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 3d40_1_A DATA FIRST_RESID -8 DATA SEQUENCE SGLVPRGSHM TPDFLAIKVG GSLFSRKDEP GSLDDDAVTR FARNFARLAE DATA SEQUENCE TYRGRMVLIS GGGAFXXXXX XXXXXXXAFS LAGLTEATFE VKKRWAEKLR DATA SEQUENCE GIGVDAFPLQ LAAMCTLRNG IPQLRSEVLR DVLDHGALPV LAGDALFDEH DATA SEQUENCE GKLWAFSSDR VPEVLLPMVE GRLRVVTLTD VDGIVTDXXX GDTILPEVDA DATA SEQUENCE RSPEQAYAAL WGSSEXXXXG AMHTKLDALV TCARRGAECF IMRGDPGSDL DATA SEQUENCE EFLTAPFSSW PAHVRSTRIT T 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.594 174.600 -0.010 0.000 1.055 -8 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 -8 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 -7 G N 0.401 109.196 108.800 -0.008 0.000 2.543 -7 G HA2 0.610 4.571 3.960 0.001 0.000 0.290 -7 G HA3 0.610 4.571 3.960 0.001 0.000 0.290 -7 G C -0.228 174.670 174.900 -0.004 0.000 1.310 -7 G CA -0.578 44.519 45.100 -0.005 0.000 1.025 -7 G HN 1.049 nan 8.290 nan 0.000 0.502 -6 L N 0.201 121.424 121.223 -0.001 0.000 2.418 -6 L HA 0.324 4.665 4.340 0.001 0.000 0.274 -6 L C 0.064 176.935 176.870 0.003 0.000 1.135 -6 L CA 0.191 55.031 54.840 0.001 0.000 0.870 -6 L CB 1.047 43.109 42.059 0.004 0.000 1.154 -6 L HN 0.084 nan 8.230 nan 0.000 0.462 -5 V N 7.614 127.529 119.914 0.002 0.000 2.347 -5 V HA 0.374 4.495 4.120 0.001 0.000 0.280 -5 V C -1.927 174.170 176.094 0.006 0.000 1.021 -5 V CA -1.553 60.749 62.300 0.003 0.000 0.847 -5 V CB 1.176 32.998 31.823 -0.001 0.000 0.990 -5 V HN 0.738 nan 8.190 nan 0.000 0.444 -4 P HA 0.398 nan 4.420 nan 0.000 0.267 -4 P C -0.440 176.860 177.300 -0.001 0.000 1.205 -4 P CA -0.026 63.082 63.100 0.013 0.000 0.765 -4 P CB 0.515 32.222 31.700 0.011 0.000 0.828 -3 R N 1.425 121.932 120.500 0.011 0.000 2.808 -3 R HA 0.860 5.200 4.340 0.001 0.000 0.272 -3 R C -0.374 175.945 176.300 0.031 0.000 0.995 -3 R CA -0.872 55.229 56.100 0.001 0.000 0.917 -3 R CB 2.598 32.898 30.300 -0.000 0.000 1.217 -3 R HN 0.717 nan 8.270 nan 0.000 0.471 -2 G N -0.562 108.251 108.800 0.021 0.000 2.352 -2 G HA2 -0.032 3.928 3.960 0.001 0.000 0.302 -2 G HA3 -0.032 3.928 3.960 0.001 0.000 0.302 -2 G C 0.032 174.993 174.900 0.101 0.000 1.370 -2 G CA -0.199 44.960 45.100 0.099 0.000 0.918 -2 G HN 0.531 nan 8.290 nan 0.000 0.610 -1 S N -0.569 115.233 115.700 0.169 0.000 2.555 -1 S HA -0.081 4.389 4.470 0.001 0.000 0.230 -1 S C 1.500 176.219 174.600 0.199 0.000 0.978 -1 S CA 1.737 60.054 58.200 0.195 0.000 0.934 -1 S CB -0.418 62.943 63.200 0.269 0.000 0.766 -1 S HN 1.281 nan 8.310 nan 0.000 0.533 0 H N -0.316 118.791 119.070 0.062 0.000 2.551 0 H HA 0.400 4.957 4.556 0.001 0.000 0.271 0 H C 0.025 175.389 175.328 0.060 0.000 0.984 0 H CA -0.507 55.572 56.048 0.052 0.000 1.164 0 H CB -0.280 29.504 29.762 0.036 0.000 1.437 0 H HN 0.311 nan 8.280 nan 0.000 0.550 1 M N 1.724 121.145 119.600 -0.299 0.000 2.367 1 M HA 0.275 4.756 4.480 0.001 0.000 0.339 1 M C 0.048 176.324 176.300 -0.040 0.000 1.177 1 M CA -0.577 54.563 55.300 -0.267 0.000 1.068 1 M CB 1.529 33.970 32.600 -0.264 0.000 1.602 1 M HN -0.104 nan 8.290 nan 0.000 0.457 2 T N 3.805 118.355 114.554 -0.006 0.000 2.869 2 T HA 0.407 4.758 4.350 0.001 0.000 0.295 2 T C -2.284 172.478 174.700 0.103 0.000 0.987 2 T CA -0.917 61.222 62.100 0.067 0.000 1.109 2 T CB 0.592 69.483 68.868 0.037 0.000 0.932 2 T HN 0.351 nan 8.240 nan 0.000 0.518 3 P HA 0.220 nan 4.420 nan 0.000 0.271 3 P C 0.219 177.676 177.300 0.262 0.000 1.218 3 P CA -0.284 62.953 63.100 0.229 0.000 0.780 3 P CB 0.605 32.494 31.700 0.315 0.000 0.901 4 D N 0.333 120.871 120.400 0.230 0.000 2.354 4 D HA 0.120 4.760 4.640 0.001 0.000 0.209 4 D C -0.105 176.398 176.300 0.340 0.000 1.015 4 D CA 0.973 55.117 54.000 0.242 0.000 0.867 4 D CB 0.176 41.080 40.800 0.173 0.000 0.933 4 D HN 0.285 nan 8.370 nan 0.000 0.520 5 F N 0.571 120.586 119.950 0.108 0.000 2.650 5 F HA 0.335 4.862 4.527 0.001 0.000 0.310 5 F C -1.936 173.698 175.800 -0.277 0.000 1.112 5 F CA -1.184 56.779 58.000 -0.062 0.000 0.986 5 F CB 1.729 40.699 39.000 -0.049 0.000 1.285 5 F HN -0.334 nan 8.300 nan 0.000 0.440 6 L N 5.198 125.980 121.223 -0.734 0.000 2.333 6 L HA 0.887 5.228 4.340 0.001 0.000 0.280 6 L C -1.163 175.542 176.870 -0.275 0.000 1.004 6 L CA -0.400 54.082 54.840 -0.597 0.000 0.820 6 L CB 1.424 42.779 42.059 -1.173 0.000 1.247 6 L HN 0.651 nan 8.230 nan 0.000 0.416 7 A N 6.584 129.381 122.820 -0.038 0.000 2.267 7 A HA 0.607 4.928 4.320 0.001 0.000 0.315 7 A C -0.764 176.746 177.584 -0.124 0.000 1.297 7 A CA -0.372 51.648 52.037 -0.028 0.000 0.865 7 A CB 0.244 19.277 19.000 0.055 0.000 1.165 7 A HN 0.782 nan 8.150 nan 0.000 0.513 8 I N 2.814 123.240 120.570 -0.239 0.000 2.378 8 I HA 0.413 4.584 4.170 0.001 0.000 0.291 8 I C -0.343 175.561 176.117 -0.355 0.000 0.992 8 I CA -0.575 60.548 61.300 -0.295 0.000 1.154 8 I CB 1.025 38.794 38.000 -0.385 0.000 1.315 8 I HN 0.506 nan 8.210 nan 0.000 0.448 9 K N 7.592 127.842 120.400 -0.250 0.000 2.274 9 K HA 0.362 4.683 4.320 0.001 0.000 0.262 9 K C -1.809 174.653 176.600 -0.230 0.000 0.961 9 K CA -0.480 55.663 56.287 -0.240 0.000 0.833 9 K CB 1.998 34.423 32.500 -0.124 0.000 1.102 9 K HN 0.473 nan 8.250 nan 0.000 0.436 10 V N 4.422 124.153 119.914 -0.305 0.000 2.347 10 V HA 0.471 4.591 4.120 0.001 0.000 0.280 10 V C 0.239 176.369 176.094 0.059 0.000 1.021 10 V CA -0.388 61.782 62.300 -0.217 0.000 0.847 10 V CB 0.877 32.407 31.823 -0.489 0.000 0.990 10 V HN 0.865 nan 8.190 nan 0.000 0.444 11 G N 4.531 113.383 108.800 0.087 0.000 2.432 11 G HA2 0.341 4.301 3.960 0.001 0.000 0.239 11 G HA3 0.341 4.301 3.960 0.001 0.000 0.239 11 G C 1.087 176.077 174.900 0.151 0.000 1.291 11 G CA 0.157 45.325 45.100 0.113 0.000 0.863 11 G HN 1.232 nan 8.290 nan 0.000 0.560 12 G N 0.815 109.602 108.800 -0.022 0.000 2.450 12 G HA2 -0.242 3.718 3.960 0.001 0.000 0.220 12 G HA3 -0.242 3.718 3.960 0.001 0.000 0.220 12 G C 2.128 176.757 174.900 -0.451 0.000 1.130 12 G CA 1.606 46.429 45.100 -0.461 0.000 0.760 12 G HN 1.048 nan 8.290 nan 0.000 0.557 13 S N 0.222 115.833 115.700 -0.148 0.000 2.469 13 S HA 0.065 4.536 4.470 0.001 0.000 0.238 13 S C 2.100 176.704 174.600 0.006 0.000 0.998 13 S CA 0.771 58.928 58.200 -0.072 0.000 0.957 13 S CB -0.231 62.965 63.200 -0.007 0.000 0.764 13 S HN 0.318 nan 8.310 nan 0.000 0.514 14 L N -0.138 121.144 121.223 0.099 0.000 2.509 14 L HA 0.294 4.634 4.340 0.001 0.000 0.222 14 L C 1.351 178.516 176.870 0.491 0.000 1.123 14 L CA 0.549 55.595 54.840 0.344 0.000 0.856 14 L CB -0.196 42.158 42.059 0.491 0.000 0.985 14 L HN 0.626 nan 8.230 nan 0.000 0.456 15 F N -2.387 117.707 119.950 0.241 0.000 2.936 15 F HA 0.446 4.973 4.527 0.001 0.000 0.334 15 F C 0.251 176.118 175.800 0.112 0.000 1.170 15 F CA -0.766 57.363 58.000 0.216 0.000 1.104 15 F CB -0.308 38.866 39.000 0.291 0.000 1.216 15 F HN -0.080 nan 8.300 nan 0.000 0.518 16 S N 0.105 115.667 115.700 -0.230 0.000 2.656 16 S HA 0.755 5.226 4.470 0.001 0.000 0.273 16 S C -1.186 173.347 174.600 -0.113 0.000 1.168 16 S CA -1.100 56.998 58.200 -0.170 0.000 0.817 16 S CB 2.367 65.400 63.200 -0.278 0.000 1.146 16 S HN 0.318 nan 8.310 nan 0.000 0.475 17 R N 0.022 120.480 120.500 -0.070 0.000 2.532 17 R HA 0.663 5.004 4.340 0.001 0.000 0.297 17 R C 0.955 177.230 176.300 -0.042 0.000 0.984 17 R CA -0.270 55.803 56.100 -0.045 0.000 0.884 17 R CB 1.555 31.843 30.300 -0.021 0.000 1.182 17 R HN 0.825 nan 8.270 nan 0.000 0.442 18 K N 1.588 121.964 120.400 -0.039 0.000 2.103 18 K HA -0.163 4.158 4.320 0.001 0.000 0.207 18 K C 1.098 177.683 176.600 -0.024 0.000 1.048 18 K CA 2.193 58.460 56.287 -0.032 0.000 0.930 18 K CB -0.583 31.900 32.500 -0.029 0.000 0.716 18 K HN 0.806 nan 8.250 nan 0.000 0.444 19 D N 0.005 120.393 120.400 -0.020 0.000 2.336 19 D HA -0.022 4.619 4.640 0.001 0.000 0.229 19 D C -0.335 175.957 176.300 -0.013 0.000 1.061 19 D CA 0.338 54.329 54.000 -0.016 0.000 0.875 19 D CB 0.069 40.862 40.800 -0.013 0.000 0.904 19 D HN 0.676 nan 8.370 nan 0.000 0.525 20 E N 1.298 121.489 120.200 -0.014 0.000 3.386 20 E HA 0.203 4.553 4.350 0.001 0.000 0.236 20 E C -2.581 174.014 176.600 -0.008 0.000 1.227 20 E CA -1.721 54.673 56.400 -0.009 0.000 0.970 20 E CB 1.481 31.177 29.700 -0.006 0.000 1.343 20 E HN 0.194 nan 8.360 nan 0.000 0.397 21 P HA -0.003 nan 4.420 nan 0.000 0.268 21 P C 0.997 178.304 177.300 0.010 0.000 1.204 21 P CA 0.880 63.979 63.100 -0.002 0.000 0.768 21 P CB 1.178 32.875 31.700 -0.005 0.000 0.842 22 G N 2.245 111.057 108.800 0.020 0.000 2.267 22 G HA2 -0.241 3.720 3.960 0.001 0.000 0.257 22 G HA3 -0.241 3.720 3.960 0.001 0.000 0.257 22 