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 1yhq_1_O DATA FIRST_RESID 1 DATA SEQUENCE SKTNPRLSSL IADLKSAARS SGGAVWGDVA ERLEKPRRTH AEVNLGRIER DATA SEQUENCE YAQEDETVVV PGKVLGSGVL QKDVTVAAVD FSGTAETKID QVGEAVSLEQ DATA SEQUENCE AIENNPEGSH VRVIR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.604 174.600 0.006 0.000 1.055 1 S CA 0.000 58.204 58.200 0.006 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 K N 0.919 121.326 120.400 0.012 0.000 2.319 2 K HA 0.395 4.715 4.320 -0.000 0.000 0.265 2 K C 0.914 177.519 176.600 0.009 0.000 1.000 2 K CA -0.082 56.214 56.287 0.015 0.000 0.943 2 K CB 0.875 33.391 32.500 0.026 0.000 0.950 2 K HN 0.354 nan 8.250 nan 0.000 0.485 3 T N 0.317 114.875 114.554 0.007 0.000 3.018 3 T HA -0.031 4.319 4.350 -0.000 0.000 0.246 3 T C 0.438 175.142 174.700 0.006 0.000 1.026 3 T CA 0.090 62.192 62.100 0.004 0.000 1.081 3 T CB 0.042 68.910 68.868 0.001 0.000 0.970 3 T HN 0.429 nan 8.240 nan 0.000 0.475 4 N N 2.339 121.045 118.700 0.009 0.000 2.431 4 N HA 0.125 4.865 4.740 -0.000 0.000 0.265 4 N C -2.123 173.392 175.510 0.009 0.000 1.184 4 N CA -1.724 51.332 53.050 0.010 0.000 0.943 4 N CB 1.675 40.170 38.487 0.014 0.000 1.080 4 N HN 0.040 nan 8.380 nan 0.000 0.477 5 P HA -0.024 nan 4.420 nan 0.000 0.220 5 P C 0.883 178.184 177.300 0.001 0.000 1.148 5 P CA 1.128 64.230 63.100 0.003 0.000 0.803 5 P CB 0.374 32.075 31.700 0.002 0.000 0.782 6 R N -0.898 119.603 120.500 0.002 0.000 2.073 6 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 6 R C 2.127 178.425 176.300 -0.002 0.000 1.120 6 R CA 0.838 56.937 56.100 -0.001 0.000 0.967 6 R CB -1.366 28.935 30.300 0.002 0.000 0.862 6 R HN 0.171 nan 8.270 nan 0.000 0.436 7 L N 0.918 122.144 121.223 0.006 0.000 2.083 7 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 7 L C 2.258 179.131 176.870 0.005 0.000 1.083 7 L CA 1.699 56.544 54.840 0.009 0.000 0.752 7 L CB -0.591 41.486 42.059 0.030 0.000 0.899 7 L HN 0.003 nan 8.230 nan 0.000 0.433 8 S N -1.387 114.316 115.700 0.006 0.000 2.368 8 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 8 S C 2.057 176.654 174.600 -0.005 0.000 1.030 8 S CA 1.523 59.725 58.200 0.004 0.000 0.999 8 S CB -0.247 62.955 63.200 0.005 0.000 0.844 8 S HN 0.663 nan 8.310 nan 0.000 0.459 9 S N 1.443 117.137 115.700 -0.010 0.000 2.371 9 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 9 S C 1.718 176.300 174.600 -0.030 0.000 1.029 9 S CA 1.037 59.226 58.200 -0.018 0.000 0.978 9 S CB -0.523 62.666 63.200 -0.018 0.000 0.833 9 S HN 0.460 nan 8.310 nan 0.000 0.466 10 L N 2.345 123.548 121.223 -0.033 0.000 2.013 10 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 10 L C 1.866 178.705 176.870 -0.052 0.000 1.073 10 L CA 1.681 56.490 54.840 -0.053 0.000 0.753 10 L CB -0.739 41.291 42.059 -0.048 0.000 0.890 10 L HN 0.304 nan 8.230 nan 0.000 0.432 11 I N -0.527 120.025 120.570 -0.030 0.000 2.286 11 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 11 I C 2.531 178.639 176.117 -0.015 0.000 1.115 11 I CA 1.174 62.464 61.300 -0.018 0.000 1.392 11 I CB -0.588 37.410 38.000 -0.003 0.000 1.065 11 I HN 0.404 nan 8.210 nan 0.000 0.418 12 A N 0.346 123.156 122.820 -0.017 0.000 1.929 12 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 12 A C 1.945 179.514 177.584 -0.025 0.000 1.176 12 A CA 1.683 53.711 52.037 -0.014 0.000 0.628 12 A CB -0.452 18.541 19.000 -0.012 0.000 0.816 12 A HN 0.327 nan 8.150 nan 0.000 0.444 13 D N 0.220 120.592 120.400 -0.046 0.000 2.117 13 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 13 D C 1.930 178.174 176.300 -0.092 0.000 0.987 13 D CA 0.993 54.949 54.000 -0.072 0.000 0.829 13 D CB -0.367 40.374 40.800 -0.099 0.000 0.961 13 D HN 0.428 nan 8.370 nan 0.000 0.460 14 L N 0.603 121.770 121.223 -0.093 0.000 2.079 14 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 14 L C 2.398 179.290 176.870 0.036 0.000 1.081 14 L CA 1.217 56.016 54.840 -0.068 0.000 0.752 14 L CB -0.151 41.899 42.059 -0.015 0.000 0.896 14 L HN -0.019 nan 8.230 nan 0.000 0.433 15 K N -1.005 119.410 