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 3b56_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.981 174.990 -0.016 0.000 1.270 10 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 10 C CB 0.000 27.757 27.740 0.028 0.000 2.134 11 P HA 0.119 nan 4.420 nan 0.000 0.236 11 P C 0.011 177.230 177.300 -0.135 0.000 1.177 11 P CA 0.605 63.705 63.100 0.001 0.000 0.773 11 P CB 0.800 32.569 31.700 0.115 0.000 0.878 12 L N -0.094 120.958 121.223 -0.286 0.000 2.438 12 L HA 0.633 4.975 4.340 0.003 0.000 0.270 12 L C -1.103 175.635 176.870 -0.220 0.000 0.972 12 L CA -0.707 53.935 54.840 -0.329 0.000 0.831 12 L CB 2.283 43.950 42.059 -0.653 0.000 1.273 12 L HN -0.232 nan 8.230 nan 0.000 0.405 13 M N 5.136 124.622 119.600 -0.189 0.000 2.501 13 M HA 0.622 5.103 4.480 0.003 0.000 0.293 13 M C -2.002 174.174 176.300 -0.207 0.000 1.192 13 M CA -0.594 54.555 55.300 -0.252 0.000 0.886 13 M CB 2.299 34.705 32.600 -0.324 0.000 1.710 13 M HN 0.365 nan 8.290 nan 0.000 0.457 14 V N 4.154 123.938 119.914 -0.217 0.000 2.495 14 V HA 0.562 4.684 4.120 0.003 0.000 0.298 14 V C -0.548 175.446 176.094 -0.166 0.000 1.031 14 V CA -0.782 61.422 62.300 -0.159 0.000 0.871 14 V CB 1.982 33.731 31.823 -0.124 0.000 0.988 14 V HN 0.832 nan 8.190 nan 0.000 0.432 15 K N 3.539 123.860 120.400 -0.132 0.000 2.378 15 K HA 0.827 5.149 4.320 0.003 0.000 0.252 15 K C -1.869 174.667 176.600 -0.107 0.000 0.931 15 K CA -0.496 55.722 56.287 -0.114 0.000 0.794 15 K CB 2.249 34.694 32.500 -0.092 0.000 1.181 15 K HN 0.482 nan 8.250 nan 0.000 0.425 16 V N 5.351 125.192 119.914 -0.121 0.000 2.638 16 V HA 0.480 4.602 4.120 0.003 0.000 0.306 16 V C -0.617 175.388 176.094 -0.148 0.000 1.052 16 V CA -0.897 61.310 62.300 -0.155 0.000 0.885 16 V CB 1.530 33.211 31.823 -0.237 0.000 0.999 16 V HN 0.708 nan 8.190 nan 0.000 0.424 17 L N 2.914 124.070 121.223 -0.112 0.000 2.341 17 L HA 0.684 5.025 4.340 0.003 0.000 0.267 17 L C -0.835 176.003 176.870 -0.053 0.000 1.009 17 L CA -0.597 54.203 54.840 -0.066 0.000 0.819 17 L CB 2.300 44.352 42.059 -0.012 0.000 1.323 17 L HN 0.573 nan 8.230 nan 0.000 0.425 18 D N 0.897 121.300 120.400 0.005 0.000 2.381 18 D HA 0.390 5.032 4.640 0.003 0.000 0.235 18 D C 0.255 176.667 176.300 0.186 0.000 1.068 18 D CA -0.350 53.718 54.000 0.112 0.000 0.832 18 D CB 2.275 43.159 40.800 0.140 0.000 1.101 18 D HN 0.604 nan 8.370 nan 0.000 0.515 19 A N 3.280 126.254 122.820 0.258 0.000 2.169 19 A HA 0.073 4.394 4.320 0.003 0.000 0.212 19 A C 1.802 179.510 177.584 0.206 0.000 1.153 19 A CA 0.351 52.508 52.037 0.201 0.000 0.756 19 A CB 0.203 19.315 19.000 0.187 0.000 0.813 19 A HN 0.472 nan 8.150 nan 0.000 0.471 20 V N -0.471 119.624 119.914 0.302 0.000 2.500 20 V HA -0.075 4.047 4.120 0.003 0.000 0.243 20 V C 2.400 178.609 176.094 0.191 0.000 1.039 20 V CA 1.701 64.149 62.300 0.246 0.000 1.053 20 V CB -0.531 31.495 31.823 0.338 0.000 0.695 20 V HN 0.505 nan 8.190 nan 0.000 0.463 21 R N 0.017 120.643 120.500 0.209 0.000 2.254 21 R HA 0.275 4.617 4.340 0.003 0.000 0.195 21 R C 1.337 177.701 176.300 0.107 0.000 0.957 21 R CA 0.651 56.837 56.100 0.144 0.000 1.024 21 R CB 0.221 30.608 30.300 0.145 0.000 0.952 21 R HN 0.541 nan 8.270 nan 0.000 0.484 22 G N 1.982 110.849 108.800 0.111 0.000 2.324 22 G HA2 -0.264 3.698 3.960 0.003 0.000 0.292 22 G HA3 -0.264 3.698 3.960 0.003 0.000 0.292 22 G C -0.237 174.701 174.900 0.064 0.000 1.079 22 G CA 0.454 45.602 45.100 0.079 0.000 1.026 22 G HN 0.433 nan 8.290 nan 0.000 0.506 23 S N -1.154 114.587 115.700 0.068 0.000 2.596 23 S HA 0.892 5.363 4.470 0.003 0.000 0.270 23 S C -2.943 171.676 174.600 0.031 0.000 1.155 23 S CA -1.160 57.070 58.200 0.051 0.000 0.827 23 S CB 3.146 66.385 63.200 0.064 0.000 1.130 23 S HN 0.288 nan 8.310 nan 0.000 0.467 24 P HA 0.292 nan 4.420 nan 0.000 0.269 24 P C -0.739 176.543 177.300 -0.029 0.000 1.209 24 P CA -0.030 63.059 63.100 -0.017 0.000 0.776 24 P CB 0.223 31.917 31.700 -0.011 0.000 0.876 25 A N 4.398 127.139 122.820 -0.133 0.000 2.343 25 A HA 0.417 4.739 4.320 0.003 0.000 0.305 25 A C 0.381 177.866 177.584 -0.164 0.000 1.308 25 A CA -0.584 51.280 52.037 -0.288 0.000 0.949 25 A CB -0.810 17.724 19.000 -0.777 0.000 1.148 25 A HN 0.448 nan 8.150 nan 0.000 0.545 26 I N 2.019 122.612 120.570 0.038 0.000 2.440 26 I HA 0.214 4.386 4.170 0.003 0.000 0.294 26 I C 0.923 177.080 176.117 0.067 0.000 0.995 26 I CA -0.332 60.990 61.300 0.036 0.000 1.306 26 I CB 1.000 39.029 38.000 0.048 0.000 1.407 26 I HN 0.815 nan 8.210 nan 0.000 0.501 27 N N 3.033 121.742 118.700 0.016 0.000 2.747 27 N HA -0.153 4.588 4.740 0.003 0.000 0.249 27 N C -0.911 174.616 175.510 0.029 0.000 1.107 27 N CA 0.340 53.401 53.050 0.019 0.000 0.707 27 N CB -0.819 37.686 38.487 0.030 0.000 1.054 27 N HN 0.324 nan 8.380 nan 0.000 0.555 28 V N 0.549 120.449 119.914 -0.024 0.000 2.488 28 V HA 0.604 4.725 4.120 0.003 0.000 0.277 28 V C 1.192 177.253 176.094 -0.054 0.000 1.046 28 V CA -0.274 61.992 62.300 -0.057 0.000 0.986 28 V CB 1.002 32.695 31.823 -0.216 0.000 0.989 28 V HN 0.431 nan 8.190 nan 0.000 0.475 29 A N 5.467 128.278 122.820 -0.015 0.000 2.440 29 A HA 0.608 4.930 4.320 0.003 0.000 0.251 29 A C -0.345 177.227 177.584 -0.020 0.000 1.089 29 A CA -0.176 51.851 52.037 -0.018 0.000 0.779 29 A CB 0.418 19.461 19.000 0.071 0.000 1.022 29 A HN 0.725 nan 8.150 nan 0.000 0.492 30 V N 4.607 124.452 119.914 -0.115 0.000 2.577 30 V HA 0.375 4.497 4.120 0.003 0.000 0.303 30 V C -0.628 175.315 176.094 -0.252 0.000 1.042 30 V CA -0.563 61.676 62.300 -0.102 0.000 0.872 30 V CB 1.631 33.383 31.823 -0.118 0.000 0.998 30 V HN 0.966 nan 8.190 nan 0.000 0.423 31 H N 3.012 122.005 119.070 -0.128 0.000 2.529 31 H HA 0.633 5.190 4.556 0.002 0.000 0.348 31 H C -1.114 174.005 175.328 -0.349 0.000 1.079 31 H CA -0.515 55.366 56.048 -0.278 0.000 1.198 31 H CB 2.576 32.166 29.762 -0.286 0.000 1.521 31 H HN 0.408 nan 8.280 nan 0.000 0.514 32 V N 4.656 124.375 119.914 -0.324 0.000 2.513 32 V HA 0.367 4.489 4.120 0.003 0.000 0.299 32 V C -0.533 175.384 176.094 -0.296 0.000 1.035 32 V CA -0.595 61.636 62.300 -0.115 0.000 0.889 32 V CB 1.126 33.046 31.823 0.161 0.000 0.988 32 V HN 0.487 nan 8.190 nan 0.000 0.440 33 F N 2.490 122.549 119.950 0.181 0.000 2.577 33 F HA 0.730 5.259 4.527 0.002 0.000 0.318 33 F C 0.103 176.018 175.800 0.191 0.000 1.065 33 F CA -0.820 57.312 58.000 0.219 0.000 0.929 33 F CB 2.025 41.106 39.000 0.135 0.000 1.237 33 F HN 0.309 nan 8.300 nan 0.000 0.468 34 R N 1.560 122.251 120.500 0.319 0.000 2.562 34 R HA 0.405 4.747 4.340 0.003 0.000 0.298 34 R C -0.926 175.384 176.300 0.018 0.000 0.961 34 R CA -0.915 55.104 56.100 -0.134 0.000 0.881 34 R CB 1.524 31.548 30.300 -0.459 0.000 1.159 34 R HN 0.685 nan 8.270 nan 0.000 0.450 35 K N 2.434 122.698 120.400 -0.227 0.000 2.379 35 K HA 0.244 4.566 4.320 0.003 0.000 0.284 35 K C -0.641 175.748 176.600 -0.352 0.000 1.044 35 K CA -0.062 55.901 56.287 -0.540 0.000 0.974 35 K CB 1.014 33.031 32.500 -0.805 0.000 0.962 35 K HN 0.659 nan 8.250 nan 0.000 0.474 36 A N 3.161 125.805 122.820 -0.294 0.000 2.257 36 A HA 0.481 4.802 4.320 0.003 0.000 0.289 36 A C 1.060 178.526 177.584 -0.196 0.000 1.095 36 A CA 0.237 52.163 52.037 -0.185 0.000 0.836 36 A CB 0.721 19.652 19.000 -0.115 0.000 1.111 36 A HN 0.907 nan 8.150 nan 0.000 0.497 37 A N 0.106 122.844 122.820 -0.137 0.000 1.978 37 A HA -0.144 4.178 4.320 0.003 0.000 0.220 37 A C 1.332 178.840 177.584 -0.126 0.000 1.170 37 A CA 2.143 54.107 52.037 -0.122 0.000 0.636 37 A CB -0.699 18.250 19.000 -0.084 0.000 0.810 37 A HN 0.879 nan 8.150 nan 0.000 0.448 38 D N -1.964 118.363 120.400 -0.122 0.000 2.336 38 D HA 0.054 4.696 4.640 0.003 0.000 0.229 38 D C -0.255 175.950 176.300 -0.158 0.000 1.061 38 D CA 0.716 54.647 54.000 -0.116 0.000 0.875 38 D CB -0.240 40.508 40.800 -0.087 0.000 0.904 38 D HN 0.368 nan 8.370 nan 0.000 0.525 39 D N -0.800 