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 1vyd_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDAAKGEKEF NKCKTCHSII APDGTEIVKG AKTGPNLYGV VGRTAGTYPE DATA SEQUENCE FKYKDSIVAL GASGFAWTEE DIATYVKDPG AFLKEKLDDK KAKTEMAFKL DATA SEQUENCE AKGGEDVAAY LASVVK 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.918 174.900 0.031 0.000 0.946 1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 2 D N 0.218 120.638 120.400 0.033 0.000 2.381 2 D HA 0.519 5.159 4.640 0.000 0.000 0.235 2 D C 1.292 177.620 176.300 0.048 0.000 1.068 2 D CA 0.166 54.186 54.000 0.032 0.000 0.832 2 D CB 1.752 42.565 40.800 0.021 0.000 1.101 2 D HN 0.527 nan 8.370 nan 0.000 0.515 3 A N 3.812 126.671 122.820 0.064 0.000 1.978 3 A HA -0.094 4.226 4.320 0.000 0.000 0.220 3 A C 2.022 179.657 177.584 0.086 0.000 1.170 3 A CA 1.943 54.052 52.037 0.119 0.000 0.636 3 A CB -0.315 18.754 19.000 0.114 0.000 0.810 3 A HN 0.643 nan 8.150 nan 0.000 0.448 4 A N -0.219 122.620 122.820 0.032 0.000 1.897 4 A HA -0.114 4.206 4.320 0.000 0.000 0.215 4 A C 2.133 179.687 177.584 -0.050 0.000 1.181 4 A CA 1.858 53.890 52.037 -0.009 0.000 0.620 4 A CB -0.399 18.601 19.000 0.000 0.000 0.821 4 A HN 0.561 nan 8.150 nan 0.000 0.443 5 K N -0.524 119.861 120.400 -0.025 0.000 2.097 5 K HA -0.057 4.263 4.320 0.000 0.000 0.205 5 K C 1.970 178.542 176.600 -0.047 0.000 1.050 5 K CA 1.299 57.568 56.287 -0.029 0.000 0.938 5 K CB -0.506 31.990 32.500 -0.006 0.000 0.718 5 K HN 0.348 nan 8.250 nan 0.000 0.442 6 G N 1.058 109.841 108.800 -0.029 0.000 2.432 6 G HA2 -0.288 3.672 3.960 0.000 0.000 0.219 6 G HA3 -0.288 3.672 3.960 0.000 0.000 0.219 6 G C 1.308 176.040 174.900 -0.280 0.000 1.135 6 G CA 0.825 45.911 45.100 -0.023 0.000 0.767 6 G HN 0.544 nan 8.290 nan 0.000 0.550 7 E N 0.520 120.389 120.200 -0.551 0.000 2.118 7 E HA -0.208 4.142 4.350 0.000 0.000 0.195 7 E C 2.294 178.639 176.600 -0.426 0.000 0.992 7 E CA 1.396 57.175 56.400 -1.036 0.000 0.804 7 E CB -0.163 29.123 29.700 -0.689 0.000 0.741 7 E HN 0.524 nan 8.360 nan 0.000 0.458 8 K N 0.286 120.557 120.400 -0.214 0.000 2.057 8 K HA -0.174 4.146 4.320 0.000 0.000 0.206 8 K C 1.920 178.476 176.600 -0.073 0.000 1.050 8 K CA 1.350 57.572 56.287 -0.109 0.000 0.935 8 K CB 0.023 32.483 32.500 -0.066 0.000 0.715 8 K HN 0.004 nan 8.250 nan 0.000 0.439 9 E N 0.443 120.608 120.200 -0.057 0.000 2.160 9 E HA -0.190 4.160 4.350 0.000 0.000 0.195 9 E C 1.675 178.264 176.600 -0.018 0.000 0.991 9 E CA 0.835 57.226 56.400 -0.014 0.000 0.810 9 E CB -0.365 29.351 29.700 0.027 0.000 0.742 9 E HN 0.349 nan 8.360 nan 0.000 0.466 10 F N 1.995 121.854 119.950 -0.151 0.000 2.373 10 F HA -0.173 4.354 4.527 0.000 0.000 0.300 10 F C 1.571 177.320 175.800 -0.085 0.000 1.080 10 F CA 0.980 58.919 58.000 -0.102 0.000 1.417 10 F CB -0.204 38.735 39.000 -0.103 0.000 1.070 10 F HN 0.018 nan 8.300 nan 0.000 0.546 11 N N 0.108 118.756 118.700 -0.086 0.000 2.272 11 N HA -0.185 4.556 4.740 0.000 0.000 0.185 11 N C 1.464 176.849 175.510 -0.207 0.000 1.014 11 N CA 1.314 54.293 53.050 -0.118 0.000 0.870 11 N CB -0.107 38.344 38.487 -0.060 0.000 0.975 11 N HN 0.266 nan 8.380 nan 0.000 0.433 12 K N -0.533 119.722 120.400 -0.243 0.000 2.167 12 K HA 0.103 4.423 4.320 0.000 0.000 0.203 12 K C 1.666 177.923 176.600 -0.572 0.000 1.052 12 K CA 0.738 56.828 56.287 -0.329 0.000 0.956 12 K CB -0.014 32.367 32.500 -0.199 0.000 0.735 12 K HN 0.247 nan 8.250 nan 0.000 0.451 13 C N 2.074 120.964 119.300 -0.684 0.000 2.448 13 C HA -0.008 4.452 4.460 0.000 0.000 0.280 13 C C 2.151 176.783 174.990 -0.596 0.000 1.398 13 C CA 0.319 58.885 59.018 -0.753 0.000 1.774 13 C CB -0.804 26.223 27.740 -1.189 0.000 1.888 13 C HN 0.505 nan 8.230 nan 0.000 0.519 14 K N 1.270 121.332 120.400 -0.564 0.000 2.515 14 K HA -0.089 4.231 4.320 0.000 0.000 0.196 14 K C 1.345 177.844 176.600 -0.169 0.000 1.038 14 K CA 1.323 57.471 56.287 -0.233 0.000 0.967 14 K CB -0.577 31.890 32.500 -0.056 0.000 0.780 14 K HN 0.345 nan 8.250 nan 0.000 0.483 15 T N 0.729 115.144 