G C 0.265 175.184 174.900 0.031 0.000 0.998 22 G CA 0.221 45.342 45.100 0.036 0.000 0.620 22 G HN 0.628 nan 8.290 nan 0.000 0.529 23 S N 0.925 116.636 115.700 0.019 0.000 2.537 23 S HA 0.720 5.190 4.470 0.001 0.000 0.275 23 S C 0.297 174.913 174.600 0.026 0.000 1.272 23 S CA -0.433 57.778 58.200 0.019 0.000 1.050 23 S CB 1.502 64.708 63.200 0.011 0.000 0.961 23 S HN 0.451 nan 8.310 nan 0.000 0.496 24 L N 1.856 123.104 121.223 0.041 0.000 2.330 24 L HA 0.469 4.810 4.340 0.001 0.000 0.271 24 L C -0.044 176.864 176.870 0.063 0.000 1.013 24 L CA -0.983 53.908 54.840 0.085 0.000 0.816 24 L CB 1.130 43.257 42.059 0.113 0.000 1.287 24 L HN 0.506 nan 8.230 nan 0.000 0.435 25 D N 0.936 121.398 120.400 0.104 0.000 2.374 25 D HA -0.005 4.635 4.640 0.001 0.000 0.240 25 D C 0.509 176.837 176.300 0.046 0.000 1.229 25 D CA 0.053 54.098 54.000 0.074 0.000 0.895 25 D CB 1.071 41.937 40.800 0.110 0.000 1.046 25 D HN 0.560 nan 8.370 nan 0.000 0.498 26 D N 2.814 123.213 120.400 -0.002 0.000 2.178 26 D HA -0.205 4.436 4.640 0.001 0.000 0.201 26 D C 1.296 177.570 176.300 -0.043 0.000 0.980 26 D CA 1.144 55.116 54.000 -0.046 0.000 0.842 26 D CB 0.241 41.013 40.800 -0.045 0.000 0.948 26 D HN 0.503 nan 8.370 nan 0.000 0.472 27 D N -0.791 119.598 120.400 -0.020 0.000 2.117 27 D HA -0.103 4.537 4.640 0.001 0.000 0.197 27 D C 1.959 178.243 176.300 -0.027 0.000 0.987 27 D CA 1.581 55.564 54.000 -0.028 0.000 0.829 27 D CB -0.195 40.590 40.800 -0.024 0.000 0.961 27 D HN 0.239 nan 8.370 nan 0.000 0.460 28 A N -0.176 122.658 122.820 0.023 0.000 1.877 28 A HA -0.109 4.211 4.320 0.001 0.000 0.216 28 A C 2.489 180.167 177.584 0.157 0.000 1.186 28 A CA 1.580 53.666 52.037 0.081 0.000 0.620 28 A CB -0.898 18.254 19.000 0.255 0.000 0.822 28 A HN 0.209 nan 8.150 nan 0.000 0.443 29 V N -0.185 119.749 119.914 0.033 0.000 2.287 29 V HA -0.253 3.868 4.120 0.001 0.000 0.248 29 V C 2.753 178.789 176.094 -0.096 0.000 1.053 29 V CA 2.542 64.675 62.300 -0.278 0.000 1.027 29 V CB -1.342 30.099 31.823 -0.636 0.000 0.646 29 V HN 0.612 nan 8.190 nan 0.000 0.447 30 T N -0.327 114.180 114.554 -0.077 0.000 2.708 30 T HA -0.195 4.156 4.350 0.001 0.000 0.266 30 T C 2.078 176.763 174.700 -0.025 0.000 1.037 30 T CA 1.640 63.714 62.100 -0.043 0.000 1.146 30 T CB -0.232 68.605 68.868 -0.051 0.000 0.865 30 T HN 0.434 nan 8.240 nan 0.000 0.435 31 R N -0.188 120.274 120.500 -0.065 0.000 2.075 31 R HA 0.048 4.388 4.340 0.001 0.000 0.232 31 R C 2.304 178.504 176.300 -0.167 0.000 1.126 31 R CA 1.205 57.224 56.100 -0.134 0.000 0.963 31 R CB -0.513 29.660 30.300 -0.212 0.000 0.858 31 R HN 0.381 nan 8.270 nan 0.000 0.435 32 F N 0.892 120.758 119.950 -0.140 0.000 2.134 32 F HA -0.217 4.310 4.527 0.001 0.000 0.299 32 F C 2.672 178.131 175.800 -0.567 0.000 1.097 32 F CA 1.007 58.751 58.000 -0.427 0.000 1.264 32 F CB -0.252 38.612 39.000 -0.228 0.000 1.001 32 F HN 0.106 nan 8.300 nan 0.000 0.479 33 A N 0.137 123.045 122.820 0.147 0.000 1.940 33 A HA -0.255 4.066 4.320 0.001 0.000 0.219 33 A C 2.182 179.809 177.584 0.072 0.000 1.176 33 A CA 1.851 54.023 52.037 0.225 0.000 0.631 33 A CB -0.848 18.312 19.000 0.265 0.000 0.814 33 A HN 0.377 nan 8.150 nan 0.000 0.446 34 R N -0.201 120.299 120.500 0.000 0.000 2.091 34 R HA -0.158 4.183 4.340 0.001 0.000 0.238 34 R C 1.698 177.983 176.300 -0.025 0.000 1.136 34 R CA 1.801 57.895 56.100 -0.010 0.000 0.959 34 R CB -0.305 29.974 30.300 -0.034 0.000 0.856 34 R HN 0.557 nan 8.270 nan 0.000 0.437 35 N N -0.028 118.609 118.700 -0.106 0.000 2.216 35 N HA -0.124 4.616 4.740 0.001 0.000 0.183 35 N C 1.677 177.208 175.510 0.036 0.000 1.017 35 N CA 1.314 54.313 53.050 -0.085 0.000 0.861 35 N CB -0.256 38.139 38.487 -0.153 0.000 0.986 35 N HN 0.287 nan 8.380 nan 0.000 0.428 36 F N 1.466 121.447 119.950 0.053 0.000 2.234 36 F HA -0.030 4.498 4.527 0.001 0.000 0.299 36 F C 2.518 178.317 175.800 -0.002 0.000 1.087 36 F CA 0.265 58.259 58.000 -0.009 0.000 1.340 36 F CB -0.118 38.849 39.000 -0.055 0.000 1.031 36 F HN 0.020 nan 8.300 nan 0.000 0.500 37 A N 0.871 123.807 122.820 0.193 0.000 1.908 37 A HA -0.197 4.123 4.320 0.001 0.000 0.218 37 A C 2.215 179.846 177.584 0.079 0.000 1.181 37 A CA 1.425 53.531 52.037 0.115 0.000 0.627 37 A CB -0.634 18.417 19.000 0.085 0.000 0.818 37 A HN 0.287 nan 8.150 nan 0.000 0.445 38 R N -0.621 119.919 120.500 0.066 0.000 2.081 38 R HA -0.050 4.291 4.340 0.001 0.000 0.235 38 R C 2.087 178.414 176.300 0.044 0.000 1.131 38 R CA 1.415 57.538 56.100 0.038 0.000 0.960 38 R CB -0.597 29.714 30.300 0.019 0.000 0.856 38 R HN 0.517 nan 8.270 nan 0.000 0.436 39 L N 0.308 121.579 121.223 0.080 0.000 2.042 39 L HA -0.190 4.150 4.340 0.001 0.000 0.210 39 L C 2.687 179.638 176.870 0.135 0.000 1.076 39 L CA 1.365 56.279 54.840 0.123 0.000 0.749 39 L CB -0.609 41.538 42.059 0.146 0.000 0.893 39 L HN 0.252 nan 8.230 nan 0.000 0.432 40 A N -0.322 122.551 122.820 0.088 0.000 1.969 40 A HA -0.196 4.125 4.320 0.001 0.000 0.218 40 A C 2.135 179.745 177.584 0.044 0.000 1.169 40 A CA 1.432 53.503 52.037 0.056 0.000 0.635 40 A CB -0.354 18.669 19.000 0.039 0.000 0.810 40 A HN 0.468 nan 8.150 nan 0.000 0.445 41 E N -0.821 119.398 120.200 0.032 0.000 2.051 41 E HA -0.141 4.210 4.350 0.001 0.000 0.192 41 E C 2.039 178.630 176.600 -0.016 0.000 0.991 41 E CA 1.741 58.146 56.400 0.009 0.000 0.799 41 E CB -0.298 29.404 29.700 0.003 0.000 0.748 41 E HN 0.577 nan 8.360 nan 0.000 0.449 42 T N -0.046 114.481 114.554 -0.045 0.000 2.770 42 T HA -0.104 4.247 4.350 0.001 0.000 0.263 42 T C 0.732 175.339 174.700 -0.155 0.000 1.039 42 T CA 0.886 62.902 62.100 -0.140 0.000 1.142 42 T CB -0.233 68.486 68.868 -0.248 0.000 0.868 42 T HN 0.175 nan 8.240 nan 0.000 0.435 43 Y N 2.153 122.404 120.300 -0.082 0.000 2.994 43 Y HA 0.272 4.823 4.550 0.001 0.000 0.393 43 Y C 0.869 176.687 175.900 -0.137 0.000 1.118 43 Y CA -0.797 57.223 58.100 -0.134 0.000 1.906 43 Y CB -0.283 38.061 38.460 -0.192 0.000 1.925 43 Y HN -0.037 nan 8.280 nan 0.000 0.446 44 R N 0.620 121.136 120.500 0.026 0.000 2.370 44 R HA 0.220 4.561 4.340 0.001 0.000 0.309 44 R C 1.231 177.530 176.300 -0.001 0.000 1.059 44 R CA 1.079 57.184 56.100 0.009 0.000 0.981 44 R CB -0.053 30.253 30.300 0.009 0.000 0.972 44 R HN 0.726 nan 8.270 nan 0.000 0.437 45 G N 4.091 112.881 108.800 -0.017 0.000 2.189 45 G HA2 -0.329 3.631 3.960 0.001 0.000 0.267 45 G HA3 -0.329 3.631 3.960 0.001 0.000 0.267 45 G C 0.470 175.339 174.900 -0.051 0.000 0.975 45 G CA 0.544 45.639 45.100 -0.008 0.000 0.644 45 G HN 0.688 nan 8.290 nan 0.000 0.537 46 R N -0.934 119.444 120.500 -0.202 0.000 2.642 46 R HA 0.544 4.885 4.340 0.001 0.000 0.435 46 R C 0.159 175.691 176.300 -1.280 0.000 1.046 46 R CA 0.149 55.943 56.100 -0.510 0.000 1.103 46 R CB 0.694 30.960 30.300 -0.056 0.000 1.425 46 R HN 0.483 nan 8.270 nan 0.000 0.586 47 M N 1.032 120.006 119.600 -1.043 0.000 2.465 47 M HA 0.381 4.861 4.480 0.001 0.000 0.284 47 M C -1.734 174.305 176.300 -0.435 0.000 1.212 47 M CA -0.947 53.822 55.300 -0.884 0.000 0.910 47 M CB 2.480 34.789 32.600 -0.484 0.000 1.725 47 M HN -0.058 nan 8.290 nan 0.000 0.477 48 V N 1.925 121.693 119.914 -0.243 0.000 2.823 48 V HA 0.801 4.922 4.120 0.001 0.000 0.312 48 V C -1.676 174.283 176.094 -0.224 0.000 1.072 48 V CA -0.894 61.341 62.300 -0.108 0.000 0.937 48 V CB 1.797 33.645 31.823 0.042 0.000 1.013 48 V HN 0.895 nan 8.190 nan 0.000 0.430 49 L N 4.749 125.811 121.223 -0.269 0.000 2.296 49 L HA 0.714 5.054 4.340 0.001 0.000 0.286 49 L C -0.613 176.035 176.870 -0.369 0.000 1.023 49 L CA -0.175 54.396 54.840 -0.448 0.000 0.812 49 L CB 0.967 42.693 42.059 -0.556 0.000 1.223 49 L HN 0.710 nan 8.230 nan 0.000 0.421 50 I N 4.019 124.358 120.570 -0.385 0.000 2.362 50 I HA 0.333 4.504 4.170 0.001 0.000 0.289 50 I C 0.027 175.947 176.117 -0.328 0.000 0.994 50 I CA -0.341 60.803 61.300 -0.259 0.000 1.158 50 I CB 1.779 39.686 38.000 -0.155 0.000 1.315 50 I HN 0.620 nan 8.210 nan 0.000 0.451 51 S N 4.161 119.707 115.700 -0.255 0.000 2.499 51 S HA 0.635 5.106 4.470 0.001 0.000 0.279 51 S C 0.400 175.048 174.600 0.079 0.000 1.219 51 S CA -0.475 57.631 58.200 -0.157 0.000 1.062 51 S CB 0.938 64.135 63.200 -0.004 0.000 0.978 51 S HN 0.752 nan 8.310 nan 0.000 0.489 52 G N 2.613 111.529 108.800 0.195 0.000 2.489 52 G HA2 0.592 4.553 3.960 0.001 0.000 0.271 52 G HA3 0.592 4.553 3.960 0.001 0.000 0.271 52 G C 0.676 175.738 174.900 0.269 0.000 1.427 52 G CA -0.033 45.177 45.100 0.183 0.000 1.057 52 G HN 1.656 nan 8.290 nan 0.000 0.532 53 G N -2.107 106.756 108.800 0.106 0.000 2.693 53 G HA2 0.368 