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 3ccr_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 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N 1.538 121.940 120.400 0.004 0.000 2.355 2 K HA 0.322 4.641 4.320 -0.000 0.000 0.270 2 K C 0.987 177.589 176.600 0.003 0.000 1.003 2 K CA -0.194 56.096 56.287 0.005 0.000 0.957 2 K CB 0.986 33.498 32.500 0.019 0.000 0.939 2 K HN 0.700 nan 8.250 nan 0.000 0.482 3 T N 0.301 114.856 114.554 0.002 0.000 2.990 3 T HA -0.032 4.318 4.350 -0.000 0.000 0.250 3 T C 0.359 175.061 174.700 0.003 0.000 1.041 3 T CA -0.004 62.096 62.100 0.001 0.000 1.010 3 T CB 0.038 68.905 68.868 -0.002 0.000 1.003 3 T HN 0.422 nan 8.240 nan 0.000 0.499 4 N N 2.313 121.016 118.700 0.006 0.000 2.405 4 N HA 0.165 4.905 4.740 -0.000 0.000 0.260 4 N C -2.051 173.463 175.510 0.007 0.000 1.152 4 N CA -1.726 51.329 53.050 0.008 0.000 0.948 4 N CB 1.712 40.206 38.487 0.012 0.000 1.111 4 N HN 0.096 nan 8.380 nan 0.000 0.485 5 P HA -0.092 nan 4.420 nan 0.000 0.215 5 P C 0.949 178.249 177.300 -0.000 0.000 1.153 5 P CA 1.418 64.519 63.100 0.002 0.000 0.853 5 P CB 0.341 32.041 31.700 0.001 0.000 0.788 6 R N -1.137 119.363 120.500 0.000 0.000 2.092 6 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 6 R C 2.193 178.489 176.300 -0.005 0.000 1.119 6 R CA 0.902 57.000 56.100 -0.004 0.000 0.970 6 R CB -1.234 29.065 30.300 -0.001 0.000 0.864 6 R HN 0.175 nan 8.270 nan 0.000 0.440 7 L N 0.583 121.807 121.223 0.002 0.000 2.056 7 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 7 L C 2.251 179.124 176.870 0.005 0.000 1.078 7 L CA 1.756 56.599 54.840 0.006 0.000 0.749 7 L CB -0.700 41.374 42.059 0.025 0.000 0.901 7 L HN -0.007 nan 8.230 nan 0.000 0.433 8 S N -1.466 114.238 115.700 0.006 0.000 2.370 8 S HA -0.224 4.245 4.470 -0.000 0.000 0.226 8 S C 2.224 176.822 174.600 -0.003 0.000 1.033 8 S CA 1.718 59.921 58.200 0.005 0.000 1.011 8 S CB -0.488 62.715 63.200 0.004 0.000 0.852 8 S HN 0.681 nan 8.310 nan 0.000 0.457 9 S N 0.447 116.142 115.700 -0.008 0.000 2.357 9 S HA -0.020 4.450 4.470 -0.000 0.000 0.221 9 S C 1.810 176.394 174.600 -0.027 0.000 1.031 9 S CA 1.118 59.309 58.200 -0.016 0.000 0.982 9 S CB -0.627 62.563 63.200 -0.017 0.000 0.853 9 S HN 0.475 nan 8.310 nan 0.000 0.458 10 L N 2.146 123.350 121.223 -0.032 0.000 2.051 10 L HA -0.103 4.237 4.340 -0.000 0.000 0.214 10 L C 1.926 178.765 176.870 -0.052 0.000 1.076 10 L CA 1.883 56.691 54.840 -0.053 0.000 0.758 10 L CB -0.733 41.295 42.059 -0.053 0.000 0.890 10 L HN 0.440 nan 8.230 nan 0.000 0.433 11 I N -0.556 119.997 120.570 -0.028 0.000 2.252 11 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 11 I C 2.596 178.706 176.117 -0.011 0.000 1.102 11 I CA 1.142 62.433 61.300 -0.015 0.000 1.385 11 I CB -0.726 37.275 38.000 0.002 0.000 1.064 11 I HN 0.396 nan 8.210 nan 0.000 0.414 12 A N 0.629 123.441 122.820 -0.012 0.000 1.933 12 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 12 A C 1.910 179.483 177.584 -0.018 0.000 1.175 12 A CA 1.987 54.018 52.037 -0.009 0.000 0.628 12 A CB -0.516 18.479 19.000 -0.009 0.000 0.814 12 A HN 0.353 nan 8.150 nan 0.000 0.444 13 D N 0.136 120.514 120.400 -0.038 0.000 2.097 13 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 13 D C 1.900 178.158 176.300 -0.070 0.000 0.984 13 D CA 0.937 54.902 54.000 -0.059 0.000 0.826 13 D CB -0.480 40.269 40.800 -0.085 0.000 0.973 13 D HN 0.424 nan 8.370 nan 0.000 0.460 14 L N 0.599 121.775 121.223 -0.078 0.000 2.129 14 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 14 L C 2.316 179.216 176.870 0.049 0.000 1.087 14 L CA 1.252 56.062 54.840 -0.050 0.000 0.757 14 L CB -0.181 41.873 42.059 -0.008 0.000 0.896 14 L HN 0.016 nan 8.230 nan 0.000 0.434 15 K N -1.041 119.377 120.400 0.030 0.000 2.007 15 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 15 K C 2.384 179.011 176.600 0.045 0.000 1.047 15 K CA 1.445 57.759 56.287 0.044 0.000 0.937 15 K CB -0.325 32.190 32.500 0.026 0.000 0.718 15 K HN 0.063 nan 