114.554 -0.231 0.000 2.720 15 T HA -0.135 4.215 4.350 0.000 0.000 0.268 15 T C 1.646 176.241 174.700 -0.176 0.000 1.037 15 T CA 1.660 63.647 62.100 -0.188 0.000 1.144 15 T CB -0.165 68.558 68.868 -0.243 0.000 0.864 15 T HN 0.487 nan 8.240 nan 0.000 0.444 16 C N -0.888 118.274 119.300 -0.229 0.000 3.270 16 C HA 0.313 4.774 4.460 0.000 0.000 0.369 16 C C 0.779 175.576 174.990 -0.322 0.000 1.326 16 C CA -0.732 58.123 59.018 -0.271 0.000 1.846 16 C CB -0.206 27.312 27.740 -0.370 0.000 2.534 16 C HN 0.501 nan 8.230 nan 0.000 0.649 17 H N 0.628 119.617 119.070 -0.136 0.000 2.573 17 H HA 0.557 5.113 4.556 0.000 0.000 0.351 17 H C -0.481 174.871 175.328 0.040 0.000 1.163 17 H CA 0.324 56.332 56.048 -0.066 0.000 1.205 17 H CB 1.826 31.558 29.762 -0.050 0.000 1.605 17 H HN 0.158 nan 8.280 nan 0.000 0.525 18 S N 1.175 116.993 115.700 0.196 0.000 2.689 18 S HA 0.569 5.039 4.470 0.000 0.000 0.306 18 S C 0.162 174.853 174.600 0.151 0.000 1.104 18 S CA -0.768 57.533 58.200 0.170 0.000 0.973 18 S CB 1.331 64.578 63.200 0.077 0.000 1.121 18 S HN 0.404 nan 8.310 nan 0.000 0.523 19 I N 2.059 122.688 120.570 0.098 0.000 2.521 19 I HA 0.413 4.583 4.170 0.000 0.000 0.277 19 I C -1.481 174.662 176.117 0.044 0.000 1.054 19 I CA -0.068 61.256 61.300 0.040 0.000 1.117 19 I CB 0.664 38.620 38.000 -0.073 0.000 1.217 19 I HN 0.353 nan 8.210 nan 0.000 0.469 20 I N 4.950 125.527 120.570 0.012 0.000 2.447 20 I HA 0.529 4.700 4.170 0.000 0.000 0.287 20 I C 0.588 176.508 176.117 -0.328 0.000 1.023 20 I CA -0.439 60.806 61.300 -0.090 0.000 1.083 20 I CB 1.946 39.923 38.000 -0.038 0.000 1.245 20 I HN 0.531 nan 8.210 nan 0.000 0.434 21 A N 8.071 130.554 122.820 -0.561 0.000 2.425 21 A HA 0.397 4.717 4.320 0.000 0.000 0.242 21 A C -1.517 175.780 177.584 -0.479 0.000 1.077 21 A CA -0.916 50.521 52.037 -0.999 0.000 0.781 21 A CB -0.262 18.343 19.000 -0.659 0.000 1.020 21 A HN 0.593 nan 8.150 nan 0.000 0.494 22 P HA -0.180 nan 4.420 nan 0.000 0.217 22 P C 0.537 177.775 177.300 -0.103 0.000 1.148 22 P CA 1.753 64.766 63.100 -0.145 0.000 0.828 22 P CB -0.119 31.540 31.700 -0.069 0.000 0.783 23 D N -1.879 118.451 120.400 -0.116 0.000 2.363 23 D HA 0.059 4.699 4.640 0.000 0.000 0.226 23 D C 1.471 177.733 176.300 -0.064 0.000 1.020 23 D CA 0.893 54.850 54.000 -0.070 0.000 0.892 23 D CB -0.787 39.979 40.800 -0.057 0.000 0.900 23 D HN 0.294 nan 8.370 nan 0.000 0.531 24 G N -0.885 107.865 108.800 -0.083 0.000 2.218 24 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 24 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 24 G C 0.400 175.263 174.900 -0.062 0.000 0.994 24 G CA 0.051 45.118 45.100 -0.056 0.000 0.637 24 G HN 0.418 nan 8.290 nan 0.000 0.505 25 T N 2.032 116.536 114.554 -0.083 0.000 2.867 25 T HA 0.378 4.728 4.350 0.000 0.000 0.297 25 T C 0.236 174.894 174.700 -0.069 0.000 0.989 25 T CA 0.474 62.535 62.100 -0.066 0.000 1.159 25 T CB 1.006 69.832 68.868 -0.069 0.000 0.928 25 T HN 0.356 nan 8.240 nan 0.000 0.538 26 E N 3.030 123.210 120.200 -0.032 0.000 1.936 26 E HA 0.171 4.521 4.350 0.000 0.000 0.267 26 E C 0.577 177.181 176.600 0.007 0.000 1.076 26 E CA -0.234 56.159 56.400 -0.011 0.000 0.870 26 E CB 0.449 30.152 29.700 0.004 0.000 1.093 26 E HN 0.572 nan 8.360 nan 0.000 0.411 27 I N 1.911 122.487 120.570 0.011 0.000 2.286 27 I HA -0.140 4.030 4.170 0.000 0.000 0.245 27 I C 0.465 176.613 176.117 0.051 0.000 1.104 27 I CA 0.918 62.237 61.300 0.031 0.000 1.397 27 I CB 0.443 38.467 38.000 0.039 0.000 1.072 27 I HN 0.185 nan 8.210 nan 0.000 0.417 28 V N 1.282 121.233 119.914 0.062 0.000 2.488 28 V HA 0.208 4.328 4.120 0.000 0.000 0.293 28 V C -0.261 175.897 176.094 0.106 0.000 1.027 28 V CA -1.098 61.268 62.300 0.111 0.000 0.862 28 V CB 1.549 33.485 31.823 0.188 0.000 1.008 28 V HN 0.081 nan 8.190 nan 0.000 0.428 29 K N 3.355 123.803 120.400 0.080 0.000 2.312 29 K HA 0.660 4.980 4.320 0.000 0.000 0.287 29 K C 0.397 177.037 176.600 0.067 0.000 1.062 29 K CA 0.245 56.569 56.287 0.060 0.000 0.934 29 K CB 1.010 