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 1muj_1_A DATA FIRST_RESID 0 DATA SEQUENCE DIEADHVGTG ISVYQSPGDI GQYTFEFDGD ELFYVDLDKK ETVWMLPEFG DATA SEQUENCE QLASFDPQGG LQNIAVVKHN LGVLTKRSNS TPATNEAPQA TVFPKSPVLL DATA SEQUENCE GQPNTLIcFV DNIFPPVINI TWLRNSKSVA DGVYETSFFV NRDYSFHKLS DATA SEQUENCE YLTFIPSDDD IYDcKVEHWG LEEPVLKHWS SADL 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.284 176.300 -0.027 0.000 2.045 0 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 0 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 1 I N 3.939 124.492 120.570 -0.028 0.000 2.330 1 I HA 0.204 4.373 4.170 -0.000 0.000 0.286 1 I C 0.452 176.550 176.117 -0.031 0.000 1.025 1 I CA -0.567 60.718 61.300 -0.024 0.000 1.197 1 I CB 1.342 39.330 38.000 -0.019 0.000 1.358 1 I HN -0.016 nan 8.210 nan 0.000 0.467 2 E N 6.780 126.961 120.200 -0.030 0.000 2.349 2 E HA 0.770 5.120 4.350 -0.000 0.000 0.265 2 E C -0.654 175.922 176.600 -0.039 0.000 1.064 2 E CA -0.724 55.653 56.400 -0.038 0.000 0.886 2 E CB 1.851 31.530 29.700 -0.035 0.000 1.036 2 E HN 0.642 nan 8.360 nan 0.000 0.413 3 A N 2.213 124.999 122.820 -0.056 0.000 2.544 3 A HA 0.234 4.554 4.320 -0.000 0.000 0.291 3 A C -0.708 176.807 177.584 -0.114 0.000 1.055 3 A CA -0.549 51.451 52.037 -0.062 0.000 0.651 3 A CB 1.117 20.090 19.000 -0.044 0.000 1.296 3 A HN 0.620 nan 8.150 nan 0.000 0.431 4 D N 0.110 120.429 120.400 -0.136 0.000 2.162 4 D HA 0.154 4.794 4.640 -0.000 0.000 0.203 4 D C 0.093 176.040 176.300 -0.588 0.000 0.967 4 D CA 1.753 55.569 54.000 -0.306 0.000 0.840 4 D CB 0.072 40.736 40.800 -0.226 0.000 0.972 4 D HN 0.483 nan 8.370 nan 0.000 0.482 5 H N -1.488 117.545 119.070 -0.062 0.000 2.996 5 H HA 0.440 4.996 4.556 -0.000 0.000 0.368 5 H C -1.183 174.006 175.328 -0.232 0.000 1.185 5 H CA -0.687 55.252 56.048 -0.183 0.000 1.160 5 H CB 1.645 31.349 29.762 -0.097 0.000 1.820 5 H HN -0.323 nan 8.280 nan 0.000 0.547 6 V N 1.310 121.060 119.914 -0.273 0.000 2.444 6 V HA 0.471 4.591 4.120 -0.000 0.000 0.294 6 V C 0.427 176.320 176.094 -0.334 0.000 1.022 6 V CA -0.764 61.405 62.300 -0.218 0.000 0.850 6 V CB 1.761 33.490 31.823 -0.157 0.000 0.992 6 V HN 0.915 nan 8.190 nan 0.000 0.426 7 G N 2.892 111.622 108.800 -0.116 0.000 2.468 7 G HA2 0.558 4.518 3.960 -0.000 0.000 0.320 7 G HA3 0.558 4.518 3.960 -0.000 0.000 0.320 7 G C -0.085 174.775 174.900 -0.066 0.000 1.137 7 G CA -0.214 44.907 45.100 0.035 0.000 0.984 7 G HN 0.585 nan 8.290 nan 0.000 0.462 8 T N 0.940 115.420 114.554 -0.124 0.000 2.849 8 T HA 0.553 4.903 4.350 -0.000 0.000 0.276 8 T C 1.175 175.579 174.700 -0.493 0.000 0.971 8 T CA 0.383 62.352 62.100 -0.219 0.000 0.949 8 T CB 1.044 69.815 68.868 -0.162 0.000 1.093 8 T HN 1.119 nan 8.240 nan 0.000 0.545 9 G N 0.882 109.111 108.800 -0.952 0.000 2.836 9 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.341 9 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.341 9 G C -0.498 174.243 174.900 -0.265 0.000 0.161 9 G CA 0.185 45.093 45.100 -0.320 0.000 1.230 9 G HN 0.652 nan 8.290 nan 0.000 0.445 10 I N 1.841 122.177 120.570 -0.389 0.000 2.439 10 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 10 I C -0.068 176.006 176.117 -0.072 0.000 1.021 10 I CA -0.543 60.661 61.300 -0.159 0.000 1.091 10 I CB 2.135 40.056 38.000 -0.131 0.000 1.242 10 I HN 0.343 nan 8.210 nan 0.000 0.439 11 S N 5.470 121.247 115.700 0.127 0.000 2.530 11 S HA 0.597 5.067 4.470 -0.000 0.000 0.322 11 S C -0.364 174.365 174.600 0.215 0.000 1.085 11 S CA -0.632 57.725 58.200 0.262 0.000 1.096 11 S CB 1.907 65.308 63.200 0.335 0.000 0.988 11 S HN 0.271 nan 8.310 nan 0.000 0.466 12 V N 4.167 124.207 119.914 0.211 0.000 2.495 12 V HA 0.552 4.671 4.120 -0.000 0.000 0.298 12 V C -1.166 175.044 176.094 0.194 0.000 1.031 12 V CA -0.685 61.721 62.300 0.177 0.000 0.871 12 V CB 1.323 33.196 31.823 0.084 0.000 0.988 12 V HN 0.876 nan 8.190 nan 0.000 0.432 13 Y N 3.369 123.691 120.300 0.037 0.000 2.470 13 Y HA 0.625 5.175 4.550 -0.000 0.000 0.341 13 Y C -0.449 175.448 175.900 -0.005 0.000 1.021 13 Y CA -0.462 57.650 58.100 0.020 0.000 1.025 13 Y CB 2.134 40.622 38.460 0.047 0.000 1.266 13 Y HN 0.672 nan 8.280 nan 0.000 0.448 14 Q N 3.271 122.732 119.800 -0.565 0.000 2.372 14 Q HA 0.718 5.058 4.340 -0.000 0.000 0.273 14 Q C -1.436 174.345 176.000 -0.364 0.000 1.078 14 Q CA -1.194 54.421 55.803 -0.313 0.000 0.806 14 Q CB 2.625 31.203 28.738 -0.266 0.000 1.332 14 Q HN 0.701 nan 8.270 nan 0.000 0.435 15 S N 0.363 116.010 115.700 -0.089 0.000 2.549 15 S HA 0.770 5.240 4.470 -0.000 0.000 0.280 15 S C -2.460 172.138 174.600 -0.004 0.000 1.109 15 S CA -1.160 57.028 58.200 -0.019 0.000 0.905 15 S CB 1.158 64.427 63.200 0.115 0.000 1.081 15 S HN 0.538 nan 8.310 nan 0.000 0.477 16 P HA 0.655 nan 4.420 nan 0.000 0.277 16 P C 0.707 177.988 177.300 -0.033 0.000 1.240 16 P CA -0.031 63.063 63.100 -0.009 0.000 0.798 16 P CB 0.790 32.481 31.700 -0.014 0.000 0.979 17 G N 0.475 109.252 108.800 -0.037 0.000 2.738 17 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.195 17 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.195 17 G C 0.206 175.048 174.900 -0.097 0.000 1.001 17 G CA 0.110 45.176 45.100 -0.057 0.000 0.759 17 G HN 0.589 nan 8.290 nan 0.000 0.494 18 D N 0.238 120.547 120.400 -0.152 0.000 2.811 18 D HA -0.159 4.481 4.640 -0.000 0.000 0.231 18 D C 0.600 176.706 176.300 -0.324 0.000 1.157 18 D CA 1.243 55.143 54.000 -0.167 0.000 0.716 18 D CB -0.970 39.885 40.800 0.091 0.000 1.077 18 D HN 0.650 nan 8.370 nan 0.000 0.428 19 I N 0.665 120.952 120.570 -0.473 0.000 2.436 19 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 19 I C 1.437 177.329 176.117 -0.374 0.000 1.083 19 I CA 0.210 61.316 61.300 -0.325 0.000 1.372 19 I CB 1.194 39.033 38.000 -0.268 0.000 1.408 19 I HN -0.018 nan 8.210 nan 0.000 0.516 20 G N 5.321 114.055 108.800 -0.110 0.000 2.519 20 G HA2 0.598 4.558 3.960 -0.000 0.000 0.307 20 G HA3 0.598 4.558 3.960 -0.000 0.000 0.307 20 G C -1.528 173.426 174.900 0.090 0.000 1.266 20 G CA -0.435 44.705 45.100 0.067 0.000 0.970 20 G HN 0.555 nan 8.290 nan 0.000 0.481 21 Q N 0.047 119.931 119.800 0.140 0.000 2.289 21 Q HA 0.486 4.826 4.340 -0.000 0.000 0.270 21 Q C -2.332 173.817 176.000 0.248 0.000 1.038 21 Q CA -0.850 55.042 55.803 0.149 0.000 0.812 21 Q CB 2.720 31.500 28.738 0.070 0.000 1.300 21 Q HN 0.587 nan 8.270 nan 0.000 0.427 22 Y N 2.315 122.713 120.300 0.164 0.000 2.391 22 Y HA 0.633 5.183 