4.328 3.960 0.001 0.000 0.226 53 G HA3 0.368 4.328 3.960 0.001 0.000 0.226 53 G C 1.140 176.114 174.900 0.123 0.000 1.354 53 G CA 0.780 45.911 45.100 0.053 0.000 0.873 53 G HN 2.580 nan 8.290 nan 0.000 0.562 54 G N -1.523 107.349 108.800 0.120 0.000 2.246 54 G HA2 0.273 4.234 3.960 0.001 0.000 0.273 54 G HA3 0.273 4.234 3.960 0.001 0.000 0.273 54 G C 0.955 175.932 174.900 0.129 0.000 1.055 54 G CA 1.099 46.279 45.100 0.133 0.000 0.851 54 G HN 2.558 nan 8.290 nan 0.000 0.500 55 A N -0.876 122.007 122.820 0.105 0.000 2.406 55 A HA 0.713 5.034 4.320 0.001 0.000 0.243 55 A C 0.112 177.814 177.584 0.198 0.000 1.082 55 A CA 0.457 52.567 52.037 0.122 0.000 0.786 55 A CB 0.659 19.696 19.000 0.062 0.000 1.029 55 A HN 1.423 nan 8.150 nan 0.000 0.495 70 F N 2.009 121.945 119.950 -0.022 0.000 2.683 70 F HA 0.234 4.761 4.527 0.000 0.000 0.306 70 F C 2.038 177.826 175.800 -0.020 0.000 1.102 70 F CA 0.961 58.942 58.000 -0.032 0.000 1.244 70 F CB 0.899 39.898 39.000 -0.002 0.000 1.029 70 F HN 0.272 nan 8.300 nan 0.000 0.545 71 S N -0.466 115.298 115.700 0.107 0.000 2.447 71 S HA -0.154 4.316 4.470 0.001 0.000 0.233 71 S C 1.926 176.583 174.600 0.094 0.000 1.006 71 S CA 0.701 58.985 58.200 0.140 0.000 0.957 71 S CB -0.557 62.752 63.200 0.181 0.000 0.773 71 S HN 0.282 nan 8.310 nan 0.000 0.507 72 L N 2.031 123.231 121.223 -0.037 0.000 2.349 72 L HA 0.162 4.503 4.340 0.001 0.000 0.220 72 L C 2.598 179.217 176.870 -0.418 0.000 1.130 72 L CA 0.771 55.529 54.840 -0.137 0.000 0.791 72 L CB -1.528 40.422 42.059 -0.182 0.000 0.918 72 L HN 0.441 nan 8.230 nan 0.000 0.444 73 A N -0.727 121.806 122.820 -0.477 0.000 1.978 73 A HA -0.143 4.178 4.320 0.001 0.000 0.220 73 A C 2.377 179.681 177.584 -0.468 0.000 1.170 73 A CA 1.467 53.213 52.037 -0.485 0.000 0.636 73 A CB -1.193 17.572 19.000 -0.391 0.000 0.810 73 A HN 0.467 nan 8.150 nan 0.000 0.448 74 G N -0.384 108.005 108.800 -0.686 0.000 2.470 74 G HA2 -0.129 3.832 3.960 0.001 0.000 0.220 74 G HA3 -0.129 3.832 3.960 0.001 0.000 0.220 74 G C 1.384 175.588 174.900 -1.160 0.000 1.121 74 G CA 1.074 45.600 45.100 -0.956 0.000 0.766 74 G HN 0.497 nan 8.290 nan 0.000 0.553 75 L N 0.678 121.173 121.223 -1.213 0.000 2.079 75 L HA -0.011 4.330 4.340 0.001 0.000 0.210 75 L C 2.799 179.540 176.870 -0.214 0.000 1.081 75 L CA 2.486 57.021 54.840 -0.509 0.000 0.752 75 L CB -0.926 40.998 42.059 -0.226 0.000 0.896 75 L HN 0.195 nan 8.230 nan 0.000 0.433 76 T N -1.215 113.213 114.554 -0.211 0.000 2.833 76 T HA -0.173 4.178 4.350 0.001 0.000 0.269 76 T C 1.687 176.399 174.700 0.019 0.000 1.054 76 T CA 1.748 63.813 62.100 -0.058 0.000 1.135 76 T CB -0.084 68.749 68.868 -0.059 0.000 0.869 76 T HN 0.539 nan 8.240 nan 0.000 0.466 77 E N 0.499 120.666 120.200 -0.055 0.000 2.072 77 E HA 0.084 4.435 4.350 0.001 0.000 0.190 77 E C 2.518 179.169 176.600 0.084 0.000 0.982 77 E CA 0.901 57.312 56.400 0.018 0.000 0.803 77 E CB -0.208 29.471 29.700 -0.035 0.000 0.755 77 E HN 0.506 nan 8.360 nan 0.000 0.453 78 A N 1.130 123.969 122.820 0.032 0.000 1.902 78 A HA -0.189 4.132 4.320 0.001 0.000 0.217 78 A C 2.455 180.113 177.584 0.124 0.000 1.181 78 A CA 2.111 54.209 52.037 0.103 0.000 0.623 78 A CB -1.054 18.034 19.000 0.146 0.000 0.818 78 A HN 0.392 nan 8.150 nan 0.000 0.443 79 T N -4.271 110.349 114.554 0.111 0.000 3.067 79 T HA 0.002 4.353 4.350 0.001 0.000 0.261 79 T C 1.584 176.349 174.700 0.109 0.000 1.110 79 T CA 1.010 63.180 62.100 0.116 0.000 1.113 79 T CB -0.434 68.496 68.868 0.102 0.000 0.917 79 T HN 0.245 nan 8.240 nan 0.000 0.499 80 F N 2.372 122.347 119.950 0.042 0.000 2.134 80 F HA 0.050 4.577 4.527 0.001 0.000 0.299 80 F C 2.384 178.213 175.800 0.048 0.000 1.097 80 F CA 1.625 59.648 58.000 0.039 0.000 1.264 80 F CB -0.205 38.805 39.000 0.017 0.000 1.001 80 F HN 0.191 nan 8.300 nan 0.000 0.479 81 E N -0.074 120.247 120.200 0.202 0.000 2.085 81 E HA -0.194 4.157 4.350 0.001 0.000 0.194 81 E C 2.216 178.852 176.600 0.060 0.000 0.994 81 E CA 1.482 57.963 56.400 0.135 0.000 0.801 81 E CB -0.752 29.027 29.700 0.130 0.000 0.743 81 E HN 0.257 nan 8.360 nan 0.000 0.453 82 V N 0.331 120.299 119.914 0.091 0.000 2.427 82 V HA -0.221 3.899 4.120 0.001 0.000 0.248 82 V C 1.910 178.087 176.094 0.139 0.000 1.051 82 V CA 2.062 64.450 62.300 0.147 0.000 1.048 82 V CB -0.256 31.730 31.823 0.271 0.000 0.666 82 V HN 0.266 nan 8.190 nan 0.000 0.456 83 K N -0.095 120.298 120.400 -0.010 0.000 2.057 83 K HA -0.224 4.097 4.320 0.001 0.000 0.207 83 K C 2.246 178.763 176.600 -0.137 0.000 1.049 83 K CA 1.744 57.975 56.287 -0.093 0.000 0.931 83 K CB -0.268 32.020 32.500 -0.352 0.000 0.714 83 K HN 0.425 nan 8.250 nan 0.000 0.440 84 K N 1.096 121.350 120.400 -0.243 0.000 2.063 84 K HA -0.169 4.151 4.320 0.001 0.000 0.208 84 K C 2.124 178.686 176.600 -0.062 0.000 1.048 84 K CA 1.200 57.403 56.287 -0.140 0.000 0.928 84 K CB 0.100 32.580 32.500 -0.034 0.000 0.713 84 K HN -0.037 nan 8.250 nan 0.000 0.442 85 R N -0.124 120.335 120.500 -0.068 0.000 2.081 85 R HA -0.155 4.186 4.340 0.001 0.000 0.235 85 R C 2.072 178.253 176.300 -0.198 0.000 1.131 85 R CA 1.717 57.727 56.100 -0.150 0.000 0.960 85 R CB -0.768 29.401 30.300 -0.218 0.000 0.856 85 R HN 0.450 nan 8.270 nan 0.000 0.436 86 W N 0.627 121.867 121.300 -0.099 0.000 2.381 86 W HA -0.043 4.618 4.660 0.001 0.000 0.301 86 W C 2.547 179.026 176.519 -0.067 0.000 1.205 86 W CA 1.000 58.288 57.345 -0.096 0.000 1.285 86 W CB -0.380 29.000 29.460 -0.134 0.000 1.133 86 W HN 0.150 nan 8.180 nan 0.000 0.521 87 A N 0.352 123.256 122.820 0.140 0.000 1.930 87 A HA -0.208 4.112 4.320 0.001 0.000 0.217 87 A C 1.743 179.350 177.584 0.037 0.000 1.175 87 A CA 1.748 53.822 52.037 0.062 0.000 0.627 87 A CB -0.727 18.253 19.000 -0.034 0.000 0.815 87 A HN 0.362 nan 8.150 nan 0.000 0.443 88 E N -0.564 119.639 120.200 0.005 0.000 2.077 88 E HA -0.241 4.110 4.350 0.001 0.000 0.193 88 E C 2.094 178.699 176.600 0.008 0.000 0.989 88 E CA 1.531 57.929 56.400 -0.003 0.000 0.800 88 E CB -0.101 29.585 29.700 -0.024 0.000 0.746 88 E HN 0.506 nan 8.360 nan 0.000 0.452 89 K N 1.124 121.526 120.400 0.004 0.000 2.057 89 K HA -0.110 4.211 4.320 0.001 0.000 0.207 89 K C 1.928 178.564 176.600 0.061 0.000 1.049 89 K CA 0.998 57.291 56.287 0.009 0.000 0.931 89 K CB -0.233 32.247 32.500 -0.034 0.000 0.714 89 K HN 0.044 nan 8.250 nan 0.000 0.440 90 L N 0.177 121.466 121.223 0.111 0.000 2.056 90 L HA -0.105 4.235 4.340 0.001 0.000 0.207 90 L C 2.466 179.383 176.870 0.079 0.000 1.078 90 L CA 1.261 56.173 54.840 0.120 0.000 0.749 90 L CB -0.301 41.850 42.059 0.153 0.000 0.901 90 L HN 0.142 nan 8.230 nan 0.000 0.433 91 R N -0.149 120.389 120.500 0.064 0.000 2.120 91 R HA -0.110 4.231 4.340 0.001 0.000 0.234 91 R C 2.322 178.646 176.300 0.040 0.000 1.123 91 R CA 1.144 57.275 56.100 0.052 0.000 0.975 91 R CB -0.723 29.604 30.300 0.045 0.000 0.866 91 R HN 0.440 nan 8.270 nan 0.000 0.446 92 G N 1.881 110.700 108.800 0.032 0.000 2.462 92 G HA2 -0.206 3.754 3.960 0.001 0.000 0.220 92 G HA3 -0.206 3.754 3.960 0.001 0.000 0.220 92 G C 1.342 176.256 174.900 0.024 0.000 1.121 92 G CA 0.820 45.933 45.100 0.022 0.000 0.758 92 G HN 0.490 nan 8.290 nan 0.000 0.559 93 I N -3.800 116.790 120.570 0.034 0.000 3.877 93 I HA 0.597 4.767 4.170 0.001 0.000 0.332 93 I C 1.179 177.317 176.117 0.035 0.000 1.525 93 I CA 0.131 61.451 61.300 0.032 0.000 1.146 93 I CB 0.293 38.313 38.000 0.034 0.000 1.137 93 I HN 0.122 nan 8.210 nan 0.000 0.424 94 G N 1.170 109.993 108.800 0.038 0.000 2.159 94 G HA2 -0.188 3.773 3.960 0.001 0.000 0.227 94 G HA3 -0.188 3.773 3.960 0.001 0.000 0.227 94 G C 0.002 174.929 174.900 0.044 0.000 0.986 94 G CA -0.015 45.107 45.100 0.036 0.000 0.651 94 G HN 0.287 nan 8.290 nan 0.000 0.523 95 V N 1.179 121.125 119.914 0.054 0.000 2.481 95 V HA 0.405 4.526 4.120 0.001 0.000 0.286 95 V C 0.093 176.228 176.094 0.069 0.000 1.042 95 V CA -0.667 61.670 62.300 0.061 0.000 0.928 95 V CB 1.696 33.562 31.823 0.073 0.000 0.986 95 V HN 0.193 nan 8.190 nan 0.000 0.462 96 D N 4.153 124.595 120.400 0.071 0.000 2.608 96 D HA 0.354 4.995 4.640 0.001 0.000 0.224 96 D C 0.367 176.739 176.300 0.120 0.000 1.123 96 D CA 0.272 54.328 54.000 0.093 0.000 1.030 96 D CB 0.627 41.476 40.800 0.082 0.000 1.093 96 D HN 0.673 nan 8.370 nan 0.000 0.497 97 A N 1.724 124.615 122.820 0.118 0.000 2.289 97 A HA 0.536 4.857 4.320 0.001 0.000 0.298 97 A C -0.750 176.934 177.584 0.166 0.000 1.208 97 A CA -0.524 51.585 52.037 0.120 0.000 0.845 97 A CB 0.325 19.376 19.000 0.086 0.000 1.125 97 A HN 0.348 nan 8.150 nan 0.000 0.517 98 F N 5.372 