119.464 120.400 -0.226 0.000 2.981 39 D HA -0.143 4.498 4.640 0.003 0.000 0.203 39 D C -0.007 176.036 176.300 -0.427 0.000 1.049 39 D CA 1.361 55.168 54.000 -0.323 0.000 1.003 39 D CB -2.056 38.605 40.800 -0.232 0.000 1.085 39 D HN 0.568 nan 8.370 nan 0.000 0.432 40 T N -2.914 111.443 114.554 -0.329 0.000 2.874 40 T HA 0.471 4.823 4.350 0.003 0.000 0.281 40 T C 0.166 174.646 174.700 -0.366 0.000 0.994 40 T CA -0.573 61.352 62.100 -0.293 0.000 1.015 40 T CB 1.149 69.948 68.868 -0.115 0.000 1.028 40 T HN 0.162 nan 8.240 nan 0.000 0.523 41 W N 1.038 122.282 121.300 -0.093 0.000 2.316 41 W HA 0.414 5.075 4.660 0.002 0.000 0.308 41 W C 0.476 177.024 176.519 0.048 0.000 1.106 41 W CA -0.715 56.581 57.345 -0.080 0.000 1.262 41 W CB 0.719 30.008 29.460 -0.284 0.000 1.233 41 W HN 0.641 nan 8.180 nan 0.000 0.447 42 E N 4.643 125.064 120.200 0.370 0.000 2.197 42 E HA 0.225 4.576 4.350 0.003 0.000 0.281 42 E C -2.134 174.770 176.600 0.505 0.000 0.995 42 E CA -2.013 54.592 56.400 0.340 0.000 0.808 42 E CB 1.117 30.933 29.700 0.194 0.000 1.093 42 E HN -0.067 nan 8.360 nan 0.000 0.394 43 P HA -0.108 nan 4.420 nan 0.000 0.264 43 P C -0.725 176.702 177.300 0.213 0.000 1.183 43 P CA 0.587 63.828 63.100 0.234 0.000 0.763 43 P CB 0.313 32.108 31.700 0.158 0.000 0.807 44 F N 3.173 123.090 119.950 -0.054 0.000 2.531 44 F HA 0.589 5.118 4.527 0.003 0.000 0.273 44 F C -0.018 175.766 175.800 -0.026 0.000 0.960 44 F CA 0.583 58.599 58.000 0.027 0.000 1.207 44 F CB 0.393 39.482 39.000 0.148 0.000 1.012 44 F HN 0.382 nan 8.300 nan 0.000 0.738 45 A N -0.185 122.568 122.820 -0.111 0.000 2.599 45 A HA 0.657 4.979 4.320 0.003 0.000 0.294 45 A C -1.119 176.340 177.584 -0.209 0.000 1.055 45 A CA 0.098 52.003 52.037 -0.220 0.000 0.683 45 A CB 0.626 19.483 19.000 -0.238 0.000 1.278 45 A HN 0.561 nan 8.150 nan 0.000 0.412 46 S N -0.510 115.044 115.700 -0.243 0.000 2.615 46 S HA 0.989 5.461 4.470 0.003 0.000 0.269 46 S C -0.179 174.256 174.600 -0.274 0.000 1.161 46 S CA -0.047 57.947 58.200 -0.344 0.000 0.817 46 S CB 1.165 64.018 63.200 -0.578 0.000 1.131 46 S HN 2.691 nan 8.310 nan 0.000 0.467 47 G N 0.260 108.882 108.800 -0.296 0.000 2.340 47 G HA2 0.554 4.516 3.960 0.003 0.000 0.299 47 G HA3 0.554 4.516 3.960 0.003 0.000 0.299 47 G C -2.405 172.395 174.900 -0.168 0.000 1.291 47 G CA -0.896 44.089 45.100 -0.192 0.000 0.841 47 G HN 0.631 nan 8.290 nan 0.000 0.500 48 K N 1.062 121.397 120.400 -0.108 0.000 2.324 48 K HA 0.586 4.907 4.320 0.003 0.000 0.253 48 K C 0.193 176.753 176.600 -0.066 0.000 0.932 48 K CA -0.571 55.668 56.287 -0.080 0.000 0.799 48 K CB 1.701 34.170 32.500 -0.052 0.000 1.154 48 K HN 0.939 nan 8.250 nan 0.000 0.425 49 T N -0.968 113.544 114.554 -0.071 0.000 2.932 49 T HA 0.082 4.433 4.350 0.003 0.000 0.312 49 T C 0.926 175.606 174.700 -0.033 0.000 1.071 49 T CA -0.439 61.624 62.100 -0.062 0.000 1.128 49 T CB 0.414 69.227 68.868 -0.092 0.000 0.984 49 T HN 0.557 nan 8.240 nan 0.000 0.549 50 S N 1.683 117.375 115.700 -0.012 0.000 2.640 50 S HA 0.199 4.670 4.470 0.003 0.000 0.262 50 S C 1.116 175.715 174.600 -0.002 0.000 1.232 50 S CA -0.703 57.497 58.200 -0.001 0.000 0.988 50 S CB 0.234 63.446 63.200 0.020 0.000 1.034 50 S HN 0.787 nan 8.310 nan 0.000 0.569 51 E N 0.551 120.751 120.200 0.000 0.000 2.267 51 E HA -0.118 4.234 4.350 0.003 0.000 0.197 51 E C 1.780 178.382 176.600 0.003 0.000 0.998 51 E CA 1.293 57.694 56.400 0.002 0.000 0.830 51 E CB -0.241 29.460 29.700 0.001 0.000 0.751 51 E HN 0.751 nan 8.360 nan 0.000 0.491 52 S N -1.014 114.690 115.700 0.006 0.000 2.575 52 S HA 0.202 4.674 4.470 0.003 0.000 0.215 52 S C 1.523 176.123 174.600 -0.001 0.000 0.966 52 S CA 0.239 58.445 58.200 0.009 0.000 0.911 52 S CB 0.566 63.780 63.200 0.024 0.000 0.780 52 S HN 0.334 nan 8.310 nan 0.000 0.514 53 G N 0.544 109.334 108.800 -0.017 0.000 2.148 53 G HA2 -0.237 3.724 3.960 0.003 0.000 0.254 53 G HA3 -0.237 3.724 3.960 0.003 0.000 0.254 