4.550 -0.000 0.000 0.341 22 Y C -1.036 174.989 175.900 0.209 0.000 0.965 22 Y CA -0.004 58.215 58.100 0.199 0.000 1.067 22 Y CB 1.977 40.583 38.460 0.244 0.000 1.199 22 Y HN 0.719 nan 8.280 nan 0.000 0.450 23 T N 1.543 115.857 114.554 -0.400 0.000 2.816 23 T HA 0.648 4.998 4.350 -0.000 0.000 0.299 23 T C -1.725 172.728 174.700 -0.411 0.000 1.230 23 T CA -0.760 61.170 62.100 -0.284 0.000 1.007 23 T CB 1.796 70.544 68.868 -0.201 0.000 1.289 23 T HN 0.299 nan 8.240 nan 0.000 0.508 24 F N 0.442 119.854 119.950 -0.895 0.000 2.556 24 F HA 0.656 5.183 4.527 -0.000 0.000 0.314 24 F C 0.123 175.610 175.800 -0.522 0.000 1.106 24 F CA -0.923 56.554 58.000 -0.872 0.000 0.911 24 F CB 2.330 40.406 39.000 -1.540 0.000 1.190 24 F HN 0.730 nan 8.300 nan 0.000 0.448 25 E N 2.613 122.707 120.200 -0.177 0.000 2.336 25 E HA 0.543 4.893 4.350 -0.000 0.000 0.267 25 E C -1.867 174.813 176.600 0.132 0.000 0.906 25 E CA -0.966 55.437 56.400 0.005 0.000 0.781 25 E CB 3.233 32.950 29.700 0.028 0.000 1.261 25 E HN 0.398 nan 8.360 nan 0.000 0.436 26 F N 1.614 121.600 119.950 0.060 0.000 2.689 26 F HA 0.188 4.715 4.527 -0.000 0.000 0.332 26 F C -1.033 174.842 175.800 0.125 0.000 1.209 26 F CA -0.581 57.470 58.000 0.084 0.000 1.028 26 F CB 1.098 40.167 39.000 0.115 0.000 1.291 26 F HN 0.429 nan 8.300 nan 0.000 0.500 27 D N 4.334 124.498 120.400 -0.393 0.000 2.772 27 D HA -0.151 4.489 4.640 -0.000 0.000 0.233 27 D C 1.173 177.478 176.300 0.008 0.000 1.143 27 D CA 2.109 55.999 54.000 -0.183 0.000 0.700 27 D CB -1.089 39.673 40.800 -0.063 0.000 1.076 27 D HN 1.343 nan 8.370 nan 0.000 0.430 28 G N -1.052 107.774 108.800 0.044 0.000 2.179 28 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 28 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 28 G C -0.029 175.003 174.900 0.219 0.000 0.977 28 G CA 0.433 45.605 45.100 0.119 0.000 0.641 28 G HN 0.496 nan 8.290 nan 0.000 0.533 29 D N 0.173 120.734 120.400 0.268 0.000 2.272 29 D HA 0.421 5.061 4.640 -0.000 0.000 0.247 29 D C -0.033 176.517 176.300 0.416 0.000 0.990 29 D CA -0.444 53.781 54.000 0.376 0.000 0.931 29 D CB 1.337 42.299 40.800 0.271 0.000 1.195 29 D HN 0.337 nan 8.370 nan 0.000 0.477 30 E N 1.583 122.050 120.200 0.445 0.000 2.194 30 E HA 0.116 4.466 4.350 -0.000 0.000 0.284 30 E C 0.670 177.327 176.600 0.096 0.000 1.035 30 E CA -0.332 56.161 56.400 0.155 0.000 0.836 30 E CB 0.809 30.511 29.700 0.004 0.000 1.070 30 E HN 0.379 nan 8.360 nan 0.000 0.401 31 L N 4.965 126.168 121.223 -0.034 0.000 2.023 31 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 31 L C 0.388 177.140 176.870 -0.197 0.000 1.073 31 L CA 0.925 55.742 54.840 -0.037 0.000 0.745 31 L CB -0.096 41.837 42.059 -0.210 0.000 0.900 31 L HN 0.577 nan 8.230 nan 0.000 0.435 32 F N -2.789 116.957 119.950 -0.341 0.000 2.807 32 F HA 0.468 4.995 4.527 -0.000 0.000 0.316 32 F C -1.268 174.374 175.800 -0.264 0.000 1.162 32 F CA -2.060 55.640 58.000 -0.500 0.000 0.910 32 F CB 0.668 38.939 39.000 -1.215 0.000 1.314 32 F HN -0.045 nan 8.300 nan 0.000 0.454 33 Y N -0.481 119.940 120.300 0.203 0.000 2.512 33 Y HA 0.837 5.387 4.550 -0.000 0.000 0.348 33 Y C -1.894 174.150 175.900 0.239 0.000 0.990 33 Y CA -2.107 56.104 58.100 0.184 0.000 1.033 33 Y CB 1.380 39.869 38.460 0.048 0.000 1.259 33 Y HN 0.589 nan 8.280 nan 0.000 0.461 34 V N 3.439 123.616 119.914 0.439 0.000 2.383 34 V HA 0.131 4.251 4.120 -0.000 0.000 0.275 34 V C -0.233 176.073 176.094 0.353 0.000 1.036 34 V CA -0.593 61.874 62.300 0.278 0.000 0.889 34 V CB 1.051 33.085 31.823 0.352 0.000 0.985 34 V HN 0.853 nan 8.190 nan 0.000 0.459 35 D N 4.507 125.055 120.400 0.246 0.000 2.346 35 D HA 0.104 4.743 4.640 -0.000 0.000 0.260 35 D C 1.072 177.477 176.300 0.175 0.000 1.252 35 D CA 0.059 54.236 54.000 0.295 0.000 0.895 35 D CB 1.194 42.132 40.800 0.230 0.000 1.097 35 D HN 0.480 nan 8.370 nan 0.000 0.489 36 L N 2.901 124.226 121.223 0.170 0.000 2.275 36 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 36 L C 1.533 178.453 176.870 0.084 0.000 1.119 36 L CA 0.648 55.560 54.840 0.121 0.000 0.790 36 L CB -0.094 42.042 42.059 0.128 0.000 0.919 36 L HN 0.337 nan 8.230 nan 0.000 0.443 37 D N 0.342 120.791 120.400 0.082 0.000 2.201 37 D HA -0.069 4.571 4.640 -0.000 0.000 0.209 37 D C 1.868 178.198 176.300 0.049 0.000 0.961 37 D CA 0.946 54.982 54.000 0.059 0.000 0.861 37 D CB 0.101 40.933 40.800 0.054 0.000 0.997 37 D HN 0.282 nan 8.370 nan 0.000 0.486 38 K N 0.487 120.922 120.400 0.059 0.000 2.426 38 K HA 0.035 4.355 4.320 -0.000 0.000 0.193 38 K C -0.099 176.518 176.600 0.028 0.000 1.028 38 K CA -0.056 56.257 56.287 0.043 0.000 1.047 38 K CB 0.341 32.873 32.500 0.052 0.000 0.821 38 K HN -0.190 nan 8.250 nan 0.000 0.513 39 K N 1.910 122.330 120.400 0.034 0.000 3.257 39 K HA -0.209 4.111 4.320 -0.000 0.000 0.270 39 K C -0.825 175.770 176.600 -0.009 0.000 0.984 39 K CA 0.727 57.020 56.287 0.010 0.000 0.739 39 K CB -1.320 31.175 32.500 -0.008 0.000 1.351 39 K HN 0.460 nan 8.250 nan 0.000 0.463 40 E N -0.320 119.880 120.200 0.000 0.000 2.292 40 E HA 0.345 4.695 4.350 -0.000 0.000 0.272 40 E C -0.994 175.556 176.600 -0.085 0.000 0.881 40 E CA -0.736 55.643 56.400 -0.034 0.000 0.754 40 E CB 1.322 31.012 29.700 -0.016 0.000 1.201 40 E HN 0.103 nan 8.360 nan 0.000 0.425 41 T N 3.044 117.518 114.554 -0.134 0.000 2.737 41 T HA 0.229 4.578 4.350 -0.000 0.000 0.296 41 T C -0.409 174.126 174.700 -0.275 0.000 0.922 41 T CA -0.299 61.630 62.100 -0.286 0.000 1.079 41 T CB 0.468 69.124 68.868 -0.353 0.000 0.892 41 T HN 0.233 nan 8.240 nan 0.000 0.514 42 V N 4.777 124.412 119.914 -0.465 0.000 2.334 42 V HA 0.307 4.427 4.120 -0.000 0.000 0.281 42 V C -0.458 175.454 176.094 -0.302 0.000 1.016 42 V CA -1.227 60.833 62.300 -0.400 0.000 0.832 42 V CB 0.521 31.887 31.823 -0.761 0.000 0.999 42 V HN 0.833 nan 8.190 nan 0.000 0.439 43 W N 4.387 125.658 121.300 -0.048 0.000 2.287 43 W HA 0.369 5.029 4.660 -0.000 0.000 0.313 43 W C 1.429 177.980 176.519 0.053 0.000 1.267 43 W CA -0.394 57.003 57.345 0.087 0.000 1.201 43 W CB 1.072 30.593 29.460 0.103 0.000 1.196 43 W HN 0.552 nan 8.180 nan 0.000 0.536 44 M N 2.324 122.069 119.600 0.242 0.000 2.175 44 M HA -0.001 4.478 4.480 -0.000 0.000 0.264 44 M C 0.125 176.451 176.300 0.042 0.000 1.063 44 M CA 1.697 57.080 55.300 0.139 0.000 1.119 44 M CB 0.035 32.718 32.600 0.138 0.000 1.377 44 M HN 0.255 nan 8.290 nan 0.000 0.415 45 L N 0.752 122.006 121.223 0.052 0.000 