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 1k8a_1_P DATA FIRST_RESID 1 DATA SEQUENCE SKTNPRLSSL IADLKSAARS SGGAVWGDVA ERLEKPRRTH AEVNLGRIER DATA SEQUENCE YAQEDETVVV PGKVLGSGVL QKDVTVAAVD FSGTAETKID QVGEAVSLEQ DATA SEQUENCE AIENNPEGSH VRVIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 K N 0.932 121.337 120.400 0.008 0.000 2.168 2 K HA 0.518 4.838 4.320 -0.000 0.000 0.258 2 K C 0.750 177.354 176.600 0.006 0.000 1.010 2 K CA -0.190 56.103 56.287 0.010 0.000 0.929 2 K CB 1.005 33.518 32.500 0.022 0.000 0.998 2 K HN 0.227 nan 8.250 nan 0.000 0.479 3 T N 0.029 114.586 114.554 0.004 0.000 3.038 3 T HA -0.022 4.328 4.350 -0.000 0.000 0.244 3 T C 0.493 175.196 174.700 0.005 0.000 1.016 3 T CA 0.044 62.145 62.100 0.003 0.000 1.098 3 T CB 0.037 68.904 68.868 -0.001 0.000 0.954 3 T HN 0.416 nan 8.240 nan 0.000 0.469 4 N N 2.571 121.276 118.700 0.008 0.000 2.438 4 N HA 0.072 4.812 4.740 -0.000 0.000 0.267 4 N C -2.152 173.362 175.510 0.008 0.000 1.222 4 N CA -1.473 51.582 53.050 0.008 0.000 0.930 4 N CB 1.626 40.121 38.487 0.013 0.000 1.083 4 N HN 0.059 nan 8.380 nan 0.000 0.476 5 P HA -0.008 nan 4.420 nan 0.000 0.221 5 P C 1.080 178.381 177.300 0.001 0.000 1.150 5 P CA 0.954 64.055 63.100 0.003 0.000 0.800 5 P CB 0.423 32.124 31.700 0.001 0.000 0.787 6 R N -0.632 119.869 120.500 0.002 0.000 2.061 6 R HA -0.062 4.278 4.340 -0.000 0.000 0.230 6 R C 2.197 178.495 176.300 -0.002 0.000 1.140 6 R CA 1.088 57.188 56.100 -0.001 0.000 0.940 6 R CB -1.649 28.652 30.300 0.002 0.000 0.839 6 R HN 0.171 nan 8.270 nan 0.000 0.429 7 L N 1.196 122.421 121.223 0.005 0.000 2.081 7 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 7 L C 2.445 179.318 176.870 0.006 0.000 1.080 7 L CA 1.897 56.742 54.840 0.009 0.000 0.754 7 L CB -0.680 41.396 42.059 0.028 0.000 0.893 7 L HN 0.084 nan 8.230 nan 0.000 0.433 8 S N -1.376 114.328 115.700 0.007 0.000 2.359 8 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 8 S C 2.080 176.679 174.600 -0.003 0.000 1.035 8 S CA 1.734 59.937 58.200 0.006 0.000 1.018 8 S CB -0.423 62.780 63.200 0.005 0.000 0.876 8 S HN 0.688 nan 8.310 nan 0.000 0.448 9 S N 1.525 117.221 115.700 -0.007 0.000 2.368 9 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 9 S C 1.732 176.316 174.600 -0.025 0.000 1.029 9 S CA 1.163 59.355 58.200 -0.015 0.000 0.988 9 S CB -0.609 62.582 63.200 -0.015 0.000 0.838 9 S HN 0.493 nan 8.310 nan 0.000 0.462 10 L N 2.159 123.365 121.223 -0.029 0.000 2.042 10 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 10 L C 1.883 178.725 176.870 -0.047 0.000 1.076 10 L CA 1.645 56.456 54.840 -0.048 0.000 0.749 10 L CB -0.661 41.371 42.059 -0.046 0.000 0.893 10 L HN 0.284 nan 8.230 nan 0.000 0.432 11 I N -0.482 120.073 120.570 -0.026 0.000 2.226 11 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 11 I C 2.576 178.686 176.117 -0.010 0.000 1.100 11 I CA 1.175 62.466 61.300 -0.014 0.000 1.374 11 I CB -0.589 37.411 38.000 0.000 0.000 1.057 11 I HN 0.397 nan 8.210 nan 0.000 0.413 12 A N 0.540 123.353 122.820 -0.012 0.000 1.877 12 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 12 A C 1.956 179.530 177.584 -0.017 0.000 1.186 12 A CA 2.015 54.047 52.037 -0.008 0.000 0.620 12 A CB -0.588 18.407 19.000 -0.008 0.000 0.822 12 A HN 0.343 nan 8.150 nan 0.000 0.443 13 D N 0.221 120.600 120.400 -0.036 0.000 2.104 13 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 13 D C 1.884 178.141 176.300 -0.072 0.000 0.994 13 D CA 1.120 55.085 54.000 -0.058 0.000 0.830 13 D CB -0.497 40.254 40.800 -0.083 0.000 0.959 13 D HN 0.436 nan 8.370 nan 0.000 0.452 14 L N 0.407 121.584 121.223 -0.076 0.000 2.187 14 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 14 L C 2.337 179.239 176.870 0.054 0.000 1.100 14 L CA 1.182 55.993 54.840 -0.049 0.000 0.765 14 L CB -0.151 41.906 42.059 -0.004 0.000 0.904 14 L HN 0.008 nan 8.230 nan 0.000 0.437 15 K N -1.078 119.343 120.400 0.035 0.000 2.021 15 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 15 K C 2.368 178.998 176.600 