33.533 32.500 0.038 0.000 1.027 29 K HN 0.888 nan 8.250 nan 0.000 0.478 30 G N 2.286 111.124 108.800 0.063 0.000 3.195 30 G HA2 0.670 4.630 3.960 0.000 0.000 0.217 30 G HA3 0.670 4.630 3.960 0.000 0.000 0.217 30 G C -1.332 173.575 174.900 0.013 0.000 1.166 30 G CA -0.401 44.725 45.100 0.042 0.000 0.812 30 G HN 0.735 nan 8.290 nan 0.000 0.617 31 A N -1.038 121.773 122.820 -0.015 0.000 2.326 31 A HA 0.771 5.091 4.320 0.000 0.000 0.303 31 A C 0.300 177.868 177.584 -0.027 0.000 1.164 31 A CA -0.445 51.575 52.037 -0.028 0.000 0.929 31 A CB 0.882 19.847 19.000 -0.058 0.000 1.363 31 A HN 0.452 nan 8.150 nan 0.000 0.498 32 K N -0.492 119.897 120.400 -0.018 0.000 2.506 32 K HA 0.109 4.429 4.320 0.000 0.000 0.204 32 K C 0.801 177.429 176.600 0.047 0.000 1.045 32 K CA 0.702 57.000 56.287 0.019 0.000 1.074 32 K CB 0.527 33.056 32.500 0.049 0.000 0.842 32 K HN 0.795 nan 8.250 nan 0.000 0.514 33 T N -1.876 112.661 114.554 -0.028 0.000 2.978 33 T HA 0.034 4.384 4.350 0.000 0.000 0.262 33 T C 1.232 175.959 174.700 0.046 0.000 1.063 33 T CA 0.308 62.417 62.100 0.015 0.000 1.140 33 T CB 0.102 68.941 68.868 -0.049 0.000 0.886 33 T HN 0.149 nan 8.240 nan 0.000 0.470 34 G N 2.518 111.137 108.800 -0.302 0.000 2.491 34 G HA2 0.610 4.571 3.960 0.000 0.000 0.327 34 G HA3 0.610 4.571 3.960 0.000 0.000 0.327 34 G C -2.896 171.612 174.900 -0.653 0.000 1.189 34 G CA -1.924 42.789 45.100 -0.646 0.000 0.956 34 G HN 0.116 nan 8.290 nan 0.000 0.491 35 P HA 0.067 nan 4.420 nan 0.000 0.274 35 P C -0.161 176.966 177.300 -0.290 0.000 1.231 35 P CA -0.519 62.147 63.100 -0.724 0.000 0.790 35 P CB 0.911 32.113 31.700 -0.831 0.000 0.951 36 N N 1.827 120.260 118.700 -0.444 0.000 2.292 36 N HA -0.064 4.676 4.740 0.000 0.000 0.258 36 N C 0.638 175.932 175.510 -0.359 0.000 1.261 36 N CA -0.158 52.662 53.050 -0.384 0.000 0.845 36 N CB 0.166 38.305 38.487 -0.581 0.000 1.064 36 N HN 0.383 nan 8.380 nan 0.000 0.471 37 L N 3.375 124.501 121.223 -0.162 0.000 2.640 37 L HA 0.088 4.428 4.340 0.000 0.000 0.230 37 L C 0.298 177.078 176.870 -0.150 0.000 1.123 37 L CA -0.449 54.282 54.840 -0.183 0.000 0.900 37 L CB -0.180 41.772 42.059 -0.179 0.000 1.146 37 L HN 0.638 nan 8.230 nan 0.000 0.484 38 Y N 1.462 121.644 120.300 -0.196 0.000 2.805 38 Y HA 0.169 4.719 4.550 0.000 0.000 0.331 38 Y C 1.409 177.251 175.900 -0.098 0.000 1.241 38 Y CA 1.101 59.108 58.100 -0.156 0.000 1.546 38 Y CB 0.529 38.932 38.460 -0.094 0.000 1.248 38 Y HN 0.260 nan 8.280 nan 0.000 0.559 39 G N 3.440 111.917 108.800 -0.538 0.000 2.179 39 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 39 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 39 G C 0.830 175.667 174.900 -0.104 0.000 0.977 39 G CA 0.497 45.451 45.100 -0.244 0.000 0.641 39 G HN 0.938 nan 8.290 nan 0.000 0.533 40 V N 0.504 120.337 119.914 -0.136 0.000 2.427 40 V HA 0.039 4.159 4.120 0.000 0.000 0.248 40 V C 1.831 177.905 176.094 -0.033 0.000 1.051 40 V CA 1.846 64.097 62.300 -0.081 0.000 1.048 40 V CB -0.064 31.634 31.823 -0.209 0.000 0.666 40 V HN 0.513 nan 8.190 nan 0.000 0.456 41 V N 2.132 121.994 119.914 -0.087 0.000 2.425 41 V HA 0.499 4.619 4.120 0.000 0.000 0.276 41 V C 1.456 177.535 176.094 -0.024 0.000 1.017 41 V CA 1.025 63.304 62.300 -0.035 0.000 1.062 41 V CB -0.503 31.271 31.823 -0.080 0.000 0.997 41 V HN 0.743 nan 8.190 nan 0.000 0.476 42 G N 4.310 113.112 108.800 0.004 0.000 2.213 42 G HA2 -0.230 3.730 3.960 0.000 0.000 0.226 42 G HA3 -0.230 3.730 3.960 0.000 0.000 0.226 42 G C 0.411 175.301 174.900 -0.017 0.000 0.992 42 G CA 0.141 45.220 45.100 -0.035 0.000 0.632 42 G HN 0.699 nan 8.290 nan 0.000 0.511 43 R N 1.309 121.843 120.500 0.057 0.000 2.441 43 R HA 0.535 4.875 4.340 0.000 0.000 0.284 43 R C 0.192 176.520 176.300 0.047 0.000 1.070 43 R CA 0.170 56.320 56.100 0.084 0.000 1.047 43 R CB 0.327 30.727 30.300 0.167 0.000 1.016 43 R HN 0.099 nan 8.270 nan 0.000 0.477 44 T N 2.855 117.413 114.554 0.006 0.000 2.928 44 T HA 0.125 4.475 4.350 0.000 0.000 0.305 44 T C 0.063 174.762 