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_A 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.917 174.900 0.028 0.000 0.946 1 G CA 0.000 45.116 45.100 0.026 0.000 0.502 2 D N 0.307 120.726 120.400 0.031 0.000 2.329 2 D HA 0.619 5.260 4.640 0.002 0.000 0.232 2 D C 1.173 177.503 176.300 0.049 0.000 1.088 2 D CA 0.277 54.296 54.000 0.031 0.000 0.835 2 D CB 1.517 42.329 40.800 0.021 0.000 1.078 2 D HN 0.548 nan 8.370 nan 0.000 0.495 3 A N 3.914 126.771 122.820 0.063 0.000 1.873 3 A HA 0.011 4.332 4.320 0.002 0.000 0.215 3 A C 2.040 179.681 177.584 0.094 0.000 1.186 3 A CA 1.686 53.795 52.037 0.119 0.000 0.616 3 A CB -0.589 18.475 19.000 0.107 0.000 0.823 3 A HN 0.625 nan 8.150 nan 0.000 0.442 4 A N -0.518 122.327 122.820 0.041 0.000 1.933 4 A HA -0.155 4.165 4.320 0.002 0.000 0.218 4 A C 2.146 179.702 177.584 -0.046 0.000 1.175 4 A CA 1.924 53.959 52.037 -0.003 0.000 0.628 4 A CB -0.395 18.605 19.000 -0.001 0.000 0.814 4 A HN 0.508 nan 8.150 nan 0.000 0.444 5 K N -0.937 119.448 120.400 -0.026 0.000 2.103 5 K HA -0.057 4.264 4.320 0.002 0.000 0.204 5 K C 2.046 178.611 176.600 -0.058 0.000 1.052 5 K CA 0.914 57.179 56.287 -0.035 0.000 0.945 5 K CB -0.371 32.123 32.500 -0.009 0.000 0.722 5 K HN 0.441 nan 8.250 nan 0.000 0.443 6 G N 0.897 109.676 108.800 -0.036 0.000 2.432 6 G HA2 -0.292 3.669 3.960 0.002 0.000 0.219 6 G HA3 -0.292 3.669 3.960 0.002 0.000 0.219 6 G C 1.248 175.975 174.900 -0.289 0.000 1.135 6 G CA 0.817 45.903 45.100 -0.023 0.000 0.767 6 G HN 0.439 nan 8.290 nan 0.000 0.550 7 E N 0.514 120.350 120.200 -0.607 0.000 2.085 7 E HA -0.156 4.195 4.350 0.002 0.000 0.194 7 E C 2.317 178.653 176.600 -0.440 0.000 0.994 7 E CA 1.217 56.960 56.400 -1.094 0.000 0.801 7 E CB -0.052 29.225 29.700 -0.704 0.000 0.743 7 E HN 0.438 nan 8.360 nan 0.000 0.453 8 K N 0.067 120.331 120.400 -0.227 0.000 2.155 8 K HA -0.058 4.263 4.320 0.002 0.000 0.203 8 K C 1.954 178.514 176.600 -0.066 0.000 1.052 8 K CA 0.948 57.168 56.287 -0.110 0.000 0.948 8 K CB 0.140 32.596 32.500 -0.073 0.000 0.728 8 K HN 0.064 nan 8.250 nan 0.000 0.448 9 E N 0.335 120.503 120.200 -0.053 0.000 2.274 9 E HA -0.114 4.236 4.350 0.002 0.000 0.194 9 E C 1.458 178.062 176.600 0.007 0.000 0.996 9 E CA 0.567 56.962 56.400 -0.010 0.000 0.840 9 E CB -0.107 29.603 29.700 0.017 0.000 0.772 9 E HN 0.237 nan 8.360 nan 0.000 0.491 10 F N 3.640 123.516 119.950 -0.122 0.000 2.583 10 F HA -0.150 4.377 4.527 0.001 0.000 0.297 10 F C 1.608 177.369 175.800 -0.065 0.000 1.131 10 F CA 1.076 59.033 58.000 -0.072 0.000 1.467 10 F CB -0.210 38.744 39.000 -0.078 0.000 1.097 10 F HN 0.054 nan 8.300 nan 0.000 0.586 11 N N 0.218 118.874 118.700 -0.073 0.000 2.443 11 N HA -0.215 4.526 4.740 0.002 0.000 0.184 11 N C 1.286 176.670 175.510 -0.210 0.000 1.037 11 N CA 1.191 54.177 53.050 -0.107 0.000 0.896 11 N CB -0.607 37.844 38.487 -0.060 0.000 0.959 11 N HN 0.163 nan 8.380 nan 0.000 0.442 12 K N -0.751 119.493 120.400 -0.259 0.000 2.426 12 K HA 0.248 4.569 4.320 0.002 0.000 0.193 12 K C 0.901 177.168 176.600 -0.556 0.000 1.028 12 K CA 0.170 56.230 56.287 -0.379 0.000 1.047 12 K CB 0.149 32.510 32.500 -0.231 0.000 0.821 12 K HN 0.278 nan 8.250 nan 0.000 0.513 13 C N -0.044 118.856 119.300 -0.667 0.000 2.820 13 C HA 0.082 4.543 4.460 0.002 0.000 0.323 13 C C 1.963 176.627 174.990 -0.543 0.000 1.279 13 C CA -0.297 58.287 59.018 -0.723 0.000 1.790 13 C CB -0.103 26.744 27.740 -1.489 0.000 2.328 13 C HN 0.492 nan 8.230 nan 0.000 0.579 14 K N 1.366 121.440 120.400 -0.543 0.000 2.442 14 K HA -0.076 4.245 4.320 0.002 0.000 0.198 14 K C 1.250 177.780 176.600 -0.117 0.000 1.042 14 K CA 1.618 57.804 56.287 -0.167 0.000 0.958 14 K CB -0.479 32.021 32.500 -0.001 0.000 0.766 14 K HN 0.301 nan 8.250 nan 0.000 0.474 15 T N -0.146 114.295 114.554 -0.189 0.000 2.962 15 T HA -0.066 4.285 4.350 0.002 0.000 0.270 15 T C 1.389 176.001 174.700 -0.145 0.000 1.088 15 T CA 1.136 63.142 62.100 -0.156 0.000 1.127 15 T CB -0.141 