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 1vq8_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 0.000 174.601 174.600 0.002 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 -0.001 0.000 0.593 2 K N 1.358 121.762 120.400 0.007 0.000 2.380 2 K HA 0.353 4.673 4.320 -0.000 0.000 0.267 2 K C 0.868 177.470 176.600 0.004 0.000 0.990 2 K CA 0.210 56.502 56.287 0.008 0.000 0.946 2 K CB 0.762 33.275 32.500 0.020 0.000 0.937 2 K HN 0.242 nan 8.250 nan 0.000 0.491 3 T N 0.301 114.856 114.554 0.002 0.000 3.000 3 T HA -0.032 4.318 4.350 -0.000 0.000 0.248 3 T C 0.378 175.080 174.700 0.003 0.000 1.034 3 T CA 0.050 62.151 62.100 0.001 0.000 1.060 3 T CB 0.053 68.919 68.868 -0.003 0.000 0.983 3 T HN 0.438 nan 8.240 nan 0.000 0.482 4 N N 2.340 121.044 118.700 0.006 0.000 2.420 4 N HA 0.145 4.885 4.740 -0.000 0.000 0.262 4 N C -2.083 173.432 175.510 0.008 0.000 1.144 4 N CA -1.801 51.253 53.050 0.008 0.000 0.952 4 N CB 1.678 40.172 38.487 0.011 0.000 1.081 4 N HN 0.039 nan 8.380 nan 0.000 0.480 5 P HA -0.102 nan 4.420 nan 0.000 0.216 5 P C 0.915 178.217 177.300 0.002 0.000 1.150 5 P CA 1.380 64.482 63.100 0.003 0.000 0.837 5 P CB 0.327 32.028 31.700 0.002 0.000 0.786 6 R N -1.130 119.371 120.500 0.003 0.000 2.090 6 R HA -0.024 4.316 4.340 -0.000 0.000 0.228 6 R C 2.173 178.473 176.300 0.000 0.000 1.110 6 R CA 0.815 56.915 56.100 0.001 0.000 0.973 6 R CB -1.287 29.015 30.300 0.003 0.000 0.869 6 R HN 0.182 nan 8.270 nan 0.000 0.440 7 L N 1.010 122.238 121.223 0.008 0.000 2.083 7 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 7 L C 1.972 178.849 176.870 0.010 0.000 1.083 7 L CA 1.719 56.568 54.840 0.015 0.000 0.752 7 L CB -0.315 41.764 42.059 0.034 0.000 0.899 7 L HN -0.024 nan 8.230 nan 0.000 0.433 8 S N -0.966 114.739 115.700 0.009 0.000 2.355 8 S HA -0.142 4.327 4.470 -0.000 0.000 0.222 8 S C 1.979 176.577 174.600 -0.003 0.000 1.031 8 S CA 1.381 59.585 58.200 0.006 0.000 0.993 8 S CB -0.297 62.907 63.200 0.006 0.000 0.859 8 S HN 0.561 nan 8.310 nan 0.000 0.453 9 S N 1.860 117.555 115.700 -0.007 0.000 2.359 9 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 9 S C 1.851 176.434 174.600 -0.027 0.000 1.035 9 S CA 1.156 59.346 58.200 -0.016 0.000 1.018 9 S CB -0.587 62.603 63.200 -0.016 0.000 0.876 9 S HN 0.369 nan 8.310 nan 0.000 0.448 10 L N 2.089 123.294 121.223 -0.030 0.000 2.013 10 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 10 L C 1.915 178.754 176.870 -0.051 0.000 1.073 10 L CA 1.678 56.488 54.840 -0.050 0.000 0.753 10 L CB -0.664 41.368 42.059 -0.044 0.000 0.890 10 L HN 0.314 nan 8.230 nan 0.000 0.432 11 I N -0.567 119.987 120.570 -0.027 0.000 2.286 11 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 11 I C 2.561 178.670 176.117 -0.015 0.000 1.115 11 I CA 1.087 62.377 61.300 -0.016 0.000 1.392 11 I CB -0.624 37.377 38.000 0.001 0.000 1.065 11 I HN 0.407 nan 8.210 nan 0.000 0.418 12 A N 0.676 123.487 122.820 -0.016 0.000 1.873 12 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 12 A C 1.932 179.501 177.584 -0.025 0.000 1.186 12 A CA 2.020 54.049 52.037 -0.014 0.000 0.616 12 A CB -0.568 18.425 19.000 -0.012 0.000 0.823 12 A HN 0.323 nan 8.150 nan 0.000 0.442 13 D N 0.026 120.399 120.400 -0.046 0.000 2.144 13 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 13 D C 1.863 178.105 176.300 -0.095 0.000 0.984 13 D CA 0.828 54.785 54.000 -0.071 0.000 0.834 13 D CB -0.404 40.340 40.800 -0.094 0.000 0.955 13 D HN 0.415 nan 8.370 nan 0.000 0.465 14 L N 0.355 121.519 121.223 -0.097 0.000 2.131 14 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 14 L C 2.226 179.113 176.870 0.029 0.000 1.092 14 L CA 1.217 56.007 54.840 -0.084 0.000 0.759 14 L CB -0.070 41.968 42.059 -0.035 0.000 0.903 14 L HN 0.005 nan 8.230 nan 0.000 0.435 15 K N -1.418 118.995 120.400 0.022 0.000 2.116 15 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 15 K C 2.349 178.974 176.600 0.043 0.000 1.052 15 K CA 1.049 57.363 56.287 0.045 0.000 0.952 15 K CB -0.054 32.462 32.500 