120.400 0.024 0.000 2.031 15 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 15 K C 2.385 179.009 176.600 0.040 0.000 1.049 15 K CA 1.407 57.720 56.287 0.042 0.000 0.939 15 K CB -0.249 32.266 32.500 0.025 0.000 0.717 15 K HN 0.070 nan 8.250 nan 0.000 0.438 16 S N 0.662 116.371 115.700 0.015 0.000 2.387 16 S HA -0.194 4.276 4.470 -0.000 0.000 0.230 16 S C 2.004 176.622 174.600 0.030 0.000 1.035 16 S CA 1.410 59.618 58.200 0.013 0.000 1.014 16 S CB -0.192 63.005 63.200 -0.006 0.000 0.836 16 S HN 0.392 nan 8.310 nan 0.000 0.466 17 A N 0.921 123.759 122.820 0.031 0.000 1.897 17 A HA 0.314 4.634 4.320 -0.000 0.000 0.215 17 A C 2.400 180.090 177.584 0.176 0.000 1.181 17 A CA 1.591 53.676 52.037 0.079 0.000 0.620 17 A CB -1.193 17.806 19.000 -0.003 0.000 0.821 17 A HN 0.714 nan 8.150 nan 0.000 0.443 18 A N -0.382 122.555 122.820 0.194 0.000 2.015 18 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 18 A C 2.226 179.864 177.584 0.090 0.000 1.163 18 A CA 1.405 53.543 52.037 0.170 0.000 0.646 18 A CB -0.308 18.784 19.000 0.155 0.000 0.806 18 A HN 0.560 nan 8.150 nan 0.000 0.448 19 R N -0.865 119.677 120.500 0.070 0.000 2.075 19 R HA 0.055 4.395 4.340 -0.000 0.000 0.220 19 R C 2.480 178.804 176.300 0.040 0.000 1.118 19 R CA 1.280 57.407 56.100 0.044 0.000 0.986 19 R CB -0.288 30.032 30.300 0.033 0.000 0.884 19 R HN 0.444 nan 8.270 nan 0.000 0.439 20 S N 0.582 116.308 115.700 0.044 0.000 2.329 20 S HA -0.014 4.456 4.470 -0.000 0.000 0.215 20 S C 1.223 175.850 174.600 0.045 0.000 1.031 20 S CA 0.851 59.073 58.200 0.037 0.000 0.985 20 S CB -0.026 63.193 63.200 0.033 0.000 0.917 20 S HN 0.167 nan 8.310 nan 0.000 0.441 21 S N 0.202 115.942 115.700 0.066 0.000 2.549 21 S HA 0.419 4.889 4.470 -0.000 0.000 0.260 21 S C 1.497 176.133 174.600 0.059 0.000 1.217 21 S CA -0.044 58.198 58.200 0.071 0.000 1.001 21 S CB -0.018 63.248 63.200 0.110 0.000 1.059 21 S HN 0.521 nan 8.310 nan 0.000 0.537 22 G N -0.400 108.428 108.800 0.047 0.000 3.088 22 G HA2 0.366 4.326 3.960 -0.000 0.000 0.217 22 G HA3 0.366 4.326 3.960 -0.000 0.000 0.217 22 G C 0.578 175.473 174.900 -0.007 0.000 1.159 22 G CA -0.027 45.082 45.100 0.015 0.000 0.760 22 G HN 0.797 nan 8.290 nan 0.000 0.550 23 G N 0.170 108.983 108.800 0.023 0.000 2.178 23 G HA2 0.381 4.341 3.960 -0.000 0.000 0.244 23 G HA3 0.381 4.341 3.960 -0.000 0.000 0.244 23 G C 0.881 175.736 174.900 -0.076 0.000 1.213 23 G CA 0.424 45.478 45.100 -0.077 0.000 0.912 23 G HN 0.443 nan 8.290 nan 0.000 0.474 24 A N 2.135 124.855 122.820 -0.166 0.000 2.192 24 A HA 0.260 4.580 4.320 -0.000 0.000 0.208 24 A C 2.346 179.845 177.584 -0.141 0.000 1.220 24 A CA 1.138 53.111 52.037 -0.108 0.000 0.900 24 A CB -0.034 18.905 19.000 -0.101 0.000 0.937 24 A HN 1.238 nan 8.150 nan 0.000 0.487 25 V N -3.339 116.393 119.914 -0.303 0.000 2.307 25 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 25 V C 2.162 178.183 176.094 -0.123 0.000 1.045 25 V CA 1.537 63.641 62.300 -0.326 0.000 1.024 25 V CB -1.726 29.721 31.823 -0.626 0.000 0.651 25 V HN 0.683 nan 8.190 nan 0.000 0.449 26 W N 1.568 122.857 121.300 -0.018 0.000 2.338 26 W HA -0.000 4.659 4.660 -0.000 0.000 0.304 26 W C 2.677 179.183 176.519 -0.022 0.000 1.212 26 W CA 0.601 57.934 57.345 -0.019 0.000 1.264 26 W CB -0.730 28.723 29.460 -0.012 0.000 1.142 26 W HN 0.383 nan 8.180 nan 0.000 0.512 27 G N -0.439 108.478 108.800 0.195 0.000 2.448 27 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 27 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 27 G C 0.860 175.797 174.900 0.062 0.000 1.135 27 G CA 1.358 46.520 45.100 0.104 0.000 0.784 27 G HN 0.192 nan 8.290 nan 0.000 0.543 28 D N -0.241 120.184 120.400 0.042 0.000 2.103 28 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 28 D C 2.642 178.956 176.300 0.024 0.000 0.978 28 D CA 0.519 54.526 54.000 0.011 0.000 0.829 28 D CB 0.049 40.834 40.800 -0.026 0.000 0.981 28 D HN 0.091 nan 8.370 nan 0.000 0.464 29 V N 0.599 120.552 119.914 0.065 0.000 2.515 29 V HA -0.172 3.948 4.120 -0.000 0.000 