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 2qex_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 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 2 K N 1.699 122.102 120.400 0.005 0.000 2.412 2 K HA 0.278 4.598 4.320 -0.000 0.000 0.281 2 K C 1.074 177.676 176.600 0.004 0.000 1.027 2 K CA -0.075 56.216 56.287 0.008 0.000 0.989 2 K CB 1.124 33.635 32.500 0.018 0.000 0.935 2 K HN 0.659 nan 8.250 nan 0.000 0.475 3 T N 1.348 115.903 114.554 0.002 0.000 3.010 3 T HA -0.068 4.282 4.350 -0.000 0.000 0.252 3 T C 0.594 175.295 174.700 0.002 0.000 1.047 3 T CA 0.329 62.430 62.100 0.000 0.000 1.140 3 T CB -0.001 68.866 68.868 -0.003 0.000 0.885 3 T HN 0.493 nan 8.240 nan 0.000 0.464 4 N N 1.993 120.695 118.700 0.004 0.000 2.438 4 N HA 0.107 4.846 4.740 -0.000 0.000 0.267 4 N C -2.083 173.429 175.510 0.004 0.000 1.222 4 N CA -1.659 51.394 53.050 0.005 0.000 0.930 4 N CB 1.570 40.062 38.487 0.008 0.000 1.083 4 N HN 0.076 nan 8.380 nan 0.000 0.476 5 P HA -0.075 nan 4.420 nan 0.000 0.218 5 P C 0.857 178.156 177.300 -0.003 0.000 1.149 5 P CA 1.281 64.380 63.100 -0.001 0.000 0.817 5 P CB 0.319 32.018 31.700 -0.001 0.000 0.785 6 R N -0.950 119.549 120.500 -0.002 0.000 2.073 6 R HA -0.025 4.315 4.340 -0.000 0.000 0.229 6 R C 2.168 178.464 176.300 -0.008 0.000 1.120 6 R CA 0.864 56.961 56.100 -0.005 0.000 0.967 6 R CB -1.510 28.788 30.300 -0.003 0.000 0.862 6 R HN 0.170 nan 8.270 nan 0.000 0.436 7 L N 1.372 122.594 121.223 -0.000 0.000 2.079 7 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 7 L C 2.000 178.870 176.870 -0.000 0.000 1.081 7 L CA 1.770 56.612 54.840 0.003 0.000 0.752 7 L CB -0.380 41.691 42.059 0.022 0.000 0.896 7 L HN 0.011 nan 8.230 nan 0.000 0.433 8 S N -1.097 114.603 115.700 0.000 0.000 2.368 8 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 8 S C 1.985 176.578 174.600 -0.011 0.000 1.029 8 S CA 1.347 59.546 58.200 -0.002 0.000 0.988 8 S CB -0.285 62.915 63.200 -0.000 0.000 0.838 8 S HN 0.561 nan 8.310 nan 0.000 0.462 9 S N 1.767 117.458 115.700 -0.015 0.000 2.355 9 S HA -0.041 4.429 4.470 -0.000 0.000 0.222 9 S C 1.859 176.436 174.600 -0.037 0.000 1.031 9 S CA 1.019 59.204 58.200 -0.024 0.000 0.993 9 S CB -0.535 62.651 63.200 -0.023 0.000 0.859 9 S HN 0.386 nan 8.310 nan 0.000 0.453 10 L N 2.203 123.401 121.223 -0.041 0.000 2.043 10 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 10 L C 1.896 178.726 176.870 -0.066 0.000 1.075 10 L CA 1.626 56.428 54.840 -0.064 0.000 0.752 10 L CB -0.684 41.339 42.059 -0.060 0.000 0.891 10 L HN 0.306 nan 8.230 nan 0.000 0.432 11 I N -0.380 120.165 120.570 -0.042 0.000 2.163 11 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 11 I C 2.569 178.669 176.117 -0.029 0.000 1.085 11 I CA 1.334 62.617 61.300 -0.030 0.000 1.347 11 I CB -0.633 37.360 38.000 -0.011 0.000 1.044 11 I HN 0.422 nan 8.210 nan 0.000 0.408 12 A N 0.297 123.100 122.820 -0.028 0.000 1.930 12 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 12 A C 1.878 179.438 177.584 -0.040 0.000 1.175 12 A CA 1.905 53.927 52.037 -0.025 0.000 0.627 12 A CB -0.496 18.492 19.000 -0.020 0.000 0.815 12 A HN 0.346 nan 8.150 nan 0.000 0.443 13 D N -0.062 120.301 120.400 -0.063 0.000 2.178 13 D HA -0.063 4.577 4.640 -0.000 0.000 0.202 13 D C 1.842 178.063 176.300 -0.133 0.000 0.974 13 D CA 0.711 54.655 54.000 -0.092 0.000 0.841 13 D CB -0.276 40.460 40.800 -0.107 0.000 0.953 13 D HN 0.432 nan 8.370 nan 0.000 0.478 14 L N 0.421 121.564 121.223 -0.133 0.000 2.141 14 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 14 L C 2.288 179.142 176.870 -0.028 0.000 1.094 14 L CA 1.049 55.802 54.840 -0.145 0.000 0.763 14 L CB -0.058 41.956 42.059 -0.075 0.000 0.908 14 L HN -0.034 nan 8.230 nan 0.000 0.437 15 K N -0.896 119.497 120.400 -0.012 0.000 2.001 15 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 15 K C 2.376 178.987 176.600 0.019 0.000 1.048 15 K CA 1.518 57.816 56.287 0.018 0.000 0.932 15 K CB -0.284 32.222 32.500 0.009 0.000 0.715 15 K HN 