125.337 119.950 0.025 0.000 2.539 98 F HA 0.538 5.066 4.527 0.002 0.000 0.328 98 F C -2.384 173.423 175.800 0.012 0.000 1.148 98 F CA -2.181 55.840 58.000 0.035 0.000 0.940 98 F CB 2.707 41.738 39.000 0.053 0.000 1.194 98 F HN 0.385 nan 8.300 nan 0.000 0.438 99 P HA 0.301 nan 4.420 nan 0.000 0.280 99 P C -1.325 175.999 177.300 0.040 0.000 1.244 99 P CA -0.109 62.887 63.100 -0.173 0.000 0.784 99 P CB 1.707 33.110 31.700 -0.494 0.000 0.913 100 L N 2.330 123.610 121.223 0.095 0.000 2.381 100 L HA 0.363 4.704 4.340 0.001 0.000 0.274 100 L C 0.637 177.620 176.870 0.188 0.000 0.988 100 L CA -0.769 54.208 54.840 0.229 0.000 0.824 100 L CB 2.319 44.506 42.059 0.214 0.000 1.263 100 L HN 0.359 nan 8.230 nan 0.000 0.410 101 Q N 2.336 122.324 119.800 0.312 0.000 2.300 101 Q HA 0.031 4.372 4.340 0.001 0.000 0.262 101 Q C 0.844 176.943 176.000 0.165 0.000 1.109 101 Q CA -0.254 55.722 55.803 0.288 0.000 0.905 101 Q CB 0.973 29.900 28.738 0.315 0.000 1.280 101 Q HN 0.646 nan 8.270 nan 0.000 0.426 102 L N 5.177 126.474 121.223 0.123 0.000 2.127 102 L HA -0.157 4.184 4.340 0.001 0.000 0.211 102 L C 1.928 178.834 176.870 0.059 0.000 1.089 102 L CA 2.480 57.365 54.840 0.076 0.000 0.757 102 L CB -0.512 41.589 42.059 0.071 0.000 0.899 102 L HN 0.815 nan 8.230 nan 0.000 0.434 103 A N -0.811 122.058 122.820 0.081 0.000 2.070 103 A HA -0.019 4.302 4.320 0.001 0.000 0.220 103 A C 2.269 179.922 177.584 0.116 0.000 1.159 103 A CA 1.384 53.474 52.037 0.088 0.000 0.656 103 A CB -0.868 18.181 19.000 0.082 0.000 0.800 103 A HN 0.530 nan 8.150 nan 0.000 0.453 104 A N -1.542 121.340 122.820 0.103 0.000 2.251 104 A HA 0.376 4.697 4.320 0.001 0.000 0.209 104 A C 1.756 179.377 177.584 0.061 0.000 1.187 104 A CA 0.863 52.952 52.037 0.087 0.000 0.823 104 A CB -0.262 18.793 19.000 0.092 0.000 0.846 104 A HN 0.494 nan 8.150 nan 0.000 0.486 105 M N -2.352 117.278 119.600 0.051 0.000 2.279 105 M HA 0.223 4.704 4.480 0.001 0.000 0.299 105 M C -0.084 176.214 176.300 -0.004 0.000 0.970 105 M CA 0.122 55.437 55.300 0.025 0.000 1.065 105 M CB 1.057 33.677 32.600 0.032 0.000 1.669 105 M HN 0.335 nan 8.290 nan 0.000 0.582 106 C N 1.476 120.769 119.300 -0.011 0.000 2.891 106 C HA 0.751 5.212 4.460 0.001 0.000 0.342 106 C C -0.101 174.857 174.990 -0.053 0.000 1.126 106 C CA -0.218 58.763 59.018 -0.062 0.000 1.322 106 C CB 1.327 28.995 27.740 -0.119 0.000 1.763 106 C HN 0.582 nan 8.230 nan 0.000 0.491 107 T N 3.001 117.517 114.554 -0.062 0.000 2.887 107 T HA 0.745 5.096 4.350 0.001 0.000 0.292 107 T C -0.894 173.755 174.700 -0.085 0.000 1.087 107 T CA -0.762 61.324 62.100 -0.024 0.000 1.009 107 T CB 1.161 70.045 68.868 0.027 0.000 1.203 107 T HN 0.685 nan 8.240 nan 0.000 0.518 108 L N 0.822 122.013 121.223 -0.054 0.000 2.325 108 L HA 0.736 5.076 4.340 0.001 0.000 0.279 108 L C 0.271 177.094 176.870 -0.078 0.000 1.054 108 L CA -0.855 53.925 54.840 -0.099 0.000 0.804 108 L CB 1.435 43.416 42.059 -0.129 0.000 1.200 108 L HN 0.695 nan 8.230 nan 0.000 0.436 109 R N 2.732 123.176 120.500 -0.092 0.000 2.502 109 R HA 0.311 4.652 4.340 0.001 0.000 0.298 109 R C -0.613 175.637 176.300 -0.083 0.000 1.018 109 R CA -0.436 55.612 56.100 -0.087 0.000 0.899 109 R CB 0.681 30.937 30.300 -0.073 0.000 1.181 109 R HN 0.684 nan 8.270 nan 0.000 0.444 110 N N 3.108 121.760 118.700 -0.080 0.000 2.735 110 N HA -0.202 4.539 4.740 0.001 0.000 0.248 110 N C 0.504 175.960 175.510 -0.090 0.000 1.083 110 N CA 1.684 54.697 53.050 -0.061 0.000 0.703 110 N CB -0.995 37.468 38.487 -0.041 0.000 1.005 110 N HN 1.113 nan 8.380 nan 0.000 0.550 111 G N -1.101 107.611 108.800 -0.145 0.000 2.184 111 G HA2 -0.331 3.629 3.960 0.001 0.000 0.264 111 G HA3 -0.331 3.629 3.960 0.001 0.000 0.264 111 G C 0.144 174.981 174.900 -0.105 0.000 0.975 111 G CA 0.608 45.599 45.100 -0.183 0.000 0.642 111 G HN 0.529 nan 8.290 nan 0.000 0.536 112 I N 2.906 123.427 120.570 -0.082 0.000 2.336 112 I HA 0.342 4.513 4.170 0.001 0.000 0.292 112 I C -1.857 174.211 176.117 -0.082 0.000 0.991 112 I CA -2.613 58.656 61.300 -0.051 0.000 1.227 112 I CB 1.872 39.846 38.000 -0.044 0.000 1.366 112 I HN -0.129 nan 8.210 nan 0.000 0.466 113 P HA 0.063 nan 4.420 nan 0.000 0.271 113 P C -1.375 175.849 177.300 -0.127 0.000 1.216 113 P CA -0.258 62.721 63.100 -0.201 0.000 0.771 113 P CB 0.704 32.217 31.700 -0.312 0.000 0.864 114 Q N 2.405 122.130 119.800 -0.126 0.000 2.325 114 Q HA 0.390 4.731 4.340 0.001 0.000 0.270 114 Q C -0.291 175.661 176.000 -0.081 0.000 1.020 114 Q CA -0.815 54.937 55.803 -0.084 0.000 0.785 114 Q CB 2.268 30.964 28.738 -0.069 0.000 1.259 114 Q HN 0.542 nan 8.270 nan 0.000 0.452 115 L N 3.834 125.016 121.223 -0.068 0.000 2.361 115 L HA 0.174 4.515 4.340 0.001 0.000 0.278 115 L C 0.915 177.759 176.870 -0.044 0.000 1.113 115 L CA 0.160 54.967 54.840 -0.055 0.000 0.849 115 L CB 0.421 42.449 42.059 -0.051 0.000 1.155 115 L HN 0.433 nan 8.230 nan 0.000 0.452 116 R N 1.743 122.223 120.500 -0.034 0.000 2.509 116 R HA 0.192 4.533 4.340 0.001 0.000 0.297 116 R C -0.091 176.198 176.300 -0.019 0.000 0.951 116 R CA -0.017 56.066 56.100 -0.028 0.000 1.103 116 R CB 0.842 31.127 30.300 -0.025 0.000 1.283 116 R HN 0.437 nan 8.270 nan 0.000 0.534 117 S N 0.344 116.035 115.700 -0.015 0.000 2.521 117 S HA 0.279 4.749 4.470 0.001 0.000 0.295 117 S C 0.429 175.021 174.600 -0.014 0.000 1.098 117 S CA -0.528 57.668 58.200 -0.007 0.000 0.999 117 S CB 1.813 65.018 63.200 0.008 0.000 1.034 117 S HN 0.120 nan 8.310 nan 0.000 0.483 118 E N 2.717 122.907 120.200 -0.016 0.000 2.481 118 E HA -0.019 4.331 4.350 0.001 0.000 0.195 118 E C 1.479 178.060 176.600 -0.031 0.000 1.047 118 E CA 0.322 56.707 56.400 -0.026 0.000 0.867 118 E CB 0.108 29.793 29.700 -0.026 0.000 0.858 118 E HN 0.509 nan 8.360 nan 0.000 0.513 119 V N 1.270 121.174 119.914 -0.017 0.000 2.407 119 V HA -0.246 3.874 4.120 0.001 0.000 0.248 119 V C 2.201 178.276 176.094 -0.032 0.000 1.055 119 V CA 1.234 63.521 62.300 -0.022 0.000 1.049 119 V CB -0.330 31.494 31.823 0.001 0.000 0.662 119 V HN 0.275 nan 8.190 nan 0.000 0.455 120 L N 0.655 121.871 121.223 -0.013 0.000 2.012 120 L HA -0.179 4.161 4.340 0.001 0.000 0.210 120 L C 2.553 179.410 176.870 -0.022 0.000 1.073 120 L CA 2.287 57.126 54.840 -0.002 0.000 0.748 120 L CB -0.765 41.299 42.059 0.007 0.000 0.891 120 L HN 0.246 nan 8.230 nan 0.000 0.431 121 R N -0.161 120.315 120.500 -0.041 0.000 2.081 121 R HA -0.168 4.173 4.340 0.001 0.000 0.235 121 R C 1.908 178.141 176.300 -0.111 0.000 1.131 121 R CA 1.914 57.982 56.100 -0.054 0.000 0.960 121 R CB -0.709 29.556 30.300 -0.058 0.000 0.856 121 R HN 0.436 nan 8.270 nan 0.000 0.436 122 D N -0.712 119.595 120.400 -0.155 0.000 2.117 122 D HA -0.117 4.523 4.640 0.001 0.000 0.197 122 D C 1.855 177.865 176.300 -0.484 0.000 0.987 122 D CA 1.449 55.245 54.000 -0.341 0.000 0.829 122 D CB -0.149 40.500 40.800 -0.251 0.000 0.961 122 D HN 0.068 nan 8.370 nan 0.000 0.460 123 V N 0.672 120.464 119.914 -0.204 0.000 2.332 123 V HA -0.226 3.894 4.120 0.001 0.000 0.248 123 V C 2.537 178.600 176.094 -0.052 0.000 1.055 123 V CA 1.197 63.446 62.300 -0.085 0.000 1.038 123 V CB -0.450 31.340 31.823 -0.054 0.000 0.651 123 V HN 0.225 nan 8.190 nan 0.000 0.450 124 L N -0.276 120.923 121.223 -0.040 0.000 2.017 124 L HA -0.198 4.143 4.340 0.001 0.000 0.208 124 L C 2.345 179.206 176.870 -0.015 0.000 1.073 124 L CA 1.676 56.524 54.840 0.014 0.000 0.745 124 L CB -0.746 41.370 42.059 0.095 0.000 0.894 124 L HN 0.317 nan 8.230 nan 0.000 0.432 125 D N -1.245 119.095 120.400 -0.099 0.000 2.218 125 D HA -0.164 4.477 4.640 0.001 0.000 0.204 125 D C 2.009 178.286 176.300 -0.038 0.000 0.976 125 D CA 1.044 54.987 54.000 -0.095 0.000 0.853 125 D CB -0.195 40.513 40.800 -0.153 0.000 0.939 125 D HN 0.351 nan 8.370 nan 0.000 0.481 126 H N -0.623 118.445 119.070 -0.004 0.000 2.555 126 H HA 0.187 4.743 4.556 0.001 0.000 0.269 126 H C 1.713 177.038 175.328 -0.004 0.000 0.988 126 H CA 0.944 56.984 56.048 -0.012 0.000 1.178 126 H CB 0.156 29.898 29.762 -0.034 0.000 1.373 126 H HN 0.235 nan 8.280 nan 0.000 0.588 127 G N -0.258 108.600 108.800 0.097 0.000 2.157 127 G HA2 -0.202 3.758 3.960 0.001 0.000 0.239 127 G HA3 -0.202 3.758 3.960 0.001 0.000 0.239 127 G C 0.546 175.479 174.900 0.056 0.000 0.982 127 G CA 0.313 45.450 45.100 0.062 0.000 0.650 127 G HN 0.743 nan 8.290 nan 0.000 0.527 128 A N -0.702 122.159 122.820 0.068 0.000 2.246 128 A HA 0.851 5.171 4.320 0.001 0.000 0.291 128 A C 0.053 177.665 177.584 0.047 0.000 1.103 128 A CA -0.095 51.982 52.037 0.066 0.000 0.844 128 A CB 1.039 20.087 