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 1dvz_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEQFVEGIY 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 0.000 175.004 174.990 0.023 0.000 1.270 10 C CA 0.000 59.037 59.018 0.032 0.000 1.963 10 C CB 0.000 27.785 27.740 0.074 0.000 2.134 11 P HA 0.074 nan 4.420 nan 0.000 0.222 11 P C 0.052 177.342 177.300 -0.016 0.000 1.153 11 P CA 0.647 63.786 63.100 0.065 0.000 0.798 11 P CB 0.505 32.298 31.700 0.156 0.000 0.796 12 L N 0.082 121.189 121.223 -0.194 0.000 2.404 12 L HA 0.596 4.934 4.340 -0.003 0.000 0.272 12 L C -0.982 175.795 176.870 -0.154 0.000 0.980 12 L CA -0.742 53.963 54.840 -0.226 0.000 0.836 12 L CB 1.838 43.571 42.059 -0.543 0.000 1.238 12 L HN -0.204 nan 8.230 nan 0.000 0.408 13 M N 5.309 124.837 119.600 -0.120 0.000 2.457 13 M HA 0.644 5.122 4.480 -0.003 0.000 0.300 13 M C -1.907 174.288 176.300 -0.176 0.000 1.141 13 M CA -0.601 54.580 55.300 -0.198 0.000 0.901 13 M CB 2.283 34.751 32.600 -0.221 0.000 1.687 13 M HN 0.359 nan 8.290 nan 0.000 0.449 14 V N 4.153 123.939 119.914 -0.214 0.000 2.588 14 V HA 0.559 4.677 4.120 -0.003 0.000 0.304 14 V C -0.653 175.336 176.094 -0.177 0.000 1.042 14 V CA -0.850 61.353 62.300 -0.161 0.000 0.877 14 V CB 2.138 33.882 31.823 -0.131 0.000 0.996 14 V HN 0.838 nan 8.190 nan 0.000 0.425 15 K N 3.470 123.789 120.400 -0.136 0.000 2.397 15 K HA 0.815 5.133 4.320 -0.003 0.000 0.253 15 K C -1.856 174.679 176.600 -0.108 0.000 0.932 15 K CA -0.473 55.743 56.287 -0.118 0.000 0.795 15 K CB 2.188 34.634 32.500 -0.091 0.000 1.159 15 K HN 0.488 nan 8.250 nan 0.000 0.424 16 V N 5.247 125.086 119.914 -0.125 0.000 2.588 16 V HA 0.477 4.595 4.120 -0.003 0.000 0.304 16 V C -0.815 175.193 176.094 -0.143 0.000 1.042 16 V CA -1.032 61.176 62.300 -0.152 0.000 0.877 16 V CB 1.492 33.174 31.823 -0.235 0.000 0.996 16 V HN 0.630 nan 8.190 nan 0.000 0.425 17 L N 2.964 124.126 121.223 -0.101 0.000 2.333 17 L HA 0.642 4.981 4.340 -0.003 0.000 0.269 17 L C -0.334 176.517 176.870 -0.032 0.000 1.010 17 L CA -0.288 54.518 54.840 -0.056 0.000 0.818 17 L CB 1.937 43.993 42.059 -0.006 0.000 1.306 17 L HN 0.657 nan 8.230 nan 0.000 0.430 18 D N 1.135 121.547 120.400 0.020 0.000 2.373 18 D HA 0.404 5.042 4.640 -0.003 0.000 0.227 18 D C 0.455 176.872 176.300 0.195 0.000 1.091 18 D CA -0.269 53.812 54.000 0.134 0.000 0.840 18 D CB 2.079 42.976 40.800 0.163 0.000 1.060 18 D HN 0.637 nan 8.370 nan 0.000 0.502 19 A N 3.339 126.316 122.820 0.261 0.000 2.208 19 A HA 0.037 4.356 4.320 -0.003 0.000 0.209 19 A C 1.830 179.535 177.584 0.202 0.000 1.161 19 A CA 0.388 52.545 52.037 0.200 0.000 0.782 19 A CB 0.216 19.325 19.000 0.181 0.000 0.816 19 A HN 0.483 nan 8.150 nan 0.000 0.477 20 V N -0.646 119.445 119.914 0.295 0.000 2.599 20 V HA -0.054 4.065 4.120 -0.003 0.000 0.245 20 V C 2.249 178.456 176.094 0.188 0.000 1.046 20 V CA 1.662 64.106 62.300 0.240 0.000 1.065 20 V CB -0.470 31.551 31.823 0.330 0.000 0.703 20 V HN 0.529 nan 8.190 nan 0.000 0.464 21 R N 0.115 120.736 120.500 0.202 0.000 2.334 21 R HA 0.348 4.686 4.340 -0.003 0.000 0.212 21 R C 1.327 177.689 176.300 0.104 0.000 0.897 21 R CA 0.607 56.790 56.100 0.139 0.000 1.056 21 R CB 0.448 30.830 30.300 0.138 0.000 1.046 21 R HN 0.473 nan 8.270 nan 0.000 0.513 22 G N 1.890 110.754 108.800 0.107 0.000 2.314 22 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.292 22 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.292 22 G C -0.173 174.765 174.900 0.063 0.000 1.059 22 G CA 0.557 45.703 45.100 0.077 0.000 0.982 22 G HN 0.446 nan 8.290 nan 0.000 0.505 23 S N -1.872 113.869 115.700 0.068 0.000 2.625 23 S HA 0.868 5.337 4.470 -0.003 0.000 0.271 23 S C -3.261 171.358 174.600 0.033 0.000 1.161 23 S CA -1.520 56.709 58.200 0.049 0.000 0.820 23 S CB 2.842 66.076 63.200 0.056 0.000 1.137 23 S HN 0.079 nan 8.310 nan 0.000 0.470 24 P HA 0.406 nan 4.420 nan 0.000 0.272 24 P C -1.089 176.188 177.300 -0.039 0.000 1.223 24 P CA -0.213 62.875 63.100 -0.020 0.000 0.784 24 P CB 0.353 32.044 31.700 -0.015 0.000 0.923 25 A N 3.716 126.450 122.820 -0.145 0.000 2.316 25 A HA 0.399 4.717 4.320 -0.003 0.000 0.311 25 A C 0.096 177.567 177.584 -0.188 0.000 1.339 25 A CA -0.436 51.413 52.037 -0.314 0.000 0.960 25 A CB -0.840 17.694 19.000 -0.777 0.000 1.152 25 A HN 0.439 nan 8.150 nan 0.000 0.547 26 I N 2.042 122.614 120.570 0.004 0.000 2.499 26 I HA 0.182 4.350 4.170 -0.003 0.000 0.296 26 I C 0.329 176.474 176.117 0.046 0.000 0.992 26 I CA -0.556 60.754 61.300 0.016 0.000 1.297 26 I CB 0.719 38.742 38.000 0.038 0.000 1.410 26 I HN 0.737 nan 8.210 nan 0.000 0.507 27 N N 2.101 120.804 118.700 0.004 0.000 2.747 27 N HA -0.136 4.603 4.740 -0.003 0.000 0.249 27 N C -0.755 174.762 175.510 0.011 0.000 1.107 27 N CA 0.339 53.395 53.050 0.009 0.000 0.707 27 N CB -1.078 37.426 38.487 0.029 0.000 1.054 27 N HN 0.268 nan 8.380 nan 0.000 0.555 28 V N 0.735 120.619 119.914 -0.049 0.000 2.461 28 V HA 0.502 4.621 4.120 -0.003 0.000 0.275 28 V C 1.080 177.136 176.094 -0.064 0.000 1.047 28 V CA -0.627 61.625 62.300 -0.080 0.000 0.955 28 V CB 1.427 33.110 31.823 -0.234 0.000 0.988 28 V HN 0.365 nan 8.190 nan 0.000 0.471 29 A N 5.517 128.326 122.820 -0.019 0.000 2.440 29 A HA 0.609 4.927 4.320 -0.003 0.000 0.251 29 A C -0.352 177.221 177.584 -0.018 0.000 1.089 29 A CA -0.159 51.869 52.037 -0.015 0.000 0.779 29 A CB 0.430 19.478 19.000 0.081 0.000 1.022 29 A HN 0.712 nan 8.150 nan 0.000 0.492 30 V N 3.804 123.652 119.914 -0.109 0.000 2.577 30 V HA 0.380 4.499 4.120 -0.003 0.000 0.303 30 V C -1.026 174.926 176.094 -0.237 0.000 1.042 30 V CA -0.511 61.733 62.300 -0.094 0.000 0.872 30 V CB 1.693 33.447 31.823 -0.115 0.000 0.998 30 V HN 1.000 nan 8.190 nan 0.000 0.423 31 H N 2.063 121.063 119.070 -0.118 0.000 2.529 31 H HA 0.739 5.293 4.556 -0.003 0.000 0.348 31 H C -0.642 174.495 175.328 -0.319 0.000 1.079 31 H CA -0.497 55.396 56.048 -0.259 0.000 1.198 31 H CB 2.084 31.700 29.762 -0.243 0.000 1.521 31 H HN 0.441 nan 8.280 nan 0.000 0.514 32 V N 4.518 124.237 119.914 -0.324 0.000 2.513 32 V HA 0.431 4.549 4.120 -0.003 0.000 0.299 32 V C -0.733 175.181 176.094 -0.300 0.000 1.035 32 V CA -0.667 61.559 62.300 -0.124 0.000 0.889 32 V CB 0.765 32.666 31.823 0.131 0.000 0.988 32 V HN 0.538 nan 8.190 nan 0.000 0.440 33 F N 2.621 122.654 119.950 0.138 0.000 2.593 33 F HA 0.737 5.261 4.527 -0.004 0.000 0.320 33 F C 0.112 176.016 175.800 0.174 0.000 1.060 33 F CA -0.851 57.260 58.000 0.184 0.000 0.940 33 F CB 1.969 41.017 39.000 0.080 0.000 1.268 33 F HN 0.312 nan 8.300 nan 0.000 0.475 34 R N 1.630 122.337 120.500 0.344 0.000 2.599 34 R HA 0.388 4.726 4.340 -0.003 0.000 0.295 34 R C -0.990 175.329 176.300 0.032 0.000 0.963 34 R CA -0.901 55.118 56.100 -0.136 0.000 0.883 34 R CB 1.556 31.586 30.300 -0.450 0.000 1.171 34 R HN 0.708 nan 8.270 nan 0.000 0.450 35 K N 2.710 122.969 120.400 -0.236 0.000 2.383 35 K HA 0.206 4.524 4.320 -0.003 0.000 0.286 35 K C -0.463 175.931 176.600 -0.343 0.000 1.051 35 K CA -0.022 55.924 56.287 -0.569 0.000 0.974 35 K CB 0.926 32.941 32.500 -0.807 0.000 0.968 35 K HN 0.663 nan 8.250 nan 0.000 0.475 36 A N 3.330 125.989 122.820 -0.268 0.000 2.259 36 A HA 0.411 4.729 4.320 -0.003 0.000 0.278 36 A C 1.153 178.631 177.584 -0.178 0.000 1.107 36 A CA 0.364 52.302 52.037 -0.165 0.000 0.828 36 A CB 0.457 19.400 19.000 -0.096 0.000 1.111 36 A HN 0.915 nan 8.150 nan 0.000 0.498 37 A N 0.017 122.764 122.820 -0.121 0.000 2.024 37 A HA -0.118 4.200 4.320 -0.003 0.000 0.220 37 A C 1.197 178.713 177.584 -0.113 0.000 1.164 37 A CA 1.884 53.856 52.037 -0.108 0.000 0.643 37 A CB -0.523 18.434 19.000 -0.073 0.000 0.806 37 A HN 0.837 nan 8.150 nan 0.000 0.451 38 D N -1.478 118.853 120.400 -0.115 0.000 2.460 38 D HA 0.052 4.691 4.640 -0.003 0.000 0.229 38 D C -0.641 175.567 176.300 -0.152 0.000 1.170 38 D CA 0.308 54.242 54.000 -0.110 0.000 0.827 38 D CB -0.468 40.285 40.800 -0.079 0.000 0.973 38 D HN 