174.700 -0.003 0.000 1.035 44 T CA 0.115 62.183 62.100 -0.054 0.000 1.145 44 T CB 0.882 69.737 68.868 -0.022 0.000 0.963 44 T HN 0.708 nan 8.240 nan 0.000 0.545 45 A N 2.508 125.279 122.820 -0.081 0.000 2.540 45 A HA 0.494 4.814 4.320 0.000 0.000 0.239 45 A C 1.558 179.110 177.584 -0.053 0.000 1.061 45 A CA 0.158 52.222 52.037 0.044 0.000 0.758 45 A CB -0.722 18.244 19.000 -0.057 0.000 0.991 45 A HN 1.712 nan 8.150 nan 0.000 0.502 46 G N 1.394 110.026 108.800 -0.280 0.000 2.176 46 G HA2 -0.179 3.781 3.960 0.000 0.000 0.252 46 G HA3 -0.179 3.781 3.960 0.000 0.000 0.252 46 G C 0.534 175.119 174.900 -0.526 0.000 1.024 46 G CA 1.310 45.809 45.100 -1.001 0.000 0.755 46 G HN 2.168 nan 8.290 nan 0.000 0.507 47 T N -3.771 110.726 114.554 -0.095 0.000 3.111 47 T HA 0.387 4.737 4.350 0.000 0.000 0.284 47 T C 0.604 175.485 174.700 0.302 0.000 0.983 47 T CA -0.040 62.136 62.100 0.128 0.000 0.900 47 T CB 0.334 69.248 68.868 0.076 0.000 1.132 47 T HN 0.649 nan 8.240 nan 0.000 0.531 48 Y N 4.711 125.242 120.300 0.385 0.000 2.610 48 Y HA 0.327 4.877 4.550 0.000 0.000 0.332 48 Y C -2.185 173.902 175.900 0.312 0.000 1.201 48 Y CA -2.042 56.247 58.100 0.315 0.000 1.465 48 Y CB 0.526 39.160 38.460 0.290 0.000 1.283 48 Y HN 0.082 nan 8.280 nan 0.000 0.563 49 P HA -0.018 nan 4.420 nan 0.000 0.268 49 P C -0.624 176.700 177.300 0.040 0.000 1.205 49 P CA 0.290 63.313 63.100 -0.129 0.000 0.771 49 P CB 0.530 32.084 31.700 -0.245 0.000 0.858 50 E N -1.595 118.661 120.200 0.094 0.000 3.170 50 E HA -0.260 4.090 4.350 0.000 0.000 0.284 50 E C -0.480 176.210 176.600 0.150 0.000 0.967 50 E CA 0.397 56.856 56.400 0.097 0.000 0.919 50 E CB -1.721 28.021 29.700 0.070 0.000 1.469 50 E HN 0.408 nan 8.360 nan 0.000 0.444 51 F N 1.348 121.351 119.950 0.089 0.000 2.436 51 F HA 0.388 4.915 4.527 0.000 0.000 0.340 51 F C 0.247 176.006 175.800 -0.067 0.000 1.113 51 F CA -0.911 57.071 58.000 -0.031 0.000 1.022 51 F CB 1.161 40.097 39.000 -0.107 0.000 1.128 51 F HN -0.289 nan 8.300 nan 0.000 0.466 52 K N 6.039 125.957 120.400 -0.803 0.000 2.250 52 K HA 0.240 4.560 4.320 0.000 0.000 0.280 52 K C -1.321 175.084 176.600 -0.324 0.000 1.098 52 K CA -0.208 55.858 56.287 -0.367 0.000 0.916 52 K CB 0.140 32.461 32.500 -0.298 0.000 1.209 52 K HN 0.565 nan 8.250 nan 0.000 0.461 53 Y N 1.717 122.101 120.300 0.140 0.000 2.334 53 Y HA 0.232 4.782 4.550 0.000 0.000 0.325 53 Y C 0.899 176.896 175.900 0.162 0.000 1.308 53 Y CA -0.519 57.757 58.100 0.295 0.000 1.389 53 Y CB 0.487 39.156 38.460 0.347 0.000 1.328 53 Y HN 0.267 nan 8.280 nan 0.000 0.532 54 K N 1.202 121.816 120.400 0.357 0.000 2.138 54 K HA 0.019 4.339 4.320 0.000 0.000 0.251 54 K C 0.656 177.380 176.600 0.207 0.000 1.015 54 K CA -0.099 56.322 56.287 0.223 0.000 0.917 54 K CB 0.433 33.053 32.500 0.200 0.000 1.021 54 K HN 0.775 nan 8.250 nan 0.000 0.485 55 D N -0.526 119.959 120.400 0.141 0.000 2.310 55 D HA -0.079 4.561 4.640 0.000 0.000 0.212 55 D C 0.721 177.078 176.300 0.096 0.000 0.965 55 D CA 1.006 55.071 54.000 0.109 0.000 0.879 55 D CB 0.109 40.955 40.800 0.076 0.000 0.921 55 D HN 0.239 nan 8.370 nan 0.000 0.510 56 S N -0.082 115.685 115.700 0.113 0.000 2.395 56 S HA 0.053 4.523 4.470 0.000 0.000 0.225 56 S C 1.906 176.560 174.600 0.090 0.000 1.027 56 S CA 0.233 58.488 58.200 0.092 0.000 0.965 56 S CB -0.159 63.105 63.200 0.106 0.000 0.812 56 S HN 0.358 nan 8.310 nan 0.000 0.482 57 I N 1.397 122.051 120.570 0.140 0.000 2.617 57 I HA -0.061 4.109 4.170 0.000 0.000 0.256 57 I C 1.739 177.860 176.117 0.006 0.000 1.167 57 I CA 0.659 62.029 61.300 0.117 0.000 1.469 57 I CB 0.048 38.188 38.000 0.232 0.000 1.098 57 I HN 0.072 nan 8.210 nan 0.000 0.436 58 V N 1.376 121.306 119.914 0.027 0.000 2.358 58 V HA -0.230 3.890 4.120 0.000 0.000 0.246 58 V C 2.688 178.781 176.094 -0.002 0.000 1.047 58 V CA 1.843 64.140 62.300 -0.004 0.000 1.035 58 V CB -0.961 30.901 31.823 0.064 0.000 0.658 58 V HN 0.556 nan 8.190 nan 0.000 0.452 59 A N -0.491 122.334 122.820 0.008 0.000 1.968 59 A HA -0.105 4.215 4.320 0.000 0.000 0.217 59 A C 2.096 179.660 177.584 -0.035 0.000 1.169 59 A CA 1.501 53.534 52.037 -0.007 0.000 0.638 59 A CB -0.423 18.575 19.000 -0.002 0.000 0.812 59 A HN 0.439 nan 8.150 nan 0.000 0.446 60 L N 0.049 121.239 121.223 -0.055 0.000 2.093 60 L HA 0.020 4.360 4.340 0.000 0.000 0.208 60 L C 2.319 179.159 176.870 -0.050 0.000 1.085 60 L CA 2.166 56.934 54.840 -0.119 0.000 0.755 60 L CB -0.888 41.045 42.059 -0.210 0.000 0.904 60 L HN 0.284 nan 8.230 nan 0.000 0.435 61 G N -1.401 107.384 108.800 -0.025 0.000 2.448 61 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 61 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 61 G C 1.579 176.477 174.900 -0.004 0.000 1.135 61 G CA 0.581 45.679 45.100 -0.004 0.000 0.784 61 G HN 0.588 nan 8.290 nan 0.000 0.543 62 A N 1.274 124.088 122.820 -0.010 0.000 1.972 62 A HA -0.000 4.320 4.320 0.000 0.000 0.219 62 A C 2.610 180.191 177.584 -0.005 0.000 1.169 62 A CA 2.190 54.224 52.037 -0.005 0.000 0.635 62 A CB -0.565 18.433 19.000 -0.004 0.000 0.810 62 A HN 0.723 nan 8.150 nan 0.000 0.446 63 S N -1.633 114.062 115.700 -0.009 0.000 2.561 63 S HA 0.326 4.796 4.470 0.000 0.000 0.225 63 S C 1.389 175.995 174.600 0.009 0.000 0.977 63 S CA 1.249 59.445 58.200 -0.007 0.000 0.926 63 S CB -0.358 62.826 63.200 -0.027 0.000 0.769 63 S HN 1.929 nan 8.310 nan 0.000 0.533 64 G N 0.255 109.064 108.800 0.015 0.000 2.179 64 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 64 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 64 G C -0.134 174.777 174.900 0.018 0.000 0.990 64 G CA -0.101 45.003 45.100 0.006 0.000 0.646 64 G HN 0.670 nan 8.290 nan 0.000 0.517 65 F N 2.187 122.051 119.950 -0.143 0.000 2.495 65 F HA 0.598 5.125 4.527 0.000 0.000 0.365 65 F C 0.429 176.070 175.800 -0.264 0.000 1.090 65 F CA 0.134 58.011 58.000 -0.206 0.000 1.235 65 F CB 0.778 39.626 39.000 -0.254 0.000 1.119 65 F HN 0.478 nan 8.300 nan 0.000 0.562 66 A N 6.238 128.532 122.820 -0.876 0.000 2.342 66 A HA 0.482 4.802 4.320 0.000 0.000 0.323 66 A C -1.572 175.332 177.584 -1.134 0.000 1.125 66 A CA -0.711 50.861 52.037 -0.774 0.000 0.785 66 A CB 0.331 19.114 19.000 -0.361 0.000 1.221 66 A HN 0.898 nan 8.150 nan 0.000 0.463 67 W N 1.646 122.635 121.300 -0.518 0.000 2.193 67 W HA 0.383 5.043 4.660 -0.000 0.000 0.338 67 W C 1.001 177.357 176.519 -0.272 0.000 1.310 67 W CA 0.972 58.092 57.345 -0.374 0.000 1.243 67 W CB 0.767 30.116 29.460 -0.185 0.000 1.165 67 W HN 0.778 nan 8.180 nan 0.000 0.566 68 T N -1.504 113.082 114.554 0.054 0.000 2.930 68 T HA 0.316 4.667 4.350 0.000 0.000 0.290 68 T C 0.742 175.507 174.700 0.108 0.000 1.052 68 T CA -0.865 61.261 62.100 0.043 0.000 1.017 68 T CB 1.925 70.803 68.868 0.016 0.000 1.137 68 T HN 0.566 nan 8.240 nan 0.000 0.511 69 E N 0.349 120.585 120.200 0.060 0.000 2.049 69 E HA -0.257 4.093 4.350 0.000 0.000 0.198 69 E C 1.883 178.538 176.600 0.092 0.000 1.007 69 E CA 1.864 58.297 56.400 0.055 0.000 0.809 69 E CB -0.058 29.659 29.700 0.029 0.000 0.749 69 E HN 0.904 nan 8.360 nan 0.000 0.450 70 E N 0.600 120.860 120.200 0.101 0.000 2.118 70 E HA -0.224 4.126 4.350 0.000 0.000 0.195 70 E C 1.551 178.271 176.600 0.200 0.000 0.992 70 E CA 1.474 57.951 56.400 0.129 0.000 0.804 70 E CB 0.096 29.864 29.700 0.113 0.000 0.741 70 E HN 0.197 nan 8.360 nan 0.000 0.458 71 D N 0.294 120.854 120.400 0.266 0.000 2.178 71 D HA -0.120 4.520 4.640 0.000 0.000 0.202 71 D C 2.080 178.577 176.300 0.329 0.000 0.974 71 D CA 0.886 55.140 54.000 0.423 0.000 0.841 71 D CB -0.024 41.145 40.800 0.614 0.000 0.953 71 D HN 0.361 nan 8.370 nan 0.000 0.478 72 I N 1.498 122.214 120.570 0.244 0.000 2.202 72 I HA -0.221 3.949 4.170 0.000 0.000 0.242 72 I C 2.635 178.793 176.117 0.068 0.000 1.091 72 I CA 0.857 62.191 61.300 0.057 0.000 1.368 72 I CB -0.229 37.741 38.000 -0.049 0.000 1.058 72 I HN -0.101 nan 8.210 nan 0.000 0.410 73 A N 0.287 123.160 122.820 0.089 0.000 1.940 73 A HA -0.218 4.102 4.320 0.000 0.000 0.219 73 A C 2.368 180.007 177.584 0.092 