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 1tz8_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 0.000 175.030 174.990 0.066 0.000 1.270 10 C CA 0.000 59.058 59.018 0.066 0.000 1.963 10 C CB 0.000 nan 27.740 nan 0.000 2.134 11 P HA 0.175 nan 4.420 nan 0.000 0.221 11 P C 0.028 177.408 177.300 0.134 0.000 1.150 11 P CA 1.145 64.349 63.100 0.172 0.000 0.800 11 P CB 0.219 32.076 31.700 0.263 0.000 0.787 12 L N -0.188 120.978 121.223 -0.094 0.000 2.376 12 L HA 0.595 4.935 4.340 -0.000 0.000 0.275 12 L C -0.937 175.859 176.870 -0.123 0.000 0.987 12 L CA -0.776 53.964 54.840 -0.166 0.000 0.828 12 L CB 1.792 43.532 42.059 -0.531 0.000 1.249 12 L HN -0.200 nan 8.230 nan 0.000 0.409 13 M N 5.432 124.974 119.600 -0.096 0.000 2.393 13 M HA 0.573 5.053 4.480 -0.000 0.000 0.299 13 M C -1.895 174.303 176.300 -0.170 0.000 1.103 13 M CA -0.590 54.596 55.300 -0.190 0.000 0.910 13 M CB 2.186 34.648 32.600 -0.231 0.000 1.659 13 M HN 0.363 nan 8.290 nan 0.000 0.445 14 V N 4.650 124.441 119.914 -0.206 0.000 2.448 14 V HA 0.524 4.644 4.120 -0.000 0.000 0.295 14 V C -0.500 175.490 176.094 -0.174 0.000 1.025 14 V CA -0.759 61.449 62.300 -0.154 0.000 0.859 14 V CB 1.924 33.671 31.823 -0.128 0.000 0.988 14 V HN 0.806 nan 8.190 nan 0.000 0.431 15 K N 3.714 124.033 120.400 -0.134 0.000 2.376 15 K HA 0.794 5.114 4.320 -0.000 0.000 0.257 15 K C -1.772 174.767 176.600 -0.102 0.000 0.939 15 K CA -0.485 55.731 56.287 -0.118 0.000 0.809 15 K CB 2.112 34.556 32.500 -0.093 0.000 1.121 15 K HN 0.487 nan 8.250 nan 0.000 0.425 16 V N 5.851 125.695 119.914 -0.118 0.000 2.531 16 V HA 0.455 4.575 4.120 -0.000 0.000 0.301 16 V C -0.507 175.507 176.094 -0.133 0.000 1.034 16 V CA -0.861 61.354 62.300 -0.142 0.000 0.865 16 V CB 1.444 33.136 31.823 -0.219 0.000 0.995 16 V HN 0.714 nan 8.190 nan 0.000 0.424 17 L N 3.021 124.190 121.223 -0.091 0.000 2.319 17 L HA 0.690 5.030 4.340 -0.000 0.000 0.267 17 L C -0.693 176.157 176.870 -0.033 0.000 1.011 17 L CA -0.634 54.175 54.840 -0.052 0.000 0.818 17 L CB 2.187 44.244 42.059 -0.004 0.000 1.316 17 L HN 0.555 nan 8.230 nan 0.000 0.432 18 D N 0.635 121.048 120.400 0.022 0.000 2.381 18 D HA 0.378 5.018 4.640 -0.000 0.000 0.235 18 D C 0.224 176.638 176.300 0.190 0.000 1.068 18 D CA -0.374 53.704 54.000 0.131 0.000 0.832 18 D CB 2.259 43.148 40.800 0.149 0.000 1.101 18 D HN 0.593 nan 8.370 nan 0.000 0.515 19 A N 3.273 126.244 122.820 0.252 0.000 2.169 19 A HA 0.063 4.383 4.320 -0.000 0.000 0.212 19 A C 1.827 179.524 177.584 0.188 0.000 1.153 19 A CA 0.370 52.520 52.037 0.187 0.000 0.756 19 A CB 0.178 19.277 19.000 0.165 0.000 0.813 19 A HN 0.473 nan 8.150 nan 0.000 0.471 20 V N -0.695 119.382 119.914 0.271 0.000 2.446 20 V HA -0.050 4.070 4.120 -0.000 0.000 0.244 20 V C 2.398 178.594 176.094 0.169 0.000 1.039 20 V CA 1.749 64.179 62.300 0.216 0.000 1.045 20 V CB -0.496 31.503 31.823 0.293 0.000 0.681 20 V HN 0.511 nan 8.190 nan 0.000 0.459 21 R N -0.439 120.173 120.500 0.186 0.000 2.282 21 R HA 0.289 4.629 4.340 -0.000 0.000 0.195 21 R C 1.350 177.710 176.300 0.099 0.000 0.909 21 R CA 0.640 56.818 56.100 0.131 0.000 1.039 21 R CB 0.569 30.951 30.300 0.136 0.000 1.015 21 R HN 0.533 nan 8.270 nan 0.000 0.513 22 G N 1.734 110.596 108.800 0.102 0.000 2.298 22 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.287 22 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.287 22 G C -0.217 174.719 174.900 0.060 0.000 1.075 22 G CA 0.492 45.636 45.100 0.074 0.000 0.960 22 G HN 0.426 nan 8.290 nan 0.000 0.502 23 S N -1.523 114.216 115.700 0.066 0.000 2.685 23 S HA 0.904 5.374 4.470 -0.000 0.000 0.282 23 S C -3.023 171.595 174.600 0.031 0.000 1.159 23 S CA -1.396 56.832 58.200 0.047 0.000 0.833 23 S CB 2.947 66.178 63.200 0.052 0.000 1.151 23 S HN 0.192 nan 8.310 nan 0.000 0.485 24 P HA 0.309 nan 4.420 nan 0.000 0.267 24 P C -0.906 176.377 177.300 -0.028 0.000 1.200 24 P CA -0.025 63.065 63.100 -0.016 0.000 0.772 24 P CB 0.124 31.817 31.700 -0.012 0.000 0.855 