0.324 nan 8.370 nan 0.000 0.496 39 D N -0.103 120.168 120.400 -0.215 0.000 2.911 39 D HA -0.131 4.507 4.640 -0.003 0.000 0.227 39 D C -0.542 175.528 176.300 -0.384 0.000 1.164 39 D CA 0.959 54.775 54.000 -0.307 0.000 0.782 39 D CB -1.599 39.066 40.800 -0.225 0.000 1.094 39 D HN 0.310 nan 8.370 nan 0.000 0.425 40 T N -0.305 114.054 114.554 -0.324 0.000 2.895 40 T HA 0.393 4.741 4.350 -0.003 0.000 0.283 40 T C 0.134 174.660 174.700 -0.290 0.000 1.014 40 T CA -0.435 61.507 62.100 -0.263 0.000 1.037 40 T CB 0.969 69.775 68.868 -0.103 0.000 1.006 40 T HN 0.046 nan 8.240 nan 0.000 0.468 41 W N 3.485 124.743 121.300 -0.070 0.000 2.416 41 W HA 0.324 4.984 4.660 0.000 0.000 0.318 41 W C 0.750 177.319 176.519 0.082 0.000 1.150 41 W CA -0.789 56.527 57.345 -0.049 0.000 1.392 41 W CB 0.252 29.571 29.460 -0.236 0.000 1.311 41 W HN 0.638 nan 8.180 nan 0.000 0.436 42 E N 4.104 124.533 120.200 0.381 0.000 2.204 42 E HA 0.461 4.809 4.350 -0.003 0.000 0.276 42 E C -2.523 174.351 176.600 0.458 0.000 0.974 42 E CA -2.622 53.981 56.400 0.339 0.000 0.815 42 E CB 1.266 31.079 29.700 0.188 0.000 1.119 42 E HN 0.050 nan 8.360 nan 0.000 0.393 43 P HA -0.079 nan 4.420 nan 0.000 0.262 43 P C -1.168 176.231 177.300 0.165 0.000 1.182 43 P CA 0.253 63.450 63.100 0.162 0.000 0.761 43 P CB 0.193 31.959 31.700 0.110 0.000 0.795 44 F N 3.551 123.452 119.950 -0.082 0.000 2.549 44 F HA 0.587 5.111 4.527 -0.005 0.000 0.275 44 F C 0.215 175.989 175.800 -0.044 0.000 0.990 44 F CA 0.635 58.642 58.000 0.011 0.000 1.274 44 F CB 0.356 39.434 39.000 0.131 0.000 1.064 44 F HN 0.381 nan 8.300 nan 0.000 0.715 45 A N -0.390 122.355 122.820 -0.126 0.000 2.586 45 A HA 0.650 4.968 4.320 -0.003 0.000 0.291 45 A C -1.140 176.307 177.584 -0.228 0.000 1.062 45 A CA 0.056 51.956 52.037 -0.229 0.000 0.666 45 A CB 0.530 19.387 19.000 -0.239 0.000 1.281 45 A HN 0.587 nan 8.150 nan 0.000 0.421 46 S N -0.838 114.709 115.700 -0.256 0.000 2.588 46 S HA 0.971 5.439 4.470 -0.003 0.000 0.269 46 S C -0.235 174.197 174.600 -0.280 0.000 1.157 46 S CA 0.134 58.116 58.200 -0.364 0.000 0.824 46 S CB 1.101 63.955 63.200 -0.575 0.000 1.126 46 S HN 2.744 nan 8.310 nan 0.000 0.464 47 G N 0.437 109.061 108.800 -0.293 0.000 2.340 47 G HA2 0.565 4.523 3.960 -0.003 0.000 0.299 47 G HA3 0.565 4.523 3.960 -0.003 0.000 0.299 47 G C -2.352 172.449 174.900 -0.165 0.000 1.291 47 G CA -0.894 44.092 45.100 -0.190 0.000 0.841 47 G HN 0.743 nan 8.290 nan 0.000 0.500 48 K N 0.259 120.593 120.400 -0.110 0.000 2.426 48 K HA 0.617 4.936 4.320 -0.003 0.000 0.251 48 K C -0.001 176.556 176.600 -0.072 0.000 0.941 48 K CA -0.663 55.574 56.287 -0.084 0.000 0.808 48 K CB 2.149 34.615 32.500 -0.057 0.000 1.265 48 K HN 0.815 nan 8.250 nan 0.000 0.432 49 T N -0.779 113.729 114.554 -0.078 0.000 2.926 49 T HA 0.100 4.449 4.350 -0.003 0.000 0.307 49 T C 0.768 175.444 174.700 -0.040 0.000 1.059 49 T CA -0.666 61.390 62.100 -0.072 0.000 1.122 49 T CB 0.834 69.639 68.868 -0.104 0.000 0.972 49 T HN 0.570 nan 8.240 nan 0.000 0.545 50 S N 1.643 117.333 115.700 -0.018 0.000 2.646 50 S HA 0.256 4.724 4.470 -0.003 0.000 0.273 50 S C 1.164 175.762 174.600 -0.004 0.000 1.168 50 S CA -0.899 57.300 58.200 -0.002 0.000 1.013 50 S CB 0.384 63.597 63.200 0.022 0.000 1.098 50 S HN 0.726 nan 8.310 nan 0.000 0.544 51 E N 0.950 121.151 120.200 0.001 0.000 2.265 51 E HA -0.092 4.256 4.350 -0.003 0.000 0.196 51 E C 1.967 178.569 176.600 0.004 0.000 0.996 51 E CA 1.427 57.829 56.400 0.003 0.000 0.832 51 E CB -0.542 29.159 29.700 0.003 0.000 0.756 51 E HN 0.760 nan 8.360 nan 0.000 0.491 52 S N -1.078 114.627 115.700 0.008 0.000 2.575 52 S HA 0.261 4.729 4.470 -0.003 0.000 0.215 52 S C 1.513 176.112 174.600 -0.003 0.000 0.966 52 S CA 0.457 58.664 58.200 0.011 0.000 0.911 52 S CB 0.373 63.591 63.200 0.029 0.000 0.780 52 S HN 0.268 nan 8.310 nan 0.000 0.514 53 G N 0.772 109.559 108.800 -0.021 0.000 2.148 53 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.254 53 