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 2g9k_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 0.000 175.018 174.990 0.047 0.000 1.270 10 C CA 0.000 59.039 59.018 0.035 0.000 1.963 10 C CB 0.000 27.768 27.740 0.047 0.000 2.134 11 P HA 0.146 nan 4.420 nan 0.000 0.236 11 P C -0.057 177.289 177.300 0.077 0.000 1.177 11 P CA 0.443 63.621 63.100 0.130 0.000 0.773 11 P CB 0.422 32.296 31.700 0.290 0.000 0.878 12 L N 0.046 121.211 121.223 -0.097 0.000 2.491 12 L HA 0.564 4.903 4.340 -0.001 0.000 0.267 12 L C -1.143 175.673 176.870 -0.089 0.000 0.971 12 L CA -0.709 54.046 54.840 -0.142 0.000 0.857 12 L CB 1.812 43.584 42.059 -0.479 0.000 1.226 12 L HN -0.221 nan 8.230 nan 0.000 0.408 13 M N 4.903 124.472 119.600 -0.052 0.000 2.530 13 M HA 0.688 5.168 4.480 -0.001 0.000 0.307 13 M C -1.813 174.412 176.300 -0.126 0.000 1.161 13 M CA -0.654 54.581 55.300 -0.108 0.000 0.903 13 M CB 2.383 34.941 32.600 -0.070 0.000 1.711 13 M HN 0.353 nan 8.290 nan 0.000 0.451 14 V N 3.569 123.372 119.914 -0.186 0.000 2.588 14 V HA 0.543 4.663 4.120 -0.001 0.000 0.304 14 V C -0.784 175.202 176.094 -0.180 0.000 1.042 14 V CA -0.830 61.379 62.300 -0.153 0.000 0.877 14 V CB 2.137 33.879 31.823 -0.135 0.000 0.996 14 V HN 0.854 nan 8.190 nan 0.000 0.425 15 K N 3.423 123.742 120.400 -0.135 0.000 2.397 15 K HA 0.830 5.150 4.320 -0.001 0.000 0.253 15 K C -1.850 174.683 176.600 -0.112 0.000 0.932 15 K CA -0.477 55.735 56.287 -0.125 0.000 0.795 15 K CB 2.189 34.635 32.500 -0.090 0.000 1.159 15 K HN 0.470 nan 8.250 nan 0.000 0.424 16 V N 5.592 125.428 119.914 -0.130 0.000 2.577 16 V HA 0.466 4.585 4.120 -0.001 0.000 0.303 16 V C -0.705 175.303 176.094 -0.143 0.000 1.042 16 V CA -0.851 61.357 62.300 -0.153 0.000 0.872 16 V CB 1.425 33.110 31.823 -0.231 0.000 0.998 16 V HN 0.713 nan 8.190 nan 0.000 0.423 17 L N 3.055 124.219 121.223 -0.097 0.000 2.333 17 L HA 0.680 5.020 4.340 -0.001 0.000 0.269 17 L C -0.736 176.116 176.870 -0.031 0.000 1.010 17 L CA -0.601 54.206 54.840 -0.054 0.000 0.818 17 L CB 2.230 44.287 42.059 -0.004 0.000 1.306 17 L HN 0.574 nan 8.230 nan 0.000 0.430 18 D N 0.992 121.404 120.400 0.020 0.000 2.349 18 D HA 0.367 5.007 4.640 -0.001 0.000 0.232 18 D C 0.331 176.753 176.300 0.203 0.000 1.071 18 D CA -0.385 53.697 54.000 0.136 0.000 0.832 18 D CB 2.223 43.113 40.800 0.149 0.000 1.086 18 D HN 0.591 nan 8.370 nan 0.000 0.504 19 A N 3.277 126.258 122.820 0.269 0.000 2.169 19 A HA 0.050 4.370 4.320 -0.001 0.000 0.212 19 A C 1.827 179.531 177.584 0.201 0.000 1.153 19 A CA 0.407 52.565 52.037 0.201 0.000 0.756 19 A CB 0.158 19.265 19.000 0.179 0.000 0.813 19 A HN 0.478 nan 8.150 nan 0.000 0.471 20 V N -0.513 119.577 119.914 0.293 0.000 2.599 20 V HA -0.053 4.066 4.120 -0.001 0.000 0.245 20 V C 2.304 178.510 176.094 0.186 0.000 1.046 20 V CA 1.519 63.960 62.300 0.236 0.000 1.065 20 V CB -0.480 31.535 31.823 0.320 0.000 0.703 20 V HN 0.516 nan 8.190 nan 0.000 0.464 21 R N -0.023 120.599 120.500 0.204 0.000 2.308 21 R HA 0.278 4.617 4.340 -0.001 0.000 0.202 21 R C 1.347 177.709 176.300 0.104 0.000 0.898 21 R CA 0.623 56.807 56.100 0.140 0.000 1.046 21 R CB 0.413 30.798 30.300 0.141 0.000 1.026 21 R HN 0.506 nan 8.270 nan 0.000 0.512 22 G N 2.369 111.232 108.800 0.106 0.000 2.333 22 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.296 22 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.296 22 G C -0.161 174.776 174.900 0.061 0.000 1.059 22 G CA 0.657 45.803 45.100 0.076 0.000 1.050 22 G HN 0.455 nan 8.290 nan 0.000 0.508 23 S N -1.510 114.229 115.700 0.065 0.000 2.596 23 S HA 0.876 5.346 4.470 -0.001 0.000 0.270 23 S C -3.135 171.482 174.600 0.029 0.000 1.155 23 S CA -1.286 56.942 58.200 0.046 0.000 0.827 23 S CB 2.883 66.116 63.200 0.055 0.000 1.130 23 S HN 0.134 nan 8.310 nan 0.000 0.467 24 P HA 0.367 nan 4.420 nan 0.000 0.269 24 P C -0.932 176.342 177.300 -0.043 0.000 1.215 24 P CA -0.159 62.925 63.100 -0.026 0.000 0.780 24 P CB 0.227 31.912 