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_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 0.000 175.003 174.990 0.022 0.000 1.270 10 C CA 0.000 59.033 59.018 0.025 0.000 1.963 10 C CB 0.000 27.780 27.740 0.067 0.000 2.134 11 P HA 0.293 nan 4.420 nan 0.000 0.245 11 P C -0.247 177.077 177.300 0.039 0.000 1.206 11 P CA 0.750 63.907 63.100 0.094 0.000 0.781 11 P CB 0.257 32.093 31.700 0.228 0.000 0.994 12 L N 0.362 121.496 121.223 -0.149 0.000 2.404 12 L HA 0.586 4.926 4.340 -0.000 0.000 0.272 12 L C -1.042 175.741 176.870 -0.146 0.000 0.980 12 L CA -0.701 54.029 54.840 -0.184 0.000 0.836 12 L CB 1.848 43.626 42.059 -0.468 0.000 1.238 12 L HN -0.210 nan 8.230 nan 0.000 0.408 13 M N 5.352 124.878 119.600 -0.124 0.000 2.393 13 M HA 0.627 5.107 4.480 -0.000 0.000 0.299 13 M C -1.900 174.285 176.300 -0.192 0.000 1.103 13 M CA -0.569 54.594 55.300 -0.229 0.000 0.910 13 M CB 2.212 34.643 32.600 -0.282 0.000 1.659 13 M HN 0.349 nan 8.290 nan 0.000 0.445 14 V N 4.251 124.030 119.914 -0.224 0.000 2.588 14 V HA 0.580 4.700 4.120 -0.000 0.000 0.304 14 V C -0.788 175.204 176.094 -0.169 0.000 1.042 14 V CA -0.811 61.393 62.300 -0.160 0.000 0.877 14 V CB 2.293 34.038 31.823 -0.129 0.000 0.996 14 V HN 0.860 nan 8.190 nan 0.000 0.425 15 K N 3.414 123.736 120.400 -0.130 0.000 2.443 15 K HA 0.814 5.134 4.320 -0.000 0.000 0.252 15 K C -1.984 174.555 176.600 -0.102 0.000 0.933 15 K CA -0.470 55.750 56.287 -0.111 0.000 0.792 15 K CB 2.275 34.721 32.500 -0.089 0.000 1.185 15 K HN 0.445 nan 8.250 nan 0.000 0.425 16 V N 5.667 125.510 119.914 -0.118 0.000 2.483 16 V HA 0.469 4.589 4.120 -0.000 0.000 0.297 16 V C -0.677 175.328 176.094 -0.150 0.000 1.027 16 V CA -0.807 61.404 62.300 -0.150 0.000 0.855 16 V CB 1.385 33.076 31.823 -0.220 0.000 0.995 16 V HN 0.720 nan 8.190 nan 0.000 0.424 17 L N 3.125 124.282 121.223 -0.110 0.000 2.333 17 L HA 0.672 5.012 4.340 -0.000 0.000 0.269 17 L C -0.721 176.113 176.870 -0.059 0.000 1.010 17 L CA -0.617 54.179 54.840 -0.074 0.000 0.818 17 L CB 2.255 44.303 42.059 -0.019 0.000 1.306 17 L HN 0.563 nan 8.230 nan 0.000 0.430 18 D N 0.940 121.332 120.400 -0.012 0.000 2.392 18 D HA 0.372 5.011 4.640 -0.000 0.000 0.228 18 D C 0.332 176.734 176.300 0.169 0.000 1.074 18 D CA -0.355 53.699 54.000 0.091 0.000 0.838 18 D CB 2.211 43.074 40.800 0.105 0.000 1.067 18 D HN 0.589 nan 8.370 nan 0.000 0.511 19 A N 3.301 126.260 122.820 0.232 0.000 2.123 19 A HA 0.035 4.355 4.320 -0.000 0.000 0.214 19 A C 1.902 179.598 177.584 0.187 0.000 1.152 19 A CA 0.511 52.656 52.037 0.179 0.000 0.728 19 A CB 0.110 19.209 19.000 0.166 0.000 0.814 19 A HN 0.481 nan 8.150 nan 0.000 0.464 20 V N -0.283 119.798 119.914 0.278 0.000 2.446 20 V HA -0.101 4.019 4.120 -0.000 0.000 0.244 20 V C 2.347 178.554 176.094 0.189 0.000 1.039 20 V CA 1.785 64.227 62.300 0.238 0.000 1.045 20 V CB -0.575 31.447 31.823 0.332 0.000 0.681 20 V HN 0.520 nan 8.190 nan 0.000 0.459 21 R N -0.033 120.588 120.500 0.203 0.000 2.308 21 R HA 0.301 4.641 4.340 -0.000 0.000 0.202 21 R C 1.346 177.707 176.300 0.101 0.000 0.898 21 R CA 0.632 56.815 56.100 0.140 0.000 1.046 21 R CB 0.404 30.788 30.300 0.140 0.000 1.026 21 R HN 0.521 nan 8.270 nan 0.000 0.512 22 G N 2.301 111.162 108.800 0.102 0.000 2.324 22 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.292 22 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.292 22 G C -0.164 174.769 174.900 0.056 0.000 1.079 22 G CA 0.548 45.691 45.100 0.071 0.000 1.026 22 G HN 0.448 nan 8.290 nan 0.000 0.506 23 S N -1.272 114.463 115.700 0.059 0.000 2.607 23 S HA 0.900 5.370 4.470 -0.000 0.000 0.273 23 S C -2.954 171.656 174.600 0.018 0.000 1.148 23 S CA -1.206 57.018 58.200 0.041 0.000 0.833 23 S CB 3.205 66.436 63.200 0.052 0.000 1.130 23 S HN 0.227 nan 8.310 nan 0.000 0.470 24 P HA 0.360 nan 4.420 nan 0.000 0.269 24 P C -0.918 176.350 177.300 -0.053 0.000 1.215 24 P CA -0.161 62.919 63.100 -0.032 0.000 0.780 24 P CB 0.266 31.953 31.700 -0.022 