000 2.133 72 E HA 0.539 4.889 4.350 0.001 0.000 0.274 72 E C -1.272 175.319 176.600 -0.016 0.000 0.930 72 E CA -0.639 55.740 56.400 -0.034 0.000 0.770 72 E CB 1.377 31.030 29.700 -0.079 0.000 1.104 72 E HN 0.657 nan 8.360 nan 0.000 0.403 73 I N 3.914 124.454 120.570 -0.050 0.000 2.339 73 I HA 0.166 4.337 4.170 0.001 0.000 0.290 73 I C -0.528 175.584 176.117 -0.009 0.000 0.994 73 I CA -0.848 60.421 61.300 -0.052 0.000 1.191 73 I CB 1.481 39.410 38.000 -0.118 0.000 1.343 73 I HN 0.426 nan 8.210 nan 0.000 0.458 74 D N 5.279 125.695 120.400 0.026 0.000 2.517 74 D HA 0.050 4.691 4.640 0.001 0.000 0.220 74 D C 1.539 177.875 176.300 0.061 0.000 1.158 74 D CA 0.065 54.114 54.000 0.082 0.000 0.992 74 D CB 0.818 41.680 40.800 0.104 0.000 1.058 74 D HN 0.626 nan 8.370 nan 0.000 0.516 75 T N -1.498 113.098 114.554 0.069 0.000 2.904 75 T HA -0.145 4.206 4.350 0.001 0.000 0.267 75 T C 1.709 176.541 174.700 0.220 0.000 1.059 75 T CA 0.553 62.703 62.100 0.084 0.000 1.137 75 T CB 0.311 69.261 68.868 0.138 0.000 0.879 75 T HN 0.194 nan 8.240 nan 0.000 0.467 76 K N 1.158 121.686 120.400 0.213 0.000 2.026 76 K HA -0.069 4.252 4.320 0.001 0.000 0.208 76 K C 2.528 179.235 176.600 0.179 0.000 1.048 76 K CA 1.443 57.862 56.287 0.220 0.000 0.929 76 K CB -0.321 32.252 32.500 0.122 0.000 0.713 76 K HN 0.332 nan 8.250 nan 0.000 0.439 77 S N 0.184 115.959 115.700 0.124 0.000 2.382 77 S HA -0.181 4.289 4.470 0.001 0.000 0.228 77 S C 1.583 176.223 174.600 0.067 0.000 1.027 77 S CA 1.297 59.549 58.200 0.086 0.000 0.991 77 S CB -0.498 62.745 63.200 0.072 0.000 0.823 77 S HN 0.421 nan 8.310 nan 0.000 0.469 78 Y N 0.867 121.116 120.300 -0.084 0.000 2.097 78 Y HA -0.220 4.330 4.550 0.001 0.000 0.282 78 Y C 1.899 177.677 175.900 -0.204 0.000 1.152 78 Y CA 1.447 59.414 58.100 -0.222 0.000 1.136 78 Y CB -0.583 37.621 38.460 -0.427 0.000 0.975 78 Y HN 0.288 nan 8.280 nan 0.000 0.498 79 W N 0.631 121.957 121.300 0.043 0.000 2.388 79 W HA -0.091 4.570 4.660 0.001 0.000 0.294 79 W C 2.408 178.882 176.519 -0.075 0.000 1.212 79 W CA 0.982 58.300 57.345 -0.044 0.000 1.271 79 W CB -0.134 29.368 29.460 0.071 0.000 1.126 79 W HN -0.125 nan 8.180 nan 0.000 0.535 80 K N 0.116 120.620 120.400 0.174 0.000 2.097 80 K HA -0.091 4.229 4.320 0.001 0.000 0.205 80 K C 2.148 178.764 176.600 0.027 0.000 1.050 80 K CA 1.267 57.611 56.287 0.095 0.000 0.938 80 K CB -0.455 32.089 32.500 0.074 0.000 0.718 80 K HN 0.108 nan 8.250 nan 0.000 0.442 81 A N 1.015 123.816 122.820 -0.032 0.000 2.121 81 A HA -0.059 4.262 4.320 0.001 0.000 0.218 81 A C 1.807 179.336 177.584 -0.092 0.000 1.154 81 A CA 0.975 52.970 52.037 -0.069 0.000 0.679 81 A CB -0.302 18.635 19.000 -0.104 0.000 0.795 81 A HN 0.172 nan 8.150 nan 0.000 0.458 82 L N -1.719 119.442 121.223 -0.103 0.000 2.592 82 L HA 0.236 4.577 4.340 0.001 0.000 0.227 82 L C 1.568 178.455 176.870 0.029 0.000 1.127 82 L CA 0.554 