31.700 -0.025 0.000 0.898 25 A N 3.793 126.526 122.820 -0.145 0.000 2.316 25 A HA 0.424 4.744 4.320 -0.001 0.000 0.311 25 A C 0.127 177.588 177.584 -0.205 0.000 1.339 25 A CA -0.498 51.357 52.037 -0.303 0.000 0.960 25 A CB -0.843 17.707 19.000 -0.750 0.000 1.152 25 A HN 0.443 nan 8.150 nan 0.000 0.547 26 I N 2.099 122.661 120.570 -0.014 0.000 2.440 26 I HA 0.209 4.378 4.170 -0.001 0.000 0.294 26 I C 0.627 176.761 176.117 0.029 0.000 0.995 26 I CA -0.511 60.789 61.300 -0.001 0.000 1.306 26 I CB 0.832 38.848 38.000 0.028 0.000 1.407 26 I HN 0.755 nan 8.210 nan 0.000 0.501 27 N N 2.317 121.008 118.700 -0.015 0.000 2.741 27 N HA -0.137 4.602 4.740 -0.001 0.000 0.250 27 N C -0.734 174.775 175.510 -0.003 0.000 1.115 27 N CA 0.298 53.345 53.050 -0.004 0.000 0.724 27 N CB -0.674 37.824 38.487 0.019 0.000 1.090 27 N HN 0.271 nan 8.380 nan 0.000 0.558 28 V N 0.956 120.826 119.914 -0.073 0.000 2.488 28 V HA 0.474 4.594 4.120 -0.001 0.000 0.277 28 V C 1.072 177.114 176.094 -0.088 0.000 1.046 28 V CA -0.430 61.805 62.300 -0.108 0.000 0.986 28 V CB 1.407 33.067 31.823 -0.273 0.000 0.989 28 V HN 0.333 nan 8.190 nan 0.000 0.475 29 A N 5.445 128.241 122.820 -0.041 0.000 2.401 29 A HA 0.643 4.962 4.320 -0.001 0.000 0.259 29 A C -0.385 177.169 177.584 -0.050 0.000 1.103 29 A CA -0.223 51.788 52.037 -0.045 0.000 0.789 29 A CB 0.553 19.584 19.000 0.051 0.000 1.035 29 A HN 0.712 nan 8.150 nan 0.000 0.491 30 V N 3.689 123.512 119.914 -0.152 0.000 2.577 30 V HA 0.374 4.494 4.120 -0.001 0.000 0.303 30 V C -1.059 174.872 176.094 -0.271 0.000 1.042 30 V CA -0.506 61.720 62.300 -0.123 0.000 0.872 30 V CB 1.705 33.447 31.823 -0.135 0.000 0.998 30 V HN 1.012 nan 8.190 nan 0.000 0.423 31 H N 2.063 121.050 119.070 -0.138 0.000 2.495 31 H HA 0.766 5.322 4.556 0.000 0.000 0.348 31 H C -0.620 174.507 175.328 -0.334 0.000 1.113 31 H CA -0.519 55.365 56.048 -0.274 0.000 1.195 31 H CB 2.104 31.696 29.762 -0.282 0.000 1.521 31 H HN 0.440 nan 8.280 nan 0.000 0.509 32 V N 4.109 123.831 119.914 -0.320 0.000 2.628 32 V HA 0.442 4.562 4.120 -0.001 0.000 0.306 32 V C -0.753 175.141 176.094 -0.332 0.000 1.045 32 V CA -0.713 61.499 62.300 -0.148 0.000 0.905 32 V CB 1.048 32.938 31.823 0.110 0.000 0.997 32 V HN 0.552 nan 8.190 nan 0.000 0.436 33 F N 2.416 122.442 119.950 0.127 0.000 2.577 33 F HA 0.712 5.240 4.527 0.001 0.000 0.318 33 F C 0.113 176.021 175.800 0.179 0.000 1.065 33 F CA -0.768 57.334 58.000 0.169 0.000 0.929 33 F CB 2.039 41.052 39.000 0.021 0.000 1.237 33 F HN 0.295 nan 8.300 nan 0.000 0.468 34 R N 2.006 122.727 120.500 0.370 0.000 2.534 34 R HA 0.355 4.695 4.340 -0.001 0.000 0.301 34 R C -0.891 175.446 176.300 0.061 0.000 0.961 34 R CA -0.890 55.163 56.100 -0.078 0.000 0.871 34 R CB 1.509 31.599 30.300 -0.351 0.000 1.170 34 R HN 0.704 nan 8.270 nan 0.000 0.446 35 K N 2.912 123.188 120.400 -0.206 0.000 2.383 35 K HA 0.200 4.520 4.320 -0.001 0.000 0.286 35 K C -0.593 175.810 176.600 -0.329 0.000 1.051 35 K CA -0.025 55.935 56.287 -0.545 0.000 0.974 35 K CB 0.888 32.878 32.500 -0.850 0.000 0.968 35 K HN 0.657 nan 8.250 nan 0.000 0.475 36 A N 3.364 126.031 122.820 -0.255 0.000 2.257 36 A HA 0.445 4.764 4.320 -0.001 0.000 0.289 36 A C 1.005 178.495 177.584 -0.158 0.000 1.095 36 A CA 0.188 52.135 52.037 -0.150 0.000 0.836 36 A CB 0.602 19.554 19.000 -0.080 0.000 1.111 36 A HN 0.905 nan 8.150 nan 0.000 0.497 37 A N -0.549 122.208 122.820 -0.105 0.000 2.285 37 A HA -0.075 4.245 4.320 -0.001 0.000 0.214 37 A C 0.860 178.386 177.584 -0.098 0.000 1.188 37 A CA 2.130 54.112 52.037 -0.093 0.000 0.707 37 A CB -0.900 18.064 19.000 -0.060 0.000 0.771 37 A HN 0.855 nan 8.150 nan 0.000 0.488 38 D N -3.825 116.507 120.400 -0.114 0.000 2.498 38 D HA 0.143 4.782 4.640 -0.001 0.000 0.223 38 D C -0.033 176.178 176.300 -0.148 0.000 1.125 38 D CA 0.254 54.189 54.000 -0.108 0.000 0.835 38 D CB 0.237 40.988 40.800 -0.081 0.000 1.086 38 D HN 0.210 nan 8.370 nan 0.000 0.510 39 D N -0.255 120.014 120.400 -0.217 0.000 3.062 39 D HA -0.107 4.533 4.640 -0.001 0.000 0.216 39 D C -0.734 175.357 176.300 -0.349 0.000 1.097 39 D CA 0.603 54.413 54.000 -0.315 0.000 0.858 39 D CB -1.507 39.147 40.800 -0.243 0.000 1.092 39 D HN 0.246 nan 8.370 nan 0.000 0.438 40 T N 0.087 114.467 114.554 -0.290 0.000 2.859 40 T HA 0.374 4.723 4.350 -0.001 0.000 0.281 40 T C 0.060 174.605 174.700 -0.258 0.000 1.005 40 T CA -0.288 61.681 62.100 -0.218 0.000 1.025 40 T CB 0.966 69.783 68.868 -0.085 0.000 0.977 40 T HN 0.043 nan 8.240 nan 0.000 0.458 41 W N 3.714 124.970 121.300 -0.073 0.000 2.437 41 W HA 0.296 4.955 4.660 -0.002 0.000 0.312 41 W C 0.747 177.313 176.519 0.079 0.000 1.242 41 W CA -0.793 56.523 57.345 -0.048 0.000 1.340 41 W CB 0.198 29.524 29.460 -0.224 0.000 1.327 41 W HN 0.629 nan 8.180 nan 0.000 0.476 42 E N 4.438 124.856 120.200 0.363 0.000 2.266 42 E HA 0.409 4.758 4.350 -0.001 0.000 0.277 42 E C -2.444 174.444 176.600 0.480 0.000 1.018 42 E CA -2.544 54.062 56.400 0.344 0.000 0.840 42 E CB 0.711 30.528 29.700 0.195 0.000 1.082 42 E HN 0.044 nan 8.360 nan 0.000 0.395 43 P HA -0.076 nan 4.420 nan 0.000 0.265 43 P C -1.073 176.330 177.300 0.171 0.000 1.193 43 P CA 0.203 63.405 63.100 0.171 0.000 0.765 43 P CB 0.248 32.014 31.700 0.110 0.000 0.823 44 F N 2.767 122.663 119.950 -0.089 0.000 2.581 44 F HA 0.592 5.118 4.527 -0.001 0.000 0.278 44 F C -0.021 175.750 175.800 -0.048 0.000 1.000 44 F CA 0.542 58.546 58.000 0.007 0.000 1.230 44 F CB 0.447 39.525 39.000 0.129 0.000 1.008 44 F HN 0.403 nan 8.300 nan 0.000 0.695 45 A N -0.185 122.561 122.820 -0.122 0.000 2.597 45 A HA 0.642 4.961 4.320 -0.001 0.000 0.292 45 A C -1.122 176.332 177.584 -0.216 0.000 1.057 45 A CA 0.065 51.969 52.037 -0.222 0.000 0.674 45 A CB 0.556 19.422 19.000 -0.223 0.000 1.278 45 A HN 0.547 nan 8.150 nan 0.000 0.416 46 S N -0.532 115.020 115.700 -0.246 0.000 2.625 46 S HA 0.995 5.464 4.470 -0.001 0.000 0.271 46 S C -0.176 174.253 174.600 -0.285 0.000 1.161 46 S CA -0.018 57.968 58.200 -0.357 0.000 0.820 46 S CB 1.288 64.160 63.200 -0.547 0.000 1.137 46 S HN 2.700 nan 8.310 nan 0.000 0.470 47 G N 0.189 108.803 108.800 -0.310 0.000 2.342 47 G HA2 0.562 4.521 3.960 -0.001 0.000 0.297 47 G HA3 0.562 4.521 3.960 -0.001 0.000 0.297 47 G C -2.342 172.445 174.900 -0.189 0.000 1.313 47 G CA -0.881 44.095 45.100 -0.206 0.000 0.830 47 G HN 0.739 nan 8.290 nan 0.000 0.506 48 K N 0.315 120.635 120.400 -0.133 0.000 2.422 48 K HA 0.621 4.940 4.320 -0.001 0.000 0.251 48 K C 0.153 176.693 176.600 -0.101 0.000 0.933 48 K CA -0.626 55.596 56.287 -0.108 0.000 0.798 48 K CB 2.077 34.532 32.500 -0.076 0.000 1.238 48 K HN 0.833 nan 8.250 nan 0.000 0.428 49 T N -0.594 113.894 114.554 -0.110 0.000 2.932 49 T HA 0.087 4.437 4.350 -0.001 0.000 0.312 49 T C 0.727 175.383 174.700 -0.074 0.000 1.071 49 T CA -0.635 61.398 62.100 -0.112 0.000 1.128 49 T CB 0.812 69.596 68.868 -0.140 0.000 0.984 49 T HN 0.551 nan 8.240 nan 0.000 0.549 50 S N 1.661 117.325 115.700 -0.060 0.000 2.646 50 S HA 0.262 4.732 4.470 -0.001 0.000 0.273 50 S C 1.185 175.770 174.600 -0.024 0.000 1.168 50 S CA -0.901 57.282 58.200 -0.028 0.000 1.013 50 S CB 0.482 63.681 63.200 -0.002 0.000 1.098 50 S HN 0.730 nan 8.310 nan 0.000 0.544 51 E N 0.999 121.193 120.200 -0.010 0.000 2.209 51 E HA -0.110 4.240 4.350 -0.001 0.000 0.196 51 E C 1.996 178.592 176.600 -0.006 0.000 0.993 51 E CA 1.548 57.946 56.400 -0.005 0.000 0.819 51 E CB -0.625 29.075 29.700 0.001 0.000 0.745 51 E HN 0.775 nan 8.360 nan 0.000 0.477 52 S N -0.998 114.699 115.700 -0.004 0.000 2.593 52 S HA 0.254 4.724 4.470 -0.001 0.000 0.217 52 S C 1.489 176.073 174.600 -0.028 0.000 0.966 52 S CA 0.497 58.694 58.200 -0.004 0.000 0.914 52 S CB 0.283 63.493 63.200 0.017 0.000 0.776 52 S HN 0.285 nan 8.310 nan 0.000 0.523 53 G N 0.550 109.320 108.800 -0.051 0.000 2.148 53 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.254 53 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.254 53 