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 3ccm_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 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 K N 1.404 121.810 120.400 0.010 0.000 2.469 2 K HA 0.290 4.610 4.320 -0.000 0.000 0.274 2 K C 0.853 177.457 176.600 0.006 0.000 0.983 2 K CA 0.024 56.317 56.287 0.011 0.000 0.974 2 K CB 0.630 33.144 32.500 0.024 0.000 0.913 2 K HN 0.806 nan 8.250 nan 0.000 0.493 3 T N 0.316 114.872 114.554 0.003 0.000 2.978 3 T HA -0.034 4.316 4.350 -0.000 0.000 0.248 3 T C 0.326 175.028 174.700 0.004 0.000 1.018 3 T CA -0.006 62.095 62.100 0.002 0.000 1.026 3 T CB 0.066 68.933 68.868 -0.002 0.000 1.032 3 T HN 0.467 nan 8.240 nan 0.000 0.485 4 N N 2.486 121.190 118.700 0.007 0.000 2.405 4 N HA 0.149 4.888 4.740 -0.000 0.000 0.260 4 N C -2.071 173.445 175.510 0.009 0.000 1.152 4 N CA -1.783 51.272 53.050 0.009 0.000 0.948 4 N CB 1.641 40.135 38.487 0.013 0.000 1.111 4 N HN 0.059 nan 8.380 nan 0.000 0.485 5 P HA -0.104 nan 4.420 nan 0.000 0.218 5 P C 0.852 178.154 177.300 0.004 0.000 1.148 5 P CA 1.347 64.450 63.100 0.004 0.000 0.822 5 P CB 0.315 32.017 31.700 0.003 0.000 0.784 6 R N -1.218 119.285 120.500 0.005 0.000 2.119 6 R HA 0.011 4.351 4.340 -0.000 0.000 0.222 6 R C 2.152 178.454 176.300 0.003 0.000 1.088 6 R CA 0.695 56.797 56.100 0.003 0.000 0.984 6 R CB -1.154 29.149 30.300 0.005 0.000 0.884 6 R HN 0.192 nan 8.270 nan 0.000 0.447 7 L N 0.883 122.112 121.223 0.011 0.000 2.093 7 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 7 L C 2.001 178.879 176.870 0.013 0.000 1.085 7 L CA 1.693 56.544 54.840 0.018 0.000 0.755 7 L CB -0.280 41.801 42.059 0.036 0.000 0.904 7 L HN -0.040 nan 8.230 nan 0.000 0.435 8 S N -1.048 114.659 115.700 0.011 0.000 2.368 8 S HA -0.149 4.321 4.470 -0.000 0.000 0.225 8 S C 2.029 176.629 174.600 -0.001 0.000 1.030 8 S CA 1.390 59.595 58.200 0.008 0.000 0.999 8 S CB -0.245 62.960 63.200 0.008 0.000 0.844 8 S HN 0.548 nan 8.310 nan 0.000 0.459 9 S N 1.495 117.192 115.700 -0.005 0.000 2.368 9 S HA -0.030 4.440 4.470 -0.000 0.000 0.224 9 S C 1.811 176.397 174.600 -0.025 0.000 1.029 9 S CA 0.872 59.064 58.200 -0.014 0.000 0.988 9 S CB -0.457 62.734 63.200 -0.015 0.000 0.838 9 S HN 0.372 nan 8.310 nan 0.000 0.462 10 L N 2.240 123.448 121.223 -0.026 0.000 2.013 10 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 10 L C 1.872 178.717 176.870 -0.042 0.000 1.073 10 L CA 1.719 56.533 54.840 -0.043 0.000 0.753 10 L CB -0.732 41.306 42.059 -0.035 0.000 0.890 10 L HN 0.315 nan 8.230 nan 0.000 0.432 11 I N -0.457 120.101 120.570 -0.020 0.000 2.226 11 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 11 I C 2.560 178.673 176.117 -0.008 0.000 1.100 11 I CA 1.142 62.437 61.300 -0.009 0.000 1.374 11 I CB -0.675 37.329 38.000 0.006 0.000 1.057 11 I HN 0.385 nan 8.210 nan 0.000 0.413 12 A N 0.443 123.256 122.820 -0.011 0.000 1.930 12 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 12 A C 1.930 179.502 177.584 -0.020 0.000 1.175 12 A CA 1.826 53.858 52.037 -0.009 0.000 0.627 12 A CB -0.450 18.545 19.000 -0.009 0.000 0.815 12 A HN 0.344 nan 8.150 nan 0.000 0.443 13 D N 0.013 120.388 120.400 -0.041 0.000 2.149 13 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 13 D C 1.950 178.197 176.300 -0.089 0.000 0.972 13 D CA 0.771 54.729 54.000 -0.069 0.000 0.835 13 D CB -0.301 40.443 40.800 -0.093 0.000 0.966 13 D HN 0.428 nan 8.370 nan 0.000 0.476 14 L N 0.671 121.845 121.223 -0.083 0.000 2.083 14 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 14 L C 2.388 179.289 176.870 0.051 0.000 1.083 14 L CA 1.201 56.011 54.840 -0.050 0.000 0.752 14 L CB -0.155 41.908 42.059 0.006 0.000 0.899 14 L HN -0.034 nan 8.230 nan 0.000 0.433 15 K N -0.914 119.506 120.400 0.034 0.000 2.025 15 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 15 K C 2.387 179.014 176.600 0.046 0.000 1.049 15 K CA 1.474 57.790 56.287 0.048 0.000 0.933 15 K CB -0.245 32.272 32.500 0.029 0.000 0.714 15 K HN 0.067 nan 8.250 nan 0.000 