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 1f3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE IEADHVGFGT TVYQSPGDIG QYTHEFDGDE LFYVDLDKKK TVWRLPEFGQ DATA SEQUENCE LILFEPQGGL QNIAAEKHNL GILTKRSNFT PATNEAPQAT VFPKSPVLLG DATA SEQUENCE QPNTLIcFVD NIFPPVINIT WLRNSKSVTD GVYETSFLVN RDHSFHKLSY DATA SEQUENCE LTFIPSDDDI YDcKVEHWGL EEPVLKHWEP E 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.089 176.117 -0.047 0.000 1.063 1 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 1 I CB 0.000 37.979 38.000 -0.034 0.000 1.214 2 E N 3.707 123.879 120.200 -0.048 0.000 2.231 2 E HA 0.880 5.231 4.350 0.002 0.000 0.277 2 E C -0.676 175.881 176.600 -0.072 0.000 0.999 2 E CA -0.376 55.989 56.400 -0.059 0.000 0.827 2 E CB 2.257 31.927 29.700 -0.050 0.000 1.101 2 E HN 0.743 nan 8.360 nan 0.000 0.393 3 A N 2.595 125.359 122.820 -0.094 0.000 2.581 3 A HA 0.302 4.623 4.320 0.002 0.000 0.294 3 A C -0.365 177.117 177.584 -0.171 0.000 1.035 3 A CA -0.610 51.359 52.037 -0.114 0.000 0.684 3 A CB 0.531 19.466 19.000 -0.109 0.000 1.282 3 A HN 0.422 nan 8.150 nan 0.000 0.417 4 D N 0.486 120.748 120.400 -0.229 0.000 2.194 4 D HA 0.126 4.767 4.640 0.002 0.000 0.204 4 D C 0.194 176.061 176.300 -0.723 0.000 0.964 4 D CA 1.872 55.605 54.000 -0.446 0.000 0.846 4 D CB 0.070 40.584 40.800 -0.476 0.000 0.962 4 D HN 0.523 nan 8.370 nan 0.000 0.490 5 H N -1.596 117.404 119.070 -0.116 0.000 2.996 5 H HA 0.536 5.093 4.556 0.002 0.000 0.368 5 H C -1.250 173.903 175.328 -0.292 0.000 1.185 5 H CA -0.818 55.087 56.048 -0.238 0.000 1.160 5 H CB 1.709 31.425 29.762 -0.075 0.000 1.820 5 H HN -0.231 nan 8.280 nan 0.000 0.547 6 V N 1.473 121.157 119.914 -0.383 0.000 2.612 6 V HA 0.677 4.799 4.120 0.002 0.000 0.301 6 V C -0.523 175.250 176.094 -0.536 0.000 1.059 6 V CA -0.311 61.742 62.300 -0.411 0.000 0.886 6 V CB 1.629 33.190 31.823 -0.437 0.000 1.007 6 V HN 0.926 nan 8.190 nan 0.000 0.426 7 G N 5.562 114.178 108.800 -0.306 0.000 2.416 7 G HA2 0.658 4.619 3.960 0.002 0.000 0.324 7 G HA3 0.658 4.619 3.960 0.002 0.000 0.324 7 G C -1.194 173.501 174.900 -0.341 0.000 1.194 7 G CA -0.383 44.641 45.100 -0.126 0.000 0.922 7 G HN 0.494 nan 8.290 nan 0.000 0.467 8 F N 0.581 120.495 119.950 -0.062 0.000 2.461 8 F HA 0.535 5.063 4.527 0.002 0.000 0.332 8 F C 1.755 177.367 175.800 -0.312 0.000 1.073 8 F CA 0.106 58.013 58.000 -0.156 0.000 1.017 8 F CB 1.221 40.130 39.000 -0.150 0.000 1.301 8 F HN 0.656 nan 8.300 nan 0.000 0.492 9 G N 0.153 108.376 108.800 -0.962 0.000 2.400 9 G HA2 -0.356 3.605 3.960 0.002 0.000 0.332 9 G HA3 -0.356 3.605 3.960 0.002 0.000 0.332 9 G C 0.453 175.158 174.900 -0.324 0.000 0.964 9 G CA 1.047 45.854 45.100 -0.488 0.000 0.703 9 G HN 0.936 nan 8.290 nan 0.000 0.528 10 T N -0.481 113.902 114.554 -0.285 0.000 2.666 10 T HA 0.355 4.706 4.350 0.002 0.000 0.265 10 T C 0.303 174.960 174.700 -0.073 0.000 1.009 10 T CA 0.630 62.648 62.100 -0.136 0.000 1.238 10 T CB 0.429 69.192 68.868 -0.175 0.000 0.969 10 T HN 0.194 nan 8.240 nan 0.000 0.515 11 T N 3.693 118.296 114.554 0.080 0.000 2.823 11 T HA 0.602 4.953 4.350 0.002 0.000 0.279 11 T C -0.226 174.603 174.700 0.214 0.000 0.998 11 T CA -0.723 61.508 62.100 0.218 0.000 0.994 11 T CB 1.593 70.661 68.868 0.334 0.000 0.960 11 T HN 0.616 nan 8.240 nan 0.000 0.448 12 V N 3.187 123.247 119.914 0.245 0.000 2.709 12 V HA 0.631 4.752 4.120 0.002 0.000 0.308 12 V C -1.449 174.812 176.094 0.279 0.000 1.062 12 V CA -0.906 61.537 62.300 0.239 0.000 0.901 12 V CB 1.863 33.815 31.823 0.214 0.000 1.003 12 V HN 0.866 nan 8.190 nan 0.000 0.425 13 Y N 3.204 123.556 120.300 0.086 0.000 2.562 13 Y HA 0.719 5.270 4.550 0.002 0.000 0.345 13 Y C -0.589 175.336 175.900 0.041 0.000 1.045 13 Y CA -0.569 57.567 58.100 0.060 0.000 1.028 13 Y CB 2.315 40.820 38.460 0.075 0.000 1.297 13 Y HN 0.773 nan 8.280 nan 0.000 0.463 14 Q N 2.325 121.871 119.800 -0.425 0.000 2.527 14 Q HA 0.724 5.065 4.340 0.002 0.000 0.280 14 Q C -1.987 173.811 176.000 -0.337 0.000 0.977 14 Q CA -1.015 54.643 55.803 -0.240 0.000 0.837 14 Q CB 2.322 30.961 28.738 -0.165 0.000 1.454 14 Q HN 0.578 nan 8.270 nan 0.000 0.387 15 S N 0.699 116.315 115.700 -0.141 0.000 2.596 15 S HA 0.701 5.172 4.470 0.002 0.000 0.270 15 S C -2.517 172.052 174.600 -0.052 0.000 1.155 15 S CA -0.871 57.268 58.200 -0.102 0.000 0.827 15 S CB 1.253 64.435 63.200 -0.031 0.000 1.130 15 S HN 0.748 nan 8.310 nan 0.000 0.467 16 P HA 0.411 nan 4.420 nan 0.000 0.270 16 P C 0.744 178.003 177.300 -0.069 0.000 1.227 16 P CA 0.709 63.778 63.100 -0.052 0.000 0.788 16 P CB 0.054 31.719 31.700 -0.059 0.000 0.926 17 G N 0.235 109.002 108.800 -0.056 0.000 2.278 17 G HA2 -0.219 3.742 3.960 0.002 0.000 0.210 17 G HA3 -0.219 3.742 3.960 0.002 0.000 0.210 17 G C 0.088 174.937 174.900 -0.086 0.000 1.000 17 G CA 0.240 45.306 45.100 -0.058 0.000 0.635 17 G HN 0.613 nan 8.290 nan 0.000 0.495 18 D N -0.095 120.215 120.400 -0.151 0.000 2.686 18 D HA -0.153 4.488 4.640 0.002 0.000 0.235 18 D C 0.389 176.498 176.300 -0.319 0.000 1.160 18 D CA 1.311 55.191 54.000 -0.199 0.000 0.645 18 D CB -1.007 39.854 40.800 0.103 0.000 1.039 18 D HN 0.765 nan 8.370 nan 0.000 0.423 19 I N 0.580 120.863 120.570 -0.479 0.000 2.304 19 I HA 0.471 4.642 4.170 0.002 0.000 0.291 19 I C 1.384 177.297 176.117 -0.340 0.000 1.018 19 I CA -0.188 60.935 61.300 -0.295 0.000 1.260 19 I CB 1.317 39.201 38.000 -0.194 0.000 1.390 19 I HN 0.145 nan 8.210 nan 0.000 0.475 20 G N 5.011 113.814 108.800 0.005 0.000 2.630 20 G HA2 0.663 4.624 3.960 0.002 0.000 0.296 20 G HA3 0.663 4.624 3.960 0.002 0.000 0.296 20 G C -1.607 173.414 174.900 0.202 0.000 1.285 20 G CA -0.403 44.847 45.100 0.251 0.000 0.958 20 G HN 0.531 nan 8.290 nan 0.000 0.479 21 Q N -0.907 119.038 119.800 0.242 0.000 2.353 21 Q HA 0.547 4.888 4.340 0.002 0.000 0.275 21 Q C -2.467 173.725 176.000 0.319 0.000 1.029 21 Q CA -0.903 55.041 55.803 0.235 0.000 0.848 21 Q CB 2.743 31.585 28.738 0.173 0.000 1.390 21 Q HN 0.619 nan 8.270 nan 0.000 0.401 22 Y N 2.162 122.571 120.300 0.181 0.000 2.354 22 Y HA 0.622 5.173 4.550 0.002 0.000 0.330 22 Y C -1.444 174.545 175.900 0.148 0.000 1.011 22 Y CA -0.014 58.196 58.100 0.182 0.000 1.099 22 Y CB 1.983 40.572 38.460 0.216 0.000 1.179 22 Y HN 