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 1k9m_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 0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 K N 1.171 121.574 120.400 0.006 0.000 2.202 2 K HA 0.504 4.824 4.320 -0.000 0.000 0.264 2 K C 0.824 177.426 176.600 0.003 0.000 1.010 2 K CA -0.104 56.187 56.287 0.007 0.000 0.940 2 K CB 1.025 33.536 32.500 0.018 0.000 0.983 2 K HN 0.234 nan 8.250 nan 0.000 0.475 3 T N 0.234 114.789 114.554 0.001 0.000 3.038 3 T HA -0.028 4.322 4.350 -0.000 0.000 0.244 3 T C 0.513 175.214 174.700 0.002 0.000 1.016 3 T CA 0.075 62.175 62.100 -0.000 0.000 1.098 3 T CB 0.025 68.891 68.868 -0.004 0.000 0.954 3 T HN 0.438 nan 8.240 nan 0.000 0.469 4 N N 2.472 121.175 118.700 0.004 0.000 2.452 4 N HA 0.075 4.815 4.740 -0.000 0.000 0.266 4 N C -2.163 173.350 175.510 0.005 0.000 1.209 4 N CA -1.521 51.532 53.050 0.005 0.000 0.929 4 N CB 1.639 40.131 38.487 0.008 0.000 1.063 4 N HN 0.045 nan 8.380 nan 0.000 0.472 5 P HA 0.009 nan 4.420 nan 0.000 0.221 5 P C 1.064 178.364 177.300 -0.001 0.000 1.150 5 P CA 0.937 64.038 63.100 0.001 0.000 0.800 5 P CB 0.421 32.121 31.700 -0.000 0.000 0.787 6 R N -0.584 119.916 120.500 -0.000 0.000 2.061 6 R HA -0.051 4.289 4.340 -0.000 0.000 0.230 6 R C 2.166 178.463 176.300 -0.005 0.000 1.140 6 R CA 1.066 57.164 56.100 -0.003 0.000 0.940 6 R CB -1.634 28.665 30.300 -0.001 0.000 0.839 6 R HN 0.169 nan 8.270 nan 0.000 0.429 7 L N 1.176 122.401 121.223 0.002 0.000 2.129 7 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 7 L C 2.373 179.247 176.870 0.005 0.000 1.087 7 L CA 1.778 56.622 54.840 0.007 0.000 0.757 7 L CB -0.592 41.483 42.059 0.026 0.000 0.896 7 L HN 0.065 nan 8.230 nan 0.000 0.434 8 S N -1.464 114.239 115.700 0.005 0.000 2.345 8 S HA -0.166 4.304 4.470 -0.000 0.000 0.220 8 S C 2.063 176.660 174.600 -0.005 0.000 1.031 8 S CA 1.547 59.749 58.200 0.004 0.000 0.996 8 S CB -0.363 62.839 63.200 0.004 0.000 0.882 8 S HN 0.672 nan 8.310 nan 0.000 0.445 9 S N 1.704 117.398 115.700 -0.010 0.000 2.368 9 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 9 S C 1.742 176.325 174.600 -0.028 0.000 1.029 9 S CA 1.201 59.391 58.200 -0.017 0.000 0.988 9 S CB -0.608 62.582 63.200 -0.017 0.000 0.838 9 S HN 0.492 nan 8.310 nan 0.000 0.462 10 L N 2.021 123.224 121.223 -0.032 0.000 2.079 10 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 10 L C 1.833 178.672 176.870 -0.052 0.000 1.081 10 L CA 1.592 56.401 54.840 -0.052 0.000 0.752 10 L CB -0.627 41.402 42.059 -0.050 0.000 0.896 10 L HN 0.284 nan 8.230 nan 0.000 0.433 11 I N -0.528 120.025 120.570 -0.029 0.000 2.252 11 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 11 I C 2.565 178.673 176.117 -0.015 0.000 1.102 11 I CA 1.084 62.373 61.300 -0.018 0.000 1.385 11 I CB -0.562 37.437 38.000 -0.001 0.000 1.064 11 I HN 0.362 nan 8.210 nan 0.000 0.414 12 A N 0.490 123.301 122.820 -0.015 0.000 1.902 12 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 12 A C 1.941 179.512 177.584 -0.021 0.000 1.181 12 A CA 1.937 53.967 52.037 -0.012 0.000 0.623 12 A CB -0.538 18.456 19.000 -0.010 0.000 0.818 12 A HN 0.338 nan 8.150 nan 0.000 0.443 13 D N 0.130 120.505 120.400 -0.041 0.000 2.117 13 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 13 D C 1.901 178.151 176.300 -0.083 0.000 0.987 13 D CA 0.932 54.894 54.000 -0.064 0.000 0.829 13 D CB -0.399 40.349 40.800 -0.087 0.000 0.961 13 D HN 0.437 nan 8.370 nan 0.000 0.460 14 L N 0.558 121.729 121.223 -0.087 0.000 2.127 14 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 14 L C 2.374 179.264 176.870 0.033 0.000 1.089 14 L CA 1.212 56.009 54.840 -0.073 0.000 0.757 14 L CB -0.142 41.900 42.059 -0.028 0.000 0.899 14 L HN -0.011 nan 8.230 nan 0.000 0.434 15 K N -0.987 119.427 120.400 0.024 0.000 2.007 15 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 15 K C 2.366 178.993 176.600 0.044 0.000 1.047 15 K CA 1.432 57.745 56.287 0.044 0.000 0.937 15 K CB -0.318 32.197 32.500 0.026 0.000 0.718 15 