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 1yjw_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 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 K N 1.644 122.047 120.400 0.005 0.000 2.297 2 K HA 0.422 4.742 4.320 -0.000 0.000 0.286 2 K C 0.848 177.451 176.600 0.005 0.000 1.053 2 K CA -0.102 56.189 56.287 0.008 0.000 0.940 2 K CB 1.218 33.730 32.500 0.020 0.000 1.019 2 K HN 0.314 nan 8.250 nan 0.000 0.475 3 T N 0.878 115.433 114.554 0.002 0.000 2.937 3 T HA -0.084 4.266 4.350 -0.000 0.000 0.260 3 T C 0.898 175.600 174.700 0.004 0.000 1.051 3 T CA 0.451 62.552 62.100 0.001 0.000 1.141 3 T CB -0.073 68.794 68.868 -0.001 0.000 0.879 3 T HN 0.446 nan 8.240 nan 0.000 0.459 4 N N 2.388 121.092 118.700 0.007 0.000 2.452 4 N HA 0.044 4.784 4.740 -0.000 0.000 0.266 4 N C -2.118 173.396 175.510 0.006 0.000 1.209 4 N CA -1.648 51.407 53.050 0.008 0.000 0.929 4 N CB 1.522 40.017 38.487 0.012 0.000 1.063 4 N HN 0.017 nan 8.380 nan 0.000 0.472 5 P HA -0.018 nan 4.420 nan 0.000 0.219 5 P C 0.941 178.240 177.300 -0.001 0.000 1.150 5 P CA 1.145 64.246 63.100 0.001 0.000 0.814 5 P CB 0.406 32.106 31.700 0.000 0.000 0.787 6 R N -0.686 119.814 120.500 -0.000 0.000 2.055 6 R HA -0.032 4.308 4.340 -0.000 0.000 0.228 6 R C 2.177 178.474 176.300 -0.005 0.000 1.143 6 R CA 0.947 57.044 56.100 -0.004 0.000 0.945 6 R CB -1.648 28.651 30.300 -0.002 0.000 0.841 6 R HN 0.124 nan 8.270 nan 0.000 0.429 7 L N 1.285 122.509 121.223 0.002 0.000 2.137 7 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 7 L C 2.306 179.178 176.870 0.003 0.000 1.085 7 L CA 1.842 56.685 54.840 0.006 0.000 0.760 7 L CB -0.702 41.372 42.059 0.026 0.000 0.893 7 L HN 0.099 nan 8.230 nan 0.000 0.434 8 S N -1.606 114.096 115.700 0.004 0.000 2.345 8 S HA -0.167 4.303 4.470 -0.000 0.000 0.220 8 S C 2.067 176.663 174.600 -0.007 0.000 1.031 8 S CA 1.486 59.688 58.200 0.002 0.000 0.996 8 S CB -0.359 62.843 63.200 0.003 0.000 0.882 8 S HN 0.678 nan 8.310 nan 0.000 0.445 9 S N 1.823 117.516 115.700 -0.012 0.000 2.343 9 S HA -0.103 4.367 4.470 -0.000 0.000 0.219 9 S C 1.783 176.364 174.600 -0.032 0.000 1.033 9 S CA 1.412 59.600 58.200 -0.020 0.000 1.014 9 S CB -0.835 62.353 63.200 -0.020 0.000 0.915 9 S HN 0.512 nan 8.310 nan 0.000 0.435 10 L N 2.146 123.347 121.223 -0.038 0.000 2.034 10 L HA -0.179 4.160 4.340 -0.000 0.000 0.217 10 L C 1.925 178.760 176.870 -0.059 0.000 1.077 10 L CA 1.767 56.572 54.840 -0.059 0.000 0.769 10 L CB -0.720 41.305 42.059 -0.056 0.000 0.890 10 L HN 0.349 nan 8.230 nan 0.000 0.435 11 I N -0.682 119.867 120.570 -0.035 0.000 2.226 11 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 11 I C 2.555 178.662 176.117 -0.018 0.000 1.100 11 I CA 1.261 62.548 61.300 -0.022 0.000 1.374 11 I CB -0.603 37.394 38.000 -0.004 0.000 1.057 11 I HN 0.449 nan 8.210 nan 0.000 0.413 12 A N 0.299 123.108 122.820 -0.018 0.000 1.930 12 A HA -0.211 4.108 4.320 -0.000 0.000 0.217 12 A C 1.930 179.499 177.584 -0.026 0.000 1.175 12 A CA 1.800 53.828 52.037 -0.015 0.000 0.627 12 A CB -0.466 18.527 19.000 -0.013 0.000 0.815 12 A HN 0.351 nan 8.150 nan 0.000 0.443 13 D N 0.096 120.467 120.400 -0.047 0.000 2.117 13 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 13 D C 1.928 178.172 176.300 -0.094 0.000 0.982 13 D CA 0.882 54.838 54.000 -0.072 0.000 0.828 13 D CB -0.375 40.366 40.800 -0.097 0.000 0.967 13 D HN 0.419 nan 8.370 nan 0.000 0.464 14 L N 0.673 121.836 121.223 -0.100 0.000 2.127 14 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 14 L C 2.335 179.220 176.870 0.024 0.000 1.089 14 L CA 1.276 56.065 54.840 -0.086 0.000 0.757 14 L CB -0.112 41.925 42.059 -0.036 0.000 0.899 14 L HN 0.015 nan 8.230 nan 0.000 0.434 15 K N -1.012 119.399 120.400 0.018 0.000 1.995 15 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 15 K C 2.265 178.889 176.600 0.040 0.000 1.041 15 K CA 1.374 57.685 56.287 0.041 0.000 0.942 15 K CB -0.485 32.030 32.500 0.024 0.000 0.731 15 K HN 0.048 nan 8.250 nan 0.000 0.439 