0.250 29 V C 2.370 178.480 176.094 0.027 0.000 1.058 29 V CA 1.583 63.921 62.300 0.063 0.000 1.064 29 V CB -0.647 31.280 31.823 0.174 0.000 0.675 29 V HN 0.272 nan 8.190 nan 0.000 0.461 30 A N -0.314 122.538 122.820 0.053 0.000 1.898 30 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 30 A C 2.188 179.776 177.584 0.007 0.000 1.181 30 A CA 1.816 53.868 52.037 0.026 0.000 0.620 30 A CB -0.424 18.603 19.000 0.044 0.000 0.819 30 A HN 0.579 nan 8.150 nan 0.000 0.442 31 E N -1.022 119.186 120.200 0.013 0.000 2.106 31 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 31 E C 2.283 178.886 176.600 0.004 0.000 0.984 31 E CA 1.187 57.593 56.400 0.011 0.000 0.806 31 E CB -0.068 29.639 29.700 0.011 0.000 0.750 31 E HN 0.425 nan 8.360 nan 0.000 0.458 32 R N 1.068 121.557 120.500 -0.019 0.000 2.115 32 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 32 R C 1.865 178.100 176.300 -0.109 0.000 1.100 32 R CA 1.155 57.233 56.100 -0.037 0.000 0.980 32 R CB -0.518 29.748 30.300 -0.057 0.000 0.875 32 R HN 0.193 nan 8.270 nan 0.000 0.445 33 L N 0.012 121.132 121.223 -0.172 0.000 2.217 33 L HA -0.008 4.332 4.340 -0.000 0.000 0.211 33 L C 2.081 178.983 176.870 0.053 0.000 1.107 33 L CA 1.284 55.957 54.840 -0.279 0.000 0.783 33 L CB -0.356 41.590 42.059 -0.188 0.000 0.919 33 L HN 0.285 nan 8.230 nan 0.000 0.442 34 E N 0.095 120.325 120.200 0.051 0.000 2.204 34 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 34 E C 0.638 177.305 176.600 0.111 0.000 0.989 34 E CA 0.491 56.936 56.400 0.076 0.000 0.824 34 E CB 0.255 29.979 29.700 0.041 0.000 0.756 34 E HN 0.383 nan 8.360 nan 0.000 0.477 35 K N 1.098 121.580 120.400 0.135 0.000 2.187 35 K HA 0.096 4.416 4.320 -0.000 0.000 0.247 35 K C -2.467 174.219 176.600 0.143 0.000 1.019 35 K CA -1.594 54.768 56.287 0.125 0.000 0.893 35 K CB -0.040 32.528 32.500 0.114 0.000 1.025 35 K HN -0.170 nan 8.250 nan 0.000 0.500 36 P HA -0.017 nan 4.420 nan 0.000 0.265 36 P C -0.028 177.118 177.300 -0.258 0.000 1.187 36 P CA 0.333 63.391 63.100 -0.069 0.000 0.766 36 P CB 0.481 32.156 31.700 -0.042 0.000 0.820 37 R N 2.669 122.907 120.500 -0.436 0.000 2.117 37 R HA -0.232 4.108 4.340 -0.000 0.000 0.243 37 R C 2.208 178.291 176.300 -0.362 0.000 1.143 37 R CA 1.781 57.459 56.100 -0.703 0.000 0.968 37 R CB -0.383 29.694 30.300 -0.373 0.000 0.863 37 R HN 0.571 nan 8.270 nan 0.000 0.444 38 R N 0.259 120.654 120.500 -0.175 0.000 2.193 38 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 38 R C 1.826 178.109 176.300 -0.029 0.000 1.110 38 R CA 1.786 57.839 56.100 -0.079 0.000 0.988 38 R CB -0.646 29.625 30.300 -0.048 0.000 0.871 38 R HN 0.214 nan 8.270 nan 0.000 0.458 39 T N -2.402 112.148 114.554 -0.007 0.000 3.067 39 T HA 0.009 4.359 4.350 -0.000 0.000 0.257 39 T C 0.601 175.396 174.700 0.159 0.000 1.105 39 T CA -0.176 61.966 62.100 0.070 0.000 1.104 39 T CB -0.434 68.484 68.868 0.084 0.000 0.925 39 T HN 0.367 nan 8.240 nan 0.000 0.498 40 H N 1.453 120.519 119.070 -0.006 0.000 2.929 40 H HA 0.436 4.992 4.556 -0.000 0.000 0.358 40 H C 0.737 176.058 175.328 -0.011 0.000 1.111 40 H CA -0.473 55.569 56.048 -0.009 0.000 1.409 40 H CB 0.501 30.255 29.762 -0.014 0.000 1.373 40 H HN 0.463 nan 8.280 nan 0.000 0.610 41 A N 2.529 125.404 122.820 0.093 0.000 2.425 41 A HA 0.118 4.438 4.320 -0.000 0.000 0.249 41 A C -0.047 177.557 177.584 0.034 0.000 1.084 41 A CA -0.292 51.770 52.037 0.041 0.000 0.781 41 A CB 0.155 19.159 19.000 0.007 0.000 1.019 41 A HN 0.826 nan 8.150 nan 0.000 0.490 42 E N 1.558 121.774 120.200 0.027 0.000 2.518 42 E HA 0.406 4.756 4.350 -0.000 0.000 0.240 42 E C -1.438 175.174 176.600 0.020 0.000 0.996 42 E CA -0.359 56.052 56.400 0.019 0.000 0.768 42 E CB 1.647 31.360 29.700 0.022 0.000 1.329 42 E HN 0.387 nan 8.360 nan 0.000 0.408 43 V N 2.535 122.458 119.914 0.015 0.000 2.435 43 V HA 0.318 4.438 4.120 -0.000 0.000 0.290 43 V C 0.288 176.402 176.094 0.035 0.000 1.030 43 V CA -1.044 61.274 62.300 0.029 0.000 0.881 43 V CB 1.435 33.278 31.823 0.033 0.000 0.983 43 V HN 0.551 nan 