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 3fid_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSLAISVAND DAGIFQPSLN ALYGHPAADR GDYTAGLFLG YSHDLTDASQ DATA SEQUENCE LSFHIAQDIY SPSGANKRKP EAVKGDRAFS AFLHTGLEWN SLATNWLRYR DATA SEQUENCE LGTDIGVIGP DAGGQEVQNR AHRIIGAEKY PAWQDQIENR YGYTAKGMVS DATA SEQUENCE LTPAIDILGV NVGFYPEVSA VGGNLFQYLG YGATVALGND KTFNSDNGFG DATA SEQUENCE LLSRRGLIHT QKEGLIYKVF AGVERREVDK NYTLQGKTLQ TKMETVDINK DATA SEQUENCE TVDEYRVGAT IGYSPVAFSL SLNKVTSEFR TGDDYSYING DITFFF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.145 174.600 -0.759 0.000 1.055 1 S CA 0.000 57.898 58.200 -0.504 0.000 1.107 1 S CB 0.000 63.020 63.200 -0.300 0.000 0.593 2 S N 2.114 117.496 115.700 -0.530 0.000 2.541 2 S HA 0.827 5.296 4.470 -0.003 0.000 0.280 2 S C -1.467 173.129 174.600 -0.007 0.000 1.112 2 S CA -0.842 57.178 58.200 -0.300 0.000 0.925 2 S CB 1.765 64.858 63.200 -0.178 0.000 1.067 2 S HN 0.706 nan 8.310 nan 0.000 0.479 3 L N 2.490 123.886 121.223 0.287 0.000 2.356 3 L HA 0.872 5.211 4.340 -0.003 0.000 0.277 3 L C -0.659 176.432 176.870 0.369 0.000 0.996 3 L CA -0.374 54.740 54.840 0.457 0.000 0.822 3 L CB 0.962 43.389 42.059 0.614 0.000 1.256 3 L HN 1.160 nan 8.230 nan 0.000 0.413 4 A N 6.373 129.374 122.820 0.302 0.000 2.435 4 A HA 0.828 5.146 4.320 -0.003 0.000 0.304 4 A C -1.109 176.643 177.584 0.281 0.000 1.064 4 A CA -0.606 51.580 52.037 0.249 0.000 0.727 4 A CB 1.581 20.707 19.000 0.211 0.000 1.284 4 A HN 0.560 nan 8.150 nan 0.000 0.415 5 I N 1.328 122.039 120.570 0.235 0.000 2.433 5 I HA 0.546 4.715 4.170 -0.003 0.000 0.292 5 I C 0.005 176.256 176.117 0.224 0.000 1.001 5 I CA -0.293 61.149 61.300 0.238 0.000 1.119 5 I CB 1.578 39.698 38.000 0.199 0.000 1.289 5 I HN 0.576 nan 8.210 nan 0.000 0.438 6 S N 5.212 121.077 115.700 0.275 0.000 2.557 6 S HA 0.705 5.173 4.470 -0.003 0.000 0.291 6 S C -1.071 173.634 174.600 0.176 0.000 1.116 6 S CA -0.407 57.903 58.200 0.182 0.000 0.992 6 S CB 1.719 64.969 63.200 0.083 0.000 1.028 6 S HN 0.314 nan 8.310 nan 0.000 0.484 7 V N 3.800 123.796 119.914 0.136 0.000 2.448 7 V HA 0.821 4.940 4.120 -0.003 0.000 0.295 7 V C 0.261 176.417 176.094 0.104 0.000 1.025 7 V CA -0.600 61.770 62.300 0.116 0.000 0.859 7 V CB 1.184 33.072 31.823 0.109 0.000 0.988 7 V HN 1.037 nan 8.190 nan 0.000 0.431 8 A N 4.379 127.241 122.820 0.070 0.000 2.324 8 A HA 0.880 5.199 4.320 -0.003 0.000 0.330 8 A C -0.454 177.077 177.584 -0.089 0.000 1.165 8 A CA -0.556 51.501 52.037 0.033 0.000 0.813 8 A CB 1.152 20.152 19.000 -0.000 0.000 1.197 8 A HN 0.698 nan 8.150 nan 0.000 0.484 9 N N 0.382 119.073 118.700 -0.015 0.000 2.324 9 N HA 0.141 4.880 4.740 -0.003 0.000 0.285 9 N C -0.283 175.266 175.510 0.065 0.000 1.076 9 N CA -0.203 52.833 53.050 -0.023 0.000 0.864 9 N CB 1.950 40.468 38.487 0.051 0.000 1.632 9 N HN 0.690 nan 8.380 nan 0.000 0.478 10 D N 0.044 120.463 120.400 0.033 0.000 2.224 10 D HA -0.129 4.510 4.640 -0.003 0.000 0.205 10 D C -0.077 176.300 176.300 0.127 0.000 0.965 10 D CA 0.568 54.648 54.000 0.134 0.000 0.852 10 D CB 0.100 40.963 40.800 0.104 0.000 0.947 10 D HN 0.425 nan 8.370 nan 0.000 0.494 11 D N 0.397 120.858 120.400 0.102 0.000 2.352 11 D HA 0.314 4.953 4.640 -0.003 0.000 0.245 11 D C 0.382 176.754 176.300 0.120 0.000 1.224 11 D CA -0.370 53.691 54.000 0.101 0.000 0.879 11 D CB 1.226 42.080 40.800 0.090 0.000 1.057 11 D HN 0.089 nan 8.370 nan 0.000 0.491 12 A N 3.289 126.190 122.820 0.135 0.000 2.275 12 A HA 0.512 4.831 4.320 -0.003 0.000 0.212 12 A C 1.508 179.206 177.584 0.189 0.000 1.201 12 A CA 0.638 52.789 52.037 0.189 0.000 0.843 12 A CB -0.489 18.633 19.000 0.205 0.000 0.873 12 A HN 0.861 nan 8.150 nan 0.000 0.492 13 G N 1.131 109.993 108.800 0.103 0.000 2.622 13 G HA2 -0.433 3.526 3.960 -0.003 0.000 0.307 13 G HA3 -0.433 3.526 3.960 -0.003 0.000 0.307 13 G C 1.146 176.018 174.900 -0.046 0.000 1.226 13 G CA 1.163 46.283 45.100 0.033 0.000 0.997 13 G HN 1.251 nan 8.290 nan 0.000 0.551 14 I N -1.796 118.645 120.570 -0.214 0.000 2.756 14 I HA 0.236 4.404 4.170 -0.003 0.000 0.262 14 I C 2.230 178.105 176.117 -0.404 0.000 1.225 14 I CA 1.765 62.848 61.300 -0.360 0.000 1.472 14 I CB -0.369 37.320 38.000 -0.517 0.000 1.094 14 I HN 0.245 nan 8.210 nan 0.000 0.454 15 F N 0.713 120.673 119.950 0.016 0.000 2.765 15 F HA 0.152 4.677 4.527 -0.003 0.000 0.302 15 F C 2.380 178.190 175.800 0.017 0.000 1.111 15 F CA -0.090 57.917 58.000 0.012 0.000 1.359 15 F CB -0.258 38.751 39.000 0.015 0.000 1.097 15 F HN 0.082 nan 8.300 nan 0.000 0.577 16 Q N 1.747 121.628 119.800 0.135 0.000 2.050 16 Q HA -0.121 4.217 4.340 -0.003 0.000 0.202 16 Q C -0.719 175.333 176.000 0.087 0.000 0.980 16 Q CA 1.993 57.860 55.803 0.107 0.000 0.840 16 Q CB -1.309 27.479 28.738 0.082 0.000 0.898 16 Q HN 0.143 nan 8.270 nan 0.000 0.424 17 P HA -0.065 nan 4.420 nan 0.000 0.217 17 P C 0.996 178.321 177.300 0.042 0.000 1.150 17 P CA 1.513 64.645 63.100 0.052 0.000 0.832 17 P CB -0.015 31.701 31.700 0.027 0.000 0.787 18 S N -0.448 115.285 115.700 0.054 0.000 2.355 18 S HA -0.124 4.345 4.470 -0.003 0.000 0.222 18 S C 1.786 176.375 174.600 -0.017 0.000 1.031 18 S CA 0.885 59.100 58.200 0.024 0.000 0.993 18 S CB -1.217 62.023 63.200 0.066 0.000 0.859 18 S HN 0.057 nan 8.310 nan 0.000 0.453 19 L N 2.787 124.029 121.223 0.032 0.000 2.042 19 L HA -0.134 4.205 4.340 -0.003 0.000 0.210 19 L C 1.703 178.588 176.870 0.025 0.000 1.076 19 L CA 1.697 56.556 54.840 0.032 0.000 0.749 19 L CB -0.814 41.314 42.059 0.114 0.000 0.893 19 L HN 0.163 nan 8.230 nan 0.000 0.432 20 N N -0.088 118.638 118.700 0.045 0.000 2.120 20 N HA -0.117 4.621 4.740 -0.003 0.000 0.188 20 N C 1.824 177.349 175.510 0.026 0.000 1.024 20 N CA 1.516 54.601 53.050 0.059 0.000 0.852 20 N CB -0.564 37.997 38.487 0.124 0.000 1.003 20 N HN 0.507 nan 8.380 nan 0.000 0.424 21 A N 0.654 123.468 122.820 -0.011 0.000 1.930 21 A HA -0.055 4.263 4.320 -0.003 0.000 0.217 21 A C 2.182 179.698 177.584 -0.113 0.000 1.175 21 A CA 0.890 52.901 52.037 -0.043 0.000 0.627 21 A CB -0.563 18.410 19.000 -0.044 0.000 0.815 21 A HN 0.223 nan 8.150 nan 0.000 0.443 22 L N -2.295 118.800 121.223 -0.213 0.000 2.072 22 L HA 0.003 4.341 4.340 -0.003 0.000 0.205 22 L C 1.618 178.215 176.870 -0.455 0.000 1.079 22 L CA 1.908 56.486 54.840 -0.437 0.000 0.752 22 L CB -0.440 41.191 42.059 -0.714 0.000 0.906 22 L HN 0.448 nan 8.230 nan 0.000 0.436 23 Y N -0.541 119.712 120.300 -0.077 0.000 2.500 23 Y HA 0.603 5.152 4.550 -0.002 0.000 0.246 23 Y C 1.089 176.946 175.900 -0.072 0.000 1.146 23 Y CA -0.340 57.696 58.100 -0.106 0.000 1.230 23 Y CB -0.129 38.264 38.460 -0.111 0.000 1.214 23 Y HN 0.143 nan 8.280 nan 0.000 0.526 24 G N -0.029 108.817 108.800 0.076 0.000 2.690 24 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.686 24 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.686 24 G C 0.251 175.207 174.900 0.093 0.000 1.277 24 G CA -0.093 45.051 45.100 0.073 0.000 0.799 24 G HN 0.385 nan 8.290 nan 0.000 0.613 25 H N 1.740 120.830 119.070 0.034 0.000 2.436 25 H HA 0.007 4.562 4.556 -0.003 0.000 0.294 25 H C 0.032 175.388 175.328 0.045 0.000 1.048 25 H CA 1.828 57.901 56.048 0.041 0.000 1.353 25 H CB -0.314 29.465 29.762 0.028 0.000 1.414 25 H HN 0.325 nan 8.280 nan 0.000 0.536 26 P HA -0.104 nan 4.420 nan 0.000 0.218 26 P C 1.318 178.625 177.300 0.011 0.000 1.148 26 P CA 1.828 64.964 63.100 0.059 0.000 0.822 26 P CB -0.227 31.505 31.700 0.052 0.000 0.784 27 A N -0.194 122.631 122.820 0.008 0.000 2.019 27 A HA -0.048 4.270 4.320 -0.003 0.000 0.219 27 A C 2.207 179.810 177.584 0.031 0.000 1.164 27 A CA 1.795 53.849 52.037 0.027 0.000 0.644 27 A CB -1.365 17.645 19.000 0.018 0.000 0.805 27 A HN 0.216 nan 8.150 nan 0.000 0.449 28 A N -0.626 122.151 122.820 -0.071 0.000 2.123 28 A HA 0.010 4.329 4.320 -0.003 0.000 0.214 28 A C 1.472 178.993 177.584 -0.106 0.000 1.152 28 A CA 1.215 53.184 52.037 -0.113 0.000 0.728 28 A CB -0.213 18.612 19.000 -0.292 0.000 0.814 28 A HN 0.400 nan 8.150 nan 0.000 0.464 29 D N -0.085 120.259 120.400 -0.092 0.000 2.317 29 D HA 0.004 4.643 4.640 -0.003 0.000 0.211 29 D C 0.965 177.274 176.300 0.015 0.000 0.966 29 D CA 0.433 54.426 54.000 -0.012 0.000 0.876 29 D CB 0.029 40.852 40.800 0.038 0.000 0.927 29 D HN 0.394 nan 8.370 nan 0.000 0.519 30 R N -0.452 120.066 120.500 0.031 0.000 2.583 30 R HA 0.472 4.811 4.340 -0.003 0.000 0.268 30 R C 0.963 177.278 176.300 0.025 0.000 1.101 30 R CA -0.016 56.104 56.100 0.033 0.000 1.180 30 R CB 0.822 31.168 30.300 0.077 0.000 1.128 30 R HN 0.001 nan 8.270 nan 0.000 0.568 31 G N -0.034 108.744 108.800 -0.037 0.000 4.299 31 G HA2 0.013 3.971 3.960 -0.003 0.000 0.290 31 G HA3 0.013 3.971 3.960 -0.003 0.000 0.290 31 G C -0.072 174.743 174.900 -0.141 0.000 1.019 31 G CA -0.264 44.805 45.100 -0.052 0.000 0.790 31 G HN 0.504 nan 8.290 nan 0.000 0.452 32 D N -0.105 120.109 120.400 -0.310 0.000 2.133 32 D HA -0.152 4.486 4.640 -0.003 0.000 0.192 32 D C 0.555 176.749 176.300 -0.178 0.000 1.001 32 D CA 1.153 54.896 54.000 -0.427 0.000 0.844 32 D CB -0.060 40.114 40.800 -1.044 0.000 0.944 32 D HN 0.505 nan 8.370 nan 0.000 0.447 33 Y N 0.159 120.211 120.300 -0.414 0.000 2.491 33 Y HA 0.244 4.792 4.550 -0.002 0.000 0.334 33 Y C 1.006 176.792 175.900 -0.190 0.000 0.969 33 Y CA -0.584 57.372 58.100 -0.240 0.000 1.241 33 Y CB 1.357 39.691 38.460 -0.210 0.000 1.105 33 Y HN -0.222 nan 8.280 nan 0.000 0.503 34 T N 3.641 118.091 114.554 -0.173 0.000 3.031 34 T HA 0.436 4.785 4.350 -0.003 0.000 0.254 34 T C 0.038 174.608 174.700 -0.216 0.000 1.060 34 T CA 0.804 62.833 62.100 -0.118 0.000 1.135 34 T CB -0.042 68.879 68.868 0.088 0.000 0.896 34 T HN 0.684 nan 8.240 nan 0.000 0.472 35 A N -0.686 121.935 122.820 -0.331 0.000 2.574 35 A HA 0.723 5.041 4.320 -0.003 0.000 0.297 35 A C -0.334 177.087 177.584 -0.272 0.000 1.062 35 A CA -0.285 51.595 52.037 -0.262 0.000 0.686 35 A CB 1.387 20.360 19.000 -0.046 0.000 1.285 35 A HN 0.418 nan 8.150 nan 0.000 0.403 36 G N -0.137 108.564 108.800 -0.165 0.000 2.638 36 G HA2 0.669 4.627 3.960 -0.003 0.000 0.302 36 G HA3 0.669 4.627 3.960 -0.003 0.000 0.302 36 G C -1.983 172.978 174.900 0.102 0.000 1.365 36 G CA -0.465 44.681 45.100 0.077 0.000 0.987 36 G HN 1.144 nan 8.290 nan 0.000 0.495 37 L N 1.541 122.846 121.223 0.137 0.000 2.408 37 L HA 0.922 5.260 4.340 -0.003 0.000 0.268 37 L C -1.728 175.257 176.870 0.192 0.000 0.986 37 L CA -1.302 53.620 54.840 0.136 0.000 0.820 37 L CB 1.850 