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 3gs4_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 0.000 175.024 174.990 0.057 0.000 1.270 10 C CA 0.000 59.048 59.018 0.049 0.000 1.963 10 C CB 0.000 27.787 27.740 0.078 0.000 2.134 11 P HA 0.187 nan 4.420 nan 0.000 0.251 11 P C -0.155 177.189 177.300 0.073 0.000 1.223 11 P CA 0.356 63.540 63.100 0.141 0.000 0.796 11 P CB 0.393 32.279 31.700 0.311 0.000 1.068 12 L N 0.152 121.302 121.223 -0.120 0.000 2.482 12 L HA 0.526 4.864 4.340 -0.003 0.000 0.269 12 L C -1.239 175.559 176.870 -0.121 0.000 0.967 12 L CA -0.716 54.018 54.840 -0.176 0.000 0.851 12 L CB 1.674 43.401 42.059 -0.553 0.000 1.242 12 L HN -0.250 nan 8.230 nan 0.000 0.404 13 M N 4.511 124.060 119.600 -0.086 0.000 2.572 13 M HA 0.758 5.236 4.480 -0.003 0.000 0.299 13 M C -1.282 174.922 176.300 -0.159 0.000 1.205 13 M CA -0.856 54.343 55.300 -0.169 0.000 0.876 13 M CB 2.625 35.117 32.600 -0.180 0.000 1.728 13 M HN 0.226 nan 8.290 nan 0.000 0.458 14 V N 1.521 121.308 119.914 -0.211 0.000 2.656 14 V HA 0.622 4.740 4.120 -0.003 0.000 0.307 14 V C -0.948 175.039 176.094 -0.178 0.000 1.051 14 V CA -0.761 61.446 62.300 -0.156 0.000 0.893 14 V CB 2.143 33.889 31.823 -0.128 0.000 0.999 14 V HN 0.791 nan 8.190 nan 0.000 0.426 15 K N 3.353 123.674 120.400 -0.132 0.000 2.397 15 K HA 0.818 5.136 4.320 -0.003 0.000 0.253 15 K C -1.819 174.718 176.600 -0.104 0.000 0.932 15 K CA -0.431 55.786 56.287 -0.116 0.000 0.795 15 K CB 2.146 34.595 32.500 -0.086 0.000 1.159 15 K HN 0.458 nan 8.250 nan 0.000 0.424 16 V N 5.521 125.363 119.914 -0.120 0.000 2.588 16 V HA 0.509 4.628 4.120 -0.003 0.000 0.304 16 V C -0.695 175.318 176.094 -0.136 0.000 1.042 16 V CA -0.853 61.359 62.300 -0.147 0.000 0.877 16 V CB 1.467 33.154 31.823 -0.228 0.000 0.996 16 V HN 0.720 nan 8.190 nan 0.000 0.425 17 L N 2.952 124.114 121.223 -0.101 0.000 2.341 17 L HA 0.661 5.000 4.340 -0.003 0.000 0.267 17 L C -0.850 175.997 176.870 -0.038 0.000 1.009 17 L CA -0.597 54.210 54.840 -0.055 0.000 0.819 17 L CB 2.335 44.391 42.059 -0.004 0.000 1.323 17 L HN 0.582 nan 8.230 nan 0.000 0.425 18 D N 1.033 121.442 120.400 0.015 0.000 2.392 18 D HA 0.366 5.004 4.640 -0.003 0.000 0.228 18 D C 0.367 176.779 176.300 0.187 0.000 1.074 18 D CA -0.333 53.738 54.000 0.118 0.000 0.838 18 D CB 2.247 43.130 40.800 0.138 0.000 1.067 18 D HN 0.606 nan 8.370 nan 0.000 0.511 19 A N 3.381 126.352 122.820 0.252 0.000 2.119 19 A HA 0.008 4.327 4.320 -0.003 0.000 0.216 19 A C 1.976 179.677 177.584 0.195 0.000 1.152 19 A CA 0.550 52.705 52.037 0.196 0.000 0.708 19 A CB 0.065 19.174 19.000 0.183 0.000 0.805 19 A HN 0.487 nan 8.150 nan 0.000 0.460 20 V N -0.207 119.875 119.914 0.280 0.000 2.407 20 V HA -0.137 3.981 4.120 -0.003 0.000 0.245 20 V C 2.460 178.659 176.094 0.175 0.000 1.041 20 V CA 1.877 64.313 62.300 0.227 0.000 1.040 20 V CB -0.593 31.418 31.823 0.313 0.000 0.671 20 V HN 0.514 nan 8.190 nan 0.000 0.455 21 R N -0.114 120.500 120.500 0.189 0.000 2.254 21 R HA 0.237 4.575 4.340 -0.003 0.000 0.195 21 R C 1.347 177.705 176.300 0.097 0.000 0.957 21 R CA 0.645 56.824 56.100 0.130 0.000 1.024 21 R CB 0.154 30.532 30.300 0.131 0.000 0.952 21 R HN 0.547 nan 8.270 nan 0.000 0.484 22 G N 2.360 111.221 108.800 0.101 0.000 2.351 22 G HA2 -0.270 3.689 3.960 -0.003 0.000 0.297 22 G HA3 -0.270 3.689 3.960 -0.003 0.000 0.297 22 G C -0.209 174.726 174.900 0.059 0.000 1.054 22 G CA 0.612 45.756 45.100 0.073 0.000 1.123 22 G HN 0.447 nan 8.290 nan 0.000 0.512 23 S N -0.902 114.834 115.700 0.060 0.000 2.596 23 S HA 0.874 5.343 4.470 -0.003 0.000 0.270 23 S C -2.964 171.653 174.600 0.028 0.000 1.155 23 S CA -1.111 57.116 58.200 0.045 0.000 0.827 23 S CB 3.008 66.240 63.200 0.055 0.000 1.130 23 S HN 0.294 nan 8.310 nan 0.000 0.467 24 P HA 0.275 nan 4.420 nan 0.000 0.267 24 P C -0.713 176.572 177.300 -0.025 0.000 1.200 24 P CA 0.061 63.151 63.100 -0.017 0.000 0.772 24 P CB 0.148 31.841 31.700 -0.012 0.000 