0.745 nan 8.280 nan 0.000 0.442 23 T N 1.530 115.911 114.554 -0.289 0.000 2.843 23 T HA 0.541 4.892 4.350 0.002 0.000 0.302 23 T C -1.639 172.833 174.700 -0.381 0.000 1.232 23 T CA -0.948 60.954 62.100 -0.331 0.000 1.009 23 T CB 1.946 70.722 68.868 -0.153 0.000 1.254 23 T HN 0.745 nan 8.240 nan 0.000 0.504 24 H N 0.273 118.799 119.070 -0.906 0.000 2.609 24 H HA 0.519 5.076 4.556 0.002 0.000 0.344 24 H C -0.907 174.190 175.328 -0.385 0.000 1.040 24 H CA -0.801 54.849 56.048 -0.664 0.000 1.216 24 H CB 1.965 31.235 29.762 -0.820 0.000 1.529 24 H HN 0.636 nan 8.280 nan 0.000 0.519 25 E N 2.422 122.635 120.200 0.022 0.000 2.266 25 E HA 0.292 4.643 4.350 0.002 0.000 0.268 25 E C -1.475 175.269 176.600 0.241 0.000 0.879 25 E CA -0.803 55.685 56.400 0.148 0.000 0.762 25 E CB 2.778 32.616 29.700 0.231 0.000 1.199 25 E HN 0.247 nan 8.360 nan 0.000 0.422 26 F N 1.973 121.950 119.950 0.044 0.000 2.520 26 F HA 0.264 4.792 4.527 0.002 0.000 0.322 26 F C -0.160 175.662 175.800 0.036 0.000 1.103 26 F CA -0.928 57.072 58.000 -0.000 0.000 0.926 26 F CB 1.245 40.230 39.000 -0.026 0.000 1.154 26 F HN 0.430 nan 8.300 nan 0.000 0.453 27 D N 4.145 124.067 120.400 -0.796 0.000 2.733 27 D HA -0.193 4.448 4.640 0.002 0.000 0.232 27 D C 1.202 177.431 176.300 -0.118 0.000 1.161 27 D CA 1.953 55.655 54.000 -0.498 0.000 0.653 27 D CB -1.005 39.491 40.800 -0.507 0.000 1.052 27 D HN 1.229 nan 8.370 nan 0.000 0.424 28 G N -0.813 107.994 108.800 0.011 0.000 2.176 28 G HA2 -0.259 3.702 3.960 0.002 0.000 0.253 28 G HA3 -0.259 3.702 3.960 0.002 0.000 0.253 28 G C -0.141 174.867 174.900 0.181 0.000 0.979 28 G CA 0.332 45.521 45.100 0.148 0.000 0.641 28 G HN 0.471 nan 8.290 nan 0.000 0.530 29 D N 0.050 120.555 120.400 0.175 0.000 2.299 29 D HA 0.392 5.033 4.640 0.002 0.000 0.243 29 D C 0.007 176.418 176.300 0.184 0.000 0.982 29 D CA -0.572 53.548 54.000 0.200 0.000 0.924 29 D CB 1.418 42.349 40.800 0.217 0.000 1.238 29 D HN 0.314 nan 8.370 nan 0.000 0.484 30 E N 1.694 122.009 120.200 0.191 0.000 2.081 30 E HA 0.049 4.400 4.350 0.002 0.000 0.270 30 E C 0.864 177.561 176.600 0.161 0.000 1.180 30 E CA -0.216 56.269 56.400 0.143 0.000 0.926 30 E CB 0.201 30.012 29.700 0.185 0.000 1.035 30 E HN 0.378 nan 8.360 nan 0.000 0.418 31 L N 5.043 126.279 121.223 0.023 0.000 1.976 31 L HA -0.058 4.283 4.340 0.002 0.000 0.209 31 L C 0.699 177.687 176.870 0.196 0.000 1.071 31 L CA 1.314 56.167 54.840 0.021 0.000 0.746 31 L CB -0.340 41.713 42.059 -0.010 0.000 0.890 31 L HN 0.600 nan 8.230 nan 0.000 0.432 32 F N -3.544 116.374 119.950 -0.054 0.000 3.122 32 F HA 0.484 5.012 4.527 0.002 0.000 0.325 32 F C -0.879 174.863 175.800 -0.097 0.000 1.162 32 F CA -1.942 55.961 58.000 -0.163 0.000 0.876 32 F CB 0.842 39.358 39.000 -0.806 0.000 1.429 32 F HN -0.070 nan 8.300 nan 0.000 0.484 33 Y N -0.619 119.727 120.300 0.077 0.000 2.705 33 Y HA 0.882 5.433 4.550 0.002 0.000 0.332 33 Y C -2.140 173.936 175.900 0.294 0.000 1.157 33 Y CA -2.122 56.008 58.100 0.050 0.000 1.091 33 Y CB 1.186 39.676 38.460 0.049 0.000 1.301 33 Y HN 0.558 nan 8.280 nan 0.000 0.488 34 V N 2.313 122.573 119.914 0.576 0.000 2.407 34 V HA 0.212 4.333 4.120 0.002 0.000 0.291 34 V C -0.833 175.546 176.094 0.474 0.000 1.018 34 V CA -0.854 61.677 62.300 0.386 0.000 0.842 34 V CB 1.273 33.367 31.823 0.452 0.000 0.996 34 V HN 0.832 nan 8.190 nan 0.000 0.426 35 D N 4.653 125.220 120.400 0.278 0.000 2.359 35 D HA 0.148 4.789 4.640 0.002 0.000 0.250 35 D C 1.127 177.553 176.300 0.211 0.000 1.264 35 D CA -0.105 54.106 54.000 0.353 0.000 0.911 35 D CB 1.187 42.126 40.800 0.231 0.000 1.056 35 D HN 0.513 nan 8.370 nan 0.000 0.499 36 L N 2.938 124.287 121.223 0.211 0.000 2.261 36 L HA -0.174 4.167 4.340 0.002 0.000 0.216 36 L C 1.603 178.537 176.870 0.107 0.000 1.114 36 L CA 0.765 55.692 54.840 0.146 0.000 0.777 36 L CB -0.196 41.955 42.059 0.154 0.000 0.910 36 L HN 0.355 nan 8.230 nan 0.000 0.440 37 D N 0.436 120.901 120.400 0.109 0.000 2.306 37 D HA -0.076 4.566 4.640 0.002 0.000 0.239 37 D C 1.753 178.094 176.300 0.069 0.000 1.105 37 D CA 0.693 54.742 54.000 0.081 0.000 0.950 37 D CB -0.287 40.561 40.800 0.080 0.000 1.036 37 D HN 0.143 nan 8.370 nan 0.000 0.428 38 K N 0.969 121.414 120.400 0.074 0.000 2.589 38 K HA -0.093 4.228 4.320 0.002 0.000 0.195 38 K C -0.136 176.493 176.600 0.049 0.000 1.042 38 K CA 0.304 56.626 56.287 0.059 0.000 0.940 38 K CB -0.224 32.314 32.500 0.064 0.000 0.776 38 K HN 0.200 nan 8.250 nan 0.000 0.487 39 K N 0.989 121.423 120.400 0.057 0.000 3.777 39 K HA -0.243 4.078 4.320 0.002 0.000 0.276 39 K C -0.291 176.323 176.600 0.023 0.000 0.877 39 K CA 0.746 57.058 56.287 0.042 0.000 0.724 39 K CB -1.016 31.497 32.500 0.022 0.000 1.589 39 K HN 0.247 nan 8.250 nan 0.000 0.444 40 K N -0.204 120.212 120.400 0.026 0.000 2.469 40 K HA 0.354 4.675 4.320 0.002 0.000 0.268 40 K C -0.870 175.705 176.600 -0.041 0.000 1.027 40 K CA -0.778 55.507 56.287 -0.003 0.000 0.893 40 K CB 1.818 34.322 32.500 0.006 0.000 1.460 40 K HN 0.018 nan 8.250 nan 0.000 0.449 41 T N 1.415 115.915 114.554 -0.089 0.000 2.729 41 T HA 0.299 4.650 4.350 0.002 0.000 0.296 41 T C -0.861 173.642 174.700 -0.329 0.000 0.928 41 T CA -0.445 61.487 62.100 -0.280 0.000 1.045 41 T CB 0.594 69.219 68.868 -0.404 0.000 0.902 41 T HN 0.192 nan 8.240 nan 0.000 0.500 42 V N 4.883 124.512 119.914 -0.475 0.000 2.350 42 V HA 0.380 4.501 4.120 0.002 0.000 0.285 42 V C -0.490 175.445 176.094 -0.265 0.000 1.014 42 V CA -1.203 60.863 62.300 -0.390 0.000 0.831 42 V CB 0.521 31.892 31.823 -0.753 0.000 1.000 42 V HN 0.828 nan 8.190 nan 0.000 0.433 43 W N 3.384 124.759 121.300 0.124 0.000 2.030 43 W HA 0.553 5.214 4.660 0.002 0.000 0.371 43 W C 1.500 178.240 176.519 0.369 0.000 1.456 43 W CA -0.708 56.843 57.345 0.343 0.000 1.570 43 W CB 0.272 29.991 29.460 0.432 0.000 1.249 43 W HN 0.381 nan 8.180 nan 0.000 0.677 44 R N -0.097 120.879 120.500 0.793 0.000 2.156 44 R HA 0.338 4.679 4.340 0.002 0.000 0.207 44 R C -0.311 176.125 176.300 0.226 0.000 1.040 44 R CA 0.906 57.328 56.100 0.538 0.000 1.013 44 R CB -0.259 30.392 30.300 0.586 0.000 0.931 44 R HN 0.464 nan 8.270 nan 0.000 0.465 45 L N 0.037 121.285 121.223 0.042 0.000 2.401 45 L HA 0.438 4.779 4.340 0.002 0.000 0.266 