43.953 42.059 0.073 0.000 1.303 37 L HN 0.511 nan 8.230 nan 0.000 0.411 38 F N 5.767 125.732 119.950 0.026 0.000 2.588 38 F HA 0.703 5.229 4.527 -0.003 0.000 0.314 38 F C -2.255 173.561 175.800 0.026 0.000 1.134 38 F CA -0.787 57.217 58.000 0.007 0.000 0.961 38 F CB 1.662 40.675 39.000 0.023 0.000 1.239 38 F HN 0.416 nan 8.300 nan 0.000 0.448 39 L N 5.355 126.302 121.223 -0.460 0.000 2.381 39 L HA 0.973 5.312 4.340 -0.003 0.000 0.274 39 L C -0.818 175.703 176.870 -0.583 0.000 0.988 39 L CA -0.207 54.468 54.840 -0.275 0.000 0.824 39 L CB 1.825 43.819 42.059 -0.107 0.000 1.263 39 L HN 0.804 nan 8.230 nan 0.000 0.410 40 G N 2.908 111.581 108.800 -0.212 0.000 2.660 40 G HA2 0.515 4.473 3.960 -0.003 0.000 0.294 40 G HA3 0.515 4.473 3.960 -0.003 0.000 0.294 40 G C -2.485 172.561 174.900 0.244 0.000 1.369 40 G CA -0.508 44.539 45.100 -0.089 0.000 0.912 40 G HN 0.575 nan 8.290 nan 0.000 0.479 41 Y N 0.632 121.026 120.300 0.158 0.000 2.421 41 Y HA 0.676 5.225 4.550 -0.003 0.000 0.339 41 Y C -0.521 175.477 175.900 0.164 0.000 0.996 41 Y CA -0.665 57.546 58.100 0.186 0.000 1.046 41 Y CB 2.313 40.908 38.460 0.225 0.000 1.226 41 Y HN 0.536 nan 8.280 nan 0.000 0.445 42 S N 4.414 119.743 115.700 -0.617 0.000 2.478 42 S HA 0.284 4.753 4.470 -0.003 0.000 0.312 42 S C -1.831 172.290 174.600 -0.798 0.000 1.094 42 S CA -0.478 57.404 58.200 -0.530 0.000 1.081 42 S CB 0.526 63.528 63.200 -0.331 0.000 1.007 42 S HN 0.724 nan 8.310 nan 0.000 0.475 43 H N 2.433 121.153 119.070 -0.583 0.000 2.489 43 H HA 0.373 4.928 4.556 -0.003 0.000 0.343 43 H C -0.973 174.212 175.328 -0.239 0.000 1.086 43 H CA -0.923 54.909 56.048 -0.360 0.000 1.198 43 H CB 0.711 30.431 29.762 -0.070 0.000 1.490 43 H HN 0.539 nan 8.280 nan 0.000 0.504 44 D N 5.623 125.609 120.400 -0.689 0.000 2.338 44 D HA 0.004 4.642 4.640 -0.003 0.000 0.255 44 D C 0.668 176.620 176.300 -0.581 0.000 1.237 44 D CA -0.314 53.363 54.000 -0.539 0.000 0.883 44 D CB 1.200 41.795 40.800 -0.342 0.000 1.087 44 D HN 0.468 nan 8.370 nan 0.000 0.485 45 L N 2.120 123.151 121.223 -0.320 0.000 2.131 45 L HA 0.021 4.359 4.340 -0.003 0.000 0.206 45 L C 1.533 178.366 176.870 -0.061 0.000 1.087 45 L CA 1.274 56.057 54.840 -0.094 0.000 0.767 45 L CB -0.358 41.766 42.059 0.107 0.000 0.917 45 L HN 0.709 nan 8.230 nan 0.000 0.441 46 T N -7.130 107.365 114.554 -0.099 0.000 2.778 46 T HA 0.245 4.594 4.350 -0.003 0.000 0.293 46 T C 0.301 174.954 174.700 -0.077 0.000 1.144 46 T CA -0.676 61.391 62.100 -0.056 0.000 1.010 46 T CB 0.997 69.861 68.868 -0.007 0.000 1.325 46 T HN -0.222 nan 8.240 nan 0.000 0.515 47 D N 0.301 120.678 120.400 -0.039 0.000 2.218 47 D HA 0.087 4.725 4.640 -0.003 0.000 0.204 47 D C 1.966 178.279 176.300 0.023 0.000 0.976 47 D CA 1.512 55.499 54.000 -0.022 0.000 0.853 47 D CB -0.358 40.426 40.800 -0.027 0.000 0.939 47 D HN 0.709 nan 8.370 nan 0.000 0.481 48 A N -0.711 122.103 122.820 -0.009 0.000 2.147 48 A HA 0.227 4.545 4.320 -0.003 0.000 0.211 48 A C 0.867 178.383 177.584 -0.113 0.000 1.160 48 A CA 0.157 52.191 52.037 -0.005 0.000 0.781 48 A CB 0.536 19.522 19.000 -0.023 0.000 0.842 48 A HN 0.038 nan 8.150 nan 0.000 0.475 49 S N -0.069 115.453 115.700 -0.296 0.000 2.571 49 S HA 0.551 5.020 4.470 -0.003 0.000 0.284 49 S C -0.922 173.200 174.600 -0.797 0.000 1.128 49 S CA -0.600 57.186 58.200 -0.690 0.000 0.970 49 S CB 1.598 64.427 63.200 -0.619 0.000 1.039 49 S HN 0.489 nan 8.310 nan 0.000 0.485 50 Q N 1.259 120.443 119.800 -1.026 0.000 2.387 50 Q HA 0.631 4.969 4.340 -0.003 0.000 0.273 50 Q C -1.538 174.108 176.000 -0.589 0.000 1.089 50 Q CA -0.984 54.383 55.803 -0.727 0.000 0.824 50 Q CB 2.486 30.814 28.738 -0.683 0.000 1.367 50 Q HN 0.462 nan 8.270 nan 0.000 0.443 51 L N 0.826 121.920 121.223 -0.215 0.000 2.333 51 L HA 0.528 4.866 4.340 -0.003 0.000 0.280 51 L C -1.201 175.687 176.870 0.031 0.000 1.004 51 L CA 0.115 54.980 54.840 0.042 0.000 0.820 51 L CB 1.997 44.197 42.059 0.236 0.000 1.247 51 L HN 0.530 nan 8.230 nan 0.000 0.416 52 S N 4.367 120.116 115.700 0.082 0.000 2.532 52 S HA 0.686 5.154 4.470 -0.003 0.000 0.301 52 S C -1.162 173.612 174.600 0.290 0.000 1.083 52 S CA -0.375 57.900 58.200 0.124 0.000 1.025 52 S CB 1.518 64.761 63.200 0.070 0.000 1.056 52 S HN 0.476 nan 8.310 nan 0.000 0.494 53 F N 3.785 123.835 119.950 0.166 0.000 2.563 53 F HA 0.679 5.205 4.527 -0.003 0.000 0.316 53 F C -0.491 175.393 175.800 0.140 0.000 1.076 53 F CA -0.446 57.643 58.000 0.149 0.000 0.921 53 F CB 1.439 40.514 39.000 0.124 0.000 1.209 53 F HN 0.776 nan 8.300 nan 0.000 0.462 54 H N 4.609 123.016 119.070 -1.105 0.000 3.037 54 H HA 0.625 5.179 4.556 -0.002 0.000 0.355 54 H C -2.210 172.395 175.328 -1.205 0.000 1.263 54 H CA -1.059 54.322 56.048 -1.110 0.000 1.129 54 H CB 1.655 30.927 29.762 -0.816 0.000 1.861 54 H HN 0.870 nan 8.280 nan 0.000 0.546 55 I N 1.404 121.406 120.570 -0.946 0.000 2.608 55 I HA 0.765 4.934 4.170 -0.003 0.000 0.295 55 I C -1.360 174.443 176.117 -0.525 0.000 1.049 55 I CA -0.161 60.733 61.300 -0.675 0.000 1.063 55 I CB 1.706 39.457 38.000 -0.414 0.000 1.248 55 I HN 1.016 nan 8.210 nan 0.000 0.424 56 A N 5.994 128.492 122.820 -0.538 0.000 2.612 56 A HA 0.719 5.038 4.320 -0.003 0.000 0.293 56 A C -1.717 175.631 177.584 -0.394 0.000 1.075 56 A CA -0.577 51.202 52.037 -0.430 0.000 0.680 56 A CB 1.758 20.538 19.000 -0.367 0.000 1.279 56 A HN 0.679 nan 8.150 nan 0.000 0.411 57 Q N 1.085 120.828 119.800 -0.096 0.000 2.285 57 Q HA 0.451 4.789 4.340 -0.003 0.000 0.269 57 Q C -1.867 174.235 176.000 0.170 0.000 1.030 57 Q CA -0.533 55.292 55.803 0.038 0.000 0.788 57 Q CB 1.771 30.524 28.738 0.025 0.000 1.266 57 Q HN 0.781 nan 8.270 nan 0.000 0.438 58 D N 4.477 125.049 120.400 0.286 0.000 2.498 58 D HA 0.519 5.158 4.640 -0.003 0.000 0.247 58 D C -0.465 175.919 176.300 0.140 0.000 1.070 58 D CA -0.298 53.870 54.000 0.280 0.000 0.842 58 D CB 1.881 42.922 40.800 0.403 0.000 1.361 58 D HN 0.507 nan 8.370 nan 0.000 0.484 59 I N 1.913 122.452 120.570 -0.052 0.000 2.465 59 I HA 0.325 4.493 4.170 -0.003 0.000 0.291 59 I C -1.040 174.939 176.117 -0.229 0.000 1.014 59 I CA -0.824 60.511 61.300 0.058 0.000 1.093 59 I CB 1.267 39.400 38.000 0.222 0.000 1.267 59 I HN 0.181 nan 8.210 nan 0.000 0.431 60 Y N 3.245 123.737 120.300 0.319 0.000 2.485 60 Y HA 0.636 5.185 4.550 -0.002 0.000 0.345 60 Y C 0.218 176.090 175.900 -0.047 0.000 0.998 60 Y CA -0.744 57.434 58.100 0.129 0.000 1.059 60 Y CB 2.265 40.768 38.460 0.072 0.000 1.234 60 Y HN 0.468 nan 8.280 nan 0.000 0.461 61 S N 2.612 118.256 115.700 -0.093 0.000 2.541 61 S HA 0.655 5.124 4.470 -0.003 0.000 0.271 61 S C -3.036 171.224 174.600 -0.567 0.000 1.133 61 S CA -1.782 56.094 58.200 -0.541 0.000 0.876 61 S CB 1.578 64.620 63.200 -0.262 0.000 1.105 61 S HN 0.266 nan 8.310 nan 0.000 0.470 62 P HA 0.299 nan 4.420 nan 0.000 0.271 62 P C -0.858 176.229 177.300 -0.355 0.000 1.244 62 P CA -0.289 62.503 63.100 -0.514 0.000 0.793 62 P CB 0.396 31.758 31.700 -0.562 0.000 0.984 63 S N -0.915 114.665 115.700 -0.200 0.000 2.578 63 S HA 0.643 5.111 4.470 -0.003 0.000 0.301 63 S C 0.648 175.186 174.600 -0.103 0.000 1.091 63 S CA 0.218 58.343 58.200 -0.125 0.000 1.032 63 S CB 1.170 64.335 63.200 -0.059 0.000 1.064 63 S HN 0.917 nan 8.310 nan 0.000 0.508 64 G N 2.110 110.869 108.800 -0.067 0.000 2.622 64 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.307 64 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.307 64 G C 1.110 175.978 174.900 -0.053 0.000 1.226 64 G CA 0.630 45.708 45.100 -0.038 0.000 0.997 64 G HN 1.294 nan 8.290 nan 0.000 0.551 65 A N -0.332 122.468 122.820 -0.033 0.000 2.066 65 A HA 0.051 4.370 4.320 -0.003 0.000 0.218 65 A C 2.102 179.656 177.584 -0.050 0.000 1.157 65 A CA 2.038 54.060 52.037 -0.025 0.000 0.670 65 A CB -0.437 18.559 19.000 -0.006 0.000 0.804 65 A HN 0.627 nan 8.150 nan 0.000 0.453 66 N N 0.488 119.140 118.700 -0.080 0.000 2.364 66 N HA -0.127 4.612 4.740 -0.003 0.000 0.183 66 N C 1.372 176.790 175.510 -0.153 0.000 1.022 66 N CA 1.121 54.107 53.050 -0.106 0.000 0.883 66 N CB -0.270 38.140 38.487 -0.127 0.000 0.965 66 N HN 0.569 nan 8.380 nan 0.000 0.438 67 K N 0.551 120.816 120.400 -0.226 0.000 2.209 67 K HA 0.003 4.321 4.320 -0.003 0.000 0.204 67 K C 1.446 177.905 176.600 -0.236 0.000 1.048 67 K CA 0.834 56.888 56.287 -0.388 0.000 0.940 67 K CB 0.079 32.193 32.500 -0.644 0.000 0.729 67 K HN 0.196 nan 8.250 nan 0.000 0.451 68 R N 0.714 121.179 120.500 -0.059 0.000 2.334 68 R HA 0.098 4.436 4.340 -0.003 0.000 0.216 68 R C 0.030 176.386 176.300 0.095 0.000 0.905 68 R CA 0.050 56.211 56.100 0.101 0.000 1.064 68 R CB 0.361 30.732 30.300 0.119 0.000 1.046 68 R HN 0.041 nan 8.270 nan 0.000 0.508 69 K N 1.058 121.490 120.400 0.054 0.000 2.202 69 K HA 0.105 4.423 4.320 -0.003 0.000 0.264 69 K C -1.727 174.917 176.600 0.073 0.000 1.010 69 K CA -1.651 54.665 56.287 0.049 0.000 0.940 69 K CB 0.660 33.169 32.500 0.015 0.000 0.983 69 K HN -0.234 nan 8.250 nan 0.000 0.475 70 P HA -0.091 nan 4.420 nan 0.000 0.221 70 P C -0.637 176.701 177.300 0.064 0.000 1.150 70 P CA 1.252 64.391 63.100 0.066 0.000 0.800 70 P CB 0.402 32.131 31.700 0.049 0.000 0.787 71 E N -1.711 118.517 120.200 0.046 0.000 2.423 71 E HA 0.607 4.955 4.350 -0.003 0.000 0.269 71 E C -0.673 175.935 176.600 0.014 0.000 0.948 71 E CA -1.326 55.096 56.400 0.036 0.000 0.802 71 E CB 1.384 31.096 29.700 0.021 0.000 1.339 71 E HN -0.170 nan 8.360 nan 0.000 0.445 72 A N 0.589 123.404 122.820 -0.008 0.000 2.507 72 A HA 0.262 4.580 4.320 -0.003 0.000 0.235 72 A C -0.237 177.308 177.584 -0.066 0.000 1.070 72 A CA -0.095 51.906 52.037 -0.061 0.000 0.768 72 A CB 0.197 19.146 19.000 -0.085 0.000 1.011 72 A HN 0.238 nan 8.150 nan 0.000 0.502 73 V N 2.715 122.571 119.914 -0.096 0.000 2.384 73 V HA 0.257 4.376 4.120 -0.003 0.000 0.287 73 V C 0.310 176.349 176.094 -0.092 0.000 1.020 73 V CA -0.805 61.448 62.300 -0.077 0.000 0.850 73 V CB 1.401 33.181 31.823 -0.072 0.000 0.987 73 V HN 0.968 nan 8.190 nan 0.000 0.436 74 K N 3.341 123.699 120.400 -0.070 0.000 2.484 74 K HA 0.395 4.714 4.320 -0.003 0.000 0.280 74 K C 1.131 177.695 176.600 -0.059 0.000 1.013 74 K CA 1.491 57.735 56.287 -0.073 0.000 1.029 74 K CB 0.177 32.648 32.500 -0.049 0.000 0.902 74 K HN 1.055 nan 8.250 nan 0.000 0.481 75 G N 2.254 111.012 108.800 -0.070 0.000 2.194 75 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.236 75 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.236 75 G C -0.272 