25 A N 4.034 126.781 122.820 -0.123 0.000 2.316 25 A HA 0.442 4.762 4.320 -0.000 0.000 0.311 25 A C 0.195 177.685 177.584 -0.157 0.000 1.339 25 A CA -0.564 51.319 52.037 -0.256 0.000 0.960 25 A CB -0.782 17.786 19.000 -0.720 0.000 1.152 25 A HN 0.447 nan 8.150 nan 0.000 0.547 26 I N 2.228 122.817 120.570 0.033 0.000 2.440 26 I HA 0.223 4.393 4.170 -0.000 0.000 0.294 26 I C 0.864 177.011 176.117 0.051 0.000 0.995 26 I CA -0.323 60.991 61.300 0.024 0.000 1.306 26 I CB 0.875 38.897 38.000 0.037 0.000 1.407 26 I HN 0.789 nan 8.210 nan 0.000 0.501 27 N N 2.639 121.339 118.700 -0.001 0.000 2.818 27 N HA -0.138 4.602 4.740 -0.000 0.000 0.250 27 N C -0.795 174.714 175.510 -0.002 0.000 1.108 27 N CA 0.246 53.296 53.050 0.000 0.000 0.745 27 N CB -0.469 38.030 38.487 0.020 0.000 1.104 27 N HN 0.266 nan 8.380 nan 0.000 0.557 28 V N 1.123 121.001 119.914 -0.060 0.000 2.488 28 V HA 0.493 4.613 4.120 -0.000 0.000 0.277 28 V C 1.129 177.161 176.094 -0.103 0.000 1.046 28 V CA -0.342 61.901 62.300 -0.095 0.000 0.986 28 V CB 1.367 33.038 31.823 -0.253 0.000 0.989 28 V HN 0.338 nan 8.190 nan 0.000 0.475 29 A N 5.425 128.199 122.820 -0.077 0.000 2.440 29 A HA 0.573 4.893 4.320 -0.000 0.000 0.251 29 A C -0.312 177.164 177.584 -0.180 0.000 1.089 29 A CA -0.128 51.826 52.037 -0.138 0.000 0.779 29 A CB 0.324 19.289 19.000 -0.058 0.000 1.022 29 A HN 0.731 nan 8.150 nan 0.000 0.492 30 V N 4.116 123.848 119.914 -0.304 0.000 2.577 30 V HA 0.346 4.466 4.120 -0.000 0.000 0.303 30 V C -0.932 174.913 176.094 -0.415 0.000 1.042 30 V CA -0.509 61.644 62.300 -0.246 0.000 0.872 30 V CB 1.527 33.246 31.823 -0.174 0.000 0.998 30 V HN 1.000 nan 8.190 nan 0.000 0.423 31 H N 2.242 121.258 119.070 -0.091 0.000 2.466 31 H HA 0.743 5.299 4.556 0.000 0.000 0.338 31 H C -0.557 174.613 175.328 -0.264 0.000 1.091 31 H CA -0.599 55.323 56.048 -0.210 0.000 1.207 31 H CB 2.013 31.672 29.762 -0.171 0.000 1.466 31 H HN 0.451 nan 8.280 nan 0.000 0.493 32 V N 4.208 123.953 119.914 -0.282 0.000 2.513 32 V HA 0.431 4.551 4.120 -0.000 0.000 0.299 32 V C -0.728 175.182 176.094 -0.308 0.000 1.035 32 V CA -0.720 61.514 62.300 -0.110 0.000 0.889 32 V CB 0.909 32.797 31.823 0.108 0.000 0.988 32 V HN 0.540 nan 8.190 nan 0.000 0.440 33 F N 2.295 122.328 119.950 0.139 0.000 2.593 33 F HA 0.737 5.264 4.527 -0.000 0.000 0.320 33 F C 0.076 176.008 175.800 0.220 0.000 1.060 33 F CA -0.846 57.276 58.000 0.204 0.000 0.940 33 F CB 1.982 41.044 39.000 0.103 0.000 1.268 33 F HN 0.310 nan 8.300 nan 0.000 0.475 34 R N 1.691 122.427 120.500 0.394 0.000 2.561 34 R HA 0.393 4.733 4.340 -0.000 0.000 0.297 34 R C -0.951 175.382 176.300 0.056 0.000 0.969 34 R CA -0.929 55.143 56.100 -0.047 0.000 0.879 34 R CB 1.625 31.658 30.300 -0.445 0.000 1.178 34 R HN 0.727 nan 8.270 nan 0.000 0.445 35 K N 2.457 122.704 120.400 -0.254 0.000 2.447 35 K HA 0.157 4.477 4.320 -0.000 0.000 0.281 35 K C -0.564 175.822 176.600 -0.356 0.000 1.031 35 K CA 0.122 56.032 56.287 -0.629 0.000 1.019 35 K CB 0.833 32.806 32.500 -0.879 0.000 0.918 35 K HN 0.641 nan 8.250 nan 0.000 0.476 36 A N 3.337 125.985 122.820 -0.286 0.000 2.257 36 A HA 0.494 4.814 4.320 -0.000 0.000 0.289 36 A C 1.094 178.567 177.584 -0.184 0.000 1.095 36 A CA 0.197 52.131 52.037 -0.171 0.000 0.836 36 A CB 0.799 19.741 19.000 -0.097 0.000 1.111 36 A HN 0.919 nan 8.150 nan 0.000 0.497 37 A N 0.429 123.174 122.820 -0.125 0.000 1.948 37 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 37 A C 1.363 178.878 177.584 -0.115 0.000 1.177 37 A CA 2.196 54.166 52.037 -0.111 0.000 0.636 37 A CB -0.734 18.221 19.000 -0.075 0.000 0.815 37 A HN 0.913 nan 8.150 nan 0.000 0.449 38 D N -1.231 119.105 120.400 -0.107 0.000 2.338 38 D HA 0.074 4.714 4.640 -0.000 0.000 0.239 38 D C 0.164 176.382 176.300 -0.138 0.000 1.095 38 D CA 0.877 54.817 54.000 -0.099 0.000 0.888 38 D CB -1.093 39.665 40.800 -0.071 0.000 0.899 38 D HN 0.290 nan 8.370 nan 0.000 0.525 39 D N -2.637 117.644 120.400 -0.198 0.000 3.012 39 D HA -0.165 4.475 4.640 -0.000 0.000 0.222 39 D C 0.653 176.744 176.300 -0.347 0.000 1.167 39 D CA 1.340 55.169 54.000 -0.286 0.000 0.854 39 D CB -1.854 38.817 40.800 -0.215 0.000 1.107 39 D HN 0.923 nan 8.370 nan 0.000 0.421 40 T N -1.979 112.412 114.554 -0.273 0.000 2.918 40 T HA 0.509 4.859 4.350 -0.000 0.000 0.283 40 T C 0.024 174.555 174.700 -0.282 0.000 1.001 40 T CA -0.364 61.606 62.100 -0.217 0.000 1.041 40 T CB 0.719 69.541 68.868 -0.076 0.000 1.028 40 T HN 0.370 nan 8.240 nan 0.000 0.511 41 W N 1.333 122.595 121.300 -0.064 0.000 2.357 41 W HA 0.503 5.163 4.660 -0.000 0.000 0.317 41 W C 0.629 177.210 176.519 0.102 0.000 1.101 41 W CA -0.464 56.856 57.345 -0.042 0.000 1.380 41 W CB 0.323 29.646 29.460 -0.229 0.000 1.266 41 W HN 0.904 nan 8.180 nan 0.000 0.419 42 E N 4.946 125.375 120.200 0.382 0.000 2.229 42 E HA 0.287 4.637 4.350 -0.000 0.000 0.283 42 E C -2.610 174.266 176.600 0.459 0.000 1.030 42 E CA -2.512 54.091 56.400 0.339 0.000 0.836 42 E CB 0.221 30.039 29.700 0.197 0.000 1.068 42 E HN 0.179 nan 8.360 nan 0.000 0.401 43 P HA 0.038 nan 4.420 nan 0.000 0.258 43 P C -0.289 177.089 177.300 0.129 0.000 1.172 43 P CA 0.303 63.472 63.100 0.114 0.000 0.762 43 P CB 0.228 31.975 31.700 0.079 0.000 0.764 44 F N 4.029 123.913 119.950 -0.110 0.000 2.557 44 F HA 0.552 5.079 4.527 -0.000 0.000 0.278 44 F C 0.425 176.192 175.800 -0.053 0.000 1.051 44 F CA 0.605 58.605 58.000 -0.001 0.000 1.357 44 F CB 0.451 39.524 39.000 0.122 0.000 1.104 44 F HN 0.371 nan 8.300 nan 0.000 0.654 45 A N -0.504 122.249 122.820 -0.112 0.000 2.566 45 A HA 0.676 4.996 4.320 -0.000 0.000 0.290 45 A C -1.191 176.287 177.584 -0.176 0.000 1.071 45 A CA 0.013 51.931 52.037 -0.198 0.000 0.658 45 A CB 0.539 19.409 19.000 -0.217 0.000 1.285 45 A HN 0.496 nan 8.150 nan 0.000 0.427 46 S N -1.075 114.518 115.700 -0.178 0.000 2.552 46 S HA 0.928 5.398 4.470 -0.000 0.000 0.272 46 S C -0.306 174.170 174.600 -0.207 0.000 1.150 46 S CA -0.029 58.032 58.200 -0.232 0.000 0.849 46 S CB 1.042 64.118 63.200 -0.207 0.000 1.113 46 S HN 2.670 nan 8.310 nan 0.000 0.458 47 G N 0.642 109.292 108.800 -0.250 0.000 2.430 47 G HA2 0.621 4.581 3.960 -0.000 0.000 0.300 47 G HA3 0.621 4.581 3.960 -0.000 0.000 0.300 47 G C -2.384 172.405 174.900 -0.185 0.000 1.330 47 G CA -0.945 44.049 45.100 -0.176 0.000 0.813 47 G HN 0.727 nan 8.290 nan 0.000 0.487 48 K N 0.370 120.694 120.400 -0.126 0.000 2.422 48 K HA 0.589 4.909 4.320 -0.000 0.000 0.251 48 K C -0.068 176.480 176.600 -0.087 0.000 0.933 48 K CA -0.731 55.491 56.287 -0.108 0.000 0.798 48 K CB 2.215 34.668 32.500 -0.077 0.000 1.238 48 K HN 0.811 nan 8.250 nan 0.000 0.428 49 T N -0.786 113.712 114.554 -0.093 0.000 2.932 49 T HA 0.073 4.423 4.350 -0.000 0.000 0.312 49 T C 0.822 175.494 174.700 -0.047 0.000 1.071 49 T CA -0.646 61.404 62.100 -0.083 0.000 1.128 49 T CB 0.791 69.592 68.868 -0.111 0.000 0.984 49 T HN 0.586 nan 8.240 nan 0.000 0.549 50 S N 1.210 116.895 115.700 -0.025 0.000 2.632 50 S HA 0.208 4.678 4.470 -0.000 0.000 0.267 50 S C 1.327 175.923 174.600 -0.006 0.000 1.193 50 S CA -0.454 57.743 58.200 -0.005 0.000 1.003 50 S CB 0.388 63.600 63.200 0.022 0.000 1.073 50 S HN 0.704 nan 8.310 nan 0.000 0.553 51 E N 0.321 120.522 120.200 0.000 0.000 2.333 51 E HA -0.051 4.299 4.350 -0.000 0.000 0.198 51 E C 2.004 178.606 176.600 0.004 0.000 1.007 51 E CA 1.022 57.423 56.400 0.003 0.000 0.845 51 E CB -0.691 29.011 29.700 0.003 0.000 0.766 51 E HN 0.799 nan 8.360 nan 0.000 0.507 52 S N -1.390 114.315 115.700 0.008 0.000 2.556 52 S HA 0.362 4.832 4.470 -0.000 0.000 0.216 52 S C 1.726 176.324 174.600 -0.003 0.000 0.970 52 S CA 0.360 58.567 58.200 0.011 0.000 0.912 52 S CB 0.542 63.760 63.200 0.029 0.000 0.790 52 S HN 0.633 nan 8.310 nan 0.000 0.504 53 G N 0.687 109.474 108.800 -0.023 0.000 2.148 53 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 53 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 53 G C -0.316 174.538 174.900 -0.076 0.000 0.981 53 G CA 0.207 