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 2f8i_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.021 174.990 0.052 0.000 1.270 10 C CA 0.000 59.050 59.018 0.054 0.000 1.963 10 C CB 0.000 27.782 27.740 0.070 0.000 2.134 11 P HA 0.113 nan 4.420 nan 0.000 0.231 11 P C -0.225 177.117 177.300 0.069 0.000 1.168 11 P CA 0.629 63.811 63.100 0.138 0.000 0.779 11 P CB 0.433 32.302 31.700 0.281 0.000 0.844 12 L N -0.160 120.989 121.223 -0.123 0.000 2.482 12 L HA 0.583 4.925 4.340 0.004 0.000 0.269 12 L C -1.078 175.715 176.870 -0.128 0.000 0.967 12 L CA -0.639 54.090 54.840 -0.185 0.000 0.851 12 L CB 1.979 43.715 42.059 -0.539 0.000 1.242 12 L HN -0.230 nan 8.230 nan 0.000 0.404 13 M N 5.077 124.619 119.600 -0.098 0.000 2.518 13 M HA 0.682 5.164 4.480 0.004 0.000 0.300 13 M C -1.884 174.318 176.300 -0.164 0.000 1.175 13 M CA -0.636 54.557 55.300 -0.178 0.000 0.890 13 M CB 2.353 34.838 32.600 -0.191 0.000 1.710 13 M HN 0.360 nan 8.290 nan 0.000 0.453 14 V N 3.690 123.477 119.914 -0.212 0.000 2.656 14 V HA 0.575 4.698 4.120 0.004 0.000 0.307 14 V C -0.864 175.124 176.094 -0.177 0.000 1.051 14 V CA -0.810 61.395 62.300 -0.159 0.000 0.893 14 V CB 2.093 33.837 31.823 -0.132 0.000 0.999 14 V HN 0.823 nan 8.190 nan 0.000 0.426 15 K N 3.409 123.729 120.400 -0.133 0.000 2.397 15 K HA 0.792 5.114 4.320 0.004 0.000 0.253 15 K C -1.640 174.895 176.600 -0.107 0.000 0.932 15 K CA -0.481 55.736 56.287 -0.116 0.000 0.795 15 K CB 2.002 34.449 32.500 -0.088 0.000 1.159 15 K HN 0.428 nan 8.250 nan 0.000 0.424 16 V N 5.485 125.326 119.914 -0.122 0.000 2.638 16 V HA 0.544 4.667 4.120 0.004 0.000 0.306 16 V C -0.623 175.390 176.094 -0.135 0.000 1.052 16 V CA -0.855 61.356 62.300 -0.149 0.000 0.885 16 V CB 1.520 33.204 31.823 -0.231 0.000 0.999 16 V HN 0.672 nan 8.190 nan 0.000 0.424 17 L N 2.846 124.011 121.223 -0.098 0.000 2.319 17 L HA 0.683 5.026 4.340 0.004 0.000 0.267 17 L C -0.767 176.079 176.870 -0.039 0.000 1.011 17 L CA -0.621 54.186 54.840 -0.055 0.000 0.818 17 L CB 2.209 44.264 42.059 -0.006 0.000 1.316 17 L HN 0.568 nan 8.230 nan 0.000 0.432 18 D N 0.745 121.156 120.400 0.019 0.000 2.414 18 D HA 0.370 5.012 4.640 0.004 0.000 0.232 18 D C 0.273 176.685 176.300 0.187 0.000 1.070 18 D CA -0.361 53.716 54.000 0.128 0.000 0.839 18 D CB 2.252 43.142 40.800 0.149 0.000 1.079 18 D HN 0.601 nan 8.370 nan 0.000 0.521 19 A N 3.286 126.253 122.820 0.244 0.000 2.169 19 A HA 0.048 4.371 4.320 0.004 0.000 0.212 19 A C 1.830 179.529 177.584 0.192 0.000 1.153 19 A CA 0.412 52.562 52.037 0.188 0.000 0.756 19 A CB 0.181 19.287 19.000 0.176 0.000 0.813 19 A HN 0.475 nan 8.150 nan 0.000 0.471 20 V N -0.483 119.597 119.914 0.276 0.000 2.500 20 V HA -0.061 4.062 4.120 0.004 0.000 0.243 20 V C 2.342 178.542 176.094 0.177 0.000 1.039 20 V CA 1.564 63.999 62.300 0.225 0.000 1.053 20 V CB -0.497 31.501 31.823 0.291 0.000 0.695 20 V HN 0.508 nan 8.190 nan 0.000 0.463 21 R N -0.120 120.497 120.500 0.195 0.000 2.308 21 R HA 0.274 4.616 4.340 0.004 0.000 0.202 21 R C 1.320 177.681 176.300 0.102 0.000 0.898 21 R CA 0.650 56.833 56.100 0.138 0.000 1.046 21 R CB 0.464 30.850 30.300 0.144 0.000 1.026 21 R HN 0.524 nan 8.270 nan 0.000 0.512 22 G N 2.358 111.220 108.800 0.104 0.000 2.324 22 G HA2 -0.272 3.691 3.960 0.004 0.000 0.292 22 G HA3 -0.272 3.691 3.960 0.004 0.000 0.292 22 G C -0.177 174.760 174.900 0.061 0.000 1.079 22 G CA 0.579 45.724 45.100 0.074 0.000 1.026 22 G HN 0.444 nan 8.290 nan 0.000 0.506 23 S N -1.238 114.500 115.700 0.065 0.000 2.625 23 S HA 0.888 5.360 4.470 0.004 0.000 0.271 23 S C -2.947 171.672 174.600 0.032 0.000 1.161 23 S CA -1.102 57.128 58.200 0.049 0.000 0.820 23 S CB 3.137 66.374 63.200 0.060 0.000 1.137 23 S HN 0.284 nan 8.310 nan 0.000 0.470 24 P HA 0.313 nan 4.420 nan 0.000 0.269 24 P C -0.786 176.500 177.300 -0.024 0.000 1.215 24 P CA -0.079 63.012 63.100 -0.015 0.000 0.780 24 P CB 0.269 31.962 31.700 -0.012 