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 1lob_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.721 174.700 0.036 0.000 1.109 1 T CA 0.000 62.114 62.100 0.024 0.000 1.349 1 T CB 0.000 68.883 68.868 0.025 0.000 0.612 2 E N 1.164 121.390 120.200 0.043 0.000 2.292 2 E HA 0.694 5.043 4.350 -0.001 0.000 0.272 2 E C -0.837 175.804 176.600 0.068 0.000 0.881 2 E CA -0.996 55.443 56.400 0.065 0.000 0.754 2 E CB 2.259 32.017 29.700 0.096 0.000 1.201 2 E HN 0.737 nan 8.360 nan 0.000 0.425 3 T N -0.969 113.627 114.554 0.070 0.000 2.906 3 T HA 0.664 5.013 4.350 -0.001 0.000 0.295 3 T C -0.466 174.283 174.700 0.081 0.000 1.061 3 T CA -0.735 61.409 62.100 0.072 0.000 1.000 3 T CB 1.904 70.805 68.868 0.056 0.000 1.103 3 T HN 0.212 nan 8.240 nan 0.000 0.486 4 T N 1.970 116.575 114.554 0.086 0.000 2.921 4 T HA 0.734 5.083 4.350 -0.001 0.000 0.297 4 T C -0.959 173.787 174.700 0.077 0.000 1.013 4 T CA -0.677 61.487 62.100 0.107 0.000 0.990 4 T CB 1.623 70.570 68.868 0.133 0.000 1.023 4 T HN 0.816 nan 8.240 nan 0.000 0.447 5 S N 2.355 118.105 115.700 0.084 0.000 2.546 5 S HA 0.912 5.381 4.470 -0.001 0.000 0.274 5 S C -1.324 173.325 174.600 0.082 0.000 1.121 5 S CA -0.981 57.221 58.200 0.004 0.000 0.887 5 S CB 1.381 64.576 63.200 -0.009 0.000 1.094 5 S HN 0.764 nan 8.310 nan 0.000 0.474 6 F N -1.034 118.832 119.950 -0.141 0.000 2.713 6 F HA 0.877 5.403 4.527 -0.001 0.000 0.311 6 F C -0.944 174.796 175.800 -0.099 0.000 1.141 6 F CA -0.896 57.030 58.000 -0.123 0.000 0.939 6 F CB 1.043 39.913 39.000 -0.216 0.000 1.325 6 F HN 0.613 nan 8.300 nan 0.000 0.453 7 S N 1.076 116.845 115.700 0.115 0.000 2.536 7 S HA 0.852 5.322 4.470 -0.001 0.000 0.271 7 S C -1.507 173.142 174.600 0.083 0.000 1.134 7 S CA -0.721 57.484 58.200 0.009 0.000 0.897 7 S CB 1.644 64.817 63.200 -0.045 0.000 1.094 7 S HN 0.845 nan 8.310 nan 0.000 0.473 8 I N 2.255 122.829 120.570 0.007 0.000 2.468 8 I HA 0.312 4.482 4.170 -0.001 0.000 0.284 8 I C 0.500 176.453 176.117 -0.274 0.000 1.038 8 I CA -0.653 60.531 61.300 -0.194 0.000 1.083 8 I CB 2.067 39.825 38.000 -0.404 0.000 1.223 8 I HN 0.727 nan 8.210 nan 0.000 0.443 9 T N 3.520 117.959 114.554 -0.190 0.000 3.043 9 T HA 0.084 4.434 4.350 -0.001 0.000 0.263 9 T C 0.569 175.198 174.700 -0.118 0.000 1.094 9 T CA 1.110 63.144 62.100 -0.111 0.000 1.127 9 T CB 0.044 68.877 68.868 -0.059 0.000 0.905 9 T HN 0.404 nan 8.240 nan 0.000 0.490 10 K N 0.438 120.709 120.400 -0.214 0.000 2.565 10 K HA 0.356 4.675 4.320 -0.001 0.000 0.251 10 K C -1.945 174.548 176.600 -0.179 0.000 0.956 10 K CA -0.552 55.681 56.287 -0.091 0.000 0.809 10 K CB 1.212 33.700 32.500 -0.020 0.000 1.267 10 K HN -0.019 nan 8.250 nan 0.000 0.438 11 F N 1.448 121.436 119.950 0.063 0.000 2.411 11 F HA 0.359 4.884 4.527 -0.002 0.000 0.350 11 F C 1.262 177.095 175.800 0.055 0.000 1.114 11 F CA -0.012 58.032 58.000 0.074 0.000 1.135 11 F CB 1.519 40.568 39.000 0.082 0.000 1.120 11 F HN 0.538 nan 8.300 nan 0.000 0.495 12 G N 3.355 112.276 108.800 0.203 0.000 2.528 12 G HA2 0.318 4.277 3.960 -0.001 0.000 0.289 12 G HA3 0.318 4.277 3.960 -0.001 0.000 0.289 12 G C -1.682 173.300 174.900 0.136 0.000 1.192 12 G CA -1.322 43.857 45.100 0.133 0.000 0.921 12 G HN 0.430 nan 8.290 nan 0.000 0.512 13 P HA -0.100 nan 4.420 nan 0.000 0.219 13 P C 0.033 177.363 177.300 0.051 0.000 1.146 13 P CA 1.335 64.472 63.100 0.062 0.000 0.808 13 P CB 0.411 32.141 31.700 0.050 0.000 0.779 14 D N -0.427 120.019 120.400 0.076 0.000 2.375 14 D HA 0.195 4.835 4.640 -0.001 0.000 0.259 14 D C -0.925 175.455 176.300 0.133 0.000 1.235 14 D CA -0.460 53.589 54.000 0.082 0.000 0.924 14 D CB 0.300 41.132 40.800 0.053 0.000 1.143 14 D HN -0.294 nan 8.370 nan 0.000 0.529 15 Q N 2.283 122.221 119.800 0.229 0.000 2.563 15 Q HA 0.247 4.587 4.340 -0.001 0.000 0.232 15 Q C 0.469 176.616 176.000 0.245 0.000 1.106 15 Q CA -0.104 55.856 55.803 0.263 0.000 0.913 15 Q CB 0.919 29.916 28.738 0.431 0.000 1.175 15 Q HN 0.444 nan 8.270 nan 0.000 0.540 16 Q N 1.068 120.942 119.800 0.124 0.000 2.488 16 Q HA -0.063 4.276 4.340 -0.001 0.000 0.211 16 Q C 0.455 176.438 176.000 -0.028 0.000 0.967 16 Q CA 0.724 56.566 55.803 0.066 0.000 0.926 16 Q CB 0.347 29.104 28.738 0.031 0.000 0.992 16 Q HN 0.648 nan 8.270 nan 0.000 0.506 17 N N -0.023 118.639 118.700 -0.063 0.000 2.370 17 N HA 0.021 4.760 4.740 -0.001 0.000 0.198 17 N C -0.128 175.185 175.510 -0.328 0.000 1.156 17 N CA 0.219 53.135 53.050 -0.223 0.000 0.839 17 N CB 0.170 38.540 38.487 -0.195 0.000 0.989 17 N HN 0.115 nan 8.380 nan 0.000 0.468 18 L N 0.358 121.437 121.223 -0.239 0.000 2.354 18 L HA 0.553 4.892 4.340 -0.001 0.000 0.269 18 L C -0.302 176.286 176.870 -0.471 0.000 1.005 18 L CA -1.036 53.553 54.840 -0.418 0.000 0.819 18 L CB 2.244 43.915 42.059 -0.647 0.000 1.311 18 L HN -0.135 nan 8.230 nan 0.000 0.423 19 I N 1.718 122.008 120.570 -0.466 0.000 2.321 19 I HA 0.306 4.475 4.170 -0.001 0.000 0.291 19 I C -0.818 175.066 176.117 -0.388 0.000 0.998 19 I CA -0.200 60.926 61.300 -0.290 0.000 1.227 19 I CB 1.034 38.923 38.000 -0.186 0.000 1.368 19 I HN 0.275 nan 8.210 nan 0.000 0.466 20 F N 4.842 124.789 119.950 -0.004 0.000 2.404 20 F HA 0.512 5.038 4.527 -0.001 0.000 0.339 20 F C 0.348 176.157 175.800 0.014 0.000 1.105 20 F CA -0.336 57.673 58.000 0.015 0.000 1.087 20 F CB 1.216 40.238 39.000 0.037 0.000 1.143 20 F HN 0.370 nan 8.300 nan 0.000 0.491 21 Q N 0.977 120.887 119.800 0.184 0.000 2.389 21 Q HA 0.583 4.923 4.340 -0.001 0.000 0.277 21 Q C 0.351 176.415 176.000 0.108 0.000 1.082 21 Q CA -0.508 55.359 55.803 0.105 0.000 0.810 21 Q CB 2.645 31.413 28.738 0.051 0.000 1.374 21 Q HN 0.892 nan 8.270 nan 0.000 0.422 22 G N 1.988 110.830 108.800 0.070 0.000 2.561 22 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.289 22 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.289 22 G C -0.083 174.863 174.900 0.077 0.000 1.169 22 G CA 0.470 45.605 45.100 0.058 0.000 0.980 22 G HN 0.724 nan 8.290 nan 0.000 0.550 23 D N 2.098 122.553 120.400 0.091 0.000 2.340 23 D HA 0.335 4.974 4.640 -0.001 0.000 0.217 23 D C 1.431 177.862 176.300 0.218 0.000 1.081 23 D CA 0.863 54.930 54.000 0.111 0.000 0.842 23 D CB -0.285 40.574 40.800 0.097 0.000 0.934 23 D HN 0.731 nan 8.370 nan 0.000 0.511 24 G N 