174.648 174.900 0.033 0.000 0.987 75 G CA 0.192 45.290 45.100 -0.004 0.000 0.635 75 G HN 0.708 nan 8.290 nan 0.000 0.520 76 D N -0.295 120.040 120.400 -0.108 0.000 2.581 76 D HA 0.527 5.166 4.640 -0.003 0.000 0.232 76 D C 0.685 176.738 176.300 -0.411 0.000 1.143 76 D CA -0.764 53.162 54.000 -0.123 0.000 0.881 76 D CB 0.998 41.762 40.800 -0.059 0.000 1.500 76 D HN 0.486 nan 8.370 nan 0.000 0.458 77 R N 0.930 121.127 120.500 -0.505 0.000 2.643 77 R HA 0.586 4.925 4.340 -0.003 0.000 0.270 77 R C -0.130 175.937 176.300 -0.388 0.000 1.061 77 R CA -0.517 55.277 56.100 -0.509 0.000 1.107 77 R CB 0.304 30.367 30.300 -0.396 0.000 0.999 77 R HN 0.257 nan 8.270 nan 0.000 0.460 78 A N 3.240 125.856 122.820 -0.341 0.000 2.346 78 A HA 0.295 4.613 4.320 -0.003 0.000 0.252 78 A C -0.421 176.954 177.584 -0.350 0.000 1.089 78 A CA -0.628 51.233 52.037 -0.292 0.000 0.797 78 A CB 0.057 18.941 19.000 -0.194 0.000 1.047 78 A HN 0.617 nan 8.150 nan 0.000 0.494 79 F N 1.314 121.029 119.950 -0.392 0.000 2.607 79 F HA 0.312 4.838 4.527 -0.003 0.000 0.374 79 F C 1.365 176.960 175.800 -0.342 0.000 1.104 79 F CA 1.783 59.392 58.000 -0.651 0.000 1.296 79 F CB 0.491 38.631 39.000 -1.434 0.000 1.085 79 F HN 0.680 nan 8.300 nan 0.000 0.584 80 S N 1.658 117.407 115.700 0.083 0.000 2.615 80 S HA 0.942 5.411 4.470 -0.003 0.000 0.269 80 S C -1.202 173.756 174.600 0.597 0.000 1.161 80 S CA -0.617 57.788 58.200 0.343 0.000 0.817 80 S CB 1.719 65.040 63.200 0.201 0.000 1.131 80 S HN 1.055 nan 8.310 nan 0.000 0.467 81 A N 0.755 123.912 122.820 0.563 0.000 2.539 81 A HA 0.835 5.153 4.320 -0.003 0.000 0.296 81 A C -1.831 176.086 177.584 0.554 0.000 1.073 81 A CA -0.610 51.755 52.037 0.545 0.000 0.700 81 A CB 1.497 20.743 19.000 0.410 0.000 1.296 81 A HN 1.475 nan 8.150 nan 0.000 0.405 82 F N 2.014 122.205 119.950 0.400 0.000 2.460 82 F HA 0.678 5.203 4.527 -0.003 0.000 0.341 82 F C -1.457 174.592 175.800 0.416 0.000 1.130 82 F CA -1.779 56.452 58.000 0.384 0.000 0.962 82 F CB 1.516 40.803 39.000 0.478 0.000 1.171 82 F HN 0.459 nan 8.300 nan 0.000 0.436 83 L N 8.035 129.402 121.223 0.239 0.000 2.313 83 L HA 0.600 4.938 4.340 -0.003 0.000 0.283 83 L C -1.351 175.487 176.870 -0.054 0.000 1.013 83 L CA -0.121 54.740 54.840 0.036 0.000 0.816 83 L CB 1.033 43.121 42.059 0.050 0.000 1.236 83 L HN 0.802 nan 8.230 nan 0.000 0.419 84 H N 0.599 119.465 119.070 -0.340 0.000 3.012 84 H HA 0.803 5.357 4.556 -0.003 0.000 0.367 84 H C -1.167 173.993 175.328 -0.279 0.000 1.211 84 H CA -0.928 54.931 56.048 -0.313 0.000 1.139 84 H CB 1.870 31.288 29.762 -0.574 0.000 1.838 84 H HN 0.520 nan 8.280 nan 0.000 0.550 85 T N 0.837 115.269 114.554 -0.204 0.000 2.900 85 T HA 0.721 5.070 4.350 -0.003 0.000 0.303 85 T C -0.495 173.972 174.700 -0.389 0.000 1.142 85 T CA 0.074 61.866 62.100 -0.513 0.000 1.007 85 T CB 1.612 70.314 68.868 -0.278 0.000 1.156 85 T HN 1.276 nan 8.240 nan 0.000 0.490 86 G N 1.671 110.083 108.800 -0.648 0.000 2.554 86 G HA2 0.624 4.582 3.960 -0.003 0.000 0.306 86 G HA3 0.624 4.582 3.960 -0.003 0.000 0.306 86 G C -2.287 172.667 174.900 0.090 0.000 1.320 86 G CA -0.704 44.348 45.100 -0.080 0.000 0.800 86 G HN 0.828 nan 8.290 nan 0.000 0.481 87 L N -0.096 121.263 121.223 0.226 0.000 2.388 87 L HA 0.787 5.126 4.340 -0.003 0.000 0.264 87 L C -0.586 176.433 176.870 0.250 0.000 0.998 87 L CA -0.709 54.291 54.840 0.267 0.000 0.817 87 L CB 2.657 44.858 42.059 0.237 0.000 1.338 87 L HN 0.696 nan 8.230 nan 0.000 0.414 88 E N 1.680 122.022 120.200 0.236 0.000 2.321 88 E HA 0.171 4.520 4.350 -0.003 0.000 0.278 88 E C -2.015 174.712 176.600 0.212 0.000 0.902 88 E CA -0.677 55.846 56.400 0.204 0.000 0.758 88 E CB 2.336 32.123 29.700 0.144 0.000 1.213 88 E HN 0.572 nan 8.360 nan 0.000 0.426 89 W N 5.077 126.379 121.300 0.004 0.000 2.361 89 W HA 0.394 5.053 4.660 -0.002 0.000 0.309 89 W C -1.057 175.368 176.519 -0.157 0.000 1.122 89 W CA -0.453 56.855 57.345 -0.063 0.000 1.208 89 W CB 1.280 30.728 29.460 -0.020 0.000 1.246 89 W HN 0.503 nan 8.180 nan 0.000 0.490 90 N N 4.221 122.459 118.700 -0.770 0.000 2.448 90 N HA 0.273 5.011 4.740 -0.003 0.000 0.279 90 N C -1.963 172.949 175.510 -0.997 0.000 1.025 90 N CA -0.068 52.559 53.050 -0.705 0.000 0.898 90 N CB 1.993 40.175 38.487 -0.508 0.000 1.303 90 N HN 0.253 nan 8.380 nan 0.000 0.495 91 S N 3.406 118.557 115.700 -0.916 0.000 2.548 91 S HA 0.493 4.962 4.470 -0.003 0.000 0.276 91 S C -1.195 173.136 174.600 -0.449 0.000 1.129 91 S CA -0.723 57.006 58.200 -0.784 0.000 0.931 91 S CB 0.493 63.177 63.200 -0.860 0.000 1.068 91 S HN 0.458 nan 8.310 nan 0.000 0.480 92 L N 4.628 125.727 121.223 -0.207 0.000 2.342 92 L HA 0.343 4.681 4.340 -0.003 0.000 0.285 92 L C 1.586 178.421 176.870 -0.058 0.000 1.095 92 L CA -0.396 54.376 54.840 -0.114 0.000 0.843 92 L CB 0.631 42.643 42.059 -0.079 0.000 1.201 92 L HN 0.940 nan 8.230 nan 0.000 0.445 93 A N 2.767 125.591 122.820 0.007 0.000 1.930 93 A HA -0.040 4.278 4.320 -0.003 0.000 0.217 93 A C 1.187 178.698 177.584 -0.121 0.000 1.175 93 A CA 1.819 53.892 52.037 0.061 0.000 0.627 93 A CB 0.037 19.085 19.000 0.081 0.000 0.815 93 A HN 0.664 nan 8.150 nan 0.000 0.443 94 T N -4.097 110.280 114.554 -0.294 0.000 2.681 94 T HA 0.312 4.661 4.350 -0.003 0.000 0.296 94 T C 0.053 174.607 174.700 -0.244 0.000 1.157 94 T CA -0.162 61.746 62.100 -0.321 0.000 1.025 94 T CB 0.795 69.267 68.868 -0.660 0.000 1.441 94 T HN 0.033 nan 8.240 nan 0.000 0.504 95 N N 0.628 119.278 118.700 -0.082 0.000 2.520 95 N HA 0.088 4.826 4.740 -0.003 0.000 0.185 95 N C 1.031 176.615 175.510 0.123 0.000 1.068 95 N CA 1.107 54.183 53.050 0.044 0.000 0.911 95 N CB -0.004 38.561 38.487 0.131 0.000 0.961 95 N HN 0.683 nan 8.380 nan 0.000 0.446 96 W N -1.603 119.729 121.300 0.053 0.000 2.714 96 W HA 0.474 5.133 4.660 -0.003 0.000 0.353 96 W C -0.739 175.822 176.519 0.070 0.000 0.999 96 W CA -0.416 56.963 57.345 0.057 0.000 1.629 96 W CB -0.265 29.223 29.460 0.046 0.000 1.106 96 W HN -0.187 nan 8.180 nan 0.000 0.545 97 L N 2.267 123.270 121.223 -0.367 0.000 2.470 97 L HA 0.545 4.883 4.340 -0.003 0.000 0.268 97 L C -0.490 176.294 176.870 -0.143 0.000 0.964 97 L CA -0.740 53.921 54.840 -0.297 0.000 0.839 97 L CB 2.174 43.822 42.059 -0.685 0.000 1.276 97 L HN -0.037 nan 8.230 nan 0.000 0.403 98 R N 3.529 124.009 120.500 -0.033 0.000 2.514 98 R HA 0.623 4.962 4.340 -0.003 0.000 0.301 98 R C -1.799 174.542 176.300 0.068 0.000 0.962 98 R CA -0.476 55.602 56.100 -0.035 0.000 0.882 98 R CB 1.427 31.680 30.300 -0.080 0.000 1.143 98 R HN 0.677 nan 8.270 nan 0.000 0.452 99 Y N 0.354 120.621 120.300 -0.055 0.000 2.576 99 Y HA 0.664 5.213 4.550 -0.002 0.000 0.346 99 Y C -1.245 174.655 175.900 0.000 0.000 1.018 99 Y CA -1.258 56.837 58.100 -0.008 0.000 1.050 99 Y CB 1.669 40.144 38.460 0.024 0.000 1.280 99 Y HN 0.403 nan 8.280 nan 0.000 0.474 100 R N 2.378 122.942 120.500 0.108 0.000 2.673 100 R HA 0.717 5.056 4.340 -0.003 0.000 0.281 100 R C -2.017 174.407 176.300 0.207 0.000 0.991 100 R CA -1.054 55.074 56.100 0.047 0.000 0.896 100 R CB 2.705 32.997 30.300 -0.013 0.000 1.201 100 R HN 0.832 nan 8.270 nan 0.000 0.457 101 L N 1.076 122.440 121.223 0.235 0.000 2.470 101 L HA 0.672 5.010 4.340 -0.003 0.000 0.268 101 L C -0.267 176.727 176.870 0.208 0.000 0.964 101 L CA -0.700 54.282 54.840 0.237 0.000 0.839 101 L CB 2.514 44.747 42.059 0.291 0.000 1.276 101 L HN 0.837 nan 8.230 nan 0.000 0.403 102 G N 0.779 109.681 108.800 0.170 0.000 2.690 102 G HA2 0.752 4.711 3.960 -0.003 0.000 0.293 102 G HA3 0.752 4.711 3.960 -0.003 0.000 0.293 102 G C -1.455 173.554 174.900 0.181 0.000 1.399 102 G CA -0.366 44.842 45.100 0.180 0.000 0.890 102 G HN 0.290 nan 8.290 nan 0.000 0.485 103 T N 1.190 115.864 114.554 0.200 0.000 2.928 103 T HA 0.547 4.896 4.350 -0.003 0.000 0.296 103 T C -1.444 173.399 174.700 0.237 0.000 1.000 103 T CA -0.476 61.753 62.100 0.214 0.000 0.989 103 T CB 1.951 70.926 68.868 0.179 0.000 1.005 103 T HN 0.395 nan 8.240 nan 0.000 0.442 104 D N 2.015 122.579 120.400 0.272 0.000 2.228 104 D HA 0.610 5.249 4.640 -0.003 0.000 0.247 104 D C 0.036 176.502 176.300 0.277 0.000 0.995 104 D CA -0.542 53.623 54.000 0.274 0.000 0.903 104 D CB 1.154 42.168 40.800 0.355 0.000 1.205 104 D HN 0.563 nan 8.370 nan 0.000 0.459 105 I N -1.599 119.108 120.570 0.228 0.000 2.493 105 I HA 0.942 5.110 4.170 -0.003 0.000 0.298 105 I C 0.313 176.583 176.117 0.255 0.000 0.998 105 I CA -0.650 60.800 61.300 0.250 0.000 1.137 105 I CB 2.045 40.165 38.000 0.200 0.000 1.310 105 I HN 0.399 nan 8.210 nan 0.000 0.445 106 G N 3.139 112.120 108.800 0.302 0.000 2.490 106 G HA2 0.532 4.490 3.960 -0.003 0.000 0.308 106 G HA3 0.532 4.490 3.960 -0.003 0.000 0.308 106 G C -2.014 173.010 174.900 0.208 0.000 1.286 106 G CA -0.501 44.772 45.100 0.290 0.000 0.825 106 G HN 0.742 nan 8.290 nan 0.000 0.479 107 V N -0.182 119.816 119.914 0.141 0.000 2.808 107 V HA 0.755 4.874 4.120 -0.003 0.000 0.308 107 V C -1.284 174.893 176.094 0.138 0.000 1.099 107 V CA -0.851 61.353 62.300 -0.160 0.000 0.920 107 V CB 1.689 33.053 31.823 -0.765 0.000 1.014 107 V HN 0.689 nan 8.190 nan 0.000 0.425 108 I N 6.167 126.771 120.570 0.056 0.000 2.406 108 I HA 0.924 5.093 4.170 -0.003 0.000 0.290 108 I C 0.509 176.732 176.117 0.178 0.000 0.999 108 I CA 0.246 61.671 61.300 0.208 0.000 1.124 108 I CB 1.672 39.816 38.000 0.240 0.000 1.289 108 I HN 1.019 nan 8.210 nan 0.000 0.441 109 G N 5.888 114.810 108.800 0.202 0.000 2.369 109 G HA2 0.037 3.996 3.960 -0.003 0.000 0.293 109 G HA3 0.037 3.996 3.960 -0.003 0.000 0.293 109 G C -2.873 172.128 174.900 0.167 0.000 1.301 109 G CA -0.735 44.472 45.100 0.178 0.000 0.913 109 G HN 0.291 nan 8.290 nan 0.000 0.540 110 P HA -0.016 nan 4.420 nan 0.000 0.217 110 P C 1.068 178.413 177.300 0.075 0.000 1.148 110 P CA 1.637 64.811 63.100 0.124 0.000 0.828 110 P CB 0.080 31.846 31.700 0.110 0.000 0.783 111 D N -0.930 119.512 120.400 0.070 0.000 2.309 111 D HA -0.090 4.549 4.640 -0.003 0.000 0.212 111 D C 1.831 178.156 176.300 0.041 0.000 0.968 111 D CA 1.101 55.138 54.000 0.062 0.000 0.882 111 D CB -0.670 40.185 40.800 0.091 0.000 0.918 111 D HN 0.126 nan 8.370 nan 0.000 0.503 112 A N -0.183 122.669 122.820 0.053 0.000 2.119 112 A HA 0.315 4.634 4.320 -0.003 0.000 0.217 112 A C 1.896 179.509 177.584 0.049 0.000 1.153 112 A CA 1.224 53.310 52.037 0.082 0.000 0.692 112 A CB -0.309 18.799 19.000 0.179 0.000 0.799 112 A HN 0.265 nan 8.150 nan 0.000 0.458 113 G N -2.286 106.516 