0.438 16 S N 0.531 116.244 115.700 0.021 0.000 2.383 16 S HA -0.180 4.290 4.470 -0.000 0.000 0.229 16 S C 1.994 176.616 174.600 0.037 0.000 1.030 16 S CA 1.355 59.566 58.200 0.018 0.000 1.002 16 S CB -0.189 63.010 63.200 -0.002 0.000 0.829 16 S HN 0.399 nan 8.310 nan 0.000 0.467 17 A N 1.086 123.931 122.820 0.041 0.000 1.898 17 A HA 0.251 4.571 4.320 -0.000 0.000 0.216 17 A C 2.426 180.129 177.584 0.199 0.000 1.181 17 A CA 1.701 53.797 52.037 0.097 0.000 0.620 17 A CB -1.291 17.717 19.000 0.014 0.000 0.819 17 A HN 0.692 nan 8.150 nan 0.000 0.442 18 A N -0.225 122.726 122.820 0.218 0.000 1.972 18 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 18 A C 2.255 179.895 177.584 0.094 0.000 1.169 18 A CA 1.591 53.733 52.037 0.176 0.000 0.635 18 A CB -0.371 18.721 19.000 0.154 0.000 0.810 18 A HN 0.570 nan 8.150 nan 0.000 0.446 19 R N -0.680 119.864 120.500 0.074 0.000 2.066 19 R HA 0.022 4.362 4.340 -0.000 0.000 0.224 19 R C 2.503 178.829 176.300 0.043 0.000 1.122 19 R CA 1.448 57.576 56.100 0.047 0.000 0.974 19 R CB -0.289 30.032 30.300 0.036 0.000 0.871 19 R HN 0.478 nan 8.270 nan 0.000 0.435 20 S N 0.378 116.106 115.700 0.048 0.000 2.336 20 S HA 0.029 4.499 4.470 -0.000 0.000 0.216 20 S C 1.069 175.698 174.600 0.048 0.000 1.032 20 S CA 0.580 58.804 58.200 0.041 0.000 0.973 20 S CB 0.095 63.316 63.200 0.035 0.000 0.888 20 S HN 0.135 nan 8.310 nan 0.000 0.455 21 S N 0.331 116.074 115.700 0.072 0.000 2.686 21 S HA 0.462 4.932 4.470 -0.000 0.000 0.270 21 S C 1.353 175.993 174.600 0.066 0.000 1.194 21 S CA -0.281 57.966 58.200 0.078 0.000 0.990 21 S CB 0.655 63.927 63.200 0.119 0.000 1.029 21 S HN 0.467 nan 8.310 nan 0.000 0.560 22 G N 0.035 108.864 108.800 0.048 0.000 3.155 22 G HA2 0.319 4.278 3.960 -0.000 0.000 0.213 22 G HA3 0.319 4.278 3.960 -0.000 0.000 0.213 22 G C 0.571 175.462 174.900 -0.015 0.000 1.196 22 G CA -0.077 45.031 45.100 0.013 0.000 0.846 22 G HN 0.742 nan 8.290 nan 0.000 0.516 23 G N -1.534 107.277 108.800 0.018 0.000 2.544 23 G HA2 0.471 4.431 3.960 -0.000 0.000 0.242 23 G HA3 0.471 4.431 3.960 -0.000 0.000 0.242 23 G C 0.655 175.506 174.900 -0.083 0.000 1.247 23 G CA 0.372 45.425 45.100 -0.078 0.000 0.840 23 G HN 0.532 nan 8.290 nan 0.000 0.578 24 A N 0.482 123.190 122.820 -0.186 0.000 2.150 24 A HA 0.274 4.594 4.320 -0.000 0.000 0.191 24 A C 2.104 179.597 177.584 -0.150 0.000 1.591 24 A CA 1.107 53.072 52.037 -0.120 0.000 1.142 24 A CB -0.151 18.781 19.000 -0.112 0.000 1.326 24 A HN 1.184 nan 8.150 nan 0.000 0.470 25 V N -2.925 116.799 119.914 -0.317 0.000 2.358 25 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 25 V C 2.176 178.202 176.094 -0.113 0.000 1.047 25 V CA 1.635 63.742 62.300 -0.323 0.000 1.035 25 V CB -1.761 29.694 31.823 -0.614 0.000 0.658 25 V HN 0.670 nan 8.190 nan 0.000 0.452 26 W N 1.609 122.899 121.300 -0.017 0.000 2.338 26 W HA 0.024 4.684 4.660 -0.000 0.000 0.304 26 W C 2.707 179.214 176.519 -0.020 0.000 1.212 26 W CA 0.607 57.942 57.345 -0.017 0.000 1.264 26 W CB -0.803 28.651 29.460 -0.010 0.000 1.142 26 W HN 0.353 nan 8.180 nan 0.000 0.512 27 G N -0.261 108.658 108.800 0.198 0.000 2.443 27 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 27 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 27 G C 0.860 175.795 174.900 0.060 0.000 1.131 27 G CA 1.460 46.622 45.100 0.104 0.000 0.775 27 G HN 0.248 nan 8.290 nan 0.000 0.547 28 D N -0.379 120.043 120.400 0.037 0.000 2.103 28 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 28 D C 2.631 178.943 176.300 0.020 0.000 0.978 28 D CA 0.686 54.690 54.000 0.007 0.000 0.829 28 D CB 0.047 40.830 40.800 -0.028 0.000 0.981 28 D HN 0.091 nan 8.370 nan 0.000 0.464 29 V N 0.670 120.618 119.914 0.057 0.000 2.407 29 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 29 V C 2.416 178.522 176.094 0.020 0.000 1.055 29 V CA 1.700 64.031 62.300 0.052 0.000 1.049 29 V CB -0.740 31.172 31.823 0.149 0.000 0.662 29 V HN 0.312 nan 8.190 nan 0.000 0.455 30 A N -0.341 122.510 122.820 0.051 0.000 