0.083 nan 8.250 nan 0.000 0.437 16 S N 0.781 116.477 115.700 -0.006 0.000 2.359 16 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 16 S C 2.075 176.682 174.600 0.012 0.000 1.035 16 S CA 1.481 59.679 58.200 -0.003 0.000 1.018 16 S CB -0.255 62.934 63.200 -0.019 0.000 0.876 16 S HN 0.389 nan 8.310 nan 0.000 0.448 17 A N 0.711 123.525 122.820 -0.010 0.000 2.019 17 A HA 0.266 4.586 4.320 -0.000 0.000 0.219 17 A C 2.321 180.006 177.584 0.168 0.000 1.164 17 A CA 1.717 53.770 52.037 0.027 0.000 0.644 17 A CB -0.988 17.935 19.000 -0.129 0.000 0.805 17 A HN 0.725 nan 8.150 nan 0.000 0.449 18 A N -0.248 122.676 122.820 0.174 0.000 1.930 18 A HA -0.010 4.309 4.320 -0.000 0.000 0.215 18 A C 2.229 179.879 177.584 0.109 0.000 1.176 18 A CA 1.120 53.279 52.037 0.204 0.000 0.632 18 A CB -0.298 18.815 19.000 0.189 0.000 0.819 18 A HN 0.517 nan 8.150 nan 0.000 0.445 19 R N -0.232 120.312 120.500 0.074 0.000 2.073 19 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 19 R C 2.453 178.779 176.300 0.044 0.000 1.120 19 R CA 1.508 57.637 56.100 0.048 0.000 0.967 19 R CB -0.308 30.011 30.300 0.033 0.000 0.862 19 R HN 0.478 nan 8.270 nan 0.000 0.436 20 S N 0.544 116.273 115.700 0.048 0.000 2.326 20 S HA -0.013 4.457 4.470 -0.000 0.000 0.211 20 S C 1.086 175.717 174.600 0.053 0.000 1.031 20 S CA 0.573 58.799 58.200 0.042 0.000 0.985 20 S CB -0.081 63.140 63.200 0.035 0.000 0.961 20 S HN 0.168 nan 8.310 nan 0.000 0.436 21 S N 0.591 116.337 115.700 0.078 0.000 2.606 21 S HA 0.347 4.817 4.470 -0.000 0.000 0.257 21 S C 1.334 175.979 174.600 0.074 0.000 1.327 21 S CA -0.046 58.206 58.200 0.087 0.000 0.984 21 S CB 0.319 63.600 63.200 0.134 0.000 0.941 21 S HN 0.569 nan 8.310 nan 0.000 0.576 22 G N -0.025 108.806 108.800 0.053 0.000 3.155 22 G HA2 0.362 4.322 3.960 -0.000 0.000 0.213 22 G HA3 0.362 4.322 3.960 -0.000 0.000 0.213 22 G C 0.582 175.474 174.900 -0.013 0.000 1.196 22 G CA -0.033 45.078 45.100 0.018 0.000 0.846 22 G HN 0.733 nan 8.290 nan 0.000 0.516 23 G N -1.717 107.087 108.800 0.006 0.000 2.653 23 G HA2 0.491 4.451 3.960 -0.000 0.000 0.265 23 G HA3 0.491 4.451 3.960 -0.000 0.000 0.265 23 G C 0.657 175.505 174.900 -0.086 0.000 1.237 23 G CA 0.340 45.376 45.100 -0.106 0.000 0.946 23 G HN 0.758 nan 8.290 nan 0.000 0.522 24 A N -2.166 120.557 122.820 -0.162 0.000 2.599 24 A HA 0.255 4.575 4.320 -0.000 0.000 0.162 24 A C 1.797 179.308 177.584 -0.121 0.000 1.654 24 A CA 1.105 53.084 52.037 -0.097 0.000 1.214 24 A CB -0.291 18.652 19.000 -0.094 0.000 1.505 24 A HN 1.334 nan 8.150 nan 0.000 0.481 25 V N -3.422 116.329 119.914 -0.271 0.000 2.591 25 V HA -0.080 4.040 4.120 -0.000 0.000 0.249 25 V C 2.043 178.103 176.094 -0.056 0.000 1.053 25 V CA 1.464 63.601 62.300 -0.272 0.000 1.068 25 V CB -1.489 30.013 31.823 -0.535 0.000 0.689 25 V HN 0.635 nan 8.190 nan 0.000 0.462 26 W N 1.666 122.955 121.300 -0.018 0.000 2.381 26 W HA 0.102 4.762 4.660 -0.000 0.000 0.301 26 W C 2.665 179.171 176.519 -0.021 0.000 1.205 26 W CA 0.527 57.861 57.345 -0.018 0.000 1.285 26 W CB -0.603 28.850 29.460 -0.012 0.000 1.133 26 W HN 0.339 nan 8.180 nan 0.000 0.521 27 G N -0.252 108.680 108.800 0.219 0.000 2.443 27 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.219 27 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.219 27 G C 0.870 175.813 174.900 0.072 0.000 1.131 27 G CA 1.443 46.611 45.100 0.115 0.000 0.775 27 G HN 0.199 nan 8.290 nan 0.000 0.547 28 D N -0.355 120.079 120.400 0.056 0.000 2.123 28 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 28 D C 2.615 178.933 176.300 0.030 0.000 0.976 28 D CA 0.553 54.567 54.000 0.023 0.000 0.831 28 D CB 0.063 40.857 40.800 -0.010 0.000 0.974 28 D HN 0.110 nan 8.370 nan 0.000 0.469 29 V N 0.539 120.496 119.914 0.070 0.000 2.427 29 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 29 V C 2.425 178.532 176.094 0.022 0.000 1.051 29 V CA 1.616 63.951 62.300 0.058 0.000 1.048 29 V CB -0.659 31.254 31.823 0.150 0.000 0.666 29 V HN 0.292 nan 8.190 nan 