68.596 68.868 -0.219 0.000 0.883 15 T HN 0.445 nan 8.240 nan 0.000 0.493 16 C N -0.727 118.464 119.300 -0.182 0.000 3.637 16 C HA 0.306 4.767 4.460 0.002 0.000 0.439 16 C C 0.627 175.452 174.990 -0.275 0.000 1.443 16 C CA -0.630 58.248 59.018 -0.235 0.000 2.037 16 C CB -0.019 27.511 27.740 -0.350 0.000 2.957 16 C HN 0.481 nan 8.230 nan 0.000 0.669 17 H N 0.467 119.488 119.070 -0.082 0.000 2.573 17 H HA 0.590 5.147 4.556 0.002 0.000 0.351 17 H C -0.454 174.920 175.328 0.075 0.000 1.163 17 H CA 0.348 56.384 56.048 -0.021 0.000 1.205 17 H CB 1.881 31.643 29.762 -0.000 0.000 1.605 17 H HN 0.147 nan 8.280 nan 0.000 0.525 18 S N 0.934 116.771 115.700 0.229 0.000 2.726 18 S HA 0.585 5.056 4.470 0.002 0.000 0.308 18 S C 0.102 174.785 174.600 0.138 0.000 1.115 18 S CA -0.768 57.542 58.200 0.184 0.000 0.965 18 S CB 1.365 64.621 63.200 0.092 0.000 1.145 18 S HN 0.407 nan 8.310 nan 0.000 0.532 19 I N 1.994 122.610 120.570 0.076 0.000 2.563 19 I HA 0.393 4.564 4.170 0.002 0.000 0.276 19 I C -1.495 174.646 176.117 0.040 0.000 1.074 19 I CA -0.061 61.251 61.300 0.021 0.000 1.124 19 I CB 0.653 38.590 38.000 -0.105 0.000 1.225 19 I HN 0.345 nan 8.210 nan 0.000 0.482 20 I N 4.676 125.258 120.570 0.020 0.000 2.389 20 I HA 0.522 4.693 4.170 0.002 0.000 0.288 20 I C 0.727 176.668 176.117 -0.294 0.000 0.999 20 I CA -0.294 60.964 61.300 -0.070 0.000 1.129 20 I CB 1.870 39.851 38.000 -0.031 0.000 1.288 20 I HN 0.546 nan 8.210 nan 0.000 0.444 21 A N 8.004 130.529 122.820 -0.491 0.000 2.346 21 A HA 0.420 4.741 4.320 0.002 0.000 0.252 21 A C -1.640 175.644 177.584 -0.500 0.000 1.089 21 A CA -0.951 50.497 52.037 -0.983 0.000 0.797 21 A CB -0.290 18.303 19.000 -0.679 0.000 1.047 21 A HN 0.587 nan 8.150 nan 0.000 0.494 22 P HA -0.124 nan 4.420 nan 0.000 0.220 22 P C 0.399 177.630 177.300 -0.115 0.000 1.148 22 P CA 1.567 64.559 63.100 -0.179 0.000 0.803 22 P CB -0.082 31.556 31.700 -0.103 0.000 0.782 23 D N -1.783 118.543 120.400 -0.123 0.000 2.349 23 D HA 0.088 4.729 4.640 0.002 0.000 0.224 23 D C 1.446 177.706 176.300 -0.067 0.000 1.029 23 D CA 0.623 54.579 54.000 -0.072 0.000 0.879 23 D CB -0.859 39.907 40.800 -0.056 0.000 0.906 23 D HN 0.255 nan 8.370 nan 0.000 0.528 24 G N -0.637 108.111 108.800 -0.087 0.000 2.213 24 G HA2 -0.260 3.701 3.960 0.002 0.000 0.236 24 G HA3 -0.260 3.701 3.960 0.002 0.000 0.236 24 G C 0.448 175.312 174.900 -0.061 0.000 0.991 24 G CA 0.116 45.181 45.100 -0.057 0.000 0.629 24 G HN 0.435 nan 8.290 nan 0.000 0.517 25 T N 1.952 116.459 114.554 -0.078 0.000 2.867 25 T HA 0.358 4.709 4.350 0.002 0.000 0.297 25 T C 0.332 175.000 174.700 -0.053 0.000 0.989 25 T CA 0.508 62.575 62.100 -0.056 0.000 1.159 25 T CB 0.911 69.747 68.868 -0.054 0.000 0.928 25 T HN 0.394 nan 8.240 nan 0.000 0.538 26 E N 3.073 123.259 120.200 -0.022 0.000 1.893 26 E HA 0.159 4.510 4.350 0.002 0.000 0.269 26 E C 0.792 177.397 176.600 0.008 0.000 1.129 26 E CA -0.207 56.189 56.400 -0.006 0.000 0.904 26 E CB 0.278 29.982 29.700 0.007 0.000 1.077 26 E HN 0.634 nan 8.360 nan 0.000 0.407 27 I N 1.532 122.109 120.570 0.012 0.000 2.286 27 I HA -0.102 4.068 4.170 0.002 0.000 0.245 27 I C 0.556 176.692 176.117 0.031 0.000 1.104 27 I CA 0.770 62.085 61.300 0.025 0.000 1.397 27 I CB 0.290 38.312 38.000 0.036 0.000 1.072 27 I HN 0.174 nan 8.210 nan 0.000 0.417 28 V N 1.594 121.528 119.914 0.033 0.000 2.525 28 V HA 0.209 4.330 4.120 0.002 0.000 0.299 28 V C -0.161 175.986 176.094 0.088 0.000 1.034 28 V CA -0.969 61.375 62.300 0.074 0.000 0.863 28 V CB 1.775 33.667 31.823 0.116 0.000 0.999 28 V HN 0.109 nan 8.190 nan 0.000 0.423 29 K N 3.536 123.982 120.400 0.077 0.000 2.273 29 K HA 0.612 4.933 4.320 0.002 0.000 0.287 29 K C 0.394 177.042 176.600 0.079 0.000 1.089 29 K CA 0.092 56.417 56.287 0.063 0.000 0.909 29 K CB 0.653 33.178 32.500 0.041 0.000 1.123 29 K HN 0.910 nan 8.250 nan 0.000 0.473 30 G N 2.308 111.161 108.800 0.088 0.000 3.252 30 G HA2 0.667 4.628 3.960 0.002 0.000 0.181 30 G HA3 