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 3cxc_1_N 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 0.000 174.603 174.600 0.004 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 1.281 121.688 120.400 0.010 0.000 2.319 2 K HA 0.425 4.745 4.320 -0.000 0.000 0.265 2 K C 0.773 177.379 176.600 0.010 0.000 1.000 2 K CA 0.115 56.411 56.287 0.014 0.000 0.943 2 K CB 0.794 33.309 32.500 0.026 0.000 0.950 2 K HN 0.242 nan 8.250 nan 0.000 0.485 3 T N 0.137 114.697 114.554 0.009 0.000 3.026 3 T HA -0.034 4.316 4.350 -0.000 0.000 0.245 3 T C 0.465 175.169 174.700 0.007 0.000 1.004 3 T CA -0.029 62.075 62.100 0.006 0.000 1.069 3 T CB 0.037 68.906 68.868 0.003 0.000 1.005 3 T HN 0.455 nan 8.240 nan 0.000 0.472 4 N N 2.832 121.539 118.700 0.011 0.000 2.429 4 N HA 0.049 4.789 4.740 -0.000 0.000 0.271 4 N C -2.132 173.382 175.510 0.008 0.000 1.272 4 N CA -1.410 51.646 53.050 0.010 0.000 0.921 4 N CB 1.520 40.016 38.487 0.015 0.000 1.128 4 N HN 0.079 nan 8.380 nan 0.000 0.481 5 P HA -0.065 nan 4.420 nan 0.000 0.218 5 P C 1.036 178.335 177.300 -0.001 0.000 1.149 5 P CA 1.131 64.232 63.100 0.002 0.000 0.817 5 P CB 0.352 32.053 31.700 0.001 0.000 0.785 6 R N -0.686 119.813 120.500 -0.001 0.000 2.061 6 R HA -0.072 4.268 4.340 -0.000 0.000 0.230 6 R C 2.216 178.511 176.300 -0.009 0.000 1.140 6 R CA 1.096 57.192 56.100 -0.006 0.000 0.940 6 R CB -1.713 28.585 30.300 -0.004 0.000 0.839 6 R HN 0.173 nan 8.270 nan 0.000 0.429 7 L N 1.488 122.709 121.223 -0.003 0.000 2.043 7 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 7 L C 2.530 179.398 176.870 -0.003 0.000 1.075 7 L CA 2.167 57.005 54.840 -0.002 0.000 0.752 7 L CB -0.756 41.314 42.059 0.019 0.000 0.891 7 L HN 0.179 nan 8.230 nan 0.000 0.432 8 S N -1.220 114.482 115.700 0.002 0.000 2.354 8 S HA -0.244 4.226 4.470 -0.000 0.000 0.219 8 S C 2.107 176.703 174.600 -0.007 0.000 1.035 8 S CA 1.961 60.162 58.200 0.002 0.000 1.037 8 S CB -0.776 62.426 63.200 0.003 0.000 0.956 8 S HN 0.659 nan 8.310 nan 0.000 0.428 9 S N 2.071 117.764 115.700 -0.011 0.000 2.359 9 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 9 S C 1.813 176.395 174.600 -0.030 0.000 1.035 9 S CA 1.443 59.632 58.200 -0.018 0.000 1.018 9 S CB -0.917 62.272 63.200 -0.019 0.000 0.876 9 S HN 0.567 nan 8.310 nan 0.000 0.448 10 L N 2.065 123.266 121.223 -0.036 0.000 2.013 10 L HA -0.105 4.234 4.340 -0.000 0.000 0.212 10 L C 1.932 178.768 176.870 -0.057 0.000 1.073 10 L CA 1.675 56.481 54.840 -0.057 0.000 0.753 10 L CB -0.696 41.327 42.059 -0.059 0.000 0.890 10 L HN 0.309 nan 8.230 nan 0.000 0.432 11 I N -0.337 120.211 120.570 -0.037 0.000 2.208 11 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 11 I C 2.597 178.703 176.117 -0.017 0.000 1.097 11 I CA 1.263 62.549 61.300 -0.024 0.000 1.363 11 I CB -0.602 37.394 38.000 -0.008 0.000 1.051 11 I HN 0.450 nan 8.210 nan 0.000 0.413 12 A N 0.417 123.227 122.820 -0.017 0.000 1.902 12 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 12 A C 1.923 179.494 177.584 -0.023 0.000 1.181 12 A CA 2.005 54.035 52.037 -0.013 0.000 0.623 12 A CB -0.529 18.463 19.000 -0.012 0.000 0.818 12 A HN 0.350 nan 8.150 nan 0.000 0.443 13 D N 0.108 120.482 120.400 -0.044 0.000 2.084 13 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 13 D C 1.958 178.209 176.300 -0.082 0.000 0.990 13 D CA 1.028 54.988 54.000 -0.068 0.000 0.826 13 D CB -0.549 40.194 40.800 -0.094 0.000 0.971 13 D HN 0.401 nan 8.370 nan 0.000 0.453 14 L N 0.640 121.806 121.223 -0.094 0.000 2.051 14 L HA -0.264 4.076 4.340 -0.000 0.000 0.214 14 L C 2.362 179.255 176.870 0.038 0.000 1.076 14 L CA 1.486 56.283 54.840 -0.071 0.000 0.758 14 L CB -0.202 41.845 42.059 -0.021 0.000 0.890 14 L HN 0.045 nan 8.230 nan 0.000 0.433 15 K N -0.971 119.446 120.400 0.029 0.000 1.967 15 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 15 K C 2.255 178.884 176.600 0.048 0.000 1.044 15 K CA 1.573 57.889 56.287 0.049 0.000 0.942 15 K CB -0.558 31.959 32.500 0.028 0.000 0.726 15 K HN 