0.901 109.836 108.800 0.225 0.000 2.380 24 G HA2 0.306 4.265 3.960 -0.001 0.000 0.242 24 G HA3 0.306 4.265 3.960 -0.001 0.000 0.242 24 G C -0.463 174.610 174.900 0.288 0.000 1.298 24 G CA 0.170 45.439 45.100 0.282 0.000 0.878 24 G HN 0.161 nan 8.290 nan 0.000 0.542 25 Y N -1.121 119.125 120.300 -0.090 0.000 2.750 25 Y HA 0.718 5.268 4.550 -0.001 0.000 0.335 25 Y C -0.295 175.432 175.900 -0.287 0.000 1.252 25 Y CA -1.246 56.578 58.100 -0.459 0.000 1.064 25 Y CB 0.562 38.836 38.460 -0.311 0.000 1.321 25 Y HN 0.717 nan 8.280 nan 0.000 0.451 26 T N -0.186 114.087 114.554 -0.468 0.000 2.859 26 T HA 0.718 5.067 4.350 -0.001 0.000 0.281 26 T C -0.601 173.938 174.700 -0.268 0.000 1.005 26 T CA -0.474 61.431 62.100 -0.325 0.000 1.025 26 T CB 1.708 70.563 68.868 -0.022 0.000 0.977 26 T HN 1.020 nan 8.240 nan 0.000 0.458 27 T N 0.791 115.198 114.554 -0.244 0.000 2.886 27 T HA 0.411 4.760 4.350 -0.001 0.000 0.330 27 T C -0.672 173.999 174.700 -0.048 0.000 1.488 27 T CA -0.691 61.347 62.100 -0.104 0.000 1.054 27 T CB 1.079 69.858 68.868 -0.148 0.000 1.348 27 T HN 0.757 nan 8.240 nan 0.000 0.489 28 K N 2.338 122.746 120.400 0.013 0.000 3.010 28 K HA -0.181 4.138 4.320 -0.001 0.000 0.255 28 K C 0.194 176.823 176.600 0.048 0.000 0.929 28 K CA 1.539 57.844 56.287 0.030 0.000 0.687 28 K CB -1.363 31.151 32.500 0.023 0.000 1.304 28 K HN 0.743 nan 8.250 nan 0.000 0.479 29 E N -1.831 118.413 120.200 0.074 0.000 2.586 29 E HA -0.260 4.089 4.350 -0.001 0.000 0.259 29 E C -0.565 176.165 176.600 0.217 0.000 1.107 29 E CA 1.468 57.953 56.400 0.141 0.000 0.754 29 E CB -0.907 28.856 29.700 0.104 0.000 1.335 29 E HN 0.620 nan 8.360 nan 0.000 0.411 30 R N -0.337 120.236 120.500 0.123 0.000 2.795 30 R HA 0.588 4.927 4.340 -0.001 0.000 0.275 30 R C -0.735 175.438 176.300 -0.211 0.000 0.981 30 R CA -1.309 54.810 56.100 0.032 0.000 0.917 30 R CB 1.371 31.657 30.300 -0.024 0.000 1.202 30 R HN 0.040 nan 8.270 nan 0.000 0.469 31 L N 1.297 122.205 121.223 -0.524 0.000 2.278 31 L HA 0.322 4.661 4.340 -0.001 0.000 0.287 31 L C -0.747 175.939 176.870 -0.306 0.000 1.072 31 L CA 0.586 55.089 54.840 -0.561 0.000 0.819 31 L CB 1.414 42.918 42.059 -0.924 0.000 1.176 31 L HN 0.506 nan 8.230 nan 0.000 0.435 32 T N 6.974 121.326 114.554 -0.336 0.000 2.762 32 T HA 0.260 4.609 4.350 -0.001 0.000 0.303 32 T C 1.265 175.911 174.700 -0.088 0.000 0.977 32 T CA -0.452 61.505 62.100 -0.239 0.000 0.961 32 T CB 0.787 69.405 68.868 -0.416 0.000 0.944 32 T HN 0.429 nan 8.240 nan 0.000 0.481 33 L N 3.077 124.310 121.223 0.017 0.000 2.068 33 L HA 0.147 4.487 4.340 -0.001 0.000 0.204 33 L C 1.673 178.612 176.870 0.115 0.000 1.076 33 L CA 1.389 56.286 54.840 0.095 0.000 0.753 33 L CB -1.153 40.994 42.059 0.148 0.000 0.910 33 L HN 0.691 nan 8.230 nan 0.000 0.439 34 T N -2.994 111.626 114.554 0.110 0.000 2.906 34 T HA 0.488 4.837 4.350 -0.001 0.000 0.295 34 T C -0.003 174.761 174.700 0.107 0.000 1.061 34 T CA -0.940 61.229 62.100 0.115 0.000 1.000 34 T CB 2.900 71.832 68.868 0.108 0.000 1.103 34 T HN -0.223 nan 8.240 nan 0.000 0.486 35 K N 0.647 121.116 120.400 0.114 0.000 2.148 35 K HA 0.659 4.979 4.320 -0.001 0.000 0.239 35 K C 0.283 176.929 176.600 0.077 0.000 1.018 35 K CA -0.869 55.477 56.287 0.098 0.000 0.923 35 K CB 1.167 33.730 32.500 0.106 0.000 1.117 35 K HN 0.887 nan 8.250 nan 0.000 0.477 36 A N 1.438 124.298 122.820 0.066 0.000 2.906 36 A HA 0.297 4.616 4.320 -0.001 0.000 0.289 36 A C -0.311 177.302 177.584 0.048 0.000 1.675 36 A CA -0.141 51.930 52.037 0.058 0.000 1.372 36 A CB -0.563 18.468 19.000 0.053 0.000 1.091 36 A HN 0.317 nan 8.150 nan 0.000 0.579 37 V N 3.009 122.951 119.914 0.046 0.000 3.087 37 V HA 0.521 4.641 4.120 -0.001 0.000 0.306 37 V C -0.470 175.641 176.094 0.029 0.000 1.187 37 V CA -1.196 61.125 62.300 0.035 0.000 0.999 37 V CB 2.023 33.866 31.823 0.034 0.000 1.049 37 V HN 0.866 nan 8.190 nan 0.000 0.431 38 R N 3.452 123.964 120.500 0.019 0.000 2.641 38 R HA 0.376 4.715 4.340 -0.001 0.000 0.269 38 R C 0.253 176.561 176.300 0.013 0.000 1.074 38 R CA 0.166 56.272 56.100 0.010 0.000 1.133 38 R CB 0.023 30.325 30.300 0.004 0.000 1.029 38 R HN 0.868 nan 8.270 nan 0.000 0.488 39 N N 0.355 119.059 118.700 0.008 0.000 2.725 39 N HA -0.163 4.576 4.740 -0.001 0.000 0.251 39 N C -0.535 174.990 175.510 0.024 0.000 1.031 39 N CA 1.676 54.734 53.050 0.015 0.000 0.720 39 N CB -1.109 37.385 38.487 0.013 0.000 0.930 39 N HN 0.826 nan 8.380 nan 0.000 0.543 40 T N -4.062 110.512 114.554 0.032 0.000 2.940 40 T HA 0.767 5.116 4.350 -0.001 0.000 0.288 40 T C 0.029 174.757 174.700 0.046 0.000 1.045 40 T CA -0.812 61.311 62.100 0.039 0.000 1.018 40 T CB 2.924 71.820 68.868 0.047 0.000 1.151 40 T HN 0.048 nan 8.240 nan 0.000 0.529 41 V N -0.341 119.599 119.914 0.045 0.000 2.876 41 V HA 0.904 5.024 4.120 -0.001 0.000 0.312 41 V C -0.440 175.690 176.094 0.060 0.000 1.085 41 V CA -0.081 62.245 62.300 0.043 0.000 0.945 41 V CB 1.698 33.530 31.823 0.015 0.000 1.017 41 V HN 1.494 nan 8.190 nan 0.000 0.428 42 G N 5.647 114.491 108.800 0.073 0.000 2.719 42 G HA2 0.755 4.714 3.960 -0.001 0.000 0.298 42 G HA3 0.755 4.714 3.960 -0.001 0.000 0.298 42 G C -1.384 173.572 174.900 0.093 0.000 1.433 42 G CA -0.850 44.311 45.100 0.101 0.000 1.034 42 G HN 0.808 nan 8.290 nan 0.000 0.517 43 R N 0.201 120.762 120.500 0.102 0.000 2.808 43 R HA 0.858 5.197 4.340 -0.001 0.000 0.272 43 R C -1.134 175.211 176.300 0.075 0.000 0.995 43 R CA -1.064 55.096 56.100 0.099 0.000 0.917 43 R CB 2.663 33.026 30.300 0.105 0.000 1.217 43 R HN 0.807 nan 8.270 nan 0.000 0.471 44 A N 2.197 125.014 122.820 -0.005 0.000 2.459 44 A HA 0.616 4.935 4.320 -0.001 0.000 0.296 44 A C -1.250 176.210 177.584 -0.207 0.000 1.039 44 A CA -0.685 51.240 52.037 -0.186 0.000 0.698 44 A CB 1.262 20.123 19.000 -0.232 0.000 1.261 44 A HN 0.521 nan 8.150 nan 0.000 0.405 45 L N 1.639 122.706 121.223 -0.260 0.000 2.354 45 L HA 0.470 4.810 4.340 -0.001 0.000 0.269 45 L C -0.558 176.196 176.870 -0.193 0.000 1.005 45 L CA -1.017 53.684 54.840 -0.232 0.000 0.819 45 L CB 1.734 43.675 42.059 -0.197 0.000 1.311 45 L HN 0.793 nan 8.230 nan 0.000 0.423 46 Y N 0.999 121.145 120.300 -0.257 0.000 2.511 46 Y HA -0.050 4.500 4.550 -0.001 0.000 0.332 46 Y C 1.553 177.294 175.900 -0.265 