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 1q7y_1_P 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 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 K N 0.978 121.377 120.400 -0.001 0.000 2.174 2 K HA 0.527 4.847 4.320 -0.000 0.000 0.275 2 K C 0.758 177.355 176.600 -0.005 0.000 1.015 2 K CA -0.349 55.935 56.287 -0.004 0.000 0.933 2 K CB 1.375 33.879 32.500 0.006 0.000 1.025 2 K HN 0.235 nan 8.250 nan 0.000 0.463 3 T N 0.601 115.149 114.554 -0.010 0.000 3.039 3 T HA -0.031 4.319 4.350 -0.000 0.000 0.250 3 T C 0.670 175.367 174.700 -0.006 0.000 1.052 3 T CA 0.216 62.311 62.100 -0.008 0.000 1.125 3 T CB 0.012 68.874 68.868 -0.011 0.000 0.908 3 T HN 0.414 nan 8.240 nan 0.000 0.473 4 N N 2.072 120.768 118.700 -0.006 0.000 2.468 4 N HA 0.058 4.798 4.740 -0.000 0.000 0.265 4 N C -2.168 173.341 175.510 -0.001 0.000 1.199 4 N CA -1.370 51.678 53.050 -0.003 0.000 0.928 4 N CB 1.715 40.200 38.487 -0.002 0.000 1.059 4 N HN 0.046 nan 8.380 nan 0.000 0.467 5 P HA 0.088 nan 4.420 nan 0.000 0.224 5 P C 1.011 178.309 177.300 -0.003 0.000 1.157 5 P CA 0.795 63.894 63.100 -0.002 0.000 0.799 5 P CB 0.480 32.179 31.700 -0.002 0.000 0.809 6 R N -0.587 119.911 120.500 -0.002 0.000 2.062 6 R HA -0.007 4.333 4.340 -0.000 0.000 0.229 6 R C 2.119 178.417 176.300 -0.004 0.000 1.128 6 R CA 0.950 57.047 56.100 -0.004 0.000 0.960 6 R CB -1.550 28.748 30.300 -0.002 0.000 0.855 6 R HN 0.177 nan 8.270 nan 0.000 0.432 7 L N 1.081 122.305 121.223 0.002 0.000 2.131 7 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 7 L C 2.370 179.245 176.870 0.008 0.000 1.092 7 L CA 1.757 56.603 54.840 0.009 0.000 0.759 7 L CB -0.592 41.480 42.059 0.022 0.000 0.903 7 L HN 0.039 nan 8.230 nan 0.000 0.435 8 S N -1.583 114.120 115.700 0.005 0.000 2.368 8 S HA -0.161 4.309 4.470 -0.000 0.000 0.224 8 S C 2.090 176.688 174.600 -0.003 0.000 1.029 8 S CA 1.561 59.763 58.200 0.004 0.000 0.988 8 S CB -0.318 62.883 63.200 0.003 0.000 0.838 8 S HN 0.648 nan 8.310 nan 0.000 0.462 9 S N 1.420 117.115 115.700 -0.008 0.000 2.357 9 S HA -0.011 4.459 4.470 -0.000 0.000 0.221 9 S C 1.736 176.321 174.600 -0.024 0.000 1.031 9 S CA 1.141 59.332 58.200 -0.015 0.000 0.982 9 S CB -0.628 62.562 63.200 -0.016 0.000 0.853 9 S HN 0.510 nan 8.310 nan 0.000 0.458 10 L N 2.355 123.561 121.223 -0.028 0.000 2.021 10 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 10 L C 1.891 178.734 176.870 -0.045 0.000 1.074 10 L CA 1.740 56.553 54.840 -0.046 0.000 0.760 10 L CB -0.787 41.247 42.059 -0.042 0.000 0.889 10 L HN 0.325 nan 8.230 nan 0.000 0.433 11 I N -0.479 120.078 120.570 -0.022 0.000 2.163 11 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 11 I C 2.588 178.697 176.117 -0.013 0.000 1.085 11 I CA 1.382 62.674 61.300 -0.012 0.000 1.347 11 I CB -0.596 37.407 38.000 0.006 0.000 1.044 11 I HN 0.459 nan 8.210 nan 0.000 0.408 12 A N 0.439 123.251 122.820 -0.013 0.000 1.902 12 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 12 A C 1.925 179.496 177.584 -0.021 0.000 1.181 12 A CA 2.063 54.094 52.037 -0.010 0.000 0.623 12 A CB -0.585 18.409 19.000 -0.009 0.000 0.818 12 A HN 0.375 nan 8.150 nan 0.000 0.443 13 D N 0.150 120.526 120.400 -0.040 0.000 2.117 13 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 13 D C 1.921 178.172 176.300 -0.082 0.000 0.987 13 D CA 0.996 54.958 54.000 -0.062 0.000 0.829 13 D CB -0.468 40.282 40.800 -0.083 0.000 0.961 13 D HN 0.439 nan 8.370 nan 0.000 0.460 14 L N 0.659 121.828 121.223 -0.090 0.000 2.081 14 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 14 L C 2.406 179.293 176.870 0.029 0.000 1.080 14 L CA 1.331 56.123 54.840 -0.080 0.000 0.754 14 L CB -0.219 41.821 42.059 -0.031 0.000 0.893 14 L HN 0.014 nan 8.230 nan 0.000 0.433 15 K N -0.889 119.526 120.400 0.025 0.000 1.973 15 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 15 K C 2.332 178.961 176.600 0.047 0.000 1.045 15 K CA 1.598 57.912 56.287 0.045 0.000 0.937 15 K CB -0.441 32.075 32.500 0.026 0.000 0.721 15 K HN 0.051 