1.877 30 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 30 A C 2.177 179.767 177.584 0.010 0.000 1.186 30 A CA 1.859 53.913 52.037 0.027 0.000 0.620 30 A CB -0.481 18.547 19.000 0.047 0.000 0.822 30 A HN 0.604 nan 8.150 nan 0.000 0.443 31 E N -1.008 119.201 120.200 0.015 0.000 2.110 31 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 31 E C 2.284 178.886 176.600 0.004 0.000 0.988 31 E CA 1.293 57.700 56.400 0.012 0.000 0.804 31 E CB -0.116 29.590 29.700 0.010 0.000 0.745 31 E HN 0.453 nan 8.360 nan 0.000 0.458 32 R N 1.334 121.822 120.500 -0.021 0.000 2.090 32 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 32 R C 1.954 178.185 176.300 -0.115 0.000 1.110 32 R CA 1.144 57.215 56.100 -0.048 0.000 0.973 32 R CB -0.570 29.688 30.300 -0.070 0.000 0.869 32 R HN 0.174 nan 8.270 nan 0.000 0.440 33 L N 0.299 121.422 121.223 -0.166 0.000 2.291 33 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 33 L C 1.905 178.826 176.870 0.085 0.000 1.120 33 L CA 1.223 55.916 54.840 -0.244 0.000 0.799 33 L CB -0.361 41.605 42.059 -0.157 0.000 0.925 33 L HN 0.314 nan 8.230 nan 0.000 0.446 34 E N 0.041 120.281 120.200 0.067 0.000 2.274 34 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 34 E C 0.578 177.248 176.600 0.117 0.000 0.996 34 E CA 0.303 56.754 56.400 0.085 0.000 0.840 34 E CB 0.277 30.004 29.700 0.045 0.000 0.772 34 E HN 0.413 nan 8.360 nan 0.000 0.491 35 K N 1.309 121.799 120.400 0.149 0.000 2.187 35 K HA 0.114 4.434 4.320 -0.000 0.000 0.247 35 K C -2.462 174.229 176.600 0.151 0.000 1.019 35 K CA -1.603 54.766 56.287 0.137 0.000 0.893 35 K CB -0.053 32.524 32.500 0.128 0.000 1.025 35 K HN -0.176 nan 8.250 nan 0.000 0.500 36 P HA 0.014 nan 4.420 nan 0.000 0.267 36 P C 0.081 177.226 177.300 -0.258 0.000 1.200 36 P CA 0.206 63.263 63.100 -0.072 0.000 0.772 36 P CB 0.502 32.178 31.700 -0.041 0.000 0.855 37 R N 2.401 122.645 120.500 -0.425 0.000 2.133 37 R HA -0.243 4.097 4.340 -0.000 0.000 0.247 37 R C 2.239 178.343 176.300 -0.326 0.000 1.151 37 R CA 1.938 57.653 56.100 -0.642 0.000 0.971 37 R CB -0.360 29.735 30.300 -0.342 0.000 0.866 37 R HN 0.563 nan 8.270 nan 0.000 0.447 38 R N 0.265 120.672 120.500 -0.155 0.000 2.193 38 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 38 R C 1.828 178.121 176.300 -0.011 0.000 1.110 38 R CA 1.837 57.899 56.100 -0.063 0.000 0.988 38 R CB -0.628 29.648 30.300 -0.040 0.000 0.871 38 R HN 0.200 nan 8.270 nan 0.000 0.458 39 T N -2.401 112.162 114.554 0.014 0.000 3.067 39 T HA -0.000 4.350 4.350 -0.000 0.000 0.261 39 T C 0.588 175.391 174.700 0.171 0.000 1.110 39 T CA -0.069 62.082 62.100 0.085 0.000 1.113 39 T CB -0.492 68.434 68.868 0.096 0.000 0.917 39 T HN 0.376 nan 8.240 nan 0.000 0.499 40 H N 1.504 120.570 119.070 -0.007 0.000 2.871 40 H HA 0.438 4.994 4.556 -0.000 0.000 0.355 40 H C 0.697 176.018 175.328 -0.013 0.000 1.092 40 H CA -0.479 55.563 56.048 -0.010 0.000 1.420 40 H CB 0.520 30.274 29.762 -0.013 0.000 1.400 40 H HN 0.452 nan 8.280 nan 0.000 0.604 41 A N 2.916 125.784 122.820 0.079 0.000 2.477 41 A HA 0.092 4.412 4.320 -0.000 0.000 0.246 41 A C 0.010 177.609 177.584 0.025 0.000 1.078 41 A CA -0.205 51.851 52.037 0.032 0.000 0.770 41 A CB 0.105 19.103 19.000 -0.004 0.000 1.011 41 A HN 0.821 nan 8.150 nan 0.000 0.494 42 E N 1.605 121.816 120.200 0.020 0.000 2.518 42 E HA 0.419 4.769 4.350 -0.000 0.000 0.240 42 E C -1.382 175.225 176.600 0.012 0.000 0.996 42 E CA -0.379 56.028 56.400 0.011 0.000 0.768 42 E CB 1.632 31.343 29.700 0.017 0.000 1.329 42 E HN 0.426 nan 8.360 nan 0.000 0.408 43 V N 2.112 122.028 119.914 0.003 0.000 2.459 43 V HA 0.355 4.475 4.120 -0.000 0.000 0.295 43 V C 0.272 176.379 176.094 0.022 0.000 1.029 43 V CA -1.147 61.163 62.300 0.017 0.000 0.874 43 V CB 1.433 33.267 31.823 0.020 0.000 0.985 43 V HN 0.533 nan 8.190 nan 0.000 0.438 44 N N 2.450 121.168 118.700 0.029 0.000 2.463 44 N HA 0.428 5.168 4.740 -0.000 0.000 0.270 44 N C 1.115 176.646 175.510 0.035 0.000 1.205 44 N CA -0.573 52.496 53.050 