0.667 4.628 3.960 0.002 0.000 0.181 30 G C -1.086 173.838 174.900 0.039 0.000 1.187 30 G CA -0.479 44.667 45.100 0.076 0.000 0.886 30 G HN 0.689 nan 8.290 nan 0.000 0.615 31 A N -1.059 121.771 122.820 0.017 0.000 2.298 31 A HA 0.752 5.073 4.320 0.002 0.000 0.302 31 A C 0.227 177.814 177.584 0.006 0.000 1.177 31 A CA -0.426 51.609 52.037 -0.003 0.000 0.912 31 A CB 0.817 19.795 19.000 -0.035 0.000 1.331 31 A HN 0.427 nan 8.150 nan 0.000 0.504 32 K N -0.366 120.039 120.400 0.009 0.000 2.646 32 K HA 0.144 4.465 4.320 0.002 0.000 0.206 32 K C 0.496 177.134 176.600 0.064 0.000 1.069 32 K CA 0.617 56.928 56.287 0.040 0.000 1.067 32 K CB 0.522 33.056 32.500 0.058 0.000 0.807 32 K HN 0.769 nan 8.250 nan 0.000 0.482 33 T N -3.144 111.415 114.554 0.010 0.000 3.060 33 T HA 0.171 4.522 4.350 0.002 0.000 0.249 33 T C 0.925 175.685 174.700 0.100 0.000 1.079 33 T CA -0.291 61.846 62.100 0.063 0.000 1.013 33 T CB 0.634 69.500 68.868 -0.003 0.000 0.975 33 T HN 0.106 nan 8.240 nan 0.000 0.518 34 G N 2.105 110.801 108.800 -0.173 0.000 2.489 34 G HA2 0.677 4.638 3.960 0.002 0.000 0.327 34 G HA3 0.677 4.638 3.960 0.002 0.000 0.327 34 G C -3.093 171.519 174.900 -0.480 0.000 1.189 34 G CA -2.075 42.733 45.100 -0.485 0.000 0.962 34 G HN 0.022 nan 8.290 nan 0.000 0.486 35 P HA 0.103 nan 4.420 nan 0.000 0.274 35 P C -0.242 176.911 177.300 -0.245 0.000 1.237 35 P CA -0.795 61.925 63.100 -0.634 0.000 0.793 35 P CB 0.787 32.027 31.700 -0.767 0.000 0.977 36 N N 1.054 119.477 118.700 -0.462 0.000 2.356 36 N HA -0.065 4.676 4.740 0.002 0.000 0.252 36 N C 0.529 175.828 175.510 -0.352 0.000 1.241 36 N CA 0.564 53.370 53.050 -0.407 0.000 0.861 36 N CB -0.192 37.921 38.487 -0.623 0.000 1.075 36 N HN 0.337 nan 8.380 nan 0.000 0.461 37 L N 2.824 123.942 121.223 -0.175 0.000 2.728 37 L HA 0.147 4.488 4.340 0.002 0.000 0.238 37 L C 0.120 176.896 176.870 -0.156 0.000 1.143 37 L CA -0.460 54.261 54.840 -0.197 0.000 0.937 37 L CB -0.300 41.632 42.059 -0.212 0.000 1.225 37 L HN 0.559 nan 8.230 nan 0.000 0.507 38 Y N 1.513 121.695 120.300 -0.196 0.000 2.632 38 Y HA 0.239 4.790 4.550 0.002 0.000 0.329 38 Y C 1.444 177.287 175.900 -0.094 0.000 1.174 38 Y CA 0.873 58.883 58.100 -0.151 0.000 1.469 38 Y CB 0.648 39.052 38.460 -0.094 0.000 1.242 38 Y HN 0.270 nan 8.280 nan 0.000 0.540 39 G N 3.833 112.352 108.800 -0.469 0.000 2.168 39 G HA2 -0.332 3.629 3.960 0.002 0.000 0.257 39 G HA3 -0.332 3.629 3.960 0.002 0.000 0.257 39 G C 0.731 175.584 174.900 -0.078 0.000 0.997 39 G CA 0.536 45.500 45.100 -0.226 0.000 0.708 39 G HN 0.976 nan 8.290 nan 0.000 0.520 40 V N -0.229 119.615 119.914 -0.118 0.000 2.871 40 V HA 0.161 4.282 4.120 0.002 0.000 0.256 40 V C 1.673 177.754 176.094 -0.020 0.000 1.082 40 V CA 1.333 63.601 62.300 -0.054 0.000 1.105 40 V CB 0.140 31.855 31.823 -0.179 0.000 0.713 40 V HN 0.395 nan 8.190 nan 0.000 0.473 41 V N 2.439 122.306 119.914 -0.079 0.000 2.425 41 V HA 0.506 4.627 4.120 0.002 0.000 0.276 41 V C 1.461 177.547 176.094 -0.013 0.000 1.017 41 V CA 1.070 63.348 62.300 -0.037 0.000 1.062 41 V CB -0.378 31.393 31.823 -0.086 0.000 0.997 41 V HN 0.722 nan 8.190 nan 0.000 0.476 42 G N 4.393 113.205 108.800 0.019 0.000 2.176 42 G HA2 -0.236 3.725 3.960 0.002 0.000 0.232 42 G HA3 -0.236 3.725 3.960 0.002 0.000 0.232 42 G C 0.332 175.234 174.900 0.003 0.000 0.986 42 G CA 0.202 45.292 45.100 -0.018 0.000 0.643 42 G HN 0.726 nan 8.290 nan 0.000 0.522 43 R N 0.958 121.504 120.500 0.075 0.000 2.428 43 R HA 0.573 4.914 4.340 0.002 0.000 0.294 43 R C 0.141 176.486 176.300 0.076 0.000 1.000 43 R CA -0.022 56.138 56.100 0.098 0.000 0.960 43 R CB 0.529 30.932 30.300 0.171 0.000 1.076 43 R HN 0.068 nan 8.270 nan 0.000 0.475 44 T N 2.799 117.367 114.554 0.024 0.000 2.902 44 T HA 0.104 4.455 4.350 0.002 0.000 0.301 44 T C 0.167 174.867 174.700 -0.001 0.000 1.012 44 T CA 0.211 62.288 62.100 -0.038 0.000 1.151 44 T CB 0.805 69.660 68.868 -0.021 0.000 0.946 44 T HN 0.702 nan 8.240 nan 0.000 0.542 