8.250 nan 0.000 0.438 16 S N 0.700 116.414 115.700 0.023 0.000 2.374 16 S HA -0.230 4.240 4.470 -0.000 0.000 0.227 16 S C 2.034 176.659 174.600 0.043 0.000 1.037 16 S CA 1.481 59.694 58.200 0.022 0.000 1.024 16 S CB -0.286 62.916 63.200 0.004 0.000 0.861 16 S HN 0.395 nan 8.310 nan 0.000 0.456 17 A N 1.466 124.316 122.820 0.051 0.000 1.845 17 A HA 0.124 4.444 4.320 -0.000 0.000 0.215 17 A C 2.508 180.199 177.584 0.179 0.000 1.195 17 A CA 2.076 54.179 52.037 0.111 0.000 0.616 17 A CB -1.564 17.489 19.000 0.087 0.000 0.832 17 A HN 0.798 nan 8.150 nan 0.000 0.443 18 A N -0.430 122.512 122.820 0.203 0.000 1.948 18 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 18 A C 2.264 179.898 177.584 0.084 0.000 1.177 18 A CA 1.830 53.961 52.037 0.157 0.000 0.636 18 A CB -0.423 18.663 19.000 0.143 0.000 0.815 18 A HN 0.602 nan 8.150 nan 0.000 0.449 19 R N -0.882 119.660 120.500 0.069 0.000 2.066 19 R HA 0.041 4.381 4.340 -0.000 0.000 0.224 19 R C 2.537 178.861 176.300 0.040 0.000 1.122 19 R CA 1.320 57.446 56.100 0.043 0.000 0.974 19 R CB -0.317 30.003 30.300 0.034 0.000 0.871 19 R HN 0.476 nan 8.270 nan 0.000 0.435 20 S N 0.581 116.308 115.700 0.046 0.000 2.325 20 S HA -0.003 4.467 4.470 -0.000 0.000 0.213 20 S C 1.152 175.779 174.600 0.045 0.000 1.031 20 S CA 0.668 58.891 58.200 0.039 0.000 0.984 20 S CB -0.060 63.161 63.200 0.036 0.000 0.939 20 S HN 0.169 nan 8.310 nan 0.000 0.438 21 S N 0.538 116.276 115.700 0.064 0.000 2.632 21 S HA 0.352 4.822 4.470 -0.000 0.000 0.254 21 S C 1.305 175.937 174.600 0.054 0.000 1.291 21 S CA -0.043 58.197 58.200 0.067 0.000 0.974 21 S CB -0.063 63.199 63.200 0.104 0.000 1.016 21 S HN 0.553 nan 8.310 nan 0.000 0.579 22 G N -0.064 108.760 108.800 0.041 0.000 3.332 22 G HA2 0.403 4.363 3.960 -0.000 0.000 0.242 22 G HA3 0.403 4.363 3.960 -0.000 0.000 0.242 22 G C 0.495 175.386 174.900 -0.015 0.000 1.276 22 G CA -0.188 44.918 45.100 0.009 0.000 0.988 22 G HN 0.729 nan 8.290 nan 0.000 0.517 23 G N -1.613 107.197 108.800 0.017 0.000 2.544 23 G HA2 0.476 4.436 3.960 -0.000 0.000 0.242 23 G HA3 0.476 4.436 3.960 -0.000 0.000 0.242 23 G C 0.650 175.509 174.900 -0.068 0.000 1.247 23 G CA 0.391 45.465 45.100 -0.043 0.000 0.840 23 G HN 0.614 nan 8.290 nan 0.000 0.578 24 A N 0.247 122.972 122.820 -0.158 0.000 2.189 24 A HA 0.276 4.596 4.320 -0.000 0.000 0.177 24 A C 1.906 179.406 177.584 -0.140 0.000 1.745 24 A CA 1.111 53.080 52.037 -0.114 0.000 1.284 24 A CB -0.046 18.885 19.000 -0.115 0.000 1.508 24 A HN 1.298 nan 8.150 nan 0.000 0.440 25 V N -3.949 115.794 119.914 -0.286 0.000 2.725 25 V HA -0.015 4.104 4.120 -0.000 0.000 0.247 25 V C 2.033 178.075 176.094 -0.085 0.000 1.058 25 V CA 1.120 63.248 62.300 -0.287 0.000 1.080 25 V CB -1.476 30.027 31.823 -0.533 0.000 0.713 25 V HN 0.627 nan 8.190 nan 0.000 0.465 26 W N 1.740 123.029 121.300 -0.019 0.000 2.374 26 W HA 0.110 4.770 4.660 -0.000 0.000 0.288 26 W C 2.504 179.011 176.519 -0.021 0.000 1.218 26 W CA 0.456 57.789 57.345 -0.019 0.000 1.245 26 W CB -0.334 29.119 29.460 -0.012 0.000 1.126 26 W HN 0.375 nan 8.180 nan 0.000 0.545 27 G N -0.597 108.318 108.800 0.192 0.000 2.551 27 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.216 27 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.216 27 G C 0.833 175.771 174.900 0.063 0.000 1.137 27 G CA 1.103 46.265 45.100 0.104 0.000 0.798 27 G HN 0.177 nan 8.290 nan 0.000 0.536 28 D N -0.252 120.174 120.400 0.044 0.000 2.162 28 D HA -0.048 4.592 4.640 -0.000 0.000 0.203 28 D C 2.606 178.922 176.300 0.027 0.000 0.967 28 D CA 0.483 54.491 54.000 0.014 0.000 0.840 28 D CB 0.163 40.949 40.800 -0.024 0.000 0.972 28 D HN 0.091 nan 8.370 nan 0.000 0.482 29 V N 0.722 120.677 119.914 0.069 0.000 2.307 29 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 29 V C 2.523 178.633 176.094 0.027 0.000 1.045 29 V CA 1.673 64.010 62.300 0.061 0.000 1.024 29 V CB -0.855 31.064 31.823 0.159 0.000 0.651 29 V HN 0.292 nan 8.190 nan 0.000 0.449 30 A N -0.280 