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 1kd1_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 0.000 174.600 174.600 0.001 0.000 1.055 1 S CA 0.000 58.201 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 0.998 121.401 120.400 0.006 0.000 2.202 2 K HA 0.514 4.834 4.320 -0.000 0.000 0.264 2 K C 0.781 177.383 176.600 0.004 0.000 1.010 2 K CA -0.164 56.127 56.287 0.007 0.000 0.940 2 K CB 1.098 33.608 32.500 0.018 0.000 0.983 2 K HN 0.251 nan 8.250 nan 0.000 0.475 3 T N 0.167 114.722 114.554 0.002 0.000 3.038 3 T HA -0.023 4.327 4.350 -0.000 0.000 0.244 3 T C 0.504 175.206 174.700 0.003 0.000 1.016 3 T CA 0.067 62.167 62.100 0.001 0.000 1.098 3 T CB 0.039 68.906 68.868 -0.002 0.000 0.954 3 T HN 0.425 nan 8.240 nan 0.000 0.469 4 N N 2.516 121.220 118.700 0.006 0.000 2.452 4 N HA 0.076 4.816 4.740 -0.000 0.000 0.266 4 N C -2.157 173.357 175.510 0.006 0.000 1.209 4 N CA -1.498 51.556 53.050 0.007 0.000 0.929 4 N CB 1.646 40.139 38.487 0.011 0.000 1.063 4 N HN 0.056 nan 8.380 nan 0.000 0.472 5 P HA -0.009 nan 4.420 nan 0.000 0.221 5 P C 1.045 178.345 177.300 -0.000 0.000 1.150 5 P CA 0.982 64.083 63.100 0.002 0.000 0.800 5 P CB 0.418 32.118 31.700 0.000 0.000 0.787 6 R N -0.640 119.860 120.500 0.000 0.000 2.055 6 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 6 R C 2.206 178.504 176.300 -0.004 0.000 1.143 6 R CA 1.061 57.159 56.100 -0.003 0.000 0.945 6 R CB -1.645 28.655 30.300 0.000 0.000 0.841 6 R HN 0.176 nan 8.270 nan 0.000 0.429 7 L N 1.206 122.431 121.223 0.003 0.000 2.043 7 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 7 L C 2.446 179.318 176.870 0.004 0.000 1.075 7 L CA 1.866 56.710 54.840 0.007 0.000 0.752 7 L CB -0.693 41.382 42.059 0.027 0.000 0.891 7 L HN 0.075 nan 8.230 nan 0.000 0.432 8 S N -1.189 114.515 115.700 0.006 0.000 2.353 8 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 8 S C 2.090 176.687 174.600 -0.004 0.000 1.035 8 S CA 1.842 60.045 58.200 0.004 0.000 1.025 8 S CB -0.484 62.718 63.200 0.004 0.000 0.902 8 S HN 0.701 nan 8.310 nan 0.000 0.440 9 S N 1.534 117.228 115.700 -0.009 0.000 2.368 9 S HA -0.062 4.408 4.470 -0.000 0.000 0.225 9 S C 1.733 176.316 174.600 -0.028 0.000 1.030 9 S CA 1.214 59.404 58.200 -0.017 0.000 0.999 9 S CB -0.635 62.555 63.200 -0.017 0.000 0.844 9 S HN 0.482 nan 8.310 nan 0.000 0.459 10 L N 2.256 123.460 121.223 -0.032 0.000 2.013 10 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 10 L C 1.916 178.754 176.870 -0.053 0.000 1.073 10 L CA 1.667 56.475 54.840 -0.053 0.000 0.753 10 L CB -0.762 41.267 42.059 -0.051 0.000 0.890 10 L HN 0.285 nan 8.230 nan 0.000 0.432 11 I N -0.351 120.201 120.570 -0.030 0.000 2.208 11 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 11 I C 2.568 178.677 176.117 -0.014 0.000 1.097 11 I CA 1.265 62.554 61.300 -0.018 0.000 1.363 11 I CB -0.628 37.371 38.000 -0.001 0.000 1.051 11 I HN 0.414 nan 8.210 nan 0.000 0.413 12 A N 0.418 123.229 122.820 -0.015 0.000 1.898 12 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 12 A C 1.954 179.525 177.584 -0.021 0.000 1.181 12 A CA 1.901 53.931 52.037 -0.011 0.000 0.620 12 A CB -0.520 18.474 19.000 -0.010 0.000 0.819 12 A HN 0.340 nan 8.150 nan 0.000 0.442 13 D N 0.208 120.583 120.400 -0.041 0.000 2.117 13 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 13 D C 1.907 178.158 176.300 -0.082 0.000 0.987 13 D CA 1.002 54.963 54.000 -0.064 0.000 0.829 13 D CB -0.438 40.308 40.800 -0.089 0.000 0.961 13 D HN 0.432 nan 8.370 nan 0.000 0.460 14 L N 0.539 121.709 121.223 -0.088 0.000 2.127 14 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 14 L C 2.360 179.255 176.870 0.042 0.000 1.089 14 L CA 1.259 56.058 54.840 -0.068 0.000 0.757 14 L CB -0.168 41.877 42.059 -0.024 0.000 0.899 14 L HN -0.000 nan 8.230 nan 0.000 0.434 15 K N -0.979 119.438 120.400 0.029 0.000 1.991 15 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 15 K C 2.347 178.977 176.600 0.049 0.000 1.045 15 K CA 1.423 57.739 56.287 0.049 0.000 0.937 15 