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 1g5f_1_A DATA FIRST_RESID 3 DATA SEQUENCE LGAKPFGEKK FIEIKGRRMA YIDEGTGDPI LFQHGNPTSS YLWRNIMPHC DATA SEQUENCE AGLGRLIACD LIGMGDSDKL DPSGPERYAY AEHRDYLDAL WEALDLGDRV DATA SEQUENCE VLVVHDWGSA LGFDWARRHR ERVQGIAYME AIAMPIEWAD FPEQDRDLFQ DATA SEQUENCE AFRSQAGEEL VLQDNVFVEQ VLPGLILRPL SEAEMAAYRE PFLAAGEARR DATA SEQUENCE PTLSWPRQIP IAGTPADVVA IARDYAGWLS ESPIPKLFIN AEPGALTTGR DATA SEQUENCE MRDFCRTWPN QTEITVAGAH FIQEDSPDEI GAAIAAFVXR LRPA 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.871 176.870 0.002 0.000 1.165 3 L CA 0.000 54.846 54.840 0.009 0.000 0.813 3 L CB 0.000 42.064 42.059 0.009 0.000 0.961 4 G N -0.825 107.973 108.800 -0.004 0.000 2.301 4 G HA2 0.493 4.466 3.960 0.023 0.000 0.290 4 G HA3 0.493 4.466 3.960 0.023 0.000 0.290 4 G C -0.577 174.314 174.900 -0.015 0.000 1.669 4 G CA 0.042 45.140 45.100 -0.004 0.000 0.945 4 G HN 0.903 nan 8.290 nan 0.000 0.710 5 A N 0.886 123.721 122.820 0.025 0.000 2.267 5 A HA 0.461 4.794 4.320 0.023 0.000 0.213 5 A C 1.189 178.850 177.584 0.128 0.000 1.192 5 A CA 0.756 52.848 52.037 0.092 0.000 0.851 5 A CB 0.081 19.148 19.000 0.112 0.000 0.881 5 A HN 0.464 nan 8.150 nan 0.000 0.494 6 K N 2.117 122.549 120.400 0.055 0.000 2.298 6 K HA 0.222 4.556 4.320 0.023 0.000 0.280 6 K C -2.672 173.958 176.600 0.050 0.000 1.032 6 K CA -1.962 54.364 56.287 0.064 0.000 0.958 6 K CB 0.714 33.230 32.500 0.027 0.000 0.978 6 K HN 0.149 nan 8.250 nan 0.000 0.472 7 P HA -0.037 nan 4.420 nan 0.000 0.272 7 P C 0.627 177.978 177.300 0.085 0.000 1.230 7 P CA -0.256 62.910 63.100 0.110 0.000 0.788 7 P CB 0.419 32.220 31.700 0.169 0.000 0.949 8 F N 1.974 121.892 119.950 -0.053 0.000 2.051 8 F HA 0.091 4.631 4.527 0.021 0.000 0.296 8 F C 1.156 176.931 175.800 -0.041 0.000 1.122 8 F CA 2.220 60.185 58.000 -0.059 0.000 1.201 8 F CB -0.636 38.317 39.000 -0.079 0.000 0.978 8 F HN 0.456 nan 8.300 nan 0.000 0.472 9 G N -0.766 107.917 108.800 -0.194 0.000 2.798 9 G HA2 0.428 4.401 3.960 0.023 0.000 0.286 9 G HA3 0.428 4.401 3.960 0.023 0.000 0.286 9 G C -1.434 173.392 174.900 -0.124 0.000 1.389 9 G CA -0.747 44.172 45.100 -0.301 0.000 0.894 9 G HN -0.065 nan 8.290 nan 0.000 0.488 10 E N 0.104 120.229 120.200 -0.125 0.000 2.373 10 E HA 0.272 4.636 4.350 0.023 0.000 0.263 10 E C -0.276 176.257 176.600 -0.112 0.000 1.073 10 E CA -0.441 55.910 56.400 -0.082 0.000 0.894 10 E CB 1.645 31.306 29.700 -0.065 0.000 1.008 10 E HN 0.286 nan 8.360 nan 0.000 0.420 11 K N 1.811 122.149 120.400 -0.105 0.000 2.276 11 K HA 0.134 4.468 4.320 0.023 0.000 0.283 11 K C -0.327 176.061 176.600 -0.353 0.000 1.044 11 K CA 0.073 56.205 56.287 -0.258 0.000 0.944 11 K CB 0.459 32.816 32.500 -0.238 0.000 1.012 11 K HN 0.202 nan 8.250 nan 0.000 0.472 12 K N 2.832 122.834 120.400 -0.663 0.000 2.156 12 K HA 0.483 4.816 4.320 0.023 0.000 0.250 12 K C -0.889 175.254 176.600 -0.762 0.000 0.955 12 K CA -0.755 55.170 56.287 -0.603 0.000 0.855 12 K CB 1.079 33.075 32.500 -0.839 0.000 1.101 12 K HN 0.296 nan 8.250 nan 0.000 0.434 13 F N 1.462 121.375 119.950 -0.063 0.000 2.563 13 F HA 0.593 5.128 4.527 0.014 0.000 0.316 13 F C -0.218 175.722 175.800 0.232 0.000 1.076 13 F CA -0.929 57.143 58.000 0.121 0.000 0.921 13 F CB 1.509 40.550 39.000 0.068 0.000 1.209 13 F HN 0.282 nan 8.300 nan 0.000 0.462 14 I N 1.391 122.222 120.570 0.435 0.000 2.752 14 I HA 0.276 4.460 4.170 0.023 0.000 0.295 14 I C -1.165 175.087 176.117 0.227 0.000 1.219 14 I CA -0.521 60.960 61.300 0.301 0.000 1.030 14 I CB 1.944 40.103 38.000 0.266 0.000 1.259 14 I HN 0.633 nan 8.210 nan 0.000 0.423 15 E N 7.585 127.884 120.200 0.165 0.000 2.289 15 E HA 0.305 4.669 4.350 0.023 0.000 0.278 15 E C -1.456 175.210 176.600 0.111 0.000 1.032 15 E CA -0.330 56.150 56.400 0.134 0.000 0.854 15 E CB 0.969 30.728 29.700 0.099 0.000 1.046 15 E HN 0.381 nan 8.360 nan 0.000 0.409 16 I N 4.550 125.196 120.570 0.126 0.000 2.478 16 I HA 0.113 4.296 4.170 0.023 0.000 0.287 16 I C 0.162 176.326 176.117 0.080 0.000 1.042 16 I CA -0.586 60.769 61.300 0.092 0.000 1.067 16 I CB 1.507 39.584 38.000 0.129 0.000 1.233 16 I HN 0.754 nan 8.210 nan 0.000 0.431 17 K N 4.220 124.606 120.400 -0.023 0.000 3.071 17 K HA -0.248 4.085 4.320 0.023 0.000 0.262 17 K C 1.017 177.639 176.600 0.037 0.000 0.977 17 K CA 0.741 56.983 56.287 -0.074 0.000 0.721 17 K CB -1.371 30.925 32.500 -0.340 0.000 1.293 17 K HN 1.218 nan 8.250 nan 0.000 0.475 18 G N -0.642 108.192 108.800 0.057 0.000 2.179 18 G HA2 -0.327 3.646 3.960 0.023 0.000 0.260 18 G HA3 -0.327 3.646 3.960 0.023 0.000 0.260 18 G C -0.082 174.876 174.900 0.097 0.000 0.977 18 G CA 0.524 45.663 45.100 0.066 0.000 0.641 18 G HN 0.229 nan 8.290 nan 0.000 0.533 19 R N -0.260 120.332 120.500 0.154 0.000 2.778 19 R HA 0.656 5.009 4.340 0.023 0.000 0.277 19 R C 0.043 176.438 176.300 0.159 0.000 0.977 19 R CA -1.101 55.088 56.100 0.149 0.000 0.950 19 R CB 1.269 31.670 30.300 0.169 0.000 1.165 19 R HN 0.310 nan 8.270 nan 0.000 0.474 20 R N 1.753 122.341 120.500 0.148 0.000 2.254 20 R HA 0.405 4.759 4.340 0.023 0.000 0.318 20 R C -0.437 176.012 176.300 0.248 0.000 1.031 20 R CA -0.016 56.208 56.100 0.207 0.000 0.905 20 R CB 0.744 31.162 30.300 0.197 0.000 1.050 20 R HN 0.500 nan 8.270 nan 0.000 0.456 21 M N 3.084 122.847 119.600 0.271 0.000 2.456 21 M HA 0.493 4.987 4.480 0.023 0.000 0.324 21 M C -0.606 175.834 176.300 0.234 0.000 1.124 21 M CA -0.920 54.523 55.300 0.239 0.000 0.959 21 M CB 2.335 35.057 32.600 0.204 0.000 1.692 21 M HN 0.706 nan 8.290 nan 0.000 0.444 22 A N 2.571 125.450 122.820 0.098 0.000 2.312 22 A HA 0.909 5.242 4.320 0.023 0.000 0.328 22 A C -1.451 176.178 177.584 0.075 0.000 1.158 22 A CA -0.385 51.508 52.037 -0.241 0.000 0.821 22 A CB 0.731 19.451 19.000 -0.467 0.000 1.170 22 A HN 0.844 nan 8.150 nan 0.000 0.490 23 Y N -1.310 118.867 120.300 -0.206 0.000 2.677 23 Y HA 0.705 5.267 4.550 0.020 0.000 0.334 23 Y C -1.462 174.418 175.900 -0.032 0.000 1.196 23 Y CA -1.582 56.501 58.100 -0.029 0.000 1.059 23 Y CB 0.540 39.030 38.460 0.050 0.000 1.315 23 Y HN 0.529 nan 8.280 nan 0.000 0.455 24 I N 2.270 122.896 120.570 0.093 0.000 2.412 24 I HA 0.437 4.621 4.170 0.023 0.000 0.296 24 I C -1.164 175.065 176.117 0.187 0.000 0.987 24 I CA -0.415 60.911 61.300 0.044 0.000 1.180 24 I CB 1.759 39.855 38.000 0.160 0.000 1.340 24 I HN 0.652 nan 8.210 nan 0.000 0.455 25 D N 5.765 126.233 120.400 0.113 0.000 2.375 25 D HA 0.265 4.918 4.640 0.023 0.000 0.241 25 D C -1.161 175.206 176.300 0.111 0.000 1.361 25 D CA -0.303 53.810 54.000 0.187 0.000 0.995 25 D CB 1.149 42.133 40.800 0.307 0.000 1.312 25 D HN 0.314 nan 8.370 nan 0.000 0.576 26 E N 1.433 121.719 120.200 0.143 0.000 2.248 26 E HA 0.664 5.028 4.350 0.023 0.000 0.267 26 E C 0.660 177.326 176.600 0.110 0.000 0.877 26 E CA -0.634 55.825 56.400 0.098 0.000 0.759 26 E CB 1.850 31.604 29.700 0.090 0.000 1.182 26 E HN 0.730 nan 8.360 nan 0.000 0.418 27 G N 1.294 110.133 108.800 0.066 0.000 2.698 27 G HA2 -0.152 3.822 3.960 0.023 0.000 0.225 27 G HA3 -0.152 3.822 3.960 0.023 0.000 0.225 27 G C -0.424 174.506 174.900 0.051 0.000 1.345 27 G CA -0.162 44.974 45.100 0.061 0.000 0.871 27 G HN 0.681 nan 8.290 nan 0.000 0.540 28 T N -1.268 113.311 114.554 0.042 0.000 2.864 28 T HA 0.913 5.277 4.350 0.023 0.000 0.299 28 T C 0.556 175.270 174.700 0.025 0.000 1.166 28 T CA 1.662 63.781 62.100 0.032 0.000 1.007 28 T CB 1.149 70.032 68.868 0.025 0.000 1.219 28 T HN 2.963 nan 8.240 nan 0.000 0.506 29 G N 1.955 110.765 108.800 0.017 0.000 2.447 29 G HA2 -0.008 3.966 3.960 0.023 0.000 0.220 29 G HA3 -0.008 3.966 3.960 0.023 0.000 0.220 29 G C -1.431 173.469 174.900 -0.001 0.000 1.261 29 G CA -0.413 44.692 45.100 0.008 0.000 1.000 29 G HN 0.815 nan 8.290 nan 0.000 0.515 30 D N 2.717 123.110 120.400 -0.011 0.000 2.414 30 D HA 0.410 5.064 4.640 0.023 0.000 0.242 30 D C -1.612 174.665 176.300 -0.038 0.000 1.129 30 D CA -0.035 53.950 54.000 -0.025 0.000 0.885 30 D CB 1.166 41.948 40.800 -0.030 0.000 1.198 30 D HN 0.321 nan 8.370 nan 0.000 0.437 31 P HA 0.255 nan 4.420 nan 0.000 0.277 31 P C -0.369 176.851 177.300 -0.133 0.000 1.240 31 P CA -0.282 62.763 63.100 -0.092 0.000 0.798 31 P CB 1.064 32.676 31.700 -0.147 0.000 0.979 32 I N 2.869 123.364 120.570 -0.125 0.000 2.437 32 I HA 0.197 4.380 4.170 0.023 0.000 0.279 32 I C -0.153 175.777 176.117 -0.312 0.000 1.028 32 I CA -0.909 60.248 61.300 -0.239 0.000 1.142 32 I CB 1.455 39.379 38.000 -0.126 0.000 1.266 32 I HN 0.134 nan 8.210 nan 0.000 0.461 33 L N 7.743 128.686 121.223 -0.466 0.000 2.255 33 L HA 0.486 4.840 4.340 0.023 0.000 0.289 33 L C -0.981 175.559 176.870 -0.551 0.000 1.046 33 L CA 0.068 54.637 54.840 -0.452 0.000 0.816 33 L CB 0.175 41.828 42.059 -0.676 0.000 1.197 33 L HN 0.183 nan 8.230 nan 0.000 0.427 34 F N 3.705 123.397 119.950 -0.429 0.000 2.405 34 F HA 0.544 5.084 4.527 0.021 0.000 0.355 34 F C 0.329 175.920 175.800 -0.349 0.000 1.121 34 F CA -0.468 57.070 58.000 -0.771 0.000 1.112 34 F CB 1.206 39.397 39.000 -1.348 0.000 1.126 34 F HN 0.404 nan 8.300 nan 0.000 0.481 35 Q N 4.192 124.026 119.800 0.058 0.000 2.327 35 Q HA 0.194 4.548 4.340 0.023 0.000 0.270 35 Q C -0.306 176.101 176.000 0.679 0.000 1.022 35 Q CA -0.669 55.374 55.803 0.401 0.000 0.773 35 Q CB 0.636 29.568 28.738 0.323 0.000 1.251 35 Q HN 0.682 nan 8.270 nan 0.000 0.457 36 H N 1.287 120.825 119.070 0.780 0.000 2.581 36 H HA 0.705 5.274 4.556 0.021 0.000 0.369 36 H C -0.293 175.246 175.328 0.351 0.000 1.351 36 H CA -0.015 56.388 56.048 0.592 0.000 1.434 36 H CB 0.728 30.765 29.762 0.457 0.000 1.558 36 H HN 0.634 nan 8.280 nan 0.000 0.608 37 G N -0.078 108.934 108.800 0.353 0.000 3.234 37 G HA2 0.139 4.113 3.960 0.023 0.000 0.159 37 G HA3 0.139 4.113 3.960 0.023 0.000 0.159 37 G C -0.764 174.294 174.900 0.264 0.000 1.175 37 G CA -0.813 44.355 45.100 0.113 0.000 0.900 37 G HN 0.697 nan 8.290 nan 0.000 0.621 38 N N 1.080 119.854 118.700 0.123 0.000 2.430 38 N HA 0.525 5.279 4.740 0.023 0.000 0.292 38 N C -2.409 173.296 175.510 0.325 0.000 1.051 38 N CA -1.959 51.154 