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 5ttr_1_H DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGEPHGLT DATA SEQUENCE TEEEFVEGIY 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 0.000 174.976 174.990 -0.024 0.000 1.270 10 C CA 0.000 58.997 59.018 -0.035 0.000 1.963 10 C CB 0.000 27.700 27.740 -0.067 0.000 2.134 11 P HA 0.063 nan 4.420 nan 0.000 0.217 11 P C 0.089 177.353 177.300 -0.060 0.000 1.151 11 P CA 1.007 64.145 63.100 0.063 0.000 0.828 11 P CB 0.183 32.029 31.700 0.243 0.000 0.788 12 L N 0.024 121.092 121.223 -0.258 0.000 2.343 12 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 12 L C -0.875 175.898 176.870 -0.162 0.000 0.996 12 L CA -0.794 53.864 54.840 -0.304 0.000 0.831 12 L CB 1.137 42.825 42.059 -0.619 0.000 1.232 12 L HN -0.224 nan 8.230 nan 0.000 0.413 13 M N 5.103 124.645 119.600 -0.096 0.000 2.327 13 M HA 0.593 5.073 4.480 -0.000 0.000 0.298 13 M C -1.142 175.120 176.300 -0.064 0.000 1.065 13 M CA -0.533 54.719 55.300 -0.079 0.000 0.916 13 M CB 2.377 34.938 32.600 -0.065 0.000 1.630 13 M HN 0.209 nan 8.290 nan 0.000 0.442 14 V N 2.541 122.418 119.914 -0.061 0.000 2.417 14 V HA 0.554 4.674 4.120 -0.000 0.000 0.291 14 V C -0.569 175.494 176.094 -0.052 0.000 1.024 14 V CA -0.741 61.526 62.300 -0.055 0.000 0.861 14 V CB 1.849 33.636 31.823 -0.059 0.000 0.985 14 V HN 0.763 nan 8.190 nan 0.000 0.436 15 K N 4.385 124.756 120.400 -0.048 0.000 2.358 15 K HA 0.705 5.024 4.320 -0.000 0.000 0.260 15 K C -1.421 175.144 176.600 -0.059 0.000 0.956 15 K CA -0.377 55.882 56.287 -0.046 0.000 0.834 15 K CB 1.799 34.278 32.500 -0.034 0.000 1.102 15 K HN 0.431 nan 8.250 nan 0.000 0.431 16 V N 5.994 125.856 119.914 -0.085 0.000 2.435 16 V HA 0.495 4.615 4.120 -0.000 0.000 0.290 16 V C -0.449 175.575 176.094 -0.117 0.000 1.030 16 V CA -0.816 61.412 62.300 -0.121 0.000 0.881 16 V CB 1.144 32.848 31.823 -0.199 0.000 0.983 16 V HN 0.699 nan 8.190 nan 0.000 0.445 17 L N 3.144 124.314 121.223 -0.087 0.000 2.381 17 L HA 0.600 4.940 4.340 -0.000 0.000 0.268 17 L C -0.796 176.060 176.870 -0.022 0.000 0.997 17 L CA -0.597 54.215 54.840 -0.046 0.000 0.818 17 L CB 2.391 44.449 42.059 -0.001 0.000 1.310 17 L HN 0.528 nan 8.230 nan 0.000 0.416 18 D N 1.635 122.044 120.400 0.015 0.000 2.359 18 D HA 0.366 5.006 4.640 -0.000 0.000 0.230 18 D C 0.345 176.761 176.300 0.193 0.000 1.118 18 D CA -0.141 53.940 54.000 0.136 0.000 0.844 18 D CB 2.210 43.088 40.800 0.130 0.000 1.059 18 D HN 0.669 nan 8.370 nan 0.000 0.493 19 A N 3.412 126.378 122.820 0.244 0.000 2.275 19 A HA 0.084 4.404 4.320 -0.000 0.000 0.212 19 A C 1.832 179.523 177.584 0.178 0.000 1.201 19 A CA 0.098 52.238 52.037 0.171 0.000 0.843 19 A CB 0.303 19.389 19.000 0.144 0.000 0.873 19 A HN 0.477 nan 8.150 nan 0.000 0.492 20 V N 0.663 120.733 119.914 0.261 0.000 2.379 20 V HA -0.083 4.037 4.120 -0.000 0.000 0.243 20 V C 2.051 178.257 176.094 0.186 0.000 1.035 20 V CA 1.589 64.017 62.300 0.213 0.000 1.035 20 V CB -0.462 31.516 31.823 0.259 0.000 0.673 20 V HN 0.616 nan 8.190 nan 0.000 0.457 21 R N 0.606 121.232 120.500 0.209 0.000 2.468 21 R HA 0.315 4.655 4.340 -0.000 0.000 0.280 21 R C 1.210 177.574 176.300 0.106 0.000 0.963 21 R CA 0.577 56.762 56.100 0.142 0.000 1.083 21 R CB -0.169 30.213 30.300 0.136 0.000 1.200 21 R HN 0.455 nan 8.270 nan 0.000 0.541 22 G N 2.171 111.033 108.800 0.103 0.000 2.366 22 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.299 22 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.299 22 G C -0.110 174.825 174.900 0.058 0.000 1.020 22 G CA 0.771 45.915 45.100 0.073 0.000 1.026 22 G HN 0.589 nan 8.290 nan 0.000 0.512 23 S N -1.965 113.772 115.700 0.062 0.000 2.656 23 S HA 0.815 5.285 4.470 -0.000 0.000 0.273 23 S C -3.267 171.347 174.600 0.024 0.000 1.168 23 S CA -1.579 56.645 58.200 0.041 0.000 0.817 23 S CB 2.355 65.582 63.200 0.045 0.000 1.146 23 S HN 0.073 nan 8.310 nan 0.000 0.475 24 P HA 0.313 nan 4.420 nan 0.000 0.265 24 P C -0.888 176.383 177.300 -0.048 0.000 