0.000 0.456 30 A N -0.446 122.404 122.820 0.050 0.000 1.972 30 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 30 A C 2.163 179.753 177.584 0.010 0.000 1.169 30 A CA 1.771 53.820 52.037 0.021 0.000 0.635 30 A CB -0.383 18.639 19.000 0.037 0.000 0.810 30 A HN 0.627 nan 8.150 nan 0.000 0.446 31 E N -0.963 119.247 120.200 0.016 0.000 2.107 31 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 31 E C 2.268 178.875 176.600 0.011 0.000 0.982 31 E CA 1.051 57.460 56.400 0.015 0.000 0.809 31 E CB -0.102 29.608 29.700 0.015 0.000 0.756 31 E HN 0.456 nan 8.360 nan 0.000 0.459 32 R N 1.441 121.933 120.500 -0.012 0.000 2.092 32 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 32 R C 1.964 178.222 176.300 -0.071 0.000 1.119 32 R CA 1.235 57.317 56.100 -0.030 0.000 0.970 32 R CB -0.581 29.678 30.300 -0.067 0.000 0.864 32 R HN 0.166 nan 8.270 nan 0.000 0.440 33 L N 0.228 121.367 121.223 -0.140 0.000 2.275 33 L HA -0.023 4.317 4.340 -0.000 0.000 0.215 33 L C 1.966 178.906 176.870 0.118 0.000 1.119 33 L CA 1.228 55.964 54.840 -0.174 0.000 0.790 33 L CB -0.411 41.560 42.059 -0.146 0.000 0.919 33 L HN 0.297 nan 8.230 nan 0.000 0.443 34 E N 0.197 120.444 120.200 0.079 0.000 2.347 34 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 34 E C 0.476 177.138 176.600 0.102 0.000 1.008 34 E CA 0.354 56.802 56.400 0.081 0.000 0.852 34 E CB 0.279 30.005 29.700 0.043 0.000 0.783 34 E HN 0.440 nan 8.360 nan 0.000 0.505 35 K N 1.260 121.751 120.400 0.151 0.000 2.107 35 K HA 0.205 4.525 4.320 -0.000 0.000 0.251 35 K C -2.494 174.159 176.600 0.089 0.000 1.012 35 K CA -1.960 54.398 56.287 0.118 0.000 0.920 35 K CB 0.266 32.837 32.500 0.117 0.000 1.033 35 K HN -0.211 nan 8.250 nan 0.000 0.478 36 P HA -0.077 nan 4.420 nan 0.000 0.268 36 P C 0.156 177.220 177.300 -0.394 0.000 1.189 36 P CA 0.435 63.453 63.100 -0.137 0.000 0.771 36 P CB 0.449 32.102 31.700 -0.078 0.000 0.822 37 R N 2.136 122.364 120.500 -0.454 0.000 2.127 37 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 37 R C 2.297 178.384 176.300 -0.354 0.000 1.134 37 R CA 1.649 57.378 56.100 -0.619 0.000 0.975 37 R CB -0.239 29.885 30.300 -0.294 0.000 0.865 37 R HN 0.551 nan 8.270 nan 0.000 0.447 38 R N 0.058 120.446 120.500 -0.186 0.000 2.148 38 R HA -0.055 4.285 4.340 -0.000 0.000 0.227 38 R C 1.897 178.176 176.300 -0.035 0.000 1.103 38 R CA 1.780 57.831 56.100 -0.083 0.000 0.983 38 R CB -0.738 29.529 30.300 -0.054 0.000 0.874 38 R HN 0.147 nan 8.270 nan 0.000 0.451 39 T N -1.959 112.579 114.554 -0.028 0.000 3.023 39 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 39 T C 0.679 175.469 174.700 0.150 0.000 1.093 39 T CA 0.194 62.328 62.100 0.056 0.000 1.129 39 T CB -0.597 68.316 68.868 0.075 0.000 0.899 39 T HN 0.392 nan 8.240 nan 0.000 0.491 40 H N 1.422 120.485 119.070 -0.012 0.000 2.913 40 H HA 0.422 4.978 4.556 -0.000 0.000 0.365 40 H C 0.654 175.971 175.328 -0.018 0.000 1.155 40 H CA -0.470 55.569 56.048 -0.016 0.000 1.417 40 H CB 0.400 30.151 29.762 -0.019 0.000 1.386 40 H HN 0.454 nan 8.280 nan 0.000 0.614 41 A N 2.311 125.176 122.820 0.075 0.000 2.401 41 A HA 0.146 4.466 4.320 -0.000 0.000 0.259 41 A C -0.121 177.474 177.584 0.019 0.000 1.103 41 A CA -0.406 51.646 52.037 0.024 0.000 0.789 41 A CB 0.149 19.140 19.000 -0.015 0.000 1.035 41 A HN 0.796 nan 8.150 nan 0.000 0.491 42 E N 1.937 122.147 120.200 0.017 0.000 2.402 42 E HA 0.421 4.771 4.350 -0.000 0.000 0.244 42 E C -1.414 175.195 176.600 0.016 0.000 0.945 42 E CA -0.412 55.997 56.400 0.014 0.000 0.774 42 E CB 1.674 31.386 29.700 0.020 0.000 1.296 42 E HN 0.390 nan 8.360 nan 0.000 0.414 43 V N 2.368 122.290 119.914 0.013 0.000 2.459 43 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 43 V C 0.166 176.284 176.094 0.041 0.000 1.029 43 V CA -1.110 61.207 62.300 0.028 0.000 0.874 43 V CB 1.585 33.425 31.823 0.029 0.000 0.985 43 V HN 0.551 nan 8.190 nan 0.000 0.438 44 N N 2.539 121.267 118.700 0.047 0.000 2.508 44 N HA 0.441 5.181 4.740 -0.000 0.000 0.285 