0.051 0.000 1.047 15 K CA 1.255 57.573 56.287 0.052 0.000 0.943 15 K CB -0.252 32.267 32.500 0.031 0.000 0.725 15 K HN 0.013 nan 8.250 nan 0.000 0.439 16 S N 0.589 116.304 115.700 0.025 0.000 2.392 16 S HA -0.222 4.248 4.470 -0.000 0.000 0.232 16 S C 1.924 176.550 174.600 0.042 0.000 1.041 16 S CA 1.487 59.701 58.200 0.023 0.000 1.026 16 S CB -0.205 62.997 63.200 0.003 0.000 0.845 16 S HN 0.410 nan 8.310 nan 0.000 0.465 17 A N 0.692 123.544 122.820 0.053 0.000 1.898 17 A HA 0.367 4.686 4.320 -0.000 0.000 0.214 17 A C 2.382 180.088 177.584 0.204 0.000 1.183 17 A CA 1.461 53.566 52.037 0.112 0.000 0.622 17 A CB -1.126 17.908 19.000 0.057 0.000 0.824 17 A HN 0.667 nan 8.150 nan 0.000 0.444 18 A N -0.142 122.809 122.820 0.218 0.000 1.969 18 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 18 A C 2.237 179.876 177.584 0.091 0.000 1.169 18 A CA 1.465 53.607 52.037 0.176 0.000 0.635 18 A CB -0.326 18.770 19.000 0.160 0.000 0.810 18 A HN 0.558 nan 8.150 nan 0.000 0.445 19 R N -0.601 119.943 120.500 0.075 0.000 2.052 19 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 19 R C 2.577 178.904 176.300 0.044 0.000 1.145 19 R CA 1.382 57.510 56.100 0.047 0.000 0.952 19 R CB -0.500 29.822 30.300 0.037 0.000 0.847 19 R HN 0.445 nan 8.270 nan 0.000 0.431 20 S N 0.885 116.613 115.700 0.048 0.000 2.380 20 S HA -0.075 4.395 4.470 -0.000 0.000 0.217 20 S C 1.060 175.689 174.600 0.048 0.000 1.036 20 S CA 1.012 59.237 58.200 0.042 0.000 1.050 20 S CB -0.213 63.011 63.200 0.040 0.000 1.016 20 S HN 0.221 nan 8.310 nan 0.000 0.419 21 S N 0.550 116.292 115.700 0.070 0.000 2.596 21 S HA 0.330 4.800 4.470 -0.000 0.000 0.260 21 S C 1.451 176.086 174.600 0.058 0.000 1.336 21 S CA -0.017 58.227 58.200 0.074 0.000 0.993 21 S CB 0.447 63.718 63.200 0.118 0.000 0.923 21 S HN 0.577 nan 8.310 nan 0.000 0.567 22 G N 0.106 108.927 108.800 0.036 0.000 2.956 22 G HA2 0.300 4.260 3.960 -0.000 0.000 0.207 22 G HA3 0.300 4.260 3.960 -0.000 0.000 0.207 22 G C 0.659 175.546 174.900 -0.022 0.000 1.162 22 G CA -0.014 45.089 45.100 0.005 0.000 0.796 22 G HN 0.847 nan 8.290 nan 0.000 0.527 23 G N -0.888 107.908 108.800 -0.006 0.000 2.474 23 G HA2 0.400 4.360 3.960 -0.000 0.000 0.233 23 G HA3 0.400 4.360 3.960 -0.000 0.000 0.233 23 G C 0.812 175.644 174.900 -0.113 0.000 1.278 23 G CA 0.369 45.401 45.100 -0.112 0.000 0.861 23 G HN 0.540 nan 8.290 nan 0.000 0.567 24 A N 1.040 123.733 122.820 -0.212 0.000 2.140 24 A HA 0.295 4.615 4.320 -0.000 0.000 0.199 24 A C 2.227 179.702 177.584 -0.181 0.000 1.416 24 A CA 1.129 53.080 52.037 -0.143 0.000 1.018 24 A CB -0.070 18.855 19.000 -0.125 0.000 1.117 24 A HN 1.253 nan 8.150 nan 0.000 0.480 25 V N -3.118 116.576 119.914 -0.367 0.000 2.358 25 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 25 V C 2.165 178.162 176.094 -0.162 0.000 1.047 25 V CA 1.596 63.667 62.300 -0.382 0.000 1.035 25 V CB -1.735 29.655 31.823 -0.720 0.000 0.658 25 V HN 0.675 nan 8.190 nan 0.000 0.452 26 W N 1.566 122.856 121.300 -0.016 0.000 2.338 26 W HA 0.015 4.675 4.660 -0.000 0.000 0.304 26 W C 2.693 179.199 176.519 -0.020 0.000 1.212 26 W CA 0.587 57.922 57.345 -0.017 0.000 1.264 26 W CB -0.736 28.718 29.460 -0.010 0.000 1.142 26 W HN 0.368 nan 8.180 nan 0.000 0.512 27 G N -0.298 108.611 108.800 0.181 0.000 2.421 27 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 27 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 27 G C 0.868 175.803 174.900 0.058 0.000 1.143 27 G CA 1.407 46.566 45.100 0.097 0.000 0.784 27 G HN 0.183 nan 8.290 nan 0.000 0.541 28 D N -0.195 120.225 120.400 0.033 0.000 2.097 28 D HA -0.078 4.562 4.640 -0.000 0.000 0.197 28 D C 2.679 178.993 176.300 0.022 0.000 0.984 28 D CA 0.682 54.686 54.000 0.007 0.000 0.826 28 D CB 0.018 40.800 40.800 -0.030 0.000 0.973 28 D HN 0.116 nan 8.370 nan 0.000 0.460 29 V N 0.634 120.587 119.914 0.065 0.000 2.427 29 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 29 V C 2.435 178.544 176.094 0.025 0.000 1.051 29 V CA 1.614 63.950 62.300 