45 L C -1.982 174.640 176.870 -0.413 0.000 0.991 45 L CA -2.542 51.976 54.840 -0.537 0.000 0.818 45 L CB 2.638 43.923 42.059 -1.291 0.000 1.321 45 L HN -0.100 nan 8.230 nan 0.000 0.413 46 P HA -0.218 nan 4.420 nan 0.000 0.210 46 P C 0.985 178.125 177.300 -0.266 0.000 1.185 46 P CA 1.245 64.231 63.100 -0.191 0.000 0.924 46 P CB 0.028 31.633 31.700 -0.158 0.000 0.786 47 E N -1.467 118.550 120.200 -0.304 0.000 2.449 47 E HA -0.245 4.107 4.350 0.002 0.000 0.206 47 E C 0.945 177.441 176.600 -0.173 0.000 1.064 47 E CA 0.811 57.063 56.400 -0.246 0.000 0.875 47 E CB -0.834 28.715 29.700 -0.252 0.000 0.796 47 E HN 0.174 nan 8.360 nan 0.000 0.550 48 F N 1.837 121.607 119.950 -0.301 0.000 2.053 48 F HA 0.178 4.706 4.527 0.002 0.000 0.288 48 F C 2.586 177.883 175.800 -0.838 0.000 1.333 48 F CA 0.811 58.512 58.000 -0.498 0.000 1.130 48 F CB -1.323 37.405 39.000 -0.453 0.000 0.956 48 F HN 0.048 nan 8.300 nan 0.000 0.503 49 G N 0.546 108.398 108.800 -1.580 0.000 3.122 49 G HA2 -0.140 3.821 3.960 0.002 0.000 0.201 49 G HA3 -0.140 3.821 3.960 0.002 0.000 0.201 49 G C 0.432 174.994 174.900 -0.564 0.000 1.214 49 G CA 0.013 44.234 45.100 -1.466 0.000 1.027 49 G HN 0.428 nan 8.290 nan 0.000 0.499 50 Q N -0.517 119.050 119.800 -0.387 0.000 2.938 50 Q HA 0.521 4.862 4.340 0.002 0.000 0.343 50 Q C 0.628 176.544 176.000 -0.141 0.000 1.185 50 Q CA -0.087 55.592 55.803 -0.207 0.000 0.939 50 Q CB 0.186 28.826 28.738 -0.163 0.000 1.480 50 Q HN 0.553 nan 8.270 nan 0.000 0.442 51 L N -1.442 119.703 121.223 -0.130 0.000 1.261 51 L HA 0.060 4.401 4.340 0.002 0.000 0.045 51 L C -0.754 176.088 176.870 -0.046 0.000 1.565 51 L CA -0.076 54.719 54.840 -0.075 0.000 1.094 51 L CB 0.362 42.380 42.059 -0.070 0.000 2.175 51 L HN 0.168 nan 8.230 nan 0.000 0.429 52 I N 2.934 123.473 120.570 -0.051 0.000 2.287 52 I HA 0.273 4.444 4.170 0.002 0.000 0.290 52 I C -0.709 175.469 176.117 0.101 0.000 1.069 52 I CA -0.402 60.910 61.300 0.019 0.000 1.237 52 I CB 0.828 38.844 38.000 0.026 0.000 1.418 52 I HN 0.071 nan 8.210 nan 0.000 0.481 53 L N 6.224 127.526 121.223 0.132 0.000 2.440 53 L HA 0.542 4.883 4.340 0.002 0.000 0.262 53 L C -0.507 176.506 176.870 0.237 0.000 1.072 53 L CA -0.535 54.451 54.840 0.244 0.000 0.798 53 L CB 0.451 42.599 42.059 0.149 0.000 1.307 53 L HN 0.322 nan 8.230 nan 0.000 0.475 54 F N -0.104 119.823 119.950 -0.038 0.000 2.547 54 F HA 0.448 4.976 4.527 0.002 0.000 0.316 54 F C -0.213 175.502 175.800 -0.141 0.000 1.121 54 F CA -0.937 56.964 58.000 -0.166 0.000 0.911 54 F CB 1.398 40.091 39.000 -0.513 0.000 1.179 54 F HN 0.509 nan 8.300 nan 0.000 0.443 55 E N 8.624 128.313 120.200 -0.852 0.000 2.081 55 E HA 0.206 4.557 4.350 0.002 0.000 0.270 55 E C -1.820 174.250 176.600 -0.883 0.000 1.180 55 E CA -2.464 53.540 56.400 -0.660 0.000 0.926 55 E CB 0.664 30.091 29.700 -0.455 0.000 1.035 55 E HN 0.367 nan 8.360 nan 0.000 0.418 56 P HA -0.283 nan 4.420 nan 0.000 0.218 56 P C 1.140 178.337 177.300 -0.171 0.000 1.146 56 P CA 1.246 64.243 63.100 -0.173 0.000 0.820 56 P CB 0.376 32.033 31.700 -0.072 0.000 0.778 57 Q N 0.255 119.930 119.800 -0.209 0.000 2.030 57 Q HA -0.135 4.206 4.340 0.002 0.000 0.204 57 Q C 2.482 178.372 176.000 -0.184 0.000 0.986 57 Q CA 2.205 57.913 55.803 -0.158 0.000 0.843 57 Q CB -1.206 27.450 28.738 -0.136 0.000 0.904 57 Q HN 0.205 nan 8.270 nan 0.000 0.420 58 G N -0.338 108.318 108.800 -0.240 0.000 2.606 58 G HA2 -0.340 3.621 3.960 0.002 0.000 0.223 58 G HA3 -0.340 3.621 3.960 0.002 0.000 0.223 58 G C 1.167 175.958 174.900 -0.182 0.000 1.106 58 G CA 1.112 46.129 45.100 -0.137 0.000 0.745 58 G HN 0.559 nan 8.290 nan 0.000 0.597 59 G N 0.861 109.431 108.800 -0.384 0.000 2.425 59 G HA2 -0.039 3.922 3.960 0.002 0.000 0.213 59 G HA3 -0.039 3.922 3.960 0.002 0.000 0.213 59 G C 1.767 176.316 174.900 -0.585 0.000 1.201 59 G CA 0.659 45.010 45.100 -1.248 0.000 0.799 59 G HN 0.440 nan 8.290 nan 0.000 0.534 60 L N 0.583 121.646 121.223 -0.267 0.000 2.211 60 L HA -0.264 4.077 4.340 0.002 0.000 0.216 60 L C 2.928 179.727 176.870 -0.118 0.000 1.092 60 L CA 1.508 56.271 54.840 -0.129 0.000 0.767 60 L CB -0.616 41.396 42.059 -0.080 0.000 0.894 60 L HN 0.327 nan 8.230 nan 0.000 0.437 61 Q N -0.413 119.305 119.800 -0.136 0.000 2.378 61 Q HA -0.091 4.250 4.340 0.002 0.000 0.205 61 Q C 1.481 177.456 176.000 -0.042 0.000 0.954 61 Q CA 1.069 56.825 55.803 -0.078 0.000 0.901 61 Q CB -0.122 28.582 28.738 -0.057 0.000 0.981 61 Q HN 0.570 nan 8.270 nan 0.000 0.483 62 N N -0.070 118.602 118.700 -0.047 0.000 2.415 62 N HA 0.035 4.776 4.740 0.002 0.000 0.174 62 N C 1.428 176.980 175.510 0.071 0.000 1.048 62 N CA 0.322 53.419 53.050 0.079 0.000 0.895 62 N CB 0.342 38.995 38.487 0.277 0.000 1.036 62 N HN 0.080 nan 8.380 nan 0.000 0.449 63 I N 0.969 121.550 120.570 0.019 0.000 2.252 63 I HA -0.096 4.075 4.170 0.002 0.000 0.245 63 I C 2.180 178.212 176.117 -0.142 0.000 1.102 63 I CA 0.764 62.063 61.300 -0.001 0.000 1.385 63 I CB -1.363 36.650 38.000 0.021 0.000 1.064 63 I HN 0.055 nan 8.210 nan 0.000 0.414 64 A N 1.276 124.031 122.820 -0.107 0.000 1.851 64 A HA -0.169 4.152 4.320 0.002 0.000 0.216 64 A C 2.628 180.158 177.584 -0.090 0.000 1.195 64 A CA 2.352 54.316 52.037 -0.121 0.000 0.622 64 A CB -1.020 17.930 19.000 -0.083 0.000 0.831 64 A HN 0.398 nan 8.150 nan 0.000 0.444 65 A N -0.611 122.185 122.820 -0.040 0.000 1.892 65 A HA -0.249 4.072 4.320 0.002 0.000 0.218 65 A C 1.983 179.603 177.584 0.061 0.000 1.188 65 A CA 2.437 54.480 52.037 0.011 0.000 0.631 65 A CB -0.599 18.422 19.000 0.035 0.000 0.822 65 A HN 0.542 nan 8.150 nan 0.000 0.447 66 E N -0.109 120.102 120.200 0.018 0.000 2.077 66 E HA -0.184 4.168 4.350 0.002 0.000 0.193 66 E C 1.991 178.563 176.600 -0.046 0.000 0.989 66 E CA 1.642 58.059 56.400 0.029 0.000 0.800 66 E CB -0.240 29.503 29.700 0.072 0.000 0.746 66 E HN 0.639 nan 8.360 nan 0.000 0.452 67 K N -0.722 119.500 120.400 -0.296 0.000 2.044 67 K HA -0.315 4.006 4.320 0.002 0.000 0.210 67 K C 2.148 178.733 176.600 -0.024 0.000 1.049 67 K CA 1.933 57.989 56.287 -0.385 0.000 0.927 67 K CB -0.372 31.836 32.500 -0.486 0.000 0.713 67 K HN 0.244 nan 8.250 nan 0.000 0.443 68 H N 0.827 119.843 119.070 -0.091 0.000 2.325 68 H HA -0.098 4.459 4.556 