108.800 0.003 0.000 2.136 113 G HA2 -0.152 3.807 3.960 -0.003 0.000 0.242 113 G HA3 -0.152 3.807 3.960 -0.003 0.000 0.242 113 G C 1.190 175.976 174.900 -0.189 0.000 0.989 113 G CA 0.719 45.770 45.100 -0.081 0.000 0.682 113 G HN 1.217 nan 8.290 nan 0.000 0.522 114 G N -0.235 108.437 108.800 -0.212 0.000 2.421 114 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.216 114 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.216 114 G C 1.427 175.584 174.900 -1.238 0.000 1.171 114 G CA 1.739 46.571 45.100 -0.446 0.000 0.775 114 G HN 0.736 nan 8.290 nan 0.000 0.543 115 Q N 0.022 118.823 119.800 -1.665 0.000 2.096 115 Q HA -0.167 4.172 4.340 -0.003 0.000 0.204 115 Q C 2.425 177.922 176.000 -0.839 0.000 0.982 115 Q CA 1.920 56.705 55.803 -1.696 0.000 0.850 115 Q CB -0.090 28.117 28.738 -0.886 0.000 0.901 115 Q HN 0.527 nan 8.270 nan 0.000 0.422 116 E N -0.389 119.504 120.200 -0.512 0.000 2.051 116 E HA -0.159 4.190 4.350 -0.003 0.000 0.192 116 E C 2.023 178.455 176.600 -0.280 0.000 0.991 116 E CA 1.535 57.751 56.400 -0.307 0.000 0.799 116 E CB -0.167 29.415 29.700 -0.196 0.000 0.748 116 E HN 0.165 nan 8.360 nan 0.000 0.449 117 V N 0.752 120.499 119.914 -0.277 0.000 2.295 117 V HA -0.284 3.835 4.120 -0.003 0.000 0.246 117 V C 2.464 178.423 176.094 -0.225 0.000 1.049 117 V CA 2.070 64.252 62.300 -0.196 0.000 1.024 117 V CB -0.465 31.278 31.823 -0.134 0.000 0.648 117 V HN 0.291 nan 8.190 nan 0.000 0.447 118 Q N -0.175 119.427 119.800 -0.330 0.000 2.079 118 Q HA -0.215 4.124 4.340 -0.003 0.000 0.200 118 Q C 2.194 177.893 176.000 -0.501 0.000 0.974 118 Q CA 1.732 57.307 55.803 -0.379 0.000 0.840 118 Q CB -0.064 28.519 28.738 -0.259 0.000 0.898 118 Q HN 0.628 nan 8.270 nan 0.000 0.430 119 N N 0.627 119.066 118.700 -0.436 0.000 2.104 119 N HA -0.209 4.530 4.740 -0.003 0.000 0.190 119 N C 1.624 177.035 175.510 -0.165 0.000 1.024 119 N CA 1.384 54.262 53.050 -0.286 0.000 0.853 119 N CB -0.383 37.955 38.487 -0.250 0.000 1.008 119 N HN 0.251 nan 8.380 nan 0.000 0.424 120 R N 0.683 121.088 120.500 -0.159 0.000 2.083 120 R HA -0.092 4.247 4.340 -0.003 0.000 0.237 120 R C 1.947 178.219 176.300 -0.047 0.000 1.137 120 R CA 1.671 57.718 56.100 -0.089 0.000 0.951 120 R CB -0.335 29.913 30.300 -0.088 0.000 0.851 120 R HN 0.202 nan 8.270 nan 0.000 0.434 121 A N 0.470 123.256 122.820 -0.057 0.000 1.877 121 A HA -0.195 4.123 4.320 -0.003 0.000 0.216 121 A C 1.953 179.607 177.584 0.118 0.000 1.186 121 A CA 1.696 53.746 52.037 0.021 0.000 0.620 121 A CB -0.977 18.034 19.000 0.020 0.000 0.822 121 A HN 0.618 nan 8.150 nan 0.000 0.443 122 H N -1.445 117.586 119.070 -0.064 0.000 2.321 122 H HA -0.122 4.433 4.556 -0.003 0.000 0.300 122 H C 2.470 177.758 175.328 -0.066 0.000 1.087 122 H CA 1.294 57.292 56.048 -0.083 0.000 1.319 122 H CB -0.005 29.668 29.762 -0.149 0.000 1.379 122 H HN 0.463 nan 8.280 nan 0.000 0.501 123 R N 1.170 121.710 120.500 0.067 0.000 2.083 123 R HA -0.136 4.202 4.340 -0.003 0.000 0.237 123 R C 2.255 178.562 176.300 0.013 0.000 1.137 123 R CA 1.434 57.545 56.100 0.018 0.000 0.951 123 R CB -0.212 30.085 30.300 -0.005 0.000 0.851 123 R HN 0.280 nan 8.270 nan 0.000 0.434 124 I N 1.225 121.805 120.570 0.017 0.000 2.208 124 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 124 I C 2.193 178.319 176.117 0.014 0.000 1.097 124 I CA 1.413 62.721 61.300 0.013 0.000 1.363 124 I CB -0.212 37.797 38.000 0.014 0.000 1.051 124 I HN 0.362 nan 8.210 nan 0.000 0.413 125 I N -1.843 118.739 120.570 0.020 0.000 3.684 125 I HA 0.353 4.522 4.170 -0.003 0.000 0.304 125 I C 1.384 177.494 176.117 -0.011 0.000 1.278 125 I CA 0.580 61.884 61.300 0.007 0.000 1.272 125 I CB -0.174 37.832 38.000 0.009 0.000 1.029 125 I HN 0.246 nan 8.210 nan 0.000 0.458 126 G N 1.525 110.318 108.800 -0.011 0.000 2.147 126 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.244 126 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.244 126 G C 0.354 175.226 174.900 -0.046 0.000 1.005 126 G CA 0.091 45.178 45.100 -0.020 0.000 0.713 126 G HN 0.950 nan 8.290 nan 0.000 0.515 127 A N -0.437 122.332 122.820 -0.085 0.000 2.304 127 A HA 0.676 4.995 4.320 -0.003 0.000 0.271 127 A C 0.554 178.057 177.584 -0.136 0.000 1.091 127 A CA -0.253 51.678 52.037 -0.177 0.000 0.812 127 A CB 0.513 19.259 19.000 -0.424 0.000 1.056 127 A HN 0.303 nan 8.150 nan 0.000 0.489 128 E N 0.972 121.088 120.200 -0.140 0.000 2.349 128 E HA 0.232 4.580 4.350 -0.003 0.000 0.265 128 E C 0.028 176.568 176.600 -0.099 0.000 1.064 128 E CA -0.335 56.022 56.400 -0.072 0.000 0.886 128 E CB 0.783 30.474 29.700 -0.015 0.000 1.036 128 E HN 0.637 nan 8.360 nan 0.000 0.413 129 K N 1.063 121.452 120.400 -0.017 0.000 2.168 129 K HA 0.220 4.539 4.320 -0.003 0.000 0.258 129 K C -0.616 176.006 176.600 0.037 0.000 1.010 129 K CA -0.346 55.938 56.287 -0.006 0.000 0.929 129 K CB 0.417 32.917 32.500 -0.000 0.000 0.998 129 K HN 0.399 nan 8.250 nan 0.000 0.479 130 Y N 1.430 121.835 120.300 0.175 0.000 2.404 130 Y HA 0.144 4.693 4.550 -0.003 0.000 0.344 130 Y C -1.309 174.605 175.900 0.024 0.000 0.970 130 Y CA -2.470 55.685 58.100 0.093 0.000 1.180 130 Y CB 1.269 39.741 38.460 0.019 0.000 1.138 130 Y HN 0.622 nan 8.280 nan 0.000 0.510 131 P HA -0.177 nan 4.420 nan 0.000 0.223 131 P C 1.093 178.459 177.300 0.110 0.000 1.151 131 P CA 1.143 64.325 63.100 0.137 0.000 0.787 131 P CB 0.244 32.014 31.700 0.118 0.000 0.788 132 A N -1.453 121.423 122.820 0.094 0.000 2.248 132 A HA -0.060 4.258 4.320 -0.003 0.000 0.210 132 A C 1.880 179.488 177.584 0.040 0.000 1.174 132 A CA 0.186 52.290 52.037 0.111 0.000 0.750 132 A CB -1.720 17.418 19.000 0.231 0.000 0.780 132 A HN 0.185 nan 8.150 nan 0.000 0.478 133 W N 0.797 121.990 121.300 -0.179 0.000 2.364 133 W HA -0.259 4.399 4.660 -0.003 0.000 0.281 133 W C 2.644 179.149 176.519 -0.024 0.000 1.219 133 W CA 1.375 58.618 57.345 -0.170 0.000 1.220 133 W CB 0.047 29.338 29.460 -0.280 0.000 1.127 133 W HN 0.705 nan 8.180 nan 0.000 0.556 134 Q N -0.762 119.158 119.800 0.200 0.000 2.226 134 Q HA -0.199 4.140 4.340 -0.003 0.000 0.204 134 Q C 0.792 176.864 176.000 0.119 0.000 0.975 134 Q CA 1.705 57.592 55.803 0.139 0.000 0.866 134 Q CB -0.388 28.407 28.738 0.096 0.000 0.915 134 Q HN 0.104 nan 8.270 nan 0.000 0.440 135 D N 1.318 121.785 120.400 0.111 0.000 2.525 135 D HA 0.037 4.675 4.640 -0.003 0.000 0.229 135 D C -0.286 176.059 176.300 0.075 0.000 1.202 135 D CA -0.315 53.730 54.000 0.076 0.000 0.828 135 D CB 0.154 40.983 40.800 0.049 0.000 1.008 135 D HN 0.466 nan 8.370 nan 0.000 0.493 136 Q N -0.117 119.764 119.800 0.135 0.000 2.584 136 Q HA 0.034 4.373 4.340 -0.003 0.000 0.235 136 Q C 0.284 176.335 176.000 0.086 0.000 1.079 136 Q CA -0.336 55.553 55.803 0.142 0.000 0.977 136 Q CB 0.945 29.889 28.738 0.344 0.000 1.293 136 Q HN 0.012 nan 8.270 nan 0.000 0.553 137 I N 2.326 122.925 120.570 0.048 0.000 2.752 137 I HA -0.111 4.058 4.170 -0.003 0.000 0.289 137 I C 1.034 177.201 176.117 0.084 0.000 1.197 137 I CA 0.611 61.901 61.300 -0.015 0.000 1.432 137 I CB -0.518 37.399 38.000 -0.137 0.000 1.359 137 I HN 0.863 nan 8.210 nan 0.000 0.571 138 E N 6.847 127.096 120.200 0.082 0.000 2.392 138 E HA 0.106 4.454 4.350 -0.003 0.000 0.256 138 E C -0.325 176.410 176.600 0.224 0.000 1.145 138 E CA -0.774 55.712 56.400 0.142 0.000 0.929 138 E CB 0.523 30.294 29.700 0.119 0.000 0.998 138 E HN 0.405 nan 8.360 nan 0.000 0.442 139 N N 1.716 120.516 118.700 0.166 0.000 2.412 139 N HA 0.006 4.744 4.740 -0.003 0.000 0.258 139 N C -0.587 174.968 175.510 0.074 0.000 1.236 139 N CA 0.470 53.588 53.050 0.114 0.000 0.882 139 N CB 0.516 39.080 38.487 0.128 0.000 1.066 139 N HN 0.453 nan 8.380 nan 0.000 0.465 140 R N 2.550 122.986 120.500 -0.107 0.000 2.515 140 R HA 0.226 4.564 4.340 -0.003 0.000 0.291 140 R C -1.384 174.761 176.300 -0.257 0.000 1.046 140 R CA -0.533 55.400 56.100 -0.278 0.000 0.914 140 R CB 0.701 30.471 30.300 -0.884 0.000 1.191 140 R HN 0.432 nan 8.270 nan 0.000 0.435 141 Y N 1.789 122.039 120.300 -0.084 0.000 2.320 141 Y HA 0.669 5.217 4.550 -0.002 0.000 0.324 141 Y C 1.080 176.971 175.900 -0.016 0.000 1.190 141 Y CA 0.884 58.982 58.100 -0.004 0.000 1.215 141 Y CB 2.220 40.697 38.460 0.030 0.000 1.221 141 Y HN 0.840 nan 8.280 nan 0.000 0.486 142 G N 1.066 109.979 108.800 0.190 0.000 2.490 142 G HA2 0.420 4.379 3.960 -0.003 0.000 0.308 142 G HA3 0.420 4.379 3.960 -0.003 0.000 0.308 142 G C -2.269 172.789 174.900 0.263 0.000 1.286 142 G CA -0.794 44.404 45.100 0.163 0.000 0.825 142 G HN 0.571 nan 8.290 nan 0.000 0.479 143 Y N -0.924 119.434 120.300 0.098 0.000 2.545 143 Y HA 0.839 5.388 4.550 -0.003 0.000 0.348 143 Y C -0.180 175.798 175.900 0.131 0.000 1.002 143 Y CA -0.854 57.323 58.100 0.129 0.000 1.039 143 Y CB 1.804 40.322 38.460 0.096 0.000 1.271 143 Y HN 0.806 nan 8.280 nan 0.000 0.467 144 T N 0.256 114.901 114.554 0.152 0.000 2.829 144 T HA 0.886 5.234 4.350 -0.003 0.000 0.280 144 T C -0.720 174.113 174.700 0.221 0.000 0.999 144 T CA -0.494 61.644 62.100 0.064 0.000 0.983 144 T CB 1.361 70.323 68.868 0.156 0.000 0.968 144 T HN 1.263 nan 8.240 nan 0.000 0.446 145 A N 3.159 126.081 122.820 0.169 0.000 2.303 145 A HA 0.755 5.073 4.320 -0.003 0.000 0.320 145 A C -0.251 177.383 177.584 0.083 0.000 1.192 145 A CA -0.913 51.237 52.037 0.188 0.000 0.821 145 A CB 0.773 19.913 19.000 0.233 0.000 1.188 145 A HN 0.854 nan 8.150 nan 0.000 0.492 146 K N 1.120 121.575 120.400 0.090 0.000 2.371 146 K HA 0.712 5.031 4.320 -0.003 0.000 0.251 146 K C -0.295 176.347 176.600 0.071 0.000 0.934 146 K CA -0.610 55.705 56.287 0.047 0.000 0.798 146 K CB 2.758 35.297 32.500 0.066 0.000 1.204 146 K HN 0.874 nan 8.250 nan 0.000 0.427 147 G N 1.499 110.330 108.800 0.051 0.000 2.733 147 G HA2 0.653 4.612 3.960 -0.003 0.000 0.297 147 G HA3 0.653 4.612 3.960 -0.003 0.000 0.297 147 G C -1.726 173.225 174.900 0.086 0.000 1.422 147 G CA -0.586 44.568 45.100 0.089 0.000 0.942 147 G HN 0.480 nan 8.290 nan 0.000 0.510 148 M N 2.017 121.684 119.600 0.112 0.000 2.378 148 M HA 0.693 5.171 4.480 -0.003 0.000 0.289 148 M C -1.874 174.504 176.300 0.131 0.000 1.136 148 M CA -0.956 54.407 55.300 0.105 0.000 0.917 148 M CB 2.444 35.090 32.600 0.076 0.000 1.669 148 M HN 0.606 nan 8.290 nan 0.000 0.461 149 V N 3.053 123.037 119.914 0.115 0.000 2.656 149 V HA 0.841 4.959 4.120 -0.003 0.000 0.307 149 V C -1.463 174.688 176.094 0.095 0.000 1.051 149 V CA -0.057 62.315 62.300 0.119 0.000 0.893 149 V CB 2.309 34.197 31.823 0.108 0.000 