nan 8.250 nan 0.000 0.438 16 S N 0.330 116.042 115.700 0.021 0.000 2.407 16 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 16 S C 1.870 176.492 174.600 0.037 0.000 1.036 16 S CA 1.471 59.683 58.200 0.019 0.000 1.013 16 S CB -0.185 63.015 63.200 -0.000 0.000 0.820 16 S HN 0.436 nan 8.310 nan 0.000 0.476 17 A N 0.453 123.300 122.820 0.044 0.000 1.935 17 A HA 0.448 4.768 4.320 -0.000 0.000 0.214 17 A C 2.344 180.058 177.584 0.215 0.000 1.178 17 A CA 1.265 53.363 52.037 0.102 0.000 0.640 17 A CB -1.044 17.962 19.000 0.011 0.000 0.825 17 A HN 0.612 nan 8.150 nan 0.000 0.447 18 A N 0.043 123.002 122.820 0.232 0.000 1.972 18 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 18 A C 2.239 179.884 177.584 0.103 0.000 1.169 18 A CA 1.565 53.722 52.037 0.200 0.000 0.635 18 A CB -0.343 18.766 19.000 0.182 0.000 0.810 18 A HN 0.543 nan 8.150 nan 0.000 0.446 19 R N -0.697 119.851 120.500 0.081 0.000 2.052 19 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 19 R C 2.605 178.932 176.300 0.045 0.000 1.145 19 R CA 1.391 57.521 56.100 0.050 0.000 0.952 19 R CB -0.472 29.851 30.300 0.038 0.000 0.847 19 R HN 0.452 nan 8.270 nan 0.000 0.431 20 S N 0.757 116.487 115.700 0.050 0.000 2.380 20 S HA -0.064 4.406 4.470 -0.000 0.000 0.213 20 S C 0.956 175.587 174.600 0.051 0.000 1.037 20 S CA 0.907 59.133 58.200 0.043 0.000 1.034 20 S CB -0.210 63.015 63.200 0.042 0.000 1.022 20 S HN 0.235 nan 8.310 nan 0.000 0.418 21 S N 0.641 116.385 115.700 0.075 0.000 2.580 21 S HA 0.245 4.715 4.470 -0.000 0.000 0.261 21 S C 1.363 175.998 174.600 0.059 0.000 1.366 21 S CA 0.104 58.352 58.200 0.082 0.000 0.996 21 S CB 0.321 63.604 63.200 0.138 0.000 0.902 21 S HN 0.608 nan 8.310 nan 0.000 0.566 22 G N 0.197 109.017 108.800 0.033 0.000 3.124 22 G HA2 0.339 4.299 3.960 -0.000 0.000 0.212 22 G HA3 0.339 4.299 3.960 -0.000 0.000 0.212 22 G C 0.617 175.498 174.900 -0.032 0.000 1.181 22 G CA -0.050 45.051 45.100 0.001 0.000 0.803 22 G HN 0.838 nan 8.290 nan 0.000 0.529 23 G N -1.047 107.739 108.800 -0.024 0.000 2.484 23 G HA2 0.422 4.382 3.960 -0.000 0.000 0.235 23 G HA3 0.422 4.382 3.960 -0.000 0.000 0.235 23 G C 0.794 175.621 174.900 -0.123 0.000 1.282 23 G CA 0.351 45.364 45.100 -0.145 0.000 0.857 23 G HN 0.466 nan 8.290 nan 0.000 0.571 24 A N 0.837 123.531 122.820 -0.211 0.000 2.226 24 A HA 0.297 4.617 4.320 -0.000 0.000 0.207 24 A C 2.211 179.699 177.584 -0.160 0.000 1.293 24 A CA 1.123 53.078 52.037 -0.138 0.000 0.968 24 A CB -0.057 18.869 19.000 -0.123 0.000 1.044 24 A HN 1.204 nan 8.150 nan 0.000 0.493 25 V N -3.205 116.512 119.914 -0.328 0.000 2.323 25 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 25 V C 2.152 178.223 176.094 -0.039 0.000 1.041 25 V CA 1.442 63.555 62.300 -0.311 0.000 1.025 25 V CB -1.734 29.701 31.823 -0.647 0.000 0.656 25 V HN 0.671 nan 8.190 nan 0.000 0.451 26 W N 1.616 122.906 121.300 -0.017 0.000 2.315 26 W HA -0.062 4.598 4.660 -0.000 0.000 0.323 26 W C 2.799 179.305 176.519 -0.021 0.000 1.233 26 W CA 0.779 58.114 57.345 -0.016 0.000 1.267 26 W CB -1.063 28.392 29.460 -0.009 0.000 1.160 26 W HN 0.361 nan 8.180 nan 0.000 0.474 27 G N -0.128 108.797 108.800 0.208 0.000 2.442 27 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 27 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 27 G C 0.874 175.813 174.900 0.065 0.000 1.141 27 G CA 1.724 46.887 45.100 0.105 0.000 0.763 27 G HN 0.264 nan 8.290 nan 0.000 0.554 28 D N -0.538 119.890 120.400 0.046 0.000 2.117 28 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 28 D C 2.660 178.974 176.300 0.023 0.000 0.982 28 D CA 0.801 54.810 54.000 0.015 0.000 0.828 28 D CB 0.041 40.831 40.800 -0.017 0.000 0.967 28 D HN 0.148 nan 8.370 nan 0.000 0.464 29 V N 0.606 120.561 119.914 0.069 0.000 2.427 29 V HA -0.159 3.960 4.120 -0.000 0.000 0.248 29 V C 2.466 178.568 176.094 0.013 0.000 1.051 29 V CA 1.531 63.862 62.300 0.051 0.000 1.048 29 V CB -0.784 31.126 31.823 0.146 0.000 0.666 29 V HN 0.281 nan 8.190 nan 0.000 0.456 30 A