45 A N 2.787 125.541 122.820 -0.110 0.000 2.540 45 A HA 0.485 4.806 4.320 0.002 0.000 0.239 45 A C 1.495 179.019 177.584 -0.100 0.000 1.061 45 A CA 0.107 52.113 52.037 -0.051 0.000 0.758 45 A CB -0.745 18.145 19.000 -0.183 0.000 0.991 45 A HN 1.765 nan 8.150 nan 0.000 0.502 46 G N 2.004 110.671 108.800 -0.222 0.000 2.314 46 G HA2 -0.125 3.836 3.960 0.002 0.000 0.292 46 G HA3 -0.125 3.836 3.960 0.002 0.000 0.292 46 G C 0.497 175.057 174.900 -0.566 0.000 1.059 46 G CA 1.224 45.711 45.100 -1.021 0.000 0.982 46 G HN 2.196 nan 8.290 nan 0.000 0.505 47 T N -4.290 110.207 114.554 -0.095 0.000 3.130 47 T HA 0.269 4.620 4.350 0.002 0.000 0.288 47 T C 0.697 175.559 174.700 0.270 0.000 0.936 47 T CA -0.037 62.123 62.100 0.100 0.000 0.897 47 T CB 0.336 69.240 68.868 0.059 0.000 1.178 47 T HN 0.636 nan 8.240 nan 0.000 0.543 48 Y N 5.339 125.851 120.300 0.352 0.000 2.802 48 Y HA 0.258 4.809 4.550 0.002 0.000 0.333 48 Y C -2.053 174.037 175.900 0.316 0.000 1.244 48 Y CA -2.091 56.196 58.100 0.312 0.000 1.558 48 Y CB 0.289 38.925 38.460 0.293 0.000 1.233 48 Y HN 0.119 nan 8.280 nan 0.000 0.547 49 P HA -0.088 nan 4.420 nan 0.000 0.266 49 P C -0.566 176.758 177.300 0.041 0.000 1.195 49 P CA 0.349 63.374 63.100 -0.124 0.000 0.768 49 P CB 0.427 31.983 31.700 -0.239 0.000 0.838 50 E N -1.312 118.951 120.200 0.105 0.000 2.476 50 E HA -0.250 4.101 4.350 0.002 0.000 0.251 50 E C -0.687 176.023 176.600 0.183 0.000 1.130 50 E CA 0.431 56.901 56.400 0.117 0.000 0.736 50 E CB -1.784 27.965 29.700 0.082 0.000 1.298 50 E HN 0.400 nan 8.360 nan 0.000 0.400 51 F N 0.791 120.788 119.950 0.078 0.000 2.518 51 F HA 0.314 4.842 4.527 0.002 0.000 0.323 51 F C -0.246 175.526 175.800 -0.046 0.000 1.129 51 F CA -0.923 57.056 58.000 -0.034 0.000 0.920 51 F CB 1.092 39.999 39.000 -0.156 0.000 1.160 51 F HN -0.323 nan 8.300 nan 0.000 0.440 52 K N 6.946 126.921 120.400 -0.709 0.000 2.231 52 K HA 0.170 4.491 4.320 0.002 0.000 0.275 52 K C -1.197 175.301 176.600 -0.170 0.000 1.105 52 K CA -0.300 55.822 56.287 -0.275 0.000 0.931 52 K CB 0.605 32.949 32.500 -0.259 0.000 1.296 52 K HN 0.570 nan 8.250 nan 0.000 0.446 53 Y N 1.305 121.724 120.300 0.199 0.000 2.300 53 Y HA 0.105 4.656 4.550 0.001 0.000 0.328 53 Y C 1.280 177.284 175.900 0.173 0.000 1.270 53 Y CA -0.096 58.194 58.100 0.317 0.000 1.352 53 Y CB 0.652 39.313 38.460 0.335 0.000 1.286 53 Y HN 0.210 nan 8.280 nan 0.000 0.536 54 K N 1.706 122.316 120.400 0.351 0.000 2.276 54 K HA -0.065 4.256 4.320 0.002 0.000 0.259 54 K C 0.813 177.536 176.600 0.204 0.000 1.001 54 K CA 0.201 56.620 56.287 0.221 0.000 0.927 54 K CB 0.484 33.100 32.500 0.194 0.000 0.969 54 K HN 0.840 nan 8.250 nan 0.000 0.490 55 D N 0.846 121.327 120.400 0.135 0.000 2.178 55 D HA -0.132 4.509 4.640 0.002 0.000 0.201 55 D C 0.986 177.334 176.300 0.080 0.000 0.980 55 D CA 1.421 55.480 54.000 0.098 0.000 0.842 55 D CB -0.014 40.829 40.800 0.070 0.000 0.948 55 D HN 0.309 nan 8.370 nan 0.000 0.472 56 S N 0.755 116.507 115.700 0.087 0.000 2.368 56 S HA -0.091 4.380 4.470 0.002 0.000 0.225 56 S C 2.151 176.781 174.600 0.049 0.000 1.030 56 S CA 0.683 58.920 58.200 0.062 0.000 0.999 56 S CB -0.380 62.869 63.200 0.082 0.000 0.844 56 S HN 0.366 nan 8.310 nan 0.000 0.459 57 I N 1.547 122.179 120.570 0.103 0.000 2.394 57 I HA -0.136 4.035 4.170 0.002 0.000 0.251 57 I C 1.897 177.996 176.117 -0.031 0.000 1.136 57 I CA 0.964 62.310 61.300 0.076 0.000 1.425 57 I CB -0.054 38.065 38.000 0.197 0.000 1.079 57 I HN 0.099 nan 8.210 nan 0.000 0.425 58 V N 1.311 121.216 119.914 -0.016 0.000 2.358 58 V HA -0.251 3.870 4.120 0.002 0.000 0.246 58 V C 2.727 178.796 176.094 -0.041 0.000 1.047 58 V CA 1.790 64.055 62.300 -0.059 0.000 1.035 58 V CB -1.019 30.808 31.823 0.006 0.000 0.658 58 V HN 0.574 nan 8.190 nan 0.000 0.452 59 A N -0.230 122.577 122.820 -0.022 0.000 1.972 59 A HA -0.189 4.132 4.320 0.002 0.000 0.219 59 A C 2.144 179.693 177.584 -0.058 0.000 1.169 59 A CA 1.962 53.981 52.037 -0.030 