16 S N 0.787 116.497 115.700 0.016 0.000 2.413 16 S HA -0.253 4.217 4.470 -0.000 0.000 0.237 16 S C 1.961 176.579 174.600 0.030 0.000 1.044 16 S CA 1.544 59.753 58.200 0.015 0.000 1.024 16 S CB -0.254 62.945 63.200 -0.002 0.000 0.829 16 S HN 0.400 nan 8.310 nan 0.000 0.475 17 A N 0.711 123.550 122.820 0.031 0.000 1.898 17 A HA 0.453 4.773 4.320 -0.000 0.000 0.214 17 A C 2.427 180.115 177.584 0.173 0.000 1.183 17 A CA 1.354 53.435 52.037 0.073 0.000 0.622 17 A CB -1.197 17.793 19.000 -0.017 0.000 0.824 17 A HN 0.780 nan 8.150 nan 0.000 0.444 18 A N -0.282 122.652 122.820 0.190 0.000 2.067 18 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 18 A C 2.204 179.848 177.584 0.100 0.000 1.158 18 A CA 1.398 53.547 52.037 0.186 0.000 0.661 18 A CB -0.298 18.805 19.000 0.171 0.000 0.801 18 A HN 0.558 nan 8.150 nan 0.000 0.452 19 R N -1.056 119.489 120.500 0.076 0.000 2.087 19 R HA 0.082 4.422 4.340 -0.000 0.000 0.216 19 R C 2.446 178.772 176.300 0.044 0.000 1.114 19 R CA 1.173 57.303 56.100 0.049 0.000 1.002 19 R CB -0.281 30.040 30.300 0.036 0.000 0.903 19 R HN 0.426 nan 8.270 nan 0.000 0.445 20 S N 0.718 116.447 115.700 0.048 0.000 2.336 20 S HA -0.016 4.454 4.470 -0.000 0.000 0.214 20 S C 1.177 175.806 174.600 0.049 0.000 1.032 20 S CA 0.835 59.059 58.200 0.041 0.000 1.001 20 S CB -0.062 63.159 63.200 0.036 0.000 0.953 20 S HN 0.169 nan 8.310 nan 0.000 0.430 21 S N 0.265 116.008 115.700 0.071 0.000 2.602 21 S HA 0.384 4.854 4.470 -0.000 0.000 0.257 21 S C 1.410 176.050 174.600 0.066 0.000 1.250 21 S CA -0.002 58.244 58.200 0.078 0.000 0.986 21 S CB 0.018 63.292 63.200 0.123 0.000 1.040 21 S HN 0.547 nan 8.310 nan 0.000 0.562 22 G N -0.468 108.363 108.800 0.051 0.000 3.233 22 G HA2 0.396 4.356 3.960 -0.000 0.000 0.234 22 G HA3 0.396 4.356 3.960 -0.000 0.000 0.234 22 G C 0.527 175.421 174.900 -0.010 0.000 1.137 22 G CA -0.096 45.015 45.100 0.017 0.000 0.763 22 G HN 0.792 nan 8.290 nan 0.000 0.549 23 G N -0.107 108.703 108.800 0.018 0.000 2.305 23 G HA2 0.407 4.367 3.960 -0.000 0.000 0.243 23 G HA3 0.407 4.367 3.960 -0.000 0.000 0.243 23 G C 0.841 175.687 174.900 -0.090 0.000 1.288 23 G CA 0.432 45.466 45.100 -0.110 0.000 0.901 23 G HN 0.418 nan 8.290 nan 0.000 0.516 24 A N 1.947 124.657 122.820 -0.182 0.000 2.127 24 A HA 0.252 4.572 4.320 -0.000 0.000 0.204 24 A C 2.343 179.847 177.584 -0.134 0.000 1.243 24 A CA 1.147 53.118 52.037 -0.109 0.000 0.887 24 A CB -0.103 18.836 19.000 -0.102 0.000 0.933 24 A HN 1.336 nan 8.150 nan 0.000 0.479 25 V N -3.279 116.458 119.914 -0.295 0.000 2.427 25 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 25 V C 2.093 178.145 176.094 -0.069 0.000 1.051 25 V CA 1.540 63.668 62.300 -0.288 0.000 1.048 25 V CB -1.516 29.975 31.823 -0.553 0.000 0.666 25 V HN 0.678 nan 8.190 nan 0.000 0.456 26 W N 1.498 122.789 121.300 -0.014 0.000 2.335 26 W HA 0.010 4.670 4.660 -0.000 0.000 0.311 26 W C 2.734 179.242 176.519 -0.018 0.000 1.213 26 W CA 0.667 58.003 57.345 -0.015 0.000 1.274 26 W CB -0.796 28.659 29.460 -0.009 0.000 1.148 26 W HN 0.368 nan 8.180 nan 0.000 0.498 27 G N -0.337 108.594 108.800 0.218 0.000 2.422 27 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 27 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 27 G C 0.859 175.804 174.900 0.075 0.000 1.140 27 G CA 1.453 46.623 45.100 0.116 0.000 0.775 27 G HN 0.193 nan 8.290 nan 0.000 0.545 28 D N -0.207 120.228 120.400 0.057 0.000 2.097 28 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 28 D C 2.662 178.984 176.300 0.037 0.000 0.989 28 D CA 0.806 54.821 54.000 0.024 0.000 0.827 28 D CB -0.023 40.770 40.800 -0.011 0.000 0.966 28 D HN 0.119 nan 8.370 nan 0.000 0.456 29 V N 0.570 120.531 119.914 0.078 0.000 2.427 29 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 29 V C 2.436 178.549 176.094 0.031 0.000 1.051 29 V CA 1.624 63.964 62.300 0.066 0.000 1.048 29 V CB -0.770 31.148 31.823 0.158 0.000 0.666 29 V HN 0.288 nan 8.190 nan 0.000 0.456 30 A N -0.165 122.691 122.820 