1.193 24 P CA 0.073 63.158 63.100 -0.025 0.000 0.765 24 P CB 0.172 31.862 31.700 -0.018 0.000 0.823 25 A N 4.639 127.373 122.820 -0.144 0.000 2.437 25 A HA 0.374 4.694 4.320 -0.000 0.000 0.303 25 A C 0.462 177.955 177.584 -0.151 0.000 1.324 25 A CA -0.446 51.420 52.037 -0.286 0.000 0.983 25 A CB -1.167 17.374 19.000 -0.764 0.000 1.142 25 A HN 0.633 nan 8.150 nan 0.000 0.541 26 I N 1.329 121.903 120.570 0.007 0.000 2.472 26 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 26 I C 0.759 176.897 176.117 0.036 0.000 1.016 26 I CA -0.175 61.126 61.300 0.003 0.000 1.348 26 I CB 0.814 38.820 38.000 0.010 0.000 1.417 26 I HN 0.856 nan 8.210 nan 0.000 0.521 27 N N 2.994 121.681 118.700 -0.022 0.000 2.738 27 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 27 N C -0.827 174.675 175.510 -0.014 0.000 1.047 27 N CA 0.615 53.649 53.050 -0.026 0.000 0.707 27 N CB -1.698 36.775 38.487 -0.024 0.000 0.937 27 N HN 0.739 nan 8.380 nan 0.000 0.545 28 V N -0.439 119.433 119.914 -0.070 0.000 2.435 28 V HA 0.757 4.877 4.120 -0.000 0.000 0.290 28 V C 0.707 176.719 176.094 -0.137 0.000 1.030 28 V CA -0.078 62.162 62.300 -0.100 0.000 0.881 28 V CB 1.363 33.042 31.823 -0.241 0.000 0.983 28 V HN 0.511 nan 8.190 nan 0.000 0.445 29 A N 6.318 129.049 122.820 -0.149 0.000 2.409 29 A HA 0.643 4.963 4.320 -0.000 0.000 0.267 29 A C -0.374 177.002 177.584 -0.347 0.000 1.127 29 A CA -0.212 51.672 52.037 -0.255 0.000 0.795 29 A CB 0.382 19.221 19.000 -0.267 0.000 1.061 29 A HN 1.174 nan 8.150 nan 0.000 0.502 30 V N 5.143 124.821 119.914 -0.394 0.000 2.487 30 V HA 0.383 4.503 4.120 -0.000 0.000 0.298 30 V C -0.609 175.246 176.094 -0.400 0.000 1.028 30 V CA -0.608 61.505 62.300 -0.311 0.000 0.860 30 V CB 1.426 33.139 31.823 -0.183 0.000 0.991 30 V HN 0.916 nan 8.190 nan 0.000 0.427 31 H N 2.881 121.868 119.070 -0.138 0.000 2.529 31 H HA 0.609 5.165 4.556 -0.000 0.000 0.348 31 H C -0.618 174.480 175.328 -0.383 0.000 1.079 31 H CA -0.420 55.466 56.048 -0.269 0.000 1.198 31 H CB 2.321 31.919 29.762 -0.273 0.000 1.521 31 H HN 0.526 nan 8.280 nan 0.000 0.514 32 V N 4.514 124.267 119.914 -0.267 0.000 2.513 32 V HA 0.557 4.677 4.120 -0.000 0.000 0.299 32 V C -1.276 174.604 176.094 -0.356 0.000 1.035 32 V CA -0.448 61.755 62.300 -0.161 0.000 0.889 32 V CB 0.852 32.738 31.823 0.104 0.000 0.988 32 V HN 0.420 nan 8.190 nan 0.000 0.440 33 F N 4.786 124.825 119.950 0.149 0.000 2.507 33 F HA 0.716 5.243 4.527 -0.000 0.000 0.327 33 F C 0.377 176.337 175.800 0.267 0.000 1.068 33 F CA -0.719 57.394 58.000 0.188 0.000 0.965 33 F CB 1.875 40.875 39.000 0.001 0.000 1.192 33 F HN 0.432 nan 8.300 nan 0.000 0.476 34 R N 1.916 122.694 120.500 0.463 0.000 2.439 34 R HA 0.239 4.579 4.340 -0.000 0.000 0.310 34 R C -0.604 175.738 176.300 0.070 0.000 0.955 34 R CA -0.911 55.208 56.100 0.031 0.000 0.853 34 R CB 1.211 31.349 30.300 -0.269 0.000 1.171 34 R HN 0.456 nan 8.270 nan 0.000 0.449 35 K N 3.118 123.358 120.400 -0.268 0.000 2.436 35 K HA 0.102 4.422 4.320 -0.000 0.000 0.282 35 K C -0.935 175.424 176.600 -0.402 0.000 1.044 35 K CA 0.297 56.112 56.287 -0.787 0.000 1.028 35 K CB 0.803 32.620 32.500 -1.138 0.000 0.919 35 K HN 0.696 nan 8.250 nan 0.000 0.474 36 A N 3.755 126.396 122.820 -0.299 0.000 2.269 36 A HA 0.582 4.902 4.320 -0.000 0.000 0.319 36 A C 1.178 178.646 177.584 -0.193 0.000 1.110 36 A CA 0.160 52.087 52.037 -0.183 0.000 0.847 36 A CB 0.796 19.744 19.000 -0.087 0.000 1.161 36 A HN 0.901 nan 8.150 nan 0.000 0.497 37 A N 0.668 123.405 122.820 -0.138 0.000 2.033 37 A HA -0.275 4.045 4.320 -0.000 0.000 0.282 37 A C 0.761 178.267 177.584 -0.130 0.000 2.983 37 A CA 2.701 54.669 52.037 -0.115 0.000 0.987 37 A CB -1.294 17.657 19.000 -0.080 0.000 0.716 37 A HN 0.803 nan 8.150 nan 0.000 0.495 38 D N -0.533 119.798 120.400 -0.114 0.000 2.454 38 D HA 0.471 5.110 4.640 -0.000 0.000 0.225 38 D C -0.269 175.936 176.300 -0.159 0.000 1.081 38 D CA 0.341 54.266 54.000 -0.125 0.000 0.864 38 D CB 0.559 41.300 40.800 -0.098 0.000 1.040 38 