0.002 0.000 0.296 68 H C 1.748 177.073 175.328 -0.006 0.000 1.053 68 H CA 2.592 58.620 56.048 -0.034 0.000 1.204 68 H CB -0.502 29.241 29.762 -0.032 0.000 1.383 68 H HN 0.301 nan 8.280 nan 0.000 0.532 69 N N 0.188 118.900 118.700 0.020 0.000 2.182 69 N HA -0.171 4.570 4.740 0.002 0.000 0.192 69 N C 1.905 177.394 175.510 -0.035 0.000 1.007 69 N CA 1.222 54.248 53.050 -0.041 0.000 0.873 69 N CB -0.559 37.964 38.487 0.060 0.000 0.998 69 N HN 0.342 nan 8.380 nan 0.000 0.436 70 L N 0.538 121.776 121.223 0.026 0.000 1.948 70 L HA -0.004 4.337 4.340 0.002 0.000 0.212 70 L C 2.147 179.020 176.870 0.004 0.000 1.074 70 L CA 2.227 57.107 54.840 0.067 0.000 0.753 70 L CB -1.384 40.790 42.059 0.191 0.000 0.888 70 L HN 0.196 nan 8.230 nan 0.000 0.432 71 G N 0.198 108.994 108.800 -0.006 0.000 2.672 71 G HA2 -0.354 3.607 3.960 0.002 0.000 0.218 71 G HA3 -0.354 3.607 3.960 0.002 0.000 0.218 71 G C 1.641 176.469 174.900 -0.119 0.000 1.238 71 G CA 1.776 46.849 45.100 -0.045 0.000 0.791 71 G HN 0.571 nan 8.290 nan 0.000 0.606 72 I N 0.230 120.694 120.570 -0.177 0.000 2.147 72 I HA -0.249 3.922 4.170 0.002 0.000 0.245 72 I C 2.648 178.675 176.117 -0.150 0.000 1.059 72 I CA 0.955 62.141 61.300 -0.190 0.000 1.320 72 I CB -0.493 37.354 38.000 -0.255 0.000 1.021 72 I HN 0.099 nan 8.210 nan 0.000 0.415 73 L N 0.282 121.435 121.223 -0.116 0.000 2.072 73 L HA -0.120 4.221 4.340 0.002 0.000 0.205 73 L C 2.716 179.512 176.870 -0.124 0.000 1.079 73 L CA 1.980 56.765 54.840 -0.092 0.000 0.752 73 L CB -1.700 40.333 42.059 -0.044 0.000 0.906 73 L HN 0.330 nan 8.230 nan 0.000 0.436 74 T N 0.350 114.825 114.554 -0.132 0.000 2.597 74 T HA -0.272 4.079 4.350 0.002 0.000 0.267 74 T C 1.906 176.362 174.700 -0.407 0.000 1.053 74 T CA 1.795 63.781 62.100 -0.189 0.000 1.165 74 T CB -0.142 68.636 68.868 -0.151 0.000 0.863 74 T HN 0.305 nan 8.240 nan 0.000 0.427 75 K N 0.705 120.796 120.400 -0.514 0.000 1.987 75 K HA -0.132 4.189 4.320 0.002 0.000 0.216 75 K C 2.523 178.898 176.600 -0.376 0.000 1.051 75 K CA 1.429 57.318 56.287 -0.663 0.000 0.942 75 K CB -0.298 31.960 32.500 -0.404 0.000 0.722 75 K HN 0.160 nan 8.250 nan 0.000 0.444 76 R N 1.270 121.636 120.500 -0.224 0.000 2.154 76 R HA -0.164 4.177 4.340 0.002 0.000 0.248 76 R C 1.946 178.180 176.300 -0.111 0.000 1.155 76 R CA 2.104 58.123 56.100 -0.135 0.000 0.979 76 R CB -0.242 29.999 30.300 -0.098 0.000 0.869 76 R HN 0.347 nan 8.270 nan 0.000 0.452 77 S N -0.104 115.522 115.700 -0.123 0.000 2.603 77 S HA 0.042 4.513 4.470 0.002 0.000 0.220 77 S C 0.180 174.747 174.600 -0.055 0.000 0.967 77 S CA 0.056 58.213 58.200 -0.071 0.000 0.920 77 S CB 0.049 63.219 63.200 -0.051 0.000 0.773 77 S HN 0.423 nan 8.310 nan 0.000 0.529 78 N N 0.820 119.461 118.700 -0.098 0.000 2.771 78 N HA -0.175 4.566 4.740 0.002 0.000 0.249 78 N C -0.702 174.877 175.510 0.114 0.000 1.069 78 N CA 0.764 53.813 53.050 -0.002 0.000 0.688 78 N CB -2.385 36.128 38.487 0.044 0.000 0.928 78 N HN 0.508 nan 8.380 nan 0.000 0.551 79 F N -2.090 117.857 119.950 -0.005 0.000 3.019 79 F HA -0.278 4.250 4.527 0.002 0.000 0.259 79 F C 0.797 176.593 175.800 -0.007 0.000 0.976 79 F CA 1.197 59.193 58.000 -0.008 0.000 0.876 79 F CB -2.136 36.856 39.000 -0.013 0.000 0.784 79 F HN 0.045 nan 8.300 nan 0.000 0.786 80 T N 1.383 115.995 114.554 0.096 0.000 2.779 80 T HA 0.384 4.735 4.350 0.002 0.000 0.296 80 T C -1.481 173.258 174.700 0.066 0.000 0.938 80 T CA -0.877 61.265 62.100 0.071 0.000 1.119 80 T CB 0.773 69.665 68.868 0.040 0.000 0.891 80 T HN -0.076 nan 8.240 nan 0.000 0.526 81 P HA 0.491 nan 4.420 nan 0.000 0.277 81 P C -0.907 176.424 177.300 0.052 0.000 1.240 81 P CA -0.660 62.465 63.100 0.041 0.000 0.798 81 P CB 0.571 32.279 31.700 0.013 0.000 0.979 82 A N 1.639 124.488 122.820 0.049 0.000 2.340 82 A HA 0.470 4.791 4.320 0.002 0.000 0.268 82 A C 0.067 177.688 177.584 0.062 0.000 1.100 82 A CA -0.149 51.947 52.037 0.099 0.000 0.803 82 A CB -0.185 18.856 19.000 0.068 0.000 1.043 82 A HN 0.529 nan 8.150 nan 0.000 0.488 83 T N 3.763 118.411 114.554 0.156 0.000 2.743 83 T HA 0.225 4.576 4.350 0.002 0.000 0.293 83 T C 0.407 175.195 174.700 0.147 0.000 0.945 83 T CA -0.601 61.576 62.100 0.129 0.000 1.030 83 T CB 0.150 69.105 68.868 0.145 0.000 0.912 83 T HN 0.683 nan 8.240 nan 0.000 0.483 84 N N 3.011 121.761 118.700 0.083 0.000 2.297 84 N HA 0.175 4.916 4.740 0.002 0.000 0.232 84 N C 0.255 175.885 175.510 0.200 0.000 1.311 84 N CA 0.009 53.128 53.050 0.114 0.000 0.897 84 N CB 0.500 39.042 38.487 0.091 0.000 1.137 84 N HN 0.588 nan 8.380 nan 0.000 0.449 85 E N -0.922 119.433 120.200 0.258 0.000 2.446 85 E HA 0.525 4.876 4.350 0.002 0.000 0.276 85 E C -1.147 175.567 176.600 0.189 0.000 0.969 85 E CA -0.904 55.624 56.400 0.214 0.000 0.800 85 E CB 1.732 31.574 29.700 0.236 0.000 1.341 85 E HN 0.533 nan 8.360 nan 0.000 0.460 86 A N 2.223 125.115 122.820 0.120 0.000 2.478 86 A HA 0.534 4.855 4.320 0.002 0.000 0.327 86 A C -2.322 175.282 177.584 0.034 0.000 1.431 86 A CA -1.367 50.722 52.037 0.087 0.000 1.014 86 A CB -0.318 18.723 19.000 0.068 0.000 1.143 86 A HN 0.131 nan 8.150 nan 0.000 0.532 87 P HA 0.058 nan 4.420 nan 0.000 0.266 87 P C -0.441 176.834 177.300 -0.042 0.000 1.195 87 P CA 0.258 63.305 63.100 -0.089 0.000 0.768 87 P CB 0.414 31.991 31.700 -0.204 0.000 0.838 88 Q N 2.031 121.810 119.800 -0.035 0.000 2.327 88 Q HA 0.631 4.973 4.340 0.002 0.000 0.270 88 Q C -1.335 174.666 176.000 0.002 0.000 1.022 88 Q CA -0.807 54.997 55.803 0.002 0.000 0.773 88 Q CB 1.202 29.963 28.738 0.039 0.000 1.251 88 Q HN 0.498 nan 8.270 nan 0.000 0.457 89 A N 2.902 125.724 122.820 0.004 0.000 2.269 89 A HA 0.892 5.213 4.320 0.002 0.000 0.319 89 A C -0.616 177.035 177.584 0.112 0.000 1.110 89 A CA -0.307 51.742 52.037 0.019 0.000 0.847 89 A CB 1.871 20.836 19.000 -0.058 0.000 1.161 89 A HN 0.689 nan 8.150 nan 0.000 0.497 90 T N -0.093 114.574 114.554 0.188 0.000 2.982 90 T HA 0.493 4.844 4.350 0.002 0.000 0.321 90 T C -1.329 173.539 174.700 0.280 0.000 1.229 90 T CA -0.287 61.956 62.100 0.238 0.000 1.044 90 T CB 1.501 70.535 68.868 0.277 0.000 1.184 90 T HN 0.568 nan 8.240 nan 0.000 0.477 91 V N 4.466 124.528 119.914 0.246 0.000 2.628 91 V HA 0.927 5.048 4.120 0.002 0.000 0.306 91 