0.059 0.000 1.908 30 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 30 A C 2.163 179.758 177.584 0.019 0.000 1.181 30 A CA 2.148 54.203 52.037 0.031 0.000 0.627 30 A CB -0.486 18.541 19.000 0.045 0.000 0.818 30 A HN 0.639 nan 8.150 nan 0.000 0.445 31 E N -1.182 119.033 120.200 0.025 0.000 2.106 31 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 31 E C 2.301 178.915 176.600 0.023 0.000 0.984 31 E CA 1.098 57.512 56.400 0.024 0.000 0.806 31 E CB -0.120 29.593 29.700 0.021 0.000 0.750 31 E HN 0.442 nan 8.360 nan 0.000 0.458 32 R N 1.484 121.985 120.500 0.003 0.000 2.075 32 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 32 R C 1.996 178.280 176.300 -0.027 0.000 1.126 32 R CA 1.332 57.429 56.100 -0.006 0.000 0.963 32 R CB -0.744 29.532 30.300 -0.041 0.000 0.858 32 R HN 0.187 nan 8.270 nan 0.000 0.435 33 L N 0.268 121.414 121.223 -0.127 0.000 2.141 33 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 33 L C 2.296 179.275 176.870 0.181 0.000 1.094 33 L CA 1.442 56.157 54.840 -0.208 0.000 0.763 33 L CB -0.459 41.488 42.059 -0.186 0.000 0.908 33 L HN 0.310 nan 8.230 nan 0.000 0.437 34 E N 0.187 120.446 120.200 0.099 0.000 2.265 34 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 34 E C 0.658 177.326 176.600 0.113 0.000 0.996 34 E CA 0.643 57.100 56.400 0.095 0.000 0.832 34 E CB 0.246 29.976 29.700 0.051 0.000 0.756 34 E HN 0.421 nan 8.360 nan 0.000 0.491 35 K N 0.799 121.288 120.400 0.148 0.000 2.118 35 K HA 0.161 4.481 4.320 -0.000 0.000 0.240 35 K C -2.451 174.181 176.600 0.053 0.000 1.035 35 K CA -1.785 54.562 56.287 0.100 0.000 0.899 35 K CB 0.025 32.582 32.500 0.095 0.000 1.085 35 K HN -0.186 nan 8.250 nan 0.000 0.498 36 P HA -0.049 nan 4.420 nan 0.000 0.267 36 P C -0.101 176.980 177.300 -0.365 0.000 1.195 36 P CA 0.419 63.436 63.100 -0.139 0.000 0.773 36 P CB 0.433 32.086 31.700 -0.079 0.000 0.837 37 R N 1.950 122.178 120.500 -0.453 0.000 2.189 37 R HA -0.135 4.205 4.340 -0.000 0.000 0.223 37 R C 2.167 178.288 176.300 -0.298 0.000 1.092 37 R CA 1.143 56.862 56.100 -0.635 0.000 0.989 37 R CB -0.281 29.813 30.300 -0.344 0.000 0.876 37 R HN 0.547 nan 8.270 nan 0.000 0.457 38 R N 0.216 120.618 120.500 -0.163 0.000 2.148 38 R HA -0.040 4.300 4.340 -0.000 0.000 0.223 38 R C 1.734 178.016 176.300 -0.030 0.000 1.088 38 R CA 1.689 57.746 56.100 -0.071 0.000 0.985 38 R CB -0.709 29.562 30.300 -0.048 0.000 0.880 38 R HN 0.116 nan 8.270 nan 0.000 0.451 39 T N -1.983 112.555 114.554 -0.026 0.000 3.148 39 T HA 0.029 4.379 4.350 -0.000 0.000 0.253 39 T C 0.440 175.240 174.700 0.166 0.000 1.134 39 T CA -0.104 62.028 62.100 0.055 0.000 1.051 39 T CB -0.438 68.468 68.868 0.064 0.000 0.959 39 T HN 0.350 nan 8.240 nan 0.000 0.525 40 H N 0.682 119.744 119.070 -0.014 0.000 2.546 40 H HA 0.575 5.131 4.556 -0.000 0.000 0.365 40 H C 0.354 175.669 175.328 -0.022 0.000 1.220 40 H CA -0.878 55.159 56.048 -0.018 0.000 1.386 40 H CB 0.935 30.684 29.762 -0.021 0.000 1.510 40 H HN 0.374 nan 8.280 nan 0.000 0.591 41 A N 1.743 124.606 122.820 0.071 0.000 2.366 41 A HA 0.155 4.475 4.320 -0.000 0.000 0.272 41 A C -0.242 177.347 177.584 0.009 0.000 1.135 41 A CA -0.460 51.587 52.037 0.017 0.000 0.804 41 A CB 0.070 19.056 19.000 -0.023 0.000 1.064 41 A HN 0.788 nan 8.150 nan 0.000 0.499 42 E N 2.195 122.401 120.200 0.009 0.000 2.489 42 E HA 0.394 4.744 4.350 -0.000 0.000 0.232 42 E C -1.268 175.336 176.600 0.006 0.000 0.990 42 E CA -0.355 56.048 56.400 0.005 0.000 0.768 42 E CB 1.465 31.173 29.700 0.013 0.000 1.270 42 E HN 0.389 nan 8.360 nan 0.000 0.423 43 V N 2.540 122.453 119.914 -0.001 0.000 2.435 43 V HA 0.284 4.404 4.120 -0.000 0.000 0.290 43 V C 0.353 176.465 176.094 0.030 0.000 1.030 43 V CA -0.986 61.323 62.300 0.016 0.000 0.881 43 V CB 1.450 33.281 31.823 0.014 0.000 0.983 43 V HN 0.550 nan 8.190 nan 0.000 0.445 44 N N 2.230 120.956 118.700 0.043 0.000 2.478 44 N HA 0.478 5.218 4.740 -0.000 0.000 0.275 44 N C 1.086 176.634 175.510 0.064 0.000 1.221 44 N CA -0.638 