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 2a1s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIIRSNFKS NLHKVYQAIE EADFFAIDGE FSGISDXXXX XXXXXGFDTP DATA SEQUENCE EERYQKLKKH SMDFLLFQFG LCTFKYDYTD SKYITKSFNF YVFPKPFNRS DATA SEQUENCE SPDVKFVCQS SSIDFLASQG FDFNKVFRNG IPYLNQEEER QLREXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXP VTIPEDQKKF IDQVVEKIED LLQSEENKNL DATA SEQUENCE DLEPCTGFQR KLIYQTLSWK YPKGIHVETL ETEKKERYIV ISKVDEEERK DATA SEQUENCE RREQQKHAKE QEELNDAVGF SRVIHAIANS GKLVIGHNML LDVMHTVHQF DATA SEQUENCE YCPLPADLSE FKEMTTCVFP RLLDTKLMAS TQPFKDIINN TSLAELEKRL DATA SEQUENCE KETPFNPPKV ESAEGFPSYX XXXXQLHEAG YDAYITGLCF ISMANYLGSF DATA SEQUENCE LSPPKIHVSA RSKLIEPFFN KLFLMRVMDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.227 176.300 -0.122 0.000 1.140 1 M CA 0.000 55.172 55.300 -0.214 0.000 0.988 1 M CB 0.000 32.472 32.600 -0.213 0.000 1.302 2 E N 1.709 121.861 120.200 -0.081 0.000 2.115 2 E HA 0.614 4.965 4.350 0.001 0.000 0.282 2 E C -1.316 175.299 176.600 0.025 0.000 0.987 2 E CA -0.070 56.331 56.400 0.003 0.000 0.797 2 E CB 1.063 30.769 29.700 0.010 0.000 1.086 2 E HN 0.460 nan 8.360 nan 0.000 0.397 3 I N 5.160 125.762 120.570 0.054 0.000 2.418 3 I HA 0.397 4.568 4.170 0.001 0.000 0.287 3 I C 0.217 176.468 176.117 0.224 0.000 1.008 3 I CA -0.617 60.743 61.300 0.100 0.000 1.104 3 I CB 0.984 38.991 38.000 0.011 0.000 1.264 3 I HN 0.380 nan 8.210 nan 0.000 0.438 4 I N 2.124 122.805 120.570 0.185 0.000 3.239 4 I HA 0.529 4.699 4.170 0.001 0.000 0.314 4 I C 1.243 177.454 176.117 0.157 0.000 1.126 4 I CA -1.059 60.329 61.300 0.147 0.000 0.973 4 I CB 1.688 39.698 38.000 0.016 0.000 1.252 4 I HN 0.546 nan 8.210 nan 0.000 0.463 5 R N 1.570 122.136 120.500 0.111 0.000 2.140 5 R HA -0.183 4.157 4.340 0.001 0.000 0.250 5 R C 1.141 177.533 176.300 0.154 0.000 1.150 5 R CA 2.454 58.626 56.100 0.120 0.000 0.966 5 R CB -0.259 30.099 30.300 0.097 0.000 0.869 5 R HN 0.881 nan 8.270 nan 0.000 0.445 6 S N -0.792 114.972 115.700 0.108 0.000 3.513 6 S HA 0.179 4.649 4.470 0.001 0.000 0.209 6 S C 0.192 174.845 174.600 0.087 0.000 1.446 6 S CA -0.136 58.118 58.200 0.089 0.000 1.150 6 S CB -0.098 63.132 63.200 0.051 0.000 1.266 6 S HN 0.620 nan 8.310 nan 0.000 0.502 7 N N -0.636 118.143 118.700 0.133 0.000 2.395 7 N HA -0.101 4.639 4.740 0.001 0.000 0.334 7 N C 0.366 175.979 175.510 0.172 0.000 1.004 7 N CA 0.145 53.265 53.050 0.117 0.000 1.351 7 N CB -0.684 37.859 38.487 0.093 0.000 2.253 7 N HN 0.331 nan 8.380 nan 0.000 1.053 8 F N 3.041 123.032 119.950 0.067 0.000 2.060 8 F HA 0.196 4.724 4.527 0.001 0.000 0.295 8 F C 2.215 178.040 175.800 0.042 0.000 1.120 8 F CA 1.664 59.715 58.000 0.084 0.000 1.205 8 F CB -0.183 38.885 39.000 0.113 0.000 0.986 8 F HN -0.115 nan 8.300 nan 0.000 0.470 9 K N 0.020 120.426 120.400 0.010 0.000 2.044 9 K HA -0.210 4.110 4.320 0.001 0.000 0.210 9 K C 2.364 178.904 176.600 -0.099 0.000 1.049 9 K CA 1.896 58.116 56.287 -0.112 0.000 0.927 9 K CB -0.587 31.932 32.500 0.032 0.000 0.713 9 K HN 0.426 nan 8.250 nan 0.000 0.443 10 S N 0.938 116.632 115.700 -0.010 0.000 2.419 10 S HA -0.096 4.374 4.470 0.001 0.000 0.233 10 S C 1.506 176.157 174.600 0.086 0.000 1.016 10 S CA 1.114 59.341 58.200 0.046 0.000 0.974 10 S CB -0.106 63.123 63.200 0.048 0.000 0.786 10 S HN 0.225 nan 8.310 nan 0.000 0.492 11 N N 0.531 119.192 118.700 -0.065 0.000 2.299 11 N HA 0.194 4.934 4.740 0.001 0.000 0.187 11 N C 1.239 176.526 175.510 -0.373 0.000 1.099 11 N CA 0.135 53.071 53.050 -0.190 0.000 0.867 11 N CB -0.053 38.377 38.487 -0.096 0.000 0.974 11 N HN 0.279 nan 8.380 nan 0.000 0.477 12 L N 2.442 123.401 121.223 -0.440 0.000 2.081 12 L HA -0.211 4.129 4.340 0.001 0.000 0.212 12 L C 2.554 179.109 176.870 -0.526 0.000 1.080 12 L CA 1.735 56.163 54.840 -0.686 0.000 0.754 12 L CB -0.750 40.843 42.059 -0.776 0.000 0.893 12 L HN 0.389 nan 8.230 nan 0.000 0.433 13 H N -0.820 118.120 119.070 -0.218 0.000 2.353 13 H HA -0.170 4.386 4.556 0.001 0.000 0.300 13 H C 1.857 177.200 175.328 0.024 0.000 1.090 13 H CA 1.703 57.725 56.048 -0.044 0.000 1.327 13 H CB -0.480 29.282 29.762 -0.000 0.000 1.383 13 H HN 0.373 nan 8.280 nan 0.000 0.508 14 K N 0.608 120.548 120.400 -0.767 0.000 2.097 14 K HA -0.043 4.278 4.320 0.001 0.000 0.206 14 K C 2.534 179.136 176.600 0.003 0.000 1.049 14 K CA 1.301 57.447 56.287 -0.234 0.000 0.933 14 K CB 0.133 32.547 32.500 -0.144 0.000 0.717 14 K HN 0.104 nan 8.250 nan 0.000 0.442 15 V N 0.693 120.485 119.914 -0.204 0.000 2.244 15 V HA -0.246 3.875 4.120 0.001 0.000 0.244 15 V C 1.998 178.046 176.094 -0.077 0.000 1.042 15 V CA 1.560 63.670 62.300 -0.316 0.000 1.006 15 V CB -0.693 30.851 31.823 -0.465 0.000 0.641 15 V HN 0.293 nan 8.190 nan 0.000 0.446 16 Y N -0.006 120.224 120.300 -0.116 0.000 2.193 16 Y HA -0.326 4.224 4.550 0.001 0.000 0.285 16 Y C 2.858 178.767 175.900 0.015 0.000 1.166 16 Y CA 1.588 59.654 58.100 -0.058 0.000 1.181 16 Y CB -0.030 38.404 38.460 -0.043 0.000 0.976 16 Y HN 0.313 nan 8.280 nan 0.000 0.520 17 Q N 0.316 120.234 119.800 0.197 0.000 2.123 17 Q HA -0.143 4.198 4.340 0.001 0.000 0.199 17 Q C 2.389 178.492 176.000 0.172 0.000 0.966 17 Q CA 1.013 56.922 55.803 0.176 0.000 0.845 17 Q CB -0.097 28.747 28.738 0.177 0.000 0.907 17 Q HN 0.466 nan 8.270 nan 0.000 0.439 18 A N 0.735 123.665 122.820 0.184 0.000 1.969 18 A HA -0.106 4.214 4.320 0.001 0.000 0.218 18 A C 1.940 179.684 177.584 0.267 0.000 1.169 18 A CA 0.828 52.986 52.037 0.203 0.000 0.635 18 A CB -0.468 18.706 19.000 0.290 0.000 0.810 18 A HN 0.427 nan 8.150 nan 0.000 0.445 19 I N -0.783 119.934 120.570 0.245 0.000 2.252 19 I HA -0.184 3.987 4.170 0.001 0.000 0.245 19 I C 2.619 178.969 176.117 0.388 0.000 1.102 19 I CA 1.429 62.930 61.300 0.335 0.000 1.385 19 I CB -0.186 37.869 38.000 0.092 0.000 1.064 19 I HN 0.405 nan 8.210 nan 0.000 0.414 20 E N 1.216 121.558 120.200 0.236 0.000 2.107 20 E HA -0.186 4.164 4.350 0.001 0.000 0.191 20 E C 1.807 178.506 176.600 0.164 0.000 0.982 20 E CA 1.131 57.639 56.400 0.179 0.000 0.809 20 E CB 0.150 29.926 29.700 0.127 0.000 0.756 20 E HN 0.540 nan 8.360 nan 0.000 0.459 21 E N 0.371 120.668 120.200 0.162 0.000 2.358 21 E HA 0.066 4.417 4.350 0.001 0.000 0.195 21 E C 0.621 177.304 176.600 0.137 0.000 1.010 21 E CA 0.103 56.583 56.400 0.133 0.000 0.856 21 E CB 0.193 29.960 29.700 0.111 0.000 0.795 21 E HN 0.123 nan 8.360 nan 0.000 0.504 22 A N 1.661 124.581 122.820 0.166 0.000 2.425 22 A HA -0.017 4.303 4.320 0.001 0.000 0.242 22 A C 0.345 177.960 177.584 0.051 0.000 1.077 22 A CA -0.179 51.923 52.037 0.107 0.000 0.781 22 A CB 0.320 19.412 19.000 0.152 0.000 1.020 22 A HN -0.031 nan 8.150 nan 0.000 0.494 23 D N -0.293 120.149 120.400 0.071 0.000 2.240 23 D HA 0.210 4.850 4.640 0.001 0.000 0.206 23 D C 0.151 176.540 176.300 0.149 0.000 0.963 23 D CA 1.646 55.752 54.000 0.176 0.000 0.863 23 D CB -0.075 40.961 40.800 0.393 0.000 0.973 23 D HN 0.568 nan 8.370 nan 0.000 0.501 24 F N -1.582 118.302 119.950 -0.110 0.000 2.770 24 F HA 0.552 5.079 4.527 0.001 0.000 0.313 24 F C -1.721 173.886 175.800 -0.321 0.000 1.154 24 F CA -1.885 55.896 58.000 -0.364 0.000 0.923 24 F CB 0.523 39.406 39.000 -0.194 0.000 1.301 24 F HN -0.333 nan 8.300 nan 0.000 0.449 25 F N 1.071 121.223 119.950 0.338 0.000 2.556 25 F HA 0.899 5.427 4.527 0.001 0.000 0.327 25 F C 0.082 176.085 175.800 0.339 0.000 1.059 25 F CA -1.313 56.868 58.000 0.301 0.000 0.953 25 F CB 2.083 41.242 39.000 0.266 0.000 1.227 25 F HN 0.831 nan 8.300 nan 0.000 0.478 26 A N 2.187 125.334 122.820 0.545 0.000 2.356 26 A HA 0.851 5.171 4.320 0.001 0.000 0.310 26 A C -1.074 176.682 177.584 0.287 0.000 1.075 26 A CA -0.599 51.647 52.037 0.348 0.000 0.746 26 A CB 0.793 20.009 19.000 0.360 0.000 1.221 26 A HN 0.709 nan 8.150 nan 0.000 0.443 27 I N -0.856 119.805 120.570 0.151 0.000 2.740 27 I HA 0.928 5.099 4.170 0.001 0.000 0.303 27 I C -0.842 175.211 176.117 -0.107 0.000 1.044 27 I CA -0.712 60.594 61.300 0.010 0.000 1.064 27 I CB 2.354 40.388 38.000 0.057 0.000 1.249 27 I HN 0.443 nan 8.210 nan 0.000 0.433 28 D N 1.965 122.204 120.400 -0.268 0.000 2.927 28 D HA 0.664 5.305 4.640 0.001 0.000 0.219 28 D C -0.602 175.529 176.300 -0.281 0.000 1.248 28 D CA -0.212 53.673 54.000 -0.191 0.000 0.861 28 D CB 2.162 42.913 40.800 -0.081 0.000 1.677 28 D HN 1.023 nan 8.370 nan 0.000 0.511 29 G N 1.500 110.224 108.800 -0.126 0.000 2.488 29 G HA2 0.617 4.577 3.960 0.001 0.000 0.318 29 G HA3 0.617 4.577 3.960 0.001 0.000 0.318 29 G C -0.839 173.928 174.900 -0.221 0.000 1.188 29 G CA -0.449 44.651 45.100 0.001 0.000 0.944 29 G HN 0.332 nan 8.290 nan 0.000 0.495 30 E N -0.020 120.113 120.200 -0.112 0.000 2.260 30 E HA 0.313 4.663 4.350 0.001 0.000 0.266 30 E C -1.043 175.493 176.600 -0.107 0.000 0.887 30 E CA -0.276 55.975 56.400 -0.248 0.000 0.777 30 E CB 1.920 31.666 29.700 0.077 0.000 1.205 30 E HN 0.413 nan 8.360 nan 0.000 0.414 31 F N 0.255 120.079 119.950 -0.211 0.000 2.450 31 F HA 0.208 4.736 4.527 0.001 0.000 0.328 31 F C 1.904 177.321 175.800 -0.639 0.000 1.068 31 F CA -1.026 56.673 58.000 -0.502 0.000 1.007 31 F CB 1.092 39.863 39.000 -0.382 0.000 1.251 31 F HN 0.340 nan 8.300 nan 0.000 0.492 32 S N -0.386 114.992 115.700 -0.537 0.000 2.607 32 S HA 0.472 4.942 4.470 0.001 0.000 0.224 32 S C 0.350 175.000 174.600 0.083 0.000 0.969 32 S CA 0.227 58.347 58.200 -0.133 0.000 0.927 32 S CB -0.650 62.655 63.200 0.174 0.000 0.772 32 S HN 1.094 nan 8.310 nan 0.000 0.533 33 G N -0.339 108.349 108.800 -0.187 0.000 2.325 33 G HA2 0.439 4.399 3.960 0.001 0.000 0.297 33 G HA3 0.439 4.399 3.960 0.001 0.000 0.297 33 G C -0.287 174.136 174.900 -0.795 0.000 1.448 33 G CA -0.665 43.998 45.100 -0.729 0.000 0.838 33 G HN 0.171 nan 8.290 nan 0.000 0.579 34 I N -0.373 119.791 120.570 -0.676 0.000 3.939 34 I HA 0.369 4.540 4.170 0.001 0.000 0.313 34 I C 0.803 176.785 176.117 -0.226 0.000 1.274 34 I CA 0.723 61.852 61.300 -0.284 0.000 1.301 34 I CB 1.005 38.966 38.000 -0.065 0.000 1.105 34 I HN 0.488 nan 8.210 nan 0.000 0.427 35 S N 0.472 116.001 115.700 -0.285 0.000 2.675 35 S HA 0.168 4.639 4.470 0.001 0.000 0.297 35 S C -1.807 172.991 174.600 0.330 0.000 1.035 35 S CA -0.952 57.369 58.200 0.202 0.000 0.852 35 S CB 0.791 64.035 63.200 0.074 0.000 1.051 35 S HN 0.303 nan 8.310 nan 0.000 0.451 47 F N 3.046 123.008 119.950 0.020 0.000 2.660 47 F HA 0.370 4.898 4.527 0.001 0.000 0.297 47 F C 0.062 175.869 175.800 0.012 0.000 1.132 47 F CA -0.777 57.233 58.000 0.016 0.000 1.372 47 F CB 0.369 39.377 39.000 0.014 0.000 1.003 47 F HN -0.099 nan 8.300 nan 0.000 0.524 48 D N 0.541 121.020 120.400 0.133 0.000 2.423 48 D HA 0.063 4.703 4.640 0.001 0.000 0.238 48 D C 0.840 177.180 176.300 0.068 0.000 1.142 48 D CA 0.290 54.345 54.000 0.091 0.000 0.884 48 D CB 0.692 41.526 40.800 0.058 0.000 1.199 48 D HN 0.113 nan 8.370 nan 0.000 0.438 49 T N -1.038 113.549 114.554 0.056 0.000 2.868 49 T HA 0.246 4.596 4.350 0.001 0.000 0.292 49 T C -1.813 172.900 174.700 0.021 0.000 1.028 49 T CA -1.554 60.566 62.100 0.033 0.000 1.059 49 T CB 1.195 70.082 68.868 0.031 0.000 0.991 49 T HN 0.006 nan 8.240 nan 0.000 0.531 