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 1q82_1_P DATA FIRST_RESID 1 DATA SEQUENCE SKTNPRLSSL IADLKSAARS SGGAVWGDVA ERLEKPRRTH AEVNLGRIER DATA SEQUENCE YAQEDETVVV PGKVLGSGVL QKDVTVAAVD FSGTAETKID QVGEAVSLEQ DATA SEQUENCE AIENNPEGSH VRVIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.602 174.600 0.004 0.000 1.055 1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 K N 0.830 121.235 120.400 0.009 0.000 2.126 2 K HA 0.501 4.821 4.320 -0.000 0.000 0.257 2 K C 0.712 177.317 176.600 0.007 0.000 1.007 2 K CA -0.244 56.050 56.287 0.011 0.000 0.928 2 K CB 1.165 33.678 32.500 0.023 0.000 1.013 2 K HN 0.221 nan 8.250 nan 0.000 0.473 3 T N 0.181 114.739 114.554 0.006 0.000 3.038 3 T HA -0.032 4.318 4.350 -0.000 0.000 0.244 3 T C 0.538 175.241 174.700 0.006 0.000 1.016 3 T CA 0.087 62.190 62.100 0.004 0.000 1.098 3 T CB 0.014 68.882 68.868 0.001 0.000 0.954 3 T HN 0.421 nan 8.240 nan 0.000 0.469 4 N N 2.727 121.432 118.700 0.009 0.000 2.423 4 N HA 0.040 4.779 4.740 -0.000 0.000 0.275 4 N C -2.097 173.417 175.510 0.007 0.000 1.283 4 N CA -1.388 51.667 53.050 0.009 0.000 0.932 4 N CB 1.500 39.995 38.487 0.014 0.000 1.185 4 N HN 0.100 nan 8.380 nan 0.000 0.483 5 P HA -0.106 nan 4.420 nan 0.000 0.218 5 P C 1.078 178.378 177.300 -0.000 0.000 1.148 5 P CA 1.220 64.321 63.100 0.002 0.000 0.822 5 P CB 0.344 32.044 31.700 0.001 0.000 0.784 6 R N -0.845 119.656 120.500 0.000 0.000 2.062 6 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 6 R C 2.209 178.506 176.300 -0.005 0.000 1.136 6 R CA 1.074 57.172 56.100 -0.003 0.000 0.948 6 R CB -1.607 28.693 30.300 -0.000 0.000 0.845 6 R HN 0.190 nan 8.270 nan 0.000 0.430 7 L N 1.069 122.293 121.223 0.002 0.000 2.079 7 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 7 L C 2.374 179.245 176.870 0.002 0.000 1.081 7 L CA 1.756 56.599 54.840 0.004 0.000 0.752 7 L CB -0.614 41.460 42.059 0.025 0.000 0.896 7 L HN 0.040 nan 8.230 nan 0.000 0.433 8 S N -1.399 114.303 115.700 0.004 0.000 2.355 8 S HA -0.169 4.301 4.470 -0.000 0.000 0.222 8 S C 2.064 176.660 174.600 -0.006 0.000 1.031 8 S CA 1.568 59.770 58.200 0.003 0.000 0.993 8 S CB -0.340 62.862 63.200 0.004 0.000 0.859 8 S HN 0.673 nan 8.310 nan 0.000 0.453 9 S N 1.679 117.372 115.700 -0.011 0.000 2.368 9 S HA -0.053 4.417 4.470 -0.000 0.000 0.224 9 S C 1.734 176.316 174.600 -0.031 0.000 1.029 9 S CA 1.187 59.376 58.200 -0.018 0.000 0.988 9 S CB -0.611 62.578 63.200 -0.018 0.000 0.838 9 S HN 0.484 nan 8.310 nan 0.000 0.462 10 L N 2.392 123.594 121.223 -0.036 0.000 1.990 10 L HA -0.064 4.276 4.340 -0.000 0.000 0.213 10 L C 1.907 178.742 176.870 -0.058 0.000 1.072 10 L CA 1.676 56.481 54.840 -0.057 0.000 0.755 10 L CB -0.832 41.194 42.059 -0.056 0.000 0.889 10 L HN 0.290 nan 8.230 nan 0.000 0.432 11 I N -0.229 120.319 120.570 -0.036 0.000 2.264 11 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 11 I C 2.540 178.645 176.117 -0.019 0.000 1.111 11 I CA 1.289 62.575 61.300 -0.025 0.000 1.382 11 I CB -0.625 37.370 38.000 -0.007 0.000 1.060 11 I HN 0.432 nan 8.210 nan 0.000 0.418 12 A N 0.218 123.026 122.820 -0.019 0.000 1.968 12 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 12 A C 1.908 179.478 177.584 -0.024 0.000 1.169 12 A CA 1.682 53.710 52.037 -0.014 0.000 0.638 12 A CB -0.394 18.599 19.000 -0.012 0.000 0.812 12 A HN 0.334 nan 8.150 nan 0.000 0.446 13 D N 0.109 120.482 120.400 -0.045 0.000 2.149 13 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 13 D C 1.905 178.152 176.300 -0.088 0.000 0.972 13 D CA 0.738 54.697 54.000 -0.068 0.000 0.835 13 D CB -0.332 40.413 40.800 -0.091 0.000 0.966 13 D HN 0.418 nan 8.370 nan 0.000 0.476 14 L N 0.606 121.773 121.223 -0.093 0.000 2.079 14 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 14 L C 2.339 179.224 176.870 0.025 0.000 1.081 14 L CA 1.235 56.027 54.840 -0.081 0.000 0.752 14 L CB -0.123 41.913 42.059 -0.038 0.000 0.896 14 L HN -0.018 nan 8.230 nan 0.000 0.433 15 K N -0.951 119.461 120.400 0.021 0.000 1.991 15 