0.855 25 A N 4.672 127.424 122.820 -0.113 0.000 2.316 25 A HA 0.491 4.810 4.320 -0.003 0.000 0.311 25 A C 0.636 178.132 177.584 -0.148 0.000 1.339 25 A CA -0.756 51.144 52.037 -0.228 0.000 0.960 25 A CB -0.819 17.787 19.000 -0.658 0.000 1.152 25 A HN 0.599 nan 8.150 nan 0.000 0.547 26 I N -0.424 120.164 120.570 0.029 0.000 2.566 26 I HA 0.431 4.600 4.170 -0.003 0.000 0.303 26 I C 0.424 176.576 176.117 0.058 0.000 0.983 26 I CA -0.694 60.620 61.300 0.023 0.000 1.235 26 I CB 1.022 39.041 38.000 0.032 0.000 1.386 26 I HN 0.644 nan 8.210 nan 0.000 0.494 27 N N 2.288 120.994 118.700 0.011 0.000 2.735 27 N HA -0.131 4.608 4.740 -0.003 0.000 0.248 27 N C -0.679 174.848 175.510 0.027 0.000 1.083 27 N CA 0.539 53.599 53.050 0.017 0.000 0.703 27 N CB -0.666 37.839 38.487 0.030 0.000 1.005 27 N HN 0.513 nan 8.380 nan 0.000 0.550 28 V N 0.898 120.791 119.914 -0.035 0.000 2.455 28 V HA 0.453 4.572 4.120 -0.003 0.000 0.273 28 V C 1.054 177.113 176.094 -0.057 0.000 1.045 28 V CA -0.492 61.765 62.300 -0.072 0.000 0.976 28 V CB 1.369 33.055 31.823 -0.228 0.000 0.993 28 V HN 0.348 nan 8.190 nan 0.000 0.475 29 A N 5.560 128.373 122.820 -0.012 0.000 2.401 29 A HA 0.635 4.954 4.320 -0.003 0.000 0.259 29 A C -0.358 177.224 177.584 -0.003 0.000 1.103 29 A CA -0.206 51.828 52.037 -0.007 0.000 0.789 29 A CB 0.507 19.557 19.000 0.084 0.000 1.035 29 A HN 0.710 nan 8.150 nan 0.000 0.491 30 V N 3.647 123.511 119.914 -0.084 0.000 2.638 30 V HA 0.385 4.504 4.120 -0.003 0.000 0.306 30 V C -1.077 174.912 176.094 -0.176 0.000 1.052 30 V CA -0.526 61.737 62.300 -0.062 0.000 0.885 30 V CB 1.728 33.492 31.823 -0.098 0.000 0.999 30 V HN 0.992 nan 8.190 nan 0.000 0.424 31 H N 2.043 121.043 119.070 -0.118 0.000 2.547 31 H HA 0.708 5.262 4.556 -0.003 0.000 0.342 31 H C -0.597 174.532 175.328 -0.332 0.000 1.048 31 H CA -0.487 55.406 56.048 -0.258 0.000 1.204 31 H CB 2.019 31.649 29.762 -0.220 0.000 1.493 31 H HN 0.445 nan 8.280 nan 0.000 0.511 32 V N 4.546 124.268 119.914 -0.320 0.000 2.483 32 V HA 0.429 4.547 4.120 -0.003 0.000 0.295 32 V C -0.592 175.293 176.094 -0.348 0.000 1.035 32 V CA -0.625 61.589 62.300 -0.144 0.000 0.896 32 V CB 0.655 32.555 31.823 0.128 0.000 0.986 32 V HN 0.532 nan 8.190 nan 0.000 0.447 33 F N 2.550 122.606 119.950 0.176 0.000 2.593 33 F HA 0.727 5.252 4.527 -0.004 0.000 0.320 33 F C 0.111 176.045 175.800 0.224 0.000 1.060 33 F CA -0.845 57.292 58.000 0.229 0.000 0.940 33 F CB 1.961 41.047 39.000 0.143 0.000 1.268 33 F HN 0.306 nan 8.300 nan 0.000 0.475 34 R N 1.695 122.409 120.500 0.357 0.000 2.599 34 R HA 0.379 4.717 4.340 -0.003 0.000 0.295 34 R C -0.988 175.296 176.300 -0.027 0.000 0.963 34 R CA -0.907 55.124 56.100 -0.115 0.000 0.883 34 R CB 1.661 31.666 30.300 -0.491 0.000 1.171 34 R HN 0.725 nan 8.270 nan 0.000 0.450 35 K N 2.632 122.830 120.400 -0.336 0.000 2.383 35 K HA 0.201 4.519 4.320 -0.003 0.000 0.286 35 K C -0.422 175.949 176.600 -0.381 0.000 1.051 35 K CA -0.014 55.882 56.287 -0.652 0.000 0.974 35 K CB 0.941 32.881 32.500 -0.934 0.000 0.968 35 K HN 0.657 nan 8.250 nan 0.000 0.475 36 A N 3.340 125.982 122.820 -0.297 0.000 2.249 36 A HA 0.441 4.759 4.320 -0.003 0.000 0.281 36 A C 1.109 178.587 177.584 -0.178 0.000 1.127 36 A CA 0.385 52.315 52.037 -0.178 0.000 0.833 36 A CB 0.433 19.372 19.000 -0.103 0.000 1.140 36 A HN 0.908 nan 8.150 nan 0.000 0.502 37 A N -0.113 122.635 122.820 -0.119 0.000 1.933 37 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 37 A C 1.368 178.890 177.584 -0.103 0.000 1.175 37 A CA 1.965 53.940 52.037 -0.102 0.000 0.628 37 A CB -0.580 18.379 19.000 -0.068 0.000 0.814 37 A HN 0.861 nan 8.150 nan 0.000 0.444 38 D N -0.717 119.624 120.400 -0.098 0.000 2.319 38 D HA 0.027 4.666 4.640 -0.003 0.000 0.230 38 D C 0.268 176.493 176.300 -0.124 0.000 1.094 38 D CA 0.989 54.934 54.000 -0.091 0.000 0.856 38 D CB -0.439 40.322 40.800 -0.065 0.000 0.915 38 D HN 0.590 nan 8.370 nan 0.000 0.517 39 D N -1.874 118.418 