D HN 0.323 nan 8.370 nan 0.000 0.517 39 D N 0.450 120.717 120.400 -0.221 0.000 2.955 39 D HA -0.199 4.441 4.640 -0.000 0.000 0.205 39 D C 0.098 176.167 176.300 -0.384 0.000 1.104 39 D CA 1.265 55.087 54.000 -0.297 0.000 1.005 39 D CB -1.223 39.458 40.800 -0.197 0.000 1.123 39 D HN 0.361 nan 8.370 nan 0.000 0.407 40 T N -0.234 114.141 114.554 -0.299 0.000 2.907 40 T HA 0.264 4.614 4.350 -0.000 0.000 0.298 40 T C 0.240 174.774 174.700 -0.278 0.000 1.017 40 T CA -0.190 61.770 62.100 -0.232 0.000 1.118 40 T CB 0.484 69.285 68.868 -0.111 0.000 0.948 40 T HN 0.069 nan 8.240 nan 0.000 0.531 41 W N 2.489 123.741 121.300 -0.080 0.000 2.335 41 W HA 0.335 4.995 4.660 0.000 0.000 0.306 41 W C 0.817 177.366 176.519 0.050 0.000 1.216 41 W CA -0.566 56.746 57.345 -0.056 0.000 1.237 41 W CB 0.528 29.865 29.460 -0.205 0.000 1.243 41 W HN 0.546 nan 8.180 nan 0.000 0.493 42 E N 4.532 124.947 120.200 0.358 0.000 2.179 42 E HA 0.259 4.609 4.350 -0.000 0.000 0.275 42 E C -2.175 174.703 176.600 0.463 0.000 0.945 42 E CA -2.199 54.390 56.400 0.315 0.000 0.792 42 E CB 1.499 31.308 29.700 0.181 0.000 1.125 42 E HN -0.077 nan 8.360 nan 0.000 0.397 43 P HA -0.074 nan 4.420 nan 0.000 0.260 43 P C -0.682 176.728 177.300 0.183 0.000 1.185 43 P CA 0.630 63.865 63.100 0.224 0.000 0.763 43 P CB 0.099 31.875 31.700 0.127 0.000 0.776 44 F N 4.075 124.004 119.950 -0.036 0.000 2.592 44 F HA 0.568 5.095 4.527 0.000 0.000 0.280 44 F C 0.190 175.989 175.800 -0.002 0.000 1.083 44 F CA 0.350 58.381 58.000 0.052 0.000 1.365 44 F CB 0.502 39.619 39.000 0.195 0.000 1.100 44 F HN 0.339 nan 8.300 nan 0.000 0.633 45 A N -0.392 122.380 122.820 -0.080 0.000 2.602 45 A HA 0.767 5.087 4.320 -0.000 0.000 0.290 45 A C -1.080 176.444 177.584 -0.099 0.000 1.114 45 A CA -0.362 51.567 52.037 -0.181 0.000 0.683 45 A CB 1.098 19.982 19.000 -0.195 0.000 1.281 45 A HN 0.056 nan 8.150 nan 0.000 0.416 46 S N -1.607 114.047 115.700 -0.076 0.000 2.556 46 S HA 0.801 5.271 4.470 -0.000 0.000 0.280 46 S C -0.366 174.191 174.600 -0.072 0.000 1.141 46 S CA 0.083 58.268 58.200 -0.025 0.000 0.883 46 S CB 1.861 65.109 63.200 0.081 0.000 1.103 46 S HN 2.299 nan 8.310 nan 0.000 0.453 47 G N 1.725 110.445 108.800 -0.132 0.000 2.441 47 G HA2 0.556 4.516 3.960 -0.000 0.000 0.294 47 G HA3 0.556 4.516 3.960 -0.000 0.000 0.294 47 G C -2.311 172.497 174.900 -0.154 0.000 1.393 47 G CA -0.729 44.306 45.100 -0.108 0.000 0.796 47 G HN 0.551 nan 8.290 nan 0.000 0.494 48 K N -0.010 120.322 120.400 -0.112 0.000 2.203 48 K HA 0.643 4.963 4.320 -0.000 0.000 0.251 48 K C -0.239 176.300 176.600 -0.102 0.000 0.944 48 K CA -0.512 55.708 56.287 -0.113 0.000 0.829 48 K CB 1.930 34.375 32.500 -0.092 0.000 1.125 48 K HN 0.404 nan 8.250 nan 0.000 0.430 49 T N 1.684 116.176 114.554 -0.103 0.000 2.919 49 T HA 0.121 4.471 4.350 -0.000 0.000 0.302 49 T C 0.025 174.668 174.700 -0.095 0.000 1.031 49 T CA -0.263 61.782 62.100 -0.090 0.000 1.127 49 T CB 0.640 69.439 68.868 -0.116 0.000 0.952 49 T HN 0.584 nan 8.240 nan 0.000 0.540 50 S N 2.259 117.903 115.700 -0.093 0.000 2.713 50 S HA 0.238 4.708 4.470 -0.000 0.000 0.277 50 S C 1.365 175.926 174.600 -0.067 0.000 1.168 50 S CA -1.125 56.993 58.200 -0.136 0.000 0.994 50 S CB 0.723 63.801 63.200 -0.204 0.000 1.054 50 S HN 0.735 nan 8.310 nan 0.000 0.555 51 E N 1.148 121.311 120.200 -0.062 0.000 2.273 51 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 51 E C 1.344 177.937 176.600 -0.011 0.000 1.002 51 E CA 1.462 57.845 56.400 -0.029 0.000 0.828 51 E CB -0.360 29.325 29.700 -0.026 0.000 0.747 51 E HN 0.686 nan 8.360 nan 0.000 0.491 52 S N -0.811 114.893 115.700 0.006 0.000 2.634 52 S HA 0.311 4.781 4.470 -0.000 0.000 0.221 52 S C 1.501 176.103 174.600 0.004 0.000 0.952 52 S CA 0.134 58.344 58.200 0.016 0.000 0.930 52 S CB 0.599 63.828 63.200 0.048 0.000 0.780 52 S HN 0.380 nan 8.310 nan 0.000 0.498 53 G N 0.927 109.719 108.800 -0.014 0.000 2.184 53 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.264 53 