52.442 53.050 0.051 0.000 0.979 44 N CB 1.860 40.374 38.487 0.044 0.000 1.202 44 N HN 0.469 nan 8.380 nan 0.000 0.564 45 L N 0.483 121.745 121.223 0.064 0.000 2.017 45 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 45 L C 2.381 179.286 176.870 0.057 0.000 1.073 45 L CA 1.549 56.428 54.840 0.065 0.000 0.745 45 L CB -0.974 41.119 42.059 0.056 0.000 0.894 45 L HN 0.680 nan 8.230 nan 0.000 0.432 46 G N -0.187 108.641 108.800 0.047 0.000 2.507 46 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.221 46 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.221 46 G C 1.802 176.733 174.900 0.052 0.000 1.119 46 G CA 1.036 46.159 45.100 0.037 0.000 0.751 46 G HN 0.307 nan 8.290 nan 0.000 0.574 47 R N -0.208 120.343 120.500 0.085 0.000 2.119 47 R HA 0.176 4.516 4.340 -0.000 0.000 0.222 47 R C 2.522 178.932 176.300 0.184 0.000 1.088 47 R CA 0.534 56.725 56.100 0.151 0.000 0.984 47 R CB -0.188 30.200 30.300 0.145 0.000 0.884 47 R HN 0.440 nan 8.270 nan 0.000 0.447 48 I N 0.656 121.301 120.570 0.125 0.000 2.315 48 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 48 I C 2.224 178.396 176.117 0.093 0.000 1.117 48 I CA 1.095 62.468 61.300 0.122 0.000 1.404 48 I CB -0.257 37.804 38.000 0.101 0.000 1.071 48 I HN 0.190 nan 8.210 nan 0.000 0.419 49 E N 1.574 121.807 120.200 0.055 0.000 2.153 49 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 49 E C 2.227 178.807 176.600 -0.034 0.000 0.988 49 E CA 1.357 57.766 56.400 0.015 0.000 0.811 49 E CB -0.171 29.532 29.700 0.006 0.000 0.746 49 E HN 0.251 nan 8.360 nan 0.000 0.466 50 R N -1.527 118.929 120.500 -0.072 0.000 2.153 50 R HA -0.050 4.290 4.340 -0.000 0.000 0.218 50 R C 0.780 176.792 176.300 -0.480 0.000 1.072 50 R CA 1.149 57.062 56.100 -0.313 0.000 0.990 50 R CB 0.082 30.106 30.300 -0.459 0.000 0.889 50 R HN 0.307 nan 8.270 nan 0.000 0.452 51 Y N -1.659 118.649 120.300 0.015 0.000 2.563 51 Y HA 0.438 4.988 4.550 -0.000 0.000 0.250 51 Y C 0.232 176.141 175.900 0.016 0.000 1.126 51 Y CA -0.367 57.740 58.100 0.013 0.000 1.231 51 Y CB 0.834 39.301 38.460 0.011 0.000 1.288 51 Y HN -0.005 nan 8.280 nan 0.000 0.537 52 A N 1.525 124.428 122.820 0.139 0.000 2.302 52 A HA 0.647 4.967 4.320 -0.000 0.000 0.285 52 A C -0.177 177.446 177.584 0.064 0.000 1.105 52 A CA -0.392 51.705 52.037 0.099 0.000 0.816 52 A CB 0.452 19.504 19.000 0.086 0.000 1.067 52 A HN 0.379 nan 8.150 nan 0.000 0.489 53 Q N 1.148 120.983 119.800 0.058 0.000 2.372 53 Q HA 0.535 4.875 4.340 -0.000 0.000 0.273 53 Q C -1.013 175.009 176.000 0.038 0.000 1.078 53 Q CA -0.733 55.095 55.803 0.042 0.000 0.806 53 Q CB 1.440 30.204 28.738 0.042 0.000 1.332 53 Q HN 0.683 nan 8.270 nan 0.000 0.435 54 E N 1.673 121.888 120.200 0.026 0.000 2.467 54 E HA -0.092 4.258 4.350 -0.000 0.000 0.264 54 E C -0.648 175.960 176.600 0.014 0.000 1.020 54 E CA 0.691 57.102 56.400 0.018 0.000 0.945 54 E CB 0.246 29.951 29.700 0.009 0.000 0.942 54 E HN 0.631 nan 8.360 nan 0.000 0.449 55 D N 2.450 122.854 120.400 0.006 0.000 2.705 55 D HA -0.203 4.437 4.640 -0.000 0.000 0.240 55 D C -0.513 175.790 176.300 0.005 0.000 1.137 55 D CA 1.250 55.240 54.000 -0.016 0.000 0.677 55 D CB -0.815 39.959 40.800 -0.043 0.000 1.049 55 D HN 0.554 nan 8.370 nan 0.000 0.427 56 E N 0.152 120.375 120.200 0.038 0.000 2.642 56 E HA 0.064 4.414 4.350 -0.000 0.000 0.374 56 E C -1.029 175.612 176.600 0.070 0.000 0.961 56 E CA -0.296 56.148 56.400 0.074 0.000 0.748 56 E CB 0.592 30.339 29.700 0.078 0.000 1.516 56 E HN -0.072 nan 8.360 nan 0.000 0.388 57 T N 2.394 116.996 114.554 0.080 0.000 2.871 57 T HA 0.054 4.404 4.350 -0.000 0.000 0.296 57 T C 0.266 175.019 174.700 0.089 0.000 0.998 57 T CA 0.070 62.225 62.100 0.092 0.000 1.162 57 T CB 0.501 69.442 68.868 0.122 0.000 0.947 57 T HN 0.188 nan 8.240 nan 0.000 0.536 58 V N 5.328 125.300 119.914 0.096 0.000 2.408 58 V HA 0.197 4.317 4.120 -0.000 0.000 0.267 58 V C 0.367 176.525 176.094 0.105 0.000 1.047 58 V CA -0.512 61.843 62.300 0.090 0.000 0.937 58 V CB 