2.276 45 L HA 0.263 4.603 4.340 -0.000 0.000 0.286 45 L C -1.943 174.967 176.870 0.066 0.000 1.024 45 L CA -1.874 52.912 54.840 -0.090 0.000 0.826 45 L CB 0.834 42.594 42.059 -0.500 0.000 1.211 45 L HN -0.048 nan 8.230 nan 0.000 0.422 46 P HA -0.232 nan 4.420 nan 0.000 0.216 46 P C 1.322 178.635 177.300 0.021 0.000 1.150 46 P CA 1.153 64.277 63.100 0.040 0.000 0.843 46 P CB 0.201 31.903 31.700 0.003 0.000 0.787 47 E N -1.201 119.030 120.200 0.053 0.000 2.204 47 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 47 E C 1.611 178.286 176.600 0.124 0.000 0.989 47 E CA 1.191 57.638 56.400 0.079 0.000 0.824 47 E CB -1.152 28.621 29.700 0.121 0.000 0.756 47 E HN 0.203 nan 8.360 nan 0.000 0.477 48 F N 2.076 121.935 119.950 -0.152 0.000 2.259 48 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 48 F C 2.618 177.958 175.800 -0.766 0.000 1.088 48 F CA 1.034 58.862 58.000 -0.287 0.000 1.358 48 F CB -0.931 38.051 39.000 -0.030 0.000 1.040 48 F HN 0.163 nan 8.300 nan 0.000 0.505 49 G N -1.400 107.044 108.800 -0.594 0.000 2.509 49 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 49 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 49 G C 1.505 176.055 174.900 -0.582 0.000 1.124 49 G CA 0.405 44.843 45.100 -1.104 0.000 0.776 49 G HN 0.255 nan 8.290 nan 0.000 0.547 50 Q N -0.684 118.914 119.800 -0.337 0.000 2.424 50 Q HA 0.303 4.643 4.340 -0.000 0.000 0.204 50 Q C 2.278 178.145 176.000 -0.222 0.000 0.933 50 Q CA 0.366 56.039 55.803 -0.217 0.000 0.929 50 Q CB 0.121 28.781 28.738 -0.129 0.000 1.037 50 Q HN 0.526 nan 8.270 nan 0.000 0.511 51 L N -2.016 119.030 121.223 -0.296 0.000 2.575 51 L HA 0.510 4.850 4.340 -0.000 0.000 0.228 51 L C 0.614 177.323 176.870 -0.268 0.000 1.075 51 L CA -0.027 54.659 54.840 -0.256 0.000 0.867 51 L CB 0.238 42.134 42.059 -0.272 0.000 1.097 51 L HN -0.042 nan 8.230 nan 0.000 0.485 52 A N 0.131 122.712 122.820 -0.398 0.000 2.527 52 A HA 0.802 5.122 4.320 -0.000 0.000 0.293 52 A C -0.509 176.923 177.584 -0.254 0.000 1.117 52 A CA -0.215 51.661 52.037 -0.268 0.000 0.723 52 A CB 1.772 20.654 19.000 -0.196 0.000 1.313 52 A HN 0.102 nan 8.150 nan 0.000 0.411 53 S N -0.656 115.086 115.700 0.069 0.000 2.651 53 S HA 0.867 5.337 4.470 -0.000 0.000 0.279 53 S C -1.227 173.581 174.600 0.347 0.000 1.148 53 S CA -0.574 57.745 58.200 0.198 0.000 0.837 53 S CB 1.594 64.821 63.200 0.046 0.000 1.138 53 S HN 1.780 nan 8.310 nan 0.000 0.478 54 F N 1.317 121.266 119.950 -0.001 0.000 2.605 54 F HA 0.413 4.940 4.527 -0.000 0.000 0.320 54 F C -1.376 174.304 175.800 -0.199 0.000 1.159 54 F CA -0.734 57.157 58.000 -0.182 0.000 0.999 54 F CB 1.660 40.289 39.000 -0.618 0.000 1.258 54 F HN 0.765 nan 8.300 nan 0.000 0.464 55 D N 8.481 128.336 120.400 -0.907 0.000 2.348 55 D HA 0.180 4.820 4.640 -0.000 0.000 0.259 55 D C -1.496 174.270 176.300 -0.890 0.000 1.296 55 D CA -1.950 51.634 54.000 -0.694 0.000 0.931 55 D CB 1.404 41.916 40.800 -0.481 0.000 1.067 55 D HN 0.339 nan 8.370 nan 0.000 0.503 56 P HA -0.241 nan 4.420 nan 0.000 0.221 56 P C 1.144 178.297 177.300 -0.246 0.000 1.141 56 P CA 0.861 63.798 63.100 -0.272 0.000 0.794 56 P CB 0.505 32.121 31.700 -0.139 0.000 0.764 57 Q N 1.109 120.738 119.800 -0.285 0.000 2.084 57 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 57 Q C 2.426 178.303 176.000 -0.205 0.000 0.978 57 Q CA 2.392 58.075 55.803 -0.200 0.000 0.844 57 Q CB -1.695 26.941 28.738 -0.171 0.000 0.898 57 Q HN 0.228 nan 8.270 nan 0.000 0.426 58 G N -0.602 108.024 108.800 -0.289 0.000 2.442 58 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 58 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 58 G C 1.371 176.157 174.900 -0.189 0.000 1.141 58 G CA 0.768 45.784 45.100 -0.139 0.000 0.763 58 G HN 0.557 nan 8.290 nan 0.000 0.554 59 G N 0.618 109.225 108.800 -0.322 0.000 2.403 59 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.216 59 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.216 59 G C 1.779 176.417 174.900 -0.437 0.000 1.154 59 G CA 0.575 45.115 45.100 -0.933 0.000 0.784 59 G HN 0.430 nan 8.290 nan 0.000 0.538 60 L N -0.234 120.870 121.223 -0.199 0.000 2.056 60 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 60 L C 2.934 179.758 176.870 -0.077 0.000 1.078 60 L CA 1.211 55.997 54.840 -0.091 0.000 0.749 60 L CB -0.459 41.562 42.059 -0.064 0.000 0.901 60 L HN 0.272 nan 8.230 nan 0.000 0.433 61 Q N 0.429 120.174 119.800 -0.091 0.000 2.050 61 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 61 Q C 2.079 178.061 176.000 -0.029 0.000 0.980 61 Q CA 1.559 57.331 55.803 -0.051 0.000 0.840 61 Q CB -0.018 28.697 28.738 -0.037 0.000 0.898 61 Q HN 0.511 nan 8.270 nan 0.000 0.424 62 N N 0.277 118.949 118.700 -0.046 0.000 2.061 62 N HA -0.181 4.559 4.740 -0.000 0.000 0.193 62 N C 1.780 177.331 175.510 0.070 0.000 1.030 62 N CA 1.408 54.483 53.050 0.042 0.000 0.856 62 N CB -0.093 38.445 38.487 0.085 0.000 1.023 62 N HN 0.290 nan 8.380 nan 0.000 0.424 63 I N 1.257 121.858 120.570 0.052 0.000 2.493 63 I HA -0.139 4.031 4.170 -0.000 0.000 0.254 63 I C 2.423 178.527 176.117 -0.022 0.000 1.160 63 I CA 0.425 61.774 61.300 0.081 0.000 1.445 63 I CB -1.569 36.513 38.000 0.136 0.000 1.086 63 I HN 0.030 nan 8.210 nan 0.000 0.433 64 A N 0.970 123.777 122.820 -0.022 0.000 1.858 64 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 64 A C 2.554 180.112 177.584 -0.044 0.000 1.190 64 A CA 1.890 53.900 52.037 -0.045 0.000 0.617 64 A CB -0.978 18.001 19.000 -0.036 0.000 0.827 64 A HN 0.205 nan 8.150 nan 0.000 0.443 65 V N -0.524 119.385 119.914 -0.008 0.000 2.261 65 V HA -0.240 3.879 4.120 -0.000 0.000 0.246 65 V C 2.542 178.653 176.094 0.028 0.000 1.047 65 V CA 1.991 64.310 62.300 0.032 0.000 1.015 65 V CB -0.940 30.911 31.823 0.046 0.000 0.642 65 V HN 0.341 nan 8.190 nan 0.000 0.446 66 V N -0.012 119.904 119.914 0.002 0.000 2.380 66 V HA -0.348 3.772 4.120 -0.000 0.000 0.251 66 V C 2.510 178.500 176.094 -0.172 0.000 1.063 66 V CA 2.565 64.852 62.300 -0.021 0.000 1.055 66 V CB -0.610 31.246 31.823 0.056 0.000 0.657 66 V HN 0.597 nan 8.190 nan 0.000 0.455 67 K N -0.898 119.277 120.400 -0.375 0.000 2.097 67 K HA -0.245 4.075 4.320 -0.000 0.000 0.205 67 K C 2.179 178.620 176.600 -0.264 0.000 1.050 67 K CA 1.837 57.689 56.287 -0.724 0.000 0.938 67 K CB -0.217 31.782 32.500 -0.835 0.000 0.718 67 K HN 0.673 nan 8.250 nan 0.000 0.442 68 H N 1.092 120.044 119.070 -0.198 0.000 2.270 68 H HA -0.058 4.497 