44 N C 1.136 176.682 175.510 0.060 0.000 1.144 44 N CA -0.584 52.496 53.050 0.051 0.000 0.978 44 N CB 2.251 40.764 38.487 0.043 0.000 1.180 44 N HN 0.550 nan 8.380 nan 0.000 0.484 45 L N 0.634 121.893 121.223 0.060 0.000 2.129 45 L HA -0.146 4.193 4.340 -0.000 0.000 0.212 45 L C 2.206 179.106 176.870 0.050 0.000 1.087 45 L CA 1.346 56.222 54.840 0.060 0.000 0.757 45 L CB -0.692 41.399 42.059 0.052 0.000 0.896 45 L HN 0.673 nan 8.230 nan 0.000 0.434 46 G N -0.515 108.311 108.800 0.042 0.000 2.498 46 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 46 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 46 G C 1.817 176.742 174.900 0.041 0.000 1.119 46 G CA 0.366 45.485 45.100 0.031 0.000 0.766 46 G HN 0.312 nan 8.290 nan 0.000 0.552 47 R N -0.322 120.224 120.500 0.077 0.000 2.128 47 R HA 0.233 4.573 4.340 -0.000 0.000 0.211 47 R C 2.362 178.765 176.300 0.172 0.000 1.067 47 R CA 0.167 56.352 56.100 0.142 0.000 1.010 47 R CB -0.127 30.264 30.300 0.151 0.000 0.922 47 R HN 0.374 nan 8.270 nan 0.000 0.457 48 I N 1.078 121.720 120.570 0.120 0.000 2.394 48 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 48 I C 2.228 178.397 176.117 0.087 0.000 1.136 48 I CA 1.132 62.501 61.300 0.115 0.000 1.425 48 I CB -0.186 37.871 38.000 0.095 0.000 1.079 48 I HN 0.230 nan 8.210 nan 0.000 0.425 49 E N 1.597 121.827 120.200 0.050 0.000 2.072 49 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 49 E C 2.266 178.846 176.600 -0.033 0.000 0.985 49 E CA 1.394 57.801 56.400 0.012 0.000 0.801 49 E CB -0.194 29.507 29.700 0.001 0.000 0.750 49 E HN 0.228 nan 8.360 nan 0.000 0.452 50 R N -1.403 119.044 120.500 -0.088 0.000 2.115 50 R HA -0.116 4.224 4.340 -0.000 0.000 0.230 50 R C 0.934 176.984 176.300 -0.417 0.000 1.111 50 R CA 1.490 57.404 56.100 -0.309 0.000 0.976 50 R CB -0.053 29.948 30.300 -0.499 0.000 0.870 50 R HN 0.333 nan 8.270 nan 0.000 0.445 51 Y N -1.568 118.739 120.300 0.013 0.000 2.527 51 Y HA 0.437 4.987 4.550 -0.000 0.000 0.247 51 Y C 0.300 176.208 175.900 0.013 0.000 1.138 51 Y CA -0.344 57.762 58.100 0.011 0.000 1.228 51 Y CB 0.856 39.322 38.460 0.009 0.000 1.252 51 Y HN 0.022 nan 8.280 nan 0.000 0.531 52 A N 1.539 124.439 122.820 0.133 0.000 2.293 52 A HA 0.650 4.970 4.320 -0.000 0.000 0.302 52 A C -0.243 177.377 177.584 0.060 0.000 1.119 52 A CA -0.473 51.620 52.037 0.093 0.000 0.823 52 A CB 0.560 19.608 19.000 0.081 0.000 1.097 52 A HN 0.364 nan 8.150 nan 0.000 0.491 53 Q N 1.219 121.051 119.800 0.054 0.000 2.397 53 Q HA 0.533 4.873 4.340 -0.000 0.000 0.275 53 Q C -1.056 174.963 176.000 0.033 0.000 1.090 53 Q CA -0.738 55.088 55.803 0.038 0.000 0.809 53 Q CB 1.498 30.259 28.738 0.039 0.000 1.362 53 Q HN 0.694 nan 8.270 nan 0.000 0.431 54 E N 1.353 121.566 120.200 0.022 0.000 2.436 54 E HA -0.068 4.282 4.350 -0.000 0.000 0.262 54 E C -0.562 176.044 176.600 0.010 0.000 1.063 54 E CA 0.379 56.788 56.400 0.015 0.000 0.944 54 E CB 0.274 29.978 29.700 0.007 0.000 0.950 54 E HN 0.659 nan 8.360 nan 0.000 0.444 55 D N 1.508 121.909 120.400 0.003 0.000 2.837 55 D HA -0.201 4.439 4.640 -0.000 0.000 0.230 55 D C -0.533 175.764 176.300 -0.004 0.000 1.152 55 D CA 1.233 55.223 54.000 -0.016 0.000 0.736 55 D CB -0.658 40.117 40.800 -0.043 0.000 1.084 55 D HN 0.509 nan 8.370 nan 0.000 0.429 56 E N 0.141 120.359 120.200 0.031 0.000 2.317 56 E HA 0.174 4.524 4.350 -0.000 0.000 0.270 56 E C -1.008 175.628 176.600 0.060 0.000 0.899 56 E CA -0.358 56.079 56.400 0.061 0.000 0.814 56 E CB 1.052 30.791 29.700 0.065 0.000 1.296 56 E HN -0.159 nan 8.360 nan 0.000 0.404 57 T N 2.848 117.443 114.554 0.070 0.000 2.817 57 T HA 0.084 4.434 4.350 -0.000 0.000 0.295 57 T C 0.090 174.832 174.700 0.070 0.000 0.958 57 T CA -0.111 62.035 62.100 0.077 0.000 1.157 57 T CB 0.428 69.354 68.868 0.097 0.000 0.898 57 T HN 0.190 nan 8.240 nan 0.000 0.536 58 V N 5.952 125.914 119.914 0.080 0.000 2.387 58 V HA 0.144 4.264 4.120 -0.000 0.000 0.260 58 V C 0.412 176.558 176.094 0.085 0.000 1.054 58 V CA -0.420 