122.574 122.820 0.057 0.000 1.917 30 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 30 A C 2.160 179.757 177.584 0.022 0.000 1.182 30 A CA 2.173 54.229 52.037 0.032 0.000 0.633 30 A CB -0.565 18.463 19.000 0.047 0.000 0.819 30 A HN 0.638 nan 8.150 nan 0.000 0.448 31 E N -1.213 119.003 120.200 0.026 0.000 2.118 31 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 31 E C 2.278 178.895 176.600 0.028 0.000 0.992 31 E CA 1.352 57.767 56.400 0.025 0.000 0.804 31 E CB -0.126 29.585 29.700 0.019 0.000 0.741 31 E HN 0.464 nan 8.360 nan 0.000 0.458 32 R N 1.151 121.656 120.500 0.009 0.000 2.148 32 R HA -0.028 4.312 4.340 -0.000 0.000 0.223 32 R C 1.942 178.243 176.300 0.002 0.000 1.088 32 R CA 0.938 57.042 56.100 0.007 0.000 0.985 32 R CB -0.367 29.911 30.300 -0.036 0.000 0.880 32 R HN 0.170 nan 8.270 nan 0.000 0.451 33 L N 0.044 121.228 121.223 -0.065 0.000 2.156 33 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 33 L C 1.917 178.918 176.870 0.218 0.000 1.095 33 L CA 1.248 56.044 54.840 -0.073 0.000 0.770 33 L CB -0.364 41.633 42.059 -0.104 0.000 0.914 33 L HN 0.265 nan 8.230 nan 0.000 0.439 34 E N 0.233 120.505 120.200 0.119 0.000 2.268 34 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 34 E C 0.524 177.186 176.600 0.104 0.000 0.995 34 E CA 0.511 56.968 56.400 0.095 0.000 0.836 34 E CB 0.154 29.886 29.700 0.053 0.000 0.763 34 E HN 0.433 nan 8.360 nan 0.000 0.491 35 K N 1.328 121.815 120.400 0.145 0.000 2.180 35 K HA 0.147 4.467 4.320 -0.000 0.000 0.251 35 K C -2.476 174.133 176.600 0.015 0.000 1.014 35 K CA -1.823 54.520 56.287 0.093 0.000 0.913 35 K CB -0.003 32.560 32.500 0.105 0.000 1.008 35 K HN -0.205 nan 8.250 nan 0.000 0.490 36 P HA -0.058 nan 4.420 nan 0.000 0.264 36 P C 0.046 177.111 177.300 -0.393 0.000 1.179 36 P CA 0.486 63.488 63.100 -0.163 0.000 0.763 36 P CB 0.430 32.077 31.700 -0.089 0.000 0.806 37 R N 3.023 123.232 120.500 -0.485 0.000 2.117 37 R HA -0.230 4.110 4.340 -0.000 0.000 0.243 37 R C 2.156 178.266 176.300 -0.317 0.000 1.143 37 R CA 1.791 57.512 56.100 -0.632 0.000 0.968 37 R CB -0.408 29.717 30.300 -0.291 0.000 0.863 37 R HN 0.574 nan 8.270 nan 0.000 0.444 38 R N 0.354 120.750 120.500 -0.172 0.000 2.237 38 R HA -0.048 4.292 4.340 -0.000 0.000 0.219 38 R C 1.617 177.897 176.300 -0.033 0.000 1.080 38 R CA 1.708 57.763 56.100 -0.074 0.000 0.995 38 R CB -0.491 29.778 30.300 -0.052 0.000 0.875 38 R HN 0.186 nan 8.270 nan 0.000 0.462 39 T N -2.881 111.652 114.554 -0.034 0.000 3.086 39 T HA 0.082 4.432 4.350 -0.000 0.000 0.250 39 T C 0.440 175.227 174.700 0.144 0.000 1.074 39 T CA -0.337 61.788 62.100 0.042 0.000 0.988 39 T CB -0.315 68.581 68.868 0.046 0.000 0.988 39 T HN 0.332 nan 8.240 nan 0.000 0.530 40 H N 0.985 120.048 119.070 -0.013 0.000 2.671 40 H HA 0.545 5.101 4.556 -0.000 0.000 0.372 40 H C 0.544 175.860 175.328 -0.019 0.000 1.227 40 H CA -0.723 55.315 56.048 -0.016 0.000 1.426 40 H CB 0.792 30.543 29.762 -0.019 0.000 1.480 40 H HN 0.407 nan 8.280 nan 0.000 0.611 41 A N 1.889 124.753 122.820 0.074 0.000 2.450 41 A HA 0.106 4.426 4.320 -0.000 0.000 0.255 41 A C -0.128 177.466 177.584 0.016 0.000 1.096 41 A CA -0.307 51.742 52.037 0.019 0.000 0.778 41 A CB 0.082 19.067 19.000 -0.024 0.000 1.031 41 A HN 0.789 nan 8.150 nan 0.000 0.494 42 E N 2.196 122.405 120.200 0.015 0.000 2.593 42 E HA 0.371 4.721 4.350 -0.000 0.000 0.232 42 E C -1.355 175.252 176.600 0.012 0.000 1.026 42 E CA -0.360 56.047 56.400 0.012 0.000 0.772 42 E CB 1.448 31.159 29.700 0.019 0.000 1.310 42 E HN 0.393 nan 8.360 nan 0.000 0.413 43 V N 2.662 122.578 119.914 0.004 0.000 2.394 43 V HA 0.246 4.366 4.120 -0.000 0.000 0.282 43 V C 0.483 176.597 176.094 0.033 0.000 1.031 43 V CA -0.948 61.363 62.300 0.018 0.000 0.881 43 V CB 1.185 33.015 31.823 0.011 0.000 0.982 43 V HN 0.530 nan 8.190 nan 0.000 0.451 44 N N 2.589 121.315 118.700 0.043 0.000 2.405 44 N HA 0.441 5.181 4.740 -0.000 0.000 0.269 44 N C 0.986 176.533 175.510 0.062 0.000 1.249 44 N CA -0.559 