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 1yit_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 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.203 63.200 0.005 0.000 0.593 2 K N 1.620 122.028 120.400 0.014 0.000 2.485 2 K HA 0.216 4.536 4.320 -0.000 0.000 0.277 2 K C 0.946 177.551 176.600 0.010 0.000 0.990 2 K CA 0.104 56.400 56.287 0.016 0.000 0.994 2 K CB 0.616 33.133 32.500 0.028 0.000 0.906 2 K HN 0.810 nan 8.250 nan 0.000 0.488 3 T N 0.657 115.215 114.554 0.007 0.000 2.990 3 T HA -0.034 4.316 4.350 -0.000 0.000 0.249 3 T C 0.326 175.029 174.700 0.006 0.000 1.039 3 T CA 0.018 62.121 62.100 0.004 0.000 1.036 3 T CB 0.042 68.911 68.868 0.001 0.000 0.994 3 T HN 0.449 nan 8.240 nan 0.000 0.489 4 N N 2.171 120.876 118.700 0.009 0.000 2.411 4 N HA 0.198 4.938 4.740 -0.000 0.000 0.259 4 N C -2.063 173.452 175.510 0.008 0.000 1.103 4 N CA -1.953 51.103 53.050 0.009 0.000 0.954 4 N CB 1.714 40.209 38.487 0.013 0.000 1.085 4 N HN 0.031 nan 8.380 nan 0.000 0.485 5 P HA -0.116 nan 4.420 nan 0.000 0.216 5 P C 0.933 178.233 177.300 0.000 0.000 1.150 5 P CA 1.407 64.508 63.100 0.002 0.000 0.837 5 P CB 0.332 32.032 31.700 0.001 0.000 0.786 6 R N -0.983 119.517 120.500 0.001 0.000 2.066 6 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 6 R C 2.227 178.525 176.300 -0.004 0.000 1.131 6 R CA 1.037 57.136 56.100 -0.002 0.000 0.955 6 R CB -1.576 28.724 30.300 0.000 0.000 0.851 6 R HN 0.171 nan 8.270 nan 0.000 0.432 7 L N 1.344 122.570 121.223 0.004 0.000 2.042 7 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 7 L C 2.049 178.921 176.870 0.003 0.000 1.076 7 L CA 1.794 56.638 54.840 0.007 0.000 0.749 7 L CB -0.467 41.608 42.059 0.027 0.000 0.893 7 L HN 0.019 nan 8.230 nan 0.000 0.432 8 S N -0.869 114.834 115.700 0.005 0.000 2.356 8 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 8 S C 1.971 176.568 174.600 -0.005 0.000 1.032 8 S CA 1.473 59.675 58.200 0.003 0.000 1.005 8 S CB -0.387 62.816 63.200 0.004 0.000 0.867 8 S HN 0.590 nan 8.310 nan 0.000 0.449 9 S N 1.813 117.507 115.700 -0.010 0.000 2.348 9 S HA -0.065 4.405 4.470 -0.000 0.000 0.221 9 S C 1.870 176.453 174.600 -0.028 0.000 1.033 9 S CA 1.137 59.327 58.200 -0.017 0.000 1.010 9 S CB -0.635 62.555 63.200 -0.017 0.000 0.891 9 S HN 0.389 nan 8.310 nan 0.000 0.442 10 L N 2.252 123.456 121.223 -0.032 0.000 2.021 10 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 10 L C 1.918 178.758 176.870 -0.051 0.000 1.074 10 L CA 1.731 56.541 54.840 -0.050 0.000 0.760 10 L CB -0.712 41.318 42.059 -0.047 0.000 0.889 10 L HN 0.323 nan 8.230 nan 0.000 0.433 11 I N -0.497 120.054 120.570 -0.031 0.000 2.286 11 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 11 I C 2.567 178.674 176.117 -0.016 0.000 1.115 11 I CA 1.135 62.423 61.300 -0.020 0.000 1.392 11 I CB -0.654 37.343 38.000 -0.006 0.000 1.065 11 I HN 0.425 nan 8.210 nan 0.000 0.418 12 A N 0.468 123.278 122.820 -0.017 0.000 1.930 12 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 12 A C 1.923 179.493 177.584 -0.024 0.000 1.175 12 A CA 1.810 53.839 52.037 -0.013 0.000 0.627 12 A CB -0.455 18.538 19.000 -0.012 0.000 0.815 12 A HN 0.336 nan 8.150 nan 0.000 0.443 13 D N 0.152 120.526 120.400 -0.044 0.000 2.117 13 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 13 D C 1.947 178.195 176.300 -0.086 0.000 0.982 13 D CA 0.916 54.874 54.000 -0.069 0.000 0.828 13 D CB -0.403 40.339 40.800 -0.095 0.000 0.967 13 D HN 0.426 nan 8.370 nan 0.000 0.464 14 L N 0.692 121.864 121.223 -0.086 0.000 2.079 14 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 14 L C 2.391 179.284 176.870 0.039 0.000 1.081 14 L CA 1.299 56.104 54.840 -0.059 0.000 0.752 14 L CB -0.195 41.861 42.059 -0.005 0.000 0.896 14 L HN 0.007 nan 8.230 nan 0.000 0.433 15 K N -0.811 119.605 120.400 0.027 0.000 1.984 15 K HA -0.170 4.149 4.320 -0.000 0.000 0.209 15 K C 2.340 178.965 176.600 0.042 0.000 1.046 15 K CA 1.559 57.871 56.287 0.043 0.000 0.934 15 K CB -0.430 32.085 32.500 0.025 0.000 