K HN 0.039 nan 8.250 nan 0.000 0.438 16 S N 0.525 116.236 115.700 0.019 0.000 2.392 16 S HA -0.224 4.246 4.470 -0.000 0.000 0.232 16 S C 1.942 176.564 174.600 0.037 0.000 1.041 16 S CA 1.487 59.698 58.200 0.018 0.000 1.026 16 S CB -0.208 62.991 63.200 -0.001 0.000 0.845 16 S HN 0.418 nan 8.310 nan 0.000 0.465 17 A N 0.676 123.522 122.820 0.043 0.000 1.897 17 A HA 0.352 4.672 4.320 -0.000 0.000 0.215 17 A C 2.370 180.075 177.584 0.202 0.000 1.181 17 A CA 1.493 53.591 52.037 0.102 0.000 0.620 17 A CB -1.103 17.915 19.000 0.030 0.000 0.821 17 A HN 0.663 nan 8.150 nan 0.000 0.443 18 A N -0.229 122.721 122.820 0.217 0.000 1.969 18 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 18 A C 2.233 179.875 177.584 0.096 0.000 1.169 18 A CA 1.401 53.549 52.037 0.185 0.000 0.635 18 A CB -0.320 18.783 19.000 0.173 0.000 0.810 18 A HN 0.550 nan 8.150 nan 0.000 0.445 19 R N -0.574 119.971 120.500 0.076 0.000 2.052 19 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 19 R C 2.576 178.902 176.300 0.044 0.000 1.145 19 R CA 1.426 57.555 56.100 0.048 0.000 0.952 19 R CB -0.473 29.849 30.300 0.037 0.000 0.847 19 R HN 0.452 nan 8.270 nan 0.000 0.431 20 S N 0.812 116.541 115.700 0.048 0.000 2.361 20 S HA -0.065 4.405 4.470 -0.000 0.000 0.214 20 S C 1.051 175.680 174.600 0.050 0.000 1.034 20 S CA 0.930 59.155 58.200 0.042 0.000 1.025 20 S CB -0.194 63.030 63.200 0.039 0.000 0.996 20 S HN 0.213 nan 8.310 nan 0.000 0.422 21 S N 0.534 116.277 115.700 0.072 0.000 2.587 21 S HA 0.320 4.790 4.470 -0.000 0.000 0.260 21 S C 1.415 176.051 174.600 0.061 0.000 1.353 21 S CA 0.004 58.250 58.200 0.077 0.000 0.995 21 S CB 0.464 63.739 63.200 0.124 0.000 0.912 21 S HN 0.579 nan 8.310 nan 0.000 0.568 22 G N 0.146 108.969 108.800 0.038 0.000 2.956 22 G HA2 0.316 4.276 3.960 -0.000 0.000 0.207 22 G HA3 0.316 4.276 3.960 -0.000 0.000 0.207 22 G C 0.639 175.528 174.900 -0.019 0.000 1.162 22 G CA -0.035 45.069 45.100 0.008 0.000 0.796 22 G HN 0.828 nan 8.290 nan 0.000 0.527 23 G N -1.031 107.768 108.800 -0.002 0.000 2.474 23 G HA2 0.415 4.374 3.960 -0.000 0.000 0.233 23 G HA3 0.415 4.374 3.960 -0.000 0.000 0.233 23 G C 0.794 175.636 174.900 -0.097 0.000 1.278 23 G CA 0.371 45.409 45.100 -0.104 0.000 0.861 23 G HN 0.508 nan 8.290 nan 0.000 0.567 24 A N 0.832 123.537 122.820 -0.191 0.000 2.048 24 A HA 0.284 4.603 4.320 -0.000 0.000 0.197 24 A C 2.263 179.754 177.584 -0.155 0.000 1.486 24 A CA 1.152 53.114 52.037 -0.125 0.000 1.029 24 A CB -0.172 18.758 19.000 -0.115 0.000 1.101 24 A HN 1.248 nan 8.150 nan 0.000 0.470 25 V N -2.894 116.822 119.914 -0.329 0.000 2.343 25 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 25 V C 2.185 178.222 176.094 -0.094 0.000 1.051 25 V CA 1.706 63.805 62.300 -0.335 0.000 1.036 25 V CB -1.780 29.634 31.823 -0.682 0.000 0.654 25 V HN 0.685 nan 8.190 nan 0.000 0.451 26 W N 1.495 122.787 121.300 -0.015 0.000 2.338 26 W HA 0.009 4.669 4.660 -0.000 0.000 0.304 26 W C 2.697 179.204 176.519 -0.019 0.000 1.212 26 W CA 0.538 57.874 57.345 -0.015 0.000 1.264 26 W CB -0.732 28.723 29.460 -0.009 0.000 1.142 26 W HN 0.373 nan 8.180 nan 0.000 0.512 27 G N -0.327 108.590 108.800 0.194 0.000 2.421 27 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 27 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 27 G C 0.866 175.804 174.900 0.064 0.000 1.143 27 G CA 1.382 46.544 45.100 0.103 0.000 0.784 27 G HN 0.180 nan 8.290 nan 0.000 0.541 28 D N -0.249 120.177 120.400 0.045 0.000 2.123 28 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 28 D C 2.666 178.982 176.300 0.027 0.000 0.976 28 D CA 0.598 54.607 54.000 0.016 0.000 0.831 28 D CB 0.071 40.860 40.800 -0.019 0.000 0.974 28 D HN 0.127 nan 8.370 nan 0.000 0.469 29 V N 0.595 120.551 119.914 0.071 0.000 2.427 29 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 29 V C 2.454 178.562 176.094 0.023 0.000 1.051 29 V CA 1.571 63.908 62.300 0.062 0.000 1.048 29 V CB -0.767 31.157 31.823 0.169 0.000 0.666 29 V HN 0.259 nan 8.190 