53 G C -0.285 174.579 174.900 -0.059 0.000 0.981 53 G CA 0.321 45.389 45.100 -0.054 0.000 0.670 53 G HN 0.628 nan 8.290 nan 0.000 0.528 54 E N -0.967 119.222 120.200 -0.019 0.000 2.212 54 E HA 0.685 5.037 4.350 0.003 0.000 0.270 54 E C -0.803 175.775 176.600 -0.037 0.000 0.956 54 E CA -1.068 55.305 56.400 -0.044 0.000 0.825 54 E CB 2.145 31.881 29.700 0.059 0.000 1.167 54 E HN 0.181 nan 8.360 nan 0.000 0.400 55 L N 2.803 123.933 121.223 -0.155 0.000 2.377 55 L HA 0.360 4.702 4.340 0.003 0.000 0.270 55 L C -1.494 175.246 176.870 -0.216 0.000 0.991 55 L CA -0.260 54.512 54.840 -0.113 0.000 0.851 55 L CB 0.554 42.541 42.059 -0.121 0.000 1.218 55 L HN 0.538 nan 8.230 nan 0.000 0.420 56 H N 2.706 121.732 119.070 -0.073 0.000 2.595 56 H HA 0.733 5.290 4.556 0.003 0.000 0.346 56 H C 0.915 176.197 175.328 -0.078 0.000 1.181 56 H CA 0.041 56.047 56.048 -0.071 0.000 1.242 56 H CB 1.747 31.474 29.762 -0.058 0.000 1.652 56 H HN 0.757 nan 8.280 nan 0.000 0.548 57 G N 0.375 109.204 108.800 0.048 0.000 2.143 57 G HA2 -0.284 3.678 3.960 0.003 0.000 0.248 57 G HA3 -0.284 3.678 3.960 0.003 0.000 0.248 57 G C 0.904 175.766 174.900 -0.064 0.000 0.991 57 G CA 0.567 45.661 45.100 -0.010 0.000 0.689 57 G HN 0.538 nan 8.290 nan 0.000 0.522 58 L N -0.965 120.203 121.223 -0.092 0.000 2.083 58 L HA 0.176 4.517 4.340 0.003 0.000 0.209 58 L C 1.729 178.507 176.870 -0.153 0.000 1.083 58 L CA 2.043 56.809 54.840 -0.124 0.000 0.752 58 L CB -0.072 41.917 42.059 -0.117 0.000 0.899 58 L HN 0.473 nan 8.230 nan 0.000 0.433 59 T N -2.323 112.158 114.554 -0.123 0.000 2.731 59 T HA 0.423 4.774 4.350 0.003 0.000 0.300 59 T C -0.844 173.835 174.700 -0.035 0.000 1.283 59 T CA -0.295 61.746 62.100 -0.098 0.000 1.005 59 T CB 1.641 70.524 68.868 0.025 0.000 1.420 59 T HN 0.150 nan 8.240 nan 0.000 0.503 60 T N -0.972 113.601 114.554 0.032 0.000 2.942 60 T HA 0.508 4.860 4.350 0.003 0.000 0.289 60 T C 1.039 175.821 174.700 0.136 0.000 1.044 60 T CA -0.594 61.540 62.100 0.058 0.000 1.023 60 T CB 1.686 70.582 68.868 0.045 0.000 1.123 60 T HN 0.725 nan 8.240 nan 0.000 0.512 61 E N 0.205 120.479 120.200 0.123 0.000 2.097 61 E HA -0.263 4.089 4.350 0.003 0.000 0.196 61 E C 1.860 178.567 176.600 0.177 0.000 1.000 61 E CA 1.489 57.990 56.400 0.167 0.000 0.804 61 E CB -0.025 29.747 29.700 0.121 0.000 0.740 61 E HN 0.793 nan 8.360 nan 0.000 0.454 62 E N 0.707 120.986 120.200 0.131 0.000 2.118 62 E HA -0.250 4.102 4.350 0.003 0.000 0.195 62 E C 1.529 178.224 176.600 0.159 0.000 0.992 62 E CA 1.522 57.993 56.400 0.118 0.000 0.804 62 E CB -0.010 29.738 29.700 0.081 0.000 0.741 62 E HN 0.426 nan 8.360 nan 0.000 0.458 63 E N -0.852 119.472 120.200 0.206 0.000 2.318 63 E HA -0.041 4.311 4.350 0.003 0.000 0.193 63 E C 0.335 177.233 176.600 0.497 0.000 0.998 63 E CA -0.142 56.432 56.400 0.291 0.000 0.859 63 E CB -0.004 29.824 29.700 0.214 0.000 0.812 63 E HN 0.084 nan 8.360 nan 0.000 0.492 64 F N 2.916 123.027 119.950 0.270 0.000 2.640 64 F HA 0.101 4.630 4.527 0.002 0.000 0.354 64 F C 0.278 176.155 175.800 0.128 0.000 1.213 64 F CA -1.238 56.886 58.000 0.207 0.000 1.314 64 F CB -0.339 38.716 39.000 0.092 0.000 1.679 64 F HN -0.302 nan 8.300 nan 0.000 0.622 65 V N 0.026 119.961 119.914 0.036 0.000 3.133 65 V HA 0.270 4.392 4.120 0.003 0.000 0.305 65 V C 0.541 176.530 176.094 -0.175 0.000 1.084 65 V CA -1.109 61.163 62.300 -0.048 0.000 1.089 65 V CB 0.522 32.354 31.823 0.015 0.000 1.073 65 V HN 0.429 nan 8.190 nan 0.000 0.477 66 E N 1.140 121.265 120.200 -0.125 0.000 2.481 66 E HA 0.457 4.809 4.350 0.003 0.000 0.263 66 E C 0.378 176.896 176.600 -0.137 0.000 0.992 66 E CA 1.052 57.379 56.400 -0.121 0.000 0.938 66 E CB 0.502 30.165 29.700 -0.061 0.000 0.933 66 E HN 1.214 nan 8.360 nan 0.000 0.453 67 G N 1.580 110.290 108.800 -0.150 0.000 2.324 67 G HA2 0.208 4.170 3.960 0.003 0.000 0.293 67 G HA3 0.208 4.170 3.960 0.003 0.000 0.293 67 G C -1.355 173.357 174.900 -0.314 