52.521 53.050 0.051 0.000 0.974 44 N CB 1.566 40.080 38.487 0.044 0.000 1.204 44 N HN 0.481 nan 8.380 nan 0.000 0.565 45 L N 0.281 121.540 121.223 0.060 0.000 2.209 45 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 45 L C 2.308 179.210 176.870 0.053 0.000 1.094 45 L CA 0.660 55.537 54.840 0.062 0.000 0.790 45 L CB -0.628 41.464 42.059 0.056 0.000 0.932 45 L HN 0.649 nan 8.230 nan 0.000 0.447 46 G N 0.105 108.932 108.800 0.045 0.000 2.440 46 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 46 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 46 G C 1.752 176.679 174.900 0.045 0.000 1.154 46 G CA 0.587 45.707 45.100 0.033 0.000 0.767 46 G HN 0.250 nan 8.290 nan 0.000 0.552 47 R N -0.089 120.461 120.500 0.083 0.000 2.148 47 R HA 0.134 4.474 4.340 -0.000 0.000 0.223 47 R C 2.405 178.812 176.300 0.178 0.000 1.088 47 R CA 0.634 56.828 56.100 0.157 0.000 0.985 47 R CB -0.209 30.189 30.300 0.163 0.000 0.880 47 R HN 0.442 nan 8.270 nan 0.000 0.451 48 I N 0.128 120.767 120.570 0.114 0.000 2.406 48 I HA -0.154 4.016 4.170 -0.000 0.000 0.249 48 I C 2.150 178.314 176.117 0.079 0.000 1.122 48 I CA 0.917 62.282 61.300 0.109 0.000 1.431 48 I CB -0.163 37.893 38.000 0.093 0.000 1.087 48 I HN 0.176 nan 8.210 nan 0.000 0.424 49 E N 1.458 121.685 120.200 0.045 0.000 2.150 49 E HA -0.217 4.132 4.350 -0.000 0.000 0.193 49 E C 2.247 178.827 176.600 -0.033 0.000 0.985 49 E CA 1.176 57.583 56.400 0.011 0.000 0.814 49 E CB -0.065 29.637 29.700 0.002 0.000 0.752 49 E HN 0.210 nan 8.360 nan 0.000 0.466 50 R N -1.382 119.071 120.500 -0.078 0.000 2.093 50 R HA -0.059 4.281 4.340 -0.000 0.000 0.224 50 R C 1.027 177.105 176.300 -0.370 0.000 1.101 50 R CA 1.329 57.262 56.100 -0.279 0.000 0.979 50 R CB -0.012 30.016 30.300 -0.453 0.000 0.877 50 R HN 0.307 nan 8.270 nan 0.000 0.441 51 Y N -1.124 119.184 120.300 0.013 0.000 2.481 51 Y HA 0.430 4.980 4.550 -0.000 0.000 0.247 51 Y C 0.387 176.295 175.900 0.014 0.000 1.151 51 Y CA -0.361 57.746 58.100 0.012 0.000 1.238 51 Y CB 0.865 39.331 38.460 0.009 0.000 1.179 51 Y HN 0.038 nan 8.280 nan 0.000 0.524 52 A N 1.340 124.241 122.820 0.135 0.000 2.293 52 A HA 0.635 4.955 4.320 -0.000 0.000 0.302 52 A C -0.274 177.348 177.584 0.064 0.000 1.119 52 A CA -0.468 51.626 52.037 0.096 0.000 0.823 52 A CB 0.532 19.583 19.000 0.085 0.000 1.097 52 A HN 0.373 nan 8.150 nan 0.000 0.491 53 Q N 1.060 120.895 119.800 0.058 0.000 2.372 53 Q HA 0.517 4.857 4.340 -0.000 0.000 0.273 53 Q C -1.082 174.942 176.000 0.039 0.000 1.078 53 Q CA -0.740 55.089 55.803 0.043 0.000 0.806 53 Q CB 1.426 30.189 28.738 0.042 0.000 1.332 53 Q HN 0.684 nan 8.270 nan 0.000 0.435 54 E N 1.651 121.868 120.200 0.028 0.000 2.437 54 E HA -0.069 4.281 4.350 -0.000 0.000 0.263 54 E C -0.668 175.944 176.600 0.020 0.000 1.030 54 E CA 0.479 56.893 56.400 0.023 0.000 0.934 54 E CB 0.219 29.928 29.700 0.014 0.000 0.943 54 E HN 0.659 nan 8.360 nan 0.000 0.444 55 D N 2.219 122.629 120.400 0.016 0.000 2.716 55 D HA -0.189 4.451 4.640 -0.000 0.000 0.239 55 D C -0.495 175.818 176.300 0.021 0.000 1.125 55 D CA 1.253 55.253 54.000 0.000 0.000 0.681 55 D CB -0.849 39.934 40.800 -0.028 0.000 1.070 55 D HN 0.578 nan 8.370 nan 0.000 0.432 56 E N 0.272 120.503 120.200 0.051 0.000 2.639 56 E HA 0.068 4.418 4.350 -0.000 0.000 0.378 56 E C -0.931 175.715 176.600 0.077 0.000 1.002 56 E CA -0.294 56.155 56.400 0.082 0.000 0.747 56 E CB 0.467 30.214 29.700 0.079 0.000 1.571 56 E HN -0.066 nan 8.360 nan 0.000 0.382 57 T N 1.989 116.596 114.554 0.089 0.000 2.819 57 T HA -0.013 4.337 4.350 -0.000 0.000 0.282 57 T C 0.332 175.088 174.700 0.094 0.000 1.013 57 T CA 0.266 62.427 62.100 0.101 0.000 1.159 57 T CB 0.397 69.346 68.868 0.134 0.000 1.007 57 T HN 0.170 nan 8.240 nan 0.000 0.514 58 V N 5.226 125.200 119.914 0.100 0.000 2.432 58 V HA 0.232 4.352 4.120 -0.000 0.000 0.271 58 V C 0.359 176.514 176.094 0.102 0.000 1.046 58 V CA -0.536 61.817 62.300 0.089 0.000 0.945 58 V CB 1.349 33.227 31.823 0.092 