55.359 54.840 -0.059 0.000 0.884 82 L CB 0.032 42.041 42.059 -0.082 0.000 1.065 82 L HN 0.551 nan 8.230 nan 0.000 0.457 83 G N 0.926 109.751 108.800 0.042 0.000 2.159 83 G HA2 -0.243 3.717 3.960 0.001 0.000 0.227 83 G HA3 -0.243 3.717 3.960 0.001 0.000 0.227 83 G C -0.027 174.915 174.900 0.071 0.000 0.986 83 G CA -0.322 44.807 45.100 0.049 0.000 0.651 83 G HN 0.242 nan 8.290 nan 0.000 0.523 84 I N 1.365 122.004 120.570 0.115 0.000 2.474 84 I HA 0.482 4.653 4.170 0.001 0.000 0.294 84 I C 0.152 176.328 176.117 0.098 0.000 1.005 84 I CA -0.751 60.610 61.300 0.102 0.000 1.113 84 I CB 2.193 40.259 38.000 0.111 0.000 1.289 84 I HN 0.005 nan 8.210 nan 0.000 0.436 85 S N 7.513 123.241 115.700 0.047 0.000 2.409 85 S HA 0.352 4.823 4.470 0.001 0.000 0.308 85 S C -2.091 172.475 174.600 -0.056 0.000 1.080 85 S CA -0.992 57.222 58.200 0.023 0.000 1.081 85 S CB 0.159 63.375 63.200 0.026 0.000 1.009 85 S HN 0.414 nan 8.310 nan 0.000 0.502 86 P HA 0.298 nan 4.420 nan 0.000 0.280 86 P C 0.569 177.645 177.300 -0.372 0.000 1.272 86 P CA -0.728 62.197 63.100 -0.292 0.000 0.819 86 P CB 0.749 32.394 31.700 -0.091 0.000 1.122 87 F N 0.534 120.004 119.950 -0.800 0.000 2.128 87 F HA -0.009 4.518 4.527 0.001 0.000 0.295 87 F C 1.060 176.573 175.800 -0.478 0.000 1.100 87 F CA 1.103 58.645 58.000 -0.762 0.000 1.260 87 F CB -0.698 37.686 39.000 -1.027 0.000 1.009 87 F HN 0.305 nan 8.300 nan 0.000 0.476 88 H N 0.269 119.306 119.070 -0.054 0.000 2.505 88 H HA 0.160 4.716 4.556 0.001 0.000 0.351 88 H C 1.232 176.481 175.328 -0.133 0.000 1.151 88 H CA -0.142 55.861 56.048 -0.076 0.000 1.339 88 H CB 0.685 30.565 29.762 0.197 0.000 1.483 88 H HN 0.052 nan 8.280 nan 0.000 0.558 89 E N 1.346 121.468 120.200 -0.131 0.000 2.158 89 E HA -0.048 4.302 4.350 0.001 0.000 0.191 89 E C 0.242 176.772 176.600 -0.117 0.000 0.982 89 E CA 1.041 57.317 56.400 -0.207 0.000 0.823 89 E CB 0.189 29.640 29.700 -0.415 0.000 0.766 89 E HN 0.759 nan 8.360 nan 0.000 0.468 90 H N -3.286 115.825 119.070 0.068 0.000 2.904 90 H HA 0.610 5.167 4.556 0.001 0.000 0.290 90 H C -1.341 173.927 175.328 -0.101 0.000 1.437 90 H CA -0.833 55.211 56.048 -0.007 0.000 1.147 90 H CB 0.798 30.549 29.762 -0.019 0.000 1.824 90 H HN -0.046 nan 8.280 nan 0.000 0.505 91 A N 1.136 123.914 122.820 -0.071 0.000 2.304 91 A HA 0.523 4.844 4.320 0.001 0.000 0.323 91 A C -0.509 177.021 177.584 -0.090 0.000 1.195 91 A CA -0.633 51.158 52.037 -0.410 0.000 0.826 91 A CB 0.872 19.292 19.000 -0.967 0.000 1.184 91 A HN 0.625 nan 8.150 nan 0.000 0.496 92 E N 0.728 120.946 120.200 0.031 0.000 2.256 92 E HA 0.582 4.932 4.350 0.001 0.000 0.267 92 E C -1.410 175.239 176.600 0.082 0.000 0.892 92 E CA -0.851 55.574 56.400 0.042 0.000 0.775 92 E CB 2.537 32.266 29.700 0.047 0.000 1.207 92 E HN 0.329 nan 8.360 nan 0.000 0.420 93 V N 2.559 122.526 119.914 0.087 0.000 2.443 93 V HA 0.341 4.461 4.120 0.001 