0.000 0.898 25 A N 2.341 125.064 122.820 -0.162 0.000 2.260 25 A HA 0.520 4.840 4.320 -0.000 0.000 0.312 25 A C 0.501 177.984 177.584 -0.169 0.000 1.321 25 A CA -0.666 51.188 52.037 -0.305 0.000 0.928 25 A CB -0.411 18.052 19.000 -0.896 0.000 1.158 25 A HN 0.518 nan 8.150 nan 0.000 0.542 26 I N 0.473 121.046 120.570 0.004 0.000 2.566 26 I HA 0.575 4.745 4.170 -0.000 0.000 0.303 26 I C 0.533 176.666 176.117 0.027 0.000 0.983 26 I CA -0.671 60.631 61.300 0.003 0.000 1.235 26 I CB 0.624 38.636 38.000 0.020 0.000 1.386 26 I HN 0.816 nan 8.210 nan 0.000 0.494 27 N N 0.802 119.498 118.700 -0.007 0.000 2.725 27 N HA -0.126 4.614 4.740 -0.000 0.000 0.249 27 N C -0.341 175.166 175.510 -0.004 0.000 1.103 27 N CA 0.998 54.045 53.050 -0.004 0.000 0.707 27 N CB -1.277 37.218 38.487 0.013 0.000 1.043 27 N HN 0.795 nan 8.380 nan 0.000 0.553 28 V N 0.574 120.458 119.914 -0.049 0.000 2.461 28 V HA 0.534 4.654 4.120 -0.000 0.000 0.275 28 V C 1.087 177.136 176.094 -0.075 0.000 1.047 28 V CA -0.723 61.535 62.300 -0.070 0.000 0.955 28 V CB 1.403 33.112 31.823 -0.190 0.000 0.988 28 V HN 0.365 nan 8.190 nan 0.000 0.471 29 A N 5.452 128.247 122.820 -0.041 0.000 2.488 29 A HA 0.555 4.875 4.320 -0.000 0.000 0.249 29 A C -0.279 177.243 177.584 -0.103 0.000 1.083 29 A CA -0.096 51.897 52.037 -0.074 0.000 0.768 29 A CB 0.262 19.281 19.000 0.031 0.000 1.017 29 A HN 0.719 nan 8.150 nan 0.000 0.496 30 V N 4.334 124.109 119.914 -0.231 0.000 2.483 30 V HA 0.350 4.470 4.120 -0.000 0.000 0.297 30 V C -0.911 174.966 176.094 -0.361 0.000 1.027 30 V CA -0.483 61.704 62.300 -0.190 0.000 0.855 30 V CB 1.445 33.179 31.823 -0.147 0.000 0.995 30 V HN 0.981 nan 8.190 nan 0.000 0.424 31 H N 2.283 121.299 119.070 -0.091 0.000 2.505 31 H HA 0.704 5.260 4.556 -0.000 0.000 0.338 31 H C -0.486 174.701 175.328 -0.236 0.000 1.057 31 H CA -0.525 55.408 56.048 -0.191 0.000 1.202 31 H CB 1.931 31.601 29.762 -0.154 0.000 1.466 31 H HN 0.458 nan 8.280 nan 0.000 0.499 32 V N 4.081 123.852 119.914 -0.238 0.000 2.630 32 V HA 0.453 4.573 4.120 -0.000 0.000 0.305 32 V C -0.587 175.309 176.094 -0.329 0.000 1.046 32 V CA -0.698 61.548 62.300 -0.090 0.000 0.934 32 V CB 0.975 32.877 31.823 0.132 0.000 1.003 32 V HN 0.539 nan 8.190 nan 0.000 0.451 33 F N 1.726 121.792 119.950 0.192 0.000 2.588 33 F HA 0.656 5.183 4.527 -0.000 0.000 0.314 33 F C 0.138 176.104 175.800 0.277 0.000 1.069 33 F CA -0.811 57.346 58.000 0.263 0.000 0.931 33 F CB 1.908 41.026 39.000 0.197 0.000 1.260 33 F HN 0.219 nan 8.300 nan 0.000 0.465 34 R N 1.522 122.257 120.500 0.393 0.000 2.514 34 R HA 0.398 4.738 4.340 -0.000 0.000 0.301 34 R C -0.769 175.556 176.300 0.041 0.000 0.962 34 R CA -1.080 54.979 56.100 -0.069 0.000 0.882 34 R CB 1.961 32.099 30.300 -0.271 0.000 1.143 34 R HN 0.668 nan 8.270 nan 0.000 0.452 35 K N 1.889 122.127 120.400 -0.269 0.000 2.322 35 K HA 0.283 4.603 4.320 -0.000 0.000 0.283 35 K C -0.885 175.471 176.600 -0.406 0.000 1.042 35 K CA -0.016 55.867 56.287 -0.674 0.000 0.958 35 K CB 1.176 33.128 32.500 -0.913 0.000 0.984 35 K HN 0.612 nan 8.250 nan 0.000 0.473 36 A N 3.267 125.868 122.820 -0.365 0.000 2.281 36 A HA 0.601 4.921 4.320 -0.000 0.000 0.329 36 A C 0.748 178.200 177.584 -0.220 0.000 1.122 36 A CA -0.196 51.709 52.037 -0.220 0.000 0.850 36 A CB 1.012 19.931 19.000 -0.135 0.000 1.207 36 A HN 0.921 nan 8.150 nan 0.000 0.495 37 A N 0.000 122.730 122.820 -0.151 0.000 2.259 37 A HA -0.014 4.306 4.320 -0.000 0.000 0.212 37 A C 0.766 178.277 177.584 -0.122 0.000 1.178 37 A CA 1.798 53.758 52.037 -0.129 0.000 0.734 37 A CB -0.858 18.087 19.000 -0.091 0.000 0.774 37 A HN 0.833 nan 8.150 nan 0.000 0.481 38 D N -2.989 117.332 120.400 -0.132 0.000 2.368 38 D HA 0.263 4.903 4.640 -0.000 0.000 0.218 38 D C 0.100 176.305 176.300 -0.159 0.000 1.112 38 D CA 0.564 54.494 54.000 -0.118 0.000 0.834 38 D CB -0.384 40.364 40.800 -0.087 0.000 0.953 38 D HN 0.104 nan 8.370 nan 0.000 0.505 39 D N -2.026 118.233 120.400 -0.234 0.000 3.041 