0.000 0.992 58 V HN 0.661 nan 8.190 nan 0.000 0.471 59 V N 6.344 126.305 119.914 0.079 0.000 2.357 59 V HA 0.351 4.471 4.120 -0.000 0.000 0.284 59 V C -0.120 175.997 176.094 0.039 0.000 1.018 59 V CA -0.441 61.915 62.300 0.095 0.000 0.841 59 V CB 1.864 33.771 31.823 0.140 0.000 0.991 59 V HN 0.626 nan 8.190 nan 0.000 0.437 60 V N 8.412 128.330 119.914 0.007 0.000 2.328 60 V HA 0.332 4.452 4.120 -0.000 0.000 0.278 60 V C -1.669 174.382 176.094 -0.072 0.000 1.021 60 V CA -1.488 60.786 62.300 -0.044 0.000 0.838 60 V CB 1.874 33.644 31.823 -0.088 0.000 0.999 60 V HN 0.749 nan 8.190 nan 0.000 0.447 61 P HA 0.249 nan 4.420 nan 0.000 0.237 61 P C 0.448 177.632 177.300 -0.193 0.000 1.723 61 P CA 0.622 63.652 63.100 -0.116 0.000 0.882 61 P CB 0.530 32.174 31.700 -0.094 0.000 1.810 62 G N -0.164 108.538 108.800 -0.163 0.000 2.725 62 G HA2 0.191 4.151 3.960 -0.000 0.000 0.098 62 G HA3 0.191 4.151 3.960 -0.000 0.000 0.098 62 G C -1.582 173.237 174.900 -0.135 0.000 1.188 62 G CA -0.378 44.642 45.100 -0.133 0.000 1.237 62 G HN 0.217 nan 8.290 nan 0.000 0.596 63 K N -0.167 120.173 120.400 -0.099 0.000 2.328 63 K HA 0.703 5.023 4.320 -0.000 0.000 0.246 63 K C -1.376 175.151 176.600 -0.121 0.000 0.955 63 K CA -0.583 55.623 56.287 -0.134 0.000 0.817 63 K CB 2.497 34.963 32.500 -0.056 0.000 1.208 63 K HN 0.263 nan 8.250 nan 0.000 0.432 64 V N 5.108 124.927 119.914 -0.158 0.000 2.398 64 V HA 0.385 4.505 4.120 -0.000 0.000 0.286 64 V C -0.026 176.100 176.094 0.055 0.000 1.026 64 V CA -0.787 61.489 62.300 -0.040 0.000 0.868 64 V CB 1.107 32.927 31.823 -0.004 0.000 0.982 64 V HN 0.673 nan 8.190 nan 0.000 0.443 65 L N 3.106 124.362 121.223 0.056 0.000 2.397 65 L HA 0.720 5.060 4.340 -0.000 0.000 0.266 65 L C 1.260 178.173 176.870 0.072 0.000 1.040 65 L CA -0.534 54.343 54.840 0.062 0.000 0.800 65 L CB 1.096 43.179 42.059 0.041 0.000 1.324 65 L HN 0.721 nan 8.230 nan 0.000 0.469 66 G N -0.354 108.481 108.800 0.059 0.000 4.098 66 G HA2 0.215 4.175 3.960 -0.000 0.000 0.300 66 G HA3 0.215 4.175 3.960 -0.000 0.000 0.300 66 G C -0.033 174.891 174.900 0.040 0.000 1.187 66 G CA -0.029 45.103 45.100 0.054 0.000 0.964 66 G HN 0.374 nan 8.290 nan 0.000 0.559 67 S N -0.028 115.695 115.700 0.038 0.000 2.586 67 S HA 0.727 5.197 4.470 -0.000 0.000 0.274 67 S C 0.788 175.406 174.600 0.030 0.000 1.281 67 S CA 0.665 58.883 58.200 0.030 0.000 1.035 67 S CB 1.277 64.494 63.200 0.028 0.000 0.962 67 S HN 1.428 nan 8.310 nan 0.000 0.512 68 G N 1.017 109.831 108.800 0.024 0.000 2.728 68 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.294 68 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.294 68 G C -1.083 173.829 174.900 0.020 0.000 1.342 68 G CA -0.563 44.549 45.100 0.020 0.000 0.866 68 G HN 0.900 nan 8.290 nan 0.000 0.534 69 V N 0.213 120.136 119.914 0.015 0.000 2.513 69 V HA 0.760 4.879 4.120 -0.000 0.000 0.299 69 V C 0.121 176.224 176.094 0.015 0.000 1.035 69 V CA -0.555 61.753 62.300 0.013 0.000 0.889 69 V CB 1.521 33.348 31.823 0.007 0.000 0.988 69 V HN 1.183 nan 8.190 nan 0.000 0.440 70 L N 3.714 124.948 121.223 0.017 0.000 2.362 70 L HA 0.547 4.887 4.340 -0.000 0.000 0.275 70 L C 0.283 177.161 176.870 0.013 0.000 0.998 70 L CA 0.625 55.477 54.840 0.020 0.000 0.820 70 L CB 1.945 44.023 42.059 0.031 0.000 1.270 70 L HN 0.743 nan 8.230 nan 0.000 0.415 71 Q N 2.162 121.968 119.800 0.010 0.000 2.384 71 Q HA 0.251 4.591 4.340 -0.000 0.000 0.264 71 Q C -0.336 175.668 176.000 0.008 0.000 0.825 71 Q CA -0.223 55.584 55.803 0.006 0.000 0.984 71 Q CB 0.691 29.430 28.738 0.002 0.000 1.183 71 Q HN 0.532 nan 8.270 nan 0.000 0.537 72 K N 2.722 123.129 120.400 0.011 0.000 2.453 72 K HA -0.030 4.289 4.320 -0.000 0.000 0.280 72 K C -0.501 176.109 176.600 0.017 0.000 1.045 72 K CA 0.112 56.407 56.287 0.013 0.000 1.059 72 K CB 0.231 32.742 32.500 0.018 0.000 0.901 72 K HN 0.029 nan 8.250 nan 0.000 0.475 73 D N 4.038 124.446 120.400 0.012 0.000 2.429 73 D HA 0.054 4.694 4.640 -0.000 0.000 0.253 73 D C -0.673 