0.000 1.297 67 G CA -1.081 43.849 45.100 -0.284 0.000 0.853 67 G HN 0.392 nan 8.290 nan 0.000 0.535 68 I N 0.804 121.135 120.570 -0.398 0.000 2.331 68 I HA 0.459 4.631 4.170 0.003 0.000 0.292 68 I C -0.808 175.076 176.117 -0.388 0.000 0.998 68 I CA -0.575 60.560 61.300 -0.276 0.000 1.267 68 I CB 1.095 39.017 38.000 -0.130 0.000 1.386 68 I HN 0.380 nan 8.210 nan 0.000 0.476 69 Y N 5.053 125.120 120.300 -0.388 0.000 2.468 69 Y HA 0.497 5.048 4.550 0.002 0.000 0.342 69 Y C -0.003 175.702 175.900 -0.325 0.000 1.021 69 Y CA -0.816 57.052 58.100 -0.387 0.000 1.079 69 Y CB 1.873 39.877 38.460 -0.759 0.000 1.226 69 Y HN 0.393 nan 8.280 nan 0.000 0.460 70 K N 1.907 122.244 120.400 -0.105 0.000 2.376 70 K HA 0.697 5.018 4.320 0.003 0.000 0.257 70 K C -2.040 174.585 176.600 0.041 0.000 0.939 70 K CA -0.614 55.524 56.287 -0.248 0.000 0.809 70 K CB 1.423 33.336 32.500 -0.978 0.000 1.121 70 K HN 0.536 nan 8.250 nan 0.000 0.425 71 V N 3.853 123.829 119.914 0.102 0.000 2.347 71 V HA 0.253 4.375 4.120 0.003 0.000 0.280 71 V C -0.428 175.700 176.094 0.057 0.000 1.021 71 V CA -0.689 61.679 62.300 0.113 0.000 0.847 71 V CB 1.173 33.084 31.823 0.147 0.000 0.990 71 V HN 0.817 nan 8.190 nan 0.000 0.444 72 E N 4.601 124.841 120.200 0.067 0.000 2.156 72 E HA 0.577 4.929 4.350 0.003 0.000 0.279 72 E C -1.091 175.512 176.600 0.005 0.000 0.965 72 E CA -0.487 55.913 56.400 0.001 0.000 0.789 72 E CB 1.262 30.947 29.700 -0.025 0.000 1.098 72 E HN 0.630 nan 8.360 nan 0.000 0.397 73 I N 3.519 124.074 120.570 -0.026 0.000 2.362 73 I HA 0.132 4.304 4.170 0.003 0.000 0.289 73 I C -0.265 175.849 176.117 -0.005 0.000 0.994 73 I CA -0.706 60.567 61.300 -0.045 0.000 1.158 73 I CB 1.459 39.387 38.000 -0.121 0.000 1.315 73 I HN 0.464 nan 8.210 nan 0.000 0.451 74 D N 4.895 125.309 120.400 0.023 0.000 2.608 74 D HA 0.009 4.651 4.640 0.003 0.000 0.224 74 D C 1.504 177.841 176.300 0.061 0.000 1.123 74 D CA -0.074 53.968 54.000 0.070 0.000 1.030 74 D CB 0.545 41.396 40.800 0.085 0.000 1.093 74 D HN 0.680 nan 8.370 nan 0.000 0.497 75 T N -0.236 114.358 114.554 0.066 0.000 2.821 75 T HA -0.182 4.170 4.350 0.003 0.000 0.267 75 T C 1.814 176.659 174.700 0.243 0.000 1.046 75 T CA 0.880 63.035 62.100 0.093 0.000 1.139 75 T CB -0.025 68.934 68.868 0.151 0.000 0.871 75 T HN 0.263 nan 8.240 nan 0.000 0.454 76 K N 1.039 121.582 120.400 0.239 0.000 2.026 76 K HA -0.086 4.236 4.320 0.003 0.000 0.208 76 K C 2.585 179.305 176.600 0.200 0.000 1.048 76 K CA 1.592 58.027 56.287 0.247 0.000 0.929 76 K CB -0.332 32.257 32.500 0.148 0.000 0.713 76 K HN 0.366 nan 8.250 nan 0.000 0.439 77 S N 0.019 115.802 115.700 0.137 0.000 2.399 77 S HA -0.165 4.306 4.470 0.003 0.000 0.231 77 S C 1.553 176.199 174.600 0.075 0.000 1.022 77 S CA 1.129 59.387 58.200 0.096 0.000 0.983 77 S CB -0.450 62.796 63.200 0.077 0.000 0.803 77 S HN 0.412 nan 8.310 nan 0.000 0.480 78 Y N 1.029 121.282 120.300 -0.078 0.000 2.097 78 Y HA -0.211 4.340 4.550 0.003 0.000 0.282 78 Y C 1.878 177.663 175.900 -0.193 0.000 1.152 78 Y CA 1.369 59.336 58.100 -0.221 0.000 1.136 78 Y CB -0.612 37.590 38.460 -0.430 0.000 0.975 78 Y HN 0.270 nan 8.280 nan 0.000 0.498 79 W N 0.773 122.102 121.300 0.048 0.000 2.358 79 W HA -0.139 4.522 4.660 0.002 0.000 0.303 79 W C 2.449 178.931 176.519 -0.062 0.000 1.208 79 W CA 1.341 58.669 57.345 -0.028 0.000 1.274 79 W CB -0.246 29.275 29.460 0.102 0.000 1.138 79 W HN -0.094 nan 8.180 nan 0.000 0.515 80 K N 0.128 120.639 120.400 0.185 0.000 2.103 80 K HA -0.158 4.163 4.320 0.003 0.000 0.207 80 K C 2.199 178.816 176.600 0.028 0.000 1.048 80 K CA 1.483 57.830 56.287 0.100 0.000 0.930 80 K CB -0.551 31.999 32.500 0.084 0.000 0.716 80 K HN 0.125 nan 8.250 nan 0.000 0.444 81 A N 0.887 123.686 122.820 -0.036 0.000 2.067 81 A HA -0.061 4.261 4.320 0.003 0.000 0.219 81 A C 1.804 179.330 177.584 -0.096 0.000 1.158 81 A CA 1.038 53.031 52.037 -0.074 0.000 0.661 81 A CB -0.320 18.618 19.000 -0.104 