0.999 149 V HN 0.913 nan 8.190 nan 0.000 0.426 150 S N 5.969 121.721 115.700 0.085 0.000 2.547 150 S HA 0.710 5.179 4.470 -0.003 0.000 0.281 150 S C -0.962 173.700 174.600 0.104 0.000 1.118 150 S CA -0.660 57.587 58.200 0.078 0.000 0.947 150 S CB 1.312 64.542 63.200 0.051 0.000 1.053 150 S HN 0.746 nan 8.310 nan 0.000 0.482 151 L N 3.226 124.519 121.223 0.118 0.000 2.418 151 L HA 0.501 4.839 4.340 -0.003 0.000 0.265 151 L C 0.913 177.887 176.870 0.173 0.000 1.143 151 L CA -0.421 54.524 54.840 0.176 0.000 0.809 151 L CB 1.316 43.477 42.059 0.170 0.000 1.124 151 L HN 0.885 nan 8.230 nan 0.000 0.456 152 T N -1.894 112.791 114.554 0.218 0.000 3.584 152 T HA 0.302 4.651 4.350 -0.003 0.000 0.259 152 T C -2.377 172.409 174.700 0.143 0.000 1.009 152 T CA -1.300 60.959 62.100 0.266 0.000 1.103 152 T CB -0.004 69.031 68.868 0.277 0.000 1.099 152 T HN 0.273 nan 8.240 nan 0.000 0.539 153 P HA 0.559 nan 4.420 nan 0.000 0.271 153 P C -0.604 176.667 177.300 -0.048 0.000 1.220 153 P CA 0.059 63.186 63.100 0.045 0.000 0.768 153 P CB 1.040 32.785 31.700 0.074 0.000 0.848 154 A N 3.533 126.359 122.820 0.010 0.000 2.606 154 A HA 0.758 5.077 4.320 -0.003 0.000 0.293 154 A C -1.543 176.057 177.584 0.026 0.000 1.082 154 A CA -0.655 51.384 52.037 0.003 0.000 0.685 154 A CB 1.341 20.380 19.000 0.064 0.000 1.284 154 A HN 0.539 nan 8.150 nan 0.000 0.408 155 I N 0.246 120.829 120.570 0.021 0.000 2.828 155 I HA 0.509 4.677 4.170 -0.003 0.000 0.302 155 I C -1.557 174.575 176.117 0.025 0.000 1.101 155 I CA -0.568 60.746 61.300 0.022 0.000 1.031 155 I CB 2.181 40.190 38.000 0.014 0.000 1.231 155 I HN 0.602 nan 8.210 nan 0.000 0.427 156 D N 7.326 127.740 120.400 0.024 0.000 2.233 156 D HA 0.492 5.131 4.640 -0.003 0.000 0.240 156 D C -0.726 175.589 176.300 0.025 0.000 1.074 156 D CA 0.243 54.257 54.000 0.024 0.000 0.838 156 D CB 2.136 42.949 40.800 0.021 0.000 1.124 156 D HN 0.301 nan 8.370 nan 0.000 0.475 157 I N 3.244 123.833 120.570 0.030 0.000 2.521 157 I HA 0.132 4.301 4.170 -0.003 0.000 0.277 157 I C 0.283 176.423 176.117 0.039 0.000 1.054 157 I CA -0.411 60.908 61.300 0.031 0.000 1.117 157 I CB 0.882 38.900 38.000 0.030 0.000 1.217 157 I HN 0.303 nan 8.210 nan 0.000 0.469 158 L N 6.253 127.497 121.223 0.035 0.000 3.597 158 L HA -0.284 4.055 4.340 -0.003 0.000 0.440 158 L C 1.215 178.116 176.870 0.052 0.000 1.277 158 L CA 0.752 55.616 54.840 0.040 0.000 0.852 158 L CB -1.637 40.445 42.059 0.039 0.000 1.708 158 L HN 1.074 nan 8.230 nan 0.000 0.885 159 G N -1.738 107.090 108.800 0.047 0.000 2.179 159 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.260 159 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.260 159 G C 0.132 175.069 174.900 0.061 0.000 0.977 159 G CA 0.110 45.241 45.100 0.052 0.000 0.641 159 G HN 0.394 nan 8.290 nan 0.000 0.533 160 V N 1.820 121.775 119.914 0.069 0.000 2.370 160 V HA 0.446 4.564 4.120 -0.003 0.000 0.283 160 V C 0.379 176.498 176.094 0.042 0.000 1.023 160 V CA -1.076 61.271 62.300 0.078 0.000 0.857 160 V CB 1.669 33.566 31.823 0.124 0.000 0.985 160 V HN 0.418 nan 8.190 nan 0.000 0.443 161 N N 3.962 122.670 118.700 0.013 0.000 2.455 161 N HA 0.464 5.202 4.740 -0.003 0.000 0.280 161 N C -0.845 174.690 175.510 0.042 0.000 1.055 161 N CA -0.188 52.874 53.050 0.020 0.000 0.961 161 N CB 2.019 40.507 38.487 0.001 0.000 1.121 161 N HN 0.603 nan 8.380 nan 0.000 0.476 162 V N 0.606 120.549 119.914 0.049 0.000 2.588 162 V HA 0.963 5.082 4.120 -0.003 0.000 0.304 162 V C 0.057 176.171 176.094 0.033 0.000 1.042 162 V CA -0.555 61.778 62.300 0.056 0.000 0.877 162 V CB 1.123 32.972 31.823 0.044 0.000 0.996 162 V HN 0.677 nan 8.190 nan 0.000 0.425 163 G N 3.289 112.101 108.800 0.019 0.000 2.672 163 G HA2 0.743 4.701 3.960 -0.003 0.000 0.292 163 G HA3 0.743 4.701 3.960 -0.003 0.000 0.292 163 G C -2.033 172.607 174.900 -0.434 0.000 1.375 163 G CA -0.761 44.186 45.100 -0.255 0.000 0.890 163 G HN 1.181 nan 8.290 nan 0.000 0.476 164 F N 0.865 120.301 119.950 -0.857 0.000 2.518 164 F HA 0.712 5.237 4.527 -0.003 0.000 0.323 164 F C -1.716 173.679 175.800 -0.675 0.000 1.129 164 F CA -1.799 55.881 58.000 -0.532 0.000 0.920 164 F CB 1.692 40.554 39.000 -0.230 0.000 1.160 164 F HN 0.384 nan 8.300 nan 0.000 0.440 165 Y N 6.813 126.816 120.300 -0.496 0.000 2.787 165 Y HA 0.365 4.913 4.550 -0.003 0.000 0.352 165 Y C -2.509 173.101 175.900 -0.483 0.000 1.027 165 Y CA -2.502 55.366 58.100 -0.387 0.000 1.219 165 Y CB 0.456 38.812 38.460 -0.173 0.000 1.110 165 Y HN 0.375 nan 8.280 nan 0.000 0.614 166 P HA 0.163 nan 4.420 nan 0.000 0.275 166 P C -0.636 176.624 177.300 -0.067 0.000 1.227 166 P CA -0.137 62.768 63.100 -0.325 0.000 0.781 166 P CB 1.724 33.237 31.700 -0.312 0.000 0.906 167 E N 1.246 121.455 120.200 0.015 0.000 2.390 167 E HA 0.593 4.942 4.350 -0.003 0.000 0.277 167 E C -1.699 174.962 176.600 0.101 0.000 0.939 167 E CA -1.117 55.327 56.400 0.072 0.000 0.769 167 E CB 1.242 31.004 29.700 0.103 0.000 1.251 167 E HN 0.047 nan 8.360 nan 0.000 0.450 168 V N 1.484 121.464 119.914 0.110 0.000 2.604 168 V HA 0.749 4.868 4.120 -0.003 0.000 0.305 168 V C -0.566 175.602 176.094 0.124 0.000 1.043 168 V CA -0.617 61.761 62.300 0.130 0.000 0.888 168 V CB 1.820 33.709 31.823 0.111 0.000 0.995 168 V HN 0.793 nan 8.190 nan 0.000 0.429 169 S N 2.045 117.829 115.700 0.141 0.000 2.599 169 S HA 0.945 5.414 4.470 -0.003 0.000 0.294 169 S C -0.529 174.133 174.600 0.103 0.000 1.094 169 S CA -0.434 57.845 58.200 0.132 0.000 0.931 169 S CB 2.037 65.349 63.200 0.186 0.000 1.093 169 S HN 1.188 nan 8.310 nan 0.000 0.488 170 A N 1.490 124.317 122.820 0.011 0.000 2.488 170 A HA 0.771 5.089 4.320 -0.003 0.000 0.298 170 A C -1.539 175.910 177.584 -0.226 0.000 1.044 170 A CA -0.536 51.450 52.037 -0.086 0.000 0.693 170 A CB 1.200 20.193 19.000 -0.012 0.000 1.272 170 A HN 0.587 nan 8.150 nan 0.000 0.402 171 V N 1.250 120.891 119.914 -0.455 0.000 2.656 171 V HA 0.885 5.003 4.120 -0.003 0.000 0.307 171 V C 0.577 176.523 176.094 -0.246 0.000 1.051 171 V CA 0.189 62.242 62.300 -0.412 0.000 0.893 171 V CB 1.964 33.350 31.823 -0.729 0.000 0.999 171 V HN 1.474 nan 8.190 nan 0.000 0.426 172 G N 1.126 109.853 108.800 -0.122 0.000 2.733 172 G HA2 0.918 4.876 3.960 -0.003 0.000 0.288 172 G HA3 0.918 4.876 3.960 -0.003 0.000 0.288 172 G C -0.279 174.508 174.900 -0.188 0.000 1.373 172 G CA -0.100 44.945 45.100 -0.090 0.000 0.895 172 G HN 1.538 nan 8.290 nan 0.000 0.479 173 G N -0.279 108.358 108.800 -0.271 0.000 2.316 173 G HA2 0.211 4.170 3.960 -0.003 0.000 0.349 173 G HA3 0.211 4.170 3.960 -0.003 0.000 0.349 173 G C 0.174 174.819 174.900 -0.424 0.000 1.274 173 G CA 0.388 45.052 45.100 -0.726 0.000 1.018 173 G HN 1.458 nan 8.290 nan 0.000 0.486 174 N N 0.081 118.494 118.700 -0.479 0.000 2.230 174 N HA 0.189 4.927 4.740 -0.003 0.000 0.202 174 N C 1.555 176.857 175.510 -0.348 0.000 1.119 174 N CA 0.644 53.526 53.050 -0.281 0.000 0.851 174 N CB 0.338 38.721 38.487 -0.173 0.000 0.990 174 N HN 0.526 nan 8.380 nan 0.000 0.497 175 L N -1.491 119.483 121.223 -0.415 0.000 2.519 175 L HA 0.435 4.773 4.340 -0.003 0.000 0.194 175 L C -0.344 176.027 176.870 -0.831 0.000 1.072 175 L CA 0.436 54.899 54.840 -0.629 0.000 0.845 175 L CB 0.023 41.690 42.059 -0.654 0.000 1.138 175 L HN -0.134 nan 8.230 nan 0.000 0.487 176 F N -0.354 119.462 119.950 -0.223 0.000 2.565 176 F HA 0.605 5.130 4.527 -0.002 0.000 0.313 176 F C -0.332 175.386 175.800 -0.137 0.000 1.091 176 F CA -0.592 57.325 58.000 -0.138 0.000 0.915 176 F CB 1.919 40.850 39.000 -0.115 0.000 1.208 176 F HN -0.167 nan 8.300 nan 0.000 0.453 177 Q N 3.261 123.139 119.800 0.131 0.000 2.280 177 Q HA 0.524 4.862 4.340 -0.003 0.000 0.259 177 Q C -1.965 174.116 176.000 0.135 0.000 0.964 177 Q CA -0.722 55.094 55.803 0.023 0.000 0.844 177 Q CB 2.255 30.989 28.738 -0.006 0.000 1.334 177 Q HN 0.702 nan 8.270 nan 0.000 0.423 178 Y N 1.469 121.791 120.300 0.036 0.000 2.656 178 Y HA 0.767 5.315 4.550 -0.003 0.000 0.334 178 Y C -2.389 173.529 175.900 0.030 0.000 1.179 178 Y CA -1.425 56.690 58.100 0.025 0.000 1.050 178 Y CB 1.178 39.642 38.460 0.007 0.000 1.308 178 Y HN 0.502 nan 8.280 nan 0.000 0.456 179 L N 2.308 123.724 121.223 0.323 0.000 2.376 179 L HA 0.966 5.305 4.340 -0.003 0.000 0.275 179 L C -0.415 176.636 176.870 0.301 0.000 0.987 179 L CA -0.238 54.752 54.840 0.252 0.000 0.828 179 L CB 1.702 43.865 42.059 0.174 0.000 1.249 179 L HN 1.022 nan 8.230 nan 0.000 0.409 180 G N 3.449 112.419 108.800 0.284 0.000 2.481 180 G HA2 0.650 4.609 3.960 -0.003 0.000 0.315 180 G HA3 0.650 4.609 3.960 -0.003 0.000 0.315 180 G C -1.997 172.982 174.900 0.131 0.000 1.231 180 G CA -0.484 44.667 45.100 0.085 0.000 0.968 180 G HN 0.674 nan 8.290 nan 0.000 0.482 181 Y N -1.185 119.073 120.300 -0.070 0.000 2.513 181 Y HA 0.836 5.384 4.550 -0.002 0.000 0.340 181 Y C 0.162 175.966 175.900 -0.161 0.000 1.055 181 Y CA -0.978 57.078 58.100 -0.074 0.000 1.020 181 Y CB 1.711 40.148 38.460 -0.040 0.000 1.301 181 Y HN 1.038 nan 8.280 nan 0.000 0.453 182 G N 0.334 109.109 108.800 -0.041 0.000 2.489 182 G HA2 0.796 4.754 3.960 -0.003 0.000 0.305 182 G HA3 0.796 4.754 3.960 -0.003 0.000 0.305 182 G C -2.097 172.782 174.900 -0.035 0.000 1.311 182 G CA -0.476 44.512 45.100 -0.186 0.000 0.813 182 G HN 1.397 nan 8.290 nan 0.000 0.480 183 A N -1.174 121.648 122.820 0.004 0.000 2.604 183 A HA 0.902 5.221 4.320 -0.003 0.000 0.295 183 A C -0.680 177.042 177.584 0.230 0.000 1.067 183 A CA -0.299 51.770 52.037 0.052 0.000 0.683 183 A CB 1.638 20.626 19.000 -0.019 0.000 1.281 183 A HN 1.190 nan 8.150 nan 0.000 0.407 184 T N 0.966 115.651 114.554 0.217 0.000 2.876 184 T HA 0.663 5.011 4.350 -0.003 0.000 0.289 184 T C -0.319 174.575 174.700 0.324 0.000 1.014 184 T CA -0.342 61.933 62.100 0.291 0.000 0.986 184 T CB 1.448 70.419 68.868 0.172 0.000 1.021 184 T HN 1.576 nan 8.240 nan 0.000 0.458 185 V N -0.269 119.838 119.914 0.322 0.000 2.581 185 V HA 1.045 5.164 4.120 -0.003 0.000 0.303 185 V C -0.337 175.932 176.094 0.292 0.000 1.041 185 V CA -1.093 61.385 62.300 0.297 0.000 0.907 185 V CB 1.028 32.992 31.823 0.235 0.000 0.994 185 V HN 1.174 nan 8.190 nan 0.000 0.442 186 A N 4.463 127.461 122.820 0.297 0.000 2.549 186 A HA 0.952 5.270 4.320 -0.003 0.000 0.297 186 A C -1.071 176.609 177.584 0.161 0.000 1.061 186 A CA -0.660 51.516 52.037 0.232 0.000 0.690 186 A CB 1.894 21.001 19.000 0.177 0.000 1.287 186 A HN 2.126 nan 8.150 nan 0.000 0.402 187 L N -0.599 120.691 121.223 