G C -0.300 174.530 174.900 -0.118 0.000 0.981 53 G CA 0.267 45.312 45.100 -0.092 0.000 0.670 53 G HN 0.627 nan 8.290 nan 0.000 0.528 54 E N -0.996 119.136 120.200 -0.113 0.000 2.212 54 E HA 0.713 5.062 4.350 -0.001 0.000 0.270 54 E C -0.814 175.634 176.600 -0.254 0.000 0.956 54 E CA -1.070 55.203 56.400 -0.211 0.000 0.825 54 E CB 2.175 31.752 29.700 -0.205 0.000 1.167 54 E HN 0.180 nan 8.360 nan 0.000 0.400 55 L N 2.582 123.577 121.223 -0.380 0.000 2.404 55 L HA 0.382 4.721 4.340 -0.001 0.000 0.272 55 L C -1.592 175.028 176.870 -0.417 0.000 0.980 55 L CA -0.221 54.441 54.840 -0.296 0.000 0.836 55 L CB 0.797 42.735 42.059 -0.202 0.000 1.238 55 L HN 0.587 nan 8.230 nan 0.000 0.408 56 H N 2.568 121.598 119.070 -0.067 0.000 2.737 56 H HA 0.744 5.300 4.556 -0.001 0.000 0.358 56 H C 0.729 176.013 175.328 -0.073 0.000 1.187 56 H CA -0.262 55.747 56.048 -0.064 0.000 1.221 56 H CB 1.819 31.550 29.762 -0.051 0.000 1.799 56 H HN 0.764 nan 8.280 nan 0.000 0.568 57 G N 0.379 109.222 108.800 0.072 0.000 2.176 57 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.252 57 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.252 57 G C 0.720 175.588 174.900 -0.053 0.000 1.024 57 G CA 0.540 45.640 45.100 0.001 0.000 0.755 57 G HN 0.514 nan 8.290 nan 0.000 0.507 58 L N -1.194 119.983 121.223 -0.077 0.000 2.109 58 L HA 0.212 4.552 4.340 -0.001 0.000 0.207 58 L C 1.697 178.480 176.870 -0.146 0.000 1.086 58 L CA 1.944 56.714 54.840 -0.115 0.000 0.760 58 L CB 0.047 42.040 42.059 -0.110 0.000 0.910 58 L HN 0.491 nan 8.230 nan 0.000 0.437 59 T N -2.295 112.187 114.554 -0.119 0.000 2.665 59 T HA 0.392 4.742 4.350 -0.001 0.000 0.303 59 T C -0.970 173.711 174.700 -0.031 0.000 1.334 59 T CA -0.219 61.821 62.100 -0.101 0.000 1.011 59 T CB 1.627 70.484 68.868 -0.018 0.000 1.573 59 T HN 0.143 nan 8.240 nan 0.000 0.492 60 T N -0.812 113.767 114.554 0.041 0.000 2.930 60 T HA 0.559 4.908 4.350 -0.001 0.000 0.290 60 T C 0.888 175.692 174.700 0.174 0.000 1.052 60 T CA -0.663 61.483 62.100 0.077 0.000 1.017 60 T CB 1.699 70.600 68.868 0.055 0.000 1.137 60 T HN 0.634 nan 8.240 nan 0.000 0.511 61 E N 0.226 120.522 120.200 0.161 0.000 2.118 61 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 61 E C 1.889 178.608 176.600 0.198 0.000 0.992 61 E CA 1.543 58.068 56.400 0.208 0.000 0.804 61 E CB 0.015 29.799 29.700 0.140 0.000 0.741 61 E HN 0.905 nan 8.360 nan 0.000 0.458 62 E N 0.794 121.082 120.200 0.146 0.000 2.110 62 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 62 E C 1.740 178.441 176.600 0.168 0.000 0.988 62 E CA 1.105 57.581 56.400 0.126 0.000 0.804 62 E CB 0.157 29.908 29.700 0.085 0.000 0.745 62 E HN -0.004 nan 8.360 nan 0.000 0.458 63 E N -0.243 120.084 120.200 0.212 0.000 2.250 63 E HA 0.013 4.363 4.350 -0.001 0.000 0.192 63 E C -0.180 176.721 176.600 0.501 0.000 0.986 63 E CA 0.089 56.656 56.400 0.277 0.000 0.849 63 E CB -0.077 29.730 29.700 0.179 0.000 0.797 63 E HN 0.210 nan 8.360 nan 0.000 0.482 64 F N 2.468 122.585 119.950 0.279 0.000 2.661 64 F HA 0.156 4.682 4.527 -0.001 0.000 0.356 64 F C 0.267 176.164 175.800 0.162 0.000 1.244 64 F CA -1.437 56.709 58.000 0.244 0.000 1.290 64 F CB -0.713 38.371 39.000 0.141 0.000 1.677 64 F HN -0.308 nan 8.300 nan 0.000 0.649 65 V N 0.771 120.796 119.914 0.185 0.000 3.441 65 V HA 0.367 4.487 4.120 -0.001 0.000 0.300 65 V C 0.489 176.552 176.094 -0.051 0.000 1.062 65 V CA -1.176 61.151 62.300 0.044 0.000 1.064 65 V CB 0.432 32.309 31.823 0.091 0.000 1.197 65 V HN 0.424 nan 8.190 nan 0.000 0.451 66 E N 0.651 120.822 120.200 -0.049 0.000 2.442 66 E HA 0.469 4.818 4.350 -0.001 0.000 0.262 66 E C 0.316 176.890 176.600 -0.043 0.000 1.004 66 E CA 0.927 57.295 56.400 -0.054 0.000 0.928 66 E CB 0.518 30.195 29.700 -0.037 0.000 0.937 66 E HN 1.182 nan 8.360 nan 0.000 0.446 67 G N 1.421 110.192 108.800 -0.048 0.000 2.327 67 G HA2 0.238 4.198 3.960 -0.001 0.000 0.291 67 G HA3 0.238 4.198 3.960 -0.001 0.000 0.291 67 G C -1.455 