0.000 0.898 25 A N 4.168 126.920 122.820 -0.114 0.000 2.316 25 A HA 0.438 4.760 4.320 0.004 0.000 0.311 25 A C 0.368 177.868 177.584 -0.140 0.000 1.339 25 A CA -0.615 51.283 52.037 -0.232 0.000 0.960 25 A CB -0.750 17.836 19.000 -0.691 0.000 1.152 25 A HN 0.445 nan 8.150 nan 0.000 0.547 26 I N 1.643 122.241 120.570 0.048 0.000 2.440 26 I HA 0.187 4.359 4.170 0.004 0.000 0.294 26 I C 0.485 176.643 176.117 0.068 0.000 0.995 26 I CA -0.415 60.906 61.300 0.035 0.000 1.306 26 I CB 0.962 38.989 38.000 0.044 0.000 1.407 26 I HN 0.909 nan 8.210 nan 0.000 0.501 27 N N 1.675 120.384 118.700 0.015 0.000 2.747 27 N HA -0.142 4.600 4.740 0.004 0.000 0.249 27 N C -0.788 174.741 175.510 0.032 0.000 1.107 27 N CA -0.169 52.892 53.050 0.019 0.000 0.707 27 N CB -0.973 37.532 38.487 0.030 0.000 1.054 27 N HN 0.208 nan 8.380 nan 0.000 0.555 28 V N 0.790 120.686 119.914 -0.029 0.000 2.488 28 V HA 0.493 4.615 4.120 0.004 0.000 0.277 28 V C 0.961 177.017 176.094 -0.064 0.000 1.046 28 V CA -0.292 61.966 62.300 -0.071 0.000 0.986 28 V CB 1.211 32.886 31.823 -0.248 0.000 0.989 28 V HN 0.338 nan 8.190 nan 0.000 0.475 29 A N 5.540 128.348 122.820 -0.020 0.000 2.388 29 A HA 0.639 4.961 4.320 0.004 0.000 0.257 29 A C -0.377 177.185 177.584 -0.036 0.000 1.095 29 A CA -0.221 51.798 52.037 -0.028 0.000 0.791 29 A CB 0.536 19.574 19.000 0.062 0.000 1.029 29 A HN 0.719 nan 8.150 nan 0.000 0.489 30 V N 3.690 123.525 119.914 -0.132 0.000 2.623 30 V HA 0.354 4.477 4.120 0.004 0.000 0.304 30 V C -1.076 174.864 176.094 -0.257 0.000 1.054 30 V CA -0.521 61.714 62.300 -0.109 0.000 0.882 30 V CB 1.636 33.385 31.823 -0.124 0.000 1.002 30 V HN 0.998 nan 8.190 nan 0.000 0.424 31 H N 2.172 121.168 119.070 -0.122 0.000 2.489 31 H HA 0.736 5.295 4.556 0.004 0.000 0.343 31 H C -0.571 174.559 175.328 -0.329 0.000 1.086 31 H CA -0.524 55.370 56.048 -0.257 0.000 1.198 31 H CB 2.038 31.663 29.762 -0.227 0.000 1.490 31 H HN 0.443 nan 8.280 nan 0.000 0.504 32 V N 4.550 124.266 119.914 -0.330 0.000 2.459 32 V HA 0.395 4.517 4.120 0.004 0.000 0.295 32 V C -0.655 175.229 176.094 -0.350 0.000 1.029 32 V CA -0.689 61.519 62.300 -0.152 0.000 0.874 32 V CB 0.668 32.558 31.823 0.110 0.000 0.985 32 V HN 0.532 nan 8.190 nan 0.000 0.438 33 F N 2.746 122.772 119.950 0.126 0.000 2.579 33 F HA 0.753 5.282 4.527 0.004 0.000 0.324 33 F C 0.203 176.120 175.800 0.194 0.000 1.058 33 F CA -0.856 57.255 58.000 0.184 0.000 0.944 33 F CB 1.820 40.868 39.000 0.079 0.000 1.245 33 F HN 0.315 nan 8.300 nan 0.000 0.477 34 R N 1.707 122.428 120.500 0.369 0.000 2.621 34 R HA 0.324 4.666 4.340 0.004 0.000 0.292 34 R C -0.958 175.367 176.300 0.042 0.000 0.969 34 R CA -0.882 55.176 56.100 -0.070 0.000 0.887 34 R CB 1.660 31.714 30.300 -0.409 0.000 1.180 34 R HN 0.704 nan 8.270 nan 0.000 0.450 35 K N 2.989 123.269 120.400 -0.201 0.000 2.383 35 K HA 0.192 4.514 4.320 0.004 0.000 0.286 35 K C -0.586 175.837 176.600 -0.295 0.000 1.051 35 K CA 0.050 56.055 56.287 -0.470 0.000 0.974 35 K CB 0.908 32.985 32.500 -0.705 0.000 0.968 35 K HN 0.669 nan 8.250 nan 0.000 0.475 36 A N 3.469 126.151 122.820 -0.230 0.000 2.272 36 A HA 0.433 4.755 4.320 0.004 0.000 0.275 36 A C 1.149 178.638 177.584 -0.158 0.000 1.096 36 A CA 0.362 52.313 52.037 -0.144 0.000 0.822 36 A CB 0.615 19.566 19.000 -0.081 0.000 1.088 36 A HN 0.917 nan 8.150 nan 0.000 0.495 37 A N 0.201 122.956 122.820 -0.109 0.000 1.940 37 A HA -0.159 4.163 4.320 0.004 0.000 0.219 37 A C 1.336 178.859 177.584 -0.102 0.000 1.176 37 A CA 2.169 54.148 52.037 -0.098 0.000 0.631 37 A CB -0.723 18.237 19.000 -0.066 0.000 0.814 37 A HN 0.892 nan 8.150 nan 0.000 0.446 38 D N -1.850 118.492 120.400 -0.096 0.000 2.324 38 D HA 0.090 4.732 4.640 0.004 0.000 0.235 38 D C 0.039 176.262 176.300 -0.128 0.000 1.095 38 D CA 0.623 54.568 54.000 -0.092 0.000 0.871 38 D CB -0.585 40.175 40.800 -0.066 0.000 0.906 38 D HN 0.418 nan 8.370 nan 0.000 0.522 39 D N -1.490 