0.717 15 K HN 0.105 nan 8.250 nan 0.000 0.438 16 S N 0.803 116.513 115.700 0.016 0.000 2.389 16 S HA -0.271 4.199 4.470 -0.000 0.000 0.231 16 S C 2.050 176.669 174.600 0.031 0.000 1.052 16 S CA 1.646 59.855 58.200 0.014 0.000 1.053 16 S CB -0.292 62.904 63.200 -0.006 0.000 0.886 16 S HN 0.398 nan 8.310 nan 0.000 0.456 17 A N 1.269 124.107 122.820 0.032 0.000 1.873 17 A HA 0.273 4.593 4.320 -0.000 0.000 0.215 17 A C 2.540 180.230 177.584 0.176 0.000 1.186 17 A CA 1.834 53.920 52.037 0.082 0.000 0.616 17 A CB -1.493 17.507 19.000 0.000 0.000 0.823 17 A HN 0.864 nan 8.150 nan 0.000 0.442 18 A N -0.204 122.734 122.820 0.197 0.000 1.940 18 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 18 A C 2.267 179.907 177.584 0.093 0.000 1.176 18 A CA 1.812 53.950 52.037 0.170 0.000 0.631 18 A CB -0.388 18.697 19.000 0.143 0.000 0.814 18 A HN 0.592 nan 8.150 nan 0.000 0.446 19 R N -0.738 119.805 120.500 0.071 0.000 2.052 19 R HA 0.038 4.378 4.340 -0.000 0.000 0.224 19 R C 2.587 178.913 176.300 0.044 0.000 1.149 19 R CA 1.206 57.334 56.100 0.046 0.000 0.962 19 R CB -0.506 29.814 30.300 0.034 0.000 0.856 19 R HN 0.458 nan 8.270 nan 0.000 0.433 20 S N 0.888 116.616 115.700 0.045 0.000 2.462 20 S HA -0.118 4.352 4.470 -0.000 0.000 0.219 20 S C 1.264 175.893 174.600 0.048 0.000 1.048 20 S CA 1.202 59.425 58.200 0.040 0.000 1.119 20 S CB -0.287 62.934 63.200 0.035 0.000 1.100 20 S HN 0.220 nan 8.310 nan 0.000 0.411 21 S N 0.310 116.051 115.700 0.069 0.000 2.618 21 S HA 0.358 4.828 4.470 -0.000 0.000 0.254 21 S C 1.582 176.222 174.600 0.067 0.000 1.284 21 S CA 0.036 58.282 58.200 0.075 0.000 0.975 21 S CB -0.139 63.129 63.200 0.113 0.000 1.022 21 S HN 0.612 nan 8.310 nan 0.000 0.571 22 G N -0.446 108.387 108.800 0.055 0.000 2.939 22 G HA2 0.339 4.299 3.960 -0.000 0.000 0.210 22 G HA3 0.339 4.299 3.960 -0.000 0.000 0.210 22 G C 0.613 175.513 174.900 0.000 0.000 1.160 22 G CA 0.053 45.166 45.100 0.022 0.000 0.770 22 G HN 0.823 nan 8.290 nan 0.000 0.543 23 G N 0.150 108.970 108.800 0.033 0.000 2.178 23 G HA2 0.374 4.334 3.960 -0.000 0.000 0.244 23 G HA3 0.374 4.334 3.960 -0.000 0.000 0.244 23 G C 0.865 175.715 174.900 -0.084 0.000 1.213 23 G CA 0.412 45.460 45.100 -0.087 0.000 0.912 23 G HN 0.478 nan 8.290 nan 0.000 0.474 24 A N 2.015 124.725 122.820 -0.183 0.000 2.259 24 A HA 0.278 4.598 4.320 -0.000 0.000 0.213 24 A C 2.271 179.766 177.584 -0.149 0.000 1.209 24 A CA 1.058 53.027 52.037 -0.113 0.000 0.910 24 A CB 0.099 19.038 19.000 -0.101 0.000 0.946 24 A HN 1.316 nan 8.150 nan 0.000 0.497 25 V N -3.806 115.913 119.914 -0.325 0.000 2.548 25 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 25 V C 2.057 178.077 176.094 -0.124 0.000 1.055 25 V CA 1.279 63.383 62.300 -0.326 0.000 1.065 25 V CB -1.492 29.977 31.823 -0.591 0.000 0.681 25 V HN 0.672 nan 8.190 nan 0.000 0.462 26 W N 1.603 122.893 121.300 -0.017 0.000 2.358 26 W HA 0.068 4.728 4.660 -0.000 0.000 0.303 26 W C 2.660 179.166 176.519 -0.021 0.000 1.208 26 W CA 0.562 57.897 57.345 -0.017 0.000 1.274 26 W CB -0.623 28.830 29.460 -0.011 0.000 1.138 26 W HN 0.361 nan 8.180 nan 0.000 0.515 27 G N -0.194 108.722 108.800 0.193 0.000 2.421 27 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 27 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 27 G C 0.876 175.813 174.900 0.062 0.000 1.143 27 G CA 1.402 46.563 45.100 0.103 0.000 0.784 27 G HN 0.147 nan 8.290 nan 0.000 0.541 28 D N -0.001 120.422 120.400 0.039 0.000 2.084 28 D HA -0.102 4.538 4.640 -0.000 0.000 0.194 28 D C 2.738 179.053 176.300 0.024 0.000 0.990 28 D CA 0.906 54.912 54.000 0.010 0.000 0.826 28 D CB -0.101 40.684 40.800 -0.026 0.000 0.971 28 D HN 0.117 nan 8.370 nan 0.000 0.453 29 V N 0.720 120.672 119.914 0.064 0.000 2.407 29 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 29 V C 2.437 178.543 176.094 0.021 0.000 1.055 29 V CA 1.710 64.044 62.300 0.056 0.000 1.049 29 V CB -0.874 31.041 31.823 0.153 0.000 0.662 29 V HN 0.265 nan 8.190 nan 0.000 0.455 30 A N -0.347 122.504 122.820 0.051 0.000 1.908 30 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 30 A C 2.206 179.795 177.584 0.007 0.000 1.181 30 A CA 2.018 54.070 52.037 0.024 0.000 0.627 30 A CB -0.477 18.549 19.000 0.043 0.000 0.818 30 A HN 0.612 nan 8.150 nan 0.000 0.445 31 E N -1.125 119.083 120.200 0.013 0.000 2.106 31 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 31 E C 2.316 178.919 176.600 0.005 0.000 0.984 31 E CA 1.176 57.583 56.400 0.011 0.000 0.806 31 E CB -0.084 29.623 29.700 0.012 0.000 0.750 31 E HN 0.449 nan 8.360 nan 0.000 0.458 32 R N 1.273 121.761 120.500 -0.019 0.000 2.075 32 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 32 R C 2.000 178.238 176.300 -0.102 0.000 1.126 32 R CA 1.283 57.362 56.100 -0.035 0.000 0.963 32 R CB -0.709 29.554 30.300 -0.062 0.000 0.858 32 R HN 0.174 nan 8.270 nan 0.000 0.435 33 L N 0.298 121.396 121.223 -0.208 0.000 2.131 33 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 33 L C 2.223 179.135 176.870 0.069 0.000 1.092 33 L CA 1.515 56.148 54.840 -0.345 0.000 0.759 33 L CB -0.460 41.465 42.059 -0.224 0.000 0.903 33 L HN 0.318 nan 8.230 nan 0.000 0.435 34 E N 0.096 120.332 120.200 0.059 0.000 2.268 34 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 34 E C 0.616 177.287 176.600 0.118 0.000 0.995 34 E CA 0.539 56.989 56.400 0.083 0.000 0.836 34 E CB 0.250 29.976 29.700 0.044 0.000 0.763 34 E HN 0.432 nan 8.360 nan 0.000 0.491 35 K N 0.873 121.371 120.400 0.162 0.000 2.118 35 K HA 0.177 4.497 4.320 -0.000 0.000 0.240 35 K C -2.479 174.193 176.600 0.119 0.000 1.035 35 K CA -1.831 54.535 56.287 0.131 0.000 0.899 35 K CB 0.033 32.604 32.500 0.118 0.000 1.085 35 K HN -0.202 nan 8.250 nan 0.000 0.498 36 P HA -0.029 nan 4.420 nan 0.000 0.266 36 P C -0.048 177.030 177.300 -0.369 0.000 1.193 36 P CA 0.396 63.425 63.100 -0.118 0.000 0.770 36 P CB 0.464 32.122 31.700 -0.069 0.000 0.836 37 R N 2.566 122.761 120.500 -0.508 0.000 2.127 37 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 37 R C 2.263 178.327 176.300 -0.393 0.000 1.134 37 R CA 1.656 57.290 56.100 -0.776 0.000 0.975 37 R CB -0.415 29.657 30.300 -0.380 0.000 0.865 37 R HN 0.559 nan 8.270 nan 0.000 0.447 38 R N 0.623 121.003 120.500 -0.199 0.000 2.152 38 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 38 R C 1.813 178.087 176.300 -0.045 0.000 1.117 38 R CA 1.867 57.912 56.100 -0.092 0.000 0.981 38 R CB -0.778 29.487 30.300 -0.059 0.000 0.870 38 R HN 0.202 nan 8.270 nan 0.000 0.451 39 T N -2.379 112.153 114.554 -0.036 0.000 3.067 39 T HA -0.008 4.342 4.350 -0.000 0.000 0.261 39 T C 0.645 175.433 174.700 0.147 0.000 1.110 39 T CA 0.028 62.159 62.100 0.051 0.000 1.113 39 T CB -0.511 68.400 68.868 0.071 0.000 0.917 39 T HN 0.394 nan 8.240 nan 0.000 0.499 40 H N 1.316 120.379 119.070 -0.011 0.000 2.822 40 H HA 0.453 5.009 4.556 -0.000 0.000 0.373 40 H C 0.517 175.835 175.328 -0.017 0.000 1.223 40 H CA -0.481 55.558 56.048 -0.015 0.000 1.436 40 H CB 0.432 30.183 29.762 -0.018 0.000 1.439 40 H HN 0.434 nan 8.280 nan 0.000 0.618 41 A N 1.833 124.708 122.820 0.092 0.000 2.328 41 A HA 0.197 4.517 4.320 -0.000 0.000 0.284 41 A C -0.251 177.346 177.584 0.022 0.000 1.160 41 A CA -0.579 51.479 52.037 0.035 0.000 0.818 41 A CB 0.236 19.236 19.000 0.000 0.000 1.087 41 A HN 0.783 nan 8.150 nan 0.000 0.504 42 E N 1.916 122.127 120.200 0.018 0.000 2.255 42 E HA 0.435 4.785 4.350 -0.000 0.000 0.245 42 E C -1.318 175.290 176.600 0.013 0.000 0.909 42 E CA -0.411 55.996 56.400 0.010 0.000 0.747 42 E CB 1.673 31.382 29.700 0.015 0.000 1.215 42 E HN 0.389 nan 8.360 nan 0.000 0.424 43 V N 2.649 122.567 119.914 0.008 0.000 2.513 43 V HA 0.323 4.443 4.120 -0.000 0.000 0.299 43 V C 0.226 176.342 176.094 0.036 0.000 1.035 43 V CA -1.106 61.209 62.300 0.025 0.000 0.889 43 V CB 1.615 33.454 31.823 0.027 0.000 0.988 43 V HN 0.568 nan 8.190 nan 0.000 0.440 44 N N 2.182 120.909 118.700 0.045 0.000 2.476 44 N HA 0.461 5.201 4.740 -0.000 0.000 0.275 44 N C 1.094 176.641 175.510 0.060 