50 P HA -0.178 nan 4.420 nan 0.000 0.218 50 P C 1.433 178.764 177.300 0.052 0.000 1.152 50 P CA 1.377 64.477 63.100 0.001 0.000 0.857 50 P CB 0.127 31.811 31.700 -0.025 0.000 0.787 51 E N 0.114 120.344 120.200 0.050 0.000 2.033 51 E HA -0.169 4.182 4.350 0.001 0.000 0.189 51 E C 1.929 178.596 176.600 0.113 0.000 0.979 51 E CA 1.322 57.776 56.400 0.090 0.000 0.802 51 E CB -0.813 28.918 29.700 0.052 0.000 0.763 51 E HN 0.183 nan 8.360 nan 0.000 0.449 52 E N -0.233 120.007 120.200 0.067 0.000 2.114 52 E HA -0.289 4.062 4.350 0.001 0.000 0.199 52 E C 2.171 178.796 176.600 0.041 0.000 1.008 52 E CA 1.437 57.867 56.400 0.050 0.000 0.810 52 E CB -0.130 29.598 29.700 0.045 0.000 0.739 52 E HN 0.017 nan 8.360 nan 0.000 0.456 53 R N 0.366 120.895 120.500 0.049 0.000 2.062 53 R HA -0.163 4.177 4.340 0.001 0.000 0.229 53 R C 2.112 178.420 176.300 0.014 0.000 1.128 53 R CA 1.490 57.609 56.100 0.031 0.000 0.960 53 R CB -1.089 29.228 30.300 0.029 0.000 0.855 53 R HN 0.263 nan 8.270 nan 0.000 0.432 54 Y N 1.172 121.429 120.300 -0.072 0.000 2.069 54 Y HA -0.335 4.215 4.550 0.001 0.000 0.278 54 Y C 2.169 177.987 175.900 -0.137 0.000 1.175 54 Y CA 2.548 60.572 58.100 -0.125 0.000 1.134 54 Y CB -0.660 37.735 38.460 -0.108 0.000 0.965 54 Y HN 0.195 nan 8.280 nan 0.000 0.498 55 Q N 0.742 120.444 119.800 -0.164 0.000 2.077 55 Q HA -0.210 4.130 4.340 0.001 0.000 0.206 55 Q C 2.217 178.049 176.000 -0.280 0.000 0.989 55 Q CA 2.410 58.069 55.803 -0.238 0.000 0.853 55 Q CB -0.262 28.438 28.738 -0.064 0.000 0.907 55 Q HN 0.546 nan 8.270 nan 0.000 0.418 56 K N -0.740 119.556 120.400 -0.173 0.000 2.057 56 K HA -0.122 4.199 4.320 0.001 0.000 0.206 56 K C 1.893 178.395 176.600 -0.164 0.000 1.050 56 K CA 0.912 57.114 56.287 -0.141 0.000 0.935 56 K CB -0.186 32.316 32.500 0.004 0.000 0.715 56 K HN 0.118 nan 8.250 nan 0.000 0.439 57 L N 1.890 123.007 121.223 -0.176 0.000 2.042 57 L HA -0.184 4.156 4.340 0.001 0.000 0.210 57 L C 2.321 179.001 176.870 -0.318 0.000 1.076 57 L CA 1.731 56.453 54.840 -0.196 0.000 0.749 57 L CB -0.663 41.268 42.059 -0.214 0.000 0.893 57 L HN 0.130 nan 8.230 nan 0.000 0.432 58 K N -0.305 119.805 120.400 -0.482 0.000 2.097 58 K HA -0.225 4.096 4.320 0.001 0.000 0.205 58 K C 2.218 178.584 176.600 -0.390 0.000 1.050 58 K CA 1.525 57.493 56.287 -0.531 0.000 0.938 58 K CB 0.022 32.114 32.500 -0.680 0.000 0.718 58 K HN 0.235 nan 8.250 nan 0.000 0.442 59 K N -0.992 119.173 120.400 -0.390 0.000 2.137 59 K HA -0.082 4.238 4.320 0.001 0.000 0.202 59 K C 1.242 177.663 176.600 -0.298 0.000 1.052 59 K CA 0.948 56.995 56.287 -0.399 0.000 0.961 59 K CB 0.146 32.300 32.500 -0.577 0.000 0.741 59 K HN 0.241 nan 8.250 nan 0.000 0.452 60 H N -0.795 118.214 119.070 -0.101 0.000 2.586 60 H HA 0.275 4.831 4.556 0.001 0.000 0.273 60 H C 0.832 176.196 175.328 0.060 0.000 0.997 60 H CA 0.209 56.241 56.048 -0.027 0.000 1.177 60 H CB 1.239 31.000 29.762 -0.003 0.000 1.471 60 H HN 0.117 nan 8.280 nan 0.000 0.538 61 S N -0.593 115.160 115.700 0.087 0.000 2.727 61 S HA 0.076 4.547 4.470 0.001 0.000 0.249 61 S C 1.661 176.291 174.600 0.050 0.000 1.079 61 S CA -0.193 58.112 58.200 0.176 0.000 0.912 61 S CB 0.608 63.819 63.200 0.019 0.000 0.861 61 S HN 0.060 nan 8.310 nan 0.000 0.484 62 M N 1.970 121.425 119.600 -0.242 0.000 2.619 62 M HA 0.171 4.652 4.480 0.001 0.000 0.251 62 M C 0.393 176.592 176.300 -0.169 0.000 1.106 62 M CA 0.619 55.665 55.300 -0.423 0.000 1.086 62 M CB -1.003 31.082 32.600 -0.858 0.000 1.465 62 M HN 0.152 nan 8.290 nan 0.000 0.506 63 D N -0.306 120.027 120.400 -0.113 0.000 2.349 63 D HA 0.068 4.708 4.640 0.001 0.000 0.224 63 D C 0.080 176.315 176.300 -0.107 0.000 1.029 63 D CA 0.293 54.232 54.000 -0.102 0.000 0.879 63 D CB 0.151 40.839 40.800 -0.187 0.000 0.906 63 D HN 0.228 nan 8.370 nan 0.000 0.528 64 F N 0.517 120.560 119.950 0.155 0.000 2.371 64 F HA 0.224 4.752 4.527 0.001 0.000 0.329 64 F C 0.618 176.473 175.800 0.092 0.000 1.107 64 F CA -0.987 57.111 58.000 0.163 0.000 1.137 64 F CB 0.820 39.886 39.000 0.110 0.000 1.214 64 F HN -0.262 nan 8.300 nan 0.000 0.536 65 L N 2.674 123.988 121.223 0.151 0.000 2.312 65 L HA 0.359 4.699 4.340 0.001 0.000 0.281 65 L C -0.562 176.132 176.870 -0.293 0.000 1.070 65 L CA -0.366 54.421 54.840 -0.089 0.000 0.805 65 L CB 1.252 43.165 42.059 -0.242 0.000 1.174 65 L HN 0.486 nan 8.230 nan 0.000 0.434 66 L N 5.080 126.171 121.223 -0.220 0.000 2.295 66 L HA 0.219 4.560 4.340 0.001 0.000 0.288 66 L C -0.065 176.922 176.870 0.195 0.000 1.079 66 L CA -0.264 54.575 54.840 -0.002 0.000 0.830 66 L CB -0.011 42.133 42.059 0.142 0.000 1.200 66 L HN 0.707 nan 8.230 nan 0.000 0.438 67 F N 1.966 122.049 119.950 0.223 0.000 2.682 67 F HA 0.391 4.918 4.527 0.001 0.000 0.308 67 F C 0.156 176.077 175.800 0.202 0.000 1.093 67 F CA -0.788 57.345 58.000 0.221 0.000 1.244 67 F CB -0.743 38.386 39.000 0.216 0.000 1.052 67 F HN 0.472 nan 8.300 nan 0.000 0.573 68 Q N 0.705 120.831 119.800 0.543 0.000 2.274 68 Q HA 0.390 4.731 4.340 0.001 0.000 0.268 68 Q C -2.287 173.831 176.000 0.197 0.000 1.015 68 Q CA -0.605 55.316 55.803 0.197 0.000 0.775 68 Q CB 2.184 31.014 28.738 0.153 0.000 1.256 68 Q HN 0.222 nan 8.270 nan 0.000 0.442 69 F N 2.149 122.095 119.950 -0.006 0.000 2.426 69 F HA 0.691 5.219 4.527 0.001 0.000 0.348 69 F C 0.116 176.033 175.800 0.195 0.000 1.124 69 F CA -0.417 57.653 58.000 0.116 0.000 1.008 69 F CB 1.544 40.571 39.000 0.045 0.000 1.139 69 F HN 0.591 nan 8.300 nan 0.000 0.452 70 G N 6.763 115.531 108.800 -0.054 0.000 2.370 70 G HA2 0.532 4.492 3.960 0.001 0.000 0.317 70 G HA3 0.532 4.492 3.960 0.001 0.000 0.317 70 G C -2.115 172.909 174.900 0.206 0.000 1.162 70 G CA -0.501 44.662 45.100 0.105 0.000 0.922 70 G HN 0.634 nan 8.290 nan 0.000 0.454 71 L N 2.953 124.456 121.223 0.467 0.000 2.362 71 L HA 0.770 5.110 4.340 0.001 0.000 0.275 71 L C -0.872 176.287 176.870 0.481 0.000 0.998 71 L CA -0.824 54.337 54.840 0.533 0.000 0.820 71 L CB 1.924 44.399 42.059 0.692 0.000 1.270 71 L HN 0.487 nan 8.230 nan 0.000 0.415 72 C N 3.956 123.499 119.300 0.405 0.000 2.381 72 C HA 0.770 5.230 4.460 0.001 0.000 0.328 72 C C 0.136 175.303 174.990 0.295 0.000 1.190 72 C CA -0.078 59.112 59.018 0.288 0.000 1.369 72 C CB 0.501 28.407 27.740 0.276 0.000 2.029 72 C HN 0.967 nan 8.230 nan 0.000 0.448 73 T N 2.438 117.096 114.554 0.174 0.000 2.882 73 T HA 0.715 5.065 4.350 0.001 0.000 0.287 73 T C -0.815 173.757 174.700 -0.213 0.000 0.992 73 T CA -0.242 61.974 62.100 0.194 0.000 1.076 73 T CB 0.784 69.824 68.868 0.287 0.000 0.961 73 T HN 0.451 nan 8.240 nan 0.000 0.490 74 F N 1.497 121.291 119.950 -0.260 0.000 2.493 74 F HA 0.582 5.109 4.527 0.001 0.000 0.329 74 F C 0.376 176.114 175.800 -0.104 0.000 1.126 74 F CA -0.923 56.894 58.000 -0.305 0.000 0.937 74 F CB 2.298 40.761 39.000 -0.894 0.000 1.146 74 F HN 0.589 nan 8.300 nan 0.000 0.442 75 K N 4.051 124.616 120.400 0.276 0.000 2.545 75 K HA 0.282 4.602 4.320 0.001 0.000 0.252 75 K C -1.805 174.952 176.600 0.262 0.000 0.948 75 K CA -0.688 55.747 56.287 0.246 0.000 0.827 75 K CB 1.300 33.870 32.500 0.117 0.000 1.128 75 K HN 0.631 nan 8.250 nan 0.000 0.429 76 Y N 2.819 123.133 120.300 0.024 0.000 2.359 76 Y HA 0.129 4.679 4.550 0.001 0.000 0.330 76 Y C -0.227 175.524 175.900 -0.249 0.000 1.143 76 Y CA 0.014 57.880 58.100 -0.390 0.000 1.318 76 Y CB 0.941 39.015 38.460 -0.644 0.000 1.234 76 Y HN 0.555 nan 8.280 nan 0.000 0.522 77 D N 5.328 125.180 120.400 -0.913 0.000 2.454 77 D HA 0.044 4.685 4.640 0.001 0.000 0.225 77 D C 0.109 175.826 176.300 -0.972 0.000 1.081 77 D CA -0.110 53.513 54.000 -0.628 0.000 0.864 77 D CB 0.384 40.948 40.800 -0.392 0.000 1.040 77 D HN 0.716 nan 8.370 nan 0.000 0.517 78 Y N 1.431 121.387 120.300 -0.573 0.000 2.274 78 Y HA -0.213 4.338 4.550 0.001 0.000 0.290 78 Y C 2.440 178.187 175.900 -0.256 0.000 1.145 78 Y CA 1.169 59.050 58.100 -0.365 0.000 1.203 78 Y CB 0.112 38.517 38.460 -0.091 0.000 0.984 78 Y HN 0.342 nan 8.280 nan 0.000 0.533 79 T N -0.568 113.942 114.554 -0.075 0.000 2.612 79 T HA -0.165 4.186 4.350 0.001 0.000 0.259 79 T C 1.279 175.917 174.700 -0.103 0.000 1.065 79 T CA 1.601 63.665 62.100 -0.059 0.000 1.167 79 T CB -0.412 68.428 68.868 -0.045 0.000 0.863 79 T HN 0.303 nan 8.240 nan 0.000 0.407 80 D N 0.872 121.182 120.400 -0.150 0.000 2.371 80 D HA 0.068 4.709 4.640 0.001 0.000 0.221 80 D C 0.797 176.990 176.300 -0.179 0.000 0.986 80 D CA 0.359 54.279 54.000 -0.133 0.000 0.899 80 D CB -0.106 40.624 40.800 -0.117 0.000 0.902 80 D HN 0.215 nan 8.370 nan 0.000 0.530 81 S N 0.090 115.602 115.700 -0.314 0.000 3.698 81 S HA -0.204 4.266 4.470 0.001 0.000 0.338 81 S C -0.097 174.335 174.600 -0.280 0.000 1.089 81 S CA 0.988 58.996 58.200 -0.320 0.000 0.991 81 S CB -1.291 61.858 63.200 -0.085 0.000 0.909 81 S HN 0.652 nan 8.310 nan 0.000 0.485 82 K N -0.570 119.549 120.400 -0.468 0.000 2.502 82 K HA 0.613 4.933 4.320 0.001 0.000 0.257 82 K C -0.869 175.622 176.600 -0.181 0.000 0.938 82 K CA -1.078 55.112 56.287 -0.161 0.000 0.819 82 K CB 0.992 33.460 32.500 -0.053 0.000 1.333 82 K HN 0.083 nan 8.250 nan 0.000 0.434 83 Y N 1.543 121.951 120.300 0.180 0.000 2.309 83 Y HA 0.365 4.916 4.550 0.001 0.000 0.327 83 Y C 0.167 176.136 175.900 0.114 0.000 1.172 83 Y CA -0.352 57.896 58.100 0.246 0.000 1.280 83 Y CB 1.073 39.777 38.460 0.405 0.000 1.234 83 Y HN 0.330 nan 8.280 nan 0.000 0.512 84 I N 3.001 123.715 120.570 0.241 0.000 2.465 84 I HA 0.366 4.536 4.170 0.001 0.000 0.291 84 I C -0.671 175.417 176.117 -0.050 0.000 1.014 84 I CA -0.610 60.726 61.300 0.059 0.000 1.093 84 I CB 2.129 40.127 38.000 -0.004 0.000 1.267 84 I HN 0.586 nan 8.210 nan 0.000 0.431 85 T N 2.195 116.652 114.554 -0.162 0.000 2.900 85 T HA 0.624 4.975 4.350 0.001 0.000 0.295 85 T C -0.810 173.659 174.700 -0.385 0.000 1.044 85 T CA -1.045 60.848 62.100 -0.345 0.000 0.995 85 T CB 2.195 70.809 68.868 -0.423 0.000 1.072 85 T HN 0.456 nan 8.240 nan 0.000 0.473 86 K N 1.466 121.601 120.400 -0.441 0.000 2.324 86 K HA 0.736 5.057 4.320 0.001 0.000 0.253 86 K C -0.704 175.643 176.600 -0.422 0.000 0.932 86 K CA -0.790 55.119 56.287 -0.630 0.000 0.799 86 K CB 2.198 34.164 32.500 -0.890 0.000 1.154 86 K HN 0.890 nan 8.250 nan 0.000 0.425 87 S N 1.518 116.904 115.700 -0.524 0.000 2.569 87 S HA 0.764 5.235 4.470 0.001 0.000 0.280 87 S C -1.039 173.188 174.600 -0.622 0.000 1.111 87 S CA -0.867 57.129 58.200 -0.340 0.000 0.887 87 S CB 0.788 63.978 63.200 -0.016 0.000 1.095 87 S HN 0.386 nan 8.310 nan 0.000 0.476 88 F N 0.557 120.517 119.950 0.017 0.000 2.591 88 F HA 0.525 5.053 4.527 0.001 0.000 0.309 88 F C -0.173 175.498 175.800 -0.215 0.000 1.098 88 F CA -0.841 57.045 58.000 -0.189 0.000 0.937 88 F CB 2.165 40.938 39.000 -0.377 0.000 1.250 88 F HN 0.507 nan 8.300 nan 0.000 0.447 89 N N 2.276 120.878 118.700 -0.164 0.000 2.407 89 N HA 0.430 5.171 4.740 0.001 0.000 0.277 89 N C -1.577 173.673 175.510 -0.434 0.000 0.995 89 N CA -0.366 52.529 53.050 -0.260 0.000 0.903 89 N CB 1.533 39.821 38.487 -0.331 0.000 1.218 89 N HN 0.347 nan 8.380 nan 0.000 0.487 90 F N 2.076 121.909 119.950 -0.194 0.000 2.427 90 F HA 0.381 4.909 4.527 