53.050 0.105 0.000 0.917 38 N CB 2.355 40.751 38.487 -0.152 0.000 1.164 38 N HN 0.095 nan 8.380 nan 0.000 0.484 39 P HA 0.189 nan 4.420 nan 0.000 0.223 39 P C -0.605 176.875 177.300 0.301 0.000 1.878 39 P CA -0.247 62.927 63.100 0.124 0.000 1.038 39 P CB 0.049 31.710 31.700 -0.064 0.000 1.774 40 T N -2.202 112.581 114.554 0.381 0.000 2.946 40 T HA 0.726 5.089 4.350 0.023 0.000 0.295 40 T C 0.475 175.186 174.700 0.018 0.000 1.143 40 T CA -0.381 61.928 62.100 0.349 0.000 0.944 40 T CB 0.737 69.837 68.868 0.386 0.000 1.800 40 T HN 0.275 nan 8.240 nan 0.000 0.590 41 S N -1.230 114.312 115.700 -0.265 0.000 2.755 41 S HA 0.368 4.852 4.470 0.023 0.000 0.286 41 S C 1.294 175.767 174.600 -0.212 0.000 1.207 41 S CA 0.023 57.727 58.200 -0.826 0.000 0.892 41 S CB 0.545 63.623 63.200 -0.204 0.000 1.240 41 S HN 1.247 nan 8.310 nan 0.000 0.525 42 S N 0.004 115.759 115.700 0.092 0.000 2.440 42 S HA -0.191 4.293 4.470 0.023 0.000 0.238 42 S C 1.514 176.284 174.600 0.284 0.000 1.010 42 S CA 1.431 59.850 58.200 0.366 0.000 0.972 42 S CB -1.195 62.184 63.200 0.298 0.000 0.774 42 S HN 0.779 nan 8.310 nan 0.000 0.501 43 Y N 2.060 122.371 120.300 0.019 0.000 2.241 43 Y HA -0.094 4.469 4.550 0.022 0.000 0.286 43 Y C 2.055 177.914 175.900 -0.069 0.000 1.166 43 Y CA 1.180 59.235 58.100 -0.075 0.000 1.203 43 Y CB -0.531 37.769 38.460 -0.267 0.000 0.977 43 Y HN 0.338 nan 8.280 nan 0.000 0.529 44 L N -0.922 120.310 121.223 0.016 0.000 2.187 44 L HA -0.195 4.159 4.340 0.023 0.000 0.213 44 L C 1.154 177.773 176.870 -0.419 0.000 1.100 44 L CA 1.871 56.601 54.840 -0.182 0.000 0.765 44 L CB -0.634 41.235 42.059 -0.318 0.000 0.904 44 L HN 0.331 nan 8.230 nan 0.000 0.437 45 W N -0.266 121.000 121.300 -0.056 0.000 3.278 45 W HA 0.192 4.865 4.660 0.022 0.000 0.308 45 W C 2.263 178.594 176.519 -0.313 0.000 1.253 45 W CA 0.059 57.292 57.345 -0.188 0.000 1.759 45 W CB -0.235 29.062 29.460 -0.272 0.000 1.093 45 W HN 0.104 nan 8.180 nan 0.000 0.648 46 R N 0.846 121.267 120.500 -0.132 0.000 2.133 46 R HA -0.189 4.164 4.340 0.023 0.000 0.247 46 R C 0.976 177.216 176.300 -0.101 0.000 1.151 46 R CA 1.842 57.858 56.100 -0.139 0.000 0.971 46 R CB -0.760 29.354 30.300 -0.310 0.000 0.866 46 R HN 0.122 nan 8.270 nan 0.000 0.447 47 N N -0.024 118.616 118.700 -0.100 0.000 2.280 47 N HA 0.159 4.912 4.740 0.023 0.000 0.192 47 N C 1.324 176.869 175.510 0.059 0.000 1.109 47 N CA 0.462 53.502 53.050 -0.017 0.000 0.855 47 N CB 0.498 38.974 38.487 -0.017 0.000 0.974 47 N HN 0.372 nan 8.380 nan 0.000 0.482 48 I N -0.063 120.507 120.570 0.001 0.000 3.039 48 I HA 0.063 4.246 4.170 0.023 0.000 0.270 48 I C 1.937 178.010 176.117 -0.074 0.000 1.150 48 I CA 0.293 61.631 61.300 0.064 0.000 1.448 48 I CB 0.070 38.179 38.000 0.182 0.000 1.197 48 I HN -0.065 nan 8.210 nan 0.000 0.450 49 M N 0.878 120.180 119.600 -0.496 0.000 2.202 49 M HA -0.138 4.356 4.480 0.023 0.000 0.262 49 M C -0.612 175.330 176.300 -0.597 0.000 1.063 49 M CA 2.156 56.907 55.300 -0.916 0.000 1.097 49 M CB -1.459 30.114 32.600 -1.711 0.000 1.382 49 M HN 0.062 nan 8.290 nan 0.000 0.413 50 P HA -0.148 nan 4.420 nan 0.000 0.216 50 P C 0.725 177.999 177.300 -0.043 0.000 1.150 50 P CA 1.419 64.501 63.100 -0.030 0.000 0.837 50 P CB -0.211 31.497 31.700 0.013 0.000 0.786 51 H N -2.601 116.452 119.070 -0.027 0.000 2.518 51 H HA -0.022 4.547 4.556 0.022 0.000 0.289 51 H C 1.160 176.509 175.328 0.034 0.000 1.051 51 H CA 0.849 56.906 56.048 0.015 0.000 1.280 51 H CB -0.789 28.987 29.762 0.023 0.000 1.380 51 H HN 0.173 nan 8.280 nan 0.000 0.566 52 C N 0.861 120.240 119.300 0.132 0.000 2.693 52 C HA 0.533 5.006 4.460 0.023 0.000 0.286 52 C C 1.275 176.322 174.990 0.096 0.000 1.277 52 C CA -0.434 58.657 59.018 0.122 0.000 1.705 52 C CB -1.531 26.312 27.740 0.172 0.000 1.879 52 C HN 0.558 nan 8.230 nan 0.000 0.607 53 A N 0.503 123.376 122.820 0.089 0.000 2.565 53 A HA 0.404 4.737 4.320 0.023 0.000 0.237 53 A C 1.497 179.124 177.584 0.071 0.000 1.053 53 A CA 1.217 53.314 52.037 0.099 0.000 0.755 53 A CB -0.456 18.596 19.000 0.087 0.000 0.980 53 A HN 1.539 nan 8.150 nan 0.000 0.506 54 G N 1.006 109.846 108.800 0.067 0.000 2.184 54 G HA2 -0.255 3.719 3.960 0.023 0.000 0.264 54 G HA3 -0.255 3.719 3.960 0.023 0.000 0.264 54 G C 0.551 175.475 174.900 0.039 0.000 0.975 54 G CA 0.657 45.785 45.100 0.046 0.000 0.642 54 G HN 0.894 nan 8.290 nan 0.000 0.536 55 L N -0.038 121.214 121.223 0.047 0.000 2.607 55 L HA 0.534 4.887 4.340 0.023 0.000 0.228 55 L C 1.467 178.351 176.870 0.022 0.000 1.123 55 L CA 0.636 55.494 54.840 0.031 0.000 0.890 55 L CB 0.064 42.145 42.059 0.037 0.000 1.103 55 L HN 0.793 nan 8.230 nan 0.000 0.468 56 G N 0.067 108.890 108.800 0.037 0.000 2.350 56 G HA2 0.026 4.000 3.960 0.023 0.000 0.276 56 G HA3 0.026 4.000 3.960 0.023 0.000 0.276 56 G C -1.463 173.467 174.900 0.051 0.000 1.313 56 G CA -0.921 44.196 45.100 0.028 0.000 0.903 56 G HN -0.046 nan 8.290 nan 0.000 0.490 57 R N 0.618 121.141 120.500 0.039 0.000 2.210 57 R HA 0.487 4.840 4.340 0.023 0.000 0.338 57 R C -0.222 176.128 176.300 0.083 0.000 1.062 57 R CA -0.426 55.709 56.100 0.058 0.000 0.902 57 R CB -0.192 30.127 30.300 0.031 0.000 1.050 57 R HN 0.386 nan 8.270 nan 0.000 0.461 58 L N 7.175 128.485 121.223 0.144 0.000 2.278 58 L HA 0.388 4.742 4.340 0.023 0.000 0.287 58 L C -0.115 176.874 176.870 0.198 0.000 1.072 58 L CA -0.264 54.695 54.840 0.198 0.000 0.819 58 L CB 0.704 42.879 42.059 0.193 0.000 1.176 58 L HN 0.535 nan 8.230 nan 0.000 0.435 59 I N 2.936 123.623 120.570 0.195 0.000 2.509 59 I HA 0.701 4.885 4.170 0.023 0.000 0.293 59 I C -0.204 176.040 176.117 0.213 0.000 1.020 59 I CA -0.576 60.831 61.300 0.177 0.000 1.088 59 I CB 2.220 40.256 38.000 0.061 0.000 1.267 59 I HN 0.646 nan 8.210 nan 0.000 0.430 60 A N 4.985 127.950 122.820 0.241 0.000 2.499 60 A HA 0.610 4.944 4.320 0.023 0.000 0.280 60 A C -1.003 176.798 177.584 0.361 0.000 1.135 60 A CA -0.374 51.832 52.037 0.282 0.000 0.744 60 A CB 0.750 19.898 19.000 0.246 0.000 1.213 60 A HN 0.741 nan 8.150 nan 0.000 0.434 61 C N 1.505 121.053 119.300 0.412 0.000 2.370 61 C HA 0.600 5.074 4.460 0.023 0.000 0.354 61 C C -0.140 175.135 174.990 0.474 0.000 1.218 61 C CA -0.549 58.723 59.018 0.423 0.000 2.154 61 C CB 0.752 28.736 27.740 0.408 0.000 2.391 61 C HN 0.764 nan 8.230 nan 0.000 0.540 62 D N 2.458 123.097 120.400 0.397 0.000 2.313 62 D HA 0.359 5.013 4.640 0.023 0.000 0.239 62 D C 0.207 176.764 176.300 0.429 0.000 1.142 62 D CA 0.059 54.334 54.000 0.457 0.000 0.847 62 D CB 0.823 41.763 40.800 0.234 0.000 1.082 62 D HN 0.392 nan 8.370 nan 0.000 0.480 63 L N 1.866 123.424 121.223 0.557 0.000 2.492 63 L HA 0.005 4.359 4.340 0.023 0.000 0.280 63 L C 1.001 178.072 176.870 0.334 0.000 1.240 63 L CA -0.458 54.614 54.840 0.387 0.000 0.831 63 L CB 0.200 42.510 42.059 0.420 0.000 1.100 63 L HN 0.309 nan 8.230 nan 0.000 0.505 64 I N 1.754 122.455 120.570 0.218 0.000 2.775 64 I HA 0.090 4.274 4.170 0.023 0.000 0.290 64 I C 1.170 177.374 176.117 0.145 0.000 1.203 64 I CA 1.534 62.842 61.300 0.012 0.000 1.433 64 I CB 0.554 38.291 38.000 -0.438 0.000 1.354 64 I HN 0.760 nan 8.210 nan 0.000 0.579 65 G N 5.455 114.336 108.800 0.134 0.000 2.184 65 G HA2 -0.271 3.703 3.960 0.023 0.000 0.264 65 G HA3 -0.271 3.703 3.960 0.023 0.000 0.264 65 G C 0.225 175.187 174.900 0.104 0.000 0.975 65 G CA 0.627 45.807 45.100 0.134 0.000 0.642 65 G HN 0.575 nan 8.290 nan 0.000 0.536 66 M N -0.952 118.754 119.600 0.176 0.000 2.690 66 M HA 0.599 5.092 4.480 0.023 0.000 0.302 66 M C 1.319 177.666 176.300 0.077 0.000 1.234 66 M CA -0.104 55.313 55.300 0.195 0.000 0.853 66 M CB 1.826 34.693 32.600 0.445 0.000 1.748 66 M HN 1.209 nan 8.290 nan 0.000 0.469 67 G N 0.937 109.716 108.800 -0.035 0.000 2.634 67 G HA2 -0.252 3.722 3.960 0.023 0.000 0.309 67 G HA3 -0.252 3.722 3.960 0.023 0.000 0.309 67 G C 0.036 174.906 174.900 -0.050 0.000 1.265 67 G CA 0.598 45.663 45.100 -0.057 0.000 0.998 67 G HN 0.811 nan 8.290 nan 0.000 0.551 68 D N 1.206 121.618 120.400 0.020 0.000 2.340 68 D HA 0.307 4.961 4.640 0.023 0.000 0.217 68 D C 0.987 177.400 176.300 0.188 0.000 1.081 68 D CA 0.572 54.633 54.000 0.102 0.000 0.842 68 D CB 0.269 41.160 40.800 0.152 0.000 0.934 68 D HN 0.248 nan 8.370 nan 0.000 0.511 69 S N 0.999 116.778 115.700 0.131 0.000 2.592 69 S HA 0.083 4.566 4.470 0.023 0.000 0.271 69 S C 0.184 174.855 174.600 0.118 0.000 1.326 69 S CA -0.590 57.705 58.200 0.157 0.000 1.024 69 S CB 1.319 64.607 63.200 0.147 0.000 0.921 69 S HN 0.061 nan 8.310 nan 0.000 0.527 70 D N 2.194 122.663 120.400 0.115 0.000 2.419 70 D HA 0.110 4.764 4.640 0.023 0.000 0.236 70 D C 0.232 176.558 176.300 0.044 0.000 1.165 70 D CA 0.337 54.378 54.000 0.068 0.000 0.882 70 D CB 0.463 41.298 40.800 0.058 0.000 1.201 70 D HN 0.174 nan 8.370 nan 0.000 0.443 71 K N 1.129 121.559 120.400 0.050 0.000 2.118 71 K HA 0.383 4.716 4.320 0.023 0.000 0.264 71 K C 0.001 176.624 176.600 0.038 0.000 1.000 71 K CA -0.539 55.810 56.287 0.102 0.000 0.929 71 K CB 0.799 33.357 32.500 0.097 0.000 1.021 71 K HN 0.346 nan 8.250 nan 0.000 0.463 72 L N 2.462 123.699 121.223 0.022 0.000 2.334 72 L HA 0.285 4.639 4.340 0.023 0.000 0.277 72 L C 0.291 177.101 176.870 -0.100 0.000 1.075 72 L CA -0.405 54.325 54.840 -0.183 0.000 0.804 72 L CB 0.988 42.714 42.059 -0.556 0.000 1.174 72 L HN 0.692 nan 8.230 nan 0.000 0.438 73 D N 2.841 123.192 120.400 -0.081 0.000 2.934 73 D HA 0.413 5.067 4.640 0.023 0.000 0.230 73 D C -2.700 173.571 176.300 -0.049 0.000 1.204 73 D CA -1.349 52.623 54.000 -0.046 0.000 0.873 73 D CB 1.850 42.642 40.800 -0.014 0.000 1.645 73 D HN 0.233 nan 8.370 nan 0.000 0.502 74 P HA 0.199 nan 4.420 nan 0.000 0.275 74 P C -0.424 176.843 177.300 -0.055 0.000 1.227 74 P CA -0.289 62.790 63.100 -0.035 0.000 0.781 74 P CB 1.358 33.043 31.700 -0.026 0.000 0.906 75 S N 0.314 116.000 115.700 -0.024 0.000 2.608 75 S HA 0.794 5.278 4.470 0.023 0.000 0.291 75 S C 0.007 174.610 174.600 0.004 0.000 1.146 75 S CA 0.150 58.343 58.200 -0.013 0.000 1.043 75 S CB 0.828 64.087 63.200 0.099 0.000 1.037 75 S HN 0.889 