0.000 1.177 46 Y CA 0.121 58.035 58.100 -0.309 0.000 1.422 46 Y CB 1.367 39.649 38.460 -0.296 0.000 1.271 46 Y HN 0.759 nan 8.280 nan 0.000 0.550 47 S N 1.644 116.837 115.700 -0.846 0.000 2.383 47 S HA -0.107 4.362 4.470 -0.001 0.000 0.227 47 S C 1.082 175.384 174.600 -0.497 0.000 1.026 47 S CA 0.707 58.551 58.200 -0.592 0.000 0.981 47 S CB -0.530 62.356 63.200 -0.523 0.000 0.818 47 S HN 0.576 nan 8.310 nan 0.000 0.472 48 S N 3.295 118.626 115.700 -0.615 0.000 2.548 48 S HA 0.423 4.893 4.470 -0.001 0.000 0.277 48 S C -2.625 171.956 174.600 -0.031 0.000 1.315 48 S CA -1.647 56.441 58.200 -0.186 0.000 1.050 48 S CB 0.056 63.253 63.200 -0.004 0.000 0.918 48 S HN 0.156 nan 8.310 nan 0.000 0.497 49 P HA 0.203 nan 4.420 nan 0.000 0.267 49 P C -0.953 176.356 177.300 0.015 0.000 1.200 49 P CA 0.084 63.163 63.100 -0.035 0.000 0.772 49 P CB 0.286 31.940 31.700 -0.076 0.000 0.855 50 I N 2.014 122.594 120.570 0.017 0.000 2.474 50 I HA 0.209 4.378 4.170 -0.001 0.000 0.294 50 I C 0.298 176.457 176.117 0.070 0.000 1.005 50 I CA -0.699 60.633 61.300 0.054 0.000 1.113 50 I CB 1.229 39.247 38.000 0.031 0.000 1.289 50 I HN 0.344 nan 8.210 nan 0.000 0.436 51 H N 6.198 125.271 119.070 0.004 0.000 2.911 51 H HA 0.287 4.842 4.556 -0.001 0.000 0.273 51 H C 0.353 175.704 175.328 0.038 0.000 1.157 51 H CA 0.049 56.092 56.048 -0.009 0.000 1.402 51 H CB 1.087 30.845 29.762 -0.008 0.000 1.463 51 H HN 0.604 nan 8.280 nan 0.000 0.475 52 I N 5.333 126.038 120.570 0.224 0.000 2.867 52 I HA 0.099 4.268 4.170 -0.001 0.000 0.265 52 I C -0.083 176.224 176.117 0.316 0.000 1.162 52 I CA 0.205 61.642 61.300 0.229 0.000 1.471 52 I CB 0.227 38.347 38.000 0.199 0.000 1.123 52 I HN 0.480 nan 8.210 nan 0.000 0.440 53 W N -0.493 120.856 121.300 0.082 0.000 3.025 53 W HA 0.515 5.175 4.660 -0.000 0.000 0.343 53 W C -1.937 174.570 176.519 -0.020 0.000 1.246 53 W CA -1.183 56.173 57.345 0.018 0.000 1.178 53 W CB 0.288 29.784 29.460 0.061 0.000 1.463 53 W HN -0.150 nan 8.180 nan 0.000 0.578 54 D N 0.291 120.714 120.400 0.038 0.000 2.593 54 D HA 0.324 4.963 4.640 -0.001 0.000 0.251 54 D C 0.958 177.273 176.300 0.025 0.000 1.140 54 D CA -0.273 53.643 54.000 -0.139 0.000 0.855 54 D CB 2.268 42.971 40.800 -0.161 0.000 1.267 54 D HN 0.349 nan 8.370 nan 0.000 0.532 55 S N 3.195 118.801 115.700 -0.157 0.000 2.447 55 S HA -0.204 4.265 4.470 -0.001 0.000 0.233 55 S C 1.508 176.173 174.600 0.108 0.000 1.006 55 S CA 0.842 59.107 58.200 0.109 0.000 0.957 55 S CB -0.268 62.942 63.200 0.017 0.000 0.773 55 S HN 0.548 nan 8.310 nan 0.000 0.507 56 K N 1.988 122.417 120.400 0.048 0.000 2.296 56 K HA 0.070 4.389 4.320 -0.001 0.000 0.200 56 K C 1.873 178.508 176.600 0.059 0.000 1.048 56 K CA 1.339 57.656 56.287 0.050 0.000 0.966 56 K CB -1.025 31.492 32.500 0.029 0.000 0.754 56 K HN 0.554 nan 8.250 nan 0.000 0.466 57 T N -4.386 110.208 114.554 0.065 0.000 3.015 57 T HA 0.314 4.664 4.350 -0.001 0.000 0.250 57 T C 1.702 176.458 174.700 0.095 0.000 1.057 57 T CA 0.170 62.309 62.100 0.064 0.000 1.066 57 T CB 0.116 69.010 68.868 0.043 0.000 0.959 57 T HN 0.377 nan 8.240 nan 0.000 0.488 58 G N 1.988 110.882 108.800 0.156 0.000 2.205 58 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.261 58 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.261 58 G C 0.055 175.063 174.900 0.181 0.000 0.980 58 G CA -0.008 45.208 45.100 0.194 0.000 0.632 58 G HN 0.621 nan 8.290 nan 0.000 0.533 59 N N -0.021 118.764 118.700 0.141 0.000 2.453 59 N HA 0.442 5.181 4.740 -0.001 0.000 0.253 59 N C 0.159 175.779 175.510 0.183 0.000 1.252 59 N CA 0.540 53.660 53.050 0.117 0.000 0.917 59 N CB 1.547 40.073 38.487 0.065 0.000 1.117 59 N HN 0.261 nan 8.380 nan 0.000 0.442 60 V N 0.206 120.224 119.914 0.174 0.000 2.876 60 V HA 0.615 4.734 4.120 -0.001 0.000 0.312 60 V C 0.074 176.307 176.094 0.232 0.000 1.085 60 V CA -1.157 61.294 62.300 0.253 0.000 0.945 60 V CB 1.784 33.766 31.823 0.264 0.000 1.017 60 V HN 0.785 nan 8.190 nan 0.000 0.428 61 A N 2.927 125.918 122.820 0.285 0.000 2.322 61 A HA 0.628 4.948 4.320 -0.001 0.000 0.269 61 A C 0.000 177.818 177.584 0.389 0.000 1.094 61 A CA -0.415 51.790 52.037 0.280 0.000 0.807 61 A CB 0.117 19.286 19.000 0.281 0.000 1.047 61 A HN 0.821 nan 8.150 nan 0.000 0.487 62 N N -0.087 118.776 118.700 0.271 0.000 2.495 62 N HA 0.731 5.470 4.740 -0.001 0.000 0.280 62 N C -0.791 174.928 175.510 0.349 0.000 1.168 62 N CA 0.063 53.251 53.050 0.229 0.000 0.978 62 N CB 1.192 39.722 38.487 0.072 0.000 1.191 62 N HN 0.602 nan 8.380 nan 0.000 0.497 63 F N -2.274 117.793 119.950 0.196 0.000 2.668 63 F HA 0.752 5.279 4.527 0.000 0.000 0.309 63 F C -1.471 174.376 175.800 0.079 0.000 1.117 63 F CA -1.056 57.017 58.000 0.121 0.000 0.951 63 F CB 0.808 39.889 39.000 0.135 0.000 1.323 63 F HN 0.090 nan 8.300 nan 0.000 0.451 64 V N 0.958 121.046 119.914 0.291 0.000 2.760 64 V HA 0.783 4.902 4.120 -0.001 0.000 0.309 64 V C -0.773 175.396 176.094 0.125 0.000 1.077 64 V CA -0.474 61.901 62.300 0.125 0.000 0.910 64 V CB 1.712 33.545 31.823 0.018 0.000 1.008 64 V HN 1.109 nan 8.190 nan 0.000 0.424 65 T N 2.325 116.907 114.554 0.047 0.000 2.909 65 T HA 0.762 5.111 4.350 -0.001 0.000 0.299 65 T C -0.807 173.855 174.700 -0.065 0.000 1.073 65 T CA -0.173 61.889 62.100 -0.063 0.000 0.999 65 T CB 1.686 70.428 68.868 -0.210 0.000 1.098 65 T HN 1.073 nan 8.240 nan 0.000 0.477 66 S N 2.911 118.594 115.700 -0.029 0.000 2.541 66 S HA 0.923 5.393 4.470 -0.001 0.000 0.280 66 S C -1.152 173.511 174.600 0.105 0.000 1.112 66 S CA -0.865 57.280 58.200 -0.091 0.000 0.925 66 S CB 1.286 64.420 63.200 -0.109 0.000 1.067 66 S HN 0.840 nan 8.310 nan 0.000 0.479 67 F N -1.857 118.080 119.950 -0.022 0.000 2.668 67 F HA 0.824 5.350 4.527 -0.000 0.000 0.309 67 F C -0.819 175.015 175.800 0.056 0.000 1.117 67 F CA -0.928 57.097 58.000 0.043 0.000 0.951 67 F CB 1.131 40.188 39.000 0.095 0.000 1.323 67 F HN 0.482 nan 8.300 nan 0.000 0.451 68 T N 2.597 117.309 114.554 0.264 0.000 2.855 68 T HA 0.725 5.074 4.350 -0.001 0.000 0.281 68 T C -1.206 173.639 174.700 0.243 0.000 1.007 68 T CA -0.401 61.775 62.100 0.127 0.000 1.009 68 T CB 1.229 70.125 68.868 0.047 0.000 0.983 68 T HN 0.653 nan 8.240 nan 0.000 0.455 69 F N 0.583 120.485 119.950 -0.080 0.000 2.643 69 F HA 