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 2otj_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 0.007 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 2.064 122.472 120.400 0.013 0.000 2.316 2 K HA 0.342 4.662 4.320 -0.000 0.000 0.289 2 K C 1.119 177.726 176.600 0.012 0.000 1.070 2 K CA -0.232 56.065 56.287 0.017 0.000 0.928 2 K CB 1.073 33.591 32.500 0.031 0.000 1.039 2 K HN 0.610 nan 8.250 nan 0.000 0.480 3 T N 1.423 115.982 114.554 0.008 0.000 2.777 3 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 3 T C 0.937 175.642 174.700 0.008 0.000 1.040 3 T CA 0.960 63.063 62.100 0.006 0.000 1.141 3 T CB -0.140 68.730 68.868 0.003 0.000 0.868 3 T HN 0.477 nan 8.240 nan 0.000 0.444 4 N N 1.875 120.583 118.700 0.012 0.000 2.452 4 N HA 0.054 4.794 4.740 -0.000 0.000 0.266 4 N C -2.111 173.406 175.510 0.011 0.000 1.209 4 N CA -1.744 51.313 53.050 0.012 0.000 0.929 4 N CB 1.498 39.995 38.487 0.017 0.000 1.063 4 N HN 0.003 nan 8.380 nan 0.000 0.472 5 P HA -0.007 nan 4.420 nan 0.000 0.217 5 P C 0.927 178.229 177.300 0.003 0.000 1.151 5 P CA 1.136 64.239 63.100 0.005 0.000 0.828 5 P CB 0.335 32.037 31.700 0.003 0.000 0.788 6 R N -0.789 119.714 120.500 0.004 0.000 2.092 6 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 6 R C 2.131 178.431 176.300 0.001 0.000 1.119 6 R CA 0.949 57.050 56.100 0.002 0.000 0.970 6 R CB -1.341 28.961 30.300 0.004 0.000 0.864 6 R HN 0.197 nan 8.270 nan 0.000 0.440 7 L N 0.889 122.117 121.223 0.009 0.000 2.141 7 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 7 L C 1.962 178.837 176.870 0.009 0.000 1.094 7 L CA 1.588 56.435 54.840 0.012 0.000 0.763 7 L CB -0.122 41.956 42.059 0.032 0.000 0.908 7 L HN -0.026 nan 8.230 nan 0.000 0.437 8 S N -1.159 114.546 115.700 0.008 0.000 2.371 8 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 8 S C 1.984 176.583 174.600 -0.002 0.000 1.029 8 S CA 1.278 59.482 58.200 0.006 0.000 0.978 8 S CB -0.196 63.009 63.200 0.007 0.000 0.833 8 S HN 0.534 nan 8.310 nan 0.000 0.466 9 S N 2.003 117.699 115.700 -0.007 0.000 2.348 9 S HA -0.059 4.411 4.470 -0.000 0.000 0.221 9 S C 1.861 176.445 174.600 -0.026 0.000 1.033 9 S CA 1.050 59.241 58.200 -0.015 0.000 1.010 9 S CB -0.604 62.586 63.200 -0.016 0.000 0.891 9 S HN 0.374 nan 8.310 nan 0.000 0.442 10 L N 2.283 123.489 121.223 -0.029 0.000 2.021 10 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 10 L C 1.914 178.757 176.870 -0.045 0.000 1.074 10 L CA 1.700 56.512 54.840 -0.047 0.000 0.760 10 L CB -0.779 41.255 42.059 -0.042 0.000 0.889 10 L HN 0.322 nan 8.230 nan 0.000 0.433 11 I N -0.516 120.039 120.570 -0.024 0.000 2.226 11 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 11 I C 2.579 178.691 176.117 -0.009 0.000 1.100 11 I CA 1.210 62.503 61.300 -0.012 0.000 1.374 11 I CB -0.669 37.333 38.000 0.002 0.000 1.057 11 I HN 0.410 nan 8.210 nan 0.000 0.413 12 A N 0.478 123.291 122.820 -0.012 0.000 1.933 12 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 12 A C 1.912 179.484 177.584 -0.020 0.000 1.175 12 A CA 1.973 54.004 52.037 -0.009 0.000 0.628 12 A CB -0.517 18.477 19.000 -0.009 0.000 0.814 12 A HN 0.337 nan 8.150 nan 0.000 0.444 13 D N 0.121 120.497 120.400 -0.040 0.000 2.097 13 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 13 D C 1.905 178.156 176.300 -0.082 0.000 0.984 13 D CA 0.964 54.924 54.000 -0.066 0.000 0.826 13 D CB -0.450 40.295 40.800 -0.090 0.000 0.973 13 D HN 0.417 nan 8.370 nan 0.000 0.460 14 L N 0.541 121.715 121.223 -0.082 0.000 2.129 14 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 14 L C 2.306 179.204 176.870 0.046 0.000 1.087 14 L CA 1.261 56.071 54.840 -0.050 0.000 0.757 14 L CB -0.180 41.883 42.059 0.007 0.000 0.896 14 L HN 0.018 nan 8.230 nan 0.000 0.434 15 K N -1.047 119.371 120.400 0.029 0.000 2.031 15 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 15 K C 2.382 179.007 176.600 0.041 0.000 1.049 15 K CA 1.398 57.712 56.287 0.045 0.000 0.939 15 K CB -0.256 32.260 32.500 0.027 0.000 