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 1tha_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEQFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 0.000 174.981 174.990 -0.014 0.000 1.270 10 C CA 0.000 59.014 59.018 -0.007 0.000 1.963 10 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 11 P HA 0.077 nan 4.420 nan 0.000 0.226 11 P C -0.003 177.216 177.300 -0.135 0.000 1.153 11 P CA 0.652 63.739 63.100 -0.023 0.000 0.777 11 P CB 0.414 32.146 31.700 0.053 0.000 0.794 12 L N -0.571 120.513 121.223 -0.233 0.000 2.470 12 L HA 0.581 4.921 4.340 0.000 0.000 0.268 12 L C -1.185 175.602 176.870 -0.138 0.000 0.964 12 L CA -0.833 53.859 54.840 -0.246 0.000 0.839 12 L CB 2.130 43.841 42.059 -0.581 0.000 1.276 12 L HN -0.222 nan 8.230 nan 0.000 0.403 13 M N 5.029 124.575 119.600 -0.090 0.000 2.501 13 M HA 0.746 5.226 4.480 0.000 0.000 0.293 13 M C -1.883 174.345 176.300 -0.120 0.000 1.192 13 M CA -0.678 54.563 55.300 -0.098 0.000 0.886 13 M CB 2.296 34.887 32.600 -0.015 0.000 1.710 13 M HN 0.392 nan 8.290 nan 0.000 0.457 14 V N 3.233 123.039 119.914 -0.179 0.000 2.656 14 V HA 0.586 4.706 4.120 0.000 0.000 0.307 14 V C -0.931 175.054 176.094 -0.181 0.000 1.051 14 V CA -0.810 61.395 62.300 -0.159 0.000 0.893 14 V CB 1.987 33.721 31.823 -0.150 0.000 0.999 14 V HN 0.846 nan 8.190 nan 0.000 0.426 15 K N 3.030 123.350 120.400 -0.132 0.000 2.507 15 K HA 0.787 5.107 4.320 0.000 0.000 0.252 15 K C -1.830 174.704 176.600 -0.110 0.000 0.943 15 K CA -0.422 55.796 56.287 -0.115 0.000 0.808 15 K CB 2.085 34.541 32.500 -0.073 0.000 1.142 15 K HN 0.516 nan 8.250 nan 0.000 0.426 16 V N 5.641 125.477 119.914 -0.131 0.000 2.588 16 V HA 0.506 4.627 4.120 0.000 0.000 0.304 16 V C -0.526 175.479 176.094 -0.150 0.000 1.042 16 V CA -0.883 61.325 62.300 -0.154 0.000 0.877 16 V CB 1.496 33.185 31.823 -0.223 0.000 0.996 16 V HN 0.696 nan 8.190 nan 0.000 0.425 17 L N 2.744 123.900 121.223 -0.112 0.000 2.323 17 L HA 0.675 5.015 4.340 0.000 0.000 0.265 17 L C -0.907 175.925 176.870 -0.064 0.000 1.012 17 L CA -0.646 54.151 54.840 -0.072 0.000 0.820 17 L CB 2.333 44.382 42.059 -0.017 0.000 1.334 17 L HN 0.588 nan 8.230 nan 0.000 0.427 18 D N 0.662 121.055 120.400 -0.012 0.000 2.349 18 D HA 0.401 5.041 4.640 0.000 0.000 0.232 18 D C 0.307 176.711 176.300 0.173 0.000 1.071 18 D CA -0.379 53.678 54.000 0.097 0.000 0.832 18 D CB 2.240 43.104 40.800 0.106 0.000 1.086 18 D HN 0.592 nan 8.370 nan 0.000 0.504 19 A N 3.287 126.249 122.820 0.236 0.000 2.169 19 A HA 0.052 4.372 4.320 0.000 0.000 0.212 19 A C 1.889 179.587 177.584 0.190 0.000 1.153 19 A CA 0.399 52.549 52.037 0.187 0.000 0.756 19 A CB 0.115 19.224 19.000 0.182 0.000 0.813 19 A HN 0.477 nan 8.150 nan 0.000 0.471 20 V N -0.352 119.727 119.914 0.276 0.000 2.446 20 V HA -0.068 4.052 4.120 0.000 0.000 0.244 20 V C 2.286 178.492 176.094 0.187 0.000 1.039 20 V CA 1.660 64.104 62.300 0.239 0.000 1.045 20 V CB -0.452 31.579 31.823 0.347 0.000 0.681 20 V HN 0.531 nan 8.190 nan 0.000 0.459 21 R N -0.314 120.305 120.500 0.197 0.000 2.365 21 R HA 0.296 4.636 4.340 0.000 0.000 0.223 21 R C 1.273 177.633 176.300 0.101 0.000 0.899 21 R CA 0.614 56.796 56.100 0.138 0.000 1.059 21 R CB 0.621 31.007 30.300 0.143 0.000 1.086 21 R HN 0.490 nan 8.270 nan 0.000 0.522 22 G N 2.435 111.295 108.800 0.100 0.000 2.333 22 G HA2 -0.286 3.674 3.960 0.000 0.000 0.296 22 G HA3 -0.286 3.674 3.960 0.000 0.000 0.296 22 G C -0.157 174.777 174.900 0.057 0.000 1.059 22 G CA 0.664 45.806 45.100 0.071 0.000 1.050 22 G HN 0.449 nan 8.290 nan 0.000 0.508 23 S N -1.377 114.359 115.700 0.060 0.000 2.596 23 S HA 0.881 5.351 4.470 0.000 0.000 0.270 23 S C -2.945 171.667 174.600 0.021 0.000 1.155 23 S CA -1.197 57.028 58.200 0.041 0.000 0.827 23 S CB 3.084 66.314 63.200 0.049 0.000 1.130 23 S HN 0.186 nan 8.310 nan 0.000 0.467 24 P HA 0.316 nan 4.420 nan 0.000 0.269 24 P C -0.867 176.399 177.300 -0.056 0.000 1.217 24 P CA -0.107 62.973 63.100 -0.033 