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 15 K C 2.322 178.948 176.600 0.043 0.000 1.045 15 K CA 1.425 57.738 56.287 0.043 0.000 0.937 15 K CB -0.371 32.145 32.500 0.026 0.000 0.720 15 K HN 0.022 nan 8.250 nan 0.000 0.438 16 S N 0.445 116.156 115.700 0.019 0.000 2.407 16 S HA -0.234 4.236 4.470 -0.000 0.000 0.235 16 S C 1.872 176.495 174.600 0.038 0.000 1.036 16 S CA 1.486 59.697 58.200 0.019 0.000 1.013 16 S CB -0.201 62.999 63.200 0.001 0.000 0.820 16 S HN 0.421 nan 8.310 nan 0.000 0.476 17 A N 0.457 123.305 122.820 0.047 0.000 1.935 17 A HA 0.460 4.780 4.320 -0.000 0.000 0.214 17 A C 2.358 180.063 177.584 0.201 0.000 1.178 17 A CA 1.266 53.366 52.037 0.106 0.000 0.640 17 A CB -1.053 17.977 19.000 0.049 0.000 0.825 17 A HN 0.648 nan 8.150 nan 0.000 0.447 18 A N 0.022 122.969 122.820 0.211 0.000 1.969 18 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 18 A C 2.235 179.877 177.584 0.098 0.000 1.169 18 A CA 1.473 53.621 52.037 0.184 0.000 0.635 18 A CB -0.326 18.774 19.000 0.168 0.000 0.810 18 A HN 0.549 nan 8.150 nan 0.000 0.445 19 R N -0.627 119.919 120.500 0.077 0.000 2.052 19 R HA 0.021 4.361 4.340 -0.000 0.000 0.224 19 R C 2.577 178.904 176.300 0.045 0.000 1.149 19 R CA 1.382 57.512 56.100 0.049 0.000 0.962 19 R CB -0.464 29.859 30.300 0.038 0.000 0.856 19 R HN 0.451 nan 8.270 nan 0.000 0.433 20 S N 0.825 116.554 115.700 0.049 0.000 2.361 20 S HA -0.063 4.407 4.470 -0.000 0.000 0.214 20 S C 1.081 175.711 174.600 0.050 0.000 1.034 20 S CA 0.936 59.161 58.200 0.043 0.000 1.025 20 S CB -0.180 63.044 63.200 0.041 0.000 0.996 20 S HN 0.199 nan 8.310 nan 0.000 0.422 21 S N 0.469 116.213 115.700 0.072 0.000 2.596 21 S HA 0.349 4.819 4.470 -0.000 0.000 0.260 21 S C 1.436 176.072 174.600 0.060 0.000 1.336 21 S CA -0.036 58.209 58.200 0.076 0.000 0.993 21 S CB 0.510 63.781 63.200 0.119 0.000 0.923 21 S HN 0.566 nan 8.310 nan 0.000 0.567 22 G N 0.103 108.926 108.800 0.037 0.000 2.956 22 G HA2 0.308 4.268 3.960 -0.000 0.000 0.207 22 G HA3 0.308 4.268 3.960 -0.000 0.000 0.207 22 G C 0.653 175.541 174.900 -0.019 0.000 1.162 22 G CA -0.017 45.088 45.100 0.008 0.000 0.796 22 G HN 0.824 nan 8.290 nan 0.000 0.527 23 G N -1.083 107.714 108.800 -0.005 0.000 2.562 23 G HA2 0.411 4.371 3.960 -0.000 0.000 0.233 23 G HA3 0.411 4.371 3.960 -0.000 0.000 0.233 23 G C 0.785 175.626 174.900 -0.098 0.000 1.266 23 G CA 0.377 45.410 45.100 -0.112 0.000 0.852 23 G HN 0.590 nan 8.290 nan 0.000 0.581 24 A N 0.598 123.302 122.820 -0.192 0.000 2.263 24 A HA 0.299 4.619 4.320 -0.000 0.000 0.200 24 A C 2.167 179.667 177.584 -0.140 0.000 1.428 24 A CA 1.128 53.096 52.037 -0.116 0.000 1.050 24 A CB -0.103 18.833 19.000 -0.107 0.000 1.226 24 A HN 1.266 nan 8.150 nan 0.000 0.501 25 V N -3.024 116.705 119.914 -0.309 0.000 2.307 25 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 25 V C 2.159 178.230 176.094 -0.038 0.000 1.045 25 V CA 1.641 63.764 62.300 -0.296 0.000 1.024 25 V CB -1.759 29.695 31.823 -0.616 0.000 0.651 25 V HN 0.672 nan 8.190 nan 0.000 0.449 26 W N 1.536 122.828 121.300 -0.013 0.000 2.321 26 W HA -0.030 4.630 4.660 -0.000 0.000 0.306 26 W C 2.693 179.201 176.519 -0.018 0.000 1.217 26 W CA 0.577 57.914 57.345 -0.014 0.000 1.257 26 W CB -0.738 28.717 29.460 -0.008 0.000 1.145 26 W HN 0.381 nan 8.180 nan 0.000 0.509 27 G N -0.336 108.592 108.800 0.215 0.000 2.422 27 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 27 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 27 G C 0.861 175.806 174.900 0.074 0.000 1.140 27 G CA 1.405 46.574 45.100 0.114 0.000 0.775 27 G HN 0.174 nan 8.290 nan 0.000 0.545 28 D N -0.269 120.165 120.400 0.058 0.000 2.117 28 D HA -0.066 4.574 4.640 -0.000 0.000 0.198 28 D C 2.668 178.991 176.300 0.039 0.000 0.982 28 D CA 0.559 54.575 54.000 0.027 0.000 0.828 28 D CB 0.056 40.852 40.800 -0.006 0.000 0.967 28 D HN 0.127 nan 8.370 nan 0.000 0.464 29 V N 0.547 120.512 119.914 0.084 0.000 2.427 29 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 29 V C 2.422 178.531 176.094 0.025 