0.031 0.000 0.974 44 N CB 2.125 40.627 38.487 0.025 0.000 1.197 44 N HN 0.558 nan 8.380 nan 0.000 0.504 45 L N 0.639 121.885 121.223 0.038 0.000 2.187 45 L HA -0.114 4.226 4.340 -0.000 0.000 0.213 45 L C 2.313 179.192 176.870 0.014 0.000 1.100 45 L CA 1.151 56.012 54.840 0.036 0.000 0.765 45 L CB -0.708 41.373 42.059 0.037 0.000 0.904 45 L HN 0.688 nan 8.230 nan 0.000 0.437 46 G N -0.189 108.613 108.800 0.003 0.000 2.442 46 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 46 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 46 G C 1.802 176.672 174.900 -0.050 0.000 1.141 46 G CA 0.535 45.621 45.100 -0.023 0.000 0.763 46 G HN 0.275 nan 8.290 nan 0.000 0.554 47 R N -0.264 120.227 120.500 -0.015 0.000 2.148 47 R HA 0.152 4.492 4.340 -0.000 0.000 0.223 47 R C 2.481 178.789 176.300 0.013 0.000 1.088 47 R CA 0.518 56.617 56.100 -0.001 0.000 0.985 47 R CB -0.190 30.165 30.300 0.093 0.000 0.880 47 R HN 0.434 nan 8.270 nan 0.000 0.451 48 I N 0.249 120.835 120.570 0.028 0.000 2.233 48 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 48 I C 2.274 178.396 176.117 0.008 0.000 1.093 48 I CA 1.053 62.382 61.300 0.048 0.000 1.380 48 I CB -0.242 37.794 38.000 0.060 0.000 1.067 48 I HN 0.142 nan 8.210 nan 0.000 0.413 49 E N 1.549 121.734 120.200 -0.025 0.000 2.160 49 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 49 E C 2.224 178.763 176.600 -0.103 0.000 0.991 49 E CA 1.478 57.851 56.400 -0.045 0.000 0.810 49 E CB -0.175 29.499 29.700 -0.044 0.000 0.742 49 E HN 0.244 nan 8.360 nan 0.000 0.466 50 R N -1.470 118.900 120.500 -0.218 0.000 2.093 50 R HA -0.053 4.287 4.340 -0.000 0.000 0.224 50 R C 1.190 177.221 176.300 -0.448 0.000 1.101 50 R CA 1.345 57.186 56.100 -0.430 0.000 0.979 50 R CB -0.058 29.790 30.300 -0.752 0.000 0.877 50 R HN 0.344 nan 8.270 nan 0.000 0.441 51 Y N -0.982 119.325 120.300 0.013 0.000 2.481 51 Y HA 0.430 4.980 4.550 -0.000 0.000 0.247 51 Y C 0.518 176.427 175.900 0.014 0.000 1.151 51 Y CA -0.621 57.486 58.100 0.011 0.000 1.238 51 Y CB 0.893 39.358 38.460 0.008 0.000 1.179 51 Y HN 0.064 nan 8.280 nan 0.000 0.524 52 A N 1.391 124.283 122.820 0.120 0.000 2.264 52 A HA 0.649 4.969 4.320 -0.000 0.000 0.304 52 A C -0.263 177.360 177.584 0.064 0.000 1.100 52 A CA -0.382 51.708 52.037 0.089 0.000 0.839 52 A CB 0.652 19.695 19.000 0.071 0.000 1.121 52 A HN 0.380 nan 8.150 nan 0.000 0.496 53 Q N 0.159 119.993 119.800 0.057 0.000 2.418 53 Q HA 0.508 4.848 4.340 -0.000 0.000 0.282 53 Q C -1.279 174.743 176.000 0.038 0.000 1.044 53 Q CA -0.787 55.042 55.803 0.043 0.000 0.813 53 Q CB 1.216 29.981 28.738 0.045 0.000 1.428 53 Q HN 0.682 nan 8.270 nan 0.000 0.402 54 E N 1.358 121.574 120.200 0.027 0.000 2.418 54 E HA -0.028 4.322 4.350 -0.000 0.000 0.261 54 E C -0.595 176.014 176.600 0.015 0.000 1.070 54 E CA 0.334 56.746 56.400 0.020 0.000 0.931 54 E CB 0.248 29.954 29.700 0.011 0.000 0.954 54 E HN 0.683 nan 8.360 nan 0.000 0.439 55 D N 1.502 121.908 120.400 0.011 0.000 2.837 55 D HA -0.205 4.435 4.640 -0.000 0.000 0.230 55 D C -0.380 175.926 176.300 0.010 0.000 1.152 55 D CA 1.195 55.191 54.000 -0.006 0.000 0.736 55 D CB -0.748 40.029 40.800 -0.038 0.000 1.084 55 D HN 0.550 nan 8.370 nan 0.000 0.429 56 E N 0.482 120.708 120.200 0.044 0.000 2.361 56 E HA 0.188 4.537 4.350 -0.000 0.000 0.270 56 E C -0.917 175.727 176.600 0.074 0.000 0.911 56 E CA -0.362 56.083 56.400 0.075 0.000 0.818 56 E CB 0.941 30.685 29.700 0.073 0.000 1.332 56 E HN -0.142 nan 8.360 nan 0.000 0.402 57 T N 2.556 117.162 114.554 0.087 0.000 2.867 57 T HA 0.065 4.415 4.350 -0.000 0.000 0.297 57 T C 0.251 175.006 174.700 0.093 0.000 0.989 57 T CA -0.147 62.012 62.100 0.098 0.000 1.159 57 T CB 0.686 69.632 68.868 0.131 0.000 0.928 57 T HN 0.198 nan 8.240 nan 0.000 0.538 58 V N 4.971 124.944 119.914 0.099 0.000 2.488 58 V HA 0.202 4.322 4.120 -0.000 0.000 0.277 58 V C 0.302 176.459 176.094 0.105 0.000 1.046 58 V CA -0.384 61.971 62.300 0.091 0.000 0.986 58 V CB 1.229 33.109 31.823 0.096 0.000 0.989 58 V