0.000 0.783 24 P CB 0.161 31.844 31.700 -0.028 0.000 0.898 25 A N 3.802 126.527 122.820 -0.159 0.000 2.341 25 A HA 0.446 4.766 4.320 0.000 0.000 0.326 25 A C 0.250 177.714 177.584 -0.199 0.000 1.402 25 A CA -0.585 51.263 52.037 -0.315 0.000 0.957 25 A CB -0.478 18.015 19.000 -0.845 0.000 1.151 25 A HN 0.556 nan 8.150 nan 0.000 0.533 26 I N 1.056 121.608 120.570 -0.030 0.000 2.566 26 I HA 0.359 4.529 4.170 0.000 0.000 0.303 26 I C 0.328 176.463 176.117 0.030 0.000 0.983 26 I CA -0.125 61.167 61.300 -0.013 0.000 1.235 26 I CB 0.931 38.932 38.000 0.002 0.000 1.386 26 I HN 0.842 nan 8.210 nan 0.000 0.494 27 N N 3.050 121.745 118.700 -0.009 0.000 2.747 27 N HA -0.119 4.622 4.740 0.000 0.000 0.249 27 N C -0.844 174.669 175.510 0.005 0.000 1.107 27 N CA 0.476 53.525 53.050 -0.002 0.000 0.707 27 N CB -0.714 37.782 38.487 0.015 0.000 1.054 27 N HN 0.472 nan 8.380 nan 0.000 0.555 28 V N 1.029 120.917 119.914 -0.042 0.000 2.406 28 V HA 0.522 4.642 4.120 0.000 0.000 0.272 28 V C 0.891 176.940 176.094 -0.076 0.000 1.043 28 V CA -0.464 61.792 62.300 -0.074 0.000 0.915 28 V CB 1.447 33.144 31.823 -0.210 0.000 0.988 28 V HN 0.325 nan 8.190 nan 0.000 0.466 29 A N 5.513 128.311 122.820 -0.037 0.000 2.363 29 A HA 0.702 5.022 4.320 0.000 0.000 0.270 29 A C -0.450 177.101 177.584 -0.055 0.000 1.121 29 A CA -0.285 51.725 52.037 -0.045 0.000 0.800 29 A CB 0.647 19.670 19.000 0.039 0.000 1.052 29 A HN 0.712 nan 8.150 nan 0.000 0.493 30 V N 4.371 124.190 119.914 -0.157 0.000 2.577 30 V HA 0.369 4.489 4.120 0.000 0.000 0.303 30 V C -0.643 175.242 176.094 -0.349 0.000 1.042 30 V CA -0.611 61.594 62.300 -0.159 0.000 0.872 30 V CB 1.613 33.339 31.823 -0.163 0.000 0.998 30 V HN 0.957 nan 8.190 nan 0.000 0.423 31 H N 2.770 121.768 119.070 -0.120 0.000 2.489 31 H HA 0.646 5.203 4.556 0.001 0.000 0.343 31 H C -0.990 174.115 175.328 -0.373 0.000 1.086 31 H CA -0.473 55.426 56.048 -0.249 0.000 1.198 31 H CB 2.595 32.250 29.762 -0.179 0.000 1.490 31 H HN 0.410 nan 8.280 nan 0.000 0.504 32 V N 4.366 124.055 119.914 -0.375 0.000 2.547 32 V HA 0.334 4.454 4.120 0.000 0.000 0.299 32 V C -0.544 175.238 176.094 -0.520 0.000 1.040 32 V CA -0.557 61.617 62.300 -0.210 0.000 0.913 32 V CB 1.187 33.063 31.823 0.088 0.000 0.992 32 V HN 0.472 nan 8.190 nan 0.000 0.449 33 F N 2.592 122.640 119.950 0.162 0.000 2.563 33 F HA 0.690 5.218 4.527 0.001 0.000 0.316 33 F C 0.118 176.028 175.800 0.182 0.000 1.076 33 F CA -0.730 57.382 58.000 0.186 0.000 0.921 33 F CB 1.979 40.981 39.000 0.002 0.000 1.209 33 F HN 0.278 nan 8.300 nan 0.000 0.462 34 R N 1.792 122.486 120.500 0.323 0.000 2.562 34 R HA 0.465 4.805 4.340 0.000 0.000 0.298 34 R C -0.920 175.349 176.300 -0.052 0.000 0.961 34 R CA -1.115 54.865 56.100 -0.199 0.000 0.881 34 R CB 1.428 31.405 30.300 -0.538 0.000 1.159 34 R HN 0.423 nan 8.270 nan 0.000 0.450 35 K N 2.232 122.416 120.400 -0.361 0.000 2.416 35 K HA 0.229 4.550 4.320 0.000 0.000 0.283 35 K C -0.854 175.523 176.600 -0.373 0.000 1.037 35 K CA 0.214 56.133 56.287 -0.614 0.000 0.995 35 K CB 1.130 33.246 32.500 -0.640 0.000 0.938 35 K HN 0.642 nan 8.250 nan 0.000 0.475 36 A N 3.240 125.868 122.820 -0.320 0.000 2.256 36 A HA 0.632 4.952 4.320 0.000 0.000 0.318 36 A C 1.197 178.665 177.584 -0.193 0.000 1.103 36 A CA 0.055 51.977 52.037 -0.192 0.000 0.860 36 A CB 0.627 19.560 19.000 -0.111 0.000 1.182 36 A HN 0.798 nan 8.150 nan 0.000 0.501 37 A N 0.430 123.171 122.820 -0.132 0.000 1.909 37 A HA -0.291 4.029 4.320 0.000 0.000 0.221 37 A C 1.383 178.897 177.584 -0.117 0.000 1.223 37 A CA 2.782 54.753 52.037 -0.110 0.000 0.658 37 A CB -1.166 17.790 19.000 -0.074 0.000 0.831 37 A HN 0.818 nan 8.150 nan 0.000 0.462 38 D N -1.450 118.883 120.400 -0.112 0.000 2.218 38 D HA 0.072 4.712 4.640 0.000 0.000 0.204 38 D C 0.454 176.665 176.300 -0.147 0.000 0.976 38 D CA 1.294 55.230 54.000 -0.106 0.000 0.853 38 D CB -0.345 40.402 40.800 -0.088 0.000 0.939 38 D HN 0.638 nan 8.370 nan 0.000 0.481 