0.000 0.635 59 A CB -0.519 18.468 19.000 -0.022 0.000 0.810 59 A HN 0.464 nan 8.150 nan 0.000 0.446 60 L N -0.030 121.140 121.223 -0.088 0.000 2.046 60 L HA -0.006 4.335 4.340 0.002 0.000 0.208 60 L C 2.292 179.106 176.870 -0.094 0.000 1.077 60 L CA 2.347 57.093 54.840 -0.158 0.000 0.747 60 L CB -0.895 41.008 42.059 -0.259 0.000 0.896 60 L HN 0.269 nan 8.230 nan 0.000 0.432 61 G N -1.547 107.211 108.800 -0.071 0.000 2.511 61 G HA2 -0.075 3.886 3.960 0.002 0.000 0.217 61 G HA3 -0.075 3.886 3.960 0.002 0.000 0.217 61 G C 1.539 176.425 174.900 -0.025 0.000 1.133 61 G CA 0.493 45.572 45.100 -0.034 0.000 0.792 61 G HN 0.596 nan 8.290 nan 0.000 0.539 62 A N 1.245 124.046 122.820 -0.031 0.000 2.067 62 A HA 0.057 4.378 4.320 0.002 0.000 0.219 62 A C 2.470 180.044 177.584 -0.016 0.000 1.158 62 A CA 1.942 53.967 52.037 -0.020 0.000 0.661 62 A CB -0.410 18.580 19.000 -0.017 0.000 0.801 62 A HN 0.680 nan 8.150 nan 0.000 0.452 63 S N -2.125 113.564 115.700 -0.019 0.000 2.671 63 S HA 0.406 4.877 4.470 0.002 0.000 0.220 63 S C 1.285 175.888 174.600 0.005 0.000 0.951 63 S CA 0.971 59.163 58.200 -0.013 0.000 0.932 63 S CB -0.226 62.958 63.200 -0.027 0.000 0.777 63 S HN 1.767 nan 8.310 nan 0.000 0.508 64 G N 0.648 109.453 108.800 0.009 0.000 2.259 64 G HA2 -0.236 3.725 3.960 0.002 0.000 0.217 64 G HA3 -0.236 3.725 3.960 0.002 0.000 0.217 64 G C -0.099 174.803 174.900 0.004 0.000 1.001 64 G CA -0.246 44.855 45.100 0.002 0.000 0.627 64 G HN 0.591 nan 8.290 nan 0.000 0.501 65 F N 2.801 122.662 119.950 -0.148 0.000 2.578 65 F HA 0.525 5.053 4.527 0.001 0.000 0.381 65 F C 0.543 176.181 175.800 -0.269 0.000 1.069 65 F CA 0.399 58.272 58.000 -0.212 0.000 1.231 65 F CB 0.609 39.451 39.000 -0.264 0.000 1.086 65 F HN 0.523 nan 8.300 nan 0.000 0.564 66 A N 6.602 128.933 122.820 -0.815 0.000 2.355 66 A HA 0.481 4.802 4.320 0.002 0.000 0.317 66 A C -1.453 175.530 177.584 -1.002 0.000 1.094 66 A CA -0.715 50.922 52.037 -0.668 0.000 0.764 66 A CB 0.398 19.209 19.000 -0.315 0.000 1.230 66 A HN 0.901 nan 8.150 nan 0.000 0.448 67 W N 1.447 122.458 121.300 -0.481 0.000 2.158 67 W HA 0.405 5.065 4.660 0.001 0.000 0.339 67 W C 1.009 177.376 176.519 -0.254 0.000 1.294 67 W CA 0.934 58.070 57.345 -0.347 0.000 1.231 67 W CB 0.962 30.339 29.460 -0.139 0.000 1.143 67 W HN 0.805 nan 8.180 nan 0.000 0.571 68 T N -2.098 112.532 114.554 0.127 0.000 2.907 68 T HA 0.313 4.664 4.350 0.002 0.000 0.290 68 T C 0.594 175.359 174.700 0.107 0.000 1.066 68 T CA -0.866 61.272 62.100 0.063 0.000 1.012 68 T CB 1.856 70.737 68.868 0.022 0.000 1.184 68 T HN 0.553 nan 8.240 nan 0.000 0.522 69 E N 0.217 120.450 120.200 0.054 0.000 2.085 69 E HA -0.197 4.153 4.350 0.002 0.000 0.194 69 E C 1.855 178.501 176.600 0.076 0.000 0.994 69 E CA 1.430 57.856 56.400 0.042 0.000 0.801 69 E CB 0.011 29.723 29.700 0.020 0.000 0.743 69 E HN 0.845 nan 8.360 nan 0.000 0.453 70 E N 0.766 121.023 120.200 0.094 0.000 2.047 70 E HA -0.207 4.144 4.350 0.002 0.000 0.191 70 E C 1.525 178.237 176.600 0.185 0.000 0.987 70 E CA 1.235 57.706 56.400 0.119 0.000 0.799 70 E CB 0.141 29.907 29.700 0.110 0.000 0.752 70 E HN 0.193 nan 8.360 nan 0.000 0.449 71 D N 0.505 121.064 120.400 0.265 0.000 2.178 71 D HA -0.140 4.501 4.640 0.002 0.000 0.202 71 D C 2.118 178.587 176.300 0.282 0.000 0.974 71 D CA 0.832 55.079 54.000 0.413 0.000 0.841 71 D CB -0.099 41.114 40.800 0.688 0.000 0.953 71 D HN 0.342 nan 8.370 nan 0.000 0.478 72 I N 1.601 122.286 120.570 0.191 0.000 2.179 72 I HA -0.253 3.918 4.170 0.002 0.000 0.242 72 I C 2.664 178.787 176.117 0.009 0.000 1.088 72 I CA 0.930 62.210 61.300 -0.032 0.000 1.357 72 I CB -0.301 37.625 38.000 -0.123 0.000 1.051 72 I HN -0.088 nan 8.210 nan 0.000 0.409 73 A N 0.390 123.239 122.820 0.048 0.000 1.917 73 A HA -0.250 4.071 4.320 0.002 0.000 0.219 73 A C 2.359 179.978 177.584 0.059 0.000 1.182 73 A CA 2.741 54.808 52.037 0.050 0.000 0.633 73 A CB -1.099 17.940 19.000 0.065 0.000 0.819 73 A HN 0.434 nan 8.150 