nan 8.310 nan 0.000 0.520 76 G N 2.236 111.040 108.800 0.006 0.000 2.490 76 G HA2 0.423 4.397 3.960 0.023 0.000 0.308 76 G HA3 0.423 4.397 3.960 0.023 0.000 0.308 76 G C -2.806 172.101 174.900 0.012 0.000 1.286 76 G CA -0.695 44.410 45.100 0.009 0.000 0.825 76 G HN 0.404 nan 8.290 nan 0.000 0.479 77 P HA 0.022 nan 4.420 nan 0.000 0.221 77 P C 1.118 178.417 177.300 -0.003 0.000 1.145 77 P CA 1.026 64.132 63.100 0.009 0.000 0.795 77 P CB 0.350 32.057 31.700 0.012 0.000 0.775 78 E N -1.231 118.957 120.200 -0.019 0.000 2.479 78 E HA 0.055 4.418 4.350 0.023 0.000 0.193 78 E C 0.827 177.381 176.600 -0.076 0.000 1.049 78 E CA 0.128 56.507 56.400 -0.035 0.000 0.870 78 E CB 0.028 29.708 29.700 -0.033 0.000 0.944 78 E HN 0.150 nan 8.360 nan 0.000 0.492 79 R N -0.395 120.048 120.500 -0.094 0.000 2.500 79 R HA 0.130 4.484 4.340 0.023 0.000 0.277 79 R C -0.599 175.604 176.300 -0.162 0.000 1.026 79 R CA -0.302 55.662 56.100 -0.227 0.000 1.058 79 R CB 0.105 30.204 30.300 -0.336 0.000 1.078 79 R HN -0.063 nan 8.270 nan 0.000 0.509 80 Y N -0.846 119.280 120.300 -0.290 0.000 4.272 80 Y HA -0.255 4.309 4.550 0.023 0.000 0.232 80 Y C 0.079 175.717 175.900 -0.438 0.000 1.149 80 Y CA 0.568 58.401 58.100 -0.445 0.000 1.961 80 Y CB -2.409 35.810 38.460 -0.402 0.000 1.611 80 Y HN 0.683 nan 8.280 nan 0.000 0.682 81 A N -0.380 122.325 122.820 -0.190 0.000 2.296 81 A HA 0.366 4.699 4.320 0.023 0.000 0.264 81 A C 1.089 178.599 177.584 -0.123 0.000 1.097 81 A CA 0.219 52.167 52.037 -0.149 0.000 0.811 81 A CB 0.113 19.088 19.000 -0.041 0.000 1.072 81 A HN 0.464 nan 8.150 nan 0.000 0.495 82 Y N 1.050 121.268 120.300 -0.136 0.000 2.114 82 Y HA -0.233 4.333 4.550 0.027 0.000 0.282 82 Y C 2.404 178.383 175.900 0.131 0.000 1.165 82 Y CA 2.849 60.987 58.100 0.063 0.000 1.148 82 Y CB -0.502 38.080 38.460 0.203 0.000 0.972 82 Y HN 0.632 nan 8.280 nan 0.000 0.504 83 A N -0.039 122.881 122.820 0.167 0.000 1.940 83 A HA -0.283 4.050 4.320 0.023 0.000 0.219 83 A C 2.216 179.783 177.584 -0.028 0.000 1.176 83 A CA 2.046 54.131 52.037 0.080 0.000 0.631 83 A CB -0.937 18.135 19.000 0.120 0.000 0.814 83 A HN 0.694 nan 8.150 nan 0.000 0.446 84 E N -1.259 118.912 120.200 -0.049 0.000 2.072 84 E HA -0.223 4.141 4.350 0.023 0.000 0.191 84 E C 1.793 178.376 176.600 -0.027 0.000 0.985 84 E CA 1.198 57.563 56.400 -0.057 0.000 0.801 84 E CB -0.216 29.390 29.700 -0.156 0.000 0.750 84 E HN 0.792 nan 8.360 nan 0.000 0.452 85 H N -0.300 118.693 119.070 -0.128 0.000 2.387 85 H HA -0.062 4.508 4.556 0.024 0.000 0.299 85 H C 2.161 177.422 175.328 -0.111 0.000 1.090 85 H CA 1.850 57.844 56.048 -0.090 0.000 1.332 85 H CB 0.047 29.752 29.762 -0.095 0.000 1.386 85 H HN 0.030 nan 8.280 nan 0.000 0.516 86 R N 0.603 121.025 120.500 -0.131 0.000 2.081 86 R HA -0.141 4.213 4.340 0.023 0.000 0.235 86 R C 1.274 177.530 176.300 -0.072 0.000 1.131 86 R CA 1.814 57.811 56.100 -0.172 0.000 0.960 86 R CB 0.061 30.220 30.300 -0.234 0.000 0.856 86 R HN 0.329 nan 8.270 nan 0.000 0.436 87 D N -0.456 119.915 120.400 -0.049 0.000 2.117 87 D HA -0.184 4.470 4.640 0.023 0.000 0.197 87 D C 1.687 177.892 176.300 -0.158 0.000 0.987 87 D CA 1.398 55.339 54.000 -0.098 0.000 0.829 87 D CB -0.292 40.421 40.800 -0.146 0.000 0.961 87 D HN 0.318 nan 8.370 nan 0.000 0.460 88 Y N 0.264 120.497 120.300 -0.112 0.000 2.220 88 Y HA -0.072 4.493 4.550 0.024 0.000 0.291 88 Y C 2.214 178.027 175.900 -0.145 0.000 1.129 88 Y CA 0.347 58.385 58.100 -0.103 0.000 1.161 88 Y CB -0.393 38.009 38.460 -0.096 0.000 0.997 88 Y HN -0.070 nan 8.280 nan 0.000 0.522 89 L N 0.233 121.411 121.223 -0.074 0.000 2.083 89 L HA -0.197 4.157 4.340 0.023 0.000 0.209 89 L C 1.593 178.165 176.870 -0.498 0.000 1.083 89 L CA 1.834 56.429 54.840 -0.409 0.000 0.752 89 L CB -0.775 40.919 42.059 -0.609 0.000 0.899 89 L HN 0.081 nan 8.230 nan 0.000 0.433 90 D N -0.419 119.842 120.400 -0.232 0.000 2.104 90 D HA -0.156 4.498 4.640 0.023 0.000 0.194 90 D C 2.207 178.528 176.300 0.034 0.000 0.994 90 D CA 1.546 55.543 54.000 -0.006 0.000 0.830 90 D CB -0.160 40.704 40.800 0.107 0.000 0.959 90 D HN 0.449 nan 8.370 nan 0.000 0.452 91 A N 0.244 123.048 122.820 -0.028 0.000 1.930 91 A HA -0.112 4.222 4.320 0.023 0.000 0.217 91 A C 2.098 179.687 177.584 0.009 0.000 1.175 91 A CA 0.967 52.996 52.037 -0.013 0.000 0.627 91 A CB -0.640 18.312 19.000 -0.081 0.000 0.815 91 A HN 0.265 nan 8.150 nan 0.000 0.443 92 L N -1.471 119.742 121.223 -0.017 0.000 2.027 92 L HA -0.081 4.273 4.340 0.023 0.000 0.206 92 L C 2.122 179.048 176.870 0.094 0.000 1.074 92 L CA 1.752 56.594 54.840 0.003 0.000 0.745 92 L CB -0.794 41.253 42.059 -0.019 0.000 0.898 92 L HN 0.550 nan 8.230 nan 0.000 0.433 93 W N 0.260 121.473 121.300 -0.145 0.000 2.392 93 W HA -0.129 4.541 4.660 0.017 0.000 0.279 93 W C 2.669 179.125 176.519 -0.105 0.000 1.225 93 W CA 1.260 58.478 57.345 -0.212 0.000 1.233 93 W CB -0.814 28.399 29.460 -0.412 0.000 1.122 93 W HN 0.358 nan 8.180 nan 0.000 0.561 94 E N 0.374 120.687 120.200 0.188 0.000 2.072 94 E HA -0.078 4.286 4.350 0.023 0.000 0.190 94 E C 2.211 178.857 176.600 0.076 0.000 0.982 94 E CA 1.877 58.361 56.400 0.140 0.000 0.803 94 E CB -0.635 29.144 29.700 0.131 0.000 0.755 94 E HN -0.029 nan 8.360 nan 0.000 0.453 95 A N 0.560 123.409 122.820 0.049 0.000 2.019 95 A HA -0.061 4.273 4.320 0.023 0.000 0.219 95 A C 2.147 179.728 177.584 -0.004 0.000 1.164 95 A CA 1.130 53.179 52.037 0.020 0.000 0.644 95 A CB -0.605 18.399 19.000 0.007 0.000 0.805 95 A HN 0.354 nan 8.150 nan 0.000 0.449 96 L N -0.918 120.285 121.223 -0.033 0.000 2.552 96 L HA -0.037 4.316 4.340 0.023 0.000 0.227 96 L C 0.444 177.299 176.870 -0.025 0.000 1.146 96 L CA 0.534 55.333 54.840 -0.068 0.000 0.858 96 L CB -0.583 41.390 42.059 -0.143 0.000 0.969 96 L HN 0.455 nan 8.230 nan 0.000 0.451 97 D N 0.297 120.698 120.400 0.002 0.000 2.927 97 D HA -0.209 4.445 4.640 0.023 0.000 0.236 97 D C 0.730 177.028 176.300 -0.003 0.000 1.163 97 D CA 0.351 54.360 54.000 0.016 0.000 0.801 97 D CB -0.839 39.974 40.800 0.022 0.000 0.975 97 D HN 0.206 nan 8.370 nan 0.000 0.413 98 L N 0.674 121.887 121.223 -0.018 0.000 2.313 98 L HA 0.241 4.595 4.340 0.023 0.000 0.214 98 L C 2.058 178.922 176.870 -0.009 0.000 1.119 98 L CA 0.633 55.440 54.840 -0.055 0.000 0.809 98 L CB -0.741 41.233 42.059 -0.141 0.000 0.933 98 L HN 0.677 nan 8.230 nan 0.000 0.449 99 G N 1.392 110.211 108.800 0.031 0.000 2.681 99 G HA2 -0.282 3.691 3.960 0.023 0.000 0.220 99 G HA3 -0.282 3.691 3.960 0.023 0.000 0.220 99 G C -0.348 174.590 174.900 0.063 0.000 1.353 99 G CA 0.030 45.153 45.100 0.038 0.000 0.872 99 G HN 0.421 nan 8.290 nan 0.000 0.557 100 D N -1.059 119.371 120.400 0.050 0.000 2.501 100 D HA 0.302 4.955 4.640 0.023 0.000 0.226 100 D C 0.926 177.256 176.300 0.050 0.000 1.198 100 D CA -0.196 53.840 54.000 0.062 0.000 0.830 100 D CB 0.360 41.188 40.800 0.047 0.000 1.014 100 D HN 0.355 nan 8.370 nan 0.000 0.496 101 R N 0.910 121.430 120.500 0.033 0.000 2.653 101 R HA 0.295 4.649 4.340 0.023 0.000 0.269 101 R C -1.092 175.206 176.300 -0.005 0.000 1.603 101 R CA -0.464 55.645 56.100 0.014 0.000 1.671 101 R CB 1.204 31.501 30.300 -0.005 0.000 1.300 101 R HN 0.006 nan 8.270 nan 0.000 0.668 102 V N 1.449 121.375 119.914 0.019 0.000 2.509 102 V HA 0.343 4.477 4.120 0.023 0.000 0.284 102 V C 0.512 176.582 176.094 -0.040 0.000 1.047 102 V CA -0.682 61.597 62.300 -0.035 0.000 0.952 102 V CB 2.116 33.919 31.823 -0.033 0.000 0.988 102 V HN 0.039 nan 8.190 nan 0.000 0.469 103 V N 6.605 126.452 119.914 -0.111 0.000 2.370 103 V HA 0.424 4.558 4.120 0.023 0.000 0.283 103 V C -0.089 175.895 176.094 -0.185 0.000 1.023 103 V CA -0.407 61.835 62.300 -0.098 0.000 0.857 103 V CB 1.461 33.209 31.823 -0.126 0.000 0.985 103 V HN 0.616 nan 8.190 nan 0.000 0.443 104 L N 5.586 126.753 121.223 -0.094 0.000 2.307 104 L HA 0.641 4.994 4.340 0.023 0.000 0.282 104 L C -0.579 176.187 176.870 -0.173 0.000 1.051 104 L CA -0.671 54.068 54.840 -0.168 0.000 0.804 104 L CB 1.833 43.891 42.059 -0.002 0.000 1.197 104 L HN 0.331 nan 8.230 nan 0.000 0.431 105 V N 4.238 123.918 119.914 -0.390 0.000 2.380 105 V HA 0.444 4.577 4.120 0.023 0.000 0.286 105 V C -0.107 175.826 176.094 -0.267 0.000 1.015 105 V CA -0.592 61.455 62.300 -0.422 0.000 0.834 105 V CB 1.806 33.026 31.823 -1.004 0.000 1.009 105 V HN 0.545 nan 8.190 nan 0.000 0.428 106 V N 1.288 121.229 119.914 0.044 0.000 3.046 106 V HA 0.772 4.906 4.120 0.023 0.000 0.316 106 V C -0.787 175.550 176.094 0.405 0.000 1.104 106 V CA -0.552 61.861 62.300 0.187 0.000 1.006 106 V CB 2.268 34.078 31.823 -0.022 0.000 1.058 106 V HN 0.956 nan 8.190 nan 0.000 0.440 107 H N 0.342 119.563 119.070 0.252 0.000 3.085 107 H HA 0.317 4.886 4.556 0.022 0.000 0.356 107 H C -0.090 175.247 175.328 0.014 0.000 1.178 107 H CA 0.569 56.705 56.048 0.146 0.000 1.214 107 H CB 2.482 32.345 29.762 0.167 0.000 1.881 107 H HN 1.138 nan 8.280 nan 0.000 0.538 108 D N 2.034 122.047 120.400 -0.644 0.000 3.417 108 D HA -0.339 4.314 4.640 0.023 0.000 0.163 108 D C 0.798 176.822 176.300 -0.461 0.000 1.070 108 D CA 2.613 56.265 54.000 -0.580 0.000 1.047 108 D CB -0.947 39.490 40.800 -0.606 0.000 0.514 108 D HN 0.669 nan 8.370 nan 0.000 0.532 109 W N 0.091 121.146 121.300 -0.408 0.000 2.421 109 W HA 0.116 4.790 4.660 0.024 0.000 0.270 109 W C 2.449 178.753 176.519 -0.358 0.000 1.233 109 W CA 0.696 57.711 57.345 -0.550 0.000 1.226 109 W CB -0.437 28.225 29.460 -1.330 0.000 1.121 109 W HN 0.414 nan 8.180 nan 0.000 0.579 110 G N -0.390 108.374 108.800 -0.059 0.000 2.443 110 G HA2 -0.270 3.704 3.960 0.023 0.000 0.219 110 G HA3 -0.270 3.704 3.960 0.023 0.000 0.219 110 G C 1.553 176.423 174.900 -0.050 0.000 1.131 110 G CA 1.317 46.425 45.100 0.013 0.000 0.775 110 G HN 0.320 nan 8.290 nan 0.000 0.547 111 S N 0.866 116.435 115.700 -0.219 0.000 2.395 111 S HA 0.281 4.764 4.470 0.023 0.000 0.225 111 S C 2.608 176.770 174.600 -0.729 0.000 1.027 111 S CA 1.216 59.021 58.200 -0.657 0.000 0.965 111 S CB -0.345 62.421 63.200 -0.723 0.000 0.812 111 S HN 0.468 nan 8.310 nan 0.000 0.482 112 A N 