0.062 nan 8.250 nan 0.000 0.440 16 S N 0.502 116.215 115.700 0.022 0.000 2.409 16 S HA -0.301 4.169 4.470 -0.000 0.000 0.237 16 S C 1.904 176.526 174.600 0.036 0.000 1.060 16 S CA 1.628 59.839 58.200 0.019 0.000 1.052 16 S CB -0.338 62.862 63.200 0.000 0.000 0.871 16 S HN 0.431 nan 8.310 nan 0.000 0.465 17 A N 1.281 124.124 122.820 0.039 0.000 1.832 17 A HA 0.241 4.561 4.320 -0.000 0.000 0.214 17 A C 2.541 180.232 177.584 0.180 0.000 1.200 17 A CA 1.940 54.029 52.037 0.087 0.000 0.610 17 A CB -1.618 17.387 19.000 0.009 0.000 0.842 17 A HN 0.834 nan 8.150 nan 0.000 0.444 18 A N -0.205 122.751 122.820 0.226 0.000 1.917 18 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 18 A C 2.264 179.907 177.584 0.098 0.000 1.182 18 A CA 1.947 54.095 52.037 0.185 0.000 0.633 18 A CB -0.524 18.574 19.000 0.164 0.000 0.819 18 A HN 0.592 nan 8.150 nan 0.000 0.448 19 R N -0.482 120.064 120.500 0.076 0.000 2.061 19 R HA -0.054 4.286 4.340 -0.000 0.000 0.230 19 R C 2.645 178.972 176.300 0.044 0.000 1.140 19 R CA 1.609 57.738 56.100 0.048 0.000 0.940 19 R CB -0.556 29.766 30.300 0.036 0.000 0.839 19 R HN 0.522 nan 8.270 nan 0.000 0.429 20 S N 0.795 116.524 115.700 0.048 0.000 2.404 20 S HA -0.078 4.392 4.470 -0.000 0.000 0.216 20 S C 1.120 175.749 174.600 0.050 0.000 1.039 20 S CA 0.865 59.090 58.200 0.042 0.000 1.062 20 S CB -0.250 62.973 63.200 0.039 0.000 1.046 20 S HN 0.227 nan 8.310 nan 0.000 0.415 21 S N 0.625 116.367 115.700 0.071 0.000 2.587 21 S HA 0.302 4.772 4.470 -0.000 0.000 0.260 21 S C 1.328 175.966 174.600 0.064 0.000 1.353 21 S CA 0.057 58.303 58.200 0.077 0.000 0.995 21 S CB 0.266 63.540 63.200 0.123 0.000 0.912 21 S HN 0.610 nan 8.310 nan 0.000 0.568 22 G N 0.076 108.901 108.800 0.043 0.000 3.210 22 G HA2 0.365 4.325 3.960 -0.000 0.000 0.220 22 G HA3 0.365 4.325 3.960 -0.000 0.000 0.220 22 G C 0.539 175.431 174.900 -0.014 0.000 1.200 22 G CA -0.141 44.967 45.100 0.013 0.000 0.834 22 G HN 0.787 nan 8.290 nan 0.000 0.524 23 G N -1.191 107.615 108.800 0.011 0.000 2.441 23 G HA2 0.458 4.418 3.960 -0.000 0.000 0.243 23 G HA3 0.458 4.418 3.960 -0.000 0.000 0.243 23 G C 0.717 175.555 174.900 -0.103 0.000 1.281 23 G CA 0.370 45.413 45.100 -0.096 0.000 0.854 23 G HN 0.391 nan 8.290 nan 0.000 0.560 24 A N 1.209 123.902 122.820 -0.211 0.000 2.009 24 A HA 0.251 4.571 4.320 -0.000 0.000 0.197 24 A C 2.336 179.815 177.584 -0.175 0.000 1.471 24 A CA 1.173 53.126 52.037 -0.139 0.000 0.973 24 A CB -0.318 18.607 19.000 -0.125 0.000 1.020 24 A HN 1.313 nan 8.150 nan 0.000 0.476 25 V N -2.931 116.764 119.914 -0.365 0.000 2.392 25 V HA -0.266 3.853 4.120 -0.000 0.000 0.249 25 V C 2.132 178.154 176.094 -0.119 0.000 1.059 25 V CA 1.757 63.840 62.300 -0.362 0.000 1.051 25 V CB -1.650 29.773 31.823 -0.667 0.000 0.658 25 V HN 0.693 nan 8.190 nan 0.000 0.455 26 W N 1.363 122.654 121.300 -0.016 0.000 2.363 26 W HA 0.116 4.776 4.660 -0.000 0.000 0.296 26 W C 2.657 179.164 176.519 -0.020 0.000 1.212 26 W CA 0.370 57.705 57.345 -0.017 0.000 1.260 26 W CB -0.593 28.860 29.460 -0.011 0.000 1.131 26 W HN 0.365 nan 8.180 nan 0.000 0.530 27 G N -0.212 108.699 108.800 0.184 0.000 2.421 27 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 27 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 27 G C 0.859 175.797 174.900 0.063 0.000 1.143 27 G CA 1.324 46.483 45.100 0.099 0.000 0.784 27 G HN 0.152 nan 8.290 nan 0.000 0.541 28 D N -0.081 120.344 120.400 0.041 0.000 2.084 28 D HA -0.082 4.558 4.640 -0.000 0.000 0.196 28 D C 2.695 179.016 176.300 0.034 0.000 0.985 28 D CA 0.718 54.727 54.000 0.015 0.000 0.826 28 D CB -0.036 40.750 40.800 -0.024 0.000 0.978 28 D HN 0.091 nan 8.370 nan 0.000 0.456 29 V N 0.714 120.674 119.914 0.078 0.000 2.407 29 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 29 V C 2.431 178.544 176.094 0.032 0.000 1.055 29 V CA 1.676 64.017 62.300 0.070 0.000 1.049 29 V CB -0.805 31.117 31.823 0.166 0.000 0.662 29 V HN 0.280 nan 8.190 nan 0.000 0.455 30 A N -0.261 122.596 122.820 