39 D N -2.433 117.839 120.400 -0.212 0.000 3.102 39 D HA -0.125 4.515 4.640 0.000 0.000 0.210 39 D C -0.200 175.865 176.300 -0.392 0.000 1.077 39 D CA 1.170 54.988 54.000 -0.303 0.000 0.969 39 D CB -1.165 39.502 40.800 -0.221 0.000 1.084 39 D HN 0.389 nan 8.370 nan 0.000 0.432 40 T N -3.313 111.055 114.554 -0.310 0.000 2.833 40 T HA 0.557 4.907 4.350 0.000 0.000 0.292 40 T C 0.073 174.529 174.700 -0.407 0.000 1.031 40 T CA -0.516 61.423 62.100 -0.267 0.000 0.937 40 T CB 0.784 69.598 68.868 -0.089 0.000 1.256 40 T HN 0.209 nan 8.240 nan 0.000 0.551 41 W N 1.309 122.558 121.300 -0.086 0.000 2.411 41 W HA 0.442 5.101 4.660 -0.001 0.000 0.317 41 W C -0.351 176.208 176.519 0.065 0.000 1.030 41 W CA -0.755 56.550 57.345 -0.066 0.000 1.239 41 W CB 1.101 30.402 29.460 -0.265 0.000 1.304 41 W HN 0.773 nan 8.180 nan 0.000 0.437 42 E N 3.583 124.024 120.200 0.401 0.000 2.191 42 E HA 0.490 4.840 4.350 0.000 0.000 0.278 42 E C -2.523 174.415 176.600 0.564 0.000 0.972 42 E CA -2.437 54.194 56.400 0.386 0.000 0.804 42 E CB 1.173 31.005 29.700 0.219 0.000 1.110 42 E HN -0.005 nan 8.360 nan 0.000 0.394 43 P HA -0.067 nan 4.420 nan 0.000 0.267 43 P C -1.117 176.322 177.300 0.231 0.000 1.200 43 P CA 0.165 63.426 63.100 0.268 0.000 0.772 43 P CB 0.304 32.148 31.700 0.239 0.000 0.855 44 F N 2.189 122.082 119.950 -0.095 0.000 2.212 44 F HA 0.573 5.100 4.527 -0.000 0.000 0.262 44 F C -0.237 175.542 175.800 -0.035 0.000 0.906 44 F CA 0.456 58.453 58.000 -0.005 0.000 1.127 44 F CB 0.153 39.205 39.000 0.087 0.000 1.178 44 F HN 0.359 nan 8.300 nan 0.000 0.779 45 A N -0.137 122.621 122.820 -0.103 0.000 2.556 45 A HA 0.747 5.068 4.320 0.000 0.000 0.294 45 A C -1.147 176.328 177.584 -0.182 0.000 1.091 45 A CA -0.100 51.834 52.037 -0.172 0.000 0.704 45 A CB 1.413 20.340 19.000 -0.121 0.000 1.300 45 A HN 0.189 nan 8.150 nan 0.000 0.406 46 S N -0.966 114.609 115.700 -0.208 0.000 2.543 46 S HA 0.806 5.276 4.470 0.000 0.000 0.274 46 S C -0.461 173.988 174.600 -0.252 0.000 1.149 46 S CA 0.341 58.355 58.200 -0.310 0.000 0.866 46 S CB 1.487 64.519 63.200 -0.279 0.000 1.111 46 S HN 2.504 nan 8.310 nan 0.000 0.457 47 G N 2.283 110.914 108.800 -0.282 0.000 2.488 47 G HA2 0.540 4.500 3.960 0.000 0.000 0.301 47 G HA3 0.540 4.500 3.960 0.000 0.000 0.301 47 G C -2.333 172.452 174.900 -0.191 0.000 1.339 47 G CA -0.723 44.258 45.100 -0.198 0.000 0.803 47 G HN 0.657 nan 8.290 nan 0.000 0.482 48 K N 0.864 121.184 120.400 -0.134 0.000 2.397 48 K HA 0.540 4.860 4.320 0.000 0.000 0.253 48 K C 0.030 176.569 176.600 -0.103 0.000 0.932 48 K CA -0.663 55.561 56.287 -0.105 0.000 0.795 48 K CB 2.047 34.505 32.500 -0.069 0.000 1.159 48 K HN 0.807 nan 8.250 nan 0.000 0.424 49 T N -0.448 114.039 114.554 -0.111 0.000 2.932 49 T HA 0.038 4.388 4.350 0.000 0.000 0.312 49 T C 0.875 175.528 174.700 -0.078 0.000 1.071 49 T CA -0.580 61.450 62.100 -0.118 0.000 1.128 49 T CB 0.798 69.583 68.868 -0.139 0.000 0.984 49 T HN 0.572 nan 8.240 nan 0.000 0.549 50 S N 1.898 117.558 115.700 -0.068 0.000 2.625 50 S HA 0.178 4.648 4.470 0.000 0.000 0.262 50 S C 1.227 175.813 174.600 -0.023 0.000 1.223 50 S CA -0.766 57.417 58.200 -0.029 0.000 0.993 50 S CB 0.269 63.471 63.200 0.004 0.000 1.051 50 S HN 0.758 nan 8.310 nan 0.000 0.562 51 E N 0.729 120.924 120.200 -0.008 0.000 2.267 51 E HA -0.104 4.246 4.350 0.000 0.000 0.197 51 E C 1.782 178.380 176.600 -0.003 0.000 0.998 51 E CA 1.480 57.879 56.400 -0.003 0.000 0.830 51 E CB -0.389 29.312 29.700 0.003 0.000 0.751 51 E HN 0.765 nan 8.360 nan 0.000 0.491 52 S N -1.147 114.552 115.700 -0.002 0.000 2.597 52 S HA 0.298 4.768 4.470 0.000 0.000 0.224 52 S C 1.368 175.954 174.600 -0.024 0.000 0.955 52 S CA 0.333 58.533 58.200 -0.000 0.000 0.933 52 S CB 0.494 63.708 63.200 0.023 0.000 0.788 52 S HN 0.241 nan 8.310 nan 0.000 0.488 53 G N 0.678 109.449 108.800 -0.049 0.000 2.203 53 G HA2 -0.258 3.702 3.960 0.000 0.000 0.263 53 G HA3 -0.258 3.702 3.960 0.000 0.000 0.263 53 G C -0.294 174.536 174.900 -0.116 0.000 1.012 53 G CA 0.435 45.480 45.100 -0.091 0.000 0.749 53 G HN 0.637 nan 8.290 nan 0.000 0.512 54 E N -1.013 119.117 120.200 -0.116 0.000 2.221 54 E HA 0.762 5.112 4.350 0.000 0.000 0.268 54 E C -0.372 175.986 176.600 -0.402 0.000 0.933 54 E CA -0.887 55.368 56.400 -0.241 0.000 0.809 54 E CB 2.185 31.782 29.700 -0.172 0.000 1.190 54 E HN 0.119 nan 8.360 nan 0.000 0.406 55 L N 3.612 124.468 121.223 -0.611 0.000 2.441 55 L HA 0.434 4.774 4.340 0.000 0.000 0.270 55 L C -1.320 175.195 176.870 -0.592 0.000 0.973 55 L CA -0.458 54.092 54.840 -0.484 0.000 0.842 55 L CB 0.883 42.777 42.059 -0.274 0.000 1.239 55 L HN 0.707 nan 8.230 nan 0.000 0.406 56 H N 2.331 121.355 119.070 -0.075 0.000 2.946 56 H HA 0.395 4.951 4.556 0.000 0.000 0.365 56 H C 0.315 175.596 175.328 -0.078 0.000 1.197 56 H CA -0.389 55.613 56.048 -0.075 0.000 1.131 56 H CB 2.299 32.024 29.762 -0.062 0.000 1.849 56 H HN 0.728 nan 8.280 nan 0.000 0.555 57 G N 1.297 110.132 108.800 0.058 0.000 2.326 57 G HA2 -0.233 3.728 3.960 0.000 0.000 0.286 57 G HA3 -0.233 3.728 3.960 0.000 0.000 0.286 57 G C 0.514 175.386 174.900 -0.047 0.000 1.096 57 G CA 0.385 45.485 45.100 -0.001 0.000 1.003 57 G HN 0.538 nan 8.290 nan 0.000 0.503 58 L N -1.187 119.991 121.223 -0.075 0.000 2.209 58 L HA 0.301 4.641 4.340 0.000 0.000 0.207 58 L C 1.627 178.425 176.870 -0.120 0.000 1.094 58 L CA 1.661 56.439 54.840 -0.104 0.000 0.790 58 L CB 0.335 42.329 42.059 -0.109 0.000 0.932 58 L HN 0.506 nan 8.230 nan 0.000 0.447 59 T N -2.133 112.364 114.554 -0.095 0.000 2.665 59 T HA 0.386 4.736 4.350 0.000 0.000 0.303 59 T C -1.056 173.634 174.700 -0.017 0.000 1.334 59 T CA -0.185 61.880 62.100 -0.059 0.000 1.011 59 T CB 1.705 70.595 68.868 0.037 0.000 1.573 59 T HN 0.125 nan 8.240 nan 0.000 0.492 60 T N -1.007 113.576 114.554 0.048 0.000 2.916 60 T HA 0.561 4.911 4.350 0.000 0.000 0.292 60 T C 0.695 175.485 174.700 0.150 0.000 1.064 60 T CA -0.502 61.640 62.100 0.069 0.000 1.011 60 T CB 1.741 70.636 68.868 0.046 0.000 1.152 60 T HN 0.612 nan 8.240 nan 0.000 0.510 61 E N 0.175 120.455 120.200 0.132 0.000 2.204 61 E HA -0.141 4.210 4.350 0.000 0.000 0.195 61 E C 1.922 178.622 176.600 0.167 0.000 0.990 61 E CA 1.527 58.031 56.400 0.173 0.000 0.821 61 E CB 0.047 29.823 29.700 0.126 0.000 0.750 61 E HN 0.903 nan 8.360 nan 0.000 0.477 62 E N 0.850 121.128 120.200 0.130 0.000 2.072 62 E HA -0.237 4.113 4.350 0.000 0.000 0.190 62 E C 2.116 178.808 176.600 0.153 0.000 0.982 62 E CA 0.852 57.321 56.400 0.116 0.000 0.803 62 E CB -0.166 29.581 29.700 0.079 0.000 0.755 62 E HN 0.166 nan 8.360 nan 0.000 0.453 63 Q N -0.222 119.690 119.800 0.187 0.000 2.245 63 Q HA -0.050 4.290 4.340 0.000 0.000 0.201 63 Q C -0.033 176.233 176.000 0.444 0.000 0.955 63 Q CA 0.205 56.163 55.803 0.257 0.000 0.870 63 Q CB 0.092 28.938 28.738 0.181 0.000 0.945 63 Q HN 0.276 nan 8.270 nan 0.000 0.461 64 F N 3.097 123.191 119.950 0.240 0.000 2.619 64 F HA 0.184 4.711 4.527 -0.000 0.000 0.350 64 F C -0.186 175.718 175.800 0.173 0.000 1.259 64 F CA -1.039 57.096 58.000 0.225 0.000 1.204 64 F CB -0.178 38.894 39.000 0.120 0.000 1.556 64 F HN -0.135 nan 8.300 nan 0.000 0.650 65 V N 1.210 121.150 119.914 0.044 0.000 3.109 65 V HA 0.468 4.588 4.120 0.000 0.000 0.317 65 V C 0.281 176.276 176.094 -0.166 0.000 1.074 65 V CA -1.187 61.080 62.300 -0.056 0.000 1.033 65 V CB 1.009 32.846 31.823 0.024 0.000 1.111 65 V HN 0.454 nan 8.190 nan 0.000 0.458 66 E N 1.007 121.131 120.200 -0.128 0.000 2.481 66 E HA 0.444 4.794 4.350 0.000 0.000 0.263 66 E C 0.389 176.919 176.600 -0.118 0.000 0.992 66 E CA 1.146 57.480 56.400 -0.110 0.000 0.938 66 E CB 0.383 30.048 29.700 -0.058 0.000 0.933 66 E HN 1.248 nan 8.360 nan 0.000 0.453 67 G N 1.724 110.447 108.800 -0.128 0.000 2.343 67 G HA2 0.162 4.122 3.960 0.000 0.000 0.289 67 G HA3 0.162 4.122 3.960 0.000 0.000 0.289 67 G C -1.343 173.372 174.900 -0.310 0.000 1.295 67 G CA -1.083 43.865 45.100 -0.254 0.000 0.869 67 G HN 0.390 nan 8.290 nan 0.000 0.522 68 I N 0.789 121.094 120.570 -0.442 0.000 2.336 68 I HA 0.504 4.674 4.170 0.000 0.000 0.292 68 I C -0.831 174.985 176.117 -0.501 0.000 0.991 68 I CA -0.625 60.471 61.300 -0.341 0.000 1.227 68 I CB 1.296 39.172 38.000 -0.205 0.000 1.366 68 I HN 0.390 nan 8.210 nan 0.000 0.466 69 Y N 4.551 124.611 120.300 -0.400 0.000 2.509 69 Y HA 0.531 5.082 4.550 0.000 0.000 0.341 69 Y C -0.062 175.697 175.900 -0.235 0.000 1.038 69 Y CA -0.975 56.928 58.100 -0.328 0.000 1.089 69 Y CB 1.819 39.925 38.460 -0.591 0.000 1.241 69 Y HN 0.386 nan 8.280 nan 0.000 0.468 70 K N 1.365 121.788 120.400 0.038 0.000 2.426 70 K HA 0.724 5.044 4.320 0.000 0.000 0.254 70 K C -2.049 174.580 176.600 0.049 0.000 0.936 70 K CA -0.620 55.583 56.287 -0.140 0.000 0.801 70 K CB 1.416 33.408 32.500 -0.846 0.000 1.139 70 K HN 0.513 nan 8.250 nan 0.000 0.424 71 V N 3.810 123.777 119.914 0.088 0.000 2.350 71 V HA 0.287 4.407 4.120 0.000 0.000 0.285 71 V C -0.541 175.561 176.094 0.012 0.000 1.014 71 V CA -0.736 61.613 62.300 0.081 0.000 0.831 71 V CB 1.181 33.081 31.823 0.129 0.000 1.000 71 V HN 0.798 nan 8.190 nan 0.000 0.433 72 E N 5.006 125.211 120.200 0.009 0.000 2.129 72 E HA 0.563 4.913 4.350 0.000 0.000 0.268 72 E C -1.183 175.400 176.600 -0.028 0.000 0.900 72 E CA -0.648 55.716 56.400 -0.059 0.000 0.755 72 E CB 1.292 30.952 29.700 -0.067 0.000 1.117 72 E HN 0.679 nan 8.360 nan 0.000 0.410 73 I N 3.991 124.526 120.570 -0.059 0.000 2.312 73 I HA 0.096 4.266 4.170 0.000 0.000 0.290 73 I C -0.042 176.074 176.117 -0.001 0.000 1.008 73 I CA -0.588 60.677 61.300 -0.058 0.000 1.226 73 I CB 1.190 39.114 38.000 -0.126 0.000 1.371 73 I HN 0.498 nan 8.210 nan 0.000 0.468 74 D N 4.931 125.349 120.400 0.029 0.000 2.545 74 D HA -0.012 4.628 4.640 0.000 0.000 0.227 74 D C 1.506 177.839 176.300 0.055 0.000 1.150 74 D CA 0.000 54.045 54.000 0.075 0.000 1.046 74 D CB 0.522 41.376 40.800 0.091 0.000 1.098 74 D HN 0.675 nan 8.370 nan 0.000 0.502 75 T N -0.179 114.414 114.554 0.065 0.000 2.904 75 T HA -0.151 4.199 4.350 0.000 0.000 0.267 75 T C 1.741 176.561 174.700 0.199 0.000 1.059 75 T CA 0.592 62.742 62.100 0.083 0.000 1.137 75 T CB -0.059 68.881 68.868 0.120 0.000 0.879 75 T HN 0.217 nan 8.240 nan 0.000 0.467 76 K N 0.868 121.388 120.400 0.200 0.000 2.148 76 K HA -0.021 4.299 4.320 0.000 0.000 0.204 76 K C 2.495 179.195 176.600 0.168 0.000 1.050 76 K CA 1.088 57.505 56.287 0.217 0.000 0.942 76 K CB -0.358 32.219 32.500 0.129 0.000 0.724 76 K HN 0.358 nan 8.250 nan 0.000 0.446 77 S N 0.131 115.899 115.700 0.114 0.000 2.368 77 S HA -0.159 4.311 4.470 0.000 0.000 0.225 77 S C 1.588 176.210 174.600 0.036 0.000 1.030 77 S CA 1.143 59.386 58.200 0.071 0.000 0.999 77 S CB -0.396 62.841 63.200 0.062 0.000 0.844 77 S HN 0.441 nan 8.310 nan 0.000 0.459 78 Y N 0.646 120.877 120.300 -0.116 0.000 2.145 78 Y HA -0.206 4.343 4.550 -0.000 0.000 0.286 78 Y C 1.828 177.564 175.900 -0.272 0.000 1.145 78 Y CA 1.612 59.547 58.100 -0.274 0.000 1.148 78 Y CB -0.471 37.718 38.460 -0.451 0.000 0.981 78 Y HN 0.325 nan 8.280 nan 0.000 0.507 79 W N 0.579 121.891 121.300 0.019 0.000 2.418 79 W HA -0.067 4.593 4.660 -0.000 0.000 0.292 79 W C 2.468 178.942 176.519 -0.075 0.000 1.213 79 W CA 0.948 58.264 57.345 -0.047 0.000 1.283 79 W CB -0.268 29.227 29.460 0.057 0.000 1.119 79 W HN -0.161 nan 8.180 nan 0.000 0.542 80 K N 0.407 120.906 120.400 0.164 0.000 2.044 80 K HA -0.222 4.098 4.320 0.000 0.000 0.210 80 K C 2.181 178.792 176.600 0.018 0.000 1.049 80 K CA 1.675 58.011 56.287 0.081 0.000 0.927 80 K CB -0.569 31.965 32.500 0.057 0.000 0.713 80 K HN 0.142 nan 8.250 nan 0.000 0.443 81 A N 0.491 123.283 122.820 -0.047 0.000 2.070 81 A HA -0.123 4.197 4.320 0.000 0.000 0.220 81 A C 1.722 179.250 177.584 -0.094 0.000 1.159 81 A CA 1.185 53.169 52.037 -0.089 0.000 0.656 81 A CB -0.100 18.800 19.000 -0.166 0.000 0.800 81 A HN 0.147 nan 8.150 nan 0.000 0.453 82 L N -1.734 