118.800 120.400 -0.183 0.000 2.981 39 D HA -0.139 4.503 4.640 0.004 0.000 0.223 39 D C -0.844 175.261 176.300 -0.324 0.000 1.151 39 D CA 1.174 55.012 54.000 -0.270 0.000 0.827 39 D CB -1.227 39.443 40.800 -0.217 0.000 1.101 39 D HN 0.257 nan 8.370 nan 0.000 0.426 40 T N -0.575 113.827 114.554 -0.255 0.000 2.922 40 T HA 0.404 4.757 4.350 0.004 0.000 0.285 40 T C 0.099 174.645 174.700 -0.257 0.000 1.005 40 T CA -0.333 61.643 62.100 -0.207 0.000 1.061 40 T CB 0.731 69.556 68.868 -0.072 0.000 1.007 40 T HN 0.129 nan 8.240 nan 0.000 0.502 41 W N 2.529 123.789 121.300 -0.068 0.000 2.507 41 W HA 0.259 4.921 4.660 0.003 0.000 0.334 41 W C 0.679 177.247 176.519 0.083 0.000 1.165 41 W CA -0.641 56.675 57.345 -0.048 0.000 1.460 41 W CB 0.046 29.368 29.460 -0.229 0.000 1.404 41 W HN 0.538 nan 8.180 nan 0.000 0.435 42 E N 5.363 125.781 120.200 0.363 0.000 2.313 42 E HA 0.129 4.481 4.350 0.004 0.000 0.276 42 E C -1.931 174.961 176.600 0.486 0.000 1.031 42 E CA -1.881 54.719 56.400 0.333 0.000 0.857 42 E CB 0.640 30.460 29.700 0.200 0.000 1.040 42 E HN -0.010 nan 8.360 nan 0.000 0.408 43 P HA -0.069 nan 4.420 nan 0.000 0.268 43 P C -0.619 176.779 177.300 0.164 0.000 1.204 43 P CA 0.442 63.657 63.100 0.192 0.000 0.768 43 P CB 0.456 32.231 31.700 0.125 0.000 0.842 44 F N 2.661 122.556 119.950 -0.092 0.000 2.531 44 F HA 0.567 5.097 4.527 0.005 0.000 0.273 44 F C 0.041 175.807 175.800 -0.056 0.000 0.960 44 F CA 0.576 58.576 58.000 0.000 0.000 1.207 44 F CB 0.522 39.600 39.000 0.130 0.000 1.012 44 F HN 0.478 nan 8.300 nan 0.000 0.738 45 A N -0.262 122.462 122.820 -0.161 0.000 2.586 45 A HA 0.654 4.977 4.320 0.004 0.000 0.291 45 A C -1.164 176.276 177.584 -0.240 0.000 1.062 45 A CA 0.048 51.934 52.037 -0.252 0.000 0.666 45 A CB 0.556 19.392 19.000 -0.273 0.000 1.281 45 A HN 0.590 nan 8.150 nan 0.000 0.421 46 S N -0.846 114.698 115.700 -0.260 0.000 2.588 46 S HA 0.972 5.445 4.470 0.004 0.000 0.269 46 S C -0.230 174.204 174.600 -0.276 0.000 1.157 46 S CA 0.050 58.038 58.200 -0.352 0.000 0.824 46 S CB 1.181 64.044 63.200 -0.562 0.000 1.126 46 S HN 2.691 nan 8.310 nan 0.000 0.464 47 G N 0.363 108.990 108.800 -0.288 0.000 2.428 47 G HA2 0.587 4.549 3.960 0.004 0.000 0.304 47 G HA3 0.587 4.549 3.960 0.004 0.000 0.304 47 G C -2.310 172.487 174.900 -0.172 0.000 1.303 47 G CA -0.883 44.102 45.100 -0.192 0.000 0.825 47 G HN 0.730 nan 8.290 nan 0.000 0.484 48 K N 0.275 120.605 120.400 -0.116 0.000 2.375 48 K HA 0.602 4.925 4.320 0.004 0.000 0.249 48 K C 0.014 176.567 176.600 -0.079 0.000 0.942 48 K CA -0.649 55.583 56.287 -0.091 0.000 0.806 48 K CB 2.116 34.580 32.500 -0.062 0.000 1.227 48 K HN 0.813 nan 8.250 nan 0.000 0.430 49 T N -0.731 113.773 114.554 -0.084 0.000 2.926 49 T HA 0.069 4.422 4.350 0.004 0.000 0.307 49 T C 0.791 175.464 174.700 -0.044 0.000 1.059 49 T CA -0.621 61.431 62.100 -0.078 0.000 1.122 49 T CB 0.806 69.610 68.868 -0.107 0.000 0.972 49 T HN 0.574 nan 8.240 nan 0.000 0.545 50 S N 1.823 117.507 115.700 -0.026 0.000 2.652 50 S HA 0.210 4.683 4.470 0.004 0.000 0.267 50 S C 1.123 175.720 174.600 -0.005 0.000 1.201 50 S CA -0.855 57.342 58.200 -0.005 0.000 0.996 50 S CB 0.386 63.598 63.200 0.021 0.000 1.054 50 S HN 0.748 nan 8.310 nan 0.000 0.561 51 E N 0.728 120.930 120.200 0.003 0.000 2.338 51 E HA -0.069 4.283 4.350 0.004 0.000 0.197 51 E C 1.765 178.369 176.600 0.005 0.000 1.007 51 E CA 1.189 57.592 56.400 0.005 0.000 0.849 51 E CB -0.381 29.323 29.700 0.006 0.000 0.774 51 E HN 0.762 nan 8.360 nan 0.000 0.506 52 S N -0.898 114.807 115.700 0.008 0.000 2.605 52 S HA 0.267 4.739 4.470 0.004 0.000 0.217 52 S C 1.480 176.075 174.600 -0.008 0.000 0.958 52 S CA 0.361 58.566 58.200 0.008 0.000 0.919 52 S CB 0.360 63.574 63.200 0.023 0.000 0.780 52 S HN 0.256 nan 8.310 nan 0.000 0.507 53 G N 0.546 109.330 108.800 -0.026 0.000 2.148 53 G HA2 -0.248 3.715 3.960 0.004 0.000 0.254 53 G HA3 -0.248 3.715 3.960 0.004 0.000 0.254 