0.907 5.432 4.527 -0.002 0.000 0.314 69 F C -1.741 173.961 175.800 -0.163 0.000 1.096 69 F CA -1.361 56.525 58.000 -0.190 0.000 0.953 69 F CB 0.916 39.589 39.000 -0.545 0.000 1.345 69 F HN 0.303 nan 8.300 nan 0.000 0.468 70 V N 2.679 122.518 119.914 -0.125 0.000 2.760 70 V HA 0.488 4.607 4.120 -0.001 0.000 0.309 70 V C -0.586 175.525 176.094 0.028 0.000 1.077 70 V CA -0.748 61.476 62.300 -0.126 0.000 0.910 70 V CB 1.971 33.768 31.823 -0.043 0.000 1.008 70 V HN 0.779 nan 8.190 nan 0.000 0.424 71 I N 3.241 123.848 120.570 0.062 0.000 2.378 71 I HA 0.437 4.606 4.170 -0.001 0.000 0.291 71 I C -0.828 175.344 176.117 0.091 0.000 0.992 71 I CA -0.175 61.218 61.300 0.154 0.000 1.154 71 I CB 1.670 39.840 38.000 0.283 0.000 1.315 71 I HN 0.584 nan 8.210 nan 0.000 0.448 72 D N 6.651 127.099 120.400 0.080 0.000 2.446 72 D HA 0.519 5.159 4.640 -0.001 0.000 0.251 72 D C -0.775 175.559 176.300 0.057 0.000 1.137 72 D CA -0.064 53.967 54.000 0.052 0.000 0.890 72 D CB 1.822 42.647 40.800 0.042 0.000 1.071 72 D HN 0.579 nan 8.370 nan 0.000 0.528 73 A N 3.776 126.624 122.820 0.048 0.000 2.299 73 A HA 0.661 4.981 4.320 -0.001 0.000 0.332 73 A C -1.755 175.850 177.584 0.036 0.000 1.131 73 A CA -1.136 50.931 52.037 0.049 0.000 0.844 73 A CB 1.082 20.111 19.000 0.048 0.000 1.251 73 A HN 0.278 nan 8.150 nan 0.000 0.486 74 P HA -0.045 nan 4.420 nan 0.000 0.215 74 P C -0.176 177.149 177.300 0.042 0.000 1.157 74 P CA 1.343 64.468 63.100 0.043 0.000 0.863 74 P CB 0.092 31.823 31.700 0.052 0.000 0.787 75 N N -2.862 115.870 118.700 0.052 0.000 2.357 75 N HA 0.136 4.875 4.740 -0.001 0.000 0.284 75 N C -0.682 174.812 175.510 -0.027 0.000 1.236 75 N CA -0.603 52.479 53.050 0.053 0.000 0.774 75 N CB 0.988 39.583 38.487 0.179 0.000 1.534 75 N HN -0.327 nan 8.380 nan 0.000 0.478 76 S N 0.687 116.262 115.700 -0.208 0.000 2.967 76 S HA 0.143 4.612 4.470 -0.001 0.000 0.254 76 S C -0.425 173.830 174.600 -0.576 0.000 1.089 76 S CA -0.144 57.841 58.200 -0.358 0.000 1.183 76 S CB -0.969 61.977 63.200 -0.423 0.000 0.848 76 S HN 0.558 nan 8.310 nan 0.000 0.477 77 Y N -0.338 119.982 120.300 0.032 0.000 2.640 77 Y HA 0.292 4.842 4.550 -0.001 0.000 0.274 77 Y C 0.419 176.369 175.900 0.083 0.000 1.164 77 Y CA -0.676 57.453 58.100 0.048 0.000 1.189 77 Y CB -0.068 38.414 38.460 0.037 0.000 1.333 77 Y HN 0.130 nan 8.280 nan 0.000 0.494 78 N N 1.378 120.212 118.700 0.222 0.000 3.188 78 N HA 0.316 5.055 4.740 -0.001 0.000 0.279 78 N C -1.155 174.432 175.510 0.129 0.000 1.213 78 N CA 0.113 53.264 53.050 0.167 0.000 1.138 78 N CB 1.137 39.702 38.487 0.129 0.000 1.417 78 N HN 0.048 nan 8.380 nan 0.000 0.526 79 V N -0.332 119.676 119.914 0.158 0.000 2.733 79 V HA 0.940 5.059 4.120 -0.001 0.000 0.306 79 V C -1.403 174.811 176.094 0.199 0.000 1.084 79 V CA -0.549 61.837 62.300 0.143 0.000 0.905 79 V CB 1.411 33.299 31.823 0.107 0.000 1.010 79 V HN 0.412 nan 8.190 nan 0.000 0.424 80 A N 4.045 126.942 122.820 0.128 0.000 2.586 80 A HA 0.654 4.973 4.320 -0.001 0.000 0.290 80 A C -0.177 177.466 177.584 0.098 0.000 1.086 80 A CA -0.016 52.078 52.037 0.096 0.000 0.665 80 A CB 1.521 20.361 19.000 -0.267 0.000 1.279 80 A HN 0.736 nan 8.150 nan 0.000 0.423 81 D N -0.480 119.992 120.400 0.120 0.000 2.324 81 D HA 0.390 5.029 4.640 -0.001 0.000 0.212 81 D C 0.915 177.379 176.300 0.273 0.000 0.984 81 D CA 1.922 56.030 54.000 0.180 0.000 0.885 81 D CB 1.026 41.908 40.800 0.137 0.000 0.996 81 D HN 1.236 nan 8.370 nan 0.000 0.505 82 G N 0.111 109.079 108.800 0.281 0.000 2.340 82 G HA2 0.166 4.126 3.960 -0.001 0.000 0.282 82 G HA3 0.166 4.126 3.960 -0.001 0.000 0.282 82 G C -1.993 173.129 174.900 0.370 0.000 1.312 82 G CA -0.731 44.589 45.100 0.367 0.000 0.942 82 G HN 0.091 nan 8.290 nan 0.000 0.495 83 F N 0.106 120.177 119.950 0.202 0.000 2.588 83 F HA 0.837 5.363 4.527 -0.002 0.000 0.310 83 F C -0.419 175.499 175.800 0.196 0.000 1.082 83 F CA -0.342 57.728 58.000 0.116 0.000 0.929 83 F CB 2.576 41.552 39.000 -0.039 0.000 1.254 83 F HN 0.674 nan 8.300 nan 0.000 0.455 84 T N 5.207 119.367 114.554 -0.657 0.000 2.900 84 T HA 0.467 4.816 4.350 -0.001 0.000 0.295 84 T C -1.965 172.441 174.700 -0.490 0.000 1.044 84 T CA -0.347 61.526 62.100 -0.378 0.000 0.995 84 T CB 1.139 69.915 68.868 -0.153 0.000 1.072 84 T HN 0.464 nan 8.240 nan 0.000 0.473 85 F N 5.880 125.688 119.950 -0.237 0.000 2.427 85 F HA 0.725 5.251 4.527 -0.001 0.000 0.346 85 F C -1.252 174.561 175.800 0.023 0.000 1.120 85 F CA -1.486 56.408 58.000 -0.178 0.000 1.033 85 F CB 0.385 39.380 39.000 -0.010 0.000 1.126 85 F HN 0.533 nan 8.300 nan 0.000 0.462 86 F N 5.095 124.477 119.950 -0.947 0.000 2.620 86 F HA 0.827 5.352 4.527 -0.002 0.000 0.320 86 F C -1.808 173.565 175.800 -0.712 0.000 1.069 86 F CA -1.817 55.793 58.000 -0.650 0.000 0.953 86 F CB 1.237 39.974 39.000 -0.438 0.000 1.322 86 F HN 0.238 nan 8.300 nan 0.000 0.479 87 I N 2.144 122.554 120.570 -0.267 0.000 2.447 87 I HA 0.759 4.928 4.170 -0.001 0.000 0.287 87 I C -0.570 175.527 176.117 -0.033 0.000 1.023 87 I CA -0.779 60.374 61.300 -0.243 0.000 1.083 87 I CB 1.518 39.423 38.000 -0.158 0.000 1.245 87 I HN 1.021 nan 8.210 nan 0.000 0.434 88 A N 7.491 130.297 122.820 -0.024 0.000 2.593 88 A HA 0.909 5.228 4.320 -0.001 0.000 0.290 88 A C -2.743 174.837 177.584 -0.006 0.000 1.126 88 A CA -1.307 50.749 52.037 0.033 0.000 0.695 88 A CB 1.189 20.277 19.000 0.147 0.000 1.290 88 A HN 0.460 nan 8.150 nan 0.000 0.414 89 P HA 0.044 nan 4.420 nan 0.000 0.267 89 P C 1.026 178.305 177.300 -0.035 0.000 1.195 89 P CA -0.030 63.058 63.100 -0.020 0.000 0.773 89 P CB 0.371 32.059 31.700 -0.021 0.000 0.837 90 V N 1.417 121.302 119.914 -0.048 0.000 2.568 90 V HA -0.242 3.878 4.120 -0.001 0.000 0.253 90 V C 1.578 177.639 176.094 -0.055 0.000 1.072 90 V CA 2.563 64.827 62.300 -0.060 0.000 1.084 90 V CB -1.336 30.445 31.823 -0.070 0.000 0.676 90 V HN 0.700 nan 8.190 nan 0.000 0.469 91 D N -1.625 118.747 120.400 -0.047 0.000 2.325 91 D HA 0.019 4.658 4.640 -0.001 0.000 0.225 91 D C 0.928 177.204 176.300 -0.040 0.000 1.096 91 D CA 0.061 54.034 54.000 -0.045 0.000 0.844 91 D CB -0.537 40.237 40.800 -0.043 0.000 0.925 91 D HN 0.257 nan 8.370 nan 0.000 0.513 92 T N 0.269 114.805 114.554 -0.030 0.000 2.939 92 T HA 0.110 4.459 4.350 -0.001 