39 D HA -0.156 4.484 4.640 -0.000 0.000 0.220 39 D C 0.612 176.675 176.300 -0.394 0.000 1.157 39 D CA 1.319 55.123 54.000 -0.326 0.000 0.876 39 D CB -1.884 38.787 40.800 -0.214 0.000 1.107 39 D HN 0.855 nan 8.370 nan 0.000 0.422 40 T N -1.985 112.369 114.554 -0.333 0.000 2.934 40 T HA 0.541 4.891 4.350 -0.000 0.000 0.283 40 T C -0.090 174.410 174.700 -0.333 0.000 1.005 40 T CA -0.502 61.448 62.100 -0.251 0.000 1.041 40 T CB 0.861 69.668 68.868 -0.102 0.000 1.042 40 T HN 0.349 nan 8.240 nan 0.000 0.505 41 W N 1.242 122.501 121.300 -0.069 0.000 2.291 41 W HA 0.525 5.185 4.660 -0.000 0.000 0.312 41 W C 0.489 177.074 176.519 0.110 0.000 1.061 41 W CA -0.470 56.843 57.345 -0.053 0.000 1.296 41 W CB 0.605 29.897 29.460 -0.279 0.000 1.223 41 W HN 0.921 nan 8.180 nan 0.000 0.421 42 E N 4.555 124.999 120.200 0.407 0.000 2.227 42 E HA 0.350 4.700 4.350 -0.000 0.000 0.282 42 E C -2.630 174.269 176.600 0.498 0.000 1.015 42 E CA -2.533 54.089 56.400 0.370 0.000 0.823 42 E CB 0.420 30.242 29.700 0.203 0.000 1.081 42 E HN 0.180 nan 8.360 nan 0.000 0.396 43 P HA -0.003 nan 4.420 nan 0.000 0.257 43 P C -0.318 177.062 177.300 0.134 0.000 1.162 43 P CA 0.454 63.616 63.100 0.104 0.000 0.762 43 P CB 0.162 31.909 31.700 0.078 0.000 0.753 44 F N 4.001 123.899 119.950 -0.087 0.000 2.557 44 F HA 0.553 5.080 4.527 0.000 0.000 0.278 44 F C 0.399 176.177 175.800 -0.037 0.000 1.051 44 F CA 0.712 58.723 58.000 0.020 0.000 1.357 44 F CB 0.510 39.605 39.000 0.157 0.000 1.104 44 F HN 0.388 nan 8.300 nan 0.000 0.654 45 A N -0.451 122.307 122.820 -0.103 0.000 2.549 45 A HA 0.596 4.916 4.320 -0.000 0.000 0.291 45 A C -1.072 176.411 177.584 -0.169 0.000 1.034 45 A CA 0.000 51.925 52.037 -0.187 0.000 0.655 45 A CB 0.273 19.147 19.000 -0.211 0.000 1.299 45 A HN 0.577 nan 8.150 nan 0.000 0.427 46 S N -0.719 114.868 115.700 -0.188 0.000 2.615 46 S HA 0.996 5.466 4.470 -0.000 0.000 0.269 46 S C -0.182 174.282 174.600 -0.227 0.000 1.161 46 S CA 0.203 58.244 58.200 -0.265 0.000 0.817 46 S CB 1.092 64.081 63.200 -0.351 0.000 1.131 46 S HN 2.788 nan 8.310 nan 0.000 0.467 47 G N 0.235 108.872 108.800 -0.272 0.000 2.342 47 G HA2 0.538 4.498 3.960 -0.000 0.000 0.297 47 G HA3 0.538 4.498 3.960 -0.000 0.000 0.297 47 G C -2.377 172.414 174.900 -0.182 0.000 1.313 47 G CA -0.907 44.083 45.100 -0.184 0.000 0.830 47 G HN 0.714 nan 8.290 nan 0.000 0.506 48 K N 0.182 120.511 120.400 -0.119 0.000 2.385 48 K HA 0.623 4.943 4.320 -0.000 0.000 0.248 48 K C 0.013 176.568 176.600 -0.076 0.000 0.955 48 K CA -0.668 55.562 56.287 -0.097 0.000 0.816 48 K CB 2.165 34.624 32.500 -0.067 0.000 1.250 48 K HN 0.841 nan 8.250 nan 0.000 0.434 49 T N -1.137 113.369 114.554 -0.079 0.000 2.900 49 T HA 0.092 4.442 4.350 -0.000 0.000 0.307 49 T C 0.839 175.515 174.700 -0.039 0.000 1.065 49 T CA -0.588 61.472 62.100 -0.066 0.000 1.105 49 T CB 0.838 69.648 68.868 -0.095 0.000 0.979 49 T HN 0.597 nan 8.240 nan 0.000 0.544 50 S N 1.219 116.907 115.700 -0.019 0.000 2.632 50 S HA 0.233 4.703 4.470 -0.000 0.000 0.267 50 S C 1.284 175.878 174.600 -0.011 0.000 1.193 50 S CA -0.426 57.769 58.200 -0.008 0.000 1.003 50 S CB 0.432 63.638 63.200 0.009 0.000 1.073 50 S HN 0.709 nan 8.310 nan 0.000 0.553 51 E N 0.305 120.501 120.200 -0.007 0.000 2.347 51 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 51 E C 1.999 178.597 176.600 -0.004 0.000 1.008 51 E CA 0.886 57.283 56.400 -0.004 0.000 0.852 51 E CB -0.517 29.181 29.700 -0.004 0.000 0.783 51 E HN 0.790 nan 8.360 nan 0.000 0.505 52 S N -1.056 114.644 115.700 -0.000 0.000 2.575 52 S HA 0.330 4.800 4.470 -0.000 0.000 0.215 52 S C 1.724 176.320 174.600 -0.007 0.000 0.966 52 S CA 0.420 58.621 58.200 0.003 0.000 0.911 52 S CB 0.373 63.582 63.200 0.016 0.000 0.780 52 S HN 0.622 nan 8.310 nan 0.000 0.514 53 G N 0.500 109.286 108.800 -0.023 0.000 2.148 53 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 53 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 53 G C -0.302 174.563 174.900 -0.059 0.000 0.981 53 G CA 0.219 45.283 45.100 -0.059 0.000 0.670 53 G HN 0.615 nan 8.290 nan 0.000 0.528 54 E N -0.922 119.269 120.200 -0.014 0.000 2.207 54 E HA 0.685 5.035 4.350 -0.000 0.000 0.270 54 E C -0.905 175.691 176.600 -0.006 0.000 0.927 54 E CA -1.069 55.321 56.400 -0.016 0.000 0.799 54 E CB 2.169 31.949 29.700 0.133 0.000 1.172 54 E HN 0.196 nan 8.360 nan 0.000 0.404 55 L N 2.990 124.140 121.223 -0.123 0.000 2.406 55 L HA 0.375 4.715 4.340 -0.000 0.000 0.270 55 L C -1.617 175.138 176.870 -0.191 0.000 0.982 55 L CA -0.312 54.478 54.840 -0.084 0.000 0.843 55 L CB 0.610 42.604 42.059 -0.109 0.000 1.225 55 L HN 0.546 nan 8.230 nan 0.000 0.412 56 H N 2.650 121.681 119.070 -0.065 0.000 2.676 56 H HA 0.770 5.326 4.556 -0.000 0.000 0.352 56 H C 0.858 176.144 175.328 -0.071 0.000 1.193 56 H CA -0.257 55.753 56.048 -0.063 0.000 1.243 56 H CB 1.716 31.448 29.762 -0.050 0.000 1.751 56 H HN 0.737 nan 8.280 nan 0.000 0.567 57 G N 0.264 109.100 108.800 0.060 0.000 2.160 57 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.251 57 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.251 57 G C 0.844 175.711 174.900 -0.055 0.000 1.008 57 G CA 0.569 45.667 45.100 -0.003 0.000 0.724 57 G HN 0.544 nan 8.290 nan 0.000 0.514 58 L N -1.136 120.038 121.223 -0.082 0.000 2.141 58 L HA 0.172 4.512 4.340 -0.000 0.000 0.209 58 L C 1.654 178.444 176.870 -0.132 0.000 1.094 58 L CA 1.953 56.728 54.840 -0.110 0.000 0.763 58 L CB 0.014 42.007 42.059 -0.110 0.000 0.908 58 L HN 0.474 nan 8.230 nan 0.000 0.437 59 T N -2.158 112.321 114.554 -0.124 0.000 2.739 59 T HA 0.378 4.728 4.350 -0.000 0.000 0.303 59 T C -0.939 173.728 174.700 -0.054 0.000 1.389 59 T CA -0.390 61.645 62.100 -0.108 0.000 1.001 59 T CB 1.629 70.484 68.868 -0.021 0.000 1.436 59 T HN 0.122 nan 8.240 nan 0.000 0.500 60 T N -0.824 113.741 114.554 0.018 0.000 2.932 60 T HA 0.702 5.052 4.350 -0.000 0.000 0.289 60 T C 1.366 176.152 174.700 0.144 0.000 1.039 60 T CA 0.192 62.326 62.100 0.056 0.000 1.024 60 T CB 1.136 70.030 68.868 0.043 0.000 1.090 60 T HN 0.757 nan 8.240 nan 0.000 0.496 61 E N 0.291 120.574 120.200 0.138 0.000 2.331 61 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 61 E C 1.489 178.203 176.600 0.191 0.000 1.008 61 E CA 1.749 58.262 56.400 0.188 0.000 0.843 61 E CB -0.921 28.858 29.700 0.133 0.000 0.761 61 E HN 0.916 nan 8.360 nan 0.000 0.507 62 E N -1.239 119.055 120.200 0.156 0.000 2.307 62 E HA 0.198 4.548 4.350 -0.000 0.000 0.195 62 E C 2.283 178.989 176.600 0.178 0.000 0.975 62 E CA 0.862 57.345 56.400 0.137 0.000 0.878 62 E CB 0.486 30.240 29.700 0.090 0.000 0.845 62 E HN 0.622 nan 8.360 nan 0.000 0.488 63 E N 0.476 120.811 120.200 0.225 0.000 2.385 63 E HA 0.006 4.356 4.350 -0.000 0.000 0.194 63 E C 0.308 177.246 176.600 0.564 0.000 1.013 63 E CA 0.124 56.710 56.400 0.309 0.000 0.866 63 E CB -0.302 29.512 29.700 0.190 0.000 0.832 63 E HN 0.141 nan 8.360 nan 0.000 0.500 64 F N 2.000 122.118 119.950 0.279 0.000 2.573 64 F HA 0.350 4.877 4.527 -0.000 0.000 0.349 64 F C 0.467 176.347 175.800 0.132 0.000 1.213 64 F CA -2.039 56.076 58.000 0.191 0.000 1.300 64 F CB -0.137 38.914 39.000 0.084 0.000 1.661 64 F HN 0.062 nan 8.300 nan 0.000 0.616 65 V N 0.212 120.217 119.914 0.152 0.000 3.170 65 V HA 0.376 4.496 4.120 -0.000 0.000 0.309 65 V C 0.730 176.790 176.094 -0.058 0.000 1.071 65 V CA -1.101 61.220 62.300 0.035 0.000 1.063 65 V CB 0.847 32.716 31.823 0.077 0.000 1.123 65 V HN 0.399 nan 8.190 nan 0.000 0.464 66 E N 0.731 120.894 120.200 -0.063 0.000 2.534 66 E HA 0.379 4.729 4.350 -0.000 0.000 0.264 66 E C 0.111 176.657 176.600 -0.090 0.000 0.981 66 E CA 1.417 57.773 56.400 -0.074 0.000 0.948 66 E CB 0.471 30.141 29.700 -0.050 0.000 0.934 66 E HN 1.300 nan 8.360 nan 0.000 0.459 67 G N 2.763 111.490 108.800 -0.123 0.000 2.313 67 G HA2 0.245 4.205 3.960 -0.000 0.000 0.296 67 G HA3 0.245 4.205 3.960 -0.000 0.000 0.296 67 G C -1.249 173.446 174.900 -0.342 0.000 1.356 67 G CA -0.810 