K CB -0.353 32.165 32.500 0.029 0.000 0.720 15 K HN 0.030 nan 8.250 nan 0.000 0.438 16 S N 0.470 116.184 115.700 0.023 0.000 2.407 16 S HA -0.227 4.243 4.470 -0.000 0.000 0.235 16 S C 1.892 176.517 174.600 0.042 0.000 1.036 16 S CA 1.453 59.666 58.200 0.022 0.000 1.013 16 S CB -0.203 62.998 63.200 0.002 0.000 0.820 16 S HN 0.414 nan 8.310 nan 0.000 0.476 17 A N 0.682 123.535 122.820 0.055 0.000 1.898 17 A HA 0.410 4.730 4.320 -0.000 0.000 0.214 17 A C 2.401 180.108 177.584 0.206 0.000 1.183 17 A CA 1.373 53.481 52.037 0.119 0.000 0.622 17 A CB -1.184 17.862 19.000 0.077 0.000 0.824 17 A HN 0.665 nan 8.150 nan 0.000 0.444 18 A N -0.057 122.897 122.820 0.223 0.000 1.972 18 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 18 A C 2.242 179.882 177.584 0.093 0.000 1.169 18 A CA 1.568 53.712 52.037 0.178 0.000 0.635 18 A CB -0.356 18.743 19.000 0.165 0.000 0.810 18 A HN 0.554 nan 8.150 nan 0.000 0.446 19 R N -0.602 119.944 120.500 0.076 0.000 2.052 19 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 19 R C 2.614 178.941 176.300 0.044 0.000 1.145 19 R CA 1.436 57.565 56.100 0.048 0.000 0.952 19 R CB -0.488 29.834 30.300 0.038 0.000 0.847 19 R HN 0.461 nan 8.270 nan 0.000 0.431 20 S N 0.786 116.515 115.700 0.049 0.000 2.380 20 S HA -0.071 4.399 4.470 -0.000 0.000 0.217 20 S C 1.072 175.702 174.600 0.049 0.000 1.036 20 S CA 0.992 59.218 58.200 0.043 0.000 1.050 20 S CB -0.195 63.030 63.200 0.041 0.000 1.016 20 S HN 0.218 nan 8.310 nan 0.000 0.419 21 S N 0.472 116.215 115.700 0.072 0.000 2.606 21 S HA 0.337 4.807 4.470 -0.000 0.000 0.257 21 S C 1.444 176.077 174.600 0.055 0.000 1.327 21 S CA -0.018 58.226 58.200 0.074 0.000 0.984 21 S CB 0.441 63.713 63.200 0.120 0.000 0.941 21 S HN 0.569 nan 8.310 nan 0.000 0.576 22 G N 0.007 108.827 108.800 0.032 0.000 3.026 22 G HA2 0.317 4.277 3.960 -0.000 0.000 0.208 22 G HA3 0.317 4.277 3.960 -0.000 0.000 0.208 22 G C 0.653 175.537 174.900 -0.027 0.000 1.169 22 G CA -0.021 45.080 45.100 0.002 0.000 0.788 22 G HN 0.838 nan 8.290 nan 0.000 0.533 23 G N -0.904 107.885 108.800 -0.018 0.000 2.464 23 G HA2 0.399 4.359 3.960 -0.000 0.000 0.231 23 G HA3 0.399 4.359 3.960 -0.000 0.000 0.231 23 G C 0.811 175.643 174.900 -0.113 0.000 1.267 23 G CA 0.381 45.405 45.100 -0.126 0.000 0.863 23 G HN 0.551 nan 8.290 nan 0.000 0.559 24 A N 0.855 123.553 122.820 -0.204 0.000 2.140 24 A HA 0.288 4.608 4.320 -0.000 0.000 0.199 24 A C 2.240 179.728 177.584 -0.160 0.000 1.416 24 A CA 1.145 53.103 52.037 -0.132 0.000 1.018 24 A CB -0.116 18.812 19.000 -0.119 0.000 1.117 24 A HN 1.260 nan 8.150 nan 0.000 0.480 25 V N -3.032 116.684 119.914 -0.329 0.000 2.358 25 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 25 V C 2.170 178.201 176.094 -0.105 0.000 1.047 25 V CA 1.629 63.730 62.300 -0.331 0.000 1.035 25 V CB -1.719 29.713 31.823 -0.652 0.000 0.658 25 V HN 0.679 nan 8.190 nan 0.000 0.452 26 W N 1.524 122.815 121.300 -0.016 0.000 2.338 26 W HA 0.025 4.685 4.660 -0.000 0.000 0.304 26 W C 2.706 179.213 176.519 -0.020 0.000 1.212 26 W CA 0.571 57.906 57.345 -0.016 0.000 1.264 26 W CB -0.722 28.732 29.460 -0.010 0.000 1.142 26 W HN 0.361 nan 8.180 nan 0.000 0.512 27 G N -0.294 108.619 108.800 0.189 0.000 2.422 27 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 27 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 27 G C 0.856 175.794 174.900 0.063 0.000 1.140 27 G CA 1.431 46.592 45.100 0.102 0.000 0.775 27 G HN 0.192 nan 8.290 nan 0.000 0.545 28 D N -0.270 120.155 120.400 0.043 0.000 2.117 28 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 28 D C 2.653 178.970 176.300 0.029 0.000 0.982 28 D CA 0.637 54.647 54.000 0.016 0.000 0.828 28 D CB 0.061 40.850 40.800 -0.019 0.000 0.967 28 D HN 0.124 nan 8.370 nan 0.000 0.464 29 V N 0.562 120.520 119.914 0.073 0.000 2.515 29 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 29 V C 2.396 178.505 176.094 0.025 0.000 1.058 29 V CA 1.522 63.860 62.300 0.063 0.000 1.064 29 V CB -0.697 31.226 31.823 0.166 