0.000 0.801 81 A HN 0.179 nan 8.150 nan 0.000 0.452 82 L N -1.319 119.832 121.223 -0.119 0.000 2.592 82 L HA 0.224 4.566 4.340 0.003 0.000 0.227 82 L C 1.519 178.403 176.870 0.024 0.000 1.127 82 L CA 0.434 55.229 54.840 -0.074 0.000 0.884 82 L CB -0.146 41.843 42.059 -0.117 0.000 1.065 82 L HN 0.525 nan 8.230 nan 0.000 0.457 83 G N 1.390 110.213 108.800 0.039 0.000 2.176 83 G HA2 -0.285 3.677 3.960 0.003 0.000 0.252 83 G HA3 -0.285 3.677 3.960 0.003 0.000 0.252 83 G C -0.010 174.940 174.900 0.082 0.000 1.024 83 G CA 0.051 45.183 45.100 0.054 0.000 0.755 83 G HN 0.321 nan 8.290 nan 0.000 0.507 84 I N 0.505 121.156 120.570 0.135 0.000 2.474 84 I HA 0.457 4.628 4.170 0.003 0.000 0.294 84 I C 0.592 176.787 176.117 0.131 0.000 1.005 84 I CA -0.790 60.592 61.300 0.138 0.000 1.113 84 I CB 2.082 40.212 38.000 0.215 0.000 1.289 84 I HN 0.112 nan 8.210 nan 0.000 0.436 85 S N 7.601 123.348 115.700 0.078 0.000 2.448 85 S HA 0.429 4.901 4.470 0.003 0.000 0.279 85 S C -2.277 172.356 174.600 0.055 0.000 1.195 85 S CA -1.079 57.172 58.200 0.086 0.000 1.051 85 S CB 0.224 63.485 63.200 0.102 0.000 0.948 85 S HN 0.338 nan 8.310 nan 0.000 0.493 86 P HA 0.344 nan 4.420 nan 0.000 0.287 86 P C 0.123 177.271 177.300 -0.254 0.000 1.290 86 P CA -0.765 62.267 63.100 -0.112 0.000 0.889 86 P CB 0.848 32.620 31.700 0.119 0.000 1.190 87 F N 0.659 120.191 119.950 -0.696 0.000 2.188 87 F HA 0.124 4.653 4.527 0.003 0.000 0.289 87 F C 0.832 176.341 175.800 -0.486 0.000 1.082 87 F CA 0.931 58.403 58.000 -0.881 0.000 1.282 87 F CB -0.578 37.573 39.000 -1.415 0.000 1.060 87 F HN 0.282 nan 8.300 nan 0.000 0.493 88 H N 0.515 119.494 119.070 -0.152 0.000 2.551 88 H HA 0.169 4.726 4.556 0.002 0.000 0.358 88 H C 1.246 176.481 175.328 -0.155 0.000 1.151 88 H CA -0.083 55.863 56.048 -0.170 0.000 1.374 88 H CB 0.667 30.500 29.762 0.118 0.000 1.473 88 H HN 0.056 nan 8.280 nan 0.000 0.574 89 E N 1.275 121.406 120.200 -0.116 0.000 2.072 89 E HA -0.074 4.277 4.350 0.003 0.000 0.190 89 E C 0.361 176.973 176.600 0.020 0.000 0.982 89 E CA 1.227 57.567 56.400 -0.099 0.000 0.803 89 E CB 0.135 29.713 29.700 -0.203 0.000 0.755 89 E HN 0.768 nan 8.360 nan 0.000 0.453 90 H N -3.317 115.787 119.070 0.057 0.000 2.917 90 H HA 0.621 5.179 4.556 0.003 0.000 0.299 90 H C -1.378 173.882 175.328 -0.114 0.000 1.418 90 H CA -0.775 55.266 56.048 -0.012 0.000 1.138 90 H CB 0.811 30.559 29.762 -0.023 0.000 1.830 90 H HN -0.042 nan 8.280 nan 0.000 0.514 91 A N 1.012 123.772 122.820 -0.101 0.000 2.304 91 A HA 0.467 4.788 4.320 0.003 0.000 0.323 91 A C -0.390 177.161 177.584 -0.056 0.000 1.195 91 A CA -0.629 51.142 52.037 -0.443 0.000 0.826 91 A CB 0.934 19.332 19.000 -1.003 0.000 1.184 91 A HN 0.611 nan 8.150 nan 0.000 0.496 92 E N 1.189 121.423 120.200 0.056 0.000 2.187 92 E HA 0.527 4.878 4.350 0.003 0.000 0.268 92 E C -1.470 175.187 176.600 0.095 0.000 0.896 92 E CA -0.622 55.833 56.400 0.091 0.000 0.766 92 E CB 2.291 32.066 29.700 0.124 0.000 1.142 92 E HN 0.387 nan 8.360 nan 0.000 0.408 93 V N 3.674 123.643 119.914 0.091 0.000 2.407 93 V HA 0.329 4.451 4.120 0.003 0.000 0.291 93 V C -0.500 175.727 176.094 0.222 0.000 1.018 93 V CA -0.769 61.629 62.300 0.163 0.000 0.842 93 V CB 1.676 33.594 31.823 0.160 0.000 0.996 93 V HN 0.392 nan 8.190 nan 0.000 0.426 94 V N 6.616 126.670 119.914 0.234 0.000 2.487 94 V HA 0.740 4.862 4.120 0.003 0.000 0.298 94 V C -0.581 175.715 176.094 0.337 0.000 1.028 94 V CA -0.529 61.893 62.300 0.204 0.000 0.860 94 V CB 1.354 33.261 31.823 0.139 0.000 0.991 94 V HN 0.835 nan 8.190 nan 0.000 0.427 95 F N 1.189 121.231 119.950 0.153 0.000 2.668 95 F HA 0.773 5.301 4.527 0.002 0.000 0.309 95 F C -0.530 175.360 175.800 0.151 0.000 1.117 95 F CA -0.835 57.250 58.000 0.141 0.000 0.951 95 F CB 1.507 40.586 39.000 0.131 0.000 1.323 95 F HN 0.233 nan 8.300 nan 0.000 0.451 96 T N 2.153 116.852 114.554 0.243 0.000 2.799 96 T HA 0.692 5.043 4.350 0.003 0.000 