0.000 0.293 93 V C -0.688 175.549 176.094 0.238 0.000 1.021 93 V CA -0.810 61.588 62.300 0.162 0.000 0.848 93 V CB 1.605 33.517 31.823 0.148 0.000 0.998 93 V HN 0.418 nan 8.190 nan 0.000 0.424 94 V N 6.400 126.462 119.914 0.248 0.000 2.495 94 V HA 0.758 4.878 4.120 0.001 0.000 0.298 94 V C -0.583 175.731 176.094 0.366 0.000 1.031 94 V CA -0.544 61.901 62.300 0.241 0.000 0.871 94 V CB 1.380 33.304 31.823 0.169 0.000 0.988 94 V HN 0.842 nan 8.190 nan 0.000 0.432 95 F N 0.808 120.833 119.950 0.126 0.000 2.693 95 F HA 0.707 5.235 4.527 0.001 0.000 0.309 95 F C -0.420 175.441 175.800 0.102 0.000 1.129 95 F CA -0.903 57.151 58.000 0.090 0.000 0.948 95 F CB 1.162 40.187 39.000 0.042 0.000 1.315 95 F HN 0.256 nan 8.300 nan 0.000 0.447 96 T N 2.265 116.918 114.554 0.165 0.000 2.832 96 T HA 0.686 5.037 4.350 0.001 0.000 0.296 96 T C -0.097 174.679 174.700 0.128 0.000 0.968 96 T CA 0.142 62.284 62.100 0.070 0.000 1.107 96 T CB 0.926 69.841 68.868 0.077 0.000 0.916 96 T HN 0.927 nan 8.240 nan 0.000 0.517 97 A N 3.386 126.202 122.820 -0.006 0.000 2.355 97 A HA 0.684 5.005 4.320 0.001 0.000 0.324 97 A C 0.538 178.093 177.584 -0.049 0.000 1.117 97 A CA -0.877 51.113 52.037 -0.079 0.000 0.785 97 A CB 0.506 19.178 19.000 -0.546 0.000 1.254 97 A HN 0.808 nan 8.150 nan 0.000 0.453 98 N N 0.616 119.372 118.700 0.094 0.000 2.714 98 N HA -0.171 4.569 4.740 0.001 0.000 0.250 98 N C 0.194 175.716 175.510 0.019 0.000 1.117 98 N CA 1.354 54.420 53.050 0.026 0.000 0.719 98 N CB -0.733 37.668 38.487 -0.142 0.000 1.081 98 N HN 0.907 nan 8.380 nan 0.000 0.557 99 D N -1.155 119.274 120.400 0.049 0.000 2.355 99 D HA 0.023 4.663 4.640 0.001 0.000 0.218 99 D C 0.452 176.768 176.300 0.027 0.000 1.004 99 D CA 0.462 54.479 54.000 0.027 0.000 0.880 99 D CB -0.189 40.630 40.800 0.032 0.000 0.911 99 D HN 0.220 nan 8.370 nan 0.000 0.528 100 S N -0.378 115.344 115.700 0.036 0.000 2.741 100 S HA 0.587 5.057 4.470 0.001 0.000 0.247 100 S C 0.694 175.306 174.600 0.019 0.000 1.050 100 S CA -0.320 57.895 58.200 0.026 0.000 1.025 100 S CB 0.886 64.104 63.200 0.029 0.000 0.897 100 S HN 0.670 nan 8.310 nan 0.000 0.508 101 G N 2.367 111.178 108.800 0.018 0.000 2.555 101 G HA2 0.034 3.994 3.960 0.001 0.000 0.686 101 G HA3 0.034 3.994 3.960 0.001 0.000 0.686 101 G C -3.550 171.361 174.900 0.018 0.000 1.275 101 G CA -1.328 43.781 45.100 0.014 0.000 0.871 101 G HN 0.085 nan 8.290 nan 0.000 0.603 102 P HA 0.421 nan 4.420 nan 0.000 0.268 102 P C -0.204 177.106 177.300 0.016 0.000 1.204 102 P CA 0.104 63.225 63.100 0.035 0.000 0.768 102 P CB 0.681 32.410 31.700 0.049 0.000 0.842 103 R N 2.316 122.827 120.500 0.018 0.000 2.855 103 R HA 0.509 4.850 4.340 0.001 0.000 0.266 103 R C 0.034 176.246 176.300 -0.147 0.000 1.034 103 R CA -1.012 54.998 56.100 -0.150 0.000 0.944 103 R CB 1.765 31.838 30.300 -0.378 0.000 1.219 103 R HN 0.474 nan 8.270 nan 0.000 0.474 