nan 0.000 0.456 30 A N -0.123 122.730 122.820 0.055 0.000 1.908 30 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 30 A C 2.180 179.770 177.584 0.009 0.000 1.181 30 A CA 2.047 54.100 52.037 0.027 0.000 0.627 30 A CB -0.471 18.557 19.000 0.046 0.000 0.818 30 A HN 0.624 nan 8.150 nan 0.000 0.445 31 E N -1.172 119.037 120.200 0.014 0.000 2.106 31 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 31 E C 2.272 178.875 176.600 0.004 0.000 0.984 31 E CA 1.125 57.532 56.400 0.012 0.000 0.806 31 E CB -0.100 29.607 29.700 0.012 0.000 0.750 31 E HN 0.428 nan 8.360 nan 0.000 0.458 32 R N 1.249 121.735 120.500 -0.023 0.000 2.148 32 R HA -0.027 4.312 4.340 -0.000 0.000 0.223 32 R C 1.861 178.080 176.300 -0.135 0.000 1.088 32 R CA 1.029 57.100 56.100 -0.049 0.000 0.985 32 R CB -0.455 29.803 30.300 -0.070 0.000 0.880 32 R HN 0.187 nan 8.270 nan 0.000 0.451 33 L N -0.020 121.096 121.223 -0.177 0.000 2.217 33 L HA 0.015 4.354 4.340 -0.000 0.000 0.211 33 L C 1.941 178.863 176.870 0.087 0.000 1.107 33 L CA 1.173 55.855 54.840 -0.263 0.000 0.783 33 L CB -0.332 41.629 42.059 -0.164 0.000 0.919 33 L HN 0.273 nan 8.230 nan 0.000 0.442 34 E N 0.186 120.427 120.200 0.068 0.000 2.274 34 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 34 E C 0.531 177.207 176.600 0.126 0.000 0.996 34 E CA 0.456 56.909 56.400 0.089 0.000 0.840 34 E CB 0.256 29.984 29.700 0.047 0.000 0.772 34 E HN 0.416 nan 8.360 nan 0.000 0.491 35 K N 1.175 121.674 120.400 0.164 0.000 2.180 35 K HA 0.134 4.454 4.320 -0.000 0.000 0.251 35 K C -2.501 174.184 176.600 0.141 0.000 1.014 35 K CA -1.801 54.570 56.287 0.141 0.000 0.913 35 K CB -0.021 32.552 32.500 0.121 0.000 1.008 35 K HN -0.210 nan 8.250 nan 0.000 0.490 36 P HA -0.078 nan 4.420 nan 0.000 0.261 36 P C 0.025 177.138 177.300 -0.313 0.000 1.165 36 P CA 0.594 63.635 63.100 -0.098 0.000 0.759 36 P CB 0.394 32.063 31.700 -0.051 0.000 0.772 37 R N 3.237 123.453 120.500 -0.472 0.000 2.174 37 R HA -0.267 4.073 4.340 -0.000 0.000 0.253 37 R C 2.238 178.324 176.300 -0.357 0.000 1.165 37 R CA 1.984 57.675 56.100 -0.681 0.000 0.984 37 R CB -0.318 29.780 30.300 -0.337 0.000 0.873 37 R HN 0.577 nan 8.270 nan 0.000 0.456 38 R N -0.011 120.381 120.500 -0.179 0.000 2.152 38 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 38 R C 1.866 178.154 176.300 -0.021 0.000 1.117 38 R CA 1.826 57.881 56.100 -0.075 0.000 0.981 38 R CB -0.723 29.548 30.300 -0.049 0.000 0.870 38 R HN 0.207 nan 8.270 nan 0.000 0.451 39 T N -2.347 112.209 114.554 0.003 0.000 3.067 39 T HA 0.013 4.363 4.350 -0.000 0.000 0.257 39 T C 0.624 175.430 174.700 0.176 0.000 1.105 39 T CA -0.091 62.058 62.100 0.081 0.000 1.104 39 T CB -0.484 68.443 68.868 0.097 0.000 0.925 39 T HN 0.354 nan 8.240 nan 0.000 0.498 40 H N 1.345 120.411 119.070 -0.008 0.000 2.913 40 H HA 0.448 5.004 4.556 -0.000 0.000 0.365 40 H C 0.741 176.062 175.328 -0.012 0.000 1.155 40 H CA -0.452 55.589 56.048 -0.011 0.000 1.417 40 H CB 0.476 30.228 29.762 -0.016 0.000 1.386 40 H HN 0.451 nan 8.280 nan 0.000 0.614 41 A N 1.914 124.780 122.820 0.077 0.000 2.351 41 A HA 0.213 4.533 4.320 -0.000 0.000 0.257 41 A C -0.173 177.429 177.584 0.030 0.000 1.087 41 A CA -0.448 51.611 52.037 0.037 0.000 0.798 41 A CB 0.369 19.372 19.000 0.005 0.000 1.033 41 A HN 0.836 nan 8.150 nan 0.000 0.488 42 E N 0.864 121.078 120.200 0.024 0.000 2.502 42 E HA 0.422 4.772 4.350 -0.000 0.000 0.261 42 E C -1.531 175.082 176.600 0.022 0.000 0.974 42 E CA -0.341 56.069 56.400 0.017 0.000 0.795 42 E CB 1.721 31.434 29.700 0.021 0.000 1.385 42 E HN 0.385 nan 8.360 nan 0.000 0.400 43 V N 2.162 122.088 119.914 0.019 0.000 2.581 43 V HA 0.407 4.527 4.120 -0.000 0.000 0.303 43 V C 0.228 176.349 176.094 0.044 0.000 1.041 43 V CA -1.044 61.278 62.300 0.037 0.000 0.907 43 V CB 1.790 33.640 31.823 0.046 0.000 0.994 43 V HN 0.546 nan 8.190 nan 0.000 0.442 44 N N 1.622 120.351 118.700 0.048 0.000 2.485 44 N HA 0.493 5.233 4.740 -0.000 0.000 0.280 44 N C 0.994 176.536 175.510 