120.400 -0.180 0.000 2.911 39 D HA -0.235 4.403 4.640 -0.003 0.000 0.199 39 D C 0.089 176.181 176.300 -0.346 0.000 1.041 39 D CA 1.714 55.561 54.000 -0.255 0.000 1.013 39 D CB -2.535 38.151 40.800 -0.191 0.000 1.093 39 D HN 0.429 nan 8.370 nan 0.000 0.431 40 T N -4.287 110.101 114.554 -0.277 0.000 2.862 40 T HA 0.556 4.904 4.350 -0.003 0.000 0.276 40 T C -0.147 174.349 174.700 -0.339 0.000 0.974 40 T CA -0.750 61.197 62.100 -0.255 0.000 0.966 40 T CB 0.849 69.666 68.868 -0.085 0.000 1.072 40 T HN 0.262 nan 8.240 nan 0.000 0.538 41 W N 1.179 122.439 121.300 -0.066 0.000 2.317 41 W HA 0.435 5.096 4.660 0.001 0.000 0.327 41 W C 0.264 176.837 176.519 0.090 0.000 1.036 41 W CA -0.707 56.613 57.345 -0.042 0.000 1.419 41 W CB 0.367 29.706 29.460 -0.203 0.000 1.253 41 W HN 0.681 nan 8.180 nan 0.000 0.392 42 E N 4.286 124.692 120.200 0.342 0.000 2.313 42 E HA 0.177 4.526 4.350 -0.003 0.000 0.276 42 E C -2.063 174.819 176.600 0.471 0.000 1.031 42 E CA -1.902 54.692 56.400 0.323 0.000 0.857 42 E CB 0.673 30.487 29.700 0.190 0.000 1.040 42 E HN -0.034 nan 8.360 nan 0.000 0.408 43 P HA -0.082 nan 4.420 nan 0.000 0.265 43 P C -0.838 176.557 177.300 0.160 0.000 1.193 43 P CA 0.486 63.693 63.100 0.179 0.000 0.765 43 P CB 0.358 32.131 31.700 0.122 0.000 0.823 44 F N 3.051 122.947 119.950 -0.090 0.000 2.581 44 F HA 0.606 5.130 4.527 -0.005 0.000 0.278 44 F C -0.094 175.674 175.800 -0.053 0.000 1.000 44 F CA 0.497 58.499 58.000 0.003 0.000 1.230 44 F CB 0.425 39.502 39.000 0.128 0.000 1.008 44 F HN 0.388 nan 8.300 nan 0.000 0.695 45 A N -0.135 122.588 122.820 -0.162 0.000 2.597 45 A HA 0.649 4.968 4.320 -0.003 0.000 0.292 45 A C -1.135 176.303 177.584 -0.243 0.000 1.057 45 A CA 0.066 51.949 52.037 -0.257 0.000 0.674 45 A CB 0.564 19.404 19.000 -0.266 0.000 1.278 45 A HN 0.593 nan 8.150 nan 0.000 0.416 46 S N -0.586 114.956 115.700 -0.263 0.000 2.596 46 S HA 0.990 5.458 4.470 -0.003 0.000 0.270 46 S C -0.176 174.258 174.600 -0.278 0.000 1.155 46 S CA 0.052 58.041 58.200 -0.352 0.000 0.827 46 S CB 1.265 64.126 63.200 -0.564 0.000 1.130 46 S HN 2.710 nan 8.310 nan 0.000 0.467 47 G N 0.363 108.990 108.800 -0.287 0.000 2.340 47 G HA2 0.558 4.517 3.960 -0.003 0.000 0.299 47 G HA3 0.558 4.517 3.960 -0.003 0.000 0.299 47 G C -2.341 172.459 174.900 -0.166 0.000 1.291 47 G CA -0.907 44.078 45.100 -0.193 0.000 0.841 47 G HN 0.736 nan 8.290 nan 0.000 0.500 48 K N 0.266 120.598 120.400 -0.114 0.000 2.426 48 K HA 0.608 4.927 4.320 -0.003 0.000 0.251 48 K C -0.032 176.521 176.600 -0.077 0.000 0.941 48 K CA -0.678 55.556 56.287 -0.088 0.000 0.808 48 K CB 2.187 34.651 32.500 -0.060 0.000 1.265 48 K HN 0.825 nan 8.250 nan 0.000 0.432 49 T N -0.949 113.556 114.554 -0.082 0.000 2.900 49 T HA 0.101 4.450 4.350 -0.003 0.000 0.307 49 T C 0.764 175.437 174.700 -0.046 0.000 1.065 49 T CA -0.622 61.430 62.100 -0.080 0.000 1.105 49 T CB 0.835 69.639 68.868 -0.107 0.000 0.979 49 T HN 0.579 nan 8.240 nan 0.000 0.544 50 S N 1.462 117.144 115.700 -0.030 0.000 2.646 50 S HA 0.278 4.746 4.470 -0.003 0.000 0.273 50 S C 1.132 175.728 174.600 -0.007 0.000 1.168 50 S CA -0.893 57.301 58.200 -0.009 0.000 1.013 50 S CB 0.490 63.700 63.200 0.016 0.000 1.098 50 S HN 0.723 nan 8.310 nan 0.000 0.544 51 E N 0.898 121.098 120.200 0.001 0.000 2.267 51 E HA -0.093 4.256 4.350 -0.003 0.000 0.197 51 E C 1.870 178.472 176.600 0.004 0.000 0.998 51 E CA 1.418 57.820 56.400 0.003 0.000 0.830 51 E CB -0.539 29.164 29.700 0.005 0.000 0.751 51 E HN 0.758 nan 8.360 nan 0.000 0.491 52 S N -1.271 114.433 115.700 0.006 0.000 2.556 52 S HA 0.292 4.761 4.470 -0.003 0.000 0.216 52 S C 1.474 176.069 174.600 -0.009 0.000 0.970 52 S CA 0.412 58.617 58.200 0.008 0.000 0.912 52 S CB 0.468 63.683 63.200 0.025 0.000 0.790 52 S HN 0.255 nan 8.310 nan 0.000 0.504 53 G N 0.718 109.501 108.800 -0.028 0.000 2.148 53 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.254 53 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.254 