0.000 1.051 29 V CA 1.566 63.907 62.300 0.068 0.000 1.048 29 V CB -0.709 31.210 31.823 0.160 0.000 0.666 29 V HN 0.254 nan 8.190 nan 0.000 0.456 30 A N -0.131 122.722 122.820 0.054 0.000 1.908 30 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 30 A C 2.166 179.757 177.584 0.011 0.000 1.181 30 A CA 2.022 54.073 52.037 0.024 0.000 0.627 30 A CB -0.467 18.558 19.000 0.043 0.000 0.818 30 A HN 0.623 nan 8.150 nan 0.000 0.445 31 E N -1.187 119.025 120.200 0.019 0.000 2.150 31 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 31 E C 2.236 178.847 176.600 0.019 0.000 0.985 31 E CA 1.086 57.498 56.400 0.019 0.000 0.814 31 E CB -0.070 29.641 29.700 0.019 0.000 0.752 31 E HN 0.455 nan 8.360 nan 0.000 0.466 32 R N 1.203 121.701 120.500 -0.003 0.000 2.119 32 R HA -0.010 4.330 4.340 -0.000 0.000 0.222 32 R C 1.847 178.111 176.300 -0.061 0.000 1.088 32 R CA 1.012 57.106 56.100 -0.010 0.000 0.984 32 R CB -0.447 29.831 30.300 -0.036 0.000 0.884 32 R HN 0.170 nan 8.270 nan 0.000 0.447 33 L N 0.119 121.253 121.223 -0.148 0.000 2.217 33 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 33 L C 1.970 178.907 176.870 0.112 0.000 1.107 33 L CA 1.260 55.948 54.840 -0.253 0.000 0.783 33 L CB -0.362 41.584 42.059 -0.187 0.000 0.919 33 L HN 0.292 nan 8.230 nan 0.000 0.442 34 E N 0.136 120.384 120.200 0.080 0.000 2.274 34 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 34 E C 0.511 177.183 176.600 0.119 0.000 0.996 34 E CA 0.439 56.894 56.400 0.091 0.000 0.840 34 E CB 0.273 30.002 29.700 0.049 0.000 0.772 34 E HN 0.403 nan 8.360 nan 0.000 0.491 35 K N 1.197 121.695 120.400 0.164 0.000 2.138 35 K HA 0.152 4.472 4.320 -0.000 0.000 0.251 35 K C -2.520 174.139 176.600 0.098 0.000 1.015 35 K CA -1.876 54.487 56.287 0.127 0.000 0.917 35 K CB 0.169 32.741 32.500 0.119 0.000 1.021 35 K HN -0.203 nan 8.250 nan 0.000 0.485 36 P HA -0.066 nan 4.420 nan 0.000 0.263 36 P C 0.026 177.109 177.300 -0.362 0.000 1.175 36 P CA 0.499 63.522 63.100 -0.127 0.000 0.761 36 P CB 0.420 32.077 31.700 -0.072 0.000 0.794 37 R N 3.265 123.463 120.500 -0.503 0.000 2.153 37 R HA -0.266 4.074 4.340 -0.000 0.000 0.252 37 R C 2.249 178.309 176.300 -0.400 0.000 1.158 37 R CA 2.029 57.692 56.100 -0.729 0.000 0.975 37 R CB -0.409 29.691 30.300 -0.334 0.000 0.871 37 R HN 0.583 nan 8.270 nan 0.000 0.450 38 R N 0.233 120.611 120.500 -0.204 0.000 2.159 38 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 38 R C 1.819 178.091 176.300 -0.047 0.000 1.131 38 R CA 1.851 57.894 56.100 -0.095 0.000 0.982 38 R CB -0.757 29.507 30.300 -0.060 0.000 0.868 38 R HN 0.239 nan 8.270 nan 0.000 0.453 39 T N -2.502 112.029 114.554 -0.039 0.000 3.081 39 T HA 0.031 4.381 4.350 -0.000 0.000 0.255 39 T C 0.592 175.385 174.700 0.155 0.000 1.113 39 T CA -0.181 61.950 62.100 0.052 0.000 1.082 39 T CB -0.430 68.480 68.868 0.069 0.000 0.939 39 T HN 0.372 nan 8.240 nan 0.000 0.506 40 H N 1.186 120.251 119.070 -0.009 0.000 2.801 40 H HA 0.466 5.022 4.556 -0.000 0.000 0.377 40 H C 0.554 175.873 175.328 -0.014 0.000 1.304 40 H CA -0.496 55.545 56.048 -0.012 0.000 1.451 40 H CB 0.456 30.208 29.762 -0.017 0.000 1.474 40 H HN 0.427 nan 8.280 nan 0.000 0.620 41 A N 1.457 124.331 122.820 0.091 0.000 2.331 41 A HA 0.211 4.531 4.320 -0.000 0.000 0.283 41 A C -0.297 177.301 177.584 0.023 0.000 1.142 41 A CA -0.572 51.487 52.037 0.036 0.000 0.812 41 A CB 0.266 19.268 19.000 0.003 0.000 1.074 41 A HN 0.783 nan 8.150 nan 0.000 0.497 42 E N 1.921 122.133 120.200 0.021 0.000 2.437 42 E HA 0.414 4.764 4.350 -0.000 0.000 0.238 42 E C -1.317 175.292 176.600 0.015 0.000 0.969 42 E CA -0.389 56.018 56.400 0.012 0.000 0.759 42 E CB 1.630 31.340 29.700 0.018 0.000 1.283 42 E HN 0.397 nan 8.360 nan 0.000 0.416 43 V N 2.581 122.500 119.914 0.009 0.000 2.483 43 V HA 0.312 4.432 4.120 -0.000 0.000 0.295 43 V C 0.308 176.422 176.094 0.033 0.000 1.035 43 V CA -1.042 61.273 62.300 0.026 0.000 0.896 43 V CB 1.446 33.288 31.823 0.031 0.000 0.986 43 V HN 0.559 nan 8.190 nan 0.000 0.447 44 N N 