53 G C -0.288 174.563 174.900 -0.081 0.000 0.981 53 G CA 0.273 45.334 45.100 -0.064 0.000 0.670 53 G HN 0.618 nan 8.290 nan 0.000 0.528 54 E N -0.949 119.217 120.200 -0.058 0.000 2.202 54 E HA 0.691 5.043 4.350 0.004 0.000 0.272 54 E C -0.726 175.791 176.600 -0.139 0.000 0.951 54 E CA -1.021 55.310 56.400 -0.116 0.000 0.813 54 E CB 2.075 31.756 29.700 -0.032 0.000 1.151 54 E HN 0.211 nan 8.360 nan 0.000 0.398 55 L N 2.959 124.018 121.223 -0.273 0.000 2.372 55 L HA 0.395 4.738 4.340 0.004 0.000 0.274 55 L C -1.556 175.104 176.870 -0.350 0.000 0.988 55 L CA -0.192 54.522 54.840 -0.211 0.000 0.833 55 L CB 0.767 42.728 42.059 -0.163 0.000 1.236 55 L HN 0.580 nan 8.230 nan 0.000 0.410 56 H N 2.580 121.611 119.070 -0.066 0.000 2.693 56 H HA 0.760 5.318 4.556 0.004 0.000 0.348 56 H C 0.792 176.076 175.328 -0.074 0.000 1.222 56 H CA -0.179 55.831 56.048 -0.064 0.000 1.270 56 H CB 1.697 31.428 29.762 -0.051 0.000 1.798 56 H HN 0.763 nan 8.280 nan 0.000 0.592 57 G N 0.090 108.932 108.800 0.070 0.000 2.160 57 G HA2 -0.274 3.688 3.960 0.004 0.000 0.251 57 G HA3 -0.274 3.688 3.960 0.004 0.000 0.251 57 G C 0.725 175.590 174.900 -0.059 0.000 1.008 57 G CA 0.614 45.713 45.100 -0.001 0.000 0.724 57 G HN 0.489 nan 8.290 nan 0.000 0.514 58 L N -1.123 120.049 121.223 -0.085 0.000 2.109 58 L HA 0.251 4.593 4.340 0.004 0.000 0.207 58 L C 1.691 178.463 176.870 -0.163 0.000 1.086 58 L CA 1.887 56.650 54.840 -0.128 0.000 0.760 58 L CB 0.086 42.070 42.059 -0.125 0.000 0.910 58 L HN 0.472 nan 8.230 nan 0.000 0.437 59 T N -2.251 112.227 114.554 -0.127 0.000 2.731 59 T HA 0.404 4.756 4.350 0.004 0.000 0.300 59 T C -0.933 173.752 174.700 -0.025 0.000 1.283 59 T CA -0.237 61.802 62.100 -0.101 0.000 1.005 59 T CB 1.628 70.499 68.868 0.005 0.000 1.420 59 T HN 0.136 nan 8.240 nan 0.000 0.503 60 T N -0.322 114.262 114.554 0.050 0.000 2.942 60 T HA 0.526 4.879 4.350 0.004 0.000 0.289 60 T C 1.047 175.852 174.700 0.175 0.000 1.044 60 T CA -0.308 61.841 62.100 0.082 0.000 1.023 60 T CB 1.635 70.540 68.868 0.060 0.000 1.123 60 T HN 0.677 nan 8.240 nan 0.000 0.512 61 E N 0.965 121.259 120.200 0.157 0.000 2.097 61 E HA -0.202 4.150 4.350 0.004 0.000 0.196 61 E C 1.716 178.430 176.600 0.190 0.000 1.000 61 E CA 1.625 58.141 56.400 0.194 0.000 0.804 61 E CB -0.502 29.277 29.700 0.132 0.000 0.740 61 E HN 0.833 nan 8.360 nan 0.000 0.454 62 E N 0.542 120.828 120.200 0.143 0.000 2.051 62 E HA -0.188 4.165 4.350 0.004 0.000 0.192 62 E C 1.998 178.702 176.600 0.172 0.000 0.991 62 E CA 1.353 57.829 56.400 0.127 0.000 0.799 62 E CB -0.037 29.716 29.700 0.088 0.000 0.748 62 E HN 0.435 nan 8.360 nan 0.000 0.449 63 E N -0.456 119.873 120.200 0.215 0.000 2.299 63 E HA -0.084 4.269 4.350 0.004 0.000 0.193 63 E C 0.226 177.143 176.600 0.528 0.000 0.998 63 E CA -0.084 56.491 56.400 0.292 0.000 0.851 63 E CB 0.132 29.944 29.700 0.188 0.000 0.795 63 E HN 0.075 nan 8.360 nan 0.000 0.492 64 F N 2.889 123.013 119.950 0.289 0.000 2.626 64 F HA 0.099 4.628 4.527 0.004 0.000 0.353 64 F C 0.253 176.133 175.800 0.133 0.000 1.230 64 F CA -1.316 56.819 58.000 0.225 0.000 1.298 64 F CB -0.559 38.516 39.000 0.124 0.000 1.670 64 F HN -0.322 nan 8.300 nan 0.000 0.633 65 V N 0.395 120.393 119.914 0.140 0.000 3.596 65 V HA 0.363 4.485 4.120 0.004 0.000 0.288 65 V C 0.559 176.601 176.094 -0.087 0.000 1.021 65 V CA -1.165 61.146 62.300 0.019 0.000 1.020 65 V CB 0.326 32.194 31.823 0.076 0.000 1.243 65 V HN 0.401 nan 8.190 nan 0.000 0.433 66 E N 0.539 120.698 120.200 -0.069 0.000 2.481 66 E HA 0.446 4.798 4.350 0.004 0.000 0.263 66 E C 0.270 176.828 176.600 -0.070 0.000 0.992 66 E CA 1.029 57.386 56.400 -0.071 0.000 0.938 66 E CB 0.435 30.106 29.700 -0.049 0.000 0.933 66 E HN 1.153 nan 8.360 nan 0.000 0.453 67 G N 1.485 110.233 108.800 -0.086 0.000 2.313 67 G HA2 0.253 4.215 3.960 0.004 0.000 0.296 67 G HA3 0.253 4.215 3.960 0.004 0.000 0.296 67 G C -1.380 173.348 174.900 -0.288 