0.000 1.176 73 A CA 2.551 54.636 52.037 0.080 0.000 0.631 73 A CB -1.044 18.003 19.000 0.079 0.000 0.814 73 A HN 0.407 nan 8.150 nan 0.000 0.446 74 T N -1.955 112.682 114.554 0.139 0.000 2.770 74 T HA -0.097 4.253 4.350 0.000 0.000 0.263 74 T C 1.796 176.583 174.700 0.145 0.000 1.039 74 T CA 1.408 63.617 62.100 0.181 0.000 1.142 74 T CB -0.416 68.657 68.868 0.341 0.000 0.868 74 T HN 0.581 nan 8.240 nan 0.000 0.435 75 Y N 2.856 123.042 120.300 -0.190 0.000 2.207 75 Y HA -0.197 4.353 4.550 0.000 0.000 0.287 75 Y C 2.304 178.136 175.900 -0.114 0.000 1.156 75 Y CA 1.236 59.148 58.100 -0.314 0.000 1.182 75 Y CB -0.576 37.508 38.460 -0.627 0.000 0.979 75 Y HN 0.110 nan 8.280 nan 0.000 0.521 76 V N -1.862 117.988 119.914 -0.107 0.000 2.626 76 V HA -0.148 3.972 4.120 0.000 0.000 0.252 76 V C 2.075 178.081 176.094 -0.146 0.000 1.067 76 V CA 1.883 64.091 62.300 -0.154 0.000 1.081 76 V CB -0.733 31.084 31.823 -0.009 0.000 0.686 76 V HN 0.115 nan 8.190 nan 0.000 0.468 77 K N 0.814 121.164 120.400 -0.083 0.000 2.147 77 K HA -0.016 4.304 4.320 0.000 0.000 0.205 77 K C 0.708 177.245 176.600 -0.104 0.000 1.049 77 K CA 1.593 57.836 56.287 -0.073 0.000 0.936 77 K CB -0.168 32.327 32.500 -0.009 0.000 0.722 77 K HN 0.717 nan 8.250 nan 0.000 0.446 78 D N -2.181 118.154 120.400 -0.108 0.000 2.492 78 D HA 0.085 4.725 4.640 0.000 0.000 0.229 78 D C -2.439 173.801 176.300 -0.099 0.000 1.345 78 D CA -1.199 52.742 54.000 -0.098 0.000 0.912 78 D CB 0.756 41.542 40.800 -0.024 0.000 1.526 78 D HN -0.230 nan 8.370 nan 0.000 0.505 79 P HA -0.101 nan 4.420 nan 0.000 0.215 79 P C 1.529 178.870 177.300 0.068 0.000 1.163 79 P CA 1.859 64.715 63.100 -0.406 0.000 0.894 79 P CB 0.156 31.510 31.700 -0.576 0.000 0.791 80 G N -0.275 108.563 108.800 0.064 0.000 2.450 80 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 80 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 80 G C 1.713 176.688 174.900 0.124 0.000 1.130 80 G CA 1.095 46.263 45.100 0.112 0.000 0.760 80 G HN 0.396 nan 8.290 nan 0.000 0.557 81 A N 0.462 123.350 122.820 0.113 0.000 1.873 81 A HA 0.083 4.403 4.320 0.000 0.000 0.215 81 A C 2.158 179.839 177.584 0.162 0.000 1.186 81 A CA 1.527 53.629 52.037 0.109 0.000 0.616 81 A CB -0.568 18.486 19.000 0.090 0.000 0.823 81 A HN 0.404 nan 8.150 nan 0.000 0.442 82 F N 0.723 120.729 119.950 0.095 0.000 2.126 82 F HA -0.159 4.368 4.527 0.000 0.000 0.299 82 F C 1.880 177.734 175.800 0.089 0.000 1.096 82 F CA 1.800 59.881 58.000 0.136 0.000 1.255 82 F CB -0.254 38.923 39.000 0.295 0.000 0.997 82 F HN 0.144 nan 8.300 nan 0.000 0.479 83 L N 0.113 121.543 121.223 0.345 0.000 2.046 83 L HA -0.225 4.115 4.340 0.000 0.000 0.208 83 L C 2.506 179.367 176.870 -0.015 0.000 1.077 83 L CA 1.467 56.398 54.840 0.152 0.000 0.747 83 L CB -0.770 41.426 42.059 0.228 0.000 0.896 83 L HN 0.045 nan 8.230 nan 0.000 0.432 84 K N 0.396 120.806 120.400 0.017 0.000 2.032 84 K HA -0.236 4.085 4.320 0.000 0.000 0.209 84 K C 2.045 178.604 176.600 -0.068 0.000 1.048 84 K CA 2.056 58.335 56.287 -0.014 0.000 0.927 84 K CB -0.169 32.339 32.500 0.013 0.000 0.712 84 K HN 0.517 nan 8.250 nan 0.000 0.441 85 E N 1.209 121.349 120.200 -0.100 0.000 2.028 85 E HA -0.162 4.188 4.350 0.000 0.000 0.191 85 E C 1.803 178.265 176.600 -0.231 0.000 0.988 85 E CA 1.040 57.350 56.400 -0.149 0.000 0.799 85 E CB -0.073 29.534 29.700 -0.156 0.000 0.755 85 E HN 0.009 nan 8.360 nan 0.000 0.447 86 K N 0.491 120.660 120.400 -0.384 0.000 2.097 86 K HA -0.024 4.296 4.320 0.000 0.000 0.205 86 K C 2.185 178.618 176.600 -0.279 0.000 1.050 86 K CA 0.950 56.971 56.287 -0.442 0.000 0.938 86 K CB -0.134 31.917 32.500 -0.749 0.000 0.718 86 K HN 0.280 nan 8.250 nan 0.000 0.442 87 L N 0.664 121.767 121.223 -0.200 0.000 2.492 87 L HA -0.018 4.322 4.340 0.000 0.000 0.223 87 L C 0.040 176.853 176.870 -0.096 0.000 1.132 87 L CA 0.070 54.831 54.840 -0.131 0.000 0.850 87 L CB -0.243 41.765 42.059 -0.084 0.000 0.966 87 L HN 0.196 nan 8.230 nan 0.000 0.454 88 D N 1.396 121.737 120.400 -0.098 