2.172 124.842 122.820 -0.249 0.000 1.877 112 A HA 0.132 4.466 4.320 0.023 0.000 0.216 112 A C 2.328 180.093 177.584 0.303 0.000 1.186 112 A CA 1.474 53.561 52.037 0.083 0.000 0.620 112 A CB -0.929 18.282 19.000 0.352 0.000 0.822 112 A HN 0.531 nan 8.150 nan 0.000 0.443 113 L N -0.848 120.598 121.223 0.370 0.000 2.027 113 L HA -0.090 4.264 4.340 0.023 0.000 0.206 113 L C 2.861 179.898 176.870 0.278 0.000 1.074 113 L CA 1.143 56.190 54.840 0.344 0.000 0.745 113 L CB -0.753 41.380 42.059 0.123 0.000 0.898 113 L HN 0.487 nan 8.230 nan 0.000 0.433 114 G N -0.572 108.339 108.800 0.186 0.000 2.402 114 G HA2 -0.241 3.732 3.960 0.023 0.000 0.216 114 G HA3 -0.241 3.732 3.960 0.023 0.000 0.216 114 G C 1.351 176.479 174.900 0.380 0.000 1.162 114 G CA 0.323 45.617 45.100 0.323 0.000 0.777 114 G HN 0.140 nan 8.290 nan 0.000 0.539 115 F N 1.330 121.307 119.950 0.045 0.000 2.134 115 F HA 0.026 4.567 4.527 0.023 0.000 0.299 115 F C 2.258 178.079 175.800 0.036 0.000 1.097 115 F CA 0.765 58.694 58.000 -0.118 0.000 1.264 115 F CB -0.870 37.636 39.000 -0.823 0.000 1.001 115 F HN 0.211 nan 8.300 nan 0.000 0.479 116 D N -1.223 119.365 120.400 0.313 0.000 2.117 116 D HA -0.254 4.400 4.640 0.023 0.000 0.198 116 D C 2.187 178.700 176.300 0.356 0.000 0.982 116 D CA 1.177 55.436 54.000 0.432 0.000 0.828 116 D CB -0.429 40.725 40.800 0.591 0.000 0.967 116 D HN 0.275 nan 8.370 nan 0.000 0.464 117 W N 1.136 122.602 121.300 0.276 0.000 2.358 117 W HA -0.079 4.592 4.660 0.018 0.000 0.303 117 W C 2.299 178.995 176.519 0.295 0.000 1.208 117 W CA 2.322 59.865 57.345 0.331 0.000 1.274 117 W CB -0.484 29.232 29.460 0.427 0.000 1.138 117 W HN 0.053 nan 8.180 nan 0.000 0.515 118 A N 0.503 123.613 122.820 0.484 0.000 1.902 118 A HA -0.226 4.108 4.320 0.023 0.000 0.217 118 A C 2.088 179.477 177.584 -0.325 0.000 1.181 118 A CA 1.921 54.122 52.037 0.273 0.000 0.623 118 A CB -1.001 18.327 19.000 0.548 0.000 0.818 118 A HN 0.419 nan 8.150 nan 0.000 0.443 119 R N -0.444 119.690 120.500 -0.610 0.000 2.081 119 R HA -0.099 4.255 4.340 0.023 0.000 0.235 119 R C 2.236 178.050 176.300 -0.809 0.000 1.131 119 R CA 1.577 56.867 56.100 -1.349 0.000 0.960 119 R CB -0.203 29.650 30.300 -0.746 0.000 0.856 119 R HN 0.515 nan 8.270 nan 0.000 0.436 120 R N -1.341 118.866 120.500 -0.488 0.000 2.193 120 R HA -0.039 4.314 4.340 0.023 0.000 0.213 120 R C 0.341 176.143 176.300 -0.829 0.000 1.055 120 R CA 0.962 56.735 56.100 -0.545 0.000 0.995 120 R CB 0.139 30.191 30.300 -0.413 0.000 0.893 120 R HN 0.402 nan 8.270 nan 0.000 0.459 121 H N -0.707 117.984 119.070 -0.632 0.000 2.651 121 H HA 0.149 4.718 4.556 0.022 0.000 0.241 121 H C 0.851 175.936 175.328 -0.404 0.000 1.225 121 H CA -0.390 55.276 56.048 -0.637 0.000 0.942 121 H CB 0.390 29.409 29.762 -1.239 0.000 1.996 121 H HN 0.111 nan 8.280 nan 0.000 0.600 122 R N 0.714 121.065 120.500 -0.250 0.000 2.154 122 R HA -0.196 4.157 4.340 0.023 0.000 0.248 122 R C 0.556 176.884 176.300 0.047 0.000 1.155 122 R CA 1.966 58.041 56.100 -0.042 0.000 0.979 122 R CB -0.287 29.996 30.300 -0.029 0.000 0.869 122 R HN 0.429 nan 8.270 nan 0.000 0.452 123 E N 0.554 120.748 120.200 -0.011 0.000 2.347 123 E HA -0.080 4.283 4.350 0.023 0.000 0.196 123 E C 1.561 178.184 176.600 0.039 0.000 1.008 123 E CA 0.696 57.106 56.400 0.017 0.000 0.852 123 E CB 0.056 29.750 29.700 -0.009 0.000 0.783 123 E HN 0.495 nan 8.360 nan 0.000 0.505 124 R N 0.406 120.934 120.500 0.046 0.000 2.334 124 R HA 0.131 4.484 4.340 0.023 0.000 0.216 124 R C -0.137 176.251 176.300 0.145 0.000 0.905 124 R CA -0.053 56.103 56.100 0.093 0.000 1.064 124 R CB 0.873 31.245 30.300 0.120 0.000 1.046 124 R HN -0.092 nan 8.270 nan 0.000 0.508 125 V N 1.781 121.788 119.914 0.155 0.000 2.348 125 V HA 0.072 4.205 4.120 0.023 0.000 0.270 125 V C 1.004 177.173 176.094 0.125 0.000 1.037 125 V CA -0.159 62.256 62.300 0.191 0.000 0.872 125 V CB 1.372 33.363 31.823 0.280 0.000 1.002 125 V HN 0.211 nan 8.190 nan 0.000 0.464 126 Q N 3.648 123.493 119.800 0.075 0.000 2.212 126 Q HA 0.261 4.615 4.340 0.023 0.000 0.199 126 Q C 0.796 176.801 176.000 0.008 0.000 0.950 126 Q CA 1.007 56.820 55.803 0.017 0.000 0.863 126 Q CB 0.612 29.330 28.738 -0.033 0.000 0.944 126 Q HN 0.926 nan 8.270 nan 0.000 0.465 127 G N -0.090 108.749 108.800 0.064 0.000 2.579 127 G HA2 0.494 4.468 3.960 0.023 0.000 0.292 127 G HA3 0.494 4.468 3.960 0.023 0.000 0.292 127 G C -1.755 173.328 174.900 0.305 0.000 1.484 127 G CA -0.758 44.445 45.100 0.171 0.000 0.813 127 G HN 0.134 nan 8.290 nan 0.000 0.515 128 I N 0.938 121.772 120.570 0.440 0.000 2.478 128 I HA 0.589 4.773 4.170 0.023 0.000 0.287 128 I C 0.180 176.500 176.117 0.338 0.000 1.042 128 I CA -0.899 60.623 61.300 0.369 0.000 1.067 128 I CB 2.138 40.351 38.000 0.355 0.000 1.233 128 I HN 0.693 nan 8.210 nan 0.000 0.431 129 A N 6.740 129.702 122.820 0.237 0.000 2.303 129 A HA 0.834 5.168 4.320 0.023 0.000 0.320 129 A C -1.214 176.529 177.584 0.264 0.000 1.192 129 A CA -0.327 51.752 52.037 0.069 0.000 0.821 129 A CB 0.638 19.603 19.000 -0.059 0.000 1.188 129 A HN 0.679 nan 8.150 nan 0.000 0.492 130 Y N 0.059 120.458 120.300 0.165 0.000 2.581 130 Y HA 0.838 5.402 4.550 0.022 0.000 0.345 130 Y C -0.815 175.251 175.900 0.277 0.000 1.036 130 Y CA -1.822 56.429 58.100 0.251 0.000 1.042 130 Y CB 1.508 40.224 38.460 0.426 0.000 1.289 130 Y HN 0.824 nan 8.280 nan 0.000 0.471 131 M N 0.541 120.343 119.600 0.337 0.000 2.414 131 M HA 0.446 4.940 4.480 0.023 0.000 0.287 131 M C -1.163 175.325 176.300 0.313 0.000 1.181 131 M CA -0.779 54.660 55.300 0.231 0.000 0.933 131 M CB 2.442 35.099 32.600 0.095 0.000 1.732 131 M HN 0.769 nan 8.290 nan 0.000 0.486 132 E N 0.512 120.856 120.200 0.241 0.000 2.160 132 E HA -0.170 4.194 4.350 0.023 0.000 0.180 132 E C -0.671 175.980 176.600 0.084 0.000 1.452 132 E CA 1.229 57.726 56.400 0.161 0.000 0.683 132 E CB -1.036 28.712 29.700 0.081 0.000 1.072 132 E HN 0.797 nan 8.360 nan 0.000 0.332 133 A N 0.778 123.688 122.820 0.151 0.000 2.282 133 A HA 0.758 5.092 4.320 0.023 0.000 0.324 133 A C 0.429 178.027 177.584 0.022 0.000 1.119 133 A CA -0.644 51.432 52.037 0.064 0.000 0.880 133 A CB 0.994 20.138 19.000 0.240 0.000 1.294 133 A HN 0.264 nan 8.150 nan 0.000 0.493 134 I N 1.383 121.930 120.570 -0.037 0.000 2.317 134 I HA 0.242 4.426 4.170 0.023 0.000 0.286 134 I C 1.152 177.467 176.117 0.331 0.000 1.119 134 I CA -0.057 61.233 61.300 -0.016 0.000 1.228 134 I CB 0.998 38.827 38.000 -0.284 0.000 1.476 134 I HN 0.718 nan 8.210 nan 0.000 0.514 135 A N 7.178 130.224 122.820 0.375 0.000 2.169 135 A HA 0.284 4.617 4.320 0.023 0.000 0.212 135 A C 0.785 178.721 177.584 0.587 0.000 1.153 135 A CA 0.602 52.998 52.037 0.598 0.000 0.756 135 A CB 0.041 19.235 19.000 0.323 0.000 0.813 135 A HN 0.740 nan 8.150 nan 0.000 0.471 136 M N -4.293 115.477 119.600 0.284 0.000 2.956 136 M HA 0.490 4.984 4.480 0.023 0.000 0.272 136 M C -3.429 172.835 176.300 -0.061 0.000 1.132 136 M CA -1.755 53.575 55.300 0.050 0.000 0.805 136 M CB 0.854 33.382 32.600 -0.121 0.000 1.639 136 M HN -0.280 nan 8.290 nan 0.000 0.520 137 P HA 0.445 nan 4.420 nan 0.000 0.271 137 P C -1.085 176.135 177.300 -0.134 0.000 1.216 137 P CA -0.238 62.783 63.100 -0.132 0.000 0.776 137 P CB 0.437 32.052 31.700 -0.141 0.000 0.881 138 I N -1.653 118.834 120.570 -0.138 0.000 3.294 138 I HA 0.652 4.836 4.170 0.023 0.000 0.311 138 I C -0.413 175.597 176.117 -0.179 0.000 1.111 138 I CA -1.201 60.017 61.300 -0.136 0.000 0.976 138 I CB 2.051 39.990 38.000 -0.103 0.000 1.260 138 I HN 0.043 nan 8.210 nan 0.000 0.474 139 E N 0.741 120.858 120.200 -0.139 0.000 2.264 139 E HA 0.208 4.572 4.350 0.023 0.000 0.260 139 E C -0.197 176.330 176.600 -0.122 0.000 0.961 139 E CA -0.443 55.874 56.400 -0.137 0.000 0.834 139 E CB 1.411 31.093 29.700 -0.029 0.000 1.230 139 E HN 0.824 nan 8.360 nan 0.000 0.412 140 W N 0.832 122.151 121.300 0.032 0.000 2.374 140 W HA -0.132 4.542 4.660 0.023 0.000 0.288 140 W C 2.011 178.576 176.519 0.078 0.000 1.218 140 W CA 1.265 58.637 57.345 0.045 0.000 1.245 140 W CB 0.002 29.469 29.460 0.012 0.000 1.126 140 W HN 0.640 nan 8.180 nan 0.000 0.545 141 A N -0.206 122.765 122.820 0.251 0.000 2.121 141 A HA -0.168 4.165 4.320 0.023 0.000 0.218 141 A C 1.446 179.103 177.584 0.121 0.000 1.154 141 A CA 1.751 53.886 52.037 0.164 0.000 0.679 141 A CB -0.505 18.557 19.000 0.102 0.000 0.795 141 A HN 0.194 nan 8.150 nan 0.000 0.458 142 D N -1.830 118.632 120.400 0.104 0.000 2.348 142 D HA 0.093 4.747 4.640 0.023 0.000 0.211 142 D C -0.082 176.256 176.300 0.063 0.000 0.998 142 D CA 0.085 54.115 54.000 0.050 0.000 0.873 142 D CB 0.022 40.822 40.800 0.002 0.000 0.925 142 D HN 0.418 nan 8.370 nan 0.000 0.524 143 F N 1.881 121.830 119.950 -0.002 0.000 2.412 143 F HA 0.249 4.789 4.527 0.022 0.000 0.348 143 F C -1.978 173.822 175.800 -0.001 0.000 1.102 143 F CA -2.466 55.523 58.000 -0.017 0.000 1.196 143 F CB 0.836 39.889 39.000 0.089 0.000 1.144 143 F HN -0.309 nan 8.300 nan 0.000 0.541 144 P HA -0.120 nan 4.420 nan 0.000 0.257 144 P C 0.465 177.753 177.300 -0.021 0.000 1.162 144 P CA 0.691 63.621 63.100 -0.283 0.000 0.762 144 P CB 0.406 31.820 31.700 -0.478 0.000 0.753 145 E N 3.574 123.786 120.200 0.021 0.000 2.085 145 E HA -0.314 4.049 4.350 0.023 0.000 0.194 145 E C 1.640 178.280 176.600 0.065 0.000 0.994 145 E CA 1.509 57.949 56.400 0.066 0.000 0.801 145 E CB 0.091 29.812 29.700 0.036 0.000 0.743 145 E HN 0.584 nan 8.360 nan 0.000 0.453 146 Q N -0.179 119.641 119.800 0.034 0.000 2.224 146 Q HA -0.137 4.217 4.340 0.023 0.000 0.203 146 Q C 0.829 176.877 176.000 0.079 0.000 0.970 146 Q CA 1.661 57.487 55.803 0.039 0.000 0.865 146 Q CB 0.201 28.951 28.738 0.020 0.000 0.922 146 Q HN 0.193 nan 8.270 nan 0.000 0.445 147 D N -0.023 120.454 120.400 0.129 0.000 2.398 147 D HA 0.071 4.724 4.640 0.023 0.000 0.210 147 D C 1.318 177.886 176.300 0.447 0.000 1.094 147 D CA -0.146 54.018 54.000 0.274 0.000 0.839 147 D CB 0.109 41.069 40.800 0.266 0.000 0.963 147 D HN 0.275 nan 8.370 nan 0.000 0.506 148 R N 1.335 122.053 120.500 0.363 0.000 2.094 148 