45.270 45.100 -0.061 0.000 0.670 53 G HN 0.615 nan 8.290 nan 0.000 0.528 54 E N -0.950 119.222 120.200 -0.047 0.000 2.207 54 E HA 0.691 5.041 4.350 -0.000 0.000 0.270 54 E C -0.914 175.622 176.600 -0.106 0.000 0.927 54 E CA -1.088 55.249 56.400 -0.104 0.000 0.799 54 E CB 2.263 31.942 29.700 -0.035 0.000 1.172 54 E HN 0.205 nan 8.360 nan 0.000 0.404 55 L N 3.214 124.295 121.223 -0.237 0.000 2.415 55 L HA 0.303 4.643 4.340 -0.000 0.000 0.268 55 L C -1.300 175.413 176.870 -0.262 0.000 0.984 55 L CA -0.253 54.491 54.840 -0.160 0.000 0.853 55 L CB 0.653 42.626 42.059 -0.144 0.000 1.215 55 L HN 0.573 nan 8.230 nan 0.000 0.419 56 H N 3.095 122.125 119.070 -0.066 0.000 2.615 56 H HA 0.591 5.147 4.556 -0.000 0.000 0.346 56 H C 0.640 175.925 175.328 -0.072 0.000 1.200 56 H CA -0.351 55.659 56.048 -0.063 0.000 1.264 56 H CB 1.910 31.642 29.762 -0.048 0.000 1.699 56 H HN 0.779 nan 8.280 nan 0.000 0.567 57 G N 0.849 109.684 108.800 0.058 0.000 2.147 57 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 57 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 57 G C 0.910 175.773 174.900 -0.061 0.000 1.005 57 G CA 0.446 45.542 45.100 -0.006 0.000 0.713 57 G HN 0.531 nan 8.290 nan 0.000 0.515 58 L N -0.993 120.175 121.223 -0.092 0.000 2.156 58 L HA 0.212 4.552 4.340 -0.000 0.000 0.208 58 L C 1.640 178.416 176.870 -0.158 0.000 1.095 58 L CA 1.869 56.630 54.840 -0.130 0.000 0.770 58 L CB 0.039 42.015 42.059 -0.139 0.000 0.914 58 L HN 0.510 nan 8.230 nan 0.000 0.439 59 T N -2.134 112.337 114.554 -0.139 0.000 2.711 59 T HA 0.377 4.727 4.350 -0.000 0.000 0.302 59 T C -0.803 173.875 174.700 -0.037 0.000 1.373 59 T CA -0.224 61.812 62.100 -0.106 0.000 1.000 59 T CB 1.661 70.498 68.868 -0.052 0.000 1.483 59 T HN 0.126 nan 8.240 nan 0.000 0.499 60 T N -1.171 113.405 114.554 0.038 0.000 2.940 60 T HA 0.532 4.882 4.350 -0.000 0.000 0.288 60 T C 1.087 175.880 174.700 0.155 0.000 1.045 60 T CA -0.051 62.091 62.100 0.071 0.000 1.018 60 T CB 1.479 70.379 68.868 0.054 0.000 1.151 60 T HN 0.451 nan 8.240 nan 0.000 0.529 61 E N 0.381 120.668 120.200 0.145 0.000 2.085 61 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 61 E C 2.019 178.732 176.600 0.188 0.000 0.994 61 E CA 2.039 58.550 56.400 0.186 0.000 0.801 61 E CB -0.501 29.276 29.700 0.128 0.000 0.743 61 E HN 0.840 nan 8.360 nan 0.000 0.453 62 E N -0.238 120.047 120.200 0.142 0.000 2.152 62 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 62 E C 2.095 178.795 176.600 0.166 0.000 0.983 62 E CA 1.094 57.570 56.400 0.126 0.000 0.818 62 E CB -0.324 29.428 29.700 0.087 0.000 0.758 62 E HN 0.514 nan 8.360 nan 0.000 0.467 63 E N 0.105 120.425 120.200 0.200 0.000 2.216 63 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 63 E C 0.138 177.022 176.600 0.473 0.000 0.988 63 E CA 0.065 56.626 56.400 0.268 0.000 0.834 63 E CB -0.004 29.807 29.700 0.185 0.000 0.772 63 E HN 0.043 nan 8.360 nan 0.000 0.479 64 F N 2.751 122.836 119.950 0.226 0.000 2.661 64 F HA 0.093 4.620 4.527 -0.000 0.000 0.356 64 F C 0.241 176.125 175.800 0.140 0.000 1.244 64 F CA -1.437 56.671 58.000 0.180 0.000 1.290 64 F CB -0.588 38.460 39.000 0.080 0.000 1.677 64 F HN -0.310 nan 8.300 nan 0.000 0.649 65 V N 1.179 121.212 119.914 0.198 0.000 3.214 65 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 65 V C 0.583 176.664 176.094 -0.022 0.000 1.078 65 V CA -1.113 61.227 62.300 0.067 0.000 1.077 65 V CB 0.742 32.626 31.823 0.102 0.000 1.121 65 V HN 0.539 nan 8.190 nan 0.000 0.468 66 E N 0.583 120.761 120.200 -0.036 0.000 2.534 66 E HA 0.408 4.758 4.350 -0.000 0.000 0.264 66 E C 0.204 176.765 176.600 -0.064 0.000 0.981 66 E CA 1.034 57.404 56.400 -0.049 0.000 0.948 66 E CB 0.009 29.688 29.700 -0.034 0.000 0.934 66 E HN 1.335 nan 8.360 nan 0.000 0.459 67 G N 2.635 111.383 108.800 -0.088 0.000 2.324 67 G HA2 0.219 4.179 3.960 -0.000 0.000 0.293 67 G HA3 0.219 4.179 3.960 -0.000 0.000 0.293 67 G C -1.393 173.325 174.900 -0.303 0.000 1.297 67 G CA -0.890 44.048 45.100 -0.269 0.000 0.853 67 G HN 0.509 nan 8.290 nan 0.000 0.535 68 I N 0.760 121.081 120.570 -0.415 0.000 2.339 68 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 68 I C -0.886 175.012 176.117 -0.366 0.000 0.994 68 I CA -0.654 60.481 61.300 -0.275 0.000 1.191 68 I CB 1.279 39.194 38.000 -0.141 0.000 1.343 68 I HN 0.397 nan 8.210 nan 0.000 0.458 69 Y N 4.914 125.024 120.300 -0.317 0.000 2.468 69 Y HA 0.500 5.050 4.550 0.000 0.000 0.342 69 Y C 0.015 175.683 175.900 -0.386 0.000 1.021 69 Y CA -0.810 57.081 58.100 -0.348 0.000 1.079 69 Y CB 1.841 39.896 38.460 -0.675 0.000 1.226 69 Y HN 0.385 nan 8.280 nan 0.000 0.460 70 K N 2.083 122.397 120.400 -0.143 0.000 2.413 70 K HA 0.653 4.973 4.320 -0.000 0.000 0.257 70 K C -1.990 174.618 176.600 0.013 0.000 0.946 70 K CA -0.580 55.537 56.287 -0.283 0.000 0.823 70 K CB 1.264 33.195 32.500 -0.949 0.000 1.109 70 K HN 0.540 nan 8.250 nan 0.000 0.427 71 V N 4.246 124.218 119.914 0.097 0.000 2.328 71 V HA 0.227 4.347 4.120 -0.000 0.000 0.278 71 V C -0.300 175.825 176.094 0.052 0.000 1.021 71 V CA -0.625 61.746 62.300 0.120 0.000 0.838 71 V CB 1.070 33.002 31.823 0.183 0.000 0.999 71 V HN 0.803 nan 8.190 nan 0.000 0.447 72 E N 5.350 125.589 120.200 0.064 0.000 2.113 72 E HA 0.526 4.876 4.350 -0.000 0.000 0.273 72 E C -1.079 175.529 176.600 0.012 0.000 0.924 72 E CA -0.575 55.826 56.400 0.002 0.000 0.764 72 E CB 1.141 30.852 29.700 0.018 0.000 1.104 72 E HN 0.655 nan 8.360 nan 0.000 0.406 73 I N 3.745 124.294 120.570 -0.034 0.000 2.321 73 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 73 I C -0.021 176.093 176.117 -0.006 0.000 0.998 73 I CA -0.687 60.582 61.300 -0.052 0.000 1.227 73 I CB 1.322 39.251 38.000 -0.120 0.000 1.368 73 I HN 0.492 nan 8.210 nan 0.000 0.466 74 D N 4.989 125.402 120.400 0.022 0.000 2.608 74 D HA 0.002 4.642 4.640 -0.000 0.000 0.224 74 D C 1.509 177.838 176.300 0.047 0.000 1.123 74 D CA -0.062 53.984 54.000 0.076 0.000 1.030 74 D CB 0.498 41.361 40.800 0.106 0.000 1.093 74 D HN 0.679 nan 8.370 nan 0.000 0.497 75 T N -0.481 114.103 114.554 0.049 0.000 2.867 75 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 75 T C 1.793 176.621 174.700 0.214 0.000 1.057 75 T CA 0.805 62.949 62.100 0.073 0.000 1.136 75 T CB 0.026 68.971 68.868 0.128 0.000 0.874 75 T HN 0.252 nan 8.240 nan 0.000 0.466 76 K N 0.980 121.507 120.400 0.212 0.000 2.026 76 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 76 K C 2.609 179.314 176.600 0.175 0.000 1.048 76 K CA 1.474 57.893 56.287 0.219 0.000 0.929 76 K CB -0.338 32.244 32.500 0.136 0.000 0.713 76 K HN 0.331 nan 8.250 nan 0.000 0.439 77 S N 0.083 115.858 115.700 0.124 0.000 2.382 77 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 77 S C 1.568 176.206 174.600 0.064 0.000 1.027 77 S CA 1.238 59.491 58.200 0.087 0.000 0.991 77 S CB -0.459 62.787 63.200 0.076 0.000 0.823 77 S HN 0.411 nan 8.310 nan 0.000 0.469 78 Y N 0.855 121.096 120.300 -0.098 0.000 2.097 78 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 78 Y C 1.892 177.666 175.900 -0.211 0.000 1.152 78 Y CA 1.501 59.456 58.100 -0.242 0.000 1.136 78 Y CB -0.588 37.597 38.460 -0.459 0.000 0.975 78 Y HN 0.297 nan 8.280 nan 0.000 0.498 79 W N 0.598 121.933 121.300 0.058 0.000 2.381 79 W HA -0.096 4.564 4.660 -0.000 0.000 0.301 79 W C 2.437 178.923 176.519 -0.056 0.000 1.205 79 W CA 1.163 58.494 57.345 -0.024 0.000 1.285 79 W CB -0.235 29.280 29.460 0.091 0.000 1.133 79 W HN -0.123 nan 8.180 nan 0.000 0.521 80 K N 0.213 120.727 120.400 0.190 0.000 2.103 80 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 80 K C 2.184 178.806 176.600 0.036 0.000 1.048 80 K CA 1.392 57.741 56.287 0.103 0.000 0.930 80 K CB -0.498 32.051 32.500 0.081 0.000 0.716 80 K HN 0.125 nan 8.250 nan 0.000 0.444 81 A N 0.980 123.787 122.820 -0.022 0.000 2.015 81 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 81 A C 1.821 179.361 177.584 -0.073 0.000 1.163 81 A CA 1.093 53.094 52.037 -0.061 0.000 0.646 81 A CB -0.349 18.589 19.000 -0.104 0.000 0.806 81 A HN 0.184 nan 8.150 nan 0.000 0.448 82 L N -1.283 119.890 121.223 -0.083 0.000 2.592 82 L HA 0.245 4.585 4.340 -0.000 0.000 0.227 82 L C 1.500 178.392 176.870 0.037 0.000 1.127 82 L CA 0.471 55.288 54.840 -0.039 0.000 0.884 82 L CB -0.107 41.926 42.059 -0.045 0.000 1.065 82 L HN 0.530 nan 8.230 nan 0.000 0.457 83 G N 0.947 109.774 108.800 0.046 0.000 2.137 83 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.237 83 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.237 83 G C 0.028 174.973 174.900 0.074 0.000 1.002 83 G CA -0.210 44.921 45.100 0.052 0.000 0.702 83 G HN 0.287 nan 8.290 nan 0.000 0.515 84 I N 0.934 121.574 120.570 0.118 0.000 2.441 84 I HA 0.483 4.653 4.170 -0.000 0.000 0.295 84 I C 0.474 176.659 176.117 0.113 0.000 0.994 84 I CA -0.738 60.633 61.300 0.118 0.000 1.144 84 I CB 2.057 40.155 38.000 0.162 0.000 1.314 84 I HN 0.117 nan 8.210 nan 0.000 0.445 85 S N 8.176 123.917 115.700 0.069 0.000 2.404 85 S HA 0.453 4.923 4.470 -0.000 0.000 0.309 85 S C -2.068 172.521 174.600 -0.018 0.000 1.076 85 S CA -1.263 56.964 58.200 0.045 0.000 1.095 85 S CB 0.218 63.439 63.200 0.036 0.000 0.972 85 S HN 0.368 nan 8.310 nan 0.000 0.484 86 P HA 0.273 nan 4.420 nan 0.000 0.281 86 P C 0.435 177.542 177.300 -0.322 0.000 1.281 86 P CA -0.709 62.269 63.100 -0.205 0.000 0.811 86 P CB 0.550 32.255 31.700 0.008 0.000 1.154 87 F N 0.054 119.569 119.950 -0.724 0.000 2.187 87 F HA 0.029 4.556 4.527 0.000 0.000 0.295 87 F C 0.931 176.460 175.800 -0.452 0.000 1.091 87 F CA 0.941 58.477 58.000 -0.773 0.000 1.308 87 F CB -0.470 37.874 39.000 -1.094 0.000 1.030 87 F HN 0.274 nan 8.300 nan 0.000 0.487 88 H N 0.465 119.512 119.070 -0.038 0.000 2.487 88 H HA 0.168 4.724 4.556 0.000 0.000 0.333 88 H C 1.189 176.443 175.328 -0.123 0.000 1.114 88 H CA -0.259 55.758 56.048 -0.050 0.000 1.310 88 H CB 0.844 30.714 29.762 0.180 0.000 1.462 88 H HN 0.042 nan 8.280 nan 0.000 0.516 89 E N 1.863 121.984 120.200 -0.132 0.000 2.150 89 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 89 E C 0.359 176.922 176.600 -0.062 0.000 0.985 89 E CA 1.188 57.493 56.400 -0.158 0.000 0.814 89 E CB 0.110 29.642 29.700 -0.281 0.000 0.752 89 E HN 0.799 nan 8.360 nan 0.000 0.466 90 H N -3.598 115.512 119.070 0.067 0.000 2.868 90 H HA 0.576 5.132 4.556 -0.000 0.000 0.278 90 H C -1.551 173.701 175.328 -0.128 0.000 1.454 90 H CA -0.727 55.316 56.048 -0.008 0.000 1.145 90 H CB 0.697 30.451 29.762 -0.013 0.000 1.808 90 H HN -0.066 nan 8.280 nan 0.000 0.500 91 A N 1.123 123.931 122.820 -0.020 0.000 2.343 91 A HA 0.508 4.828 4.320 -0.000 0.000 0.308 91 A C -0.738 176.791 177.584 -0.093 0.000 1.092 91 A CA -0.634 51.170 52.037 -0.388 0.000 0.751 91 A CB 1.600 19.976 19.000 -1.040 0.000 1.203 91 A HN 0.590 nan 8.150 nan 0.000 0.452 92 E N 0.852 121.073 120.200 0.035 0.000 2.212 92 E HA 0.603 4.953 4.350 -0.000 0.000 0.268 92 E C -1.351 175.300 176.600 0.085 0.000 0.902 92 E CA -0.808 55.609 56.400 0.029 0.000 0.779 92 E CB 2.533 32.238 29.700 0.009 0.000 1.172 92 E HN 0.383 nan 8.360 nan 0.000 0.409 93 V N 2.848 122.822 119.914 0.100 0.000 2.483 93 V HA 0.331 4.451 4.120 -0.000 0.000 0.297 93 V C -0.679 175.584 176.094 0.282 0.000 1.027 93 V CA -0.794 61.622 62.300 0.193 0.000 0.855 93 V CB 1.714 33.644 31.823 0.179 0.000 0.995 93 V HN 0.387 nan 8.190 nan 0.000 0.424 94 V N 6.452 126.538 119.914 0.286 0.000 2.487 94 V HA 0.748 4.868 4.120 -0.000 0.000 0.298 94 V C -0.687 175.626 176.094 0.366 0.000 1.028 94 V CA -0.520 61.912 62.300 0.221 0.000 0.860 94 V CB 1.350 33.251 31.823 0.130 0.000 0.991 94 V HN 0.828 nan 8.190 nan 0.000 0.427 95 F N 0.840 120.872 119.950 0.136 0.000 2.654 95 F HA 0.703 5.230 4.527 0.000 0.000 0.308 95 F C -0.300 175.576 175.800 0.126 0.000 1.108 95 F CA -0.999 57.070 58.000 0.116 0.000 0.957 95 F CB 1.023 40.077 39.000 0.091 0.000 1.309 95 F HN 0.240 nan 8.300 nan 0.000 0.446 96 T N 2.122 116.789 114.554 0.189 0.000 2.884 96 T HA 0.662 5.012 4.350 -0.000 