4.556 -0.000 0.000 0.299 68 H C 1.726 177.012 175.328 -0.071 0.000 1.077 68 H CA 2.374 58.360 56.048 -0.104 0.000 1.294 68 H CB -0.291 29.429 29.762 -0.070 0.000 1.371 68 H HN 0.248 nan 8.280 nan 0.000 0.491 69 N N 0.407 119.023 118.700 -0.141 0.000 2.060 69 N HA -0.175 4.565 4.740 -0.000 0.000 0.195 69 N C 2.038 177.464 175.510 -0.141 0.000 1.028 69 N CA 1.389 54.340 53.050 -0.166 0.000 0.861 69 N CB -0.772 37.689 38.487 -0.043 0.000 1.029 69 N HN 0.370 nan 8.380 nan 0.000 0.428 70 L N 0.842 122.013 121.223 -0.086 0.000 1.989 70 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 70 L C 2.078 178.921 176.870 -0.044 0.000 1.071 70 L CA 2.208 57.033 54.840 -0.025 0.000 0.749 70 L CB -1.394 40.697 42.059 0.053 0.000 0.890 70 L HN 0.219 nan 8.230 nan 0.000 0.431 71 G N -0.948 107.806 108.800 -0.077 0.000 2.469 71 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 71 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 71 G C 1.544 176.385 174.900 -0.098 0.000 1.136 71 G CA 1.301 46.362 45.100 -0.064 0.000 0.759 71 G HN 0.388 nan 8.290 nan 0.000 0.562 72 V N 0.788 120.589 119.914 -0.187 0.000 2.244 72 V HA -0.110 4.010 4.120 -0.000 0.000 0.244 72 V C 2.911 178.953 176.094 -0.087 0.000 1.042 72 V CA 1.568 63.769 62.300 -0.166 0.000 1.006 72 V CB -0.541 31.135 31.823 -0.244 0.000 0.641 72 V HN 0.345 nan 8.190 nan 0.000 0.446 73 L N -0.068 121.112 121.223 -0.073 0.000 2.042 73 L HA -0.219 4.120 4.340 -0.000 0.000 0.210 73 L C 2.716 179.576 176.870 -0.017 0.000 1.076 73 L CA 2.185 57.004 54.840 -0.036 0.000 0.749 73 L CB -0.801 41.243 42.059 -0.024 0.000 0.893 73 L HN 0.434 nan 8.230 nan 0.000 0.432 74 T N -0.768 113.780 114.554 -0.011 0.000 2.977 74 T HA -0.166 4.184 4.350 -0.000 0.000 0.271 74 T C 1.703 176.402 174.700 -0.002 0.000 1.105 74 T CA 1.434 63.537 62.100 0.005 0.000 1.116 74 T CB 0.032 68.910 68.868 0.017 0.000 0.878 74 T HN 0.350 nan 8.240 nan 0.000 0.509 75 K N -0.467 119.925 120.400 -0.013 0.000 2.365 75 K HA 0.260 4.580 4.320 -0.000 0.000 0.195 75 K C 2.355 178.947 176.600 -0.013 0.000 1.079 75 K CA -0.098 56.182 56.287 -0.012 0.000 0.979 75 K CB 0.130 32.620 32.500 -0.016 0.000 0.929 75 K HN 0.072 nan 8.250 nan 0.000 0.523 76 R N 1.728 122.217 120.500 -0.019 0.000 2.276 76 R HA 0.011 4.351 4.340 -0.000 0.000 0.203 76 R C 0.049 176.344 176.300 -0.009 0.000 1.017 76 R CA 0.634 56.725 56.100 -0.016 0.000 1.010 76 R CB 0.318 30.604 30.300 -0.023 0.000 0.900 76 R HN 0.140 nan 8.270 nan 0.000 0.469 77 S N -0.147 115.549 115.700 -0.006 0.000 2.671 77 S HA 0.259 4.729 4.470 -0.000 0.000 0.299 77 S C -0.264 174.337 174.600 0.002 0.000 1.116 77 S CA -0.972 57.227 58.200 -0.002 0.000 0.912 77 S CB 1.532 64.731 63.200 -0.000 0.000 1.130 77 S HN 0.311 nan 8.310 nan 0.000 0.501 78 N N -0.255 118.447 118.700 0.003 0.000 2.235 78 N HA 0.164 4.904 4.740 -0.000 0.000 0.231 78 N C -0.616 174.899 175.510 0.008 0.000 1.177 78 N CA -0.431 52.622 53.050 0.005 0.000 0.874 78 N CB -0.005 38.484 38.487 0.003 0.000 1.097 78 N HN 0.404 nan 8.380 nan 0.000 0.518 79 S N 0.689 116.395 115.700 0.010 0.000 2.558 79 S HA -0.007 4.463 4.470 -0.000 0.000 0.293 79 S C 0.449 175.062 174.600 0.022 0.000 1.292 79 S CA 0.064 58.273 58.200 0.015 0.000 1.063 79 S CB 0.540 63.751 63.200 0.018 0.000 0.831 79 S HN 0.408 nan 8.310 nan 0.000 0.499 80 T N 3.734 118.302 114.554 0.023 0.000 2.869 80 T HA 0.328 4.678 4.350 -0.000 0.000 0.295 80 T C -2.366 172.363 174.700 0.047 0.000 0.987 80 T CA -1.783 60.334 62.100 0.029 0.000 1.109 80 T CB -0.127 68.755 68.868 0.024 0.000 0.932 80 T HN 0.283 nan 8.240 nan 0.000 0.518 81 P HA 0.295 nan 4.420 nan 0.000 0.264 81 P C -0.741 176.632 177.300 0.122 0.000 1.193 81 P CA -0.264 62.891 63.100 0.091 0.000 0.763 81 P CB 0.213 31.955 31.700 0.070 0.000 0.810 82 A N 3.366 126.298 122.820 0.186 0.000 2.507 82 A HA 0.207 4.527 4.320 -0.000 0.000 0.235 82 A C 0.560 178.298 177.584 0.257 0.000 1.070 82 A CA 0.127 52.278 52.037 0.190 0.000 0.768 82 A CB -0.354 18.748 19.000 0.171 0.000 1.011 82 A HN 0.559 nan 8.150 nan 0.000 0.502 83 T N 2.655 117.314 114.554 0.175 0.000 2.930 83 T HA 0.077 4.426 4.350 -0.000 0.000 0.306 83 T C 0.440 175.325 174.700 0.308 0.000 1.045 83 T CA -0.038 62.174 62.100 0.186 0.000 1.134 83 T CB -0.072 68.864 68.868 0.113 0.000 0.961 83 T HN 0.598 nan 8.240 nan 0.000 0.545 84 N N 3.995 122.859 118.700 0.273 0.000 2.416 84 N HA 0.059 4.799 4.740 -0.000 0.000 0.265 84 N C 0.276 175.973 175.510 0.312 0.000 1.195 84 N CA 0.021 53.273 53.050 0.336 0.000 0.943 84 N CB 0.407 39.050 38.487 0.260 0.000 1.115 84 N HN 0.511 nan 8.380 nan 0.000 0.481 85 E N 0.653 121.074 120.200 0.368 0.000 2.373 85 E HA 0.299 4.649 4.350 -0.000 0.000 0.263 85 E C -0.207 176.512 176.600 0.198 0.000 1.073 85 E CA -0.464 56.074 56.400 0.230 0.000 0.894 85 E CB 1.116 30.935 29.700 0.199 0.000 1.008 85 E HN 0.497 nan 8.360 nan 0.000 0.420 86 A N 3.807 126.697 122.820 0.117 0.000 2.276 86 A HA 0.475 4.795 4.320 -0.000 0.000 0.300 86 A C -2.242 175.342 177.584 -0.001 0.000 1.235 86 A CA -1.445 50.644 52.037 0.088 0.000 0.867 86 A CB 0.176 19.221 19.000 0.074 0.000 1.137 86 A HN 0.246 nan 8.150 nan 0.000 0.527 87 P HA 0.259 nan 4.420 nan 0.000 0.272 87 P C -0.860 176.401 177.300 -0.065 0.000 1.230 87 P CA -0.038 62.981 63.100 -0.134 0.000 0.788 87 P CB 0.522 32.083 31.700 -0.231 0.000 0.949 88 Q N 0.669 120.431 119.800 -0.064 0.000 2.321 88 Q HA 0.742 5.082 4.340 -0.000 0.000 0.270 88 Q C -1.138 174.840 176.000 -0.036 0.000 1.032 88 Q CA -0.955 54.834 55.803 -0.024 0.000 0.784 88 Q CB 2.538 31.282 28.738 0.009 0.000 1.264 88 Q HN 0.393 nan 8.270 nan 0.000 0.448 89 A N 1.853 124.664 122.820 -0.015 0.000 2.355 89 A HA 0.883 5.203 4.320 -0.000 0.000 0.324 89 A C -0.640 176.991 177.584 0.078 0.000 1.117 89 A CA -0.503 51.527 52.037 -0.012 0.000 0.785 89 A CB 1.598 20.549 19.000 -0.082 0.000 1.254 89 A HN 0.590 nan 8.150 nan 0.000 0.453 90 T N 0.909 115.559 114.554 0.160 0.000 2.916 90 T HA 0.558 4.908 4.350 -0.000 0.000 0.298 90 T C -0.953 173.886 174.700 0.232 0.000 1.031 90 T CA -0.377 61.862 62.100 0.232 0.000 0.993 90 T CB 1.506 70.564 68.868 0.316 0.000 1.045 90 T HN 0.530 nan 8.240 nan 0.000 0.454 91 V N 4.462 124.502 119.914 0.209 0.000 2.495 91 V HA 0.857 4.977 4.120 -0.000 0.000 0.298 91 V C -0.909 175.294 176.094 0.183 0.000 1.031 91 V CA -0.841 61.504 62.300 0.075 0.000 0.871 91 V CB 0.872 32.727 31.823 0.053 0.000 