173.318 174.900 -0.213 0.000 1.290 67 G CA -1.071 43.912 45.100 -0.194 0.000 0.857 67 G HN 0.383 nan 8.290 nan 0.000 0.520 68 I N 0.698 121.063 120.570 -0.343 0.000 2.354 68 I HA 0.513 4.682 4.170 -0.001 0.000 0.292 68 I C -0.917 175.009 176.117 -0.319 0.000 0.989 68 I CA -0.667 60.502 61.300 -0.219 0.000 1.188 68 I CB 1.394 39.323 38.000 -0.119 0.000 1.342 68 I HN 0.405 nan 8.210 nan 0.000 0.457 69 Y N 4.774 124.878 120.300 -0.326 0.000 2.509 69 Y HA 0.511 5.061 4.550 -0.000 0.000 0.341 69 Y C -0.057 175.657 175.900 -0.311 0.000 1.038 69 Y CA -0.876 57.031 58.100 -0.321 0.000 1.089 69 Y CB 1.889 39.934 38.460 -0.692 0.000 1.241 69 Y HN 0.373 nan 8.280 nan 0.000 0.468 70 K N 1.939 122.265 120.400 -0.123 0.000 2.413 70 K HA 0.676 4.996 4.320 -0.001 0.000 0.257 70 K C -2.035 174.565 176.600 -0.001 0.000 0.946 70 K CA -0.570 55.556 56.287 -0.269 0.000 0.823 70 K CB 1.321 33.237 32.500 -0.974 0.000 1.109 70 K HN 0.539 nan 8.250 nan 0.000 0.427 71 V N 4.306 124.270 119.914 0.084 0.000 2.350 71 V HA 0.244 4.364 4.120 -0.001 0.000 0.276 71 V C -0.317 175.794 176.094 0.028 0.000 1.028 71 V CA -0.598 61.757 62.300 0.092 0.000 0.860 71 V CB 1.179 33.086 31.823 0.140 0.000 0.990 71 V HN 0.825 nan 8.190 nan 0.000 0.453 72 E N 5.846 126.063 120.200 0.028 0.000 2.145 72 E HA 0.549 4.899 4.350 -0.001 0.000 0.270 72 E C -1.320 175.267 176.600 -0.022 0.000 0.906 72 E CA -0.655 55.719 56.400 -0.042 0.000 0.761 72 E CB 1.452 31.103 29.700 -0.083 0.000 1.116 72 E HN 0.660 nan 8.360 nan 0.000 0.408 73 I N 3.953 124.491 120.570 -0.054 0.000 2.339 73 I HA 0.163 4.333 4.170 -0.001 0.000 0.290 73 I C -0.507 175.603 176.117 -0.012 0.000 0.994 73 I CA -0.844 60.420 61.300 -0.061 0.000 1.191 73 I CB 1.478 39.397 38.000 -0.134 0.000 1.343 73 I HN 0.443 nan 8.210 nan 0.000 0.458 74 D N 5.314 125.728 120.400 0.024 0.000 2.608 74 D HA 0.028 4.667 4.640 -0.001 0.000 0.224 74 D C 1.616 177.953 176.300 0.061 0.000 1.123 74 D CA 0.103 54.151 54.000 0.080 0.000 1.030 74 D CB 0.635 41.497 40.800 0.103 0.000 1.093 74 D HN 0.626 nan 8.370 nan 0.000 0.497 75 T N -1.765 112.829 114.554 0.066 0.000 2.951 75 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 75 T C 1.749 176.586 174.700 0.228 0.000 1.073 75 T CA 0.602 62.754 62.100 0.087 0.000 1.134 75 T CB 0.286 69.241 68.868 0.146 0.000 0.884 75 T HN 0.194 nan 8.240 nan 0.000 0.479 76 K N 1.229 121.757 120.400 0.213 0.000 2.002 76 K HA -0.097 4.223 4.320 -0.001 0.000 0.209 76 K C 2.557 179.265 176.600 0.179 0.000 1.048 76 K CA 1.610 58.026 56.287 0.215 0.000 0.930 76 K CB -0.367 32.204 32.500 0.118 0.000 0.714 76 K HN 0.337 nan 8.250 nan 0.000 0.438 77 S N 0.066 115.842 115.700 0.126 0.000 2.370 77 S HA -0.186 4.283 4.470 -0.001 0.000 0.226 77 S C 1.604 176.248 174.600 0.072 0.000 1.033 77 S CA 1.343 59.596 58.200 0.089 0.000 1.011 77 S CB -0.532 62.713 63.200 0.075 0.000 0.852 77 S HN 0.421 nan 8.310 nan 0.000 0.457 78 Y N 0.924 121.175 120.300 -0.081 0.000 2.097 78 Y HA -0.233 4.317 4.550 -0.001 0.000 0.282 78 Y C 1.898 177.682 175.900 -0.193 0.000 1.152 78 Y CA 1.465 59.432 58.100 -0.222 0.000 1.136 78 Y CB -0.605 37.598 38.460 -0.430 0.000 0.975 78 Y HN 0.292 nan 8.280 nan 0.000 0.498 79 W N 0.638 121.954 121.300 0.026 0.000 2.418 79 W HA -0.082 4.577 4.660 -0.002 0.000 0.292 79 W C 2.410 178.883 176.519 -0.076 0.000 1.213 79 W CA 0.967 58.277 57.345 -0.058 0.000 1.283 79 W CB -0.142 29.360 29.460 0.070 0.000 1.119 79 W HN -0.112 nan 8.180 nan 0.000 0.542 80 K N 0.249 120.753 120.400 0.175 0.000 2.057 80 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 80 K C 2.199 178.817 176.600 0.030 0.000 1.049 80 K CA 1.439 57.783 56.287 0.095 0.000 0.931 80 K CB -0.589 31.956 32.500 0.075 0.000 0.714 80 K HN 0.112 nan 8.250 nan 0.000 0.440 81 A N 1.085 123.888 122.820 -0.028 0.000 2.125 81 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 81 A C 1.813 179.346 177.584 -0.084 0.000 1.156 81 A CA 1.095 53.093 52.037 -0.065 0.000 0.671 