0.000 0.298 96 T C -0.106 174.705 174.700 0.185 0.000 0.998 96 T CA 0.302 62.461 62.100 0.099 0.000 1.124 96 T CB 0.861 69.783 68.868 0.091 0.000 0.931 96 T HN 0.949 nan 8.240 nan 0.000 0.531 97 A N 3.254 126.104 122.820 0.049 0.000 2.401 97 A HA 0.683 5.003 4.320 -0.000 0.000 0.310 97 A C 0.396 177.922 177.584 -0.097 0.000 1.075 97 A CA -0.942 51.031 52.037 -0.106 0.000 0.746 97 A CB 0.701 19.312 19.000 -0.648 0.000 1.277 97 A HN 0.833 nan 8.150 nan 0.000 0.425 98 N N 0.763 119.489 118.700 0.043 0.000 2.725 98 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 98 N C 0.003 175.519 175.510 0.010 0.000 1.103 98 N CA 1.306 54.358 53.050 0.004 0.000 0.707 98 N CB -0.684 37.691 38.487 -0.185 0.000 1.043 98 N HN 0.920 nan 8.380 nan 0.000 0.553 99 D N -1.520 118.906 120.400 0.043 0.000 2.349 99 D HA 0.083 4.723 4.640 -0.000 0.000 0.214 99 D C 0.098 176.417 176.300 0.032 0.000 1.063 99 D CA 0.116 54.132 54.000 0.027 0.000 0.847 99 D CB 0.131 40.947 40.800 0.026 0.000 0.933 99 D HN 0.066 nan 8.370 nan 0.000 0.513 100 S N -0.094 115.632 115.700 0.043 0.000 2.901 100 S HA 0.582 5.052 4.470 -0.000 0.000 0.248 100 S C 0.249 174.865 174.600 0.028 0.000 1.021 100 S CA -0.172 58.047 58.200 0.032 0.000 1.090 100 S CB 0.959 64.180 63.200 0.034 0.000 1.039 100 S HN 0.727 nan 8.310 nan 0.000 0.514 101 G N 2.942 111.759 108.800 0.028 0.000 2.612 101 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.686 101 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.686 101 G C -3.435 171.487 174.900 0.038 0.000 1.274 101 G CA -1.255 43.861 45.100 0.027 0.000 0.849 101 G HN 0.130 nan 8.290 nan 0.000 0.595 102 P HA 0.483 nan 4.420 nan 0.000 0.271 102 P C -0.445 176.881 177.300 0.044 0.000 1.216 102 P CA 0.013 63.151 63.100 0.064 0.000 0.776 102 P CB 0.934 32.674 31.700 0.066 0.000 0.881 103 R N 1.054 121.596 120.500 0.070 0.000 2.836 103 R HA 0.480 4.820 4.340 -0.000 0.000 0.269 103 R C -0.322 175.951 176.300 -0.046 0.000 1.010 103 R CA -0.986 55.053 56.100 -0.101 0.000 0.930 103 R CB 1.739 31.793 30.300 -0.410 0.000 1.218 103 R HN 0.258 nan 8.270 nan 0.000 0.473 104 R N 1.010 121.420 120.500 -0.151 0.000 2.294 104 R HA 0.474 4.814 4.340 -0.000 0.000 0.319 104 R C -0.900 175.290 176.300 -0.183 0.000 0.984 104 R CA -0.590 55.491 56.100 -0.032 0.000 0.861 104 R CB 0.438 30.728 30.300 -0.016 0.000 1.104 104 R HN 0.460 nan 8.270 nan 0.000 0.451 105 Y N -0.024 120.319 120.300 0.073 0.000 2.335 105 Y HA 0.437 4.987 4.550 0.000 0.000 0.338 105 Y C 0.754 176.622 175.900 -0.052 0.000 0.977 105 Y CA -0.573 57.533 58.100 0.011 0.000 1.114 105 Y CB 2.435 40.938 38.460 0.071 0.000 1.182 105 Y HN 0.533 nan 8.280 nan 0.000 0.463 106 T N 5.360 119.935 114.554 0.034 0.000 2.770 106 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 106 T C -0.480 174.188 174.700 -0.053 0.000 0.988 106 T CA -0.526 61.559 62.100 -0.025 0.000 0.957 106 T CB 0.314 69.158 68.868 -0.040 0.000 0.930 106 T HN 0.252 nan 8.240 nan 0.000 0.443 107 I N 3.571 124.095 120.570 -0.077 0.000 2.307 107 I HA 0.523 4.693 4.170 -0.000 0.000 0.289 107 I C 0.484 176.558 176.117 -0.072 0.000 1.021 107 I CA -0.946 60.296 61.300 -0.096 0.000 1.224 107 I CB 0.321 38.258 38.000 -0.105 0.000 1.376 107 I HN 0.633 nan 8.210 nan 0.000 0.470 108 A N 5.705 128.493 122.820 -0.053 0.000 2.317 108 A HA 0.921 5.241 4.320 -0.000 0.000 0.327 108 A C -0.321 177.253 177.584 -0.017 0.000 1.178 108 A CA -0.500 51.513 52.037 -0.041 0.000 0.817 108 A CB 1.360 20.342 19.000 -0.030 0.000 1.189 108 A HN 0.801 nan 8.150 nan 0.000 0.489 109 A N 1.664 124.472 122.820 -0.020 0.000 2.398 109 A HA 0.645 4.965 4.320 -0.000 0.000 0.301 109 A C -1.319 176.276 177.584 0.018 0.000 1.041 109 A CA -0.402 51.642 52.037 0.012 0.000 0.711 109 A CB 1.112 20.098 19.000 -0.023 0.000 1.240 109 A HN 1.513 nan 8.150 nan 0.000 0.420 110 L N 3.363 124.630 121.223 0.074 0.000 2.305 110 L HA 0.709 5.049 4.340 -0.000 0.000 0.284 110 L C -1.179 175.790 176.870 0.165 0.000 1.013 110 L