53 G C -0.305 174.545 174.900 -0.083 0.000 0.981 53 G CA 0.222 45.283 45.100 -0.066 0.000 0.670 53 G HN 0.622 nan 8.290 nan 0.000 0.528 54 E N -0.942 119.222 120.200 -0.061 0.000 2.212 54 E HA 0.705 5.053 4.350 -0.003 0.000 0.270 54 E C -0.827 175.687 176.600 -0.145 0.000 0.956 54 E CA -1.080 55.245 56.400 -0.126 0.000 0.825 54 E CB 2.204 31.866 29.700 -0.062 0.000 1.167 54 E HN 0.201 nan 8.360 nan 0.000 0.400 55 L N 2.573 123.629 121.223 -0.279 0.000 2.415 55 L HA 0.363 4.701 4.340 -0.003 0.000 0.268 55 L C -1.628 175.038 176.870 -0.340 0.000 0.984 55 L CA -0.259 54.453 54.840 -0.214 0.000 0.853 55 L CB 0.644 42.604 42.059 -0.165 0.000 1.215 55 L HN 0.557 nan 8.230 nan 0.000 0.419 56 H N 2.646 121.679 119.070 -0.063 0.000 2.651 56 H HA 0.768 5.322 4.556 -0.003 0.000 0.353 56 H C 0.855 176.141 175.328 -0.071 0.000 1.178 56 H CA -0.034 55.977 56.048 -0.061 0.000 1.224 56 H CB 1.915 31.648 29.762 -0.048 0.000 1.702 56 H HN 0.745 nan 8.280 nan 0.000 0.550 57 G N 0.322 109.158 108.800 0.060 0.000 2.141 57 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.242 57 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.242 57 G C 0.915 175.777 174.900 -0.062 0.000 0.982 57 G CA 0.469 45.567 45.100 -0.004 0.000 0.662 57 G HN 0.534 nan 8.290 nan 0.000 0.527 58 L N 0.094 121.263 121.223 -0.089 0.000 2.046 58 L HA 0.078 4.416 4.340 -0.003 0.000 0.208 58 L C 1.901 178.670 176.870 -0.168 0.000 1.077 58 L CA 2.176 56.937 54.840 -0.133 0.000 0.747 58 L CB -0.468 41.515 42.059 -0.128 0.000 0.896 58 L HN 0.579 nan 8.230 nan 0.000 0.432 59 T N -3.929 110.542 114.554 -0.138 0.000 2.654 59 T HA 0.509 4.858 4.350 -0.003 0.000 0.289 59 T C -0.373 174.305 174.700 -0.037 0.000 1.062 59 T CA -0.394 61.639 62.100 -0.113 0.000 1.041 59 T CB 1.749 70.608 68.868 -0.014 0.000 1.417 59 T HN 0.097 nan 8.240 nan 0.000 0.510 60 T N -2.031 112.546 114.554 0.039 0.000 2.916 60 T HA 0.501 4.850 4.350 -0.003 0.000 0.292 60 T C 0.698 175.502 174.700 0.174 0.000 1.055 60 T CA -0.854 61.292 62.100 0.077 0.000 1.009 60 T CB 2.036 70.937 68.868 0.054 0.000 1.118 60 T HN 0.593 nan 8.240 nan 0.000 0.497 61 E N 0.733 121.029 120.200 0.160 0.000 2.070 61 E HA -0.221 4.128 4.350 -0.003 0.000 0.197 61 E C 1.811 178.529 176.600 0.198 0.000 1.004 61 E CA 1.734 58.255 56.400 0.202 0.000 0.805 61 E CB -0.017 29.765 29.700 0.136 0.000 0.744 61 E HN 0.753 nan 8.360 nan 0.000 0.451 62 E N 0.472 120.758 120.200 0.145 0.000 2.058 62 E HA -0.227 4.121 4.350 -0.003 0.000 0.194 62 E C 2.140 178.844 176.600 0.172 0.000 0.997 62 E CA 1.024 57.500 56.400 0.127 0.000 0.801 62 E CB -0.072 29.681 29.700 0.088 0.000 0.746 62 E HN 0.304 nan 8.360 nan 0.000 0.450 63 E N -0.016 120.311 120.200 0.211 0.000 2.216 63 E HA -0.125 4.224 4.350 -0.003 0.000 0.192 63 E C 0.317 177.218 176.600 0.502 0.000 0.988 63 E CA 0.044 56.613 56.400 0.283 0.000 0.834 63 E CB 0.093 29.907 29.700 0.189 0.000 0.772 63 E HN 0.008 nan 8.360 nan 0.000 0.479 64 F N 3.365 123.485 119.950 0.282 0.000 2.626 64 F HA 0.163 4.688 4.527 -0.002 0.000 0.353 64 F C 0.006 175.896 175.800 0.149 0.000 1.230 64 F CA -1.256 56.889 58.000 0.242 0.000 1.298 64 F CB -0.458 38.624 39.000 0.137 0.000 1.670 64 F HN -0.194 nan 8.300 nan 0.000 0.633 65 V N 0.692 120.701 119.914 0.159 0.000 3.403 65 V HA 0.387 4.506 4.120 -0.003 0.000 0.305 65 V C 0.706 176.757 176.094 -0.072 0.000 1.060 65 V CA -1.034 61.280 62.300 0.023 0.000 1.053 65 V CB 0.665 32.534 31.823 0.076 0.000 1.198 65 V HN 0.410 nan 8.190 nan 0.000 0.447 66 E N 0.477 120.638 120.200 -0.065 0.000 2.437 66 E HA 0.464 4.812 4.350 -0.003 0.000 0.263 66 E C 0.056 176.616 176.600 -0.067 0.000 1.030 66 E CA 1.218 57.576 56.400 -0.069 0.000 0.934 66 E CB 0.712 30.383 29.700 -0.049 0.000 0.943 66 E HN 1.303 nan 8.360 nan 0.000 0.444 67 G N 2.439 111.192 108.800 -0.078 0.000 2.320 67 G HA2 0.207 4.166 3.960 -0.003 0.000 0.297 67 G HA3 0.207 4.166 3.960 -0.003 0.000 0.297 67 G C -1.228 