0.053 0.000 1.205 44 N CA -0.677 52.402 53.050 0.048 0.000 0.959 44 N CB 2.039 40.548 38.487 0.037 0.000 1.206 44 N HN 0.507 nan 8.380 nan 0.000 0.545 45 L N 0.386 121.639 121.223 0.050 0.000 2.131 45 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 45 L C 2.295 179.179 176.870 0.024 0.000 1.092 45 L CA 1.186 56.053 54.840 0.045 0.000 0.759 45 L CB -0.736 41.346 42.059 0.039 0.000 0.903 45 L HN 0.671 nan 8.230 nan 0.000 0.435 46 G N -0.154 108.655 108.800 0.015 0.000 2.450 46 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 46 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 46 G C 1.836 176.720 174.900 -0.027 0.000 1.130 46 G CA 0.602 45.697 45.100 -0.008 0.000 0.760 46 G HN 0.284 nan 8.290 nan 0.000 0.557 47 R N -0.275 120.233 120.500 0.013 0.000 2.080 47 R HA 0.183 4.523 4.340 -0.000 0.000 0.222 47 R C 2.582 178.915 176.300 0.055 0.000 1.107 47 R CA 0.432 56.556 56.100 0.039 0.000 0.980 47 R CB -0.202 30.173 30.300 0.125 0.000 0.879 47 R HN 0.392 nan 8.270 nan 0.000 0.439 48 I N 1.041 121.653 120.570 0.069 0.000 2.163 48 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 48 I C 2.345 178.482 176.117 0.033 0.000 1.085 48 I CA 1.565 62.913 61.300 0.080 0.000 1.347 48 I CB -0.394 37.654 38.000 0.081 0.000 1.044 48 I HN 0.232 nan 8.210 nan 0.000 0.408 49 E N 1.439 121.638 120.200 -0.002 0.000 2.160 49 E HA -0.271 4.078 4.350 -0.000 0.000 0.195 49 E C 2.204 178.750 176.600 -0.090 0.000 0.991 49 E CA 1.471 57.853 56.400 -0.030 0.000 0.810 49 E CB -0.216 29.465 29.700 -0.032 0.000 0.742 49 E HN 0.282 nan 8.360 nan 0.000 0.466 50 R N -1.533 118.852 120.500 -0.191 0.000 2.161 50 R HA -0.022 4.318 4.340 -0.000 0.000 0.213 50 R C 0.805 176.806 176.300 -0.497 0.000 1.055 50 R CA 1.028 56.876 56.100 -0.420 0.000 0.996 50 R CB 0.086 29.965 30.300 -0.703 0.000 0.901 50 R HN 0.330 nan 8.270 nan 0.000 0.456 51 Y N -1.350 118.960 120.300 0.016 0.000 2.563 51 Y HA 0.443 4.993 4.550 -0.000 0.000 0.250 51 Y C 0.358 176.268 175.900 0.017 0.000 1.126 51 Y CA -0.551 57.557 58.100 0.014 0.000 1.231 51 Y CB 0.974 39.442 38.460 0.012 0.000 1.288 51 Y HN 0.025 nan 8.280 nan 0.000 0.537 52 A N 1.358 124.249 122.820 0.119 0.000 2.252 52 A HA 0.740 5.060 4.320 -0.000 0.000 0.305 52 A C -0.352 177.270 177.584 0.064 0.000 1.097 52 A CA -0.420 51.673 52.037 0.092 0.000 0.849 52 A CB 0.661 19.707 19.000 0.077 0.000 1.142 52 A HN 0.347 nan 8.150 nan 0.000 0.499 53 Q N 0.172 120.006 119.800 0.057 0.000 2.340 53 Q HA 0.492 4.832 4.340 -0.000 0.000 0.276 53 Q C -1.251 174.772 176.000 0.038 0.000 1.048 53 Q CA -0.746 55.083 55.803 0.043 0.000 0.832 53 Q CB 1.336 30.101 28.738 0.046 0.000 1.373 53 Q HN 0.685 nan 8.270 nan 0.000 0.409 54 E N 1.443 121.659 120.200 0.027 0.000 2.467 54 E HA -0.121 4.229 4.350 -0.000 0.000 0.264 54 E C -0.348 176.262 176.600 0.018 0.000 1.020 54 E CA 0.906 57.318 56.400 0.020 0.000 0.945 54 E CB 0.250 29.957 29.700 0.011 0.000 0.942 54 E HN 0.711 nan 8.360 nan 0.000 0.449 55 D N 0.835 121.242 120.400 0.011 0.000 3.046 55 D HA -0.208 4.432 4.640 -0.000 0.000 0.210 55 D C -0.262 176.046 176.300 0.014 0.000 1.124 55 D CA 1.301 55.298 54.000 -0.005 0.000 0.986 55 D CB -0.535 40.246 40.800 -0.031 0.000 1.118 55 D HN 0.566 nan 8.370 nan 0.000 0.416 56 E N 0.940 121.167 120.200 0.046 0.000 2.186 56 E HA 0.254 4.604 4.350 -0.000 0.000 0.255 56 E C -0.831 175.813 176.600 0.074 0.000 0.881 56 E CA -0.283 56.163 56.400 0.077 0.000 0.752 56 E CB 0.834 30.581 29.700 0.079 0.000 1.176 56 E HN -0.167 nan 8.360 nan 0.000 0.421 57 T N 3.158 117.764 114.554 0.087 0.000 2.829 57 T HA 0.035 4.385 4.350 -0.000 0.000 0.293 57 T C 0.177 174.935 174.700 0.096 0.000 0.970 57 T CA -0.123 62.035 62.100 0.098 0.000 1.168 57 T CB 0.412 69.356 68.868 0.127 0.000 0.911 57 T HN 0.211 nan 8.240 nan 0.000 0.535 58 V N 5.289 125.264 119.914 0.102 0.000 2.555 58 V HA 0.198 4.318 4.120 -0.000 0.000 0.286 58 V C 0.359 176.525 176.094 0.121 0.000 1.044 58 V CA -0.394 61.966 62.300 0.100 