N -0.032 122.818 122.820 0.051 0.000 1.908 30 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 30 A C 2.181 179.769 177.584 0.006 0.000 1.181 30 A CA 2.155 54.208 52.037 0.026 0.000 0.627 30 A CB -0.452 18.576 19.000 0.047 0.000 0.818 30 A HN 0.643 nan 8.150 nan 0.000 0.445 31 E N -1.136 119.069 120.200 0.008 0.000 2.047 31 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 31 E C 2.305 178.895 176.600 -0.016 0.000 0.987 31 E CA 1.165 57.566 56.400 0.003 0.000 0.799 31 E CB -0.177 29.526 29.700 0.005 0.000 0.752 31 E HN 0.452 nan 8.360 nan 0.000 0.449 32 R N 1.578 122.048 120.500 -0.051 0.000 2.105 32 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 32 R C 1.950 178.115 176.300 -0.225 0.000 1.135 32 R CA 1.306 57.342 56.100 -0.106 0.000 0.967 32 R CB -0.655 29.562 30.300 -0.137 0.000 0.861 32 R HN 0.200 nan 8.270 nan 0.000 0.442 33 L N 0.037 121.119 121.223 -0.236 0.000 2.291 33 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 33 L C 1.880 178.835 176.870 0.142 0.000 1.120 33 L CA 1.238 55.929 54.840 -0.248 0.000 0.799 33 L CB -0.389 41.603 42.059 -0.111 0.000 0.925 33 L HN 0.294 nan 8.230 nan 0.000 0.446 34 E N 0.027 120.277 120.200 0.083 0.000 2.427 34 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 34 E C 0.512 177.189 176.600 0.128 0.000 1.028 34 E CA 0.268 56.724 56.400 0.095 0.000 0.864 34 E CB 0.288 30.017 29.700 0.049 0.000 0.813 34 E HN 0.407 nan 8.360 nan 0.000 0.514 35 K N 1.256 121.769 120.400 0.188 0.000 2.120 35 K HA 0.168 4.488 4.320 -0.000 0.000 0.245 35 K C -2.518 174.189 176.600 0.180 0.000 1.024 35 K CA -1.878 54.512 56.287 0.172 0.000 0.906 35 K CB 0.089 32.670 32.500 0.135 0.000 1.051 35 K HN -0.211 nan 8.250 nan 0.000 0.491 36 P HA 0.005 nan 4.420 nan 0.000 0.264 36 P C 0.085 177.264 177.300 -0.202 0.000 1.193 36 P CA 0.334 63.403 63.100 -0.052 0.000 0.763 36 P CB 0.453 32.140 31.700 -0.022 0.000 0.810 37 R N 3.140 123.417 120.500 -0.371 0.000 2.208 37 R HA -0.300 4.040 4.340 -0.000 0.000 0.262 37 R C 2.245 178.384 176.300 -0.268 0.000 1.166 37 R CA 2.263 58.053 56.100 -0.517 0.000 0.987 37 R CB -0.356 29.779 30.300 -0.276 0.000 0.887 37 R HN 0.591 nan 8.270 nan 0.000 0.459 38 R N -0.052 120.376 120.500 -0.121 0.000 2.096 38 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 38 R C 1.973 178.282 176.300 0.015 0.000 1.127 38 R CA 1.925 58.002 56.100 -0.039 0.000 0.968 38 R CB -0.917 29.369 30.300 -0.024 0.000 0.861 38 R HN 0.249 nan 8.270 nan 0.000 0.440 39 T N -1.926 112.661 114.554 0.054 0.000 3.055 39 T HA -0.024 4.326 4.350 -0.000 0.000 0.265 39 T C 0.724 175.536 174.700 0.188 0.000 1.111 39 T CA 0.179 62.344 62.100 0.109 0.000 1.118 39 T CB -0.556 68.384 68.868 0.121 0.000 0.909 39 T HN 0.370 nan 8.240 nan 0.000 0.501 40 H N 1.365 120.429 119.070 -0.009 0.000 2.822 40 H HA 0.447 5.003 4.556 -0.000 0.000 0.373 40 H C 0.761 176.081 175.328 -0.014 0.000 1.223 40 H CA -0.464 55.576 56.048 -0.013 0.000 1.436 40 H CB 0.411 30.162 29.762 -0.019 0.000 1.439 40 H HN 0.431 nan 8.280 nan 0.000 0.618 41 A N 1.641 124.510 122.820 0.082 0.000 2.351 41 A HA 0.208 4.528 4.320 -0.000 0.000 0.257 41 A C -0.166 177.437 177.584 0.031 0.000 1.087 41 A CA -0.354 51.704 52.037 0.035 0.000 0.798 41 A CB 0.318 19.317 19.000 -0.001 0.000 1.033 41 A HN 0.836 nan 8.150 nan 0.000 0.488 42 E N 0.869 121.083 120.200 0.024 0.000 2.542 42 E HA 0.404 4.754 4.350 -0.000 0.000 0.298 42 E C -1.576 175.039 176.600 0.024 0.000 0.980 42 E CA -0.327 56.084 56.400 0.018 0.000 0.792 42 E CB 1.681 31.393 29.700 0.021 0.000 1.463 42 E HN 0.391 nan 8.360 nan 0.000 0.389 43 V N 1.930 121.859 119.914 0.025 0.000 2.667 43 V HA 0.442 4.562 4.120 -0.000 0.000 0.308 43 V C 0.231 176.354 176.094 0.048 0.000 1.048 43 V CA -1.014 61.311 62.300 0.042 0.000 0.928 43 V CB 1.912 33.766 31.823 0.051 0.000 1.004 43 V HN 0.541 nan 8.190 nan 0.000 0.444 44 N N 1.174 119.905 118.700 0.052 0.000 2.502 44 N HA 0.515 5.255 4.740 -0.000 0.000 0.280 44 N C 1.012 176.556 175.510 0.055 0.000 