0.027 0.000 0.729 15 K HN 0.057 nan 8.250 nan 0.000 0.446 16 S N 0.873 116.583 115.700 0.017 0.000 2.356 16 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 16 S C 2.069 176.691 174.600 0.037 0.000 1.032 16 S CA 1.348 59.558 58.200 0.017 0.000 1.005 16 S CB -0.193 63.005 63.200 -0.004 0.000 0.867 16 S HN 0.392 nan 8.310 nan 0.000 0.449 17 A N 1.088 123.929 122.820 0.034 0.000 1.902 17 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 17 A C 2.364 180.070 177.584 0.202 0.000 1.181 17 A CA 1.881 53.973 52.037 0.092 0.000 0.623 17 A CB -1.183 17.814 19.000 -0.005 0.000 0.818 17 A HN 0.681 nan 8.150 nan 0.000 0.443 18 A N -0.475 122.476 122.820 0.219 0.000 2.014 18 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 18 A C 2.161 179.803 177.584 0.097 0.000 1.163 18 A CA 1.272 53.423 52.037 0.190 0.000 0.652 18 A CB -0.322 18.787 19.000 0.181 0.000 0.808 18 A HN 0.547 nan 8.150 nan 0.000 0.449 19 R N -0.591 119.954 120.500 0.076 0.000 2.276 19 R HA 0.130 4.470 4.340 -0.000 0.000 0.196 19 R C 0.879 177.204 176.300 0.042 0.000 0.961 19 R CA 0.972 57.100 56.100 0.047 0.000 1.024 19 R CB 0.123 30.444 30.300 0.036 0.000 0.940 19 R HN 0.379 nan 8.270 nan 0.000 0.480 20 S N -0.607 115.125 115.700 0.054 0.000 2.629 20 S HA 0.252 4.721 4.470 -0.000 0.000 0.236 20 S C -0.361 174.271 174.600 0.053 0.000 1.010 20 S CA -0.329 57.898 58.200 0.045 0.000 0.981 20 S CB 1.034 64.257 63.200 0.038 0.000 0.919 20 S HN 0.008 nan 8.310 nan 0.000 0.514 21 S N -0.125 115.617 115.700 0.069 0.000 2.607 21 S HA 0.508 4.978 4.470 -0.000 0.000 0.273 21 S C 0.374 175.000 174.600 0.044 0.000 1.148 21 S CA -0.843 57.398 58.200 0.069 0.000 0.833 21 S CB 1.425 64.693 63.200 0.113 0.000 1.130 21 S HN 0.250 nan 8.310 nan 0.000 0.470 22 G N 0.731 109.543 108.800 0.020 0.000 3.266 22 G HA2 0.431 4.391 3.960 -0.000 0.000 0.238 22 G HA3 0.431 4.391 3.960 -0.000 0.000 0.238 22 G C 0.285 175.146 174.900 -0.064 0.000 1.076 22 G CA -0.011 45.078 45.100 -0.018 0.000 1.804 22 G HN 0.820 nan 8.290 nan 0.000 0.600 23 G N -1.127 107.632 108.800 -0.068 0.000 2.760 23 G HA2 0.545 4.505 3.960 -0.000 0.000 0.285 23 G HA3 0.545 4.505 3.960 -0.000 0.000 0.285 23 G C 0.338 175.138 174.900 -0.165 0.000 1.496 23 G CA 0.263 45.245 45.100 -0.197 0.000 1.026 23 G HN 0.393 nan 8.290 nan 0.000 0.536 24 A N 2.005 124.721 122.820 -0.174 0.000 2.238 24 A HA 0.297 4.617 4.320 -0.000 0.000 0.210 24 A C 2.271 179.773 177.584 -0.137 0.000 1.179 24 A CA 1.293 53.264 52.037 -0.110 0.000 0.827 24 A CB -0.131 18.817 19.000 -0.088 0.000 0.856 24 A HN 1.198 nan 8.150 nan 0.000 0.488 25 V N -3.309 116.429 119.914 -0.292 0.000 2.270 25 V HA -0.272 3.848 4.120 -0.000 0.000 0.245 25 V C 2.164 178.210 176.094 -0.079 0.000 1.043 25 V CA 1.473 63.593 62.300 -0.300 0.000 1.014 25 V CB -1.829 29.636 31.823 -0.597 0.000 0.645 25 V HN 0.715 nan 8.190 nan 0.000 0.447 26 W N 1.516 122.805 121.300 -0.018 0.000 2.302 26 W HA -0.108 4.552 4.660 -0.000 0.000 0.320 26 W C 2.763 179.270 176.519 -0.020 0.000 1.241 26 W CA 0.817 58.152 57.345 -0.017 0.000 1.264 26 W CB -0.971 28.482 29.460 -0.011 0.000 1.154 26 W HN 0.374 nan 8.180 nan 0.000 0.483 27 G N -0.337 108.593 108.800 0.217 0.000 2.422 27 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 27 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 27 G C 0.877 175.819 174.900 0.070 0.000 1.146 27 G CA 1.555 46.723 45.100 0.114 0.000 0.769 27 G HN 0.275 nan 8.290 nan 0.000 0.547 28 D N -0.268 120.161 120.400 0.049 0.000 2.097 28 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 28 D C 2.598 178.916 176.300 0.029 0.000 0.989 28 D CA 0.936 54.947 54.000 0.017 0.000 0.827 28 D CB -0.064 40.725 40.800 -0.017 0.000 0.966 28 D HN 0.113 nan 8.370 nan 0.000 0.456 29 V N 0.522 120.478 119.914 0.070 0.000 2.407 29 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 29 V C 2.428 178.539 176.094 0.028 0.000 1.055 29 V CA 1.644 63.982 62.300 0.063 0.000 1.049 29 V CB -0.716 31.205 31.823 0.164 0.000 0.662 29 V HN 0.336 nan 