0.286 96 T C -0.128 174.719 174.700 0.245 0.000 0.973 96 T CA -0.214 61.954 62.100 0.114 0.000 1.035 96 T CB 1.164 70.090 68.868 0.097 0.000 0.932 96 T HN 0.903 nan 8.240 nan 0.000 0.469 97 A N 4.272 127.126 122.820 0.056 0.000 2.320 97 A HA 0.590 4.912 4.320 0.003 0.000 0.287 97 A C -0.005 177.610 177.584 0.051 0.000 1.181 97 A CA -0.661 51.355 52.037 -0.035 0.000 0.831 97 A CB -0.116 18.533 19.000 -0.586 0.000 1.102 97 A HN 0.873 nan 8.150 nan 0.000 0.513 98 N N 1.593 120.417 118.700 0.207 0.000 2.314 98 N HA 0.371 5.112 4.740 0.003 0.000 0.294 98 N C -1.457 174.147 175.510 0.156 0.000 1.029 98 N CA -0.619 52.516 53.050 0.141 0.000 0.845 98 N CB 1.682 40.251 38.487 0.136 0.000 1.321 98 N HN 0.472 nan 8.380 nan 0.000 0.481 99 D N 0.577 121.032 120.400 0.092 0.000 2.934 99 D HA -0.011 4.631 4.640 0.003 0.000 0.237 99 D C 0.007 176.348 176.300 0.069 0.000 1.158 99 D CA 0.198 54.250 54.000 0.087 0.000 0.971 99 D CB -0.461 40.374 40.800 0.057 0.000 1.123 99 D HN 0.445 nan 8.370 nan 0.000 0.467 100 S N -0.176 115.568 115.700 0.074 0.000 3.811 100 S HA 0.467 4.938 4.470 0.003 0.000 0.205 100 S C 1.011 175.631 174.600 0.034 0.000 1.445 100 S CA -0.135 58.094 58.200 0.048 0.000 1.097 100 S CB -0.180 63.046 63.200 0.044 0.000 1.350 100 S HN 0.440 nan 8.310 nan 0.000 0.471 101 G N 2.321 111.143 108.800 0.037 0.000 2.725 101 G HA2 -0.123 3.839 3.960 0.003 0.000 0.220 101 G HA3 -0.123 3.839 3.960 0.003 0.000 0.220 101 G C -3.181 171.741 174.900 0.036 0.000 1.357 101 G CA -0.881 44.237 45.100 0.030 0.000 0.866 101 G HN 0.536 nan 8.290 nan 0.000 0.548 102 P HA 0.527 nan 4.420 nan 0.000 0.275 102 P C -0.179 177.127 177.300 0.010 0.000 1.276 102 P CA 0.251 63.371 63.100 0.032 0.000 0.782 102 P CB 0.537 32.251 31.700 0.023 0.000 0.851 103 R N 2.812 123.328 120.500 0.025 0.000 2.621 103 R HA 0.492 4.834 4.340 0.003 0.000 0.284 103 R C -0.224 176.061 176.300 -0.026 0.000 0.998 103 R CA -0.804 55.256 56.100 -0.067 0.000 0.895 103 R CB 2.682 32.868 30.300 -0.189 0.000 1.195 103 R HN 0.367 nan 8.270 nan 0.000 0.450 104 R N 2.212 122.649 120.500 -0.106 0.000 2.445 104 R HA 0.354 4.696 4.340 0.003 0.000 0.308 104 R C -1.117 175.094 176.300 -0.149 0.000 0.961 104 R CA -0.732 55.352 56.100 -0.027 0.000 0.862 104 R CB 1.378 31.666 30.300 -0.020 0.000 1.144 104 R HN 0.451 nan 8.270 nan 0.000 0.447 105 Y N 0.682 120.952 120.300 -0.049 0.000 2.331 105 Y HA 0.260 4.811 4.550 0.002 0.000 0.338 105 Y C 0.305 176.110 175.900 -0.159 0.000 0.976 105 Y CA -0.520 57.517 58.100 -0.104 0.000 1.137 105 Y CB 2.127 40.531 38.460 -0.094 0.000 1.172 105 Y HN 0.413 nan 8.280 nan 0.000 0.478 106 T N 5.440 119.968 114.554 -0.043 0.000 2.758 106 T HA 0.457 4.808 4.350 0.003 0.000 0.285 106 T C -0.326 174.313 174.700 -0.102 0.000 0.981 106 T CA -0.519 61.530 62.100 -0.084 0.000 0.965 106 T CB 0.322 69.139 68.868 -0.085 0.000 0.927 106 T HN 0.258 nan 8.240 nan 0.000 0.448 107 I N 3.590 124.089 120.570 -0.118 0.000 2.312 107 I HA 0.565 4.736 4.170 0.003 0.000 0.290 107 I C 0.457 176.523 176.117 -0.086 0.000 1.008 107 I CA -0.834 60.395 61.300 -0.118 0.000 1.226 107 I CB 0.381 38.312 38.000 -0.115 0.000 1.371 107 I HN 0.642 nan 8.210 nan 0.000 0.468 108 A N 5.550 128.331 122.820 -0.064 0.000 2.356 108 A HA 0.968 5.289 4.320 0.003 0.000 0.323 108 A C -0.566 177.003 177.584 -0.025 0.000 1.119 108 A CA -0.532 51.474 52.037 -0.052 0.000 0.790 108 A CB 1.748 20.721 19.000 -0.043 0.000 1.273 108 A HN 0.793 nan 8.150 nan 0.000 0.452 109 A N 0.774 123.576 122.820 -0.030 0.000 2.422 109 A HA 0.670 4.992 4.320 0.003 0.000 0.302 109 A C -1.549 176.039 177.584 0.007 0.000 1.041 109 A CA -0.398 51.640 52.037 0.001 0.000 0.708 109 A CB 1.316 20.287 19.000 -0.049 0.000 1.257 109 A HN 1.651 nan 8.150 nan 0.000 0.414 110 L N 2.955 124.221 121.223 0.071 0.000 2.319 110 L HA 0.694 5.035 4.340 0.003 0.000 0.281 110 L C -1.309 175.663 176.870 0.171 0.000 1.005 110 L CA -0.278 