19.000 0.079 0.000 1.136 128 A HN 1.436 nan 8.150 nan 0.000 0.500 129 L N 1.372 122.630 121.223 0.059 0.000 2.283 129 L HA 0.496 4.837 4.340 0.001 0.000 0.281 129 L C -2.522 174.383 176.870 0.058 0.000 1.033 129 L CA -1.967 52.889 54.840 0.026 0.000 0.848 129 L CB 1.081 43.146 42.059 0.011 0.000 1.226 129 L HN 0.272 nan 8.230 nan 0.000 0.429 130 P HA 0.136 nan 4.420 nan 0.000 0.271 130 P C -1.117 176.190 177.300 0.011 0.000 1.216 130 P CA -0.054 63.091 63.100 0.076 0.000 0.771 130 P CB 0.991 32.733 31.700 0.070 0.000 0.864 131 V N 5.215 125.136 119.914 0.012 0.000 2.384 131 V HA 0.355 4.476 4.120 0.001 0.000 0.287 131 V C 0.372 176.429 176.094 -0.061 0.000 1.020 131 V CA -0.305 61.955 62.300 -0.066 0.000 0.850 131 V CB 0.828 32.615 31.823 -0.060 0.000 0.987 131 V HN 0.391 nan 8.190 nan 0.000 0.436 132 L N 3.683 124.859 121.223 -0.078 0.000 2.260 132 L HA 1.070 5.411 4.340 0.001 0.000 0.265 132 L C 0.132 176.974 176.870 -0.046 0.000 1.015 132 L CA -0.739 54.078 54.840 -0.037 0.000 0.826 132 L CB 1.985 44.039 42.059 -0.008 0.000 1.373 132 L HN 0.739 nan 8.230 nan 0.000 0.450 133 A N -0.726 122.099 122.820 0.009 0.000 2.540 133 A HA 0.672 4.993 4.320 0.001 0.000 0.291 133 A C -0.504 177.133 177.584 0.087 0.000 1.083 133 A CA 0.002 52.059 52.037 0.034 0.000 0.650 133 A CB 0.449 19.477 19.000 0.047 0.000 1.292 133 A HN 0.753 nan 8.150 nan 0.000 0.435 134 G N -0.776 108.081 108.800 0.095 0.000 2.712 134 G HA2 0.467 4.428 3.960 0.001 0.000 0.258 134 G HA3 0.467 4.428 3.960 0.001 0.000 0.258 134 G C -0.567 174.425 174.900 0.153 0.000 1.241 134 G CA 0.871 46.057 45.100 0.143 0.000 0.923 134 G HN 0.847 nan 8.290 nan 0.000 0.548 135 D N -2.419 118.093 120.400 0.187 0.000 2.725 135 D HA 0.459 5.099 4.640 0.001 0.000 0.292 135 D C -0.834 175.527 176.300 0.101 0.000 1.288 135 D CA -0.068 54.004 54.000 0.120 0.000 0.784 135 D CB 1.428 42.294 40.800 0.109 0.000 1.308 135 D HN 0.627 nan 8.370 nan 0.000 0.429 136 A N 1.437 124.255 122.820 -0.005 0.000 2.269 136 A HA 0.654 4.975 4.320 0.001 0.000 0.302 136 A C -0.500 177.016 177.584 -0.114 0.000 1.266 136 A CA -0.283 51.705 52.037 -0.083 0.000 0.894 136 A CB 0.084 18.938 19.000 -0.243 0.000 1.147 136 A HN 0.365 nan 8.150 nan 0.000 0.537 137 L N 2.361 123.555 121.223 -0.049 0.000 2.334 137 L HA 0.503 4.843 4.340 0.001 0.000 0.276 137 L C -0.731 176.124 176.870 -0.025 0.000 1.014 137 L CA -0.578 54.241 54.840 -0.036 0.000 0.815 137 L CB 1.563 43.586 42.059 -0.060 0.000 1.268 137 L HN 0.654 nan 8.230 nan 0.000 0.428 138 F N 1.133 121.112 119.950 0.047 0.000 2.429 138 F HA 0.110 4.638 4.527 0.001 0.000 0.348 138 F C 0.818 176.686 175.800 0.114 0.000 1.109 138 F CA -0.264 57.791 58.000 0.091 0.000 1.232 138 F CB 0.639 39.673 39.000 0.058 0.000 1.157 138 F HN 0.540 nan 8.300 nan 0.000 0.564 139 D N 1.024 121.656 120.400 0.386 0.000 2.529 139 D HA 0.077 4.718 4.640 0.001 0.000 0.273 139 D C 0.821 177.199 176.300 0.131 0.000 1.197 139 D CA -0.534 53.607 54.000 0.234 0.000 1.070 139 D CB 0.165 41.147 40.800 0.304 0.000 1.134 139 D HN 0.584 nan 8.370 nan 0.000 0.590 140 E N -0.692 119.471 120.200 -0.062 0.000 2.418 140 E HA -0.202 4.149 4.350 0.001 0.000 0.197 140 E C 0.457 176.937 176.600 -0.200 0.000 1.026 140 E CA 0.958 57.251 56.400 -0.179 0.000 0.862 140 E CB -0.451 29.070 29.700 -0.298 0.000 0.799 140 E HN 0.511 nan 8.360 nan 0.000 0.518 141 H N -0.089 119.072 119.070 0.152 0.000 2.586 141 H HA 0.281 4.837 4.556 0.001 0.000 0.273 141 H C 1.209 176.638 175.328 0.169 0.000 0.997 141 H CA 0.493 56.626 56.048 0.141 0.000 1.177 141 H CB 1.075 30.926 29.762 0.149 0.000 1.471 141 H HN 0.412 nan 8.280 nan 0.000 0.538 142 G N 1.481 110.462 108.800 0.302 0.000 2.159 142 G HA2 -0.293 3.668 3.960 0.001 0.000 0.256 142 G HA3 -0.293 3.668 3.960 0.001 0.000 0.256 142 G C 0.415 175.575 174.900 0.433 0.000 0.977 142 G CA 0.359 45.690 45.100 0.384 0.000 0.652 142 G HN 0.422 nan 8.290 nan 0.000 0.531 143 K N 0.506 121.099 120.400 0.321 0.000 2.205 143 K HA 0.635 4.956 4.320 0.001 0.000 0.279 143 K C 0.638 177.221 176.600 -0.028 0.000 1.027 143 K CA -0.807 55.548 56.287 0.112 0.000 0.932 143 K CB 0.320 32.858 32.500 0.062 0.000 1.032 143 K HN 0.186 nan 8.250 nan 0.000 0.466 144 L N 4.610 125.651 121.223 -0.303 0.000 2.349 144 L HA 0.299 4.640 4.340 0.001 0.000 0.275 144 L C -0.814 175.790 176.870 -0.445 0.000 1.115 144 L CA -0.468 54.119 54.840 -0.422 0.000 0.820 144 L CB 0.517 42.209 42.059 -0.611 0.000 1.135 144 L HN 0.633 nan 8.230 nan 0.000 0.445 145 W N 1.342 122.573 121.300 -0.115 0.000 2.819 145 W HA 0.614 5.275 4.660 0.003 0.000 0.337 145 W C -0.261 176.263 176.519 0.008 0.000 1.077 145 W CA -0.627 56.707 57.345 -0.018 0.000 1.226 145 W CB 1.733 31.218 29.460 0.040 0.000 1.419 145 W HN 0.432 nan 8.180 nan 0.000 0.502 146 A N 3.208 126.191 122.820 0.271 0.000 2.451 146 A HA 0.404 4.725 4.320 0.001 0.000 0.266 146 A C -1.385 176.374 177.584 0.291 0.000 1.119 146 A CA -0.004 52.161 52.037 0.214 0.000 0.786 146 A CB -0.230 18.864 19.000 0.156 0.000 1.061 146 A HN 0.535 nan 8.150 nan 0.000 0.503 147 F N 3.599 123.602 119.950 0.087 0.000 2.375 147 F HA 0.433 4.960 4.527 0.001 0.000 0.361 147 F C 0.730 176.560 175.800 0.049 0.000 1.117 147 F CA -0.275 57.763 58.000 0.064 0.000 1.037 147 F CB 1.309 40.337 39.000 0.047 0.000 1.192 147 F HN 0.539 nan 8.300 nan 0.000 0.452 148 S N 3.109 118.625 115.700 -0.307 0.000 2.568 148 S HA 0.045 4.516 4.470 0.001 0.000 0.282 148 S C 1.475 175.945 174.600 -0.217 0.000 1.338 148 S CA 0.221 58.300 58.200 -0.203 0.000 1.045 148 S CB 0.667 63.746 63.200 -0.202 0.000 0.873 148 S HN 0.884 nan 8.310 nan 0.000 0.516 149 S N 2.954 118.615 115.700 -0.065 0.000 2.402 149 S HA -0.164 4.307 4.470 0.001 0.000 0.233 149 S C 1.169 175.719 174.600 -0.085 0.000 1.030 149 S CA 1.503 59.681 58.200 -0.036 0.000 1.003 149 S CB -0.527 62.675 63.200 0.004 0.000 0.813 149 S HN 0.819 nan 8.310 nan 0.000 0.477 150 D N 1.540 121.873 120.400 -0.113 0.000 2.263 150 D HA -0.003 4.638 4.640 0.001 0.000 0.208 150 D C 1.966 178.175 176.300 -0.151 0.000 0.971 150 D CA 0.744 54.680 54.000 -0.108 0.000 0.867 150 D CB -0.159 40.588 40.800 -0.087 0.000 0.929 150 D HN 0.550 nan 8.370 nan 0.000 0.492 151 R N -0.076 120.247 120.500 -0.295 0.000 2.300 151 R HA 0.093 4.434 4.340 0.001 0.000 0.199 151 R C 2.070 178.312 176.300 -0.097 0.000 0.920 151 R CA -0.054 55.837 56.100 -0.348 0.000 1.046 151 R CB 0.445 30.205 30.300 -0.900 0.000 0.984 151 R HN 0.027 nan 8.270 nan 0.000 0.493 152 V N 1.818 121.731 119.914 -0.002 0.000 2.469 152 V HA -0.148 3.973 4.120 0.001 0.000 0.251 152 V C -0.939 175.216 176.094 0.100 0.000 1.064 152 V CA 1.758 64.170 62.300 0.186 0.000 1.066 152 V CB -0.993 30.902 31.823 0.121 0.000 0.667 152 V HN 0.179 nan 8.190 nan 0.000 0.461 153 P HA -0.154 nan 4.420 nan 0.000 0.219 153 P C 1.516 178.822 177.300 0.011 0.000 1.146 153 P CA 1.216 64.319 63.100 0.006 0.000 0.808 153 P CB -0.035 31.657 31.700 -0.014 0.000 0.779 154 E N -0.444 119.785 120.200 0.047 0.000 2.160 154 E HA -0.149 4.201 4.350 0.001 0.000 0.195 154 E C 1.884 178.507 176.600 0.039 0.000 0.991 154 E CA 1.451 57.881 56.400 0.050 0.000 0.810 154 E CB -0.604 29.160 29.700 0.108 0.000 0.742 154 E HN 0.236 nan 8.360 nan 0.000 0.466 155 V N -0.827 119.126 119.914 0.066 0.000 2.759 155 V HA -0.136 3.984 4.120 0.001 0.000 0.256 155 V C 1.833 177.902 176.094 -0.042 0.000 1.080 155 V CA 1.267 63.572 62.300 0.009 0.000 1.101 155 V CB -0.517 31.310 31.823 0.007 0.000 0.698 155 V HN 0.186 nan 8.190 nan 0.000 0.477 156 L N -0.598 120.588 121.223 -0.063 0.000 2.478 156 L HA 0.104 4.444 4.340 0.001 0.000 0.223 156 L C 2.458 179.229 176.870 -0.165 0.000 1.140 156 L CA 0.619 55.372 54.840 -0.145 0.000 0.842 156 L CB -0.471 41.468 42.059 -0.200 0.000 0.953 156 L HN 0.314 nan 8.230 nan 0.000 0.452 157 L N 0.500 121.659 121.223 -0.107 0.000 2.012 157 L HA -0.150 4.191 4.340 0.001 0.000 0.210 157 L C -0.019 176.789 176.870 -0.102 0.000 1.073 157 L CA 1.402 56.181 54.840 -0.101 0.000 0.748 157 L CB -1.811 40.209 42.059 -0.064 0.000 0.891 157 L HN 0.288 nan 8.230 nan 0.000 0.431 158 P HA -0.129 nan 4.420 nan 0.000 0.233 158 P C 1.501 178.745 177.300 -0.094 0.000 1.167 158 P CA 1.174 64.227 63.100 -0.078 0.000 0.770 158 P CB 0.082 31.744 31.700 -0.063 0.000 0.837 159 M N -1.312 118.212 119.600 -0.127 0.000 2.567 159 M HA 0.097 4.578 4.480 0.001 0.000 0.261 159 M C -0.219 175.970 176.300 -0.185 0.000 1.180 159 M CA 0.569 55.786 55.300 -0.138 0.000 1.143 159 M CB 0.558 33.074 32.600 -0.139 0.000 1.319 