0.061 0.000 1.908 30 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 30 A C 2.182 179.777 177.584 0.019 0.000 1.181 30 A CA 2.062 54.119 52.037 0.033 0.000 0.627 30 A CB -0.439 18.592 19.000 0.051 0.000 0.818 30 A HN 0.639 nan 8.150 nan 0.000 0.445 31 E N -1.240 118.974 120.200 0.025 0.000 2.152 31 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 31 E C 2.254 178.872 176.600 0.030 0.000 0.983 31 E CA 0.996 57.411 56.400 0.025 0.000 0.818 31 E CB -0.078 29.635 29.700 0.022 0.000 0.758 31 E HN 0.454 nan 8.360 nan 0.000 0.467 32 R N 1.370 121.878 120.500 0.013 0.000 2.115 32 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 32 R C 1.868 178.175 176.300 0.011 0.000 1.100 32 R CA 1.080 57.195 56.100 0.024 0.000 0.980 32 R CB -0.533 29.764 30.300 -0.004 0.000 0.875 32 R HN 0.171 nan 8.270 nan 0.000 0.445 33 L N 0.074 121.233 121.223 -0.107 0.000 2.156 33 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 33 L C 2.089 179.041 176.870 0.137 0.000 1.095 33 L CA 1.337 56.030 54.840 -0.244 0.000 0.770 33 L CB -0.369 41.563 42.059 -0.213 0.000 0.914 33 L HN 0.297 nan 8.230 nan 0.000 0.439 34 E N 0.096 120.355 120.200 0.098 0.000 2.274 34 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 34 E C 0.535 177.211 176.600 0.127 0.000 0.996 34 E CA 0.414 56.874 56.400 0.100 0.000 0.840 34 E CB 0.290 30.022 29.700 0.054 0.000 0.772 34 E HN 0.395 nan 8.360 nan 0.000 0.491 35 K N 1.131 121.633 120.400 0.170 0.000 2.180 35 K HA 0.129 4.449 4.320 -0.000 0.000 0.251 35 K C -2.486 174.141 176.600 0.045 0.000 1.014 35 K CA -1.737 54.617 56.287 0.112 0.000 0.913 35 K CB 0.028 32.594 32.500 0.110 0.000 1.008 35 K HN -0.180 nan 8.250 nan 0.000 0.490 36 P HA -0.053 nan 4.420 nan 0.000 0.264 36 P C 0.006 177.039 177.300 -0.445 0.000 1.179 36 P CA 0.415 63.415 63.100 -0.167 0.000 0.763 36 P CB 0.451 32.093 31.700 -0.097 0.000 0.806 37 R N 2.877 123.060 120.500 -0.528 0.000 2.117 37 R HA -0.240 4.100 4.340 -0.000 0.000 0.243 37 R C 2.264 178.336 176.300 -0.380 0.000 1.143 37 R CA 1.907 57.589 56.100 -0.696 0.000 0.968 37 R CB -0.454 29.671 30.300 -0.290 0.000 0.863 37 R HN 0.575 nan 8.270 nan 0.000 0.444 38 R N 0.491 120.868 120.500 -0.206 0.000 2.159 38 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 38 R C 1.781 178.044 176.300 -0.061 0.000 1.131 38 R CA 1.880 57.921 56.100 -0.099 0.000 0.982 38 R CB -0.784 29.477 30.300 -0.064 0.000 0.868 38 R HN 0.223 nan 8.270 nan 0.000 0.453 39 T N -2.630 111.880 114.554 -0.074 0.000 3.081 39 T HA 0.036 4.386 4.350 -0.000 0.000 0.255 39 T C 0.596 175.365 174.700 0.115 0.000 1.113 39 T CA -0.118 61.992 62.100 0.016 0.000 1.082 39 T CB -0.443 68.445 68.868 0.032 0.000 0.939 39 T HN 0.373 nan 8.240 nan 0.000 0.506 40 H N 1.211 120.276 119.070 -0.007 0.000 2.801 40 H HA 0.467 5.023 4.556 -0.000 0.000 0.377 40 H C 0.622 175.943 175.328 -0.012 0.000 1.304 40 H CA -0.518 55.524 56.048 -0.011 0.000 1.451 40 H CB 0.424 30.177 29.762 -0.015 0.000 1.474 40 H HN 0.424 nan 8.280 nan 0.000 0.620 41 A N 1.399 124.281 122.820 0.103 0.000 2.331 41 A HA 0.199 4.519 4.320 -0.000 0.000 0.283 41 A C -0.287 177.315 177.584 0.030 0.000 1.142 41 A CA -0.508 51.555 52.037 0.043 0.000 0.812 41 A CB 0.261 19.267 19.000 0.009 0.000 1.074 41 A HN 0.785 nan 8.150 nan 0.000 0.497 42 E N 1.770 121.986 120.200 0.027 0.000 2.518 42 E HA 0.424 4.774 4.350 -0.000 0.000 0.240 42 E C -1.448 175.167 176.600 0.024 0.000 0.996 42 E CA -0.362 56.050 56.400 0.021 0.000 0.768 42 E CB 1.696 31.410 29.700 0.024 0.000 1.329 42 E HN 0.384 nan 8.360 nan 0.000 0.408 43 V N 2.690 122.617 119.914 0.021 0.000 2.495 43 V HA 0.322 4.442 4.120 -0.000 0.000 0.298 43 V C 0.162 176.283 176.094 0.045 0.000 1.031 43 V CA -1.100 61.222 62.300 0.036 0.000 0.871 43 V CB 1.554 33.401 31.823 0.040 0.000 0.988 43 V HN 0.550 nan 8.190 nan 0.000 0.432 44 N N 2.733 121.462 118.700 0.048 0.000 2.495 44 N HA 0.442 5.182 4.740 -0.000 0.000 0.280 44 N C 1.187 176.730 175.510 0.055 0.000 1.168 44 N CA -0.600 