1.110 32.991 31.823 0.097 0.000 0.999 58 V HN 0.636 nan 8.190 nan 0.000 0.472 59 V N 6.463 126.427 119.914 0.083 0.000 2.347 59 V HA 0.332 4.452 4.120 -0.000 0.000 0.280 59 V C -0.066 176.060 176.094 0.053 0.000 1.021 59 V CA -0.415 61.947 62.300 0.104 0.000 0.847 59 V CB 1.891 33.793 31.823 0.132 0.000 0.990 59 V HN 0.639 nan 8.190 nan 0.000 0.444 60 V N 8.467 128.399 119.914 0.030 0.000 2.333 60 V HA 0.319 4.439 4.120 -0.000 0.000 0.274 60 V C -1.713 174.350 176.094 -0.050 0.000 1.028 60 V CA -1.584 60.702 62.300 -0.023 0.000 0.851 60 V CB 1.725 33.510 31.823 -0.063 0.000 1.000 60 V HN 0.751 nan 8.190 nan 0.000 0.456 61 P HA 0.250 nan 4.420 nan 0.000 0.232 61 P C 0.458 177.666 177.300 -0.154 0.000 1.738 61 P CA 0.735 63.781 63.100 -0.089 0.000 0.948 61 P CB 0.477 32.135 31.700 -0.070 0.000 1.943 62 G N 0.231 108.943 108.800 -0.148 0.000 2.609 62 G HA2 0.139 4.099 3.960 -0.000 0.000 0.082 62 G HA3 0.139 4.099 3.960 -0.000 0.000 0.082 62 G C -1.620 173.189 174.900 -0.152 0.000 1.075 62 G CA -0.411 44.608 45.100 -0.135 0.000 1.172 62 G HN 0.275 nan 8.290 nan 0.000 0.532 63 K N -0.048 120.278 120.400 -0.124 0.000 2.375 63 K HA 0.691 5.010 4.320 -0.000 0.000 0.249 63 K C -1.318 175.185 176.600 -0.161 0.000 0.942 63 K CA -0.584 55.596 56.287 -0.179 0.000 0.806 63 K CB 2.523 34.968 32.500 -0.090 0.000 1.227 63 K HN 0.291 nan 8.250 nan 0.000 0.430 64 V N 5.210 124.983 119.914 -0.234 0.000 2.394 64 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 64 V C -0.158 175.955 176.094 0.032 0.000 1.031 64 V CA -0.796 61.457 62.300 -0.078 0.000 0.881 64 V CB 1.115 32.924 31.823 -0.023 0.000 0.982 64 V HN 0.637 nan 8.190 nan 0.000 0.451 65 L N 3.138 124.388 121.223 0.046 0.000 2.334 65 L HA 0.612 4.952 4.340 -0.000 0.000 0.270 65 L C 1.420 178.332 176.870 0.070 0.000 1.018 65 L CA -0.580 54.294 54.840 0.057 0.000 0.811 65 L CB 1.453 43.533 42.059 0.036 0.000 1.271 65 L HN 0.725 nan 8.230 nan 0.000 0.443 66 G N 0.109 108.948 108.800 0.064 0.000 3.210 66 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.220 66 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.220 66 G C 0.491 175.416 174.900 0.043 0.000 1.200 66 G CA -0.028 45.107 45.100 0.057 0.000 0.834 66 G HN 0.431 nan 8.290 nan 0.000 0.524 67 S N 0.143 115.867 115.700 0.039 0.000 2.548 67 S HA 0.570 5.040 4.470 -0.000 0.000 0.277 67 S C 0.778 175.398 174.600 0.033 0.000 1.315 67 S CA 0.725 58.944 58.200 0.032 0.000 1.050 67 S CB 0.615 63.832 63.200 0.029 0.000 0.918 67 S HN 1.331 nan 8.310 nan 0.000 0.497 68 G N 1.955 110.771 108.800 0.026 0.000 2.655 68 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.680 68 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.680 68 G C -1.145 173.768 174.900 0.023 0.000 1.302 68 G CA -0.542 44.572 45.100 0.024 0.000 0.872 68 G HN 0.946 nan 8.290 nan 0.000 0.540 69 V N -0.063 119.861 119.914 0.018 0.000 2.667 69 V HA 0.820 4.940 4.120 -0.000 0.000 0.308 69 V C 0.026 176.130 176.094 0.017 0.000 1.048 69 V CA -0.682 61.628 62.300 0.015 0.000 0.928 69 V CB 1.630 33.458 31.823 0.008 0.000 1.004 69 V HN 1.264 nan 8.190 nan 0.000 0.444 70 L N 2.874 124.108 121.223 0.017 0.000 2.409 70 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 70 L C 0.298 177.175 176.870 0.012 0.000 0.980 70 L CA 0.581 55.432 54.840 0.019 0.000 0.826 70 L CB 1.962 44.039 42.059 0.030 0.000 1.268 70 L HN 0.718 nan 8.230 nan 0.000 0.407 71 Q N 2.247 122.051 119.800 0.008 0.000 2.322 71 Q HA 0.252 4.592 4.340 -0.000 0.000 0.250 71 Q C -0.293 175.710 176.000 0.005 0.000 0.853 71 Q CA -0.060 55.745 55.803 0.004 0.000 0.951 71 Q CB 0.796 29.534 28.738 -0.001 0.000 1.114 71 Q HN 0.548 nan 8.270 nan 0.000 0.523 72 K N 1.941 122.345 120.400 0.008 0.000 2.401 72 K HA 0.002 4.322 4.320 -0.000 0.000 0.278 72 K C -0.495 176.113 176.600 0.013 0.000 1.018 72 K CA 0.046 56.339 56.287 0.010 0.000 0.981 72 K CB 0.499 33.008 32.500 0.015 0.000 0.933 72 K HN -0.062 nan 8.250 nan 0.000 0.477 73 D N 3.557 123.963 120.400 0.009 