104 R N 0.755 121.109 120.500 -0.244 0.000 2.460 104 R HA 0.479 4.820 4.340 0.001 0.000 0.303 104 R C -0.873 175.245 176.300 -0.303 0.000 0.968 104 R CA -0.489 55.541 56.100 -0.117 0.000 0.889 104 R CB 1.064 31.337 30.300 -0.046 0.000 1.123 104 R HN 0.444 nan 8.270 nan 0.000 0.455 105 Y N 0.327 120.674 120.300 0.079 0.000 2.350 105 Y HA 0.323 4.874 4.550 0.001 0.000 0.338 105 Y C 0.022 175.906 175.900 -0.027 0.000 0.961 105 Y CA -0.745 57.363 58.100 0.014 0.000 1.100 105 Y CB 2.565 41.049 38.460 0.040 0.000 1.179 105 Y HN 0.447 nan 8.280 nan 0.000 0.454 106 T N 5.307 119.906 114.554 0.075 0.000 2.770 106 T HA 0.496 4.847 4.350 0.001 0.000 0.283 106 T C -0.451 174.248 174.700 -0.002 0.000 0.988 106 T CA -0.530 61.588 62.100 0.031 0.000 0.957 106 T CB 0.346 69.221 68.868 0.012 0.000 0.930 106 T HN 0.297 nan 8.240 nan 0.000 0.443 107 I N 3.358 123.916 120.570 -0.020 0.000 2.330 107 I HA 0.560 4.731 4.170 0.001 0.000 0.289 107 I C 0.405 176.504 176.117 -0.031 0.000 1.001 107 I CA -0.804 60.467 61.300 -0.049 0.000 1.193 107 I CB 0.780 38.742 38.000 -0.064 0.000 1.345 107 I HN 0.632 nan 8.210 nan 0.000 0.461 108 A N 5.594 128.401 122.820 -0.022 0.000 2.325 108 A HA 0.923 5.243 4.320 0.001 0.000 0.333 108 A C -0.388 177.194 177.584 -0.005 0.000 1.155 108 A CA -0.515 51.512 52.037 -0.016 0.000 0.814 108 A CB 1.520 20.516 19.000 -0.006 0.000 1.206 108 A HN 0.812 nan 8.150 nan 0.000 0.482 109 A N 1.513 124.324 122.820 -0.015 0.000 2.374 109 A HA 0.675 4.996 4.320 0.001 0.000 0.305 109 A C -1.458 176.137 177.584 0.017 0.000 1.053 109 A CA -0.394 51.647 52.037 0.008 0.000 0.726 109 A CB 0.818 19.789 19.000 -0.048 0.000 1.229 109 A HN 0.703 nan 8.150 nan 0.000 0.431 110 L N 2.746 124.016 121.223 0.077 0.000 2.280 110 L HA 0.509 4.850 4.340 0.001 0.000 0.287 110 L C -0.407 176.564 176.870 0.170 0.000 1.023 110 L CA 0.227 55.124 54.840 0.095 0.000 0.819 110 L CB 1.167 43.281 42.059 0.093 0.000 1.212 110 L HN 0.614 nan 8.230 nan 0.000 0.420 111 L N 2.371 123.708 121.223 0.189 0.000 2.317 111 L HA 0.712 5.053 4.340 0.001 0.000 0.281 111 L C 0.024 177.219 176.870 0.541 0.000 1.024 111 L CA -0.230 54.828 54.840 0.362 0.000 0.810 111 L CB 1.729 43.971 42.059 0.306 0.000 1.240 111 L HN 0.601 nan 8.230 nan 0.000 0.427 112 S N 1.920 117.909 115.700 0.482 0.000 2.632 112 S HA 0.450 4.920 4.470 0.001 0.000 0.289 112 S C -2.071 172.485 174.600 -0.073 0.000 1.115 112 S CA -0.978 57.370 58.200 0.247 0.000 0.889 112 S CB 2.361 65.645 63.200 0.141 0.000 1.116 112 S HN 0.360 nan 8.310 nan 0.000 0.486 113 P HA -0.044 nan 4.420 nan 0.000 0.216 113 P C 0.043 177.196 177.300 -0.246 0.000 1.150 113 P CA 1.345 64.015 63.100 -0.716 0.000 0.837 113 P CB 0.057 31.450 31.700 -0.511 0.000 0.786 114 Y N -1.989 118.273 120.300 -0.063 0.000 2.636 114 Y HA 0.459 5.009 4.550 0.001 0.000 0.260 114 Y C 0.654 176.630 175.900 0.127 0.000 1.177 114 Y CA -0.082 58.021 58.100 0.005 0.000 1.209 114 Y CB 0.533 38.918 38.460 -0.126 0.000 1.166 114 Y HN -0.176 nan 8.280 nan 0.000 0.531 115 S N 0.017 115.911 115.700 0.323 0.000 2.537 115 S HA 0.658 5.128 4.470 0.001 0.000 0.271 115 S C -1.759 172.989 174.600 0.247 0.000 1.148 115 S CA -0.523 57.808 58.200 0.218 0.000 0.868 115 S CB 0.846 64.111 63.200 0.109 0.000 1.115 115 S HN 0.193 nan 8.310 nan 0.000 0.461 116 Y N -0.334 119.996 120.300 0.050 0.000 2.597 116 Y HA 0.851 5.402 4.550 0.001 0.000 0.340 116 Y C -0.872 175.037 175.900 0.015 0.000 1.097 116 Y CA -0.969 57.153 58.100 0.035 0.000 1.037 116 Y CB 1.016 39.476 38.460 0.000 0.000 1.305 116 Y HN 0.424 nan 8.280 nan 0.000 0.463 117 S N 0.993 116.821 115.700 0.214 0.000 2.513 117 S HA 0.707 5.177 4.470 0.001 0.000 0.299 117 S C -0.992 173.721 174.600 0.187 0.000 1.087 117 S CA -0.745 57.526 58.200 0.119 0.000 1.012 117 S CB 1.850 65.092 63.200 0.070 0.000 1.044 117 S HN 0.833 nan 8.310 nan 0.000 0.485 118 T N 2.015 116.657 114.554 0.146 0.000 2.900 118 T HA 0.738 5.089 4.350 0.001 0.000 0.295 118 T C -1.160 173.574 174.700 0.057 0.000 1.044 118 T CA -0.594 61.574 62.100 0.113 0.000 0.995 118 T CB 1.128 70.085 68.868 0.149 0.000 1.072 118 T HN 0.583 nan 8.240 nan 0.000 0.473 119 M N 3.950 123.568 119.600 0.029 0.000 2.446 119 M HA 0.848 5.328 4.480 0.001 0.000 0.294 119 M C -1.712 174.580 176.300 -0.013 0.000 1.158 119 M CA -0.420 54.887 55.300 0.011 0.000 0.899 119 M CB 1.904 34.511 32.600 0.012 0.000 1.687 119 M HN 0.665 nan 8.290 nan 0.000 0.455 120 A N 3.638 126.444 122.820 -0.022 0.000 2.355 120 A HA 0.837 5.157 4.320 0.001 0.000 0.317 120 A C -1.538 176.035 177.584 -0.018 0.000 1.094 120 A CA -0.710 51.302 52.037 -0.042 0.000 0.764 120 A CB 1.418 20.365 19.000 -0.090 0.000 1.230 120 A HN 0.741 nan 8.150 nan 0.000 0.448 121 V N 2.620 122.524 119.914 -0.017 0.000 2.417 121 V HA 0.495 4.615 4.120 0.001 0.000 0.291 121 V C -0.435 175.629 176.094 -0.051 0.000 1.024 121 V CA -0.467 61.819 62.300 -0.025 0.000 0.861 121 V CB 1.440 33.250 31.823 -0.022 0.000 0.985 121 V HN 0.638 nan 8.190 nan 0.000 0.436 122 V N 4.382 124.247 119.914 -0.082 0.000 2.444 122 V HA 0.664 4.785 4.120 0.001 0.000 0.294 122 V C 0.172 176.165 176.094 -0.168 0.000 1.022 122 V CA -0.355 61.826 62.300 -0.197 0.000 0.850 122 V CB 2.111 33.833 31.823 -0.167 0.000 0.992 122 V HN 1.032 nan 8.190 nan 0.000 0.426 123 T N 1.257 115.690 114.554 -0.202 0.000 2.908 123 T HA 0.524 4.875 4.350 0.001 0.000 0.290 123 T C -0.406 174.215 174.700 -0.133 0.000 1.034 123 T CA -0.728 61.297 62.100 -0.126 0.000 1.010 123 T CB 1.933 70.749 68.868 -0.086 0.000 1.068 123 T HN 0.594 nan 8.240 nan 0.000 0.481 124 N N 0.000 118.650 118.700 -0.084 0.000 1.763 124 N HA 0.000 4.741 4.740 0.001 0.000 0.220 124 N CA 0.000 53.012 53.050 -0.063 0.000 0.885 124 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667