119.440 121.223 -0.082 0.000 2.640 82 L HA 0.311 4.651 4.340 0.000 0.000 0.230 82 L C 1.561 178.455 176.870 0.041 0.000 1.123 82 L CA 0.984 55.804 54.840 -0.034 0.000 0.900 82 L CB -0.311 41.725 42.059 -0.039 0.000 1.146 82 L HN 0.626 nan 8.230 nan 0.000 0.484 83 G N 0.300 109.129 108.800 0.048 0.000 2.137 83 G HA2 -0.251 3.709 3.960 0.000 0.000 0.237 83 G HA3 -0.251 3.709 3.960 0.000 0.000 0.237 83 G C 0.306 175.252 174.900 0.077 0.000 1.002 83 G CA 0.258 45.389 45.100 0.052 0.000 0.702 83 G HN 0.278 nan 8.290 nan 0.000 0.515 84 I N 0.840 121.483 120.570 0.122 0.000 2.378 84 I HA 0.414 4.584 4.170 0.000 0.000 0.291 84 I C 0.471 176.646 176.117 0.096 0.000 0.992 84 I CA -0.724 60.642 61.300 0.111 0.000 1.154 84 I CB 2.005 40.089 38.000 0.140 0.000 1.315 84 I HN 0.096 nan 8.210 nan 0.000 0.448 85 S N 8.034 123.764 115.700 0.048 0.000 2.422 85 S HA 0.346 4.816 4.470 0.000 0.000 0.283 85 S C -1.970 172.596 174.600 -0.057 0.000 1.163 85 S CA -1.092 57.126 58.200 0.030 0.000 1.054 85 S CB 0.202 63.432 63.200 0.050 0.000 0.967 85 S HN 0.412 nan 8.310 nan 0.000 0.499 86 P HA 0.265 nan 4.420 nan 0.000 0.280 86 P C 0.317 177.397 177.300 -0.368 0.000 1.272 86 P CA -0.658 62.295 63.100 -0.245 0.000 0.819 86 P CB 0.707 32.434 31.700 0.045 0.000 1.122 87 F N 0.548 120.060 119.950 -0.729 0.000 2.188 87 F HA 0.099 4.627 4.527 0.001 0.000 0.289 87 F C 0.895 176.425 175.800 -0.450 0.000 1.082 87 F CA 0.666 58.219 58.000 -0.745 0.000 1.282 87 F CB -0.773 37.605 39.000 -1.036 0.000 1.060 87 F HN 0.273 nan 8.300 nan 0.000 0.493 88 H N 1.075 120.078 119.070 -0.113 0.000 2.764 88 H HA 0.108 4.664 4.556 0.000 0.000 0.341 88 H C 1.200 176.441 175.328 -0.144 0.000 1.072 88 H CA 0.105 56.097 56.048 -0.094 0.000 1.444 88 H CB 0.570 30.420 29.762 0.148 0.000 1.458 88 H HN 0.122 nan 8.280 nan 0.000 0.572 89 E N 2.022 122.143 120.200 -0.132 0.000 2.072 89 E HA -0.065 4.286 4.350 0.000 0.000 0.190 89 E C 0.413 176.942 176.600 -0.120 0.000 0.982 89 E CA 1.161 57.447 56.400 -0.190 0.000 0.803 89 E CB 0.168 29.675 29.700 -0.322 0.000 0.755 89 E HN 0.826 nan 8.360 nan 0.000 0.453 90 H N -3.574 115.541 119.070 0.075 0.000 2.904 90 H HA 0.608 5.164 4.556 -0.000 0.000 0.290 90 H C -1.390 173.887 175.328 -0.085 0.000 1.437 90 H CA -0.761 55.291 56.048 0.006 0.000 1.147 90 H CB 0.728 30.480 29.762 -0.016 0.000 1.824 90 H HN -0.038 nan 8.280 nan 0.000 0.505 91 A N 1.136 123.964 122.820 0.014 0.000 2.303 91 A HA 0.498 4.818 4.320 0.000 0.000 0.320 91 A C -0.470 177.068 177.584 -0.076 0.000 1.192 91 A CA -0.584 51.223 52.037 -0.383 0.000 0.821 91 A CB 1.118 19.396 19.000 -1.203 0.000 1.188 91 A HN 0.623 nan 8.150 nan 0.000 0.492 92 E N 0.882 121.113 120.200 0.051 0.000 2.212 92 E HA 0.592 4.942 4.350 0.000 0.000 0.268 92 E C -1.357 175.289 176.600 0.076 0.000 0.902 92 E CA -0.575 55.845 56.400 0.033 0.000 0.779 92 E CB 2.327 32.051 29.700 0.041 0.000 1.172 92 E HN 0.401 nan 8.360 nan 0.000 0.409 93 V N 3.347 123.309 119.914 0.080 0.000 2.588 93 V HA 0.425 4.545 4.120 0.000 0.000 0.304 93 V C -0.894 175.345 176.094 0.240 0.000 1.042 93 V CA -0.761 61.638 62.300 0.166 0.000 0.877 93 V CB 1.875 33.782 31.823 0.140 0.000 0.996 93 V HN 0.405 nan 8.190 nan 0.000 0.425 94 V N 6.141 126.223 119.914 0.279 0.000 2.525 94 V HA 0.690 4.810 4.120 0.000 0.000 0.299 94 V C -0.715 175.596 176.094 0.361 0.000 1.034 94 V CA -0.563 61.893 62.300 0.260 0.000 0.863 94 V CB 1.253 33.187 31.823 0.185 0.000 0.999 94 V HN 0.822 nan 8.190 nan 0.000 0.423 95 F N 1.044 121.073 119.950 0.132 0.000 2.662 95 F HA 0.842 5.370 4.527 0.000 0.000 0.312 95 F C -0.350 175.519 175.800 0.114 0.000 1.113 95 F CA -0.889 57.176 58.000 0.109 0.000 0.951 95 F CB 1.571 40.619 39.000 0.080 0.000 1.344 95 F HN 0.224 nan 8.300 nan 0.000 0.462 96 T N 1.694 116.352 114.554 0.174 0.000 2.771 96 T HA 0.582 4.933 4.350 0.000 0.000 0.291 96 T C 0.326 175.111 174.700 0.141 0.000 0.954 96 T CA -0.039 62.098 62.100 0.061 0.000 1.045 