0.000 2.688 73 D HA 0.051 4.691 4.640 -0.000 0.000 0.228 73 D C -0.433 175.876 176.300 0.014 0.000 1.116 73 D CA -0.438 53.567 54.000 0.008 0.000 1.023 73 D CB -0.087 40.715 40.800 0.003 0.000 1.100 73 D HN 0.256 nan 8.370 nan 0.000 0.487 74 V N -0.432 119.496 119.914 0.023 0.000 2.834 74 V HA 0.634 4.754 4.120 -0.000 0.000 0.313 74 V C 0.473 176.590 176.094 0.039 0.000 1.060 74 V CA -0.790 61.531 62.300 0.035 0.000 0.989 74 V CB 1.772 33.624 31.823 0.048 0.000 1.041 74 V HN 0.121 nan 8.190 nan 0.000 0.459 75 T N 2.745 117.329 114.554 0.051 0.000 2.743 75 T HA 0.555 4.905 4.350 -0.000 0.000 0.292 75 T C -0.334 174.425 174.700 0.098 0.000 0.972 75 T CA -0.140 61.995 62.100 0.059 0.000 0.967 75 T CB 0.984 69.888 68.868 0.059 0.000 0.926 75 T HN 0.664 nan 8.240 nan 0.000 0.459 76 V N 3.428 123.417 119.914 0.125 0.000 2.370 76 V HA 0.710 4.829 4.120 -0.000 0.000 0.279 76 V C 0.224 176.506 176.094 0.314 0.000 1.029 76 V CA -0.930 61.497 62.300 0.211 0.000 0.870 76 V CB 1.174 33.162 31.823 0.275 0.000 0.984 76 V HN 1.000 nan 8.190 nan 0.000 0.451 77 A N 4.388 127.364 122.820 0.260 0.000 2.287 77 A HA 0.960 5.280 4.320 -0.000 0.000 0.317 77 A C -0.021 177.648 177.584 0.140 0.000 1.220 77 A CA -0.015 52.179 52.037 0.262 0.000 0.835 77 A CB 1.151 20.280 19.000 0.216 0.000 1.180 77 A HN 1.312 nan 8.150 nan 0.000 0.500 78 A N 1.587 124.420 122.820 0.020 0.000 2.564 78 A HA 0.660 4.980 4.320 -0.000 0.000 0.288 78 A C 0.540 177.979 177.584 -0.243 0.000 1.164 78 A CA -0.108 51.768 52.037 -0.269 0.000 0.712 78 A CB 0.208 18.788 19.000 -0.700 0.000 1.303 78 A HN 1.094 nan 8.150 nan 0.000 0.418 79 V N 0.151 119.922 119.914 -0.237 0.000 2.871 79 V HA 0.131 4.251 4.120 -0.000 0.000 0.256 79 V C 0.424 176.427 176.094 -0.152 0.000 1.082 79 V CA 2.161 64.372 62.300 -0.149 0.000 1.105 79 V CB -0.855 30.894 31.823 -0.124 0.000 0.713 79 V HN 0.862 nan 8.190 nan 0.000 0.473 80 D N -2.241 117.960 120.400 -0.331 0.000 2.783 80 D HA 0.343 4.983 4.640 -0.000 0.000 0.253 80 D C -1.861 174.153 176.300 -0.476 0.000 1.206 80 D CA -0.523 53.342 54.000 -0.226 0.000 0.740 80 D CB 1.274 42.039 40.800 -0.058 0.000 1.313 80 D HN -0.071 nan 8.370 nan 0.000 0.427 81 F N 0.717 120.675 119.950 0.013 0.000 2.565 81 F HA 0.452 4.978 4.527 -0.000 0.000 0.313 81 F C 0.777 176.585 175.800 0.014 0.000 1.091 81 F CA -0.929 57.080 58.000 0.015 0.000 0.915 81 F CB 1.988 40.996 39.000 0.014 0.000 1.208 81 F HN 0.162 nan 8.300 nan 0.000 0.453 82 S N 0.563 116.374 115.700 0.184 0.000 2.564 82 S HA 0.312 4.781 4.470 -0.000 0.000 0.278 82 S C 1.310 175.980 174.600 0.116 0.000 1.333 82 S CA -0.200 58.067 58.200 0.113 0.000 1.048 82 S CB 1.186 64.433 63.200 0.079 0.000 0.900 82 S HN 1.009 nan 8.310 nan 0.000 0.505 83 G N 2.540 111.387 108.800 0.078 0.000 2.606 83 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.221 83 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.221 83 G C 1.277 176.204 174.900 0.045 0.000 1.152 83 G CA 1.667 46.800 45.100 0.054 0.000 0.765 83 G HN 0.760 nan 8.290 nan 0.000 0.595 84 T N 1.419 116.002 114.554 0.047 0.000 2.643 84 T HA 0.043 4.393 4.350 -0.000 0.000 0.264 84 T C 2.827 177.556 174.700 0.049 0.000 1.045 84 T CA 1.922 64.045 62.100 0.039 0.000 1.155 84 T CB -0.612 68.279 68.868 0.038 0.000 0.863 84 T HN 0.472 nan 8.240 nan 0.000 0.420 85 A N 1.534 124.403 122.820 0.082 0.000 1.852 85 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 85 A C 2.143 179.772 177.584 0.076 0.000 1.215 85 A CA 2.510 54.616 52.037 0.114 0.000 0.641 85 A CB -1.129 17.991 19.000 0.201 0.000 0.838 85 A HN 0.653 nan 8.150 nan 0.000 0.450 86 E N -1.433 118.804 120.200 0.062 0.000 2.187 86 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 86 E C 1.947 178.491 176.600 -0.093 0.000 1.004 86 E CA 1.819 58.145 56.400 -0.122 0.000 0.813 86 E CB -0.209 29.407 29.700 -0.141 0.000 0.736 86 E HN 0.618 nan 8.360 nan 0.000 0.468 87 T N 0.210 114.744 114.554 -0.032 0.000 2.732 87 T HA -0.058 4.292 4.350 -0.000 