52.480 53.050 0.050 0.000 0.978 44 N CB 2.159 40.670 38.487 0.039 0.000 1.191 44 N HN 0.517 nan 8.380 nan 0.000 0.497 45 L N 0.741 121.997 121.223 0.055 0.000 2.081 45 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 45 L C 2.380 179.270 176.870 0.033 0.000 1.080 45 L CA 1.565 56.436 54.840 0.051 0.000 0.754 45 L CB -0.900 41.185 42.059 0.043 0.000 0.893 45 L HN 0.700 nan 8.230 nan 0.000 0.433 46 G N -0.076 108.738 108.800 0.023 0.000 2.513 46 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.219 46 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.219 46 G C 1.776 176.672 174.900 -0.006 0.000 1.160 46 G CA 1.114 46.216 45.100 0.004 0.000 0.767 46 G HN 0.302 nan 8.290 nan 0.000 0.571 47 R N -0.066 120.451 120.500 0.028 0.000 2.062 47 R HA 0.072 4.412 4.340 -0.000 0.000 0.231 47 R C 2.729 179.075 176.300 0.077 0.000 1.136 47 R CA 1.097 57.233 56.100 0.061 0.000 0.948 47 R CB -0.344 30.034 30.300 0.129 0.000 0.845 47 R HN 0.428 nan 8.270 nan 0.000 0.430 48 I N 0.970 121.591 120.570 0.084 0.000 2.145 48 I HA -0.320 3.850 4.170 -0.000 0.000 0.244 48 I C 2.422 178.571 176.117 0.054 0.000 1.075 48 I CA 1.737 63.091 61.300 0.091 0.000 1.332 48 I CB -0.431 37.621 38.000 0.086 0.000 1.033 48 I HN 0.301 nan 8.210 nan 0.000 0.410 49 E N 1.394 121.604 120.200 0.016 0.000 2.160 49 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 49 E C 2.204 178.766 176.600 -0.065 0.000 0.991 49 E CA 1.479 57.871 56.400 -0.013 0.000 0.810 49 E CB -0.245 29.444 29.700 -0.019 0.000 0.742 49 E HN 0.287 nan 8.360 nan 0.000 0.466 50 R N -1.455 118.957 120.500 -0.147 0.000 2.115 50 R HA -0.072 4.268 4.340 -0.000 0.000 0.226 50 R C 0.898 176.946 176.300 -0.420 0.000 1.100 50 R CA 1.324 57.208 56.100 -0.360 0.000 0.980 50 R CB -0.004 29.926 30.300 -0.617 0.000 0.875 50 R HN 0.342 nan 8.270 nan 0.000 0.445 51 Y N -1.309 119.000 120.300 0.016 0.000 2.527 51 Y HA 0.442 4.992 4.550 -0.000 0.000 0.247 51 Y C 0.419 176.330 175.900 0.017 0.000 1.138 51 Y CA -0.490 57.619 58.100 0.014 0.000 1.228 51 Y CB 0.872 39.339 38.460 0.012 0.000 1.252 51 Y HN 0.045 nan 8.280 nan 0.000 0.531 52 A N 1.435 124.335 122.820 0.134 0.000 2.257 52 A HA 0.711 5.031 4.320 -0.000 0.000 0.289 52 A C -0.239 177.387 177.584 0.070 0.000 1.095 52 A CA -0.335 51.761 52.037 0.099 0.000 0.836 52 A CB 0.567 19.616 19.000 0.082 0.000 1.111 52 A HN 0.367 nan 8.150 nan 0.000 0.497 53 Q N 0.039 119.876 119.800 0.062 0.000 2.320 53 Q HA 0.462 4.802 4.340 -0.000 0.000 0.272 53 Q C -1.282 174.744 176.000 0.043 0.000 1.023 53 Q CA -0.701 55.131 55.803 0.048 0.000 0.855 53 Q CB 1.099 29.867 28.738 0.050 0.000 1.367 53 Q HN 0.682 nan 8.270 nan 0.000 0.406 54 E N 1.521 121.740 120.200 0.032 0.000 2.467 54 E HA -0.098 4.252 4.350 -0.000 0.000 0.264 54 E C -0.471 176.144 176.600 0.024 0.000 1.020 54 E CA 0.921 57.336 56.400 0.025 0.000 0.945 54 E CB 0.265 29.974 29.700 0.016 0.000 0.942 54 E HN 0.669 nan 8.360 nan 0.000 0.449 55 D N 1.630 122.041 120.400 0.018 0.000 2.981 55 D HA -0.200 4.440 4.640 -0.000 0.000 0.223 55 D C -0.468 175.848 176.300 0.027 0.000 1.151 55 D CA 1.193 55.195 54.000 0.003 0.000 0.827 55 D CB -0.767 40.019 40.800 -0.023 0.000 1.101 55 D HN 0.544 nan 8.370 nan 0.000 0.426 56 E N 0.563 120.795 120.200 0.054 0.000 2.502 56 E HA 0.177 4.527 4.350 -0.000 0.000 0.261 56 E C -0.862 175.786 176.600 0.080 0.000 0.974 56 E CA -0.323 56.126 56.400 0.083 0.000 0.795 56 E CB 0.739 30.488 29.700 0.081 0.000 1.385 56 E HN -0.135 nan 8.360 nan 0.000 0.400 57 T N 2.291 116.901 114.554 0.093 0.000 2.822 57 T HA 0.001 4.351 4.350 -0.000 0.000 0.288 57 T C 0.262 175.022 174.700 0.100 0.000 0.991 57 T CA 0.058 62.221 62.100 0.106 0.000 1.176 57 T CB 0.469 69.420 68.868 0.138 0.000 0.951 57 T HN 0.165 nan 8.240 nan 0.000 0.526 58 V N 5.467 125.444 119.914 0.104 0.000 2.408 58 V HA 0.183 4.303 4.120 -0.000 0.000 0.267 58 V C 0.356 176.516 176.094 0.110 0.000 1.047 58 V CA -0.463 61.895 62.300 0.097 0.000 0.937 58 V CB 1.187 33.070 31.823 