1.223 44 N CA -0.679 52.402 53.050 0.050 0.000 0.966 44 N CB 2.074 40.584 38.487 0.039 0.000 1.203 44 N HN 0.493 nan 8.380 nan 0.000 0.565 45 L N 0.602 121.856 121.223 0.051 0.000 2.012 45 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 45 L C 2.444 179.331 176.870 0.028 0.000 1.073 45 L CA 1.565 56.433 54.840 0.047 0.000 0.748 45 L CB -1.006 41.077 42.059 0.039 0.000 0.891 45 L HN 0.704 nan 8.230 nan 0.000 0.431 46 G N -0.049 108.761 108.800 0.017 0.000 2.661 46 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.224 46 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.224 46 G C 1.794 176.680 174.900 -0.023 0.000 1.114 46 G CA 1.422 46.520 45.100 -0.004 0.000 0.751 46 G HN 0.324 nan 8.290 nan 0.000 0.609 47 R N -0.140 120.370 120.500 0.017 0.000 2.055 47 R HA 0.142 4.482 4.340 -0.000 0.000 0.226 47 R C 2.755 179.086 176.300 0.051 0.000 1.135 47 R CA 0.860 56.989 56.100 0.049 0.000 0.959 47 R CB -0.264 30.118 30.300 0.136 0.000 0.854 47 R HN 0.435 nan 8.270 nan 0.000 0.431 48 I N 1.069 121.684 120.570 0.074 0.000 2.151 48 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 48 I C 2.390 178.526 176.117 0.031 0.000 1.080 48 I CA 1.535 62.884 61.300 0.082 0.000 1.339 48 I CB -0.478 37.572 38.000 0.084 0.000 1.039 48 I HN 0.265 nan 8.210 nan 0.000 0.409 49 E N 1.560 121.756 120.200 -0.006 0.000 2.085 49 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 49 E C 2.232 178.772 176.600 -0.099 0.000 0.994 49 E CA 1.545 57.924 56.400 -0.036 0.000 0.801 49 E CB -0.253 29.425 29.700 -0.037 0.000 0.743 49 E HN 0.279 nan 8.360 nan 0.000 0.453 50 R N -1.612 118.765 120.500 -0.205 0.000 2.115 50 R HA -0.094 4.246 4.340 -0.000 0.000 0.230 50 R C 1.140 177.124 176.300 -0.526 0.000 1.111 50 R CA 1.462 57.291 56.100 -0.451 0.000 0.976 50 R CB -0.038 29.794 30.300 -0.779 0.000 0.870 50 R HN 0.346 nan 8.270 nan 0.000 0.445 51 Y N -1.599 118.711 120.300 0.017 0.000 2.471 51 Y HA 0.426 4.976 4.550 -0.000 0.000 0.249 51 Y C 0.503 176.414 175.900 0.018 0.000 1.116 51 Y CA -0.432 57.677 58.100 0.015 0.000 1.240 51 Y CB 0.767 39.235 38.460 0.013 0.000 1.251 51 Y HN 0.024 nan 8.280 nan 0.000 0.527 52 A N 1.531 124.425 122.820 0.124 0.000 2.271 52 A HA 0.633 4.953 4.320 -0.000 0.000 0.288 52 A C -0.263 177.358 177.584 0.061 0.000 1.094 52 A CA -0.360 51.733 52.037 0.093 0.000 0.828 52 A CB 0.417 19.465 19.000 0.081 0.000 1.091 52 A HN 0.368 nan 8.150 nan 0.000 0.493 53 Q N 0.663 120.497 119.800 0.057 0.000 2.315 53 Q HA 0.487 4.827 4.340 -0.000 0.000 0.273 53 Q C -1.147 174.875 176.000 0.037 0.000 1.053 53 Q CA -0.735 55.093 55.803 0.042 0.000 0.817 53 Q CB 1.345 30.109 28.738 0.044 0.000 1.326 53 Q HN 0.696 nan 8.270 nan 0.000 0.423 54 E N 1.687 121.902 120.200 0.025 0.000 2.508 54 E HA -0.162 4.188 4.350 -0.000 0.000 0.266 54 E C -0.377 176.233 176.600 0.016 0.000 1.010 54 E CA 1.204 57.615 56.400 0.019 0.000 0.955 54 E CB 0.215 29.920 29.700 0.009 0.000 0.946 54 E HN 0.717 nan 8.360 nan 0.000 0.454 55 D N 1.129 121.536 120.400 0.011 0.000 3.079 55 D HA -0.205 4.435 4.640 -0.000 0.000 0.214 55 D C -0.316 175.993 176.300 0.016 0.000 1.145 55 D CA 1.158 55.156 54.000 -0.003 0.000 0.958 55 D CB -0.600 40.178 40.800 -0.036 0.000 1.117 55 D HN 0.546 nan 8.370 nan 0.000 0.416 56 E N 0.933 121.162 120.200 0.048 0.000 2.267 56 E HA 0.229 4.579 4.350 -0.000 0.000 0.248 56 E C -0.758 175.889 176.600 0.079 0.000 0.899 56 E CA -0.285 56.163 56.400 0.080 0.000 0.764 56 E CB 0.838 30.585 29.700 0.079 0.000 1.227 56 E HN -0.144 nan 8.360 nan 0.000 0.421 57 T N 2.519 117.128 114.554 0.092 0.000 2.871 57 T HA 0.009 4.359 4.350 -0.000 0.000 0.296 57 T C 0.221 174.982 174.700 0.102 0.000 0.998 57 T CA -0.056 62.106 62.100 0.104 0.000 1.162 57 T CB 0.563 69.512 68.868 0.135 0.000 0.947 57 T HN 0.179 nan 8.240 nan 0.000 0.536 58 V N 5.080 125.059 119.914 0.108 0.000 2.488 58 V HA 0.218 4.338 4.120 -0.000 0.000 0.277 58 V C 0.280 176.450 176.094 0.126 0.000 1.046 58 V CA -0.390 61.973 62.300 0.106 0.000 