175.638 176.300 0.019 0.000 1.294 73 D CA -0.327 53.680 54.000 0.012 0.000 1.063 73 D CB 0.067 40.871 40.800 0.007 0.000 1.096 73 D HN 0.218 nan 8.370 nan 0.000 0.516 74 V N 0.637 120.567 119.914 0.027 0.000 2.876 74 V HA 0.583 4.702 4.120 -0.000 0.000 0.312 74 V C 0.184 176.307 176.094 0.048 0.000 1.085 74 V CA -0.936 61.388 62.300 0.039 0.000 0.945 74 V CB 1.864 33.717 31.823 0.050 0.000 1.017 74 V HN 0.204 nan 8.190 nan 0.000 0.428 75 T N 3.623 118.211 114.554 0.057 0.000 2.794 75 T HA 0.462 4.812 4.350 -0.000 0.000 0.304 75 T C -0.064 174.702 174.700 0.109 0.000 0.973 75 T CA -0.034 62.109 62.100 0.070 0.000 0.972 75 T CB 0.555 69.462 68.868 0.065 0.000 0.952 75 T HN 0.665 nan 8.240 nan 0.000 0.509 76 V N 3.480 123.478 119.914 0.139 0.000 2.432 76 V HA 0.640 4.759 4.120 -0.000 0.000 0.275 76 V C 0.417 176.698 176.094 0.313 0.000 1.043 76 V CA -0.831 61.596 62.300 0.212 0.000 0.925 76 V CB 0.925 32.907 31.823 0.265 0.000 0.985 76 V HN 0.953 nan 8.190 nan 0.000 0.466 77 A N 4.493 127.454 122.820 0.235 0.000 2.304 77 A HA 0.947 5.267 4.320 -0.000 0.000 0.314 77 A C -0.086 177.524 177.584 0.044 0.000 1.187 77 A CA -0.087 52.082 52.037 0.221 0.000 0.810 77 A CB 1.270 20.384 19.000 0.189 0.000 1.183 77 A HN 1.304 nan 8.150 nan 0.000 0.487 78 A N 1.630 124.356 122.820 -0.158 0.000 2.569 78 A HA 0.662 4.982 4.320 -0.000 0.000 0.290 78 A C 0.693 178.083 177.584 -0.324 0.000 1.136 78 A CA -0.109 51.692 52.037 -0.394 0.000 0.710 78 A CB 0.260 18.770 19.000 -0.817 0.000 1.303 78 A HN 1.136 nan 8.150 nan 0.000 0.413 79 V N -0.067 119.693 119.914 -0.257 0.000 2.427 79 V HA 0.032 4.152 4.120 -0.000 0.000 0.248 79 V C 0.710 176.714 176.094 -0.150 0.000 1.051 79 V CA 2.555 64.761 62.300 -0.157 0.000 1.048 79 V CB -0.834 30.915 31.823 -0.123 0.000 0.666 79 V HN 0.946 nan 8.190 nan 0.000 0.456 80 D N -2.571 117.664 120.400 -0.276 0.000 2.648 80 D HA 0.476 5.116 4.640 -0.000 0.000 0.244 80 D C -1.552 174.540 176.300 -0.348 0.000 1.244 80 D CA -0.576 53.325 54.000 -0.165 0.000 0.772 80 D CB 1.468 42.253 40.800 -0.025 0.000 1.379 80 D HN -0.064 nan 8.370 nan 0.000 0.428 81 F N 0.527 120.484 119.950 0.012 0.000 2.577 81 F HA 0.538 5.065 4.527 -0.000 0.000 0.318 81 F C 0.740 176.548 175.800 0.013 0.000 1.065 81 F CA -0.942 57.066 58.000 0.014 0.000 0.929 81 F CB 1.934 40.941 39.000 0.013 0.000 1.237 81 F HN 0.255 nan 8.300 nan 0.000 0.468 82 S N 0.109 115.933 115.700 0.208 0.000 2.603 82 S HA 0.425 4.895 4.470 -0.000 0.000 0.268 82 S C 1.202 175.869 174.600 0.111 0.000 1.317 82 S CA -0.206 58.067 58.200 0.121 0.000 1.012 82 S CB 1.206 64.457 63.200 0.084 0.000 0.926 82 S HN 0.953 nan 8.310 nan 0.000 0.539 83 G N 1.140 109.981 108.800 0.068 0.000 2.529 83 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.219 83 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.219 83 G C 1.275 176.194 174.900 0.033 0.000 1.177 83 G CA 1.500 46.625 45.100 0.042 0.000 0.773 83 G HN 0.756 nan 8.290 nan 0.000 0.573 84 T N 1.549 116.125 114.554 0.038 0.000 2.684 84 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 84 T C 2.813 177.537 174.700 0.039 0.000 1.036 84 T CA 1.762 63.880 62.100 0.031 0.000 1.148 84 T CB -0.479 68.408 68.868 0.033 0.000 0.863 84 T HN 0.430 nan 8.240 nan 0.000 0.436 85 A N 1.383 124.248 122.820 0.074 0.000 1.859 85 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 85 A C 2.180 179.797 177.584 0.055 0.000 1.198 85 A CA 2.269 54.372 52.037 0.111 0.000 0.629 85 A CB -0.886 18.241 19.000 0.212 0.000 0.830 85 A HN 0.618 nan 8.150 nan 0.000 0.446 86 E N -1.156 119.045 120.200 0.001 0.000 2.097 86 E HA -0.179 4.171 4.350 -0.000 0.000 0.196 86 E C 2.032 178.556 176.600 -0.125 0.000 1.000 86 E CA 1.862 58.145 56.400 -0.194 0.000 0.804 86 E CB -0.196 29.388 29.700 -0.194 0.000 0.740 86 E HN 0.595 nan 8.360 nan 0.000 0.454 87 T N 0.516 115.037 114.554 -0.055 0.000 2.639 87 T HA -0.113 4.237 4.350 -0.000 0.000 0.261 87 T C 1.643 176.325 174.700 -0.030 0.000 1.053 87 T CA 