8.190 nan 0.000 0.455 30 A N -0.474 122.380 122.820 0.056 0.000 1.902 30 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 30 A C 2.175 179.767 177.584 0.013 0.000 1.181 30 A CA 1.862 53.916 52.037 0.029 0.000 0.623 30 A CB -0.434 18.594 19.000 0.047 0.000 0.818 30 A HN 0.611 nan 8.150 nan 0.000 0.443 31 E N -1.061 119.149 120.200 0.017 0.000 2.110 31 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 31 E C 2.284 178.887 176.600 0.005 0.000 0.988 31 E CA 1.175 57.583 56.400 0.013 0.000 0.804 31 E CB -0.090 29.617 29.700 0.012 0.000 0.745 31 E HN 0.431 nan 8.360 nan 0.000 0.458 32 R N 1.169 121.658 120.500 -0.019 0.000 2.115 32 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 32 R C 1.897 178.131 176.300 -0.109 0.000 1.100 32 R CA 1.037 57.110 56.100 -0.045 0.000 0.980 32 R CB -0.427 29.831 30.300 -0.070 0.000 0.875 32 R HN 0.170 nan 8.270 nan 0.000 0.445 33 L N 0.034 121.163 121.223 -0.156 0.000 2.376 33 L HA 0.034 4.374 4.340 -0.000 0.000 0.219 33 L C 1.718 178.645 176.870 0.096 0.000 1.133 33 L CA 1.005 55.712 54.840 -0.221 0.000 0.816 33 L CB -0.283 41.681 42.059 -0.158 0.000 0.933 33 L HN 0.273 nan 8.230 nan 0.000 0.449 34 E N 0.005 120.248 120.200 0.071 0.000 2.427 34 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 34 E C 0.469 177.135 176.600 0.110 0.000 1.028 34 E CA 0.198 56.648 56.400 0.083 0.000 0.864 34 E CB 0.376 30.103 29.700 0.045 0.000 0.813 34 E HN 0.383 nan 8.360 nan 0.000 0.514 35 K N 1.222 121.714 120.400 0.152 0.000 2.138 35 K HA 0.180 4.500 4.320 -0.000 0.000 0.251 35 K C -2.513 174.168 176.600 0.137 0.000 1.015 35 K CA -1.872 54.495 56.287 0.133 0.000 0.917 35 K CB 0.226 32.803 32.500 0.127 0.000 1.021 35 K HN -0.198 nan 8.250 nan 0.000 0.485 36 P HA -0.010 nan 4.420 nan 0.000 0.265 36 P C 0.077 177.229 177.300 -0.247 0.000 1.187 36 P CA 0.309 63.365 63.100 -0.073 0.000 0.766 36 P CB 0.482 32.157 31.700 -0.040 0.000 0.820 37 R N 2.701 122.955 120.500 -0.409 0.000 2.133 37 R HA -0.251 4.089 4.340 -0.000 0.000 0.247 37 R C 2.218 178.326 176.300 -0.320 0.000 1.151 37 R CA 1.943 57.669 56.100 -0.622 0.000 0.971 37 R CB -0.353 29.747 30.300 -0.335 0.000 0.866 37 R HN 0.572 nan 8.270 nan 0.000 0.447 38 R N 0.145 120.553 120.500 -0.153 0.000 2.193 38 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 38 R C 1.882 178.174 176.300 -0.013 0.000 1.110 38 R CA 1.810 57.872 56.100 -0.063 0.000 0.988 38 R CB -0.666 29.610 30.300 -0.040 0.000 0.871 38 R HN 0.226 nan 8.270 nan 0.000 0.458 39 T N -2.392 112.169 114.554 0.012 0.000 3.054 39 T HA -0.013 4.337 4.350 -0.000 0.000 0.259 39 T C 0.686 175.481 174.700 0.159 0.000 1.092 39 T CA -0.075 62.072 62.100 0.078 0.000 1.121 39 T CB -0.511 68.410 68.868 0.089 0.000 0.912 39 T HN 0.358 nan 8.240 nan 0.000 0.489 40 H N 1.665 120.731 119.070 -0.006 0.000 2.998 40 H HA 0.368 4.924 4.556 -0.000 0.000 0.353 40 H C 0.768 176.090 175.328 -0.011 0.000 1.099 40 H CA -0.344 55.699 56.048 -0.010 0.000 1.393 40 H CB 0.383 30.137 29.762 -0.014 0.000 1.343 40 H HN 0.499 nan 8.280 nan 0.000 0.609 41 A N 2.859 125.727 122.820 0.080 0.000 2.425 41 A HA 0.117 4.437 4.320 -0.000 0.000 0.249 41 A C 0.004 177.605 177.584 0.028 0.000 1.084 41 A CA -0.295 51.763 52.037 0.034 0.000 0.781 41 A CB 0.223 19.223 19.000 -0.000 0.000 1.019 41 A HN 0.815 nan 8.150 nan 0.000 0.490 42 E N 1.714 121.927 120.200 0.023 0.000 2.580 42 E HA 0.406 4.756 4.350 -0.000 0.000 0.248 42 E C -1.477 175.132 176.600 0.015 0.000 1.018 42 E CA -0.394 56.015 56.400 0.014 0.000 0.775 42 E CB 1.604 31.316 29.700 0.019 0.000 1.378 42 E HN 0.379 nan 8.360 nan 0.000 0.401 43 V N 2.251 122.170 119.914 0.008 0.000 2.513 43 V HA 0.335 4.455 4.120 -0.000 0.000 0.299 43 V C 0.291 176.400 176.094 0.025 0.000 1.035 43 V CA -1.061 61.251 62.300 0.021 0.000 0.889 43 V CB 1.608 33.447 31.823 0.026 0.000 0.988 43 V HN 0.541 nan 8.190 nan 0.000 0.440 44 N N 2.229 120.946 118.700 0.029 0.000 2.476 44 N HA 0.447 5.187 4.740 -0.000 0.000 0.275 44 N C 1.106 176.635 175.510 