V C -1.022 175.181 176.094 0.183 0.000 1.045 91 V CA -0.634 61.755 62.300 0.148 0.000 0.905 91 V CB 1.238 33.100 31.823 0.066 0.000 0.997 91 V HN 0.870 nan 8.190 nan 0.000 0.436 92 F N 3.923 123.771 119.950 -0.170 0.000 2.719 92 F HA 0.823 5.351 4.527 0.002 0.000 0.309 92 F C -3.246 172.387 175.800 -0.279 0.000 1.138 92 F CA -2.369 55.511 58.000 -0.201 0.000 0.943 92 F CB 1.545 40.523 39.000 -0.036 0.000 1.304 92 F HN 0.318 nan 8.300 nan 0.000 0.445 93 P HA 0.223 nan 4.420 nan 0.000 0.288 93 P C -0.279 177.013 177.300 -0.012 0.000 1.267 93 P CA -0.419 62.551 63.100 -0.215 0.000 0.815 93 P CB 2.654 34.307 31.700 -0.078 0.000 0.989 94 K N 2.205 122.565 120.400 -0.066 0.000 2.009 94 K HA -0.051 4.271 4.320 0.002 0.000 0.210 94 K C 0.788 177.417 176.600 0.047 0.000 1.049 94 K CA 1.472 57.772 56.287 0.021 0.000 0.929 94 K CB -0.081 32.401 32.500 -0.031 0.000 0.714 94 K HN 0.670 nan 8.250 nan 0.000 0.440 95 S N -0.117 115.590 115.700 0.011 0.000 2.677 95 S HA 0.502 4.973 4.470 0.002 0.000 0.304 95 S C -2.818 171.803 174.600 0.036 0.000 1.108 95 S CA -1.848 56.363 58.200 0.017 0.000 0.944 95 S CB 1.811 65.000 63.200 -0.018 0.000 1.127 95 S HN -0.060 nan 8.310 nan 0.000 0.511 96 P HA 0.095 nan 4.420 nan 0.000 0.269 96 P C -0.974 176.365 177.300 0.065 0.000 1.205 96 P CA -0.270 62.868 63.100 0.062 0.000 0.780 96 P CB 0.226 31.951 31.700 0.042 0.000 0.858 97 V N 3.830 123.811 119.914 0.111 0.000 2.368 97 V HA 0.237 4.358 4.120 0.002 0.000 0.266 97 V C 0.240 176.376 176.094 0.070 0.000 1.045 97 V CA 0.157 62.535 62.300 0.130 0.000 0.899 97 V CB -0.328 31.637 31.823 0.236 0.000 1.006 97 V HN 0.304 nan 8.190 nan 0.000 0.470 98 L N 5.795 127.032 121.223 0.024 0.000 2.406 98 L HA 0.501 4.842 4.340 0.002 0.000 0.272 98 L C -0.252 176.611 176.870 -0.012 0.000 0.980 98 L CA -0.669 54.175 54.840 0.006 0.000 0.831 98 L CB 2.075 44.128 42.059 -0.010 0.000 1.253 98 L HN 0.424 nan 8.230 nan 0.000 0.406 99 L N 3.302 124.530 121.223 0.010 0.000 2.593 99 L HA -0.007 4.334 4.340 0.002 0.000 0.287 99 L C 1.512 178.372 176.870 -0.016 0.000 1.243 99 L CA 1.306 56.152 54.840 0.010 0.000 0.890 99 L CB 0.062 42.136 42.059 0.025 0.000 1.134 99 L HN 1.043 nan 8.230 nan 0.000 0.502 100 G N 1.695 110.479 108.800 -0.027 0.000 2.328 100 G HA2 -0.257 3.704 3.960 0.002 0.000 0.256 100 G HA3 -0.257 3.704 3.960 0.002 0.000 0.256 100 G C 0.347 175.203 174.900 -0.074 0.000 1.014 100 G CA -0.178 44.899 45.100 -0.038 0.000 0.620 100 G HN 0.549 nan 8.290 nan 0.000 0.530 101 Q N 1.612 121.358 119.800 -0.090 0.000 2.294 101 Q HA 0.469 4.810 4.340 0.002 0.000 0.257 101 Q C -2.033 173.850 176.000 -0.195 0.000 0.955 101 Q CA -2.017 53.719 55.803 -0.112 0.000 0.936 101 Q CB 0.912 29.599 28.738 -0.084 0.000 1.188 101 Q HN 0.293 nan 8.270 nan 0.000 0.420 102 P HA 0.004 nan 4.420 nan 0.000 0.271 102 P C -0.070 177.039 177.300 -0.319 0.000 1.233 102 P CA 0.177 63.120 63.100 -0.262 0.000 0.795 102 P CB 0.656 32.255 31.700 -0.167 0.000 0.936 103 N N -1.513 116.946 118.700 -0.401 0.000 3.836 103 N HA 0.187 4.928 4.740 0.002 0.000 0.229 103 N C -1.839 173.540 175.510 -0.218 0.000 1.375 103 N CA -0.281 52.574 53.050 -0.324 0.000 0.838 103 N CB 1.004 39.240 38.487 -0.417 0.000 1.447 103 N HN 0.185 nan 8.380 nan 0.000 0.458 104 T N 1.244 115.768 114.554 -0.049 0.000 2.861 104 T HA 0.526 4.877 4.350 0.002 0.000 0.287 104 T C -0.689 173.971 174.700 -0.068 0.000 1.003 104 T CA -0.395 61.710 62.100 0.007 0.000 0.977 104 T CB 1.641 70.468 68.868 -0.068 0.000 0.996 104 T HN 0.324 nan 8.240 nan 0.000 0.448 105 L N 3.372 124.391 121.223 -0.340 0.000 2.325 105 L HA 0.650 4.991 4.340 0.002 0.000 0.279 105 L C -0.891 175.650 176.870 -0.549 0.000 1.054 105 L CA -0.451 53.972 54.840 -0.694 0.000 0.804 105 L CB 0.707 42.041 42.059 -1.208 0.000 1.200 105 L HN 0.601 nan 8.230 nan 0.000 0.436 106 I N 3.441 123.720 120.570 -0.485 0.000 2.498 106 I HA 0.295 4.466 4.170 0.002 0.000 0.290 106 I C -1.039 174.991 176.117 -0.145 0.000 1.032 106 I CA -0.533 60.549 61.300 -0.363 0.000 1.073 106 I CB 1.908 39.429 38.000 -0.799 0.000 1.251 106 I HN 0.486 nan 8.210 nan 0.000 0.426 107 c N 6.970 125.640 118.600 0.116 0.000 2.281 107 c HA 0.492 5.063 4.570 0.002 0.000 0.323 107 c C -0.468 173.657 174.090 0.058 0.000 1.270 107 c CA -0.574 55.755 56.329 -0.001 0.000 1.559 107 c CB -0.153 42.151 42.510 -0.343 0.000 2.239 107 c HN 0.637 nan 8.230 nan 0.000 0.488 108 F N 6.883 126.867 119.950 0.056 0.000 2.334 108 F HA 0.600 5.128 4.527 0.002 0.000 0.367 108 F C -0.353 175.478 175.800 0.052 0.000 1.115 108 F CA -0.392 57.674 58.000 0.111 0.000 1.116 108 F CB 0.840 39.998 39.000 0.263 0.000 1.230 108 F HN 0.361 nan 8.300 nan 0.000 0.484 109 V N 6.498 126.150 119.914 -0.436 0.000 2.370 109 V HA 0.279 4.400 4.120 0.002 0.000 0.279 109 V C -0.140 175.630 176.094 -0.540 0.000 1.029 109 V CA -0.454 61.628 62.300 -0.364 0.000 0.870 109 V CB 1.252 32.920 31.823 -0.258 0.000 0.984 109 V HN 0.677 nan 8.190 nan 0.000 0.451 110 D N 3.135 123.313 120.400 -0.370 0.000 2.592 110 D HA 0.245 4.886 4.640 0.002 0.000 0.259 110 D C 0.739 176.993 176.300 -0.078 0.000 1.144 110 D CA -0.684 53.172 54.000 -0.240 0.000 1.080 110 D CB 1.228 41.994 40.800 -0.057 0.000 1.225 110 D HN 0.569 nan 8.370 nan 0.000 0.619 111 N N -0.454 118.242 118.700 -0.007 0.000 2.696 111 N HA -0.209 4.532 4.740 0.002 0.000 0.249 111 N C -0.539 174.991 175.510 0.034 0.000 1.090 111 N CA 0.367 53.435 53.050 0.030 0.000 0.716 111 N CB -1.169 37.336 38.487 0.029 0.000 1.020 111 N HN 0.321 nan 8.380 nan 0.000 0.548 112 I N -0.170 120.420 120.570 0.033 0.000 2.720 112 I HA 0.376 4.547 4.170 0.002 0.000 0.287 112 I C 0.169 176.396 176.117 0.184 0.000 1.090 112 I CA -0.046 61.213 61.300 -0.068 0.000 1.384 112 I CB 0.404 38.363 38.000 -0.068 0.000 1.420 112 I HN 0.201 nan 8.210 nan 0.000 0.575 113 F N 6.372 126.218 119.950 -0.173 0.000 2.614 113 F HA 0.053 4.581 4.527 0.002 0.000 0.303 113 F C -2.767 173.148 175.800 0.192 0.000 1.007 113 F CA -1.115 56.883 58.000 -0.003 0.000 0.902 113 F CB 0.342 39.426 39.000 0.140 0.000 1.444 113 F HN 0.204 nan 8.300 nan 0.000 0.522 114 P HA 0.135 nan 4.420 nan 0.000 0.268 114 P C -2.509 174.455 177.300 -0.560 0.000 1.208 114 P CA -0.821 