1.412 63.488 62.100 -0.040 0.000 1.158 87 T CB -0.162 68.695 68.868 -0.019 0.000 0.863 87 T HN 0.152 nan 8.240 nan 0.000 0.413 88 K N 0.462 120.856 120.400 -0.009 0.000 2.228 88 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 88 K C 2.110 178.708 176.600 -0.004 0.000 1.045 88 K CA 1.162 57.450 56.287 0.001 0.000 0.931 88 K CB -0.358 32.153 32.500 0.018 0.000 0.727 88 K HN 0.401 nan 8.250 nan 0.000 0.458 89 I N 0.812 121.371 120.570 -0.017 0.000 2.260 89 I HA -0.214 3.956 4.170 -0.000 0.000 0.237 89 I C 1.693 177.785 176.117 -0.041 0.000 1.075 89 I CA 0.896 62.183 61.300 -0.022 0.000 1.376 89 I CB -0.306 37.672 38.000 -0.036 0.000 1.107 89 I HN 0.030 nan 8.210 nan 0.000 0.420 90 D N 0.915 121.271 120.400 -0.074 0.000 2.254 90 D HA -0.244 4.396 4.640 -0.000 0.000 0.201 90 D C 2.176 178.454 176.300 -0.038 0.000 0.998 90 D CA 1.312 55.272 54.000 -0.066 0.000 0.885 90 D CB -0.260 40.493 40.800 -0.079 0.000 0.915 90 D HN 0.466 nan 8.370 nan 0.000 0.460 91 Q N -0.306 119.476 119.800 -0.029 0.000 2.030 91 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 91 Q C 2.410 178.402 176.000 -0.013 0.000 0.986 91 Q CA 1.871 57.663 55.803 -0.018 0.000 0.843 91 Q CB 0.027 28.758 28.738 -0.012 0.000 0.904 91 Q HN 0.412 nan 8.270 nan 0.000 0.420 92 V N -4.608 115.300 119.914 -0.009 0.000 3.431 92 V HA 0.366 4.485 4.120 -0.000 0.000 0.253 92 V C 0.873 176.966 176.094 -0.002 0.000 1.184 92 V CA 0.860 63.158 62.300 -0.003 0.000 1.104 92 V CB 0.424 32.248 31.823 0.002 0.000 0.799 92 V HN 0.290 nan 8.190 nan 0.000 0.462 93 G N -0.306 108.491 108.800 -0.005 0.000 3.354 93 G HA2 0.597 4.557 3.960 -0.000 0.000 0.174 93 G HA3 0.597 4.557 3.960 -0.000 0.000 0.174 93 G C -1.199 173.692 174.900 -0.015 0.000 1.140 93 G CA -0.017 45.082 45.100 -0.002 0.000 0.897 93 G HN 0.302 nan 8.290 nan 0.000 0.685 94 E N -0.466 119.725 120.200 -0.014 0.000 2.307 94 E HA 0.530 4.880 4.350 -0.000 0.000 0.280 94 E C -1.149 175.418 176.600 -0.055 0.000 0.900 94 E CA -0.780 55.597 56.400 -0.038 0.000 0.790 94 E CB 1.824 31.514 29.700 -0.017 0.000 1.261 94 E HN 0.653 nan 8.360 nan 0.000 0.405 95 A N 3.795 126.512 122.820 -0.172 0.000 2.269 95 A HA 0.571 4.891 4.320 -0.000 0.000 0.302 95 A C -0.653 176.763 177.584 -0.280 0.000 1.266 95 A CA -0.366 51.447 52.037 -0.373 0.000 0.894 95 A CB 0.655 19.119 19.000 -0.894 0.000 1.147 95 A HN 0.305 nan 8.150 nan 0.000 0.537 96 V N 2.495 122.418 119.914 0.015 0.000 2.769 96 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 96 V C 0.745 177.008 176.094 0.281 0.000 1.061 96 V CA -0.303 62.054 62.300 0.096 0.000 0.931 96 V CB 2.164 34.036 31.823 0.082 0.000 1.010 96 V HN 1.091 nan 8.190 nan 0.000 0.433 97 S N 3.030 118.843 115.700 0.188 0.000 2.593 97 S HA 0.253 4.723 4.470 -0.000 0.000 0.269 97 S C 0.775 175.411 174.600 0.061 0.000 1.334 97 S CA -0.262 58.041 58.200 0.172 0.000 1.015 97 S CB 0.831 64.085 63.200 0.090 0.000 0.912 97 S HN 0.508 nan 8.310 nan 0.000 0.541 98 L N 1.522 122.742 121.223 -0.005 0.000 2.141 98 L HA 0.081 4.421 4.340 -0.000 0.000 0.209 98 L C 2.370 179.119 176.870 -0.202 0.000 1.094 98 L CA 1.732 56.507 54.840 -0.108 0.000 0.763 98 L CB -1.241 40.746 42.059 -0.120 0.000 0.908 98 L HN 0.834 nan 8.230 nan 0.000 0.437 99 E N -1.082 119.039 120.200 -0.131 0.000 2.153 99 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 99 E C 2.188 178.706 176.600 -0.137 0.000 0.988 99 E CA 1.092 57.407 56.400 -0.142 0.000 0.811 99 E CB -0.100 29.552 29.700 -0.080 0.000 0.746 99 E HN 0.555 nan 8.360 nan 0.000 0.466 100 Q N -0.134 119.614 119.800 -0.086 0.000 2.020 100 Q HA -0.037 4.303 4.340 -0.000 0.000 0.198 100 Q C 2.335 178.290 176.000 -0.076 0.000 0.974 100 Q CA 1.118 56.887 55.803 -0.058 0.000 0.829 100 Q CB -0.242 28.488 28.738 -0.013 0.000 0.894 100 Q HN 0.310 nan 8.270 nan 0.000 0.433 101 A N 1.393 124.166 122.820 -0.078 0.000 1.896 101 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 101 A C 2.056 179.550 177.584 -0.149 0.000 1.206 101 A