0.000 1.190 44 N CA -0.603 52.477 53.050 0.050 0.000 0.977 44 N CB 1.984 40.496 38.487 0.042 0.000 1.200 44 N HN 0.516 nan 8.380 nan 0.000 0.515 45 L N 0.559 121.818 121.223 0.060 0.000 2.079 45 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 45 L C 2.340 179.238 176.870 0.047 0.000 1.081 45 L CA 1.395 56.271 54.840 0.060 0.000 0.752 45 L CB -0.760 41.330 42.059 0.052 0.000 0.896 45 L HN 0.685 nan 8.230 nan 0.000 0.433 46 G N -0.226 108.596 108.800 0.036 0.000 2.475 46 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.220 46 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.220 46 G C 1.800 176.715 174.900 0.024 0.000 1.125 46 G CA 0.763 45.876 45.100 0.021 0.000 0.755 46 G HN 0.299 nan 8.290 nan 0.000 0.565 47 R N -0.181 120.355 120.500 0.061 0.000 2.119 47 R HA 0.165 4.505 4.340 -0.000 0.000 0.222 47 R C 2.480 178.865 176.300 0.142 0.000 1.088 47 R CA 0.512 56.682 56.100 0.116 0.000 0.984 47 R CB -0.196 30.193 30.300 0.149 0.000 0.884 47 R HN 0.426 nan 8.270 nan 0.000 0.447 48 I N 0.711 121.344 120.570 0.104 0.000 2.202 48 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 48 I C 2.339 178.497 176.117 0.068 0.000 1.091 48 I CA 1.192 62.555 61.300 0.105 0.000 1.368 48 I CB -0.346 37.710 38.000 0.094 0.000 1.058 48 I HN 0.192 nan 8.210 nan 0.000 0.410 49 E N 1.684 121.903 120.200 0.033 0.000 2.097 49 E HA -0.297 4.052 4.350 -0.000 0.000 0.196 49 E C 2.220 178.791 176.600 -0.048 0.000 1.000 49 E CA 1.730 58.130 56.400 -0.001 0.000 0.804 49 E CB -0.261 29.434 29.700 -0.009 0.000 0.740 49 E HN 0.255 nan 8.360 nan 0.000 0.454 50 R N -1.434 118.999 120.500 -0.111 0.000 2.066 50 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 50 R C 1.323 177.392 176.300 -0.384 0.000 1.131 50 R CA 1.706 57.614 56.100 -0.321 0.000 0.955 50 R CB -0.204 29.766 30.300 -0.549 0.000 0.851 50 R HN 0.350 nan 8.270 nan 0.000 0.432 51 Y N -0.836 119.473 120.300 0.015 0.000 2.467 51 Y HA 0.432 4.982 4.550 -0.000 0.000 0.250 51 Y C 0.415 176.324 175.900 0.016 0.000 1.155 51 Y CA -0.376 57.732 58.100 0.013 0.000 1.249 51 Y CB 0.799 39.266 38.460 0.011 0.000 1.146 51 Y HN 0.087 nan 8.280 nan 0.000 0.524 52 A N 1.336 124.233 122.820 0.128 0.000 2.279 52 A HA 0.649 4.969 4.320 -0.000 0.000 0.303 52 A C -0.252 177.369 177.584 0.063 0.000 1.108 52 A CA -0.478 51.615 52.037 0.094 0.000 0.830 52 A CB 0.579 19.628 19.000 0.081 0.000 1.106 52 A HN 0.390 nan 8.150 nan 0.000 0.493 53 Q N 0.918 120.752 119.800 0.057 0.000 2.331 53 Q HA 0.522 4.862 4.340 -0.000 0.000 0.272 53 Q C -1.049 174.972 176.000 0.036 0.000 1.062 53 Q CA -0.683 55.145 55.803 0.042 0.000 0.806 53 Q CB 1.352 30.116 28.738 0.043 0.000 1.312 53 Q HN 0.681 nan 8.270 nan 0.000 0.431 54 E N 1.717 121.931 120.200 0.024 0.000 2.467 54 E HA -0.107 4.243 4.350 -0.000 0.000 0.264 54 E C -0.551 176.057 176.600 0.013 0.000 1.020 54 E CA 0.826 57.236 56.400 0.017 0.000 0.945 54 E CB 0.249 29.954 29.700 0.008 0.000 0.942 54 E HN 0.696 nan 8.360 nan 0.000 0.449 55 D N 1.919 122.322 120.400 0.006 0.000 2.800 55 D HA -0.201 4.439 4.640 -0.000 0.000 0.232 55 D C -0.463 175.839 176.300 0.003 0.000 1.137 55 D CA 1.258 55.249 54.000 -0.014 0.000 0.718 55 D CB -0.792 39.982 40.800 -0.044 0.000 1.084 55 D HN 0.551 nan 8.370 nan 0.000 0.432 56 E N 0.329 120.553 120.200 0.039 0.000 2.542 56 E HA 0.143 4.493 4.350 -0.000 0.000 0.298 56 E C -0.914 175.729 176.600 0.071 0.000 0.980 56 E CA -0.339 56.103 56.400 0.071 0.000 0.792 56 E CB 0.755 30.499 29.700 0.073 0.000 1.463 56 E HN -0.122 nan 8.360 nan 0.000 0.389 57 T N 2.246 116.850 114.554 0.083 0.000 2.908 57 T HA 0.033 4.383 4.350 -0.000 0.000 0.301 57 T C 0.221 174.976 174.700 0.091 0.000 1.019 57 T CA 0.031 62.189 62.100 0.096 0.000 1.152 57 T CB 0.584 69.528 68.868 0.127 0.000 0.966 57 T HN 0.186 nan 8.240 nan 0.000 0.540 58 V N 5.276 125.250 119.914 0.099 0.000 2.368 58 V HA 0.187 4.307 4.120 -0.000 0.000 0.266 58 V C 0.347 176.506 176.094 0.109 0.000 1.045 58 V CA -0.538 61.817 62.300 0.093 0.000 