8.190 nan 0.000 0.445 44 N N 2.513 121.236 118.700 0.038 0.000 2.476 44 N HA 0.442 5.182 4.740 -0.000 0.000 0.275 44 N C 1.117 176.652 175.510 0.041 0.000 1.190 44 N CA -0.597 52.476 53.050 0.038 0.000 0.977 44 N CB 2.033 40.538 38.487 0.029 0.000 1.200 44 N HN 0.504 nan 8.380 nan 0.000 0.515 45 L N 0.568 121.816 121.223 0.042 0.000 2.079 45 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 45 L C 2.355 179.234 176.870 0.014 0.000 1.081 45 L CA 1.396 56.259 54.840 0.038 0.000 0.752 45 L CB -0.812 41.269 42.059 0.036 0.000 0.896 45 L HN 0.683 nan 8.230 nan 0.000 0.433 46 G N -0.128 108.673 108.800 0.003 0.000 2.475 46 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 46 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 46 G C 1.807 176.677 174.900 -0.049 0.000 1.125 46 G CA 0.844 45.931 45.100 -0.023 0.000 0.755 46 G HN 0.308 nan 8.290 nan 0.000 0.565 47 R N -0.226 120.265 120.500 -0.014 0.000 2.119 47 R HA 0.173 4.513 4.340 -0.000 0.000 0.222 47 R C 2.503 178.809 176.300 0.009 0.000 1.088 47 R CA 0.512 56.610 56.100 -0.004 0.000 0.984 47 R CB -0.201 30.149 30.300 0.083 0.000 0.884 47 R HN 0.423 nan 8.270 nan 0.000 0.447 48 I N 0.703 121.293 120.570 0.033 0.000 2.202 48 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 48 I C 2.297 178.421 176.117 0.011 0.000 1.091 48 I CA 1.218 62.551 61.300 0.054 0.000 1.368 48 I CB -0.282 37.758 38.000 0.065 0.000 1.058 48 I HN 0.200 nan 8.210 nan 0.000 0.410 49 E N 1.521 121.707 120.200 -0.023 0.000 2.118 49 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 49 E C 2.224 178.762 176.600 -0.104 0.000 0.992 49 E CA 1.523 57.895 56.400 -0.045 0.000 0.804 49 E CB -0.209 29.464 29.700 -0.045 0.000 0.741 49 E HN 0.244 nan 8.360 nan 0.000 0.458 50 R N -1.527 118.839 120.500 -0.224 0.000 2.119 50 R HA -0.053 4.287 4.340 -0.000 0.000 0.222 50 R C 1.035 177.053 176.300 -0.469 0.000 1.088 50 R CA 1.259 57.094 56.100 -0.441 0.000 0.984 50 R CB 0.006 29.849 30.300 -0.761 0.000 0.884 50 R HN 0.353 nan 8.270 nan 0.000 0.447 51 Y N -1.289 119.019 120.300 0.013 0.000 2.527 51 Y HA 0.431 4.981 4.550 -0.000 0.000 0.247 51 Y C 0.419 176.328 175.900 0.014 0.000 1.138 51 Y CA -0.641 57.466 58.100 0.012 0.000 1.228 51 Y CB 0.937 39.403 38.460 0.009 0.000 1.252 51 Y HN 0.031 nan 8.280 nan 0.000 0.531 52 A N 1.513 124.407 122.820 0.123 0.000 2.286 52 A HA 0.636 4.956 4.320 -0.000 0.000 0.286 52 A C -0.268 177.355 177.584 0.064 0.000 1.097 52 A CA -0.379 51.712 52.037 0.090 0.000 0.821 52 A CB 0.550 19.593 19.000 0.071 0.000 1.076 52 A HN 0.389 nan 8.150 nan 0.000 0.490 53 Q N 0.564 120.398 119.800 0.057 0.000 2.345 53 Q HA 0.538 4.878 4.340 -0.000 0.000 0.275 53 Q C -1.085 174.937 176.000 0.035 0.000 1.063 53 Q CA -0.719 55.109 55.803 0.042 0.000 0.819 53 Q CB 1.343 30.107 28.738 0.044 0.000 1.356 53 Q HN 0.676 nan 8.270 nan 0.000 0.418 54 E N 1.495 121.709 120.200 0.024 0.000 2.467 54 E HA -0.099 4.251 4.350 -0.000 0.000 0.264 54 E C -0.480 176.127 176.600 0.011 0.000 1.020 54 E CA 0.832 57.243 56.400 0.017 0.000 0.945 54 E CB 0.275 29.980 29.700 0.009 0.000 0.942 54 E HN 0.692 nan 8.360 nan 0.000 0.449 55 D N 1.576 121.980 120.400 0.006 0.000 2.945 55 D HA -0.210 4.430 4.640 -0.000 0.000 0.225 55 D C -0.436 175.865 176.300 0.002 0.000 1.158 55 D CA 1.190 55.183 54.000 -0.012 0.000 0.805 55 D CB -0.677 40.098 40.800 -0.043 0.000 1.098 55 D HN 0.528 nan 8.370 nan 0.000 0.426 56 E N 0.529 120.752 120.200 0.038 0.000 2.409 56 E HA 0.194 4.544 4.350 -0.000 0.000 0.259 56 E C -0.902 175.739 176.600 0.069 0.000 0.932 56 E CA -0.343 56.098 56.400 0.069 0.000 0.809 56 E CB 0.906 30.647 29.700 0.068 0.000 1.341 56 E HN -0.159 nan 8.360 nan 0.000 0.405 57 T N 2.688 117.292 114.554 0.083 0.000 2.829 57 T HA 0.043 4.393 4.350 -0.000 0.000 0.293 57 T C 0.231 174.984 174.700 0.088 0.000 0.970 57 T CA -0.067 62.089 62.100 0.094 0.000 1.168 57 T CB 0.538 69.481 68.868 0.124 0.000 0.911 57 T HN 0.195 nan 8.240 nan 0.000 0.535 58 V N 5.310 125.281 119.914 0.095 0.000 2.488 58 V HA 0.185 