0.000 1.026 58 V CB 1.233 33.119 31.823 0.104 0.000 0.981 58 V HN 0.631 nan 8.190 nan 0.000 0.480 59 V N 6.069 126.044 119.914 0.101 0.000 2.378 59 V HA 0.339 4.459 4.120 -0.000 0.000 0.288 59 V C -0.155 175.985 176.094 0.076 0.000 1.016 59 V CA -0.518 61.855 62.300 0.123 0.000 0.840 59 V CB 1.878 33.789 31.823 0.147 0.000 0.994 59 V HN 0.601 nan 8.190 nan 0.000 0.431 60 V N 8.380 128.326 119.914 0.054 0.000 2.318 60 V HA 0.305 4.425 4.120 -0.000 0.000 0.271 60 V C -1.631 174.445 176.094 -0.031 0.000 1.030 60 V CA -1.485 60.816 62.300 0.002 0.000 0.844 60 V CB 1.815 33.618 31.823 -0.033 0.000 1.015 60 V HN 0.759 nan 8.190 nan 0.000 0.460 61 P HA 0.223 nan 4.420 nan 0.000 0.249 61 P C 0.481 177.702 177.300 -0.131 0.000 1.686 61 P CA 0.693 63.748 63.100 -0.075 0.000 0.873 61 P CB 0.406 32.068 31.700 -0.064 0.000 1.828 62 G N -0.308 108.427 108.800 -0.109 0.000 2.725 62 G HA2 0.229 4.189 3.960 -0.000 0.000 0.098 62 G HA3 0.229 4.189 3.960 -0.000 0.000 0.098 62 G C -1.612 173.217 174.900 -0.118 0.000 1.188 62 G CA -0.402 44.648 45.100 -0.082 0.000 1.237 62 G HN 0.236 nan 8.290 nan 0.000 0.596 63 K N -0.250 120.092 120.400 -0.098 0.000 2.385 63 K HA 0.701 5.021 4.320 -0.000 0.000 0.248 63 K C -1.439 175.081 176.600 -0.133 0.000 0.955 63 K CA -0.591 55.599 56.287 -0.163 0.000 0.816 63 K CB 2.576 35.023 32.500 -0.087 0.000 1.250 63 K HN 0.278 nan 8.250 nan 0.000 0.434 64 V N 4.838 124.640 119.914 -0.186 0.000 2.398 64 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 64 V C -0.274 175.856 176.094 0.059 0.000 1.026 64 V CA -0.807 61.479 62.300 -0.023 0.000 0.868 64 V CB 1.185 33.061 31.823 0.088 0.000 0.982 64 V HN 0.636 nan 8.190 nan 0.000 0.443 65 L N 3.163 124.422 121.223 0.061 0.000 2.330 65 L HA 0.591 4.931 4.340 -0.000 0.000 0.271 65 L C 1.362 178.273 176.870 0.068 0.000 1.013 65 L CA -0.612 54.266 54.840 0.062 0.000 0.816 65 L CB 1.554 43.637 42.059 0.040 0.000 1.287 65 L HN 0.745 nan 8.230 nan 0.000 0.435 66 G N 0.648 109.484 108.800 0.061 0.000 3.295 66 G HA2 0.042 4.002 3.960 -0.000 0.000 0.231 66 G HA3 0.042 4.002 3.960 -0.000 0.000 0.231 66 G C 0.314 175.236 174.900 0.036 0.000 1.277 66 G CA -0.033 45.097 45.100 0.051 0.000 1.013 66 G HN 0.442 nan 8.290 nan 0.000 0.509 67 S N -0.303 115.417 115.700 0.033 0.000 2.554 67 S HA 0.713 5.183 4.470 -0.000 0.000 0.278 67 S C 0.749 175.362 174.600 0.022 0.000 1.242 67 S CA 0.478 58.693 58.200 0.024 0.000 1.051 67 S CB 1.376 64.589 63.200 0.022 0.000 0.986 67 S HN 1.280 nan 8.310 nan 0.000 0.502 68 G N 1.142 109.950 108.800 0.015 0.000 2.698 68 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.225 68 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.225 68 G C -1.213 173.691 174.900 0.008 0.000 1.345 68 G CA -0.546 44.559 45.100 0.009 0.000 0.871 68 G HN 0.920 nan 8.290 nan 0.000 0.540 69 V N 0.110 120.025 119.914 0.002 0.000 2.604 69 V HA 0.743 4.863 4.120 -0.000 0.000 0.305 69 V C -0.183 175.911 176.094 -0.001 0.000 1.043 69 V CA -0.560 61.740 62.300 0.001 0.000 0.888 69 V CB 1.613 33.434 31.823 -0.003 0.000 0.995 69 V HN 1.242 nan 8.190 nan 0.000 0.429 70 L N 3.802 125.027 121.223 0.003 0.000 2.343 70 L HA 0.525 4.865 4.340 -0.000 0.000 0.278 70 L C 0.474 177.344 176.870 -0.000 0.000 0.996 70 L CA 0.662 55.504 54.840 0.003 0.000 0.831 70 L CB 1.754 43.822 42.059 0.014 0.000 1.232 70 L HN 0.731 nan 8.230 nan 0.000 0.413 71 Q N 2.518 122.315 119.800 -0.004 0.000 2.442 71 Q HA 0.218 4.558 4.340 -0.000 0.000 0.228 71 Q C -0.149 175.850 176.000 -0.002 0.000 0.902 71 Q CA -0.001 55.799 55.803 -0.004 0.000 0.933 71 Q CB 0.518 29.252 28.738 -0.007 0.000 1.071 71 Q HN 0.567 nan 8.270 nan 0.000 0.562 72 K N 2.217 122.616 120.400 -0.000 0.000 2.527 72 K HA -0.054 4.266 4.320 -0.000 0.000 0.278 72 K C -0.344 176.260 176.600 0.006 0.000 0.981 72 K CA 0.229 56.518 56.287 0.004 0.000 1.009 72 K CB 0.249 32.754 32.500 0.008 0.000 0.895 72 K HN -0.039 nan 8.250 nan 0.000 0.493 73 D N 3.250 123.653 120.400 0.006 0.000 2.522 