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.254 53 G C -0.299 174.559 174.900 -0.069 0.000 0.981 53 G CA 0.295 45.360 45.100 -0.059 0.000 0.670 53 G HN 0.634 nan 8.290 nan 0.000 0.528 54 E N -0.991 119.188 120.200 -0.034 0.000 2.221 54 E HA 0.714 5.063 4.350 -0.003 0.000 0.268 54 E C -0.886 175.661 176.600 -0.088 0.000 0.933 54 E CA -1.121 55.231 56.400 -0.080 0.000 0.809 54 E CB 2.276 31.986 29.700 0.018 0.000 1.190 54 E HN 0.198 nan 8.360 nan 0.000 0.406 55 L N 2.424 123.505 121.223 -0.236 0.000 2.406 55 L HA 0.367 4.706 4.340 -0.003 0.000 0.270 55 L C -1.563 175.129 176.870 -0.296 0.000 0.982 55 L CA -0.234 54.505 54.840 -0.167 0.000 0.843 55 L CB 0.668 42.639 42.059 -0.147 0.000 1.225 55 L HN 0.557 nan 8.230 nan 0.000 0.412 56 H N 2.547 121.578 119.070 -0.066 0.000 2.693 56 H HA 0.757 5.312 4.556 -0.003 0.000 0.348 56 H C 0.835 176.119 175.328 -0.072 0.000 1.222 56 H CA -0.321 55.688 56.048 -0.065 0.000 1.270 56 H CB 1.487 31.218 29.762 -0.052 0.000 1.798 56 H HN 0.724 nan 8.280 nan 0.000 0.592 57 G N 0.131 108.974 108.800 0.071 0.000 2.225 57 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.267 57 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.267 57 G C 0.750 175.617 174.900 -0.056 0.000 1.024 57 G CA 0.698 45.797 45.100 -0.002 0.000 0.784 57 G HN 0.507 nan 8.290 nan 0.000 0.507 58 L N -1.325 119.849 121.223 -0.082 0.000 2.109 58 L HA 0.190 4.528 4.340 -0.003 0.000 0.207 58 L C 1.735 178.520 176.870 -0.142 0.000 1.086 58 L CA 1.891 56.661 54.840 -0.117 0.000 0.760 58 L CB 0.000 41.990 42.059 -0.116 0.000 0.910 58 L HN 0.489 nan 8.230 nan 0.000 0.437 59 T N -2.259 112.224 114.554 -0.118 0.000 2.671 59 T HA 0.405 4.754 4.350 -0.003 0.000 0.300 59 T C -0.925 173.756 174.700 -0.031 0.000 1.238 59 T CA -0.197 61.848 62.100 -0.092 0.000 1.020 59 T CB 1.664 70.543 68.868 0.017 0.000 1.503 59 T HN 0.153 nan 8.240 nan 0.000 0.497 60 T N -0.874 113.705 114.554 0.042 0.000 2.930 60 T HA 0.554 4.903 4.350 -0.003 0.000 0.290 60 T C 0.864 175.659 174.700 0.159 0.000 1.052 60 T CA -0.667 61.475 62.100 0.071 0.000 1.017 60 T CB 1.658 70.557 68.868 0.052 0.000 1.137 60 T HN 0.638 nan 8.240 nan 0.000 0.511 61 E N 0.117 120.404 120.200 0.145 0.000 2.118 61 E HA -0.194 4.155 4.350 -0.003 0.000 0.195 61 E C 1.735 178.448 176.600 0.188 0.000 0.992 61 E CA 1.331 57.844 56.400 0.188 0.000 0.804 61 E CB -0.021 29.756 29.700 0.130 0.000 0.741 61 E HN 0.799 nan 8.360 nan 0.000 0.458 62 E N 1.092 121.377 120.200 0.141 0.000 2.072 62 E HA -0.213 4.136 4.350 -0.003 0.000 0.191 62 E C 1.985 178.685 176.600 0.165 0.000 0.985 62 E CA 1.283 57.757 56.400 0.124 0.000 0.801 62 E CB 0.022 29.774 29.700 0.085 0.000 0.750 62 E HN 0.220 nan 8.360 nan 0.000 0.452 63 Q N -1.112 118.811 119.800 0.206 0.000 2.187 63 Q HA -0.065 4.274 4.340 -0.003 0.000 0.199 63 Q C 0.058 176.360 176.000 0.504 0.000 0.957 63 Q CA 0.254 56.227 55.803 0.283 0.000 0.857 63 Q CB -0.061 28.792 28.738 0.192 0.000 0.929 63 Q HN 0.258 nan 8.270 nan 0.000 0.453 64 F N 3.589 123.709 119.950 0.283 0.000 2.678 64 F HA 0.168 4.694 4.527 -0.002 0.000 0.358 64 F C -0.080 175.799 175.800 0.132 0.000 1.256 64 F CA -1.191 56.938 58.000 0.216 0.000 1.278 64 F CB -0.473 38.592 39.000 0.108 0.000 1.681 64 F HN -0.091 nan 8.300 nan 0.000 0.661 65 V N 0.868 120.850 119.914 0.113 0.000 3.295 65 V HA 0.373 4.491 4.120 -0.003 0.000 0.308 65 V C 0.476 176.499 176.094 -0.119 0.000 1.068 65 V CA -1.194 61.102 62.300 -0.005 0.000 1.062 65 V CB 0.547 32.406 31.823 0.059 0.000 1.162 65 V HN 0.423 nan 8.190 nan 0.000 0.456 66 E N 0.670 120.816 120.200 -0.090 0.000 2.437 66 E HA 0.483 4.832 4.350 -0.003 0.000 0.263 66 E C 0.315 176.869 176.600 -0.076 0.000 1.030 66 E CA 0.886 57.230 56.400 -0.092 0.000 0.934 66 E CB 0.602 30.268 29.700 -0.056 0.000 0.943 66 E HN 1.216 nan 8.360 nan 0.000 0.444 67 G N 1.236 109.988 108.800 -0.079 0.000 2.341 67 G HA2 0.189 4.147 3.960 -0.003 0.000 0.293 67 G HA3 0.189 4.147 3.960 -0.003 0.000 0.293 67 G C -1.401 173.366 174.900 -0.221 0.000 1.298 67 G CA -1.080 43.898 45.100 -0.203 0.000 0.868 67 G HN 0.385 nan 8.290 nan 0.000 0.540 68 I N 0.891 121.259 120.570 -0.337 0.000 2.321 68 I HA 0.462 4.631 4.170 -0.003 0.000 0.291 68 I C -0.799 175.141 176.117 -0.295 0.000 0.998 68 I CA -0.616 60.555 61.300 -0.215 0.000 1.227 68 I CB 1.172 39.100 38.000 -0.120 0.000 1.368 68 I HN 0.387 nan 8.210 nan 0.000 0.466 69 Y N 4.947 125.045 120.300 -0.338 0.000 2.487 69 Y HA 0.508 5.057 4.550 -0.002 0.000 0.337 69 Y C 0.009 175.748 175.900 -0.267 0.000 1.076 69 Y CA -0.882 57.036 58.100 -0.303 0.000 1.115 69 Y CB 1.784 39.871 38.460 -0.621 0.000 1.235 69 Y HN 0.382 nan 8.280 nan 0.000 0.468 70 K N 1.655 122.016 120.400 -0.065 0.000 2.463 70 K HA 0.677 4.996 4.320 -0.003 0.000 0.255 70 K C -2.079 174.540 176.600 0.032 0.000 0.942 70 K CA -0.565 55.586 56.287 -0.226 0.000 0.814 70 K CB 1.289 33.206 32.500 -0.971 0.000 1.122 70 K HN 0.526 nan 8.250 nan 0.000 0.425 71 V N 4.133 124.107 119.914 0.101 0.000 2.347 71 V HA 0.245 4.363 4.120 -0.003 0.000 0.280 71 V C -0.366 175.749 176.094 0.034 0.000 1.021 71 V CA -0.629 61.734 62.300 0.105 0.000 0.847 71 V CB 1.157 33.067 31.823 0.144 0.000 0.990 71 V HN 0.804 nan 8.190 nan 0.000 0.444 72 E N 5.250 125.475 120.200 0.042 0.000 2.133 72 E HA 0.530 4.879 4.350 -0.003 0.000 0.274 72 E C -1.122 175.467 176.600 -0.017 0.000 0.930 72 E CA -0.584 55.792 56.400 -0.041 0.000 0.770 72 E CB 1.201 30.871 29.700 -0.050 0.000 1.104 72 E HN 0.650 nan 8.360 nan 0.000 0.403 73 I N 3.994 124.530 120.570 -0.057 0.000 2.330 73 I HA 0.098 4.266 4.170 -0.003 0.000 0.289 73 I C -0.131 175.980 176.117 -0.010 0.000 1.001 73 I CA -0.698 60.569 61.300 -0.056 0.000 1.193 73 I CB 1.292 39.216 38.000 -0.126 0.000 1.345 73 I HN 0.509 nan 8.210 nan 0.000 0.461 74 D N 4.992 125.410 120.400 0.029 0.000 2.597 74 D HA -0.024 4.615 4.640 -0.003 0.000 0.228 74 D C 1.540 177.877 176.300 0.062 0.000 1.120 74 D CA 0.037 54.083 54.000 0.076 0.000 1.083 74 D CB 0.492 41.346 40.800 0.091 0.000 1.116 74 D HN 0.668 nan 8.370 nan 0.000 0.487 75 T N -0.254 114.341 114.554 0.068 0.000 2.867 75 T HA -0.172 4.177 4.350 -0.003 0.000 0.268 75 T C 1.822 176.661 174.700 0.231 0.000 1.057 75 T CA 0.835 62.991 62.100 0.093 0.000 1.136 75 T CB -0.041 68.915 68.868 0.146 0.000 0.874 75 T HN 0.279 nan 8.240 nan 0.000 0.466 76 K N 1.134 121.667 120.400 0.222 0.000 2.009 76 K HA -0.111 4.207 4.320 -0.003 0.000 0.210 76 K C 2.601 179.310 176.600 0.182 0.000 1.049 76 K CA 1.688 58.108 56.287 0.222 0.000 0.929 76 K CB -0.409 32.167 32.500 0.126 0.000 0.714 76 K HN 0.335 nan 8.250 nan 0.000 0.440 77 S N -0.060 115.715 115.700 0.125 0.000 2.383 77 S HA -0.182 4.287 4.470 -0.003 0.000 0.229 77 S C 1.584 176.223 174.600 0.066 0.000 1.030 77 S CA 1.322 59.574 58.200 0.087 0.000 1.002 77 S CB -0.476 62.769 63.200 0.074 0.000 0.829 77 S HN 0.420 nan 8.310 nan 0.000 0.467 78 Y N 0.803 121.049 120.300 -0.089 0.000 2.114 78 Y HA -0.195 4.354 4.550 -0.002 0.000 0.284 78 Y C 1.859 177.622 175.900 -0.228 0.000 1.143 78 Y CA 1.365 59.323 58.100 -0.236 0.000 1.135 78 Y CB -0.601 37.594 38.460 -0.442 0.000 0.980 78 Y HN 0.289 nan 8.280 nan 0.000 0.499 79 W N 0.835 122.153 121.300 0.030 0.000 2.388 79 W HA -0.132 4.526 4.660 -0.003 0.000 0.294 79 W C 2.301 178.777 176.519 -0.073 0.000 1.212 79 W CA 0.739 58.053 57.345 -0.052 0.000 1.271 79 W CB -0.089 29.417 29.460 0.076 0.000 1.126 79 W HN -0.152 nan 8.180 nan 0.000 0.535 80 K N 0.362 120.864 120.400 0.171 0.000 2.063 80 K HA -0.135 4.183 4.320 -0.003 0.000 0.208 80 K C 2.099 178.715 176.600 0.027 0.000 1.048 80 K CA 1.554 57.897 56.287 0.093 0.000 0.928 80 K CB -1.153 31.390 32.500 0.072 0.000 0.713 80 K HN 0.176 nan 8.250 nan 0.000 0.442 81 A N 1.020 123.818 122.820 -0.037 0.000 2.125 81 A HA -0.067 4.251 4.320 -0.003 0.000 0.219 81 A C 1.997 179.528 177.584 -0.089 0.000 1.156 81 A CA 1.013 53.007 52.037 -0.072 0.000 