0.000 0.675 29 V HN 0.262 nan 8.190 nan 0.000 0.461 30 A N -0.021 122.832 122.820 0.056 0.000 1.877 30 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 30 A C 2.188 179.779 177.584 0.012 0.000 1.186 30 A CA 1.938 53.993 52.037 0.030 0.000 0.620 30 A CB -0.460 18.569 19.000 0.049 0.000 0.822 30 A HN 0.602 nan 8.150 nan 0.000 0.443 31 E N -1.090 119.120 120.200 0.017 0.000 2.110 31 E HA -0.210 4.139 4.350 -0.000 0.000 0.193 31 E C 2.276 178.883 176.600 0.011 0.000 0.988 31 E CA 1.212 57.621 56.400 0.016 0.000 0.804 31 E CB -0.106 29.602 29.700 0.015 0.000 0.745 31 E HN 0.438 nan 8.360 nan 0.000 0.458 32 R N 1.275 121.766 120.500 -0.015 0.000 2.115 32 R HA -0.033 4.306 4.340 -0.000 0.000 0.226 32 R C 1.903 178.142 176.300 -0.101 0.000 1.100 32 R CA 1.078 57.157 56.100 -0.035 0.000 0.980 32 R CB -0.507 29.755 30.300 -0.063 0.000 0.875 32 R HN 0.184 nan 8.270 nan 0.000 0.445 33 L N 0.126 121.250 121.223 -0.165 0.000 2.156 33 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 33 L C 2.006 178.951 176.870 0.124 0.000 1.095 33 L CA 1.318 56.011 54.840 -0.246 0.000 0.770 33 L CB -0.382 41.583 42.059 -0.158 0.000 0.914 33 L HN 0.297 nan 8.230 nan 0.000 0.439 34 E N 0.135 120.384 120.200 0.082 0.000 2.268 34 E HA -0.084 4.266 4.350 -0.000 0.000 0.195 34 E C 0.503 177.178 176.600 0.126 0.000 0.995 34 E CA 0.490 56.947 56.400 0.094 0.000 0.836 34 E CB 0.238 29.968 29.700 0.050 0.000 0.763 34 E HN 0.419 nan 8.360 nan 0.000 0.491 35 K N 1.150 121.656 120.400 0.176 0.000 2.138 35 K HA 0.166 4.486 4.320 -0.000 0.000 0.251 35 K C -2.513 174.159 176.600 0.119 0.000 1.015 35 K CA -1.931 54.441 56.287 0.141 0.000 0.917 35 K CB 0.169 32.744 32.500 0.124 0.000 1.021 35 K HN -0.216 nan 8.250 nan 0.000 0.485 36 P HA -0.088 nan 4.420 nan 0.000 0.263 36 P C 0.061 177.152 177.300 -0.348 0.000 1.168 36 P CA 0.571 63.601 63.100 -0.116 0.000 0.759 36 P CB 0.414 32.077 31.700 -0.062 0.000 0.782 37 R N 3.054 123.262 120.500 -0.487 0.000 2.133 37 R HA -0.252 4.088 4.340 -0.000 0.000 0.247 37 R C 2.302 178.390 176.300 -0.354 0.000 1.151 37 R CA 1.952 57.638 56.100 -0.690 0.000 0.971 37 R CB -0.304 29.797 30.300 -0.332 0.000 0.866 37 R HN 0.567 nan 8.270 nan 0.000 0.447 38 R N 0.020 120.412 120.500 -0.180 0.000 2.152 38 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 38 R C 1.822 178.107 176.300 -0.025 0.000 1.117 38 R CA 1.855 57.909 56.100 -0.076 0.000 0.981 38 R CB -0.783 29.488 30.300 -0.049 0.000 0.870 38 R HN 0.208 nan 8.270 nan 0.000 0.451 39 T N -2.352 112.197 114.554 -0.007 0.000 3.088 39 T HA 0.018 4.368 4.350 -0.000 0.000 0.259 39 T C 0.632 175.440 174.700 0.179 0.000 1.122 39 T CA -0.091 62.055 62.100 0.076 0.000 1.095 39 T CB -0.473 68.451 68.868 0.093 0.000 0.930 39 T HN 0.370 nan 8.240 nan 0.000 0.508 40 H N 1.194 120.259 119.070 -0.008 0.000 2.801 40 H HA 0.468 5.024 4.556 -0.000 0.000 0.377 40 H C 0.624 175.945 175.328 -0.013 0.000 1.304 40 H CA -0.490 55.551 56.048 -0.011 0.000 1.451 40 H CB 0.443 30.196 29.762 -0.016 0.000 1.474 40 H HN 0.431 nan 8.280 nan 0.000 0.620 41 A N 1.228 124.093 122.820 0.075 0.000 2.327 41 A HA 0.232 4.552 4.320 -0.000 0.000 0.283 41 A C -0.280 177.319 177.584 0.025 0.000 1.127 41 A CA -0.542 51.514 52.037 0.031 0.000 0.810 41 A CB 0.333 19.331 19.000 -0.003 0.000 1.066 41 A HN 0.809 nan 8.150 nan 0.000 0.492 42 E N 1.585 121.798 120.200 0.022 0.000 2.731 42 E HA 0.391 4.741 4.350 -0.000 0.000 0.248 42 E C -1.380 175.231 176.600 0.018 0.000 1.084 42 E CA -0.349 56.060 56.400 0.015 0.000 0.776 42 E CB 1.576 31.288 29.700 0.021 0.000 1.404 42 E HN 0.391 nan 8.360 nan 0.000 0.395 43 V N 2.107 122.029 119.914 0.013 0.000 2.532 43 V HA 0.333 4.453 4.120 -0.000 0.000 0.295 43 V C 0.359 176.475 176.094 0.037 0.000 1.041 43 V CA -0.982 61.336 62.300 0.029 0.000 0.926 43 V CB 1.439 33.283 31.823 0.035 0.000 0.992 43 V HN 0.535 nan 8.190 nan 0.000 0.457 44 N N 2.105 120.831 118.700 0.043 0.000 2.476 44 N HA 0.469 5.209 4.740 -0.000 0.000 0.276 44 N C 1.053 176.592 