0.000 0.312 92 T C -0.194 174.486 174.700 -0.033 0.000 1.064 92 T CA 0.284 62.368 62.100 -0.027 0.000 1.136 92 T CB 0.276 69.165 68.868 0.037 0.000 1.035 92 T HN 0.109 nan 8.240 nan 0.000 0.538 93 K N 4.574 124.935 120.400 -0.066 0.000 2.443 93 K HA 0.518 4.837 4.320 -0.001 0.000 0.251 93 K C -2.791 173.745 176.600 -0.106 0.000 0.972 93 K CA -2.115 54.134 56.287 -0.064 0.000 0.833 93 K CB 1.626 34.090 32.500 -0.059 0.000 1.317 93 K HN 0.265 nan 8.250 nan 0.000 0.441 94 P HA -0.064 nan 4.420 nan 0.000 0.262 94 P C -0.617 176.600 177.300 -0.139 0.000 1.182 94 P CA 0.184 63.209 63.100 -0.125 0.000 0.761 94 P CB 0.565 32.221 31.700 -0.073 0.000 0.795 95 Q N 1.208 120.895 119.800 -0.189 0.000 2.846 95 Q HA 0.292 4.631 4.340 -0.001 0.000 0.185 95 Q C 0.264 176.180 176.000 -0.141 0.000 1.105 95 Q CA -0.122 55.575 55.803 -0.177 0.000 0.724 95 Q CB -0.589 28.008 28.738 -0.234 0.000 4.033 95 Q HN 0.296 nan 8.270 nan 0.000 0.373 96 T N 1.067 115.524 114.554 -0.162 0.000 2.930 96 T HA 0.354 4.704 4.350 -0.001 0.000 0.306 96 T C 0.511 175.219 174.700 0.013 0.000 1.045 96 T CA 0.136 62.163 62.100 -0.120 0.000 1.134 96 T CB 0.484 69.152 68.868 -0.334 0.000 0.961 96 T HN 0.536 nan 8.240 nan 0.000 0.545 97 G N 0.767 109.600 108.800 0.054 0.000 2.504 97 G HA2 0.530 4.490 3.960 -0.001 0.000 0.257 97 G HA3 0.530 4.490 3.960 -0.001 0.000 0.257 97 G C 0.892 175.903 174.900 0.185 0.000 1.451 97 G CA -0.110 45.045 45.100 0.092 0.000 1.059 97 G HN 1.152 nan 8.290 nan 0.000 0.550 98 G N -0.794 108.086 108.800 0.133 0.000 2.611 98 G HA2 0.019 3.978 3.960 -0.001 0.000 0.301 98 G HA3 0.019 3.978 3.960 -0.001 0.000 0.301 98 G C 1.411 176.416 174.900 0.175 0.000 1.233 98 G CA 0.978 46.156 45.100 0.131 0.000 0.993 98 G HN 1.807 nan 8.290 nan 0.000 0.553 99 G N -1.226 107.698 108.800 0.207 0.000 2.848 99 G HA2 0.261 4.220 3.960 -0.001 0.000 0.208 99 G HA3 0.261 4.220 3.960 -0.001 0.000 0.208 99 G C 1.145 176.167 174.900 0.203 0.000 1.152 99 G CA 1.377 46.634 45.100 0.260 0.000 0.789 99 G HN 0.593 nan 8.290 nan 0.000 0.531 100 Y N -0.902 119.532 120.300 0.223 0.000 2.466 100 Y HA 0.271 4.820 4.550 -0.001 0.000 0.272 100 Y C 1.204 177.133 175.900 0.047 0.000 1.169 100 Y CA -0.803 57.341 58.100 0.074 0.000 1.285 100 Y CB 0.516 38.976 38.460 -0.001 0.000 1.078 100 Y HN -0.062 nan 8.280 nan 0.000 0.523 101 L N 0.146 121.478 121.223 0.180 0.000 4.001 101 L HA -0.285 4.054 4.340 -0.001 0.000 0.413 101 L C 1.497 178.337 176.870 -0.049 0.000 1.185 101 L CA 1.163 56.048 54.840 0.076 0.000 0.963 101 L CB -1.969 40.136 42.059 0.076 0.000 1.976 101 L HN 0.544 nan 8.230 nan 0.000 0.939 102 G N -2.192 106.579 108.800 -0.048 0.000 2.196 102 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.268 102 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.268 102 G C 0.883 175.572 174.900 -0.352 0.000 0.975 102 G CA 0.941 45.948 45.100 -0.155 0.000 0.648 102 G HN 0.790 nan 8.290 nan 0.000 0.538 103 V N -1.611 118.037 119.914 -0.443 0.000 3.572 103 V HA 0.676 4.795 4.120 -0.001 0.000 0.260 103 V C 0.407 175.950 176.094 -0.919 0.000 1.324 103 V CA 0.918 62.719 62.300 -0.832 0.000 1.068 103 V CB 0.076 31.323 31.823 -0.961 0.000 0.837 103 V HN 0.247 nan 8.190 nan 0.000 0.450 104 F N -0.286 119.563 119.950 -0.169 0.000 2.640 104 F HA 0.576 5.103 4.527 -0.001 0.000 0.324 104 F C 0.809 176.470 175.800 -0.232 0.000 1.077 104 F CA -0.852 57.049 58.000 -0.164 0.000 0.965 104 F CB 1.348 40.277 39.000 -0.119 0.000 1.351 104 F HN -0.284 nan 8.300 nan 0.000 0.487 105 N N -0.606 118.056 118.700 -0.062 0.000 2.193 105 N HA 0.140 4.879 4.740 -0.001 0.000 0.210 105 N C -0.620 174.642 175.510 -0.413 0.000 1.215 105 N CA 0.313 53.140 53.050 -0.372 0.000 0.901 105 N CB 1.431 39.776 38.487 -0.236 0.000 1.060 105 N HN 0.386 nan 8.380 nan 0.000 0.508 106 S N -0.403 115.210 115.700 -0.146 0.000 2.570 106 S HA 0.263 4.732 4.470 -0.001 0.000 0.270 106 S C 0.106 174.656 174.600 -0.083 0.000 1.149 106 S CA -0.615 57.553 58.200 -0.052 0.000 0.837 106 S CB 1.316 64.482 63.200 -0.057 0.000 1.124 106 S HN 0.191 nan 8.310 nan 0.000 0.465 107 K N 0.627 120.994 120.400 -0.054 0.000 2.426 107 K HA 0.217 4.536 4.320 -0.001 0.000 0.193 107 K C -0.440 176.140 176.600 -0.033 0.000 1.028 107 K CA 0.193 56.415 56.287 -0.108 0.000 1.047 107 K CB -0.061 32.487 32.500 0.081 0.000 0.821 107 K HN 0.346 nan 8.250 nan 0.000 0.513 108 D N 1.716 122.111 120.400 -0.008 0.000 2.277 108 D HA -0.011 4.628 4.640 -0.001 0.000 0.249 108 D C -0.982 175.328 176.300 0.016 0.000 1.134 108 D CA -0.447 53.570 54.000 0.028 0.000 0.863 108 D CB 0.724 41.545 40.800 0.034 0.000 1.143 108 D HN 0.110 nan 8.370 nan 0.000 0.458 109 Y N 2.439 122.701 120.300 -0.064 0.000 2.804 109 Y HA -0.071 4.479 4.550 -0.001 0.000 0.338 109 Y C -0.056 175.819 175.900 -0.040 0.000 1.252 109 Y CA 0.379 58.438 58.100 -0.068 0.000 1.576 109 Y CB 0.239 38.669 38.460 -0.050 0.000 1.223 109 Y HN 0.152 nan 8.280 nan 0.000 0.536 110 D N 6.138 126.242 120.400 -0.494 0.000 2.453 110 D HA 0.117 4.756 4.640 -0.001 0.000 0.238 110 D C 0.496 176.478 176.300 -0.530 0.000 1.088 110 D CA -0.673 53.115 54.000 -0.353 0.000 0.854 110 D CB 0.943 41.635 40.800 -0.180 0.000 1.076 110 D HN 0.737 nan 8.370 nan 0.000 0.533 111 K N 1.045 121.199 120.400 -0.411 0.000 2.442 111 K HA -0.113 4.206 4.320 -0.001 0.000 0.198 111 K C 1.115 177.640 176.600 -0.126 0.000 1.042 111 K CA 1.307 57.442 56.287 -0.253 0.000 0.958 111 K CB -0.246 32.269 32.500 0.024 0.000 0.766 111 K HN 0.322 nan 8.250 nan 0.000 0.474 112 T N -2.681 111.810 114.554 -0.106 0.000 3.081 112 T HA 0.030 4.379 4.350 -0.001 0.000 0.255 112 T C 1.960 176.622 174.700 -0.062 0.000 1.113 112 T CA 0.638 62.702 62.100 -0.059 0.000 1.082 112 T CB 0.276 69.118 68.868 -0.044 0.000 0.939 112 T HN 0.218 nan 8.240 nan 0.000 0.506 113 S N 2.247 117.896 115.700 -0.086 0.000 2.368 113 S HA -0.168 4.301 4.470 -0.001 0.000 0.225 113 S C 1.459 176.041 174.600 -0.030 0.000 1.030 113 S CA 1.474 59.645 58.200 -0.048 0.000 0.999 113 S CB -0.849 62.354 63.200 0.005 0.000 0.844 113 S HN 0.840 nan 8.310 nan 0.000 0.459 114 Q N 1.101 120.886 119.800 -0.025 0.000 2.388 114 Q HA -0.201 4.138 4.340 -0.001 0.000 0.346 114 Q C -0.247 175.771 176.000 0.031 0.000 1.319 114 Q CA 1.094 