HN 0.653 nan 8.190 nan 0.000 0.475 59 V N 6.256 126.220 119.914 0.083 0.000 2.378 59 V HA 0.372 4.492 4.120 -0.000 0.000 0.288 59 V C -0.190 175.935 176.094 0.051 0.000 1.016 59 V CA -0.484 61.875 62.300 0.099 0.000 0.840 59 V CB 1.928 33.824 31.823 0.121 0.000 0.994 59 V HN 0.601 nan 8.190 nan 0.000 0.431 60 V N 8.246 128.174 119.914 0.023 0.000 2.328 60 V HA 0.342 4.462 4.120 -0.000 0.000 0.278 60 V C -1.740 174.326 176.094 -0.046 0.000 1.021 60 V CA -1.492 60.793 62.300 -0.026 0.000 0.838 60 V CB 1.992 33.770 31.823 -0.075 0.000 0.999 60 V HN 0.758 nan 8.190 nan 0.000 0.447 61 P HA 0.256 nan 4.420 nan 0.000 0.228 61 P C 0.422 177.644 177.300 -0.131 0.000 1.748 61 P CA 0.625 63.677 63.100 -0.081 0.000 0.909 61 P CB 0.527 32.183 31.700 -0.073 0.000 1.882 62 G N -0.017 108.719 108.800 -0.107 0.000 2.725 62 G HA2 0.217 4.177 3.960 -0.000 0.000 0.098 62 G HA3 0.217 4.177 3.960 -0.000 0.000 0.098 62 G C -1.627 173.209 174.900 -0.106 0.000 1.188 62 G CA -0.414 44.642 45.100 -0.073 0.000 1.237 62 G HN 0.229 nan 8.290 nan 0.000 0.596 63 K N 0.013 120.358 120.400 -0.091 0.000 2.371 63 K HA 0.681 5.001 4.320 -0.000 0.000 0.251 63 K C -1.286 175.228 176.600 -0.143 0.000 0.934 63 K CA -0.574 55.625 56.287 -0.147 0.000 0.798 63 K CB 2.494 34.954 32.500 -0.066 0.000 1.204 63 K HN 0.285 nan 8.250 nan 0.000 0.427 64 V N 5.271 125.050 119.914 -0.224 0.000 2.439 64 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 64 V C -0.044 176.058 176.094 0.014 0.000 1.039 64 V CA -0.753 61.489 62.300 -0.097 0.000 0.913 64 V CB 1.096 32.866 31.823 -0.089 0.000 0.983 64 V HN 0.667 nan 8.190 nan 0.000 0.460 65 L N 2.882 124.125 121.223 0.033 0.000 2.313 65 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 65 L C 1.515 178.420 176.870 0.058 0.000 1.010 65 L CA -0.532 54.336 54.840 0.047 0.000 0.814 65 L CB 1.465 43.541 42.059 0.029 0.000 1.304 65 L HN 0.733 nan 8.230 nan 0.000 0.441 66 G N 0.014 108.846 108.800 0.053 0.000 3.026 66 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.208 66 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.208 66 G C 0.495 175.414 174.900 0.032 0.000 1.169 66 G CA -0.051 45.077 45.100 0.046 0.000 0.788 66 G HN 0.447 nan 8.290 nan 0.000 0.533 67 S N 0.050 115.766 115.700 0.028 0.000 2.565 67 S HA 0.569 5.039 4.470 -0.000 0.000 0.276 67 S C 0.846 175.456 174.600 0.017 0.000 1.326 67 S CA 0.547 58.758 58.200 0.019 0.000 1.045 67 S CB 0.942 64.152 63.200 0.017 0.000 0.918 67 S HN 1.247 nan 8.310 nan 0.000 0.505 68 G N 1.129 109.935 108.800 0.010 0.000 2.660 68 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.247 68 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.247 68 G C -1.224 173.679 174.900 0.005 0.000 1.328 68 G CA -0.552 44.550 45.100 0.005 0.000 0.884 68 G HN 0.928 nan 8.290 nan 0.000 0.531 69 V N 0.283 120.197 119.914 -0.001 0.000 2.531 69 V HA 0.669 4.789 4.120 -0.000 0.000 0.301 69 V C -0.230 175.863 176.094 -0.001 0.000 1.034 69 V CA -0.564 61.736 62.300 -0.000 0.000 0.865 69 V CB 1.513 33.334 31.823 -0.004 0.000 0.995 69 V HN 1.119 nan 8.190 nan 0.000 0.424 70 L N 4.521 125.747 121.223 0.005 0.000 2.305 70 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 70 L C 0.596 177.468 176.870 0.004 0.000 1.013 70 L CA 0.757 55.601 54.840 0.007 0.000 0.819 70 L CB 1.604 43.675 42.059 0.020 0.000 1.227 70 L HN 0.728 nan 8.230 nan 0.000 0.417 71 Q N 2.442 122.241 119.800 -0.000 0.000 2.423 71 Q HA 0.212 4.552 4.340 -0.000 0.000 0.231 71 Q C -0.101 175.900 176.000 0.002 0.000 0.894 71 Q CA 0.045 55.847 55.803 -0.001 0.000 0.938 71 Q CB 0.581 29.317 28.738 -0.005 0.000 1.079 71 Q HN 0.567 nan 8.270 nan 0.000 0.552 72 K N 1.978 122.380 120.400 0.004 0.000 2.414 72 K HA -0.036 4.284 4.320 -0.000 0.000 0.272 72 K C -0.330 176.277 176.600 0.012 0.000 0.993 72 K CA 0.101 56.393 56.287 0.008 0.000 0.964 72 K CB 0.332 32.839 32.500 0.011 0.000 0.925 72 K HN -0.092 nan 8.250 nan 0.000 0.487 73 D N 3.250 123.656 120.400 0.011 0.000 2.558 73 