0.899 58 V CB 1.103 32.986 31.823 0.099 0.000 1.006 58 V HN 0.661 nan 8.190 nan 0.000 0.470 59 V N 6.659 126.625 119.914 0.088 0.000 2.350 59 V HA 0.315 4.435 4.120 -0.000 0.000 0.276 59 V C 0.019 176.147 176.094 0.058 0.000 1.028 59 V CA -0.339 62.025 62.300 0.107 0.000 0.860 59 V CB 1.831 33.731 31.823 0.128 0.000 0.990 59 V HN 0.617 nan 8.190 nan 0.000 0.453 60 V N 8.811 128.746 119.914 0.036 0.000 2.328 60 V HA 0.325 4.445 4.120 -0.000 0.000 0.278 60 V C -1.659 174.412 176.094 -0.037 0.000 1.021 60 V CA -1.469 60.822 62.300 -0.013 0.000 0.838 60 V CB 1.879 33.670 31.823 -0.054 0.000 0.999 60 V HN 0.763 nan 8.190 nan 0.000 0.447 61 P HA 0.260 nan 4.420 nan 0.000 0.228 61 P C 0.408 177.635 177.300 -0.123 0.000 1.748 61 P CA 0.609 63.666 63.100 -0.072 0.000 0.909 61 P CB 0.517 32.182 31.700 -0.059 0.000 1.882 62 G N -0.043 108.691 108.800 -0.111 0.000 2.637 62 G HA2 0.200 4.159 3.960 -0.000 0.000 0.112 62 G HA3 0.200 4.159 3.960 -0.000 0.000 0.112 62 G C -1.636 173.192 174.900 -0.120 0.000 1.181 62 G CA -0.413 44.635 45.100 -0.087 0.000 1.150 62 G HN 0.226 nan 8.290 nan 0.000 0.561 63 K N 0.026 120.367 120.400 -0.098 0.000 2.371 63 K HA 0.684 5.004 4.320 -0.000 0.000 0.251 63 K C -1.288 175.228 176.600 -0.141 0.000 0.934 63 K CA -0.571 55.622 56.287 -0.157 0.000 0.798 63 K CB 2.466 34.918 32.500 -0.079 0.000 1.204 63 K HN 0.277 nan 8.250 nan 0.000 0.427 64 V N 5.366 125.150 119.914 -0.218 0.000 2.427 64 V HA 0.389 4.509 4.120 -0.000 0.000 0.286 64 V C -0.051 176.063 176.094 0.034 0.000 1.034 64 V CA -0.756 61.501 62.300 -0.072 0.000 0.893 64 V CB 1.052 32.856 31.823 -0.031 0.000 0.982 64 V HN 0.656 nan 8.190 nan 0.000 0.452 65 L N 3.096 124.348 121.223 0.050 0.000 2.313 65 L HA 0.661 5.001 4.340 -0.000 0.000 0.268 65 L C 1.307 178.220 176.870 0.072 0.000 1.010 65 L CA -0.611 54.265 54.840 0.059 0.000 0.814 65 L CB 1.388 43.469 42.059 0.038 0.000 1.304 65 L HN 0.717 nan 8.230 nan 0.000 0.441 66 G N -0.052 108.786 108.800 0.063 0.000 3.440 66 G HA2 0.105 4.064 3.960 -0.000 0.000 0.263 66 G HA3 0.105 4.064 3.960 -0.000 0.000 0.263 66 G C 0.233 175.158 174.900 0.041 0.000 1.236 66 G CA -0.055 45.079 45.100 0.056 0.000 0.927 66 G HN 0.414 nan 8.290 nan 0.000 0.530 67 S N 0.089 115.811 115.700 0.038 0.000 2.545 67 S HA 0.647 5.117 4.470 -0.000 0.000 0.275 67 S C 0.823 175.440 174.600 0.028 0.000 1.299 67 S CA 0.626 58.844 58.200 0.029 0.000 1.048 67 S CB 1.117 64.333 63.200 0.026 0.000 0.938 67 S HN 1.307 nan 8.310 nan 0.000 0.496 68 G N 1.419 110.232 108.800 0.022 0.000 2.698 68 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.225 68 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.225 68 G C -1.137 173.773 174.900 0.017 0.000 1.345 68 G CA -0.527 44.583 45.100 0.018 0.000 0.871 68 G HN 0.974 nan 8.290 nan 0.000 0.540 69 V N -0.068 119.853 119.914 0.012 0.000 2.604 69 V HA 0.748 4.868 4.120 -0.000 0.000 0.305 69 V C -0.051 176.049 176.094 0.010 0.000 1.043 69 V CA -0.636 61.670 62.300 0.010 0.000 0.888 69 V CB 1.580 33.405 31.823 0.004 0.000 0.995 69 V HN 1.257 nan 8.190 nan 0.000 0.429 70 L N 3.616 124.847 121.223 0.013 0.000 2.325 70 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 70 L C 0.543 177.418 176.870 0.008 0.000 1.004 70 L CA 0.672 55.521 54.840 0.015 0.000 0.823 70 L CB 1.696 43.771 42.059 0.026 0.000 1.236 70 L HN 0.743 nan 8.230 nan 0.000 0.415 71 Q N 2.682 122.484 119.800 0.004 0.000 2.471 71 Q HA 0.211 4.551 4.340 -0.000 0.000 0.241 71 Q C -0.180 175.821 176.000 0.002 0.000 0.886 71 Q CA -0.077 55.727 55.803 0.001 0.000 0.953 71 Q CB 0.542 29.278 28.738 -0.003 0.000 1.108 71 Q HN 0.575 nan 8.270 nan 0.000 0.575 72 K N 2.397 122.800 120.400 0.005 0.000 2.524 72 K HA -0.066 4.253 4.320 -0.000 0.000 0.279 72 K C -0.277 176.329 176.600 0.011 0.000 0.993 72 K CA 0.256 56.547 56.287 0.008 0.000 1.030 72 K CB 0.234 32.742 32.500 0.013 0.000 0.891 72 K HN -0.020 nan 8.250 nan 0.000 0.488 73 D N 3.578 123.983 120.400 0.008 0.000 2.619 73 D HA 0.089 4.729 