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.264 53 G C -0.164 174.715 174.900 -0.035 0.000 0.975 53 G CA 0.428 45.504 45.100 -0.041 0.000 0.642 53 G HN 0.675 nan 8.290 nan 0.000 0.536 54 E N 1.551 121.756 120.200 0.008 0.000 2.166 54 E HA 0.487 4.837 4.350 -0.000 0.000 0.275 54 E C -2.523 174.132 176.600 0.092 0.000 0.941 54 E CA -2.433 53.980 56.400 0.022 0.000 0.784 54 E CB 2.210 31.920 29.700 0.016 0.000 1.115 54 E HN 0.169 nan 8.360 nan 0.000 0.399 55 P HA 0.148 nan 4.420 nan 0.000 0.280 55 P C -0.966 176.416 177.300 0.136 0.000 1.244 55 P CA -0.283 62.858 63.100 0.069 0.000 0.784 55 P CB 0.648 32.328 31.700 -0.032 0.000 0.913 56 H N 1.751 120.780 119.070 -0.068 0.000 2.803 56 H HA 0.338 4.894 4.556 0.000 0.000 0.330 56 H C 1.511 176.800 175.328 -0.065 0.000 1.057 56 H CA 1.542 57.554 56.048 -0.059 0.000 1.458 56 H CB -0.321 29.410 29.762 -0.052 0.000 1.470 56 H HN 0.770 nan 8.280 nan 0.000 0.560 57 G N 4.114 112.870 108.800 -0.074 0.000 2.372 57 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.290 57 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.290 57 G C 0.964 175.821 174.900 -0.072 0.000 0.965 57 G CA 0.554 45.615 45.100 -0.064 0.000 1.263 57 G HN 0.643 nan 8.290 nan 0.000 0.498 58 L N -0.933 120.238 121.223 -0.087 0.000 1.973 58 L HA 0.119 4.459 4.340 -0.000 0.000 0.208 58 L C 1.857 178.641 176.870 -0.143 0.000 1.073 58 L CA 2.149 56.928 54.840 -0.102 0.000 0.746 58 L CB -0.224 41.781 42.059 -0.090 0.000 0.891 58 L HN 0.565 nan 8.230 nan 0.000 0.433 59 T N -2.028 112.461 114.554 -0.110 0.000 2.812 59 T HA 0.431 4.781 4.350 -0.000 0.000 0.294 59 T C -0.668 174.030 174.700 -0.004 0.000 1.159 59 T CA -0.345 61.712 62.100 -0.073 0.000 1.008 59 T CB 1.810 70.766 68.868 0.147 0.000 1.289 59 T HN 0.314 nan 8.240 nan 0.000 0.514 60 T N -1.105 113.489 114.554 0.068 0.000 2.940 60 T HA 0.457 4.807 4.350 -0.000 0.000 0.288 60 T C 1.032 175.834 174.700 0.170 0.000 1.045 60 T CA -0.401 61.745 62.100 0.078 0.000 1.018 60 T CB 1.564 70.462 68.868 0.050 0.000 1.151 60 T HN 0.772 nan 8.240 nan 0.000 0.529 61 E N -0.027 120.257 120.200 0.139 0.000 2.478 61 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 61 E C 0.856 177.561 176.600 0.174 0.000 1.046 61 E CA 0.855 57.368 56.400 0.189 0.000 0.870 61 E CB -0.097 29.688 29.700 0.141 0.000 0.818 61 E HN 0.722 nan 8.360 nan 0.000 0.527 62 E N 1.020 121.307 120.200 0.145 0.000 2.276 62 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 62 E C 1.310 178.008 176.600 0.165 0.000 0.983 62 E CA 1.098 57.572 56.400 0.123 0.000 0.861 62 E CB 0.317 30.068 29.700 0.085 0.000 0.817 62 E HN 0.558 nan 8.360 nan 0.000 0.485 63 E N -0.355 119.982 120.200 0.228 0.000 2.460 63 E HA 0.020 4.370 4.350 -0.000 0.000 0.200 63 E C -0.025 176.893 176.600 0.531 0.000 1.011 63 E CA -0.244 56.347 56.400 0.318 0.000 0.912 63 E CB 0.032 29.893 29.700 0.269 0.000 0.953 63 E HN 0.061 nan 8.360 nan 0.000 0.494 64 F N 4.118 124.244 119.950 0.294 0.000 2.619 64 F HA 0.135 4.662 4.527 0.000 0.000 0.350 64 F C 0.025 175.909 175.800 0.140 0.000 1.259 64 F CA -1.400 56.722 58.000 0.203 0.000 1.204 64 F CB -0.166 38.914 39.000 0.134 0.000 1.556 64 F HN -0.258 nan 8.300 nan 0.000 0.650 65 V N 2.341 122.250 119.914 -0.008 0.000 3.036 65 V HA 0.337 4.457 4.120 -0.000 0.000 0.308 65 V C 0.296 176.308 176.094 -0.136 0.000 1.070 65 V CA -1.256 61.012 62.300 -0.053 0.000 1.056 65 V CB 0.981 32.826 31.823 0.036 0.000 1.084 65 V HN 0.634 nan 8.190 nan 0.000 0.471 66 E N 1.157 121.297 120.200 -0.100 0.000 2.467 66 E HA 0.448 4.798 4.350 -0.000 0.000 0.264 66 E C 0.096 176.643 176.600 -0.088 0.000 1.020 66 E CA 0.719 57.069 56.400 -0.084 0.000 0.945 66 E CB 0.247 29.915 29.700 -0.053 0.000 0.942 66 E HN 1.420 nan 8.360 nan 0.000 0.449 67 G N 1.939 110.679 108.800 -0.099 0.000 2.316 67 G HA2 0.324 4.284 3.960 -0.000 0.000 0.296 67 G HA3 0.324 4.284 3.960 -0.000 0.000 0.296 67 G C -1.595 173.163 174.900 -0.237 0.000 1.399 67 G CA -0.797 44.136 45.100 -0.278 0.000 0.833 67 G