0.717 15 K HN 0.096 nan 8.250 nan 0.000 0.438 16 S N 0.851 116.561 115.700 0.016 0.000 2.383 16 S HA -0.184 4.286 4.470 -0.000 0.000 0.229 16 S C 2.049 176.667 174.600 0.030 0.000 1.030 16 S CA 1.381 59.589 58.200 0.014 0.000 1.002 16 S CB -0.193 63.003 63.200 -0.006 0.000 0.829 16 S HN 0.373 nan 8.310 nan 0.000 0.467 17 A N 0.837 123.674 122.820 0.028 0.000 1.930 17 A HA 0.331 4.651 4.320 -0.000 0.000 0.217 17 A C 2.399 180.095 177.584 0.186 0.000 1.175 17 A CA 1.605 53.686 52.037 0.074 0.000 0.627 17 A CB -1.130 17.846 19.000 -0.040 0.000 0.815 17 A HN 0.741 nan 8.150 nan 0.000 0.443 18 A N -0.295 122.639 122.820 0.191 0.000 1.968 18 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 18 A C 2.230 179.870 177.584 0.093 0.000 1.169 18 A CA 1.243 53.383 52.037 0.171 0.000 0.638 18 A CB -0.302 18.790 19.000 0.153 0.000 0.812 18 A HN 0.532 nan 8.150 nan 0.000 0.446 19 R N -0.494 120.049 120.500 0.072 0.000 2.062 19 R HA 0.018 4.358 4.340 -0.000 0.000 0.226 19 R C 2.455 178.780 176.300 0.042 0.000 1.125 19 R CA 1.463 57.591 56.100 0.046 0.000 0.966 19 R CB -0.292 30.029 30.300 0.035 0.000 0.861 19 R HN 0.464 nan 8.270 nan 0.000 0.433 20 S N 0.541 116.269 115.700 0.047 0.000 2.326 20 S HA 0.001 4.471 4.470 -0.000 0.000 0.211 20 S C 1.041 175.670 174.600 0.049 0.000 1.031 20 S CA 0.577 58.801 58.200 0.040 0.000 0.985 20 S CB -0.051 63.169 63.200 0.035 0.000 0.961 20 S HN 0.184 nan 8.310 nan 0.000 0.436 21 S N 0.685 116.428 115.700 0.071 0.000 2.617 21 S HA 0.329 4.799 4.470 -0.000 0.000 0.255 21 S C 1.507 176.149 174.600 0.069 0.000 1.318 21 S CA -0.025 58.223 58.200 0.081 0.000 0.978 21 S CB 0.190 63.466 63.200 0.127 0.000 0.961 21 S HN 0.558 nan 8.310 nan 0.000 0.582 22 G N -0.159 108.672 108.800 0.052 0.000 2.848 22 G HA2 0.284 4.244 3.960 -0.000 0.000 0.208 22 G HA3 0.284 4.244 3.960 -0.000 0.000 0.208 22 G C 0.653 175.552 174.900 -0.002 0.000 1.152 22 G CA 0.041 45.153 45.100 0.020 0.000 0.789 22 G HN 0.849 nan 8.290 nan 0.000 0.531 23 G N -0.481 108.334 108.800 0.026 0.000 2.321 23 G HA2 0.397 4.357 3.960 -0.000 0.000 0.237 23 G HA3 0.397 4.357 3.960 -0.000 0.000 0.237 23 G C 0.802 175.656 174.900 -0.077 0.000 1.282 23 G CA 0.362 45.420 45.100 -0.071 0.000 0.886 23 G HN 0.510 nan 8.290 nan 0.000 0.528 24 A N 1.488 124.205 122.820 -0.171 0.000 2.390 24 A HA 0.326 4.646 4.320 -0.000 0.000 0.225 24 A C 2.093 179.588 177.584 -0.149 0.000 1.232 24 A CA 1.018 52.987 52.037 -0.115 0.000 0.964 24 A CB 0.193 19.131 19.000 -0.103 0.000 1.064 24 A HN 1.282 nan 8.150 nan 0.000 0.525 25 V N -4.247 115.481 119.914 -0.311 0.000 2.599 25 V HA -0.066 4.054 4.120 -0.000 0.000 0.245 25 V C 2.007 178.031 176.094 -0.117 0.000 1.046 25 V CA 1.029 63.136 62.300 -0.321 0.000 1.065 25 V CB -1.494 29.978 31.823 -0.585 0.000 0.703 25 V HN 0.647 nan 8.190 nan 0.000 0.464 26 W N 1.642 122.934 121.300 -0.014 0.000 2.421 26 W HA 0.125 4.785 4.660 -0.000 0.000 0.270 26 W C 2.440 178.950 176.519 -0.017 0.000 1.233 26 W CA 0.393 57.730 57.345 -0.014 0.000 1.226 26 W CB -0.299 29.157 29.460 -0.008 0.000 1.121 26 W HN 0.397 nan 8.180 nan 0.000 0.579 27 G N -0.720 108.188 108.800 0.180 0.000 2.595 27 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.213 27 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.213 27 G C 0.805 175.740 174.900 0.058 0.000 1.141 27 G CA 0.920 46.080 45.100 0.100 0.000 0.806 27 G HN 0.172 nan 8.290 nan 0.000 0.530 28 D N -0.176 120.245 120.400 0.035 0.000 2.162 28 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 28 D C 2.525 178.837 176.300 0.020 0.000 0.967 28 D CA 0.484 54.488 54.000 0.007 0.000 0.840 28 D CB 0.186 40.966 40.800 -0.033 0.000 0.972 28 D HN 0.083 nan 8.370 nan 0.000 0.482 29 V N 0.403 120.352 119.914 0.059 0.000 2.548 29 V HA -0.084 4.036 4.120 -0.000 0.000 0.249 29 V C 2.334 178.448 176.094 0.033 0.000 1.055 29 V CA 1.440 63.776 62.300 0.060 0.000 1.065 29 V CB -0.395 31.525 31.823 0.161 0.000 0.681 29 V HN 0.283 nan 8.190 nan 0.000 0.462 30 