0.671 81 A CB -0.402 18.530 19.000 -0.112 0.000 0.794 81 A HN 0.199 nan 8.150 nan 0.000 0.459 82 L N -1.694 119.472 121.223 -0.095 0.000 2.607 82 L HA 0.243 4.582 4.340 -0.003 0.000 0.228 82 L C 1.515 178.408 176.870 0.037 0.000 1.123 82 L CA 0.477 55.286 54.840 -0.050 0.000 0.890 82 L CB -0.006 42.013 42.059 -0.066 0.000 1.103 82 L HN 0.536 nan 8.230 nan 0.000 0.468 83 G N 1.311 110.140 108.800 0.049 0.000 2.137 83 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.237 83 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.237 83 G C 0.007 174.957 174.900 0.082 0.000 1.002 83 G CA -0.144 44.990 45.100 0.057 0.000 0.702 83 G HN 0.291 nan 8.290 nan 0.000 0.515 84 I N 1.686 122.334 120.570 0.131 0.000 2.406 84 I HA 0.393 4.562 4.170 -0.003 0.000 0.290 84 I C 0.741 176.925 176.117 0.111 0.000 0.999 84 I CA -0.690 60.682 61.300 0.120 0.000 1.124 84 I CB 2.015 40.101 38.000 0.143 0.000 1.289 84 I HN 0.261 nan 8.210 nan 0.000 0.441 85 S N 7.583 123.323 115.700 0.067 0.000 2.405 85 S HA 0.383 4.852 4.470 -0.003 0.000 0.291 85 S C -2.142 172.438 174.600 -0.033 0.000 1.137 85 S CA -1.089 57.139 58.200 0.046 0.000 1.061 85 S CB 0.017 63.253 63.200 0.060 0.000 1.001 85 S HN 0.383 nan 8.310 nan 0.000 0.507 86 P HA 0.259 nan 4.420 nan 0.000 0.278 86 P C 0.183 177.297 177.300 -0.310 0.000 1.258 86 P CA -0.730 62.254 63.100 -0.193 0.000 0.811 86 P CB 0.780 32.536 31.700 0.094 0.000 1.063 87 F N 1.016 120.553 119.950 -0.687 0.000 2.220 87 F HA 0.069 4.595 4.527 -0.002 0.000 0.290 87 F C 0.923 176.446 175.800 -0.460 0.000 1.080 87 F CA 0.827 58.376 58.000 -0.753 0.000 1.318 87 F CB -0.635 37.722 39.000 -1.071 0.000 1.063 87 F HN 0.298 nan 8.300 nan 0.000 0.498 88 H N 0.568 119.582 119.070 -0.093 0.000 2.562 88 H HA 0.168 4.723 4.556 -0.003 0.000 0.352 88 H C 1.212 176.454 175.328 -0.144 0.000 1.125 88 H CA -0.080 55.900 56.048 -0.112 0.000 1.379 88 H CB 0.614 30.479 29.762 0.172 0.000 1.464 88 H HN 0.056 nan 8.280 nan 0.000 0.563 89 E N 1.433 121.541 120.200 -0.153 0.000 2.152 89 E HA -0.051 4.298 4.350 -0.003 0.000 0.192 89 E C 0.328 176.868 176.600 -0.100 0.000 0.983 89 E CA 1.046 57.322 56.400 -0.206 0.000 0.818 89 E CB 0.172 29.639 29.700 -0.389 0.000 0.758 89 E HN 0.814 nan 8.360 nan 0.000 0.467 90 H N -3.554 115.557 119.070 0.067 0.000 2.868 90 H HA 0.583 5.138 4.556 -0.002 0.000 0.278 90 H C -1.465 173.804 175.328 -0.098 0.000 1.454 90 H CA -0.781 55.265 56.048 -0.003 0.000 1.145 90 H CB 0.705 30.454 29.762 -0.021 0.000 1.808 90 H HN -0.063 nan 8.280 nan 0.000 0.500 91 A N 1.109 123.914 122.820 -0.025 0.000 2.318 91 A HA 0.488 4.807 4.320 -0.003 0.000 0.317 91 A C -0.599 176.931 177.584 -0.090 0.000 1.159 91 A CA -0.660 51.143 52.037 -0.390 0.000 0.799 91 A CB 1.130 19.551 19.000 -0.965 0.000 1.194 91 A HN 0.579 nan 8.150 nan 0.000 0.479 92 E N 1.089 121.313 120.200 0.039 0.000 2.183 92 E HA 0.549 4.898 4.350 -0.003 0.000 0.271 92 E C -1.345 175.300 176.600 0.075 0.000 0.919 92 E CA -0.769 55.653 56.400 0.036 0.000 0.781 92 E CB 2.461 32.193 29.700 0.053 0.000 1.140 92 E HN 0.347 nan 8.360 nan 0.000 0.402 93 V N 3.391 123.350 119.914 0.075 0.000 2.443 93 V HA 0.274 4.392 4.120 -0.003 0.000 0.293 93 V C -0.574 175.666 176.094 0.242 0.000 1.021 93 V CA -0.775 61.618 62.300 0.155 0.000 0.848 93 V CB 1.639 33.541 31.823 0.131 0.000 0.998 93 V HN 0.407 nan 8.190 nan 0.000 0.424 94 V N 6.719 126.784 119.914 0.253 0.000 2.448 94 V HA 0.740 4.858 4.120 -0.003 0.000 0.295 94 V C -0.541 175.782 176.094 0.381 0.000 1.025 94 V CA -0.509 61.939 62.300 0.248 0.000 0.859 94 V CB 1.288 33.216 31.823 0.175 0.000 0.988 94 V HN 0.819 nan 8.190 nan 0.000 0.431 95 F N 1.084 121.109 119.950 0.125 0.000 2.693 95 F HA 0.723 5.249 4.527 -0.001 0.000 0.309 95 F C -0.447 175.415 175.800 0.105 0.000 1.129 95 F CA -0.958 57.101 58.000 0.099 0.000 0.948 95 F CB 1.179 40.217 39.000 0.064 0.000 1.315 95 F HN 0.239 nan 8.300 nan 0.000 0.447 96 T N 2.195 116.828 114.554 0.131 