0.001 0.000 0.346 90 F C -0.013 175.525 175.800 -0.435 0.000 1.120 90 F CA -0.751 57.080 58.000 -0.282 0.000 1.033 90 F CB 0.813 39.486 39.000 -0.546 0.000 1.126 90 F HN 0.313 nan 8.300 nan 0.000 0.462 91 Y N 2.342 122.631 120.300 -0.018 0.000 2.320 91 Y HA 0.572 5.123 4.550 0.001 0.000 0.334 91 Y C -0.087 175.807 175.900 -0.009 0.000 1.055 91 Y CA -1.191 56.883 58.100 -0.042 0.000 1.143 91 Y CB 1.603 39.980 38.460 -0.138 0.000 1.193 91 Y HN 0.386 nan 8.280 nan 0.000 0.477 92 V N 1.592 121.640 119.914 0.223 0.000 2.623 92 V HA 0.670 4.790 4.120 0.001 0.000 0.304 92 V C -1.592 174.827 176.094 0.541 0.000 1.054 92 V CA -1.009 61.463 62.300 0.286 0.000 0.882 92 V CB 1.717 33.612 31.823 0.120 0.000 1.002 92 V HN 0.563 nan 8.190 nan 0.000 0.424 93 F N 6.900 127.071 119.950 0.368 0.000 2.565 93 F HA 0.954 5.482 4.527 0.001 0.000 0.313 93 F C -2.752 173.195 175.800 0.244 0.000 1.091 93 F CA -2.288 55.917 58.000 0.342 0.000 0.915 93 F CB 3.378 42.542 39.000 0.273 0.000 1.208 93 F HN 0.465 nan 8.300 nan 0.000 0.453 94 P HA 0.381 nan 4.420 nan 0.000 0.290 94 P C -1.426 175.552 177.300 -0.536 0.000 1.276 94 P CA -0.299 62.426 63.100 -0.625 0.000 0.808 94 P CB 2.037 33.337 31.700 -0.667 0.000 0.966 95 K N 1.647 121.890 120.400 -0.262 0.000 2.644 95 K HA 0.224 4.544 4.320 0.001 0.000 0.156 95 K C -1.817 174.694 176.600 -0.149 0.000 1.957 95 K CA -0.259 55.950 56.287 -0.130 0.000 1.331 95 K CB -1.358 31.198 32.500 0.093 0.000 2.145 95 K HN 0.227 nan 8.250 nan 0.000 0.574 96 P HA 0.091 nan 4.420 nan 0.000 0.282 96 P C 0.046 177.226 177.300 -0.200 0.000 1.286 96 P CA 0.161 63.283 63.100 0.037 0.000 0.777 96 P CB -0.094 31.773 31.700 0.278 0.000 1.184 97 F N -3.314 116.643 119.950 0.012 0.000 2.243 97 F HA -0.260 4.268 4.527 0.001 0.000 0.267 97 F C 0.138 175.944 175.800 0.010 0.000 1.052 97 F CA 0.227 58.234 58.000 0.011 0.000 0.999 97 F CB -2.968 36.036 39.000 0.007 0.000 1.310 97 F HN 0.589 nan 8.300 nan 0.000 0.787 98 N N 1.160 119.887 118.700 0.045 0.000 5.486 98 N HA -0.306 4.434 4.740 0.001 0.000 0.336 98 N C 1.198 176.676 175.510 -0.054 0.000 0.913 98 N CA 1.138 54.198 53.050 0.016 0.000 1.317 98 N CB -0.094 38.438 38.487 0.076 0.000 0.763 98 N HN 0.775 nan 8.380 nan 0.000 0.559 99 R N -0.227 120.261 120.500 -0.019 0.000 2.148 99 R HA 0.013 4.353 4.340 0.001 0.000 0.223 99 R C 1.624 177.902 176.300 -0.037 0.000 1.088 99 R CA 1.221 57.301 56.100 -0.033 0.000 0.985 99 R CB -0.123 30.172 30.300 -0.009 0.000 0.880 99 R HN 0.311 nan 8.270 nan 0.000 0.451 100 S N 0.352 116.051 115.700 -0.001 0.000 2.595 100 S HA -0.004 4.467 4.470 0.001 0.000 0.235 100 S C 0.710 175.309 174.600 -0.002 0.000 0.974 100 S CA 0.241 58.454 58.200 0.022 0.000 0.942 100 S CB 0.077 63.322 63.200 0.075 0.000 0.766 100 S HN 0.132 nan 8.310 nan 0.000 0.536 101 S N 2.268 117.889 115.700 -0.132 0.000 2.586 101 S HA 0.396 4.867 4.470 0.001 0.000 0.274 101 S C -2.474 171.987 174.600 -0.232 0.000 1.281 101 S CA -1.627 56.380 58.200 -0.322 0.000 1.035 101 S CB 0.499 63.079 63.200 -1.033 0.000 0.962 101 S HN 0.112 nan 8.310 nan 0.000 0.512 102 P HA 0.205 nan 4.420 nan 0.000 0.271 102 P C -1.212 175.998 177.300 -0.149 0.000 1.216 102 P CA -0.263 62.766 63.100 -0.118 0.000 0.771 102 P CB 0.426 32.085 31.700 -0.069 0.000 0.864 103 D N 2.946 123.285 120.400 -0.101 0.000 2.456 103 D HA 0.155 4.795 4.640 0.001 0.000 0.219 103 D C -0.226 176.047 176.300 -0.047 0.000 1.126 103 D CA -0.478 53.472 54.000 -0.083 0.000 0.890 103 D CB 0.296 41.061 40.800 -0.058 0.000 1.025 103 D HN -0.038 nan 8.370 nan 0.000 0.511 104 V N 3.972 123.859 119.914 -0.045 0.000 2.655 104 V HA 0.089 4.210 4.120 0.001 0.000 0.300 104 V C 0.567 176.715 176.094 0.091 0.000 1.044 104 V CA 0.002 62.316 62.300 0.024 0.000 1.095 104 V CB 0.550 32.388 31.823 0.026 0.000 0.952 104 V HN 0.337 nan 8.190 nan 0.000 0.485 105 K N 5.468 125.910 120.400 0.070 0.000 2.307 105 K HA 0.654 4.975 4.320 0.001 0.000 0.263 105 K C -0.621 176.013 176.600 0.058 0.000 0.973 105 K CA -0.140 56.141 56.287 -0.011 0.000 0.846 105 K CB 1.291 33.755 32.500 -0.060 0.000 1.100 105 K HN 0.577 nan 8.250 nan 0.000 0.438 106 F N -0.437 119.530 119.950 0.028 0.000 2.618 106 F HA 0.815 5.342 4.527 0.001 0.000 0.332 106 F C -0.590 175.202 175.800 -0.014 0.000 1.061 106 F CA -1.502 56.510 58.000 0.019 0.000 0.974 106 F CB 0.684 39.756 39.000 0.120 0.000 1.310 106 F HN 0.061 nan 8.300 nan 0.000 0.491 107 V N 0.201 120.137 119.914 0.037 0.000 2.850 107 V HA 0.567 4.687 4.120 0.001 0.000 0.315 107 V C -0.643 175.659 176.094 0.347 0.000 1.064 107 V CA -0.756 61.476 62.300 -0.114 0.000 0.979 107 V CB 1.658 33.086 31.823 -0.660 0.000 1.039 107 V HN 1.055 nan 8.190 nan 0.000 0.452 108 C N 1.964 121.500 119.300 0.394 0.000 2.547 108 C HA 0.526 4.986 4.460 0.001 0.000 0.313 108 C C -0.211 175.056 174.990 0.461 0.000 1.191 108 C CA -0.700 58.627 59.018 0.516 0.000 1.474 108 C CB 1.424 29.375 27.740 0.352 0.000 2.081 108 C HN 0.928 nan 8.230 nan 0.000 0.476 109 Q N 1.416 121.417 119.800 0.335 0.000 2.314 109 Q HA 0.257 4.598 4.340 0.001 0.000 0.259 109 Q C 0.759 176.831 176.000 0.120 0.000 0.951 109 Q CA -0.137 55.768 55.803 0.170 0.000 0.909 109 Q CB 1.314 30.032 28.738 -0.032 0.000 1.236 109 Q HN 0.888 nan 8.270 nan 0.000 0.444 110 S N 1.171 116.932 115.700 0.101 0.000 2.387 110 S HA -0.213 4.257 4.470 0.001 0.000 0.230 110 S C 1.738 176.383 174.600 0.075 0.000 1.035 110 S CA 1.784 60.030 58.200 0.077 0.000 1.014 110 S CB -0.089 63.146 63.200 0.057 0.000 0.836 110 S HN 0.839 nan 8.310 nan 0.000 0.466 111 S N 1.204 116.939 115.700 0.059 0.000 2.406 111 S HA 0.003 4.474 4.470 0.001 0.000 0.228 111 S C 1.899 176.551 174.600 0.087 0.000 1.020 111 S CA 1.122 59.357 58.200 0.057 0.000 0.965 111 S CB -0.423 62.788 63.200 0.018 0.000 0.798 111 S HN 0.367 nan 8.310 nan 0.000 0.488 112 S N 1.723 117.464 115.700 0.069 0.000 2.395 112 S HA 0.241 4.711 4.470 0.001 0.000 0.225 112 S C 1.770 176.483 174.600 0.189 0.000 1.027 112 S CA 0.878 59.135 58.200 0.095 0.000 0.965 112 S CB -0.415 62.792 63.200 0.012 0.000 0.812 112 S HN 0.466 nan 8.310 nan 0.000 0.482 113 I N 1.391 122.070 120.570 0.181 0.000 2.315 113 I HA -0.182 3.989 4.170 0.001 0.000 0.248 113 I C 2.230 178.471 176.117 0.207 0.000 1.117 113 I CA 1.340 62.768 61.300 0.213 0.000 1.404 113 I CB -0.319 37.745 38.000 0.108 0.000 1.071 113 I HN 0.246 nan 8.210 nan 0.000 0.419 114 D N 0.591 121.087 120.400 0.161 0.000 2.123 114 D HA -0.222 4.418 4.640 0.001 0.000 0.200 114 D C 2.002 178.411 176.300 0.182 0.000 0.976 114 D CA 0.989 55.078 54.000 0.148 0.000 0.831 114 D CB -0.059 40.810 40.800 0.115 0.000 0.974 114 D HN 0.198 nan 8.370 nan 0.000 0.469 115 F N 0.878 120.870 119.950 0.069 0.000 2.095 115 F HA -0.130 4.398 4.527 0.001 0.000 0.298 115 F C 1.803 177.649 175.800 0.077 0.000 1.104 115 F CA 1.317 59.348 58.000 0.052 0.000 1.232 115 F CB -0.358 38.647 39.000 0.007 0.000 0.987 115 F HN -0.012 nan 8.300 nan 0.000 0.475 116 L N -0.199 121.028 121.223 0.006 0.000 2.083 116 L HA -0.180 4.160 4.340 0.001 0.000 0.209 116 L C 2.783 179.668 176.870 0.024 0.000 1.083 116 L CA 1.043 55.825 54.840 -0.095 0.000 0.752 116 L CB -1.203 40.758 42.059 -0.162 0.000 0.899 116 L HN 0.249 nan 8.230 nan 0.000 0.433 117 A N 0.086 123.039 122.820 0.223 0.000 1.940 117 A HA -0.236 4.084 4.320 0.001 0.000 0.219 117 A C 2.494 180.120 177.584 0.070 0.000 1.176 117 A CA 1.985 54.181 52.037 0.263 0.000 0.631 117 A CB -0.715 18.447 19.000 0.270 0.000 0.814 117 A HN 0.502 nan 8.150 nan 0.000 0.446 118 S N -1.151 114.527 115.700 -0.037 0.000 2.555 118 S HA -0.069 4.401 4.470 0.001 0.000 0.230 118 S C 1.239 175.756 174.600 -0.137 0.000 0.978 118 S CA 1.067 59.218 58.200 -0.082 0.000 0.934 118 S CB -0.140 63.004 63.200 -0.094 0.000 0.766 118 S HN 0.568 nan 8.310 nan 0.000 0.533 119 Q N 0.128 119.824 119.800 -0.174 0.000 2.179 119 Q HA 0.315 4.655 4.340 0.001 0.000 0.213 119 Q C 1.143 177.110 176.000 -0.055 0.000 0.833 119 Q CA 0.480 56.199 55.803 -0.139 0.000 0.990 119 Q CB 0.588 29.202 28.738 -0.206 0.000 1.132 119 Q HN 0.723 nan 8.270 nan 0.000 0.493 120 G N 1.742 110.528 108.800 -0.023 0.000 2.136 120 G HA2 -0.308 3.652 3.960 0.001 0.000 0.242 120 G HA3 -0.308 3.652 3.960 0.001 0.000 0.242 120 G C -0.142 174.727 174.900 -0.052 0.000 0.989 120 G CA -0.098 44.985 45.100 -0.028 0.000 0.682 120 G HN 0.402 nan 8.290 nan 0.000 0.522 121 F N 1.733 121.548 119.950 -0.224 0.000 2.608 121 F HA 0.392 4.919 4.527 0.001 0.000 0.380 121 F C 0.593 176.094 175.800 -0.497 0.000 1.083 121 F CA 0.143 57.908 58.000 -0.391 0.000 1.266 121 F CB 0.727 39.366 39.000 -0.601 0.000 1.076 121 F HN 0.083 nan 8.300 nan 0.000 0.574 122 D N 6.422 126.323 120.400 -0.831 0.000 2.456 122 D HA 0.077 4.717 4.640 0.001 0.000 0.219 122 D C 0.576 176.447 176.300 -0.715 0.000 1.126 122 D CA -0.138 53.504 54.000 -0.598 0.000 0.890 122 D CB -0.025 40.462 40.800 -0.522 0.000 1.025 122 D HN 0.467 nan 8.370 nan 0.000 0.511 123 F N 1.758 121.632 119.950 -0.127 0.000 2.451 123 F HA -0.067 4.460 4.527 0.001 0.000 0.299 123 F C 2.066 177.740 175.800 -0.211 0.000 1.101 123 F CA 0.233 58.165 58.000 -0.113 0.000 1.436 123 F CB -0.047 39.049 39.000 0.161 0.000 1.074 123 F HN 0.317 nan 8.300 nan 0.000 0.553 124 N N 0.415 119.087 118.700 -0.046 0.000 2.331 124 N HA -0.090 4.650 4.740 0.001 0.000 0.180 124 N C 1.626 176.990 175.510 -0.243 0.000 1.019 124 N CA 0.827 53.830 53.050 -0.079 0.000 0.881 124 N CB -0.159 38.290 38.487 -0.062 0.000 0.972 124 N HN 0.313 nan 8.380 nan 0.000 0.435 125 K N 0.193 120.305 120.400 -0.480 0.000 2.155 125 K HA 0.029 4.349 4.320 0.001 0.000 0.203 125 K C 1.830 178.150 176.600 -0.468 0.000 1.052 125 K CA 0.487 56.376 56.287 -0.664 0.000 0.948 125 K CB 0.241 31.886 32.500 -1.425 0.000 0.728 125 K HN -0.056 nan 8.250 nan 0.000 0.448 126 V N 0.252 119.882 119.914 -0.473 0.000 2.273 126 V HA -0.158 3.962 4.120 0.001 0.000 0.242 126 V C 1.756 177.612 176.094 -0.395 0.000 1.035 126 V CA 1.633 63.692 62.300 -0.403 0.000 1.013 126 V CB -0.379 30.974 31.823 -0.783 0.000 0.652 126 V HN 0.208 nan 8.190 nan 0.000 0.452 127 F N -1.093 118.723 119.950 -0.223 0.000 2.664 127 F HA 0.171 4.698 4.527 0.001 0.000 0.296 127 F C 2.455 178.094 175.800 -0.267 0.000 1.125 127 F CA 0.362 58.096 58.000 -0.444 0.000 1.444 127 F CB 0.148 38.987 39.000 -0.268 0.000 1.114 127 F HN -0.090 nan 8.300 nan 0.000 0.576 128 R N -0.317 120.182 120.500 -0.001 0.000 2.373 128 R HA 0.153 4.493 4.340 0.001 0.000 0.221 128 R C -0.156 176.146 176.300 0.005 0.000 0.893 128 R CA 0.342 56.449 56.100 0.010 0.000 1.049 128 R CB 0.268 30.568 30.300 -0.000 0.000 1.119 128 R HN 0.158 nan 8.270 nan 0.000 0.535 129 N N -0.214 118.476 118.700 -0.016 0.000 2.657 129 N HA 0.074 4.814 4.740 0.001 0.000 0.234 129 N C -1.059 174.462 175.510 0.019 0.000 1.433 129 N CA -0.101 52.952 53.050 0.005 0.000 1.078 129 N CB 0.846 39.312 38.487 -0.036 0.000 1.508 129 N HN 0.095 nan 8.380 nan 0.000 0.547 130 G N 0.504 109.358 108.800 0.090 0.000 2.412 130 G HA2 0.524 4.484 3.960 0.001 0.000 0.318 130 G HA3 0.524 4.484 3.960 0.001 0.000 0.318 130 G C -0.041 174.968 