A N -0.210 122.646 122.820 0.060 0.000 1.898 30 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 30 A C 2.154 179.749 177.584 0.018 0.000 1.181 30 A CA 1.701 53.759 52.037 0.035 0.000 0.620 30 A CB -0.377 18.655 19.000 0.052 0.000 0.819 30 A HN 0.595 nan 8.150 nan 0.000 0.442 31 E N -0.965 119.248 120.200 0.021 0.000 2.106 31 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 31 E C 2.254 178.865 176.600 0.019 0.000 0.984 31 E CA 1.109 57.521 56.400 0.020 0.000 0.806 31 E CB -0.086 29.625 29.700 0.017 0.000 0.750 31 E HN 0.432 nan 8.360 nan 0.000 0.458 32 R N 1.288 121.787 120.500 -0.002 0.000 2.115 32 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 32 R C 1.922 178.189 176.300 -0.056 0.000 1.100 32 R CA 1.098 57.191 56.100 -0.010 0.000 0.980 32 R CB -0.514 29.762 30.300 -0.040 0.000 0.875 32 R HN 0.173 nan 8.270 nan 0.000 0.445 33 L N 0.190 121.330 121.223 -0.138 0.000 2.141 33 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 33 L C 2.015 178.956 176.870 0.118 0.000 1.094 33 L CA 1.379 56.080 54.840 -0.232 0.000 0.763 33 L CB -0.403 41.554 42.059 -0.169 0.000 0.908 33 L HN 0.292 nan 8.230 nan 0.000 0.437 34 E N 0.151 120.403 120.200 0.087 0.000 2.274 34 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 34 E C 0.545 177.218 176.600 0.122 0.000 0.996 34 E CA 0.448 56.905 56.400 0.095 0.000 0.840 34 E CB 0.199 29.930 29.700 0.052 0.000 0.772 34 E HN 0.431 nan 8.360 nan 0.000 0.491 35 K N 1.295 121.791 120.400 0.160 0.000 2.180 35 K HA 0.139 4.459 4.320 -0.000 0.000 0.251 35 K C -2.469 174.187 176.600 0.093 0.000 1.014 35 K CA -1.790 54.570 56.287 0.122 0.000 0.913 35 K CB 0.026 32.597 32.500 0.118 0.000 1.008 35 K HN -0.201 nan 8.250 nan 0.000 0.490 36 P HA -0.077 nan 4.420 nan 0.000 0.266 36 P C 0.102 177.172 177.300 -0.383 0.000 1.186 36 P CA 0.497 63.516 63.100 -0.134 0.000 0.767 36 P CB 0.450 32.105 31.700 -0.075 0.000 0.820 37 R N 2.671 122.893 120.500 -0.464 0.000 2.105 37 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 37 R C 2.293 178.384 176.300 -0.349 0.000 1.135 37 R CA 1.795 57.510 56.100 -0.643 0.000 0.967 37 R CB -0.354 29.759 30.300 -0.311 0.000 0.861 37 R HN 0.563 nan 8.270 nan 0.000 0.442 38 R N 0.325 120.715 120.500 -0.183 0.000 2.159 38 R HA -0.088 4.252 4.340 -0.000 0.000 0.237 38 R C 1.885 178.158 176.300 -0.046 0.000 1.131 38 R CA 1.871 57.919 56.100 -0.086 0.000 0.982 38 R CB -0.844 29.422 30.300 -0.056 0.000 0.868 38 R HN 0.220 nan 8.270 nan 0.000 0.453 39 T N -2.395 112.131 114.554 -0.047 0.000 3.067 39 T HA -0.006 4.344 4.350 -0.000 0.000 0.261 39 T C 0.664 175.445 174.700 0.135 0.000 1.110 39 T CA -0.001 62.122 62.100 0.038 0.000 1.113 39 T CB -0.485 68.415 68.868 0.054 0.000 0.917 39 T HN 0.382 nan 8.240 nan 0.000 0.499 40 H N 1.358 120.423 119.070 -0.008 0.000 2.895 40 H HA 0.455 5.011 4.556 -0.000 0.000 0.371 40 H C 0.659 175.979 175.328 -0.015 0.000 1.219 40 H CA -0.506 55.535 56.048 -0.012 0.000 1.431 40 H CB 0.418 30.171 29.762 -0.015 0.000 1.414 40 H HN 0.449 nan 8.280 nan 0.000 0.617 41 A N 1.622 124.499 122.820 0.096 0.000 2.340 41 A HA 0.198 4.518 4.320 -0.000 0.000 0.268 41 A C -0.165 177.433 177.584 0.023 0.000 1.100 41 A CA -0.488 51.571 52.037 0.037 0.000 0.803 41 A CB 0.295 19.297 19.000 0.003 0.000 1.043 41 A HN 0.828 nan 8.150 nan 0.000 0.488 42 E N 1.488 121.698 120.200 0.017 0.000 2.731 42 E HA 0.390 4.740 4.350 -0.000 0.000 0.248 42 E C -1.375 175.232 176.600 0.010 0.000 1.084 42 E CA -0.330 56.075 56.400 0.009 0.000 0.776 42 E CB 1.527 31.236 29.700 0.015 0.000 1.404 42 E HN 0.427 nan 8.360 nan 0.000 0.395 43 V N 1.733 121.648 119.914 0.003 0.000 2.472 43 V HA 0.347 4.467 4.120 -0.000 0.000 0.290 43 V C 0.425 176.533 176.094 0.023 0.000 1.037 43 V CA -1.079 61.231 62.300 0.018 0.000 0.908 43 V CB 1.359 33.195 31.823 0.021 0.000 0.985 43 V HN 0.501 nan 8.190 nan 0.000 0.454 44 N N 2.087 120.807 118.700 0.032 0.000 2.447 44 N HA 0.464 5.204 4.740 -0.000 0.000 0.271 44 N C 1.067 176.602 175.510 