0.000 2.817 96 T HA 0.728 5.076 4.350 -0.003 0.000 0.293 96 T C -0.181 174.564 174.700 0.074 0.000 0.964 96 T CA 0.050 62.166 62.100 0.026 0.000 1.085 96 T CB 1.007 69.911 68.868 0.061 0.000 0.921 96 T HN 0.940 nan 8.240 nan 0.000 0.502 97 A N 3.274 126.044 122.820 -0.082 0.000 2.374 97 A HA 0.680 4.999 4.320 -0.003 0.000 0.317 97 A C 0.610 178.123 177.584 -0.119 0.000 1.094 97 A CA -0.887 51.045 52.037 -0.176 0.000 0.765 97 A CB 0.543 19.111 19.000 -0.721 0.000 1.268 97 A HN 0.829 nan 8.150 nan 0.000 0.438 98 N N 0.802 119.549 118.700 0.078 0.000 2.713 98 N HA -0.205 4.534 4.740 -0.003 0.000 0.251 98 N C 0.515 176.037 175.510 0.020 0.000 1.117 98 N CA 1.337 54.411 53.050 0.040 0.000 0.770 98 N CB -0.875 37.536 38.487 -0.126 0.000 1.137 98 N HN 0.948 nan 8.380 nan 0.000 0.566 99 D N 0.021 120.446 120.400 0.041 0.000 2.351 99 D HA -0.089 4.549 4.640 -0.003 0.000 0.216 99 D C 0.771 177.089 176.300 0.029 0.000 0.968 99 D CA 1.386 55.402 54.000 0.025 0.000 0.899 99 D CB -0.194 40.627 40.800 0.035 0.000 0.907 99 D HN 0.442 nan 8.370 nan 0.000 0.514 100 S N -1.241 114.485 115.700 0.043 0.000 2.901 100 S HA 0.547 5.015 4.470 -0.003 0.000 0.248 100 S C 0.486 175.105 174.600 0.031 0.000 1.021 100 S CA -0.143 58.078 58.200 0.033 0.000 1.090 100 S CB 0.543 63.765 63.200 0.036 0.000 1.039 100 S HN 0.634 nan 8.310 nan 0.000 0.514 101 G N 2.133 110.952 108.800 0.031 0.000 2.570 101 G HA2 0.068 4.026 3.960 -0.003 0.000 0.686 101 G HA3 0.068 4.026 3.960 -0.003 0.000 0.686 101 G C -3.425 171.502 174.900 0.046 0.000 1.257 101 G CA -0.775 44.343 45.100 0.030 0.000 0.846 101 G HN 0.273 nan 8.290 nan 0.000 0.627 102 P HA 0.332 nan 4.420 nan 0.000 0.267 102 P C -0.381 176.965 177.300 0.076 0.000 1.205 102 P CA 0.188 63.339 63.100 0.085 0.000 0.765 102 P CB 0.855 32.608 31.700 0.088 0.000 0.828 103 R N 2.863 123.432 120.500 0.115 0.000 2.912 103 R HA 0.520 4.858 4.340 -0.003 0.000 0.262 103 R C 0.256 176.527 176.300 -0.049 0.000 1.057 103 R CA -1.056 54.998 56.100 -0.076 0.000 0.981 103 R CB 1.522 31.615 30.300 -0.344 0.000 1.201 103 R HN 0.459 nan 8.270 nan 0.000 0.484 104 R N 1.471 121.853 120.500 -0.196 0.000 2.338 104 R HA 0.384 4.722 4.340 -0.003 0.000 0.317 104 R C -0.783 175.368 176.300 -0.248 0.000 0.968 104 R CA -0.507 55.550 56.100 -0.071 0.000 0.849 104 R CB 0.580 30.852 30.300 -0.046 0.000 1.128 104 R HN 0.482 nan 8.270 nan 0.000 0.448 105 Y N 0.097 120.423 120.300 0.044 0.000 2.364 105 Y HA 0.330 4.879 4.550 -0.002 0.000 0.340 105 Y C 0.393 176.242 175.900 -0.085 0.000 0.975 105 Y CA -0.543 57.547 58.100 -0.018 0.000 1.089 105 Y CB 2.304 40.776 38.460 0.021 0.000 1.192 105 Y HN 0.335 nan 8.280 nan 0.000 0.454 106 T N 5.338 119.903 114.554 0.017 0.000 2.791 106 T HA 0.473 4.821 4.350 -0.003 0.000 0.288 106 T C -0.581 174.079 174.700 -0.067 0.000 0.999 106 T CA -0.497 61.578 62.100 -0.041 0.000 0.952 106 T CB 0.260 69.097 68.868 -0.051 0.000 0.938 106 T HN 0.264 nan 8.240 nan 0.000 0.444 107 I N 3.541 124.057 120.570 -0.090 0.000 2.312 107 I HA 0.591 4.760 4.170 -0.003 0.000 0.290 107 I C 0.403 176.469 176.117 -0.084 0.000 1.008 107 I CA -0.870 60.365 61.300 -0.109 0.000 1.226 107 I CB 0.589 38.516 38.000 -0.121 0.000 1.371 107 I HN 0.636 nan 8.210 nan 0.000 0.468 108 A N 5.586 128.367 122.820 -0.064 0.000 2.355 108 A HA 0.952 5.270 4.320 -0.003 0.000 0.324 108 A C -0.521 177.046 177.584 -0.028 0.000 1.117 108 A CA -0.522 51.484 52.037 -0.051 0.000 0.785 108 A CB 1.646 20.623 19.000 -0.038 0.000 1.254 108 A HN 0.798 nan 8.150 nan 0.000 0.453 109 A N 1.182 123.982 122.820 -0.032 0.000 2.422 109 A HA 0.657 4.976 4.320 -0.003 0.000 0.302 109 A C -1.470 176.120 177.584 0.010 0.000 1.041 109 A CA -0.407 51.629 52.037 -0.001 0.000 0.708 109 A CB 1.244 20.214 19.000 -0.049 0.000 1.257 109 A HN 1.581 nan 8.150 nan 0.000 0.414 110 L N 3.282 124.548 121.223 0.072 0.000 2.298 110 L HA 0.672 5.011 4.340 -0.003 0.000 0.284 110 L C -1.134 175.840 176.870 0.172 0.000 