0.033 0.000 1.190 44 N CA -0.589 52.479 53.050 0.030 0.000 0.977 44 N CB 2.081 40.582 38.487 0.023 0.000 1.200 44 N HN 0.520 nan 8.380 nan 0.000 0.515 45 L N 0.684 121.928 121.223 0.035 0.000 2.042 45 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 45 L C 2.390 179.266 176.870 0.010 0.000 1.076 45 L CA 1.437 56.297 54.840 0.033 0.000 0.749 45 L CB -0.839 41.240 42.059 0.033 0.000 0.893 45 L HN 0.701 nan 8.230 nan 0.000 0.432 46 G N -0.129 108.670 108.800 -0.002 0.000 2.507 46 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.221 46 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.221 46 G C 1.793 176.659 174.900 -0.056 0.000 1.119 46 G CA 1.014 46.098 45.100 -0.027 0.000 0.751 46 G HN 0.322 nan 8.290 nan 0.000 0.574 47 R N -0.180 120.305 120.500 -0.026 0.000 2.119 47 R HA 0.170 4.510 4.340 -0.000 0.000 0.222 47 R C 2.506 178.799 176.300 -0.011 0.000 1.088 47 R CA 0.526 56.609 56.100 -0.028 0.000 0.984 47 R CB -0.196 30.141 30.300 0.062 0.000 0.884 47 R HN 0.443 nan 8.270 nan 0.000 0.447 48 I N 0.656 121.238 120.570 0.021 0.000 2.252 48 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 48 I C 2.269 178.392 176.117 0.010 0.000 1.102 48 I CA 1.114 62.443 61.300 0.047 0.000 1.385 48 I CB -0.255 37.781 38.000 0.059 0.000 1.064 48 I HN 0.186 nan 8.210 nan 0.000 0.414 49 E N 1.583 121.767 120.200 -0.025 0.000 2.110 49 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 49 E C 2.231 178.773 176.600 -0.098 0.000 0.988 49 E CA 1.457 57.831 56.400 -0.043 0.000 0.804 49 E CB -0.185 29.488 29.700 -0.044 0.000 0.745 49 E HN 0.262 nan 8.360 nan 0.000 0.458 50 R N -1.482 118.889 120.500 -0.216 0.000 2.119 50 R HA -0.047 4.293 4.340 -0.000 0.000 0.222 50 R C 1.024 177.072 176.300 -0.421 0.000 1.088 50 R CA 1.232 57.081 56.100 -0.418 0.000 0.984 50 R CB -0.008 29.847 30.300 -0.742 0.000 0.884 50 R HN 0.346 nan 8.270 nan 0.000 0.447 51 Y N -1.170 119.138 120.300 0.013 0.000 2.527 51 Y HA 0.439 4.989 4.550 -0.000 0.000 0.247 51 Y C 0.375 176.283 175.900 0.014 0.000 1.138 51 Y CA -0.700 57.407 58.100 0.012 0.000 1.228 51 Y CB 1.012 39.478 38.460 0.009 0.000 1.252 51 Y HN 0.045 nan 8.280 nan 0.000 0.531 52 A N 1.540 124.434 122.820 0.124 0.000 2.279 52 A HA 0.658 4.978 4.320 -0.000 0.000 0.303 52 A C -0.323 177.300 177.584 0.065 0.000 1.108 52 A CA -0.412 51.679 52.037 0.090 0.000 0.830 52 A CB 0.681 19.723 19.000 0.070 0.000 1.106 52 A HN 0.373 nan 8.150 nan 0.000 0.493 53 Q N 0.573 120.407 119.800 0.057 0.000 2.379 53 Q HA 0.533 4.873 4.340 -0.000 0.000 0.278 53 Q C -1.140 174.882 176.000 0.036 0.000 1.068 53 Q CA -0.743 55.085 55.803 0.042 0.000 0.816 53 Q CB 1.358 30.122 28.738 0.043 0.000 1.387 53 Q HN 0.683 nan 8.270 nan 0.000 0.413 54 E N 1.146 121.360 120.200 0.025 0.000 2.418 54 E HA -0.061 4.289 4.350 -0.000 0.000 0.261 54 E C -0.446 176.162 176.600 0.012 0.000 1.070 54 E CA 0.604 57.015 56.400 0.018 0.000 0.931 54 E CB 0.318 30.024 29.700 0.010 0.000 0.954 54 E HN 0.713 nan 8.360 nan 0.000 0.439 55 D N 0.803 121.207 120.400 0.008 0.000 3.059 55 D HA -0.214 4.426 4.640 -0.000 0.000 0.213 55 D C -0.295 176.007 176.300 0.004 0.000 1.144 55 D CA 1.264 55.259 54.000 -0.008 0.000 0.975 55 D CB -0.639 40.138 40.800 -0.037 0.000 1.125 55 D HN 0.538 nan 8.370 nan 0.000 0.412 56 E N 0.755 120.976 120.200 0.036 0.000 2.141 56 E HA 0.259 4.609 4.350 -0.000 0.000 0.259 56 E C -0.805 175.837 176.600 0.070 0.000 0.883 56 E CA -0.303 56.136 56.400 0.065 0.000 0.744 56 E CB 0.854 30.593 29.700 0.065 0.000 1.150 56 E HN -0.168 nan 8.360 nan 0.000 0.420 57 T N 3.179 117.784 114.554 0.085 0.000 2.829 57 T HA 0.044 4.394 4.350 -0.000 0.000 0.293 57 T C 0.116 174.871 174.700 0.092 0.000 0.970 57 T CA -0.151 62.007 62.100 0.097 0.000 1.168 57 T CB 0.448 69.393 68.868 0.128 0.000 0.911 57 T HN 0.209 nan 8.240 nan 0.000 0.535 58 V N 5.494 125.466 119.914 0.097 0.000 2.488 58 V HA 0.196 4.316 4.120 -0.000 0.000 0.277 58 V C 0.334 176.491 176.094 0.106 0.000 1.046 58 V CA -0.350 62.005 62.300 0.091 