175.510 0.049 0.000 1.204 44 N CA -0.672 52.405 53.050 0.045 0.000 0.974 44 N CB 2.061 40.569 38.487 0.035 0.000 1.204 44 N HN 0.495 nan 8.380 nan 0.000 0.543 45 L N 0.454 121.706 121.223 0.048 0.000 2.127 45 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 45 L C 2.311 179.196 176.870 0.025 0.000 1.089 45 L CA 1.332 56.199 54.840 0.045 0.000 0.757 45 L CB -0.768 41.316 42.059 0.040 0.000 0.899 45 L HN 0.680 nan 8.230 nan 0.000 0.434 46 G N -0.253 108.555 108.800 0.014 0.000 2.462 46 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 46 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 46 G C 1.833 176.717 174.900 -0.027 0.000 1.121 46 G CA 0.657 45.752 45.100 -0.008 0.000 0.758 46 G HN 0.298 nan 8.290 nan 0.000 0.559 47 R N -0.331 120.177 120.500 0.013 0.000 2.090 47 R HA 0.209 4.549 4.340 -0.000 0.000 0.219 47 R C 2.549 178.884 176.300 0.059 0.000 1.100 47 R CA 0.341 56.466 56.100 0.042 0.000 0.991 47 R CB -0.172 30.200 30.300 0.121 0.000 0.893 47 R HN 0.388 nan 8.270 nan 0.000 0.443 48 I N 0.969 121.578 120.570 0.066 0.000 2.179 48 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 48 I C 2.306 178.444 176.117 0.035 0.000 1.088 48 I CA 1.413 62.759 61.300 0.077 0.000 1.357 48 I CB -0.360 37.687 38.000 0.078 0.000 1.051 48 I HN 0.225 nan 8.210 nan 0.000 0.409 49 E N 1.554 121.754 120.200 -0.001 0.000 2.160 49 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 49 E C 2.213 178.762 176.600 -0.085 0.000 0.991 49 E CA 1.478 57.862 56.400 -0.028 0.000 0.810 49 E CB -0.228 29.454 29.700 -0.030 0.000 0.742 49 E HN 0.278 nan 8.360 nan 0.000 0.466 50 R N -1.542 118.848 120.500 -0.184 0.000 2.153 50 R HA -0.041 4.299 4.340 -0.000 0.000 0.218 50 R C 0.867 176.880 176.300 -0.477 0.000 1.072 50 R CA 1.144 56.998 56.100 -0.410 0.000 0.990 50 R CB 0.045 29.927 30.300 -0.697 0.000 0.889 50 R HN 0.334 nan 8.270 nan 0.000 0.452 51 Y N -1.399 118.910 120.300 0.015 0.000 2.563 51 Y HA 0.443 4.993 4.550 -0.000 0.000 0.250 51 Y C 0.352 176.262 175.900 0.016 0.000 1.126 51 Y CA -0.549 57.559 58.100 0.013 0.000 1.231 51 Y CB 0.959 39.426 38.460 0.011 0.000 1.288 51 Y HN 0.030 nan 8.280 nan 0.000 0.537 52 A N 1.418 124.313 122.820 0.125 0.000 2.264 52 A HA 0.719 5.039 4.320 -0.000 0.000 0.304 52 A C -0.338 177.286 177.584 0.066 0.000 1.100 52 A CA -0.416 51.678 52.037 0.095 0.000 0.839 52 A CB 0.631 19.679 19.000 0.080 0.000 1.121 52 A HN 0.352 nan 8.150 nan 0.000 0.496 53 Q N 0.324 120.160 119.800 0.060 0.000 2.340 53 Q HA 0.504 4.844 4.340 -0.000 0.000 0.276 53 Q C -1.215 174.809 176.000 0.041 0.000 1.048 53 Q CA -0.756 55.074 55.803 0.046 0.000 0.832 53 Q CB 1.384 30.151 28.738 0.047 0.000 1.373 53 Q HN 0.686 nan 8.270 nan 0.000 0.409 54 E N 1.393 121.610 120.200 0.030 0.000 2.467 54 E HA -0.118 4.232 4.350 -0.000 0.000 0.264 54 E C -0.368 176.245 176.600 0.022 0.000 1.020 54 E CA 0.856 57.270 56.400 0.023 0.000 0.945 54 E CB 0.253 29.961 29.700 0.014 0.000 0.942 54 E HN 0.704 nan 8.360 nan 0.000 0.449 55 D N 0.871 121.280 120.400 0.015 0.000 3.046 55 D HA -0.207 4.433 4.640 -0.000 0.000 0.210 55 D C -0.304 176.007 176.300 0.019 0.000 1.124 55 D CA 1.315 55.315 54.000 -0.000 0.000 0.986 55 D CB -0.568 40.217 40.800 -0.025 0.000 1.118 55 D HN 0.560 nan 8.370 nan 0.000 0.416 56 E N 0.820 121.050 120.200 0.050 0.000 2.186 56 E HA 0.258 4.608 4.350 -0.000 0.000 0.255 56 E C -0.832 175.814 176.600 0.076 0.000 0.881 56 E CA -0.294 56.154 56.400 0.080 0.000 0.752 56 E CB 0.845 30.593 29.700 0.080 0.000 1.176 56 E HN -0.163 nan 8.360 nan 0.000 0.421 57 T N 3.028 117.635 114.554 0.088 0.000 2.829 57 T HA 0.045 4.395 4.350 -0.000 0.000 0.293 57 T C 0.153 174.910 174.700 0.095 0.000 0.970 57 T CA -0.174 61.985 62.100 0.098 0.000 1.168 57 T CB 0.501 69.445 68.868 0.126 0.000 0.911 57 T HN 0.206 nan 8.240 nan 0.000 0.535 58 V N 5.272 125.246 119.914 0.101 0.000 2.488 58 V HA 0.180 4.300 4.120 -0.000 0.000 0.277 58 V C 0.348 176.509 176.094 0.112 0.000 1.046 58 V CA -0.421 61.937 62.300 0.096 