0.042 0.000 1.226 44 N CA -0.609 52.462 53.050 0.035 0.000 0.980 44 N CB 1.858 40.362 38.487 0.029 0.000 1.206 44 N HN 0.531 nan 8.380 nan 0.000 0.558 45 L N 0.389 121.638 121.223 0.043 0.000 2.093 45 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 45 L C 2.329 179.214 176.870 0.025 0.000 1.085 45 L CA 1.148 56.015 54.840 0.044 0.000 0.755 45 L CB -0.737 41.348 42.059 0.043 0.000 0.904 45 L HN 0.667 nan 8.230 nan 0.000 0.435 46 G N -0.198 108.610 108.800 0.013 0.000 2.485 46 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.221 46 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.221 46 G C 1.817 176.702 174.900 -0.026 0.000 1.115 46 G CA 0.639 45.734 45.100 -0.009 0.000 0.751 46 G HN 0.290 nan 8.290 nan 0.000 0.567 47 R N -0.369 120.137 120.500 0.010 0.000 2.140 47 R HA 0.210 4.550 4.340 -0.000 0.000 0.213 47 R C 2.435 178.770 176.300 0.059 0.000 1.059 47 R CA 0.289 56.411 56.100 0.038 0.000 1.000 47 R CB -0.128 30.238 30.300 0.110 0.000 0.910 47 R HN 0.422 nan 8.270 nan 0.000 0.455 48 I N 0.653 121.258 120.570 0.058 0.000 2.353 48 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 48 I C 2.208 178.344 176.117 0.033 0.000 1.119 48 I CA 1.037 62.380 61.300 0.071 0.000 1.417 48 I CB -0.200 37.845 38.000 0.075 0.000 1.078 48 I HN 0.148 nan 8.210 nan 0.000 0.421 49 E N 1.509 121.707 120.200 -0.003 0.000 2.204 49 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 49 E C 2.215 178.764 176.600 -0.086 0.000 0.990 49 E CA 1.342 57.725 56.400 -0.028 0.000 0.821 49 E CB -0.144 29.539 29.700 -0.029 0.000 0.750 49 E HN 0.268 nan 8.360 nan 0.000 0.477 50 R N -1.530 118.862 120.500 -0.180 0.000 2.127 50 R HA -0.004 4.336 4.340 -0.000 0.000 0.217 50 R C 1.014 177.033 176.300 -0.469 0.000 1.074 50 R CA 1.001 56.862 56.100 -0.399 0.000 0.991 50 R CB 0.058 29.961 30.300 -0.662 0.000 0.895 50 R HN 0.321 nan 8.270 nan 0.000 0.450 51 Y N -1.153 119.155 120.300 0.013 0.000 2.453 51 Y HA 0.430 4.980 4.550 -0.000 0.000 0.247 51 Y C 0.450 176.358 175.900 0.014 0.000 1.124 51 Y CA -0.550 57.557 58.100 0.011 0.000 1.243 51 Y CB 0.958 39.423 38.460 0.009 0.000 1.213 51 Y HN 0.021 nan 8.280 nan 0.000 0.523 52 A N 1.474 124.371 122.820 0.127 0.000 2.302 52 A HA 0.605 4.925 4.320 -0.000 0.000 0.285 52 A C -0.257 177.365 177.584 0.064 0.000 1.105 52 A CA -0.393 51.699 52.037 0.092 0.000 0.816 52 A CB 0.474 19.520 19.000 0.077 0.000 1.067 52 A HN 0.393 nan 8.150 nan 0.000 0.489 53 Q N 0.778 120.612 119.800 0.058 0.000 2.423 53 Q HA 0.563 4.903 4.340 -0.000 0.000 0.278 53 Q C -1.040 174.983 176.000 0.038 0.000 1.097 53 Q CA -0.828 55.002 55.803 0.044 0.000 0.809 53 Q CB 1.410 30.175 28.738 0.045 0.000 1.391 53 Q HN 0.685 nan 8.270 nan 0.000 0.428 54 E N 1.042 121.258 120.200 0.027 0.000 2.422 54 E HA -0.067 4.283 4.350 -0.000 0.000 0.260 54 E C -0.504 176.106 176.600 0.015 0.000 1.108 54 E CA 0.250 56.661 56.400 0.020 0.000 0.943 54 E CB 0.241 29.948 29.700 0.011 0.000 0.961 54 E HN 0.690 nan 8.360 nan 0.000 0.443 55 D N 1.084 121.488 120.400 0.007 0.000 2.983 55 D HA -0.206 4.434 4.640 -0.000 0.000 0.225 55 D C -0.445 175.857 176.300 0.003 0.000 1.174 55 D CA 1.340 55.333 54.000 -0.012 0.000 0.831 55 D CB -0.622 40.154 40.800 -0.040 0.000 1.104 55 D HN 0.514 nan 8.370 nan 0.000 0.421 56 E N 0.300 120.523 120.200 0.039 0.000 2.316 56 E HA 0.221 4.571 4.350 -0.000 0.000 0.254 56 E C -0.899 175.743 176.600 0.070 0.000 0.902 56 E CA -0.372 56.070 56.400 0.071 0.000 0.801 56 E CB 0.961 30.705 29.700 0.073 0.000 1.270 56 E HN -0.169 nan 8.360 nan 0.000 0.414 57 T N 2.810 117.414 114.554 0.083 0.000 2.853 57 T HA 0.084 4.434 4.350 -0.000 0.000 0.298 57 T C 0.087 174.840 174.700 0.089 0.000 0.978 57 T CA -0.172 61.984 62.100 0.094 0.000 1.152 57 T CB 0.550 69.491 68.868 0.123 0.000 0.914 57 T HN 0.196 nan 8.240 nan 0.000 0.539 58 V N 5.195 125.167 119.914 0.097 0.000 2.432 58 V HA 0.222 4.342 4.120 -0.000 0.000 0.271 58 V C 0.391 176.548 176.094 0.105 0.000 1.046 58 V CA -0.597 61.757 