0.000 0.986 58 V CB 1.197 33.076 31.823 0.094 0.000 0.989 58 V HN 0.627 nan 8.190 nan 0.000 0.475 59 V N 6.294 126.261 119.914 0.088 0.000 2.409 59 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 59 V C -0.172 175.956 176.094 0.057 0.000 1.020 59 V CA -0.511 61.853 62.300 0.105 0.000 0.848 59 V CB 2.003 33.914 31.823 0.147 0.000 0.990 59 V HN 0.591 nan 8.190 nan 0.000 0.430 60 V N 8.237 128.167 119.914 0.026 0.000 2.328 60 V HA 0.334 4.454 4.120 -0.000 0.000 0.278 60 V C -1.731 174.335 176.094 -0.047 0.000 1.021 60 V CA -1.473 60.814 62.300 -0.022 0.000 0.838 60 V CB 1.972 33.753 31.823 -0.071 0.000 0.999 60 V HN 0.770 nan 8.190 nan 0.000 0.447 61 P HA 0.251 nan 4.420 nan 0.000 0.228 61 P C 0.409 177.624 177.300 -0.141 0.000 1.748 61 P CA 0.629 63.678 63.100 -0.085 0.000 0.909 61 P CB 0.507 32.163 31.700 -0.075 0.000 1.882 62 G N -0.021 108.710 108.800 -0.115 0.000 2.637 62 G HA2 0.226 4.186 3.960 -0.000 0.000 0.112 62 G HA3 0.226 4.186 3.960 -0.000 0.000 0.112 62 G C -1.645 173.188 174.900 -0.112 0.000 1.181 62 G CA -0.436 44.615 45.100 -0.081 0.000 1.150 62 G HN 0.225 nan 8.290 nan 0.000 0.561 63 K N 0.003 120.348 120.400 -0.091 0.000 2.316 63 K HA 0.685 5.005 4.320 -0.000 0.000 0.251 63 K C -1.271 175.247 176.600 -0.136 0.000 0.934 63 K CA -0.571 55.628 56.287 -0.147 0.000 0.802 63 K CB 2.435 34.894 32.500 -0.068 0.000 1.171 63 K HN 0.270 nan 8.250 nan 0.000 0.426 64 V N 5.429 125.218 119.914 -0.207 0.000 2.394 64 V HA 0.374 4.494 4.120 -0.000 0.000 0.282 64 V C -0.045 176.065 176.094 0.027 0.000 1.031 64 V CA -0.734 61.521 62.300 -0.075 0.000 0.881 64 V CB 1.041 32.839 31.823 -0.042 0.000 0.982 64 V HN 0.670 nan 8.190 nan 0.000 0.451 65 L N 3.069 124.315 121.223 0.038 0.000 2.332 65 L HA 0.610 4.950 4.340 -0.000 0.000 0.269 65 L C 1.451 178.356 176.870 0.057 0.000 1.016 65 L CA -0.543 54.327 54.840 0.049 0.000 0.809 65 L CB 1.442 43.520 42.059 0.031 0.000 1.280 65 L HN 0.722 nan 8.230 nan 0.000 0.447 66 G N -0.038 108.793 108.800 0.052 0.000 3.181 66 G HA2 0.026 3.986 3.960 -0.000 0.000 0.219 66 G HA3 0.026 3.986 3.960 -0.000 0.000 0.219 66 G C 0.398 175.317 174.900 0.030 0.000 1.182 66 G CA -0.060 45.067 45.100 0.045 0.000 0.791 66 G HN 0.440 nan 8.290 nan 0.000 0.537 67 S N 0.064 115.780 115.700 0.026 0.000 2.565 67 S HA 0.612 5.082 4.470 -0.000 0.000 0.276 67 S C 0.776 175.384 174.600 0.014 0.000 1.326 67 S CA 0.570 58.780 58.200 0.018 0.000 1.045 67 S CB 1.083 64.292 63.200 0.015 0.000 0.918 67 S HN 1.258 nan 8.310 nan 0.000 0.505 68 G N 0.957 109.762 108.800 0.008 0.000 2.631 68 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.504 68 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.504 68 G C -1.332 173.569 174.900 0.003 0.000 1.306 68 G CA -0.673 44.428 45.100 0.002 0.000 0.897 68 G HN 0.886 nan 8.290 nan 0.000 0.520 69 V N 0.473 120.385 119.914 -0.003 0.000 2.444 69 V HA 0.648 4.768 4.120 -0.000 0.000 0.294 69 V C -0.138 175.954 176.094 -0.004 0.000 1.022 69 V CA -0.586 61.712 62.300 -0.002 0.000 0.850 69 V CB 1.412 33.231 31.823 -0.006 0.000 0.992 69 V HN 1.080 nan 8.190 nan 0.000 0.426 70 L N 4.921 126.146 121.223 0.003 0.000 2.296 70 L HA 0.522 4.862 4.340 -0.000 0.000 0.286 70 L C 0.614 177.485 176.870 0.003 0.000 1.023 70 L CA 0.786 55.629 54.840 0.005 0.000 0.812 70 L CB 1.613 43.683 42.059 0.018 0.000 1.223 70 L HN 0.731 nan 8.230 nan 0.000 0.421 71 Q N 2.587 122.386 119.800 -0.001 0.000 2.477 71 Q HA 0.217 4.557 4.340 -0.000 0.000 0.252 71 Q C -0.154 175.848 176.000 0.002 0.000 0.869 71 Q CA -0.115 55.688 55.803 -0.001 0.000 0.969 71 Q CB 0.552 29.288 28.738 -0.005 0.000 1.144 71 Q HN 0.567 nan 8.270 nan 0.000 0.577 72 K N 2.178 122.580 120.400 0.004 0.000 2.469 72 K HA -0.053 4.267 4.320 -0.000 0.000 0.274 72 K C -0.287 176.320 176.600 0.011 0.000 0.983 72 K CA 0.260 56.552 56.287 0.008 0.000 0.974 72 K CB 0.264 32.771 32.500 0.012 0.000 0.913 72 K HN -0.044 nan 8.250 nan 0.000 0.493 73 D N 3.123 123.529 120.400 0.010 0.000 2.631 73 D HA 0.110 4.750 