159 M HN -0.386 nan 8.290 nan 0.000 0.490 160 V N 3.340 123.096 119.914 -0.263 0.000 2.461 160 V HA 0.193 4.314 4.120 0.001 0.000 0.275 160 V C -0.103 175.893 176.094 -0.164 0.000 1.047 160 V CA -0.404 61.695 62.300 -0.334 0.000 0.955 160 V CB 0.965 32.437 31.823 -0.585 0.000 0.988 160 V HN 0.249 nan 8.190 nan 0.000 0.471 161 E N 2.913 123.058 120.200 -0.093 0.000 2.242 161 E HA 0.628 4.979 4.350 0.001 0.000 0.275 161 E C 0.649 177.250 176.600 0.001 0.000 1.002 161 E CA 0.690 57.069 56.400 -0.035 0.000 0.841 161 E CB 1.781 31.473 29.700 -0.012 0.000 1.109 161 E HN 0.952 nan 8.360 nan 0.000 0.394 162 G N 2.830 111.632 108.800 0.004 0.000 2.542 162 G HA2 -0.284 3.677 3.960 0.001 0.000 0.235 162 G HA3 -0.284 3.677 3.960 0.001 0.000 0.235 162 G C -0.565 174.352 174.900 0.028 0.000 1.286 162 G CA -0.549 44.567 45.100 0.025 0.000 0.904 162 G HN 0.494 nan 8.290 nan 0.000 0.577 163 R N -0.074 120.461 120.500 0.058 0.000 2.196 163 R HA 0.458 4.798 4.340 0.001 0.000 0.340 163 R C -0.188 176.172 176.300 0.099 0.000 1.043 163 R CA -0.619 55.517 56.100 0.060 0.000 0.883 163 R CB 1.013 31.351 30.300 0.063 0.000 1.078 163 R HN 0.506 nan 8.270 nan 0.000 0.462 164 L N 3.720 124.981 121.223 0.063 0.000 2.276 164 L HA 0.313 4.654 4.340 0.001 0.000 0.286 164 L C -0.177 176.747 176.870 0.090 0.000 1.061 164 L CA -0.042 54.847 54.840 0.082 0.000 0.807 164 L CB 0.853 42.906 42.059 -0.010 0.000 1.177 164 L HN 0.470 nan 8.230 nan 0.000 0.429 165 R N 4.328 124.906 120.500 0.131 0.000 2.338 165 R HA 0.690 5.031 4.340 0.001 0.000 0.317 165 R C -1.729 174.648 176.300 0.128 0.000 0.968 165 R CA -0.640 55.557 56.100 0.162 0.000 0.849 165 R CB 1.327 31.769 30.300 0.236 0.000 1.128 165 R HN 0.573 nan 8.270 nan 0.000 0.448 166 V N 5.370 125.367 119.914 0.138 0.000 2.417 166 V HA 0.406 4.527 4.120 0.001 0.000 0.291 166 V C -0.599 175.603 176.094 0.181 0.000 1.024 166 V CA -0.720 61.638 62.300 0.095 0.000 0.861 166 V CB 1.806 33.651 31.823 0.035 0.000 0.985 166 V HN 0.524 nan 8.190 nan 0.000 0.436 167 V N 3.703 123.687 119.914 0.117 0.000 2.483 167 V HA 0.429 4.550 4.120 0.001 0.000 0.297 167 V C 0.046 176.179 176.094 0.065 0.000 1.027 167 V CA -0.349 62.048 62.300 0.162 0.000 0.855 167 V CB 2.183 34.060 31.823 0.089 0.000 0.995 167 V HN 0.910 nan 8.190 nan 0.000 0.424 168 T N 6.776 121.387 114.554 0.095 0.000 2.770 168 T HA 0.549 4.900 4.350 0.001 0.000 0.297 168 T C -0.179 174.565 174.700 0.073 0.000 0.997 168 T CA -0.224 61.903 62.100 0.044 0.000 0.949 168 T CB 0.412 69.299 68.868 0.031 0.000 0.941 168 T HN 0.344 nan 8.240 nan 0.000 0.457 169 L N 3.333 124.586 121.223 0.049 0.000 2.281 169 L HA 0.572 4.913 4.340 0.001 0.000 0.285 169 L C 0.812 177.738 176.870 0.093 0.000 1.074 169 L CA -0.295 54.601 54.840 0.094 0.000 0.817 169 L CB 1.137 43.252 42.059 0.094 0.000 1.168 169 L HN 0.585 nan 8.230 nan 0.000 0.434 170 T N -0.651 113.973 114.554 0.116 0.000 2.669 170 T HA 0.228 4.579 4.350 0.001 0.000 0.283 170 T C -0.317 174.455 174.700 0.120 0.000 1.019 170 T CA -0.447 61.714 62.100 0.102 0.000 1.039 170 T CB 1.427 70.338 68.868 0.072 0.000 1.374 170 T HN 0.723 nan 8.240 nan 0.000 0.523 171 D N 0.653 121.110 120.400 0.094 0.000 2.358 171 D HA 0.232 4.872 4.640 0.001 0.000 0.224 171 D C 0.558 176.904 176.300 0.076 0.000 1.123 171 D CA -0.101 53.954 54.000 0.092 0.000 0.833 171 D CB -0.479 40.367 40.800 0.076 0.000 0.946 171 D HN 0.401 nan 8.370 nan 0.000 0.505 172 V N -4.134 115.826 119.914 0.077 0.000 3.102 172 V HA 0.439 4.560 4.120 0.001 0.000 0.312 172 V C 0.142 176.288 176.094 0.085 0.000 1.135 172 V CA -0.906 61.436 62.300 0.069 0.000 1.022 172 V CB 2.213 34.067 31.823 0.052 0.000 1.056 172 V HN -0.273 nan 8.190 nan 0.000 0.436 173 D N 1.006 121.456 120.400 0.082 0.000 2.349 173 D HA 0.411 5.052 4.640 0.001 0.000 0.224 173 D C 0.768 177.135 176.300 0.112 0.000 1.029 173 D CA 1.768 55.828 54.000 0.101 0.000 0.879 173 D CB 0.924 41.779 40.800 0.092 0.000 0.906 173 D HN 1.163 nan 8.370 nan 0.000 0.528 174 G N -0.048 108.805 108.800 0.090 0.000 2.350 174 G HA2 0.091 4.052 3.960 0.001 0.000 0.276 174 G HA3 0.091 4.052 3.960 0.001 0.000 0.276 174 G C -1.367 173.561 174.900 0.047 0.000 1.313 174 G CA -0.979 44.170 45.100 0.082 0.000 0.903 174 G HN 0.048 nan 8.290 nan 0.000 0.490 175 I N 1.204 121.790 120.570 0.026 0.000 2.396 175 I HA 0.342 4.513 4.170 0.001 0.000 0.289 175 I C 0.452 176.580 176.117 0.018 0.000 1.056 175 I CA -0.543 60.761 61.300 0.005 0.000 1.365 175 I CB 1.286 39.269 38.000 -0.029 0.000 1.407 175 I HN 0.199 nan 8.210 nan 0.000 0.509 176 V N 5.749 125.675 119.914 0.020 0.000 2.546 176 V HA 0.319 4.440 4.120 0.001 0.000 0.284 176 V C 0.348 176.459 176.094 0.027 0.000 1.050 176 V CA -0.034 62.281 62.300 0.026 0.000 0.981 176 V CB 1.524 33.361 31.823 0.024 0.000 0.990 176 V HN 0.801 nan 8.190 nan 0.000 0.474 177 T N 2.223 116.797 114.554 0.032 0.000 2.901 177 T HA 0.580 4.931 4.350 0.001 0.000 0.293 177 T C -0.105 174.618 174.700 0.039 0.000 1.084 177 T CA 0.318 62.441 62.100 0.039 0.000 1.008 177 T CB 1.543 70.434 68.868 0.038 0.000 1.170 177 T HN 0.887 nan 8.240 nan 0.000 0.509 183 D N 0.327 120.740 120.400 0.022 0.000 2.443 183 D HA 0.512 5.153 4.640 0.001 0.000 0.239 183 D C 0.295 176.611 176.300 0.027 0.000 1.136 183 D CA 0.964 54.979 54.000 0.025 0.000 0.879 183 D CB 1.501 42.314 40.800 0.021 0.000 1.195 183 D HN 0.458 nan 8.370 nan 0.000 0.443 184 T N 1.044 115.617 114.554 0.031 0.000 2.853 184 T HA 0.391 4.742 4.350 0.001 0.000 0.311 184 T C -1.021 173.702 174.700 0.038 0.000 1.307 184 T CA -0.826 61.295 62.100 0.034 0.000 1.019 184 T CB 0.711 69.599 68.868 0.033 0.000 1.264 184 T HN 0.071 nan 8.240 nan 0.000 0.497 185 I N 3.590 124.187 120.570 0.045 0.000 2.441 185 I HA 0.280 4.450 4.170 0.001 0.000 0.287 185 I C 0.320 176.467 176.117 0.049 0.000 1.049 185 I CA -0.664 60.666 61.300 0.051 0.000 1.381 185 I CB 0.838 38.879 38.000 0.068 0.000 1.409 185 I HN 0.568 nan 8.210 nan 0.000 0.523 186 L N 10.882 132.128 121.223 0.039 0.000 2.485 186 L HA 0.239 4.579 4.340 0.001 0.000 0.279 186 L C -1.497 175.397 176.870 0.039 0.000 1.124 186 L CA -0.862 53.996 54.840 0.030 0.000 0.888 186 L CB 0.302 42.368 42.059 0.012 0.000 1.217 186 L HN 0.343 nan 8.230 nan 0.000 0.464 187 P HA -0.022 nan 4.420 nan 0.000 0.220 187 P C -0.465 176.857 177.300 0.037 0.000 1.152 187 P CA 0.981 64.127 63.100 0.077 0.000 0.812 187 P CB 0.400 32.158 31.700 0.098 0.000 0.792 188 E N -0.564 119.636 120.200 -0.000 0.000 2.292 188 E HA 0.465 4.816 4.350 0.001 0.000 0.272 188 E C -1.167 175.399 176.600 -0.058 0.000 0.881 188 E CA -0.826 55.543 56.400 -0.053 0.000 0.754 188 E CB 3.234 32.908 29.700 -0.043 0.000 1.201 188 E HN -0.258 nan 8.360 nan 0.000 0.425 189 V N 1.931 121.788 119.914 -0.093 0.000 2.531 189 V HA 0.175 4.295 4.120 0.001 0.000 0.301 189 V C -0.577 175.466 176.094 -0.086 0.000 1.034 189 V CA -0.886 61.367 62.300 -0.078 0.000 0.865 189 V CB 2.141 33.907 31.823 -0.094 0.000 0.995 189 V HN 0.542 nan 8.190 nan 0.000 0.424 190 D N 3.604 123.971 120.400 -0.055 0.000 2.347 190 D HA 0.429 5.070 4.640 0.001 0.000 0.235 190 D C 0.926 177.205 176.300 -0.036 0.000 1.149 190 D CA 0.053 54.022 54.000 -0.051 0.000 0.850 190 D CB 2.042 42.822 40.800 -0.034 0.000 1.061 190 D HN 0.613 nan 8.370 nan 0.000 0.487 191 A N 5.163 127.953 122.820 -0.049 0.000 2.125 191 A HA -0.142 4.179 4.320 0.001 0.000 0.219 191 A C 2.010 179.584 177.584 -0.016 0.000 1.156 191 A CA 0.854 52.872 52.037 -0.031 0.000 0.671 191 A CB -0.159 18.811 19.000 -0.050 0.000 0.794 191 A HN 0.632 nan 8.150 nan 0.000 0.459 192 R N -1.014 119.473 120.500 -0.022 0.000 2.148 192 R HA 0.048 4.389 4.340 0.001 0.000 0.223 192 R C 0.114 176.408 176.300 -0.010 0.000 1.088 192 R CA 1.125 57.214 56.100 -0.018 0.000 0.985 192 R CB -0.051 30.236 30.300 -0.021 0.000 0.880 192 R HN 0.324 nan 8.270 nan 0.000 0.451 193 S N 0.060 115.759 115.700 -0.002 0.000 2.592 193 S HA 0.198 4.669 4.470 0.001 0.000 0.151 193 S C -2.473 172.143 174.600 0.028 0.000 1.280 193 S CA -0.903 57.301 58.200 0.006 0.000 1.187 193 S CB 1.190 64.388 63.200 -0.002 0.000 1.471 193 S HN 0.008 nan 8.310 nan 0.000 0.409 194 P HA 0.165 nan 4.420 nan 0.000 0.254 194 P C 1.090 178.513 177.300 0.205 0.000 1.494 194 P CA -0.159 63.010 63.100 0.115 0.000 0.961 194 P CB 0.205 32.005 31.700 0.166 0.000 1.493 195 E N 0.371 120.652 120.200 0.135 0.000 2.160 195 E HA -0.217 4.134 4.350 0.001 0.000 0.195 195 E C 1.196 177.887 176.600 0.152 0.000 0.991 195 E CA 1.164 57.650 56.400 0.143 0.000 0.810 195 E CB -0.641 