0.000 0.986 58 V CB 1.139 33.023 31.823 0.101 0.000 0.989 58 V HN 0.642 nan 8.190 nan 0.000 0.475 59 V N 6.314 126.283 119.914 0.092 0.000 2.334 59 V HA 0.300 4.420 4.120 -0.000 0.000 0.281 59 V C -0.060 176.071 176.094 0.062 0.000 1.016 59 V CA -0.500 61.866 62.300 0.111 0.000 0.832 59 V CB 1.781 33.689 31.823 0.142 0.000 0.999 59 V HN 0.615 nan 8.190 nan 0.000 0.439 60 V N 8.500 128.432 119.914 0.031 0.000 2.320 60 V HA 0.265 4.385 4.120 -0.000 0.000 0.265 60 V C -1.519 174.545 176.094 -0.050 0.000 1.048 60 V CA -1.478 60.809 62.300 -0.021 0.000 0.865 60 V CB 1.506 33.290 31.823 -0.065 0.000 1.043 60 V HN 0.748 nan 8.190 nan 0.000 0.474 61 P HA 0.181 nan 4.420 nan 0.000 0.246 61 P C 0.524 177.739 177.300 -0.142 0.000 1.675 61 P CA 0.820 63.869 63.100 -0.086 0.000 0.908 61 P CB 0.326 31.982 31.700 -0.072 0.000 1.890 62 G N -0.208 108.518 108.800 -0.123 0.000 2.623 62 G HA2 0.193 4.152 3.960 -0.000 0.000 0.085 62 G HA3 0.193 4.152 3.960 -0.000 0.000 0.085 62 G C -1.655 173.171 174.900 -0.123 0.000 1.116 62 G CA -0.425 44.618 45.100 -0.094 0.000 1.200 62 G HN 0.263 nan 8.290 nan 0.000 0.556 63 K N -0.133 120.209 120.400 -0.098 0.000 2.375 63 K HA 0.696 5.016 4.320 -0.000 0.000 0.249 63 K C -1.360 175.163 176.600 -0.127 0.000 0.942 63 K CA -0.589 55.608 56.287 -0.151 0.000 0.806 63 K CB 2.564 35.019 32.500 -0.075 0.000 1.227 63 K HN 0.302 nan 8.250 nan 0.000 0.430 64 V N 4.870 124.675 119.914 -0.182 0.000 2.427 64 V HA 0.425 4.545 4.120 -0.000 0.000 0.286 64 V C -0.203 175.920 176.094 0.048 0.000 1.034 64 V CA -0.803 61.472 62.300 -0.042 0.000 0.893 64 V CB 1.217 33.052 31.823 0.020 0.000 0.982 64 V HN 0.639 nan 8.190 nan 0.000 0.452 65 L N 3.032 124.288 121.223 0.055 0.000 2.330 65 L HA 0.606 4.946 4.340 -0.000 0.000 0.271 65 L C 1.257 178.167 176.870 0.067 0.000 1.013 65 L CA -0.617 54.258 54.840 0.060 0.000 0.816 65 L CB 1.711 43.793 42.059 0.039 0.000 1.287 65 L HN 0.753 nan 8.230 nan 0.000 0.435 66 G N 0.576 109.413 108.800 0.061 0.000 3.374 66 G HA2 0.071 4.031 3.960 -0.000 0.000 0.252 66 G HA3 0.071 4.031 3.960 -0.000 0.000 0.252 66 G C 0.278 175.200 174.900 0.036 0.000 1.326 66 G CA -0.050 45.081 45.100 0.052 0.000 1.133 66 G HN 0.442 nan 8.290 nan 0.000 0.528 67 S N -0.114 115.605 115.700 0.033 0.000 2.537 67 S HA 0.694 5.164 4.470 -0.000 0.000 0.275 67 S C 0.738 175.351 174.600 0.021 0.000 1.272 67 S CA 0.550 58.764 58.200 0.024 0.000 1.050 67 S CB 1.269 64.482 63.200 0.022 0.000 0.961 67 S HN 1.307 nan 8.310 nan 0.000 0.496 68 G N 1.218 110.026 108.800 0.015 0.000 2.685 68 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.387 68 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.387 68 G C -1.282 173.623 174.900 0.008 0.000 1.324 68 G CA -0.663 44.443 45.100 0.009 0.000 0.878 68 G HN 0.878 nan 8.290 nan 0.000 0.527 69 V N 0.246 120.161 119.914 0.002 0.000 2.495 69 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 69 V C -0.063 176.032 176.094 0.001 0.000 1.031 69 V CA -0.624 61.677 62.300 0.002 0.000 0.871 69 V CB 1.525 33.346 31.823 -0.003 0.000 0.988 69 V HN 1.141 nan 8.190 nan 0.000 0.432 70 L N 4.263 125.489 121.223 0.006 0.000 2.325 70 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 70 L C 0.541 177.413 176.870 0.003 0.000 1.004 70 L CA 0.705 55.549 54.840 0.007 0.000 0.823 70 L CB 1.675 43.745 42.059 0.019 0.000 1.236 70 L HN 0.734 nan 8.230 nan 0.000 0.415 71 Q N 2.557 122.357 119.800 -0.000 0.000 2.511 71 Q HA 0.218 4.558 4.340 -0.000 0.000 0.236 71 Q C -0.142 175.859 176.000 0.001 0.000 0.893 71 Q CA -0.069 55.733 55.803 -0.001 0.000 0.947 71 Q CB 0.476 29.211 28.738 -0.005 0.000 1.110 71 Q HN 0.557 nan 8.270 nan 0.000 0.591 72 K N 2.358 122.759 120.400 0.003 0.000 2.527 72 K HA -0.078 4.242 4.320 -0.000 0.000 0.278 72 K C -0.327 176.279 176.600 0.011 0.000 0.981 72 K CA 0.300 56.591 56.287 0.007 0.000 1.009 72 K CB 0.209 32.716 32.500 0.012 0.000 0.895 72 K HN -0.001 nan 8.250 nan 0.000 0.493 73 D N 3.453 123.859 120.400 0.010 0.000 2.517 73 