4.640 -0.000 0.000 0.227 73 D C -0.652 175.658 176.300 0.017 0.000 1.146 73 D CA -0.521 53.485 54.000 0.010 0.000 1.009 73 D CB -0.095 40.708 40.800 0.005 0.000 1.057 73 D HN 0.268 nan 8.370 nan 0.000 0.509 74 V N -0.295 119.634 119.914 0.025 0.000 2.994 74 V HA 0.690 4.810 4.120 -0.000 0.000 0.318 74 V C 0.364 176.485 176.094 0.044 0.000 1.085 74 V CA -0.817 61.505 62.300 0.037 0.000 0.998 74 V CB 1.750 33.602 31.823 0.047 0.000 1.063 74 V HN 0.165 nan 8.190 nan 0.000 0.447 75 T N 2.388 116.975 114.554 0.056 0.000 2.743 75 T HA 0.569 4.919 4.350 -0.000 0.000 0.292 75 T C -0.311 174.452 174.700 0.105 0.000 0.972 75 T CA -0.176 61.965 62.100 0.068 0.000 0.967 75 T CB 1.003 69.910 68.868 0.066 0.000 0.926 75 T HN 0.655 nan 8.240 nan 0.000 0.459 76 V N 3.206 123.204 119.914 0.139 0.000 2.394 76 V HA 0.714 4.834 4.120 -0.000 0.000 0.282 76 V C 0.255 176.529 176.094 0.301 0.000 1.031 76 V CA -0.916 61.510 62.300 0.211 0.000 0.881 76 V CB 1.199 33.183 31.823 0.268 0.000 0.982 76 V HN 1.014 nan 8.190 nan 0.000 0.451 77 A N 4.327 127.287 122.820 0.233 0.000 2.287 77 A HA 0.963 5.283 4.320 -0.000 0.000 0.317 77 A C -0.052 177.592 177.584 0.101 0.000 1.220 77 A CA -0.051 52.125 52.037 0.231 0.000 0.835 77 A CB 1.176 20.293 19.000 0.194 0.000 1.180 77 A HN 1.369 nan 8.150 nan 0.000 0.500 78 A N 1.668 124.478 122.820 -0.017 0.000 2.593 78 A HA 0.636 4.956 4.320 -0.000 0.000 0.290 78 A C 0.576 178.006 177.584 -0.256 0.000 1.126 78 A CA -0.124 51.731 52.037 -0.303 0.000 0.695 78 A CB 0.226 18.760 19.000 -0.776 0.000 1.290 78 A HN 1.102 nan 8.150 nan 0.000 0.414 79 V N 0.081 119.861 119.914 -0.222 0.000 2.515 79 V HA 0.065 4.185 4.120 -0.000 0.000 0.250 79 V C 0.604 176.624 176.094 -0.123 0.000 1.058 79 V CA 2.462 64.688 62.300 -0.124 0.000 1.064 79 V CB -0.714 31.057 31.823 -0.087 0.000 0.675 79 V HN 0.896 nan 8.190 nan 0.000 0.461 80 D N -2.539 117.691 120.400 -0.282 0.000 2.683 80 D HA 0.414 5.054 4.640 -0.000 0.000 0.246 80 D C -1.704 174.353 176.300 -0.404 0.000 1.238 80 D CA -0.563 53.332 54.000 -0.174 0.000 0.759 80 D CB 1.508 42.291 40.800 -0.029 0.000 1.349 80 D HN -0.069 nan 8.370 nan 0.000 0.426 81 F N 0.470 120.430 119.950 0.017 0.000 2.577 81 F HA 0.533 5.060 4.527 -0.000 0.000 0.318 81 F C 0.962 176.771 175.800 0.014 0.000 1.065 81 F CA -0.850 57.160 58.000 0.017 0.000 0.929 81 F CB 1.769 40.777 39.000 0.014 0.000 1.237 81 F HN 0.202 nan 8.300 nan 0.000 0.468 82 S N 0.031 115.848 115.700 0.194 0.000 2.624 82 S HA 0.428 4.898 4.470 -0.000 0.000 0.263 82 S C 1.210 175.881 174.600 0.118 0.000 1.287 82 S CA -0.204 58.067 58.200 0.118 0.000 0.990 82 S CB 1.084 64.332 63.200 0.079 0.000 0.950 82 S HN 0.932 nan 8.310 nan 0.000 0.561 83 G N 0.500 109.343 108.800 0.072 0.000 2.446 83 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 83 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 83 G C 1.249 176.172 174.900 0.038 0.000 1.168 83 G CA 1.290 46.419 45.100 0.048 0.000 0.771 83 G HN 0.728 nan 8.290 nan 0.000 0.551 84 T N 1.542 116.121 114.554 0.041 0.000 2.777 84 T HA 0.057 4.407 4.350 -0.000 0.000 0.266 84 T C 2.822 177.549 174.700 0.044 0.000 1.040 84 T CA 1.462 63.582 62.100 0.033 0.000 1.141 84 T CB -0.386 68.500 68.868 0.031 0.000 0.868 84 T HN 0.388 nan 8.240 nan 0.000 0.444 85 A N 1.590 124.457 122.820 0.078 0.000 1.859 85 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 85 A C 2.176 179.813 177.584 0.088 0.000 1.198 85 A CA 2.171 54.277 52.037 0.115 0.000 0.629 85 A CB -0.821 18.296 19.000 0.196 0.000 0.830 85 A HN 0.618 nan 8.150 nan 0.000 0.446 86 E N -1.187 119.045 120.200 0.054 0.000 2.209 86 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 86 E C 1.898 178.442 176.600 -0.094 0.000 0.993 86 E CA 1.576 57.898 56.400 -0.130 0.000 0.819 86 E CB -0.134 29.452 29.700 -0.190 0.000 0.745 86 E HN 0.587 nan 8.360 nan 0.000 0.477 87 T N 0.475 115.008 114.554 -0.035 0.000 2.732 87 T HA -0.073 4.277 4.350 -0.000 0.000 0.261 87 T C 1.633 176.321 174.700 -0.020 0.000 1.040 