56.906 55.803 0.015 0.000 1.023 114 Q CB -2.764 25.992 28.738 0.030 0.000 1.247 114 Q HN 0.487 nan 8.270 nan 0.000 0.411 115 T N -1.712 112.876 114.554 0.057 0.000 2.886 115 T HA 0.643 4.992 4.350 -0.001 0.000 0.292 115 T C -0.465 174.344 174.700 0.181 0.000 1.012 115 T CA -0.135 61.995 62.100 0.050 0.000 0.982 115 T CB 2.163 70.951 68.868 -0.133 0.000 1.018 115 T HN 0.860 nan 8.240 nan 0.000 0.451 116 V N 1.888 121.887 119.914 0.141 0.000 2.628 116 V HA 1.024 5.143 4.120 -0.001 0.000 0.306 116 V C -0.364 175.835 176.094 0.176 0.000 1.045 116 V CA -0.602 61.819 62.300 0.200 0.000 0.905 116 V CB 0.916 32.820 31.823 0.135 0.000 0.997 116 V HN 1.418 nan 8.190 nan 0.000 0.436 117 A N 4.125 127.087 122.820 0.236 0.000 2.435 117 A HA 0.874 5.193 4.320 -0.001 0.000 0.304 117 A C -0.938 176.747 177.584 0.168 0.000 1.064 117 A CA -0.701 51.440 52.037 0.172 0.000 0.727 117 A CB 2.199 21.282 19.000 0.139 0.000 1.284 117 A HN 1.411 nan 8.150 nan 0.000 0.415 118 V N 2.728 122.742 119.914 0.168 0.000 2.347 118 V HA 0.363 4.482 4.120 -0.001 0.000 0.280 118 V C 0.079 176.108 176.094 -0.107 0.000 1.021 118 V CA -0.309 62.026 62.300 0.059 0.000 0.847 118 V CB 0.814 32.735 31.823 0.163 0.000 0.990 118 V HN 1.016 nan 8.190 nan 0.000 0.444 119 E N 4.219 124.279 120.200 -0.233 0.000 2.227 119 E HA 0.691 5.040 4.350 -0.001 0.000 0.268 119 E C -1.540 174.685 176.600 -0.625 0.000 0.990 119 E CA -0.750 55.513 56.400 -0.228 0.000 0.856 119 E CB 1.712 31.397 29.700 -0.026 0.000 1.159 119 E HN 0.407 nan 8.360 nan 0.000 0.401 120 F N 1.120 121.072 119.950 0.002 0.000 2.676 120 F HA 0.229 4.755 4.527 -0.001 0.000 0.371 120 F C -0.539 175.359 175.800 0.163 0.000 1.141 120 F CA -0.948 56.996 58.000 -0.093 0.000 1.133 120 F CB 1.413 40.356 39.000 -0.096 0.000 1.376 120 F HN 0.420 nan 8.300 nan 0.000 0.491 121 D N 1.493 122.000 120.400 0.178 0.000 2.274 121 D HA 0.230 4.869 4.640 -0.001 0.000 0.239 121 D C 0.907 177.403 176.300 0.327 0.000 1.104 121 D CA 0.043 54.120 54.000 0.129 0.000 0.840 121 D CB 1.648 42.230 40.800 -0.363 0.000 1.100 121 D HN 0.565 nan 8.370 nan 0.000 0.477 122 T N 0.614 115.397 114.554 0.383 0.000 3.001 122 T HA 0.202 4.551 4.350 -0.001 0.000 0.251 122 T C 0.398 175.306 174.700 0.346 0.000 1.040 122 T CA -0.351 61.952 62.100 0.338 0.000 0.985 122 T CB 0.073 69.141 68.868 0.333 0.000 1.011 122 T HN 0.244 nan 8.240 nan 0.000 0.509 123 F N 2.216 122.281 119.950 0.192 0.000 2.518 123 F HA 0.570 5.097 4.527 -0.001 0.000 0.323 123 F C -1.154 174.779 175.800 0.221 0.000 1.129 123 F CA -2.266 55.841 58.000 0.179 0.000 0.920 123 F CB 1.467 40.548 39.000 0.134 0.000 1.160 123 F HN 0.088 nan 8.300 nan 0.000 0.440 124 Y N 5.763 125.762 120.300 -0.503 0.000 2.480 124 Y HA 0.337 4.887 4.550 -0.000 0.000 0.341 124 Y C -1.031 174.534 175.900 -0.560 0.000 1.031 124 Y CA -0.899 56.971 58.100 -0.383 0.000 1.295 124 Y CB 0.028 38.290 38.460 -0.330 0.000 1.162 124 Y HN 0.552 nan 8.280 nan 0.000 0.523 125 N N 3.688 122.033 118.700 -0.591 0.000 2.476 125 N HA 0.160 4.900 4.740 -0.001 0.000 0.257 125 N C 0.871 175.728 175.510 -1.088 0.000 0.970 125 N CA -0.027 52.521 53.050 -0.837 0.000 0.938 125 N CB 1.421 39.282 38.487 -1.044 0.000 1.144 125 N HN 0.674 nan 8.380 nan 0.000 0.500 126 T N -1.008 112.919 114.554 -1.045 0.000 2.759 126 T HA -0.219 4.130 4.350 -0.001 0.000 0.269 126 T C 1.873 176.303 174.700 -0.451 0.000 1.042 126 T CA 1.067 62.651 62.100 -0.859 0.000 1.140 126 T CB -0.269 68.247 68.868 -0.586 0.000 0.864 126 T HN 0.439 nan 8.240 nan 0.000 0.455 127 A N 0.955 123.489 122.820 -0.477 0.000 2.019 127 A HA 0.071 4.390 4.320 -0.001 0.000 0.219 127 A C 1.941 179.504 177.584 -0.035 0.000 1.164 127 A CA 1.406 53.309 52.037 -0.223 0.000 0.644 127 A CB -0.937 17.976 19.000 -0.146 0.000 0.805 127 A HN 1.023 nan 8.150 nan 0.000 0.449 128 W N -2.584 118.701 121.300 -0.026 0.000 2.199 128 W HA 0.430 5.089 4.660 -0.002 0.000 0.264 128 W C -0.694 175.852 176.519 0.045 0.000 0.923 128 W CA -0.445 56.904 57.345 0.007 0.000 1.221 128 W CB 0.068 29.523 29.460 -0.008 0.000 0.974 128 W HN -0.156 nan 8.180 nan 0.000 0.562 129 D N 3.088 123.486 120.400 -0.003 0.000 2.383 129 D HA 0.205 4.844 4.640 -0.001 0.000 0.248 129 D C -2.078 174.288 176.300 0.109 0.000 1.170 129 D CA -1.516 52.585 54.000 0.168 0.000 0.977 129 D CB 0.395 41.368 40.800 0.289 0.000 1.120 129 D HN -0.269 nan 8.370 nan 0.000 0.481 130 P HA -0.014 nan 4.420 nan 0.000 0.267 130 P C 0.725 177.924 177.300 -0.169 0.000 1.205 130 P CA 0.082 63.104 63.100 -0.130 0.000 0.765 130 P CB 0.500 32.061 31.700 -0.232 0.000 0.828 131 S N 3.531 119.183 115.700 -0.080 0.000 2.392 131 S HA -0.311 4.158 4.470 -0.001 0.000 0.232 131 S C 1.364 175.811 174.600 -0.254 0.000 1.041 131 S CA 1.893 60.054 58.200 -0.065 0.000 1.026 131 S CB -1.594 61.593 63.200 -0.021 0.000 0.845 131 S HN 0.639 nan 8.310 nan 0.000 0.465 132 N N 1.562 120.101 118.700 -0.268 0.000 2.585 132 N HA 0.195 4.934 4.740 -0.001 0.000 0.188 132 N C 1.393 176.638 175.510 -0.441 0.000 1.102 132 N CA 0.767 53.653 53.050 -0.273 0.000 0.920 132 N CB -0.802 37.581 38.487 -0.173 0.000 0.963 132 N HN 0.641 nan 8.380 nan 0.000 0.447 133 G N -0.823 107.442 108.800 -0.891 0.000 2.184 133 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.264 133 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.264 133 G C -0.426 174.211 174.900 -0.439 0.000 0.975 133 G CA 0.423 44.837 45.100 -1.143 0.000 0.642 133 G HN 0.452 nan 8.290 nan 0.000 0.536 134 D N 0.267 120.520 120.400 -0.245 0.000 2.361 134 D HA 0.391 5.030 4.640 -0.001 0.000 0.239 134 D C 1.222 177.625 176.300 0.172 0.000 1.200 134 D CA -0.061 53.914 54.000 -0.041 0.000 0.915 134 D CB 0.412 41.209 40.800 -0.003 0.000 1.170 134 D HN 0.379 nan 8.370 nan 0.000 0.444 135 R N 0.868 121.473 120.500 0.175 0.000 2.531 135 R HA 0.337 4.676 4.340 -0.001 0.000 0.273 135 R C 0.081 176.692 176.300 0.519 0.000 1.070 135 R CA -0.361 55.910 56.100 0.285 0.000 1.112 135 R CB 0.749 31.018 30.300 -0.051 0.000 1.049 135 R HN 0.634 nan 8.270 nan 0.000 0.508 136 H N -0.031 119.375 119.070 0.560 0.000 3.037 136 H HA 0.312 4.867 4.556 -0.001 0.000 0.336 136 H C -1.093 174.449 175.328 0.355 0.000 1.323 136 H CA -0.881 55.440 56.048 0.455 0.000 1.159 136 H CB 0.789 