4.305 4.120 -0.000 0.000 0.277 58 V C 0.318 176.475 176.094 0.105 0.000 1.046 58 V CA -0.339 62.015 62.300 0.090 0.000 0.986 58 V CB 1.167 33.048 31.823 0.097 0.000 0.989 58 V HN 0.644 nan 8.190 nan 0.000 0.475 59 V N 6.415 126.378 119.914 0.081 0.000 2.350 59 V HA 0.343 4.463 4.120 -0.000 0.000 0.285 59 V C -0.140 175.987 176.094 0.055 0.000 1.014 59 V CA -0.505 61.853 62.300 0.098 0.000 0.831 59 V CB 1.888 33.775 31.823 0.108 0.000 1.000 59 V HN 0.600 nan 8.190 nan 0.000 0.433 60 V N 8.390 128.323 119.914 0.032 0.000 2.333 60 V HA 0.327 4.447 4.120 -0.000 0.000 0.274 60 V C -1.663 174.409 176.094 -0.036 0.000 1.028 60 V CA -1.476 60.816 62.300 -0.014 0.000 0.851 60 V CB 1.902 33.691 31.823 -0.057 0.000 1.000 60 V HN 0.751 nan 8.190 nan 0.000 0.456 61 P HA 0.276 nan 4.420 nan 0.000 0.228 61 P C 0.371 177.600 177.300 -0.118 0.000 1.748 61 P CA 0.585 63.643 63.100 -0.069 0.000 0.909 61 P CB 0.556 32.222 31.700 -0.056 0.000 1.882 62 G N 0.025 108.762 108.800 -0.105 0.000 2.637 62 G HA2 0.224 4.184 3.960 -0.000 0.000 0.112 62 G HA3 0.224 4.184 3.960 -0.000 0.000 0.112 62 G C -1.693 173.142 174.900 -0.109 0.000 1.181 62 G CA -0.442 44.613 45.100 -0.075 0.000 1.150 62 G HN 0.230 nan 8.290 nan 0.000 0.561 63 K N -0.025 120.323 120.400 -0.087 0.000 2.371 63 K HA 0.685 5.005 4.320 -0.000 0.000 0.251 63 K C -1.276 175.248 176.600 -0.128 0.000 0.934 63 K CA -0.575 55.625 56.287 -0.145 0.000 0.798 63 K CB 2.462 34.922 32.500 -0.067 0.000 1.204 63 K HN 0.277 nan 8.250 nan 0.000 0.427 64 V N 5.400 125.197 119.914 -0.195 0.000 2.407 64 V HA 0.369 4.489 4.120 -0.000 0.000 0.278 64 V C 0.000 176.125 176.094 0.050 0.000 1.037 64 V CA -0.724 61.547 62.300 -0.047 0.000 0.900 64 V CB 1.047 32.881 31.823 0.018 0.000 0.983 64 V HN 0.664 nan 8.190 nan 0.000 0.459 65 L N 3.107 124.362 121.223 0.054 0.000 2.332 65 L HA 0.623 4.963 4.340 -0.000 0.000 0.269 65 L C 1.412 178.322 176.870 0.067 0.000 1.016 65 L CA -0.570 54.306 54.840 0.060 0.000 0.809 65 L CB 1.339 43.421 42.059 0.038 0.000 1.280 65 L HN 0.719 nan 8.230 nan 0.000 0.447 66 G N -0.037 108.797 108.800 0.057 0.000 3.327 66 G HA2 0.073 4.033 3.960 -0.000 0.000 0.240 66 G HA3 0.073 4.033 3.960 -0.000 0.000 0.240 66 G C 0.298 175.218 174.900 0.033 0.000 1.222 66 G CA -0.069 45.060 45.100 0.048 0.000 0.871 66 G HN 0.429 nan 8.290 nan 0.000 0.525 67 S N -0.072 115.645 115.700 0.030 0.000 2.584 67 S HA 0.663 5.133 4.470 -0.000 0.000 0.273 67 S C 0.796 175.406 174.600 0.017 0.000 1.311 67 S CA 0.516 58.728 58.200 0.020 0.000 1.034 67 S CB 1.243 64.454 63.200 0.018 0.000 0.939 67 S HN 1.275 nan 8.310 nan 0.000 0.513 68 G N 0.822 109.628 108.800 0.010 0.000 2.728 68 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.294 68 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.294 68 G C -1.202 173.700 174.900 0.004 0.000 1.342 68 G CA -0.575 44.527 45.100 0.004 0.000 0.866 68 G HN 0.933 nan 8.290 nan 0.000 0.534 69 V N 0.180 120.093 119.914 -0.002 0.000 2.540 69 V HA 0.710 4.830 4.120 -0.000 0.000 0.302 69 V C -0.109 175.983 176.094 -0.004 0.000 1.035 69 V CA -0.622 61.677 62.300 -0.002 0.000 0.873 69 V CB 1.554 33.374 31.823 -0.005 0.000 0.992 69 V HN 1.150 nan 8.190 nan 0.000 0.428 70 L N 4.140 125.364 121.223 0.002 0.000 2.325 70 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 70 L C 0.544 177.415 176.870 0.001 0.000 1.004 70 L CA 0.712 55.555 54.840 0.004 0.000 0.823 70 L CB 1.676 43.744 42.059 0.016 0.000 1.236 70 L HN 0.736 nan 8.230 nan 0.000 0.415 71 Q N 2.544 122.343 119.800 -0.003 0.000 2.391 71 Q HA 0.220 4.560 4.340 -0.000 0.000 0.243 71 Q C -0.192 175.808 176.000 -0.000 0.000 0.874 71 Q CA -0.042 55.760 55.803 -0.003 0.000 0.950 71 Q CB 0.642 29.377 28.738 -0.006 0.000 1.103 71 Q HN 0.559 nan 8.270 nan 0.000 0.544 72 K N 2.209 122.610 120.400 0.002 0.000 2.448 72 K HA -0.027 4.293 4.320 -0.000 0.000 0.278 72 K C -0.390 176.216 176.600 0.009 0.000 1.009 72 K CA 0.101 56.392 56.287 0.006 0.000 0.995 72 K CB 0.363 32.869 32.500 0.010 0.000 0.917 72 K HN -0.055 