0.101 0.000 0.999 58 V HN 0.671 nan 8.190 nan 0.000 0.472 59 V N 6.638 126.607 119.914 0.092 0.000 2.370 59 V HA 0.363 4.483 4.120 -0.000 0.000 0.279 59 V C -0.056 176.074 176.094 0.061 0.000 1.029 59 V CA -0.432 61.933 62.300 0.109 0.000 0.870 59 V CB 1.823 33.731 31.823 0.142 0.000 0.984 59 V HN 0.592 nan 8.190 nan 0.000 0.451 60 V N 8.327 128.262 119.914 0.034 0.000 2.334 60 V HA 0.346 4.466 4.120 -0.000 0.000 0.281 60 V C -1.704 174.366 176.094 -0.040 0.000 1.016 60 V CA -1.442 60.851 62.300 -0.011 0.000 0.832 60 V CB 2.055 33.849 31.823 -0.047 0.000 0.999 60 V HN 0.774 nan 8.190 nan 0.000 0.439 61 P HA 0.263 nan 4.420 nan 0.000 0.226 61 P C 0.381 177.604 177.300 -0.128 0.000 1.758 61 P CA 0.565 63.620 63.100 -0.074 0.000 0.896 61 P CB 0.575 32.244 31.700 -0.052 0.000 1.784 62 G N -0.163 108.567 108.800 -0.116 0.000 2.795 62 G HA2 0.259 4.219 3.960 -0.000 0.000 0.127 62 G HA3 0.259 4.219 3.960 -0.000 0.000 0.127 62 G C -1.584 173.241 174.900 -0.124 0.000 1.203 62 G CA -0.380 44.663 45.100 -0.095 0.000 1.145 62 G HN 0.187 nan 8.290 nan 0.000 0.580 63 K N -0.013 120.332 120.400 -0.092 0.000 2.371 63 K HA 0.675 4.995 4.320 -0.000 0.000 0.251 63 K C -1.319 175.218 176.600 -0.105 0.000 0.934 63 K CA -0.554 55.653 56.287 -0.133 0.000 0.798 63 K CB 2.504 34.967 32.500 -0.061 0.000 1.204 63 K HN 0.255 nan 8.250 nan 0.000 0.427 64 V N 5.239 125.066 119.914 -0.146 0.000 2.427 64 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 64 V C -0.143 175.991 176.094 0.067 0.000 1.034 64 V CA -0.769 61.524 62.300 -0.012 0.000 0.893 64 V CB 1.121 32.985 31.823 0.068 0.000 0.982 64 V HN 0.646 nan 8.190 nan 0.000 0.452 65 L N 2.978 124.241 121.223 0.066 0.000 2.322 65 L HA 0.644 4.984 4.340 -0.000 0.000 0.269 65 L C 1.327 178.240 176.870 0.071 0.000 1.012 65 L CA -0.611 54.269 54.840 0.067 0.000 0.815 65 L CB 1.457 43.543 42.059 0.044 0.000 1.295 65 L HN 0.718 nan 8.230 nan 0.000 0.438 66 G N 0.129 108.966 108.800 0.062 0.000 3.379 66 G HA2 0.067 4.027 3.960 -0.000 0.000 0.253 66 G HA3 0.067 4.027 3.960 -0.000 0.000 0.253 66 G C 0.257 175.179 174.900 0.037 0.000 1.262 66 G CA -0.065 45.066 45.100 0.051 0.000 0.959 66 G HN 0.428 nan 8.290 nan 0.000 0.524 67 S N 0.127 115.848 115.700 0.035 0.000 2.513 67 S HA 0.658 5.128 4.470 -0.000 0.000 0.276 67 S C 0.760 175.374 174.600 0.023 0.000 1.254 67 S CA 0.516 58.731 58.200 0.026 0.000 1.053 67 S CB 1.198 64.412 63.200 0.024 0.000 0.958 67 S HN 1.258 nan 8.310 nan 0.000 0.491 68 G N 1.518 110.328 108.800 0.016 0.000 2.631 68 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.504 68 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.504 68 G C -1.211 173.695 174.900 0.010 0.000 1.306 68 G CA -0.625 44.482 45.100 0.011 0.000 0.897 68 G HN 0.905 nan 8.290 nan 0.000 0.520 69 V N 0.055 119.972 119.914 0.004 0.000 2.555 69 V HA 0.750 4.870 4.120 -0.000 0.000 0.302 69 V C -0.039 176.056 176.094 0.003 0.000 1.038 69 V CA -0.587 61.715 62.300 0.003 0.000 0.887 69 V CB 1.535 33.357 31.823 -0.002 0.000 0.991 69 V HN 1.235 nan 8.190 nan 0.000 0.434 70 L N 3.927 125.154 121.223 0.007 0.000 2.343 70 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 70 L C 0.545 177.417 176.870 0.004 0.000 0.996 70 L CA 0.618 55.463 54.840 0.008 0.000 0.831 70 L CB 1.781 43.852 42.059 0.020 0.000 1.232 70 L HN 0.730 nan 8.230 nan 0.000 0.413 71 Q N 2.627 122.427 119.800 0.001 0.000 2.442 71 Q HA 0.208 4.548 4.340 -0.000 0.000 0.228 71 Q C -0.168 175.833 176.000 0.002 0.000 0.902 71 Q CA 0.011 55.813 55.803 -0.001 0.000 0.933 71 Q CB 0.420 29.155 28.738 -0.004 0.000 1.071 71 Q HN 0.562 nan 8.270 nan 0.000 0.562 72 K N 2.371 122.774 120.400 0.004 0.000 2.527 72 K HA -0.062 4.258 4.320 -0.000 0.000 0.278 72 K C -0.348 176.258 176.600 0.011 0.000 0.981 72 K CA 0.232 56.524 56.287 0.008 0.000 1.009 72 K CB 0.222 32.730 32.500 0.013 0.000 0.895 72 K HN -0.015 nan 8.250 nan 0.000 0.493 73 D N 3.412 123.818 120.400 0.010 0.000 2.558 73 D HA 0.110 4.750 4.640 -0.000 0.000 