0.000 0.261 87 T C 1.565 176.252 174.700 -0.022 0.000 1.040 87 T CA 1.234 63.317 62.100 -0.028 0.000 1.145 87 T CB -0.050 68.812 68.868 -0.009 0.000 0.866 87 T HN 0.163 nan 8.240 nan 0.000 0.427 88 K N 0.554 120.952 120.400 -0.003 0.000 2.211 88 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 88 K C 2.060 178.657 176.600 -0.004 0.000 1.047 88 K CA 0.948 57.237 56.287 0.003 0.000 0.935 88 K CB -0.234 32.278 32.500 0.019 0.000 0.728 88 K HN 0.365 nan 8.250 nan 0.000 0.452 89 I N 1.258 121.818 120.570 -0.016 0.000 2.188 89 I HA -0.221 3.949 4.170 -0.000 0.000 0.237 89 I C 1.435 177.525 176.117 -0.045 0.000 1.073 89 I CA 1.059 62.343 61.300 -0.026 0.000 1.359 89 I CB -0.206 37.763 38.000 -0.051 0.000 1.083 89 I HN 0.046 nan 8.210 nan 0.000 0.412 90 D N 0.738 121.093 120.400 -0.075 0.000 2.362 90 D HA -0.218 4.422 4.640 -0.000 0.000 0.215 90 D C 2.070 178.346 176.300 -0.039 0.000 0.978 90 D CA 1.010 54.970 54.000 -0.067 0.000 0.921 90 D CB -0.191 40.561 40.800 -0.080 0.000 0.895 90 D HN 0.496 nan 8.370 nan 0.000 0.494 91 Q N -0.474 119.309 119.800 -0.029 0.000 2.096 91 Q HA -0.046 4.294 4.340 -0.000 0.000 0.197 91 Q C 2.091 178.083 176.000 -0.013 0.000 0.964 91 Q CA 1.150 56.943 55.803 -0.018 0.000 0.838 91 Q CB 0.377 29.108 28.738 -0.012 0.000 0.906 91 Q HN 0.362 nan 8.270 nan 0.000 0.444 92 V N -4.900 115.007 119.914 -0.011 0.000 3.528 92 V HA 0.525 4.645 4.120 -0.000 0.000 0.294 92 V C 0.527 176.618 176.094 -0.005 0.000 1.404 92 V CA 0.436 62.733 62.300 -0.006 0.000 1.065 92 V CB 0.604 32.427 31.823 -0.000 0.000 0.904 92 V HN 0.268 nan 8.190 nan 0.000 0.435 93 G N -0.252 108.541 108.800 -0.012 0.000 2.696 93 G HA2 0.524 4.484 3.960 -0.000 0.000 0.151 93 G HA3 0.524 4.484 3.960 -0.000 0.000 0.151 93 G C -1.580 173.304 174.900 -0.026 0.000 1.197 93 G CA -0.145 44.949 45.100 -0.010 0.000 1.053 93 G HN 0.220 nan 8.290 nan 0.000 0.546 94 E N -0.512 119.672 120.200 -0.028 0.000 2.290 94 E HA 0.577 4.927 4.350 -0.000 0.000 0.274 94 E C -1.107 175.440 176.600 -0.088 0.000 0.889 94 E CA -0.867 55.500 56.400 -0.055 0.000 0.760 94 E CB 2.245 31.927 29.700 -0.029 0.000 1.206 94 E HN 0.725 nan 8.360 nan 0.000 0.419 95 A N 3.378 126.073 122.820 -0.210 0.000 2.258 95 A HA 0.602 4.922 4.320 -0.000 0.000 0.316 95 A C -0.802 176.584 177.584 -0.330 0.000 1.279 95 A CA -0.438 51.324 52.037 -0.458 0.000 0.876 95 A CB 0.745 19.179 19.000 -0.943 0.000 1.170 95 A HN 0.297 nan 8.150 nan 0.000 0.520 96 V N 1.956 121.839 119.914 -0.051 0.000 2.960 96 V HA 0.618 4.738 4.120 -0.000 0.000 0.315 96 V C 0.687 176.931 176.094 0.251 0.000 1.087 96 V CA -0.381 61.961 62.300 0.069 0.000 0.982 96 V CB 2.231 34.101 31.823 0.078 0.000 1.039 96 V HN 1.056 nan 8.190 nan 0.000 0.437 97 S N 2.454 118.248 115.700 0.157 0.000 2.565 97 S HA 0.295 4.765 4.470 -0.000 0.000 0.274 97 S C 0.740 175.373 174.600 0.056 0.000 1.309 97 S CA -0.374 57.914 58.200 0.148 0.000 1.043 97 S CB 1.004 64.250 63.200 0.077 0.000 0.939 97 S HN 0.502 nan 8.310 nan 0.000 0.504 98 L N 2.791 124.021 121.223 0.012 0.000 2.187 98 L HA 0.006 4.346 4.340 -0.000 0.000 0.213 98 L C 2.346 179.099 176.870 -0.194 0.000 1.100 98 L CA 1.772 56.557 54.840 -0.091 0.000 0.765 98 L CB -1.074 40.925 42.059 -0.100 0.000 0.904 98 L HN 0.831 nan 8.230 nan 0.000 0.437 99 E N -1.408 118.718 120.200 -0.123 0.000 2.150 99 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 99 E C 2.199 178.723 176.600 -0.126 0.000 0.985 99 E CA 0.864 57.181 56.400 -0.138 0.000 0.814 99 E CB -0.057 29.596 29.700 -0.079 0.000 0.752 99 E HN 0.536 nan 8.360 nan 0.000 0.466 100 Q N 0.044 119.800 119.800 -0.072 0.000 1.994 100 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 100 Q C 2.286 178.253 176.000 -0.054 0.000 0.976 100 Q CA 1.257 57.034 55.803 -0.044 0.000 0.828 100 Q CB -0.239 28.496 28.738 -0.004 0.000 0.894 100 Q HN 0.297 nan 8.270 nan 0.000 0.432 101 A N 1.362 124.153 122.820 -0.047 0.000 1.881 101 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 101 A