nan 0.000 0.448 74 T N -2.189 112.425 114.554 0.101 0.000 2.937 74 T HA -0.044 4.307 4.350 0.002 0.000 0.260 74 T C 1.772 176.523 174.700 0.085 0.000 1.051 74 T CA 1.257 63.440 62.100 0.139 0.000 1.141 74 T CB -0.355 68.690 68.868 0.295 0.000 0.879 74 T HN 0.597 nan 8.240 nan 0.000 0.459 75 Y N 1.784 121.908 120.300 -0.294 0.000 2.181 75 Y HA -0.081 4.470 4.550 0.001 0.000 0.288 75 Y C 2.208 178.008 175.900 -0.167 0.000 1.146 75 Y CA 0.652 58.471 58.100 -0.467 0.000 1.164 75 Y CB -0.649 37.389 38.460 -0.703 0.000 0.982 75 Y HN -0.040 nan 8.280 nan 0.000 0.515 76 V N 0.702 120.516 119.914 -0.168 0.000 2.626 76 V HA -0.256 3.864 4.120 0.002 0.000 0.252 76 V C 2.082 178.059 176.094 -0.196 0.000 1.067 76 V CA 2.132 64.306 62.300 -0.209 0.000 1.081 76 V CB -0.409 31.388 31.823 -0.045 0.000 0.686 76 V HN 0.395 nan 8.190 nan 0.000 0.468 77 K N -0.432 119.893 120.400 -0.125 0.000 2.155 77 K HA -0.055 4.266 4.320 0.002 0.000 0.203 77 K C 0.562 177.078 176.600 -0.140 0.000 1.052 77 K CA 1.227 57.445 56.287 -0.116 0.000 0.948 77 K CB 0.169 32.644 32.500 -0.042 0.000 0.728 77 K HN 0.305 nan 8.250 nan 0.000 0.448 78 D N -1.493 118.833 120.400 -0.124 0.000 2.491 78 D HA 0.082 4.723 4.640 0.002 0.000 0.232 78 D C -2.496 173.757 176.300 -0.079 0.000 1.334 78 D CA -1.372 52.567 54.000 -0.103 0.000 0.909 78 D CB 1.123 41.905 40.800 -0.029 0.000 1.513 78 D HN -0.233 nan 8.370 nan 0.000 0.514 79 P HA -0.016 nan 4.420 nan 0.000 0.215 79 P C 1.441 178.802 177.300 0.101 0.000 1.153 79 P CA 1.255 64.160 63.100 -0.325 0.000 0.853 79 P CB 0.307 31.609 31.700 -0.664 0.000 0.788 80 G N -0.115 108.725 108.800 0.065 0.000 2.422 80 G HA2 -0.167 3.794 3.960 0.002 0.000 0.218 80 G HA3 -0.167 3.794 3.960 0.002 0.000 0.218 80 G C 1.666 176.635 174.900 0.115 0.000 1.140 80 G CA 0.859 46.023 45.100 0.107 0.000 0.775 80 G HN 0.351 nan 8.290 nan 0.000 0.545 81 A N 0.312 123.193 122.820 0.103 0.000 1.929 81 A HA 0.165 4.486 4.320 0.002 0.000 0.216 81 A C 2.088 179.754 177.584 0.136 0.000 1.176 81 A CA 1.245 53.337 52.037 0.092 0.000 0.628 81 A CB -0.480 18.562 19.000 0.071 0.000 0.816 81 A HN 0.353 nan 8.150 nan 0.000 0.444 82 F N 0.818 120.817 119.950 0.081 0.000 2.069 82 F HA -0.198 4.330 4.527 0.001 0.000 0.298 82 F C 1.928 177.772 175.800 0.073 0.000 1.113 82 F CA 1.939 60.012 58.000 0.122 0.000 1.214 82 F CB -0.275 38.898 39.000 0.287 0.000 0.978 82 F HN 0.151 nan 8.300 nan 0.000 0.474 83 L N 0.216 121.605 121.223 0.277 0.000 2.017 83 L HA -0.253 4.087 4.340 0.002 0.000 0.208 83 L C 2.529 179.373 176.870 -0.044 0.000 1.073 83 L CA 1.610 56.512 54.840 0.103 0.000 0.745 83 L CB -0.817 41.374 42.059 0.220 0.000 0.894 83 L HN 0.088 nan 8.230 nan 0.000 0.432 84 K N 0.035 120.433 120.400 -0.003 0.000 2.044 84 K HA -0.279 4.042 4.320 0.002 0.000 0.210 84 K C 1.997 178.546 176.600 -0.086 0.000 1.049 84 K CA 1.860 58.128 56.287 -0.032 0.000 0.927 84 K CB -0.318 32.178 32.500 -0.006 0.000 0.713 84 K HN 0.368 nan 8.250 nan 0.000 0.443 85 E N 1.240 121.368 120.200 -0.120 0.000 2.038 85 E HA -0.186 4.165 4.350 0.002 0.000 0.195 85 E C 1.977 178.435 176.600 -0.236 0.000 1.000 85 E CA 1.246 57.549 56.400 -0.162 0.000 0.803 85 E CB 0.234 29.836 29.700 -0.164 0.000 0.750 85 E HN 0.124 nan 8.360 nan 0.000 0.448 86 K N 0.128 120.291 120.400 -0.395 0.000 2.097 86 K HA -0.117 4.204 4.320 0.002 0.000 0.205 86 K C 2.227 178.668 176.600 -0.265 0.000 1.050 86 K CA 0.832 56.871 56.287 -0.414 0.000 0.938 86 K CB -0.164 31.935 32.500 -0.667 0.000 0.718 86 K HN 0.275 nan 8.250 nan 0.000 0.442 87 L N 0.543 121.637 121.223 -0.215 0.000 2.418 87 L HA -0.008 4.333 4.340 0.002 0.000 0.218 87 L C 0.109 176.919 176.870 -0.100 0.000 1.125 87 L CA 0.228 54.984 54.840 -0.140 0.000 0.835 87 L CB -0.173 41.824 42.059 -0.103 0.000 0.953 87 L HN 0.234 nan 8.230 nan 0.000 0.454 88 D N 1.238 121.578 120.400 -0.100 0.000 2.716 88 D HA -0.194 4.447 4.640 0.002 0.000 0.239 88 D C -0.435 175.836 176.300 -0.050 0.000 1.125 88 