0.221 73 D C -0.745 175.565 176.300 0.016 0.000 1.143 73 D CA -0.524 53.481 54.000 0.009 0.000 1.010 73 D CB 0.040 40.842 40.800 0.004 0.000 1.068 73 D HN 0.260 nan 8.370 nan 0.000 0.511 74 V N 0.368 120.296 119.914 0.024 0.000 2.715 74 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 74 V C 0.306 176.427 176.094 0.044 0.000 1.054 74 V CA -0.804 61.518 62.300 0.037 0.000 0.928 74 V CB 1.741 33.594 31.823 0.049 0.000 1.007 74 V HN 0.205 nan 8.190 nan 0.000 0.437 75 T N 3.583 118.169 114.554 0.054 0.000 2.743 75 T HA 0.569 4.919 4.350 -0.000 0.000 0.293 75 T C -0.189 174.574 174.700 0.105 0.000 0.945 75 T CA -0.120 62.019 62.100 0.066 0.000 1.030 75 T CB 1.025 69.933 68.868 0.067 0.000 0.912 75 T HN 0.687 nan 8.240 nan 0.000 0.483 76 V N 2.882 122.878 119.914 0.137 0.000 2.459 76 V HA 0.757 4.877 4.120 -0.000 0.000 0.295 76 V C 0.087 176.365 176.094 0.306 0.000 1.029 76 V CA -0.969 61.460 62.300 0.215 0.000 0.874 76 V CB 1.507 33.495 31.823 0.274 0.000 0.985 76 V HN 1.020 nan 8.190 nan 0.000 0.438 77 A N 3.954 126.916 122.820 0.236 0.000 2.304 77 A HA 0.962 5.282 4.320 -0.000 0.000 0.314 77 A C -0.167 177.446 177.584 0.048 0.000 1.187 77 A CA -0.099 52.062 52.037 0.207 0.000 0.810 77 A CB 1.223 20.331 19.000 0.179 0.000 1.183 77 A HN 1.360 nan 8.150 nan 0.000 0.487 78 A N 1.726 124.462 122.820 -0.141 0.000 2.569 78 A HA 0.666 4.986 4.320 -0.000 0.000 0.290 78 A C 0.699 178.085 177.584 -0.329 0.000 1.136 78 A CA -0.183 51.626 52.037 -0.380 0.000 0.710 78 A CB 0.333 18.846 19.000 -0.811 0.000 1.303 78 A HN 1.084 nan 8.150 nan 0.000 0.413 79 V N 0.072 119.828 119.914 -0.265 0.000 2.407 79 V HA 0.013 4.133 4.120 -0.000 0.000 0.248 79 V C 0.695 176.676 176.094 -0.188 0.000 1.055 79 V CA 2.652 64.846 62.300 -0.176 0.000 1.049 79 V CB -0.719 31.019 31.823 -0.142 0.000 0.662 79 V HN 0.944 nan 8.190 nan 0.000 0.455 80 D N -2.880 117.324 120.400 -0.325 0.000 2.683 80 D HA 0.425 5.065 4.640 -0.000 0.000 0.246 80 D C -1.651 174.392 176.300 -0.429 0.000 1.238 80 D CA -0.582 53.268 54.000 -0.250 0.000 0.759 80 D CB 1.321 42.084 40.800 -0.062 0.000 1.349 80 D HN -0.063 nan 8.370 nan 0.000 0.426 81 F N 0.661 120.618 119.950 0.011 0.000 2.563 81 F HA 0.506 5.033 4.527 -0.000 0.000 0.316 81 F C 0.916 176.723 175.800 0.013 0.000 1.076 81 F CA -0.924 57.084 58.000 0.014 0.000 0.921 81 F CB 1.879 40.887 39.000 0.012 0.000 1.209 81 F HN 0.227 nan 8.300 nan 0.000 0.462 82 S N 0.337 116.157 115.700 0.198 0.000 2.589 82 S HA 0.327 4.797 4.470 -0.000 0.000 0.265 82 S C 1.250 175.923 174.600 0.120 0.000 1.342 82 S CA -0.210 58.062 58.200 0.120 0.000 1.005 82 S CB 1.047 64.298 63.200 0.085 0.000 0.909 82 S HN 0.942 nan 8.310 nan 0.000 0.555 83 G N 0.632 109.476 108.800 0.074 0.000 2.421 83 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 83 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 83 G C 1.282 176.204 174.900 0.037 0.000 1.171 83 G CA 1.185 46.315 45.100 0.049 0.000 0.775 83 G HN 0.738 nan 8.290 nan 0.000 0.543 84 T N 1.495 116.073 114.554 0.040 0.000 2.788 84 T HA 0.029 4.379 4.350 -0.000 0.000 0.268 84 T C 2.806 177.528 174.700 0.037 0.000 1.044 84 T CA 1.491 63.609 62.100 0.030 0.000 1.139 84 T CB -0.338 68.548 68.868 0.031 0.000 0.867 84 T HN 0.382 nan 8.240 nan 0.000 0.454 85 A N 1.351 124.213 122.820 0.070 0.000 1.858 85 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 85 A C 2.181 179.791 177.584 0.042 0.000 1.190 85 A CA 2.084 54.179 52.037 0.097 0.000 0.617 85 A CB -0.733 18.382 19.000 0.192 0.000 0.827 85 A HN 0.603 nan 8.150 nan 0.000 0.443 86 E N -0.978 119.223 120.200 0.002 0.000 2.058 86 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 86 E C 2.057 178.581 176.600 -0.127 0.000 0.997 86 E CA 1.837 58.128 56.400 -0.183 0.000 0.801 86 E CB -0.226 29.369 29.700 -0.175 0.000 0.746 86 E HN 0.549 nan 8.360 nan 0.000 0.450 87 T N 0.759 115.278 114.554 -0.059 0.000 2.622 87 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 87 T C 1.684 176.362 174.700 -0.038 