0.000 2.705 88 D HA -0.220 4.420 4.640 0.000 0.000 0.240 88 D C -0.457 175.816 176.300 -0.046 0.000 1.137 88 D CA 0.764 54.724 54.000 -0.068 0.000 0.677 88 D CB -0.688 40.075 40.800 -0.061 0.000 1.049 88 D HN 0.372 nan 8.370 nan 0.000 0.427 89 D N 0.089 120.465 120.400 -0.039 0.000 2.375 89 D HA 0.162 4.802 4.640 0.000 0.000 0.241 89 D C 0.820 177.114 176.300 -0.009 0.000 1.361 89 D CA -0.505 53.482 54.000 -0.021 0.000 0.995 89 D CB 0.612 41.402 40.800 -0.018 0.000 1.312 89 D HN -0.005 nan 8.370 nan 0.000 0.576 90 K N 1.761 122.158 120.400 -0.005 0.000 2.442 90 K HA -0.139 4.181 4.320 0.000 0.000 0.199 90 K C 1.345 177.952 176.600 0.011 0.000 1.044 90 K CA 0.802 57.090 56.287 0.002 0.000 0.941 90 K CB 0.290 32.791 32.500 0.001 0.000 0.759 90 K HN 0.189 nan 8.250 nan 0.000 0.472 91 K N 0.485 120.893 120.400 0.013 0.000 2.440 91 K HA 0.196 4.516 4.320 0.000 0.000 0.206 91 K C -0.330 176.289 176.600 0.031 0.000 1.025 91 K CA -0.207 56.092 56.287 0.021 0.000 1.135 91 K CB 0.557 33.067 32.500 0.017 0.000 0.856 91 K HN -0.034 nan 8.250 nan 0.000 0.502 92 A N 2.332 125.171 122.820 0.032 0.000 2.520 92 A HA 0.145 4.465 4.320 0.000 0.000 0.245 92 A C -0.350 177.277 177.584 0.071 0.000 1.072 92 A CA 0.068 52.135 52.037 0.050 0.000 0.761 92 A CB 0.093 19.120 19.000 0.046 0.000 1.004 92 A HN 0.566 nan 8.150 nan 0.000 0.499 93 K N 1.062 121.516 120.400 0.090 0.000 2.477 93 K HA 0.721 5.042 4.320 0.000 0.000 0.255 93 K C -0.923 175.762 176.600 0.142 0.000 0.952 93 K CA -0.556 55.791 56.287 0.101 0.000 0.826 93 K CB 1.933 34.481 32.500 0.080 0.000 1.331 93 K HN 0.445 nan 8.250 nan 0.000 0.437 94 T N 0.192 114.835 114.554 0.149 0.000 2.912 94 T HA 0.194 4.544 4.350 0.000 0.000 0.288 94 T C -0.076 174.720 174.700 0.160 0.000 1.030 94 T CA -0.331 61.884 62.100 0.191 0.000 1.020 94 T CB 1.731 70.712 68.868 0.189 0.000 1.056 94 T HN 0.813 nan 8.240 nan 0.000 0.480 95 E N 2.293 122.608 120.200 0.193 0.000 2.415 95 E HA 0.248 4.598 4.350 0.000 0.000 0.197 95 E C 0.715 177.399 176.600 0.140 0.000 1.007 95 E CA 0.124 56.617 56.400 0.156 0.000 0.890 95 E CB 0.099 29.907 29.700 0.180 0.000 0.891 95 E HN 0.638 nan 8.360 nan 0.000 0.496 96 M N 1.113 120.811 119.600 0.164 0.000 2.429 96 M HA 0.185 4.665 4.480 0.000 0.000 0.334 96 M C -0.394 175.966 176.300 0.100 0.000 1.560 96 M CA -0.080 55.303 55.300 0.137 0.000 1.291 96 M CB 0.498 33.196 32.600 0.163 0.000 1.754 96 M HN 0.041 nan 8.290 nan 0.000 0.456 97 A N 6.625 129.506 122.820 0.101 0.000 3.118 97 A HA 0.388 4.708 4.320 0.000 0.000 0.256 97 A C -0.877 176.804 177.584 0.160 0.000 1.667 97 A CA -0.253 51.838 52.037 0.090 0.000 1.338 97 A CB -0.671 18.372 19.000 0.071 0.000 1.127 97 A HN 0.843 nan 8.150 nan 0.000 0.634 98 F N -0.081 119.839 119.950 -0.052 0.000 2.635 98 F HA 0.491 5.018 4.527 0.000 0.000 0.314 98 F C -1.103 174.642 175.800 -0.092 0.000 1.119 98 F CA -0.585 57.377 58.000 -0.063 0.000 1.000 98 F CB 1.434 40.399 39.000 -0.059 0.000 1.278 98 F HN 0.126 nan 8.300 nan 0.000 0.446 99 K N 5.621 125.447 120.400 -0.958 0.000 2.316 99 K HA 0.635 4.955 4.320 0.000 0.000 0.251 99 K C -1.842 174.293 176.600 -0.774 0.000 0.934 99 K CA -1.160 54.759 56.287 -0.613 0.000 0.802 99 K CB 2.782 35.062 32.500 -0.368 0.000 1.171 99 K HN 0.524 nan 8.250 nan 0.000 0.426 100 L N 2.757 123.752 121.223 -0.381 0.000 2.313 100 L HA 0.350 4.690 4.340 0.000 0.000 0.273 100 L C 0.744 177.530 176.870 -0.140 0.000 1.028 100 L CA 0.178 54.878 54.840 -0.233 0.000 0.871 100 L CB 0.819 42.888 42.059 0.017 0.000 1.242 100 L HN 0.881 nan 8.230 nan 0.000 0.434 101 A N 4.302 127.037 122.820 -0.141 0.000 1.908 101 A HA -0.071 4.249 4.320 0.000 0.000 0.218 101 A C 1.094 178.653 177.584 -0.041 0.000 1.181 101 A CA 1.306 53.293 52.037 -0.084 0.000 0.627 101 A CB -0.121 18.833 19.000 -0.078 0.000 0.818 101 A HN 0.617 nan 8.150 nan 0.000 0.445 102 K N -3.296 117.088 120.400 -0.028 0.000 2.426 102 K HA 0.476 4.796 4.320 0.000 0.000 0.251 102 K C 0.329 176.934 176.600 0.008 0.000 0.941 