D CA 0.854 54.812 54.000 -0.070 0.000 0.681 88 D CB -0.502 40.262 40.800 -0.060 0.000 1.070 88 D HN 0.332 nan 8.370 nan 0.000 0.432 89 D N -0.050 120.322 120.400 -0.046 0.000 2.736 89 D HA 0.169 4.810 4.640 0.002 0.000 0.243 89 D C 1.012 177.302 176.300 -0.017 0.000 1.304 89 D CA -0.526 53.457 54.000 -0.027 0.000 0.934 89 D CB 1.042 41.828 40.800 -0.024 0.000 1.382 89 D HN -0.090 nan 8.370 nan 0.000 0.571 90 K N 1.879 122.273 120.400 -0.011 0.000 2.209 90 K HA -0.042 4.279 4.320 0.002 0.000 0.204 90 K C 1.158 177.761 176.600 0.005 0.000 1.048 90 K CA 0.756 57.041 56.287 -0.003 0.000 0.940 90 K CB 0.403 32.901 32.500 -0.003 0.000 0.729 90 K HN 0.285 nan 8.250 nan 0.000 0.451 91 K N 0.876 121.280 120.400 0.007 0.000 2.444 91 K HA 0.154 4.475 4.320 0.002 0.000 0.193 91 K C 0.340 176.954 176.600 0.023 0.000 1.024 91 K CA -0.124 56.172 56.287 0.015 0.000 1.077 91 K CB 0.419 32.927 32.500 0.013 0.000 0.833 91 K HN 0.074 nan 8.250 nan 0.000 0.517 92 A N 2.356 125.189 122.820 0.022 0.000 2.565 92 A HA -0.001 4.319 4.320 0.002 0.000 0.237 92 A C -0.031 177.588 177.584 0.059 0.000 1.053 92 A CA 0.669 52.729 52.037 0.038 0.000 0.755 92 A CB 0.154 19.175 19.000 0.035 0.000 0.980 92 A HN 0.130 nan 8.150 nan 0.000 0.506 93 K N 0.370 120.816 120.400 0.077 0.000 2.395 93 K HA 0.650 4.971 4.320 0.002 0.000 0.247 93 K C -0.648 176.031 176.600 0.132 0.000 0.973 93 K CA -0.529 55.812 56.287 0.090 0.000 0.828 93 K CB 2.261 34.805 32.500 0.074 0.000 1.272 93 K HN 0.723 nan 8.250 nan 0.000 0.439 94 T N -0.059 114.579 114.554 0.140 0.000 2.893 94 T HA 0.212 4.563 4.350 0.002 0.000 0.291 94 T C 0.142 174.935 174.700 0.155 0.000 1.028 94 T CA -0.511 61.700 62.100 0.186 0.000 0.995 94 T CB 1.312 70.302 68.868 0.203 0.000 1.051 94 T HN 0.477 nan 8.240 nan 0.000 0.470 95 E N 2.656 122.969 120.200 0.189 0.000 2.447 95 E HA 0.067 4.418 4.350 0.002 0.000 0.195 95 E C 0.699 177.380 176.600 0.136 0.000 1.028 95 E CA 0.086 56.577 56.400 0.153 0.000 0.876 95 E CB 0.206 30.010 29.700 0.174 0.000 0.885 95 E HN 0.633 nan 8.360 nan 0.000 0.500 96 M N 1.425 121.120 119.600 0.159 0.000 2.383 96 M HA 0.211 4.692 4.480 0.002 0.000 0.337 96 M C -0.546 175.804 176.300 0.083 0.000 1.422 96 M CA -0.085 55.290 55.300 0.125 0.000 1.333 96 M CB 0.235 32.931 32.600 0.160 0.000 1.488 96 M HN -0.209 nan 8.290 nan 0.000 0.454 97 A N 6.325 129.198 122.820 0.087 0.000 2.880 97 A HA 0.575 4.896 4.320 0.002 0.000 0.328 97 A C -1.184 176.492 177.584 0.153 0.000 1.440 97 A CA -0.377 51.706 52.037 0.077 0.000 1.068 97 A CB -0.314 18.723 19.000 0.061 0.000 1.163 97 A HN 0.838 nan 8.150 nan 0.000 0.510 98 F N 1.209 121.124 119.950 -0.058 0.000 2.660 98 F HA 0.428 4.956 4.527 0.001 0.000 0.320 98 F C -1.578 174.165 175.800 -0.094 0.000 1.099 98 F CA -0.692 57.268 58.000 -0.067 0.000 1.061 98 F CB 1.294 40.252 39.000 -0.069 0.000 1.300 98 F HN 0.306 nan 8.300 nan 0.000 0.479 99 K N 6.335 126.094 120.400 -1.069 0.000 2.345 99 K HA 0.636 4.957 4.320 0.002 0.000 0.255 99 K C -1.642 174.276 176.600 -1.136 0.000 0.934 99 K CA -1.162 54.658 56.287 -0.778 0.000 0.801 99 K CB 2.834 35.086 32.500 -0.415 0.000 1.137 99 K HN 0.567 nan 8.250 nan 0.000 0.424 100 L N 2.530 123.351 121.223 -0.670 0.000 2.276 100 L HA 0.319 4.660 4.340 0.002 0.000 0.286 100 L C 0.847 177.592 176.870 -0.208 0.000 1.061 100 L CA 0.469 55.101 54.840 -0.348 0.000 0.807 100 L CB 1.186 43.224 42.059 -0.036 0.000 1.177 100 L HN 0.897 nan 8.230 nan 0.000 0.429 101 A N 5.393 128.125 122.820 -0.146 0.000 1.898 101 A HA 0.089 4.410 4.320 0.002 0.000 0.214 101 A C 0.883 178.439 177.584 -0.047 0.000 1.183 101 A CA 1.100 53.081 52.037 -0.093 0.000 0.622 101 A CB -0.094 18.866 19.000 -0.066 0.000 0.824 101 A HN 0.704 nan 8.150 nan 0.000 0.444 102 K N -3.130 117.256 120.400 -0.023 0.000 2.533 102 K HA 0.463 4.784 4.320 0.002 0.000 0.272 102 K C 0.081 176.688 176.600 0.011 0.000 0.985 102 K CA 0.025 56.309 56.287 -0.005 0.000 0.876 102 K CB 1.193 33.692 