0.000 1.356 67 G CA -1.060 43.880 45.100 -0.266 0.000 0.833 67 G HN 0.387 nan 8.290 nan 0.000 0.552 68 I N 0.844 121.183 120.570 -0.386 0.000 2.321 68 I HA 0.440 4.613 4.170 0.004 0.000 0.291 68 I C -0.831 175.067 176.117 -0.364 0.000 0.998 68 I CA -0.574 60.572 61.300 -0.257 0.000 1.227 68 I CB 1.094 39.012 38.000 -0.136 0.000 1.368 68 I HN 0.388 nan 8.210 nan 0.000 0.466 69 Y N 5.096 125.186 120.300 -0.349 0.000 2.468 69 Y HA 0.470 5.022 4.550 0.004 0.000 0.342 69 Y C 0.035 175.731 175.900 -0.340 0.000 1.021 69 Y CA -0.770 57.098 58.100 -0.387 0.000 1.079 69 Y CB 1.904 39.900 38.460 -0.773 0.000 1.226 69 Y HN 0.388 nan 8.280 nan 0.000 0.460 70 K N 2.328 122.675 120.400 -0.088 0.000 2.450 70 K HA 0.624 4.947 4.320 0.004 0.000 0.257 70 K C -2.035 174.569 176.600 0.007 0.000 0.953 70 K CA -0.543 55.607 56.287 -0.229 0.000 0.844 70 K CB 1.192 33.147 32.500 -0.908 0.000 1.103 70 K HN 0.535 nan 8.250 nan 0.000 0.429 71 V N 4.498 124.465 119.914 0.087 0.000 2.333 71 V HA 0.214 4.337 4.120 0.004 0.000 0.274 71 V C -0.238 175.872 176.094 0.026 0.000 1.028 71 V CA -0.578 61.779 62.300 0.095 0.000 0.851 71 V CB 1.087 33.004 31.823 0.157 0.000 1.000 71 V HN 0.792 nan 8.190 nan 0.000 0.456 72 E N 5.722 125.934 120.200 0.020 0.000 2.133 72 E HA 0.503 4.856 4.350 0.004 0.000 0.274 72 E C -1.172 175.411 176.600 -0.028 0.000 0.930 72 E CA -0.615 55.751 56.400 -0.056 0.000 0.770 72 E CB 1.245 30.899 29.700 -0.077 0.000 1.104 72 E HN 0.646 nan 8.360 nan 0.000 0.403 73 I N 4.042 124.575 120.570 -0.062 0.000 2.339 73 I HA 0.141 4.313 4.170 0.004 0.000 0.290 73 I C -0.386 175.719 176.117 -0.020 0.000 0.994 73 I CA -0.773 60.489 61.300 -0.063 0.000 1.191 73 I CB 1.376 39.299 38.000 -0.129 0.000 1.343 73 I HN 0.393 nan 8.210 nan 0.000 0.458 74 D N 5.311 125.723 120.400 0.020 0.000 2.608 74 D HA 0.010 4.653 4.640 0.004 0.000 0.224 74 D C 1.690 178.027 176.300 0.061 0.000 1.123 74 D CA 0.105 54.150 54.000 0.075 0.000 1.030 74 D CB 0.501 41.364 40.800 0.105 0.000 1.093 74 D HN 0.646 nan 8.370 nan 0.000 0.497 75 T N -1.715 112.872 114.554 0.055 0.000 2.788 75 T HA -0.221 4.131 4.350 0.004 0.000 0.268 75 T C 1.754 176.601 174.700 0.244 0.000 1.044 75 T CA 0.806 62.957 62.100 0.084 0.000 1.139 75 T CB 0.195 69.144 68.868 0.136 0.000 0.867 75 T HN 0.206 nan 8.240 nan 0.000 0.454 76 K N 0.943 121.484 120.400 0.235 0.000 2.026 76 K HA -0.071 4.251 4.320 0.004 0.000 0.208 76 K C 2.631 179.348 176.600 0.194 0.000 1.048 76 K CA 1.488 57.920 56.287 0.241 0.000 0.929 76 K CB -0.381 32.198 32.500 0.132 0.000 0.713 76 K HN 0.345 nan 8.250 nan 0.000 0.439 77 S N 0.105 115.887 115.700 0.137 0.000 2.383 77 S HA -0.199 4.273 4.470 0.004 0.000 0.229 77 S C 1.576 176.231 174.600 0.092 0.000 1.030 77 S CA 1.477 59.737 58.200 0.101 0.000 1.002 77 S CB -0.475 62.778 63.200 0.088 0.000 0.829 77 S HN 0.453 nan 8.310 nan 0.000 0.467 78 Y N 0.646 120.906 120.300 -0.067 0.000 2.089 78 Y HA -0.212 4.340 4.550 0.004 0.000 0.282 78 Y C 1.986 177.787 175.900 -0.165 0.000 1.139 78 Y CA 1.599 59.580 58.100 -0.198 0.000 1.123 78 Y CB -0.480 37.735 38.460 -0.409 0.000 0.980 78 Y HN 0.263 nan 8.280 nan 0.000 0.493 79 W N 0.888 122.211 121.300 0.039 0.000 2.363 79 W HA -0.129 4.533 4.660 0.004 0.000 0.296 79 W C 2.409 178.886 176.519 -0.069 0.000 1.212 79 W CA 1.260 58.573 57.345 -0.054 0.000 1.260 79 W CB -0.168 29.347 29.460 0.091 0.000 1.131 79 W HN -0.064 nan 8.180 nan 0.000 0.530 80 K N 0.068 120.577 120.400 0.181 0.000 2.097 80 K HA -0.094 4.228 4.320 0.004 0.000 0.205 80 K C 2.222 178.841 176.600 0.033 0.000 1.050 80 K CA 1.306 57.653 56.287 0.100 0.000 0.938 80 K CB -0.492 32.061 32.500 0.087 0.000 0.718 80 K HN 0.093 nan 8.250 nan 0.000 0.442 81 A N 0.860 123.671 122.820 -0.015 0.000 2.121 81 A HA -0.069 4.253 4.320 0.004 0.000 0.218 81 A C 1.724 179.261 177.584 -0.079 0.000 1.154 81 A CA 1.068 53.076 52.037 -0.048 0.000 0.679 81 A CB -0.307 18.655 19.000 -0.064 0.000 0.795 81 A HN 0.186 nan 8.150 nan 0.000 0.458 82 L N -1.365 119.793 121.223 -0.108 0.000 2.628 82 L HA 0.252 4.594 4.340 0.004 0.000 0.229 82 L C 1.512 178.388 176.870 0.010 0.000 1.137 82 L CA 0.452 55.242 54.840 -0.084 0.000 0.909 82 L CB 0.017 41.979 42.059 -0.161 0.000 1.137 82 L HN 0.532 nan 8.230 nan 0.000 0.470 83 G N 1.586 110.402 108.800 0.027 0.000 2.143 83 G HA2 -0.294 3.668 3.960 0.004 0.000 0.249 83 G HA3 -0.294 3.668 3.960 0.004 0.000 0.249 83 G C 0.135 175.072 174.900 0.060 0.000 0.981 83 G CA 0.575 45.698 45.100 0.039 0.000 0.665 83 G HN 0.467 nan 8.290 nan 0.000 0.528 84 I N -2.305 118.323 120.570 0.098 0.000 2.957 84 I HA 0.877 5.049 4.170 0.004 0.000 0.310 84 I C 0.068 176.250 176.117 0.109 0.000 1.063 84 I CA -0.958 60.399 61.300 0.094 0.000 1.033 84 I CB 2.349 40.400 38.000 0.085 0.000 1.230 84 I HN 0.135 nan 8.210 nan 0.000 0.447 85 S N 3.530 119.275 115.700 0.076 0.000 2.423 85 S HA 0.591 5.064 4.470 0.004 0.000 0.317 85 S C -2.219 172.405 174.600 0.040 0.000 1.065 85 S CA -0.982 57.258 58.200 0.066 0.000 1.111 85 S CB 0.025 63.257 63.200 0.053 0.000 0.968 85 S HN 0.658 nan 8.310 nan 0.000 0.474 86 P HA 0.381 nan 4.420 nan 0.000 0.284 86 P C 0.377 177.534 177.300 -0.237 0.000 1.292 86 P CA -0.829 62.198 63.100 -0.121 0.000 0.800 86 P CB 0.754 32.452 31.700 -0.004 0.000 1.188 87 F N 0.144 119.672 119.950 -0.704 0.000 2.094 87 F HA 0.032 4.561 4.527 0.004 0.000 0.291 87 F C 1.115 176.607 175.800 -0.515 0.000 1.109 87 F CA 1.041 58.512 58.000 -0.883 0.000 1.221 87 F CB -0.894 37.259 39.000 -1.411 0.000 1.014 87 F HN 0.275 nan 8.300 nan 0.000 0.473 88 H N 0.487 119.493 119.070 -0.106 0.000 2.615 88 H HA 0.124 4.682 4.556 0.004 0.000 0.363 88 H C 1.278 176.513 175.328 -0.155 0.000 1.148 88 H CA 0.041 56.013 56.048 -0.127 0.000 1.401 88 H CB 0.588 30.447 29.762 0.161 0.000 1.461 88 H HN 0.082 nan 8.280 nan 0.000 0.588 89 E N 1.306 121.412 120.200 -0.157 0.000 2.107 89 E HA -0.057 4.295 4.350 0.004 0.000 0.191 89 E C 0.333 176.872 176.600 -0.101 0.000 0.982 89 E CA 1.127 57.404 56.400 -0.207 0.000 0.809 89 E CB 0.147 29.611 29.700 -0.393 0.000 0.756 89 E HN 0.785 nan 8.360 nan 0.000 0.459 90 H N -3.459 115.635 119.070 0.041 0.000 2.904 90 H HA 0.620 5.178 4.556 0.004 0.000 0.290 90 H C -1.436 173.792 175.328 -0.167 0.000 1.437 90 H CA -0.838 55.187 56.048 -0.039 0.000 1.147 90 H CB 0.832 30.568 29.762 -0.043 0.000 1.824 90 H HN -0.053 nan 8.280 nan 0.000 0.505 91 A N 1.249 123.994 122.820 -0.126 0.000 2.287 91 A HA 0.442 4.765 4.320 0.004 0.000 0.317 91 A C -0.417 177.092 177.584 -0.125 0.000 1.220 91 A CA -0.623 51.114 52.037 -0.500 0.000 0.835 91 A CB 1.055 19.440 19.000 -1.026 0.000 1.180 91 A HN 0.605 nan 8.150 nan 0.000 0.500 92 E N 1.029 121.240 120.200 0.020 0.000 2.195 92 E HA 0.574 4.926 4.350 0.004 0.000 0.271 92 E C -1.322 175.320 176.600 0.069 0.000 0.923 92 E CA -0.711 55.700 56.400 0.019 0.000 0.790 92 E CB 2.314 32.019 29.700 0.008 0.000 1.155 92 E HN 0.387 nan 8.360 nan 0.000 0.402 93 V N 3.235 123.197 119.914 0.080 0.000 2.443 93 V HA 0.291 4.414 4.120 0.004 0.000 0.293 93 V C -0.618 175.631 176.094 0.258 0.000 1.021 93 V CA -0.770 61.629 62.300 0.164 0.000 0.848 93 V CB 1.626 33.536 31.823 0.145 0.000 0.998 93 V HN 0.379 nan 8.190 nan 0.000 0.424 94 V N 6.528 126.601 119.914 0.264 0.000 2.448 94 V HA 0.747 4.870 4.120 0.004 0.000 0.295 94 V C -0.614 175.703 176.094 0.371 0.000 1.025 94 V CA -0.547 61.899 62.300 0.243 0.000 0.859 94 V CB 1.368 33.292 31.823 0.167 0.000 0.988 94 V HN 0.825 nan 8.190 nan 0.000 0.431 95 F N 0.903 120.929 119.950 0.127 0.000 2.665 95 F HA 0.698 5.227 4.527 0.003 0.000 0.308 95 F C -0.364 175.499 175.800 0.105 0.000 1.112 95 F CA -0.919 57.141 58.000 0.099 0.000 0.972 95 F CB 1.061 40.099 39.000 0.063 0.000 1.295 95 F HN 0.255 nan 8.300 nan 0.000 0.440 96 T N 2.403 117.057 114.554 0.168 0.000 2.851 96 T HA 0.663 5.016 4.350 0.004 