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 73 D C -0.912 175.398 176.300 0.018 0.000 1.143 73 D CA -0.442 53.564 54.000 0.011 0.000 1.010 73 D CB -0.188 40.615 40.800 0.006 0.000 1.068 73 D HN 0.260 nan 8.370 nan 0.000 0.511 74 V N -0.058 119.872 119.914 0.026 0.000 2.815 74 V HA 0.658 4.778 4.120 -0.000 0.000 0.314 74 V C 0.383 176.505 176.094 0.046 0.000 1.064 74 V CA -0.837 61.486 62.300 0.038 0.000 0.952 74 V CB 1.737 33.590 31.823 0.049 0.000 1.020 74 V HN 0.137 nan 8.190 nan 0.000 0.439 75 T N 3.237 117.825 114.554 0.056 0.000 2.728 75 T HA 0.542 4.892 4.350 -0.000 0.000 0.296 75 T C -0.187 174.577 174.700 0.107 0.000 0.940 75 T CA -0.113 62.028 62.100 0.067 0.000 1.013 75 T CB 0.940 69.848 68.868 0.066 0.000 0.912 75 T HN 0.659 nan 8.240 nan 0.000 0.484 76 V N 3.205 123.204 119.914 0.141 0.000 2.398 76 V HA 0.728 4.848 4.120 -0.000 0.000 0.286 76 V C 0.214 176.508 176.094 0.333 0.000 1.026 76 V CA -0.912 61.522 62.300 0.223 0.000 0.868 76 V CB 1.277 33.272 31.823 0.287 0.000 0.982 76 V HN 1.016 nan 8.190 nan 0.000 0.443 77 A N 4.187 127.164 122.820 0.263 0.000 2.318 77 A HA 0.990 5.310 4.320 -0.000 0.000 0.317 77 A C -0.137 177.512 177.584 0.108 0.000 1.159 77 A CA -0.042 52.152 52.037 0.261 0.000 0.799 77 A CB 1.413 20.535 19.000 0.204 0.000 1.194 77 A HN 1.415 nan 8.150 nan 0.000 0.479 78 A N 1.506 124.319 122.820 -0.012 0.000 2.588 78 A HA 0.643 4.963 4.320 -0.000 0.000 0.290 78 A C 0.561 178.030 177.584 -0.192 0.000 1.136 78 A CA -0.030 51.838 52.037 -0.282 0.000 0.681 78 A CB 0.077 18.612 19.000 -0.775 0.000 1.282 78 A HN 1.128 nan 8.150 nan 0.000 0.421 79 V N 0.039 119.847 119.914 -0.177 0.000 2.358 79 V HA 0.048 4.168 4.120 -0.000 0.000 0.246 79 V C 0.644 176.693 176.094 -0.075 0.000 1.047 79 V CA 2.555 64.802 62.300 -0.088 0.000 1.035 79 V CB -0.593 31.192 31.823 -0.063 0.000 0.658 79 V HN 0.887 nan 8.190 nan 0.000 0.452 80 D N -2.717 117.571 120.400 -0.187 0.000 2.654 80 D HA 0.443 5.083 4.640 -0.000 0.000 0.231 80 D C -1.676 174.453 176.300 -0.285 0.000 1.239 80 D CA -0.551 53.395 54.000 -0.090 0.000 0.790 80 D CB 1.648 42.446 40.800 -0.003 0.000 1.480 80 D HN -0.055 nan 8.370 nan 0.000 0.442 81 F N 0.651 120.612 119.950 0.018 0.000 2.546 81 F HA 0.476 5.003 4.527 -0.000 0.000 0.320 81 F C 0.949 176.758 175.800 0.015 0.000 1.076 81 F CA -0.792 57.219 58.000 0.018 0.000 0.928 81 F CB 1.946 40.955 39.000 0.015 0.000 1.189 81 F HN 0.204 nan 8.300 nan 0.000 0.465 82 S N 0.323 116.137 115.700 0.191 0.000 2.614 82 S HA 0.377 4.847 4.470 -0.000 0.000 0.265 82 S C 1.247 175.918 174.600 0.120 0.000 1.303 82 S CA -0.210 58.060 58.200 0.116 0.000 1.000 82 S CB 1.163 64.411 63.200 0.079 0.000 0.935 82 S HN 0.919 nan 8.310 nan 0.000 0.551 83 G N 0.661 109.506 108.800 0.074 0.000 2.440 83 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 83 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 83 G C 1.246 176.171 174.900 0.042 0.000 1.154 83 G CA 1.314 46.444 45.100 0.051 0.000 0.767 83 G HN 0.737 nan 8.290 nan 0.000 0.552 84 T N 1.425 116.006 114.554 0.045 0.000 2.777 84 T HA 0.085 4.435 4.350 -0.000 0.000 0.266 84 T C 2.839 177.568 174.700 0.048 0.000 1.040 84 T CA 1.431 63.554 62.100 0.037 0.000 1.141 84 T CB -0.373 68.516 68.868 0.034 0.000 0.868 84 T HN 0.381 nan 8.240 nan 0.000 0.444 85 A N 1.481 124.351 122.820 0.083 0.000 1.865 85 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 85 A C 2.180 179.819 177.584 0.091 0.000 1.191 85 A CA 2.122 54.231 52.037 0.120 0.000 0.623 85 A CB -0.773 18.349 19.000 0.204 0.000 0.826 85 A HN 0.603 nan 8.150 nan 0.000 0.444 86 E N -1.135 119.099 120.200 0.057 0.000 2.118 86 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 86 E C 1.999 178.545 176.600 -0.090 0.000 0.992 86 E CA 1.653 57.979 56.400 -0.124 0.000 0.804 86 E CB -0.128 29.477 29.700 -0.157 0.000 0.741 86 E HN 0.598 nan 8.360 nan 0.000 0.458 87 T N 0.561 115.095 114.554 -0.033 0.000 2.701 87 T HA -0.106 4.244 4.350 -0.000 0.000 0.263 87 T C 1.704 176.392 174.700 -0.019 0.000 1.040 87 T CA 1.286 63.370 62.100 -0.027 0.000 1.147 87 T CB -0.076 68.786 68.868 -0.010 0.000 0.865 87 T HN 0.140 nan 8.240 nan 0.000 0.426 88 K N 0.513 120.912 120.400 -0.001 0.000 2.057 88 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 88 K C 2.246 178.847 176.600 0.001 0.000 1.049 88 K CA 1.126 57.416 56.287 0.005 0.000 0.931 88 K CB -0.330 32.181 32.500 0.019 0.000 0.714 88 K HN 0.342 nan 8.250 nan 0.000 0.440 89 I N 1.445 122.014 120.570 -0.001 0.000 2.179 89 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 89 I C 1.626 177.724 176.117 -0.032 0.000 1.088 89 I CA 1.225 62.522 61.300 -0.006 0.000 1.357 89 I CB -0.310 37.689 38.000 -0.002 0.000 1.051 89 I HN 0.113 nan 8.210 nan 0.000 0.409 90 D N 0.529 120.893 120.400 -0.061 0.000 2.265 90 D HA -0.179 4.461 4.640 -0.000 0.000 0.208 90 D C 2.211 178.491 176.300 -0.034 0.000 0.977 90 D CA 0.960 54.925 54.000 -0.059 0.000 0.871 90 D CB -0.147 40.608 40.800 -0.075 0.000 0.925 90 D HN 0.471 nan 8.370 nan 0.000 0.485 91 Q N -0.131 119.655 119.800 -0.024 0.000 1.990 91 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 91 Q C 2.363 178.357 176.000 -0.011 0.000 0.980 91 Q CA 1.643 57.437 55.803 -0.016 0.000 0.832 91 Q CB 0.048 28.780 28.738 -0.010 0.000 0.897 91 Q HN 0.357 nan 8.270 nan 0.000 0.427 92 V N -4.074 115.835 119.914 -0.007 0.000 3.354 92 V HA 0.337 4.457 4.120 -0.000 0.000 0.258 92 V C 0.844 176.937 176.094 -0.002 0.000 1.159 92 V CA 0.982 63.280 62.300 -0.003 0.000 1.125 92 V CB 0.323 32.147 31.823 0.001 0.000 0.774 92 V HN 0.321 nan 8.190 nan 0.000 0.464 93 G N -0.371 108.426 108.800 -0.005 0.000 3.321 93 G HA2 0.560 4.520 3.960 -0.000 0.000 0.169 93 G HA3 0.560 4.520 3.960 -0.000 0.000 0.169 93 G C -1.192 173.699 174.900 -0.015 0.000 1.153 93 G CA 0.124 45.223 45.100 -0.002 0.000 1.007 93 G HN 0.320 nan 8.290 nan 0.000 0.668 94 E N -0.525 119.666 120.200 -0.014 0.000 2.343 94 E HA 0.535 4.885 4.350 -0.000 0.000 0.286 94 E C -1.260 175.302 176.600 -0.063 0.000 0.915 94 E CA -0.789 55.587 56.400 -0.041 0.000 0.784 94 E CB 1.985 31.671 29.700 -0.024 0.000 1.251 94 E HN 0.693 nan 8.360 nan 0.000 0.407 95 A N 3.350 126.063 122.820 -0.179 0.000 2.274 95 A HA 0.655 4.975 4.320 -0.000 0.000 0.309 95 A C -0.823 176.574 177.584 -0.313 0.000 1.226 95 A CA -0.394 51.406 52.037 -0.395 0.000 0.853 95 A CB 0.996 19.459 19.000 -0.895 0.000 1.146 95 A HN 0.293 nan 8.150 nan 0.000 0.518 96 V N 1.968 121.838 119.914 -0.074 0.000 2.962 96 V HA 0.562 4.682 4.120 -0.000 0.000 0.313 96 V C 0.502 176.743 176.094 0.245 0.000 1.099 96 V CA -0.320 62.007 62.300 0.046 0.000 0.971 96 V CB 2.416 34.279 31.823 0.066 0.000 1.028 96 V HN 1.138 nan 8.190 nan 0.000 0.430 97 S N 2.896 118.696 115.700 0.167 0.000 2.601 97 S HA 0.317 4.787 4.470 -0.000 0.000 0.271 97 S C 0.770 175.417 174.600 0.079 0.000 1.305 97 S CA -0.354 57.954 58.200 0.180 0.000 1.022 97 S CB 1.050 64.310 63.200 0.100 0.000 0.940 97 S HN 0.527 nan 8.310 nan 0.000 0.525 98 L N 1.695 122.940 121.223 0.036 0.000 2.261 98 L HA -0.008 4.332 4.340 -0.000 0.000 0.216 98 L C 2.228 179.000 176.870 -0.162 0.000 1.114 98 L CA 1.749 56.553 54.840 -0.060 0.000 0.777 98 L CB -1.145 40.876 42.059 -0.064 0.000 0.910 98 L HN 0.823 nan 8.230 nan 0.000 0.440 99 E N -1.335 118.805 120.200 -0.101 0.000 2.107 99 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 99 E C 2.183 178.710 176.600 -0.121 0.000 0.982 99 E CA 0.849 57.174 56.400 -0.125 0.000 0.809 99 E CB -0.113 29.544 29.700 -0.070 0.000 0.756 99 E HN 0.552 nan 8.360 nan 0.000 0.459 100 Q N 0.057 119.816 119.800 -0.068 0.000 2.083 100 Q HA -0.001 4.339 4.340 -0.000 0.000 0.198 100 Q C 2.247 178.213 176.000 -0.057 0.000 0.969 100 Q CA 1.198 56.974 55.803 -0.045 0.000 0.838 100 Q CB -0.159 28.574 28.738 -0.009 0.000 0.900 100 Q HN 0.290 nan 8.270 nan 0.000 0.436 101 A N 1.063 123.843 122.820 -0.066 0.000 1.940 101 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 101 A C 2.029 179.509 177.584 -0.175 0.000 1.176 