61.687 63.100 -0.986 0.000 0.777 114 P CB 0.194 31.510 31.700 -0.640 0.000 0.875 115 P HA -0.012 nan 4.420 nan 0.000 0.248 115 P C -0.537 175.916 177.300 -1.411 0.000 1.553 115 P CA 0.612 62.862 63.100 -1.418 0.000 0.901 115 P CB -0.415 30.189 31.700 -1.826 0.000 1.816 116 V N 3.008 122.434 119.914 -0.813 0.000 2.559 116 V HA 0.410 4.531 4.120 0.002 0.000 0.289 116 V C -0.047 175.809 176.094 -0.398 0.000 1.036 116 V CA -0.548 61.395 62.300 -0.594 0.000 0.887 116 V CB 2.209 33.570 31.823 -0.771 0.000 1.022 116 V HN 0.201 nan 8.190 nan 0.000 0.442 117 I N 3.301 123.824 120.570 -0.077 0.000 3.191 117 I HA 0.615 4.786 4.170 0.002 0.000 0.313 117 I C -1.291 174.788 176.117 -0.063 0.000 1.193 117 I CA -0.688 60.579 61.300 -0.055 0.000 0.968 117 I CB 2.858 40.808 38.000 -0.083 0.000 1.262 117 I HN 0.505 nan 8.210 nan 0.000 0.456 118 N N 5.317 123.965 118.700 -0.087 0.000 2.617 118 N HA 0.469 5.210 4.740 0.002 0.000 0.263 118 N C -1.449 173.992 175.510 -0.114 0.000 1.074 118 N CA -0.269 52.730 53.050 -0.086 0.000 0.841 118 N CB 1.253 39.704 38.487 -0.061 0.000 1.221 118 N HN 0.389 nan 8.380 nan 0.000 0.529 119 I N 1.804 122.285 120.570 -0.149 0.000 2.385 119 I HA 0.384 4.555 4.170 0.002 0.000 0.294 119 I C 0.444 176.448 176.117 -0.190 0.000 0.988 119 I CA -0.376 60.799 61.300 -0.209 0.000 1.265 119 I CB 1.756 39.600 38.000 -0.261 0.000 1.388 119 I HN 0.312 nan 8.210 nan 0.000 0.480 120 T N 0.135 114.535 114.554 -0.257 0.000 2.894 120 T HA 0.503 4.854 4.350 0.002 0.000 0.309 120 T C -1.140 173.360 174.700 -0.334 0.000 1.208 120 T CA -0.888 61.110 62.100 -0.169 0.000 1.016 120 T CB 1.313 70.146 68.868 -0.058 0.000 1.192 120 T HN 0.414 nan 8.240 nan 0.000 0.491 121 W N 0.387 121.681 121.300 -0.010 0.000 2.390 121 W HA 0.812 5.473 4.660 0.001 0.000 0.362 121 W C -0.602 175.931 176.519 0.024 0.000 1.206 121 W CA -1.063 56.285 57.345 0.007 0.000 1.355 121 W CB 1.036 30.502 29.460 0.010 0.000 1.278 121 W HN 0.573 nan 8.180 nan 0.000 0.653 122 L N 1.881 123.288 121.223 0.306 0.000 2.639 122 L HA 0.367 4.708 4.340 0.002 0.000 0.264 122 L C -0.475 176.470 176.870 0.124 0.000 0.948 122 L CA -0.859 54.082 54.840 0.168 0.000 0.912 122 L CB 1.918 44.036 42.059 0.098 0.000 1.294 122 L HN 0.392 nan 8.230 nan 0.000 0.412 123 R N 3.436 123.933 120.500 -0.006 0.000 2.532 123 R HA 0.416 4.757 4.340 0.002 0.000 0.295 123 R C -0.162 176.047 176.300 -0.152 0.000 0.968 123 R CA -0.458 55.480 56.100 -0.270 0.000 0.916 123 R CB 0.934 30.977 30.300 -0.428 0.000 1.124 123 R HN 0.696 nan 8.270 nan 0.000 0.463 124 N N 2.715 121.319 118.700 -0.160 0.000 2.689 124 N HA -0.215 4.526 4.740 0.002 0.000 0.263 124 N C -0.710 174.788 175.510 -0.020 0.000 0.987 124 N CA 1.512 54.524 53.050 -0.063 0.000 0.782 124 N CB -1.006 37.439 38.487 -0.071 0.000 0.903 124 N HN 0.831 nan 8.380 nan 0.000 0.547 125 S N -2.323 113.383 115.700 0.009 0.000 3.225 125 S HA -0.258 4.213 4.470 0.002 0.000 0.308 125 S C 0.321 174.929 174.600 0.012 0.000 1.270 125 S CA 1.435 59.645 58.200 0.017 0.000 1.011 125 S CB -0.497 62.708 63.200 0.008 0.000 1.138 125 S HN 0.597 nan 8.310 nan 0.000 0.661 126 K N 1.553 121.957 120.400 0.007 0.000 2.270 126 K HA 0.447 4.768 4.320 0.002 0.000 0.255 126 K C 0.312 176.930 176.600 0.030 0.000 0.936 126 K CA -0.286 56.009 56.287 0.012 0.000 0.809 126 K CB 1.691 34.193 32.500 0.004 0.000 1.131 126 K HN 0.309 nan 8.250 nan 0.000 0.427 127 S N 0.798 116.521 115.700 0.038 0.000 2.572 127 S HA 0.302 4.773 4.470 0.002 0.000 0.279 127 S C 0.105 174.748 174.600 0.071 0.000 1.341 127 S CA -0.629 57.607 58.200 0.060 0.000 1.043 127 S CB 0.641 63.869 63.200 0.048 0.000 0.887 127 S HN 0.256 nan 8.310 nan 0.000 0.516 128 V N 1.688 121.668 119.914 0.110 0.000 2.962 128 V HA 0.730 4.851 4.120 0.002 0.000 0.313 128 V C -0.099 176.065 176.094 0.117 0.000 1.099 128 V CA -0.776 61.588 62.300 0.108 0.000 0.971 128 V CB 2.205 34.104 31.823 0.126 0.000 1.028 128 V HN 1.069 nan 8.190 nan 0.000 0.430 129 T N 1.825 116.431 114.554 0.088 0.000 2.912 129 T HA 0.652 5.003 4.350 0.002 0.000 0.299 129 T C -1.199 173.540 174.700 0.065 0.000 1.052 129 T CA -0.214 61.935 62.100 0.081 0.000 0.996 129 T CB 1.459 70.366 68.868 0.065 0.000 1.070 129 T HN 1.129 nan 8.240 nan 0.000 0.465 130 D N 0.485 120.923 120.400 0.063 0.000 10.671 130 D HA 0.171 4.812 4.640 0.002 0.000 0.320 130 D C 0.872 177.194 176.300 0.037 0.000 3.127 130 D CA 2.104 56.135 54.000 0.053 0.000 2.772 130 D CB -0.752 40.076 40.800 0.047 0.000 1.214 130 D HN 1.191 nan 8.370 nan 0.000 0.940 131 G N 0.255 109.075 108.800 0.034 0.000 2.157 131 G HA2 -0.071 3.890 3.960 0.002 0.000 0.248 131 G HA3 -0.071 3.890 3.960 0.002 0.000 0.248 131 G C 0.136 175.024 174.900 -0.020 0.000 0.979 131 G CA 0.181 45.286 45.100 0.008 0.000 0.650 131 G HN 1.113 nan 8.290 nan 0.000 0.529 132 V N 0.864 120.799 119.914 0.034 0.000 2.357 132 V HA 0.666 4.787 4.120 0.002 0.000 0.284 132 V C -0.353 175.856 176.094 0.190 0.000 1.018 132 V CA -0.906 61.436 62.300 0.071 0.000 0.841 132 V CB 1.416 33.302 31.823 0.104 0.000 0.991 132 V HN 0.388 nan 8.190 nan 0.000 0.437 133 Y N 3.838 124.221 120.300 0.139 0.000 2.524 133 Y HA 0.709 5.260 4.550 0.002 0.000 0.344 133 Y C -0.301 175.733 175.900 0.223 0.000 1.012 133 Y CA -0.766 57.450 58.100 0.193 0.000 1.068 133 Y CB 1.980 40.575 38.460 0.226 0.000 1.249 133 Y HN 0.662 nan 8.280 nan 0.000 0.468 134 E N 2.680 122.585 120.200 -0.493 0.000 2.275 134 E HA 0.345 4.697 4.350 0.002 0.000 0.270 134 E C -1.352 174.978 176.600 -0.450 0.000 0.882 134 E CA -0.902 55.307 56.400 -0.318 0.000 0.758 134 E CB 1.471 31.000 29.700 -0.286 0.000 1.195 134 E HN 0.746 nan 8.360 nan 0.000 0.419 135 T N 0.802 115.304 114.554 -0.087 0.000 2.910 135 T HA 0.342 4.693 4.350 0.002 0.000 0.293 135 T C 0.487 175.048 174.700 -0.233 0.000 1.015 135 T CA -0.772 61.341 62.100 0.021 0.000 1.094 135 T CB 1.390 70.340 68.868 0.137 0.000 0.968 135 T HN 0.255 nan 8.240 nan 0.000 0.521 136 S N 1.140 116.727 115.700 -0.187 0.000 2.576 136 S HA 0.263 4.734 4.470 0.002 0.000 0.272 136 S C 0.116 174.549 174.600 -0.278 0.000 1.352 136 S CA -0.572 57.443 58.200 -0.308 0.000 1.021 136 S CB -0.277 62.806 63.200 -0.196 0.000 0.887 136 S HN 0.515 nan 8.310 nan 0.000 