CA -0.260 54.632 54.840 0.088 0.000 0.819 110 L CB 0.916 43.023 42.059 0.081 0.000 1.227 110 L HN 0.619 nan 8.230 nan 0.000 0.417 111 L N 4.358 125.697 121.223 0.193 0.000 2.317 111 L HA 0.702 5.042 4.340 -0.000 0.000 0.281 111 L C -0.068 177.133 176.870 0.551 0.000 1.024 111 L CA -0.400 54.666 54.840 0.376 0.000 0.810 111 L CB 1.774 44.022 42.059 0.315 0.000 1.240 111 L HN 0.619 nan 8.230 nan 0.000 0.427 112 S N 1.584 117.582 115.700 0.497 0.000 2.595 112 S HA 0.429 4.899 4.470 -0.000 0.000 0.281 112 S C -2.070 172.461 174.600 -0.116 0.000 1.117 112 S CA -0.942 57.393 58.200 0.224 0.000 0.873 112 S CB 2.438 65.714 63.200 0.126 0.000 1.108 112 S HN 0.349 nan 8.310 nan 0.000 0.477 113 P HA -0.093 nan 4.420 nan 0.000 0.216 113 P C 0.089 177.274 177.300 -0.192 0.000 1.150 113 P CA 1.488 64.099 63.100 -0.815 0.000 0.843 113 P CB 0.051 31.413 31.700 -0.563 0.000 0.787 114 Y N -1.483 118.760 120.300 -0.095 0.000 2.636 114 Y HA 0.332 4.882 4.550 -0.000 0.000 0.260 114 Y C 0.689 176.657 175.900 0.114 0.000 1.177 114 Y CA -0.214 57.874 58.100 -0.019 0.000 1.209 114 Y CB 0.238 38.604 38.460 -0.157 0.000 1.166 114 Y HN -0.108 nan 8.280 nan 0.000 0.531 115 S N -0.225 115.681 115.700 0.343 0.000 2.535 115 S HA 0.669 5.139 4.470 -0.000 0.000 0.272 115 S C -1.400 173.367 174.600 0.279 0.000 1.149 115 S CA -0.656 57.702 58.200 0.262 0.000 0.888 115 S CB 1.043 64.312 63.200 0.115 0.000 1.110 115 S HN 0.214 nan 8.310 nan 0.000 0.463 116 Y N -0.552 119.767 120.300 0.032 0.000 2.588 116 Y HA 0.885 5.435 4.550 -0.000 0.000 0.343 116 Y C -0.989 174.913 175.900 0.002 0.000 1.065 116 Y CA -1.002 57.107 58.100 0.015 0.000 1.038 116 Y CB 1.370 39.810 38.460 -0.033 0.000 1.297 116 Y HN 0.659 nan 8.280 nan 0.000 0.467 117 S N 1.266 117.055 115.700 0.149 0.000 2.557 117 S HA 0.671 5.141 4.470 -0.000 0.000 0.291 117 S C -1.079 173.598 174.600 0.128 0.000 1.116 117 S CA -0.771 57.466 58.200 0.061 0.000 0.992 117 S CB 1.837 65.058 63.200 0.035 0.000 1.028 117 S HN 0.859 nan 8.310 nan 0.000 0.484 118 T N 1.286 115.902 114.554 0.103 0.000 2.900 118 T HA 0.752 5.102 4.350 -0.000 0.000 0.295 118 T C -0.912 173.812 174.700 0.040 0.000 1.044 118 T CA -0.259 61.894 62.100 0.089 0.000 0.995 118 T CB 1.872 70.820 68.868 0.133 0.000 1.072 118 T HN 0.576 nan 8.240 nan 0.000 0.473 119 T N 1.511 116.074 114.554 0.014 0.000 2.883 119 T HA 0.792 5.142 4.350 -0.000 0.000 0.296 119 T C -1.448 173.233 174.700 -0.033 0.000 1.117 119 T CA -0.336 61.761 62.100 -0.005 0.000 1.006 119 T CB 1.350 70.216 68.868 -0.004 0.000 1.191 119 T HN 0.940 nan 8.240 nan 0.000 0.508 120 A N 2.004 124.799 122.820 -0.042 0.000 2.350 120 A HA 0.784 5.104 4.320 -0.000 0.000 0.324 120 A C -1.048 176.508 177.584 -0.047 0.000 1.118 120 A CA -0.547 51.450 52.037 -0.066 0.000 0.783 120 A CB 1.354 20.298 19.000 -0.094 0.000 1.236 120 A HN 0.713 nan 8.150 nan 0.000 0.457 121 V N 2.624 122.507 119.914 -0.051 0.000 2.409 121 V HA 0.490 4.610 4.120 -0.000 0.000 0.291 121 V C -0.571 175.465 176.094 -0.097 0.000 1.020 121 V CA -0.471 61.794 62.300 -0.057 0.000 0.848 121 V CB 1.328 33.123 31.823 -0.046 0.000 0.990 121 V HN 0.629 nan 8.190 nan 0.000 0.430 122 V N 4.526 124.362 119.914 -0.131 0.000 2.407 122 V HA 0.728 4.848 4.120 -0.000 0.000 0.291 122 V C 0.175 176.149 176.094 -0.200 0.000 1.018 122 V CA -0.283 61.859 62.300 -0.263 0.000 0.842 122 V CB 1.838 33.489 31.823 -0.286 0.000 0.996 122 V HN 1.031 nan 8.190 nan 0.000 0.426 123 T N 0.847 115.275 114.554 -0.209 0.000 2.887 123 T HA 0.582 4.932 4.350 -0.000 0.000 0.292 123 T C -0.217 174.410 174.700 -0.122 0.000 1.087 123 T CA -0.889 61.134 62.100 -0.128 0.000 1.009 123 T CB 1.835 70.655 68.868 -0.080 0.000 1.203 123 T HN 0.350 nan 8.240 nan 0.000 0.518 124 N N 0.000 118.656 118.700 -0.073 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 124 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 124 N CB 0.000 38.470 38.487 -0.029 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667