2.336 121.059 118.700 0.040 0.000 2.476 44 N HA 0.461 5.201 4.740 -0.000 0.000 0.276 44 N C 1.094 176.632 175.510 0.047 0.000 1.204 44 N CA -0.642 52.433 53.050 0.041 0.000 0.974 44 N CB 2.043 40.549 38.487 0.033 0.000 1.204 44 N HN 0.500 nan 8.380 nan 0.000 0.543 45 L N 0.551 121.801 121.223 0.046 0.000 2.079 45 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 45 L C 2.369 179.252 176.870 0.023 0.000 1.081 45 L CA 1.340 56.206 54.840 0.043 0.000 0.752 45 L CB -0.840 41.243 42.059 0.039 0.000 0.896 45 L HN 0.688 nan 8.230 nan 0.000 0.433 46 G N -0.018 108.790 108.800 0.013 0.000 2.505 46 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.220 46 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.220 46 G C 1.813 176.695 174.900 -0.029 0.000 1.145 46 G CA 0.942 46.036 45.100 -0.010 0.000 0.761 46 G HN 0.298 nan 8.290 nan 0.000 0.571 47 R N -0.168 120.337 120.500 0.009 0.000 2.093 47 R HA 0.153 4.493 4.340 -0.000 0.000 0.224 47 R C 2.619 178.949 176.300 0.050 0.000 1.101 47 R CA 0.611 56.731 56.100 0.033 0.000 0.979 47 R CB -0.226 30.146 30.300 0.119 0.000 0.877 47 R HN 0.430 nan 8.270 nan 0.000 0.441 48 I N 0.798 121.403 120.570 0.059 0.000 2.179 48 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 48 I C 2.330 178.466 176.117 0.031 0.000 1.088 48 I CA 1.440 62.783 61.300 0.072 0.000 1.357 48 I CB -0.341 37.704 38.000 0.075 0.000 1.051 48 I HN 0.234 nan 8.210 nan 0.000 0.409 49 E N 1.546 121.743 120.200 -0.005 0.000 2.153 49 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 49 E C 2.239 178.786 176.600 -0.089 0.000 0.988 49 E CA 1.362 57.744 56.400 -0.030 0.000 0.811 49 E CB -0.206 29.476 29.700 -0.030 0.000 0.746 49 E HN 0.261 nan 8.360 nan 0.000 0.466 50 R N -1.378 119.007 120.500 -0.192 0.000 2.119 50 R HA -0.066 4.274 4.340 -0.000 0.000 0.222 50 R C 0.948 176.960 176.300 -0.481 0.000 1.088 50 R CA 1.324 57.175 56.100 -0.415 0.000 0.984 50 R CB -0.015 29.865 30.300 -0.700 0.000 0.884 50 R HN 0.350 nan 8.270 nan 0.000 0.447 51 Y N -1.232 119.077 120.300 0.015 0.000 2.500 51 Y HA 0.437 4.987 4.550 -0.000 0.000 0.246 51 Y C 0.533 176.442 175.900 0.016 0.000 1.146 51 Y CA -0.477 57.631 58.100 0.013 0.000 1.230 51 Y CB 0.835 39.301 38.460 0.010 0.000 1.214 51 Y HN 0.049 nan 8.280 nan 0.000 0.526 52 A N 1.410 124.303 122.820 0.122 0.000 2.257 52 A HA 0.689 5.009 4.320 -0.000 0.000 0.289 52 A C -0.255 177.368 177.584 0.065 0.000 1.095 52 A CA -0.345 51.748 52.037 0.093 0.000 0.836 52 A CB 0.538 19.585 19.000 0.078 0.000 1.111 52 A HN 0.363 nan 8.150 nan 0.000 0.497 53 Q N -0.026 119.808 119.800 0.058 0.000 2.353 53 Q HA 0.475 4.815 4.340 -0.000 0.000 0.275 53 Q C -1.325 174.700 176.000 0.042 0.000 1.029 53 Q CA -0.743 55.087 55.803 0.045 0.000 0.848 53 Q CB 1.189 29.955 28.738 0.047 0.000 1.390 53 Q HN 0.680 nan 8.270 nan 0.000 0.401 54 E N 1.456 121.675 120.200 0.031 0.000 2.437 54 E HA -0.092 4.258 4.350 -0.000 0.000 0.263 54 E C -0.447 176.169 176.600 0.026 0.000 1.030 54 E CA 0.793 57.208 56.400 0.026 0.000 0.934 54 E CB 0.251 29.961 29.700 0.016 0.000 0.943 54 E HN 0.684 nan 8.360 nan 0.000 0.444 55 D N 1.322 121.734 120.400 0.020 0.000 3.090 55 D HA -0.192 4.448 4.640 -0.000 0.000 0.215 55 D C -0.413 175.905 176.300 0.031 0.000 1.140 55 D CA 1.182 55.187 54.000 0.008 0.000 0.937 55 D CB -0.643 40.148 40.800 -0.015 0.000 1.108 55 D HN 0.552 nan 8.370 nan 0.000 0.420 56 E N 0.695 120.928 120.200 0.056 0.000 2.279 56 E HA 0.241 4.591 4.350 -0.000 0.000 0.252 56 E C -0.835 175.811 176.600 0.077 0.000 0.894 56 E CA -0.307 56.143 56.400 0.083 0.000 0.785 56 E CB 0.905 30.653 29.700 0.079 0.000 1.237 56 E HN -0.160 nan 8.360 nan 0.000 0.418 57 T N 2.716 117.323 114.554 0.088 0.000 2.867 57 T HA 0.049 4.399 4.350 -0.000 0.000 0.297 57 T C 0.150 174.907 174.700 0.094 0.000 0.989 57 T CA -0.136 62.023 62.100 0.098 0.000 1.159 57 T CB 0.576 69.519 68.868 0.126 0.000 0.928 57 T HN 0.191 nan 8.240 nan 0.000 0.538 58 V N 5.319 125.294 119.914 0.102 0.000 2.455 58 V HA 0.197 4.316 4.120 -0.000 0.000 0.273 58 V C 0.292 176.455 176.094 0.116 0.000 1.045 58 V CA -0.413 61.946 62.300 0.098 0.000 0.976 58 V CB 1.111 32.996 31.823 0.103 0.000 0.993 58 V HN 0.649 nan 8.190 nan 0.000 0.475 59 V N 6.388 126.360 119.914 0.096 0.000 2.357 59 V HA 0.357 4.477 4.120 -0.000 0.000 0.284 59 V C -0.104 176.030 176.094 0.067 0.000 1.018 59 V CA -0.517 61.852 62.300 0.116 0.000 0.841 59 V CB 1.832 33.743 31.823 0.147 0.000 0.991 59 V HN 0.595 nan 8.190 nan 0.000 0.437 60 V N 8.251 128.189 119.914 0.041 0.000 2.328 60 V HA 0.327 4.447 4.120 -0.000 0.000 0.278 60 V C -1.720 174.352 176.094 -0.037 0.000 1.021 60 V CA -1.513 60.782 62.300 -0.009 0.000 0.838 60 V CB 1.924 33.715 31.823 -0.053 0.000 0.999 60 V HN 0.758 nan 8.190 nan 0.000 0.447 61 P HA 0.266 nan 4.420 nan 0.000 0.228 61 P C 0.399 177.623 177.300 -0.126 0.000 1.748 61 P CA 0.631 63.687 63.100 -0.074 0.000 0.909 61 P CB 0.540 32.207 31.700 -0.055 0.000 1.882 62 G N 0.081 108.810 108.800 -0.118 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 -1.631 173.191 174.900 -0.131 0.000 1.181 62 G CA -0.403 44.640 45.100 -0.096 0.000 1.150 62 G HN 0.255 nan 8.290 nan 0.000 0.561 63 K N -0.176 120.159 120.400 -0.108 0.000 2.375 63 K HA 0.697 5.017 4.320 -0.000 0.000 0.249 63 K C -1.419 175.093 176.600 -0.147 0.000 0.942 63 K CA -0.582 55.605 56.287 -0.168 0.000 0.806 63 K CB 2.571 35.020 32.500 -0.085 0.000 1.227 63 K HN 0.293 nan 8.250 nan 0.000 0.430 64 V N 4.875 124.660 119.914 -0.216 0.000 2.435 64 V HA 0.443 4.563 4.120 -0.000 0.000 0.290 64 V C -0.261 175.847 176.094 0.024 0.000 1.030 64 V CA -0.829 61.425 62.300 -0.076 0.000 0.881 64 V CB 1.285 33.083 31.823 -0.042 0.000 0.983 64 V HN 0.644 nan 8.190 nan 0.000 0.445 65 L N 2.955 124.204 121.223 0.044 0.000 2.333 65 L HA 0.602 4.942 4.340 -0.000 0.000 0.269 65 L C 1.274 178.183 176.870 0.064 0.000 1.010 65 L CA -0.612 54.260 54.840 0.053 0.000 0.818 65 L CB 1.765 43.844 42.059 0.033 0.000 1.306 65 L HN 0.758 nan 8.230 nan 0.000 0.430 66 G N 0.496 109.331 108.800 0.059 0.000 3.332 66 G HA2 0.044 4.004 3.960 -0.000 0.000 0.242 66 G HA3 0.044 4.004 3.960 -0.000 0.000 0.242 66 G C 0.361 175.282 174.900 0.036 0.000 1.276 66 G CA -0.036 45.095 45.100 0.052 0.000 0.988 66 G HN 0.442 nan 8.290 nan 0.000 0.517 67 S N -0.061 115.659 115.700 0.032 0.000 2.565 67 S HA 0.648 5.118 4.470 -0.000 0.000 0.274 67 S C 0.794 175.407 174.600 0.021 0.000 1.309 67 S CA 0.606 58.820 58.200 0.023 0.000 1.043 67 S CB 1.119 64.331 63.200 0.021 0.000 0.939 67 S HN 1.286 nan 8.310 nan 0.000 0.504 68 G N 1.389 110.197 108.800 0.014 0.000 2.660 68 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.247 68 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.247 68 G C -1.245 173.660 174.900 0.008 0.000 1.328 68 G CA -0.559 44.546 45.100 0.009 0.000 0.884 68 G HN 0.928 nan 8.290 nan 0.000 0.531 69 V N 0.109 120.024 119.914 0.002 0.000 2.604 69 V HA 0.741 4.861 4.120 -0.000 0.000 0.305 69 V C -0.154 175.940 176.094 -0.000 0.000 1.043 69 V CA -0.601 61.700 62.300 0.001 0.000 0.888 69 V CB 1.560 33.382 31.823 -0.003 0.000 0.995 69 V HN 1.196 nan 8.190 nan 0.000 0.429 70 L N 3.933 125.160 121.223 0.005 0.000 2.349 70 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 70 L C 0.470 177.342 176.870 0.003 0.000 0.996 70 L CA 0.668 55.511 54.840 0.006 0.000 0.825 70 L CB 1.800 43.870 42.059 0.019 0.000 1.243 70 L HN 0.736 nan 8.230 nan 0.000 0.412 71 Q N 2.499 122.299 119.800 -0.000 0.000 2.431 71 Q HA 0.229 4.569 4.340 -0.000 0.000 0.244 71 Q C -0.203 175.798 176.000 0.001 0.000 0.880 71 Q CA -0.098 55.704 55.803 -0.001 0.000 0.954 71 Q CB 0.622 29.357 28.738 -0.005 0.000 1.105 71 Q HN 0.556 nan 8.270 nan 0.000 0.558 72 K N 2.293 122.694 120.400 0.003 0.000 2.485 72 K HA -0.038 4.282 4.320 -0.000 0.000 0.277 72 K C -0.362 176.245 176.600 0.010 0.000 0.990 72 K CA 0.199 56.490 56.287 0.007 0.000 0.994 72 K CB 0.280 32.787 32.500 0.011 0.000 0.906 72 K HN -0.030 nan 8.250 nan 0.000 0.488 73 D N 3.458 123.863 120.400 