44.106 45.100 -0.308 0.000 0.833 67 G HN 0.465 nan 8.290 nan 0.000 0.552 68 I N 0.862 121.181 120.570 -0.418 0.000 2.321 68 I HA 0.428 4.598 4.170 -0.000 0.000 0.291 68 I C -0.869 175.050 176.117 -0.331 0.000 0.998 68 I CA -0.605 60.530 61.300 -0.275 0.000 1.227 68 I CB 1.130 39.054 38.000 -0.126 0.000 1.368 68 I HN 0.375 nan 8.210 nan 0.000 0.466 69 Y N 5.302 125.417 120.300 -0.308 0.000 2.409 69 Y HA 0.461 5.010 4.550 -0.000 0.000 0.339 69 Y C 0.103 175.881 175.900 -0.203 0.000 1.033 69 Y CA -0.729 57.205 58.100 -0.276 0.000 1.094 69 Y CB 1.709 39.781 38.460 -0.648 0.000 1.210 69 Y HN 0.380 nan 8.280 nan 0.000 0.456 70 K N 2.378 122.765 120.400 -0.022 0.000 2.323 70 K HA 0.634 4.954 4.320 -0.000 0.000 0.259 70 K C -1.831 174.815 176.600 0.077 0.000 0.947 70 K CA -0.579 55.583 56.287 -0.209 0.000 0.819 70 K CB 1.254 33.175 32.500 -0.965 0.000 1.109 70 K HN 0.528 nan 8.250 nan 0.000 0.429 71 V N 4.409 124.400 119.914 0.129 0.000 2.347 71 V HA 0.258 4.378 4.120 -0.000 0.000 0.280 71 V C -0.415 175.712 176.094 0.054 0.000 1.021 71 V CA -0.611 61.765 62.300 0.126 0.000 0.847 71 V CB 1.295 33.211 31.823 0.155 0.000 0.990 71 V HN 0.780 nan 8.190 nan 0.000 0.444 72 E N 4.867 125.101 120.200 0.056 0.000 2.158 72 E HA 0.556 4.906 4.350 -0.000 0.000 0.271 72 E C -1.081 175.518 176.600 -0.001 0.000 0.911 72 E CA -0.505 55.884 56.400 -0.019 0.000 0.767 72 E CB 2.144 31.793 29.700 -0.084 0.000 1.120 72 E HN 0.568 nan 8.360 nan 0.000 0.405 73 I N 2.487 123.039 120.570 -0.032 0.000 2.362 73 I HA 0.099 4.269 4.170 -0.000 0.000 0.289 73 I C -0.067 176.057 176.117 0.011 0.000 0.994 73 I CA -0.680 60.595 61.300 -0.041 0.000 1.158 73 I CB 1.359 39.290 38.000 -0.115 0.000 1.315 73 I HN 0.387 nan 8.210 nan 0.000 0.451 74 D N 4.778 125.202 120.400 0.040 0.000 2.600 74 D HA 0.001 4.640 4.640 -0.000 0.000 0.226 74 D C 1.520 177.865 176.300 0.074 0.000 1.119 74 D CA -0.026 54.028 54.000 0.089 0.000 1.051 74 D CB 0.481 41.346 40.800 0.108 0.000 1.106 74 D HN 0.669 nan 8.370 nan 0.000 0.491 75 T N -0.543 114.061 114.554 0.084 0.000 2.867 75 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 75 T C 1.804 176.662 174.700 0.264 0.000 1.057 75 T CA 0.791 62.965 62.100 0.122 0.000 1.136 75 T CB -0.005 68.967 68.868 0.174 0.000 0.874 75 T HN 0.258 nan 8.240 nan 0.000 0.466 76 K N 1.148 121.690 120.400 0.238 0.000 2.009 76 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 76 K C 2.594 179.306 176.600 0.188 0.000 1.049 76 K CA 1.651 58.078 56.287 0.233 0.000 0.929 76 K CB -0.377 32.209 32.500 0.143 0.000 0.714 76 K HN 0.375 nan 8.250 nan 0.000 0.440 77 S N 0.199 115.977 115.700 0.131 0.000 2.370 77 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 77 S C 1.634 176.273 174.600 0.064 0.000 1.033 77 S CA 1.460 59.714 58.200 0.089 0.000 1.011 77 S CB -0.582 62.664 63.200 0.075 0.000 0.852 77 S HN 0.426 nan 8.310 nan 0.000 0.457 78 Y N 1.024 121.273 120.300 -0.085 0.000 2.081 78 Y HA -0.251 4.299 4.550 -0.000 0.000 0.280 78 Y C 1.966 177.729 175.900 -0.227 0.000 1.163 78 Y CA 1.493 59.452 58.100 -0.235 0.000 1.135 78 Y CB -0.679 37.524 38.460 -0.428 0.000 0.970 78 Y HN 0.278 nan 8.280 nan 0.000 0.498 79 W N 0.686 121.998 121.300 0.020 0.000 2.358 79 W HA -0.132 4.528 4.660 0.000 0.000 0.303 79 W C 2.487 178.953 176.519 -0.087 0.000 1.208 79 W CA 1.396 58.703 57.345 -0.064 0.000 1.274 79 W CB -0.262 29.236 29.460 0.062 0.000 1.138 79 W HN -0.093 nan 8.180 nan 0.000 0.515 80 K N 0.110 120.612 120.400 0.170 0.000 2.097 80 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 80 K C 2.217 178.834 176.600 0.027 0.000 1.049 80 K CA 1.327 57.670 56.287 0.094 0.000 0.933 80 K CB -0.535 32.011 32.500 0.077 0.000 0.717 80 K HN 0.114 nan 8.250 nan 0.000 0.442 81 A N 1.164 123.967 122.820 -0.030 0.000 2.024 81 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 81 A C 1.817 179.355 177.584 -0.077 0.000 1.164 81 A CA 1.213 53.211 52.037 -0.065 0.000 0.643 81 A CB -0.462 18.475 19.000 -0.105 