87 T CA 1.253 63.336 62.100 -0.029 0.000 1.145 87 T CB -0.054 68.808 68.868 -0.011 0.000 0.866 87 T HN 0.149 nan 8.240 nan 0.000 0.427 88 K N 0.625 121.023 120.400 -0.002 0.000 2.103 88 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 88 K C 2.194 178.794 176.600 -0.000 0.000 1.048 88 K CA 1.128 57.417 56.287 0.003 0.000 0.930 88 K CB -0.310 32.200 32.500 0.016 0.000 0.716 88 K HN 0.352 nan 8.250 nan 0.000 0.444 89 I N 1.270 121.839 120.570 -0.002 0.000 2.202 89 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 89 I C 1.678 177.776 176.117 -0.031 0.000 1.091 89 I CA 1.122 62.419 61.300 -0.006 0.000 1.368 89 I CB -0.245 37.757 38.000 0.003 0.000 1.058 89 I HN 0.098 nan 8.210 nan 0.000 0.410 90 D N 0.586 120.950 120.400 -0.060 0.000 2.218 90 D HA -0.173 4.467 4.640 -0.000 0.000 0.204 90 D C 2.228 178.507 176.300 -0.035 0.000 0.976 90 D CA 0.983 54.948 54.000 -0.060 0.000 0.853 90 D CB -0.110 40.645 40.800 -0.076 0.000 0.939 90 D HN 0.453 nan 8.370 nan 0.000 0.481 91 Q N -0.101 119.684 119.800 -0.025 0.000 1.993 91 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 91 Q C 2.243 178.237 176.000 -0.012 0.000 0.984 91 Q CA 1.602 57.395 55.803 -0.016 0.000 0.837 91 Q CB 0.049 28.781 28.738 -0.011 0.000 0.902 91 Q HN 0.340 nan 8.270 nan 0.000 0.423 92 V N -4.234 115.675 119.914 -0.008 0.000 3.647 92 V HA 0.418 4.538 4.120 -0.000 0.000 0.279 92 V C 0.647 176.740 176.094 -0.002 0.000 1.314 92 V CA 0.696 62.994 62.300 -0.004 0.000 1.125 92 V CB 0.406 32.229 31.823 0.000 0.000 0.907 92 V HN 0.323 nan 8.190 nan 0.000 0.434 93 G N -0.142 108.655 108.800 -0.005 0.000 3.008 93 G HA2 0.543 4.503 3.960 -0.000 0.000 0.148 93 G HA3 0.543 4.503 3.960 -0.000 0.000 0.148 93 G C -1.381 173.511 174.900 -0.013 0.000 1.184 93 G CA 0.059 45.158 45.100 -0.002 0.000 1.087 93 G HN 0.325 nan 8.290 nan 0.000 0.602 94 E N -0.761 119.433 120.200 -0.011 0.000 2.321 94 E HA 0.582 4.932 4.350 -0.000 0.000 0.278 94 E C -1.199 175.371 176.600 -0.051 0.000 0.902 94 E CA -0.886 55.493 56.400 -0.035 0.000 0.758 94 E CB 2.173 31.860 29.700 -0.020 0.000 1.213 94 E HN 0.756 nan 8.360 nan 0.000 0.426 95 A N 3.188 125.916 122.820 -0.154 0.000 2.271 95 A HA 0.665 4.985 4.320 -0.000 0.000 0.317 95 A C -1.111 176.304 177.584 -0.281 0.000 1.245 95 A CA -0.476 51.360 52.037 -0.334 0.000 0.857 95 A CB 1.192 19.742 19.000 -0.751 0.000 1.175 95 A HN 0.318 nan 8.150 nan 0.000 0.512 96 V N 2.103 121.992 119.914 -0.041 0.000 2.962 96 V HA 0.576 4.696 4.120 -0.000 0.000 0.313 96 V C 0.479 176.730 176.094 0.263 0.000 1.099 96 V CA -0.205 62.131 62.300 0.061 0.000 0.971 96 V CB 2.616 34.479 31.823 0.067 0.000 1.028 96 V HN 1.180 nan 8.190 nan 0.000 0.430 97 S N 3.628 119.435 115.700 0.179 0.000 2.592 97 S HA 0.274 4.743 4.470 -0.000 0.000 0.271 97 S C 0.736 175.383 174.600 0.078 0.000 1.326 97 S CA -0.330 57.981 58.200 0.186 0.000 1.024 97 S CB 1.080 64.345 63.200 0.107 0.000 0.921 97 S HN 0.562 nan 8.310 nan 0.000 0.527 98 L N 1.375 122.614 121.223 0.027 0.000 2.353 98 L HA 0.025 4.365 4.340 -0.000 0.000 0.220 98 L C 2.089 178.861 176.870 -0.164 0.000 1.133 98 L CA 1.649 56.447 54.840 -0.071 0.000 0.798 98 L CB -1.084 40.925 42.059 -0.083 0.000 0.922 98 L HN 0.810 nan 8.230 nan 0.000 0.445 99 E N -1.395 118.747 120.200 -0.097 0.000 2.112 99 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 99 E C 2.146 178.681 176.600 -0.108 0.000 0.979 99 E CA 0.791 57.121 56.400 -0.117 0.000 0.814 99 E CB -0.088 29.574 29.700 -0.065 0.000 0.762 99 E HN 0.551 nan 8.360 nan 0.000 0.460 100 Q N 0.258 120.024 119.800 -0.057 0.000 2.049 100 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 100 Q C 2.323 178.297 176.000 -0.042 0.000 0.971 100 Q CA 1.232 57.015 55.803 -0.034 0.000 0.833 100 Q CB -0.248 28.490 28.738 -0.000 0.000 0.896 100 Q HN 0.279 nan 8.270 nan 0.000 0.434 101 A N 1.457 124.254 122.820 -0.038 0.000 1.892 101 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 101 A C 2.086 179.611 177.584 -0.099 0.000 1.188 101 A CA 1.477 