0.009 0.000 2.517 73 D HA 0.113 4.753 4.640 -0.000 0.000 0.220 73 D C -0.490 175.820 176.300 0.016 0.000 1.158 73 D CA -0.547 53.458 54.000 0.009 0.000 0.992 73 D CB 0.028 40.831 40.800 0.004 0.000 1.058 73 D HN 0.264 nan 8.370 nan 0.000 0.516 74 V N 0.248 120.176 119.914 0.023 0.000 3.096 74 V HA 0.712 4.832 4.120 -0.000 0.000 0.319 74 V C 0.307 176.425 176.094 0.039 0.000 1.103 74 V CA -0.820 61.501 62.300 0.035 0.000 1.016 74 V CB 1.768 33.619 31.823 0.048 0.000 1.090 74 V HN 0.234 nan 8.190 nan 0.000 0.449 75 T N 1.788 116.374 114.554 0.053 0.000 2.770 75 T HA 0.631 4.981 4.350 -0.000 0.000 0.283 75 T C -0.449 174.310 174.700 0.099 0.000 0.988 75 T CA -0.222 61.915 62.100 0.061 0.000 0.957 75 T CB 1.136 70.040 68.868 0.060 0.000 0.930 75 T HN 0.664 nan 8.240 nan 0.000 0.443 76 V N 2.820 122.809 119.914 0.125 0.000 2.435 76 V HA 0.801 4.921 4.120 -0.000 0.000 0.290 76 V C 0.049 176.320 176.094 0.295 0.000 1.030 76 V CA -0.925 61.497 62.300 0.203 0.000 0.881 76 V CB 1.505 33.482 31.823 0.256 0.000 0.983 76 V HN 1.025 nan 8.190 nan 0.000 0.445 77 A N 3.890 126.863 122.820 0.255 0.000 2.319 77 A HA 0.973 5.293 4.320 -0.000 0.000 0.310 77 A C -0.165 177.498 177.584 0.131 0.000 1.152 77 A CA -0.063 52.130 52.037 0.259 0.000 0.783 77 A CB 1.321 20.444 19.000 0.206 0.000 1.184 77 A HN 1.369 nan 8.150 nan 0.000 0.474 78 A N 1.642 124.468 122.820 0.009 0.000 2.564 78 A HA 0.684 5.004 4.320 -0.000 0.000 0.288 78 A C 0.657 178.090 177.584 -0.252 0.000 1.164 78 A CA -0.117 51.745 52.037 -0.292 0.000 0.712 78 A CB 0.212 18.748 19.000 -0.773 0.000 1.303 78 A HN 1.069 nan 8.150 nan 0.000 0.418 79 V N 0.061 119.833 119.914 -0.238 0.000 2.358 79 V HA 0.048 4.168 4.120 -0.000 0.000 0.246 79 V C 0.636 176.641 176.094 -0.148 0.000 1.047 79 V CA 2.594 64.807 62.300 -0.146 0.000 1.035 79 V CB -0.609 31.143 31.823 -0.118 0.000 0.658 79 V HN 0.919 nan 8.190 nan 0.000 0.452 80 D N -2.656 117.564 120.400 -0.299 0.000 2.648 80 D HA 0.417 5.057 4.640 -0.000 0.000 0.244 80 D C -1.757 174.280 176.300 -0.438 0.000 1.244 80 D CA -0.571 53.304 54.000 -0.209 0.000 0.772 80 D CB 1.471 42.246 40.800 -0.041 0.000 1.379 80 D HN -0.061 nan 8.370 nan 0.000 0.428 81 F N 0.802 120.760 119.950 0.013 0.000 2.540 81 F HA 0.461 4.988 4.527 -0.000 0.000 0.317 81 F C 0.924 176.732 175.800 0.013 0.000 1.104 81 F CA -0.970 57.038 58.000 0.015 0.000 0.913 81 F CB 1.830 40.838 39.000 0.013 0.000 1.170 81 F HN 0.213 nan 8.300 nan 0.000 0.450 82 S N 0.543 116.351 115.700 0.180 0.000 2.580 82 S HA 0.264 4.734 4.470 -0.000 0.000 0.266 82 S C 1.329 176.002 174.600 0.122 0.000 1.354 82 S CA -0.158 58.110 58.200 0.114 0.000 1.008 82 S CB 0.955 64.202 63.200 0.079 0.000 0.898 82 S HN 0.961 nan 8.310 nan 0.000 0.555 83 G N 0.473 109.319 108.800 0.077 0.000 2.432 83 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.219 83 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.219 83 G C 1.251 176.177 174.900 0.043 0.000 1.135 83 G CA 1.077 46.209 45.100 0.054 0.000 0.767 83 G HN 0.737 nan 8.290 nan 0.000 0.550 84 T N 1.402 115.984 114.554 0.046 0.000 2.777 84 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 84 T C 2.847 177.574 174.700 0.045 0.000 1.040 84 T CA 1.368 63.490 62.100 0.037 0.000 1.141 84 T CB -0.329 68.559 68.868 0.034 0.000 0.868 84 T HN 0.361 nan 8.240 nan 0.000 0.444 85 A N 1.550 124.417 122.820 0.078 0.000 1.865 85 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 85 A C 2.152 179.779 177.584 0.072 0.000 1.191 85 A CA 2.108 54.211 52.037 0.110 0.000 0.623 85 A CB -0.777 18.341 19.000 0.196 0.000 0.826 85 A HN 0.617 nan 8.150 nan 0.000 0.444 86 E N -1.088 119.140 120.200 0.047 0.000 2.265 86 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 86 E C 1.748 178.293 176.600 -0.091 0.000 0.996 86 E CA 1.513 57.837 56.400 -0.127 0.000 0.832 86 E CB -0.098 29.506 29.700 -0.161 0.000 0.756 86 E HN 0.587 nan 8.360 nan 0.000 0.491 87 T N 0.297 114.832 114.554 -0.032 0.000 2.894 87 T HA -0.017 4.333 4.350 -0.000 0.000 0.258 