96 T CB 1.258 70.166 68.868 0.066 0.000 0.917 96 T HN 0.884 nan 8.240 nan 0.000 0.484 97 A N 3.958 126.783 122.820 0.008 0.000 3.163 97 A HA 0.265 4.586 4.320 0.000 0.000 0.283 97 A C 1.316 178.914 177.584 0.023 0.000 1.412 97 A CA -0.469 51.525 52.037 -0.072 0.000 1.053 97 A CB -0.524 18.186 19.000 -0.483 0.000 1.082 97 A HN 0.646 nan 8.150 nan 0.000 0.639 98 N N 0.651 119.429 118.700 0.129 0.000 2.284 98 N HA 0.007 4.747 4.740 0.000 0.000 0.210 98 N C 0.568 176.177 175.510 0.166 0.000 1.029 98 N CA 1.113 54.232 53.050 0.115 0.000 1.039 98 N CB -0.116 38.427 38.487 0.093 0.000 1.268 98 N HN 0.462 nan 8.380 nan 0.000 0.546 99 D N -1.432 119.069 120.400 0.169 0.000 4.520 99 D HA -0.238 4.402 4.640 0.000 0.000 0.212 99 D C 1.358 177.706 176.300 0.080 0.000 0.773 99 D CA 2.897 56.978 54.000 0.136 0.000 1.822 99 D CB -1.387 39.512 40.800 0.165 0.000 1.073 99 D HN 0.442 nan 8.370 nan 0.000 0.411 100 S N -0.309 115.431 115.700 0.068 0.000 2.738 100 S HA 0.567 5.037 4.470 0.000 0.000 0.216 100 S C 0.961 175.589 174.600 0.047 0.000 0.968 100 S CA 0.789 59.016 58.200 0.044 0.000 0.879 100 S CB 0.967 64.184 63.200 0.028 0.000 0.837 100 S HN 0.860 nan 8.310 nan 0.000 0.622 101 G N 1.012 109.847 108.800 0.058 0.000 2.870 101 G HA2 0.653 4.614 3.960 0.000 0.000 0.299 101 G HA3 0.653 4.614 3.960 0.000 0.000 0.299 101 G C -3.489 171.466 174.900 0.092 0.000 1.324 101 G CA -1.496 43.638 45.100 0.057 0.000 0.808 101 G HN 0.254 nan 8.290 nan 0.000 0.535 102 P HA 0.458 nan 4.420 nan 0.000 0.271 102 P C -0.110 177.322 177.300 0.221 0.000 1.218 102 P CA -0.051 63.148 63.100 0.165 0.000 0.780 102 P CB 1.869 33.615 31.700 0.077 0.000 0.901 103 R N 2.231 122.916 120.500 0.309 0.000 2.732 103 R HA 0.540 4.880 4.340 0.000 0.000 0.099 103 R C -0.729 175.596 176.300 0.041 0.000 0.977 103 R CA -0.004 56.142 56.100 0.078 0.000 0.796 103 R CB 0.599 30.802 30.300 -0.161 0.000 0.680 103 R HN 0.086 nan 8.270 nan 0.000 0.360 104 R N 0.413 120.809 120.500 -0.173 0.000 2.575 104 R HA 0.334 4.675 4.340 0.000 0.000 0.292 104 R C -1.668 174.479 176.300 -0.255 0.000 1.246 104 R CA -0.569 55.467 56.100 -0.107 0.000 0.973 104 R CB 0.666 30.919 30.300 -0.079 0.000 1.187 104 R HN 0.397 nan 8.270 nan 0.000 0.478 105 Y N 0.558 120.846 120.300 -0.021 0.000 2.335 105 Y HA 0.471 5.021 4.550 0.001 0.000 0.338 105 Y C 0.466 176.294 175.900 -0.119 0.000 0.977 105 Y CA -0.409 57.643 58.100 -0.079 0.000 1.114 105 Y CB 2.246 40.660 38.460 -0.078 0.000 1.182 105 Y HN 0.231 nan 8.280 nan 0.000 0.463 106 T N 5.416 119.974 114.554 0.008 0.000 2.815 106 T HA 0.467 4.817 4.350 0.000 0.000 0.289 106 T C -0.557 174.109 174.700 -0.058 0.000 1.000 106 T CA -0.542 61.539 62.100 -0.031 0.000 0.958 106 T CB 0.414 69.264 68.868 -0.031 0.000 0.944 106 T HN 0.267 nan 8.240 nan 0.000 0.442 107 I N 3.438 123.959 120.570 -0.082 0.000 2.312 107 I HA 0.625 4.795 4.170 0.000 0.000 0.290 107 I C 0.388 176.462 176.117 -0.071 0.000 1.008 107 I CA -0.770 60.471 61.300 -0.099 0.000 1.226 107 I CB 0.624 38.550 38.000 -0.124 0.000 1.371 107 I HN 0.663 nan 8.210 nan 0.000 0.468 108 A N 5.525 128.314 122.820 -0.051 0.000 2.374 108 A HA 0.969 5.289 4.320 0.000 0.000 0.317 108 A C -0.673 176.899 177.584 -0.021 0.000 1.094 108 A CA -0.542 51.470 52.037 -0.041 0.000 0.765 108 A CB 1.840 20.823 19.000 -0.028 0.000 1.268 108 A HN 0.804 nan 8.150 nan 0.000 0.438 109 A N 0.870 123.675 122.820 -0.025 0.000 2.455 109 A HA 0.667 4.988 4.320 0.000 0.000 0.300 109 A C -1.560 176.028 177.584 0.006 0.000 1.040 109 A CA -0.375 51.663 52.037 0.002 0.000 0.697 109 A CB 1.286 20.259 19.000 -0.045 0.000 1.265 109 A HN 1.730 nan 8.150 nan 0.000 0.407 110 L N 2.889 124.150 121.223 0.064 0.000 2.333 110 L HA 0.789 5.129 4.340 0.000 0.000 0.280 110 L C -1.322 175.637 176.870 0.148 0.000 1.004 110 L CA -0.318 54.569 54.840 0.077 0.000 0.820 110 L CB 1.139 43.246 42.059 0.079 0.000 1.247 110 L HN 0.625 nan 8.230 nan 0.000 0.416 111 L N 3.932 125.259 