81 A CB -0.366 18.574 19.000 -0.100 0.000 0.794 81 A HN 0.187 nan 8.150 nan 0.000 0.459 82 L N -1.638 119.530 121.223 -0.092 0.000 2.607 82 L HA 0.242 4.581 4.340 -0.001 0.000 0.228 82 L C 1.574 178.466 176.870 0.037 0.000 1.123 82 L CA 0.469 55.281 54.840 -0.047 0.000 0.890 82 L CB -0.070 41.949 42.059 -0.067 0.000 1.103 82 L HN 0.536 nan 8.230 nan 0.000 0.468 83 G N 1.137 109.965 108.800 0.047 0.000 2.143 83 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.249 83 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.249 83 G C 0.094 175.039 174.900 0.075 0.000 0.981 83 G CA -0.105 45.027 45.100 0.053 0.000 0.665 83 G HN 0.294 nan 8.290 nan 0.000 0.528 84 I N 1.066 121.708 120.570 0.120 0.000 2.412 84 I HA 0.480 4.650 4.170 -0.001 0.000 0.296 84 I C 0.532 176.713 176.117 0.107 0.000 0.987 84 I CA -0.612 60.754 61.300 0.110 0.000 1.180 84 I CB 2.007 40.080 38.000 0.123 0.000 1.340 84 I HN 0.082 nan 8.210 nan 0.000 0.455 85 S N 7.867 123.605 115.700 0.063 0.000 2.404 85 S HA 0.448 4.917 4.470 -0.001 0.000 0.309 85 S C -2.123 172.463 174.600 -0.024 0.000 1.076 85 S CA -1.294 56.933 58.200 0.046 0.000 1.095 85 S CB 0.195 63.426 63.200 0.051 0.000 0.972 85 S HN 0.370 nan 8.310 nan 0.000 0.484 86 P HA 0.311 nan 4.420 nan 0.000 0.284 86 P C 0.438 177.531 177.300 -0.345 0.000 1.287 86 P CA -0.737 62.208 63.100 -0.257 0.000 0.824 86 P CB 0.662 32.324 31.700 -0.063 0.000 1.180 87 F N 0.382 119.856 119.950 -0.793 0.000 2.118 87 F HA 0.031 4.558 4.527 -0.000 0.000 0.293 87 F C 0.997 176.518 175.800 -0.465 0.000 1.102 87 F CA 1.049 58.584 58.000 -0.776 0.000 1.247 87 F CB -0.810 37.537 39.000 -1.088 0.000 1.017 87 F HN 0.280 nan 8.300 nan 0.000 0.475 88 H N 0.577 119.581 119.070 -0.110 0.000 2.562 88 H HA 0.135 4.691 4.556 -0.001 0.000 0.352 88 H C 1.278 176.509 175.328 -0.161 0.000 1.125 88 H CA 0.000 55.973 56.048 -0.126 0.000 1.379 88 H CB 0.630 30.493 29.762 0.168 0.000 1.464 88 H HN 0.084 nan 8.280 nan 0.000 0.563 89 E N 1.563 121.661 120.200 -0.170 0.000 2.107 89 E HA -0.063 4.287 4.350 -0.001 0.000 0.191 89 E C 0.316 176.833 176.600 -0.138 0.000 0.982 89 E CA 1.144 57.404 56.400 -0.233 0.000 0.809 89 E CB 0.151 29.597 29.700 -0.423 0.000 0.756 89 E HN 0.774 nan 8.360 nan 0.000 0.459 90 H N -3.251 115.853 119.070 0.055 0.000 2.950 90 H HA 0.643 5.198 4.556 -0.002 0.000 0.307 90 H C -1.293 173.969 175.328 -0.110 0.000 1.403 90 H CA -0.837 55.202 56.048 -0.015 0.000 1.145 90 H CB 0.873 30.619 29.762 -0.026 0.000 1.844 90 H HN -0.036 nan 8.280 nan 0.000 0.515 91 A N 1.102 123.857 122.820 -0.108 0.000 2.317 91 A HA 0.528 4.847 4.320 -0.001 0.000 0.327 91 A C -0.222 177.289 177.584 -0.123 0.000 1.178 91 A CA -0.542 51.194 52.037 -0.502 0.000 0.817 91 A CB 0.898 19.231 19.000 -1.111 0.000 1.189 91 A HN 0.712 nan 8.150 nan 0.000 0.489 92 E N 0.798 121.005 120.200 0.012 0.000 2.293 92 E HA 0.660 5.009 4.350 -0.001 0.000 0.270 92 E C -1.730 174.919 176.600 0.081 0.000 0.879 92 E CA -0.892 55.529 56.400 0.035 0.000 0.756 92 E CB 2.103 31.822 29.700 0.032 0.000 1.208 92 E HN 0.239 nan 8.360 nan 0.000 0.428 93 V N 2.375 122.340 119.914 0.084 0.000 2.443 93 V HA 0.341 4.460 4.120 -0.001 0.000 0.293 93 V C -0.692 175.546 176.094 0.240 0.000 1.021 93 V CA -0.784 61.612 62.300 0.161 0.000 0.848 93 V CB 1.605 33.512 31.823 0.140 0.000 0.998 93 V HN 0.613 nan 8.190 nan 0.000 0.424 94 V N 6.496 126.558 119.914 0.246 0.000 2.448 94 V HA 0.725 4.845 4.120 -0.001 0.000 0.295 94 V C -0.609 175.697 176.094 0.352 0.000 1.025 94 V CA -0.531 61.907 62.300 0.229 0.000 0.859 94 V CB 1.332 33.253 31.823 0.163 0.000 0.988 94 V HN 0.820 nan 8.190 nan 0.000 0.431 95 F N 0.960 120.980 119.950 0.118 0.000 2.641 95 F HA 0.718 5.245 4.527 -0.001 0.000 0.308 95 F C -0.275 175.584 175.800 0.099 0.000 1.105 95 F CA -0.942 57.109 58.000 0.087 0.000 0.964 95 F CB 1.082 40.105 39.000 0.037 0.000 1.294 95 F HN 0.261 nan 8.300 nan 0.000 0.442 96 T N 2.452 117.093 114.554 0.146 0.000 