4.640 -0.000 0.000 0.224 73 D C -0.471 175.837 176.300 0.013 0.000 1.133 73 D CA -0.489 53.516 54.000 0.007 0.000 1.017 73 D CB -0.108 40.694 40.800 0.002 0.000 1.077 73 D HN 0.264 nan 8.370 nan 0.000 0.503 74 V N -0.306 119.621 119.914 0.021 0.000 2.975 74 V HA 0.688 4.808 4.120 -0.000 0.000 0.318 74 V C 0.422 176.538 176.094 0.038 0.000 1.077 74 V CA -0.789 61.532 62.300 0.033 0.000 1.000 74 V CB 1.751 33.602 31.823 0.047 0.000 1.066 74 V HN 0.159 nan 8.190 nan 0.000 0.452 75 T N 2.079 116.664 114.554 0.051 0.000 2.758 75 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 75 T C -0.411 174.350 174.700 0.101 0.000 0.981 75 T CA -0.183 61.953 62.100 0.061 0.000 0.965 75 T CB 1.126 70.029 68.868 0.060 0.000 0.927 75 T HN 0.653 nan 8.240 nan 0.000 0.448 76 V N 3.074 123.066 119.914 0.130 0.000 2.435 76 V HA 0.753 4.873 4.120 -0.000 0.000 0.290 76 V C 0.116 176.402 176.094 0.319 0.000 1.030 76 V CA -0.879 61.554 62.300 0.221 0.000 0.881 76 V CB 1.415 33.418 31.823 0.299 0.000 0.983 76 V HN 1.010 nan 8.190 nan 0.000 0.445 77 A N 4.243 127.223 122.820 0.267 0.000 2.310 77 A HA 0.924 5.244 4.320 -0.000 0.000 0.304 77 A C -0.092 177.568 177.584 0.126 0.000 1.231 77 A CA -0.110 52.081 52.037 0.258 0.000 0.799 77 A CB 0.992 20.119 19.000 0.213 0.000 1.162 77 A HN 1.245 nan 8.150 nan 0.000 0.486 78 A N 1.670 124.477 122.820 -0.021 0.000 2.485 78 A HA 0.684 5.004 4.320 -0.000 0.000 0.292 78 A C 0.729 178.150 177.584 -0.273 0.000 1.147 78 A CA -0.253 51.588 52.037 -0.325 0.000 0.750 78 A CB 0.491 18.994 19.000 -0.828 0.000 1.331 78 A HN 1.038 nan 8.150 nan 0.000 0.419 79 V N 0.208 119.981 119.914 -0.235 0.000 2.667 79 V HA 0.062 4.182 4.120 -0.000 0.000 0.252 79 V C 0.523 176.529 176.094 -0.147 0.000 1.065 79 V CA 2.183 64.399 62.300 -0.141 0.000 1.083 79 V CB -0.704 31.055 31.823 -0.105 0.000 0.692 79 V HN 0.845 nan 8.190 nan 0.000 0.468 80 D N -2.342 117.874 120.400 -0.308 0.000 2.683 80 D HA 0.350 4.990 4.640 -0.000 0.000 0.246 80 D C -1.946 174.077 176.300 -0.460 0.000 1.238 80 D CA -0.469 53.402 54.000 -0.216 0.000 0.759 80 D CB 1.889 42.654 40.800 -0.059 0.000 1.349 80 D HN -0.035 nan 8.370 nan 0.000 0.426 81 F N 0.838 120.798 119.950 0.016 0.000 2.540 81 F HA 0.373 4.900 4.527 -0.000 0.000 0.317 81 F C 0.961 176.771 175.800 0.016 0.000 1.104 81 F CA -0.839 57.171 58.000 0.017 0.000 0.913 81 F CB 1.899 40.908 39.000 0.016 0.000 1.170 81 F HN 0.136 nan 8.300 nan 0.000 0.450 82 S N 0.767 116.575 115.700 0.181 0.000 2.573 82 S HA 0.270 4.740 4.470 -0.000 0.000 0.277 82 S C 1.337 176.009 174.600 0.120 0.000 1.346 82 S CA -0.163 58.105 58.200 0.113 0.000 1.034 82 S CB 1.141 64.389 63.200 0.080 0.000 0.879 82 S HN 0.968 nan 8.310 nan 0.000 0.528 83 G N 1.497 110.343 108.800 0.078 0.000 2.513 83 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 83 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 83 G C 1.297 176.225 174.900 0.047 0.000 1.160 83 G CA 1.411 46.544 45.100 0.056 0.000 0.767 83 G HN 0.769 nan 8.290 nan 0.000 0.571 84 T N 1.467 116.050 114.554 0.048 0.000 2.708 84 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 84 T C 2.809 177.538 174.700 0.049 0.000 1.037 84 T CA 1.633 63.756 62.100 0.039 0.000 1.146 84 T CB -0.469 68.422 68.868 0.037 0.000 0.865 84 T HN 0.428 nan 8.240 nan 0.000 0.435 85 A N 1.561 124.432 122.820 0.085 0.000 1.842 85 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 85 A C 2.137 179.763 177.584 0.070 0.000 1.206 85 A CA 2.361 54.470 52.037 0.120 0.000 0.630 85 A CB -1.117 18.016 19.000 0.222 0.000 0.839 85 A HN 0.608 nan 8.150 nan 0.000 0.447 86 E N -1.279 118.951 120.200 0.050 0.000 2.136 86 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 86 E C 2.026 178.561 176.600 -0.108 0.000 1.019 86 E CA 2.181 58.489 56.400 -0.152 0.000 0.819 86 E CB -0.299 29.320 29.700 -0.135 0.000 0.739 86 E HN 0.611 nan 8.360 nan 0.000 0.458 87 T N 0.304 114.833 114.554 -0.041 0.000 2.701 87 T HA -0.113 4.236 4.350 -0.000 0.000 0.263 87 T C 1.668 