0.060 0.000 1.048 29 V CB -0.776 31.146 31.823 0.166 0.000 0.666 29 V HN 0.269 nan 8.190 nan 0.000 0.456 30 A N -0.180 122.674 122.820 0.057 0.000 1.908 30 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 30 A C 2.182 179.772 177.584 0.011 0.000 1.181 30 A CA 2.000 54.055 52.037 0.030 0.000 0.627 30 A CB -0.453 18.577 19.000 0.050 0.000 0.818 30 A HN 0.622 nan 8.150 nan 0.000 0.445 31 E N -1.163 119.046 120.200 0.015 0.000 2.106 31 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 31 E C 2.249 178.852 176.600 0.006 0.000 0.984 31 E CA 1.114 57.521 56.400 0.012 0.000 0.806 31 E CB -0.077 29.630 29.700 0.012 0.000 0.750 31 E HN 0.461 nan 8.360 nan 0.000 0.458 32 R N 1.226 121.714 120.500 -0.020 0.000 2.119 32 R HA -0.018 4.322 4.340 -0.000 0.000 0.222 32 R C 1.841 178.071 176.300 -0.116 0.000 1.088 32 R CA 1.016 57.092 56.100 -0.039 0.000 0.984 32 R CB -0.455 29.808 30.300 -0.062 0.000 0.884 32 R HN 0.172 nan 8.270 nan 0.000 0.447 33 L N 0.089 121.206 121.223 -0.176 0.000 2.156 33 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 33 L C 2.039 178.955 176.870 0.077 0.000 1.095 33 L CA 1.298 55.967 54.840 -0.285 0.000 0.770 33 L CB -0.366 41.587 42.059 -0.175 0.000 0.914 33 L HN 0.299 nan 8.230 nan 0.000 0.439 34 E N 0.192 120.430 120.200 0.064 0.000 2.204 34 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 34 E C 0.497 177.172 176.600 0.126 0.000 0.989 34 E CA 0.551 57.003 56.400 0.087 0.000 0.824 34 E CB 0.237 29.965 29.700 0.047 0.000 0.756 34 E HN 0.406 nan 8.360 nan 0.000 0.477 35 K N 1.233 121.732 120.400 0.164 0.000 2.168 35 K HA 0.147 4.467 4.320 -0.000 0.000 0.258 35 K C -2.531 174.162 176.600 0.154 0.000 1.010 35 K CA -1.930 54.443 56.287 0.144 0.000 0.929 35 K CB 0.243 32.815 32.500 0.120 0.000 0.998 35 K HN -0.207 nan 8.250 nan 0.000 0.479 36 P HA -0.126 nan 4.420 nan 0.000 0.261 36 P C 0.043 177.138 177.300 -0.342 0.000 1.158 36 P CA 0.646 63.682 63.100 -0.107 0.000 0.758 36 P CB 0.365 32.031 31.700 -0.056 0.000 0.763 37 R N 3.290 123.476 120.500 -0.524 0.000 2.174 37 R HA -0.265 4.075 4.340 -0.000 0.000 0.253 37 R C 2.214 178.288 176.300 -0.377 0.000 1.165 37 R CA 2.002 57.657 56.100 -0.741 0.000 0.984 37 R CB -0.326 29.763 30.300 -0.350 0.000 0.873 37 R HN 0.583 nan 8.270 nan 0.000 0.456 38 R N -0.030 120.355 120.500 -0.192 0.000 2.189 38 R HA -0.050 4.290 4.340 -0.000 0.000 0.223 38 R C 1.783 178.068 176.300 -0.025 0.000 1.092 38 R CA 1.752 57.804 56.100 -0.081 0.000 0.989 38 R CB -0.556 29.713 30.300 -0.053 0.000 0.876 38 R HN 0.190 nan 8.270 nan 0.000 0.457 39 T N -2.531 112.022 114.554 -0.002 0.000 3.067 39 T HA 0.036 4.386 4.350 -0.000 0.000 0.257 39 T C 0.666 175.471 174.700 0.175 0.000 1.105 39 T CA -0.156 61.992 62.100 0.080 0.000 1.104 39 T CB -0.455 68.472 68.868 0.098 0.000 0.925 39 T HN 0.336 nan 8.240 nan 0.000 0.498 40 H N 1.349 120.414 119.070 -0.008 0.000 2.871 40 H HA 0.430 4.986 4.556 -0.000 0.000 0.377 40 H C 0.644 175.964 175.328 -0.014 0.000 1.307 40 H CA -0.362 55.678 56.048 -0.012 0.000 1.449 40 H CB 0.381 30.134 29.762 -0.016 0.000 1.452 40 H HN 0.458 nan 8.280 nan 0.000 0.619 41 A N 1.209 124.074 122.820 0.075 0.000 2.302 41 A HA 0.282 4.602 4.320 -0.000 0.000 0.285 41 A C -0.332 177.267 177.584 0.025 0.000 1.105 41 A CA -0.571 51.486 52.037 0.032 0.000 0.816 41 A CB 0.492 19.491 19.000 -0.002 0.000 1.067 41 A HN 0.806 nan 8.150 nan 0.000 0.489 42 E N 1.099 121.311 120.200 0.020 0.000 2.502 42 E HA 0.435 4.785 4.350 -0.000 0.000 0.261 42 E C -1.490 175.120 176.600 0.017 0.000 0.974 42 E CA -0.352 56.056 56.400 0.014 0.000 0.795 42 E CB 1.787 31.499 29.700 0.020 0.000 1.385 42 E HN 0.387 nan 8.360 nan 0.000 0.400 43 V N 2.271 122.192 119.914 0.012 0.000 2.667 43 V HA 0.419 4.539 4.120 -0.000 0.000 0.308 43 V C 0.141 176.257 176.094 0.037 0.000 1.048 43 V CA -1.047 61.270 62.300 0.029 0.000 0.928 43 V CB 1.830 33.674 31.823 0.035 0.000 1.004 43 V HN 0.555 nan 8.190 nan 0.000 0.444 44 N N 1.714 120.440 118.700 0.044 0.000 2.459 44 N HA 