173.506 174.900 -0.276 0.000 1.344 67 G CA -0.796 44.152 45.100 -0.254 0.000 0.851 67 G HN 0.464 nan 8.290 nan 0.000 0.567 68 I N 0.736 121.076 120.570 -0.384 0.000 2.336 68 I HA 0.460 4.628 4.170 -0.003 0.000 0.292 68 I C -0.792 175.107 176.117 -0.363 0.000 0.991 68 I CA -0.619 60.529 61.300 -0.253 0.000 1.227 68 I CB 1.191 39.099 38.000 -0.153 0.000 1.366 68 I HN 0.386 nan 8.210 nan 0.000 0.466 69 Y N 4.659 124.760 120.300 -0.332 0.000 2.509 69 Y HA 0.492 5.041 4.550 -0.002 0.000 0.341 69 Y C -0.025 175.707 175.900 -0.281 0.000 1.038 69 Y CA -0.865 57.033 58.100 -0.336 0.000 1.089 69 Y CB 1.884 39.907 38.460 -0.729 0.000 1.241 69 Y HN 0.398 nan 8.280 nan 0.000 0.468 70 K N 1.588 121.966 120.400 -0.036 0.000 2.413 70 K HA 0.681 5.000 4.320 -0.003 0.000 0.257 70 K C -2.083 174.549 176.600 0.052 0.000 0.946 70 K CA -0.550 55.621 56.287 -0.192 0.000 0.823 70 K CB 1.197 33.196 32.500 -0.836 0.000 1.109 70 K HN 0.510 nan 8.250 nan 0.000 0.427 71 V N 4.432 124.419 119.914 0.121 0.000 2.333 71 V HA 0.219 4.338 4.120 -0.003 0.000 0.274 71 V C -0.315 175.813 176.094 0.057 0.000 1.028 71 V CA -0.586 61.791 62.300 0.128 0.000 0.851 71 V CB 1.022 32.956 31.823 0.184 0.000 1.000 71 V HN 0.826 nan 8.190 nan 0.000 0.456 72 E N 5.693 125.928 120.200 0.057 0.000 2.134 72 E HA 0.505 4.854 4.350 -0.003 0.000 0.278 72 E C -1.086 175.508 176.600 -0.011 0.000 0.959 72 E CA -0.577 55.808 56.400 -0.024 0.000 0.783 72 E CB 1.090 30.770 29.700 -0.033 0.000 1.095 72 E HN 0.652 nan 8.360 nan 0.000 0.399 73 I N 4.078 124.619 120.570 -0.048 0.000 2.339 73 I HA 0.156 4.325 4.170 -0.003 0.000 0.290 73 I C -0.445 175.665 176.117 -0.012 0.000 0.994 73 I CA -0.796 60.472 61.300 -0.053 0.000 1.191 73 I CB 1.457 39.383 38.000 -0.124 0.000 1.343 73 I HN 0.421 nan 8.210 nan 0.000 0.458 74 D N 5.176 125.590 120.400 0.022 0.000 2.619 74 D HA 0.029 4.668 4.640 -0.003 0.000 0.224 74 D C 1.656 177.999 176.300 0.072 0.000 1.133 74 D CA 0.079 54.126 54.000 0.078 0.000 1.017 74 D CB 0.622 41.481 40.800 0.099 0.000 1.077 74 D HN 0.645 nan 8.370 nan 0.000 0.503 75 T N -1.708 112.890 114.554 0.072 0.000 2.788 75 T HA -0.214 4.135 4.350 -0.003 0.000 0.268 75 T C 1.781 176.644 174.700 0.272 0.000 1.044 75 T CA 0.817 62.984 62.100 0.113 0.000 1.139 75 T CB 0.211 69.171 68.868 0.153 0.000 0.867 75 T HN 0.180 nan 8.240 nan 0.000 0.454 76 K N 1.008 121.552 120.400 0.239 0.000 2.026 76 K HA -0.061 4.257 4.320 -0.003 0.000 0.208 76 K C 2.637 179.355 176.600 0.197 0.000 1.048 76 K CA 1.497 57.926 56.287 0.237 0.000 0.929 76 K CB -0.392 32.183 32.500 0.125 0.000 0.713 76 K HN 0.325 nan 8.250 nan 0.000 0.439 77 S N 0.032 115.815 115.700 0.138 0.000 2.370 77 S HA -0.202 4.267 4.470 -0.003 0.000 0.226 77 S C 1.583 176.232 174.600 0.080 0.000 1.033 77 S CA 1.462 59.720 58.200 0.097 0.000 1.011 77 S CB -0.543 62.706 63.200 0.082 0.000 0.852 77 S HN 0.427 nan 8.310 nan 0.000 0.457 78 Y N 0.856 121.116 120.300 -0.068 0.000 2.053 78 Y HA -0.255 4.294 4.550 -0.002 0.000 0.277 78 Y C 1.958 177.747 175.900 -0.186 0.000 1.159 78 Y CA 1.606 59.581 58.100 -0.208 0.000 1.125 78 Y CB -0.666 37.553 38.460 -0.402 0.000 0.969 78 Y HN 0.295 nan 8.280 nan 0.000 0.492 79 W N 0.717 122.034 121.300 0.027 0.000 2.381 79 W HA -0.140 4.519 4.660 -0.003 0.000 0.301 79 W C 2.377 178.852 176.519 -0.074 0.000 1.205 79 W CA 0.875 58.187 57.345 -0.055 0.000 1.285 79 W CB -0.192 29.318 29.460 0.084 0.000 1.133 79 W HN -0.154 nan 8.180 nan 0.000 0.521 80 K N 0.361 120.875 120.400 0.190 0.000 2.063 80 K HA -0.147 4.172 4.320 -0.003 0.000 0.208 80 K C 2.040 178.660 176.600 0.034 0.000 1.048 80 K CA 1.564 57.912 56.287 0.101 0.000 0.928 80 K CB -1.089 31.459 32.500 0.080 0.000 0.713 80 K HN 0.186 nan 8.250 nan 0.000 0.442 81 A N 0.728 123.533 122.820 -0.025 0.000 2.121 81 A HA -0.045 4.274 4.320 -0.003 0.000 0.218 81 A C 1.877 179.410 177.584 -0.086 0.000 1.154 81 A CA 0.877 52.877 52.037 -0.063 0.000 0.679 81 A CB -0.350 18.596 