0.986 58 V CB 1.380 33.269 31.823 0.110 0.000 0.989 58 V HN 0.661 nan 8.190 nan 0.000 0.475 59 V N 6.348 126.326 119.914 0.108 0.000 2.350 59 V HA 0.352 4.472 4.120 -0.000 0.000 0.285 59 V C -0.167 175.976 176.094 0.082 0.000 1.014 59 V CA -0.490 61.888 62.300 0.130 0.000 0.831 59 V CB 1.870 33.792 31.823 0.165 0.000 1.000 59 V HN 0.588 nan 8.190 nan 0.000 0.433 60 V N 8.483 128.434 119.914 0.061 0.000 2.311 60 V HA 0.334 4.454 4.120 -0.000 0.000 0.275 60 V C -1.865 174.215 176.094 -0.023 0.000 1.022 60 V CA -1.571 60.736 62.300 0.012 0.000 0.830 60 V CB 1.948 33.766 31.823 -0.009 0.000 1.012 60 V HN 0.755 nan 8.190 nan 0.000 0.452 61 P HA 0.312 nan 4.420 nan 0.000 0.226 61 P C 0.392 177.620 177.300 -0.121 0.000 1.783 61 P CA 0.614 63.668 63.100 -0.076 0.000 0.980 61 P CB 0.569 32.222 31.700 -0.077 0.000 1.967 62 G N 0.341 109.086 108.800 -0.091 0.000 2.586 62 G HA2 0.212 4.172 3.960 -0.000 0.000 0.105 62 G HA3 0.212 4.172 3.960 -0.000 0.000 0.105 62 G C -1.680 173.164 174.900 -0.094 0.000 1.129 62 G CA -0.466 44.606 45.100 -0.047 0.000 1.127 62 G HN 0.317 nan 8.290 nan 0.000 0.532 63 K N -0.234 120.118 120.400 -0.080 0.000 2.375 63 K HA 0.706 5.026 4.320 -0.000 0.000 0.249 63 K C -1.440 175.091 176.600 -0.115 0.000 0.942 63 K CA -0.606 55.594 56.287 -0.145 0.000 0.806 63 K CB 2.528 34.979 32.500 -0.080 0.000 1.227 63 K HN 0.297 nan 8.250 nan 0.000 0.430 64 V N 5.151 124.968 119.914 -0.161 0.000 2.370 64 V HA 0.369 4.489 4.120 -0.000 0.000 0.283 64 V C -0.326 175.810 176.094 0.071 0.000 1.023 64 V CA -0.814 61.482 62.300 -0.007 0.000 0.857 64 V CB 1.117 32.994 31.823 0.091 0.000 0.985 64 V HN 0.637 nan 8.190 nan 0.000 0.443 65 L N 3.539 124.800 121.223 0.063 0.000 2.322 65 L HA 0.548 4.888 4.340 -0.000 0.000 0.279 65 L C 1.451 178.362 176.870 0.069 0.000 1.036 65 L CA -0.543 54.335 54.840 0.063 0.000 0.807 65 L CB 1.294 43.377 42.059 0.041 0.000 1.226 65 L HN 0.741 nan 8.230 nan 0.000 0.433 66 G N 1.149 109.987 108.800 0.063 0.000 3.302 66 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.220 66 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.220 66 G C 0.375 175.297 174.900 0.037 0.000 1.297 66 G CA -0.007 45.124 45.100 0.052 0.000 1.213 66 G HN 0.465 nan 8.290 nan 0.000 0.508 67 S N -0.404 115.317 115.700 0.035 0.000 2.541 67 S HA 0.717 5.186 4.470 -0.000 0.000 0.283 67 S C 0.725 175.338 174.600 0.022 0.000 1.196 67 S CA 0.469 58.684 58.200 0.025 0.000 1.062 67 S CB 1.378 64.592 63.200 0.023 0.000 1.009 67 S HN 1.306 nan 8.310 nan 0.000 0.502 68 G N 1.362 110.172 108.800 0.015 0.000 2.698 68 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.225 68 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.225 68 G C -1.189 173.716 174.900 0.008 0.000 1.345 68 G CA -0.534 44.572 45.100 0.009 0.000 0.871 68 G HN 0.940 nan 8.290 nan 0.000 0.540 69 V N 0.115 120.030 119.914 0.002 0.000 2.555 69 V HA 0.737 4.857 4.120 -0.000 0.000 0.302 69 V C -0.069 176.024 176.094 -0.001 0.000 1.038 69 V CA -0.567 61.733 62.300 0.000 0.000 0.887 69 V CB 1.540 33.361 31.823 -0.004 0.000 0.991 69 V HN 1.230 nan 8.190 nan 0.000 0.434 70 L N 3.949 125.174 121.223 0.002 0.000 2.343 70 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 70 L C 0.484 177.354 176.870 -0.001 0.000 0.996 70 L CA 0.654 55.496 54.840 0.003 0.000 0.831 70 L CB 1.746 43.813 42.059 0.014 0.000 1.232 70 L HN 0.727 nan 8.230 nan 0.000 0.413 71 Q N 2.532 122.329 119.800 -0.004 0.000 2.423 71 Q HA 0.217 4.557 4.340 -0.000 0.000 0.231 71 Q C -0.176 175.823 176.000 -0.003 0.000 0.894 71 Q CA 0.018 55.818 55.803 -0.005 0.000 0.938 71 Q CB 0.569 29.302 28.738 -0.008 0.000 1.079 71 Q HN 0.567 nan 8.270 nan 0.000 0.552 72 K N 2.289 122.688 120.400 -0.001 0.000 2.485 72 K HA -0.037 4.283 4.320 -0.000 0.000 0.277 72 K C -0.335 176.269 176.600 0.006 0.000 0.990 72 K CA 0.134 56.423 56.287 0.003 0.000 0.994 72 K CB 0.302 32.807 32.500 0.007 0.000 0.906 72 K HN -0.045 nan 8.250 nan 0.000 0.488 73 D N 3.470 123.873 120.400 