0.113 0.000 2.388 187 L HA 1.092 5.430 4.340 -0.003 0.000 0.264 187 L C -0.042 176.867 176.870 0.065 0.000 0.998 187 L CA 0.109 55.005 54.840 0.093 0.000 0.817 187 L CB 2.012 44.137 42.059 0.110 0.000 1.338 187 L HN 1.679 nan 8.230 nan 0.000 0.414 188 G N 1.237 110.032 108.800 -0.008 0.000 2.349 188 G HA2 0.225 4.184 3.960 -0.003 0.000 0.294 188 G HA3 0.225 4.184 3.960 -0.003 0.000 0.294 188 G C -0.763 173.878 174.900 -0.431 0.000 1.380 188 G CA -0.120 44.812 45.100 -0.280 0.000 0.811 188 G HN 1.003 nan 8.290 nan 0.000 0.519 189 N N -0.513 117.700 118.700 -0.812 0.000 2.270 189 N HA 0.177 4.915 4.740 -0.003 0.000 0.198 189 N C -0.450 174.928 175.510 -0.220 0.000 1.117 189 N CA 0.253 53.035 53.050 -0.445 0.000 0.845 189 N CB 1.068 39.282 38.487 -0.455 0.000 0.980 189 N HN 0.462 nan 8.380 nan 0.000 0.486 190 D N -0.020 120.274 120.400 -0.177 0.000 2.686 190 D HA 0.174 4.812 4.640 -0.003 0.000 0.249 190 D C 0.756 177.011 176.300 -0.075 0.000 1.260 190 D CA -0.637 53.306 54.000 -0.096 0.000 0.910 190 D CB 1.976 42.735 40.800 -0.067 0.000 1.323 190 D HN -0.028 nan 8.370 nan 0.000 0.561 191 K N 1.744 122.106 120.400 -0.064 0.000 2.063 191 K HA -0.158 4.161 4.320 -0.003 0.000 0.208 191 K C 1.053 177.601 176.600 -0.085 0.000 1.048 191 K CA 1.747 58.008 56.287 -0.043 0.000 0.928 191 K CB 0.077 32.564 32.500 -0.023 0.000 0.713 191 K HN 0.452 nan 8.250 nan 0.000 0.442 192 T N 0.856 115.326 114.554 -0.140 0.000 2.737 192 T HA -0.121 4.227 4.350 -0.003 0.000 0.265 192 T C 1.397 175.971 174.700 -0.211 0.000 1.038 192 T CA 1.206 63.157 62.100 -0.248 0.000 1.144 192 T CB -0.391 68.224 68.868 -0.421 0.000 0.866 192 T HN 0.256 nan 8.240 nan 0.000 0.434 193 F N 3.166 122.915 119.950 -0.334 0.000 2.134 193 F HA -0.078 4.447 4.527 -0.004 0.000 0.299 193 F C 1.934 177.541 175.800 -0.323 0.000 1.097 193 F CA 0.772 58.578 58.000 -0.323 0.000 1.264 193 F CB -0.878 37.936 39.000 -0.310 0.000 1.001 193 F HN 0.036 nan 8.300 nan 0.000 0.479 194 N N 0.199 118.698 118.700 -0.334 0.000 2.149 194 N HA -0.177 4.561 4.740 -0.003 0.000 0.188 194 N C 2.013 177.079 175.510 -0.740 0.000 1.019 194 N CA 1.678 54.465 53.050 -0.440 0.000 0.857 194 N CB -0.690 37.721 38.487 -0.126 0.000 0.997 194 N HN 0.429 nan 8.380 nan 0.000 0.426 195 S N -1.065 114.215 115.700 -0.699 0.000 2.593 195 S HA 0.022 4.491 4.470 -0.003 0.000 0.217 195 S C 0.389 174.605 174.600 -0.641 0.000 0.966 195 S CA -0.176 57.418 58.200 -1.010 0.000 0.914 195 S CB 0.099 63.033 63.200 -0.443 0.000 0.776 195 S HN 0.029 nan 8.310 nan 0.000 0.523 196 D N 2.744 122.849 120.400 -0.490 0.000 2.517 196 D HA 0.314 4.953 4.640 -0.003 0.000 0.220 196 D C -0.360 175.681 176.300 -0.432 0.000 1.158 196 D CA -0.135 53.670 54.000 -0.325 0.000 0.992 196 D CB -0.444 40.282 40.800 -0.125 0.000 1.058 196 D HN 0.304 nan 8.370 nan 0.000 0.516 197 N N 0.934 119.367 118.700 -0.446 0.000 2.890 197 N HA 0.838 5.576 4.740 -0.003 0.000 0.317 197 N C -0.071 175.191 175.510 -0.414 0.000 1.355 197 N CA -0.784 51.949 53.050 -0.528 0.000 0.803 197 N CB 1.886 40.041 38.487 -0.553 0.000 1.465 197 N HN 0.355 nan 8.380 nan 0.000 0.591 198 G N -0.467 108.001 108.800 -0.554 0.000 2.358 198 G HA2 0.450 4.408 3.960 -0.003 0.000 0.301 198 G HA3 0.450 4.408 3.960 -0.003 0.000 0.301 198 G C -2.155 172.381 174.900 -0.606 0.000 1.539 198 G CA -0.749 44.119 45.100 -0.386 0.000 0.893 198 G HN 0.271 nan 8.290 nan 0.000 0.636 199 F N 0.236 120.144 119.950 -0.070 0.000 2.593 199 F HA 0.773 5.299 4.527 -0.002 0.000 0.320 199 F C 1.200 176.981 175.800 -0.033 0.000 1.060 199 F CA 0.502 58.466 58.000 -0.060 0.000 0.940 199 F CB 1.981 40.928 39.000 -0.089 0.000 1.268 199 F HN 1.512 nan 8.300 nan 0.000 0.475 200 G N 1.104 110.000 108.800 0.160 0.000 2.622 200 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.307 200 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.307 200 G C 0.688 175.623 174.900 0.060 0.000 1.226 200 G CA 0.469 45.607 45.100 0.064 0.000 0.997 200 G HN 0.694 nan 8.290 nan 0.000 0.551 201 L N 0.579 121.863 121.223 0.102 0.000 2.610 201 L HA 0.191 4.529 4.340 -0.003 0.000 0.232 201 L C 2.012 178.915 176.870 0.056 0.000 1.149 201 L CA 0.022 54.893 54.840 0.051 0.000 0.872 201 L CB -0.211 41.854 42.059 0.010 0.000 0.992 201 L HN 0.316 nan 8.230 nan 0.000 0.447 202 L N -0.625 120.644 121.223 0.077 0.000 2.667 202 L HA 0.156 4.494 4.340 -0.003 0.000 0.232 202 L C 1.299 178.137 176.870 -0.054 0.000 1.138 202 L CA 0.331 55.189 54.840 0.029 0.000 0.921 202 L CB -0.512 41.592 42.059 0.074 0.000 1.180 202 L HN 0.245 nan 8.230 nan 0.000 0.487 203 S N -0.306 115.351 115.700 -0.072 0.000 2.562 203 S HA 0.143 4.612 4.470 -0.003 0.000 0.281 203 S C 1.254 175.714 174.600 -0.234 0.000 1.333 203 S CA -0.351 57.751 58.200 -0.164 0.000 1.052 203 S CB 1.337 64.470 63.200 -0.112 0.000 0.884 203 S HN 0.206 nan 8.310 nan 0.000 0.506 204 R N 1.505 121.839 120.500 -0.276 0.000 2.240 204 R HA 0.141 4.480 4.340 -0.003 0.000 0.203 204 R C 0.376 176.425 176.300 -0.418 0.000 1.011 204 R CA 0.218 56.149 56.100 -0.282 0.000 1.007 204 R CB -0.535 29.628 30.300 -0.229 0.000 0.911 204 R HN 0.827 nan 8.270 nan 0.000 0.468 205 R N -0.225 120.007 120.500 -0.448 0.000 3.322 205 R HA -0.246 4.092 4.340 -0.003 0.000 0.253 205 R C 0.781 176.792 176.300 -0.480 0.000 0.987 205 R CA 0.319 56.048 56.100 -0.619 0.000 0.666 205 R CB -2.067 27.453 30.300 -1.300 0.000 1.072 205 R HN 0.608 nan 8.270 nan 0.000 0.447 206 G N -0.942 107.729 108.800 -0.214 0.000 2.279 206 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.223 206 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.223 206 G C 0.294 175.165 174.900 -0.049 0.000 1.015 206 G CA 0.002 45.057 45.100 -0.076 0.000 0.621 206 G HN 0.226 nan 8.290 nan 0.000 0.506 207 L N 1.307 122.498 121.223 -0.054 0.000 2.456 207 L HA 0.540 4.879 4.340 -0.003 0.000 0.272 207 L C 0.609 177.417 176.870 -0.102 0.000 1.189 207 L CA 0.099 54.913 54.840 -0.044 0.000 0.846 207 L CB 0.730 42.781 42.059 -0.012 0.000 1.111 207 L HN 0.174 nan 8.230 nan 0.000 0.475 208 I N 2.039 122.510 120.570 -0.165 0.000 2.498 208 I HA 0.251 4.420 4.170 -0.003 0.000 0.290 208 I C -0.400 175.598 176.117 -0.199 0.000 1.032 208 I CA -0.474 60.667 61.300 -0.264 0.000 1.073 208 I CB 1.866 39.492 38.000 -0.623 0.000 1.251 208 I HN 0.593 nan 8.210 nan 0.000 0.426 209 H N 4.914 123.838 119.070 -0.243 0.000 2.638 209 H HA 0.465 5.019 4.556 -0.002 0.000 0.303 209 H C -1.240 173.950 175.328 -0.230 0.000 1.034 209 H CA -0.179 55.725 56.048 -0.241 0.000 1.225 209 H CB 1.287 30.918 29.762 -0.217 0.000 1.394 209 H HN 0.561 nan 8.280 nan 0.000 0.477 210 T N 3.259 117.673 114.554 -0.234 0.000 2.900 210 T HA 0.105 4.454 4.350 -0.003 0.000 0.303 210 T C 0.527 175.098 174.700 -0.216 0.000 1.142 210 T CA -0.531 61.384 62.100 -0.309 0.000 1.007 210 T CB 2.339 70.930 68.868 -0.461 0.000 1.156 210 T HN 0.798 nan 8.240 nan 0.000 0.490 211 Q N 0.655 120.338 119.800 -0.195 0.000 2.302 211 Q HA 0.144 4.482 4.340 -0.003 0.000 0.202 211 Q C 0.209 176.165 176.000 -0.074 0.000 0.936 211 Q CA 0.301 56.031 55.803 -0.122 0.000 0.886 211 Q CB 0.181 28.849 28.738 -0.116 0.000 0.986 211 Q HN 0.283 nan 8.270 nan 0.000 0.487 212 K N 2.213 122.562 120.400 -0.085 0.000 2.350 212 K HA 0.022 4.341 4.320 -0.003 0.000 0.279 212 K C -0.682 175.940 176.600 0.038 0.000 1.027 212 K CA 0.446 56.705 56.287 -0.045 0.000 0.969 212 K CB 0.500 32.948 32.500 -0.086 0.000 0.954 212 K HN -0.020 nan 8.250 nan 0.000 0.474 213 E N 1.888 122.090 120.200 0.004 0.000 2.221 213 E HA 0.529 4.877 4.350 -0.003 0.000 0.268 213 E C 0.259 176.784 176.600 -0.125 0.000 0.933 213 E CA -0.487 55.896 56.400 -0.029 0.000 0.809 213 E CB 1.452 31.123 29.700 -0.047 0.000 1.190 213 E HN 0.790 nan 8.360 nan 0.000 0.406 214 G N 1.200 109.797 108.800 -0.339 0.000 2.509 214 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.256 214 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.256 214 G C -0.583 173.866 174.900 -0.752 0.000 1.152 214 G CA -0.155 44.444 45.100 -0.836 0.000 0.951 214 G HN 0.466 nan 8.290 nan 0.000 0.559 215 L N 1.244 122.278 121.223 -0.315 0.000 2.455 215 L HA 0.713 5.052 4.340 -0.003 0.000 0.272 215 L C 0.343 177.269 176.870 0.092 0.000 1.174 215 L CA 0.310 55.214 54.840 0.106 0.000 0.869 215 L CB 0.552 42.794 42.059 0.306 0.000 1.130 215 L HN 0.712 nan 8.230 nan 0.000 0.474 216 I N 5.911 126.559 120.570 0.130 0.000 2.582 216 I HA 0.519 4.687 4.170 -0.003 0.000 0.292 216 I C -1.540 174.691 176.117 0.189 0.000 1.066 216 I CA -0.724 60.587 61.300 0.019 0.000 1.053 216 I CB 1.442 39.283 38.000 -0.264 0.000 1.241 216 I HN 0.759 nan 8.210 nan 0.000 0.421 217 Y N 5.029 125.398 120.300 0.115 0.000 2.581 217 Y HA 0.720 5.271 4.550 0.001 0.000 0.337 217 Y C -1.610 174.371 175.900 0.135 0.000 1.108 217 Y CA -1.169 57.014 58.100 0.139 0.000 1.033 217 Y CB 1.277 39.799 38.460 0.103 0.000 1.318 217 Y HN 0.550 nan 8.280 nan 0.000 0.459 218 K N 2.418 122.977 120.400 0.266 0.000 2.557 218 K HA 0.716 5.035 4.320 -0.003 0.000 0.257 218 K C -2.539 174.150 176.600 0.148 0.000 0.933 218 K CA -0.700 55.620 56.287 0.056 0.000 0.820 218 K CB 2.582 34.876 32.500 -0.343 0.000 1.330 218 K HN 0.731 nan 8.250 nan 0.000 0.432 219 V N 4.655 124.650 119.914 0.135 0.000 2.709 219 V HA 0.711 4.829 4.120 -0.003 0.000 0.308 219 V C -0.997 175.161 176.094 0.106 0.000 1.062 219 V CA -0.711 61.632 62.300 0.073 0.000 0.901 219 V CB 1.273 33.119 31.823 0.037 0.000 1.003 219 V HN 0.736 nan 8.190 nan 0.000 0.425 220 F N 1.688 121.609 119.950 -0.050 0.000 2.668 220 F HA 1.007 5.532 4.527 -0.002 0.000 0.309 220 F C -0.569 175.226 175.800 -0.009 0.000 1.117 220 F CA -1.199 56.776 58.000 -0.042 0.000 0.951 220 F CB 1.731 40.660 39.000 -0.118 0.000 1.323 220 F HN 0.708 nan 8.300 nan 0.000 0.451 221 A N 1.062 123.982 122.820 0.166 0.000 2.459 221 A HA 0.917 5.235 4.320 -0.003 0.000 0.296 221 A C -0.794 176.968 177.584 0.296 0.000 1.039 221 A CA -0.173 51.947 52.037 0.139 0.000 0.698 221 A CB 1.258 20.300 19.000 0.069 0.000 1.261 221 A HN 1.968 nan 8.150 nan 0.000 0.405 222 G N -0.702 108.312 108.800 0.357 0.000 2.692 222 G HA2 0.734 4.693 3.960 -0.003 0.000 0.291 222 G HA3 0.734 4.693 3.960 -0.003 0.000 0.291 222 G C -1.815 173.334 174.900 0.415 0.000 1.423 222 G CA -0.154 45.214 45.100 0.445 0.000 0.843 222 G HN 1.875 nan 8.290 nan 0.000 0.486 223 V N -0.508 119.481 119.914 0.125 0.000 2.888 223 V HA 0.838 4.956 4.120 -0.003 0.000 0.309 223 