62.300 0.090 0.000 0.945 58 V CB 1.124 33.005 31.823 0.095 0.000 0.992 58 V HN 0.619 nan 8.190 nan 0.000 0.471 59 V N 6.259 126.221 119.914 0.081 0.000 2.394 59 V HA 0.396 4.516 4.120 -0.000 0.000 0.282 59 V C -0.123 176.002 176.094 0.053 0.000 1.031 59 V CA -0.335 62.024 62.300 0.100 0.000 0.881 59 V CB 1.994 33.883 31.823 0.110 0.000 0.982 59 V HN 0.647 nan 8.190 nan 0.000 0.451 60 V N 8.271 128.204 119.914 0.032 0.000 2.350 60 V HA 0.358 4.478 4.120 -0.000 0.000 0.285 60 V C -1.786 174.281 176.094 -0.044 0.000 1.014 60 V CA -1.371 60.916 62.300 -0.021 0.000 0.831 60 V CB 1.981 33.761 31.823 -0.071 0.000 1.000 60 V HN 0.785 nan 8.190 nan 0.000 0.433 61 P HA 0.246 nan 4.420 nan 0.000 0.235 61 P C 0.445 177.658 177.300 -0.145 0.000 1.725 61 P CA 0.562 63.612 63.100 -0.083 0.000 0.894 61 P CB 0.623 32.283 31.700 -0.067 0.000 1.704 62 G N -0.354 108.376 108.800 -0.118 0.000 3.046 62 G HA2 0.288 4.248 3.960 -0.000 0.000 0.137 62 G HA3 0.288 4.248 3.960 -0.000 0.000 0.137 62 G C -1.491 173.337 174.900 -0.120 0.000 1.207 62 G CA -0.312 44.735 45.100 -0.089 0.000 1.218 62 G HN 0.157 nan 8.290 nan 0.000 0.625 63 K N -0.055 120.282 120.400 -0.105 0.000 2.422 63 K HA 0.653 4.973 4.320 -0.000 0.000 0.251 63 K C -1.507 175.000 176.600 -0.155 0.000 0.933 63 K CA -0.545 55.644 56.287 -0.164 0.000 0.798 63 K CB 2.618 35.071 32.500 -0.079 0.000 1.238 63 K HN 0.249 nan 8.250 nan 0.000 0.428 64 V N 5.159 124.932 119.914 -0.235 0.000 2.427 64 V HA 0.422 4.542 4.120 -0.000 0.000 0.286 64 V C -0.173 175.928 176.094 0.011 0.000 1.034 64 V CA -0.796 61.445 62.300 -0.098 0.000 0.893 64 V CB 1.106 32.881 31.823 -0.079 0.000 0.982 64 V HN 0.630 nan 8.190 nan 0.000 0.452 65 L N 3.026 124.267 121.223 0.031 0.000 2.322 65 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 65 L C 1.412 178.316 176.870 0.056 0.000 1.012 65 L CA -0.639 54.228 54.840 0.045 0.000 0.815 65 L CB 1.430 43.506 42.059 0.029 0.000 1.295 65 L HN 0.719 nan 8.230 nan 0.000 0.438 66 G N 0.340 109.172 108.800 0.054 0.000 3.234 66 G HA2 0.019 3.979 3.960 -0.000 0.000 0.221 66 G HA3 0.019 3.979 3.960 -0.000 0.000 0.221 66 G C 0.387 175.307 174.900 0.034 0.000 1.229 66 G CA -0.057 45.071 45.100 0.048 0.000 0.909 66 G HN 0.442 nan 8.290 nan 0.000 0.510 67 S N -0.193 115.524 115.700 0.029 0.000 2.584 67 S HA 0.635 5.105 4.470 -0.000 0.000 0.273 67 S C 0.815 175.426 174.600 0.019 0.000 1.311 67 S CA 0.514 58.727 58.200 0.021 0.000 1.034 67 S CB 1.126 64.337 63.200 0.019 0.000 0.939 67 S HN 1.283 nan 8.310 nan 0.000 0.513 68 G N 0.997 109.805 108.800 0.013 0.000 2.796 68 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.571 68 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.571 68 G C -0.977 173.928 174.900 0.008 0.000 1.370 68 G CA -0.575 44.530 45.100 0.007 0.000 0.856 68 G HN 0.874 nan 8.290 nan 0.000 0.538 69 V N 0.223 120.138 119.914 0.002 0.000 2.547 69 V HA 0.737 4.857 4.120 -0.000 0.000 0.299 69 V C 0.132 176.227 176.094 0.002 0.000 1.040 69 V CA -0.544 61.757 62.300 0.002 0.000 0.913 69 V CB 1.557 33.378 31.823 -0.002 0.000 0.992 69 V HN 1.158 nan 8.190 nan 0.000 0.449 70 L N 3.801 125.029 121.223 0.007 0.000 2.343 70 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 70 L C 0.419 177.293 176.870 0.006 0.000 0.996 70 L CA 0.642 55.488 54.840 0.009 0.000 0.831 70 L CB 1.762 43.834 42.059 0.022 0.000 1.232 70 L HN 0.724 nan 8.230 nan 0.000 0.413 71 Q N 2.481 122.282 119.800 0.001 0.000 2.442 71 Q HA 0.229 4.569 4.340 -0.000 0.000 0.228 71 Q C -0.173 175.829 176.000 0.003 0.000 0.902 71 Q CA -0.017 55.786 55.803 0.000 0.000 0.933 71 Q CB 0.535 29.270 28.738 -0.004 0.000 1.071 71 Q HN 0.551 nan 8.270 nan 0.000 0.562 72 K N 2.217 122.620 120.400 0.005 0.000 2.485 72 K HA -0.057 4.263 4.320 -0.000 0.000 0.277 72 K C -0.379 176.229 176.600 0.012 0.000 0.990 72 K CA 0.226 56.518 56.287 0.009 0.000 0.994 72 K CB 0.277 32.785 32.500 0.013 0.000 0.906 72 K HN -0.038 nan 8.250 nan 0.000 0.488 73 D N 3.423 123.829 120.400 