29.085 29.700 0.043 0.000 0.742 195 E HN 0.223 nan 8.360 nan 0.000 0.466 196 Q N 0.588 120.444 119.800 0.093 0.000 2.224 196 Q HA 0.056 4.396 4.340 0.001 0.000 0.203 196 Q C 2.166 178.207 176.000 0.068 0.000 0.970 196 Q CA 1.500 57.345 55.803 0.071 0.000 0.865 196 Q CB -0.382 28.381 28.738 0.042 0.000 0.922 196 Q HN 0.487 nan 8.270 nan 0.000 0.445 197 A N -0.358 122.488 122.820 0.043 0.000 1.930 197 A HA -0.149 4.172 4.320 0.001 0.000 0.217 197 A C 1.760 179.296 177.584 -0.080 0.000 1.175 197 A CA 0.890 52.894 52.037 -0.055 0.000 0.627 197 A CB -0.672 18.231 19.000 -0.161 0.000 0.815 197 A HN 0.316 nan 8.150 nan 0.000 0.443 198 Y N -0.096 120.219 120.300 0.024 0.000 2.293 198 Y HA -0.052 4.498 4.550 0.001 0.000 0.291 198 Y C 2.840 178.811 175.900 0.118 0.000 1.137 198 Y CA 0.906 59.044 58.100 0.062 0.000 1.202 198 Y CB -0.329 38.159 38.460 0.047 0.000 0.990 198 Y HN 0.332 nan 8.280 nan 0.000 0.537 199 A N -0.018 122.938 122.820 0.226 0.000 1.930 199 A HA -0.091 4.229 4.320 0.001 0.000 0.217 199 A C 2.413 180.123 177.584 0.210 0.000 1.175 199 A CA 1.543 53.693 52.037 0.189 0.000 0.627 199 A CB -1.106 17.959 19.000 0.109 0.000 0.815 199 A HN 0.388 nan 8.150 nan 0.000 0.443 200 A N -0.096 122.806 122.820 0.136 0.000 1.933 200 A HA -0.031 4.290 4.320 0.001 0.000 0.218 200 A C 2.136 179.789 177.584 0.116 0.000 1.175 200 A CA 1.422 53.524 52.037 0.108 0.000 0.628 200 A CB -0.572 18.459 19.000 0.052 0.000 0.814 200 A HN 0.472 nan 8.150 nan 0.000 0.444 201 L N -2.653 118.637 121.223 0.112 0.000 2.083 201 L HA -0.202 4.139 4.340 0.001 0.000 0.209 201 L C 2.526 179.491 176.870 0.158 0.000 1.083 201 L CA 1.672 56.576 54.840 0.106 0.000 0.752 201 L CB -0.527 41.596 42.059 0.106 0.000 0.899 201 L HN 0.774 nan 8.230 nan 0.000 0.433 202 W N 0.997 122.340 121.300 0.073 0.000 2.358 202 W HA -0.118 4.543 4.660 0.001 0.000 0.303 202 W C 2.262 178.806 176.519 0.042 0.000 1.208 202 W CA 1.570 58.953 57.345 0.064 0.000 1.274 202 W CB -0.277 29.224 29.460 0.070 0.000 1.138 202 W HN 0.047 nan 8.180 nan 0.000 0.515 203 G N -0.904 108.063 108.800 0.278 0.000 2.448 203 G HA2 -0.126 3.834 3.960 0.001 0.000 0.218 203 G HA3 -0.126 3.834 3.960 0.001 0.000 0.218 203 G C 0.575 175.448 174.900 -0.045 0.000 1.135 203 G CA 0.912 46.093 45.100 0.136 0.000 0.784 203 G HN 0.269 nan 8.290 nan 0.000 0.543 204 S N -0.107 115.576 115.700 -0.028 0.000 2.060 204 S HA 0.597 5.067 4.470 0.001 0.000 0.156 204 S C -0.366 174.197 174.600 -0.063 0.000 1.690 204 S CA 0.107 58.281 58.200 -0.043 0.000 1.238 204 S CB 0.620 63.820 63.200 -0.001 0.000 1.150 204 S HN 0.761 nan 8.310 nan 0.000 0.437 205 S N -0.455 115.170 115.700 -0.126 0.000 2.542 205 S HA 0.774 5.244 4.470 0.001 0.000 0.276 205 S C -0.192 174.316 174.600 -0.153 0.000 1.148 205 S CA 0.226 58.358 58.200 -0.113 0.000 0.886 205 S CB 0.566 63.710 63.200 -0.093 0.000 1.109 205 S HN 2.061 nan 8.310 nan 0.000 0.458 212 A N 0.259 123.104 122.820 0.042 0.000 1.929 212 A HA 0.171 4.492 4.320 0.001 0.000 0.216 212 A C 2.160 179.768 177.584 0.040 0.000 1.176 212 A CA 2.116 54.174 52.037 0.034 0.000 0.628 212 A CB -0.182 18.827 19.000 0.016 0.000 0.816 212 A HN 0.570 nan 8.150 nan 0.000 0.444 213 M N -0.930 118.696 119.600 0.043 0.000 2.159 213 M HA -0.131 4.350 4.480 0.001 0.000 0.263 213 M C 1.962 178.279 176.300 0.029 0.000 1.063 213 M CA 1.907 57.221 55.300 0.024 0.000 1.110 213 M CB -0.650 31.958 32.600 0.013 0.000 1.374 213 M HN 0.633 nan 8.290 nan 0.000 0.411 214 H N -1.030 118.035 119.070 -0.008 0.000 2.387 214 H HA -0.101 4.456 4.556 0.001 0.000 0.299 214 H C 1.423 176.769 175.328 0.030 0.000 1.090 214 H CA 2.035 58.098 56.048 0.025 0.000 1.332 214 H CB -0.077 29.739 29.762 0.090 0.000 1.386 214 H HN 0.355 nan 8.280 nan 0.000 0.516 215 T N 1.043 115.700 114.554 0.173 0.000 2.746 215 T HA -0.114 4.237 4.350 0.001 0.000 0.267 215 T C 2.070 176.757 174.700 -0.021 0.000 1.039 215 T CA 1.489 63.635 62.100 0.077 0.000 1.142 215 T CB 0.034 68.923 68.868 0.036 0.000 0.866 215 T HN 0.399 nan 8.240 nan 0.000 0.444 216 K N 0.466 120.846 120.400 -0.032 0.000 2.032 216 K HA -0.055 4.266 4.320 0.001 0.000 0.209 216 K C 2.191 178.735 176.600 -0.093 0.000 1.048 216 K CA 1.023 57.275 56.287 -0.057 0.000 0.927 216 K CB -0.417 32.059 32.500 -0.041 0.000 0.712 216 K HN 0.122 nan 8.250 nan 0.000 0.441 217 L N 1.875 123.007 121.223 -0.152 0.000 2.017 217 L HA -0.197 4.143 4.340 0.001 0.000 0.208 217 L C 1.486 178.263 176.870 -0.155 0.000 1.073 217 L CA 1.968 56.662 54.840 -0.243 0.000 0.745 217 L CB -0.486 41.271 42.059 -0.504 0.000 0.894 217 L HN 0.109 nan 8.230 nan 0.000 0.432 218 D N -0.301 120.032 120.400 -0.111 0.000 2.123 218 D HA -0.160 4.480 4.640 0.001 0.000 0.196 218 D C 2.183 178.470 176.300 -0.022 0.000 0.992 218 D CA 1.584 55.581 54.000 -0.004 0.000 0.833 218 D CB -0.209 40.594 40.800 0.005 0.000 0.954 218 D HN 0.496 nan 8.370 nan 0.000 0.455 219 A N 0.259 123.050 122.820 -0.048 0.000 1.898 219 A HA -0.075 4.245 4.320 0.001 0.000 0.216 219 A C 2.342 179.898 177.584 -0.047 0.000 1.181 219 A CA 0.840 52.847 52.037 -0.050 0.000 0.620 219 A CB -0.617 18.338 19.000 -0.075 0.000 0.819 219 A HN 0.220 nan 8.150 nan 0.000 0.442 220 L N -0.649 120.537 121.223 -0.060 0.000 2.179 220 L HA -0.080 4.261 4.340 0.001 0.000 0.208 220 L C 2.425 179.253 176.870 -0.070 0.000 1.096 220 L CA 0.502 55.301 54.840 -0.068 0.000 0.779 220 L CB -0.495 41.516 42.059 -0.081 0.000 0.922 220 L HN 0.212 nan 8.230 nan 0.000 0.443 221 V N -0.163 119.718 119.914 -0.055 0.000 2.343 221 V HA -0.294 3.827 4.120 0.001 0.000 0.247 221 V C 2.594 178.671 176.094 -0.029 0.000 1.051 221 V CA 2.399 64.680 62.300 -0.032 0.000 1.036 221 V CB -0.724 31.113 31.823 0.024 0.000 0.654 221 V HN 0.467 nan 8.190 nan 0.000 0.451 222 T N -1.091 113.449 114.554 -0.022 0.000 2.684 222 T HA -0.244 4.107 4.350 0.001 0.000 0.267 222 T C 1.951 176.632 174.700 -0.031 0.000 1.036 222 T CA 2.012 64.099 62.100 -0.021 0.000 1.148 222 T CB -0.494 68.366 68.868 -0.013 0.000 0.863 222 T HN 0.553 nan 8.240 nan 0.000 0.436 223 C N 1.505 120.782 119.300 -0.038 0.000 2.446 223 C HA 0.129 4.590 4.460 0.001 0.000 0.277 223 C C 3.233 178.190 174.990 -0.056 0.000 1.275 223 C CA 0.288 59.279 59.018 -0.046 0.000 1.727 223 C CB -1.411 26.301 27.740 -0.046 0.000 2.010 223 C HN 0.657 nan 8.230 nan 0.000 0.486 224 A N 1.431 124.210 122.820 -0.068 0.000 1.969 224 A HA -0.202 4.118 4.320 0.001 0.000 0.218 224 A C 2.155 179.701 177.584 -0.064 0.000 1.169 224 A CA 1.816 53.803 52.037 -0.082 0.000 0.635 224 A CB -0.584 18.351 19.000 -0.108 0.000 0.810 224 A HN 0.757 nan 8.150 nan 0.000 0.445 225 R N -0.359 120.111 120.500 -0.050 0.000 2.189 225 R HA -0.011 4.330 4.340 0.001 0.000 0.223 225 R C 1.265 177.542 176.300 -0.039 0.000 1.092 225 R CA 1.318 57.394 56.100 -0.041 0.000 0.989 225 R CB -0.243 30.037 30.300 -0.032 0.000 0.876 225 R HN 0.361 nan 8.270 nan 0.000 0.457 226 R N -0.012 120.463 120.500 -0.042 0.000 2.480 226 R HA 0.192 4.532 4.340 0.001 0.000 0.277 226 R C 0.298 176.571 176.300 -0.044 0.000 1.008 226 R CA 0.481 56.556 56.100 -0.041 0.000 1.090 226 R CB 0.974 31.248 30.300 -0.042 0.000 1.234 226 R HN 0.603 nan 8.270 nan 0.000 0.549 227 G N 0.353 109.125 108.800 -0.046 0.000 2.194 227 G HA2 -0.292 3.668 3.960 0.001 0.000 0.236 227 G HA3 -0.292 3.668 3.960 0.001 0.000 0.236 227 G C 0.334 175.205 174.900 -0.049 0.000 0.987 227 G CA -0.067 45.006 45.100 -0.044 0.000 0.635 227 G HN 0.510 nan 8.290 nan 0.000 0.520 228 A N 0.146 122.932 122.820 -0.056 0.000 2.386 228 A HA 0.601 4.922 4.320 0.001 0.000 0.248 228 A C 0.413 177.946 177.584 -0.086 0.000 1.082 228 A CA 0.682 52.688 52.037 -0.052 0.000 0.789 228 A CB 0.444 19.415 19.000 -0.048 0.000 1.025 228 A HN 0.587 nan 8.150 nan 0.000 0.490 229 E N 0.712 120.867 120.200 -0.075 0.000 2.081 229 E HA 0.448 4.799 4.350 0.001 0.000 0.276 229 E C -1.325 175.140 176.600 -0.224 0.000 0.950 229 E CA -0.489 55.804 56.400 -0.178 0.000 0.776 229 E CB 0.610 30.265 29.700 -0.074 0.000 1.094 229 E HN 0.673 nan 8.360 nan 0.000 0.402 230 C N 4.499 123.534 119.300 -0.440 0.000 2.493 230 C HA 0.648 5.108 4.460 0.001 0.000 0.326 230 C C -0.877 173.745 174.990 -0.613 0.000 1.200 230 C CA -0.660 58.169 59.018 -0.316 0.000 1.739 230 C CB 0.219 27.848 27.740 -0.186 0.000 2.300 230 C HN 0.682 nan 8.230 nan 0.000 0.500 231 F N 1.490 121.454 119.950 0.023 0.000 2.569 231 F HA 0.635 5.162 4.527 0.001 0.000 0.312 231 F C -0.096 175.743 175.800 0.065 0.000 1.109 231 F CA -0.643 57.400 58.000 0.071 0.000 0.919 231 F CB 0.988 