0.504 5.244 4.740 -0.000 0.000 0.288 44 N C 1.018 176.559 175.510 0.052 0.000 1.186 44 N CA -0.707 52.371 53.050 0.046 0.000 0.917 44 N CB 2.252 40.761 38.487 0.037 0.000 1.219 44 N HN 0.499 nan 8.380 nan 0.000 0.525 45 L N 0.525 121.779 121.223 0.051 0.000 2.081 45 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 45 L C 2.334 179.221 176.870 0.029 0.000 1.080 45 L CA 1.540 56.408 54.840 0.047 0.000 0.754 45 L CB -0.823 41.261 42.059 0.042 0.000 0.893 45 L HN 0.693 nan 8.230 nan 0.000 0.433 46 G N -0.288 108.523 108.800 0.018 0.000 2.475 46 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 46 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 46 G C 1.830 176.719 174.900 -0.018 0.000 1.125 46 G CA 0.801 45.899 45.100 -0.003 0.000 0.755 46 G HN 0.307 nan 8.290 nan 0.000 0.565 47 R N -0.294 120.220 120.500 0.022 0.000 2.080 47 R HA 0.195 4.535 4.340 -0.000 0.000 0.222 47 R C 2.586 178.931 176.300 0.077 0.000 1.107 47 R CA 0.430 56.565 56.100 0.057 0.000 0.980 47 R CB -0.199 30.178 30.300 0.129 0.000 0.879 47 R HN 0.393 nan 8.270 nan 0.000 0.439 48 I N 1.017 121.633 120.570 0.077 0.000 2.208 48 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 48 I C 2.266 178.410 176.117 0.044 0.000 1.097 48 I CA 1.412 62.764 61.300 0.085 0.000 1.363 48 I CB -0.299 37.751 38.000 0.083 0.000 1.051 48 I HN 0.234 nan 8.210 nan 0.000 0.413 49 E N 1.399 121.603 120.200 0.007 0.000 2.204 49 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 49 E C 2.189 178.740 176.600 -0.081 0.000 0.990 49 E CA 1.269 57.655 56.400 -0.023 0.000 0.821 49 E CB -0.174 29.511 29.700 -0.026 0.000 0.750 49 E HN 0.277 nan 8.360 nan 0.000 0.477 50 R N -1.447 118.950 120.500 -0.173 0.000 2.161 50 R HA -0.010 4.330 4.340 -0.000 0.000 0.213 50 R C 0.757 176.763 176.300 -0.490 0.000 1.055 50 R CA 0.985 56.840 56.100 -0.409 0.000 0.996 50 R CB 0.100 29.982 30.300 -0.697 0.000 0.901 50 R HN 0.311 nan 8.270 nan 0.000 0.456 51 Y N -1.358 118.952 120.300 0.015 0.000 2.563 51 Y HA 0.448 4.998 4.550 -0.000 0.000 0.250 51 Y C 0.384 176.294 175.900 0.016 0.000 1.126 51 Y CA -0.524 57.584 58.100 0.013 0.000 1.231 51 Y CB 0.945 39.412 38.460 0.011 0.000 1.288 51 Y HN 0.032 nan 8.280 nan 0.000 0.537 52 A N 1.339 124.236 122.820 0.128 0.000 2.242 52 A HA 0.745 5.065 4.320 -0.000 0.000 0.304 52 A C -0.320 177.304 177.584 0.068 0.000 1.100 52 A CA -0.399 51.697 52.037 0.098 0.000 0.860 52 A CB 0.648 19.697 19.000 0.082 0.000 1.168 52 A HN 0.340 nan 8.150 nan 0.000 0.503 53 Q N -0.085 119.750 119.800 0.059 0.000 2.353 53 Q HA 0.484 4.824 4.340 -0.000 0.000 0.275 53 Q C -1.307 174.716 176.000 0.039 0.000 1.029 53 Q CA -0.740 55.090 55.803 0.045 0.000 0.848 53 Q CB 1.257 30.023 28.738 0.046 0.000 1.390 53 Q HN 0.681 nan 8.270 nan 0.000 0.401 54 E N 1.397 121.614 120.200 0.028 0.000 2.459 54 E HA -0.111 4.239 4.350 -0.000 0.000 0.264 54 E C -0.362 176.248 176.600 0.018 0.000 1.055 54 E CA 0.864 57.277 56.400 0.021 0.000 0.957 54 E CB 0.252 29.959 29.700 0.012 0.000 0.952 54 E HN 0.705 nan 8.360 nan 0.000 0.448 55 D N 0.839 121.247 120.400 0.012 0.000 3.046 55 D HA -0.205 4.435 4.640 -0.000 0.000 0.210 55 D C -0.308 175.999 176.300 0.013 0.000 1.124 55 D CA 1.314 55.311 54.000 -0.004 0.000 0.986 55 D CB -0.562 40.220 40.800 -0.031 0.000 1.118 55 D HN 0.562 nan 8.370 nan 0.000 0.416 56 E N 0.884 121.111 120.200 0.045 0.000 2.207 56 E HA 0.245 4.595 4.350 -0.000 0.000 0.250 56 E C -0.823 175.823 176.600 0.077 0.000 0.890 56 E CA -0.267 56.179 56.400 0.077 0.000 0.749 56 E CB 0.781 30.527 29.700 0.078 0.000 1.193 56 E HN -0.156 nan 8.360 nan 0.000 0.423 57 T N 2.921 117.529 114.554 0.090 0.000 2.831 57 T HA 0.022 4.372 4.350 -0.000 0.000 0.291 57 T C 0.191 174.950 174.700 0.098 0.000 0.981 57 T CA -0.078 62.083 62.100 0.101 0.000 1.174 57 T CB 0.427 69.374 68.868 0.132 0.000 0.929 57 T HN 0.195 nan 8.240 nan 0.000 0.532 58 V N 5.349 125.325 119.914 0.103 0.000 2.488 58 V HA 0.195 4.315 4.120 -0.000 0.000 0.277 58 V C 0.357 176.520 176.094 