0.010 0.000 2.619 73 D HA 0.083 4.723 4.640 -0.000 0.000 0.224 73 D C -0.686 175.624 176.300 0.016 0.000 1.133 73 D CA -0.469 53.537 54.000 0.010 0.000 1.017 73 D CB -0.096 40.706 40.800 0.005 0.000 1.077 73 D HN 0.253 nan 8.370 nan 0.000 0.503 74 V N -0.302 119.627 119.914 0.024 0.000 2.732 74 V HA 0.618 4.738 4.120 -0.000 0.000 0.310 74 V C 0.487 176.606 176.094 0.042 0.000 1.053 74 V CA -0.818 61.504 62.300 0.037 0.000 0.957 74 V CB 1.735 33.587 31.823 0.049 0.000 1.018 74 V HN 0.122 nan 8.190 nan 0.000 0.452 75 T N 3.528 118.113 114.554 0.052 0.000 2.747 75 T HA 0.480 4.830 4.350 -0.000 0.000 0.301 75 T C -0.153 174.607 174.700 0.101 0.000 0.952 75 T CA -0.065 62.072 62.100 0.061 0.000 0.983 75 T CB 0.692 69.594 68.868 0.058 0.000 0.930 75 T HN 0.634 nan 8.240 nan 0.000 0.494 76 V N 3.457 123.448 119.914 0.129 0.000 2.407 76 V HA 0.680 4.800 4.120 -0.000 0.000 0.278 76 V C 0.342 176.628 176.094 0.319 0.000 1.037 76 V CA -0.859 61.571 62.300 0.216 0.000 0.900 76 V CB 1.143 33.136 31.823 0.284 0.000 0.983 76 V HN 0.970 nan 8.190 nan 0.000 0.459 77 A N 4.410 127.392 122.820 0.271 0.000 2.304 77 A HA 0.954 5.274 4.320 -0.000 0.000 0.314 77 A C -0.083 177.592 177.584 0.151 0.000 1.187 77 A CA -0.051 52.153 52.037 0.280 0.000 0.810 77 A CB 1.228 20.363 19.000 0.226 0.000 1.183 77 A HN 1.325 nan 8.150 nan 0.000 0.487 78 A N 1.592 124.440 122.820 0.047 0.000 2.564 78 A HA 0.657 4.977 4.320 -0.000 0.000 0.288 78 A C 0.538 178.001 177.584 -0.202 0.000 1.164 78 A CA -0.123 51.743 52.037 -0.284 0.000 0.712 78 A CB 0.251 18.736 19.000 -0.859 0.000 1.303 78 A HN 1.098 nan 8.150 nan 0.000 0.418 79 V N 0.096 119.890 119.914 -0.201 0.000 2.667 79 V HA 0.105 4.225 4.120 -0.000 0.000 0.252 79 V C 0.440 176.478 176.094 -0.092 0.000 1.065 79 V CA 2.211 64.447 62.300 -0.106 0.000 1.083 79 V CB -0.655 31.114 31.823 -0.091 0.000 0.692 79 V HN 0.841 nan 8.190 nan 0.000 0.468 80 D N -2.324 117.937 120.400 -0.232 0.000 2.720 80 D HA 0.370 5.010 4.640 -0.000 0.000 0.239 80 D C -1.810 174.287 176.300 -0.340 0.000 1.218 80 D CA -0.487 53.441 54.000 -0.119 0.000 0.748 80 D CB 1.625 42.416 40.800 -0.015 0.000 1.387 80 D HN -0.057 nan 8.370 nan 0.000 0.438 81 F N 0.748 120.708 119.950 0.017 0.000 2.546 81 F HA 0.476 5.003 4.527 -0.000 0.000 0.320 81 F C 1.114 176.923 175.800 0.015 0.000 1.076 81 F CA -0.785 57.226 58.000 0.017 0.000 0.928 81 F CB 1.807 40.817 39.000 0.016 0.000 1.189 81 F HN 0.166 nan 8.300 nan 0.000 0.465 82 S N 0.424 116.233 115.700 0.181 0.000 2.608 82 S HA 0.372 4.842 4.470 -0.000 0.000 0.261 82 S C 1.281 175.950 174.600 0.115 0.000 1.314 82 S CA -0.204 58.063 58.200 0.112 0.000 0.992 82 S CB 1.056 64.301 63.200 0.075 0.000 0.935 82 S HN 0.919 nan 8.310 nan 0.000 0.564 83 G N 0.709 109.553 108.800 0.073 0.000 2.491 83 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 83 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 83 G C 1.272 176.200 174.900 0.046 0.000 1.180 83 G CA 1.375 46.506 45.100 0.052 0.000 0.774 83 G HN 0.757 nan 8.290 nan 0.000 0.562 84 T N 1.502 116.084 114.554 0.046 0.000 2.821 84 T HA 0.085 4.435 4.350 -0.000 0.000 0.267 84 T C 2.792 177.522 174.700 0.051 0.000 1.046 84 T CA 1.432 63.555 62.100 0.038 0.000 1.139 84 T CB -0.327 68.562 68.868 0.034 0.000 0.871 84 T HN 0.398 nan 8.240 nan 0.000 0.454 85 A N 1.586 124.456 122.820 0.083 0.000 1.858 85 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 85 A C 2.173 179.817 177.584 0.099 0.000 1.190 85 A CA 1.887 53.995 52.037 0.119 0.000 0.617 85 A CB -0.732 18.383 19.000 0.190 0.000 0.827 85 A HN 0.579 nan 8.150 nan 0.000 0.443 86 E N -1.077 119.172 120.200 0.082 0.000 2.267 86 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 86 E C 1.790 178.345 176.600 -0.075 0.000 0.998 86 E CA 1.515 57.864 56.400 -0.084 0.000 0.830 86 E CB -0.070 29.562 29.700 -0.113 0.000 0.751 86 E HN 0.593 nan 8.360 nan 0.000 0.491 87 T N 0.285 114.827 114.554 -0.021 0.000 2.781 87 T HA -0.034 4.316 4.350 -0.000 0.000 