174.900 0.181 0.000 1.146 130 G CA -0.566 44.628 45.100 0.157 0.000 0.882 130 G HN 0.295 nan 8.290 nan 0.000 0.501 131 I N 3.580 124.226 120.570 0.126 0.000 2.517 131 I HA 0.153 4.323 4.170 0.001 0.000 0.285 131 I C -1.451 174.770 176.117 0.172 0.000 1.106 131 I CA -1.402 59.909 61.300 0.018 0.000 1.402 131 I CB 1.241 39.085 38.000 -0.260 0.000 1.399 131 I HN 0.296 nan 8.210 nan 0.000 0.535 132 P HA 0.163 nan 4.420 nan 0.000 0.274 132 P C -1.424 176.062 177.300 0.309 0.000 1.260 132 P CA 0.105 63.321 63.100 0.193 0.000 0.793 132 P CB 0.598 32.375 31.700 0.128 0.000 1.048 133 Y N -3.370 117.027 120.300 0.161 0.000 2.687 133 Y HA 0.691 5.241 4.550 0.001 0.000 0.338 133 Y C -2.109 173.902 175.900 0.184 0.000 1.189 133 Y CA -1.282 56.931 58.100 0.189 0.000 1.097 133 Y CB 0.587 39.263 38.460 0.360 0.000 1.342 133 Y HN 0.134 nan 8.280 nan 0.000 0.461 134 L N 3.421 124.832 121.223 0.313 0.000 2.464 134 L HA 0.444 4.785 4.340 0.001 0.000 0.266 134 L C -1.030 175.978 176.870 0.229 0.000 0.965 134 L CA -1.071 53.887 54.840 0.198 0.000 0.833 134 L CB 2.365 44.479 42.059 0.091 0.000 1.296 134 L HN 0.912 nan 8.230 nan 0.000 0.405 135 N N 1.254 120.057 118.700 0.171 0.000 2.399 135 N HA 0.072 4.812 4.740 0.001 0.000 0.250 135 N C 0.595 176.123 175.510 0.031 0.000 1.272 135 N CA -0.465 52.653 53.050 0.113 0.000 0.928 135 N CB 0.575 39.081 38.487 0.032 0.000 1.158 135 N HN 0.528 nan 8.380 nan 0.000 0.463 136 Q N -0.365 119.399 119.800 -0.060 0.000 2.045 136 Q HA -0.294 4.046 4.340 0.001 0.000 0.215 136 Q C 1.473 177.411 176.000 -0.105 0.000 1.026 136 Q CA 2.111 57.823 55.803 -0.152 0.000 0.885 136 Q CB -0.375 28.137 28.738 -0.377 0.000 0.984 136 Q HN 0.739 nan 8.270 nan 0.000 0.414 137 E N 0.049 120.186 120.200 -0.105 0.000 2.031 137 E HA -0.184 4.166 4.350 0.001 0.000 0.193 137 E C 1.911 178.489 176.600 -0.036 0.000 0.994 137 E CA 1.388 57.746 56.400 -0.069 0.000 0.800 137 E CB -0.119 29.543 29.700 -0.062 0.000 0.752 137 E HN 0.509 nan 8.360 nan 0.000 0.447 138 E N 0.234 120.425 120.200 -0.014 0.000 2.204 138 E HA -0.203 4.148 4.350 0.001 0.000 0.195 138 E C 2.028 178.611 176.600 -0.028 0.000 0.990 138 E CA 0.889 57.300 56.400 0.018 0.000 0.821 138 E CB -0.002 29.741 29.700 0.071 0.000 0.750 138 E HN 0.357 nan 8.360 nan 0.000 0.477 139 E N 1.362 121.539 120.200 -0.038 0.000 2.021 139 E HA -0.172 4.179 4.350 0.001 0.000 0.189 139 E C 2.223 178.781 176.600 -0.070 0.000 0.980 139 E CA 0.409 56.769 56.400 -0.067 0.000 0.803 139 E CB -0.010 29.677 29.700 -0.023 0.000 0.766 139 E HN -0.003 nan 8.360 nan 0.000 0.449 140 R N 0.480 120.946 120.500 -0.057 0.000 2.153 140 R HA -0.293 4.048 4.340 0.001 0.000 0.252 140 R C 2.400 178.674 176.300 -0.043 0.000 1.158 140 R CA 2.335 58.404 56.100 -0.051 0.000 0.975 140 R CB -0.174 30.093 30.300 -0.055 0.000 0.871 140 R HN 0.328 nan 8.270 nan 0.000 0.450 141 Q N -0.208 119.569 119.800 -0.039 0.000 2.033 141 Q HA -0.102 4.238 4.340 0.001 0.000 0.196 141 Q C 1.828 177.808 176.000 -0.033 0.000 0.970 141 Q CA 1.037 56.826 55.803 -0.023 0.000 0.828 141 Q CB -0.038 28.700 28.738 -0.000 0.000 0.895 141 Q HN 0.328 nan 8.270 nan 0.000 0.440 142 L N 0.984 122.160 121.223 -0.077 0.000 2.633 142 L HA -0.018 4.322 4.340 0.001 0.000 0.235 142 L C 0.727 177.535 176.870 -0.104 0.000 1.163 142 L CA 1.090 55.852 54.840 -0.130 0.000 0.859 142 L CB 0.025 41.867 42.059 -0.362 0.000 0.973 142 L HN 0.057 nan 8.230 nan 0.000 0.451 143 R N 0.295 120.753 120.500 -0.070 0.000 2.893 143 R HA 0.289 4.630 4.340 0.001 0.000 0.317 143 R C -0.399 175.888 176.300 -0.021 0.000 1.239 143 R CA 0.068 56.141 56.100 -0.045 0.000 1.128 143 R CB 0.237 30.512 30.300 -0.043 0.000 1.377 143 R HN 0.449 nan 8.270 nan 0.000 0.583 171 V N -2.821 116.772 119.914 -0.535 0.000 2.564 171 V HA 0.593 4.713 4.120 0.001 0.000 0.259 171 V C -0.679 175.211 176.094 -0.339 0.000 0.936 171 V CA -0.202 61.744 62.300 -0.590 0.000 0.867 171 V CB 0.777 31.948 31.823 -1.086 0.000 1.076 171 V HN 0.568 nan 8.190 nan 0.000 0.476 172 T N 5.145 119.579 114.554 -0.201 0.000 2.963 172 T HA 0.594 4.945 4.350 0.001 0.000 0.343 172 T C -0.073 174.578 174.700 -0.081 0.000 1.146 172 T CA -0.038 61.992 62.100 -0.116 0.000 1.016 172 T CB 0.957 69.784 68.868 -0.068 0.000 1.046 172 T HN 0.554 nan 8.240 nan 0.000 0.496 173 I N 6.064 126.582 120.570 -0.086 0.000 2.312 173 I HA 0.261 4.431 4.170 0.001 0.000 0.291 173 I C -1.759 174.349 176.117 -0.015 0.000 1.031 173 I CA -2.436 58.828 61.300 -0.061 0.000 1.293 173 I CB 1.297 39.249 38.000 -0.080 0.000 1.403 173 I HN 0.272 nan 8.210 nan 0.000 0.484 174 P HA 0.026 nan 4.420 nan 0.000 0.269 174 P C 0.373 177.695 177.300 0.036 0.000 1.209 174 P CA -0.085 63.044 63.100 0.050 0.000 0.776 174 P CB 1.135 32.904 31.700 0.115 0.000 0.876 175 E N 1.873 122.090 120.200 0.027 0.000 2.130 175 E HA -0.241 4.110 4.350 0.001 0.000 0.196 175 E C 1.330 177.947 176.600 0.028 0.000 0.998 175 E CA 1.941 58.354 56.400 0.021 0.000 0.806 175 E CB -0.552 29.158 29.700 0.016 0.000 0.738 175 E HN 0.546 nan 8.360 nan 0.000 0.459 176 D N -1.042 119.379 120.400 0.035 0.000 2.378 176 D HA -0.156 4.484 4.640 0.001 0.000 0.222 176 D C 0.845 177.166 176.300 0.036 0.000 0.980 176 D CA 0.564 54.585 54.000 0.034 0.000 0.907 176 D CB 0.131 40.951 40.800 0.033 0.000 0.899 176 D HN 0.219 nan 8.370 nan 0.000 0.527 177 Q N -0.186 119.637 119.800 0.039 0.000 2.164 177 Q HA 0.119 4.459 4.340 0.001 0.000 0.226 177 Q C 1.569 177.619 176.000 0.082 0.000 0.813 177 Q CA -0.075 55.752 55.803 0.039 0.000 0.978 177 Q CB 0.646 29.361 28.738 -0.039 0.000 1.149 177 Q HN 0.108 nan 8.270 nan 0.000 0.489 178 K N 1.738 122.167 120.400 0.049 0.000 2.020 178 K HA -0.138 4.182 4.320 0.001 0.000 0.212 178 K C 1.692 178.320 176.600 0.047 0.000 1.050 178 K CA 1.428 57.735 56.287 0.034 0.000 0.929 178 K CB 0.216 32.727 32.500 0.020 0.000 0.714 178 K HN -0.104 nan 8.250 nan 0.000 0.443 179 K N -0.540 119.897 120.400 0.062 0.000 2.288 179 K HA -0.098 4.222 4.320 0.001 0.000 0.201 179 K C 2.089 178.734 176.600 0.074 0.000 1.048 179 K CA 0.889 57.208 56.287 0.053 0.000 0.956 179 K CB -0.297 32.234 32.500 0.050 0.000 0.746 179 K HN 0.238 nan 8.250 nan 0.000 0.461 180 F N 1.202 121.132 119.950 -0.032 0.000 2.128 180 F HA -0.098 4.429 4.527 0.001 0.000 0.295 180 F C 1.982 177.752 175.800 -0.050 0.000 1.100 180 F CA 0.878 58.855 58.000 -0.039 0.000 1.260 180 F CB -0.094 38.879 39.000 -0.045 0.000 1.009 180 F HN -0.199 nan 8.300 nan 0.000 0.476 181 I N 0.799 121.416 120.570 0.080 0.000 2.394 181 I HA -0.235 3.936 4.170 0.001 0.000 0.251 181 I C 1.711 177.764 176.117 -0.106 0.000 1.136 181 I CA 1.367 62.641 61.300 -0.044 0.000 1.425 181 I CB -0.599 37.408 38.000 0.012 0.000 1.079 181 I HN 0.090 nan 8.210 nan 0.000 0.425 182 D N -0.157 120.204 120.400 -0.064 0.000 2.144 182 D HA -0.173 4.468 4.640 0.001 0.000 0.200 182 D C 2.171 178.425 176.300 -0.077 0.000 0.978 182 D CA 0.976 54.943 54.000 -0.055 0.000 0.833 182 D CB -0.209 40.577 40.800 -0.024 0.000 0.961 182 D HN 0.360 nan 8.370 nan 0.000 0.470 183 Q N -0.165 119.567 119.800 -0.114 0.000 2.291 183 Q HA -0.045 4.295 4.340 0.001 0.000 0.205 183 Q C 1.977 177.870 176.000 -0.178 0.000 0.970 183 Q CA 0.453 56.177 55.803 -0.133 0.000 0.876 183 Q CB 0.297 28.945 28.738 -0.148 0.000 0.935 183 Q HN 0.155 nan 8.270 nan 0.000 0.455 184 V N -0.724 119.042 119.914 -0.247 0.000 2.488 184 V HA -0.143 3.977 4.120 0.001 0.000 0.246 184 V C 1.920 177.956 176.094 -0.097 0.000 1.046 184 V CA 1.010 63.175 62.300 -0.225 0.000 1.053 184 V CB 0.016 31.652 31.823 -0.311 0.000 0.679 184 V HN 0.194 nan 8.190 nan 0.000 0.458 185 V N -0.173 119.697 119.914 -0.073 0.000 2.626 185 V HA -0.203 3.917 4.120 0.001 0.000 0.252 185 V C 2.367 178.504 176.094 0.070 0.000 1.067 185 V CA 1.970 64.272 62.300 0.002 0.000 1.081 185 V CB -0.095 31.706 31.823 -0.036 0.000 0.686 185 V HN 0.636 nan 8.190 nan 0.000 0.468 186 E N -0.358 119.848 120.200 0.009 0.000 2.015 186 E HA -0.224 4.126 4.350 0.001 0.000 0.191 186 E C 2.303 178.905 176.600 0.004 0.000 0.991 186 E CA 1.293 57.698 56.400 0.009 0.000 0.802 186 E CB -0.197 29.492 29.700 -0.018 0.000 0.759 186 E HN 0.498 nan 8.360 nan 0.000 0.447 187 K N 0.396 120.782 120.400 -0.023 0.000 2.173 187 K HA -0.190 4.130 4.320 0.001 0.000 0.207 187 K C 2.091 178.687 176.600 -0.008 0.000 1.046 187 K CA 1.209 57.480 56.287 -0.027 0.000 0.929 187 K CB -0.172 32.296 32.500 -0.053 0.000 0.720 187 K HN 0.182 nan 8.250 nan 0.000 0.453 188 I N -0.131 120.456 120.570 0.028 0.000 2.480 188 I HA -0.163 4.007 4.170 0.001 0.000 0.251 188 I C 2.231 178.330 176.117 -0.030 0.000 1.124 188 I CA 0.773 62.098 61.300 0.041 0.000 1.444 188 I CB -0.087 38.032 38.000 0.198 0.000 1.098 188 I HN 0.059 nan 8.210 nan 0.000 0.428 189 E N 1.244 121.451 120.200 0.011 0.000 2.110 189 E HA -0.224 4.126 4.350 0.001 0.000 0.193 189 E C 1.153 177.723 176.600 -0.050 0.000 0.988 189 E CA 1.233 57.605 56.400 -0.046 0.000 0.804 189 E CB 0.019 29.741 29.700 0.035 0.000 0.745 189 E HN 0.315 nan 8.360 nan 0.000 0.458 190 D N -0.776 119.608 120.400 -0.027 0.000 2.352 190 D HA -0.014 4.627 4.640 0.001 0.000 0.232 190 D C 0.946 177.227 176.300 -0.031 0.000 1.055 190 D CA 0.215 54.199 54.000 -0.026 0.000 0.891 190 D CB 0.457 41.246 40.800 -0.017 0.000 0.897 190 D HN 0.166 nan 8.370 nan 0.000 0.529 191 L N -0.794 120.403 121.223 -0.044 0.000 2.766 191 L HA 0.281 4.621 4.340 0.001 0.000 0.241 191 L C 1.441 178.273 176.870 -0.063 0.000 1.080 191 L CA 0.287 55.100 54.840 -0.043 0.000 0.909 191 L CB 0.140 42.179 42.059 -0.034 0.000 1.277 191 L HN -0.063 nan 8.230 nan 0.000 0.510 192 L N -0.346 120.816 121.223 -0.101 0.000 2.005 192 L HA -0.143 4.197 4.340 0.001 0.000 0.207 192 L C 1.278 178.090 176.870 -0.096 0.000 1.072 192 L CA 1.456 56.215 54.840 -0.135 0.000 0.744 192 L CB 0.103 42.014 42.059 -0.247 0.000 0.895 192 L HN 0.350 nan 8.230 nan 0.000 0.433 193 Q N -0.812 118.939 119.800 -0.081 0.000 2.228 193 Q HA 0.148 4.488 4.340 0.001 0.000 0.211 193 Q C -0.373 175.603 176.000 -0.041 0.000 0.890 193 Q CA -0.134 55.635 55.803 -0.057 0.000 0.953 193 Q CB 0.597 29.305 28.738 -0.051 0.000 1.053 193 Q HN 0.189 nan 8.270 nan 0.000 0.471 194 S N -0.212 115.464 115.700 -0.039 0.000 2.538 194 S HA 0.345 4.815 4.470 0.001 0.000 0.288 194 S C -0.688 173.897 174.600 -0.024 0.000 1.108 194 S CA -0.762 57.421 58.200 -0.028 0.000 0.971 194 S CB 1.127 64.311 63.200 -0.026 0.000 1.041 194 S HN 0.205 nan 8.310 nan 0.000 0.483 195 E N 1.364 121.554 120.200 -0.018 0.000 2.351 195 E HA 0.240 4.591 4.350 0.001 0.000 0.255 195 E C -0.572 176.022 176.600 -0.011 0.000 1.188 195 E CA -0.433 55.958 56.400 -0.014 0.000 0.940 195 E CB 0.257 29.950 29.700 -0.012 0.000 1.094 195 E HN 0.679 nan 8.360 nan 0.000 0.474 196 E N 1.544 121.739 120.200 -0.008 0.000 2.326 196 E HA -0.173 4.177 4.350 0.001 0.000 0.195 196 E C -1.330 175.267 176.600 -0.005 0.000 1.367 196 E CA 0.082 56.479 56.400 -0.005 0.000 0.666 196 E CB -1.550 28.148 29.700 -0.004 0.000 1.147 196 E HN 0.473 nan 8.360 nan 0.000 0.384 197 N N 2.279 120.976 118.700 -0.005 0.000 2.868 197 N HA 0.073 4.814 4.740 