61.925 62.300 0.075 0.000 0.967 58 V CB 0.584 32.458 31.823 0.085 0.000 1.036 58 V HN 0.618 nan 8.190 nan 0.000 0.481 59 V N 6.517 126.470 119.914 0.064 0.000 2.394 59 V HA 0.369 4.489 4.120 -0.000 0.000 0.282 59 V C 0.015 176.133 176.094 0.040 0.000 1.031 59 V CA -0.394 61.954 62.300 0.079 0.000 0.881 59 V CB 1.893 33.778 31.823 0.104 0.000 0.982 59 V HN 0.596 nan 8.190 nan 0.000 0.451 60 V N 7.991 127.918 119.914 0.022 0.000 2.357 60 V HA 0.360 4.480 4.120 -0.000 0.000 0.284 60 V C -1.885 174.179 176.094 -0.050 0.000 1.018 60 V CA -1.545 60.741 62.300 -0.023 0.000 0.841 60 V CB 2.024 33.817 31.823 -0.051 0.000 0.991 60 V HN 0.775 nan 8.190 nan 0.000 0.437 61 P HA 0.308 nan 4.420 nan 0.000 0.225 61 P C 0.374 177.583 177.300 -0.152 0.000 1.768 61 P CA 0.611 63.654 63.100 -0.095 0.000 0.943 61 P CB 0.566 32.217 31.700 -0.082 0.000 1.936 62 G N 0.241 108.959 108.800 -0.136 0.000 2.552 62 G HA2 0.133 4.093 3.960 -0.000 0.000 0.137 62 G HA3 0.133 4.093 3.960 -0.000 0.000 0.137 62 G C -1.722 173.097 174.900 -0.135 0.000 1.135 62 G CA -0.503 44.529 45.100 -0.113 0.000 1.047 62 G HN 0.279 nan 8.290 nan 0.000 0.501 63 K N -0.096 120.244 120.400 -0.101 0.000 2.259 63 K HA 0.706 5.026 4.320 -0.000 0.000 0.249 63 K C -1.183 175.350 176.600 -0.112 0.000 0.942 63 K CA -0.597 55.603 56.287 -0.145 0.000 0.816 63 K CB 2.328 34.784 32.500 -0.074 0.000 1.155 63 K HN 0.302 nan 8.250 nan 0.000 0.428 64 V N 5.415 125.241 119.914 -0.146 0.000 2.398 64 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 64 V C 0.002 176.133 176.094 0.062 0.000 1.026 64 V CA -0.770 61.522 62.300 -0.014 0.000 0.868 64 V CB 1.095 32.956 31.823 0.064 0.000 0.982 64 V HN 0.685 nan 8.190 nan 0.000 0.443 65 L N 3.085 124.343 121.223 0.059 0.000 2.376 65 L HA 0.644 4.984 4.340 -0.000 0.000 0.267 65 L C 1.403 178.315 176.870 0.070 0.000 1.035 65 L CA -0.519 54.358 54.840 0.062 0.000 0.800 65 L CB 1.139 43.223 42.059 0.042 0.000 1.290 65 L HN 0.722 nan 8.230 nan 0.000 0.462 66 G N -0.254 108.581 108.800 0.059 0.000 3.518 66 G HA2 0.110 4.070 3.960 -0.000 0.000 0.273 66 G HA3 0.110 4.070 3.960 -0.000 0.000 0.273 66 G C 0.178 175.101 174.900 0.039 0.000 1.199 66 G CA -0.044 45.086 45.100 0.051 0.000 0.899 66 G HN 0.391 nan 8.290 nan 0.000 0.533 67 S N 0.091 115.813 115.700 0.037 0.000 2.537 67 S HA 0.678 5.148 4.470 -0.000 0.000 0.275 67 S C 0.700 175.318 174.600 0.030 0.000 1.272 67 S CA 0.575 58.793 58.200 0.030 0.000 1.050 67 S CB 1.206 64.422 63.200 0.027 0.000 0.961 67 S HN 1.316 nan 8.310 nan 0.000 0.496 68 G N 1.258 110.072 108.800 0.023 0.000 2.712 68 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.683 68 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.683 68 G C -1.147 173.764 174.900 0.019 0.000 1.320 68 G CA -0.747 44.365 45.100 0.020 0.000 0.847 68 G HN 0.832 nan 8.290 nan 0.000 0.553 69 V N 0.491 120.413 119.914 0.013 0.000 2.483 69 V HA 0.727 4.847 4.120 -0.000 0.000 0.295 69 V C 0.184 176.285 176.094 0.012 0.000 1.035 69 V CA -0.652 61.654 62.300 0.011 0.000 0.896 69 V CB 1.484 33.310 31.823 0.005 0.000 0.986 69 V HN 1.072 nan 8.190 nan 0.000 0.447 70 L N 4.223 125.454 121.223 0.014 0.000 2.333 70 L HA 0.513 4.853 4.340 -0.000 0.000 0.280 70 L C 0.497 177.373 176.870 0.009 0.000 1.004 70 L CA 0.647 55.496 54.840 0.015 0.000 0.820 70 L CB 1.794 43.868 42.059 0.025 0.000 1.247 70 L HN 0.739 nan 8.230 nan 0.000 0.416 71 Q N 2.581 122.384 119.800 0.006 0.000 2.288 71 Q HA 0.224 4.564 4.340 -0.000 0.000 0.256 71 Q C -0.254 175.748 176.000 0.003 0.000 0.835 71 Q CA -0.161 55.643 55.803 0.002 0.000 0.958 71 Q CB 0.818 29.555 28.738 -0.002 0.000 1.125 71 Q HN 0.550 nan 8.270 nan 0.000 0.513 72 K N 2.300 122.704 120.400 0.007 0.000 2.401 72 K HA 0.009 4.329 4.320 -0.000 0.000 0.278 72 K C -0.335 176.272 176.600 0.011 0.000 1.018 72 K CA -0.014 56.278 56.287 0.009 0.000 0.981 72 K CB 0.419 32.928 32.500 0.014 0.000 0.933 72 K HN -0.096 nan 8.250 nan 0.000 0.477 73 D N 3.623 124.028 120.400 0.009 0.000 