0.252 87 T C 1.573 176.265 174.700 -0.015 0.000 1.039 87 T CA 0.957 63.044 62.100 -0.021 0.000 1.147 87 T CB -0.018 68.847 68.868 -0.006 0.000 0.865 87 T HN 0.120 nan 8.240 nan 0.000 0.423 88 K N 0.723 121.125 120.400 0.004 0.000 2.160 88 K HA -0.046 4.273 4.320 -0.000 0.000 0.206 88 K C 2.104 178.707 176.600 0.004 0.000 1.047 88 K CA 1.092 57.384 56.287 0.008 0.000 0.930 88 K CB -0.319 32.194 32.500 0.021 0.000 0.720 88 K HN 0.372 nan 8.250 nan 0.000 0.450 89 I N 1.192 121.761 120.570 -0.001 0.000 2.193 89 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 89 I C 1.492 177.590 176.117 -0.032 0.000 1.084 89 I CA 1.110 62.405 61.300 -0.008 0.000 1.365 89 I CB -0.235 37.757 38.000 -0.013 0.000 1.064 89 I HN 0.063 nan 8.210 nan 0.000 0.410 90 D N 0.652 121.017 120.400 -0.058 0.000 2.311 90 D HA -0.194 4.446 4.640 -0.000 0.000 0.212 90 D C 2.136 178.416 176.300 -0.032 0.000 0.972 90 D CA 0.968 54.935 54.000 -0.056 0.000 0.887 90 D CB -0.152 40.606 40.800 -0.070 0.000 0.915 90 D HN 0.471 nan 8.370 nan 0.000 0.497 91 Q N -0.401 119.385 119.800 -0.022 0.000 2.083 91 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 91 Q C 2.177 178.171 176.000 -0.010 0.000 0.969 91 Q CA 1.159 56.953 55.803 -0.014 0.000 0.838 91 Q CB 0.362 29.094 28.738 -0.009 0.000 0.900 91 Q HN 0.366 nan 8.270 nan 0.000 0.436 92 V N -5.138 114.771 119.914 -0.008 0.000 3.645 92 V HA 0.477 4.597 4.120 -0.000 0.000 0.275 92 V C 0.669 176.761 176.094 -0.003 0.000 1.356 92 V CA 0.596 62.894 62.300 -0.004 0.000 1.051 92 V CB 0.672 32.496 31.823 0.001 0.000 0.828 92 V HN 0.235 nan 8.190 nan 0.000 0.441 93 G N -0.122 108.674 108.800 -0.007 0.000 3.111 93 G HA2 0.578 4.538 3.960 -0.000 0.000 0.158 93 G HA3 0.578 4.538 3.960 -0.000 0.000 0.158 93 G C -1.420 173.468 174.900 -0.021 0.000 1.161 93 G CA 0.002 45.098 45.100 -0.006 0.000 1.025 93 G HN 0.286 nan 8.290 nan 0.000 0.619 94 E N -0.495 119.691 120.200 -0.022 0.000 2.291 94 E HA 0.561 4.911 4.350 -0.000 0.000 0.276 94 E C -0.945 175.607 176.600 -0.080 0.000 0.896 94 E CA -0.839 55.530 56.400 -0.050 0.000 0.774 94 E CB 1.986 31.668 29.700 -0.031 0.000 1.227 94 E HN 0.704 nan 8.360 nan 0.000 0.413 95 A N 3.408 126.109 122.820 -0.198 0.000 2.289 95 A HA 0.606 4.926 4.320 -0.000 0.000 0.298 95 A C -0.767 176.614 177.584 -0.338 0.000 1.208 95 A CA -0.386 51.388 52.037 -0.438 0.000 0.845 95 A CB 0.794 19.274 19.000 -0.867 0.000 1.125 95 A HN 0.315 nan 8.150 nan 0.000 0.517 96 V N 2.322 122.161 119.914 -0.125 0.000 2.789 96 V HA 0.520 4.640 4.120 -0.000 0.000 0.311 96 V C 0.521 176.742 176.094 0.211 0.000 1.073 96 V CA -0.419 61.894 62.300 0.022 0.000 0.921 96 V CB 2.167 34.026 31.823 0.060 0.000 1.009 96 V HN 1.110 nan 8.190 nan 0.000 0.426 97 S N 3.313 119.101 115.700 0.147 0.000 2.580 97 S HA 0.301 4.771 4.470 -0.000 0.000 0.274 97 S C 0.803 175.453 174.600 0.083 0.000 1.329 97 S CA -0.373 57.929 58.200 0.171 0.000 1.036 97 S CB 0.934 64.188 63.200 0.089 0.000 0.919 97 S HN 0.520 nan 8.310 nan 0.000 0.515 98 L N 1.816 123.067 121.223 0.047 0.000 2.261 98 L HA -0.006 4.334 4.340 -0.000 0.000 0.216 98 L C 2.340 179.115 176.870 -0.159 0.000 1.114 98 L CA 1.704 56.515 54.840 -0.048 0.000 0.777 98 L CB -1.075 40.953 42.059 -0.052 0.000 0.910 98 L HN 0.805 nan 8.230 nan 0.000 0.440 99 E N -1.193 118.948 120.200 -0.099 0.000 2.106 99 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 99 E C 2.218 178.744 176.600 -0.125 0.000 0.984 99 E CA 0.996 57.323 56.400 -0.122 0.000 0.806 99 E CB -0.079 29.581 29.700 -0.066 0.000 0.750 99 E HN 0.548 nan 8.360 nan 0.000 0.458 100 Q N -0.170 119.585 119.800 -0.075 0.000 2.049 100 Q HA -0.005 4.335 4.340 -0.000 0.000 0.198 100 Q C 2.286 178.244 176.000 -0.071 0.000 0.971 100 Q CA 1.121 56.891 55.803 -0.054 0.000 0.833 100 Q CB -0.202 28.527 28.738 -0.015 0.000 0.896 100 Q HN 0.294 nan 8.270 nan 0.000 0.434 101 A N 1.317 124.097 122.820 -0.067 0.000 1.903 101 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 101 A C 2.062 