2.851 96 T HA 0.643 4.993 4.350 -0.001 0.000 0.298 96 T C -0.026 174.747 174.700 0.122 0.000 0.977 96 T CA 0.150 62.287 62.100 0.061 0.000 1.126 96 T CB 0.806 69.717 68.868 0.071 0.000 0.916 96 T HN 0.925 nan 8.240 nan 0.000 0.529 97 A N 3.544 126.356 122.820 -0.013 0.000 2.350 97 A HA 0.669 4.989 4.320 -0.001 0.000 0.324 97 A C 0.639 178.187 177.584 -0.060 0.000 1.118 97 A CA -0.898 51.075 52.037 -0.107 0.000 0.783 97 A CB 0.469 19.129 19.000 -0.566 0.000 1.236 97 A HN 0.824 nan 8.150 nan 0.000 0.457 98 N N 0.767 119.524 118.700 0.094 0.000 2.741 98 N HA -0.186 4.553 4.740 -0.001 0.000 0.251 98 N C 0.336 175.856 175.510 0.017 0.000 1.112 98 N CA 1.340 54.404 53.050 0.024 0.000 0.750 98 N CB -0.836 37.563 38.487 -0.147 0.000 1.119 98 N HN 0.929 nan 8.380 nan 0.000 0.561 99 D N -0.286 120.141 120.400 0.046 0.000 2.312 99 D HA -0.043 4.596 4.640 -0.001 0.000 0.211 99 D C 0.564 176.881 176.300 0.028 0.000 0.964 99 D CA 0.951 54.968 54.000 0.028 0.000 0.877 99 D CB -0.228 40.592 40.800 0.033 0.000 0.924 99 D HN 0.354 nan 8.370 nan 0.000 0.515 100 S N -0.668 115.054 115.700 0.037 0.000 2.422 100 S HA 0.593 5.062 4.470 -0.001 0.000 0.226 100 S C 0.494 175.108 174.600 0.023 0.000 1.242 100 S CA -0.316 57.900 58.200 0.026 0.000 1.231 100 S CB 0.579 63.795 63.200 0.026 0.000 1.067 100 S HN 0.609 nan 8.310 nan 0.000 0.462 101 G N 2.175 110.988 108.800 0.020 0.000 2.587 101 G HA2 0.051 4.011 3.960 -0.001 0.000 0.686 101 G HA3 0.051 4.011 3.960 -0.001 0.000 0.686 101 G C -3.424 171.490 174.900 0.024 0.000 1.236 101 G CA -1.077 44.033 45.100 0.018 0.000 0.820 101 G HN 0.267 nan 8.290 nan 0.000 0.645 102 P HA 0.307 nan 4.420 nan 0.000 0.264 102 P C -0.290 177.028 177.300 0.030 0.000 1.193 102 P CA 0.260 63.386 63.100 0.044 0.000 0.763 102 P CB 0.712 32.446 31.700 0.056 0.000 0.810 103 R N 2.788 123.312 120.500 0.040 0.000 2.888 103 R HA 0.523 4.862 4.340 -0.001 0.000 0.264 103 R C 0.297 176.529 176.300 -0.112 0.000 1.045 103 R CA -1.049 54.968 56.100 -0.139 0.000 0.962 103 R CB 1.808 31.861 30.300 -0.412 0.000 1.210 103 R HN 0.492 nan 8.270 nan 0.000 0.479 104 R N 0.919 121.280 120.500 -0.232 0.000 2.393 104 R HA 0.433 4.772 4.340 -0.001 0.000 0.310 104 R C -0.917 175.217 176.300 -0.277 0.000 0.968 104 R CA -0.512 55.534 56.100 -0.090 0.000 0.867 104 R CB 1.261 31.541 30.300 -0.032 0.000 1.124 104 R HN 0.453 nan 8.270 nan 0.000 0.450 105 Y N 0.450 120.791 120.300 0.067 0.000 2.341 105 Y HA 0.289 4.838 4.550 -0.000 0.000 0.338 105 Y C 0.146 176.010 175.900 -0.060 0.000 0.965 105 Y CA -0.613 57.481 58.100 -0.009 0.000 1.108 105 Y CB 2.517 40.984 38.460 0.013 0.000 1.180 105 Y HN 0.412 nan 8.280 nan 0.000 0.458 106 T N 5.333 119.909 114.554 0.037 0.000 2.770 106 T HA 0.474 4.823 4.350 -0.001 0.000 0.283 106 T C -0.529 174.144 174.700 -0.045 0.000 0.988 106 T CA -0.517 61.577 62.100 -0.011 0.000 0.957 106 T CB 0.404 69.259 68.868 -0.022 0.000 0.930 106 T HN 0.249 nan 8.240 nan 0.000 0.443 107 I N 3.445 123.973 120.570 -0.071 0.000 2.330 107 I HA 0.550 4.720 4.170 -0.001 0.000 0.289 107 I C 0.427 176.502 176.117 -0.071 0.000 1.001 107 I CA -1.012 60.232 61.300 -0.092 0.000 1.193 107 I CB 0.541 38.476 38.000 -0.108 0.000 1.345 107 I HN 0.655 nan 8.210 nan 0.000 0.461 108 A N 5.629 128.419 122.820 -0.051 0.000 2.324 108 A HA 0.933 5.252 4.320 -0.001 0.000 0.330 108 A C -0.349 177.222 177.584 -0.022 0.000 1.165 108 A CA -0.477 51.535 52.037 -0.041 0.000 0.813 108 A CB 1.383 20.367 19.000 -0.027 0.000 1.197 108 A HN 0.804 nan 8.150 nan 0.000 0.484 109 A N 1.348 124.150 122.820 -0.029 0.000 2.414 109 A HA 0.685 5.005 4.320 -0.001 0.000 0.306 109 A C -1.408 176.185 177.584 0.014 0.000 1.054 109 A CA -0.428 51.610 52.037 0.002 0.000 0.724 109 A CB 1.278 20.251 19.000 -0.044 0.000 1.267 109 A HN 1.528 nan 8.150 nan 0.000 0.418 110 L N 2.825 124.095 121.223 0.078 0.000 2.325 110 L HA 0.690 5.029 4.340 -0.001 0.000 0.281 110 L C -1.271 175.708 176.870 0.182 0.000 1.004 110 