0.001 0.000 0.252 197 N C 0.940 176.451 175.510 0.002 0.000 1.130 197 N CA 0.069 53.116 53.050 -0.005 0.000 1.026 197 N CB 1.043 39.524 38.487 -0.009 0.000 1.335 197 N HN 0.332 nan 8.380 nan 0.000 0.516 198 K N 1.714 122.117 120.400 0.006 0.000 2.290 198 K HA 0.063 4.383 4.320 0.001 0.000 0.225 198 K C -0.061 176.551 176.600 0.020 0.000 1.060 198 K CA 0.594 56.888 56.287 0.012 0.000 0.903 198 K CB 0.387 32.895 32.500 0.013 0.000 1.158 198 K HN 0.542 nan 8.250 nan 0.000 0.460 199 N N -1.048 117.665 118.700 0.022 0.000 2.823 199 N HA 0.254 4.995 4.740 0.001 0.000 0.251 199 N C -1.919 173.608 175.510 0.029 0.000 1.392 199 N CA -0.851 52.218 53.050 0.032 0.000 0.864 199 N CB 1.383 39.896 38.487 0.045 0.000 1.481 199 N HN 0.057 nan 8.380 nan 0.000 0.508 200 L N 0.756 121.998 121.223 0.033 0.000 2.406 200 L HA 0.520 4.861 4.340 0.001 0.000 0.270 200 L C -1.618 175.274 176.870 0.037 0.000 0.982 200 L CA -0.616 54.238 54.840 0.023 0.000 0.843 200 L CB 1.225 43.288 42.059 0.006 0.000 1.225 200 L HN 0.716 nan 8.230 nan 0.000 0.412 201 D N 4.994 125.422 120.400 0.047 0.000 2.460 201 D HA 0.387 5.027 4.640 0.001 0.000 0.232 201 D C -0.551 175.718 176.300 -0.053 0.000 1.079 201 D CA -0.154 53.892 54.000 0.076 0.000 0.864 201 D CB 1.569 42.495 40.800 0.211 0.000 1.048 201 D HN 0.219 nan 8.370 nan 0.000 0.523 202 L N 2.363 123.519 121.223 -0.111 0.000 2.410 202 L HA 0.142 4.483 4.340 0.001 0.000 0.273 202 L C 1.119 177.766 176.870 -0.372 0.000 1.152 202 L CA 0.026 54.760 54.840 -0.177 0.000 0.855 202 L CB 0.295 42.285 42.059 -0.116 0.000 1.129 202 L HN 0.274 nan 8.230 nan 0.000 0.463 203 E N 4.267 124.287 120.200 -0.299 0.000 2.436 203 E HA 0.026 4.376 4.350 0.001 0.000 0.262 203 E C -2.049 174.373 176.600 -0.297 0.000 1.063 203 E CA -1.492 54.698 56.400 -0.349 0.000 0.944 203 E CB -0.097 29.523 29.700 -0.133 0.000 0.950 203 E HN 0.385 nan 8.360 nan 0.000 0.444 204 P HA -0.108 nan 4.420 nan 0.000 0.264 204 P C -0.590 176.711 177.300 0.002 0.000 1.179 204 P CA 0.161 63.202 63.100 -0.099 0.000 0.763 204 P CB 0.288 32.001 31.700 0.021 0.000 0.806 205 C N -0.025 119.298 119.300 0.038 0.000 3.108 205 C HA 0.696 5.157 4.460 0.001 0.000 0.321 205 C C 0.267 175.264 174.990 0.011 0.000 1.357 205 C CA -0.619 58.431 59.018 0.053 0.000 1.562 205 C CB 1.250 29.098 27.740 0.181 0.000 2.003 205 C HN 0.483 nan 8.230 nan 0.000 0.460 206 T N 0.553 115.081 114.554 -0.045 0.000 2.913 206 T HA 0.423 4.773 4.350 0.001 0.000 0.297 206 T C 1.489 176.193 174.700 0.007 0.000 1.029 206 T CA 0.916 63.002 62.100 -0.022 0.000 1.104 206 T CB 0.874 69.715 68.868 -0.044 0.000 0.964 206 T HN 1.199 nan 8.240 nan 0.000 0.532 207 G N 2.709 111.527 108.800 0.031 0.000 2.507 207 G HA2 -0.224 3.737 3.960 0.001 0.000 0.221 207 G HA3 -0.224 3.737 3.960 0.001 0.000 0.221 207 G C 1.213 176.160 174.900 0.079 0.000 1.119 207 G CA 0.678 45.800 45.100 0.036 0.000 0.751 207 G HN 0.803 nan 8.290 nan 0.000 0.574 208 F N 0.590 120.500 119.950 -0.067 0.000 2.206 208 F HA 0.003 4.531 4.527 0.001 0.000 0.298 208 F C 2.906 178.669 175.800 -0.061 0.000 1.090 208 F CA 1.390 59.349 58.000 -0.068 0.000 1.323 208 F CB 0.168 39.120 39.000 -0.081 0.000 1.028 208 F HN 0.187 nan 8.300 nan 0.000 0.492 209 Q N 0.081 119.732 119.800 -0.247 0.000 2.020 209 Q HA -0.164 4.177 4.340 0.001 0.000 0.198 209 Q C 2.347 178.301 176.000 -0.077 0.000 0.974 209 Q CA 1.095 56.718 55.803 -0.301 0.000 0.829 209 Q CB -0.411 28.106 28.738 -0.368 0.000 0.894 209 Q HN 0.278 nan 8.270 nan 0.000 0.433 210 R N 1.383 121.883 120.500 -0.000 0.000 2.140 210 R HA -0.247 4.093 4.340 0.001 0.000 0.250 210 R C 2.161 178.474 176.300 0.021 0.000 1.150 210 R CA 1.769 57.904 56.100 0.059 0.000 0.966 210 R CB -0.147 30.165 30.300 0.020 0.000 0.869 210 R HN 0.137 nan 8.270 nan 0.000 0.445 211 K N 0.621 120.987 120.400 -0.056 0.000 1.965 211 K HA -0.163 4.158 4.320 0.001 0.000 0.214 211 K C 2.273 178.852 176.600 -0.035 0.000 1.046 211 K CA 1.679 57.927 56.287 -0.064 0.000 0.944 211 K CB -0.364 32.120 32.500 -0.026 0.000 0.726 211 K HN 0.201 nan 8.250 nan 0.000 0.441 212 L N 1.046 122.172 121.223 -0.161 0.000 2.137 212 L HA -0.247 4.093 4.340 0.001 0.000 0.213 212 L C 2.469 179.310 176.870 -0.048 0.000 1.085 212 L CA 1.156 55.894 54.840 -0.170 0.000 0.760 212 L CB -0.397 41.458 42.059 -0.341 0.000 0.893 212 L HN 0.329 nan 8.230 nan 0.000 0.434 213 I N -1.949 118.643 120.570 0.037 0.000 2.133 213 I HA -0.306 3.864 4.170 0.001 0.000 0.238 213 I C 2.406 178.558 176.117 0.058 0.000 1.074 213 I CA 1.317 62.648 61.300 0.051 0.000 1.342 213 I CB -0.421 37.638 38.000 0.098 0.000 1.053 213 I HN 0.038 nan 8.210 nan 0.000 0.404 214 Y N 0.861 121.135 120.300 -0.043 0.000 2.102 214 Y HA -0.364 4.186 4.550 0.001 0.000 0.280 214 Y C 2.775 178.652 175.900 -0.038 0.000 1.178 214 Y CA 2.073 60.153 58.100 -0.033 0.000 1.146 214 Y CB -0.628 37.819 38.460 -0.022 0.000 0.968 214 Y HN 0.248 nan 8.280 nan 0.000 0.504 215 Q N -1.153 118.718 119.800 0.119 0.000 2.291 215 Q HA -0.140 4.200 4.340 0.001 0.000 0.205 215 Q C 1.813 177.787 176.000 -0.043 0.000 0.970 215 Q CA 1.624 57.444 55.803 0.029 0.000 0.876 215 Q CB 0.010 28.738 28.738 -0.016 0.000 0.935 215 Q HN 0.399 nan 8.270 nan 0.000 0.455 216 T N 0.238 114.752 114.554 -0.066 0.000 2.939 216 T HA 0.084 4.435 4.350 0.001 0.000 0.254 216 T C 1.501 176.146 174.700 -0.091 0.000 1.041 216 T CA 0.325 62.355 62.100 -0.117 0.000 1.142 216 T CB 0.061 68.847 68.868 -0.135 0.000 0.874 216 T HN 0.242 nan 8.240 nan 0.000 0.452 217 L N 1.652 122.809 121.223 -0.110 0.000 2.450 217 L HA -0.053 4.288 4.340 0.001 0.000 0.224 217 L C 2.666 179.529 176.870 -0.013 0.000 1.149 217 L CA 0.628 55.390 54.840 -0.131 0.000 0.816 217 L CB -0.722 41.264 42.059 -0.122 0.000 0.932 217 L HN 0.307 nan 8.230 nan 0.000 0.449 218 S N -0.280 115.449 115.700 0.048 0.000 2.368 218 S HA -0.179 4.292 4.470 0.001 0.000 0.225 218 S C 1.668 176.403 174.600 0.225 0.000 1.030 218 S CA 1.027 59.303 58.200 0.127 0.000 0.999 218 S CB -0.160 63.127 63.200 0.146 0.000 0.844 218 S HN 0.473 nan 8.310 nan 0.000 0.459 219 W N 1.801 123.069 121.300 -0.054 0.000 2.474 219 W HA 0.272 4.932 4.660 0.001 0.000 0.319 219 W C 2.613 179.090 176.519 -0.069 0.000 1.165 219 W CA 0.553 57.867 57.345 -0.051 0.000 1.356 219 W CB -0.824 28.601 29.460 -0.057 0.000 1.172 219 W HN 0.168 nan 8.180 nan 0.000 0.478 220 K N -0.233 120.225 120.400 0.096 0.000 1.987 220 K HA -0.157 4.163 4.320 0.001 0.000 0.216 220 K C 0.650 177.283 176.600 0.055 0.000 1.051 220 K CA 1.613 57.833 56.287 -0.112 0.000 0.942 220 K CB -1.300 30.816 32.500 -0.640 0.000 0.722 220 K HN 0.294 nan 8.250 nan 0.000 0.444 221 Y N 0.947 121.276 120.300 0.049 0.000 2.635 221 Y HA 0.180 4.731 4.550 0.001 0.000 0.373 221 Y C -1.556 174.355 175.900 0.019 0.000 1.000 221 Y CA -2.016 56.096 58.100 0.020 0.000 1.219 221 Y CB 0.728 39.191 38.460 0.004 0.000 1.294 221 Y HN 0.128 nan 8.280 nan 0.000 0.612 222 P HA -0.163 nan 4.420 nan 0.000 0.220 222 P C -0.026 177.320 177.300 0.077 0.000 1.148 222 P CA 1.425 64.578 63.100 0.088 0.000 0.803 222 P CB 0.361 32.093 31.700 0.054 0.000 0.782 223 K N -3.309 117.137 120.400 0.076 0.000 2.331 223 K HA 0.583 4.904 4.320 0.001 0.000 0.238 223 K C 0.821 177.453 176.600 0.053 0.000 1.058 223 K CA -0.329 55.991 56.287 0.056 0.000 0.871 223 K CB 0.992 33.511 32.500 0.033 0.000 1.292 223 K HN -0.057 nan 8.250 nan 0.000 0.470 224 G N 0.037 108.855 108.800 0.030 0.000 2.363 224 G HA2 -0.271 3.689 3.960 0.001 0.000 0.238 224 G HA3 -0.271 3.689 3.960 0.001 0.000 0.238 224 G C 0.097 175.008 174.900 0.017 0.000 1.062 224 G CA 0.474 45.577 45.100 0.006 0.000 0.629 224 G HN 0.865 nan 8.290 nan 0.000 0.514 225 I N -2.501 118.100 120.570 0.052 0.000 2.740 225 I HA 0.831 5.001 4.170 0.001 0.000 0.303 225 I C -0.398 175.786 176.117 0.113 0.000 1.044 225 I CA -1.621 59.719 61.300 0.068 0.000 1.064 225 I CB 2.105 40.150 38.000 0.075 0.000 1.249 225 I HN 0.101 nan 8.210 nan 0.000 0.433 226 H N 4.840 123.907 119.070 -0.006 0.000 2.718 226 H HA 0.549 5.105 4.556 0.001 0.000 0.295 226 H C -0.930 174.373 175.328 -0.041 0.000 1.051 226 H CA -0.838 55.202 56.048 -0.012 0.000 1.260 226 H CB 1.096 30.860 29.762 0.002 0.000 1.403 226 H HN 0.676 nan 8.280 nan 0.000 0.488 227 V N 3.284 122.965 119.914 -0.389 0.000 2.614 227 V HA 0.468 4.588 4.120 0.001 0.000 0.291 227 V C -0.230 175.524 176.094 -0.567 0.000 1.049 227 V CA -0.294 61.708 62.300 -0.497 0.000 1.038 227 V CB 0.735 32.140 31.823 -0.696 0.000 0.980 227 V HN 0.993 nan 8.190 nan 0.000 0.481 228 E N 2.303 122.310 120.200 -0.322 0.000 2.397 228 E HA 0.408 4.758 4.350 0.001 0.000 0.293 228 E C -1.090 175.567 176.600 0.095 0.000 0.930 228 E CA -0.590 55.750 56.400 -0.100 0.000 0.793 228 E CB 1.381 30.989 29.700 -0.152 0.000 1.259 228 E HN 0.600 nan 8.360 nan 0.000 0.406 229 T N 4.813 119.494 114.554 0.213 0.000 2.794 229 T HA 0.298 4.648 4.350 0.001 0.000 0.304 229 T C -0.120 174.662 174.700 0.136 0.000 0.973 229 T CA -0.424 61.794 62.100 0.196 0.000 0.972 229 T CB 0.039 69.014 68.868 0.179 0.000 0.952 229 T HN 0.420 nan 8.240 nan 0.000 0.509 230 L N 2.781 124.085 121.223 0.135 0.000 2.657 230 L HA 0.575 4.915 4.340 0.001 0.000 0.240 230 L C 0.286 177.210 176.870 0.090 0.000 1.151 230 L CA -0.306 54.592 54.840 0.098 0.000 0.831 230 L CB 0.785 42.892 42.059 0.080 0.000 1.539 230 L HN 0.524 nan 8.230 nan 0.000 0.511 231 E N -0.517 119.704 120.200 0.036 0.000 2.272 231 E HA 0.254 4.604 4.350 0.001 0.000 0.269 231 E C -1.173 175.378 176.600 -0.082 0.000 0.877 231 E CA -0.664 55.739 56.400 0.006 0.000 0.755 231 E CB 1.807 31.517 29.700 0.017 0.000 1.192 231 E HN 0.577 nan 8.360 nan 0.000 0.422 232 T N 0.392 114.846 114.554 -0.166 0.000 2.802 232 T HA -0.050 4.300 4.350 0.001 0.000 0.305 232 T C 1.327 175.968 174.700 -0.098 0.000 1.053 232 T CA 0.271 62.241 62.100 -0.217 0.000 1.058 232 T CB 0.544 69.231 68.868 -0.302 0.000 0.988 232 T HN 0.661 nan 8.240 nan 0.000 0.539 233 E N 1.079 121.229 120.200 -0.083 0.000 2.333 233 E HA -0.133 4.217 4.350 0.001 0.000 0.200 233 E C 0.936 177.519 176.600 -0.028 0.000 1.010 233 E CA 0.927 57.301 56.400 -0.044 0.000 0.841 233 E CB 0.040 29.718 29.700 -0.036 0.000 0.757 233 E HN 0.344 nan 8.360 nan 0.000 0.508 234 K N 0.795 121.176 120.400 -0.032 0.000 2.500 234 K HA 0.149 4.469 4.320 0.001 0.000 0.206 234 K C 0.012 176.613 176.600 0.001 0.000 1.034 234 K CA -0.081 56.199 56.287 -0.011 0.000 1.179 234 K CB 0.395 32.893 32.500 -0.004 0.000 0.884 234 K HN 0.150 nan 8.250 nan 0.000 0.493 235 K N 0.365 120.764 120.400 -0.003 0.000 3.495 235 K HA -0.207 4.113 4.320 0.001 0.000 0.315 235 K C -0.646 175.972 176.600 0.030 0.000 1.301 235 K CA 1.216 57.510 56.287 0.012 0.000 0.985 235 K CB -0.603 31.906 32.500 0.015 0.000 1.244 235 K HN 0.408 nan 8.250 nan 0.000 0.433 236 E N 1.229 121.453 120.200 0.040 0.000 2.313 236 E HA 0.139 4.490 4.350 0.001 0.000 0.276 236 E C -0.247 176.441 176.600 0.146 0.000 1.031 236 E CA -0.383 56.071 56.400 0.090 0.000 0.857 236 E CB 0.739 30.509 29.700 0.117 0.000 1.040 236 E HN 0.101 nan 8.360 nan 0.000 0.408 237 R N 2.562 123.157 