CA 1.691 53.701 52.037 -0.045 0.000 0.647 101 A CB -1.046 17.952 19.000 -0.002 0.000 0.828 101 A HN 0.385 nan 8.150 nan 0.000 0.455 102 I N -0.920 119.363 120.570 -0.479 0.000 2.248 102 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 102 I C 2.603 178.600 176.117 -0.200 0.000 1.107 102 I CA 2.026 62.962 61.300 -0.605 0.000 1.373 102 I CB -0.304 37.293 38.000 -0.672 0.000 1.055 102 I HN 0.583 nan 8.210 nan 0.000 0.418 103 E N 0.780 120.904 120.200 -0.127 0.000 2.122 103 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 103 E C 1.706 178.309 176.600 0.005 0.000 0.977 103 E CA 0.787 57.158 56.400 -0.049 0.000 0.820 103 E CB 0.177 29.849 29.700 -0.047 0.000 0.770 103 E HN 0.431 nan 8.360 nan 0.000 0.462 104 N N 0.848 119.559 118.700 0.019 0.000 2.409 104 N HA -0.084 4.656 4.740 -0.000 0.000 0.179 104 N C 0.150 175.720 175.510 0.101 0.000 1.032 104 N CA 0.688 53.770 53.050 0.054 0.000 0.898 104 N CB 0.187 38.707 38.487 0.056 0.000 0.971 104 N HN 0.026 nan 8.380 nan 0.000 0.441 105 N N -0.342 118.453 118.700 0.158 0.000 2.697 105 N HA 0.166 4.906 4.740 -0.000 0.000 0.253 105 N C -2.357 173.388 175.510 0.393 0.000 1.604 105 N CA -1.467 51.732 53.050 0.248 0.000 0.772 105 N CB 0.975 39.642 38.487 0.301 0.000 1.267 105 N HN -0.113 nan 8.380 nan 0.000 0.510 106 P HA -0.086 nan 4.420 nan 0.000 0.220 106 P C 0.556 178.080 177.300 0.374 0.000 1.148 106 P CA 1.084 64.371 63.100 0.310 0.000 0.803 106 P CB 0.669 32.455 31.700 0.143 0.000 0.782 107 E N -0.242 120.090 120.200 0.219 0.000 2.274 107 E HA 0.124 4.474 4.350 -0.000 0.000 0.194 107 E C 1.221 177.811 176.600 -0.016 0.000 0.996 107 E CA 0.804 57.262 56.400 0.098 0.000 0.840 107 E CB -1.096 28.641 29.700 0.061 0.000 0.772 107 E HN 0.260 nan 8.360 nan 0.000 0.491 108 G N 1.351 110.159 108.800 0.013 0.000 2.367 108 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.295 108 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.295 108 G C -0.050 174.678 174.900 -0.286 0.000 1.019 108 G CA 0.450 45.313 45.100 -0.395 0.000 1.224 108 G HN 0.328 nan 8.290 nan 0.000 0.510 109 S N 0.537 116.175 115.700 -0.104 0.000 2.568 109 S HA 0.719 5.189 4.470 -0.000 0.000 0.302 109 S C 0.317 174.903 174.600 -0.024 0.000 1.082 109 S CA -0.332 57.796 58.200 -0.120 0.000 1.009 109 S CB 1.479 64.662 63.200 -0.030 0.000 1.069 109 S HN 1.071 nan 8.310 nan 0.000 0.500 110 H N -1.358 117.678 119.070 -0.058 0.000 2.672 110 H HA -0.111 4.445 4.556 -0.000 0.000 0.325 110 H C -0.812 174.495 175.328 -0.035 0.000 1.158 110 H CA 0.799 56.826 56.048 -0.034 0.000 1.134 110 H CB -1.615 28.142 29.762 -0.010 0.000 1.553 110 H HN 0.666 nan 8.280 nan 0.000 0.419 111 V N 1.347 121.244 119.914 -0.028 0.000 2.668 111 V HA 0.530 4.650 4.120 -0.000 0.000 0.304 111 V C -0.382 175.677 176.094 -0.059 0.000 1.071 111 V CA -0.914 61.364 62.300 -0.038 0.000 0.894 111 V CB 2.445 34.197 31.823 -0.119 0.000 1.008 111 V HN 0.454 nan 8.190 nan 0.000 0.425 112 R N 4.683 125.174 120.500 -0.015 0.000 2.407 112 R HA 0.742 5.082 4.340 -0.000 0.000 0.303 112 R C -1.539 174.750 176.300 -0.019 0.000 0.981 112 R CA -0.297 55.792 56.100 -0.018 0.000 0.905 112 R CB 1.929 32.238 30.300 0.014 0.000 1.099 112 R HN 0.556 nan 8.270 nan 0.000 0.459 113 V N 6.419 126.309 119.914 -0.041 0.000 2.383 113 V HA 0.384 4.504 4.120 -0.000 0.000 0.275 113 V C -0.063 176.007 176.094 -0.040 0.000 1.036 113 V CA -0.550 61.728 62.300 -0.036 0.000 0.889 113 V CB 1.161 32.953 31.823 -0.052 0.000 0.985 113 V HN 0.625 nan 8.190 nan 0.000 0.459 114 I N 6.080 126.636 120.570 -0.023 0.000 2.530 114 I HA 0.692 4.862 4.170 -0.000 0.000 0.297 114 I C 0.077 176.175 176.117 -0.031 0.000 1.011 114 I CA -0.429 60.852 61.300 -0.030 0.000 1.107 114 I CB 2.018 40.027 38.000 0.014 0.000 1.285 114 I HN 0.825 nan 8.210 nan 0.000 0.436 115 R N 0.000 120.472 120.500 -0.046 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.081 56.100 -0.032 0.000 0.921 115 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535