73 D HA 0.137 4.777 4.640 -0.000 0.000 0.218 73 D C -0.756 175.550 176.300 0.011 0.000 1.149 73 D CA -0.546 53.456 54.000 0.004 0.000 0.981 73 D CB 0.064 40.865 40.800 0.001 0.000 1.041 73 D HN 0.262 nan 8.370 nan 0.000 0.518 74 V N 0.320 120.245 119.914 0.017 0.000 2.919 74 V HA 0.698 4.817 4.120 -0.000 0.000 0.316 74 V C 0.266 176.379 176.094 0.032 0.000 1.077 74 V CA -0.856 61.461 62.300 0.029 0.000 0.977 74 V CB 1.777 33.625 31.823 0.042 0.000 1.039 74 V HN 0.233 nan 8.190 nan 0.000 0.441 75 T N 2.530 117.111 114.554 0.045 0.000 2.744 75 T HA 0.610 4.960 4.350 -0.000 0.000 0.291 75 T C -0.320 174.433 174.700 0.088 0.000 0.957 75 T CA -0.207 61.924 62.100 0.052 0.000 1.002 75 T CB 1.086 69.987 68.868 0.056 0.000 0.919 75 T HN 0.676 nan 8.240 nan 0.000 0.468 76 V N 2.905 122.883 119.914 0.107 0.000 2.417 76 V HA 0.740 4.859 4.120 -0.000 0.000 0.291 76 V C 0.071 176.335 176.094 0.283 0.000 1.024 76 V CA -0.985 61.428 62.300 0.188 0.000 0.861 76 V CB 1.414 33.376 31.823 0.231 0.000 0.985 76 V HN 1.024 nan 8.190 nan 0.000 0.436 77 A N 4.196 127.170 122.820 0.257 0.000 2.285 77 A HA 0.936 5.256 4.320 -0.000 0.000 0.310 77 A C -0.023 177.654 177.584 0.156 0.000 1.266 77 A CA -0.091 52.106 52.037 0.266 0.000 0.832 77 A CB 0.977 20.103 19.000 0.209 0.000 1.163 77 A HN 1.260 nan 8.150 nan 0.000 0.499 78 A N 1.841 124.689 122.820 0.047 0.000 2.437 78 A HA 0.693 5.013 4.320 -0.000 0.000 0.292 78 A C 0.835 178.248 177.584 -0.285 0.000 1.173 78 A CA -0.228 51.632 52.037 -0.295 0.000 0.785 78 A CB 0.380 18.920 19.000 -0.767 0.000 1.351 78 A HN 0.986 nan 8.150 nan 0.000 0.431 79 V N 0.003 119.763 119.914 -0.257 0.000 2.358 79 V HA 0.017 4.137 4.120 -0.000 0.000 0.246 79 V C 0.712 176.692 176.094 -0.190 0.000 1.047 79 V CA 2.590 64.793 62.300 -0.161 0.000 1.035 79 V CB -0.677 31.078 31.823 -0.114 0.000 0.658 79 V HN 0.932 nan 8.190 nan 0.000 0.452 80 D N -2.827 117.356 120.400 -0.361 0.000 2.622 80 D HA 0.459 5.099 4.640 -0.000 0.000 0.255 80 D C -1.760 174.199 176.300 -0.570 0.000 1.246 80 D CA -0.576 53.240 54.000 -0.306 0.000 0.795 80 D CB 1.575 42.325 40.800 -0.084 0.000 1.369 80 D HN -0.050 nan 8.370 nan 0.000 0.425 81 F N 0.640 120.600 119.950 0.016 0.000 2.556 81 F HA 0.438 4.965 4.527 -0.000 0.000 0.314 81 F C 0.791 176.600 175.800 0.014 0.000 1.106 81 F CA -0.993 57.017 58.000 0.017 0.000 0.911 81 F CB 1.872 40.881 39.000 0.015 0.000 1.190 81 F HN 0.212 nan 8.300 nan 0.000 0.448 82 S N 0.571 116.378 115.700 0.178 0.000 2.580 82 S HA 0.273 4.743 4.470 -0.000 0.000 0.266 82 S C 1.327 175.999 174.600 0.120 0.000 1.354 82 S CA -0.144 58.123 58.200 0.111 0.000 1.008 82 S CB 1.000 64.247 63.200 0.079 0.000 0.898 82 S HN 0.973 nan 8.310 nan 0.000 0.555 83 G N 0.484 109.329 108.800 0.076 0.000 2.432 83 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.219 83 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.219 83 G C 1.237 176.163 174.900 0.043 0.000 1.135 83 G CA 1.093 46.226 45.100 0.054 0.000 0.767 83 G HN 0.742 nan 8.290 nan 0.000 0.550 84 T N 1.433 116.014 114.554 0.045 0.000 2.777 84 T HA 0.097 4.447 4.350 -0.000 0.000 0.266 84 T C 2.847 177.571 174.700 0.041 0.000 1.040 84 T CA 1.314 63.434 62.100 0.035 0.000 1.141 84 T CB -0.321 68.566 68.868 0.032 0.000 0.868 84 T HN 0.362 nan 8.240 nan 0.000 0.444 85 A N 1.601 124.465 122.820 0.074 0.000 1.865 85 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 85 A C 2.158 179.775 177.584 0.054 0.000 1.191 85 A CA 2.113 54.210 52.037 0.101 0.000 0.623 85 A CB -0.759 18.355 19.000 0.191 0.000 0.826 85 A HN 0.610 nan 8.150 nan 0.000 0.444 86 E N -1.123 119.094 120.200 0.028 0.000 2.265 86 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 86 E C 1.789 178.330 176.600 -0.098 0.000 0.996 86 E CA 1.502 57.818 56.400 -0.139 0.000 0.832 86 E CB -0.100 29.514 29.700 -0.143 0.000 0.756 86 E HN 0.581 nan 8.360 nan 0.000 0.491 87 T N 0.316 114.847 114.554 -0.037 0.000 2.809 87 T HA -0.030 4.320 4.350 -0.000 0.000 0.260 87 