2.551 73 D HA 0.065 4.705 4.640 -0.000 0.000 0.223 73 D C -0.666 175.642 176.300 0.014 0.000 1.144 73 D CA -0.402 53.602 54.000 0.008 0.000 1.025 73 D CB -0.195 40.607 40.800 0.003 0.000 1.085 73 D HN 0.241 nan 8.370 nan 0.000 0.506 74 V N 0.006 119.933 119.914 0.021 0.000 2.881 74 V HA 0.662 4.782 4.120 -0.000 0.000 0.316 74 V C 0.442 176.558 176.094 0.037 0.000 1.070 74 V CA -0.839 61.480 62.300 0.033 0.000 0.976 74 V CB 1.817 33.667 31.823 0.045 0.000 1.038 74 V HN 0.151 nan 8.190 nan 0.000 0.446 75 T N 2.860 117.442 114.554 0.048 0.000 2.743 75 T HA 0.573 4.923 4.350 -0.000 0.000 0.292 75 T C -0.295 174.460 174.700 0.092 0.000 0.972 75 T CA -0.185 61.949 62.100 0.057 0.000 0.967 75 T CB 0.992 69.893 68.868 0.055 0.000 0.926 75 T HN 0.661 nan 8.240 nan 0.000 0.459 76 V N 3.053 123.039 119.914 0.120 0.000 2.394 76 V HA 0.762 4.882 4.120 -0.000 0.000 0.282 76 V C 0.236 176.499 176.094 0.283 0.000 1.031 76 V CA -0.990 61.426 62.300 0.194 0.000 0.881 76 V CB 1.276 33.249 31.823 0.250 0.000 0.982 76 V HN 0.994 nan 8.190 nan 0.000 0.451 77 A N 4.028 126.988 122.820 0.233 0.000 2.303 77 A HA 0.974 5.294 4.320 -0.000 0.000 0.320 77 A C -0.099 177.547 177.584 0.102 0.000 1.192 77 A CA -0.079 52.097 52.037 0.231 0.000 0.821 77 A CB 1.245 20.364 19.000 0.198 0.000 1.188 77 A HN 1.470 nan 8.150 nan 0.000 0.492 78 A N 1.670 124.470 122.820 -0.034 0.000 2.609 78 A HA 0.620 4.940 4.320 -0.000 0.000 0.291 78 A C 0.569 177.961 177.584 -0.319 0.000 1.096 78 A CA -0.125 51.719 52.037 -0.322 0.000 0.684 78 A CB 0.219 18.789 19.000 -0.717 0.000 1.282 78 A HN 1.138 nan 8.150 nan 0.000 0.412 79 V N 0.140 119.900 119.914 -0.257 0.000 2.407 79 V HA 0.023 4.143 4.120 -0.000 0.000 0.248 79 V C 0.646 176.632 176.094 -0.180 0.000 1.055 79 V CA 2.493 64.695 62.300 -0.164 0.000 1.049 79 V CB -0.626 31.124 31.823 -0.121 0.000 0.662 79 V HN 0.866 nan 8.190 nan 0.000 0.455 80 D N -2.675 117.521 120.400 -0.339 0.000 2.648 80 D HA 0.429 5.069 4.640 -0.000 0.000 0.244 80 D C -1.733 174.279 176.300 -0.480 0.000 1.244 80 D CA -0.521 53.328 54.000 -0.251 0.000 0.772 80 D CB 1.814 42.570 40.800 -0.075 0.000 1.379 80 D HN -0.034 nan 8.370 nan 0.000 0.428 81 F N 0.556 120.516 119.950 0.016 0.000 2.563 81 F HA 0.435 4.962 4.527 -0.000 0.000 0.316 81 F C 0.907 176.716 175.800 0.015 0.000 1.076 81 F CA -0.873 57.137 58.000 0.017 0.000 0.921 81 F CB 1.904 40.913 39.000 0.016 0.000 1.209 81 F HN 0.152 nan 8.300 nan 0.000 0.462 82 S N 0.377 116.194 115.700 0.195 0.000 2.593 82 S HA 0.346 4.816 4.470 -0.000 0.000 0.269 82 S C 1.271 175.940 174.600 0.115 0.000 1.334 82 S CA -0.206 58.065 58.200 0.118 0.000 1.015 82 S CB 1.217 64.466 63.200 0.082 0.000 0.912 82 S HN 0.964 nan 8.310 nan 0.000 0.541 83 G N 1.184 110.029 108.800 0.075 0.000 2.505 83 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 83 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 83 G C 1.219 176.142 174.900 0.039 0.000 1.145 83 G CA 1.433 46.564 45.100 0.051 0.000 0.761 83 G HN 0.754 nan 8.290 nan 0.000 0.571 84 T N 1.202 115.781 114.554 0.042 0.000 2.857 84 T HA 0.182 4.532 4.350 -0.000 0.000 0.266 84 T C 2.826 177.550 174.700 0.040 0.000 1.048 84 T CA 1.221 63.340 62.100 0.033 0.000 1.139 84 T CB -0.274 68.612 68.868 0.031 0.000 0.874 84 T HN 0.385 nan 8.240 nan 0.000 0.455 85 A N 1.547 124.409 122.820 0.071 0.000 1.877 85 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 85 A C 2.176 179.794 177.584 0.057 0.000 1.186 85 A CA 1.899 53.994 52.037 0.097 0.000 0.620 85 A CB -0.626 18.478 19.000 0.173 0.000 0.822 85 A HN 0.575 nan 8.150 nan 0.000 0.443 86 E N -1.075 119.141 120.200 0.026 0.000 2.153 86 E HA -0.144 4.206 4.350 -0.000 0.000 0.194 86 E C 1.957 178.495 176.600 -0.103 0.000 0.988 86 E CA 1.468 57.784 56.400 -0.140 0.000 0.811 86 E CB -0.092 29.522 29.700 -0.144 0.000 0.746 86 E HN 0.577 nan 8.360 nan 0.000 0.466 87 T N 0.705 115.234 114.554 -0.041 0.000 2.668 87 T HA -0.126 4.224 4.350 -0.000 0.000 0.262 87 T C 1.660 