nan 8.250 nan 0.000 0.481 73 D N 3.629 124.034 120.400 0.008 0.000 2.608 73 D HA 0.068 4.708 4.640 -0.000 0.000 0.224 73 D C -0.493 175.816 176.300 0.014 0.000 1.123 73 D CA -0.434 53.571 54.000 0.008 0.000 1.030 73 D CB -0.132 40.670 40.800 0.003 0.000 1.093 73 D HN 0.252 nan 8.370 nan 0.000 0.497 74 V N -0.339 119.588 119.914 0.022 0.000 2.975 74 V HA 0.680 4.800 4.120 -0.000 0.000 0.318 74 V C 0.399 176.518 176.094 0.041 0.000 1.077 74 V CA -0.823 61.498 62.300 0.034 0.000 1.000 74 V CB 1.806 33.657 31.823 0.046 0.000 1.066 74 V HN 0.144 nan 8.190 nan 0.000 0.452 75 T N 2.163 116.749 114.554 0.054 0.000 2.770 75 T HA 0.573 4.923 4.350 -0.000 0.000 0.297 75 T C -0.370 174.393 174.700 0.105 0.000 0.997 75 T CA -0.188 61.952 62.100 0.067 0.000 0.949 75 T CB 0.981 69.887 68.868 0.065 0.000 0.941 75 T HN 0.652 nan 8.240 nan 0.000 0.457 76 V N 3.157 123.153 119.914 0.137 0.000 2.394 76 V HA 0.729 4.849 4.120 -0.000 0.000 0.282 76 V C 0.259 176.538 176.094 0.309 0.000 1.031 76 V CA -0.928 61.501 62.300 0.215 0.000 0.881 76 V CB 1.215 33.204 31.823 0.276 0.000 0.982 76 V HN 1.000 nan 8.190 nan 0.000 0.451 77 A N 4.294 127.261 122.820 0.245 0.000 2.287 77 A HA 0.949 5.269 4.320 -0.000 0.000 0.317 77 A C -0.038 177.610 177.584 0.106 0.000 1.220 77 A CA -0.075 52.106 52.037 0.240 0.000 0.835 77 A CB 1.098 20.227 19.000 0.215 0.000 1.180 77 A HN 1.337 nan 8.150 nan 0.000 0.500 78 A N 1.743 124.537 122.820 -0.042 0.000 2.569 78 A HA 0.649 4.969 4.320 -0.000 0.000 0.290 78 A C 0.664 178.082 177.584 -0.277 0.000 1.136 78 A CA -0.166 51.679 52.037 -0.320 0.000 0.710 78 A CB 0.295 18.827 19.000 -0.779 0.000 1.303 78 A HN 1.081 nan 8.150 nan 0.000 0.413 79 V N 0.031 119.807 119.914 -0.231 0.000 2.515 79 V HA 0.042 4.162 4.120 -0.000 0.000 0.250 79 V C 0.653 176.661 176.094 -0.143 0.000 1.058 79 V CA 2.543 64.761 62.300 -0.137 0.000 1.064 79 V CB -0.785 30.979 31.823 -0.098 0.000 0.675 79 V HN 0.920 nan 8.190 nan 0.000 0.461 80 D N -2.833 117.386 120.400 -0.301 0.000 2.694 80 D HA 0.432 5.072 4.640 -0.000 0.000 0.260 80 D C -1.707 174.339 176.300 -0.424 0.000 1.250 80 D CA -0.564 53.316 54.000 -0.199 0.000 0.763 80 D CB 1.368 42.149 40.800 -0.032 0.000 1.311 80 D HN -0.073 nan 8.370 nan 0.000 0.420 81 F N 0.431 120.392 119.950 0.019 0.000 2.588 81 F HA 0.524 5.051 4.527 -0.000 0.000 0.314 81 F C 0.850 176.659 175.800 0.016 0.000 1.069 81 F CA -0.911 57.100 58.000 0.019 0.000 0.931 81 F CB 1.812 40.822 39.000 0.017 0.000 1.260 81 F HN 0.209 nan 8.300 nan 0.000 0.465 82 S N 0.119 115.938 115.700 0.198 0.000 2.600 82 S HA 0.391 4.861 4.470 -0.000 0.000 0.265 82 S C 1.235 175.905 174.600 0.116 0.000 1.325 82 S CA -0.193 58.078 58.200 0.119 0.000 1.002 82 S CB 1.095 64.344 63.200 0.082 0.000 0.921 82 S HN 0.955 nan 8.310 nan 0.000 0.554 83 G N 0.593 109.437 108.800 0.072 0.000 2.440 83 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 83 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 83 G C 1.259 176.181 174.900 0.036 0.000 1.154 83 G CA 1.291 46.419 45.100 0.047 0.000 0.767 83 G HN 0.731 nan 8.290 nan 0.000 0.552 84 T N 1.462 116.040 114.554 0.040 0.000 2.777 84 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 84 T C 2.833 177.556 174.700 0.039 0.000 1.040 84 T CA 1.489 63.608 62.100 0.031 0.000 1.141 84 T CB -0.399 68.487 68.868 0.030 0.000 0.868 84 T HN 0.386 nan 8.240 nan 0.000 0.444 85 A N 1.567 124.430 122.820 0.073 0.000 1.859 85 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 85 A C 2.160 179.779 177.584 0.059 0.000 1.198 85 A CA 2.187 54.286 52.037 0.103 0.000 0.629 85 A CB -0.852 18.264 19.000 0.193 0.000 0.830 85 A HN 0.622 nan 8.150 nan 0.000 0.446 86 E N -1.188 119.025 120.200 0.022 0.000 2.209 86 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 86 E C 1.826 178.359 176.600 -0.112 0.000 0.993 86 E CA 1.550 57.851 56.400 -0.165 0.000 0.819 86 E CB -0.124 29.453 29.700 -0.206 0.000 0.745 86 E HN 0.592 nan 8.360 nan 0.000 0.477 87 T N 0.320 114.846 114.554 -0.046 0.000 2.809 87 T HA -0.043 4.307 4.350 -0.000 0.000 0.260 87 T C 1.612 176.295 174.700 -0.029 0.000 1.039 87 T CA 1.063 63.141 62.100 -0.036 0.000 1.141 87 T CB 0.005 68.864 68.868 -0.016 0.000 0.869 87 T HN 0.144 nan 8.240 nan 0.000 0.437 88 K N 0.738 121.130 120.400 -0.012 0.000 2.057 88 K HA 0.061 4.381 4.320 -0.000 0.000 0.206 88 K C 2.212 178.805 176.600 -0.012 0.000 1.050 88 K CA 1.075 57.359 56.287 -0.005 0.000 0.935 88 K CB -0.313 32.193 32.500 0.009 0.000 0.715 88 K HN 0.306 nan 8.250 nan 0.000 0.439 89 I N 1.646 122.206 120.570 -0.017 0.000 2.208 89 I HA -0.273 3.896 4.170 -0.000 0.000 0.245 89 I C 1.526 177.616 176.117 -0.044 0.000 1.097 89 I CA 1.216 62.503 61.300 -0.022 0.000 1.363 89 I CB -0.253 37.730 38.000 -0.029 0.000 1.051 89 I HN 0.124 nan 8.210 nan 0.000 0.413 90 D N 0.379 120.737 120.400 -0.070 0.000 2.350 90 D HA -0.135 4.505 4.640 -0.000 0.000 0.216 90 D C 2.139 178.415 176.300 -0.039 0.000 0.968 90 D CA 0.786 54.747 54.000 -0.065 0.000 0.894 90 D CB -0.058 40.693 40.800 -0.081 0.000 0.909 90 D HN 0.488 nan 8.370 nan 0.000 0.520 91 Q N -0.267 119.515 119.800 -0.029 0.000 2.245 91 Q HA -0.027 4.313 4.340 -0.000 0.000 0.201 91 Q C 1.870 177.862 176.000 -0.015 0.000 0.955 91 Q CA 0.825 56.616 55.803 -0.020 0.000 0.870 91 Q CB 0.603 29.333 28.738 -0.015 0.000 0.945 91 Q HN 0.304 nan 8.270 nan 0.000 0.461 92 V N -5.935 113.971 119.914 -0.013 0.000 3.398 92 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 92 V C 0.480 176.571 176.094 -0.006 0.000 1.496 92 V CA 0.330 62.626 62.300 -0.008 0.000 1.044 92 V CB 0.763 32.584 31.823 -0.004 0.000 0.880 92 V HN 0.188 nan 8.190 nan 0.000 0.443 93 G N 0.110 108.904 108.800 -0.011 0.000 2.894 93 G HA2 0.593 4.553 3.960 -0.000 0.000 0.164 93 G HA3 0.593 4.553 3.960 -0.000 0.000 0.164 93 G C -1.511 173.376 174.900 -0.021 0.000 1.180 93 G CA 0.137 45.232 45.100 -0.007 0.000 0.997 93 G HN 0.333 nan 8.290 nan 0.000 0.572 94 E N -0.712 119.475 120.200 -0.021 0.000 2.304 94 E HA 0.576 4.926 4.350 -0.000 0.000 0.277 94 E C -0.977 175.583 176.600 -0.068 0.000 0.898 94 E CA -0.851 55.522 56.400 -0.045 0.000 0.764 94 E CB 2.055 31.741 29.700 -0.023 0.000 1.216 94 E HN 0.761 nan 8.360 nan 0.000 0.419 95 A N 3.197 125.909 122.820 -0.181 0.000 2.274 95 A HA 0.660 4.980 4.320 -0.000 0.000 0.309 95 A C -0.917 176.521 177.584 -0.242 0.000 1.226 95 A CA -0.429 51.380 52.037 -0.381 0.000 0.853 95 A CB 1.042 19.503 19.000 -0.898 0.000 1.146 95 A HN 0.325 nan 8.150 nan 0.000 0.518 96 V N 1.938 121.862 119.914 0.017 0.000 2.876 96 V HA 0.566 4.686 4.120 -0.000 0.000 0.312 96 V C 0.465 176.735 176.094 0.293 0.000 1.085 96 V CA -0.309 62.057 62.300 0.111 0.000 0.945 96 V CB 2.418 34.300 31.823 0.099 0.000 1.017 96 V HN 1.149 nan 8.190 nan 0.000 0.428 97 S N 3.120 118.933 115.700 0.188 0.000 2.601 97 S HA 0.373 4.843 4.470 -0.000 0.000 0.271 97 S C 0.770 175.406 174.600 0.061 0.000 1.305 97 S CA -0.429 57.872 58.200 0.168 0.000 1.022 97 S CB 1.108 64.368 63.200 0.099 0.000 0.940 97 S HN 0.452 nan 8.310 nan 0.000 0.525 98 L N 1.814 123.040 121.223 0.005 0.000 2.187 98 L HA -0.016 4.324 4.340 -0.000 0.000 0.213 98 L C 2.413 179.167 176.870 -0.192 0.000 1.100 98 L CA 1.719 56.499 54.840 -0.100 0.000 0.765 98 L CB -1.312 40.680 42.059 -0.111 0.000 0.904 98 L HN 0.787 nan 8.230 nan 0.000 0.437 99 E N -1.109 119.021 120.200 -0.117 0.000 2.150 99 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 99 E C 2.228 178.759 176.600 -0.116 0.000 0.985 99 E CA 0.945 57.269 56.400 -0.127 0.000 0.814 99 E CB -0.117 29.541 29.700 -0.070 0.000 0.752 99 E HN 0.557 nan 8.360 nan 0.000 0.466 100 Q N -0.155 119.605 119.800 -0.067 0.000 2.062 100 Q HA 0.027 4.367 4.340 -0.000 0.000 0.196 100 Q C 2.304 178.273 176.000 -0.052 0.000 0.967 100 Q CA 1.014 56.792 55.803 -0.041 0.000 0.832 100 Q CB -0.162 28.575 28.738 -0.001 0.000 0.899 100 Q HN 0.290 nan 8.270 nan 0.000 0.442 101 A N 1.484 124.271 122.820 -0.055 0.000 1.873 101 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 101 A C 2.071 179.574 177.584 -0.135 0.000 1.193 101 A CA 1.531 53.557 52.037 -0.019 0.000 0.629 101 A CB -0.909 18.111 19.000 0.033 0.000 0.826 101 A HN 0.341 nan 8.150 nan 0.000 0.447 102 I N -0.824 119.474 120.570 -0.453 0.000 2.335 102 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 102 I C 2.558 178.554 176.117 -0.202 0.000 1.129 102 I CA 1.844 62.801 61.300 -0.572 0.000 1.402 102 I CB -0.340 37.263 38.000 -0.662 0.000 1.069 102 I HN 0.566 nan 8.210 nan 0.000 0.424 103 E N 1.064 121.189 120.200 -0.126 0.000 2.112 103 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 103 E C 1.699 178.299 176.600 -0.001 0.000 0.979 103 E CA 0.835 57.203 56.400 -0.053 0.000 0.814 103 E CB 0.185 29.858 29.700 -0.046 0.000 0.762 103 E HN 0.455 nan 8.360 nan 0.000 0.460 104 N N 0.754 119.465 118.700 0.019 0.000 2.446 104 N HA -0.079 4.661 4.740 -0.000 0.000 0.179 104 N C 0.266 175.833 175.510 0.095 0.000 1.054 104 N CA 0.552 53.633 53.050 0.051 0.000 0.905 104 N CB 0.242 38.761 38.487 0.053 0.000 0.973 104 N HN 0.056 nan 8.380 nan 0.000 0.448 105 N N 0.199 118.986 118.700 0.144 0.000 2.673 105 N HA 0.150 4.890 4.740 -0.000 0.000 0.265 105 N C -2.240 173.485 175.510 0.359 0.000 1.709 105 N CA -1.440 51.747 53.050 0.229 0.000 0.792 105 N CB 0.847 39.501 38.487 0.277 0.000 1.286 105 N HN -0.132 nan 8.380 nan 0.000 0.506 106 P HA -0.105 nan 4.420 nan 0.000 0.221 106 P C 0.311 177.837 177.300 0.377 0.000 1.145 106 P CA 1.179 64.446 63.100 0.278 0.000 0.795 106 P CB 0.574 32.347 31.700 0.122 0.000 0.775 107 E N -0.518 119.825 120.200 0.238 0.000 2.481 107 E HA 0.199 4.549 4.350 -0.000 0.000 0.195 107 E C 1.309 177.919 176.600 0.016 0.000 1.047 107 E CA 0.526 56.996 56.400 0.117 0.000 0.867 107 E CB -1.088 28.648 29.700 0.061 0.000 0.858 107 E HN 0.220 nan 8.360 nan 0.000 0.513 108 G N 1.714 110.576 108.800 0.103 0.000 2.386 108 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.295 108 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.295 108 G C 0.099 174.835 174.900 -0.273 0.000 0.979 108 G CA 0.559 45.468 45.100 -0.318 0.000 1.193 108 G HN 0.329 nan 8.290 nan 0.000 0.508 109 S N 0.011 115.656 115.700 -0.092 0.000 2.690 109 S HA 0.665 5.135 4.470 -0.000 0.000 0.291 109 S C 0.534 175.108 174.600 -0.043 0.000 1.138 109 S CA -0.278 57.842 58.200 -0.134 0.000 1.013 109 S CB 1.242 64.386 63.200 -0.094 0.000 1.053 109 S HN 0.900 nan 8.310 nan 0.000 0.539 110 H N -1.447 117.591 119.070 -0.053 0.000 2.604 110 H HA -0.119 4.437 4.556 0.000 0.000 0.321 110 H C -0.374 174.933 175.328 -0.034 0.000 1.132 110 H CA 0.896 56.924 56.048 -0.032 0.000 1.129 110 H CB -1.873 27.884 29.762 -0.008 0.000 1.526 110 H HN 0.755 nan 8.280 nan 0.000 0.415 111 V N 0.344 120.247 119.914 -0.019 0.000 2.823 111 V HA 0.721 4.841 4.120 -0.000 0.000 0.312 111 V C -0.287 175.774 176.094 -0.055 0.000 1.072 111 V CA -1.040 61.238 62.300 -0.038 0.000 0.937 111 V CB 2.743 34.481 31.823 -0.141 0.000 1.013 111 V HN 0.413 nan 8.190 nan 0.000 0.430 112 R N 4.490 124.980 120.500 -0.018 0.000 2.439 112 R HA 0.703 5.043 4.340 -0.000 0.000 0.310 112 R C -1.714 174.579 176.300 -0.012 0.000 0.955 112 R CA -0.372 55.718 56.100 -0.017 0.000 0.853 112 R CB 1.794 32.104 30.300 0.017 0.000 1.171 112 R HN 0.682 nan 8.270 nan 0.000 0.449 113 V N 6.249 126.142 119.914 -0.035 0.000 2.555 113 V HA 0.315 4.435 4.120 -0.000 0.000 0.286 113 V C 0.095 176.184 176.094 -0.009 0.000 1.044 113 V CA -0.131 62.154 62.300 -0.025 0.000 1.026 113 V CB 0.983 32.779 31.823 -0.045 0.000 0.981 113 V HN 0.620 nan 8.190 nan 0.000 0.480 114 I N 6.230 126.808 120.570 0.012 0.000 2.499 114 I HA 0.606 4.776 4.170 -0.000 0.000 0.288 114 I C -0.008 176.124 176.117 0.024 0.000 1.048 114 I CA -0.446 60.871 61.300 0.029 0.000 1.062 114 I CB 1.942 39.985 38.000 0.071 0.000 1.238 114 I HN 0.805 nan 8.210 nan 0.000 0.426 115 R N 0.000 120.513 120.500 0.022 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.113 56.100 0.022 0.000 0.921 115 R CB 0.000 30.305 30.300 0.008 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535