19.000 -0.091 0.000 0.795 81 A HN 0.207 nan 8.150 nan 0.000 0.458 82 L N -1.731 119.436 121.223 -0.093 0.000 2.667 82 L HA 0.298 4.636 4.340 -0.003 0.000 0.232 82 L C 1.561 178.453 176.870 0.036 0.000 1.138 82 L CA 0.478 55.288 54.840 -0.051 0.000 0.921 82 L CB 0.088 42.087 42.059 -0.100 0.000 1.180 82 L HN 0.495 nan 8.230 nan 0.000 0.487 83 G N 0.810 109.638 108.800 0.046 0.000 2.176 83 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.253 83 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.253 83 G C 0.157 175.103 174.900 0.077 0.000 0.979 83 G CA -0.222 44.910 45.100 0.053 0.000 0.641 83 G HN 0.259 nan 8.290 nan 0.000 0.530 84 I N 1.758 122.402 120.570 0.125 0.000 2.385 84 I HA 0.446 4.615 4.170 -0.003 0.000 0.294 84 I C 0.281 176.471 176.117 0.121 0.000 0.988 84 I CA -0.487 60.890 61.300 0.127 0.000 1.265 84 I CB 1.904 40.013 38.000 0.183 0.000 1.388 84 I HN 0.021 nan 8.210 nan 0.000 0.480 85 S N 7.617 123.362 115.700 0.074 0.000 2.466 85 S HA 0.348 4.817 4.470 -0.003 0.000 0.313 85 S C -2.078 172.522 174.600 0.000 0.000 1.078 85 S CA -1.080 57.152 58.200 0.055 0.000 1.115 85 S CB 0.155 63.387 63.200 0.052 0.000 1.006 85 S HN 0.443 nan 8.310 nan 0.000 0.487 86 P HA 0.300 nan 4.420 nan 0.000 0.279 86 P C 0.566 177.640 177.300 -0.377 0.000 1.276 86 P CA -0.724 62.229 63.100 -0.245 0.000 0.801 86 P CB 0.715 32.336 31.700 -0.133 0.000 1.127 87 F N 0.225 119.664 119.950 -0.851 0.000 2.118 87 F HA 0.026 4.552 4.527 -0.003 0.000 0.293 87 F C 1.076 176.562 175.800 -0.525 0.000 1.102 87 F CA 0.981 58.432 58.000 -0.914 0.000 1.247 87 F CB -0.788 37.443 39.000 -1.281 0.000 1.017 87 F HN 0.279 nan 8.300 nan 0.000 0.475 88 H N 0.457 119.462 119.070 -0.109 0.000 2.551 88 H HA 0.135 4.690 4.556 -0.003 0.000 0.358 88 H C 1.259 176.498 175.328 -0.148 0.000 1.151 88 H CA -0.045 55.946 56.048 -0.094 0.000 1.374 88 H CB 0.674 30.562 29.762 0.209 0.000 1.473 88 H HN 0.064 nan 8.280 nan 0.000 0.574 89 E N 1.412 121.526 120.200 -0.143 0.000 2.072 89 E HA -0.058 4.291 4.350 -0.003 0.000 0.190 89 E C 0.345 176.877 176.600 -0.115 0.000 0.982 89 E CA 1.161 57.431 56.400 -0.217 0.000 0.803 89 E CB 0.179 29.621 29.700 -0.430 0.000 0.755 89 E HN 0.764 nan 8.360 nan 0.000 0.453 90 H N -3.194 115.906 119.070 0.050 0.000 2.932 90 H HA 0.660 5.215 4.556 -0.002 0.000 0.307 90 H C -1.299 173.956 175.328 -0.122 0.000 1.391 90 H CA -0.927 55.109 56.048 -0.020 0.000 1.130 90 H CB 1.013 30.756 29.762 -0.033 0.000 1.836 90 H HN -0.038 nan 8.280 nan 0.000 0.522 91 A N 1.210 123.961 122.820 -0.114 0.000 2.271 91 A HA 0.432 4.751 4.320 -0.003 0.000 0.317 91 A C -0.495 177.035 177.584 -0.091 0.000 1.245 91 A CA -0.700 51.070 52.037 -0.444 0.000 0.857 91 A CB 0.559 18.907 19.000 -1.086 0.000 1.175 91 A HN 0.611 nan 8.150 nan 0.000 0.512 92 E N 1.465 121.699 120.200 0.055 0.000 2.158 92 E HA 0.503 4.851 4.350 -0.003 0.000 0.271 92 E C -1.244 175.405 176.600 0.082 0.000 0.911 92 E CA -0.730 55.697 56.400 0.045 0.000 0.767 92 E CB 2.295 32.023 29.700 0.046 0.000 1.120 92 E HN 0.326 nan 8.360 nan 0.000 0.405 93 V N 3.749 123.717 119.914 0.091 0.000 2.378 93 V HA 0.301 4.419 4.120 -0.003 0.000 0.288 93 V C -0.457 175.800 176.094 0.272 0.000 1.016 93 V CA -0.762 61.643 62.300 0.176 0.000 0.840 93 V CB 1.555 33.476 31.823 0.162 0.000 0.994 93 V HN 0.429 nan 8.190 nan 0.000 0.431 94 V N 6.600 126.680 119.914 0.277 0.000 2.540 94 V HA 0.743 4.862 4.120 -0.003 0.000 0.302 94 V C -0.636 175.689 176.094 0.386 0.000 1.035 94 V CA -0.573 61.878 62.300 0.251 0.000 0.873 94 V CB 1.465 33.383 31.823 0.158 0.000 0.992 94 V HN 0.828 nan 8.190 nan 0.000 0.428 95 F N 0.763 120.794 119.950 0.135 0.000 2.678 95 F HA 0.689 5.215 4.527 -0.001 0.000 0.308 95 F C -0.403 175.463 175.800 0.110 0.000 1.118 95 F CA -0.913 57.149 58.000 0.103 0.000 0.959 95 F CB 1.102 40.141 39.000 0.064 0.000 1.305 95 F HN 0.255 nan 8.300 nan 0.000 0.443 96 T N 2.358 117.022 114.554 0.184 0.000 2.832 96 T HA 