0.000 1.047 87 T CA 1.711 63.785 62.100 -0.044 0.000 1.159 87 T CB -0.168 68.687 68.868 -0.020 0.000 0.863 87 T HN 0.179 nan 8.240 nan 0.000 0.422 88 K N 0.400 120.788 120.400 -0.020 0.000 2.152 88 K HA -0.010 4.309 4.320 -0.000 0.000 0.206 88 K C 2.205 178.794 176.600 -0.020 0.000 1.048 88 K CA 1.092 57.373 56.287 -0.012 0.000 0.933 88 K CB -0.309 32.194 32.500 0.005 0.000 0.721 88 K HN 0.369 nan 8.250 nan 0.000 0.447 89 I N 1.342 121.891 120.570 -0.036 0.000 2.233 89 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 89 I C 1.526 177.606 176.117 -0.061 0.000 1.093 89 I CA 1.085 62.359 61.300 -0.044 0.000 1.380 89 I CB -0.209 37.753 38.000 -0.065 0.000 1.067 89 I HN 0.082 nan 8.210 nan 0.000 0.413 90 D N 0.748 121.092 120.400 -0.092 0.000 2.354 90 D HA -0.179 4.461 4.640 -0.000 0.000 0.216 90 D C 2.031 178.302 176.300 -0.048 0.000 0.970 90 D CA 0.913 54.866 54.000 -0.080 0.000 0.905 90 D CB -0.132 40.612 40.800 -0.094 0.000 0.903 90 D HN 0.532 nan 8.370 nan 0.000 0.508 91 Q N -0.242 119.536 119.800 -0.037 0.000 2.311 91 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 91 Q C 1.942 177.931 176.000 -0.018 0.000 0.954 91 Q CA 0.813 56.602 55.803 -0.024 0.000 0.885 91 Q CB 0.607 29.334 28.738 -0.018 0.000 0.963 91 Q HN 0.321 nan 8.270 nan 0.000 0.471 92 V N -6.182 113.722 119.914 -0.017 0.000 3.382 92 V HA 0.539 4.659 4.120 -0.000 0.000 0.296 92 V C 0.477 176.566 176.094 -0.008 0.000 1.529 92 V CA 0.294 62.588 62.300 -0.010 0.000 1.048 92 V CB 0.766 32.586 31.823 -0.005 0.000 0.878 92 V HN 0.187 nan 8.190 nan 0.000 0.442 93 G N 0.007 108.798 108.800 -0.015 0.000 3.008 93 G HA2 0.585 4.545 3.960 -0.000 0.000 0.148 93 G HA3 0.585 4.545 3.960 -0.000 0.000 0.148 93 G C -1.525 173.359 174.900 -0.026 0.000 1.184 93 G CA 0.117 45.210 45.100 -0.011 0.000 1.087 93 G HN 0.288 nan 8.290 nan 0.000 0.602 94 E N -0.578 119.606 120.200 -0.026 0.000 2.304 94 E HA 0.570 4.920 4.350 -0.000 0.000 0.277 94 E C -0.914 175.640 176.600 -0.076 0.000 0.898 94 E CA -0.821 55.547 56.400 -0.052 0.000 0.764 94 E CB 2.112 31.796 29.700 -0.026 0.000 1.216 94 E HN 0.740 nan 8.360 nan 0.000 0.419 95 A N 2.946 125.647 122.820 -0.199 0.000 2.301 95 A HA 0.674 4.994 4.320 -0.000 0.000 0.312 95 A C -0.896 176.552 177.584 -0.226 0.000 1.182 95 A CA -0.403 51.380 52.037 -0.423 0.000 0.826 95 A CB 1.039 19.451 19.000 -0.979 0.000 1.134 95 A HN 0.310 nan 8.150 nan 0.000 0.501 96 V N 1.948 121.905 119.914 0.072 0.000 2.808 96 V HA 0.453 4.573 4.120 -0.000 0.000 0.308 96 V C 0.388 176.676 176.094 0.324 0.000 1.099 96 V CA -0.363 62.030 62.300 0.156 0.000 0.920 96 V CB 2.228 34.114 31.823 0.105 0.000 1.014 96 V HN 1.181 nan 8.190 nan 0.000 0.425 97 S N 4.038 119.867 115.700 0.215 0.000 2.564 97 S HA 0.267 4.737 4.470 -0.000 0.000 0.278 97 S C 0.957 175.581 174.600 0.041 0.000 1.333 97 S CA -0.310 57.982 58.200 0.153 0.000 1.048 97 S CB 0.903 64.154 63.200 0.084 0.000 0.900 97 S HN 0.535 nan 8.310 nan 0.000 0.505 98 L N 2.769 123.977 121.223 -0.024 0.000 2.081 98 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 98 L C 2.492 179.243 176.870 -0.200 0.000 1.080 98 L CA 1.895 56.662 54.840 -0.122 0.000 0.754 98 L CB -1.272 40.701 42.059 -0.143 0.000 0.893 98 L HN 0.840 nan 8.230 nan 0.000 0.433 99 E N -1.159 118.960 120.200 -0.134 0.000 2.160 99 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 99 E C 2.210 178.736 176.600 -0.124 0.000 0.991 99 E CA 1.285 57.603 56.400 -0.138 0.000 0.810 99 E CB -0.121 29.531 29.700 -0.080 0.000 0.742 99 E HN 0.593 nan 8.360 nan 0.000 0.466 100 Q N -0.285 119.469 119.800 -0.077 0.000 2.062 100 Q HA 0.011 4.351 4.340 -0.000 0.000 0.196 100 Q C 2.349 178.312 176.000 -0.063 0.000 0.967 100 Q CA 0.980 56.754 55.803 -0.049 0.000 0.832 100 Q CB -0.163 28.572 28.738 -0.007 0.000 0.899 100 Q HN 0.298 nan 8.270 nan 0.000 0.442 101 A N 1.590 124.370 122.820 -0.068 0.000 1.873 101 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 101 A C 2.075 179.572 177.584 -0.145 0.000 1.193 