D HA 0.125 4.765 4.640 -0.000 0.000 0.220 73 D C -0.673 175.637 176.300 0.016 0.000 1.158 73 D CA -0.544 53.461 54.000 0.009 0.000 0.992 73 D CB 0.040 40.843 40.800 0.004 0.000 1.058 73 D HN 0.254 nan 8.370 nan 0.000 0.516 74 V N 0.238 120.166 119.914 0.024 0.000 2.919 74 V HA 0.691 4.811 4.120 -0.000 0.000 0.316 74 V C 0.264 176.383 176.094 0.042 0.000 1.077 74 V CA -0.824 61.497 62.300 0.036 0.000 0.977 74 V CB 1.790 33.642 31.823 0.049 0.000 1.039 74 V HN 0.214 nan 8.190 nan 0.000 0.441 75 T N 2.740 117.326 114.554 0.053 0.000 2.733 75 T HA 0.584 4.934 4.350 -0.000 0.000 0.294 75 T C -0.271 174.490 174.700 0.102 0.000 0.956 75 T CA -0.164 61.974 62.100 0.064 0.000 0.987 75 T CB 0.957 69.863 68.868 0.064 0.000 0.920 75 T HN 0.669 nan 8.240 nan 0.000 0.470 76 V N 2.964 122.957 119.914 0.131 0.000 2.435 76 V HA 0.752 4.872 4.120 -0.000 0.000 0.290 76 V C 0.136 176.411 176.094 0.301 0.000 1.030 76 V CA -0.944 61.481 62.300 0.209 0.000 0.881 76 V CB 1.430 33.413 31.823 0.266 0.000 0.983 76 V HN 1.004 nan 8.190 nan 0.000 0.445 77 A N 4.099 127.067 122.820 0.247 0.000 2.310 77 A HA 0.930 5.250 4.320 -0.000 0.000 0.304 77 A C -0.079 177.564 177.584 0.098 0.000 1.231 77 A CA -0.083 52.098 52.037 0.239 0.000 0.799 77 A CB 1.037 20.157 19.000 0.199 0.000 1.162 77 A HN 1.253 nan 8.150 nan 0.000 0.486 78 A N 1.752 124.539 122.820 -0.055 0.000 2.437 78 A HA 0.712 5.032 4.320 -0.000 0.000 0.292 78 A C 0.793 178.207 177.584 -0.283 0.000 1.173 78 A CA -0.193 51.633 52.037 -0.352 0.000 0.785 78 A CB 0.320 18.806 19.000 -0.857 0.000 1.351 78 A HN 0.982 nan 8.150 nan 0.000 0.431 79 V N 0.003 119.764 119.914 -0.254 0.000 2.379 79 V HA 0.048 4.168 4.120 -0.000 0.000 0.245 79 V C 0.635 176.635 176.094 -0.155 0.000 1.044 79 V CA 2.549 64.759 62.300 -0.150 0.000 1.036 79 V CB -0.620 31.138 31.823 -0.109 0.000 0.664 79 V HN 0.928 nan 8.190 nan 0.000 0.453 80 D N -2.733 117.485 120.400 -0.302 0.000 2.648 80 D HA 0.433 5.073 4.640 -0.000 0.000 0.244 80 D C -1.740 174.316 176.300 -0.406 0.000 1.244 80 D CA -0.562 53.317 54.000 -0.202 0.000 0.772 80 D CB 1.502 42.280 40.800 -0.036 0.000 1.379 80 D HN -0.061 nan 8.370 nan 0.000 0.428 81 F N 0.615 120.573 119.950 0.014 0.000 2.565 81 F HA 0.477 5.004 4.527 -0.000 0.000 0.313 81 F C 0.875 176.683 175.800 0.014 0.000 1.091 81 F CA -0.967 57.042 58.000 0.016 0.000 0.915 81 F CB 1.833 40.841 39.000 0.014 0.000 1.208 81 F HN 0.219 nan 8.300 nan 0.000 0.453 82 S N 0.387 116.202 115.700 0.191 0.000 2.589 82 S HA 0.304 4.774 4.470 -0.000 0.000 0.265 82 S C 1.309 175.980 174.600 0.118 0.000 1.342 82 S CA -0.154 58.116 58.200 0.116 0.000 1.005 82 S CB 0.976 64.225 63.200 0.082 0.000 0.909 82 S HN 0.967 nan 8.310 nan 0.000 0.555 83 G N 0.307 109.151 108.800 0.073 0.000 2.432 83 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.219 83 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.219 83 G C 1.214 176.137 174.900 0.038 0.000 1.135 83 G CA 1.061 46.191 45.100 0.049 0.000 0.767 83 G HN 0.737 nan 8.290 nan 0.000 0.550 84 T N 1.276 115.855 114.554 0.043 0.000 2.857 84 T HA 0.143 4.493 4.350 -0.000 0.000 0.266 84 T C 2.821 177.545 174.700 0.039 0.000 1.048 84 T CA 1.188 63.307 62.100 0.033 0.000 1.139 84 T CB -0.217 68.669 68.868 0.031 0.000 0.874 84 T HN 0.355 nan 8.240 nan 0.000 0.455 85 A N 1.588 124.451 122.820 0.073 0.000 1.877 85 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 85 A C 2.165 179.783 177.584 0.056 0.000 1.186 85 A CA 1.958 54.056 52.037 0.102 0.000 0.620 85 A CB -0.666 18.448 19.000 0.190 0.000 0.822 85 A HN 0.594 nan 8.150 nan 0.000 0.443 86 E N -0.902 119.308 120.200 0.018 0.000 2.153 86 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 86 E C 1.864 178.400 176.600 -0.107 0.000 0.988 86 E CA 1.586 57.891 56.400 -0.158 0.000 0.811 86 E CB -0.134 29.456 29.700 -0.183 0.000 0.746 86 E HN 0.562 nan 8.360 nan 0.000 0.466 87 T N 0.634 115.161 114.554 -0.044 0.000 2.732 87 T HA -0.083 4.267 4.350 -0.000 0.000 0.261 87 T C 1.650 176.332 