120.500 0.158 0.000 2.298 237 R HA 0.209 4.549 4.340 0.001 0.000 0.310 237 R C -0.791 175.690 176.300 0.302 0.000 1.068 237 R CA -0.118 56.090 56.100 0.181 0.000 0.957 237 R CB 0.303 30.669 30.300 0.110 0.000 1.003 237 R HN 0.451 nan 8.270 nan 0.000 0.454 238 Y N 2.035 122.369 120.300 0.055 0.000 2.487 238 Y HA 0.444 4.995 4.550 0.001 0.000 0.337 238 Y C 0.461 176.407 175.900 0.076 0.000 1.076 238 Y CA -1.146 56.990 58.100 0.060 0.000 1.115 238 Y CB 1.410 39.898 38.460 0.048 0.000 1.235 238 Y HN 0.365 nan 8.280 nan 0.000 0.468 239 I N 2.324 122.976 120.570 0.137 0.000 2.607 239 I HA 0.611 4.782 4.170 0.001 0.000 0.305 239 I C -1.003 175.168 176.117 0.088 0.000 0.995 239 I CA -0.991 60.381 61.300 0.121 0.000 1.148 239 I CB 1.635 39.692 38.000 0.096 0.000 1.323 239 I HN 0.126 nan 8.210 nan 0.000 0.461 240 V N 5.754 125.700 119.914 0.053 0.000 2.733 240 V HA 0.297 4.417 4.120 0.001 0.000 0.306 240 V C -0.023 176.062 176.094 -0.015 0.000 1.084 240 V CA -0.196 62.130 62.300 0.044 0.000 0.905 240 V CB 2.027 33.901 31.823 0.085 0.000 1.010 240 V HN 0.621 nan 8.190 nan 0.000 0.424 241 I N 1.860 122.429 120.570 -0.002 0.000 3.718 241 I HA 0.153 4.323 4.170 0.001 0.000 0.297 241 I C 1.895 178.033 176.117 0.035 0.000 1.220 241 I CA 1.452 62.749 61.300 -0.005 0.000 1.381 241 I CB 0.233 38.232 38.000 -0.003 0.000 1.238 241 I HN 0.834 nan 8.210 nan 0.000 0.448 242 S N -0.333 115.388 115.700 0.035 0.000 1.988 242 S HA -0.383 4.087 4.470 0.001 0.000 0.231 242 S C 1.033 175.651 174.600 0.031 0.000 0.994 242 S CA 2.599 60.823 58.200 0.041 0.000 1.876 242 S CB -0.617 62.621 63.200 0.063 0.000 2.008 242 S HN 0.491 nan 8.310 nan 0.000 0.530 243 K N -1.543 118.882 120.400 0.042 0.000 1.740 243 K HA 0.707 5.027 4.320 0.001 0.000 0.273 243 K C -1.082 175.533 176.600 0.025 0.000 0.796 243 K CA 0.001 56.303 56.287 0.025 0.000 0.535 243 K CB 1.004 33.517 32.500 0.023 0.000 2.513 243 K HN 0.168 nan 8.250 nan 0.000 0.873 244 V N 0.802 120.725 119.914 0.015 0.000 3.093 244 V HA 0.388 4.509 4.120 0.001 0.000 0.320 244 V C -1.109 174.991 176.094 0.010 0.000 1.093 244 V CA -0.372 61.930 62.300 0.005 0.000 1.016 244 V CB 1.791 33.609 31.823 -0.008 0.000 1.096 244 V HN 0.683 nan 8.190 nan 0.000 0.452 245 D N 1.331 121.736 120.400 0.008 0.000 2.419 245 D HA 0.250 4.890 4.640 0.001 0.000 0.234 245 D C -0.666 175.633 176.300 -0.001 0.000 1.014 245 D CA -0.313 53.693 54.000 0.010 0.000 0.919 245 D CB 1.855 42.672 40.800 0.029 0.000 1.366 245 D HN 0.593 nan 8.370 nan 0.000 0.490 246 E N 1.515 121.713 120.200 -0.003 0.000 2.216 246 E HA -0.255 4.096 4.350 0.001 0.000 0.162 246 E C -0.028 176.567 176.600 -0.009 0.000 1.642 246 E CA 1.154 57.551 56.400 -0.006 0.000 0.599 246 E CB -0.569 29.130 29.700 -0.002 0.000 1.045 246 E HN 0.712 nan 8.360 nan 0.000 0.308 247 E N 0.500 120.693 120.200 -0.013 0.000 1.920 247 E HA -0.020 4.331 4.350 0.001 0.000 0.250 247 E C 0.104 176.694 176.600 -0.016 0.000 1.075 247 E CA 0.206 56.599 56.400 -0.012 0.000 1.683 247 E CB -0.230 29.462 29.700 -0.012 0.000 3.768 247 E HN 0.233 nan 8.360 nan 0.000 0.959 248 E N 0.894 121.081 120.200 -0.022 0.000 2.538 248 E HA 0.187 4.537 4.350 0.001 0.000 0.207 248 E C 1.439 178.012 176.600 -0.045 0.000 1.002 248 E CA -0.251 56.131 56.400 -0.030 0.000 0.952 248 E CB 0.775 30.454 29.700 -0.034 0.000 1.031 248 E HN 0.044 nan 8.360 nan 0.000 0.476 249 R N 1.378 121.854 120.500 -0.039 0.000 2.237 249 R HA -0.048 4.293 4.340 0.001 0.000 0.219 249 R C 1.133 177.415 176.300 -0.029 0.000 1.080 249 R CA 1.013 57.088 56.100 -0.043 0.000 0.995 249 R CB 0.318 30.604 30.300 -0.023 0.000 0.875 249 R HN -0.108 nan 8.270 nan 0.000 0.462 250 K N -1.031 119.357 120.400 -0.020 0.000 2.481 250 K HA 0.064 4.384 4.320 0.001 0.000 0.210 250 K C 1.324 177.920 176.600 -0.007 0.000 1.161 250 K CA -0.046 56.234 56.287 -0.012 0.000 1.023 250 K CB 0.626 33.120 32.500 -0.010 0.000 0.971 250 K HN -0.073 nan 8.250 nan 0.000 0.577 251 R N 1.688 122.181 120.500 -0.011 0.000 2.235 251 R HA 0.083 4.424 4.340 0.001 0.000 0.213 251 R C 1.592 177.888 176.300 -0.006 0.000 1.059 251 R CA 1.333 57.429 56.100 -0.007 0.000 0.997 251 R CB 0.113 30.407 30.300 -0.009 0.000 0.884 251 R HN 0.032 nan 8.270 nan 0.000 0.462 252 R N -1.707 118.785 120.500 -0.014 0.000 2.257 252 R HA 0.128 4.468 4.340 0.001 0.000 0.195 252 R C 1.658 177.957 176.300 -0.001 0.000 0.921 252 R CA 0.602 56.694 56.100 -0.014 0.000 1.069 252 R CB 0.072 30.349 30.300 -0.038 0.000 1.115 252 R HN 0.144 nan 8.270 nan 0.000 0.571 253 E N 1.841 122.039 120.200 -0.003 0.000 2.265 253 E HA -0.242 4.109 4.350 0.001 0.000 0.196 253 E C 1.918 178.546 176.600 0.046 0.000 0.996 253 E CA 1.487 57.897 56.400 0.017 0.000 0.832 253 E CB 0.192 29.894 29.700 0.004 0.000 0.756 253 E HN 0.411 nan 8.360 nan 0.000 0.491 254 Q N -0.144 119.678 119.800 0.037 0.000 2.083 254 Q HA -0.203 4.138 4.340 0.001 0.000 0.198 254 Q C 2.010 178.051 176.000 0.067 0.000 0.969 254 Q CA 1.338 57.176 55.803 0.059 0.000 0.838 254 Q CB -0.255 28.505 28.738 0.037 0.000 0.900 254 Q HN 0.336 nan 8.270 nan 0.000 0.436 255 Q N 0.491 120.316 119.800 0.040 0.000 2.297 255 Q HA -0.044 4.296 4.340 0.001 0.000 0.204 255 Q C 1.888 177.908 176.000 0.033 0.000 0.962 255 Q CA 0.952 56.773 55.803 0.030 0.000 0.879 255 Q CB 0.089 28.837 28.738 0.018 0.000 0.947 255 Q HN 0.371 nan 8.270 nan 0.000 0.462 256 K N 0.219 120.648 120.400 0.048 0.000 2.031 256 K HA -0.207 4.114 4.320 0.001 0.000 0.205 256 K C 1.880 178.523 176.600 0.070 0.000 1.049 256 K CA 1.381 57.700 56.287 0.053 0.000 0.939 256 K CB -0.049 32.485 32.500 0.057 0.000 0.717 256 K HN 0.190 nan 8.250 nan 0.000 0.438 257 H N -0.317 118.759 119.070 0.010 0.000 2.470 257 H HA 0.141 4.698 4.556 0.001 0.000 0.289 257 H C 1.357 176.691 175.328 0.011 0.000 1.033 257 H CA 1.378 57.432 56.048 0.010 0.000 1.331 257 H CB 0.138 29.905 29.762 0.008 0.000 1.414 257 H HN 0.313 nan 8.280 nan 0.000 0.545 258 A N -0.076 122.712 122.820 -0.052 0.000 2.167 258 A HA 0.025 4.345 4.320 0.001 0.000 0.214 258 A C 2.077 179.614 177.584 -0.077 0.000 1.151 258 A CA 0.799 52.785 52.037 -0.084 0.000 0.735 258 A CB -0.185 18.816 19.000 0.002 0.000 0.802 258 A HN 0.389 nan 8.150 nan 0.000 0.467 259 K N -0.638 119.729 120.400 -0.055 0.000 2.352 259 K HA 0.060 4.380 4.320 0.001 0.000 0.194 259 K C 1.796 178.367 176.600 -0.048 0.000 1.038 259 K CA 0.537 56.805 56.287 -0.032 0.000 1.023 259 K CB 0.137 32.636 32.500 -0.001 0.000 0.840 259 K HN 0.612 nan 8.250 nan 0.000 0.519 260 E N 0.842 120.987 120.200 -0.091 0.000 2.033 260 E HA -0.190 4.160 4.350 0.001 0.000 0.189 260 E C 1.616 178.137 176.600 -0.132 0.000 0.979 260 E CA 1.085 57.431 56.400 -0.090 0.000 0.802 260 E CB 0.180 29.837 29.700 -0.072 0.000 0.763 260 E HN 0.262 nan 8.360 nan 0.000 0.449 261 Q N 0.119 119.770 119.800 -0.249 0.000 2.224 261 Q HA -0.170 4.171 4.340 0.001 0.000 0.203 261 Q C 1.917 177.859 176.000 -0.097 0.000 0.970 261 Q CA 1.328 57.015 55.803 -0.193 0.000 0.865 261 Q CB 0.094 28.668 28.738 -0.273 0.000 0.922 261 Q HN 0.271 nan 8.270 nan 0.000 0.445 262 E N 1.003 121.155 120.200 -0.079 0.000 2.047 262 E HA -0.240 4.110 4.350 0.001 0.000 0.191 262 E C 1.755 178.353 176.600 -0.002 0.000 0.987 262 E CA 1.539 57.923 56.400 -0.025 0.000 0.799 262 E CB 0.117 29.808 29.700 -0.014 0.000 0.752 262 E HN 0.448 nan 8.360 nan 0.000 0.449 263 E N 0.444 120.640 120.200 -0.006 0.000 2.118 263 E HA -0.227 4.123 4.350 0.001 0.000 0.195 263 E C 2.137 178.737 176.600 0.000 0.000 0.992 263 E CA 1.303 57.712 56.400 0.015 0.000 0.804 263 E CB -0.446 29.267 29.700 0.022 0.000 0.741 263 E HN 0.319 nan 8.360 nan 0.000 0.458 264 L N 0.802 122.003 121.223 -0.037 0.000 2.027 264 L HA -0.142 4.198 4.340 0.001 0.000 0.206 264 L C 1.713 178.552 176.870 -0.052 0.000 1.074 264 L CA 1.787 56.580 54.840 -0.078 0.000 0.745 264 L CB -0.489 41.516 42.059 -0.090 0.000 0.898 264 L HN 0.219 nan 8.230 nan 0.000 0.433 265 N N -0.597 118.096 118.700 -0.012 0.000 2.461 265 N HA -0.089 4.652 4.740 0.001 0.000 0.188 265 N C 0.507 176.064 175.510 0.077 0.000 1.134 265 N CA 0.142 53.209 53.050 0.029 0.000 0.878 265 N CB 0.169 38.676 38.487 0.033 0.000 0.972 265 N HN 0.270 nan 8.380 nan 0.000 0.456 266 D N 0.206 120.651 120.400 0.075 0.000 2.327 266 D HA 0.106 4.746 4.640 0.001 0.000 0.205 266 D C 1.786 178.153 176.300 0.111 0.000 0.989 266 D CA 0.183 54.256 54.000 0.122 0.000 0.873 266 D CB 0.098 40.966 40.800 0.114 0.000 0.955 266 D HN 0.233 nan 8.370 nan 0.000 0.515 267 A N 0.342 123.203 122.820 0.067 0.000 1.930 267 A HA -0.039 4.281 4.320 0.001 0.000 0.215 267 A C 2.194 179.822 177.584 0.074 0.000 1.176 267 A CA 0.725 52.806 52.037 0.074 0.000 0.632 267 A CB -0.735 18.244 19.000 -0.035 0.000 0.819 267 A HN 0.175 nan 8.150 nan 0.000 0.445 268 V N -0.187 119.755 119.914 0.047 0.000 2.392 268 V HA 0.053 4.173 4.120 0.001 0.000 0.249 268 V C 1.872 178.040 176.094 0.123 0.000 1.059 268 V CA 2.412 64.766 62.300 0.090 0.000 1.051 268 V CB -1.222 30.652 31.823 0.085 0.000 0.658 268 V HN 1.238 nan 8.190 nan 0.000 0.455 269 G N -0.149 108.726 108.800 0.125 0.000 2.665 269 G HA2 -0.494 3.466 3.960 0.001 0.000 0.326 269 G HA3 -0.494 3.466 3.960 0.001 0.000 0.326 269 G C 0.731 175.631 174.900 -0.000 0.000 1.231 269 G CA 1.057 46.209 45.100 0.088 0.000 0.992 269 G HN 0.784 nan 8.290 nan 0.000 0.549 270 F N 2.766 122.545 119.950 -0.285 0.000 2.365 270 F HA 0.088 4.616 4.527 0.001 0.000 0.300 270 F C 2.877 178.368 175.800 -0.515 0.000 1.090 270 F CA 1.887 59.585 58.000 -0.503 0.000 1.408 270 F CB -0.309 38.313 39.000 -0.630 0.000 1.060 270 F HN 0.239 nan 8.300 nan 0.000 0.534 271 S N 0.474 115.879 115.700 -0.492 0.000 2.400 271 S HA -0.223 4.248 4.470 0.001 0.000 0.232 271 S C 1.926 175.878 174.600 -1.080 0.000 1.025 271 S CA 1.285 59.071 58.200 -0.690 0.000 0.993 271 S CB -0.394 62.684 63.200 -0.202 0.000 0.808 271 S HN 0.444 nan 8.310 nan 0.000 0.478 272 R N 0.675 120.856 120.500 -0.531 0.000 2.105 272 R HA -0.062 4.278 4.340 0.001 0.000 0.239 272 R C 2.100 178.245 176.300 -0.259 0.000 1.135 272 R CA 1.299 57.262 56.100 -0.228 0.000 0.967 272 R CB -0.626 29.734 30.300 0.101 0.000 0.861 272 R HN 0.286 nan 8.270 nan 0.000 0.442 273 V N 0.898 120.481 119.914 -0.552 0.000 2.453 273 V HA -0.178 3.942 4.120 0.001 0.000 0.247 273 V C 2.112 177.786 176.094 -0.701 0.000 1.048 273 V CA 1.224 63.161 62.300 -0.605 0.000 1.049 273 V CB -0.346 30.882 31.823 -0.992 0.000 0.672 273 V HN 0.236 nan 8.190 nan 0.000 0.457 274 I N 0.002 119.967 120.570 -1.008 0.000 2.361 274 I HA -0.172 3.998 4.170 0.001 0.000 0.251 274 I C 2.453 178.360 176.117 -0.351 0.000 1.133 274 I CA 1.601 62.475 61.300 -0.710 0.000 1.413 274 I CB -1.466 36.110 38.000 -0.706 0.000 1.073 274 I HN 0.396 nan 8.210 nan 0.000 0.424 275 H N 0.924 119.839 119.070 -0.258 0.000 2.372 275 H HA 0.144 4.700 4.556 0.001 0.000 0.301 275 H C 2.327 177.563 175.328 -0.152 0.000 1.065 275 H CA 1.226 57.181 56.048 -0.154 0.000 1.364 275 H CB -0.547 29.157 29.762 -0.096 0.000 1.406 275 H HN 0.259 nan 8.280 nan 0.000 0.521 276 A N 1.122 123.908 122.820 -0.057 0.000 1.940 276 A HA -0.128 