R HA -0.152 4.202 4.340 0.023 0.000 0.239 148 R C 1.351 177.659 176.300 0.014 0.000 1.137 148 R CA 1.609 57.886 56.100 0.297 0.000 0.943 148 R CB 0.123 30.548 30.300 0.210 0.000 0.850 148 R HN -0.020 nan 8.270 nan 0.000 0.433 149 D N 0.444 120.826 120.400 -0.030 0.000 2.104 149 D HA -0.192 4.461 4.640 0.023 0.000 0.194 149 D C 1.902 178.103 176.300 -0.165 0.000 0.994 149 D CA 1.102 55.025 54.000 -0.127 0.000 0.830 149 D CB -0.249 40.494 40.800 -0.096 0.000 0.959 149 D HN 0.168 nan 8.370 nan 0.000 0.452 150 L N 0.095 121.239 121.223 -0.133 0.000 2.042 150 L HA -0.153 4.201 4.340 0.023 0.000 0.210 150 L C 2.066 178.528 176.870 -0.680 0.000 1.076 150 L CA 1.524 56.127 54.840 -0.396 0.000 0.749 150 L CB -0.705 41.152 42.059 -0.336 0.000 0.893 150 L HN -0.117 nan 8.230 nan 0.000 0.432 151 F N -0.363 119.369 119.950 -0.363 0.000 2.325 151 F HA -0.110 4.430 4.527 0.022 0.000 0.299 151 F C 2.542 178.310 175.800 -0.053 0.000 1.090 151 F CA 1.120 59.045 58.000 -0.126 0.000 1.392 151 F CB -0.523 38.468 39.000 -0.015 0.000 1.053 151 F HN 0.222 nan 8.300 nan 0.000 0.521 152 Q N -0.345 119.391 119.800 -0.107 0.000 2.119 152 Q HA -0.115 4.239 4.340 0.023 0.000 0.201 152 Q C 2.522 178.460 176.000 -0.104 0.000 0.972 152 Q CA 1.235 56.906 55.803 -0.219 0.000 0.847 152 Q CB -0.381 28.039 28.738 -0.530 0.000 0.903 152 Q HN 0.414 nan 8.270 nan 0.000 0.433 153 A N 0.542 123.251 122.820 -0.186 0.000 1.898 153 A HA -0.161 4.173 4.320 0.023 0.000 0.216 153 A C 1.679 179.254 177.584 -0.015 0.000 1.181 153 A CA 1.066 53.013 52.037 -0.150 0.000 0.620 153 A CB -0.618 18.233 19.000 -0.248 0.000 0.819 153 A HN 0.266 nan 8.150 nan 0.000 0.442 154 F N 0.014 119.948 119.950 -0.026 0.000 2.161 154 F HA -0.076 4.466 4.527 0.024 0.000 0.300 154 F C 1.962 177.794 175.800 0.053 0.000 1.089 154 F CA 1.116 59.112 58.000 -0.006 0.000 1.282 154 F CB -0.534 38.441 39.000 -0.041 0.000 1.010 154 F HN 0.119 nan 8.300 nan 0.000 0.485 155 R N 0.345 121.013 120.500 0.279 0.000 3.298 155 R HA 0.176 4.529 4.340 0.023 0.000 0.249 155 R C 0.127 176.511 176.300 0.139 0.000 1.563 155 R CA 0.178 56.413 56.100 0.225 0.000 1.378 155 R CB -0.342 30.132 30.300 0.290 0.000 1.250 155 R HN 0.257 nan 8.270 nan 0.000 0.580 156 S N -2.123 113.643 115.700 0.110 0.000 2.794 156 S HA 0.167 4.650 4.470 0.023 0.000 0.299 156 S C 0.516 175.154 174.600 0.064 0.000 1.179 156 S CA -0.991 57.248 58.200 0.065 0.000 0.838 156 S CB 1.514 64.729 63.200 0.025 0.000 1.206 156 S HN -0.081 nan 8.310 nan 0.000 0.523 157 Q N 0.109 119.934 119.800 0.043 0.000 2.437 157 Q HA 0.131 4.485 4.340 0.023 0.000 0.210 157 Q C 1.924 177.949 176.000 0.041 0.000 0.972 157 Q CA 1.352 57.178 55.803 0.039 0.000 0.903 157 Q CB -0.861 27.893 28.738 0.027 0.000 0.967 157 Q HN 0.820 nan 8.270 nan 0.000 0.486 158 A N 0.165 123.009 122.820 0.041 0.000 2.169 158 A HA 0.135 4.468 4.320 0.023 0.000 0.212 158 A C 2.199 179.831 177.584 0.080 0.000 1.153 158 A CA 0.928 52.990 52.037 0.041 0.000 0.756 158 A CB -0.509 18.500 19.000 0.014 0.000 0.813 158 A HN 0.388 nan 8.150 nan 0.000 0.471 159 G N 0.202 109.071 108.800 0.115 0.000 2.446 159 G HA2 -0.256 3.717 3.960 0.023 0.000 0.217 159 G HA3 -0.256 3.717 3.960 0.023 0.000 0.217 159 G C 1.317 176.285 174.900 0.114 0.000 1.168 159 G CA 1.295 46.503 45.100 0.180 0.000 0.771 159 G HN 0.510 nan 8.290 nan 0.000 0.551 160 E N 0.134 120.375 120.200 0.069 0.000 2.058 160 E HA -0.105 4.259 4.350 0.023 0.000 0.194 160 E C 2.286 178.912 176.600 0.044 0.000 0.997 160 E CA 1.351 57.777 56.400 0.042 0.000 0.801 160 E CB -0.251 29.469 29.700 0.033 0.000 0.746 160 E HN 0.714 nan 8.360 nan 0.000 0.450 161 E N 0.176 120.406 120.200 0.049 0.000 2.047 161 E HA -0.175 4.188 4.350 0.023 0.000 0.191 161 E C 2.021 178.656 176.600 0.059 0.000 0.987 161 E CA 0.835 57.262 56.400 0.044 0.000 0.799 161 E CB -0.122 29.600 29.700 0.036 0.000 0.752 161 E HN 0.204 nan 8.360 nan 0.000 0.449 162 L N 0.209 121.486 121.223 0.091 0.000 2.012 162 L HA -0.199 4.155 4.340 0.023 0.000 0.210 162 L C 2.434 179.377 176.870 0.121 0.000 1.073 162 L CA 1.111 56.030 54.840 0.133 0.000 0.748 162 L CB -0.274 41.932 42.059 0.246 0.000 0.891 162 L HN 0.139 nan 8.230 nan 0.000 0.431 163 V N -0.856 119.108 119.914 0.082 0.000 2.403 163 V HA -0.109 4.025 4.120 0.023 0.000 0.239 163 V C 2.175 178.257 176.094 -0.019 0.000 1.041 163 V CA 0.801 63.098 62.300 -0.005 0.000 1.051 163 V CB -0.239 31.517 31.823 -0.112 0.000 0.704 163 V HN 0.246 nan 8.190 nan 0.000 0.472 164 L N 0.030 121.246 121.223 -0.011 0.000 2.046 164 L HA -0.223 4.131 4.340 0.023 0.000 0.208 164 L C 2.588 179.468 176.870 0.017 0.000 1.077 164 L CA 2.063 56.901 54.840 -0.003 0.000 0.747 164 L CB -0.544 41.518 42.059 0.005 0.000 0.896 164 L HN 0.446 nan 8.230 nan 0.000 0.432 165 Q N -0.263 119.551 119.800 0.025 0.000 2.134 165 Q HA -0.131 4.223 4.340 0.023 0.000 0.195 165 Q C 1.023 177.042 176.000 0.033 0.000 0.958 165 Q CA 1.200 57.020 55.803 0.029 0.000 0.840 165 Q CB 0.403 29.158 28.738 0.028 0.000 0.918 165 Q HN 0.398 nan 8.270 nan 0.000 0.467 166 D N 0.116 120.539 120.400 0.037 0.000 2.369 166 D HA 0.028 4.681 4.640 0.023 0.000 0.211 166 D C -0.198 176.129 176.300 0.044 0.000 1.077 166 D CA 0.056 54.080 54.000 0.041 0.000 0.842 166 D CB 0.117 40.943 40.800 0.043 0.000 0.947 166 D HN 0.200 nan 8.370 nan 0.000 0.509 167 N N 0.324 119.045 118.700 0.036 0.000 2.727 167 N HA -0.179 4.575 4.740 0.023 0.000 0.249 167 N C 0.946 176.484 175.510 0.048 0.000 1.048 167 N CA 0.133 53.198 53.050 0.026 0.000 0.714 167 N CB -1.277 37.238 38.487 0.048 0.000 0.959 167 N HN 0.002 nan 8.380 nan 0.000 0.544 168 V N -0.652 119.306 119.914 0.073 0.000 2.392 168 V HA -0.246 3.888 4.120 0.023 0.000 0.249 168 V C 1.979 178.132 176.094 0.099 0.000 1.059 168 V CA 2.046 64.408 62.300 0.103 0.000 1.051 168 V CB -0.574 31.358 31.823 0.182 0.000 0.658 168 V HN 0.458 nan 8.190 nan 0.000 0.455 169 F N 0.051 119.971 119.950 -0.050 0.000 2.134 169 F HA -0.148 4.394 4.527 0.025 0.000 0.299 169 F C 2.192 177.967 175.800 -0.043 0.000 1.097 169 F CA 1.618 59.578 58.000 -0.067 0.000 1.264 169 F CB -0.210 38.637 39.000 -0.254 0.000 1.001 169 F HN -0.055 nan 8.300 nan 0.000 0.479 170 V N -0.406 119.598 119.914 0.150 0.000 2.346 170 V HA -0.171 3.963 4.120 0.023 0.000 0.244 170 V C 2.098 178.220 176.094 0.046 0.000 1.037 170 V CA 1.797 64.146 62.300 0.082 0.000 1.029 170 V CB -0.427 31.451 31.823 0.091 0.000 0.663 170 V HN 0.201 nan 8.190 nan 0.000 0.454 171 E N -0.544 119.687 120.200 0.053 0.000 2.318 171 E HA -0.105 4.258 4.350 0.023 0.000 0.193 171 E C 1.895 178.510 176.600 0.026 0.000 0.998 171 E CA 0.591 57.015 56.400 0.039 0.000 0.859 171 E CB 0.364 30.091 29.700 0.046 0.000 0.812 171 E HN 0.694 nan 8.360 nan 0.000 0.492 172 Q N 0.167 119.984 119.800 0.028 0.000 2.606 172 Q HA 0.022 4.375 4.340 0.023 0.000 0.215 172 Q C 2.157 178.169 176.000 0.020 0.000 0.908 172 Q CA 0.302 56.119 55.803 0.023 0.000 0.908 172 Q CB 0.480 29.235 28.738 0.028 0.000 1.120 172 Q HN 0.002 nan 8.270 nan 0.000 0.628 173 V N 2.108 122.022 119.914 0.001 0.000 2.295 173 V HA -0.252 3.881 4.120 0.023 0.000 0.246 173 V C 2.441 178.601 176.094 0.111 0.000 1.049 173 V CA 1.724 64.038 62.300 0.024 0.000 1.024 173 V CB -0.747 30.926 31.823 -0.249 0.000 0.648 173 V HN 0.399 nan 8.190 nan 0.000 0.447 174 L N 1.249 122.460 121.223 -0.020 0.000 1.971 174 L HA -0.114 4.240 4.340 0.023 0.000 0.215 174 L C -0.099 176.603 176.870 -0.281 0.000 1.072 174 L CA 2.691 57.280 54.840 -0.418 0.000 0.758 174 L CB -1.862 39.886 42.059 -0.517 0.000 0.889 174 L HN 0.262 nan 8.230 nan 0.000 0.433 175 P HA -0.042 nan 4.420 nan 0.000 0.219 175 P C 1.560 178.872 177.300 0.021 0.000 1.150 175 P CA 1.627 64.698 63.100 -0.049 0.000 0.814 175 P CB -0.374 31.315 31.700 -0.018 0.000 0.787 176 G N -0.408 108.421 108.800 0.048 0.000 2.470 176 G HA2 -0.163 3.811 3.960 0.023 0.000 0.220 176 G HA3 -0.163 3.811 3.960 0.023 0.000 0.220 176 G C 1.046 176.021 174.900 0.125 0.000 1.121 176 G CA 0.396 45.542 45.100 0.078 0.000 0.766 176 G HN 0.265 nan 8.290 nan 0.000 0.553 177 L N 0.480 121.834 121.223 0.218 0.000 2.928 177 L HA 0.480 4.834 4.340 0.023 0.000 0.246 177 L C -0.306 176.757 176.870 0.321 0.000 1.239 177 L CA -0.150 54.878 54.840 0.313 0.000 1.035 177 L CB 0.294 42.659 42.059 0.509 0.000 1.360 177 L HN 0.069 nan 8.230 nan 0.000 0.529 178 I N -0.286 120.392 120.570 0.181 0.000 2.466 178 I HA 0.141 4.324 4.170 0.023 0.000 0.289 178 I C 0.871 177.030 176.117 0.071 0.000 1.026 178 I CA -0.498 60.875 61.300 0.122 0.000 1.078 178 I CB 2.537 40.576 38.000 0.065 0.000 1.249 178 I HN 0.071 nan 8.210 nan 0.000 0.429 179 L N 4.366 125.621 121.223 0.054 0.000 2.109 179 L HA -0.038 4.316 4.340 0.023 0.000 0.207 179 L C 1.050 177.936 176.870 0.027 0.000 1.086 179 L CA 0.955 55.816 54.840 0.034 0.000 0.760 179 L CB -0.544 41.527 42.059 0.021 0.000 0.910 179 L HN 0.639 nan 8.230 nan 0.000 0.437 180 R N 0.919 121.435 120.500 0.027 0.000 2.536 180 R HA 0.406 4.760 4.340 0.023 0.000 0.279 180 R C -2.580 173.737 176.300 0.028 0.000 1.001 180 R CA -2.051 54.063 56.100 0.023 0.000 1.027 180 R CB -0.860 29.452 30.300 0.020 0.000 1.096 180 R HN -0.198 nan 8.270 nan 0.000 0.502 181 P HA 0.065 nan 4.420 nan 0.000 0.271 181 P C -0.704 176.619 177.300 0.038 0.000 1.220 181 P CA -0.091 63.027 63.100 0.030 0.000 0.768 181 P CB 0.725 32.440 31.700 0.025 0.000 0.848 182 L N 2.186 123.437 121.223 0.046 0.000 2.439 182 L HA 0.258 4.612 4.340 0.023 0.000 0.261 182 L C 1.498 178.404 176.870 0.060 0.000 1.153 182 L CA -0.474 54.407 54.840 0.067 0.000 0.808 182 L CB 0.773 42.887 42.059 0.092 0.000 1.126 182 L HN 0.494 nan 8.230 nan 0.000 0.460 183 S N -0.406 115.334 115.700 0.067 0.000 2.669 183 S HA 0.109 4.593 4.470 0.023 0.000 0.270 183 S C 0.831 175.462 174.600 0.052 0.000 1.225 183 S CA -0.458 57.773 58.200 0.052 0.000 0.991 183 S CB 1.406 64.634 63.200 0.048 0.000 0.987 183 S HN 0.777 nan 8.310 nan 0.000 0.552 184 E N 0.918 121.140 120.200 0.037 0.000 2.085 184 E HA -0.191 4.173 4.350 0.023 0.000 0.194 