0.000 0.806 81 A HN 0.201 nan 8.150 nan 0.000 0.451 82 L N -1.463 119.706 121.223 -0.090 0.000 2.592 82 L HA 0.261 4.601 4.340 -0.000 0.000 0.227 82 L C 1.500 178.387 176.870 0.028 0.000 1.127 82 L CA 0.428 55.238 54.840 -0.050 0.000 0.884 82 L CB -0.260 41.756 42.059 -0.070 0.000 1.065 82 L HN 0.532 nan 8.230 nan 0.000 0.457 83 G N 1.048 109.870 108.800 0.037 0.000 2.132 83 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.234 83 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.234 83 G C 0.009 174.951 174.900 0.070 0.000 0.989 83 G CA -0.238 44.891 45.100 0.047 0.000 0.676 83 G HN 0.292 nan 8.290 nan 0.000 0.522 84 I N 1.005 121.642 120.570 0.111 0.000 2.404 84 I HA 0.492 4.662 4.170 -0.000 0.000 0.293 84 I C 0.433 176.609 176.117 0.098 0.000 0.992 84 I CA -0.705 60.662 61.300 0.112 0.000 1.149 84 I CB 2.084 40.180 38.000 0.159 0.000 1.315 84 I HN 0.086 nan 8.210 nan 0.000 0.446 85 S N 8.032 123.761 115.700 0.049 0.000 2.415 85 S HA 0.442 4.912 4.470 -0.000 0.000 0.313 85 S C -2.013 172.548 174.600 -0.065 0.000 1.067 85 S CA -1.286 56.927 58.200 0.023 0.000 1.099 85 S CB 0.092 63.309 63.200 0.030 0.000 0.991 85 S HN 0.384 nan 8.310 nan 0.000 0.491 86 P HA 0.280 nan 4.420 nan 0.000 0.281 86 P C 0.509 177.602 177.300 -0.344 0.000 1.281 86 P CA -0.714 62.206 63.100 -0.300 0.000 0.811 86 P CB 0.609 32.252 31.700 -0.096 0.000 1.154 87 F N 0.351 119.882 119.950 -0.699 0.000 2.118 87 F HA 0.004 4.531 4.527 0.000 0.000 0.293 87 F C 1.005 176.598 175.800 -0.346 0.000 1.102 87 F CA 1.126 58.753 58.000 -0.622 0.000 1.247 87 F CB -0.733 37.801 39.000 -0.777 0.000 1.017 87 F HN 0.282 nan 8.300 nan 0.000 0.475 88 H N 0.402 119.422 119.070 -0.083 0.000 2.511 88 H HA 0.166 4.722 4.556 -0.000 0.000 0.346 88 H C 1.281 176.528 175.328 -0.134 0.000 1.128 88 H CA -0.145 55.840 56.048 -0.105 0.000 1.342 88 H CB 0.696 30.547 29.762 0.148 0.000 1.470 88 H HN 0.042 nan 8.280 nan 0.000 0.546 89 E N 1.449 121.578 120.200 -0.118 0.000 2.107 89 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 89 E C 0.388 176.984 176.600 -0.007 0.000 0.982 89 E CA 1.192 57.524 56.400 -0.114 0.000 0.809 89 E CB 0.151 29.719 29.700 -0.220 0.000 0.756 89 E HN 0.790 nan 8.360 nan 0.000 0.459 90 H N -3.471 115.644 119.070 0.076 0.000 2.887 90 H HA 0.629 5.185 4.556 0.000 0.000 0.290 90 H C -1.338 173.925 175.328 -0.109 0.000 1.429 90 H CA -0.752 55.298 56.048 0.004 0.000 1.137 90 H CB 0.758 30.514 29.762 -0.009 0.000 1.824 90 H HN -0.055 nan 8.280 nan 0.000 0.520 91 A N 0.849 123.605 122.820 -0.106 0.000 2.330 91 A HA 0.570 4.890 4.320 -0.000 0.000 0.327 91 A C -0.692 176.797 177.584 -0.157 0.000 1.155 91 A CA -0.571 51.105 52.037 -0.601 0.000 0.803 91 A CB 1.317 19.607 19.000 -1.183 0.000 1.208 91 A HN 0.543 nan 8.150 nan 0.000 0.477 92 E N 0.392 120.578 120.200 -0.022 0.000 2.238 92 E HA 0.583 4.933 4.350 -0.000 0.000 0.267 92 E C -1.204 175.460 176.600 0.106 0.000 0.887 92 E CA -0.755 55.692 56.400 0.079 0.000 0.769 92 E CB 2.124 31.904 29.700 0.135 0.000 1.187 92 E HN 0.682 nan 8.360 nan 0.000 0.416 93 V N 1.810 121.783 119.914 0.098 0.000 2.409 93 V HA 0.418 4.537 4.120 -0.000 0.000 0.290 93 V C -0.543 175.707 176.094 0.259 0.000 1.017 93 V CA -0.711 61.687 62.300 0.163 0.000 0.841 93 V CB 1.624 33.518 31.823 0.118 0.000 1.003 93 V HN 0.670 nan 8.190 nan 0.000 0.426 94 V N 6.657 126.725 119.914 0.257 0.000 2.384 94 V HA 0.733 4.853 4.120 -0.000 0.000 0.287 94 V C -0.490 175.838 176.094 0.391 0.000 1.020 94 V CA -0.475 61.983 62.300 0.262 0.000 0.850 94 V CB 1.162 33.079 31.823 0.156 0.000 0.987 94 V HN 0.808 nan 8.190 nan 0.000 0.436 95 F N 1.137 121.158 119.950 0.118 0.000 2.668 95 F HA 0.733 5.260 4.527 -0.000 0.000 0.309 95 F C -0.377 175.484 175.800 0.101 0.000 1.117 95 F CA -1.065 56.993 58.000 0.096 0.000 0.951 95 F CB 1.196 40.232 39.000 0.060 0.000 1.323 95 F HN 0.216 nan 8.300 nan 0.000 0.451 96 T N 2.255 116.885 114.554 0.127 0.000 2.817 96 T HA 0.707 5.057 4.350 -0.000 