0.005 0.000 2.558 73 D HA 0.097 4.737 4.640 -0.000 0.000 0.221 73 D C -0.712 175.594 176.300 0.011 0.000 1.143 73 D CA -0.531 53.471 54.000 0.004 0.000 1.010 73 D CB -0.055 40.745 40.800 0.000 0.000 1.068 73 D HN 0.248 nan 8.370 nan 0.000 0.511 74 V N 0.080 120.005 119.914 0.018 0.000 2.815 74 V HA 0.647 4.767 4.120 -0.000 0.000 0.314 74 V C 0.366 176.482 176.094 0.036 0.000 1.064 74 V CA -0.862 61.457 62.300 0.031 0.000 0.952 74 V CB 1.716 33.565 31.823 0.043 0.000 1.020 74 V HN 0.184 nan 8.190 nan 0.000 0.439 75 T N 3.323 117.906 114.554 0.048 0.000 2.728 75 T HA 0.530 4.880 4.350 -0.000 0.000 0.296 75 T C -0.191 174.564 174.700 0.092 0.000 0.940 75 T CA -0.083 62.051 62.100 0.056 0.000 1.013 75 T CB 0.845 69.749 68.868 0.060 0.000 0.912 75 T HN 0.651 nan 8.240 nan 0.000 0.484 76 V N 3.208 123.186 119.914 0.106 0.000 2.398 76 V HA 0.719 4.838 4.120 -0.000 0.000 0.286 76 V C 0.161 176.421 176.094 0.277 0.000 1.026 76 V CA -0.931 61.480 62.300 0.185 0.000 0.868 76 V CB 1.364 33.317 31.823 0.217 0.000 0.982 76 V HN 0.998 nan 8.190 nan 0.000 0.443 77 A N 4.322 127.300 122.820 0.263 0.000 2.291 77 A HA 0.951 5.271 4.320 -0.000 0.000 0.311 77 A C -0.087 177.589 177.584 0.153 0.000 1.224 77 A CA -0.049 52.145 52.037 0.263 0.000 0.821 77 A CB 1.119 20.240 19.000 0.202 0.000 1.172 77 A HN 1.297 nan 8.150 nan 0.000 0.494 78 A N 1.789 124.632 122.820 0.038 0.000 2.530 78 A HA 0.694 5.014 4.320 -0.000 0.000 0.288 78 A C 0.712 178.121 177.584 -0.291 0.000 1.172 78 A CA -0.119 51.745 52.037 -0.288 0.000 0.733 78 A CB 0.203 18.758 19.000 -0.741 0.000 1.320 78 A HN 1.020 nan 8.150 nan 0.000 0.419 79 V N -0.064 119.694 119.914 -0.260 0.000 2.307 79 V HA 0.042 4.162 4.120 -0.000 0.000 0.245 79 V C 0.765 176.727 176.094 -0.219 0.000 1.045 79 V CA 2.581 64.783 62.300 -0.163 0.000 1.024 79 V CB -0.626 31.140 31.823 -0.095 0.000 0.651 79 V HN 0.931 nan 8.190 nan 0.000 0.449 80 D N -2.796 117.370 120.400 -0.390 0.000 2.639 80 D HA 0.495 5.135 4.640 -0.000 0.000 0.271 80 D C -1.729 174.198 176.300 -0.622 0.000 1.254 80 D CA -0.584 53.198 54.000 -0.364 0.000 0.810 80 D CB 1.703 42.443 40.800 -0.099 0.000 1.351 80 D HN -0.035 nan 8.370 nan 0.000 0.427 81 F N 0.408 120.369 119.950 0.017 0.000 2.578 81 F HA 0.441 4.968 4.527 -0.000 0.000 0.311 81 F C 0.648 176.457 175.800 0.014 0.000 1.094 81 F CA -1.035 56.975 58.000 0.017 0.000 0.923 81 F CB 1.855 40.864 39.000 0.015 0.000 1.230 81 F HN 0.195 nan 8.300 nan 0.000 0.450 82 S N 0.335 116.144 115.700 0.183 0.000 2.576 82 S HA 0.298 4.768 4.470 -0.000 0.000 0.272 82 S C 1.301 175.973 174.600 0.119 0.000 1.352 82 S CA -0.200 58.068 58.200 0.113 0.000 1.021 82 S CB 1.077 64.326 63.200 0.081 0.000 0.887 82 S HN 0.998 nan 8.310 nan 0.000 0.542 83 G N 0.810 109.656 108.800 0.076 0.000 2.442 83 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 83 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 83 G C 1.236 176.162 174.900 0.042 0.000 1.141 83 G CA 1.212 46.345 45.100 0.054 0.000 0.763 83 G HN 0.740 nan 8.290 nan 0.000 0.554 84 T N 1.551 116.132 114.554 0.045 0.000 2.708 84 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 84 T C 2.848 177.572 174.700 0.039 0.000 1.037 84 T CA 1.506 63.627 62.100 0.035 0.000 1.146 84 T CB -0.422 68.466 68.868 0.033 0.000 0.865 84 T HN 0.386 nan 8.240 nan 0.000 0.435 85 A N 1.537 124.400 122.820 0.072 0.000 1.859 85 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 85 A C 2.187 179.797 177.584 0.043 0.000 1.198 85 A CA 2.257 54.352 52.037 0.097 0.000 0.629 85 A CB -0.883 18.234 19.000 0.195 0.000 0.830 85 A HN 0.622 nan 8.150 nan 0.000 0.446 86 E N -1.133 119.074 120.200 0.012 0.000 2.118 86 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 86 E C 1.969 178.502 176.600 -0.112 0.000 0.992 86 E CA 1.763 58.064 56.400 -0.165 0.000 0.804 86 E CB -0.168 29.445 29.700 -0.146 0.000 0.741 86 E HN 0.600 nan 8.360 nan 0.000 0.458 87 T N 0.530 115.057 114.554 -0.046 0.000 2.732 87 T HA -0.087 4.263 4.350 -0.000 0.000 