176.343 174.700 -0.029 0.000 1.045 87 T CA 1.469 63.550 62.100 -0.033 0.000 1.152 87 T CB -0.085 68.776 68.868 -0.012 0.000 0.864 87 T HN 0.152 nan 8.240 nan 0.000 0.419 88 K N 0.522 120.915 120.400 -0.012 0.000 2.103 88 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 88 K C 2.202 178.794 176.600 -0.012 0.000 1.048 88 K CA 1.195 57.479 56.287 -0.004 0.000 0.930 88 K CB -0.336 32.171 32.500 0.012 0.000 0.716 88 K HN 0.361 nan 8.250 nan 0.000 0.444 89 I N 1.387 121.942 120.570 -0.025 0.000 2.202 89 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 89 I C 1.467 177.554 176.117 -0.049 0.000 1.091 89 I CA 1.151 62.432 61.300 -0.033 0.000 1.368 89 I CB -0.267 37.700 38.000 -0.055 0.000 1.058 89 I HN 0.108 nan 8.210 nan 0.000 0.410 90 D N 0.598 120.953 120.400 -0.075 0.000 2.384 90 D HA -0.163 4.477 4.640 -0.000 0.000 0.222 90 D C 2.072 178.348 176.300 -0.040 0.000 0.976 90 D CA 0.848 54.808 54.000 -0.066 0.000 0.915 90 D CB -0.068 40.684 40.800 -0.080 0.000 0.896 90 D HN 0.514 nan 8.370 nan 0.000 0.523 91 Q N -0.394 119.388 119.800 -0.030 0.000 2.163 91 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 91 Q C 2.016 178.008 176.000 -0.014 0.000 0.954 91 Q CA 0.874 56.666 55.803 -0.019 0.000 0.851 91 Q CB 0.556 29.286 28.738 -0.013 0.000 0.928 91 Q HN 0.301 nan 8.270 nan 0.000 0.459 92 V N -5.112 114.795 119.914 -0.012 0.000 3.477 92 V HA 0.553 4.673 4.120 -0.000 0.000 0.297 92 V C 0.477 176.568 176.094 -0.006 0.000 1.433 92 V CA 0.394 62.690 62.300 -0.007 0.000 1.052 92 V CB 0.685 32.507 31.823 -0.002 0.000 0.895 92 V HN 0.243 nan 8.190 nan 0.000 0.438 93 G N 0.084 108.877 108.800 -0.011 0.000 2.899 93 G HA2 0.542 4.502 3.960 -0.000 0.000 0.137 93 G HA3 0.542 4.502 3.960 -0.000 0.000 0.137 93 G C -1.466 173.421 174.900 -0.022 0.000 1.198 93 G CA 0.130 45.225 45.100 -0.008 0.000 1.126 93 G HN 0.309 nan 8.290 nan 0.000 0.589 94 E N -0.543 119.644 120.200 -0.023 0.000 2.311 94 E HA 0.566 4.916 4.350 -0.000 0.000 0.281 94 E C -0.984 175.573 176.600 -0.072 0.000 0.905 94 E CA -0.823 55.549 56.400 -0.046 0.000 0.778 94 E CB 1.984 31.670 29.700 -0.024 0.000 1.240 94 E HN 0.762 nan 8.360 nan 0.000 0.410 95 A N 3.517 126.229 122.820 -0.180 0.000 2.260 95 A HA 0.584 4.904 4.320 -0.000 0.000 0.308 95 A C -0.797 176.635 177.584 -0.254 0.000 1.254 95 A CA -0.407 51.398 52.037 -0.387 0.000 0.874 95 A CB 0.755 19.267 19.000 -0.813 0.000 1.153 95 A HN 0.306 nan 8.150 nan 0.000 0.527 96 V N 2.663 122.570 119.914 -0.011 0.000 2.680 96 V HA 0.505 4.625 4.120 -0.000 0.000 0.309 96 V C 0.628 176.896 176.094 0.290 0.000 1.052 96 V CA -0.380 61.983 62.300 0.105 0.000 0.908 96 V CB 2.103 33.989 31.823 0.105 0.000 1.001 96 V HN 1.086 nan 8.190 nan 0.000 0.431 97 S N 3.976 119.799 115.700 0.206 0.000 2.565 97 S HA 0.242 4.712 4.470 -0.000 0.000 0.276 97 S C 0.901 175.559 174.600 0.097 0.000 1.326 97 S CA -0.360 57.959 58.200 0.198 0.000 1.045 97 S CB 0.930 64.200 63.200 0.117 0.000 0.918 97 S HN 0.556 nan 8.310 nan 0.000 0.505 98 L N 2.333 123.583 121.223 0.045 0.000 2.189 98 L HA -0.056 4.283 4.340 -0.000 0.000 0.214 98 L C 2.318 179.118 176.870 -0.116 0.000 1.097 98 L CA 1.869 56.693 54.840 -0.026 0.000 0.764 98 L CB -0.971 41.053 42.059 -0.058 0.000 0.900 98 L HN 0.849 nan 8.230 nan 0.000 0.436 99 E N -1.389 118.761 120.200 -0.083 0.000 2.152 99 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 99 E C 2.195 178.739 176.600 -0.095 0.000 0.983 99 E CA 0.886 57.219 56.400 -0.113 0.000 0.818 99 E CB -0.079 29.579 29.700 -0.069 0.000 0.758 99 E HN 0.558 nan 8.360 nan 0.000 0.467 100 Q N 0.012 119.789 119.800 -0.038 0.000 2.049 100 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 100 Q C 2.239 178.232 176.000 -0.012 0.000 0.971 100 Q CA 1.330 57.124 55.803 -0.014 0.000 0.833 100 Q CB -0.182 28.567 28.738 0.018 0.000 0.896 100 Q HN 0.304 nan 8.270 nan 0.000 0.434 101 A N 1.068 123.889 122.820 0.002 0.000 1.892 101 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 101 A C 2.043 