4.192 4.320 0.001 0.000 0.219 276 A C 2.621 180.165 177.584 -0.067 0.000 1.176 276 A CA 1.430 53.406 52.037 -0.102 0.000 0.631 276 A CB -0.819 18.148 19.000 -0.055 0.000 0.814 276 A HN 0.299 nan 8.150 nan 0.000 0.446 277 I N -0.609 119.893 120.570 -0.113 0.000 2.193 277 I HA -0.227 3.943 4.170 0.001 0.000 0.240 277 I C 3.026 179.182 176.117 0.065 0.000 1.084 277 I CA 0.929 62.197 61.300 -0.053 0.000 1.365 277 I CB -0.422 37.504 38.000 -0.123 0.000 1.064 277 I HN 0.354 nan 8.210 nan 0.000 0.410 278 A N 0.799 123.600 122.820 -0.032 0.000 1.873 278 A HA -0.184 4.137 4.320 0.001 0.000 0.218 278 A C 1.188 178.772 177.584 -0.001 0.000 1.193 278 A CA 1.616 53.623 52.037 -0.049 0.000 0.629 278 A CB -0.797 18.119 19.000 -0.140 0.000 0.826 278 A HN 0.437 nan 8.150 nan 0.000 0.447 279 N N 0.215 118.911 118.700 -0.007 0.000 2.605 279 N HA 0.207 4.947 4.740 0.001 0.000 0.258 279 N C 0.506 176.035 175.510 0.031 0.000 1.156 279 N CA 0.901 53.950 53.050 -0.003 0.000 1.008 279 N CB 0.775 39.244 38.487 -0.031 0.000 1.354 279 N HN 0.645 nan 8.380 nan 0.000 0.509 280 S N -1.009 114.730 115.700 0.066 0.000 1.962 280 S HA 0.071 4.541 4.470 0.001 0.000 0.193 280 S C 1.227 175.888 174.600 0.102 0.000 0.756 280 S CA 0.644 58.913 58.200 0.115 0.000 1.439 280 S CB -0.411 62.927 63.200 0.229 0.000 0.887 280 S HN 0.501 nan 8.310 nan 0.000 0.347 281 G N 2.672 111.528 108.800 0.094 0.000 2.284 281 G HA2 -0.260 3.700 3.960 0.001 0.000 0.247 281 G HA3 -0.260 3.700 3.960 0.001 0.000 0.247 281 G C 0.067 174.993 174.900 0.044 0.000 1.012 281 G CA 0.477 45.611 45.100 0.057 0.000 0.618 281 G HN 0.748 nan 8.290 nan 0.000 0.521 282 K N 0.350 120.787 120.400 0.062 0.000 2.440 282 K HA 0.258 4.579 4.320 0.001 0.000 0.270 282 K C 0.500 177.057 176.600 -0.072 0.000 0.980 282 K CA -0.574 55.688 56.287 -0.041 0.000 0.953 282 K CB 0.895 33.271 32.500 -0.206 0.000 0.925 282 K HN 0.318 nan 8.250 nan 0.000 0.497 283 L N 2.399 123.534 121.223 -0.147 0.000 2.513 283 L HA -0.008 4.332 4.340 0.001 0.000 0.272 283 L C -0.722 176.086 176.870 -0.103 0.000 1.187 283 L CA 0.368 55.078 54.840 -0.217 0.000 0.895 283 L CB 0.530 42.415 42.059 -0.290 0.000 1.147 283 L HN 0.238 nan 8.230 nan 0.000 0.483 284 V N 7.150 127.030 119.914 -0.057 0.000 2.357 284 V HA 0.392 4.512 4.120 0.001 0.000 0.284 284 V C 0.203 176.222 176.094 -0.124 0.000 1.018 284 V CA -0.651 61.692 62.300 0.071 0.000 0.841 284 V CB 1.267 33.167 31.823 0.128 0.000 0.991 284 V HN 0.505 nan 8.190 nan 0.000 0.437 285 I N 4.199 124.714 120.570 -0.092 0.000 2.385 285 I HA 0.719 4.890 4.170 0.001 0.000 0.294 285 I C 0.757 176.810 176.117 -0.106 0.000 0.988 285 I CA 0.206 61.375 61.300 -0.218 0.000 1.265 285 I CB 1.468 39.261 38.000 -0.346 0.000 1.388 285 I HN 0.691 nan 8.210 nan 0.000 0.480 286 G N 4.554 113.284 108.800 -0.118 0.000 3.022 286 G HA2 0.455 4.415 3.960 0.001 0.000 0.284 286 G HA3 0.455 4.415 3.960 0.001 0.000 0.284 286 G C -1.604 173.299 174.900 0.004 0.000 1.375 286 G CA -0.241 44.829 45.100 -0.051 0.000 0.902 286 G HN 0.665 nan 8.290 nan 0.000 0.538 287 H N 0.629 119.660 119.070 -0.065 0.000 3.017 287 H HA 0.260 4.817 4.556 0.001 0.000 0.340 287 H C 0.098 175.407 175.328 -0.032 0.000 1.014 287 H CA -0.403 55.609 56.048 -0.062 0.000 1.341 287 H CB 1.400 31.115 29.762 -0.078 0.000 1.739 287 H HN 0.574 nan 8.280 nan 0.000 0.506 288 N N 4.107 122.545 118.700 -0.438 0.000 2.714 288 N HA -0.189 4.551 4.740 0.001 0.000 0.252 288 N C 1.266 176.778 175.510 0.004 0.000 1.014 288 N CA 1.188 54.123 53.050 -0.192 0.000 0.735 288 N CB -0.740 37.669 38.487 -0.130 0.000 0.924 288 N HN 0.827 nan 8.380 nan 0.000 0.540 289 M N -2.630 116.977 119.600 0.012 0.000 2.618 289 M HA 0.018 4.499 4.480 0.001 0.000 0.240 289 M C 1.877 178.260 176.300 0.138 0.000 1.123 289 M CA 0.205 55.548 55.300 0.072 0.000 1.060 289 M CB -0.031 32.572 32.600 0.004 0.000 1.535 289 M HN 0.136 nan 8.290 nan 0.000 0.507 290 L N 1.883 123.190 121.223 0.140 0.000 2.034 290 L HA -0.227 4.113 4.340 0.001 0.000 0.217 290 L C 1.954 178.934 176.870 0.183 0.000 1.077 290 L CA 2.256 57.200 54.840 0.173 0.000 0.769 290 L CB -0.697 41.453 42.059 0.151 0.000 0.890 290 L HN 0.464 nan 8.230 nan 0.000 0.435 291 L N -0.221 121.116 121.223 0.189 0.000 2.313 291 L HA -0.127 4.213 4.340 0.001 0.000 0.214 291 L C 2.303 179.341 176.870 0.280 0.000 1.119 291 L CA 0.890 55.830 54.840 0.167 0.000 0.809 291 L CB -0.634 41.561 42.059 0.227 0.000 0.933 291 L HN 0.229 nan 8.230 nan 0.000 0.449 292 D N -0.496 120.144 120.400 0.399 0.000 2.097 292 D HA -0.131 4.510 4.640 0.001 0.000 0.197 292 D C 2.345 178.904 176.300 0.432 0.000 0.984 292 D CA 1.345 55.611 54.000 0.443 0.000 0.826 292 D CB -0.089 40.890 40.800 0.298 0.000 0.973 292 D HN 0.115 nan 8.370 nan 0.000 0.460 293 V N 1.345 121.479 119.914 0.367 0.000 2.237 293 V HA -0.263 3.857 4.120 0.001 0.000 0.245 293 V C 2.667 179.072 176.094 0.518 0.000 1.046 293 V CA 1.453 64.052 62.300 0.497 0.000 1.007 293 V CB -0.488 31.572 31.823 0.394 0.000 0.638 293 V HN 0.165 nan 8.190 nan 0.000 0.445 294 M N -0.972 118.869 119.600 0.403 0.000 2.073 294 M HA -0.239 4.241 4.480 0.001 0.000 0.258 294 M C 2.343 178.732 176.300 0.149 0.000 1.070 294 M CA 2.042 57.487 55.300 0.241 0.000 1.103 294 M CB -0.705 31.827 32.600 -0.114 0.000 1.321 294 M HN 0.428 nan 8.290 nan 0.000 0.405 295 H N -0.688 118.441 119.070 0.098 0.000 2.387 295 H HA -0.082 4.475 4.556 0.001 0.000 0.299 295 H C 2.155 177.573 175.328 0.151 0.000 1.090 295 H CA 1.883 57.951 56.048 0.035 0.000 1.332 295 H CB -0.386 29.289 29.762 -0.145 0.000 1.386 295 H HN 0.395 nan 8.280 nan 0.000 0.516 296 T N 0.618 115.455 114.554 0.472 0.000 2.643 296 T HA -0.135 4.216 4.350 0.001 0.000 0.264 296 T C 2.205 177.118 174.700 0.355 0.000 1.045 296 T CA 1.573 64.010 62.100 0.563 0.000 1.155 296 T CB -0.697 68.633 68.868 0.770 0.000 0.863 296 T HN 0.218 nan 8.240 nan 0.000 0.420 297 V N 1.086 121.204 119.914 0.340 0.000 2.594 297 V HA -0.207 3.913 4.120 0.001 0.000 0.253 297 V C 2.233 178.498 176.094 0.285 0.000 1.069 297 V CA 2.365 64.842 62.300 0.295 0.000 1.082 297 V CB -0.633 31.353 31.823 0.273 0.000 0.680 297 V HN 0.652 nan 8.190 nan 0.000 0.469 298 H N -0.320 118.831 119.070 0.136 0.000 2.428 298 H HA -0.036 4.520 4.556 0.001 0.000 0.296 298 H C 2.258 177.580 175.328 -0.009 0.000 1.062 298 H CA 2.347 58.432 56.048 0.062 0.000 1.350 298 H CB 0.178 29.938 29.762 -0.005 0.000 1.403 298 H HN 0.561 nan 8.280 nan 0.000 0.533 299 Q N -1.390 118.313 119.800 -0.162 0.000 2.324 299 Q HA 0.085 4.425 4.340 0.001 0.000 0.207 299 Q C 0.769 176.569 176.000 -0.332 0.000 0.928 299 Q CA 0.686 56.250 55.803 -0.397 0.000 0.890 299 Q CB 0.535 28.707 28.738 -0.943 0.000 1.001 299 Q HN 0.477 nan 8.270 nan 0.000 0.517 300 F N -2.088 117.931 119.950 0.114 0.000 2.682 300 F HA 0.193 4.720 4.527 0.001 0.000 0.308 300 F C 0.965 176.874 175.800 0.182 0.000 1.093 300 F CA -0.312 57.727 58.000 0.065 0.000 1.244 300 F CB 0.590 39.516 39.000 -0.123 0.000 1.052 300 F HN 0.034 nan 8.300 nan 0.000 0.573 301 Y N -0.513 119.875 120.300 0.147 0.000 3.274 301 Y HA 0.471 5.021 4.550 0.001 0.000 0.174 301 Y C -0.313 175.625 175.900 0.063 0.000 0.880 301 Y CA -0.808 57.364 58.100 0.121 0.000 1.793 301 Y CB 0.949 39.455 38.460 0.078 0.000 1.409 301 Y HN -0.148 nan 8.280 nan 0.000 0.368 302 C N 3.451 122.793 119.300 0.070 0.000 3.006 302 C HA 0.562 5.022 4.460 0.001 0.000 0.359 302 C C -2.837 172.160 174.990 0.012 0.000 1.103 302 C CA -1.923 57.058 59.018 -0.062 0.000 1.286 302 C CB 1.108 28.752 27.740 -0.160 0.000 1.694 302 C HN 0.342 nan 8.230 nan 0.000 0.511 303 P HA 0.108 nan 4.420 nan 0.000 0.261 303 P C -0.227 177.161 177.300 0.147 0.000 1.183 303 P CA 0.651 63.683 63.100 -0.113 0.000 0.761 303 P CB 0.222 31.846 31.700 -0.126 0.000 0.785 304 L N 5.572 127.004 121.223 0.350 0.000 2.593 304 L HA 0.008 4.348 4.340 0.001 0.000 0.287 304 L C -1.142 175.874 176.870 0.243 0.000 1.243 304 L CA -1.023 54.012 54.840 0.325 0.000 0.890 304 L CB -0.604 41.589 42.059 0.224 0.000 1.134 304 L HN 0.312 nan 8.230 nan 0.000 0.502 305 P HA 0.134 nan 4.420 nan 0.000 0.277 305 P C -0.040 177.407 177.300 0.245 0.000 1.271 305 P CA -0.485 62.743 63.100 0.213 0.000 0.795 305 P CB 0.937 32.754 31.700 0.196 0.000 1.101 306 A N -0.260 122.663 122.820 0.171 0.000 1.970 306 A HA -0.008 4.312 4.320 0.001 0.000 0.216 306 A C 0.752 178.474 177.584 0.229 0.000 1.170 306 A CA 1.150 53.284 52.037 0.162 0.000 0.645 306 A CB -0.627 18.425 19.000 0.087 0.000 0.816 306 A HN 0.481 nan 8.150 nan 0.000 0.447 307 D N -0.848 119.651 120.400 0.165 0.000 2.193 307 D HA 0.308 4.948 4.640 0.001 0.000 0.249 307 D C 0.930 177.154 176.300 -0.127 0.000 1.034 307 D CA -0.523 53.519 54.000 0.071 0.000 0.902 307 D CB 1.694 42.509 40.800 0.026 0.000 1.182 307 D HN 0.036 nan 8.370 nan 0.000 0.436 308 L N 2.697 123.727 121.223 -0.321 0.000 2.127 308 L HA -0.215 4.126 4.340 0.001 0.000 0.211 308 L C 2.023 178.729 176.870 -0.274 0.000 1.089 308 L CA 1.950 56.389 54.840 -0.668 0.000 0.757 308 L CB -0.725 41.128 42.059 -0.344 0.000 0.899 308 L HN 0.445 nan 8.230 nan 0.000 0.434 309 S N -1.909 113.715 115.700 -0.127 0.000 2.414 309 S HA -0.108 4.363 4.470 0.001 0.000 0.227 309 S C 1.766 176.344 174.600 -0.037 0.000 1.022 309 S CA 0.825 58.987 58.200 -0.063 0.000 0.958 309 S CB -0.543 62.636 63.200 -0.036 0.000 0.797 309 S HN 0.628 nan 8.310 nan 0.000 0.493 310 E N 0.307 120.500 120.200 -0.012 0.000 2.107 310 E HA -0.002 4.348 4.350 0.001 0.000 0.191 310 E C 1.649 178.290 176.600 0.069 0.000 0.982 310 E CA 0.895 57.317 56.400 0.036 0.000 0.809 310 E CB -0.257 29.486 29.700 0.071 0.000 0.756 310 E HN 0.610 nan 8.360 nan 0.000 0.459 311 F N 2.485 122.377 119.950 -0.097 0.000 2.102 311 F HA -0.172 4.355 4.527 0.001 0.000 0.298 311 F C 1.836 177.612 175.800 -0.040 0.000 1.105 311 F CA 1.508 59.472 58.000 -0.059 0.000 1.239 311 F CB 0.016 38.892 39.000 -0.208 0.000 0.991 311 F HN -0.219 nan 8.300 nan 0.000 0.474 312 K N -0.142 120.126 120.400 -0.219 0.000 2.152 312 K HA -0.180 4.140 4.320 0.001 0.000 0.206 312 K C 2.043 178.513 176.600 -0.217 0.000 1.048 312 K CA 1.367 57.495 56.287 -0.265 0.000 0.933 312 K CB -0.249 32.183 32.500 -0.113 0.000 0.721 312 K HN 0.315 nan 8.250 nan 0.000 0.447 313 E N 0.746 120.865 120.200 -0.134 0.000 2.046 313 E HA -0.083 4.267 4.350 0.001 0.000 0.190 313 E C 2.058 178.594 176.600 -0.107 0.000 0.982 313 E CA 1.043 57.392 56.400 -0.086 0.000 0.800 313 E CB -0.015 29.667 29.700 -0.029 0.000 0.756 313 E HN 0.315 nan 8.360 nan 0.000 0.449 314 M N 0.200 119.742 119.600 -0.097 0.000 2.108 314 M HA -0.140 4.340 4.480 0.001 0.000 0.261 314 M C 2.289 178.427 176.300 -0.270 0.000 1.066 314 M CA 1.437 56.682 55.300 -0.092 0.000 1.107 314 M CB -0.784 31.862 32.600 0.075 0.000 1.356 314 M HN 0.000 nan 8.290 nan 0.000 0.406 315 T N 0.371 114.710 114.554 -0.359 0.000 2.803 315 T HA -0.117 4.233 4.350 0.001 0.000 0.269 315 T C 1.736 176.330 174.700 -0.177 0.000 1.052 315 T CA 1.826 63.735 62.100 -0.319 0.000 1.136 315 T CB -0.332 68.242 68.868 -0.491 0.000 0.864 315 T HN 0.445 nan 8.240 nan 0.000 0.467 316 