102 K CA 0.065 56.348 56.287 -0.006 0.000 0.808 102 K CB 1.721 34.218 32.500 -0.005 0.000 1.265 102 K HN 0.585 nan 8.250 nan 0.000 0.432 103 G N 1.159 109.970 108.800 0.017 0.000 2.195 103 G HA2 -0.245 3.715 3.960 0.000 0.000 0.224 103 G HA3 -0.245 3.715 3.960 0.000 0.000 0.224 103 G C 0.860 175.785 174.900 0.041 0.000 0.990 103 G CA 0.379 45.496 45.100 0.028 0.000 0.639 103 G HN 0.851 nan 8.290 nan 0.000 0.514 104 G N 1.572 110.394 108.800 0.037 0.000 2.599 104 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 104 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 104 G C 1.418 176.350 174.900 0.054 0.000 1.193 104 G CA 2.086 47.213 45.100 0.045 0.000 0.778 104 G HN 1.042 nan 8.290 nan 0.000 0.589 105 E N 0.429 120.659 120.200 0.050 0.000 2.204 105 E HA -0.055 4.295 4.350 0.000 0.000 0.195 105 E C 1.715 178.346 176.600 0.053 0.000 0.990 105 E CA 1.372 57.802 56.400 0.050 0.000 0.821 105 E CB -0.200 29.527 29.700 0.044 0.000 0.750 105 E HN 0.320 nan 8.360 nan 0.000 0.477 106 D N 0.590 121.022 120.400 0.053 0.000 2.123 106 D HA -0.093 4.548 4.640 0.000 0.000 0.200 106 D C 2.028 178.385 176.300 0.096 0.000 0.976 106 D CA 0.819 54.855 54.000 0.060 0.000 0.831 106 D CB -0.253 40.573 40.800 0.042 0.000 0.974 106 D HN 0.137 nan 8.370 nan 0.000 0.469 107 V N 0.774 120.752 119.914 0.107 0.000 2.548 107 V HA -0.132 3.988 4.120 0.000 0.000 0.249 107 V C 2.155 178.345 176.094 0.160 0.000 1.055 107 V CA 1.837 64.244 62.300 0.178 0.000 1.065 107 V CB -0.302 31.620 31.823 0.166 0.000 0.681 107 V HN 0.163 nan 8.190 nan 0.000 0.462 108 A N -0.271 122.601 122.820 0.087 0.000 1.898 108 A HA -0.001 4.319 4.320 0.000 0.000 0.216 108 A C 2.375 179.972 177.584 0.022 0.000 1.181 108 A CA 1.879 53.939 52.037 0.038 0.000 0.620 108 A CB -0.819 18.204 19.000 0.039 0.000 0.819 108 A HN 0.713 nan 8.150 nan 0.000 0.442 109 A N -1.505 121.344 122.820 0.049 0.000 1.930 109 A HA -0.065 4.255 4.320 0.000 0.000 0.217 109 A C 2.106 179.710 177.584 0.032 0.000 1.175 109 A CA 1.544 53.599 52.037 0.030 0.000 0.627 109 A CB -0.755 18.268 19.000 0.039 0.000 0.815 109 A HN 0.768 nan 8.150 nan 0.000 0.443 110 Y N -0.030 120.239 120.300 -0.051 0.000 2.293 110 Y HA -0.109 4.441 4.550 0.000 0.000 0.291 110 Y C 1.731 177.541 175.900 -0.149 0.000 1.137 110 Y CA 1.179 59.228 58.100 -0.086 0.000 1.202 110 Y CB -0.124 38.297 38.460 -0.066 0.000 0.990 110 Y HN 0.174 nan 8.280 nan 0.000 0.537 111 L N 0.223 121.252 121.223 -0.323 0.000 2.156 111 L HA -0.033 4.307 4.340 0.000 0.000 0.208 111 L C 2.567 179.218 176.870 -0.365 0.000 1.095 111 L CA 1.674 56.252 54.840 -0.438 0.000 0.770 111 L CB -1.811 40.098 42.059 -0.250 0.000 0.914 111 L HN 0.412 nan 8.230 nan 0.000 0.439 112 A N -1.033 121.643 122.820 -0.239 0.000 1.970 112 A HA -0.128 4.192 4.320 0.000 0.000 0.216 112 A C 2.477 179.936 177.584 -0.208 0.000 1.170 112 A CA 1.464 53.385 52.037 -0.193 0.000 0.645 112 A CB -0.498 18.437 19.000 -0.109 0.000 0.816 112 A HN 0.508 nan 8.150 nan 0.000 0.447 113 S N 0.254 115.825 115.700 -0.216 0.000 2.436 113 S HA -0.099 4.371 4.470 0.000 0.000 0.228 113 S C 1.783 176.241 174.600 -0.237 0.000 1.014 113 S CA 1.285 59.379 58.200 -0.177 0.000 0.950 113 S CB -1.047 62.095 63.200 -0.097 0.000 0.784 113 S HN 0.879 nan 8.310 nan 0.000 0.504 114 V N 1.461 121.136 119.914 -0.398 0.000 2.626 114 V HA -0.007 4.113 4.120 0.000 0.000 0.252 114 V C 2.507 178.445 176.094 -0.260 0.000 1.067 114 V CA 1.150 63.232 62.300 -0.364 0.000 1.081 114 V CB -1.510 29.978 31.823 -0.558 0.000 0.686 114 V HN 0.579 nan 8.190 nan 0.000 0.468 115 V N -1.994 117.703 119.914 -0.363 0.000 3.041 115 V HA 0.134 4.255 4.120 0.000 0.000 0.260 115 V C 1.360 177.380 176.094 -0.123 0.000 1.105 115 V CA 0.439 62.536 62.300 -0.339 0.000 1.125 115 V CB -0.949 30.567 31.823 -0.511 0.000 0.730 115 V HN 0.550 nan 8.190 nan 0.000 0.479 116 K N 0.000 120.330 120.400 -0.117 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 116 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543