174.700 -0.029 0.000 1.040 87 T CA 1.261 63.340 62.100 -0.036 0.000 1.145 87 T CB -0.068 68.790 68.868 -0.016 0.000 0.866 87 T HN 0.156 nan 8.240 nan 0.000 0.427 88 K N 0.642 121.035 120.400 -0.012 0.000 2.057 88 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 88 K C 2.233 178.826 176.600 -0.012 0.000 1.049 88 K CA 1.130 57.414 56.287 -0.005 0.000 0.931 88 K CB -0.341 32.165 32.500 0.011 0.000 0.714 88 K HN 0.343 nan 8.250 nan 0.000 0.440 89 I N 1.539 122.097 120.570 -0.020 0.000 2.163 89 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 89 I C 1.499 177.588 176.117 -0.047 0.000 1.081 89 I CA 1.203 62.487 61.300 -0.027 0.000 1.353 89 I CB -0.321 37.656 38.000 -0.040 0.000 1.054 89 I HN 0.099 nan 8.210 nan 0.000 0.407 90 D N 0.626 120.982 120.400 -0.075 0.000 2.351 90 D HA -0.165 4.475 4.640 -0.000 0.000 0.216 90 D C 2.124 178.399 176.300 -0.041 0.000 0.968 90 D CA 0.849 54.808 54.000 -0.067 0.000 0.899 90 D CB -0.141 40.608 40.800 -0.083 0.000 0.907 90 D HN 0.513 nan 8.370 nan 0.000 0.514 91 Q N -0.309 119.473 119.800 -0.031 0.000 2.187 91 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 91 Q C 2.072 178.063 176.000 -0.015 0.000 0.957 91 Q CA 0.957 56.748 55.803 -0.020 0.000 0.857 91 Q CB 0.508 29.237 28.738 -0.015 0.000 0.929 91 Q HN 0.347 nan 8.270 nan 0.000 0.453 92 V N -5.618 114.288 119.914 -0.014 0.000 3.548 92 V HA 0.495 4.615 4.120 -0.000 0.000 0.279 92 V C 0.629 176.719 176.094 -0.007 0.000 1.446 92 V CA 0.462 62.758 62.300 -0.008 0.000 1.023 92 V CB 0.763 32.584 31.823 -0.003 0.000 0.820 92 V HN 0.197 nan 8.190 nan 0.000 0.438 93 G N -0.132 108.661 108.800 -0.012 0.000 3.198 93 G HA2 0.611 4.571 3.960 -0.000 0.000 0.166 93 G HA3 0.611 4.571 3.960 -0.000 0.000 0.166 93 G C -1.447 173.439 174.900 -0.023 0.000 1.134 93 G CA -0.070 45.025 45.100 -0.009 0.000 0.941 93 G HN 0.270 nan 8.290 nan 0.000 0.639 94 E N -0.577 119.609 120.200 -0.024 0.000 2.291 94 E HA 0.563 4.913 4.350 -0.000 0.000 0.276 94 E C -0.892 175.664 176.600 -0.073 0.000 0.896 94 E CA -0.817 55.554 56.400 -0.049 0.000 0.774 94 E CB 2.073 31.758 29.700 -0.025 0.000 1.227 94 E HN 0.696 nan 8.360 nan 0.000 0.413 95 A N 3.145 125.852 122.820 -0.188 0.000 2.301 95 A HA 0.636 4.956 4.320 -0.000 0.000 0.298 95 A C -0.815 176.610 177.584 -0.264 0.000 1.185 95 A CA -0.372 51.421 52.037 -0.407 0.000 0.830 95 A CB 0.902 19.395 19.000 -0.844 0.000 1.112 95 A HN 0.324 nan 8.150 nan 0.000 0.508 96 V N 2.047 121.947 119.914 -0.023 0.000 2.841 96 V HA 0.507 4.627 4.120 -0.000 0.000 0.310 96 V C 0.460 176.711 176.094 0.261 0.000 1.090 96 V CA -0.333 62.018 62.300 0.086 0.000 0.930 96 V CB 2.324 34.197 31.823 0.083 0.000 1.014 96 V HN 1.156 nan 8.190 nan 0.000 0.425 97 S N 3.698 119.501 115.700 0.171 0.000 2.580 97 S HA 0.267 4.737 4.470 -0.000 0.000 0.274 97 S C 0.861 175.494 174.600 0.054 0.000 1.329 97 S CA -0.309 57.987 58.200 0.160 0.000 1.036 97 S CB 0.961 64.215 63.200 0.091 0.000 0.919 97 S HN 0.546 nan 8.310 nan 0.000 0.515 98 L N 2.375 123.598 121.223 0.001 0.000 2.187 98 L HA -0.009 4.331 4.340 -0.000 0.000 0.213 98 L C 2.314 179.058 176.870 -0.210 0.000 1.100 98 L CA 1.778 56.551 54.840 -0.112 0.000 0.765 98 L CB -1.181 40.802 42.059 -0.126 0.000 0.904 98 L HN 0.828 nan 8.230 nan 0.000 0.437 99 E N -1.323 118.799 120.200 -0.131 0.000 2.152 99 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 99 E C 2.193 178.718 176.600 -0.125 0.000 0.983 99 E CA 0.866 57.181 56.400 -0.142 0.000 0.818 99 E CB -0.080 29.572 29.700 -0.081 0.000 0.758 99 E HN 0.565 nan 8.360 nan 0.000 0.467 100 Q N -0.065 119.691 119.800 -0.073 0.000 2.096 100 Q HA 0.015 4.355 4.340 -0.000 0.000 0.197 100 Q C 2.271 178.241 176.000 -0.050 0.000 0.964 100 Q CA 1.033 56.810 55.803 -0.043 0.000 0.838 100 Q CB -0.136 28.599 28.738 -0.005 0.000 0.906 100 Q HN 0.277 nan 8.270 nan 0.000 0.444 101 A N 1.578 124.361 122.820 -0.063 0.000 1.873 101 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 101 A C 2.079 179.593 177.584 -0.116 0.000 