0.000 0.298 96 T C -0.092 174.694 174.700 0.143 0.000 0.977 96 T CA 0.209 62.352 62.100 0.072 0.000 1.126 96 T CB 0.860 69.773 68.868 0.074 0.000 0.916 96 T HN 0.935 nan 8.240 nan 0.000 0.529 97 A N 3.508 126.332 122.820 0.006 0.000 2.365 97 A HA 0.685 5.008 4.320 0.004 0.000 0.318 97 A C 0.533 178.062 177.584 -0.092 0.000 1.091 97 A CA -0.874 51.095 52.037 -0.113 0.000 0.763 97 A CB 0.573 19.213 19.000 -0.600 0.000 1.248 97 A HN 0.823 nan 8.150 nan 0.000 0.442 98 N N 0.668 119.401 118.700 0.054 0.000 2.782 98 N HA -0.168 4.574 4.740 0.004 0.000 0.251 98 N C 0.068 175.585 175.510 0.011 0.000 1.101 98 N CA 1.296 54.353 53.050 0.010 0.000 0.764 98 N CB -0.648 37.741 38.487 -0.164 0.000 1.122 98 N HN 0.827 nan 8.380 nan 0.000 0.561 99 D N 0.123 120.548 120.400 0.042 0.000 2.363 99 D HA 0.099 4.742 4.640 0.004 0.000 0.220 99 D C -0.016 176.300 176.300 0.028 0.000 0.994 99 D CA 0.777 54.792 54.000 0.025 0.000 0.890 99 D CB 0.171 40.989 40.800 0.031 0.000 0.906 99 D HN 0.305 nan 8.370 nan 0.000 0.530 100 S N -0.166 115.557 115.700 0.038 0.000 2.558 100 S HA 0.589 5.061 4.470 0.004 0.000 0.238 100 S C 0.333 174.948 174.600 0.025 0.000 1.183 100 S CA -0.283 57.934 58.200 0.028 0.000 1.185 100 S CB 0.856 64.074 63.200 0.030 0.000 1.003 100 S HN 0.400 nan 8.310 nan 0.000 0.478 101 G N 2.681 111.494 108.800 0.022 0.000 2.795 101 G HA2 -0.110 3.853 3.960 0.004 0.000 0.664 101 G HA3 -0.110 3.853 3.960 0.004 0.000 0.664 101 G C -3.397 171.522 174.900 0.031 0.000 1.381 101 G CA -1.358 43.755 45.100 0.021 0.000 0.853 101 G HN 0.252 nan 8.290 nan 0.000 0.545 102 P HA 0.363 nan 4.420 nan 0.000 0.268 102 P C -0.062 177.269 177.300 0.051 0.000 1.204 102 P CA 0.176 63.311 63.100 0.059 0.000 0.768 102 P CB 0.599 32.339 31.700 0.067 0.000 0.842 103 R N 2.046 122.596 120.500 0.083 0.000 2.867 103 R HA 0.520 4.863 4.340 0.004 0.000 0.268 103 R C -0.157 176.109 176.300 -0.056 0.000 1.014 103 R CA -1.158 54.887 56.100 -0.091 0.000 0.946 103 R CB 1.821 31.901 30.300 -0.367 0.000 1.208 103 R HN 0.445 nan 8.270 nan 0.000 0.477 104 R N 1.112 121.494 120.500 -0.197 0.000 2.346 104 R HA 0.372 4.715 4.340 0.004 0.000 0.311 104 R C -1.165 174.958 176.300 -0.295 0.000 0.983 104 R CA -0.235 55.817 56.100 -0.081 0.000 0.880 104 R CB 0.617 30.892 30.300 -0.042 0.000 1.100 104 R HN 0.491 nan 8.270 nan 0.000 0.453 105 Y N 1.849 122.189 120.300 0.066 0.000 2.341 105 Y HA 0.326 4.878 4.550 0.003 0.000 0.338 105 Y C -0.171 175.688 175.900 -0.068 0.000 0.965 105 Y CA -0.683 57.412 58.100 -0.008 0.000 1.108 105 Y CB 2.616 41.090 38.460 0.023 0.000 1.180 105 Y HN 0.483 nan 8.280 nan 0.000 0.458 106 T N 5.286 119.852 114.554 0.019 0.000 2.770 106 T HA 0.473 4.826 4.350 0.004 0.000 0.283 106 T C -0.425 174.241 174.700 -0.056 0.000 0.988 106 T CA -0.530 61.552 62.100 -0.030 0.000 0.957 106 T CB 0.355 69.198 68.868 -0.042 0.000 0.930 106 T HN 0.260 nan 8.240 nan 0.000 0.443 107 I N 3.429 123.953 120.570 -0.077 0.000 2.312 107 I HA 0.546 4.719 4.170 0.004 0.000 0.290 107 I C 0.476 176.550 176.117 -0.072 0.000 1.008 107 I CA -0.928 60.317 61.300 -0.092 0.000 1.226 107 I CB 0.417 38.360 38.000 -0.095 0.000 1.371 107 I HN 0.642 nan 8.210 nan 0.000 0.468 108 A N 5.619 128.406 122.820 -0.054 0.000 2.324 108 A HA 0.939 5.261 4.320 0.004 0.000 0.330 108 A C -0.362 177.208 177.584 -0.023 0.000 1.165 108 A CA -0.475 51.535 52.037 -0.044 0.000 0.813 108 A CB 1.474 20.454 19.000 -0.032 0.000 1.197 108 A HN 0.821 nan 8.150 nan 0.000 0.484 109 A N 1.167 123.970 122.820 -0.028 0.000 2.449 109 A HA 0.700 5.022 4.320 0.004 0.000 0.302 109 A C -1.475 176.114 177.584 0.009 0.000 1.048 109 A CA -0.417 51.622 52.037 0.003 0.000 0.708 109 A CB 1.359 20.339 19.000 -0.033 0.000 1.274 109 A HN 1.693 nan 8.150 nan 0.000 0.410 110 L N 2.580 123.844 121.223 0.070 0.000 2.349 110 L HA 0.735 5.077 4.340 0.004 0.000 0.278 110 L C -1.449 175.523 176.870 0.171 0.000 0.996 110 L CA -0.271 54.621 54.840 0.087 0.000 0.825 110 L CB 1.159 43.268 42.059 0.082 0.000 1.243 110 L HN 0.622 nan 8.230 nan 0.000 0.412 111 L N 4.308 125.650 121.223 0.198 0.000 2.329 111 L HA 0.723 5.066 4.340 0.004 0.000 0.279 111 L C -0.156 177.067 176.870 0.589 0.000 1.014 111 L CA -0.402 54.670 54.840 0.386 0.000 0.814 111 L CB 1.866 44.097 42.059 0.288 0.000 1.257 111 L HN 0.639 nan 8.230 nan 0.000 0.424 112 S N 1.736 117.769 115.700 0.554 0.000 2.632 112 S HA 0.453 4.926 4.470 0.004 0.000 0.289 112 S C -2.088 172.512 174.600 -0.000 0.000 1.115 112 S CA -0.966 57.421 58.200 0.312 0.000 0.889 112 S CB 2.414 65.716 63.200 0.169 0.000 1.116 112 S HN 0.360 nan 8.310 nan 0.000 0.486 113 P HA -0.052 nan 4.420 nan 0.000 0.218 113 P C 0.040 177.311 177.300 -0.048 0.000 1.148 113 P CA 1.341 64.039 63.100 -0.671 0.000 0.822 113 P CB 0.062 31.430 31.700 -0.552 0.000 0.784 114 Y N -1.603 118.664 120.300 -0.055 0.000 2.636 114 Y HA 0.347 4.899 4.550 0.003 0.000 0.260 114 Y C 0.181 176.184 175.900 0.170 0.000 1.177 114 Y CA -0.070 58.038 58.100 0.013 0.000 1.209 114 Y CB 0.398 38.762 38.460 -0.161 0.000 1.166 114 Y HN -0.210 nan 8.280 nan 0.000 0.531 115 S N -0.367 115.557 115.700 0.373 0.000 2.535 115 S HA 0.595 5.067 4.470 0.004 0.000 0.272 115 S C -1.618 173.143 174.600 0.270 0.000 1.149 115 S CA -0.845 57.504 58.200 0.248 0.000 0.888 115 S CB 1.611 64.885 63.200 0.124 0.000 1.110 115 S HN 0.198 nan 8.310 nan 0.000 0.463 116 Y N -1.160 119.173 120.300 0.056 0.000 2.615 116 Y HA 0.891 5.445 4.550 0.005 0.000 0.341 116 Y C -0.617 175.293 175.900 0.015 0.000 1.089 116 Y CA -1.007 57.119 58.100 0.043 0.000 1.049 116 Y CB 1.245 39.713 38.460 0.013 0.000 1.296 116 Y HN 0.574 nan 8.280 nan 0.000 0.470 117 S N 0.651 116.471 115.700 0.201 0.000 2.536 117 S HA 0.735 5.207 4.470 0.004 0.000 0.287 117 S C -1.398 173.299 174.600 0.162 0.000 1.101 117 S CA -0.291 57.971 58.200 0.104 0.000 0.950 117 S CB 1.798 65.032 63.200 0.056 0.000 1.056 117 S HN 1.028 nan 8.310 nan 0.000 0.481 118 T N 1.956 116.584 114.554 0.124 0.000 2.909 118 T HA 0.703 5.056 4.350 0.004 0.000 0.299 118 T C -1.057 173.669 174.700 0.044 0.000 1.073 118 T CA -0.246 61.908 62.100 0.091 0.000 0.999 118 T CB 1.857 70.797 68.868 0.121 0.000 1.098 118 T HN 0.641 nan 8.240 nan 0.000 0.477 119 T N 1.609 116.171 114.554 0.014 0.000 2.896 119 T HA 0.793 5.145 4.350 0.004 0.000 0.297 119 T C -1.488 173.192 174.700 -0.033 0.000 1.108 119 T CA -0.329 61.769 62.100 -0.004 0.000 1.004 119 T CB 1.352 70.219 68.868 -0.002 0.000 1.159 119 T HN 0.947 nan 8.240 nan 0.000 0.499 120 A N 2.254 125.049 122.820 -0.042 0.000 2.342 120 A HA 0.779 5.102 4.320 0.004 0.000 0.323 120 A C -1.062 176.494 177.584 -0.048 0.000 1.125 120 A CA -0.535 51.461 52.037 -0.068 0.000 0.785 120 A CB 1.355 20.293 19.000 -0.104 0.000 1.221 120 A HN 0.697 nan 8.150 nan 0.000 0.463 121 V N 2.887 122.769 119.914 -0.053 0.000 2.409 121 V HA 0.475 4.597 4.120 0.004 0.000 0.291 121 V C -0.499 175.536 176.094 -0.098 0.000 1.020 121 V CA -0.467 61.797 62.300 -0.059 0.000 0.848 121 V CB 1.381 33.175 31.823 -0.048 0.000 0.990 121 V HN 0.637 nan 8.190 nan 0.000 0.430 122 V N 4.528 124.365 119.914 -0.128 0.000 2.444 122 V HA 0.694 4.816 4.120 0.004 0.000 0.294 122 V C 0.233 176.208 176.094 -0.200 0.000 1.022 122 V CA -0.315 61.830 62.300 -0.259 0.000 0.850 122 V CB 2.021 33.694 31.823 -0.250 0.000 0.992 122 V HN 1.022 nan 8.190 nan 0.000 0.426 123 T N 1.983 116.404 114.554 -0.222 0.000 2.916 123 T HA 0.587 4.939 4.350 0.004 0.000 0.292 123 T C -0.157 174.467 174.700 -0.127 0.000 1.064 123 T CA -0.244 61.776 62.100 -0.134 0.000 1.011 123 T CB 1.880 70.696 68.868 -0.086 0.000 1.152 123 T HN 1.189 nan 8.240 nan 0.000 0.510 124 N N 0.000 118.654 118.700 -0.076 0.000 1.763 124 N HA 0.000 4.743 4.740 0.004 0.000 0.220 124 N CA 0.000 53.020 53.050 -0.049 0.000 0.885 124 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667