0.988 91 V HN 0.905 nan 8.190 nan 0.000 0.432 92 F N 4.008 123.894 119.950 -0.107 0.000 2.654 92 F HA 0.866 5.393 4.527 -0.000 0.000 0.308 92 F C -3.167 172.506 175.800 -0.210 0.000 1.108 92 F CA -2.643 55.296 58.000 -0.103 0.000 0.957 92 F CB 1.723 40.721 39.000 -0.003 0.000 1.309 92 F HN 0.296 nan 8.300 nan 0.000 0.446 93 P HA 0.192 nan 4.420 nan 0.000 0.284 93 P C -0.266 177.106 177.300 0.119 0.000 1.253 93 P CA -0.403 62.659 63.100 -0.062 0.000 0.800 93 P CB 2.526 34.258 31.700 0.053 0.000 0.961 94 K N 1.794 122.229 120.400 0.059 0.000 2.057 94 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 94 K C 0.379 177.041 176.600 0.104 0.000 1.049 94 K CA 1.181 57.537 56.287 0.115 0.000 0.931 94 K CB 0.072 32.617 32.500 0.075 0.000 0.714 94 K HN 0.417 nan 8.250 nan 0.000 0.440 95 S N 0.594 116.335 115.700 0.069 0.000 2.638 95 S HA 0.428 4.898 4.470 -0.000 0.000 0.302 95 S C -2.731 171.912 174.600 0.071 0.000 1.096 95 S CA -1.418 56.813 58.200 0.052 0.000 0.953 95 S CB 1.905 65.111 63.200 0.010 0.000 1.107 95 S HN 0.005 nan 8.310 nan 0.000 0.503 96 P HA 0.123 nan 4.420 nan 0.000 0.263 96 P C -0.851 176.496 177.300 0.079 0.000 1.195 96 P CA -0.139 63.009 63.100 0.080 0.000 0.762 96 P CB 0.195 31.927 31.700 0.054 0.000 0.799 97 V N 5.683 125.678 119.914 0.134 0.000 2.673 97 V HA 0.033 4.153 4.120 -0.000 0.000 0.303 97 V C 0.601 176.744 176.094 0.080 0.000 1.046 97 V CA 0.700 63.085 62.300 0.142 0.000 1.126 97 V CB -0.254 31.749 31.823 0.300 0.000 0.934 97 V HN 0.370 nan 8.190 nan 0.000 0.487 98 L N 5.430 126.673 121.223 0.033 0.000 2.528 98 L HA 0.354 4.694 4.340 -0.000 0.000 0.267 98 L C -0.653 176.218 176.870 0.001 0.000 0.961 98 L CA -0.807 54.043 54.840 0.016 0.000 0.866 98 L CB 1.806 43.862 42.059 -0.005 0.000 1.248 98 L HN 0.374 nan 8.230 nan 0.000 0.404 99 L N 3.496 124.734 121.223 0.026 0.000 2.640 99 L HA -0.007 4.333 4.340 -0.000 0.000 0.280 99 L C 1.481 178.350 176.870 -0.000 0.000 1.229 99 L CA 1.875 56.732 54.840 0.028 0.000 0.919 99 L CB -0.212 41.871 42.059 0.040 0.000 1.168 99 L HN 1.040 nan 8.230 nan 0.000 0.496 100 G N 2.883 111.677 108.800 -0.011 0.000 2.184 100 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.264 100 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.264 100 G C 0.391 175.256 174.900 -0.059 0.000 0.975 100 G CA -0.141 44.944 45.100 -0.025 0.000 0.642 100 G HN 0.557 nan 8.290 nan 0.000 0.536 101 Q N 0.631 120.379 119.800 -0.088 0.000 2.290 101 Q HA 0.440 4.780 4.340 -0.000 0.000 0.259 101 Q C -2.434 173.452 176.000 -0.189 0.000 0.941 101 Q CA -2.100 53.638 55.803 -0.107 0.000 0.912 101 Q CB 1.477 30.166 28.738 -0.083 0.000 1.244 101 Q HN 0.190 nan 8.270 nan 0.000 0.441 102 P HA -0.019 nan 4.420 nan 0.000 0.264 102 P C -0.157 176.966 177.300 -0.295 0.000 1.183 102 P CA 0.465 63.425 63.100 -0.234 0.000 0.763 102 P CB 0.659 32.273 31.700 -0.143 0.000 0.807 103 N N 0.976 119.395 118.700 -0.469 0.000 3.316 103 N HA 0.468 5.208 4.740 -0.000 0.000 0.300 103 N C -1.488 173.887 175.510 -0.225 0.000 1.567 103 N CA -0.389 52.422 53.050 -0.400 0.000 0.821 103 N CB 1.739 39.881 38.487 -0.576 0.000 1.748 103 N HN 0.097 nan 8.380 nan 0.000 0.603 104 T N 1.041 115.605 114.554 0.017 0.000 2.937 104 T HA 0.442 4.792 4.350 -0.000 0.000 0.297 104 T C -0.439 174.277 174.700 0.028 0.000 0.991 104 T CA -0.466 61.692 62.100 0.096 0.000 0.990 104 T CB 0.860 69.746 68.868 0.030 0.000 0.991 104 T HN 0.225 nan 8.240 nan 0.000 0.440 105 L N 3.985 125.007 121.223 -0.335 0.000 2.305 105 L HA 0.546 4.886 4.340 -0.000 0.000 0.281 105 L C -0.396 176.203 176.870 -0.451 0.000 1.085 105 L CA -0.636 53.749 54.840 -0.757 0.000 0.813 105 L CB 0.769 41.943 42.059 -1.475 0.000 1.157 105 L HN 0.552 nan 8.230 nan 0.000 0.436 106 I N 3.190 123.488 120.570 -0.453 0.000 2.378 106 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 106 I C -0.382 175.488 176.117 -0.412 0.000 0.992 106 I CA -0.338 60.670 61.300 -0.486 0.000 1.154 106 I CB 1.901 39.392 38.000 -0.849 0.000 1.315 106 I HN 0.537 nan 8.210 nan 0.000 0.448 107 c N 7.811 126.297 118.600 -0.190 0.000 2.225 107 c HA 0.427 4.997 4.570 -0.000 0.000 0.323 107 c C -0.269 173.713 174.090 -0.179 0.000 1.164 107 c CA -0.689 55.482 56.329 -0.264 0.000 1.565 107 c CB -0.800 41.348 42.510 -0.603 0.000 2.124 107 c HN 0.622 nan 8.230 nan 0.000 0.461 108 F N 6.611 126.457 119.950 -0.173 0.000 2.404 108 F HA 0.617 5.144 4.527 -0.000 0.000 0.358 108 F C -0.371 175.403 175.800 -0.044 0.000 1.120 108 F CA -0.265 57.704 58.000 -0.052 0.000 1.144 108 F CB 0.937 40.020 39.000 0.137 0.000 1.133 108 F HN 0.353 nan 8.300 nan 0.000 0.495 109 V N 6.705 126.270 119.914 -0.583 0.000 2.378 109 V HA 0.304 4.424 4.120 -0.000 0.000 0.288 109 V C -0.393 175.369 176.094 -0.553 0.000 1.016 109 V CA -0.637 61.395 62.300 -0.447 0.000 0.840 109 V CB 1.217 32.877 31.823 -0.271 0.000 0.994 109 V HN 0.704 nan 8.190 nan 0.000 0.431 110 D N 3.112 123.255 120.400 -0.428 0.000 2.506 110 D HA 0.304 4.944 4.640 -0.000 0.000 0.254 110 D C 0.445 176.697 176.300 -0.079 0.000 1.089 110 D CA -0.590 53.266 54.000 -0.241 0.000 1.050 110 D CB 1.419 42.136 40.800 -0.137 0.000 1.221 110 D HN 0.572 nan 8.370 nan 0.000 0.589 111 N N 0.195 118.896 118.700 0.002 0.000 2.714 111 N HA -0.194 4.546 4.740 -0.000 0.000 0.253 111 N C -1.123 174.390 175.510 0.005 0.000 1.024 111 N CA 0.356 53.420 53.050 0.024 0.000 0.726 111 N CB -1.361 37.132 38.487 0.010 0.000 0.908 111 N HN 0.327 nan 8.380 nan 0.000 0.542 112 I N 0.947 121.544 120.570 0.044 0.000 2.315 112 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 112 I C -0.219 175.999 176.117 0.168 0.000 1.006 112 I CA -0.558 60.704 61.300 -0.063 0.000 1.265 112 I CB 0.567 38.565 38.000 -0.003 0.000 1.387 112 I HN 0.197 nan 8.210 nan 0.000 0.475 113 F N 9.586 129.500 119.950 -0.061 0.000 2.651 113 F HA 0.380 4.907 4.527 -0.000 0.000 0.327 113 F C -2.701 173.261 175.800 0.271 0.000 1.133 113 F CA -1.301 56.775 58.000 0.126 0.000 1.076 113 F CB 1.909 41.003 39.000 0.156 0.000 1.315 113 F HN 0.198 nan 8.300 nan 0.000 0.499 114 P HA 0.230 nan 4.420 nan 0.000 0.274 114 P C -2.740 174.159 177.300 -0.667 0.000 1.246 114 P CA -1.521 60.944 63.100 -1.058 0.000 0.795 114 P CB 0.560 31.787 31.700 -0.787 0.000 1.006 115 P HA 0.084 nan 4.420 nan 0.000 0.241 115 P C -0.755 175.801 177.300 -1.238 0.000 1.760 115 P CA 0.265 62.406 63.100 -1.598 0.000 1.081 115 P CB -0.305 29.899 31.700 -2.492 