179.544 177.584 -0.171 0.000 1.191 101 A CA 1.619 53.636 52.037 -0.032 0.000 0.638 101 A CB -0.962 18.064 19.000 0.044 0.000 0.823 101 A HN 0.369 nan 8.150 nan 0.000 0.451 102 I N -0.897 119.371 120.570 -0.503 0.000 2.264 102 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 102 I C 2.609 178.579 176.117 -0.244 0.000 1.111 102 I CA 1.928 62.829 61.300 -0.665 0.000 1.382 102 I CB -0.309 37.275 38.000 -0.694 0.000 1.060 102 I HN 0.586 nan 8.210 nan 0.000 0.418 103 E N 1.006 121.118 120.200 -0.147 0.000 2.051 103 E HA -0.179 4.171 4.350 -0.000 0.000 0.189 103 E C 1.833 178.430 176.600 -0.006 0.000 0.979 103 E CA 0.883 57.245 56.400 -0.063 0.000 0.803 103 E CB 0.119 29.787 29.700 -0.053 0.000 0.761 103 E HN 0.413 nan 8.360 nan 0.000 0.451 104 N N 1.065 119.771 118.700 0.009 0.000 2.309 104 N HA -0.125 4.615 4.740 -0.000 0.000 0.182 104 N C 0.371 175.937 175.510 0.093 0.000 1.018 104 N CA 0.859 53.937 53.050 0.046 0.000 0.876 104 N CB -0.047 38.470 38.487 0.050 0.000 0.972 104 N HN 0.083 nan 8.380 nan 0.000 0.434 105 N N -0.327 118.462 118.700 0.147 0.000 2.697 105 N HA 0.161 4.901 4.740 -0.000 0.000 0.253 105 N C -2.309 173.430 175.510 0.382 0.000 1.604 105 N CA -1.530 51.666 53.050 0.243 0.000 0.772 105 N CB 0.946 39.612 38.487 0.299 0.000 1.267 105 N HN -0.107 nan 8.380 nan 0.000 0.510 106 P HA -0.089 nan 4.420 nan 0.000 0.221 106 P C 0.283 177.824 177.300 0.402 0.000 1.145 106 P CA 1.153 64.423 63.100 0.283 0.000 0.795 106 P CB 0.607 32.382 31.700 0.124 0.000 0.775 107 E N -0.560 119.796 120.200 0.260 0.000 2.481 107 E HA 0.222 4.572 4.350 -0.000 0.000 0.195 107 E C 1.212 177.820 176.600 0.013 0.000 1.047 107 E CA 0.489 56.967 56.400 0.131 0.000 0.867 107 E CB -0.969 28.774 29.700 0.072 0.000 0.858 107 E HN 0.209 nan 8.360 nan 0.000 0.513 108 G N 1.713 110.555 108.800 0.070 0.000 2.370 108 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.293 108 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.293 108 G C 0.009 174.748 174.900 -0.270 0.000 0.992 108 G CA 0.529 45.402 45.100 -0.378 0.000 1.247 108 G HN 0.307 nan 8.290 nan 0.000 0.505 109 S N 0.450 116.102 115.700 -0.081 0.000 2.578 109 S HA 0.701 5.171 4.470 -0.000 0.000 0.301 109 S C 0.393 175.002 174.600 0.014 0.000 1.091 109 S CA -0.364 57.783 58.200 -0.087 0.000 1.032 109 S CB 1.419 64.606 63.200 -0.022 0.000 1.064 109 S HN 0.951 nan 8.310 nan 0.000 0.508 110 H N -1.436 117.603 119.070 -0.051 0.000 2.677 110 H HA -0.117 4.439 4.556 -0.000 0.000 0.321 110 H C -0.836 174.473 175.328 -0.031 0.000 1.171 110 H CA 0.780 56.810 56.048 -0.030 0.000 1.139 110 H CB -1.542 28.215 29.762 -0.007 0.000 1.515 110 H HN 0.584 nan 8.280 nan 0.000 0.423 111 V N 1.432 121.339 119.914 -0.011 0.000 2.569 111 V HA 0.452 4.572 4.120 -0.000 0.000 0.301 111 V C -0.214 175.848 176.094 -0.053 0.000 1.044 111 V CA -0.914 61.369 62.300 -0.029 0.000 0.874 111 V CB 2.222 33.981 31.823 -0.106 0.000 1.002 111 V HN 0.417 nan 8.190 nan 0.000 0.424 112 R N 5.110 125.604 120.500 -0.009 0.000 2.265 112 R HA 0.647 4.986 4.340 -0.000 0.000 0.319 112 R C -1.289 175.003 176.300 -0.012 0.000 1.006 112 R CA -0.207 55.885 56.100 -0.012 0.000 0.880 112 R CB 1.567 31.879 30.300 0.021 0.000 1.077 112 R HN 0.543 nan 8.270 nan 0.000 0.454 113 V N 6.581 126.474 119.914 -0.036 0.000 2.461 113 V HA 0.333 4.453 4.120 -0.000 0.000 0.275 113 V C 0.071 176.154 176.094 -0.019 0.000 1.047 113 V CA -0.276 62.007 62.300 -0.029 0.000 0.955 113 V CB 1.074 32.869 31.823 -0.048 0.000 0.988 113 V HN 0.626 nan 8.190 nan 0.000 0.471 114 I N 6.201 126.772 120.570 0.002 0.000 2.533 114 I HA 0.632 4.802 4.170 -0.000 0.000 0.290 114 I C -0.026 176.098 176.117 0.012 0.000 1.056 114 I CA -0.463 60.845 61.300 0.015 0.000 1.057 114 I CB 2.072 40.108 38.000 0.059 0.000 1.240 114 I HN 0.808 nan 8.210 nan 0.000 0.423 115 R N 0.000 120.505 120.500 0.009 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 0.011 0.000 0.921 115 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535