0.542 137 F N 1.160 121.039 119.950 -0.119 0.000 2.607 137 F HA 0.172 4.700 4.527 0.002 0.000 0.374 137 F C 0.519 176.339 175.800 0.033 0.000 1.104 137 F CA 0.300 58.283 58.000 -0.028 0.000 1.296 137 F CB -0.105 38.873 39.000 -0.036 0.000 1.085 137 F HN 0.219 nan 8.300 nan 0.000 0.584 138 L N 3.884 125.158 121.223 0.086 0.000 2.365 138 L HA 0.512 4.853 4.340 0.002 0.000 0.273 138 L C -0.692 176.067 176.870 -0.186 0.000 1.000 138 L CA -1.504 53.233 54.840 -0.171 0.000 0.819 138 L CB 1.895 43.600 42.059 -0.591 0.000 1.284 138 L HN 0.402 nan 8.230 nan 0.000 0.418 139 V N -0.330 119.368 119.914 -0.360 0.000 2.655 139 V HA 0.299 4.420 4.120 0.002 0.000 0.300 139 V C -0.135 175.727 176.094 -0.387 0.000 1.044 139 V CA -0.381 61.532 62.300 -0.645 0.000 1.095 139 V CB 0.432 31.826 31.823 -0.715 0.000 0.952 139 V HN 0.713 nan 8.190 nan 0.000 0.485 140 N N 3.347 121.778 118.700 -0.448 0.000 2.370 140 N HA 0.380 5.121 4.740 0.002 0.000 0.303 140 N C 0.853 176.153 175.510 -0.350 0.000 1.103 140 N CA -0.659 52.218 53.050 -0.288 0.000 0.848 140 N CB 1.950 40.324 38.487 -0.190 0.000 1.235 140 N HN 0.792 nan 8.380 nan 0.000 0.496 141 R N 1.013 121.364 120.500 -0.249 0.000 2.159 141 R HA -0.192 4.149 4.340 0.002 0.000 0.252 141 R C 0.001 176.160 176.300 -0.234 0.000 1.144 141 R CA 1.932 57.896 56.100 -0.226 0.000 0.961 141 R CB -0.144 30.090 30.300 -0.110 0.000 0.877 141 R HN 0.682 nan 8.270 nan 0.000 0.444 142 D N -0.210 120.116 120.400 -0.122 0.000 2.856 142 D HA -0.045 4.596 4.640 0.002 0.000 0.242 142 D C -0.594 175.714 176.300 0.013 0.000 1.226 142 D CA -0.087 53.921 54.000 0.014 0.000 0.855 142 D CB -0.736 40.054 40.800 -0.017 0.000 1.065 142 D HN 0.417 nan 8.370 nan 0.000 0.462 143 H N -0.838 118.078 119.070 -0.256 0.000 2.684 143 H HA -0.228 4.329 4.556 0.002 0.000 0.309 143 H C 0.622 175.679 175.328 -0.452 0.000 1.102 143 H CA 0.992 56.828 56.048 -0.353 0.000 1.147 143 H CB -2.073 27.523 29.762 -0.276 0.000 1.391 143 H HN 0.509 nan 8.280 nan 0.000 0.398 144 S N -1.511 114.010 115.700 -0.298 0.000 2.677 144 S HA 0.813 5.284 4.470 0.002 0.000 0.290 144 S C -0.156 174.327 174.600 -0.194 0.000 1.124 144 S CA -0.880 57.255 58.200 -0.108 0.000 1.017 144 S CB 2.036 65.222 63.200 -0.022 0.000 1.215 144 S HN 0.110 nan 8.310 nan 0.000 0.524 145 F N 0.299 120.265 119.950 0.027 0.000 2.613 145 F HA 0.570 5.098 4.527 0.002 0.000 0.314 145 F C 0.017 175.864 175.800 0.078 0.000 1.075 145 F CA -0.551 57.492 58.000 0.071 0.000 0.945 145 F CB 2.062 41.114 39.000 0.087 0.000 1.310 145 F HN 0.869 nan 8.300 nan 0.000 0.467 146 H N 0.297 119.416 119.070 0.082 0.000 2.930 146 H HA 0.703 5.260 4.556 0.002 0.000 0.371 146 H C -1.853 173.413 175.328 -0.103 0.000 1.169 146 H CA -0.985 54.974 56.048 -0.147 0.000 1.157 146 H CB 2.587 32.178 29.762 -0.284 0.000 1.789 146 H HN 0.711 nan 8.280 nan 0.000 0.547 147 K N 1.538 121.744 120.400 -0.323 0.000 2.469 147 K HA 0.621 4.942 4.320 0.002 0.000 0.268 147 K C -1.793 174.646 176.600 -0.268 0.000 1.027 147 K CA -0.869 55.219 56.287 -0.333 0.000 0.893 147 K CB 2.286 34.557 32.500 -0.380 0.000 1.460 147 K HN 0.434 nan 8.250 nan 0.000 0.449 148 L N 0.323 121.415 121.223 -0.217 0.000 2.455 148 L HA 0.409 4.750 4.340 0.002 0.000 0.264 148 L C -0.865 175.780 176.870 -0.374 0.000 0.968 148 L CA -0.439 54.252 54.840 -0.249 0.000 0.827 148 L CB 2.146 44.073 42.059 -0.219 0.000 1.317 148 L HN 0.395 nan 8.230 nan 0.000 0.407 149 S N 1.064 116.598 115.700 -0.275 0.000 2.478 149 S HA 0.739 5.210 4.470 0.002 0.000 0.312 149 S C -1.391 173.241 174.600 0.054 0.000 1.094 149 S CA -0.380 57.824 58.200 0.008 0.000 1.081 149 S CB 0.523 63.897 63.200 0.291 0.000 1.007 149 S HN 0.324 nan 8.310 nan 0.000 0.475 150 Y N 2.835 123.268 120.300 0.222 0.000 2.341 150 Y HA 0.617 5.168 4.550 0.002 0.000 0.337 150 Y C -0.195 175.453 175.900 -0.420 0.000 1.014 150 Y CA -1.047 57.000 58.100 -0.088 0.000 1.111 150 Y CB 1.100 39.550 38.460 -0.017 0.000 1.194 150 Y HN 0.439 nan 8.280 nan 0.000 0.462 151 L N 4.588 125.372 121.223 -0.731 0.000 2.345 151 L HA 0.488 4.829 4.340 0.002 0.000 0.274 151 L C 0.010 176.686 176.870 -0.323 0.000 0.999 151 L CA -0.525 53.819 54.840 -0.826 0.000 0.849 151 L CB 0.867 41.954 42.059 -1.620 0.000 1.220 151 L HN 0.704 nan 8.230 nan 0.000 0.422 152 T N 2.366 116.857 114.554 -0.104 0.000 2.851 152 T HA 0.609 4.960 4.350 0.002 0.000 0.298 152 T C -0.092 174.702 174.700 0.156 0.000 0.977 152 T CA -0.042 62.072 62.100 0.023 0.000 1.126 152 T CB 0.410 69.261 68.868 -0.028 0.000 0.916 152 T HN 0.595 nan 8.240 nan 0.000 0.529 153 F N 1.017 120.873 119.950 -0.158 0.000 3.461 153 F HA 0.797 5.325 4.527 0.001 0.000 0.328 153 F C -2.201 173.564 175.800 -0.059 0.000 1.160 153 F CA -2.079 55.870 58.000 -0.086 0.000 0.879 153 F CB 0.768 39.707 39.000 -0.100 0.000 1.559 153 F HN 0.536 nan 8.300 nan 0.000 0.510 154 I N 1.309 121.669 120.570 -0.350 0.000 2.571 154 I HA 0.411 4.582 4.170 0.002 0.000 0.289 154 I C -2.753 173.310 176.117 -0.090 0.000 1.115 154 I CA -1.945 59.117 61.300 -0.397 0.000 1.045 154 I CB 2.428 40.364 38.000 -0.108 0.000 1.238 154 I HN 0.278 nan 8.210 nan 0.000 0.424 155 P HA 0.035 nan 4.420 nan 0.000 0.269 155 P C -0.792 176.617 177.300 0.182 0.000 1.211 155 P CA 0.090 63.286 63.100 0.161 0.000 0.781 155 P CB 0.594 32.336 31.700 0.070 0.000 0.877 156 S N 0.379 116.221 115.700 0.237 0.000 2.566 156 S HA 0.194 4.665 4.470 0.002 0.000 0.273 156 S C 0.636 175.318 174.600 0.136 0.000 1.157 156 S CA -0.542 57.760 58.200 0.170 0.000 0.938 156 S CB 0.811 64.130 63.200 0.197 0.000 1.087 156 S HN 0.463 nan 8.310 nan 0.000 0.474 157 D N 2.985 123.436 120.400 0.085 0.000 2.149 157 D HA -0.193 4.448 4.640 0.002 0.000 0.194 157 D C 1.296 177.631 176.300 0.059 0.000 1.001 157 D CA 2.739 56.775 54.000 0.060 0.000 0.849 157 D CB 0.159 40.984 40.800 0.042 0.000 0.939 157 D HN 0.744 nan 8.370 nan 0.000 0.449 158 D N -0.395 120.044 120.400 0.065 0.000 2.191 158 D HA -0.090 4.551 4.640 0.002 0.000 0.221 158 D C 0.279 176.621 176.300 0.070 0.000 1.006 158 D CA 0.012 54.045 54.000 0.054 0.000 0.910 158 D CB -1.282 39.542 40.800 0.040 0.000 1.031 158 D HN 0.064 nan 8.370 nan 0.000 0.447 159 D N 0.991 121.438 120.400 0.078 0.000 2.994 