0.000 1.975 116 V N 5.035 124.527 119.914 -0.704 0.000 2.610 116 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 116 V C -0.083 175.806 176.094 -0.341 0.000 1.067 116 V CA -0.568 61.404 62.300 -0.546 0.000 0.894 116 V CB 2.390 33.614 31.823 -0.999 0.000 1.015 116 V HN 0.342 nan 8.190 nan 0.000 0.432 117 I N 3.602 124.118 120.570 -0.090 0.000 2.947 117 I HA 0.531 4.701 4.170 -0.000 0.000 0.301 117 I C -1.769 174.302 176.117 -0.077 0.000 1.453 117 I CA -0.503 60.769 61.300 -0.047 0.000 0.984 117 I CB 2.881 40.914 38.000 0.054 0.000 1.333 117 I HN 0.552 nan 8.210 nan 0.000 0.475 118 N N 6.479 125.129 118.700 -0.084 0.000 2.442 118 N HA 0.546 5.286 4.740 -0.000 0.000 0.274 118 N C -1.362 174.076 175.510 -0.120 0.000 1.002 118 N CA -0.219 52.775 53.050 -0.093 0.000 0.910 118 N CB 2.140 40.587 38.487 -0.066 0.000 1.244 118 N HN 0.383 nan 8.380 nan 0.000 0.492 119 I N 1.811 122.284 120.570 -0.161 0.000 2.382 119 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 119 I C 0.274 176.256 176.117 -0.226 0.000 1.002 119 I CA -0.495 60.666 61.300 -0.232 0.000 1.135 119 I CB 1.501 39.330 38.000 -0.285 0.000 1.288 119 I HN 0.374 nan 8.210 nan 0.000 0.448 120 T N 0.360 114.771 114.554 -0.239 0.000 2.916 120 T HA 0.595 4.945 4.350 -0.000 0.000 0.292 120 T C -1.175 173.394 174.700 -0.218 0.000 1.064 120 T CA -0.828 61.188 62.100 -0.140 0.000 1.011 120 T CB 1.631 70.477 68.868 -0.036 0.000 1.152 120 T HN 0.375 nan 8.240 nan 0.000 0.510 121 W N 0.401 121.694 121.300 -0.011 0.000 2.627 121 W HA 0.749 5.409 4.660 -0.000 0.000 0.339 121 W C -0.864 175.681 176.519 0.043 0.000 1.058 121 W CA -1.030 56.322 57.345 0.012 0.000 1.223 121 W CB 1.695 31.160 29.460 0.008 0.000 1.389 121 W HN 0.509 nan 8.180 nan 0.000 0.541 122 L N 3.095 124.534 121.223 0.359 0.000 2.409 122 L HA 0.521 4.861 4.340 -0.000 0.000 0.272 122 L C -0.259 176.738 176.870 0.212 0.000 0.980 122 L CA -1.079 53.893 54.840 0.220 0.000 0.826 122 L CB 2.034 44.171 42.059 0.130 0.000 1.268 122 L HN 0.358 nan 8.230 nan 0.000 0.407 123 R N 4.279 124.840 120.500 0.102 0.000 2.288 123 R HA 0.311 4.651 4.340 -0.000 0.000 0.326 123 R C -0.544 175.686 176.300 -0.117 0.000 0.959 123 R CA -0.342 55.683 56.100 -0.126 0.000 0.834 123 R CB 0.506 30.761 30.300 -0.076 0.000 1.157 123 R HN 0.741 nan 8.270 nan 0.000 0.470 124 N N 2.862 121.471 118.700 -0.152 0.000 2.746 124 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 124 N C -1.019 174.480 175.510 -0.019 0.000 1.055 124 N CA 1.426 54.431 53.050 -0.075 0.000 0.699 124 N CB -1.118 37.325 38.487 -0.073 0.000 0.919 124 N HN 0.820 nan 8.380 nan 0.000 0.548 125 S N -1.630 114.074 115.700 0.006 0.000 3.614 125 S HA -0.254 4.216 4.470 -0.000 0.000 0.360 125 S C 0.212 174.827 174.600 0.026 0.000 1.023 125 S CA 1.680 59.895 58.200 0.024 0.000 1.114 125 S CB -0.701 62.508 63.200 0.016 0.000 0.907 125 S HN 0.757 nan 8.310 nan 0.000 0.470 126 K N 0.426 120.847 120.400 0.036 0.000 2.553 126 K HA 0.413 4.733 4.320 -0.000 0.000 0.250 126 K C -0.313 176.326 176.600 0.066 0.000 0.953 126 K CA -0.373 55.938 56.287 0.041 0.000 0.800 126 K CB 1.707 34.225 32.500 0.029 0.000 1.243 126 K HN 0.068 nan 8.250 nan 0.000 0.435 127 S N 2.262 118.002 115.700 0.066 0.000 2.546 127 S HA 0.068 4.537 4.470 -0.000 0.000 0.290 127 S C -0.269 174.390 174.600 0.098 0.000 1.262 127 S CA -0.312 57.939 58.200 0.086 0.000 1.083 127 S CB 0.117 63.356 63.200 0.064 0.000 0.859 127 S HN 0.331 nan 8.310 nan 0.000 0.495 128 V N 5.630 125.628 119.914 0.140 0.000 2.383 128 V HA 0.419 4.539 4.120 -0.000 0.000 0.275 128 V C 0.945 177.110 176.094 0.118 0.000 1.036 128 V CA 0.063 62.441 62.300 0.130 0.000 0.889 128 V CB 0.927 32.845 31.823 0.158 0.000 0.985 128 V HN 1.032 nan 8.190 nan 0.000 0.459 129 A N 3.581 126.452 122.820 0.085 0.000 1.973 129 A HA 0.177 4.497 4.320 -0.000 0.000 0.210 129 A C 0.788 178.413 177.584 0.069 0.000 1.200 129 A CA 0.275 52.357 52.037 0.075 0.000 0.707 129 A CB 0.052 19.087 19.000 0.058 0.000 0.862 129 A HN 0.721 nan 8.150 nan 0.000 0.461 130 D N -0.796 119.638 120.400 0.057 0.000 2.312 130 D HA 0.417 5.057 4.640 -0.000 0.000 0.248 130 D C 0.774 177.095 176.300 0.035 0.000 1.086 130 D CA 0.759 54.787 54.000 0.047 0.000 0.948 130 D CB 0.873 41.696 40.800 0.039 0.000 1.162 130 D HN 0.484 nan 8.370 nan 0.000 0.446 131 G N 0.037 108.857 108.800 0.033 0.000 2.249 131 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.273 131 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.273 131 G C -0.172 174.733 174.900 0.007 0.000 1.036 131 G CA 0.017 45.126 45.100 0.014 0.000 0.824 131 G HN 0.378 nan 8.290 nan 0.000 0.504 132 V N 0.168 120.123 119.914 0.069 0.000 2.540 132 V HA 0.719 4.838 4.120 -0.000 0.000 0.302 132 V C -0.415 175.815 176.094 0.228 0.000 1.035 132 V CA -1.060 61.311 62.300 0.120 0.000 0.873 132 V CB 1.893 33.809 31.823 0.156 0.000 0.992 132 V HN 0.424 nan 8.190 nan 0.000 0.428 133 Y N 3.270 123.677 120.300 0.178 0.000 2.512 133 Y HA 0.677 5.227 4.550 -0.000 0.000 0.348 133 Y C -0.405 175.677 175.900 0.302 0.000 0.990 133 Y CA -0.692 57.525 58.100 0.196 0.000 1.033 133 Y CB 2.054 40.595 38.460 0.136 0.000 1.259 133 Y HN 0.671 nan 8.280 nan 0.000 0.461 134 E N 2.251 121.899 120.200 -0.919 0.000 2.288 134 E HA 0.383 4.733 4.350 -0.000 0.000 0.268 134 E C -0.985 175.106 176.600 -0.849 0.000 0.885 134 E CA -0.829 55.198 56.400 -0.621 0.000 0.767 134 E CB 2.018 31.473 29.700 -0.410 0.000 1.220 134 E HN 0.779 nan 8.360 nan 0.000 0.427 135 T N -0.744 113.640 114.554 -0.284 0.000 2.897 135 T HA 0.461 4.811 4.350 -0.000 0.000 0.278 135 T C 0.519 175.026 174.700 -0.322 0.000 0.981 135 T CA -0.660 61.393 62.100 -0.079 0.000 0.973 135 T CB 1.400 70.492 68.868 0.373 0.000 1.092 135 T HN 0.216 nan 8.240 nan 0.000 0.543 136 S N -0.333 115.140 115.700 -0.378 0.000 2.641 136 S HA 0.460 4.930 4.470 -0.000 0.000 0.261 136 S C -0.412 173.867 174.600 -0.534 0.000 1.257 136 S CA -0.579 57.314 58.200 -0.511 0.000 0.983 136 S CB -0.184 62.770 63.200 -0.408 0.000 0.990 136 S HN 0.531 nan 8.310 nan 0.000 0.572 137 F N 1.633 121.400 119.950 -0.306 0.000 2.471 137 F HA 0.314 4.841 4.527 -0.000 0.000 0.365 137 F C 0.021 175.738 175.800 -0.138 0.000 1.095 137 F CA -0.247 57.644 58.000 -0.181 0.000 1.174 137 F CB -0.318 38.506 39.000 -0.292 0.000 1.105 137 F HN 0.286 nan 8.300 nan 0.000 0.535 138 F N 2.820 122.766 119.950 -0.007 0.000 2.384 138 F HA 0.418 4.945 4.527 -0.000 0.000 0.338 138 F C 0.392 176.160 175.800 -0.054 0.000 1.103 138 F CA -0.968 56.928 58.000 -0.175 0.000 1.157 138 F CB 0.741 39.338 39.000 -0.672 0.000 1.167 138 F HN 0.242 nan 8.300 nan 0.000 0.529 139 V N 0.901 120.905 119.914 0.151 0.000 2.834 139 V HA 0.471 4.591 4.120 -0.000 0.000 0.301 139 V C -0.339 175.735 176.094 -0.032 0.000 1.066 139 V CA -0.797 61.477 62.300 -0.043 0.000 1.052 139 V CB 1.039 32.842 31.823 -0.035 0.000 1.021 139 V HN 0.696 nan 8.190 nan 0.000 0.480 140 N N 2.281 120.887 118.700 -0.156 0.000 2.362 140 N HA 0.480 5.220 4.740 -0.000 0.000 0.299 140 N C 0.842 176.209 175.510 -0.237 0.000 1.170 140 N CA -0.858 52.142 53.050 -0.084 0.000 0.825 140 N CB 1.873 40.333 38.487 -0.045 0.000 1.299 140 N HN 0.560 nan 8.380 nan 0.000 0.502 141 R N 0.555 120.925 120.500 -0.218 0.000 2.127 141 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 141 R C 0.410 176.342 176.300 -0.613 0.000 1.134 141 R CA 1.224 57.114 56.100 -0.351 0.000 0.975 141 R CB -0.431 29.740 30.300 -0.216 0.000 0.865 141 R HN 0.669 nan 8.270 nan 0.000 0.447 142 D N -1.281 118.853 120.400 -0.443 0.000 2.336 142 D HA -0.102 4.538 4.640 -0.000 0.000 0.228 142 D C -0.307 175.766 176.300 -0.378 0.000 1.120 142 D CA -0.478 53.269 54.000 -0.422 0.000 0.839 142 D CB -0.262 40.410 40.800 -0.213 0.000 0.932 142 D HN 0.135 nan 8.370 nan 0.000 0.509 143 Y N -0.405 119.768 120.300 -0.212 0.000 4.604 143 Y HA -0.302 4.248 4.550 -0.000 0.000 0.230 143 Y C 0.945 176.617 175.900 -0.379 0.000 1.066 143 Y CA 0.380 58.297 58.100 -0.305 0.000 1.990 143 Y CB -2.700 35.640 38.460 -0.200 0.000 1.619 143 Y HN 0.323 nan 8.280 nan 0.000 0.649 144 S N -1.023 114.553 115.700 -0.207 0.000 2.719 144 S HA 0.915 5.385 4.470 -0.000 0.000 0.285 144 S C -0.377 174.089 174.600 -0.224 0.000 1.137 144 S CA -0.563 57.653 58.200 0.026 0.000 1.012 144 S CB 2.076 65.323 63.200 0.079 0.000 1.134 144 S HN 0.088 nan 8.310 nan 0.000 0.544 145 F N -0.346 119.685 119.950 0.133 0.000 2.640 145 F HA 0.595 5.122 4.527 -0.000 0.000 0.324 145 F C 0.397 176.283 175.800 0.143 0.000 1.077 145 F CA -0.749 57.323 58.000 0.120 0.000 0.965 145 F CB 1.604 40.659 39.000 0.091 0.000 1.351 145 F HN 0.888 nan 8.300 nan 0.000 0.487 146 H N -0.002 119.271 119.070 0.338 0.000 2.946 146 H HA 0.716 5.272 4.556 -0.000 0.000 0.365 146 H C -1.851 173.585 175.328 0.180 0.000 1.197 146 H CA -1.063 55.028 56.048 0.072 0.000 1.131 146 H CB 2.879 32.546 29.762 -0.159 0.000 1.849 146 H HN 0.677 nan 8.280 nan 0.000 0.555 147 K N 2.006 122.466 120.400 0.099 0.000 2.562 147 K HA 0.392 4.712 4.320 -0.000 0.000 0.267 147 K C -2.108 174.464 176.600 -0.047 0.000 0.938 147 K CA -0.671 55.641 56.287 0.042 0.000 0.840 147 K CB 2.386 34.738 32.500 -0.247 0.000 1.390 147 K HN 0.426 nan 8.250 nan 0.000 0.428 148 L N 1.202 122.440 121.223 0.024 0.000 2.333 148 L HA 0.568 4.907 4.340 -0.000 0.000 0.269 148 L C -0.203 176.502 176.870 -0.276 0.000 1.010 148 L CA -0.528 54.230 54.840 -0.137 0.000 0.818 148 L CB 1.837 43.834 42.059 -0.103 0.000 1.306 148 L HN 0.628 nan 8.230 nan 0.000 0.430 149 S N 0.301 115.771 115.700 -0.383 0.000 2.542 149 S HA 0.804 5.274 4.470 -0.000 0.000 0.293 149 S C -1.615 172.887 174.600 -0.163 0.000 1.089 149 S CA -0.372 57.730 58.200 -0.163 0.000 0.961 149 S CB 0.697 63.853 63.200 -0.074 0.000 1.062 149 S HN 0.335 nan 8.310 nan 0.000 0.483 150 Y N 2.321 122.818 120.300 0.328 0.000 2.425 150 Y HA 0.669 5.219 4.550 -0.000 0.000 0.344 150 Y C -0.544 175.258 175.900 -0.163 0.000 0.969 150 Y CA -0.988 57.189 58.100 0.129 0.000 1.052 150 Y CB 1.681 40.208 38.460 0.112 0.000 1.215 150 Y HN 0.535 nan 8.280 nan 0.000 0.451 151 L N 2.842 123.723 121.223 -0.571 0.000 2.343 151 L HA 0.597 4.936 4.340 -0.000 0.000 0.278 151 L C -0.443 176.165 176.870 -0.437 0.000 0.996 151 L CA -0.189 54.118 54.840 -0.888 0.000 0.831 151 L CB 1.452 42.311 42.059 -2.001 0.000 1.232 151 L HN 0.636 nan 8.230 nan 0.000 0.413 152 T N 6.254 120.698 114.554 -0.184 0.000 2.870 152 T HA 0.508 4.857 4.350 -0.000 0.000 0.300 152 T C -0.510 174.212 174.700 0.037 0.000 0.989 152 T CA 0.471 62.543 62.100 -0.047 0.000 1.139 152 T CB -0.080 68.762 68.868 -0.044 0.000 0.920 152 T HN 0.477 nan 8.240 nan 0.000 0.537 153 F N 1.735 121.537 119.950 -0.248 0.000 2.711 153 F HA 0.720 5.247 4.527 -0.000 0.000 0.313 153 F C -1.944 173.792 175.800 -0.105 0.000 1.141 153 F CA -2.007 55.877 58.000 -0.194 0.000 0.941 153 F CB 0.899 39.673 39.000 -0.377 0.000 1.349 153 F HN 0.173 nan 8.300 nan 0.000 0.464 154 I N 2.598 123.077 120.570 -0.152 0.000 2.354 154 I HA 0.366 4.535 4.170 -0.000 0.000 0.286 154 I C -2.569 173.504 176.117 -0.072 0.000 1.007 154 I CA -2.596 58.575 61.300 -0.214 0.000 1.167 154 I CB 0.888 38.863 38.000 -0.042 0.000 1.320 154 I HN 0.361 nan 8.210 nan 0.000 0.458 155 P HA 0.082 nan 4.420 nan 0.000 0.263 155 P C -0.284 177.131 177.300 0.192 0.000 1.195 155 P CA 0.390 63.572 63.100 0.138 0.000 0.762 155 P CB 0.628 32.355 31.700 0.044 0.000 0.799 156 S N 2.010 117.890 115.700 0.300 0.000 2.562 156 S HA 0.179 4.648 4.470 -0.000 0.000 0.274 156 S C 0.392 175.106 174.600 0.190 0.000 1.160 156 S CA -0.672 57.645 58.200 0.195 0.000 0.933 156 S CB 0.797 64.093 63.200 0.160 0.000 1.100 156 S HN 0.264 nan 8.310 nan 0.000 0.468 157 D N 2.154 122.624 120.400 0.117 0.000 2.350 157 D HA -0.048 4.591 4.640 -0.000 0.000 0.216 157 D C 0.611 176.949 176.300 0.064 0.000 0.968 157 D CA 0.739 54.787 54.000 0.079 0.000 0.894 157 D CB 0.146 40.973 40.800 0.045 0.000 0.909 157 D HN 0.605 nan 8.370 nan 0.000 0.520 158 D N 0.783 121.224 120.400 0.067 0.000 2.347 158 D HA -0.028 4.611 4.640 -0.000 0.000 0.215 158 D C 0.240 176.557 176.300 0.028 0.000 0.976 158 D CA 0.688 54.714 54.000 0.042 0.000 0.884 158 D CB 0.375 41.198 40.800 0.039 0.000 0.915 158 D HN 0.253 nan 8.370 nan 0.000 0.526 159 D N 0.596 121.026 120.400 0.050 0.000 2.198 159 D HA 0.403 5.043 4.640 -0.000 0.000 0.247 159 D C 0.249 176.523 176.300 -0.042 0.000 1.010 159 D CA -0.579 53.393 54.000 -0.047 0.000 0.880 159 D CB 2.474 43.224 40.800 -0.084 0.000 1.209 159 D HN -0.030 nan 8.370 nan 0.000 0.451 160 I N -1.167 119.306 120.570 -0.162 0.000 2.498 160 I HA 0.450 4.619 4.170 -0.000 0.000 0.290 160 I C -1.312 174.722 176.117 -0.138 0.000 1.032 160 I CA -0.792 60.505 61.300 -0.004 0.000 1.073 160 I CB 1.118 39.165 38.000 0.078 0.000 1.251 160 I HN 0.112 nan 8.210 nan 0.000 0.426 161 Y N 2.501 