179.625 177.584 -0.004 0.000 1.188 101 A CA 1.465 53.542 52.037 0.068 0.000 0.631 101 A CB -0.863 18.233 19.000 0.160 0.000 0.822 101 A HN 0.371 nan 8.150 nan 0.000 0.447 102 I N -0.823 119.557 120.570 -0.317 0.000 2.423 102 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 102 I C 2.492 178.505 176.117 -0.173 0.000 1.151 102 I CA 1.768 62.751 61.300 -0.528 0.000 1.421 102 I CB -0.267 37.325 38.000 -0.681 0.000 1.079 102 I HN 0.558 nan 8.210 nan 0.000 0.431 103 E N 0.855 121.002 120.200 -0.089 0.000 2.140 103 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 103 E C 1.785 178.401 176.600 0.025 0.000 0.973 103 E CA 0.476 56.859 56.400 -0.029 0.000 0.829 103 E CB 0.229 29.910 29.700 -0.033 0.000 0.781 103 E HN 0.406 nan 8.360 nan 0.000 0.466 104 N N 1.055 119.784 118.700 0.048 0.000 2.270 104 N HA -0.103 4.636 4.740 -0.000 0.000 0.181 104 N C 0.374 175.951 175.510 0.112 0.000 1.016 104 N CA 0.802 53.895 53.050 0.071 0.000 0.870 104 N CB 0.024 38.555 38.487 0.073 0.000 0.979 104 N HN 0.049 nan 8.380 nan 0.000 0.431 105 N N 0.202 119.010 118.700 0.180 0.000 2.733 105 N HA 0.185 4.925 4.740 -0.000 0.000 0.271 105 N C -2.255 173.487 175.510 0.386 0.000 1.720 105 N CA -1.693 51.503 53.050 0.244 0.000 0.803 105 N CB 1.016 39.658 38.487 0.258 0.000 1.208 105 N HN -0.105 nan 8.380 nan 0.000 0.498 106 P HA -0.090 nan 4.420 nan 0.000 0.219 106 P C 0.355 177.900 177.300 0.409 0.000 1.146 106 P CA 1.105 64.403 63.100 0.330 0.000 0.808 106 P CB 0.612 32.402 31.700 0.149 0.000 0.779 107 E N -0.485 119.852 120.200 0.228 0.000 2.481 107 E HA 0.200 4.550 4.350 -0.000 0.000 0.195 107 E C 1.178 177.750 176.600 -0.047 0.000 1.047 107 E CA 0.506 56.964 56.400 0.097 0.000 0.867 107 E CB -1.046 28.685 29.700 0.051 0.000 0.858 107 E HN 0.223 nan 8.360 nan 0.000 0.513 108 G N 1.593 110.348 108.800 -0.075 0.000 2.370 108 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.293 108 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.293 108 G C -0.044 174.659 174.900 -0.328 0.000 0.992 108 G CA 0.534 45.319 45.100 -0.526 0.000 1.247 108 G HN 0.297 nan 8.290 nan 0.000 0.505 109 S N 0.617 116.231 115.700 -0.145 0.000 2.568 109 S HA 0.714 5.184 4.470 -0.000 0.000 0.302 109 S C 0.267 174.852 174.600 -0.025 0.000 1.082 109 S CA -0.440 57.683 58.200 -0.128 0.000 1.009 109 S CB 1.554 64.723 63.200 -0.051 0.000 1.069 109 S HN 0.987 nan 8.310 nan 0.000 0.500 110 H N -1.279 117.750 119.070 -0.069 0.000 2.750 110 H HA -0.116 4.440 4.556 -0.000 0.000 0.327 110 H C -0.628 174.671 175.328 -0.047 0.000 1.199 110 H CA 0.833 56.854 56.048 -0.044 0.000 1.149 110 H CB -1.626 28.124 29.762 -0.020 0.000 1.543 110 H HN 0.713 nan 8.280 nan 0.000 0.427 111 V N 1.005 120.905 119.914 -0.024 0.000 2.789 111 V HA 0.659 4.779 4.120 -0.000 0.000 0.311 111 V C -0.413 175.653 176.094 -0.047 0.000 1.073 111 V CA -0.995 61.281 62.300 -0.040 0.000 0.921 111 V CB 2.635 34.378 31.823 -0.133 0.000 1.009 111 V HN 0.402 nan 8.190 nan 0.000 0.426 112 R N 4.631 125.123 120.500 -0.013 0.000 2.360 112 R HA 0.658 4.998 4.340 -0.000 0.000 0.318 112 R C -1.607 174.684 176.300 -0.015 0.000 0.950 112 R CA -0.344 55.749 56.100 -0.012 0.000 0.837 112 R CB 1.567 31.879 30.300 0.019 0.000 1.165 112 R HN 0.618 nan 8.270 nan 0.000 0.458 113 V N 6.547 126.439 119.914 -0.037 0.000 2.455 113 V HA 0.330 4.449 4.120 -0.000 0.000 0.273 113 V C 0.051 176.122 176.094 -0.039 0.000 1.045 113 V CA -0.226 62.053 62.300 -0.035 0.000 0.976 113 V CB 0.936 32.730 31.823 -0.049 0.000 0.993 113 V HN 0.601 nan 8.190 nan 0.000 0.475 114 I N 6.484 127.040 120.570 -0.022 0.000 2.466 114 I HA 0.582 4.752 4.170 -0.000 0.000 0.289 114 I C 0.078 176.180 176.117 -0.024 0.000 1.026 114 I CA -0.429 60.854 61.300 -0.029 0.000 1.078 114 I CB 1.886 39.895 38.000 0.015 0.000 1.249 114 I HN 0.775 nan 8.210 nan 0.000 0.429 115 R N 0.000 120.475 120.500 -0.041 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 115 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535