0.261 87 T C 1.628 176.310 174.700 -0.030 0.000 1.040 87 T CA 1.420 63.500 62.100 -0.034 0.000 1.145 87 T CB -0.079 68.781 68.868 -0.013 0.000 0.866 87 T HN 0.175 nan 8.240 nan 0.000 0.427 88 K N 0.603 120.995 120.400 -0.015 0.000 2.148 88 K HA 0.114 4.434 4.320 -0.000 0.000 0.204 88 K C 2.163 178.753 176.600 -0.018 0.000 1.050 88 K CA 0.855 57.136 56.287 -0.010 0.000 0.942 88 K CB -0.206 32.297 32.500 0.005 0.000 0.724 88 K HN 0.338 nan 8.250 nan 0.000 0.446 89 I N 1.495 122.046 120.570 -0.032 0.000 2.233 89 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 89 I C 1.452 177.533 176.117 -0.061 0.000 1.093 89 I CA 1.102 62.375 61.300 -0.044 0.000 1.380 89 I CB -0.210 37.748 38.000 -0.071 0.000 1.067 89 I HN 0.082 nan 8.210 nan 0.000 0.413 90 D N 0.692 121.041 120.400 -0.085 0.000 2.351 90 D HA -0.170 4.470 4.640 -0.000 0.000 0.216 90 D C 2.120 178.392 176.300 -0.046 0.000 0.968 90 D CA 0.892 54.847 54.000 -0.076 0.000 0.899 90 D CB -0.102 40.644 40.800 -0.090 0.000 0.907 90 D HN 0.496 nan 8.370 nan 0.000 0.514 91 Q N -0.340 119.439 119.800 -0.035 0.000 2.187 91 Q HA -0.037 4.303 4.340 -0.000 0.000 0.199 91 Q C 1.908 177.897 176.000 -0.018 0.000 0.957 91 Q CA 0.945 56.734 55.803 -0.023 0.000 0.857 91 Q CB 0.546 29.273 28.738 -0.018 0.000 0.929 91 Q HN 0.322 nan 8.270 nan 0.000 0.453 92 V N -5.718 114.185 119.914 -0.018 0.000 3.398 92 V HA 0.551 4.671 4.120 -0.000 0.000 0.298 92 V C 0.411 176.498 176.094 -0.012 0.000 1.496 92 V CA 0.290 62.583 62.300 -0.012 0.000 1.044 92 V CB 0.730 32.548 31.823 -0.008 0.000 0.880 92 V HN 0.202 nan 8.190 nan 0.000 0.443 93 G N 0.052 108.840 108.800 -0.020 0.000 2.894 93 G HA2 0.589 4.549 3.960 -0.000 0.000 0.164 93 G HA3 0.589 4.549 3.960 -0.000 0.000 0.164 93 G C -1.530 173.349 174.900 -0.034 0.000 1.180 93 G CA 0.044 45.133 45.100 -0.018 0.000 0.997 93 G HN 0.285 nan 8.290 nan 0.000 0.572 94 E N -0.522 119.654 120.200 -0.041 0.000 2.291 94 E HA 0.558 4.908 4.350 -0.000 0.000 0.276 94 E C -0.869 175.665 176.600 -0.111 0.000 0.896 94 E CA -0.823 55.536 56.400 -0.068 0.000 0.774 94 E CB 1.937 31.614 29.700 -0.038 0.000 1.227 94 E HN 0.740 nan 8.360 nan 0.000 0.413 95 A N 3.561 126.243 122.820 -0.230 0.000 2.309 95 A HA 0.547 4.866 4.320 -0.000 0.000 0.290 95 A C -0.680 176.706 177.584 -0.331 0.000 1.206 95 A CA -0.370 51.377 52.037 -0.483 0.000 0.850 95 A CB 0.693 19.149 19.000 -0.905 0.000 1.118 95 A HN 0.319 nan 8.150 nan 0.000 0.523 96 V N 2.784 122.646 119.914 -0.086 0.000 2.680 96 V HA 0.503 4.623 4.120 -0.000 0.000 0.309 96 V C 0.679 176.937 176.094 0.273 0.000 1.052 96 V CA -0.315 62.028 62.300 0.072 0.000 0.908 96 V CB 2.065 33.933 31.823 0.075 0.000 1.001 96 V HN 1.093 nan 8.190 nan 0.000 0.431 97 S N 4.120 119.934 115.700 0.190 0.000 2.580 97 S HA 0.257 4.727 4.470 -0.000 0.000 0.274 97 S C 0.846 175.489 174.600 0.070 0.000 1.329 97 S CA -0.343 57.965 58.200 0.181 0.000 1.036 97 S CB 0.956 64.218 63.200 0.103 0.000 0.919 97 S HN 0.503 nan 8.310 nan 0.000 0.515 98 L N 2.455 123.685 121.223 0.011 0.000 2.131 98 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 98 L C 2.408 179.164 176.870 -0.189 0.000 1.092 98 L CA 1.764 56.544 54.840 -0.099 0.000 0.759 98 L CB -1.239 40.746 42.059 -0.123 0.000 0.903 98 L HN 0.840 nan 8.230 nan 0.000 0.435 99 E N -0.974 119.153 120.200 -0.122 0.000 2.118 99 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 99 E C 2.212 178.741 176.600 -0.118 0.000 0.992 99 E CA 1.340 57.662 56.400 -0.130 0.000 0.804 99 E CB -0.135 29.522 29.700 -0.072 0.000 0.741 99 E HN 0.576 nan 8.360 nan 0.000 0.458 100 Q N -0.201 119.559 119.800 -0.067 0.000 2.083 100 Q HA -0.023 4.317 4.340 -0.000 0.000 0.198 100 Q C 2.291 178.265 176.000 -0.045 0.000 0.969 100 Q CA 1.029 56.809 55.803 -0.039 0.000 0.838 100 Q CB -0.163 28.573 28.738 -0.003 0.000 0.900 100 Q HN 0.290 nan 8.270 nan 0.000 0.436 101 A N 1.659 124.444 122.820 -0.058 0.000 1.859 101 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 101 A C 2.092 179.620 