V C -1.384 174.176 176.094 -0.889 0.000 1.114 223 V CA -0.723 61.306 62.300 -0.452 0.000 0.940 223 V CB 1.958 33.408 31.823 -0.621 0.000 1.021 223 V HN 0.952 nan 8.190 nan 0.000 0.426 224 E N 4.982 124.426 120.200 -1.259 0.000 2.256 224 E HA 0.512 4.860 4.350 -0.003 0.000 0.268 224 E C -1.014 175.103 176.600 -0.805 0.000 0.877 224 E CA -0.910 54.797 56.400 -1.155 0.000 0.757 224 E CB 1.819 30.564 29.700 -1.592 0.000 1.183 224 E HN 0.759 nan 8.360 nan 0.000 0.418 225 R N 4.150 124.185 120.500 -0.776 0.000 2.265 225 R HA 0.321 4.660 4.340 -0.003 0.000 0.319 225 R C -0.445 175.413 176.300 -0.736 0.000 1.006 225 R CA -0.483 55.174 56.100 -0.738 0.000 0.880 225 R CB 0.630 30.450 30.300 -0.799 0.000 1.077 225 R HN 0.537 nan 8.270 nan 0.000 0.454 226 R N 2.111 122.315 120.500 -0.494 0.000 2.711 226 R HA 0.370 4.708 4.340 -0.003 0.000 0.284 226 R C -1.103 175.084 176.300 -0.187 0.000 0.968 226 R CA -1.023 54.866 56.100 -0.352 0.000 0.924 226 R CB 1.554 31.549 30.300 -0.507 0.000 1.162 226 R HN 0.384 nan 8.270 nan 0.000 0.465 227 E N 2.222 122.408 120.200 -0.023 0.000 2.081 227 E HA 0.217 4.566 4.350 -0.003 0.000 0.276 227 E C -1.250 175.402 176.600 0.087 0.000 0.950 227 E CA -0.705 55.721 56.400 0.044 0.000 0.776 227 E CB 1.565 31.332 29.700 0.112 0.000 1.094 227 E HN 0.472 nan 8.360 nan 0.000 0.402 228 V N 5.132 125.078 119.914 0.054 0.000 2.370 228 V HA 0.162 4.280 4.120 -0.003 0.000 0.279 228 V C 0.558 176.703 176.094 0.084 0.000 1.029 228 V CA -0.329 62.026 62.300 0.092 0.000 0.870 228 V CB 1.482 33.327 31.823 0.038 0.000 0.984 228 V HN 0.807 nan 8.190 nan 0.000 0.451 229 D N 3.692 124.153 120.400 0.103 0.000 2.369 229 D HA 0.113 4.752 4.640 -0.003 0.000 0.231 229 D C 0.542 176.869 176.300 0.045 0.000 0.967 229 D CA 0.971 55.008 54.000 0.063 0.000 0.905 229 D CB 0.519 41.352 40.800 0.055 0.000 1.044 229 D HN 0.535 nan 8.370 nan 0.000 0.487 230 K N -0.113 120.322 120.400 0.059 0.000 2.422 230 K HA 0.421 4.739 4.320 -0.003 0.000 0.251 230 K C -1.391 175.231 176.600 0.036 0.000 0.933 230 K CA -0.926 55.370 56.287 0.015 0.000 0.798 230 K CB 1.970 34.449 32.500 -0.035 0.000 1.238 230 K HN -0.120 nan 8.250 nan 0.000 0.428 231 N N 2.385 121.060 118.700 -0.041 0.000 2.664 231 N HA 0.043 4.782 4.740 -0.003 0.000 0.268 231 N C -0.545 174.824 175.510 -0.235 0.000 1.222 231 N CA -0.325 52.668 53.050 -0.094 0.000 0.805 231 N CB 0.444 38.958 38.487 0.046 0.000 1.399 231 N HN 0.692 nan 8.380 nan 0.000 0.547 232 Y N 2.484 122.453 120.300 -0.553 0.000 2.333 232 Y HA -0.222 4.326 4.550 -0.003 0.000 0.290 232 Y C 2.321 178.017 175.900 -0.340 0.000 1.144 232 Y CA 2.549 60.391 58.100 -0.429 0.000 1.228 232 Y CB 0.228 38.393 38.460 -0.492 0.000 0.985 232 Y HN 0.602 nan 8.280 nan 0.000 0.542 233 T N -1.950 112.369 114.554 -0.392 0.000 2.849 233 T HA -0.210 4.139 4.350 -0.003 0.000 0.270 233 T C 1.601 176.094 174.700 -0.345 0.000 1.066 233 T CA 1.809 63.715 62.100 -0.324 0.000 1.130 233 T CB -0.529 68.155 68.868 -0.306 0.000 0.864 233 T HN 0.457 nan 8.240 nan 0.000 0.481 234 L N -0.768 120.260 121.223 -0.324 0.000 2.425 234 L HA 0.279 4.617 4.340 -0.003 0.000 0.215 234 L C 2.798 179.481 176.870 -0.311 0.000 1.065 234 L CA 0.405 55.059 54.840 -0.309 0.000 0.842 234 L CB -0.119 41.816 42.059 -0.206 0.000 1.033 234 L HN 0.203 nan 8.230 nan 0.000 0.474 235 Q N 0.159 119.775 119.800 -0.307 0.000 2.384 235 Q HA 0.157 4.496 4.340 -0.003 0.000 0.207 235 Q C 1.064 176.870 176.000 -0.323 0.000 0.904 235 Q CA -0.015 55.642 55.803 -0.244 0.000 0.933 235 Q CB 0.585 29.240 28.738 -0.139 0.000 1.077 235 Q HN 0.386 nan 8.270 nan 0.000 0.522 236 G N 1.363 109.777 108.800 -0.643 0.000 2.636 236 G HA2 0.088 4.046 3.960 -0.003 0.000 0.246 236 G HA3 0.088 4.046 3.960 -0.003 0.000 0.246 236 G C -0.721 173.947 174.900 -0.386 0.000 1.216 236 G CA -0.393 44.217 45.100 -0.817 0.000 0.854 236 G HN -0.019 nan 8.290 nan 0.000 0.572 237 K N -0.276 119.993 120.400 -0.219 0.000 2.156 237 K HA 0.393 4.711 4.320 -0.003 0.000 0.271 237 K C 0.720 177.267 176.600 -0.089 0.000 0.995 237 K CA -0.498 55.720 56.287 -0.115 0.000 0.890 237 K CB 0.729 33.206 32.500 -0.039 0.000 1.073 237 K HN 0.607 nan 8.250 nan 0.000 0.454 238 T N 0.958 115.467 114.554 -0.076 0.000 2.898 238 T HA 0.120 4.468 4.350 -0.003 0.000 0.301 238 T C 1.622 176.323 174.700 0.001 0.000 1.049 238 T CA -0.597 61.478 62.100 -0.040 0.000 1.095 238 T CB 0.659 69.501 68.868 -0.044 0.000 0.976 238 T HN 0.597 nan 8.240 nan 0.000 0.539 239 L N 0.838 122.079 121.223 0.030 0.000 2.046 239 L HA -0.140 4.199 4.340 -0.003 0.000 0.208 239 L C 3.032 179.924 176.870 0.037 0.000 1.077 239 L CA 1.633 56.502 54.840 0.047 0.000 0.747 239 L CB -0.365 41.736 42.059 0.071 0.000 0.896 239 L HN 0.801 nan 8.230 nan 0.000 0.432 240 Q N -1.670 118.149 119.800 0.031 0.000 2.481 240 Q HA -0.038 4.300 4.340 -0.003 0.000 0.219 240 Q C 2.062 178.070 176.000 0.015 0.000 0.920 240 Q CA 1.243 57.062 55.803 0.027 0.000 0.915 240 Q CB 0.218 28.976 28.738 0.033 0.000 1.057 240 Q HN 0.489 nan 8.270 nan 0.000 0.581 241 T N -0.916 113.642 114.554 0.006 0.000 3.085 241 T HA 0.071 4.419 4.350 -0.003 0.000 0.263 241 T C 0.450 175.144 174.700 -0.011 0.000 1.127 241 T CA 0.192 62.289 62.100 -0.005 0.000 1.103 241 T CB -0.107 68.753 68.868 -0.014 0.000 0.921 241 T HN 0.164 nan 8.240 nan 0.000 0.510 242 K N 1.463 121.857 120.400 -0.010 0.000 3.077 242 K HA -0.180 4.139 4.320 -0.003 0.000 0.264 242 K C 0.051 176.635 176.600 -0.028 0.000 1.008 242 K CA 0.771 57.051 56.287 -0.013 0.000 0.740 242 K CB -1.896 30.603 32.500 -0.002 0.000 1.273 242 K HN 0.773 nan 8.250 nan 0.000 0.477 243 M N -2.005 117.567 119.600 -0.046 0.000 2.644 243 M HA 0.459 4.937 4.480 -0.003 0.000 0.304 243 M C -0.762 175.482 176.300 -0.093 0.000 1.215 243 M CA -0.889 54.375 55.300 -0.060 0.000 0.871 243 M CB 2.016 34.581 32.600 -0.059 0.000 1.740 243 M HN -0.048 nan 8.290 nan 0.000 0.464 244 E N 1.213 121.352 120.200 -0.100 0.000 2.200 244 E HA 0.206 4.555 4.350 -0.003 0.000 0.283 244 E C 0.390 176.902 176.600 -0.147 0.000 1.015 244 E CA -0.277 56.039 56.400 -0.139 0.000 0.819 244 E CB 1.545 31.172 29.700 -0.122 0.000 1.081 244 E HN 0.852 nan 8.360 nan 0.000 0.397 245 T N -0.993 113.442 114.554 -0.198 0.000 3.067 245 T HA 0.084 4.432 4.350 -0.003 0.000 0.257 245 T C 0.771 175.334 174.700 -0.228 0.000 1.105 245 T CA 0.065 62.042 62.100 -0.205 0.000 1.104 245 T CB -0.089 68.632 68.868 -0.245 0.000 0.925 245 T HN 0.277 nan 8.240 nan 0.000 0.498 246 V N -2.637 117.122 119.914 -0.258 0.000 3.159 246 V HA 0.640 4.759 4.120 -0.003 0.000 0.308 246 V C -2.067 173.960 176.094 -0.112 0.000 1.190 246 V CA -1.355 60.800 62.300 -0.241 0.000 1.037 246 V CB 2.335 33.789 31.823 -0.614 0.000 1.060 246 V HN -0.006 nan 8.190 nan 0.000 0.437 247 D N 3.113 123.511 120.400 -0.003 0.000 2.373 247 D HA 0.457 5.096 4.640 -0.003 0.000 0.227 247 D C 0.389 176.743 176.300 0.089 0.000 1.091 247 D CA 0.032 54.048 54.000 0.027 0.000 0.840 247 D CB 1.642 42.463 40.800 0.036 0.000 1.060 247 D HN 0.894 nan 8.370 nan 0.000 0.502 248 I N -0.066 120.537 120.570 0.055 0.000 2.813 248 I HA 0.096 4.265 4.170 -0.003 0.000 0.287 248 I C 0.145 176.308 176.117 0.077 0.000 1.196 248 I CA -0.228 61.128 61.300 0.092 0.000 1.421 248 I CB 0.483 38.508 38.000 0.042 0.000 1.365 248 I HN -0.039 nan 8.210 nan 0.000 0.591 249 N N 4.861 123.607 118.700 0.076 0.000 2.455 249 N HA 0.197 4.936 4.740 -0.003 0.000 0.280 249 N C 0.314 175.833 175.510 0.015 0.000 1.055 249 N CA -0.508 52.559 53.050 0.029 0.000 0.961 249 N CB 1.751 40.238 38.487 0.001 0.000 1.121 249 N HN 0.609 nan 8.380 nan 0.000 0.476 250 K N 0.198 120.604 120.400 0.009 0.000 2.296 250 K HA 0.046 4.364 4.320 -0.003 0.000 0.200 250 K C -0.032 176.562 176.600 -0.010 0.000 1.048 250 K CA 0.818 57.111 56.287 0.009 0.000 0.966 250 K CB 0.249 32.760 32.500 0.018 0.000 0.754 250 K HN 0.420 nan 8.250 nan 0.000 0.466 251 T N 1.621 116.159 114.554 -0.027 0.000 2.786 251 T HA 0.380 4.729 4.350 -0.003 0.000 0.283 251 T C -0.703 173.942 174.700 -0.091 0.000 0.992 251 T CA -0.509 61.556 62.100 -0.058 0.000 0.954 251 T CB 2.114 70.959 68.868 -0.038 0.000 0.934 251 T HN -0.276 nan 8.240 nan 0.000 0.440 252 V N 3.662 123.487 119.914 -0.150 0.000 2.577 252 V HA 0.421 4.540 4.120 -0.003 0.000 0.303 252 V C -0.972 174.969 176.094 -0.255 0.000 1.042 252 V CA -0.987 61.208 62.300 -0.175 0.000 0.872 252 V CB 2.185 33.905 31.823 -0.172 0.000 0.998 252 V HN 0.801 nan 8.190 nan 0.000 0.423 253 D N 3.136 123.398 120.400 -0.230 0.000 2.185 253 D HA 0.478 5.116 4.640 -0.003 0.000 0.247 253 D C -0.380 175.735 176.300 -0.308 0.000 1.027 253 D CA -0.219 53.587 54.000 -0.322 0.000 0.861 253 D CB 2.494 43.145 40.800 -0.249 0.000 1.202 253 D HN 0.671 nan 8.370 nan 0.000 0.453 254 E N 1.660 121.600 120.200 -0.433 0.000 2.191 254 E HA 0.290 4.638 4.350 -0.003 0.000 0.263 254 E C -1.334 175.090 176.600 -0.293 0.000 0.881 254 E CA -0.641 55.602 56.400 -0.261 0.000 0.757 254 E CB 0.892 30.513 29.700 -0.131 0.000 1.147 254 E HN 0.316 nan 8.360 nan 0.000 0.414 255 Y N 2.667 122.923 120.300 -0.073 0.000 2.387 255 Y HA 0.517 5.066 4.550 -0.003 0.000 0.336 255 Y C 0.142 176.120 175.900 0.130 0.000 1.067 255 Y CA -0.785 57.355 58.100 0.066 0.000 1.114 255 Y CB 1.688 40.173 38.460 0.043 0.000 1.208 255 Y HN 0.302 nan 8.280 nan 0.000 0.458 256 R N 2.190 122.924 120.500 0.390 0.000 2.533 256 R HA 0.686 5.024 4.340 -0.003 0.000 0.288 256 R C -1.960 174.454 176.300 0.190 0.000 1.039 256 R CA -0.901 55.364 56.100 0.274 0.000 0.909 256 R CB 2.351 32.800 30.300 0.248 0.000 1.195 256 R HN 0.400 nan 8.270 nan 0.000 0.438 257 V N 1.774 121.677 119.914 -0.018 0.000 2.577 257 V HA 0.855 4.973 4.120 -0.003 0.000 0.303 257 V C 0.124 175.850 176.094 -0.614 0.000 1.042 257 V CA -0.482 61.615 62.300 -0.337 0.000 0.872 257 V CB 1.902 33.611 31.823 -0.189 0.000 0.998 257 V HN 1.032 nan 8.190 nan 0.000 0.423 258 G N 2.684 110.712 108.800 -1.287 0.000 2.554 258 G HA2 0.921 4.880 3.960 -0.003 0.000 0.306 258 G HA3 0.921 4.880 3.960 -0.003 0.000 0.306 258 G C -1.502 172.972 174.900 -0.710 0.000 1.320 258 G CA 0.065 44.622 45.100 -0.904 0.000 0.800 258 G HN 1.297 nan 8.290 nan 0.000 0.481 259 A N -1.236 121.490 122.820 -0.156 0.000 2.612 259 A HA 0.887 5.206 4.320 -0.003 0.000 0.293 259 A C -0.779 176.898 177.584 0.155 0.000 1.075 259 A CA -0.336 51.726 52.037 0.041 0.000 0.680 259 A CB 1.619 20.614 19.000 -0.007 0.000 1.279 259 A HN 1.162 