176.352 174.700 -0.027 0.000 1.040 87 T CA 1.485 63.566 62.100 -0.033 0.000 1.147 87 T CB -0.127 68.734 68.868 -0.012 0.000 0.865 87 T HN 0.184 nan 8.240 nan 0.000 0.426 88 K N 0.526 120.921 120.400 -0.008 0.000 2.097 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.206 88 K C 2.225 178.819 176.600 -0.010 0.000 1.049 88 K CA 1.090 57.376 56.287 -0.001 0.000 0.933 88 K CB -0.338 32.171 32.500 0.016 0.000 0.717 88 K HN 0.341 nan 8.250 nan 0.000 0.442 89 I N 1.622 122.180 120.570 -0.020 0.000 2.113 89 I HA -0.280 3.890 4.170 -0.000 0.000 0.238 89 I C 1.601 177.688 176.117 -0.048 0.000 1.070 89 I CA 1.280 62.562 61.300 -0.030 0.000 1.332 89 I CB -0.350 37.616 38.000 -0.057 0.000 1.044 89 I HN 0.113 nan 8.210 nan 0.000 0.402 90 D N 0.531 120.883 120.400 -0.079 0.000 2.357 90 D HA -0.211 4.429 4.640 -0.000 0.000 0.216 90 D C 2.113 178.388 176.300 -0.041 0.000 0.973 90 D CA 0.971 54.930 54.000 -0.069 0.000 0.912 90 D CB -0.213 40.537 40.800 -0.083 0.000 0.900 90 D HN 0.493 nan 8.370 nan 0.000 0.501 91 Q N -0.385 119.396 119.800 -0.031 0.000 2.079 91 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 91 Q C 1.983 177.974 176.000 -0.015 0.000 0.974 91 Q CA 1.166 56.957 55.803 -0.020 0.000 0.840 91 Q CB 0.407 29.137 28.738 -0.013 0.000 0.898 91 Q HN 0.348 nan 8.270 nan 0.000 0.430 92 V N -5.503 114.403 119.914 -0.013 0.000 3.432 92 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 92 V C 0.423 176.513 176.094 -0.007 0.000 1.464 92 V CA 0.353 62.648 62.300 -0.008 0.000 1.046 92 V CB 0.719 32.540 31.823 -0.003 0.000 0.887 92 V HN 0.248 nan 8.190 nan 0.000 0.441 93 G N 0.260 109.051 108.800 -0.014 0.000 2.795 93 G HA2 0.540 4.500 3.960 -0.000 0.000 0.127 93 G HA3 0.540 4.500 3.960 -0.000 0.000 0.127 93 G C -1.466 173.418 174.900 -0.027 0.000 1.203 93 G CA 0.186 45.279 45.100 -0.012 0.000 1.145 93 G HN 0.357 nan 8.290 nan 0.000 0.580 94 E N -0.568 119.613 120.200 -0.030 0.000 2.311 94 E HA 0.582 4.932 4.350 -0.000 0.000 0.281 94 E C -0.851 175.695 176.600 -0.091 0.000 0.905 94 E CA -0.801 55.564 56.400 -0.058 0.000 0.778 94 E CB 1.916 31.596 29.700 -0.033 0.000 1.240 94 E HN 0.797 nan 8.360 nan 0.000 0.410 95 A N 3.210 125.901 122.820 -0.215 0.000 2.290 95 A HA 0.677 4.997 4.320 -0.000 0.000 0.310 95 A C -0.836 176.569 177.584 -0.298 0.000 1.202 95 A CA -0.397 51.367 52.037 -0.455 0.000 0.837 95 A CB 0.941 19.345 19.000 -0.994 0.000 1.139 95 A HN 0.335 nan 8.150 nan 0.000 0.509 96 V N 1.649 121.535 119.914 -0.047 0.000 3.007 96 V HA 0.570 4.690 4.120 -0.000 0.000 0.311 96 V C 0.360 176.616 176.094 0.269 0.000 1.120 96 V CA -0.435 61.915 62.300 0.082 0.000 0.980 96 V CB 2.312 34.181 31.823 0.078 0.000 1.033 96 V HN 1.123 nan 8.190 nan 0.000 0.429 97 S N 2.385 118.188 115.700 0.172 0.000 2.562 97 S HA 0.401 4.871 4.470 -0.000 0.000 0.275 97 S C 0.760 175.390 174.600 0.051 0.000 1.281 97 S CA -0.464 57.827 58.200 0.151 0.000 1.045 97 S CB 1.096 64.348 63.200 0.086 0.000 0.962 97 S HN 0.479 nan 8.310 nan 0.000 0.503 98 L N 2.159 123.385 121.223 0.006 0.000 2.189 98 L HA -0.064 4.276 4.340 -0.000 0.000 0.214 98 L C 2.412 179.162 176.870 -0.199 0.000 1.097 98 L CA 1.747 56.528 54.840 -0.098 0.000 0.764 98 L CB -1.226 40.771 42.059 -0.104 0.000 0.900 98 L HN 0.780 nan 8.230 nan 0.000 0.436 99 E N -1.198 118.928 120.200 -0.125 0.000 2.153 99 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 99 E C 2.227 178.750 176.600 -0.129 0.000 0.988 99 E CA 0.933 57.251 56.400 -0.137 0.000 0.811 99 E CB -0.106 29.547 29.700 -0.077 0.000 0.746 99 E HN 0.558 nan 8.360 nan 0.000 0.466 100 Q N -0.110 119.643 119.800 -0.079 0.000 2.008 100 Q HA -0.003 4.337 4.340 -0.000 0.000 0.196 100 Q C 2.348 178.307 176.000 -0.069 0.000 0.973 100 Q CA 1.045 56.817 55.803 -0.052 0.000 0.826 100 Q CB -0.233 28.499 28.738 -0.010 0.000 0.894 100 Q HN 0.300 nan 8.270 nan 0.000 0.439 101 A N 1.376 124.160 122.820 -0.061 0.000 1.915 101 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 101 A C 2.062 179.557 177.584 -0.149 0.000 1.198 101 A CA 1.631 53.655 52.037 -0.023 0.000 0.647 101 A CB -1.001 18.027 19.000 0.047 0.000 0.825 101 A HN 0.372 nan 8.150 nan 0.000 0.456 102 I N -1.027 119.260 120.570 -0.471 0.000 2.208 102 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 102 I C 2.660 178.643 176.117 -0.224 0.000 1.097 102 I CA 1.938 62.864 61.300 -0.622 0.000 1.363 102 I CB -0.339 37.257 38.000 -0.674 0.000 1.051 102 I HN 0.522 nan 8.210 nan 0.000 0.413 103 E N 0.632 120.747 120.200 -0.142 0.000 2.152 103 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 103 E C 1.794 178.390 176.600 -0.007 0.000 0.983 103 E CA 0.726 57.090 56.400 -0.061 0.000 0.818 103 E CB 0.158 29.827 29.700 -0.052 0.000 0.758 103 E HN 0.487 nan 8.360 nan 0.000 0.467 104 N N 0.970 119.676 118.700 0.010 0.000 2.173 104 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 104 N C 0.803 176.368 175.510 0.091 0.000 1.025 104 N CA 0.829 53.907 53.050 0.046 0.000 0.852 104 N CB -0.117 38.402 38.487 0.053 0.000 0.998 104 N HN 0.026 nan 8.380 nan 0.000 0.427 105 N N 1.144 119.935 118.700 0.152 0.000 2.813 105 N HA 0.186 4.926 4.740 -0.000 0.000 0.282 105 N C -2.134 173.601 175.510 0.375 0.000 1.748 105 N CA -2.004 51.190 53.050 0.238 0.000 0.860 105 N CB 0.938 39.594 38.487 0.282 0.000 1.204 105 N HN -0.044 nan 8.380 nan 0.000 0.490 106 P HA -0.098 nan 4.420 nan 0.000 0.221 106 P C 0.194 177.727 177.300 0.389 0.000 1.145 106 P CA 1.069 64.350 63.100 0.301 0.000 0.795 106 P CB 0.560 32.340 31.700 0.134 0.000 0.775 107 E N -0.451 119.895 120.200 0.243 0.000 2.502 107 E HA 0.222 4.572 4.350 -0.000 0.000 0.194 107 E C 1.301 177.899 176.600 -0.002 0.000 1.062 107 E CA 0.361 56.829 56.400 0.114 0.000 0.867 107 E CB -1.146 28.593 29.700 0.065 0.000 0.888 107 E HN 0.200 nan 8.360 nan 0.000 0.510 108 G N 1.728 110.550 108.800 0.036 0.000 2.412 108 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.297 108 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.297 108 G C 0.109 174.825 174.900 -0.306 0.000 0.965 108 G CA 0.675 45.497 45.100 -0.462 0.000 1.134 108 G HN 0.328 nan 8.290 nan 0.000 0.511 109 S N -0.231 115.407 115.700 -0.103 0.000 2.638 109 S HA 0.657 5.127 4.470 -0.000 0.000 0.298 109 S C 0.378 174.972 174.600 -0.009 0.000 1.111 109 S CA -0.436 57.698 58.200 -0.109 0.000 1.027 109 S CB 1.303 64.471 63.200 -0.053 0.000 1.064 109 S HN 0.809 nan 8.310 nan 0.000 0.525 110 H N -1.353 117.685 119.070 -0.053 0.000 2.591 110 H HA -0.111 4.445 4.556 -0.000 0.000 0.325 110 H C -0.853 174.456 175.328 -0.032 0.000 1.096 110 H CA 0.797 56.827 56.048 -0.030 0.000 1.108 110 H CB -1.491 28.267 29.762 -0.006 0.000 1.590 110 H HN 0.618 nan 8.280 nan 0.000 0.399 111 V N 1.672 121.583 119.914 -0.005 0.000 2.777 111 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 111 V C -0.546 175.521 176.094 -0.045 0.000 1.112 111 V CA -0.927 61.359 62.300 -0.023 0.000 0.917 111 V CB 2.470 34.230 31.823 -0.104 0.000 1.018 111 V HN 0.463 nan 8.190 nan 0.000 0.426 112 R N 4.867 125.364 120.500 -0.005 0.000 2.295 112 R HA 0.678 5.018 4.340 -0.000 0.000 0.324 112 R C -1.419 174.875 176.300 -0.010 0.000 0.968 112 R CA -0.268 55.827 56.100 -0.009 0.000 0.837 112 R CB 1.664 31.978 30.300 0.024 0.000 1.133 112 R HN 0.551 nan 8.270 nan 0.000 0.450 113 V N 6.773 126.665 119.914 -0.036 0.000 2.427 113 V HA 0.291 4.411 4.120 -0.000 0.000 0.268 113 V C 0.055 176.132 176.094 -0.028 0.000 1.046 113 V CA -0.228 62.053 62.300 -0.031 0.000 0.970 113 V CB 0.846 32.638 31.823 -0.051 0.000 1.001 113 V HN 0.616 nan 8.190 nan 0.000 0.476 114 I N 6.573 127.139 120.570 -0.007 0.000 2.465 114 I HA 0.654 4.824 4.170 -0.000 0.000 0.291 114 I C 0.082 176.195 176.117 -0.006 0.000 1.014 114 I CA -0.438 60.858 61.300 -0.006 0.000 1.093 114 I CB 1.936 39.959 38.000 0.039 0.000 1.267 114 I HN 0.780 nan 8.210 nan 0.000 0.431 115 R N 0.000 120.489 120.500 -0.019 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 115 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535