HN 0.462 nan 8.290 nan 0.000 0.565 68 I N 0.968 121.360 120.570 -0.296 0.000 2.315 68 I HA 0.500 4.670 4.170 -0.000 0.000 0.291 68 I C -0.536 175.495 176.117 -0.144 0.000 1.006 68 I CA -0.446 60.762 61.300 -0.153 0.000 1.265 68 I CB 0.653 38.611 38.000 -0.070 0.000 1.387 68 I HN 0.412 nan 8.210 nan 0.000 0.475 69 Y N 4.744 124.846 120.300 -0.330 0.000 2.528 69 Y HA 0.583 5.133 4.550 -0.000 0.000 0.335 69 Y C 0.223 175.950 175.900 -0.289 0.000 1.093 69 Y CA -0.787 57.124 58.100 -0.316 0.000 1.134 69 Y CB 1.767 39.848 38.460 -0.632 0.000 1.253 69 Y HN 0.378 nan 8.280 nan 0.000 0.478 70 K N 1.782 122.110 120.400 -0.120 0.000 2.463 70 K HA 0.662 4.982 4.320 -0.000 0.000 0.255 70 K C -2.180 174.383 176.600 -0.062 0.000 0.942 70 K CA -0.524 55.581 56.287 -0.303 0.000 0.814 70 K CB 1.171 33.088 32.500 -0.972 0.000 1.122 70 K HN 0.495 nan 8.250 nan 0.000 0.425 71 V N 3.737 123.659 119.914 0.014 0.000 2.398 71 V HA 0.327 4.447 4.120 -0.000 0.000 0.286 71 V C -0.367 175.712 176.094 -0.024 0.000 1.026 71 V CA -0.706 61.613 62.300 0.032 0.000 0.868 71 V CB 1.380 33.255 31.823 0.088 0.000 0.982 71 V HN 0.793 nan 8.190 nan 0.000 0.443 72 E N 4.849 125.033 120.200 -0.028 0.000 2.155 72 E HA 0.503 4.853 4.350 -0.000 0.000 0.264 72 E C -1.432 175.108 176.600 -0.100 0.000 0.886 72 E CA -0.647 55.686 56.400 -0.112 0.000 0.752 72 E CB 1.594 31.244 29.700 -0.083 0.000 1.133 72 E HN 0.645 nan 8.360 nan 0.000 0.414 73 I N 3.459 123.951 120.570 -0.129 0.000 2.312 73 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 73 I C 0.144 176.217 176.117 -0.073 0.000 1.008 73 I CA -0.629 60.596 61.300 -0.124 0.000 1.226 73 I CB 1.137 39.047 38.000 -0.150 0.000 1.371 73 I HN 0.336 nan 8.210 nan 0.000 0.468 74 D N 4.836 125.204 120.400 -0.055 0.000 2.508 74 D HA 0.070 4.710 4.640 -0.000 0.000 0.224 74 D C 1.111 177.420 176.300 0.016 0.000 1.171 74 D CA 0.247 54.261 54.000 0.023 0.000 1.006 74 D CB 0.640 41.460 40.800 0.034 0.000 1.073 74 D HN 0.512 nan 8.370 nan 0.000 0.513 75 T N 2.154 116.730 114.554 0.037 0.000 2.737 75 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 75 T C 1.748 176.559 174.700 0.184 0.000 1.038 75 T CA 0.902 63.047 62.100 0.076 0.000 1.144 75 T CB 0.055 68.992 68.868 0.114 0.000 0.866 75 T HN 0.367 nan 8.240 nan 0.000 0.434 76 K N 0.621 121.126 120.400 0.175 0.000 2.063 76 K HA -0.089 4.231 4.320 -0.000 0.000 0.208 76 K C 2.548 179.236 176.600 0.147 0.000 1.048 76 K CA 1.368 57.761 56.287 0.177 0.000 0.928 76 K CB -0.159 32.402 32.500 0.101 0.000 0.713 76 K HN 0.155 nan 8.250 nan 0.000 0.442 77 S N -0.239 115.521 115.700 0.101 0.000 2.383 77 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 77 S C 1.519 176.140 174.600 0.036 0.000 1.026 77 S CA 0.865 59.103 58.200 0.063 0.000 0.981 77 S CB -0.340 62.890 63.200 0.049 0.000 0.818 77 S HN 0.404 nan 8.310 nan 0.000 0.472 78 Y N 0.520 120.742 120.300 -0.130 0.000 2.181 78 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 78 Y C 1.782 177.509 175.900 -0.288 0.000 1.146 78 Y CA 1.405 59.333 58.100 -0.288 0.000 1.164 78 Y CB -0.367 37.796 38.460 -0.494 0.000 0.982 78 Y HN 0.315 nan 8.280 nan 0.000 0.515 79 W N 0.412 121.759 121.300 0.077 0.000 2.476 79 W HA -0.057 4.603 4.660 -0.000 0.000 0.281 79 W C 2.321 178.819 176.519 -0.035 0.000 1.230 79 W CA 0.797 58.153 57.345 0.019 0.000 1.287 79 W CB -0.020 29.505 29.460 0.109 0.000 1.108 79 W HN -0.147 nan 8.180 nan 0.000 0.567 80 K N 0.027 120.529 120.400 0.170 0.000 2.155 80 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 80 K C 2.106 178.717 176.600 0.019 0.000 1.052 80 K CA 1.153 57.495 56.287 0.092 0.000 0.948 80 K CB -0.330 32.215 32.500 0.075 0.000 0.728 80 K HN 0.064 nan 8.250 nan 0.000 0.448 81 A N 0.927 123.714 122.820 -0.054 0.000 2.119 81 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 81 A C 1.712 179.246 177.584 -0.083 0.000 1.153 81 A CA 0.849 52.839 52.037 -0.079 0.000 0.692 81 A CB -0.239 18.679 19.000 -0.137 0.000 0.799 81 A HN 0.158 nan 8.150 nan 0.000 