101 A CA 1.467 53.481 52.037 -0.037 0.000 0.629 101 A CB -0.967 18.042 19.000 0.015 0.000 0.826 101 A HN 0.343 nan 8.150 nan 0.000 0.447 102 I N -0.693 119.604 120.570 -0.456 0.000 2.300 102 I HA -0.315 3.855 4.170 -0.000 0.000 0.252 102 I C 2.582 178.568 176.117 -0.218 0.000 1.119 102 I CA 2.049 62.989 61.300 -0.601 0.000 1.384 102 I CB -0.273 37.338 38.000 -0.649 0.000 1.062 102 I HN 0.622 nan 8.210 nan 0.000 0.426 103 E N 0.911 121.032 120.200 -0.132 0.000 2.060 103 E HA -0.146 4.204 4.350 -0.000 0.000 0.189 103 E C 1.664 178.263 176.600 -0.002 0.000 0.974 103 E CA 0.699 57.066 56.400 -0.055 0.000 0.808 103 E CB 0.148 29.819 29.700 -0.049 0.000 0.768 103 E HN 0.426 nan 8.360 nan 0.000 0.453 104 N N 1.141 119.848 118.700 0.012 0.000 2.550 104 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 104 N C 0.080 175.641 175.510 0.084 0.000 1.110 104 N CA 0.662 53.738 53.050 0.042 0.000 0.912 104 N CB 0.096 38.608 38.487 0.041 0.000 0.968 104 N HN 0.092 nan 8.380 nan 0.000 0.448 105 N N -0.323 118.454 118.700 0.128 0.000 2.732 105 N HA 0.116 4.856 4.740 -0.000 0.000 0.230 105 N C -2.462 173.252 175.510 0.339 0.000 1.487 105 N CA -1.149 52.028 53.050 0.212 0.000 0.765 105 N CB 0.841 39.482 38.487 0.256 0.000 1.384 105 N HN -0.152 nan 8.380 nan 0.000 0.530 106 P HA -0.015 nan 4.420 nan 0.000 0.230 106 P C 0.172 177.698 177.300 0.376 0.000 1.158 106 P CA 0.883 64.163 63.100 0.301 0.000 0.769 106 P CB 0.574 32.356 31.700 0.136 0.000 0.807 107 E N -0.314 120.036 120.200 0.249 0.000 2.489 107 E HA 0.232 4.582 4.350 -0.000 0.000 0.193 107 E C 1.261 177.862 176.600 0.002 0.000 1.057 107 E CA 0.286 56.757 56.400 0.118 0.000 0.866 107 E CB -1.021 28.722 29.700 0.072 0.000 0.916 107 E HN 0.171 nan 8.360 nan 0.000 0.500 108 G N 1.795 110.631 108.800 0.060 0.000 2.369 108 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.286 108 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.286 108 G C 0.003 174.733 174.900 -0.283 0.000 0.938 108 G CA 0.648 45.484 45.100 -0.440 0.000 1.271 108 G HN 0.282 nan 8.290 nan 0.000 0.488 109 S N 0.367 116.026 115.700 -0.067 0.000 2.537 109 S HA 0.680 5.150 4.470 -0.000 0.000 0.301 109 S C 0.391 175.026 174.600 0.057 0.000 1.092 109 S CA -0.444 57.728 58.200 -0.047 0.000 1.048 109 S CB 1.458 64.694 63.200 0.059 0.000 1.053 109 S HN 0.814 nan 8.310 nan 0.000 0.501 110 H N -1.329 117.711 119.070 -0.050 0.000 2.756 110 H HA -0.124 4.432 4.556 -0.000 0.000 0.315 110 H C -0.454 174.859 175.328 -0.024 0.000 1.210 110 H CA 0.870 56.901 56.048 -0.028 0.000 1.150 110 H CB -1.668 28.092 29.762 -0.004 0.000 1.463 110 H HN 0.719 nan 8.280 nan 0.000 0.427 111 V N 0.559 120.468 119.914 -0.009 0.000 2.604 111 V HA 0.664 4.784 4.120 -0.000 0.000 0.305 111 V C -0.152 175.919 176.094 -0.038 0.000 1.043 111 V CA -1.003 61.287 62.300 -0.017 0.000 0.888 111 V CB 2.535 34.301 31.823 -0.095 0.000 0.995 111 V HN 0.358 nan 8.190 nan 0.000 0.429 112 R N 4.732 125.232 120.500 0.000 0.000 2.343 112 R HA 0.665 5.005 4.340 -0.000 0.000 0.320 112 R C -1.536 174.762 176.300 -0.003 0.000 0.956 112 R CA -0.351 55.746 56.100 -0.005 0.000 0.836 112 R CB 1.577 31.893 30.300 0.026 0.000 1.151 112 R HN 0.665 nan 8.270 nan 0.000 0.450 113 V N 6.694 126.591 119.914 -0.029 0.000 2.432 113 V HA 0.325 4.445 4.120 -0.000 0.000 0.271 113 V C 0.069 176.152 176.094 -0.018 0.000 1.046 113 V CA -0.336 61.951 62.300 -0.022 0.000 0.945 113 V CB 0.898 32.696 31.823 -0.041 0.000 0.992 113 V HN 0.612 nan 8.190 nan 0.000 0.471 114 I N 6.406 126.980 120.570 0.006 0.000 2.509 114 I HA 0.663 4.833 4.170 -0.000 0.000 0.293 114 I C 0.105 176.229 176.117 0.012 0.000 1.020 114 I CA -0.474 60.834 61.300 0.013 0.000 1.088 114 I CB 1.927 39.962 38.000 0.058 0.000 1.267 114 I HN 0.793 nan 8.210 nan 0.000 0.430 115 R N 0.000 120.503 120.500 0.006 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.106 56.100 0.010 0.000 0.921 115 R CB 0.000 30.300 30.300 0.000 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535