T C 1.594 176.277 174.700 -0.028 0.000 1.039 87 T CA 0.986 63.067 62.100 -0.031 0.000 1.141 87 T CB 0.001 68.862 68.868 -0.012 0.000 0.869 87 T HN 0.131 nan 8.240 nan 0.000 0.437 88 K N 0.698 121.090 120.400 -0.013 0.000 2.097 88 K HA 0.063 4.383 4.320 -0.000 0.000 0.205 88 K C 2.161 178.752 176.600 -0.016 0.000 1.050 88 K CA 1.023 57.306 56.287 -0.007 0.000 0.938 88 K CB -0.255 32.250 32.500 0.007 0.000 0.718 88 K HN 0.328 nan 8.250 nan 0.000 0.442 89 I N 1.426 121.979 120.570 -0.028 0.000 2.202 89 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 89 I C 1.433 177.517 176.117 -0.055 0.000 1.091 89 I CA 1.142 62.419 61.300 -0.038 0.000 1.368 89 I CB -0.238 37.726 38.000 -0.060 0.000 1.058 89 I HN 0.077 nan 8.210 nan 0.000 0.410 90 D N 0.610 120.963 120.400 -0.079 0.000 2.351 90 D HA -0.157 4.483 4.640 -0.000 0.000 0.216 90 D C 2.133 178.407 176.300 -0.043 0.000 0.968 90 D CA 0.829 54.786 54.000 -0.071 0.000 0.899 90 D CB -0.105 40.645 40.800 -0.084 0.000 0.907 90 D HN 0.492 nan 8.370 nan 0.000 0.514 91 Q N -0.365 119.415 119.800 -0.033 0.000 2.187 91 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 91 Q C 2.049 178.038 176.000 -0.018 0.000 0.957 91 Q CA 0.974 56.763 55.803 -0.022 0.000 0.857 91 Q CB 0.498 29.226 28.738 -0.017 0.000 0.929 91 Q HN 0.345 nan 8.270 nan 0.000 0.453 92 V N -5.552 114.352 119.914 -0.017 0.000 3.548 92 V HA 0.498 4.618 4.120 -0.000 0.000 0.279 92 V C 0.643 176.730 176.094 -0.012 0.000 1.446 92 V CA 0.485 62.778 62.300 -0.012 0.000 1.023 92 V CB 0.759 32.578 31.823 -0.007 0.000 0.820 92 V HN 0.206 nan 8.190 nan 0.000 0.438 93 G N -0.120 108.669 108.800 -0.018 0.000 3.111 93 G HA2 0.599 4.559 3.960 -0.000 0.000 0.158 93 G HA3 0.599 4.559 3.960 -0.000 0.000 0.158 93 G C -1.425 173.456 174.900 -0.032 0.000 1.161 93 G CA 0.004 45.094 45.100 -0.016 0.000 1.025 93 G HN 0.277 nan 8.290 nan 0.000 0.619 94 E N -0.538 119.640 120.200 -0.036 0.000 2.291 94 E HA 0.558 4.908 4.350 -0.000 0.000 0.276 94 E C -0.857 175.684 176.600 -0.098 0.000 0.896 94 E CA -0.791 55.571 56.400 -0.062 0.000 0.774 94 E CB 2.034 31.712 29.700 -0.036 0.000 1.227 94 E HN 0.707 nan 8.360 nan 0.000 0.413 95 A N 3.025 125.717 122.820 -0.213 0.000 2.301 95 A HA 0.650 4.970 4.320 -0.000 0.000 0.298 95 A C -0.789 176.617 177.584 -0.296 0.000 1.185 95 A CA -0.354 51.413 52.037 -0.449 0.000 0.830 95 A CB 0.965 19.451 19.000 -0.857 0.000 1.112 95 A HN 0.324 nan 8.150 nan 0.000 0.508 96 V N 1.925 121.777 119.914 -0.103 0.000 2.888 96 V HA 0.484 4.604 4.120 -0.000 0.000 0.309 96 V C 0.399 176.638 176.094 0.240 0.000 1.114 96 V CA -0.304 62.027 62.300 0.052 0.000 0.940 96 V CB 2.352 34.214 31.823 0.065 0.000 1.021 96 V HN 1.183 nan 8.190 nan 0.000 0.426 97 S N 3.840 119.642 115.700 0.170 0.000 2.580 97 S HA 0.274 4.744 4.470 -0.000 0.000 0.274 97 S C 0.859 175.496 174.600 0.062 0.000 1.329 97 S CA -0.303 57.997 58.200 0.166 0.000 1.036 97 S CB 0.987 64.244 63.200 0.094 0.000 0.919 97 S HN 0.560 nan 8.310 nan 0.000 0.515 98 L N 2.329 123.560 121.223 0.013 0.000 2.261 98 L HA -0.010 4.330 4.340 -0.000 0.000 0.216 98 L C 2.269 179.024 176.870 -0.193 0.000 1.114 98 L CA 1.767 56.551 54.840 -0.094 0.000 0.777 98 L CB -1.091 40.902 42.059 -0.110 0.000 0.910 98 L HN 0.822 nan 8.230 nan 0.000 0.440 99 E N -1.415 118.712 120.200 -0.121 0.000 2.208 99 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 99 E C 2.147 178.675 176.600 -0.119 0.000 0.988 99 E CA 0.708 57.026 56.400 -0.136 0.000 0.828 99 E CB -0.046 29.606 29.700 -0.079 0.000 0.763 99 E HN 0.572 nan 8.360 nan 0.000 0.478 100 Q N -0.202 119.555 119.800 -0.071 0.000 2.163 100 Q HA 0.094 4.434 4.340 -0.000 0.000 0.198 100 Q C 2.207 178.177 176.000 -0.050 0.000 0.954 100 Q CA 0.887 56.665 55.803 -0.043 0.000 0.851 100 Q CB -0.015 28.719 28.738 -0.006 0.000 0.928 100 Q HN 0.266 nan 8.270 nan 0.000 0.459 101 A N 1.549 124.329 122.820 -0.066 0.000 1.865 101 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 101 A C 2.071 179.582 