0.114 0.000 1.046 58 V CA -0.429 61.930 62.300 0.098 0.000 0.986 58 V CB 1.199 33.083 31.823 0.102 0.000 0.989 58 V HN 0.641 nan 8.190 nan 0.000 0.475 59 V N 6.187 126.157 119.914 0.093 0.000 2.357 59 V HA 0.331 4.451 4.120 -0.000 0.000 0.284 59 V C -0.102 176.030 176.094 0.064 0.000 1.018 59 V CA -0.511 61.856 62.300 0.112 0.000 0.841 59 V CB 1.832 33.737 31.823 0.136 0.000 0.991 59 V HN 0.604 nan 8.190 nan 0.000 0.437 60 V N 8.346 128.283 119.914 0.038 0.000 2.304 60 V HA 0.282 4.402 4.120 -0.000 0.000 0.269 60 V C -1.565 174.503 176.094 -0.043 0.000 1.036 60 V CA -1.495 60.797 62.300 -0.014 0.000 0.840 60 V CB 1.638 33.426 31.823 -0.058 0.000 1.036 60 V HN 0.761 nan 8.190 nan 0.000 0.466 61 P HA 0.159 nan 4.420 nan 0.000 0.262 61 P C 0.548 177.768 177.300 -0.132 0.000 1.647 61 P CA 0.836 63.890 63.100 -0.076 0.000 0.865 61 P CB 0.302 31.963 31.700 -0.065 0.000 1.834 62 G N -0.327 108.404 108.800 -0.116 0.000 2.725 62 G HA2 0.197 4.157 3.960 -0.000 0.000 0.098 62 G HA3 0.197 4.157 3.960 -0.000 0.000 0.098 62 G C -1.584 173.241 174.900 -0.125 0.000 1.188 62 G CA -0.400 44.644 45.100 -0.093 0.000 1.237 62 G HN 0.241 nan 8.290 nan 0.000 0.596 63 K N -0.194 120.145 120.400 -0.102 0.000 2.385 63 K HA 0.704 5.024 4.320 -0.000 0.000 0.248 63 K C -1.399 175.119 176.600 -0.136 0.000 0.955 63 K CA -0.584 55.609 56.287 -0.157 0.000 0.816 63 K CB 2.576 35.030 32.500 -0.077 0.000 1.250 63 K HN 0.278 nan 8.250 nan 0.000 0.434 64 V N 4.829 124.628 119.914 -0.192 0.000 2.435 64 V HA 0.430 4.550 4.120 -0.000 0.000 0.290 64 V C -0.284 175.836 176.094 0.043 0.000 1.030 64 V CA -0.819 61.451 62.300 -0.049 0.000 0.881 64 V CB 1.270 33.098 31.823 0.008 0.000 0.983 64 V HN 0.642 nan 8.190 nan 0.000 0.445 65 L N 3.058 124.313 121.223 0.053 0.000 2.330 65 L HA 0.610 4.950 4.340 -0.000 0.000 0.271 65 L C 1.239 178.149 176.870 0.067 0.000 1.013 65 L CA -0.608 54.267 54.840 0.058 0.000 0.816 65 L CB 1.712 43.794 42.059 0.038 0.000 1.287 65 L HN 0.756 nan 8.230 nan 0.000 0.435 66 G N 0.586 109.422 108.800 0.061 0.000 3.424 66 G HA2 0.090 4.050 3.960 -0.000 0.000 0.263 66 G HA3 0.090 4.050 3.960 -0.000 0.000 0.263 66 G C 0.237 175.159 174.900 0.037 0.000 1.310 66 G CA -0.038 45.093 45.100 0.052 0.000 1.089 66 G HN 0.436 nan 8.290 nan 0.000 0.534 67 S N -0.155 115.566 115.700 0.034 0.000 2.525 67 S HA 0.719 5.189 4.470 -0.000 0.000 0.278 67 S C 0.718 175.332 174.600 0.023 0.000 1.234 67 S CA 0.536 58.751 58.200 0.025 0.000 1.058 67 S CB 1.329 64.543 63.200 0.022 0.000 0.983 67 S HN 1.313 nan 8.310 nan 0.000 0.495 68 G N 1.287 110.097 108.800 0.016 0.000 2.685 68 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.387 68 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.387 68 G C -1.276 173.630 174.900 0.010 0.000 1.324 68 G CA -0.637 44.469 45.100 0.011 0.000 0.878 68 G HN 0.872 nan 8.290 nan 0.000 0.527 69 V N 0.185 120.101 119.914 0.004 0.000 2.604 69 V HA 0.754 4.874 4.120 -0.000 0.000 0.305 69 V C -0.098 175.997 176.094 0.002 0.000 1.043 69 V CA -0.615 61.687 62.300 0.003 0.000 0.888 69 V CB 1.588 33.410 31.823 -0.001 0.000 0.995 69 V HN 1.192 nan 8.190 nan 0.000 0.429 70 L N 3.759 124.986 121.223 0.007 0.000 2.356 70 L HA 0.529 4.869 4.340 -0.000 0.000 0.277 70 L C 0.430 177.303 176.870 0.004 0.000 0.996 70 L CA 0.675 55.520 54.840 0.008 0.000 0.822 70 L CB 1.798 43.870 42.059 0.020 0.000 1.256 70 L HN 0.735 nan 8.230 nan 0.000 0.413 71 Q N 2.424 122.224 119.800 0.000 0.000 2.471 71 Q HA 0.234 4.574 4.340 -0.000 0.000 0.241 71 Q C -0.186 175.815 176.000 0.001 0.000 0.886 71 Q CA -0.113 55.690 55.803 -0.001 0.000 0.953 71 Q CB 0.563 29.298 28.738 -0.005 0.000 1.108 71 Q HN 0.561 nan 8.270 nan 0.000 0.575 72 K N 2.259 122.661 120.400 0.003 0.000 2.527 72 K HA -0.067 4.253 4.320 -0.000 0.000 0.278 72 K C -0.339 176.268 176.600 0.010 0.000 0.981 72 K CA 0.301 56.593 56.287 0.007 0.000 1.009 72 K CB 0.228 32.735 32.500 0.012 0.000 0.895 72 K HN -0.015 nan 8.250 nan 0.000 0.493 73 D N 3.311 123.716 120.400 