32.500 -0.002 0.000 1.452 102 K HN 1.038 nan 8.250 nan 0.000 0.439 103 G N 0.656 109.467 108.800 0.017 0.000 2.163 103 G HA2 -0.205 3.756 3.960 0.002 0.000 0.213 103 G HA3 -0.205 3.756 3.960 0.002 0.000 0.213 103 G C 0.747 175.670 174.900 0.038 0.000 0.991 103 G CA 0.510 45.627 45.100 0.028 0.000 0.653 103 G HN 0.936 nan 8.290 nan 0.000 0.518 104 G N 0.174 108.992 108.800 0.031 0.000 2.446 104 G HA2 -0.144 3.817 3.960 0.002 0.000 0.217 104 G HA3 -0.144 3.817 3.960 0.002 0.000 0.217 104 G C 1.248 176.174 174.900 0.043 0.000 1.168 104 G CA 1.648 46.768 45.100 0.034 0.000 0.771 104 G HN 0.574 nan 8.290 nan 0.000 0.551 105 E N 0.068 120.293 120.200 0.042 0.000 2.072 105 E HA -0.104 4.247 4.350 0.002 0.000 0.191 105 E C 2.099 178.728 176.600 0.048 0.000 0.985 105 E CA 1.024 57.449 56.400 0.043 0.000 0.801 105 E CB 0.072 29.794 29.700 0.037 0.000 0.750 105 E HN 0.314 nan 8.360 nan 0.000 0.452 106 D N -0.205 120.225 120.400 0.051 0.000 2.123 106 D HA -0.113 4.528 4.640 0.002 0.000 0.200 106 D C 2.079 178.440 176.300 0.102 0.000 0.976 106 D CA 0.728 54.764 54.000 0.061 0.000 0.831 106 D CB -0.188 40.637 40.800 0.042 0.000 0.974 106 D HN 0.051 nan 8.370 nan 0.000 0.469 107 V N 1.797 121.779 119.914 0.113 0.000 2.343 107 V HA -0.241 3.880 4.120 0.002 0.000 0.247 107 V C 2.608 178.797 176.094 0.157 0.000 1.051 107 V CA 1.792 64.206 62.300 0.189 0.000 1.036 107 V CB -0.935 30.994 31.823 0.178 0.000 0.654 107 V HN 0.162 nan 8.190 nan 0.000 0.451 108 A N 0.204 123.069 122.820 0.076 0.000 1.883 108 A HA -0.161 4.160 4.320 0.002 0.000 0.217 108 A C 2.437 180.024 177.584 0.005 0.000 1.186 108 A CA 2.348 54.398 52.037 0.022 0.000 0.624 108 A CB -0.845 18.167 19.000 0.021 0.000 0.822 108 A HN 0.593 nan 8.150 nan 0.000 0.444 109 A N -1.617 121.223 122.820 0.033 0.000 1.898 109 A HA -0.076 4.245 4.320 0.002 0.000 0.216 109 A C 2.151 179.745 177.584 0.017 0.000 1.181 109 A CA 1.659 53.708 52.037 0.019 0.000 0.620 109 A CB -0.811 18.213 19.000 0.040 0.000 0.819 109 A HN 0.778 nan 8.150 nan 0.000 0.442 110 Y N 0.711 120.981 120.300 -0.050 0.000 2.181 110 Y HA -0.150 4.401 4.550 0.001 0.000 0.288 110 Y C 1.828 177.646 175.900 -0.136 0.000 1.146 110 Y CA 1.752 59.803 58.100 -0.081 0.000 1.164 110 Y CB -0.394 38.029 38.460 -0.062 0.000 0.982 110 Y HN 0.210 nan 8.280 nan 0.000 0.515 111 L N -0.224 120.790 121.223 -0.347 0.000 2.141 111 L HA -0.163 4.177 4.340 0.002 0.000 0.209 111 L C 2.752 179.388 176.870 -0.390 0.000 1.094 111 L CA 1.103 55.664 54.840 -0.464 0.000 0.763 111 L CB -0.910 40.985 42.059 -0.274 0.000 0.908 111 L HN 0.319 nan 8.230 nan 0.000 0.437 112 A N -0.172 122.496 122.820 -0.253 0.000 1.968 112 A HA -0.160 4.161 4.320 0.002 0.000 0.217 112 A C 2.468 179.918 177.584 -0.224 0.000 1.169 112 A CA 1.641 53.554 52.037 -0.206 0.000 0.638 112 A CB -0.484 18.444 19.000 -0.119 0.000 0.812 112 A HN 0.487 nan 8.150 nan 0.000 0.446 113 S N -1.220 114.340 115.700 -0.233 0.000 2.527 113 S HA 0.046 4.517 4.470 0.002 0.000 0.222 113 S C 1.517 175.977 174.600 -0.233 0.000 0.985 113 S CA 0.862 58.953 58.200 -0.182 0.000 0.921 113 S CB -0.072 63.065 63.200 -0.104 0.000 0.772 113 S HN 0.189 nan 8.310 nan 0.000 0.529 114 V N 2.171 121.857 119.914 -0.380 0.000 2.871 114 V HA -0.041 4.080 4.120 0.002 0.000 0.256 114 V C 2.481 178.398 176.094 -0.294 0.000 1.082 114 V CA 1.384 63.456 62.300 -0.380 0.000 1.105 114 V CB 0.221 31.675 31.823 -0.616 0.000 0.713 114 V HN 0.669 nan 8.190 nan 0.000 0.473 115 V N -0.681 118.997 119.914 -0.393 0.000 2.788 115 V HA 0.033 4.154 4.120 0.002 0.000 0.251 115 V C 1.541 177.565 176.094 -0.117 0.000 1.068 115 V CA 0.990 63.083 62.300 -0.345 0.000 1.090 115 V CB -0.749 30.788 31.823 -0.477 0.000 0.710 115 V HN 0.608 nan 8.190 nan 0.000 0.467 116 K N 0.000 120.328 120.400 -0.120 0.000 2.780 116 K HA 0.000 4.321 4.320 0.002 0.000 0.191 116 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 116 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543