101 A CA 1.200 53.215 52.037 -0.036 0.000 0.631 101 A CB -0.662 18.358 19.000 0.033 0.000 0.814 101 A HN 0.323 nan 8.150 nan 0.000 0.446 102 I N -0.849 119.448 120.570 -0.455 0.000 2.493 102 I HA -0.217 3.953 4.170 -0.000 0.000 0.254 102 I C 2.509 178.495 176.117 -0.219 0.000 1.160 102 I CA 1.644 62.585 61.300 -0.597 0.000 1.445 102 I CB -0.190 37.431 38.000 -0.632 0.000 1.086 102 I HN 0.537 nan 8.210 nan 0.000 0.433 103 E N 0.954 121.075 120.200 -0.132 0.000 2.122 103 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 103 E C 1.655 178.254 176.600 -0.002 0.000 0.977 103 E CA 0.797 57.163 56.400 -0.056 0.000 0.820 103 E CB 0.212 29.883 29.700 -0.048 0.000 0.770 103 E HN 0.433 nan 8.360 nan 0.000 0.462 104 N N 0.722 119.432 118.700 0.017 0.000 2.416 104 N HA -0.071 4.669 4.740 -0.000 0.000 0.177 104 N C 0.245 175.814 175.510 0.099 0.000 1.036 104 N CA 0.582 53.664 53.050 0.052 0.000 0.901 104 N CB 0.234 38.753 38.487 0.054 0.000 0.976 104 N HN 0.042 nan 8.380 nan 0.000 0.444 105 N N 0.059 118.851 118.700 0.154 0.000 2.673 105 N HA 0.165 4.905 4.740 -0.000 0.000 0.265 105 N C -2.267 173.485 175.510 0.404 0.000 1.709 105 N CA -1.413 51.788 53.050 0.252 0.000 0.792 105 N CB 0.860 39.530 38.487 0.305 0.000 1.286 105 N HN -0.117 nan 8.380 nan 0.000 0.506 106 P HA -0.096 nan 4.420 nan 0.000 0.221 106 P C 0.379 177.941 177.300 0.435 0.000 1.145 106 P CA 1.104 64.400 63.100 0.325 0.000 0.795 106 P CB 0.600 32.382 31.700 0.136 0.000 0.775 107 E N -0.501 119.856 120.200 0.263 0.000 2.427 107 E HA 0.175 4.525 4.350 -0.000 0.000 0.196 107 E C 1.387 177.985 176.600 -0.003 0.000 1.028 107 E CA 0.669 57.142 56.400 0.122 0.000 0.864 107 E CB -1.012 28.730 29.700 0.069 0.000 0.813 107 E HN 0.233 nan 8.360 nan 0.000 0.514 108 G N 1.511 110.332 108.800 0.035 0.000 2.338 108 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.296 108 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.296 108 G C 0.122 174.847 174.900 -0.291 0.000 1.040 108 G CA 0.485 45.332 45.100 -0.422 0.000 1.004 108 G HN 0.348 nan 8.290 nan 0.000 0.509 109 S N -0.171 115.473 115.700 -0.094 0.000 2.616 109 S HA 0.621 5.091 4.470 -0.000 0.000 0.277 109 S C 0.494 175.087 174.600 -0.012 0.000 1.234 109 S CA -0.199 57.936 58.200 -0.108 0.000 1.028 109 S CB 1.031 64.208 63.200 -0.038 0.000 0.988 109 S HN 0.911 nan 8.310 nan 0.000 0.522 110 H N -1.318 117.720 119.070 -0.054 0.000 2.631 110 H HA -0.106 4.450 4.556 0.000 0.000 0.322 110 H C -0.882 174.427 175.328 -0.031 0.000 1.035 110 H CA 0.695 56.724 56.048 -0.032 0.000 1.070 110 H CB -1.582 28.175 29.762 -0.008 0.000 1.622 110 H HN 0.553 nan 8.280 nan 0.000 0.373 111 V N 1.802 121.712 119.914 -0.006 0.000 3.048 111 V HA 0.502 4.622 4.120 -0.000 0.000 0.303 111 V C -0.523 175.547 176.094 -0.041 0.000 1.214 111 V CA -0.858 61.431 62.300 -0.018 0.000 0.984 111 V CB 2.948 34.716 31.823 -0.090 0.000 1.054 111 V HN 0.534 nan 8.190 nan 0.000 0.430 112 R N 3.768 124.265 120.500 -0.006 0.000 2.476 112 R HA 0.713 5.053 4.340 -0.000 0.000 0.305 112 R C -1.561 174.737 176.300 -0.003 0.000 0.965 112 R CA -0.452 55.642 56.100 -0.010 0.000 0.867 112 R CB 1.996 32.306 30.300 0.017 0.000 1.176 112 R HN 0.555 nan 8.270 nan 0.000 0.447 113 V N 6.282 126.180 119.914 -0.026 0.000 2.508 113 V HA 0.231 4.351 4.120 -0.000 0.000 0.281 113 V C 0.293 176.382 176.094 -0.008 0.000 1.041 113 V CA 0.015 62.305 62.300 -0.018 0.000 1.016 113 V CB 1.043 32.844 31.823 -0.037 0.000 0.984 113 V HN 0.579 nan 8.190 nan 0.000 0.478 114 I N 6.173 126.750 120.570 0.011 0.000 2.498 114 I HA 0.652 4.822 4.170 -0.000 0.000 0.290 114 I C -0.015 176.113 176.117 0.018 0.000 1.032 114 I CA -0.467 60.849 61.300 0.026 0.000 1.073 114 I CB 2.025 40.065 38.000 0.067 0.000 1.251 114 I HN 0.824 nan 8.210 nan 0.000 0.426 115 R N 0.000 120.511 120.500 0.018 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.109 56.100 0.016 0.000 0.921 115 R CB 0.000 30.300 30.300 0.001 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535