54.615 54.840 0.088 0.000 0.828 110 L CB 0.923 43.033 42.059 0.084 0.000 1.227 110 L HN 0.612 nan 8.230 nan 0.000 0.415 111 L N 4.401 125.739 121.223 0.192 0.000 2.307 111 L HA 0.683 5.024 4.340 0.003 0.000 0.284 111 L C -0.013 177.207 176.870 0.583 0.000 1.023 111 L CA -0.351 54.716 54.840 0.378 0.000 0.810 111 L CB 1.706 43.938 42.059 0.287 0.000 1.231 111 L HN 0.624 nan 8.230 nan 0.000 0.423 112 S N 2.041 118.058 115.700 0.528 0.000 2.634 112 S HA 0.463 4.935 4.470 0.003 0.000 0.296 112 S C -2.032 172.551 174.600 -0.027 0.000 1.104 112 S CA -1.044 57.328 58.200 0.287 0.000 0.920 112 S CB 2.325 65.616 63.200 0.152 0.000 1.111 112 S HN 0.366 nan 8.310 nan 0.000 0.493 113 P HA -0.048 nan 4.420 nan 0.000 0.216 113 P C 0.085 177.340 177.300 -0.075 0.000 1.150 113 P CA 1.339 64.015 63.100 -0.707 0.000 0.837 113 P CB 0.064 31.442 31.700 -0.537 0.000 0.786 114 Y N -2.045 118.213 120.300 -0.069 0.000 2.584 114 Y HA 0.454 5.005 4.550 0.002 0.000 0.254 114 Y C 0.659 176.635 175.900 0.126 0.000 1.177 114 Y CA -0.125 57.970 58.100 -0.008 0.000 1.216 114 Y CB 0.547 38.902 38.460 -0.176 0.000 1.172 114 Y HN -0.177 nan 8.280 nan 0.000 0.529 115 S N -0.042 115.860 115.700 0.336 0.000 2.537 115 S HA 0.650 5.122 4.470 0.003 0.000 0.270 115 S C -1.733 173.034 174.600 0.278 0.000 1.142 115 S CA -0.500 57.841 58.200 0.236 0.000 0.870 115 S CB 0.768 64.032 63.200 0.107 0.000 1.112 115 S HN 0.176 nan 8.310 nan 0.000 0.466 116 Y N -0.182 120.161 120.300 0.073 0.000 2.588 116 Y HA 0.859 5.411 4.550 0.004 0.000 0.343 116 Y C -0.669 175.246 175.900 0.026 0.000 1.065 116 Y CA -0.977 57.153 58.100 0.050 0.000 1.038 116 Y CB 1.028 39.494 38.460 0.010 0.000 1.297 116 Y HN 0.434 nan 8.280 nan 0.000 0.467 117 S N 0.840 116.658 115.700 0.196 0.000 2.568 117 S HA 0.753 5.225 4.470 0.003 0.000 0.302 117 S C -0.962 173.751 174.600 0.188 0.000 1.082 117 S CA -0.749 57.520 58.200 0.116 0.000 1.009 117 S CB 1.861 65.101 63.200 0.067 0.000 1.069 117 S HN 0.813 nan 8.310 nan 0.000 0.500 118 T N 0.933 115.571 114.554 0.140 0.000 2.933 118 T HA 0.685 5.037 4.350 0.003 0.000 0.305 118 T C -1.019 173.713 174.700 0.054 0.000 1.092 118 T CA -0.284 61.882 62.100 0.110 0.000 1.008 118 T CB 1.807 70.766 68.868 0.152 0.000 1.102 118 T HN 0.572 nan 8.240 nan 0.000 0.469 119 T N 1.609 116.176 114.554 0.021 0.000 2.865 119 T HA 0.803 5.155 4.350 0.003 0.000 0.294 119 T C -1.510 173.170 174.700 -0.034 0.000 1.119 119 T CA -0.306 61.793 62.100 -0.001 0.000 1.007 119 T CB 1.395 70.262 68.868 -0.003 0.000 1.225 119 T HN 0.936 nan 8.240 nan 0.000 0.515 120 A N 1.850 124.642 122.820 -0.046 0.000 2.331 120 A HA 0.748 5.070 4.320 0.003 0.000 0.320 120 A C -1.061 176.481 177.584 -0.071 0.000 1.138 120 A CA -0.522 51.466 52.037 -0.082 0.000 0.790 120 A CB 1.217 20.158 19.000 -0.098 0.000 1.206 120 A HN 0.689 nan 8.150 nan 0.000 0.470 121 V N 3.322 123.186 119.914 -0.083 0.000 2.326 121 V HA 0.415 4.536 4.120 0.003 0.000 0.281 121 V C -0.535 175.485 176.094 -0.124 0.000 1.015 121 V CA -0.458 61.792 62.300 -0.083 0.000 0.823 121 V CB 1.145 32.929 31.823 -0.065 0.000 1.009 121 V HN 0.614 nan 8.190 nan 0.000 0.436 122 V N 4.602 124.423 119.914 -0.155 0.000 2.378 122 V HA 0.712 4.834 4.120 0.003 0.000 0.288 122 V C 0.235 176.211 176.094 -0.198 0.000 1.016 122 V CA -0.274 61.865 62.300 -0.268 0.000 0.840 122 V CB 1.734 33.337 31.823 -0.366 0.000 0.994 122 V HN 0.990 nan 8.190 nan 0.000 0.431 123 T N 1.001 115.446 114.554 -0.181 0.000 2.906 123 T HA 0.524 4.875 4.350 0.003 0.000 0.295 123 T C -0.198 174.444 174.700 -0.096 0.000 1.075 123 T CA -0.961 61.073 62.100 -0.111 0.000 1.005 123 T CB 1.751 70.575 68.868 -0.074 0.000 1.136 123 T HN 0.390 nan 8.240 nan 0.000 0.498 124 N N 0.000 118.663 118.700 -0.062 0.000 1.763 124 N HA 0.000 4.742 4.740 0.003 0.000 0.220 124 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 124 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667