0.666 5.014 4.350 -0.003 0.000 0.296 96 T C -0.079 174.713 174.700 0.153 0.000 0.968 96 T CA 0.163 62.316 62.100 0.088 0.000 1.107 96 T CB 0.843 69.758 68.868 0.079 0.000 0.916 96 T HN 0.924 nan 8.240 nan 0.000 0.517 97 A N 3.453 126.286 122.820 0.022 0.000 2.350 97 A HA 0.678 4.997 4.320 -0.003 0.000 0.324 97 A C 0.497 178.031 177.584 -0.082 0.000 1.118 97 A CA -1.044 50.926 52.037 -0.111 0.000 0.783 97 A CB 0.219 18.878 19.000 -0.569 0.000 1.236 97 A HN 0.954 nan 8.150 nan 0.000 0.457 98 N N 0.707 119.444 118.700 0.062 0.000 2.747 98 N HA -0.190 4.549 4.740 -0.003 0.000 0.249 98 N C 0.172 175.689 175.510 0.013 0.000 1.107 98 N CA 1.003 54.063 53.050 0.016 0.000 0.707 98 N CB -0.588 37.804 38.487 -0.157 0.000 1.054 98 N HN 0.827 nan 8.380 nan 0.000 0.555 99 D N -1.485 118.942 120.400 0.046 0.000 2.350 99 D HA 0.027 4.666 4.640 -0.003 0.000 0.213 99 D C 0.135 176.452 176.300 0.029 0.000 1.031 99 D CA 0.310 54.325 54.000 0.026 0.000 0.861 99 D CB 0.163 40.981 40.800 0.029 0.000 0.926 99 D HN 0.230 nan 8.370 nan 0.000 0.520 100 S N 0.141 115.865 115.700 0.040 0.000 2.661 100 S HA 0.557 5.025 4.470 -0.003 0.000 0.245 100 S C 0.532 175.147 174.600 0.025 0.000 1.117 100 S CA -0.174 58.044 58.200 0.030 0.000 1.091 100 S CB 0.947 64.167 63.200 0.033 0.000 0.887 100 S HN 0.707 nan 8.310 nan 0.000 0.491 101 G N 2.932 111.745 108.800 0.022 0.000 2.661 101 G HA2 -0.092 3.867 3.960 -0.003 0.000 0.685 101 G HA3 -0.092 3.867 3.960 -0.003 0.000 0.685 101 G C -3.411 171.506 174.900 0.028 0.000 1.298 101 G CA -1.319 43.792 45.100 0.020 0.000 0.855 101 G HN 0.135 nan 8.290 nan 0.000 0.560 102 P HA 0.355 nan 4.420 nan 0.000 0.268 102 P C -0.283 177.042 177.300 0.043 0.000 1.204 102 P CA 0.213 63.345 63.100 0.053 0.000 0.768 102 P CB 0.737 32.474 31.700 0.063 0.000 0.842 103 R N 2.567 123.105 120.500 0.064 0.000 2.867 103 R HA 0.503 4.841 4.340 -0.003 0.000 0.268 103 R C 0.211 176.451 176.300 -0.099 0.000 1.014 103 R CA -0.990 55.038 56.100 -0.119 0.000 0.946 103 R CB 1.672 31.750 30.300 -0.369 0.000 1.208 103 R HN 0.458 nan 8.270 nan 0.000 0.477 104 R N 1.514 121.886 120.500 -0.212 0.000 2.346 104 R HA 0.409 4.747 4.340 -0.003 0.000 0.311 104 R C -0.705 175.416 176.300 -0.298 0.000 0.983 104 R CA -0.472 55.572 56.100 -0.094 0.000 0.880 104 R CB 0.568 30.847 30.300 -0.036 0.000 1.100 104 R HN 0.523 nan 8.270 nan 0.000 0.453 105 Y N -0.025 120.316 120.300 0.068 0.000 2.376 105 Y HA 0.320 4.868 4.550 -0.002 0.000 0.340 105 Y C 0.243 176.107 175.900 -0.061 0.000 0.965 105 Y CA -0.600 57.498 58.100 -0.003 0.000 1.078 105 Y CB 2.511 40.988 38.460 0.028 0.000 1.193 105 Y HN 0.371 nan 8.280 nan 0.000 0.452 106 T N 5.152 119.725 114.554 0.032 0.000 2.786 106 T HA 0.476 4.825 4.350 -0.003 0.000 0.283 106 T C -0.566 174.102 174.700 -0.053 0.000 0.992 106 T CA -0.547 61.540 62.100 -0.022 0.000 0.954 106 T CB 0.505 69.353 68.868 -0.034 0.000 0.934 106 T HN 0.280 nan 8.240 nan 0.000 0.440 107 I N 3.438 123.963 120.570 -0.075 0.000 2.307 107 I HA 0.505 4.673 4.170 -0.003 0.000 0.289 107 I C 0.486 176.562 176.117 -0.070 0.000 1.021 107 I CA -0.841 60.404 61.300 -0.092 0.000 1.224 107 I CB 0.441 38.386 38.000 -0.092 0.000 1.376 107 I HN 0.652 nan 8.210 nan 0.000 0.470 108 A N 5.773 128.562 122.820 -0.052 0.000 2.305 108 A HA 0.891 5.210 4.320 -0.003 0.000 0.322 108 A C -0.188 177.383 177.584 -0.022 0.000 1.187 108 A CA -0.461 51.551 52.037 -0.042 0.000 0.825 108 A CB 1.188 20.171 19.000 -0.028 0.000 1.164 108 A HN 0.796 nan 8.150 nan 0.000 0.498 109 A N 1.680 124.481 122.820 -0.031 0.000 2.393 109 A HA 0.676 4.995 4.320 -0.003 0.000 0.306 109 A C -1.213 176.376 177.584 0.009 0.000 1.050 109 A CA -0.439 51.597 52.037 -0.002 0.000 0.724 109 A CB 1.168 20.135 19.000 -0.055 0.000 1.248 109 A HN 1.536 nan 8.150 nan 0.000 0.424 110 L N 3.095 124.363 121.223 0.075 0.000 2.305 110 L HA 0.701 5.039 4.340 -0.003 0.000 0.284 110 L C -1.298 175.679 176.870 0.178 0.000 1.013 110 L