122.936 120.300 0.225 0.000 2.568 161 Y HA 0.738 5.288 4.550 -0.000 0.000 0.327 161 Y C -0.278 175.765 175.900 0.239 0.000 1.163 161 Y CA -0.506 57.728 58.100 0.224 0.000 1.219 161 Y CB 1.500 40.081 38.460 0.201 0.000 1.308 161 Y HN 0.526 nan 8.280 nan 0.000 0.503 162 D N 0.208 120.853 120.400 0.408 0.000 2.990 162 D HA 0.157 4.797 4.640 -0.000 0.000 0.227 162 D C -1.637 174.714 176.300 0.085 0.000 1.249 162 D CA -0.333 53.804 54.000 0.229 0.000 0.891 162 D CB 2.388 43.277 40.800 0.148 0.000 1.647 162 D HN 0.543 nan 8.370 nan 0.000 0.530 163 c N 3.271 121.776 118.600 -0.157 0.000 2.265 163 c HA 0.432 5.001 4.570 -0.000 0.000 0.332 163 c C 0.123 174.037 174.090 -0.292 0.000 1.248 163 c CA -0.496 55.496 56.329 -0.563 0.000 1.727 163 c CB -0.567 41.492 42.510 -0.753 0.000 2.348 163 c HN 0.474 nan 8.230 nan 0.000 0.519 164 K N 5.577 125.818 120.400 -0.266 0.000 2.293 164 K HA 0.636 4.955 4.320 -0.000 0.000 0.267 164 K C -1.256 175.247 176.600 -0.162 0.000 1.010 164 K CA -0.405 55.794 56.287 -0.146 0.000 0.875 164 K CB 1.038 33.491 32.500 -0.078 0.000 1.106 164 K HN 0.627 nan 8.250 nan 0.000 0.450 165 V N 4.323 124.164 119.914 -0.121 0.000 2.417 165 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 165 V C -0.602 175.465 176.094 -0.044 0.000 1.024 165 V CA -0.741 61.496 62.300 -0.105 0.000 0.861 165 V CB 1.487 33.243 31.823 -0.111 0.000 0.985 165 V HN 0.814 nan 8.190 nan 0.000 0.436 166 E N 3.194 123.374 120.200 -0.032 0.000 2.165 166 E HA 0.605 4.955 4.350 -0.000 0.000 0.266 166 E C -1.291 175.326 176.600 0.029 0.000 0.889 166 E CA -0.598 55.804 56.400 0.004 0.000 0.756 166 E CB 2.034 31.728 29.700 -0.009 0.000 1.131 166 E HN 0.787 nan 8.360 nan 0.000 0.411 167 H N 1.515 120.546 119.070 -0.065 0.000 2.996 167 H HA 0.150 4.706 4.556 -0.000 0.000 0.368 167 H C -0.233 175.114 175.328 0.032 0.000 1.185 167 H CA -0.705 55.267 56.048 -0.127 0.000 1.160 167 H CB 0.663 30.356 29.762 -0.115 0.000 1.820 167 H HN 0.511 nan 8.280 nan 0.000 0.547 168 W N 2.417 123.359 121.300 -0.597 0.000 2.341 168 W HA -0.058 4.602 4.660 -0.000 0.000 0.283 168 W C 1.795 178.221 176.519 -0.154 0.000 1.215 168 W CA 1.624 58.760 57.345 -0.348 0.000 1.211 168 W CB -1.120 28.106 29.460 -0.389 0.000 1.131 168 W HN 0.783 nan 8.180 nan 0.000 0.552 169 G N -0.353 108.553 108.800 0.177 0.000 3.088 169 G HA2 0.254 4.214 3.960 -0.000 0.000 0.212 169 G HA3 0.254 4.214 3.960 -0.000 0.000 0.212 169 G C 0.195 175.215 174.900 0.201 0.000 1.173 169 G CA -0.251 45.010 45.100 0.269 0.000 0.779 169 G HN 0.000 nan 8.290 nan 0.000 0.540 170 L N 0.782 122.108 121.223 0.171 0.000 2.325 170 L HA 0.291 4.631 4.340 -0.000 0.000 0.281 170 L C 0.849 177.769 176.870 0.085 0.000 1.004 170 L CA -0.706 54.202 54.840 0.113 0.000 0.823 170 L CB 1.978 44.099 42.059 0.103 0.000 1.236 170 L HN 0.337 nan 8.230 nan 0.000 0.415 171 E N 2.946 123.184 120.200 0.063 0.000 2.382 171 E HA 0.028 4.378 4.350 -0.000 0.000 0.190 171 E C -0.519 176.104 176.600 0.039 0.000 1.125 171 E CA -0.096 56.333 56.400 0.047 0.000 0.929 171 E CB -0.011 29.710 29.700 0.036 0.000 1.053 171 E HN 0.712 nan 8.360 nan 0.000 0.475 172 E N -1.187 119.038 120.200 0.042 0.000 2.500 172 E HA 0.195 4.544 4.350 -0.000 0.000 0.288 172 E C -3.131 173.487 176.600 0.032 0.000 1.147 172 E CA -1.809 54.611 56.400 0.032 0.000 0.916 172 E CB -0.152 29.562 29.700 0.025 0.000 1.181 172 E HN -0.167 nan 8.360 nan 0.000 0.433 173 P HA 0.051 nan 4.420 nan 0.000 0.263 173 P C -0.676 176.629 177.300 0.009 0.000 1.195 173 P CA -0.188 62.920 63.100 0.014 0.000 0.762 173 P CB 0.611 32.315 31.700 0.007 0.000 0.799 174 V N 5.645 125.560 119.914 0.001 0.000 2.465 174 V HA 0.194 4.314 4.120 -0.000 0.000 0.279 174 V C 0.212 176.296 176.094 -0.016 0.000 1.045 174 V CA -0.168 62.131 62.300 -0.001 0.000 0.938 174 V CB 0.915 32.736 31.823 -0.003 0.000 0.986 174 V HN 0.304 nan 8.190 nan 0.000 0.467 175 L N 6.314 127.539 121.223 0.003 0.000 2.316 175 L HA 0.498 4.838 4.340 -0.000 0.000 0.280 175 L C 0.112 177.008 176.870 0.042 0.000 1.006 175 L CA -0.237 54.607 54.840 0.008 0.000 0.836 175 L CB 1.444 43.520 42.059 0.028 0.000 1.221 175 L HN 0.361 nan 8.230 nan 0.000 0.418 176 K N 3.514 123.928 120.400 0.022 0.000 2.248 176 K HA 0.251 4.571 4.320 -0.000 0.000 0.281 176 K C -0.368 176.321 176.600 0.148 0.000 1.054 176 K CA -0.390 55.941 56.287 0.074 0.000 0.903 176 K CB 0.769 33.280 32.500 0.017 0.000 1.077 176 K HN 0.617 nan 8.250 nan 0.000 0.474 177 H N 2.010 121.149 119.070 0.115 0.000 2.482 177 H HA 0.370 4.926 4.556 -0.000 0.000 0.344 177 H C -1.235 174.258 175.328 0.275 0.000 1.151 177 H CA -0.448 55.702 56.048 0.169 0.000 1.300 177 H CB 1.176 30.998 29.762 0.100 0.000 1.494 177 H HN 0.700 nan 8.280 nan 0.000 0.542 178 W N 2.491 123.472 121.300 -0.532 0.000 3.363 178 W HA 0.403 5.063 4.660 0.000 0.000 0.306 178 W C -1.767 174.663 176.519 -0.148 0.000 1.253 178 W CA -0.334 56.737 57.345 -0.455 0.000 1.195 178 W CB 1.623 31.002 29.460 -0.135 0.000 1.366 178 W HN 0.752 nan 8.180 nan 0.000 0.551 179 S N 1.936 117.095 115.700 -0.902 0.000 2.542 179 S HA 0.266 4.736 4.470 -0.000 0.000 0.276 179 S C 0.437 174.375 174.600 -1.103 0.000 1.148 179 S CA 0.039 57.908 58.200 -0.553 0.000 0.886 179 S CB 1.002 64.142 63.200 -0.100 0.000 1.109 179 S HN 0.894 nan 8.310 nan 0.000 0.458 180 S N 2.911 118.244 115.700 -0.612 0.000 2.474 180 S HA 0.023 4.493 4.470 -0.000 0.000 0.235 180 S C 1.813 176.298 174.600 -0.192 0.000 0.997 180 S CA 0.811 58.814 58.200 -0.328 0.000 0.949 180 S CB -0.468 62.806 63.200 0.123 0.000 0.766 180 S HN 1.104 nan 8.310 nan 0.000 0.517 181 A N 2.102 124.831 122.820 -0.153 0.000 2.066 181 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 181 A C 1.846 179.378 177.584 -0.086 0.000 1.157 181 A CA 1.108 53.101 52.037 -0.072 0.000 0.670 181 A CB -0.520 18.465 19.000 -0.025 0.000 0.804 181 A HN 0.441 nan 8.150 nan 0.000 0.453 182 D N 0.445 120.750 120.400 -0.157 0.000 2.190 182 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 182 D C 1.108 177.362 176.300 -0.076 0.000 0.992 182 D CA 0.654 54.589 54.000 -0.109 0.000 0.854 182 D CB -0.314 40.385 40.800 -0.167 0.000 0.936 182 D HN 0.480 nan 8.370 nan 0.000 0.462 183 L N 0.000 121.171 121.223 -0.087 0.000 2.949 183 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 183 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 183 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502