177.584 -0.094 0.000 1.198 101 A CA 1.513 53.536 52.037 -0.023 0.000 0.629 101 A CB -0.936 18.052 19.000 -0.019 0.000 0.830 101 A HN 0.329 nan 8.150 nan 0.000 0.446 102 I N -0.688 119.638 120.570 -0.406 0.000 2.236 102 I HA -0.312 3.857 4.170 -0.000 0.000 0.249 102 I C 2.626 178.658 176.117 -0.141 0.000 1.102 102 I CA 2.087 63.085 61.300 -0.503 0.000 1.365 102 I CB -0.353 37.295 38.000 -0.585 0.000 1.051 102 I HN 0.604 nan 8.210 nan 0.000 0.420 103 E N 0.902 121.047 120.200 -0.093 0.000 2.076 103 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 103 E C 1.725 178.336 176.600 0.019 0.000 0.979 103 E CA 0.775 57.158 56.400 -0.029 0.000 0.807 103 E CB 0.151 29.832 29.700 -0.032 0.000 0.761 103 E HN 0.443 nan 8.360 nan 0.000 0.454 104 N N 0.972 119.691 118.700 0.032 0.000 2.457 104 N HA -0.087 4.653 4.740 -0.000 0.000 0.180 104 N C 0.090 175.660 175.510 0.101 0.000 1.050 104 N CA 0.618 53.703 53.050 0.058 0.000 0.906 104 N CB 0.161 38.682 38.487 0.057 0.000 0.968 104 N HN 0.065 nan 8.380 nan 0.000 0.445 105 N N -0.169 118.622 118.700 0.152 0.000 2.751 105 N HA 0.148 4.888 4.740 -0.000 0.000 0.234 105 N C -2.586 173.140 175.510 0.359 0.000 1.403 105 N CA -1.258 51.931 53.050 0.232 0.000 0.747 105 N CB 1.037 39.694 38.487 0.282 0.000 1.326 105 N HN -0.137 nan 8.380 nan 0.000 0.532 106 P HA 0.115 nan 4.420 nan 0.000 0.245 106 P C 0.107 177.605 177.300 0.329 0.000 1.212 106 P CA 0.601 63.898 63.100 0.329 0.000 0.774 106 P CB 0.646 32.443 31.700 0.160 0.000 0.999 107 E N -0.370 119.954 120.200 0.207 0.000 2.472 107 E HA 0.258 4.608 4.350 -0.000 0.000 0.196 107 E C 1.193 177.740 176.600 -0.088 0.000 1.033 107 E CA 0.267 56.705 56.400 0.063 0.000 0.886 107 E CB -0.762 28.961 29.700 0.038 0.000 0.944 107 E HN 0.129 nan 8.360 nan 0.000 0.492 108 G N 1.769 110.519 108.800 -0.084 0.000 2.370 108 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.293 108 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.293 108 G C 0.004 174.695 174.900 -0.350 0.000 0.992 108 G CA 0.584 45.355 45.100 -0.548 0.000 1.247 108 G HN 0.246 nan 8.290 nan 0.000 0.505 109 S N 0.538 116.157 115.700 -0.135 0.000 2.638 109 S HA 0.681 5.150 4.470 -0.000 0.000 0.298 109 S C 0.465 175.053 174.600 -0.021 0.000 1.111 109 S CA -0.511 57.618 58.200 -0.118 0.000 1.027 109 S CB 1.282 64.480 63.200 -0.004 0.000 1.064 109 S HN 0.727 nan 8.310 nan 0.000 0.525 110 H N -1.277 117.759 119.070 -0.057 0.000 2.527 110 H HA -0.127 4.429 4.556 -0.000 0.000 0.321 110 H C -0.397 174.915 175.328 -0.027 0.000 1.092 110 H CA 0.845 56.873 56.048 -0.032 0.000 1.118 110 H CB -1.577 28.179 29.762 -0.009 0.000 1.536 110 H HN 0.589 nan 8.280 nan 0.000 0.407 111 V N 0.727 120.631 119.914 -0.017 0.000 2.680 111 V HA 0.666 4.785 4.120 -0.000 0.000 0.309 111 V C -0.095 175.977 176.094 -0.035 0.000 1.052 111 V CA -0.982 61.304 62.300 -0.024 0.000 0.908 111 V CB 2.507 34.254 31.823 -0.126 0.000 1.001 111 V HN 0.425 nan 8.190 nan 0.000 0.431 112 R N 4.560 125.063 120.500 0.005 0.000 2.480 112 R HA 0.674 5.014 4.340 -0.000 0.000 0.306 112 R C -1.791 174.514 176.300 0.009 0.000 0.958 112 R CA -0.398 55.704 56.100 0.003 0.000 0.861 112 R CB 1.901 32.221 30.300 0.033 0.000 1.171 112 R HN 0.612 nan 8.270 nan 0.000 0.445 113 V N 6.585 126.489 119.914 -0.016 0.000 2.408 113 V HA 0.321 4.441 4.120 -0.000 0.000 0.267 113 V C -0.054 176.037 176.094 -0.005 0.000 1.047 113 V CA -0.293 62.001 62.300 -0.010 0.000 0.937 113 V CB 0.866 32.670 31.823 -0.032 0.000 0.999 113 V HN 0.608 nan 8.190 nan 0.000 0.472 114 I N 6.595 127.176 120.570 0.019 0.000 2.433 114 I HA 0.639 4.809 4.170 -0.000 0.000 0.292 114 I C 0.102 176.231 176.117 0.020 0.000 1.001 114 I CA -0.396 60.920 61.300 0.027 0.000 1.119 114 I CB 1.779 39.823 38.000 0.073 0.000 1.289 114 I HN 0.768 nan 8.210 nan 0.000 0.438 115 R N 0.000 120.506 120.500 0.010 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.106 56.100 0.010 0.000 0.921 115 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535