CA -0.229 54.667 54.840 0.094 0.000 0.819 110 L CB 0.984 43.097 42.059 0.091 0.000 1.227 110 L HN 0.614 nan 8.230 nan 0.000 0.417 111 L N 4.500 125.845 121.223 0.202 0.000 2.322 111 L HA 0.703 5.042 4.340 -0.003 0.000 0.281 111 L C -0.168 177.050 176.870 0.581 0.000 1.014 111 L CA -0.385 54.691 54.840 0.394 0.000 0.815 111 L CB 1.760 44.011 42.059 0.320 0.000 1.247 111 L HN 0.631 nan 8.230 nan 0.000 0.421 112 S N 1.901 117.909 115.700 0.513 0.000 2.599 112 S HA 0.437 4.906 4.470 -0.003 0.000 0.287 112 S C -2.090 172.455 174.600 -0.093 0.000 1.105 112 S CA -0.978 57.367 58.200 0.242 0.000 0.899 112 S CB 2.450 65.739 63.200 0.148 0.000 1.100 112 S HN 0.354 nan 8.310 nan 0.000 0.482 113 P HA -0.072 nan 4.420 nan 0.000 0.216 113 P C 0.101 177.293 177.300 -0.181 0.000 1.150 113 P CA 1.387 64.033 63.100 -0.757 0.000 0.843 113 P CB 0.055 31.434 31.700 -0.535 0.000 0.787 114 Y N -2.048 118.189 120.300 -0.103 0.000 2.584 114 Y HA 0.446 4.995 4.550 -0.002 0.000 0.254 114 Y C 0.612 176.568 175.900 0.093 0.000 1.177 114 Y CA -0.081 58.004 58.100 -0.024 0.000 1.216 114 Y CB 0.527 38.904 38.460 -0.138 0.000 1.172 114 Y HN -0.182 nan 8.280 nan 0.000 0.529 115 S N 0.155 116.032 115.700 0.294 0.000 2.535 115 S HA 0.624 5.092 4.470 -0.003 0.000 0.272 115 S C -1.678 173.077 174.600 0.258 0.000 1.149 115 S CA -0.511 57.820 58.200 0.219 0.000 0.888 115 S CB 0.651 63.913 63.200 0.104 0.000 1.110 115 S HN 0.194 nan 8.310 nan 0.000 0.463 116 Y N 0.587 120.931 120.300 0.073 0.000 2.588 116 Y HA 0.852 5.400 4.550 -0.003 0.000 0.343 116 Y C -0.601 175.308 175.900 0.015 0.000 1.065 116 Y CA -0.881 57.248 58.100 0.048 0.000 1.038 116 Y CB 1.049 39.521 38.460 0.021 0.000 1.297 116 Y HN 0.643 nan 8.280 nan 0.000 0.467 117 S N 0.652 116.484 115.700 0.220 0.000 2.599 117 S HA 0.832 5.300 4.470 -0.003 0.000 0.294 117 S C -1.031 173.687 174.600 0.197 0.000 1.094 117 S CA -0.555 57.721 58.200 0.127 0.000 0.931 117 S CB 1.957 65.191 63.200 0.057 0.000 1.093 117 S HN 1.108 nan 8.310 nan 0.000 0.488 118 T N 0.931 115.570 114.554 0.142 0.000 2.952 118 T HA 0.697 5.045 4.350 -0.003 0.000 0.305 118 T C -1.394 173.336 174.700 0.050 0.000 1.064 118 T CA -0.241 61.922 62.100 0.104 0.000 1.008 118 T CB 1.629 70.575 68.868 0.131 0.000 1.078 118 T HN 0.792 nan 8.240 nan 0.000 0.459 119 T N 2.987 117.552 114.554 0.018 0.000 2.886 119 T HA 0.765 5.113 4.350 -0.003 0.000 0.292 119 T C -0.748 173.933 174.700 -0.031 0.000 1.012 119 T CA -0.620 61.479 62.100 -0.001 0.000 0.982 119 T CB 1.566 70.435 68.868 0.001 0.000 1.018 119 T HN 0.887 nan 8.240 nan 0.000 0.451 120 A N 2.321 125.115 122.820 -0.043 0.000 2.304 120 A HA 0.776 5.094 4.320 -0.003 0.000 0.323 120 A C -0.546 177.013 177.584 -0.043 0.000 1.195 120 A CA -0.613 51.383 52.037 -0.070 0.000 0.826 120 A CB 0.734 19.666 19.000 -0.114 0.000 1.184 120 A HN 0.677 nan 8.150 nan 0.000 0.496 121 V N 3.353 123.240 119.914 -0.046 0.000 2.357 121 V HA 0.447 4.565 4.120 -0.003 0.000 0.284 121 V C -0.475 175.571 176.094 -0.081 0.000 1.018 121 V CA -0.428 61.843 62.300 -0.049 0.000 0.841 121 V CB 1.317 33.117 31.823 -0.039 0.000 0.991 121 V HN 0.629 nan 8.190 nan 0.000 0.437 122 V N 4.519 124.367 119.914 -0.111 0.000 2.444 122 V HA 0.705 4.823 4.120 -0.003 0.000 0.294 122 V C 0.200 176.181 176.094 -0.188 0.000 1.022 122 V CA -0.338 61.821 62.300 -0.236 0.000 0.850 122 V CB 2.091 33.774 31.823 -0.233 0.000 0.992 122 V HN 1.008 nan 8.190 nan 0.000 0.426 123 T N 0.971 115.399 114.554 -0.211 0.000 2.916 123 T HA 0.642 4.991 4.350 -0.003 0.000 0.292 123 T C -0.555 174.066 174.700 -0.132 0.000 1.055 123 T CA -0.770 61.252 62.100 -0.130 0.000 1.009 123 T CB 2.446 71.264 68.868 -0.083 0.000 1.118 123 T HN 0.484 nan 8.240 nan 0.000 0.497 124 N N 0.000 118.652 118.700 -0.080 0.000 1.763 124 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 124 N CA 0.000 53.015 53.050 -0.059 0.000 0.885 124 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667