1.193 101 A CA 1.445 53.469 52.037 -0.022 0.000 0.629 101 A CB -0.909 18.092 19.000 0.003 0.000 0.826 101 A HN 0.333 nan 8.150 nan 0.000 0.447 102 I N -0.658 119.645 120.570 -0.445 0.000 2.315 102 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 102 I C 2.580 178.600 176.117 -0.161 0.000 1.125 102 I CA 2.016 62.992 61.300 -0.539 0.000 1.392 102 I CB -0.321 37.313 38.000 -0.610 0.000 1.065 102 I HN 0.600 nan 8.210 nan 0.000 0.424 103 E N 0.942 121.082 120.200 -0.100 0.000 2.086 103 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 103 E C 1.624 178.235 176.600 0.019 0.000 0.975 103 E CA 0.635 57.016 56.400 -0.032 0.000 0.813 103 E CB 0.180 29.859 29.700 -0.036 0.000 0.768 103 E HN 0.464 nan 8.360 nan 0.000 0.457 104 N N 1.060 119.781 118.700 0.035 0.000 2.515 104 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 104 N C 0.124 175.694 175.510 0.099 0.000 1.109 104 N CA 0.560 53.645 53.050 0.058 0.000 0.903 104 N CB 0.220 38.739 38.487 0.054 0.000 0.969 104 N HN 0.069 nan 8.380 nan 0.000 0.450 105 N N -0.031 118.761 118.700 0.154 0.000 2.732 105 N HA 0.126 4.866 4.740 -0.000 0.000 0.230 105 N C -2.398 173.329 175.510 0.362 0.000 1.487 105 N CA -1.189 51.996 53.050 0.224 0.000 0.765 105 N CB 0.868 39.507 38.487 0.253 0.000 1.384 105 N HN -0.161 nan 8.380 nan 0.000 0.530 106 P HA -0.040 nan 4.420 nan 0.000 0.225 106 P C 0.254 177.772 177.300 0.363 0.000 1.148 106 P CA 0.969 64.281 63.100 0.352 0.000 0.779 106 P CB 0.563 32.364 31.700 0.168 0.000 0.780 107 E N -0.322 120.000 120.200 0.204 0.000 2.502 107 E HA 0.215 4.565 4.350 -0.000 0.000 0.194 107 E C 1.253 177.815 176.600 -0.064 0.000 1.062 107 E CA 0.366 56.809 56.400 0.072 0.000 0.867 107 E CB -1.093 28.636 29.700 0.049 0.000 0.888 107 E HN 0.181 nan 8.360 nan 0.000 0.510 108 G N 1.724 110.480 108.800 -0.073 0.000 2.386 108 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.295 108 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.295 108 G C 0.054 174.767 174.900 -0.311 0.000 0.979 108 G CA 0.611 45.403 45.100 -0.513 0.000 1.193 108 G HN 0.309 nan 8.290 nan 0.000 0.508 109 S N 0.150 115.788 115.700 -0.105 0.000 2.638 109 S HA 0.674 5.144 4.470 -0.000 0.000 0.298 109 S C 0.410 175.025 174.600 0.024 0.000 1.111 109 S CA -0.442 57.711 58.200 -0.079 0.000 1.027 109 S CB 1.287 64.500 63.200 0.022 0.000 1.064 109 S HN 0.812 nan 8.310 nan 0.000 0.525 110 H N -1.233 117.803 119.070 -0.057 0.000 2.592 110 H HA -0.119 4.437 4.556 -0.000 0.000 0.323 110 H C -0.497 174.812 175.328 -0.032 0.000 1.117 110 H CA 0.874 56.902 56.048 -0.034 0.000 1.120 110 H CB -1.575 28.180 29.762 -0.010 0.000 1.561 110 H HN 0.683 nan 8.280 nan 0.000 0.409 111 V N 0.980 120.886 119.914 -0.013 0.000 2.789 111 V HA 0.694 4.814 4.120 -0.000 0.000 0.311 111 V C -0.399 175.672 176.094 -0.039 0.000 1.073 111 V CA -1.012 61.273 62.300 -0.025 0.000 0.921 111 V CB 2.698 34.448 31.823 -0.122 0.000 1.009 111 V HN 0.445 nan 8.190 nan 0.000 0.426 112 R N 4.386 124.885 120.500 -0.003 0.000 2.480 112 R HA 0.717 5.057 4.340 -0.000 0.000 0.306 112 R C -1.818 174.482 176.300 -0.000 0.000 0.958 112 R CA -0.369 55.728 56.100 -0.005 0.000 0.861 112 R CB 1.915 32.230 30.300 0.025 0.000 1.171 112 R HN 0.636 nan 8.270 nan 0.000 0.445 113 V N 6.395 126.295 119.914 -0.024 0.000 2.461 113 V HA 0.392 4.512 4.120 -0.000 0.000 0.275 113 V C -0.040 176.048 176.094 -0.011 0.000 1.047 113 V CA -0.393 61.898 62.300 -0.016 0.000 0.955 113 V CB 1.096 32.897 31.823 -0.035 0.000 0.988 113 V HN 0.612 nan 8.190 nan 0.000 0.471 114 I N 6.299 126.875 120.570 0.011 0.000 2.498 114 I HA 0.651 4.821 4.170 -0.000 0.000 0.290 114 I C 0.040 176.166 176.117 0.015 0.000 1.032 114 I CA -0.479 60.833 61.300 0.021 0.000 1.073 114 I CB 1.970 40.008 38.000 0.063 0.000 1.251 114 I HN 0.804 nan 8.210 nan 0.000 0.426 115 R N 0.000 120.506 120.500 0.010 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 56.106 56.100 0.010 0.000 0.921 115 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535