184 E C 2.007 178.620 176.600 0.023 0.000 0.994 184 E CA 1.318 57.735 56.400 0.029 0.000 0.801 184 E CB -0.678 29.034 29.700 0.019 0.000 0.743 184 E HN 0.793 nan 8.360 nan 0.000 0.453 185 A N 1.139 123.973 122.820 0.023 0.000 1.902 185 A HA -0.230 4.104 4.320 0.023 0.000 0.217 185 A C 1.964 179.548 177.584 -0.000 0.000 1.181 185 A CA 1.751 53.794 52.037 0.009 0.000 0.623 185 A CB -0.545 18.471 19.000 0.026 0.000 0.818 185 A HN 0.418 nan 8.150 nan 0.000 0.443 186 E N -0.967 119.271 120.200 0.063 0.000 2.072 186 E HA -0.155 4.209 4.350 0.023 0.000 0.191 186 E C 2.003 178.647 176.600 0.073 0.000 0.985 186 E CA 1.217 57.685 56.400 0.112 0.000 0.801 186 E CB -0.228 29.595 29.700 0.206 0.000 0.750 186 E HN 0.424 nan 8.360 nan 0.000 0.452 187 M N 0.304 119.969 119.600 0.109 0.000 2.229 187 M HA -0.039 4.455 4.480 0.023 0.000 0.264 187 M C 2.341 178.673 176.300 0.053 0.000 1.063 187 M CA 0.982 56.363 55.300 0.135 0.000 1.114 187 M CB -0.877 31.779 32.600 0.094 0.000 1.387 187 M HN 0.113 nan 8.290 nan 0.000 0.420 188 A N -0.017 122.792 122.820 -0.018 0.000 1.933 188 A HA 0.000 4.334 4.320 0.023 0.000 0.218 188 A C 2.384 179.877 177.584 -0.151 0.000 1.175 188 A CA 1.968 53.969 52.037 -0.059 0.000 0.628 188 A CB -0.812 18.152 19.000 -0.060 0.000 0.814 188 A HN 0.464 nan 8.150 nan 0.000 0.444 189 A N -1.663 120.966 122.820 -0.318 0.000 1.930 189 A HA -0.020 4.314 4.320 0.023 0.000 0.217 189 A C 2.048 179.328 177.584 -0.507 0.000 1.175 189 A CA 1.457 53.124 52.037 -0.617 0.000 0.627 189 A CB -0.673 17.491 19.000 -1.394 0.000 0.815 189 A HN 0.548 nan 8.150 nan 0.000 0.443 190 Y N 0.281 120.437 120.300 -0.240 0.000 2.337 190 Y HA -0.089 4.474 4.550 0.022 0.000 0.293 190 Y C 2.544 178.458 175.900 0.023 0.000 1.123 190 Y CA 1.477 59.529 58.100 -0.080 0.000 1.201 190 Y CB -0.182 38.272 38.460 -0.010 0.000 1.011 190 Y HN 0.535 nan 8.280 nan 0.000 0.545 191 R N 0.181 120.775 120.500 0.156 0.000 2.276 191 R HA 0.006 4.360 4.340 0.023 0.000 0.196 191 R C 1.750 178.073 176.300 0.038 0.000 0.961 191 R CA 0.880 57.080 56.100 0.167 0.000 1.024 191 R CB -0.494 29.882 30.300 0.127 0.000 0.940 191 R HN 0.275 nan 8.270 nan 0.000 0.480 192 E N 1.869 122.028 120.200 -0.068 0.000 2.114 192 E HA -0.146 4.217 4.350 0.023 0.000 0.199 192 E C -0.750 175.719 176.600 -0.218 0.000 1.008 192 E CA 1.461 57.784 56.400 -0.128 0.000 0.810 192 E CB -0.443 29.163 29.700 -0.157 0.000 0.739 192 E HN 0.367 nan 8.360 nan 0.000 0.456 193 P HA -0.045 nan 4.420 nan 0.000 0.233 193 P C -0.281 176.492 177.300 -0.878 0.000 1.167 193 P CA 0.898 63.553 63.100 -0.742 0.000 0.770 193 P CB 0.157 31.185 31.700 -1.119 0.000 0.837 194 F N -2.147 117.805 119.950 0.002 0.000 2.835 194 F HA 0.302 4.842 4.527 0.023 0.000 0.342 194 F C 1.365 177.167 175.800 0.003 0.000 1.202 194 F CA -0.402 57.597 58.000 -0.001 0.000 1.240 194 F CB -0.855 38.147 39.000 0.004 0.000 1.005 194 F HN -0.254 nan 8.300 nan 0.000 0.507 195 L N 0.448 121.715 121.223 0.073 0.000 2.141 195 L HA 0.026 4.380 4.340 0.023 0.000 0.209 195 L C 1.535 178.441 176.870 0.059 0.000 1.094 195 L CA 0.660 55.533 54.840 0.056 0.000 0.763 195 L CB -0.335 41.730 42.059 0.011 0.000 0.908 195 L HN 0.242 nan 8.230 nan 0.000 0.437 196 A N 0.277 123.132 122.820 0.059 0.000 2.301 196 A HA 0.639 4.973 4.320 0.023 0.000 0.298 196 A C 0.257 177.880 177.584 0.066 0.000 1.185 196 A CA -0.344 51.723 52.037 0.051 0.000 0.830 196 A CB 0.434 19.456 19.000 0.037 0.000 1.112 196 A HN 0.185 nan 8.150 nan 0.000 0.508 197 A N 1.909 124.759 122.820 0.051 0.000 2.406 197 A HA 0.688 5.022 4.320 0.023 0.000 0.243 197 A C 1.149 178.758 177.584 0.043 0.000 1.082 197 A CA 0.828 52.893 52.037 0.047 0.000 0.786 197 A CB -0.244 18.777 19.000 0.036 0.000 1.029 197 A HN 2.874 nan 8.150 nan 0.000 0.495 198 G N 0.074 108.897 108.800 0.037 0.000 2.416 198 G HA2 -0.095 3.878 3.960 0.023 0.000 0.203 198 G HA3 -0.095 3.878 3.960 0.023 0.000 0.203 198 G C 0.346 175.269 174.900 0.038 0.000 1.227 198 G CA 0.164 45.284 45.100 0.034 0.000 1.041 198 G HN 0.626 nan 8.290 nan 0.000 0.546 199 E N 0.208 120.434 120.200 0.044 0.000 2.267 199 E HA -0.086 4.278 4.350 0.023 0.000 0.197 199 E C 2.781 179.426 176.600 0.075 0.000 0.998 199 E CA 1.686 58.121 56.400 0.059 0.000 0.830 199 E CB -0.578 29.164 29.700 0.069 0.000 0.751 199 E HN 0.966 nan 8.360 nan 0.000 0.491 200 A N 1.067 123.936 122.820 0.083 0.000 2.024 200 A HA -0.171 4.162 4.320 0.023 0.000 0.220 200 A C 2.015 179.718 177.584 0.199 0.000 1.164 200 A CA 1.198 53.306 52.037 0.119 0.000 0.643 200 A CB -0.290 18.775 19.000 0.109 0.000 0.806 200 A HN 0.117 nan 8.150 nan 0.000 0.451 201 R N -1.553 119.016 120.500 0.114 0.000 2.317 201 R HA 0.110 4.463 4.340 0.023 0.000 0.208 201 R C 1.908 178.092 176.300 -0.194 0.000 0.914 201 R CA 0.291 56.373 56.100 -0.030 0.000 1.060 201 R CB -0.032 30.230 30.300 -0.063 0.000 1.015 201 R HN 0.383 nan 8.270 nan 0.000 0.498 202 R N 1.969 122.386 120.500 -0.138 0.000 2.117 202 R HA -0.098 4.256 4.340 0.023 0.000 0.243 202 R C -1.006 175.077 176.300 -0.362 0.000 1.143 202 R CA 1.669 57.667 56.100 -0.170 0.000 0.968 202 R CB -1.142 29.164 30.300 0.010 0.000 0.863 202 R HN 0.117 nan 8.270 nan 0.000 0.444 203 P HA -0.093 nan 4.420 nan 0.000 0.218 203 P C 0.773 177.814 177.300 -0.433 0.000 1.148 203 P CA 2.043 64.721 63.100 -0.702 0.000 0.822 203 P CB -0.225 31.082 31.700 -0.655 0.000 0.784 204 T N -3.986 110.298 114.554 -0.450 0.000 3.118 204 T HA -0.008 4.356 4.350 0.023 0.000 0.260 204 T C 1.436 175.864 174.700 -0.453 0.000 1.139 204 T CA 0.421 62.216 62.100 -0.508 0.000 1.085 204 T CB -0.596 67.865 68.868 -0.679 0.000 0.934 204 T HN -0.049 nan 8.240 nan 0.000 0.518 205 L N 0.384 121.416 121.223 -0.318 0.000 2.467 205 L HA 0.480 4.834 4.340 0.023 0.000 0.213 205 L C 2.402 179.197 176.870 -0.124 0.000 1.053 205 L CA 0.891 55.592 54.840 -0.232 0.000 0.847 205 L CB -0.483 41.483 42.059 -0.155 0.000 1.075 205 L HN 0.115 nan 8.230 nan 0.000 0.479 206 S N -0.745 114.859 115.700 -0.160 0.000 2.399 206 S HA -0.185 4.299 4.470 0.023 0.000 0.231 206 S C 1.605 176.136 174.600 -0.115 0.000 1.022 206 S CA 1.675 59.790 58.200 -0.141 0.000 0.983 206 S CB -0.528 62.551 63.200 -0.203 0.000 0.803 206 S HN 0.583 nan 8.310 nan 0.000 0.480 207 W N 2.233 123.394 121.300 -0.231 0.000 2.354 207 W HA -0.094 4.579 4.660 0.021 0.000 0.315 207 W C -0.621 175.955 176.519 0.094 0.000 1.206 207 W CA 0.540 57.676 57.345 -0.347 0.000 1.290 207 W CB -1.181 28.012 29.460 -0.445 0.000 1.152 207 W HN 0.250 nan 8.180 nan 0.000 0.489 208 P HA -0.131 nan 4.420 nan 0.000 0.222 208 P C 0.761 178.358 177.300 0.495 0.000 1.147 208 P CA 1.563 65.033 63.100 0.618 0.000 0.790 208 P CB -0.200 31.819 31.700 0.532 0.000 0.780 209 R N -0.590 120.105 120.500 0.324 0.000 2.307 209 R HA 0.047 4.400 4.340 0.023 0.000 0.199 209 R C 2.104 178.558 176.300 0.257 0.000 1.000 209 R CA 0.577 56.831 56.100 0.258 0.000 1.023 209 R CB -0.102 30.293 30.300 0.159 0.000 0.908 209 R HN 0.242 nan 8.270 nan 0.000 0.473 210 Q N 0.156 120.155 119.800 0.332 0.000 2.352 210 Q HA 0.167 4.520 4.340 0.023 0.000 0.212 210 Q C 0.381 176.748 176.000 0.612 0.000 0.888 210 Q CA 0.117 56.129 55.803 0.348 0.000 0.934 210 Q CB 0.643 29.473 28.738 0.153 0.000 1.093 210 Q HN 0.320 nan 8.270 nan 0.000 0.523 211 I N 4.925 125.930 120.570 0.725 0.000 2.741 211 I HA -0.052 4.132 4.170 0.023 0.000 0.288 211 I C -1.824 174.413 176.117 0.200 0.000 1.192 211 I CA -1.024 60.573 61.300 0.496 0.000 1.426 211 I CB 0.273 38.461 38.000 0.312 0.000 1.367 211 I HN -0.155 nan 8.210 nan 0.000 0.563 212 P HA 0.232 nan 4.420 nan 0.000 0.263 212 P C -0.654 176.576 177.300 -0.117 0.000 1.601 212 P CA 0.401 63.500 63.100 -0.002 0.000 1.161 212 P CB -0.141 31.544 31.700 -0.026 0.000 1.730 213 I N 1.537 121.993 120.570 -0.189 0.000 2.465 213 I HA 0.441 4.625 4.170 0.023 0.000 0.291 213 I C 0.657 176.573 176.117 -0.334 0.000 1.014 213 I CA -1.198 59.853 61.300 -0.414 0.000 1.093 213 I CB 1.967 39.433 38.000 -0.890 0.000 1.267 213 I HN 0.202 nan 8.210 nan 0.000 0.431 214 A N 4.545 127.190 122.820 -0.293 0.000 2.745 214 A HA -0.097 4.237 4.320 0.023 0.000 0.296 214 A C 1.445 178.998 177.584 -0.050 0.000 1.500 214 A CA 1.095 53.054 52.037 -0.130 0.000 0.766 214 A CB -1.903 17.066 19.000 -0.051 0.000 1.030 214 A HN 1.975 nan 8.150 nan 0.000 0.489 215 G N -3.356 105.407 108.800 -0.063 0.000 2.179 215 G HA2 -0.038 3.935 3.960 0.023 0.000 0.260 215 G HA3 -0.038 3.935 3.960 0.023 0.000 0.260 215 G C 0.380 175.277 174.900 -0.006 0.000 0.977 215 G CA 0.973 46.056 45.100 -0.029 0.000 0.641 215 G HN 1.977 nan 8.290 nan 0.000 0.533 216 T N 3.029 117.583 114.554 0.000 0.000 2.861 216 T HA 0.631 4.994 4.350 0.023 0.000 0.287 216 T C -2.724 172.008 174.700 0.053 0.000 1.003 216 T CA -0.870 61.252 62.100 0.037 0.000 0.977 216 T CB 3.347 72.255 68.868 0.067 0.000 0.996 216 T HN 0.131 nan 8.240 nan 0.000 0.448 217 P HA 0.317 nan 4.420 nan 0.000 0.278 217 P C 0.492 177.821 177.300 0.047 0.000 1.238 217 P CA -0.395 62.748 63.100 0.072 0.000 0.794 217 P CB 1.066 32.822 31.700 0.095 0.000 0.955 218 A N 3.691 126.533 122.820 0.036 0.000 1.908 218 A HA -0.226 4.107 4.320 0.023 0.000 0.218 218 A C 1.807 179.402 177.584 0.018 0.000 1.181 218 A CA 2.182 54.230 52.037 0.019 0.000 0.627 218 A CB -1.303 17.708 19.000 0.018 0.000 0.818 218 A HN 0.677 nan 8.150 nan 0.000 0.445 219 D N -0.030 120.392 120.400 0.037 0.000 2.117 219 D HA -0.109 4.545 4.640 0.023 0.000 0.198 219 D C 1.780 178.097 176.300 0.029 0.000 0.982 219 D CA 1.712 55.737 54.000 0.043 0.000 0.828 219 D CB -0.897 39.947 40.800 0.072 0.000 0.967 219 D HN 0.264 nan 8.370 nan 0.000 0.464 220 V N 0.833 120.766 119.914 0.033 0.000 2.548 220 V HA -0.159 3.975 4.120 0.023 0.000 0.249 220 V C 2.931 178.988 176.094 -0.061 0.000 1.055 220 V CA 0.889 63.175 62.300 -0.023 0.000 1.065 220 V CB -0.187 31.679 31.823 0.072 0.000 0.681 220 V HN 0.092 nan 8.190 nan 0.000 0.462 221 V N 0.570 120.462 119.914 -0.036 0.000 2.343 221 V HA -0.267 3.867 4.120 0.023 0.000 0.247 221 V C 2.727 178.757 