nan 8.150 nan 0.000 0.411 260 T N 1.462 116.140 114.554 0.208 0.000 2.861 260 T HA 0.665 5.013 4.350 -0.003 0.000 0.287 260 T C -0.916 173.931 174.700 0.245 0.000 1.003 260 T CA -0.181 62.061 62.100 0.237 0.000 0.977 260 T CB 1.120 70.205 68.868 0.361 0.000 0.996 260 T HN 0.676 nan 8.240 nan 0.000 0.448 261 I N 2.055 122.762 120.570 0.228 0.000 2.569 261 I HA 0.746 4.915 4.170 -0.003 0.000 0.290 261 I C -0.429 175.841 176.117 0.254 0.000 1.088 261 I CA -0.235 61.215 61.300 0.251 0.000 1.047 261 I CB 1.385 39.519 38.000 0.224 0.000 1.237 261 I HN 0.822 nan 8.210 nan 0.000 0.421 262 G N 5.121 114.063 108.800 0.236 0.000 2.682 262 G HA2 0.518 4.476 3.960 -0.003 0.000 0.290 262 G HA3 0.518 4.476 3.960 -0.003 0.000 0.290 262 G C -2.597 172.523 174.900 0.367 0.000 1.425 262 G CA -0.430 44.830 45.100 0.266 0.000 0.807 262 G HN 0.483 nan 8.290 nan 0.000 0.482 263 Y N 0.631 121.096 120.300 0.275 0.000 2.361 263 Y HA 0.538 5.088 4.550 0.000 0.000 0.328 263 Y C 0.395 176.371 175.900 0.126 0.000 1.044 263 Y CA -0.678 57.556 58.100 0.223 0.000 1.085 263 Y CB 2.019 40.572 38.460 0.154 0.000 1.194 263 Y HN 0.619 nan 8.280 nan 0.000 0.438 264 S N 7.538 123.076 115.700 -0.270 0.000 3.332 264 S HA -0.046 4.423 4.470 -0.003 0.000 0.395 264 S C -2.012 172.519 174.600 -0.115 0.000 1.180 264 S CA 0.126 58.012 58.200 -0.524 0.000 0.985 264 S CB 0.196 63.116 63.200 -0.466 0.000 0.694 264 S HN 0.556 nan 8.310 nan 0.000 0.502 265 P HA 0.318 nan 4.420 nan 0.000 0.274 265 P C -0.574 176.624 177.300 -0.169 0.000 1.673 265 P CA 0.023 62.898 63.100 -0.374 0.000 1.193 265 P CB 0.326 31.997 31.700 -0.049 0.000 1.571 266 V N 0.070 119.971 119.914 -0.021 0.000 2.656 266 V HA 0.848 4.967 4.120 -0.003 0.000 0.307 266 V C -1.332 174.736 176.094 -0.044 0.000 1.051 266 V CA -0.919 61.338 62.300 -0.072 0.000 0.893 266 V CB 1.961 33.702 31.823 -0.136 0.000 0.999 266 V HN 0.221 nan 8.190 nan 0.000 0.426 267 A N 5.748 128.379 122.820 -0.315 0.000 2.475 267 A HA 0.927 5.246 4.320 -0.003 0.000 0.301 267 A C -1.542 175.686 177.584 -0.594 0.000 1.059 267 A CA -0.479 51.380 52.037 -0.296 0.000 0.710 267 A CB 1.461 20.325 19.000 -0.227 0.000 1.288 267 A HN 0.735 nan 8.150 nan 0.000 0.408 268 F N 0.934 120.895 119.950 0.019 0.000 2.495 268 F HA 0.667 5.193 4.527 -0.001 0.000 0.327 268 F C 0.638 176.454 175.800 0.027 0.000 1.103 268 F CA -0.183 57.826 58.000 0.014 0.000 0.949 268 F CB 2.731 41.754 39.000 0.038 0.000 1.142 268 F HN 0.451 nan 8.300 nan 0.000 0.457 269 S N 3.910 119.715 115.700 0.176 0.000 2.548 269 S HA 0.677 5.145 4.470 -0.003 0.000 0.286 269 S C -1.669 172.960 174.600 0.048 0.000 1.098 269 S CA -0.719 57.550 58.200 0.116 0.000 0.930 269 S CB 2.122 65.380 63.200 0.097 0.000 1.070 269 S HN 0.553 nan 8.310 nan 0.000 0.480 270 L N 2.236 123.449 121.223 -0.016 0.000 2.410 270 L HA 0.741 5.080 4.340 -0.003 0.000 0.270 270 L C -1.137 175.679 176.870 -0.091 0.000 0.983 270 L CA -0.186 54.568 54.840 -0.142 0.000 0.822 270 L CB 1.931 43.756 42.059 -0.389 0.000 1.285 270 L HN 0.734 nan 8.230 nan 0.000 0.409 271 S N 5.394 121.058 115.700 -0.061 0.000 2.561 271 S HA 0.670 5.138 4.470 -0.003 0.000 0.303 271 S C -0.880 173.676 174.600 -0.072 0.000 1.110 271 S CA -0.607 57.579 58.200 -0.022 0.000 1.034 271 S CB 1.136 64.405 63.200 0.115 0.000 1.010 271 S HN 0.579 nan 8.310 nan 0.000 0.482 272 L N 5.342 126.519 121.223 -0.078 0.000 2.265 272 L HA 0.569 4.908 4.340 -0.003 0.000 0.289 272 L C -0.291 176.651 176.870 0.121 0.000 1.033 272 L CA -0.727 54.114 54.840 0.002 0.000 0.814 272 L CB 0.858 42.902 42.059 -0.025 0.000 1.203 272 L HN 0.561 nan 8.230 nan 0.000 0.423 273 N N 3.519 122.164 118.700 -0.092 0.000 2.272 273 N HA 0.485 5.224 4.740 -0.003 0.000 0.305 273 N C -1.149 173.972 175.510 -0.649 0.000 1.103 273 N CA -0.741 52.084 53.050 -0.374 0.000 0.791 273 N CB 3.118 41.105 38.487 -0.833 0.000 1.356 273 N HN 0.446 nan 8.380 nan 0.000 0.486 274 K N 0.904 120.862 120.400 -0.738 0.000 2.482 274 K HA 0.496 4.815 4.320 -0.003 0.000 0.251 274 K C -1.678 174.678 176.600 -0.406 0.000 0.936 274 K CA -0.560 55.265 56.287 -0.770 0.000 0.791 274 K CB 1.696 33.394 32.500 -1.336 0.000 1.213 274 K HN 0.227 nan 8.250 nan 0.000 0.428 275 V N 3.269 122.866 119.914 -0.527 0.000 2.448 275 V HA 0.269 4.388 4.120 -0.003 0.000 0.295 275 V C 0.280 176.108 176.094 -0.443 0.000 1.025 275 V CA -0.782 61.220 62.300 -0.497 0.000 0.859 275 V CB 1.542 32.959 31.823 -0.677 0.000 0.988 275 V HN 0.999 nan 8.190 nan 0.000 0.431 276 T N 1.629 116.051 114.554 -0.221 0.000 2.860 276 T HA 0.200 4.549 4.350 -0.003 0.000 0.299 276 T C 0.587 175.211 174.700 -0.126 0.000 1.045 276 T CA -0.184 61.830 62.100 -0.143 0.000 1.071 276 T CB 0.993 69.820 68.868 -0.069 0.000 0.985 276 T HN 0.718 nan 8.240 nan 0.000 0.537 277 S N 0.799 116.433 115.700 -0.109 0.000 2.931 277 S HA -0.074 4.394 4.470 -0.003 0.000 0.342 277 S C 1.119 175.645 174.600 -0.123 0.000 1.220 277 S CA 0.025 58.136 58.200 -0.148 0.000 1.045 277 S CB -0.444 62.641 63.200 -0.193 0.000 0.758 277 S HN 0.788 nan 8.310 nan 0.000 0.508 278 E N 3.356 123.504 120.200 -0.087 0.000 2.489 278 E HA 0.141 4.490 4.350 -0.003 0.000 0.193 278 E C -0.204 176.497 176.600 0.169 0.000 1.057 278 E CA 0.211 56.648 56.400 0.062 0.000 0.866 278 E CB 0.167 29.992 29.700 0.208 0.000 0.916 278 E HN 0.729 nan 8.360 nan 0.000 0.500 279 F N -3.501 116.447 119.950 -0.004 0.000 2.668 279 F HA 0.450 4.975 4.527 -0.002 0.000 0.309 279 F C 0.719 176.509 175.800 -0.017 0.000 1.117 279 F CA -1.337 56.650 58.000 -0.021 0.000 0.951 279 F CB 0.900 39.876 39.000 -0.040 0.000 1.323 279 F HN -0.435 nan 8.300 nan 0.000 0.451 280 R N -0.235 120.361 120.500 0.159 0.000 2.103 280 R HA -0.090 4.249 4.340 -0.003 0.000 0.242 280 R C 1.396 177.701 176.300 0.008 0.000 1.142 280 R CA 2.227 58.357 56.100 0.049 0.000 0.960 280 R CB -0.611 29.729 30.300 0.065 0.000 0.858 280 R HN 0.886 nan 8.270 nan 0.000 0.439 281 T N -2.335 112.289 114.554 0.117 0.000 3.144 281 T HA 0.200 4.549 4.350 -0.003 0.000 0.249 281 T C 0.888 175.555 174.700 -0.054 0.000 1.089 281 T CA 0.003 62.153 62.100 0.082 0.000 0.989 281 T CB 0.568 69.534 68.868 0.164 0.000 0.992 281 T HN 0.235 nan 8.240 nan 0.000 0.540 282 G N -0.046 108.435 108.800 -0.532 0.000 2.543 282 G HA2 0.587 4.545 3.960 -0.003 0.000 0.267 282 G HA3 0.587 4.545 3.960 -0.003 0.000 0.267 282 G C -1.118 173.543 174.900 -0.399 0.000 1.406 282 G CA -0.391 44.206 45.100 -0.838 0.000 1.048 282 G HN 0.304 nan 8.290 nan 0.000 0.548 283 D N -2.226 117.990 120.400 -0.306 0.000 2.665 283 D HA 0.251 4.889 4.640 -0.003 0.000 0.287 283 D C -1.331 174.937 176.300 -0.055 0.000 1.266 283 D CA -0.517 53.397 54.000 -0.143 0.000 0.830 283 D CB 1.718 42.473 40.800 -0.076 0.000 1.356 283 D HN 0.162 nan 8.370 nan 0.000 0.437 284 D N 0.286 120.661 120.400 -0.042 0.000 2.423 284 D HA 0.250 4.889 4.640 -0.003 0.000 0.238 284 D C -0.342 175.995 176.300 0.062 0.000 1.142 284 D CA 0.833 54.804 54.000 -0.048 0.000 0.884 284 D CB 0.095 40.837 40.800 -0.097 0.000 1.199 284 D HN 0.264 nan 8.370 nan 0.000 0.438 285 Y N -2.075 118.212 120.300 -0.020 0.000 2.524 285 Y HA 0.613 5.162 4.550 -0.003 0.000 0.347 285 Y C -0.635 175.302 175.900 0.063 0.000 1.005 285 Y CA -1.270 56.850 58.100 0.034 0.000 1.025 285 Y CB 1.202 39.714 38.460 0.086 0.000 1.275 285 Y HN 0.252 nan 8.280 nan 0.000 0.460 286 S N 2.286 118.120 115.700 0.223 0.000 2.568 286 S HA 0.880 5.349 4.470 -0.003 0.000 0.302 286 S C -1.343 173.467 174.600 0.350 0.000 1.082 286 S CA -0.571 57.701 58.200 0.120 0.000 1.009 286 S CB 1.716 64.963 63.200 0.078 0.000 1.069 286 S HN 1.175 nan 8.310 nan 0.000 0.500 287 Y N -0.543 119.849 120.300 0.153 0.000 2.725 287 Y HA 0.775 5.324 4.550 -0.002 0.000 0.333 287 Y C -1.275 174.709 175.900 0.139 0.000 1.242 287 Y CA -1.758 56.435 58.100 0.155 0.000 1.059 287 Y CB 0.480 39.056 38.460 0.194 0.000 1.306 287 Y HN 0.900 nan 8.280 nan 0.000 0.454 288 I N 0.644 121.348 120.570 0.223 0.000 2.957 288 I HA 0.698 4.867 4.170 -0.003 0.000 0.310 288 I C -1.357 174.886 176.117 0.211 0.000 1.063 288 I CA -1.140 60.221 61.300 0.102 0.000 1.033 288 I CB 2.559 40.601 38.000 0.071 0.000 1.230 288 I HN 0.806 nan 8.210 nan 0.000 0.447 289 N N 2.176 120.949 118.700 0.122 0.000 2.238 289 N HA 0.603 5.341 4.740 -0.003 0.000 0.302 289 N C -1.015 174.523 175.510 0.047 0.000 1.072 289 N CA -0.585 52.541 53.050 0.127 0.000 0.792 289 N CB 2.417 41.005 38.487 0.168 0.000 1.425 289 N HN 0.983 nan 8.380 nan 0.000 0.478 290 G N 0.582 109.421 108.800 0.064 0.000 2.530 290 G HA2 0.490 4.448 3.960 -0.003 0.000 0.316 290 G HA3 0.490 4.448 3.960 -0.003 0.000 0.316 290 G C -1.460 173.494 174.900 0.089 0.000 1.298 290 G CA -0.528 44.604 45.100 0.054 0.000 0.948 290 G HN 0.640 nan 8.290 nan 0.000 0.486 291 D N 1.355 121.808 120.400 0.088 0.000 2.619 291 D HA 0.452 5.091 4.640 -0.003 0.000 0.241 291 D C -0.504 175.837 176.300 0.069 0.000 1.087 291 D CA -0.255 53.791 54.000 0.077 0.000 0.851 291 D CB 2.733 43.551 40.800 0.031 0.000 1.474 291 D HN 0.247 nan 8.370 nan 0.000 0.478 292 I N 0.966 121.547 120.570 0.019 0.000 2.389 292 I HA 0.248 4.416 4.170 -0.003 0.000 0.288 292 I C -0.436 175.518 176.117 -0.272 0.000 0.999 292 I CA -0.352 60.842 61.300 -0.177 0.000 1.129 292 I CB 1.918 39.856 38.000 -0.104 0.000 1.288 292 I HN 0.079 nan 8.210 nan 0.000 0.444 293 T N 5.906 120.203 114.554 -0.429 0.000 2.841 293 T HA 0.512 4.860 4.350 -0.003 0.000 0.285 293 T C -0.591 173.895 174.700 -0.357 0.000 0.991 293 T CA -0.423 61.522 62.100 -0.258 0.000 0.966 293 T CB 0.778 69.551 68.868 -0.159 0.000 0.962 293 T HN 0.065 nan 8.240 nan 0.000 0.438 294 F N 4.294 124.341 119.950 0.162 0.000 2.405 294 F HA 0.605 5.131 4.527 -0.003 0.000 0.355 294 F C -0.026 175.950 175.800 0.293 0.000 1.121 294 F CA -1.384 56.774 58.000 0.262 0.000 1.112 294 F CB 0.554 39.744 39.000 0.317 0.000 1.126 294 F HN 0.533 nan 8.300 nan 0.000 0.481 295 F N 3.846 123.898 119.950 0.171 0.000 2.547 295 F HA 0.882 5.406 4.527 -0.004 0.000 0.316 295 F C -1.510 174.287 175.800 -0.004 0.000 1.121 295 F CA -1.925 55.964 58.000 -0.186 0.000 0.911 295 F CB 1.155 39.998 39.000 -0.261 0.000 1.179 295 F HN 0.347 nan 8.300 nan 0.000 0.443 296 F N 0.000 119.938 119.950 -0.020 0.000 2.286 296 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 296 F CA 0.000 57.946 58.000 -0.091 0.000 1.383 296 F CB 0.000 38.969 39.000 -0.052 0.000 1.145 296 F HN 0.000 nan 8.300 nan 0.000 0.574