30.691 29.762 0.233 0.000 1.882 136 H HN 0.377 nan 8.280 nan 0.000 0.535 137 I N 1.228 121.932 120.570 0.224 0.000 2.353 137 I HA 0.558 4.728 4.170 -0.001 0.000 0.293 137 I C 0.559 176.676 176.117 -0.001 0.000 0.992 137 I CA -0.125 61.087 61.300 -0.147 0.000 1.268 137 I CB 1.669 39.572 38.000 -0.162 0.000 1.387 137 I HN 0.782 nan 8.210 nan 0.000 0.478 138 G N 6.340 115.101 108.800 -0.065 0.000 2.660 138 G HA2 0.711 4.670 3.960 -0.001 0.000 0.294 138 G HA3 0.711 4.670 3.960 -0.001 0.000 0.294 138 G C -1.211 173.689 174.900 -0.001 0.000 1.369 138 G CA -0.555 44.578 45.100 0.055 0.000 0.912 138 G HN 0.429 nan 8.290 nan 0.000 0.479 139 I N 1.475 122.068 120.570 0.038 0.000 2.339 139 I HA 0.279 4.448 4.170 -0.001 0.000 0.290 139 I C -1.053 175.100 176.117 0.060 0.000 0.994 139 I CA -0.736 60.597 61.300 0.055 0.000 1.191 139 I CB 1.806 39.844 38.000 0.064 0.000 1.343 139 I HN 0.213 nan 8.210 nan 0.000 0.458 140 D N 6.279 126.728 120.400 0.081 0.000 2.308 140 D HA 0.412 5.051 4.640 -0.001 0.000 0.242 140 D C -0.619 175.710 176.300 0.047 0.000 1.059 140 D CA -0.178 53.831 54.000 0.016 0.000 0.830 140 D CB 2.699 43.512 40.800 0.022 0.000 1.161 140 D HN 0.228 nan 8.370 nan 0.000 0.494 141 V N 1.208 121.109 119.914 -0.022 0.000 2.482 141 V HA 0.366 4.485 4.120 -0.001 0.000 0.295 141 V C 0.063 176.138 176.094 -0.033 0.000 1.026 141 V CA -0.538 61.803 62.300 0.069 0.000 0.856 141 V CB 0.631 32.529 31.823 0.124 0.000 1.001 141 V HN 0.779 nan 8.190 nan 0.000 0.424 142 N N 3.286 121.961 118.700 -0.043 0.000 2.732 142 N HA -0.191 4.548 4.740 -0.001 0.000 0.250 142 N C 0.038 175.259 175.510 -0.482 0.000 1.097 142 N CA 1.182 54.107 53.050 -0.208 0.000 0.812 142 N CB -0.904 37.218 38.487 -0.608 0.000 1.148 142 N HN 1.280 nan 8.380 nan 0.000 0.572 143 S N -1.378 113.777 115.700 -0.910 0.000 2.588 143 S HA 0.484 4.953 4.470 -0.001 0.000 0.269 143 S C 0.207 174.062 174.600 -1.241 0.000 1.157 143 S CA -0.961 56.699 58.200 -0.901 0.000 0.824 143 S CB 1.561 64.546 63.200 -0.358 0.000 1.126 143 S HN 0.019 nan 8.310 nan 0.000 0.464 144 I N 0.480 120.555 120.570 -0.825 0.000 3.176 144 I HA 0.201 4.370 4.170 -0.001 0.000 0.275 144 I C 0.449 176.290 176.117 -0.460 0.000 1.298 144 I CA 0.853 61.786 61.300 -0.611 0.000 1.445 144 I CB -0.374 37.186 38.000 -0.733 0.000 1.075 144 I HN 0.500 nan 8.210 nan 0.000 0.482 145 K N 1.805 121.998 120.400 -0.346 0.000 2.250 145 K HA 0.234 4.553 4.320 -0.001 0.000 0.285 145 K C -0.101 176.475 176.600 -0.040 0.000 1.097 145 K CA -0.025 56.218 56.287 -0.072 0.000 0.913 145 K CB 0.426 32.907 32.500 -0.032 0.000 1.179 145 K HN 0.140 nan 8.250 nan 0.000 0.462 146 S N 3.334 119.060 115.700 0.043 0.000 2.568 146 S HA 0.023 4.492 4.470 -0.001 0.000 0.282 146 S C 1.906 176.522 174.600 0.028 0.000 1.338 146 S CA -0.435 57.787 58.200 0.038 0.000 1.045 146 S CB 0.493 63.751 63.200 0.097 0.000 0.873 146 S HN 0.654 nan 8.310 nan 0.000 0.516 147 I N -1.041 119.542 120.570 0.022 0.000 2.676 147 I HA 0.124 4.293 4.170 -0.001 0.000 0.259 147 I C 0.581 176.714 176.117 0.027 0.000 1.194 147 I CA 0.862 62.175 61.300 0.021 0.000 1.473 147 I CB -0.095 37.920 38.000 0.025 0.000 1.096 147 I HN 0.416 nan 8.210 nan 0.000 0.443 148 N N -0.689 118.033 118.700 0.037 0.000 2.859 148 N HA 0.431 5.170 4.740 -0.001 0.000 0.250 148 N C -1.503 174.039 175.510 0.053 0.000 1.341 148 N CA -0.261 52.811 53.050 0.036 0.000 0.881 148 N CB 2.305 40.812 38.487 0.033 0.000 1.516 148 N HN 0.043 nan 8.380 nan 0.000 0.503 149 T N 0.745 115.330 114.554 0.053 0.000 2.889 149 T HA 0.527 4.876 4.350 -0.001 0.000 0.315 149 T C -1.545 173.207 174.700 0.086 0.000 1.291 149 T CA -0.533 61.617 62.100 0.084 0.000 1.028 149 T CB 1.583 70.470 68.868 0.031 0.000 1.235 149 T HN 0.556 nan 8.240 nan 0.000 0.491 150 K N 1.322 121.804 120.400 0.136 0.000 2.443 150 K HA 0.662 4.981 4.320 -0.001 0.000 0.252 150 K C -0.510 176.228 176.600 0.231 0.000 0.933 150 K CA -0.510 55.861 56.287 0.140 0.000 0.792 150 K CB 1.447 34.021 32.500 0.123 0.000 1.185 150 K HN 0.549 nan 8.250 nan 0.000 0.425 151 S N 2.677 118.494 115.700 0.196 0.000 2.560 151 S HA 0.139 4.608 4.470 -0.001 0.000 0.284 151 S C -1.109 173.698 174.600 0.344 0.000 1.327 151 S CA -0.143 58.201 58.200 0.239 0.000 1.055 151 S CB 0.083 63.358 63.200 0.126 0.000 0.868 151 S HN 0.591 nan 8.310 nan 0.000 0.506 152 W N 1.957 123.353 121.300 0.161 0.000 3.097 152 W HA 0.616 5.274 4.660 -0.003 0.000 0.335 152 W C -1.329 175.289 176.519 0.164 0.000 1.114 152 W CA -1.063 56.390 57.345 0.181 0.000 1.231 152 W CB 0.663 30.264 29.460 0.234 0.000 1.388 152 W HN 0.644 nan 8.180 nan 0.000 0.485 153 A N 6.681 129.372 122.820 -0.215 0.000 2.260 153 A HA 0.527 4.846 4.320 -0.001 0.000 0.312 153 A C -0.944 176.288 177.584 -0.588 0.000 1.321 153 A CA -0.709 51.109 52.037 -0.365 0.000 0.928 153 A CB 0.247 19.149 19.000 -0.164 0.000 1.158 153 A HN 0.925 nan 8.150 nan 0.000 0.542 154 L N 2.222 122.950 121.223 -0.826 0.000 2.525 154 L HA 0.099 4.438 4.340 -0.001 0.000 0.278 154 L C 0.296 176.949 176.870 -0.362 0.000 1.218 154 L CA 1.269 55.746 54.840 -0.604 0.000 0.878 154 L CB 0.254 42.011 42.059 -0.503 0.000 1.127 154 L HN 0.715 nan 8.230 nan 0.000 0.492 155 Q N 3.865 123.446 119.800 -0.365 0.000 2.413 155 Q HA 0.246 4.586 4.340 -0.001 0.000 0.258 155 Q C -0.683 175.200 176.000 -0.196 0.000 1.037 155 Q CA -0.650 54.883 55.803 -0.451 0.000 0.764 155 Q CB 0.889 29.110 28.738 -0.861 0.000 1.217 155 Q HN 0.679 nan 8.270 nan 0.000 0.490 156 N N 0.951 119.563 118.700 -0.147 0.000 2.411 156 N HA 0.017 4.756 4.740 -0.001 0.000 0.261 156 N C 0.980 176.462 175.510 -0.047 0.000 1.248 156 N CA 1.912 54.921 53.050 -0.068 0.000 0.885 156 N CB 0.488 38.926 38.487 -0.082 0.000 1.062 156 N HN 0.811 nan 8.380 nan 0.000 0.471 157 G N 1.911 110.706 108.800 -0.007 0.000 2.168 157 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.263 157 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.263 157 G C -0.017 174.879 174.900 -0.008 0.000 0.977 157 G CA 0.370 45.468 45.100 -0.005 0.000 0.659 157 G HN 0.586 nan 8.290 nan 0.000 0.533 158 K N 0.973 121.374 120.400 0.002 0.000 2.118 158 K HA 0.425 4.744 4.320 -0.001 0.000 0.267 158 K C 0.531 177.169 176.600 0.062 0.000 0.991 158 K CA -0.412 55.898 