0.458 82 L N -1.587 119.587 121.223 -0.082 0.000 2.607 82 L HA 0.209 4.549 4.340 -0.000 0.000 0.228 82 L C 1.677 178.568 176.870 0.035 0.000 1.123 82 L CA 0.612 55.428 54.840 -0.040 0.000 0.890 82 L CB -0.161 41.889 42.059 -0.015 0.000 1.103 82 L HN 0.564 nan 8.230 nan 0.000 0.468 83 G N 0.890 109.716 108.800 0.044 0.000 2.199 83 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 83 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 83 G C 0.322 175.272 174.900 0.083 0.000 0.982 83 G CA -0.142 44.992 45.100 0.056 0.000 0.632 83 G HN 0.283 nan 8.290 nan 0.000 0.529 84 I N 2.082 122.733 120.570 0.134 0.000 2.472 84 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 84 I C 0.669 176.873 176.117 0.144 0.000 1.016 84 I CA -0.192 61.193 61.300 0.141 0.000 1.348 84 I CB 1.647 39.758 38.000 0.185 0.000 1.417 84 I HN 0.249 nan 8.210 nan 0.000 0.521 85 S N 6.426 122.192 115.700 0.111 0.000 2.423 85 S HA 0.491 4.961 4.470 -0.000 0.000 0.317 85 S C -2.298 172.348 174.600 0.077 0.000 1.065 85 S CA -1.360 56.900 58.200 0.101 0.000 1.111 85 S CB 0.589 63.842 63.200 0.089 0.000 0.968 85 S HN 0.361 nan 8.310 nan 0.000 0.474 86 P HA 0.291 nan 4.420 nan 0.000 0.278 86 P C 0.299 177.483 177.300 -0.192 0.000 1.258 86 P CA -0.771 62.278 63.100 -0.085 0.000 0.811 86 P CB 0.641 32.421 31.700 0.135 0.000 1.063 87 F N 0.782 120.369 119.950 -0.604 0.000 2.147 87 F HA 0.032 4.559 4.527 -0.000 0.000 0.291 87 F C 0.851 176.428 175.800 -0.371 0.000 1.093 87 F CA 0.969 58.594 58.000 -0.625 0.000 1.263 87 F CB -0.835 37.568 39.000 -0.995 0.000 1.036 87 F HN 0.273 nan 8.300 nan 0.000 0.481 88 H N 1.137 120.066 119.070 -0.235 0.000 2.610 88 H HA 0.159 4.715 4.556 -0.000 0.000 0.336 88 H C 1.245 176.465 175.328 -0.181 0.000 1.087 88 H CA -0.037 55.875 56.048 -0.227 0.000 1.405 88 H CB 0.582 30.365 29.762 0.034 0.000 1.460 88 H HN 0.132 nan 8.280 nan 0.000 0.538 89 E N 1.952 122.053 120.200 -0.165 0.000 2.150 89 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 89 E C 0.107 176.660 176.600 -0.077 0.000 0.985 89 E CA 1.197 57.505 56.400 -0.154 0.000 0.814 89 E CB -0.063 29.488 29.700 -0.247 0.000 0.752 89 E HN 0.859 nan 8.360 nan 0.000 0.466 90 H N -3.032 116.058 119.070 0.033 0.000 2.868 90 H HA 0.618 5.174 4.556 -0.000 0.000 0.278 90 H C -1.595 173.652 175.328 -0.135 0.000 1.454 90 H CA -0.677 55.354 56.048 -0.029 0.000 1.145 90 H CB 0.481 30.228 29.762 -0.025 0.000 1.808 90 H HN -0.034 nan 8.280 nan 0.000 0.500 91 A N 0.306 123.198 122.820 0.119 0.000 2.365 91 A HA 0.642 4.962 4.320 -0.000 0.000 0.318 91 A C -0.860 176.692 177.584 -0.053 0.000 1.091 91 A CA -0.227 51.637 52.037 -0.288 0.000 0.763 91 A CB 1.426 19.863 19.000 -0.940 0.000 1.248 91 A HN 0.888 nan 8.150 nan 0.000 0.442 92 E N 1.531 121.744 120.200 0.022 0.000 2.314 92 E HA 0.596 4.946 4.350 -0.000 0.000 0.272 92 E C -2.080 174.564 176.600 0.074 0.000 0.884 92 E CA -0.593 55.799 56.400 -0.013 0.000 0.753 92 E CB 2.214 31.896 29.700 -0.030 0.000 1.213 92 E HN 0.373 nan 8.360 nan 0.000 0.432 93 V N 3.369 123.324 119.914 0.068 0.000 2.376 93 V HA 0.307 4.427 4.120 -0.000 0.000 0.287 93 V C -0.433 175.768 176.094 0.180 0.000 1.015 93 V CA -0.809 61.582 62.300 0.152 0.000 0.834 93 V CB 1.459 33.384 31.823 0.171 0.000 1.001 93 V HN 0.533 nan 8.190 nan 0.000 0.428 94 V N 6.595 126.617 119.914 0.180 0.000 2.347 94 V HA 0.665 4.785 4.120 -0.000 0.000 0.280 94 V C -0.364 175.896 176.094 0.276 0.000 1.021 94 V CA -0.429 61.968 62.300 0.163 0.000 0.847 94 V CB 0.751 32.665 31.823 0.151 0.000 0.990 94 V HN 0.783 nan 8.190 nan 0.000 0.444 95 F N 1.183 121.202 119.950 0.114 0.000 2.650 95 F HA 0.799 5.326 4.527 -0.000 0.000 0.320 95 F C -0.167 175.693 175.800 0.098 0.000 1.091 95 F CA -1.146 56.904 58.000 0.083 0.000 0.962 95 F CB 1.409 40.422 39.000 0.022 0.000 1.363 95 F HN 0.169 nan 8.300 nan 0.000 0.482 96 T N 2.006 116.701 114.554 0.236 0.000 2.743 96 T HA 0.701 5.051 4.350 -0.000 0.000 0.293 96 T C -0.163 174.658 174.700 0.201 0.000 0.945 96 