87 T C 1.588 176.275 174.700 -0.022 0.000 1.043 87 T CA 0.876 62.959 62.100 -0.028 0.000 1.141 87 T CB 0.019 68.880 68.868 -0.011 0.000 0.873 87 T HN 0.131 nan 8.240 nan 0.000 0.449 88 K N 0.732 121.128 120.400 -0.005 0.000 2.097 88 K HA 0.088 4.408 4.320 -0.000 0.000 0.205 88 K C 2.137 178.733 176.600 -0.006 0.000 1.050 88 K CA 0.967 57.254 56.287 0.000 0.000 0.938 88 K CB -0.220 32.289 32.500 0.015 0.000 0.718 88 K HN 0.329 nan 8.250 nan 0.000 0.442 89 I N 1.420 121.982 120.570 -0.013 0.000 2.286 89 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 89 I C 1.429 177.520 176.117 -0.043 0.000 1.104 89 I CA 1.107 62.395 61.300 -0.021 0.000 1.397 89 I CB -0.181 37.801 38.000 -0.029 0.000 1.072 89 I HN 0.093 nan 8.210 nan 0.000 0.417 90 D N 0.566 120.925 120.400 -0.068 0.000 2.350 90 D HA -0.145 4.495 4.640 -0.000 0.000 0.216 90 D C 2.095 178.372 176.300 -0.038 0.000 0.968 90 D CA 0.790 54.752 54.000 -0.064 0.000 0.894 90 D CB -0.078 40.673 40.800 -0.081 0.000 0.909 90 D HN 0.493 nan 8.370 nan 0.000 0.520 91 Q N -0.144 119.640 119.800 -0.028 0.000 2.172 91 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 91 Q C 2.052 178.043 176.000 -0.014 0.000 0.964 91 Q CA 0.977 56.769 55.803 -0.018 0.000 0.855 91 Q CB 0.502 29.232 28.738 -0.013 0.000 0.918 91 Q HN 0.323 nan 8.270 nan 0.000 0.444 92 V N -5.923 113.984 119.914 -0.012 0.000 3.548 92 V HA 0.498 4.618 4.120 -0.000 0.000 0.279 92 V C 0.628 176.718 176.094 -0.006 0.000 1.446 92 V CA 0.430 62.726 62.300 -0.007 0.000 1.023 92 V CB 0.783 32.605 31.823 -0.002 0.000 0.820 92 V HN 0.201 nan 8.190 nan 0.000 0.438 93 G N -0.019 108.774 108.800 -0.012 0.000 3.255 93 G HA2 0.597 4.557 3.960 -0.000 0.000 0.161 93 G HA3 0.597 4.557 3.960 -0.000 0.000 0.161 93 G C -1.375 173.511 174.900 -0.024 0.000 1.173 93 G CA 0.089 45.183 45.100 -0.009 0.000 1.106 93 G HN 0.292 nan 8.290 nan 0.000 0.650 94 E N -0.529 119.655 120.200 -0.026 0.000 2.311 94 E HA 0.556 4.906 4.350 -0.000 0.000 0.281 94 E C -1.005 175.546 176.600 -0.081 0.000 0.905 94 E CA -0.815 55.554 56.400 -0.052 0.000 0.778 94 E CB 1.990 31.673 29.700 -0.029 0.000 1.240 94 E HN 0.698 nan 8.360 nan 0.000 0.410 95 A N 3.343 126.045 122.820 -0.196 0.000 2.289 95 A HA 0.617 4.937 4.320 -0.000 0.000 0.298 95 A C -0.813 176.583 177.584 -0.314 0.000 1.208 95 A CA -0.373 51.407 52.037 -0.428 0.000 0.845 95 A CB 0.854 19.359 19.000 -0.826 0.000 1.125 95 A HN 0.312 nan 8.150 nan 0.000 0.517 96 V N 2.389 122.251 119.914 -0.088 0.000 2.789 96 V HA 0.499 4.619 4.120 -0.000 0.000 0.311 96 V C 0.524 176.762 176.094 0.240 0.000 1.073 96 V CA -0.337 61.994 62.300 0.050 0.000 0.921 96 V CB 2.282 34.145 31.823 0.067 0.000 1.009 96 V HN 1.140 nan 8.190 nan 0.000 0.426 97 S N 3.808 119.607 115.700 0.165 0.000 2.576 97 S HA 0.265 4.735 4.470 -0.000 0.000 0.276 97 S C 0.862 175.502 174.600 0.065 0.000 1.339 97 S CA -0.320 57.981 58.200 0.170 0.000 1.039 97 S CB 0.923 64.179 63.200 0.093 0.000 0.902 97 S HN 0.521 nan 8.310 nan 0.000 0.516 98 L N 1.955 123.186 121.223 0.013 0.000 2.187 98 L HA -0.002 4.338 4.340 -0.000 0.000 0.213 98 L C 2.339 179.092 176.870 -0.196 0.000 1.100 98 L CA 1.770 56.550 54.840 -0.101 0.000 0.765 98 L CB -1.205 40.782 42.059 -0.121 0.000 0.904 98 L HN 0.821 nan 8.230 nan 0.000 0.437 99 E N -1.324 118.803 120.200 -0.122 0.000 2.208 99 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 99 E C 2.180 178.709 176.600 -0.118 0.000 0.988 99 E CA 0.801 57.120 56.400 -0.135 0.000 0.828 99 E CB -0.074 29.579 29.700 -0.079 0.000 0.763 99 E HN 0.566 nan 8.360 nan 0.000 0.478 100 Q N -0.104 119.654 119.800 -0.069 0.000 2.096 100 Q HA 0.038 4.378 4.340 -0.000 0.000 0.197 100 Q C 2.285 178.259 176.000 -0.044 0.000 0.964 100 Q CA 0.999 56.778 55.803 -0.040 0.000 0.838 100 Q CB -0.128 28.606 28.738 -0.006 0.000 0.906 100 Q HN 0.283 nan 8.270 nan 0.000 0.444 101 A N 1.545 124.335 122.820 -0.051 0.000 1.873 101 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 101 A C 2.065 179.593 177.584 -0.094 0.000 