176.094 -0.105 0.000 1.051 221 V CA 2.107 64.363 62.300 -0.073 0.000 1.036 221 V CB -1.075 30.718 31.823 -0.051 0.000 0.654 221 V HN 0.560 nan 8.190 nan 0.000 0.451 222 A N -0.126 122.651 122.820 -0.071 0.000 1.902 222 A HA -0.164 4.169 4.320 0.023 0.000 0.217 222 A C 2.177 179.700 177.584 -0.100 0.000 1.181 222 A CA 1.899 53.894 52.037 -0.069 0.000 0.623 222 A CB -0.531 18.452 19.000 -0.029 0.000 0.818 222 A HN 0.502 nan 8.150 nan 0.000 0.443 223 I N -0.243 120.269 120.570 -0.097 0.000 2.179 223 I HA -0.284 3.900 4.170 0.023 0.000 0.242 223 I C 2.952 178.855 176.117 -0.356 0.000 1.088 223 I CA 1.138 62.379 61.300 -0.098 0.000 1.357 223 I CB -0.307 37.675 38.000 -0.029 0.000 1.051 223 I HN 0.357 nan 8.210 nan 0.000 0.409 224 A N 0.543 123.047 122.820 -0.527 0.000 1.930 224 A HA -0.221 4.113 4.320 0.023 0.000 0.217 224 A C 2.429 179.579 177.584 -0.723 0.000 1.175 224 A CA 1.522 52.912 52.037 -1.078 0.000 0.627 224 A CB -0.609 18.086 19.000 -0.508 0.000 0.815 224 A HN 0.343 nan 8.150 nan 0.000 0.443 225 R N -0.396 119.891 120.500 -0.355 0.000 2.096 225 R HA -0.179 4.175 4.340 0.023 0.000 0.235 225 R C 1.409 177.621 176.300 -0.146 0.000 1.127 225 R CA 1.881 57.856 56.100 -0.207 0.000 0.968 225 R CB -0.300 29.917 30.300 -0.138 0.000 0.861 225 R HN 0.443 nan 8.270 nan 0.000 0.440 226 D N -0.457 119.856 120.400 -0.146 0.000 2.084 226 D HA -0.177 4.477 4.640 0.023 0.000 0.196 226 D C 1.736 178.091 176.300 0.092 0.000 0.985 226 D CA 1.607 55.591 54.000 -0.027 0.000 0.826 226 D CB -0.431 40.363 40.800 -0.010 0.000 0.978 226 D HN 0.448 nan 8.370 nan 0.000 0.456 227 Y N -0.077 120.297 120.300 0.123 0.000 2.439 227 Y HA 0.285 4.848 4.550 0.022 0.000 0.292 227 Y C 2.016 177.964 175.900 0.079 0.000 1.130 227 Y CA 0.425 58.636 58.100 0.185 0.000 1.254 227 Y CB -1.051 37.554 38.460 0.242 0.000 1.000 227 Y HN -0.075 nan 8.280 nan 0.000 0.554 228 A N 1.624 124.588 122.820 0.241 0.000 1.873 228 A HA 0.005 4.339 4.320 0.023 0.000 0.215 228 A C 2.556 180.287 177.584 0.244 0.000 1.186 228 A CA 1.759 53.995 52.037 0.332 0.000 0.616 228 A CB -1.559 17.580 19.000 0.231 0.000 0.823 228 A HN 0.566 nan 8.150 nan 0.000 0.442 229 G N -1.547 107.345 108.800 0.154 0.000 2.421 229 G HA2 -0.282 3.692 3.960 0.023 0.000 0.216 229 G HA3 -0.282 3.692 3.960 0.023 0.000 0.216 229 G C 1.401 176.328 174.900 0.044 0.000 1.171 229 G CA 1.157 46.326 45.100 0.114 0.000 0.775 229 G HN 0.695 nan 8.290 nan 0.000 0.543 230 W N 1.289 122.529 121.300 -0.100 0.000 2.354 230 W HA 0.013 4.687 4.660 0.025 0.000 0.315 230 W C 2.272 178.607 176.519 -0.306 0.000 1.206 230 W CA 1.262 58.516 57.345 -0.152 0.000 1.290 230 W CB -0.539 28.859 29.460 -0.102 0.000 1.152 230 W HN 0.121 nan 8.180 nan 0.000 0.489 231 L N 1.187 121.941 121.223 -0.781 0.000 2.131 231 L HA -0.239 4.114 4.340 0.023 0.000 0.210 231 L C 2.780 178.790 176.870 -1.433 0.000 1.092 231 L CA 1.786 55.736 54.840 -1.485 0.000 0.759 231 L CB -1.088 39.785 42.059 -1.977 0.000 0.903 231 L HN 0.176 nan 8.230 nan 0.000 0.435 232 S N -1.604 113.505 115.700 -0.985 0.000 2.515 232 S HA -0.081 4.403 4.470 0.023 0.000 0.231 232 S C 1.598 175.979 174.600 -0.366 0.000 0.987 232 S CA 0.676 58.514 58.200 -0.603 0.000 0.936 232 S CB -0.005 63.117 63.200 -0.130 0.000 0.766 232 S HN 0.406 nan 8.310 nan 0.000 0.528 233 E N 0.832 120.780 120.200 -0.420 0.000 2.453 233 E HA 0.247 4.610 4.350 0.023 0.000 0.211 233 E C 0.328 176.716 176.600 -0.354 0.000 0.897 233 E CA 0.056 56.285 56.400 -0.285 0.000 1.063 233 E CB 0.538 30.140 29.700 -0.163 0.000 1.080 233 E HN 0.455 nan 8.360 nan 0.000 0.512 234 S N 3.040 118.357 115.700 -0.638 0.000 2.533 234 S HA 0.074 4.558 4.470 0.023 0.000 0.282 234 S C -1.660 172.720 174.600 -0.367 0.000 1.304 234 S CA -0.985 56.847 58.200 -0.614 0.000 1.063 234 S CB 0.864 63.333 63.200 -1.218 0.000 0.881 234 S HN -0.077 nan 8.310 nan 0.000 0.493 235 P HA 0.176 nan 4.420 nan 0.000 0.255 235 P C 0.131 177.386 177.300 -0.075 0.000 1.248 235 P CA -0.020 63.014 63.100 -0.110 0.000 0.807 235 P CB -0.093 31.572 31.700 -0.059 0.000 1.150 236 I N 2.200 122.707 120.570 -0.105 0.000 2.775 236 I HA 0.003 4.187 4.170 0.023 0.000 0.290 236 I C -1.907 174.226 176.117 0.025 0.000 1.203 236 I CA -1.738 59.548 61.300 -0.024 0.000 1.433 236 I CB -0.221 37.773 38.000 -0.012 0.000 1.354 236 I HN -0.176 nan 8.210 nan 0.000 0.579 237 P HA 0.085 nan 4.420 nan 0.000 0.265 237 P C -1.206 176.322 177.300 0.381 0.000 1.193 237 P CA 0.178 63.412 63.100 0.223 0.000 0.765 237 P CB 0.459 32.273 31.700 0.191 0.000 0.823 238 K N 2.109 122.693 120.400 0.307 0.000 2.435 238 K HA 0.679 5.012 4.320 0.023 0.000 0.251 238 K C -1.327 175.177 176.600 -0.161 0.000 0.954 238 K CA -0.999 55.403 56.287 0.192 0.000 0.820 238 K CB 1.953 34.613 32.500 0.267 0.000 1.292 238 K HN 0.189 nan 8.250 nan 0.000 0.436 239 L N 2.851 123.801 121.223 -0.455 0.000 2.372 239 L HA 0.448 4.802 4.340 0.023 0.000 0.273 239 L C -1.700 174.952 176.870 -0.364 0.000 0.989 239 L CA -0.527 53.941 54.840 -0.621 0.000 0.841 239 L CB 0.936 42.266 42.059 -1.215 0.000 1.225 239 L HN 0.569 nan 8.230 nan 0.000 0.414 240 F N 6.788 126.432 119.950 -0.509 0.000 2.361 240 F HA 0.561 5.101 4.527 0.022 0.000 0.364 240 F C -0.544 174.963 175.800 -0.489 0.000 1.120 240 F CA -1.389 56.144 58.000 -0.779 0.000 1.102 240 F CB 0.608 39.236 39.000 -0.620 0.000 1.183 240 F HN 0.362 nan 8.300 nan 0.000 0.476 241 I N 6.329 126.541 120.570 -0.597 0.000 2.282 241 I HA 0.117 4.300 4.170 0.023 0.000 0.290 241 I C 0.053 175.690 176.117 -0.800 0.000 1.090 241 I CA -0.486 60.467 61.300 -0.579 0.000 1.231 241 I CB 0.171 38.000 38.000 -0.286 0.000 1.434 241 I HN 0.554 nan 8.210 nan 0.000 0.487 242 N N 5.087 123.102 118.700 -1.142 0.000 2.467 242 N HA 0.577 5.331 4.740 0.023 0.000 0.262 242 N C -0.740 174.528 175.510 -0.403 0.000 1.234 242 N CA -0.158 52.336 53.050 -0.926 0.000 0.952 242 N CB 1.140 39.096 38.487 -0.884 0.000 1.158 242 N HN 0.641 nan 8.380 nan 0.000 0.463 243 A N 1.203 123.886 122.820 -0.228 0.000 2.401 243 A HA 0.593 4.927 4.320 0.023 0.000 0.310 243 A C -1.173 176.352 177.584 -0.098 0.000 1.075 243 A CA -0.537 51.414 52.037 -0.143 0.000 0.746 243 A CB 1.350 20.290 19.000 -0.100 0.000 1.277 243 A HN 0.682 nan 8.150 nan 0.000 0.425 244 E N 1.722 121.874 120.200 -0.081 0.000 2.218 244 E HA 0.516 4.880 4.350 0.023 0.000 0.263 244 E C -2.129 174.446 176.600 -0.042 0.000 0.879 244 E CA -1.966 54.399 56.400 -0.058 0.000 0.762 244 E CB 1.960 31.624 29.700 -0.060 0.000 1.166 244 E HN 0.276 nan 8.360 nan 0.000 0.415 245 P HA 0.065 nan 4.420 nan 0.000 0.229 245 P C 0.520 177.800 177.300 -0.032 0.000 1.160 245 P CA 1.120 64.203 63.100 -0.029 0.000 0.777 245 P CB 0.211 31.898 31.700 -0.021 0.000 0.814 246 G N -0.187 108.595 108.800 -0.030 0.000 2.750 246 G HA2 0.007 3.981 3.960 0.023 0.000 0.228 246 G HA3 0.007 3.981 3.960 0.023 0.000 0.228 246 G C 0.304 175.186 174.900 -0.029 0.000 1.367 246 G CA 0.084 45.169 45.100 -0.026 0.000 0.871 246 G HN 0.559 nan 8.290 nan 0.000 0.560 247 A N -2.965 119.832 122.820 -0.038 0.000 1.691 247 A HA 0.649 4.982 4.320 0.023 0.000 0.137 247 A C 1.871 179.345 177.584 -0.183 0.000 1.444 247 A CA 1.291 53.261 52.037 -0.112 0.000 1.955 247 A CB -0.634 18.301 19.000 -0.109 0.000 1.909 247 A HN 2.008 nan 8.150 nan 0.000 1.201 248 L N 1.252 122.373 121.223 -0.170 0.000 2.072 248 L HA 0.157 4.511 4.340 0.023 0.000 0.205 248 L C 0.758 177.571 176.870 -0.095 0.000 1.079 248 L CA 2.478 57.188 54.840 -0.218 0.000 0.752 248 L CB -0.369 41.570 42.059 -0.200 0.000 0.906 248 L HN 0.341 nan 8.230 nan 0.000 0.436 249 T N 1.388 115.940 114.554 -0.002 0.000 3.766 249 T HA 0.380 4.744 4.350 0.023 0.000 0.327 249 T C 0.074 174.808 174.700 0.057 0.000 1.595 249 T CA 0.306 62.438 62.100 0.052 0.000 1.204 249 T CB -0.791 68.179 68.868 0.170 0.000 1.245 249 T HN 0.571 nan 8.240 nan 0.000 0.875 250 T N -1.726 112.829 114.554 0.001 0.000 2.696 250 T HA 0.809 5.173 4.350 0.023 0.000 0.291 250 T C 0.778 175.470 174.700 -0.012 0.000 1.095 250 T CA -0.217 61.883 62.100 -0.001 0.000 1.026 250 T CB 1.411 70.262 68.868 -0.028 0.000 1.390 250 T HN 0.553 nan 8.240 nan 0.000 0.513 251 G N 1.097 109.892 108.800 -0.009 0.000 2.627 251 G HA2 -0.338 3.635 3.960 0.023 0.000 0.312 251 G HA3 -0.338 3.635 3.960 0.023 0.000 0.312 251 G C 0.899 175.797 174.900 -0.004 0.000 1.299 251 G CA 0.851 45.946 45.100 -0.008 0.000 0.989 251 G HN 0.993 nan 8.290 nan 0.000 0.547 252 R N -0.683 119.814 120.500 -0.005 0.000 2.103 252 R HA -0.089 4.265 4.340 0.023 0.000 0.242 252 R C 2.846 179.154 176.300 0.014 0.000 1.142 252 R CA 1.918 58.018 56.100 0.000 0.000 0.960 252 R CB -0.370 29.922 30.300 -0.015 0.000 0.858 252 R HN 0.587 nan 8.270 nan 0.000 0.439 253 M N 0.498 120.099 119.600 0.001 0.000 2.117 253 M HA -0.218 4.276 4.480 0.023 0.000 0.262 253 M C 2.432 178.712 176.300 -0.034 0.000 1.065 253 M CA 1.639 56.951 55.300 0.020 0.000 1.114 253 M CB -0.100 32.499 32.600 -0.001 0.000 1.361 253 M HN 0.001 nan 8.290 nan 0.000 0.408 254 R N 0.194 120.666 120.500 -0.045 0.000 2.081 254 R HA -0.172 4.182 4.340 0.023 0.000 0.235 254 R C 1.535 177.766 176.300 -0.116 0.000 1.131 254 R CA 2.177 58.229 56.100 -0.081 0.000 0.960 254 R CB -0.265 30.059 30.300 0.040 0.000 0.856 254 R HN 0.403 nan 8.270 nan 0.000 0.436 255 D N -0.067 120.310 120.400 -0.039 0.000 2.123 255 D HA -0.199 4.454 4.640 0.023 0.000 0.196 255 D C 1.567 177.843 176.300 -0.039 0.000 0.992 255 D CA 1.109 55.094 54.000 -0.025 0.000 0.833 255 D CB -0.311 40.499 40.800 0.016 0.000 0.954 255 D HN 0.206 nan 8.370 nan 0.000 0.455 256 F N 1.521 121.361 119.950 -0.184 0.000 2.102 256 F HA -0.192 4.348 4.527 0.022 0.000 0.298 256 F C 2.295 177.807 175.800 -0.480 0.000 1.105 256 F CA 0.846 58.727 58.000 -0.198 0.000 1.239 256 F CB -0.617 38.310 39.000 -0.121 0.000 0.991 256 F HN -0.025 nan 8.300 nan 0.000 0.474 257 C N 0.810 119.539 119.300 -0.952 0.000 2.411 257 C HA -0.156 4.318 4.460 0.023 0.000 0.279 257 C C 2.626 176.914 174.990 -1.171 0.000 1.288 257 C CA 0.987 58.931 59.018 -1.790 0.000 