L CA -0.280 54.619 54.840 0.098 0.000 0.823 110 L CB 0.988 43.102 42.059 0.092 0.000 1.236 110 L HN 0.618 nan 8.230 nan 0.000 0.415 111 L N 4.400 125.751 121.223 0.214 0.000 2.322 111 L HA 0.700 5.040 4.340 -0.001 0.000 0.281 111 L C -0.121 177.107 176.870 0.597 0.000 1.014 111 L CA -0.363 54.720 54.840 0.405 0.000 0.815 111 L CB 1.755 44.015 42.059 0.336 0.000 1.247 111 L HN 0.627 nan 8.230 nan 0.000 0.421 112 S N 1.948 117.952 115.700 0.507 0.000 2.599 112 S HA 0.445 4.914 4.470 -0.001 0.000 0.287 112 S C -2.073 172.432 174.600 -0.158 0.000 1.105 112 S CA -0.979 57.343 58.200 0.203 0.000 0.899 112 S CB 2.428 65.702 63.200 0.124 0.000 1.100 112 S HN 0.352 nan 8.310 nan 0.000 0.482 113 P HA -0.072 nan 4.420 nan 0.000 0.216 113 P C 0.102 177.260 177.300 -0.237 0.000 1.150 113 P CA 1.424 64.043 63.100 -0.802 0.000 0.843 113 P CB 0.049 31.414 31.700 -0.558 0.000 0.787 114 Y N -1.991 118.259 120.300 -0.085 0.000 2.584 114 Y HA 0.445 4.994 4.550 -0.001 0.000 0.254 114 Y C 0.679 176.668 175.900 0.149 0.000 1.177 114 Y CA -0.093 58.013 58.100 0.009 0.000 1.216 114 Y CB 0.520 38.896 38.460 -0.141 0.000 1.172 114 Y HN -0.168 nan 8.280 nan 0.000 0.529 115 S N 0.153 116.044 115.700 0.318 0.000 2.537 115 S HA 0.635 5.105 4.470 -0.001 0.000 0.271 115 S C -1.738 172.999 174.600 0.229 0.000 1.148 115 S CA -0.520 57.809 58.200 0.215 0.000 0.868 115 S CB 0.725 63.986 63.200 0.101 0.000 1.115 115 S HN 0.192 nan 8.310 nan 0.000 0.461 116 Y N 0.024 120.347 120.300 0.039 0.000 2.571 116 Y HA 0.861 5.410 4.550 -0.002 0.000 0.341 116 Y C -0.840 175.065 175.900 0.008 0.000 1.076 116 Y CA -0.946 57.170 58.100 0.027 0.000 1.029 116 Y CB 1.092 39.546 38.460 -0.011 0.000 1.308 116 Y HN 0.459 nan 8.280 nan 0.000 0.461 117 S N 1.034 116.860 115.700 0.209 0.000 2.536 117 S HA 0.739 5.208 4.470 -0.001 0.000 0.298 117 S C -1.045 173.669 174.600 0.191 0.000 1.083 117 S CA -0.799 57.473 58.200 0.120 0.000 0.995 117 S CB 1.905 65.143 63.200 0.063 0.000 1.058 117 S HN 0.836 nan 8.310 nan 0.000 0.488 118 T N 1.065 115.707 114.554 0.147 0.000 2.912 118 T HA 0.689 5.038 4.350 -0.001 0.000 0.299 118 T C -1.087 173.645 174.700 0.053 0.000 1.052 118 T CA -0.272 61.893 62.100 0.108 0.000 0.996 118 T CB 1.739 70.688 68.868 0.135 0.000 1.070 118 T HN 0.549 nan 8.240 nan 0.000 0.465 119 T N 2.002 116.569 114.554 0.021 0.000 2.903 119 T HA 0.792 5.141 4.350 -0.001 0.000 0.299 119 T C -1.366 173.318 174.700 -0.026 0.000 1.093 119 T CA -0.376 61.725 62.100 0.002 0.000 1.002 119 T CB 1.293 70.164 68.868 0.005 0.000 1.127 119 T HN 0.923 nan 8.240 nan 0.000 0.488 120 A N 2.656 125.455 122.820 -0.034 0.000 2.355 120 A HA 0.782 5.102 4.320 -0.001 0.000 0.317 120 A C -1.020 176.545 177.584 -0.032 0.000 1.094 120 A CA -0.537 51.467 52.037 -0.056 0.000 0.764 120 A CB 1.335 20.281 19.000 -0.090 0.000 1.230 120 A HN 0.689 nan 8.150 nan 0.000 0.448 121 V N 2.794 122.687 119.914 -0.035 0.000 2.417 121 V HA 0.504 4.623 4.120 -0.001 0.000 0.291 121 V C -0.487 175.565 176.094 -0.071 0.000 1.024 121 V CA -0.456 61.820 62.300 -0.040 0.000 0.861 121 V CB 1.440 33.243 31.823 -0.033 0.000 0.985 121 V HN 0.644 nan 8.190 nan 0.000 0.436 122 V N 4.129 123.983 119.914 -0.100 0.000 2.444 122 V HA 0.614 4.733 4.120 -0.001 0.000 0.294 122 V C 0.061 176.048 176.094 -0.177 0.000 1.022 122 V CA -0.188 61.980 62.300 -0.220 0.000 0.850 122 V CB 2.120 33.818 31.823 -0.207 0.000 0.992 122 V HN 0.950 nan 8.190 nan 0.000 0.426 123 T N 3.942 118.372 114.554 -0.206 0.000 2.916 123 T HA 0.433 4.782 4.350 -0.001 0.000 0.292 123 T C -0.258 174.365 174.700 -0.128 0.000 1.055 123 T CA -0.538 61.486 62.100 -0.126 0.000 1.009 123 T CB 2.054 70.871 68.868 -0.086 0.000 1.118 123 T HN 0.700 nan 8.240 nan 0.000 0.497 124 N N 0.000 118.654 118.700 -0.077 0.000 1.763 124 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 124 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 124 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667