177.584 -0.123 0.000 1.191 101 A CA 1.262 53.283 52.037 -0.027 0.000 0.623 101 A CB -0.808 18.196 19.000 0.008 0.000 0.826 101 A HN 0.306 nan 8.150 nan 0.000 0.444 102 I N -0.576 119.726 120.570 -0.446 0.000 2.315 102 I HA -0.307 3.863 4.170 -0.000 0.000 0.251 102 I C 2.578 178.593 176.117 -0.169 0.000 1.125 102 I CA 2.001 62.973 61.300 -0.547 0.000 1.392 102 I CB -0.315 37.322 38.000 -0.605 0.000 1.065 102 I HN 0.582 nan 8.210 nan 0.000 0.424 103 E N 1.027 121.163 120.200 -0.106 0.000 2.076 103 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 103 E C 1.623 178.232 176.600 0.014 0.000 0.979 103 E CA 0.799 57.177 56.400 -0.037 0.000 0.807 103 E CB 0.156 29.833 29.700 -0.038 0.000 0.761 103 E HN 0.466 nan 8.360 nan 0.000 0.454 104 N N 0.994 119.712 118.700 0.030 0.000 2.515 104 N HA -0.084 4.656 4.740 -0.000 0.000 0.185 104 N C 0.096 175.664 175.510 0.096 0.000 1.109 104 N CA 0.547 53.630 53.050 0.055 0.000 0.903 104 N CB 0.225 38.743 38.487 0.052 0.000 0.969 104 N HN 0.074 nan 8.380 nan 0.000 0.450 105 N N -0.065 118.722 118.700 0.146 0.000 2.732 105 N HA 0.118 4.858 4.740 -0.000 0.000 0.230 105 N C -2.424 173.300 175.510 0.357 0.000 1.487 105 N CA -1.135 52.049 53.050 0.223 0.000 0.765 105 N CB 0.812 39.456 38.487 0.261 0.000 1.384 105 N HN -0.161 nan 8.380 nan 0.000 0.530 106 P HA -0.028 nan 4.420 nan 0.000 0.228 106 P C 0.174 177.690 177.300 0.361 0.000 1.151 106 P CA 0.938 64.234 63.100 0.327 0.000 0.770 106 P CB 0.553 32.345 31.700 0.153 0.000 0.786 107 E N -0.368 119.963 120.200 0.219 0.000 2.489 107 E HA 0.238 4.588 4.350 -0.000 0.000 0.193 107 E C 1.207 177.782 176.600 -0.041 0.000 1.057 107 E CA 0.247 56.699 56.400 0.086 0.000 0.866 107 E CB -1.007 28.726 29.700 0.055 0.000 0.916 107 E HN 0.157 nan 8.360 nan 0.000 0.500 108 G N 1.855 110.635 108.800 -0.033 0.000 2.369 108 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.286 108 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.286 108 G C 0.008 174.731 174.900 -0.294 0.000 0.938 108 G CA 0.662 45.484 45.100 -0.463 0.000 1.271 108 G HN 0.288 nan 8.290 nan 0.000 0.488 109 S N 0.621 116.262 115.700 -0.098 0.000 2.578 109 S HA 0.689 5.159 4.470 -0.000 0.000 0.301 109 S C 0.318 174.930 174.600 0.020 0.000 1.091 109 S CA -0.488 57.659 58.200 -0.087 0.000 1.032 109 S CB 1.493 64.697 63.200 0.005 0.000 1.064 109 S HN 0.875 nan 8.310 nan 0.000 0.508 110 H N -1.321 117.715 119.070 -0.056 0.000 2.677 110 H HA -0.119 4.437 4.556 -0.000 0.000 0.321 110 H C -0.528 174.781 175.328 -0.032 0.000 1.171 110 H CA 0.835 56.863 56.048 -0.033 0.000 1.139 110 H CB -1.661 28.096 29.762 -0.009 0.000 1.515 110 H HN 0.699 nan 8.280 nan 0.000 0.423 111 V N 0.754 120.659 119.914 -0.016 0.000 2.823 111 V HA 0.720 4.840 4.120 -0.000 0.000 0.312 111 V C -0.321 175.749 176.094 -0.040 0.000 1.072 111 V CA -0.977 61.306 62.300 -0.030 0.000 0.937 111 V CB 2.689 34.430 31.823 -0.136 0.000 1.013 111 V HN 0.420 nan 8.190 nan 0.000 0.430 112 R N 4.253 124.750 120.500 -0.004 0.000 2.513 112 R HA 0.696 5.036 4.340 -0.000 0.000 0.301 112 R C -1.839 174.461 176.300 0.001 0.000 0.968 112 R CA -0.364 55.733 56.100 -0.004 0.000 0.872 112 R CB 1.880 32.196 30.300 0.027 0.000 1.177 112 R HN 0.628 nan 8.270 nan 0.000 0.444 113 V N 6.356 126.257 119.914 -0.023 0.000 2.461 113 V HA 0.397 4.517 4.120 -0.000 0.000 0.275 113 V C -0.031 176.059 176.094 -0.007 0.000 1.047 113 V CA -0.369 61.923 62.300 -0.014 0.000 0.955 113 V CB 1.121 32.924 31.823 -0.034 0.000 0.988 113 V HN 0.606 nan 8.190 nan 0.000 0.471 114 I N 6.216 126.796 120.570 0.016 0.000 2.498 114 I HA 0.651 4.821 4.170 -0.000 0.000 0.290 114 I C 0.027 176.157 176.117 0.021 0.000 1.032 114 I CA -0.494 60.822 61.300 0.026 0.000 1.073 114 I CB 1.969 40.012 38.000 0.071 0.000 1.251 114 I HN 0.805 nan 8.210 nan 0.000 0.426 115 R N 0.000 120.508 120.500 0.013 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 30.300 30.300 -0.001 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535