C 2.059 179.581 177.584 -0.102 0.000 1.215 101 A CA 1.852 53.889 52.037 -0.000 0.000 0.648 101 A CB -1.169 17.870 19.000 0.065 0.000 0.832 101 A HN 0.411 nan 8.150 nan 0.000 0.455 102 I N -0.719 119.580 120.570 -0.451 0.000 2.229 102 I HA -0.346 3.824 4.170 -0.000 0.000 0.250 102 I C 2.630 178.632 176.117 -0.191 0.000 1.096 102 I CA 2.200 63.147 61.300 -0.589 0.000 1.358 102 I CB -0.364 37.242 38.000 -0.656 0.000 1.047 102 I HN 0.613 nan 8.210 nan 0.000 0.422 103 E N 0.664 120.794 120.200 -0.117 0.000 2.170 103 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 103 E C 1.715 178.322 176.600 0.012 0.000 0.981 103 E CA 0.677 57.052 56.400 -0.042 0.000 0.830 103 E CB 0.157 29.832 29.700 -0.041 0.000 0.775 103 E HN 0.463 nan 8.360 nan 0.000 0.470 104 N N 0.952 119.670 118.700 0.030 0.000 2.409 104 N HA -0.088 4.652 4.740 -0.000 0.000 0.179 104 N C 0.303 175.878 175.510 0.108 0.000 1.032 104 N CA 0.680 53.767 53.050 0.061 0.000 0.898 104 N CB 0.155 38.679 38.487 0.061 0.000 0.971 104 N HN 0.060 nan 8.380 nan 0.000 0.441 105 N N -0.114 118.690 118.700 0.174 0.000 2.673 105 N HA 0.150 4.890 4.740 -0.000 0.000 0.265 105 N C -2.237 173.514 175.510 0.402 0.000 1.709 105 N CA -1.396 51.805 53.050 0.252 0.000 0.792 105 N CB 0.865 39.522 38.487 0.284 0.000 1.286 105 N HN -0.116 nan 8.380 nan 0.000 0.506 106 P HA -0.126 nan 4.420 nan 0.000 0.218 106 P C 0.433 177.953 177.300 0.365 0.000 1.148 106 P CA 1.203 64.502 63.100 0.333 0.000 0.822 106 P CB 0.554 32.344 31.700 0.150 0.000 0.784 107 E N -0.351 119.973 120.200 0.207 0.000 2.478 107 E HA 0.154 4.504 4.350 -0.000 0.000 0.198 107 E C 1.257 177.854 176.600 -0.005 0.000 1.046 107 E CA 0.589 57.046 56.400 0.094 0.000 0.870 107 E CB -1.311 28.424 29.700 0.058 0.000 0.818 107 E HN 0.277 nan 8.360 nan 0.000 0.527 108 G N 1.566 110.384 108.800 0.030 0.000 2.369 108 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.286 108 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.286 108 G C -0.025 174.694 174.900 -0.302 0.000 0.938 108 G CA 0.604 45.451 45.100 -0.421 0.000 1.271 108 G HN 0.311 nan 8.290 nan 0.000 0.488 109 S N 0.357 115.994 115.700 -0.104 0.000 2.568 109 S HA 0.711 5.181 4.470 -0.000 0.000 0.302 109 S C 0.275 174.888 174.600 0.022 0.000 1.082 109 S CA -0.450 57.698 58.200 -0.086 0.000 1.009 109 S CB 1.617 64.810 63.200 -0.012 0.000 1.069 109 S HN 0.930 nan 8.310 nan 0.000 0.500 110 H N -1.414 117.616 119.070 -0.066 0.000 2.748 110 H HA -0.115 4.441 4.556 -0.000 0.000 0.322 110 H C -0.730 174.574 175.328 -0.041 0.000 1.208 110 H CA 0.829 56.853 56.048 -0.040 0.000 1.151 110 H CB -1.552 28.202 29.762 -0.014 0.000 1.505 110 H HN 0.680 nan 8.280 nan 0.000 0.429 111 V N 0.955 120.859 119.914 -0.017 0.000 2.789 111 V HA 0.623 4.743 4.120 -0.000 0.000 0.311 111 V C -0.389 175.678 176.094 -0.045 0.000 1.073 111 V CA -0.974 61.308 62.300 -0.030 0.000 0.921 111 V CB 2.546 34.300 31.823 -0.114 0.000 1.009 111 V HN 0.378 nan 8.190 nan 0.000 0.426 112 R N 4.636 125.132 120.500 -0.007 0.000 2.295 112 R HA 0.654 4.994 4.340 -0.000 0.000 0.324 112 R C -1.492 174.801 176.300 -0.012 0.000 0.968 112 R CA -0.316 55.779 56.100 -0.009 0.000 0.837 112 R CB 1.578 31.893 30.300 0.024 0.000 1.133 112 R HN 0.603 nan 8.270 nan 0.000 0.450 113 V N 6.709 126.601 119.914 -0.037 0.000 2.455 113 V HA 0.289 4.409 4.120 -0.000 0.000 0.273 113 V C 0.088 176.159 176.094 -0.039 0.000 1.045 113 V CA -0.210 62.069 62.300 -0.034 0.000 0.976 113 V CB 0.819 32.612 31.823 -0.050 0.000 0.993 113 V HN 0.607 nan 8.190 nan 0.000 0.475 114 I N 6.605 127.161 120.570 -0.022 0.000 2.465 114 I HA 0.666 4.836 4.170 -0.000 0.000 0.291 114 I C 0.089 176.187 176.117 -0.032 0.000 1.014 114 I CA -0.447 60.833 61.300 -0.033 0.000 1.093 114 I CB 1.928 39.935 38.000 0.012 0.000 1.267 114 I HN 0.794 nan 8.210 nan 0.000 0.431 115 R N 0.000 120.470 120.500 -0.051 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 115 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535