0.009 0.000 2.558 73 D HA 0.121 4.761 4.640 -0.000 0.000 0.221 73 D C -0.665 175.644 176.300 0.015 0.000 1.143 73 D CA -0.542 53.464 54.000 0.008 0.000 1.010 73 D CB 0.029 40.832 40.800 0.004 0.000 1.068 73 D HN 0.263 nan 8.370 nan 0.000 0.511 74 V N 0.185 120.113 119.914 0.023 0.000 2.881 74 V HA 0.688 4.808 4.120 -0.000 0.000 0.316 74 V C 0.304 176.422 176.094 0.040 0.000 1.070 74 V CA -0.810 61.511 62.300 0.035 0.000 0.976 74 V CB 1.788 33.640 31.823 0.048 0.000 1.038 74 V HN 0.207 nan 8.190 nan 0.000 0.446 75 T N 2.709 117.294 114.554 0.052 0.000 2.743 75 T HA 0.589 4.939 4.350 -0.000 0.000 0.292 75 T C -0.290 174.470 174.700 0.099 0.000 0.972 75 T CA -0.169 61.968 62.100 0.061 0.000 0.967 75 T CB 0.981 69.885 68.868 0.061 0.000 0.926 75 T HN 0.666 nan 8.240 nan 0.000 0.459 76 V N 2.951 122.940 119.914 0.126 0.000 2.435 76 V HA 0.776 4.896 4.120 -0.000 0.000 0.290 76 V C 0.115 176.388 176.094 0.298 0.000 1.030 76 V CA -0.931 61.492 62.300 0.205 0.000 0.881 76 V CB 1.452 33.429 31.823 0.256 0.000 0.983 76 V HN 1.007 nan 8.190 nan 0.000 0.445 77 A N 3.969 126.941 122.820 0.253 0.000 2.311 77 A HA 0.957 5.277 4.320 -0.000 0.000 0.306 77 A C -0.152 177.501 177.584 0.115 0.000 1.189 77 A CA -0.060 52.127 52.037 0.250 0.000 0.791 77 A CB 1.249 20.369 19.000 0.200 0.000 1.172 77 A HN 1.321 nan 8.150 nan 0.000 0.481 78 A N 1.686 124.488 122.820 -0.030 0.000 2.530 78 A HA 0.705 5.025 4.320 -0.000 0.000 0.288 78 A C 0.707 178.126 177.584 -0.275 0.000 1.172 78 A CA -0.120 51.725 52.037 -0.320 0.000 0.733 78 A CB 0.209 18.743 19.000 -0.776 0.000 1.320 78 A HN 1.039 nan 8.150 nan 0.000 0.419 79 V N 0.022 119.787 119.914 -0.249 0.000 2.379 79 V HA 0.048 4.168 4.120 -0.000 0.000 0.245 79 V C 0.681 176.681 176.094 -0.157 0.000 1.044 79 V CA 2.597 64.809 62.300 -0.148 0.000 1.036 79 V CB -0.604 31.154 31.823 -0.108 0.000 0.664 79 V HN 0.928 nan 8.190 nan 0.000 0.453 80 D N -2.777 117.439 120.400 -0.306 0.000 2.653 80 D HA 0.443 5.083 4.640 -0.000 0.000 0.258 80 D C -1.747 174.283 176.300 -0.450 0.000 1.252 80 D CA -0.580 53.288 54.000 -0.220 0.000 0.777 80 D CB 1.555 42.331 40.800 -0.041 0.000 1.339 80 D HN -0.057 nan 8.370 nan 0.000 0.422 81 F N 0.604 120.564 119.950 0.015 0.000 2.565 81 F HA 0.458 4.985 4.527 -0.000 0.000 0.313 81 F C 0.853 176.662 175.800 0.014 0.000 1.091 81 F CA -0.948 57.062 58.000 0.016 0.000 0.915 81 F CB 1.879 40.888 39.000 0.014 0.000 1.208 81 F HN 0.226 nan 8.300 nan 0.000 0.453 82 S N 0.497 116.309 115.700 0.187 0.000 2.587 82 S HA 0.301 4.771 4.470 -0.000 0.000 0.260 82 S C 1.316 175.988 174.600 0.120 0.000 1.353 82 S CA -0.141 58.129 58.200 0.115 0.000 0.995 82 S CB 0.945 64.194 63.200 0.081 0.000 0.912 82 S HN 0.959 nan 8.310 nan 0.000 0.568 83 G N 0.252 109.096 108.800 0.074 0.000 2.432 83 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.219 83 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.219 83 G C 1.241 176.165 174.900 0.041 0.000 1.135 83 G CA 1.069 46.199 45.100 0.051 0.000 0.767 83 G HN 0.732 nan 8.290 nan 0.000 0.550 84 T N 1.455 116.036 114.554 0.045 0.000 2.777 84 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 84 T C 2.852 177.577 174.700 0.042 0.000 1.040 84 T CA 1.351 63.472 62.100 0.035 0.000 1.141 84 T CB -0.336 68.552 68.868 0.033 0.000 0.868 84 T HN 0.356 nan 8.240 nan 0.000 0.444 85 A N 1.534 124.400 122.820 0.076 0.000 1.865 85 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 85 A C 2.160 179.780 177.584 0.061 0.000 1.191 85 A CA 2.121 54.221 52.037 0.105 0.000 0.623 85 A CB -0.722 18.393 19.000 0.193 0.000 0.826 85 A HN 0.624 nan 8.150 nan 0.000 0.444 86 E N -1.118 119.097 120.200 0.025 0.000 2.204 86 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 86 E C 1.797 178.336 176.600 -0.102 0.000 0.990 86 E CA 1.470 57.779 56.400 -0.151 0.000 0.821 86 E CB -0.094 29.496 29.700 -0.184 0.000 0.750 86 E HN 0.572 nan 8.360 nan 0.000 0.477 87 T N 0.466 114.997 114.554 -0.040 0.000 2.809 87 T HA -0.041 4.309 4.350 -0.000 0.000 