1.764 257 C CB -1.501 25.317 27.740 -1.537 0.000 1.974 257 C HN 0.388 nan 8.230 nan 0.000 0.498 258 R N 0.578 120.709 120.500 -0.615 0.000 2.339 258 R HA -0.065 4.289 4.340 0.023 0.000 0.199 258 R C 1.811 177.995 176.300 -0.193 0.000 1.018 258 R CA 1.447 57.374 56.100 -0.287 0.000 1.036 258 R CB -0.253 29.976 30.300 -0.118 0.000 0.899 258 R HN 0.786 nan 8.270 nan 0.000 0.473 259 T N -3.684 110.717 114.554 -0.255 0.000 3.040 259 T HA 0.059 4.423 4.350 0.023 0.000 0.250 259 T C 0.170 174.882 174.700 0.020 0.000 1.058 259 T CA -0.575 61.473 62.100 -0.087 0.000 0.988 259 T CB 0.118 68.961 68.868 -0.042 0.000 0.993 259 T HN 0.017 nan 8.240 nan 0.000 0.519 260 W N 3.516 124.621 121.300 -0.325 0.000 2.210 260 W HA 0.417 5.091 4.660 0.023 0.000 0.330 260 W C -2.609 173.793 176.519 -0.196 0.000 1.334 260 W CA -2.852 54.301 57.345 -0.320 0.000 1.227 260 W CB -0.420 28.816 29.460 -0.374 0.000 1.178 260 W HN 0.109 nan 8.180 nan 0.000 0.560 261 P HA -0.027 nan 4.420 nan 0.000 0.272 261 P C 0.195 177.492 177.300 -0.004 0.000 1.223 261 P CA -0.003 63.079 63.100 -0.029 0.000 0.784 261 P CB 0.483 32.128 31.700 -0.092 0.000 0.923 262 N N 0.266 118.973 118.700 0.011 0.000 2.705 262 N HA -0.237 4.516 4.740 0.023 0.000 0.255 262 N C -0.766 174.791 175.510 0.077 0.000 1.008 262 N CA 0.845 53.917 53.050 0.037 0.000 0.742 262 N CB -1.034 37.467 38.487 0.024 0.000 0.906 262 N HN 0.587 nan 8.380 nan 0.000 0.541 263 Q N 0.057 119.903 119.800 0.076 0.000 2.353 263 Q HA 0.509 4.862 4.340 0.023 0.000 0.268 263 Q C -1.014 175.020 176.000 0.056 0.000 1.045 263 Q CA -0.596 55.261 55.803 0.090 0.000 0.811 263 Q CB 1.205 30.021 28.738 0.130 0.000 1.305 263 Q HN 0.255 nan 8.270 nan 0.000 0.447 264 T N 3.027 117.593 114.554 0.020 0.000 2.859 264 T HA 0.396 4.760 4.350 0.023 0.000 0.281 264 T C -1.115 173.549 174.700 -0.059 0.000 1.005 264 T CA -0.536 61.555 62.100 -0.014 0.000 1.025 264 T CB 1.342 70.200 68.868 -0.017 0.000 0.977 264 T HN 0.595 nan 8.240 nan 0.000 0.458 265 E N 2.419 122.579 120.200 -0.067 0.000 2.293 265 E HA 0.657 5.021 4.350 0.023 0.000 0.270 265 E C -1.263 175.224 176.600 -0.188 0.000 0.879 265 E CA -0.848 55.467 56.400 -0.141 0.000 0.756 265 E CB 1.441 31.104 29.700 -0.061 0.000 1.208 265 E HN 0.699 nan 8.360 nan 0.000 0.428 266 I N -0.769 119.629 120.570 -0.287 0.000 2.969 266 I HA 0.613 4.796 4.170 0.023 0.000 0.307 266 I C -0.998 174.931 176.117 -0.312 0.000 1.149 266 I CA -0.681 60.477 61.300 -0.236 0.000 1.008 266 I CB 2.593 40.481 38.000 -0.187 0.000 1.232 266 I HN 0.248 nan 8.210 nan 0.000 0.435 267 T N 3.756 118.171 114.554 -0.231 0.000 2.807 267 T HA 0.661 5.025 4.350 0.023 0.000 0.279 267 T C -0.424 174.173 174.700 -0.170 0.000 0.993 267 T CA -0.532 61.430 62.100 -0.230 0.000 0.970 267 T CB 1.741 70.502 68.868 -0.177 0.000 0.950 267 T HN 0.710 nan 8.240 nan 0.000 0.441 268 V N 0.184 119.997 119.914 -0.168 0.000 3.001 268 V HA 1.004 5.138 4.120 0.023 0.000 0.314 268 V C -0.048 175.985 176.094 -0.101 0.000 1.099 268 V CA -1.605 60.620 62.300 -0.124 0.000 0.989 268 V CB 1.391 33.139 31.823 -0.126 0.000 1.040 268 V HN 1.017 nan 8.190 nan 0.000 0.434 269 A N 1.211 123.986 122.820 -0.075 0.000 2.440 269 A HA 0.857 5.191 4.320 0.023 0.000 0.251 269 A C 0.712 178.264 177.584 -0.052 0.000 1.089 269 A CA 0.617 52.621 52.037 -0.056 0.000 0.779 269 A CB -0.297 18.679 19.000 -0.040 0.000 1.022 269 A HN 2.708 nan 8.150 nan 0.000 0.492 270 G N -0.872 107.904 108.800 -0.040 0.000 2.347 270 G HA2 0.609 4.583 3.960 0.023 0.000 0.303 270 G HA3 0.609 4.583 3.960 0.023 0.000 0.303 270 G C -0.178 174.714 174.900 -0.014 0.000 1.481 270 G CA 0.004 45.087 45.100 -0.027 0.000 0.914 270 G HN 1.523 nan 8.290 nan 0.000 0.638 271 A N -0.395 122.436 122.820 0.018 0.000 2.686 271 A HA 0.608 4.942 4.320 0.023 0.000 0.221 271 A C 1.538 179.152 177.584 0.051 0.000 2.249 271 A CA 1.842 53.901 52.037 0.038 0.000 1.005 271 A CB -0.471 18.575 19.000 0.078 0.000 1.391 271 A HN 1.370 nan 8.150 nan 0.000 0.536 272 H N -1.732 117.317 119.070 -0.035 0.000 2.367 272 H HA 0.327 4.897 4.556 0.022 0.000 0.304 272 H C -0.221 175.003 175.328 -0.173 0.000 1.023 272 H CA 0.233 56.184 56.048 -0.163 0.000 1.342 272 H CB -0.029 29.515 29.762 -0.364 0.000 1.486 272 H HN 0.297 nan 8.280 nan 0.000 0.596 273 F N 3.225 123.141 119.950 -0.057 0.000 2.666 273 F HA 0.153 4.693 4.527 0.022 0.000 0.362 273 F C 1.608 177.267 175.800 -0.234 0.000 1.190 273 F CA -0.185 57.688 58.000 -0.211 0.000 1.328 273 F CB -0.634 38.321 39.000 -0.076 0.000 1.682 273 F HN 0.314 nan 8.300 nan 0.000 0.623 274 I N -2.200 118.256 120.570 -0.189 0.000 2.657 274 I HA -0.285 3.899 4.170 0.023 0.000 0.261 274 I C 1.626 177.654 176.117 -0.149 0.000 1.212 274 I CA 1.275 62.491 61.300 -0.139 0.000 1.453 274 I CB -0.255 37.655 38.000 -0.150 0.000 1.092 274 I HN 0.234 nan 8.210 nan 0.000 0.452 275 Q N 1.415 121.073 119.800 -0.237 0.000 2.226 275 Q HA -0.122 4.231 4.340 0.023 0.000 0.204 275 Q C 1.909 177.843 176.000 -0.109 0.000 0.975 275 Q CA 1.359 57.035 55.803 -0.211 0.000 0.866 275 Q CB -0.215 28.290 28.738 -0.388 0.000 0.915 275 Q HN 0.577 nan 8.270 nan 0.000 0.440 276 E N -0.061 120.105 120.200 -0.056 0.000 2.442 276 E HA -0.050 4.314 4.350 0.023 0.000 0.195 276 E C 0.536 177.134 176.600 -0.004 0.000 1.030 276 E CA 0.464 56.861 56.400 -0.005 0.000 0.869 276 E CB 0.312 30.038 29.700 0.043 0.000 0.857 276 E HN 0.414 nan 8.360 nan 0.000 0.505 277 D N -0.301 120.087 120.400 -0.019 0.000 2.394 277 D HA 0.078 4.731 4.640 0.023 0.000 0.226 277 D C 0.198 176.481 176.300 -0.029 0.000 0.990 277 D CA 0.497 54.488 54.000 -0.016 0.000 0.902 277 D CB 0.569 41.361 40.800 -0.013 0.000 1.038 277 D HN -0.124 nan 8.370 nan 0.000 0.499 278 S N 1.634 117.305 115.700 -0.048 0.000 2.474 278 S HA 0.171 4.654 4.470 0.023 0.000 0.224 278 S C -1.906 172.654 174.600 -0.066 0.000 1.209 278 S CA -0.800 57.367 58.200 -0.055 0.000 1.212 278 S CB 1.859 65.019 63.200 -0.068 0.000 1.137 278 S HN 0.100 nan 8.310 nan 0.000 0.446 279 P HA -0.138 nan 4.420 nan 0.000 0.215 279 P C 0.562 177.794 177.300 -0.113 0.000 1.153 279 P CA 1.329 64.399 63.100 -0.050 0.000 0.853 279 P CB 0.182 31.873 31.700 -0.014 0.000 0.788 280 D N 0.199 120.550 120.400 -0.083 0.000 2.117 280 D HA -0.132 4.521 4.640 0.023 0.000 0.198 280 D C 1.935 178.068 176.300 -0.279 0.000 0.982 280 D CA 1.141 55.035 54.000 -0.176 0.000 0.828 280 D CB -0.400 40.428 40.800 0.046 0.000 0.967 280 D HN 0.209 nan 8.370 nan 0.000 0.464 281 E N 0.623 120.733 120.200 -0.150 0.000 2.072 281 E HA -0.057 4.307 4.350 0.023 0.000 0.191 281 E C 2.305 178.813 176.600 -0.153 0.000 0.985 281 E CA 0.350 56.672 56.400 -0.129 0.000 0.801 281 E CB -0.215 29.428 29.700 -0.095 0.000 0.750 281 E HN 0.336 nan 8.360 nan 0.000 0.452 282 I N 0.301 120.783 120.570 -0.147 0.000 2.202 282 I HA -0.175 4.008 4.170 0.023 0.000 0.242 282 I C 2.370 178.419 176.117 -0.113 0.000 1.091 282 I CA 1.311 62.550 61.300 -0.101 0.000 1.368 282 I CB -0.630 37.345 38.000 -0.041 0.000 1.058 282 I HN 0.201 nan 8.210 nan 0.000 0.410 283 G N 0.526 109.171 108.800 -0.258 0.000 2.421 283 G HA2 -0.253 3.721 3.960 0.023 0.000 0.216 283 G HA3 -0.253 3.721 3.960 0.023 0.000 0.216 283 G C 1.867 176.624 174.900 -0.239 0.000 1.171 283 G CA 0.863 45.774 45.100 -0.314 0.000 0.775 283 G HN 0.488 nan 8.290 nan 0.000 0.543 284 A N 1.144 123.754 122.820 -0.351 0.000 1.902 284 A HA 0.235 4.569 4.320 0.023 0.000 0.217 284 A C 2.817 180.389 177.584 -0.020 0.000 1.181 284 A CA 2.355 54.341 52.037 -0.085 0.000 0.623 284 A CB -0.786 18.176 19.000 -0.063 0.000 0.818 284 A HN 0.804 nan 8.150 nan 0.000 0.443 285 A N -0.091 122.698 122.820 -0.051 0.000 1.898 285 A HA -0.061 4.273 4.320 0.023 0.000 0.216 285 A C 2.119 179.725 177.584 0.037 0.000 1.181 285 A CA 1.498 53.521 52.037 -0.024 0.000 0.620 285 A CB -0.594 18.359 19.000 -0.078 0.000 0.819 285 A HN 0.496 nan 8.150 nan 0.000 0.442 286 I N -0.229 120.367 120.570 0.044 0.000 2.226 286 I HA -0.271 3.913 4.170 0.023 0.000 0.245 286 I C 2.971 179.188 176.117 0.166 0.000 1.100 286 I CA 0.984 62.357 61.300 0.123 0.000 1.374 286 I CB -0.362 37.704 38.000 0.109 0.000 1.057 286 I HN 0.360 nan 8.210 nan 0.000 0.413 287 A N 0.884 123.778 122.820 0.123 0.000 1.883 287 A HA -0.200 4.134 4.320 0.023 0.000 0.217 287 A C 2.566 180.209 177.584 0.099 0.000 1.186 287 A CA 2.010 54.115 52.037 0.114 0.000 0.624 287 A CB -0.913 18.162 19.000 0.125 0.000 0.822 287 A HN 0.430 nan 8.150 nan 0.000 0.444 288 A N -1.144 121.737 122.820 0.102 0.000 1.902 288 A HA -0.058 4.275 4.320 0.023 0.000 0.217 288 A C 2.048 179.712 177.584 0.133 0.000 1.181 288 A CA 1.732 53.826 52.037 0.093 0.000 0.623 288 A CB -0.765 18.282 19.000 0.078 0.000 0.818 288 A HN 0.705 nan 8.150 nan 0.000 0.443 289 F N 1.057 121.005 119.950 -0.004 0.000 2.069 289 F HA -0.082 4.458 4.527 0.022 0.000 0.298 289 F C 1.228 177.024 175.800 -0.006 0.000 1.113 289 F CA 0.995 58.992 58.000 -0.005 0.000 1.214 289 F CB -0.759 38.235 39.000 -0.010 0.000 0.978 289 F HN 0.027 nan 8.300 nan 0.000 0.474 293 L N 1.019 122.119 121.223 -0.204 0.000 2.313 293 L HA 0.118 4.471 4.340 0.023 0.000 0.214 293 L C 0.647 177.435 176.870 -0.137 0.000 1.119 293 L CA 1.124 55.830 54.840 -0.223 0.000 0.809 293 L CB 0.023 41.848 42.059 -0.391 0.000 0.933 293 L HN -0.032 nan 8.230 nan 0.000 0.449 294 R N 0.788 121.223 120.500 -0.109 0.000 2.748 294 R HA 0.257 4.611 4.340 0.023 0.000 0.283 294 R C -2.273 174.000 176.300 -0.045 0.000 1.507 294 R CA -1.293 54.766 56.100 -0.069 0.000 1.666 294 R CB 0.274 30.535 30.300 -0.065 0.000 1.237 294 R HN 0.032 nan 8.270 nan 0.000 0.633 295 P HA 0.296 nan 4.420 nan 0.000 0.268 295 P C -0.529 176.761 177.300 -0.017 0.000 1.205 295 P CA 0.024 63.110 63.100 -0.024 0.000 0.771 295 P CB 1.526 33.213 31.700 -0.022 0.000 0.858 296 A N 0.000 122.814 122.820 -0.011 0.000 2.254 296 A HA 0.000 4.334 4.320 0.023 0.000 0.244 296 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 296 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 296 A HN 0.000 nan 8.150 nan 0.000 0.486