T CA -0.177 61.988 62.100 0.109 0.000 1.030 96 T CB 0.665 69.596 68.868 0.106 0.000 0.912 96 T HN 0.904 nan 8.240 nan 0.000 0.483 97 A N 3.557 126.430 122.820 0.089 0.000 2.320 97 A HA 0.677 4.997 4.320 -0.000 0.000 0.334 97 A C 0.771 178.393 177.584 0.063 0.000 1.147 97 A CA -0.748 51.346 52.037 0.095 0.000 0.820 97 A CB 0.295 19.195 19.000 -0.167 0.000 1.218 97 A HN 0.752 nan 8.150 nan 0.000 0.482 98 N N 0.242 119.072 118.700 0.216 0.000 2.678 98 N HA -0.190 4.550 4.740 -0.000 0.000 0.249 98 N C 0.625 176.173 175.510 0.063 0.000 1.119 98 N CA 1.422 54.542 53.050 0.116 0.000 0.718 98 N CB -0.500 37.946 38.487 -0.068 0.000 1.060 98 N HN 0.876 nan 8.380 nan 0.000 0.552 99 D N -1.695 118.757 120.400 0.086 0.000 2.234 99 D HA 0.006 4.646 4.640 -0.000 0.000 0.205 99 D C 0.513 176.839 176.300 0.044 0.000 0.962 99 D CA 0.856 54.884 54.000 0.047 0.000 0.855 99 D CB -0.376 40.449 40.800 0.043 0.000 0.951 99 D HN 0.166 nan 8.370 nan 0.000 0.500 100 S N -0.224 115.510 115.700 0.057 0.000 2.561 100 S HA 0.583 5.053 4.470 -0.000 0.000 0.245 100 S C 0.614 175.233 174.600 0.032 0.000 1.001 100 S CA -0.166 58.058 58.200 0.039 0.000 1.002 100 S CB 0.555 63.779 63.200 0.040 0.000 0.805 100 S HN 0.772 nan 8.310 nan 0.000 0.458 101 G N 2.659 111.479 108.800 0.034 0.000 2.459 101 G HA2 0.027 3.987 3.960 -0.000 0.000 0.685 101 G HA3 0.027 3.987 3.960 -0.000 0.000 0.685 101 G C -3.552 171.371 174.900 0.038 0.000 1.303 101 G CA -1.293 43.823 45.100 0.027 0.000 0.907 101 G HN 0.028 nan 8.290 nan 0.000 0.632 102 P HA 0.448 nan 4.420 nan 0.000 0.271 102 P C -0.528 176.785 177.300 0.021 0.000 1.216 102 P CA 0.057 63.188 63.100 0.052 0.000 0.771 102 P CB 1.046 32.778 31.700 0.054 0.000 0.864 103 R N 2.094 122.600 120.500 0.010 0.000 2.905 103 R HA 0.543 4.883 4.340 -0.000 0.000 0.260 103 R C -0.024 176.195 176.300 -0.136 0.000 1.086 103 R CA -1.146 54.852 56.100 -0.169 0.000 0.978 103 R CB 1.350 31.384 30.300 -0.444 0.000 1.215 103 R HN 0.507 nan 8.270 nan 0.000 0.480 104 R N 1.149 121.501 120.500 -0.247 0.000 2.387 104 R HA 0.405 4.745 4.340 -0.000 0.000 0.314 104 R C -1.137 175.005 176.300 -0.263 0.000 0.958 104 R CA -0.386 55.650 56.100 -0.108 0.000 0.846 104 R CB 0.785 31.049 30.300 -0.061 0.000 1.147 104 R HN 0.483 nan 8.270 nan 0.000 0.447 105 Y N 1.317 121.611 120.300 -0.009 0.000 2.377 105 Y HA 0.354 4.904 4.550 -0.000 0.000 0.339 105 Y C 0.078 175.903 175.900 -0.125 0.000 1.011 105 Y CA -0.608 57.436 58.100 -0.093 0.000 1.093 105 Y CB 2.550 40.901 38.460 -0.183 0.000 1.201 105 Y HN 0.403 nan 8.280 nan 0.000 0.455 106 T N 4.833 119.400 114.554 0.020 0.000 2.809 106 T HA 0.590 4.940 4.350 -0.000 0.000 0.284 106 T C -0.519 174.155 174.700 -0.043 0.000 0.992 106 T CA -0.503 61.582 62.100 -0.025 0.000 0.957 106 T CB 0.442 69.289 68.868 -0.035 0.000 0.942 106 T HN 0.392 nan 8.240 nan 0.000 0.439 107 I N 2.696 123.234 120.570 -0.053 0.000 2.389 107 I HA 0.605 4.775 4.170 -0.000 0.000 0.288 107 I C 0.102 176.199 176.117 -0.032 0.000 0.999 107 I CA -1.049 60.219 61.300 -0.053 0.000 1.129 107 I CB 1.524 39.489 38.000 -0.059 0.000 1.288 107 I HN 0.661 nan 8.210 nan 0.000 0.444 108 A N 5.537 128.346 122.820 -0.018 0.000 2.276 108 A HA 0.862 5.182 4.320 -0.000 0.000 0.316 108 A C -0.298 177.290 177.584 0.007 0.000 1.229 108 A CA -0.418 51.613 52.037 -0.010 0.000 0.851 108 A CB 0.948 19.947 19.000 -0.002 0.000 1.165 108 A HN 0.772 nan 8.150 nan 0.000 0.513 109 A N 2.740 125.560 122.820 0.000 0.000 2.342 109 A HA 0.718 5.038 4.320 -0.000 0.000 0.323 109 A C -0.767 176.838 177.584 0.036 0.000 1.125 109 A CA -0.427 51.628 52.037 0.029 0.000 0.785 109 A CB 0.843 19.833 19.000 -0.016 0.000 1.221 109 A HN 0.851 nan 8.150 nan 0.000 0.463 110 L N 3.238 124.513 121.223 0.086 0.000 2.294 110 L HA 0.365 4.705 4.340 -0.000 0.000 0.283 110 L C -1.321 175.647 176.870 0.163 0.000 1.015 110 L CA -0.793 54.106 54.840 0.097 0.000 0.831 110 L CB 1.304 43.420 42.059 0.094 0.000 1.217 110 L HN 0.545 nan 8.230 nan 0.000 0.420 