0.260 87 T C 1.615 176.299 174.700 -0.026 0.000 1.039 87 T CA 1.032 63.113 62.100 -0.032 0.000 1.141 87 T CB -0.014 68.846 68.868 -0.013 0.000 0.869 87 T HN 0.135 nan 8.240 nan 0.000 0.437 88 K N 0.746 121.140 120.400 -0.010 0.000 2.057 88 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 88 K C 2.209 178.803 176.600 -0.010 0.000 1.049 88 K CA 1.134 57.419 56.287 -0.003 0.000 0.931 88 K CB -0.324 32.183 32.500 0.012 0.000 0.714 88 K HN 0.331 nan 8.250 nan 0.000 0.440 89 I N 1.541 122.100 120.570 -0.018 0.000 2.142 89 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 89 I C 1.497 177.587 176.117 -0.046 0.000 1.078 89 I CA 1.207 62.492 61.300 -0.026 0.000 1.343 89 I CB -0.332 37.646 38.000 -0.036 0.000 1.046 89 I HN 0.102 nan 8.210 nan 0.000 0.405 90 D N 0.625 120.981 120.400 -0.073 0.000 2.351 90 D HA -0.168 4.472 4.640 -0.000 0.000 0.216 90 D C 2.141 178.417 176.300 -0.040 0.000 0.968 90 D CA 0.844 54.804 54.000 -0.067 0.000 0.899 90 D CB -0.151 40.599 40.800 -0.083 0.000 0.907 90 D HN 0.498 nan 8.370 nan 0.000 0.514 91 Q N -0.354 119.428 119.800 -0.030 0.000 2.172 91 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 91 Q C 2.042 178.033 176.000 -0.015 0.000 0.964 91 Q CA 1.025 56.816 55.803 -0.020 0.000 0.855 91 Q CB 0.500 29.230 28.738 -0.014 0.000 0.918 91 Q HN 0.360 nan 8.270 nan 0.000 0.444 92 V N -5.912 113.994 119.914 -0.013 0.000 3.562 92 V HA 0.483 4.603 4.120 -0.000 0.000 0.270 92 V C 0.664 176.754 176.094 -0.007 0.000 1.418 92 V CA 0.455 62.750 62.300 -0.008 0.000 1.033 92 V CB 0.757 32.578 31.823 -0.003 0.000 0.820 92 V HN 0.190 nan 8.190 nan 0.000 0.441 93 G N -0.126 108.667 108.800 -0.012 0.000 3.198 93 G HA2 0.625 4.585 3.960 -0.000 0.000 0.166 93 G HA3 0.625 4.585 3.960 -0.000 0.000 0.166 93 G C -1.411 173.474 174.900 -0.024 0.000 1.134 93 G CA -0.061 45.034 45.100 -0.009 0.000 0.941 93 G HN 0.277 nan 8.290 nan 0.000 0.639 94 E N -0.581 119.604 120.200 -0.025 0.000 2.291 94 E HA 0.559 4.909 4.350 -0.000 0.000 0.276 94 E C -0.922 175.631 176.600 -0.078 0.000 0.896 94 E CA -0.823 55.547 56.400 -0.051 0.000 0.774 94 E CB 2.046 31.730 29.700 -0.028 0.000 1.227 94 E HN 0.682 nan 8.360 nan 0.000 0.413 95 A N 3.260 125.965 122.820 -0.191 0.000 2.289 95 A HA 0.607 4.927 4.320 -0.000 0.000 0.298 95 A C -0.801 176.610 177.584 -0.287 0.000 1.208 95 A CA -0.367 51.421 52.037 -0.415 0.000 0.845 95 A CB 0.836 19.346 19.000 -0.817 0.000 1.125 95 A HN 0.321 nan 8.150 nan 0.000 0.517 96 V N 2.359 122.242 119.914 -0.051 0.000 2.789 96 V HA 0.490 4.610 4.120 -0.000 0.000 0.311 96 V C 0.511 176.755 176.094 0.250 0.000 1.073 96 V CA -0.332 62.010 62.300 0.070 0.000 0.921 96 V CB 2.269 34.136 31.823 0.073 0.000 1.009 96 V HN 1.144 nan 8.190 nan 0.000 0.426 97 S N 4.032 119.835 115.700 0.171 0.000 2.576 97 S HA 0.243 4.713 4.470 -0.000 0.000 0.276 97 S C 0.887 175.522 174.600 0.059 0.000 1.339 97 S CA -0.303 57.997 58.200 0.167 0.000 1.039 97 S CB 0.919 64.176 63.200 0.095 0.000 0.902 97 S HN 0.541 nan 8.310 nan 0.000 0.516 98 L N 2.370 123.598 121.223 0.008 0.000 2.187 98 L HA -0.007 4.333 4.340 -0.000 0.000 0.213 98 L C 2.328 179.075 176.870 -0.204 0.000 1.100 98 L CA 1.778 56.556 54.840 -0.103 0.000 0.765 98 L CB -1.174 40.816 42.059 -0.114 0.000 0.904 98 L HN 0.828 nan 8.230 nan 0.000 0.437 99 E N -1.329 118.794 120.200 -0.128 0.000 2.152 99 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 99 E C 2.194 178.717 176.600 -0.128 0.000 0.983 99 E CA 0.856 57.172 56.400 -0.141 0.000 0.818 99 E CB -0.077 29.575 29.700 -0.080 0.000 0.758 99 E HN 0.562 nan 8.360 nan 0.000 0.467 100 Q N -0.095 119.658 119.800 -0.078 0.000 2.096 100 Q HA 0.006 4.346 4.340 -0.000 0.000 0.197 100 Q C 2.283 178.244 176.000 -0.065 0.000 0.964 100 Q CA 1.036 56.809 55.803 -0.050 0.000 0.838 100 Q CB -0.143 28.588 28.738 -0.011 0.000 0.906 100 Q HN 0.283 nan 8.270 nan 0.000 0.444 101 A N 1.532 124.304 122.820 -0.081 0.000 1.873 101 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 101 A C 2.063 179.543 