121.223 0.174 0.000 2.346 111 L HA 0.733 5.073 4.340 0.000 0.000 0.274 111 L C -0.037 177.146 176.870 0.522 0.000 1.007 111 L CA -0.461 54.589 54.840 0.349 0.000 0.818 111 L CB 1.923 44.158 42.059 0.294 0.000 1.284 111 L HN 0.589 nan 8.230 nan 0.000 0.424 112 S N 0.984 116.961 115.700 0.462 0.000 2.599 112 S HA 0.457 4.927 4.470 0.000 0.000 0.287 112 S C -2.047 172.502 174.600 -0.085 0.000 1.105 112 S CA -0.986 57.340 58.200 0.209 0.000 0.899 112 S CB 2.410 65.694 63.200 0.141 0.000 1.100 112 S HN 0.358 nan 8.310 nan 0.000 0.482 113 P HA -0.086 nan 4.420 nan 0.000 0.216 113 P C 0.167 177.257 177.300 -0.350 0.000 1.153 113 P CA 1.490 64.093 63.100 -0.829 0.000 0.858 113 P CB 0.055 31.370 31.700 -0.643 0.000 0.789 114 Y N -1.971 118.267 120.300 -0.103 0.000 2.555 114 Y HA 0.419 4.969 4.550 0.000 0.000 0.259 114 Y C 0.978 176.926 175.900 0.080 0.000 1.179 114 Y CA 0.026 58.103 58.100 -0.038 0.000 1.230 114 Y CB 0.585 38.954 38.460 -0.152 0.000 1.146 114 Y HN -0.129 nan 8.280 nan 0.000 0.526 115 S N -0.502 115.374 115.700 0.295 0.000 2.615 115 S HA 0.668 5.139 4.470 0.000 0.000 0.269 115 S C -2.058 172.739 174.600 0.328 0.000 1.161 115 S CA -0.532 57.828 58.200 0.267 0.000 0.817 115 S CB 1.090 64.371 63.200 0.135 0.000 1.131 115 S HN 0.154 nan 8.310 nan 0.000 0.467 116 Y N -0.596 119.762 120.300 0.096 0.000 2.558 116 Y HA 0.784 5.334 4.550 -0.000 0.000 0.333 116 Y C -0.870 175.047 175.900 0.028 0.000 1.125 116 Y CA -0.764 57.367 58.100 0.052 0.000 1.039 116 Y CB 0.887 39.348 38.460 0.002 0.000 1.331 116 Y HN 0.598 nan 8.280 nan 0.000 0.456 117 S N 1.865 117.701 115.700 0.226 0.000 2.542 117 S HA 0.847 5.317 4.470 0.000 0.000 0.293 117 S C -1.287 173.421 174.600 0.179 0.000 1.089 117 S CA -0.014 58.260 58.200 0.124 0.000 0.961 117 S CB 2.107 65.346 63.200 0.065 0.000 1.062 117 S HN 1.172 nan 8.310 nan 0.000 0.483 118 T N 1.465 116.098 114.554 0.132 0.000 2.900 118 T HA 0.686 5.036 4.350 0.000 0.000 0.303 118 T C -1.254 173.480 174.700 0.056 0.000 1.142 118 T CA -0.284 61.879 62.100 0.105 0.000 1.007 118 T CB 1.925 70.881 68.868 0.147 0.000 1.156 118 T HN 0.803 nan 8.240 nan 0.000 0.490 119 T N 1.324 115.894 114.554 0.027 0.000 2.900 119 T HA 0.773 5.123 4.350 0.000 0.000 0.303 119 T C -1.510 173.179 174.700 -0.018 0.000 1.142 119 T CA -0.263 61.843 62.100 0.009 0.000 1.007 119 T CB 1.310 70.183 68.868 0.009 0.000 1.156 119 T HN 0.959 nan 8.240 nan 0.000 0.490 120 A N 2.564 125.368 122.820 -0.027 0.000 2.330 120 A HA 0.769 5.090 4.320 0.000 0.000 0.327 120 A C -0.904 176.660 177.584 -0.033 0.000 1.155 120 A CA -0.545 51.462 52.037 -0.049 0.000 0.803 120 A CB 1.243 20.208 19.000 -0.060 0.000 1.208 120 A HN 0.726 nan 8.150 nan 0.000 0.477 121 V N 3.128 123.017 119.914 -0.042 0.000 2.357 121 V HA 0.379 4.499 4.120 0.000 0.000 0.284 121 V C -0.452 175.589 176.094 -0.089 0.000 1.018 121 V CA -0.460 61.810 62.300 -0.049 0.000 0.841 121 V CB 1.290 33.089 31.823 -0.041 0.000 0.991 121 V HN 0.600 nan 8.190 nan 0.000 0.437 122 V N 4.685 124.534 119.914 -0.109 0.000 2.313 122 V HA 0.575 4.695 4.120 0.000 0.000 0.278 122 V C 0.330 176.324 176.094 -0.165 0.000 1.017 122 V CA -0.207 61.962 62.300 -0.217 0.000 0.823 122 V CB 1.478 33.159 31.823 -0.236 0.000 1.010 122 V HN 0.996 nan 8.190 nan 0.000 0.443 123 T N 2.021 116.476 114.554 -0.164 0.000 2.893 123 T HA 0.634 4.984 4.350 0.000 0.000 0.291 123 T C -0.824 173.813 174.700 -0.104 0.000 1.028 123 T CA -0.861 61.174 62.100 -0.107 0.000 0.995 123 T CB 2.056 70.882 68.868 -0.070 0.000 1.051 123 T HN 0.606 nan 8.240 nan 0.000 0.470 124 N N 2.671 121.329 118.700 -0.070 0.000 2.354 124 N HA 0.611 5.352 4.740 0.000 0.000 0.287 124 N C -2.868 172.623 175.510 -0.032 0.000 1.016 124 N CA -1.479 51.541 53.050 -0.050 0.000 0.871 124 N CB 0.499 38.964 38.487 -0.037 0.000 1.299 124 N HN 0.520 nan 8.380 nan 0.000 0.482 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 125 P CB 0.000 31.690 31.700 -0.016 0.000 0.726