111 L N 2.958 124.293 121.223 0.187 0.000 2.325 111 L HA 0.567 4.907 4.340 -0.000 0.000 0.279 111 L C -0.014 177.141 176.870 0.476 0.000 1.054 111 L CA 0.003 55.056 54.840 0.356 0.000 0.804 111 L CB 1.768 44.048 42.059 0.369 0.000 1.200 111 L HN 0.488 nan 8.230 nan 0.000 0.436 112 S N 2.308 118.224 115.700 0.361 0.000 2.541 112 S HA 0.463 4.933 4.470 -0.000 0.000 0.271 112 S C -2.070 172.403 174.600 -0.211 0.000 1.133 112 S CA -0.768 57.460 58.200 0.047 0.000 0.876 112 S CB 2.093 65.317 63.200 0.040 0.000 1.105 112 S HN 0.399 nan 8.310 nan 0.000 0.470 113 P HA -0.143 nan 4.420 nan 0.000 0.217 113 P C 0.232 177.399 177.300 -0.220 0.000 1.151 113 P CA 1.680 64.355 63.100 -0.710 0.000 0.849 113 P CB 0.002 31.298 31.700 -0.674 0.000 0.787 114 Y N -1.410 118.858 120.300 -0.052 0.000 2.584 114 Y HA 0.404 4.954 4.550 -0.000 0.000 0.254 114 Y C 0.954 176.949 175.900 0.158 0.000 1.177 114 Y CA -0.123 58.009 58.100 0.054 0.000 1.216 114 Y CB 0.607 39.008 38.460 -0.100 0.000 1.172 114 Y HN -0.080 nan 8.280 nan 0.000 0.529 115 S N 0.026 115.898 115.700 0.286 0.000 2.567 115 S HA 0.637 5.107 4.470 -0.000 0.000 0.270 115 S C -1.878 172.854 174.600 0.220 0.000 1.152 115 S CA -0.517 57.822 58.200 0.231 0.000 0.835 115 S CB 1.011 64.288 63.200 0.130 0.000 1.115 115 S HN 0.188 nan 8.310 nan 0.000 0.459 116 Y N -0.150 120.157 120.300 0.012 0.000 2.581 116 Y HA 0.841 5.391 4.550 -0.000 0.000 0.337 116 Y C -1.274 174.624 175.900 -0.003 0.000 1.108 116 Y CA -0.786 57.307 58.100 -0.011 0.000 1.033 116 Y CB 1.167 39.572 38.460 -0.093 0.000 1.318 116 Y HN 0.586 nan 8.280 nan 0.000 0.459 117 S N 1.442 117.242 115.700 0.167 0.000 2.536 117 S HA 0.787 5.257 4.470 -0.000 0.000 0.287 117 S C -1.091 173.607 174.600 0.164 0.000 1.101 117 S CA -0.629 57.610 58.200 0.066 0.000 0.950 117 S CB 1.867 65.093 63.200 0.042 0.000 1.056 117 S HN 0.931 nan 8.310 nan 0.000 0.481 118 T N -0.397 114.234 114.554 0.128 0.000 2.876 118 T HA 0.808 5.158 4.350 -0.000 0.000 0.289 118 T C -0.744 173.990 174.700 0.057 0.000 1.014 118 T CA -0.707 61.462 62.100 0.115 0.000 0.986 118 T CB 1.647 70.604 68.868 0.148 0.000 1.021 118 T HN 0.402 nan 8.240 nan 0.000 0.458 119 T N 1.587 116.161 114.554 0.033 0.000 2.912 119 T HA 0.753 5.103 4.350 -0.000 0.000 0.299 119 T C -0.628 174.069 174.700 -0.006 0.000 1.052 119 T CA -0.709 61.399 62.100 0.014 0.000 0.996 119 T CB 1.610 70.484 68.868 0.011 0.000 1.070 119 T HN 1.090 nan 8.240 nan 0.000 0.465 120 A N 2.087 124.899 122.820 -0.014 0.000 2.324 120 A HA 0.824 5.144 4.320 -0.000 0.000 0.330 120 A C -0.732 176.838 177.584 -0.023 0.000 1.165 120 A CA -0.613 51.403 52.037 -0.035 0.000 0.813 120 A CB 0.992 19.960 19.000 -0.052 0.000 1.197 120 A HN 0.659 nan 8.150 nan 0.000 0.484 121 V N 3.336 123.231 119.914 -0.032 0.000 2.376 121 V HA 0.382 4.502 4.120 -0.000 0.000 0.287 121 V C -0.554 175.496 176.094 -0.074 0.000 1.015 121 V CA -0.380 61.895 62.300 -0.041 0.000 0.834 121 V CB 1.464 33.263 31.823 -0.039 0.000 1.001 121 V HN 0.677 nan 8.190 nan 0.000 0.428 122 V N 4.483 124.338 119.914 -0.098 0.000 2.435 122 V HA 0.721 4.841 4.120 -0.000 0.000 0.290 122 V C 0.294 176.279 176.094 -0.182 0.000 1.030 122 V CA -0.081 62.091 62.300 -0.214 0.000 0.881 122 V CB 1.582 33.283 31.823 -0.204 0.000 0.983 122 V HN 0.885 nan 8.190 nan 0.000 0.445 123 T N 3.013 117.435 114.554 -0.221 0.000 2.626 123 T HA 0.562 4.912 4.350 -0.000 0.000 0.279 123 T C -1.029 173.583 174.700 -0.146 0.000 0.983 123 T CA -0.642 61.371 62.100 -0.145 0.000 1.059 123 T CB 1.687 70.489 68.868 -0.110 0.000 1.396 123 T HN 0.849 nan 8.240 nan 0.000 0.519 124 N N 0.628 119.274 118.700 -0.089 0.000 2.946 124 N HA 0.312 5.052 4.740 -0.000 0.000 0.213 124 N C -3.121 172.365 175.510 -0.041 0.000 1.440 124 N CA -0.967 52.045 53.050 -0.063 0.000 0.745 124 N CB -0.544 37.912 38.487 -0.051 0.000 1.471 124 N HN 0.264 nan 8.380 nan 0.000 0.569 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 125 P CB 0.000 31.684 31.700 -0.026 0.000 0.726