177.584 -0.173 0.000 1.193 101 A CA 1.455 53.457 52.037 -0.059 0.000 0.629 101 A CB -0.907 18.068 19.000 -0.041 0.000 0.826 101 A HN 0.336 nan 8.150 nan 0.000 0.447 102 I N -0.691 119.585 120.570 -0.491 0.000 2.399 102 I HA -0.285 3.885 4.170 -0.000 0.000 0.254 102 I C 2.562 178.561 176.117 -0.197 0.000 1.146 102 I CA 1.928 62.877 61.300 -0.585 0.000 1.412 102 I CB -0.294 37.327 38.000 -0.631 0.000 1.076 102 I HN 0.598 nan 8.210 nan 0.000 0.432 103 E N 1.014 121.141 120.200 -0.122 0.000 2.086 103 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 103 E C 1.585 178.189 176.600 0.006 0.000 0.975 103 E CA 0.654 57.026 56.400 -0.047 0.000 0.813 103 E CB 0.174 29.847 29.700 -0.044 0.000 0.768 103 E HN 0.447 nan 8.360 nan 0.000 0.457 104 N N 1.144 119.856 118.700 0.020 0.000 2.515 104 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 104 N C 0.080 175.645 175.510 0.092 0.000 1.109 104 N CA 0.575 53.654 53.050 0.049 0.000 0.903 104 N CB 0.207 38.722 38.487 0.047 0.000 0.969 104 N HN 0.085 nan 8.380 nan 0.000 0.450 105 N N -0.208 118.575 118.700 0.138 0.000 2.805 105 N HA 0.107 4.847 4.740 -0.000 0.000 0.216 105 N C -2.386 173.335 175.510 0.353 0.000 1.447 105 N CA -1.060 52.121 53.050 0.219 0.000 0.785 105 N CB 0.753 39.398 38.487 0.262 0.000 1.458 105 N HN -0.167 nan 8.380 nan 0.000 0.547 106 P HA -0.067 nan 4.420 nan 0.000 0.222 106 P C 0.296 177.829 177.300 0.388 0.000 1.147 106 P CA 1.058 64.356 63.100 0.330 0.000 0.790 106 P CB 0.534 32.326 31.700 0.153 0.000 0.780 107 E N -0.347 119.989 120.200 0.226 0.000 2.511 107 E HA 0.201 4.551 4.350 -0.000 0.000 0.196 107 E C 1.282 177.866 176.600 -0.027 0.000 1.066 107 E CA 0.428 56.886 56.400 0.096 0.000 0.871 107 E CB -1.148 28.588 29.700 0.060 0.000 0.863 107 E HN 0.198 nan 8.360 nan 0.000 0.520 108 G N 1.696 110.495 108.800 -0.001 0.000 2.386 108 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.295 108 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.295 108 G C 0.035 174.762 174.900 -0.288 0.000 0.979 108 G CA 0.598 45.431 45.100 -0.445 0.000 1.193 108 G HN 0.313 nan 8.290 nan 0.000 0.508 109 S N 0.123 115.770 115.700 -0.087 0.000 2.593 109 S HA 0.658 5.128 4.470 -0.000 0.000 0.297 109 S C 0.443 175.057 174.600 0.023 0.000 1.112 109 S CA -0.412 57.740 58.200 -0.081 0.000 1.043 109 S CB 1.307 64.513 63.200 0.009 0.000 1.054 109 S HN 0.806 nan 8.310 nan 0.000 0.516 110 H N -1.319 117.721 119.070 -0.050 0.000 2.592 110 H HA -0.122 4.434 4.556 -0.000 0.000 0.323 110 H C -0.409 174.904 175.328 -0.025 0.000 1.117 110 H CA 0.846 56.878 56.048 -0.028 0.000 1.120 110 H CB -1.679 28.080 29.762 -0.005 0.000 1.561 110 H HN 0.677 nan 8.280 nan 0.000 0.409 111 V N 0.720 120.631 119.914 -0.004 0.000 2.864 111 V HA 0.740 4.860 4.120 -0.000 0.000 0.314 111 V C -0.262 175.814 176.094 -0.030 0.000 1.073 111 V CA -0.998 61.291 62.300 -0.018 0.000 0.956 111 V CB 2.721 34.472 31.823 -0.119 0.000 1.023 111 V HN 0.438 nan 8.190 nan 0.000 0.435 112 R N 3.971 124.471 120.500 -0.000 0.000 2.476 112 R HA 0.684 5.024 4.340 -0.000 0.000 0.305 112 R C -1.897 174.402 176.300 -0.001 0.000 0.965 112 R CA -0.361 55.737 56.100 -0.004 0.000 0.867 112 R CB 1.844 32.160 30.300 0.027 0.000 1.176 112 R HN 0.638 nan 8.270 nan 0.000 0.447 113 V N 6.273 126.171 119.914 -0.027 0.000 2.461 113 V HA 0.399 4.519 4.120 -0.000 0.000 0.275 113 V C 0.020 176.105 176.094 -0.015 0.000 1.047 113 V CA -0.340 61.948 62.300 -0.020 0.000 0.955 113 V CB 1.101 32.900 31.823 -0.041 0.000 0.988 113 V HN 0.607 nan 8.190 nan 0.000 0.471 114 I N 6.104 126.679 120.570 0.007 0.000 2.545 114 I HA 0.664 4.834 4.170 -0.000 0.000 0.292 114 I C 0.001 176.124 176.117 0.011 0.000 1.040 114 I CA -0.495 60.814 61.300 0.015 0.000 1.068 114 I CB 2.011 40.047 38.000 0.060 0.000 1.251 114 I HN 0.822 nan 8.210 nan 0.000 0.424 115 R N 0.000 120.503 120.500 0.005 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.104 56.100 0.006 0.000 0.921 115 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535