56.287 0.037 0.000 0.916 158 K CB 1.092 33.596 32.500 0.006 0.000 1.041 158 K HN 0.527 nan 8.250 nan 0.000 0.455 159 E N 0.726 120.935 120.200 0.016 0.000 2.301 159 E HA 0.388 4.737 4.350 -0.001 0.000 0.275 159 E C -0.685 175.811 176.600 -0.175 0.000 1.030 159 E CA -0.583 55.749 56.400 -0.114 0.000 0.852 159 E CB 1.306 30.959 29.700 -0.079 0.000 1.060 159 E HN 0.514 nan 8.360 nan 0.000 0.401 160 A N 3.570 126.084 122.820 -0.510 0.000 2.342 160 A HA 0.414 4.734 4.320 -0.001 0.000 0.323 160 A C -0.775 176.533 177.584 -0.460 0.000 1.125 160 A CA -0.970 50.642 52.037 -0.708 0.000 0.785 160 A CB 0.798 19.077 19.000 -1.202 0.000 1.221 160 A HN 0.552 nan 8.150 nan 0.000 0.463 161 N N 1.097 119.601 118.700 -0.327 0.000 2.425 161 N HA 0.445 5.184 4.740 -0.001 0.000 0.268 161 N C -0.877 174.453 175.510 -0.299 0.000 0.991 161 N CA -0.189 52.716 53.050 -0.242 0.000 0.931 161 N CB 1.996 40.386 38.487 -0.161 0.000 1.130 161 N HN 0.611 nan 8.380 nan 0.000 0.493 162 V N 1.745 121.390 119.914 -0.447 0.000 2.735 162 V HA 0.645 4.764 4.120 -0.001 0.000 0.310 162 V C -0.886 174.884 176.094 -0.541 0.000 1.061 162 V CA -0.524 61.472 62.300 -0.507 0.000 0.913 162 V CB 1.870 33.331 31.823 -0.604 0.000 1.005 162 V HN 0.251 nan 8.190 nan 0.000 0.428 163 V N 6.998 126.733 119.914 -0.299 0.000 2.555 163 V HA 0.617 4.736 4.120 -0.001 0.000 0.302 163 V C -0.213 175.802 176.094 -0.132 0.000 1.038 163 V CA -0.461 61.715 62.300 -0.206 0.000 0.887 163 V CB 1.707 33.452 31.823 -0.130 0.000 0.991 163 V HN 0.831 nan 8.190 nan 0.000 0.434 164 I N 3.354 123.870 120.570 -0.089 0.000 2.499 164 I HA 0.804 4.973 4.170 -0.001 0.000 0.288 164 I C -0.145 175.947 176.117 -0.041 0.000 1.048 164 I CA -0.533 60.760 61.300 -0.012 0.000 1.062 164 I CB 2.023 40.056 38.000 0.054 0.000 1.238 164 I HN 0.722 nan 8.210 nan 0.000 0.426 165 A N 5.840 128.603 122.820 -0.094 0.000 2.475 165 A HA 0.856 5.175 4.320 -0.001 0.000 0.301 165 A C -1.770 175.651 177.584 -0.270 0.000 1.059 165 A CA -0.430 51.493 52.037 -0.191 0.000 0.710 165 A CB 1.807 20.733 19.000 -0.123 0.000 1.288 165 A HN 0.581 nan 8.150 nan 0.000 0.408 166 F N 1.596 121.151 119.950 -0.658 0.000 2.547 166 F HA 0.645 5.172 4.527 -0.001 0.000 0.316 166 F C -0.706 174.906 175.800 -0.314 0.000 1.121 166 F CA -0.605 57.075 58.000 -0.533 0.000 0.911 166 F CB 1.972 40.471 39.000 -0.834 0.000 1.179 166 F HN 0.585 nan 8.300 nan 0.000 0.443 167 N N 4.167 122.355 118.700 -0.853 0.000 2.443 167 N HA 0.534 5.273 4.740 -0.001 0.000 0.269 167 N C 0.274 175.259 175.510 -0.874 0.000 0.985 167 N CA 0.133 52.824 53.050 -0.598 0.000 0.921 167 N CB 1.955 40.224 38.487 -0.364 0.000 1.195 167 N HN 0.740 nan 8.380 nan 0.000 0.492 168 A N 3.600 126.121 122.820 -0.499 0.000 1.908 168 A HA -0.074 4.246 4.320 -0.001 0.000 0.218 168 A C 2.106 179.577 177.584 -0.188 0.000 1.181 168 A CA 1.903 53.793 52.037 -0.244 0.000 0.627 168 A CB -1.123 17.899 19.000 0.037 0.000 0.818 168 A HN 0.774 nan 8.150 nan 0.000 0.445 169 A N -0.546 122.179 122.820 -0.157 0.000 1.940 169 A HA -0.097 4.222 4.320 -0.001 0.000 0.219 169 A C 2.208 179.717 177.584 -0.124 0.000 1.176 169 A CA 2.430 54.402 52.037 -0.108 0.000 0.631 169 A CB -1.004 17.944 19.000 -0.087 0.000 0.814 169 A HN 0.874 nan 8.150 nan 0.000 0.446 170 T N -4.665 109.777 114.554 -0.187 0.000 3.092 170 T HA 0.206 4.555 4.350 -0.001 0.000 0.258 170 T C 0.416 175.006 174.700 -0.182 0.000 1.031 170 T CA 0.416 62.422 62.100 -0.156 0.000 0.925 170 T CB -0.685 68.093 68.868 -0.150 0.000 1.036 170 T HN 0.545 nan 8.240 nan 0.000 0.544 171 N N 0.172 118.710 118.700 -0.271 0.000 2.666 171 N HA -0.135 4.604 4.740 -0.001 0.000 0.248 171 N C -0.644 174.745 175.510 -0.201 0.000 1.118 171 N CA 0.376 53.282 53.050 -0.240 0.000 0.722 171 N CB -1.251 37.249 38.487 0.022 0.000 1.050 171 N HN 0.372 nan 8.380 nan 0.000 0.550 172 V N 1.274 120.994 119.914 -0.322 0.000 2.407 172 V HA 0.263 4.382 4.120 -0.001 0.000 0.278 172 V C 0.360 176.384 176.094 -0.116 0.000 1.037 172 V CA -0.457 61.755 62.300 -0.147 0.000 0.900 172 V CB 1.542 33.290 31.823 -0.125 0.000 0.983 172 V HN 0.166 nan 8.190 nan 0.000 0.459 173 L N 5.351 126.626 121.223 0.087 0.000 2.264 173 L HA 0.482 4.821 4.340 -0.001 0.000 0.289 173 L C -0.049 176.848 176.870 0.046 0.000 1.044 173 L CA 0.012 54.939 54.840 0.145 0.000 0.807 173 L CB 1.601 43.794 42.059 0.222 0.000 1.192 173 L HN 0.639 nan 8.230 nan 0.000 0.425 174 T N 3.719 118.275 114.554 0.004 0.000 2.792 174 T HA 0.483 4.833 4.350 -0.001 0.000 0.280 174 T C -0.324 174.380 174.700 0.007 0.000 0.990 174 T CA -0.358 61.739 62.100 -0.006 0.000 0.960 174 T CB 1.889 70.735 68.868 -0.037 0.000 0.939 174 T HN 0.219 nan 8.240 nan 0.000 0.439 175 V N 2.596 122.522 119.914 0.020 0.000 2.513 175 V HA 0.807 4.926 4.120 -0.001 0.000 0.299 175 V C -0.045 176.059 176.094 0.017 0.000 1.035 175 V CA -0.724 61.596 62.300 0.033 0.000 0.889 175 V CB 1.901 33.749 31.823 0.040 0.000 0.988 175 V HN 0.877 nan 8.190 nan 0.000 0.440 176 S N 4.472 120.175 115.700 0.004 0.000 2.619 176 S HA 0.729 5.198 4.470 -0.001 0.000 0.280 176 S C -1.425 173.157 174.600 -0.030 0.000 1.150 176 S CA -0.496 57.697 58.200 -0.012 0.000 0.978 176 S CB 1.280 64.459 63.200 -0.035 0.000 1.041 176 S HN 0.747 nan 8.310 nan 0.000 0.485 177 L N 5.111 126.322 121.223 -0.020 0.000 2.362 177 L HA 0.862 5.202 4.340 -0.001 0.000 0.275 177 L C -0.583 176.222 176.870 -0.109 0.000 0.998 177 L CA -0.097 54.690 54.840 -0.088 0.000 0.820 177 L CB 2.031 44.047 42.059 -0.072 0.000 1.270 177 L HN 0.848 nan 8.230 nan 0.000 0.415 178 T N 0.100 114.550 114.554 -0.173 0.000 2.893 178 T HA 0.473 4.823 4.350 -0.001 0.000 0.293 178 T C -1.037 173.559 174.700 -0.174 0.000 1.027 178 T CA -0.511 61.528 62.100 -0.102 0.000 0.988 178 T CB 1.132 69.974 68.868 -0.044 0.000 1.043 178 T HN 0.332 nan 8.240 nan 0.000 0.461 179 Y N 3.676 123.979 120.300 0.006 0.000 2.367 179 Y HA 0.506 5.054 4.550 -0.002 0.000 0.342 179 Y C -1.384 174.507 175.900 -0.016 0.000 0.979 179 Y CA -1.628 56.464 58.100 -0.013 0.000 1.161 179 Y CB 0.805 39.273 38.460 0.015 0.000 1.155 179 Y HN 0.648 nan 8.280 nan 0.000 0.503 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.134 63.100 0.057 0.000 0.800 180 P CB 0.000 31.711 31.700 0.018 0.000 0.726