40.116 39.000 0.214 0.000 1.211 231 F HN 0.266 nan 8.300 nan 0.000 0.446 232 I N 5.098 125.803 120.570 0.226 0.000 2.339 232 I HA 0.609 4.779 4.170 0.001 0.000 0.290 232 I C -0.333 175.911 176.117 0.213 0.000 0.994 232 I CA -0.424 60.974 61.300 0.164 0.000 1.191 232 I CB 1.358 39.405 38.000 0.077 0.000 1.343 232 I HN 0.687 nan 8.210 nan 0.000 0.458 233 M N 4.618 124.337 119.600 0.198 0.000 2.924 233 M HA 0.567 5.048 4.480 0.001 0.000 0.271 233 M C -1.098 175.301 176.300 0.165 0.000 1.280 233 M CA -1.044 54.376 55.300 0.200 0.000 0.813 233 M CB 2.113 34.862 32.600 0.248 0.000 1.658 233 M HN 0.316 nan 8.290 nan 0.000 0.467 234 R N 0.610 121.207 120.500 0.161 0.000 2.265 234 R HA 0.582 4.923 4.340 0.001 0.000 0.314 234 R C -0.214 176.202 176.300 0.194 0.000 1.053 234 R CA 0.069 56.263 56.100 0.155 0.000 0.931 234 R CB 1.105 31.482 30.300 0.129 0.000 1.024 234 R HN 0.908 nan 8.270 nan 0.000 0.457 235 G N 1.871 110.812 108.800 0.236 0.000 2.448 235 G HA2 0.235 4.196 3.960 0.001 0.000 0.285 235 G HA3 0.235 4.196 3.960 0.001 0.000 0.285 235 G C -1.163 173.942 174.900 0.342 0.000 1.176 235 G CA -0.267 45.052 45.100 0.365 0.000 0.852 235 G HN 0.681 nan 8.290 nan 0.000 0.530 236 D N 1.060 121.623 120.400 0.272 0.000 2.891 236 D HA 0.374 5.015 4.640 0.001 0.000 0.224 236 D C -1.935 174.090 176.300 -0.458 0.000 1.321 236 D CA -1.411 52.581 54.000 -0.014 0.000 0.929 236 D CB 2.403 43.202 40.800 -0.003 0.000 1.551 236 D HN 0.039 nan 8.370 nan 0.000 0.574 237 P HA -0.035 nan 4.420 nan 0.000 0.216 237 P C 1.248 178.103 177.300 -0.741 0.000 1.157 237 P CA 1.559 63.736 63.100 -1.539 0.000 0.880 237 P CB 0.272 31.476 31.700 -0.827 0.000 0.791 238 G N -1.826 106.735 108.800 -0.398 0.000 2.985 238 G HA2 -0.022 3.939 3.960 0.001 0.000 0.209 238 G HA3 -0.022 3.939 3.960 0.001 0.000 0.209 238 G C 0.432 175.237 174.900 -0.159 0.000 1.165 238 G CA 0.045 45.003 45.100 -0.236 0.000 0.776 238 G HN 0.206 nan 8.290 nan 0.000 0.541 239 S N 1.013 116.630 115.700 -0.139 0.000 2.549 239 S HA 0.124 4.595 4.470 0.001 0.000 0.279 239 S C 0.000 174.602 174.600 0.004 0.000 1.321 239 S CA -0.440 57.740 58.200 -0.034 0.000 1.054 239 S CB 1.182 64.402 63.200 0.034 0.000 0.899 239 S HN 0.380 nan 8.310 nan 0.000 0.497 240 D N 2.004 122.426 120.400 0.037 0.000 2.425 240 D HA 0.046 4.687 4.640 0.001 0.000 0.247 240 D C 0.173 176.546 176.300 0.120 0.000 1.147 240 D CA 0.179 54.213 54.000 0.056 0.000 0.879 240 D CB 0.550 41.390 40.800 0.067 0.000 1.179 240 D HN 0.462 nan 8.370 nan 0.000 0.456 241 L N 3.407 124.634 121.223 0.006 0.000 2.959 241 L HA 0.111 4.452 4.340 0.001 0.000 0.259 241 L C 1.992 178.645 176.870 -0.362 0.000 1.185 241 L CA -0.180 54.538 54.840 -0.204 0.000 0.998 241 L CB 0.146 42.128 42.059 -0.128 0.000 1.337 241 L HN 0.531 nan 8.230 nan 0.000 0.555 242 E N 1.614 121.742 120.200 -0.120 0.000 2.209 242 E HA -0.250 4.101 4.350 0.001 0.000 0.196 242 E C 2.014 178.523 176.600 -0.153 0.000 0.993 242 E CA 1.620 57.961 56.400 -0.099 0.000 0.819 242 E CB -0.028 29.667 29.700 -0.009 0.000 0.745 242 E HN 0.614 nan 8.360 nan 0.000 0.477 243 F N -0.175 119.664 119.950 -0.184 0.000 2.333 243 F HA -0.044 4.483 4.527 0.001 0.000 0.300 243 F C 1.625 177.227 175.800 -0.329 0.000 1.083 243 F CA 0.520 58.334 58.000 -0.309 0.000 1.395 243 F CB -0.434 38.221 39.000 -0.574 0.000 1.056 243 F HN -0.068 nan 8.300 nan 0.000 0.529 244 L N 1.165 121.771 121.223 -1.029 0.000 2.456 244 L HA -0.093 4.248 4.340 0.001 0.000 0.224 244 L C 2.388 179.287 176.870 0.049 0.000 1.148 244 L CA 1.337 55.869 54.840 -0.513 0.000 0.825 244 L CB -1.073 40.666 42.059 -0.532 0.000 0.937 244 L HN 0.482 nan 8.230 nan 0.000 0.450 245 T N -3.338 111.232 114.554 0.026 0.000 3.088 245 T HA 0.266 4.616 4.350 0.001 0.000 0.259 245 T C 0.748 175.514 174.700 0.109 0.000 1.122 245 T CA 0.289 62.411 62.100 0.036 0.000 1.095 245 T CB 0.083 68.840 68.868 -0.185 0.000 0.930 245 T HN 0.197 nan 8.240 nan 0.000 0.508 246 A N 1.972 124.932 122.820 0.234 0.000 2.299 246 A HA 0.768 5.089 4.320 0.001 0.000 0.332 246 A C -2.811 175.010 177.584 0.394 0.000 1.131 246 A CA -2.402 49.802 52.037 0.279 0.000 0.844 246 A CB 0.622 19.799 19.000 0.296 0.000 1.251 246 A HN 0.165 nan 8.150 nan 0.000 0.486 247 P HA 0.032 nan 4.420 nan 0.000 0.266 247 P C 0.444 177.805 177.300 0.101 0.000 1.195 247 P CA 0.026 63.233 63.100 0.178 0.000 0.768 247 P CB 0.187 31.958 31.700 0.118 0.000 0.838 248 F N 3.488 123.277 119.950 -0.267 0.000 2.154 248 F HA -0.251 4.277 4.527 0.001 0.000 0.301 248 F C 2.108 177.623 175.800 -0.475 0.000 1.087 248 F CA 2.396 59.888 58.000 -0.847 0.000 1.274 248 F CB -0.706 37.950 39.000 -0.573 0.000 1.009 248 F HN 0.313 nan 8.300 nan 0.000 0.485 249 S N -1.700 113.875 115.700 -0.209 0.000 2.474 249 S HA -0.111 4.360 4.470 0.001 0.000 0.235 249 S C 1.783 176.302 174.600 -0.134 0.000 0.997 249 S CA 1.174 59.253 58.200 -0.201 0.000 0.949 249 S CB -0.665 62.529 63.200 -0.010 0.000 0.766 249 S HN 0.312 nan 8.310 nan 0.000 0.517 250 S N 0.145 115.832 115.700 -0.023 0.000 2.556 250 S HA 0.255 4.726 4.470 0.001 0.000 0.216 250 S C -0.232 174.483 174.600 0.193 0.000 0.970 250 S CA -0.689 57.565 58.200 0.089 0.000 0.912 250 S CB -0.140 63.143 63.200 0.138 0.000 0.790 250 S HN 0.560 nan 8.310 nan 0.000 0.504 251 W N 3.434 124.644 121.300 -0.150 0.000 2.158 251 W HA 0.303 4.963 4.660 0.001 0.000 0.339 251 W C -2.438 173.919 176.519 -0.271 0.000 1.294 251 W CA -2.718 54.515 57.345 -0.187 0.000 1.231 251 W CB -1.033 28.260 29.460 -0.278 0.000 1.143 251 W HN 0.020 nan 8.180 nan 0.000 0.571 252 P HA 0.067 nan 4.420 nan 0.000 0.268 252 P C 0.437 177.556 177.300 -0.300 0.000 1.208 252 P CA 0.292 63.247 63.100 -0.243 0.000 0.777 252 P CB 0.547 32.003 31.700 -0.407 0.000 0.875 253 A N 2.190 124.917 122.820 -0.156 0.000 2.015 253 A HA -0.207 4.114 4.320 0.001 0.000 0.219 253 A C 1.708 179.224 177.584 -0.113 0.000 1.163 253 A CA 1.809 53.783 52.037 -0.105 0.000 0.646 253 A CB -1.556 17.426 19.000 -0.029 0.000 0.806 253 A HN 0.839 nan 8.150 nan 0.000 0.448 254 H N -1.849 117.168 119.070 -0.088 0.000 2.546 254 H HA 0.285 4.841 4.556 0.001 0.000 0.277 254 H C 0.227 175.499 175.328 -0.094 0.000 1.004 254 H CA 0.560 56.559 56.048 -0.081 0.000 1.231 254 H CB -0.790 28.918 29.762 -0.090 0.000 1.382 254 H HN 0.116 nan 8.280 nan 0.000 0.580 255 V N 2.816 122.412 119.914 -0.530 0.000 2.555 255 V HA 0.159 4.279 4.120 0.001 0.000 0.286 255 V C 0.332 176.404 176.094 -0.038 0.000 1.044 255 V CA -0.356 61.718 62.300 -0.377 0.000 1.026 255 V CB 0.754 32.188 31.823 -0.647 0.000 0.981 255 V HN 0.410 nan 8.190 nan 0.000 0.480 256 R N 3.298 123.833 120.500 0.058 0.000 2.711 256 R HA 0.818 5.159 4.340 0.001 0.000 0.284 256 R C -0.364 176.066 176.300 0.217 0.000 0.968 256 R CA -0.399 55.784 56.100 0.138 0.000 0.924 256 R CB 2.066 32.430 30.300 0.107 0.000 1.162 256 R HN 0.936 nan 8.270 nan 0.000 0.465 257 S N -0.728 115.137 115.700 0.275 0.000 2.615 257 S HA 0.406 4.877 4.470 0.001 0.000 0.268 257 S C -1.007 173.752 174.600 0.265 0.000 1.146 257 S CA -0.827 57.574 58.200 0.335 0.000 0.818 257 S CB 1.801 65.356 63.200 0.592 0.000 1.111 257 S HN 0.308 nan 8.310 nan 0.000 0.465 258 T N 1.845 116.527 114.554 0.213 0.000 2.758 258 T HA 0.544 4.895 4.350 0.001 0.000 0.285 258 T C -0.248 174.475 174.700 0.038 0.000 0.981 258 T CA -0.430 61.732 62.100 0.103 0.000 0.965 258 T CB 0.639 69.530 68.868 0.039 0.000 0.927 258 T HN 0.638 nan 8.240 nan 0.000 0.448 259 R N 3.739 124.179 120.500 -0.100 0.000 2.294 259 R HA 0.596 4.936 4.340 0.001 0.000 0.319 259 R C -1.047 175.009 176.300 -0.406 0.000 0.984 259 R CA -0.581 55.233 56.100 -0.478 0.000 0.861 259 R CB 0.476 30.381 30.300 -0.659 0.000 1.104 259 R HN 0.585 nan 8.270 nan 0.000 0.451 260 I N 4.624 124.915 120.570 -0.465 0.000 2.382 260 I HA 0.319 4.490 4.170 0.001 0.000 0.286 260 I C -0.199 175.733 176.117 -0.307 0.000 1.002 260 I CA -0.342 60.778 61.300 -0.300 0.000 1.135 260 I CB 2.017 39.886 38.000 -0.217 0.000 1.288 260 I HN 0.779 nan 8.210 nan 0.000 0.448 261 T N 0.329 114.743 114.554 -0.234 0.000 2.787 261 T HA 0.582 4.933 4.350 0.001 0.000 0.297 261 T C -0.532 174.093 174.700 -0.125 0.000 1.221 261 T CA -0.692 61.291 62.100 -0.195 0.000 1.006 261 T CB 2.248 70.985 68.868 -0.218 0.000 1.328 261 T HN 0.388 nan 8.240 nan 0.000 0.509 262 T N 0.000 114.496 114.554 -0.096 0.000 3.816 262 T HA 0.000 4.351 4.350 0.001 0.000 0.228 262 T CA 0.000 62.061 62.100 -0.066 0.000 1.349 262 T CB 0.000 68.836 68.868 -0.054 0.000 0.612 262 T HN 0.000 nan 8.240 nan 0.000 0.658