159 D HA -0.075 4.566 4.640 0.002 0.000 0.132 159 D C 0.232 176.578 176.300 0.076 0.000 0.958 159 D CA 0.895 54.925 54.000 0.050 0.000 0.548 159 D CB 0.139 41.043 40.800 0.173 0.000 0.979 159 D HN 0.421 nan 8.370 nan 0.000 0.428 160 I N -0.776 119.746 120.570 -0.080 0.000 2.619 160 I HA 0.557 4.728 4.170 0.002 0.000 0.292 160 I C -1.486 174.586 176.117 -0.074 0.000 1.100 160 I CA -0.920 60.423 61.300 0.071 0.000 1.043 160 I CB 1.850 39.967 38.000 0.195 0.000 1.239 160 I HN 0.051 nan 8.210 nan 0.000 0.420 161 Y N 2.873 123.226 120.300 0.089 0.000 2.536 161 Y HA 0.699 5.250 4.550 0.002 0.000 0.347 161 Y C -0.659 175.337 175.900 0.161 0.000 1.000 161 Y CA -0.898 57.289 58.100 0.145 0.000 1.051 161 Y CB 1.807 40.352 38.460 0.142 0.000 1.259 161 Y HN 0.522 nan 8.280 nan 0.000 0.468 162 D N 0.445 121.045 120.400 0.333 0.000 2.819 162 D HA 0.230 4.871 4.640 0.002 0.000 0.232 162 D C -1.460 174.862 176.300 0.037 0.000 1.160 162 D CA -0.346 53.783 54.000 0.215 0.000 0.858 162 D CB 2.932 43.852 40.800 0.200 0.000 1.610 162 D HN 0.604 nan 8.370 nan 0.000 0.481 163 c N 2.856 121.367 118.600 -0.148 0.000 2.223 163 c HA 0.314 4.885 4.570 0.002 0.000 0.324 163 c C 0.307 174.202 174.090 -0.325 0.000 1.196 163 c CA -0.647 55.369 56.329 -0.523 0.000 1.628 163 c CB -0.887 41.214 42.510 -0.683 0.000 2.229 163 c HN 0.444 nan 8.230 nan 0.000 0.486 164 K N 5.285 125.501 120.400 -0.306 0.000 2.316 164 K HA 0.508 4.829 4.320 0.002 0.000 0.289 164 K C -0.917 175.565 176.600 -0.197 0.000 1.070 164 K CA -0.232 55.946 56.287 -0.182 0.000 0.928 164 K CB 0.623 33.054 32.500 -0.115 0.000 1.039 164 K HN 0.655 nan 8.250 nan 0.000 0.480 165 V N 5.008 124.837 119.914 -0.141 0.000 2.378 165 V HA 0.274 4.395 4.120 0.002 0.000 0.288 165 V C -0.487 175.567 176.094 -0.066 0.000 1.016 165 V CA -0.795 61.431 62.300 -0.125 0.000 0.840 165 V CB 1.237 32.986 31.823 -0.123 0.000 0.994 165 V HN 0.802 nan 8.190 nan 0.000 0.431 166 E N 3.163 123.328 120.200 -0.058 0.000 2.195 166 E HA 0.732 5.083 4.350 0.002 0.000 0.271 166 E C -1.247 175.359 176.600 0.009 0.000 0.923 166 E CA -0.777 55.612 56.400 -0.019 0.000 0.790 166 E CB 2.648 32.333 29.700 -0.024 0.000 1.155 166 E HN 0.789 nan 8.360 nan 0.000 0.402 167 H N 0.632 119.628 119.070 -0.124 0.000 3.060 167 H HA 0.119 4.676 4.556 0.002 0.000 0.330 167 H C -0.618 174.670 175.328 -0.066 0.000 1.305 167 H CA -0.706 55.200 56.048 -0.237 0.000 1.209 167 H CB 0.465 30.104 29.762 -0.205 0.000 1.913 167 H HN 0.535 nan 8.280 nan 0.000 0.534 168 W N 2.159 123.084 121.300 -0.626 0.000 2.611 168 W HA 0.102 4.763 4.660 0.002 0.000 0.251 168 W C 1.495 177.847 176.519 -0.278 0.000 1.265 168 W CA 1.107 58.211 57.345 -0.402 0.000 1.295 168 W CB -0.885 28.313 29.460 -0.438 0.000 1.129 168 W HN 0.738 nan 8.180 nan 0.000 0.630 169 G N 0.025 108.785 108.800 -0.067 0.000 3.181 169 G HA2 0.326 4.287 3.960 0.002 0.000 0.219 169 G HA3 0.326 4.287 3.960 0.002 0.000 0.219 169 G C -0.007 174.974 174.900 0.135 0.000 1.182 169 G CA -0.134 45.060 45.100 0.157 0.000 0.791 169 G HN 0.023 nan 8.290 nan 0.000 0.537 170 L N 0.862 122.145 121.223 0.099 0.000 2.482 170 L HA 0.273 4.614 4.340 0.002 0.000 0.269 170 L C 1.248 178.149 176.870 0.053 0.000 0.967 170 L CA -0.988 53.895 54.840 0.072 0.000 0.851 170 L CB 2.054 44.154 42.059 0.069 0.000 1.242 170 L HN 0.100 nan 8.230 nan 0.000 0.404 171 E N 2.936 123.160 120.200 0.040 0.000 2.048 171 E HA -0.211 4.140 4.350 0.002 0.000 0.202 171 E C -0.008 176.607 176.600 0.026 0.000 1.021 171 E CA 1.511 57.928 56.400 0.028 0.000 0.825 171 E CB -0.240 29.472 29.700 0.021 0.000 0.756 171 E HN 0.760 nan 8.360 nan 0.000 0.454 172 E N 1.034 121.248 120.200 0.023 0.000 2.248 172 E HA 0.548 4.899 4.350 0.002 0.000 0.267 172 E C -2.736 173.874 176.600 0.016 0.000 0.877 172 E CA -2.950 53.461 56.400 0.017 0.000 0.759 172 E CB 1.639 31.346 29.700 0.012 0.000 1.182 172 E HN -0.220 nan 8.360 nan 0.000 0.418 173 P HA -0.160 nan 4.420 nan 0.000 0.267 173 P C -0.729 176.570 177.300 -0.001 0.000 1.175 173 P CA 0.160 63.261 63.100 0.002 0.000 0.763 173 P CB 0.407 32.103 31.700 -0.006 0.000 0.795 174 V N 4.361 124.269 119.914 -0.009 0.000 2.612 174 V HA 0.402 4.523 4.120 0.002 0.000 0.301 174 V C 0.306 176.388 176.094 -0.020 0.000 1.046 174 V CA -0.333 61.962 62.300 -0.008 0.000 0.946 174 V CB 1.178 32.995 31.823 -0.010 0.000 1.003 174 V HN 0.301 nan 8.190 nan 0.000 0.459 175 L N 4.547 125.769 121.223 -0.002 0.000 2.457 175 L HA 0.481 4.822 4.340 0.002 0.000 0.266 175 L C -0.512 176.385 176.870 0.045 0.000 0.979 175 L CA -0.732 54.112 54.840 0.005 0.000 0.857 175 L CB 1.764 43.835 42.059 0.019 0.000 1.213 175 L HN 0.420 nan 8.230 nan 0.000 0.418 176 K N 1.995 122.415 120.400 0.033 0.000 2.276 176 K HA 0.312 4.634 4.320 0.002 0.000 0.285 176 K C -0.531 176.174 176.600 0.175 0.000 1.062 176 K CA -0.434 55.909 56.287 0.093 0.000 0.918 176 K CB 1.144 33.679 32.500 0.059 0.000 1.055 176 K HN 0.404 nan 8.250 nan 0.000 0.477 177 H N 1.131 120.276 119.070 0.124 0.000 2.488 177 H HA 0.510 5.067 4.556 0.001 0.000 0.347 177 H C -1.305 174.198 175.328 0.292 0.000 1.174 177 H CA -0.226 55.923 56.048 0.169 0.000 1.307 177 H CB 0.886 30.710 29.762 0.104 0.000 1.517 177 H HN 0.653 nan 8.280 nan 0.000 0.554 178 W N 3.664 124.604 121.300 -0.600 0.000 3.818 178 W HA 0.314 4.976 4.660 0.004 0.000 0.283 178 W C -1.980 174.330 176.519 -0.348 0.000 1.265 178 W CA -0.422 56.728 57.345 -0.326 0.000 1.226 178 W CB 0.962 30.369 29.460 -0.089 0.000 1.281 178 W HN 0.822 nan 8.180 nan 0.000 0.539 179 E N 4.623 124.065 120.200 -1.262 0.000 2.401 179 E HA 0.468 4.819 4.350 0.002 0.000 0.280 179 E C -2.845 172.969 176.600 -1.309 0.000 1.039 179 E CA -2.024 53.754 56.400 -1.038 0.000 0.814 179 E CB 2.340 31.830 29.700 -0.350 0.000 1.275 179 E HN 0.123 nan 8.360 nan 0.000 0.448 180 P HA 0.011 nan 4.420 nan 0.000 0.276 180 P C -0.158 177.006 177.300 -0.226 0.000 1.235 180 P CA -0.060 62.797 63.100 -0.404 0.000 0.772 180 P CB 0.883 32.527 31.700 -0.092 0.000 0.871 181 E N 0.000 120.104 120.200 -0.159 0.000 2.725 181 E HA 0.000 4.351 4.350 0.002 0.000 0.291 181 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 181 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440