0.000 0.293 96 T C -0.111 174.625 174.700 0.060 0.000 0.964 96 T CA 0.087 62.196 62.100 0.016 0.000 1.085 96 T CB 0.815 69.715 68.868 0.054 0.000 0.921 96 T HN 0.930 nan 8.240 nan 0.000 0.502 97 A N 3.427 126.187 122.820 -0.100 0.000 2.356 97 A HA 0.686 5.006 4.320 -0.000 0.000 0.323 97 A C 0.743 178.258 177.584 -0.115 0.000 1.119 97 A CA -0.874 51.047 52.037 -0.194 0.000 0.790 97 A CB 0.539 19.086 19.000 -0.756 0.000 1.273 97 A HN 0.853 nan 8.150 nan 0.000 0.452 98 N N 0.311 119.040 118.700 0.048 0.000 2.765 98 N HA -0.287 4.452 4.740 -0.000 0.000 0.248 98 N C 0.870 176.392 175.510 0.021 0.000 1.063 98 N CA 1.742 54.807 53.050 0.025 0.000 0.862 98 N CB -1.632 36.776 38.487 -0.132 0.000 1.145 98 N HN 1.020 nan 8.380 nan 0.000 0.581 99 D N -1.606 118.816 120.400 0.036 0.000 2.221 99 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 99 D C 1.214 177.533 176.300 0.032 0.000 0.982 99 D CA 1.323 55.338 54.000 0.025 0.000 0.857 99 D CB -0.385 40.434 40.800 0.032 0.000 0.934 99 D HN 0.420 nan 8.370 nan 0.000 0.475 100 S N -0.389 115.340 115.700 0.050 0.000 2.561 100 S HA 0.599 5.069 4.470 -0.000 0.000 0.245 100 S C 0.721 175.341 174.600 0.034 0.000 1.001 100 S CA 0.003 58.226 58.200 0.038 0.000 1.002 100 S CB 0.238 63.462 63.200 0.041 0.000 0.805 100 S HN 1.050 nan 8.310 nan 0.000 0.458 101 G N 2.393 111.213 108.800 0.033 0.000 2.662 101 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.686 101 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.686 101 G C -3.423 171.505 174.900 0.047 0.000 1.271 101 G CA -1.454 43.665 45.100 0.032 0.000 0.816 101 G HN 0.086 nan 8.290 nan 0.000 0.608 102 P HA 0.235 nan 4.420 nan 0.000 0.261 102 P C 0.015 177.360 177.300 0.076 0.000 1.173 102 P CA 0.414 63.562 63.100 0.082 0.000 0.760 102 P CB 0.393 32.141 31.700 0.080 0.000 0.783 103 R N 2.838 123.412 120.500 0.124 0.000 2.855 103 R HA 0.501 4.841 4.340 -0.000 0.000 0.266 103 R C -0.049 176.263 176.300 0.020 0.000 1.034 103 R CA -1.010 55.072 56.100 -0.030 0.000 0.944 103 R CB 1.781 31.913 30.300 -0.280 0.000 1.219 103 R HN 0.421 nan 8.270 nan 0.000 0.474 104 R N 0.944 121.361 120.500 -0.138 0.000 2.346 104 R HA 0.422 4.762 4.340 -0.000 0.000 0.311 104 R C -0.894 175.267 176.300 -0.231 0.000 0.983 104 R CA -0.430 55.649 56.100 -0.036 0.000 0.880 104 R CB 1.061 31.351 30.300 -0.017 0.000 1.100 104 R HN 0.426 nan 8.270 nan 0.000 0.453 105 Y N 0.300 120.636 120.300 0.060 0.000 2.364 105 Y HA 0.316 4.866 4.550 -0.000 0.000 0.340 105 Y C 0.216 176.075 175.900 -0.068 0.000 0.975 105 Y CA -0.611 57.488 58.100 -0.002 0.000 1.089 105 Y CB 2.539 41.021 38.460 0.037 0.000 1.192 105 Y HN 0.398 nan 8.280 nan 0.000 0.454 106 T N 5.213 119.780 114.554 0.021 0.000 2.815 106 T HA 0.468 4.818 4.350 -0.000 0.000 0.289 106 T C -0.758 173.907 174.700 -0.059 0.000 1.000 106 T CA -0.488 61.589 62.100 -0.038 0.000 0.958 106 T CB 0.336 69.172 68.868 -0.052 0.000 0.944 106 T HN 0.209 nan 8.240 nan 0.000 0.442 107 I N 3.492 124.010 120.570 -0.086 0.000 2.312 107 I HA 0.589 4.759 4.170 -0.000 0.000 0.290 107 I C 0.444 176.513 176.117 -0.080 0.000 1.008 107 I CA -1.333 59.906 61.300 -0.102 0.000 1.226 107 I CB 0.503 38.428 38.000 -0.124 0.000 1.371 107 I HN 0.663 nan 8.210 nan 0.000 0.468 108 A N 5.591 128.377 122.820 -0.058 0.000 2.330 108 A HA 0.928 5.248 4.320 -0.000 0.000 0.327 108 A C -0.374 177.196 177.584 -0.022 0.000 1.155 108 A CA -0.523 51.487 52.037 -0.045 0.000 0.803 108 A CB 1.275 20.256 19.000 -0.033 0.000 1.208 108 A HN 0.797 nan 8.150 nan 0.000 0.477 109 A N 1.799 124.602 122.820 -0.029 0.000 2.343 109 A HA 0.643 4.963 4.320 -0.000 0.000 0.308 109 A C -1.210 176.377 177.584 0.005 0.000 1.092 109 A CA -0.421 51.616 52.037 0.000 0.000 0.751 109 A CB 0.990 19.961 19.000 -0.049 0.000 1.203 109 A HN 1.435 nan 8.150 nan 0.000 0.452 110 L N 3.513 124.772 121.223 0.060 0.000 2.287 110 L HA 0.670 5.010 4.340 -0.000 0.000 0.287 110 L C -1.097 175.859 176.870 0.143 0.000 1.022 110 L CA -0.275 54.610 54.840 0.075 0.000 0.814 110 L CB 0.827 42.931 42.059 0.074 0.000 1.217 110 L HN 0.621 nan 8.230 nan 0.000 0.420 111 L N 4.486 125.812 121.223 0.171 0.000 2.329 111 L HA 0.684 5.024 4.340 -0.000 0.000 0.279 111 L C -0.138 177.054 176.870 0.537 0.000 1.014 111 L CA -0.394 54.650 54.840 0.340 0.000 0.814 111 L CB 1.800 44.020 42.059 0.269 0.000 1.257 111 L HN 0.650 nan 8.230 nan 0.000 0.424 112 S N 1.818 117.794 115.700 0.460 0.000 2.632 112 S HA 0.442 4.912 4.470 -0.000 0.000 0.289 112 S C -2.078 172.386 174.600 -0.226 0.000 1.115 112 S CA -0.994 57.323 58.200 0.195 0.000 0.889 112 S CB 2.356 65.620 63.200 0.106 0.000 1.116 112 S HN 0.353 nan 8.310 nan 0.000 0.486 113 P HA -0.092 nan 4.420 nan 0.000 0.216 113 P C 0.092 177.171 177.300 -0.368 0.000 1.153 113 P CA 1.532 64.082 63.100 -0.916 0.000 0.858 113 P CB 0.030 31.365 31.700 -0.608 0.000 0.789 114 Y N -2.141 118.104 120.300 -0.090 0.000 2.636 114 Y HA 0.444 4.994 4.550 0.000 0.000 0.260 114 Y C 0.706 176.681 175.900 0.125 0.000 1.177 114 Y CA -0.114 57.996 58.100 0.016 0.000 1.209 114 Y CB 0.569 38.949 38.460 -0.134 0.000 1.166 114 Y HN -0.169 nan 8.280 nan 0.000 0.531 115 S N 0.178 116.053 115.700 0.292 0.000 2.537 115 S HA 0.635 5.105 4.470 -0.000 0.000 0.270 115 S C -1.764 172.959 174.600 0.206 0.000 1.142 115 S CA -0.526 57.800 58.200 0.210 0.000 0.870 115 S CB 0.847 64.106 63.200 0.099 0.000 1.112 115 S HN 0.196 nan 8.310 nan 0.000 0.466 116 Y N 0.196 120.490 120.300 -0.010 0.000 2.534 116 Y HA 0.860 5.410 4.550 0.000 0.000 0.345 116 Y C -0.972 174.922 175.900 -0.010 0.000 1.031 116 Y CA -0.852 57.233 58.100 -0.024 0.000 1.022 116 Y CB 1.316 39.715 38.460 -0.101 0.000 1.292 116 Y HN 0.440 nan 8.280 nan 0.000 0.459 117 S N 1.791 117.597 115.700 0.176 0.000 2.538 117 S HA 0.703 5.173 4.470 -0.000 0.000 0.288 117 S C -1.058 173.632 174.600 0.150 0.000 1.108 117 S CA -0.751 57.498 58.200 0.080 0.000 0.971 117 S CB 1.860 65.088 63.200 0.046 0.000 1.041 117 S HN 0.869 nan 8.310 nan 0.000 0.483 118 T N 1.224 115.851 114.554 0.122 0.000 2.909 118 T HA 0.750 5.100 4.350 -0.000 0.000 0.299 118 T C -0.947 173.781 174.700 0.045 0.000 1.073 118 T CA -0.261 61.900 62.100 0.101 0.000 0.999 118 T CB 1.906 70.868 68.868 0.157 0.000 1.098 118 T HN 0.568 nan 8.240 nan 0.000 0.477 119 T N 1.393 115.956 114.554 0.015 0.000 2.864 119 T HA 0.802 5.152 4.350 -0.000 0.000 0.299 119 T C -1.644 173.038 174.700 -0.031 0.000 1.166 119 T CA -0.290 61.808 62.100 -0.003 0.000 1.007 119 T CB 1.391 70.258 68.868 -0.001 0.000 1.219 119 T HN 0.979 nan 8.240 nan 0.000 0.506 120 A N 1.921 124.719 122.820 -0.037 0.000 2.371 120 A HA 0.771 5.091 4.320 -0.000 0.000 0.311 120 A C -1.142 176.419 177.584 -0.039 0.000 1.068 120 A CA -0.533 51.470 52.037 -0.057 0.000 0.744 120 A CB 1.529 20.478 19.000 -0.084 0.000 1.239 120 A HN 0.695 nan 8.150 nan 0.000 0.435 121 V N 2.764 122.650 119.914 -0.046 0.000 2.384 121 V HA 0.465 4.585 4.120 -0.000 0.000 0.287 121 V C -0.404 175.632 176.094 -0.097 0.000 1.020 121 V CA -0.455 61.812 62.300 -0.055 0.000 0.850 121 V CB 1.408 33.202 31.823 -0.048 0.000 0.987 121 V HN 0.641 nan 8.190 nan 0.000 0.436 122 V N 4.571 124.406 119.914 -0.132 0.000 2.448 122 V HA 0.671 4.791 4.120 -0.000 0.000 0.295 122 V C 0.252 176.218 176.094 -0.213 0.000 1.025 122 V CA -0.347 61.784 62.300 -0.281 0.000 0.859 122 V CB 1.960 33.619 31.823 -0.273 0.000 0.988 122 V HN 1.021 nan 8.190 nan 0.000 0.431 123 T N 0.973 115.387 114.554 -0.234 0.000 2.908 123 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 123 T C -0.468 174.154 174.700 -0.131 0.000 1.034 123 T CA -0.784 61.233 62.100 -0.138 0.000 1.010 123 T CB 2.357 71.171 68.868 -0.089 0.000 1.068 123 T HN 0.465 nan 8.240 nan 0.000 0.481 124 N N 0.000 118.653 118.700 -0.078 0.000 1.763 124 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 124 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 124 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667