1.013 110 L CA -0.258 54.637 54.840 0.092 0.000 0.824 110 L CB 0.756 42.868 42.059 0.089 0.000 1.221 110 L HN 0.612 nan 8.230 nan 0.000 0.418 111 L N 4.222 125.565 121.223 0.200 0.000 2.322 111 L HA 0.710 5.048 4.340 -0.003 0.000 0.279 111 L C 0.075 177.305 176.870 0.600 0.000 1.036 111 L CA -0.373 54.705 54.840 0.397 0.000 0.807 111 L CB 1.626 43.889 42.059 0.341 0.000 1.226 111 L HN 0.611 nan 8.230 nan 0.000 0.433 112 S N 1.448 117.465 115.700 0.528 0.000 2.595 112 S HA 0.413 4.881 4.470 -0.003 0.000 0.281 112 S C -2.085 172.425 174.600 -0.150 0.000 1.117 112 S CA -0.876 57.445 58.200 0.202 0.000 0.873 112 S CB 2.466 65.745 63.200 0.131 0.000 1.108 112 S HN 0.342 nan 8.310 nan 0.000 0.477 113 P HA -0.088 nan 4.420 nan 0.000 0.216 113 P C 0.121 177.296 177.300 -0.208 0.000 1.153 113 P CA 1.505 64.134 63.100 -0.784 0.000 0.858 113 P CB 0.060 31.458 31.700 -0.503 0.000 0.789 114 Y N -2.122 118.129 120.300 -0.083 0.000 2.584 114 Y HA 0.450 4.998 4.550 -0.002 0.000 0.254 114 Y C 0.755 176.748 175.900 0.154 0.000 1.177 114 Y CA -0.085 58.026 58.100 0.018 0.000 1.216 114 Y CB 0.539 38.912 38.460 -0.145 0.000 1.172 114 Y HN -0.157 nan 8.280 nan 0.000 0.529 115 S N 0.016 115.908 115.700 0.318 0.000 2.565 115 S HA 0.666 5.134 4.470 -0.003 0.000 0.269 115 S C -1.942 172.799 174.600 0.234 0.000 1.153 115 S CA -0.504 57.826 58.200 0.217 0.000 0.835 115 S CB 0.910 64.167 63.200 0.095 0.000 1.122 115 S HN 0.175 nan 8.310 nan 0.000 0.462 116 Y N -0.484 119.840 120.300 0.040 0.000 2.552 116 Y HA 0.828 5.376 4.550 -0.003 0.000 0.337 116 Y C -1.020 174.886 175.900 0.010 0.000 1.094 116 Y CA -0.871 57.245 58.100 0.026 0.000 1.028 116 Y CB 1.022 39.470 38.460 -0.020 0.000 1.321 116 Y HN 0.458 nan 8.280 nan 0.000 0.456 117 S N 1.488 117.315 115.700 0.212 0.000 2.513 117 S HA 0.757 5.225 4.470 -0.003 0.000 0.299 117 S C -1.023 173.681 174.600 0.173 0.000 1.087 117 S CA -0.754 57.517 58.200 0.118 0.000 1.012 117 S CB 1.922 65.162 63.200 0.066 0.000 1.044 117 S HN 0.844 nan 8.310 nan 0.000 0.485 118 T N 1.178 115.814 114.554 0.137 0.000 2.912 118 T HA 0.716 5.064 4.350 -0.003 0.000 0.299 118 T C -0.945 173.784 174.700 0.048 0.000 1.052 118 T CA -0.270 61.891 62.100 0.101 0.000 0.996 118 T CB 1.806 70.754 68.868 0.133 0.000 1.070 118 T HN 0.571 nan 8.240 nan 0.000 0.465 119 T N 1.646 116.209 114.554 0.015 0.000 2.883 119 T HA 0.823 5.171 4.350 -0.003 0.000 0.296 119 T C -1.602 173.077 174.700 -0.035 0.000 1.117 119 T CA -0.263 61.835 62.100 -0.004 0.000 1.006 119 T CB 1.418 70.285 68.868 -0.001 0.000 1.191 119 T HN 0.987 nan 8.240 nan 0.000 0.508 120 A N 1.681 124.475 122.820 -0.043 0.000 2.386 120 A HA 0.796 5.115 4.320 -0.003 0.000 0.311 120 A C -1.336 176.219 177.584 -0.048 0.000 1.068 120 A CA -0.542 51.453 52.037 -0.070 0.000 0.743 120 A CB 1.711 20.646 19.000 -0.108 0.000 1.258 120 A HN 0.706 nan 8.150 nan 0.000 0.429 121 V N 2.401 122.282 119.914 -0.054 0.000 2.444 121 V HA 0.484 4.602 4.120 -0.003 0.000 0.294 121 V C -0.559 175.479 176.094 -0.094 0.000 1.022 121 V CA -0.487 61.778 62.300 -0.058 0.000 0.850 121 V CB 1.445 33.239 31.823 -0.048 0.000 0.992 121 V HN 0.666 nan 8.190 nan 0.000 0.426 122 V N 4.207 124.048 119.914 -0.122 0.000 2.448 122 V HA 0.641 4.760 4.120 -0.003 0.000 0.295 122 V C 0.185 176.167 176.094 -0.187 0.000 1.025 122 V CA -0.166 61.989 62.300 -0.241 0.000 0.859 122 V CB 2.006 33.680 31.823 -0.248 0.000 0.988 122 V HN 0.939 nan 8.190 nan 0.000 0.431 123 T N 3.866 118.293 114.554 -0.211 0.000 2.916 123 T HA 0.454 4.802 4.350 -0.003 0.000 0.292 123 T C -0.181 174.444 174.700 -0.125 0.000 1.055 123 T CA -0.651 61.372 62.100 -0.128 0.000 1.009 123 T CB 1.569 70.386 68.868 -0.085 0.000 1.118 123 T HN 0.684 nan 8.240 nan 0.000 0.497 124 N N 0.000 118.656 118.700 -0.074 0.000 1.763 124 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 124 N CA 0.000 53.020 53.050 -0.049 0.000 0.885 124 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667