1.193 101 A CA 1.400 53.434 52.037 -0.004 0.000 0.629 101 A CB -0.875 18.145 19.000 0.032 0.000 0.826 101 A HN 0.329 nan 8.150 nan 0.000 0.447 102 I N -0.690 119.633 120.570 -0.411 0.000 2.423 102 I HA -0.269 3.901 4.170 -0.000 0.000 0.254 102 I C 2.552 178.578 176.117 -0.152 0.000 1.151 102 I CA 1.906 62.901 61.300 -0.507 0.000 1.421 102 I CB -0.271 37.373 38.000 -0.593 0.000 1.079 102 I HN 0.600 nan 8.210 nan 0.000 0.431 103 E N 0.913 121.058 120.200 -0.091 0.000 2.140 103 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 103 E C 1.535 178.148 176.600 0.021 0.000 0.973 103 E CA 0.532 56.915 56.400 -0.028 0.000 0.829 103 E CB 0.203 29.882 29.700 -0.034 0.000 0.781 103 E HN 0.433 nan 8.360 nan 0.000 0.466 104 N N 1.202 119.925 118.700 0.037 0.000 2.467 104 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 104 N C 0.012 175.584 175.510 0.103 0.000 1.106 104 N CA 0.549 53.635 53.050 0.060 0.000 0.892 104 N CB 0.275 38.795 38.487 0.055 0.000 0.969 104 N HN 0.088 nan 8.380 nan 0.000 0.454 105 N N -0.241 118.554 118.700 0.159 0.000 2.805 105 N HA 0.100 4.840 4.740 -0.000 0.000 0.216 105 N C -2.432 173.299 175.510 0.369 0.000 1.447 105 N CA -0.997 52.190 53.050 0.229 0.000 0.785 105 N CB 0.740 39.382 38.487 0.258 0.000 1.458 105 N HN -0.157 nan 8.380 nan 0.000 0.547 106 P HA -0.052 nan 4.420 nan 0.000 0.225 106 P C 0.324 177.846 177.300 0.370 0.000 1.148 106 P CA 0.993 64.302 63.100 0.349 0.000 0.779 106 P CB 0.582 32.381 31.700 0.165 0.000 0.780 107 E N -0.271 120.055 120.200 0.211 0.000 2.435 107 E HA 0.189 4.539 4.350 -0.000 0.000 0.195 107 E C 1.303 177.864 176.600 -0.066 0.000 1.029 107 E CA 0.561 57.008 56.400 0.078 0.000 0.865 107 E CB -1.023 28.709 29.700 0.052 0.000 0.833 107 E HN 0.213 nan 8.360 nan 0.000 0.510 108 G N 1.591 110.340 108.800 -0.084 0.000 2.372 108 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.297 108 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.297 108 G C -0.056 174.652 174.900 -0.319 0.000 1.005 108 G CA 0.522 45.298 45.100 -0.540 0.000 1.173 108 G HN 0.291 nan 8.290 nan 0.000 0.511 109 S N 0.377 116.012 115.700 -0.109 0.000 2.537 109 S HA 0.694 5.164 4.470 -0.000 0.000 0.301 109 S C 0.313 174.935 174.600 0.037 0.000 1.092 109 S CA -0.428 57.731 58.200 -0.068 0.000 1.048 109 S CB 1.453 64.687 63.200 0.057 0.000 1.053 109 S HN 0.897 nan 8.310 nan 0.000 0.501 110 H N -1.205 117.827 119.070 -0.064 0.000 2.750 110 H HA -0.116 4.440 4.556 -0.000 0.000 0.327 110 H C -0.622 174.683 175.328 -0.039 0.000 1.199 110 H CA 0.816 56.842 56.048 -0.038 0.000 1.149 110 H CB -1.615 28.139 29.762 -0.014 0.000 1.543 110 H HN 0.730 nan 8.280 nan 0.000 0.427 111 V N 0.903 120.800 119.914 -0.028 0.000 2.789 111 V HA 0.706 4.826 4.120 -0.000 0.000 0.311 111 V C -0.501 175.564 176.094 -0.047 0.000 1.073 111 V CA -0.985 61.294 62.300 -0.035 0.000 0.921 111 V CB 2.704 34.444 31.823 -0.138 0.000 1.009 111 V HN 0.443 nan 8.190 nan 0.000 0.426 112 R N 4.454 124.950 120.500 -0.007 0.000 2.480 112 R HA 0.720 5.060 4.340 -0.000 0.000 0.306 112 R C -1.798 174.502 176.300 0.000 0.000 0.958 112 R CA -0.370 55.726 56.100 -0.007 0.000 0.861 112 R CB 1.907 32.221 30.300 0.022 0.000 1.171 112 R HN 0.642 nan 8.270 nan 0.000 0.445 113 V N 6.422 126.323 119.914 -0.022 0.000 2.432 113 V HA 0.363 4.483 4.120 -0.000 0.000 0.271 113 V C 0.057 176.147 176.094 -0.007 0.000 1.046 113 V CA -0.367 61.926 62.300 -0.012 0.000 0.945 113 V CB 0.975 32.781 31.823 -0.030 0.000 0.992 113 V HN 0.614 nan 8.190 nan 0.000 0.471 114 I N 6.216 126.795 120.570 0.016 0.000 2.509 114 I HA 0.677 4.847 4.170 -0.000 0.000 0.293 114 I C 0.054 176.183 176.117 0.019 0.000 1.020 114 I CA -0.478 60.838 61.300 0.026 0.000 1.088 114 I CB 1.983 40.025 38.000 0.069 0.000 1.267 114 I HN 0.819 nan 8.210 nan 0.000 0.430 115 R N 0.000 120.509 120.500 0.015 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.108 56.100 0.014 0.000 0.921 115 R CB 0.000 30.301 30.300 0.002 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535