53.516 52.037 0.003 0.000 0.631 101 A CB -0.885 18.156 19.000 0.067 0.000 0.822 101 A HN 0.342 nan 8.150 nan 0.000 0.447 102 I N -0.850 119.478 120.570 -0.402 0.000 2.423 102 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 102 I C 2.513 178.509 176.117 -0.202 0.000 1.151 102 I CA 1.830 62.783 61.300 -0.577 0.000 1.421 102 I CB -0.236 37.356 38.000 -0.679 0.000 1.079 102 I HN 0.559 nan 8.210 nan 0.000 0.431 103 E N 0.703 120.834 120.200 -0.115 0.000 2.190 103 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 103 E C 1.628 178.234 176.600 0.010 0.000 0.978 103 E CA 0.514 56.888 56.400 -0.044 0.000 0.839 103 E CB 0.257 29.932 29.700 -0.042 0.000 0.787 103 E HN 0.438 nan 8.360 nan 0.000 0.473 104 N N 0.810 119.528 118.700 0.031 0.000 2.424 104 N HA -0.066 4.674 4.740 -0.000 0.000 0.178 104 N C 0.214 175.787 175.510 0.105 0.000 1.060 104 N CA 0.531 53.617 53.050 0.060 0.000 0.901 104 N CB 0.312 38.834 38.487 0.059 0.000 0.979 104 N HN 0.041 nan 8.380 nan 0.000 0.451 105 N N 0.270 119.068 118.700 0.163 0.000 2.673 105 N HA 0.158 4.898 4.740 -0.000 0.000 0.265 105 N C -2.235 173.513 175.510 0.397 0.000 1.709 105 N CA -1.443 51.755 53.050 0.247 0.000 0.792 105 N CB 0.848 39.504 38.487 0.281 0.000 1.286 105 N HN -0.138 nan 8.380 nan 0.000 0.506 106 P HA -0.118 nan 4.420 nan 0.000 0.219 106 P C 0.307 177.849 177.300 0.404 0.000 1.146 106 P CA 1.192 64.497 63.100 0.342 0.000 0.808 106 P CB 0.547 32.339 31.700 0.152 0.000 0.779 107 E N -0.451 119.887 120.200 0.228 0.000 2.427 107 E HA 0.180 4.530 4.350 -0.000 0.000 0.196 107 E C 1.366 177.940 176.600 -0.044 0.000 1.028 107 E CA 0.592 57.045 56.400 0.089 0.000 0.864 107 E CB -1.159 28.570 29.700 0.047 0.000 0.813 107 E HN 0.241 nan 8.360 nan 0.000 0.514 108 G N 1.634 110.428 108.800 -0.009 0.000 2.372 108 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.297 108 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.297 108 G C 0.087 174.787 174.900 -0.334 0.000 1.005 108 G CA 0.555 45.366 45.100 -0.481 0.000 1.173 108 G HN 0.337 nan 8.290 nan 0.000 0.511 109 S N 0.024 115.645 115.700 -0.132 0.000 2.651 109 S HA 0.665 5.135 4.470 -0.000 0.000 0.291 109 S C 0.418 174.981 174.600 -0.062 0.000 1.141 109 S CA -0.355 57.747 58.200 -0.162 0.000 1.027 109 S CB 1.211 64.343 63.200 -0.113 0.000 1.043 109 S HN 0.905 nan 8.310 nan 0.000 0.530 110 H N -1.360 117.674 119.070 -0.060 0.000 2.604 110 H HA -0.106 4.450 4.556 0.000 0.000 0.324 110 H C -0.669 174.639 175.328 -0.035 0.000 1.068 110 H CA 0.820 56.846 56.048 -0.036 0.000 1.091 110 H CB -1.641 28.114 29.762 -0.011 0.000 1.611 110 H HN 0.675 nan 8.280 nan 0.000 0.387 111 V N 1.425 121.335 119.914 -0.007 0.000 2.932 111 V HA 0.599 4.719 4.120 -0.000 0.000 0.307 111 V C -0.699 175.372 176.094 -0.038 0.000 1.147 111 V CA -0.949 61.341 62.300 -0.017 0.000 0.951 111 V CB 2.747 34.519 31.823 -0.086 0.000 1.031 111 V HN 0.529 nan 8.190 nan 0.000 0.426 112 R N 4.455 124.954 120.500 -0.002 0.000 2.439 112 R HA 0.733 5.073 4.340 -0.000 0.000 0.310 112 R C -1.629 174.673 176.300 0.002 0.000 0.955 112 R CA -0.481 55.615 56.100 -0.006 0.000 0.853 112 R CB 2.011 32.323 30.300 0.019 0.000 1.171 112 R HN 0.638 nan 8.270 nan 0.000 0.449 113 V N 6.293 126.195 119.914 -0.020 0.000 2.555 113 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 113 V C 0.231 176.324 176.094 -0.002 0.000 1.044 113 V CA -0.100 62.194 62.300 -0.010 0.000 1.026 113 V CB 1.141 32.947 31.823 -0.029 0.000 0.981 113 V HN 0.592 nan 8.190 nan 0.000 0.480 114 I N 5.948 126.528 120.570 0.018 0.000 2.498 114 I HA 0.634 4.804 4.170 -0.000 0.000 0.290 114 I C -0.011 176.121 176.117 0.025 0.000 1.032 114 I CA -0.486 60.834 61.300 0.034 0.000 1.073 114 I CB 1.973 40.018 38.000 0.075 0.000 1.251 114 I HN 0.807 nan 8.210 nan 0.000 0.426 115 R N 0.000 120.515 120.500 0.025 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.112 56.100 0.021 0.000 0.921 115 R CB 0.000 30.303 30.300 0.006 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535