T N 0.944 115.397 114.554 -0.169 0.000 2.857 316 T HA -0.081 4.269 4.350 0.001 0.000 0.266 316 T C 2.322 176.934 174.700 -0.147 0.000 1.048 316 T CA 0.812 62.847 62.100 -0.110 0.000 1.139 316 T CB -0.640 68.180 68.868 -0.081 0.000 0.874 316 T HN 0.451 nan 8.240 nan 0.000 0.455 317 C N 1.139 120.305 119.300 -0.224 0.000 2.393 317 C HA -0.063 4.397 4.460 0.001 0.000 0.276 317 C C 2.859 177.625 174.990 -0.373 0.000 1.215 317 C CA 0.607 59.445 59.018 -0.301 0.000 1.743 317 C CB -1.131 26.311 27.740 -0.497 0.000 2.044 317 C HN 0.376 nan 8.230 nan 0.000 0.464 318 V N -2.027 117.570 119.914 -0.530 0.000 2.535 318 V HA 0.043 4.163 4.120 0.001 0.000 0.246 318 V C 0.559 176.261 176.094 -0.653 0.000 1.045 318 V CA 1.324 63.221 62.300 -0.673 0.000 1.058 318 V CB -0.401 30.907 31.823 -0.858 0.000 0.689 318 V HN 0.528 nan 8.190 nan 0.000 0.461 319 F N 0.388 120.280 119.950 -0.097 0.000 2.710 319 F HA 0.380 4.907 4.527 0.001 0.000 0.345 319 F C -1.781 173.973 175.800 -0.078 0.000 1.362 319 F CA -1.593 56.378 58.000 -0.048 0.000 1.175 319 F CB 1.329 40.318 39.000 -0.018 0.000 1.561 319 F HN 0.050 nan 8.300 nan 0.000 0.593 320 P HA -0.166 nan 4.420 nan 0.000 0.219 320 P C 0.187 177.475 177.300 -0.019 0.000 1.146 320 P CA 1.141 64.243 63.100 0.004 0.000 0.808 320 P CB 0.355 32.049 31.700 -0.009 0.000 0.779 321 R N 0.271 120.752 120.500 -0.032 0.000 2.507 321 R HA 0.501 4.842 4.340 0.001 0.000 0.298 321 R C -1.311 174.849 176.300 -0.232 0.000 1.087 321 R CA -0.588 55.390 56.100 -0.203 0.000 0.917 321 R CB 0.716 30.859 30.300 -0.262 0.000 1.173 321 R HN 0.063 nan 8.270 nan 0.000 0.472 322 L N 4.706 125.771 121.223 -0.263 0.000 2.434 322 L HA 0.729 5.070 4.340 0.001 0.000 0.260 322 L C -2.171 174.590 176.870 -0.180 0.000 0.983 322 L CA -0.882 53.835 54.840 -0.205 0.000 0.820 322 L CB 2.514 44.500 42.059 -0.122 0.000 1.361 322 L HN 0.692 nan 8.230 nan 0.000 0.410 323 L N 3.006 124.125 121.223 -0.173 0.000 2.482 323 L HA 0.547 4.888 4.340 0.001 0.000 0.263 323 L C -1.913 174.896 176.870 -0.103 0.000 0.957 323 L CA -0.364 54.431 54.840 -0.075 0.000 0.836 323 L CB 2.188 44.201 42.059 -0.078 0.000 1.324 323 L HN 0.707 nan 8.230 nan 0.000 0.406 324 D N 2.183 122.562 120.400 -0.036 0.000 2.441 324 D HA 0.188 4.828 4.640 0.001 0.000 0.231 324 D C 1.077 177.330 176.300 -0.077 0.000 1.073 324 D CA 0.087 54.048 54.000 -0.064 0.000 0.850 324 D CB 1.987 42.765 40.800 -0.037 0.000 1.062 324 D HN 0.759 nan 8.370 nan 0.000 0.524 325 T N 1.310 115.811 114.554 -0.089 0.000 2.803 325 T HA -0.209 4.141 4.350 0.001 0.000 0.269 325 T C 1.697 176.330 174.700 -0.111 0.000 1.052 325 T CA 0.972 63.021 62.100 -0.085 0.000 1.136 325 T CB 0.113 68.975 68.868 -0.010 0.000 0.864 325 T HN 0.351 nan 8.240 nan 0.000 0.467 326 K N 0.051 120.326 120.400 -0.208 0.000 2.097 326 K HA -0.007 4.313 4.320 0.001 0.000 0.206 326 K C 2.087 178.593 176.600 -0.158 0.000 1.049 326 K CA 0.877 57.001 56.287 -0.273 0.000 0.933 326 K CB -0.201 31.932 32.500 -0.610 0.000 0.717 326 K HN 0.224 nan 8.250 nan 0.000 0.442 327 L N 0.956 122.119 121.223 -0.101 0.000 2.044 327 L HA -0.046 4.295 4.340 0.001 0.000 0.205 327 L C 2.426 179.332 176.870 0.061 0.000 1.075 327 L CA 1.464 56.303 54.840 -0.000 0.000 0.747 327 L CB -0.577 41.525 42.059 0.072 0.000 0.903 327 L HN 0.274 nan 8.230 nan 0.000 0.435 328 M N -0.873 118.745 119.600 0.030 0.000 2.089 328 M HA -0.291 4.189 4.480 0.001 0.000 0.257 328 M C 2.047 178.273 176.300 -0.123 0.000 1.071 328 M CA 2.338 57.610 55.300 -0.048 0.000 1.096 328 M CB -0.122 32.288 32.600 -0.317 0.000 1.330 328 M HN 0.230 nan 8.290 nan 0.000 0.403 329 A N -1.196 121.509 122.820 -0.191 0.000 2.066 329 A HA -0.035 4.286 4.320 0.001 0.000 0.218 329 A C 1.857 179.461 177.584 0.034 0.000 1.157 329 A CA 1.609 53.558 52.037 -0.148 0.000 0.670 329 A CB -0.461 18.432 19.000 -0.177 0.000 0.804 329 A HN 0.592 nan 8.150 nan 0.000 0.453 330 S N -0.036 115.685 115.700 0.035 0.000 2.634 330 S HA 0.164 4.634 4.470 0.001 0.000 0.221 330 S C 0.064 174.735 174.600 0.119 0.000 0.952 330 S CA 0.088 58.317 58.200 0.049 0.000 0.930 330 S CB 0.071 63.258 63.200 -0.022 0.000 0.780 330 S HN 0.467 nan 8.310 nan 0.000 0.498 331 T N 2.589 117.275 114.554 0.220 0.000 2.861 331 T HA 0.305 4.655 4.350 0.001 0.000 0.287 331 T C -0.447 174.457 174.700 0.340 0.000 1.003 331 T CA -0.796 61.467 62.100 0.272 0.000 0.977 331 T CB 1.412 70.502 68.868 0.371 0.000 0.996 331 T HN -0.035 nan 8.240 nan 0.000 0.448 332 Q N 3.156 123.074 119.800 0.196 0.000 2.354 332 Q HA 0.044 4.385 4.340 0.001 0.000 0.310 332 Q C -1.565 174.515 176.000 0.132 0.000 1.104 332 Q CA -1.176 54.691 55.803 0.106 0.000 0.968 332 Q CB 0.305 29.046 28.738 0.005 0.000 1.251 332 Q HN 0.403 nan 8.270 nan 0.000 0.411 333 P HA 0.047 nan 4.420 nan 0.000 0.257 333 P C 0.238 177.445 177.300 -0.155 0.000 1.325 333 P CA 0.493 63.434 63.100 -0.266 0.000 0.850 333 P CB 0.051 31.410 31.700 -0.567 0.000 1.324 334 F N 0.563 120.636 119.950 0.205 0.000 2.446 334 F HA 0.141 4.669 4.527 0.001 0.000 0.292 334 F C 2.437 178.310 175.800 0.121 0.000 1.096 334 F CA 0.355 58.469 58.000 0.190 0.000 1.438 334 F CB -0.397 38.680 39.000 0.127 0.000 1.107 334 F HN -0.166 nan 8.300 nan 0.000 0.546 335 K N 1.124 121.682 120.400 0.263 0.000 2.152 335 K HA -0.229 4.092 4.320 0.001 0.000 0.206 335 K C 1.335 178.004 176.600 0.116 0.000 1.048 335 K CA 1.674 58.055 56.287 0.158 0.000 0.933 335 K CB -0.573 31.999 32.500 0.120 0.000 0.721 335 K HN 0.144 nan 8.250 nan 0.000 0.447 336 D N -0.963 119.504 120.400 0.110 0.000 2.363 336 D HA 0.040 4.680 4.640 0.001 0.000 0.220 336 D C 1.168 177.522 176.300 0.089 0.000 0.994 336 D CA 0.735 54.784 54.000 0.082 0.000 0.890 336 D CB 0.265 41.105 40.800 0.067 0.000 0.906 336 D HN 0.402 nan 8.370 nan 0.000 0.530 337 I N -0.911 119.732 120.570 0.123 0.000 4.624 337 I HA 0.189 4.359 4.170 0.001 0.000 0.327 337 I C 0.084 176.281 176.117 0.135 0.000 1.295 337 I CA -0.050 61.324 61.300 0.123 0.000 1.267 337 I CB 1.129 39.202 38.000 0.122 0.000 1.249 337 I HN -0.179 nan 8.210 nan 0.000 0.440 338 I N 1.930 122.580 120.570 0.134 0.000 2.378 338 I HA 0.246 4.417 4.170 0.001 0.000 0.291 338 I C 0.366 176.510 176.117 0.045 0.000 0.992 338 I CA -0.213 61.133 61.300 0.077 0.000 1.154 338 I CB 1.336 39.366 38.000 0.049 0.000 1.315 338 I HN 0.044 nan 8.210 nan 0.000 0.448 339 N N 3.974 122.688 118.700 0.023 0.000 2.236 339 N HA 0.082 4.822 4.740 0.001 0.000 0.196 339 N C -0.280 175.228 175.510 -0.004 0.000 1.114 339 N CA 0.268 53.325 53.050 0.012 0.000 0.859 339 N CB 0.314 38.809 38.487 0.012 0.000 0.982 339 N HN 0.546 nan 8.380 nan 0.000 0.493 340 N N 0.161 118.853 118.700 -0.014 0.000 2.503 340 N HA 0.038 4.778 4.740 0.001 0.000 0.287 340 N C -0.296 175.195 175.510 -0.032 0.000 1.096 340 N CA -0.012 53.024 53.050 -0.024 0.000 0.936 340 N CB 1.318 39.791 38.487 -0.024 0.000 1.570 340 N HN -0.070 nan 8.380 nan 0.000 0.504 341 T N -0.786 113.752 114.554 -0.027 0.000 3.145 341 T HA 0.147 4.498 4.350 0.001 0.000 0.255 341 T C 0.789 175.535 174.700 0.078 0.000 1.039 341 T CA -0.272 61.821 62.100 -0.012 0.000 0.928 341 T CB -0.159 68.683 68.868 -0.043 0.000 1.029 341 T HN 0.318 nan 8.240 nan 0.000 0.554 342 S N 0.825 116.548 115.700 0.039 0.000 2.576 342 S HA 0.261 4.732 4.470 0.001 0.000 0.276 342 S C 1.284 175.840 174.600 -0.073 0.000 1.339 342 S CA -0.826 57.406 58.200 0.052 0.000 1.039 342 S CB 0.638 63.831 63.200 -0.011 0.000 0.902 342 S HN 0.299 nan 8.310 nan 0.000 0.516 343 L N 5.013 126.042 121.223 -0.324 0.000 2.043 343 L HA 0.001 4.341 4.340 0.001 0.000 0.212 343 L C 2.541 179.277 176.870 -0.222 0.000 1.075 343 L CA 2.637 57.181 54.840 -0.493 0.000 0.752 343 L CB -1.431 40.218 42.059 -0.684 0.000 0.891 343 L HN 0.923 nan 8.230 nan 0.000 0.432 344 A N -1.193 121.554 122.820 -0.122 0.000 1.873 344 A HA -0.176 4.144 4.320 0.001 0.000 0.215 344 A C 2.163 179.713 177.584 -0.057 0.000 1.186 344 A CA 1.629 53.639 52.037 -0.044 0.000 0.616 344 A CB -0.576 18.431 19.000 0.012 0.000 0.823 344 A HN 0.443 nan 8.150 nan 0.000 0.442 345 E N -0.811 119.353 120.200 -0.061 0.000 2.274 345 E HA -0.039 4.312 4.350 0.001 0.000 0.194 345 E C 1.751 178.300 176.600 -0.086 0.000 0.996 345 E CA 0.435 56.801 56.400 -0.056 0.000 0.840 345 E CB -0.185 29.491 29.700 -0.041 0.000 0.772 345 E HN 0.475 nan 8.360 nan 0.000 0.491 346 L N 0.959 122.113 121.223 -0.115 0.000 2.095 346 L HA -0.082 4.259 4.340 0.001 0.000 0.204 346 L C 1.951 178.702 176.870 -0.198 0.000 1.080 346 L CA 1.852 56.595 54.840 -0.163 0.000 0.759 346 L CB -0.458 41.506 42.059 -0.158 0.000 0.914 346 L HN 0.153 nan 8.230 nan 0.000 0.439 347 E N -1.024 119.073 120.200 -0.172 0.000 2.268 347 E HA -0.211 4.139 4.350 0.001 0.000 0.195 347 E C 1.892 178.420 176.600 -0.120 0.000 0.995 347 E CA 1.224 57.527 56.400 -0.163 0.000 0.836 347 E CB -0.245 29.367 29.700 -0.147 0.000 0.763 347 E HN 0.444 nan 8.360 nan 0.000 0.491 348 K N 0.062 120.405 120.400 -0.095 0.000 2.044 348 K HA -0.004 4.316 4.320 0.001 0.000 0.204 348 K C 2.301 178.854 176.600 -0.078 0.000 1.049 348 K CA 0.966 57.216 56.287 -0.063 0.000 0.945 348 K CB -0.036 32.441 32.500 -0.038 0.000 0.724 348 K HN -0.051 nan 8.250 nan 0.000 0.440 349 R N 1.649 122.081 120.500 -0.113 0.000 2.115 349 R HA -0.003 4.338 4.340 0.001 0.000 0.230 349 R C 1.625 177.795 176.300 -0.216 0.000 1.111 349 R CA 1.184 57.213 56.100 -0.119 0.000 0.976 349 R CB -0.526 29.702 30.300 -0.120 0.000 0.870 349 R HN 0.140 nan 8.270 nan 0.000 0.445 350 L N 0.285 121.293 121.223 -0.360 0.000 2.650 350 L HA 0.052 4.392 4.340 0.001 0.000 0.235 350 L C 1.517 178.283 176.870 -0.173 0.000 1.149 350 L CA 0.686 55.200 54.840 -0.543 0.000 0.887 350 L CB -0.058 41.656 42.059 -0.574 0.000 1.021 350 L HN 0.099 nan 8.230 nan 0.000 0.441 351 K N -0.177 120.183 120.400 -0.067 0.000 2.334 351 K HA 0.119 4.439 4.320 0.001 0.000 0.195 351 K C 0.261 176.902 176.600 0.067 0.000 1.045 351 K CA 0.102 56.398 56.287 0.014 0.000 1.004 351 K CB 0.427 32.928 32.500 0.002 0.000 0.837 351 K HN 0.351 nan 8.250 nan 0.000 0.510 352 E N 1.412 121.661 120.200 0.080 0.000 2.349 352 E HA 0.032 4.382 4.350 0.001 0.000 0.262 352 E C -0.140 176.557 176.600 0.162 0.000 1.088 352 E CA -0.240 56.220 56.400 0.099 0.000 0.899 352 E CB 0.851 30.597 29.700 0.077 0.000 1.044 352 E HN -0.142 nan 8.360 nan 0.000 0.420 353 T N 1.738 116.337 114.554 0.075 0.000 2.937 353 T HA 0.040 4.390 4.350 0.001 0.000 0.316 353 T C -1.656 173.012 174.700 -0.053 0.000 1.079 353 T CA -1.289 60.813 62.100 0.003 0.000 1.131 353 T CB 0.411 69.270 68.868 -0.016 0.000 1.000 353 T HN 0.282 nan 8.240 nan 0.000 0.549 354 P HA 0.215 nan 4.420 nan 0.000 0.255 354 P C -0.514 176.526 177.300 -0.433 0.000 1.427 354 P CA -0.130 62.764 63.100 -0.343 0.000 0.863 354 P CB -0.362 31.117 31.700 -0.368 0.000 1.444 355 F N 0.713 120.604 119.950 -0.097 0.000 2.378 355 F HA 0.374 4.901 4.527 0.000 0.000 0.325 355 F C 1.086 176.876 175.800 -0.017 0.000 1.097 355 F CA -0.578 57.384 58.000 -0.063 0.000 1.079 355 F CB 0.564 39.503 39.000 -0.102 0.000 1.240 355 F HN -0.216 nan 8.300 nan 0.000 0.519 356 N N 1.953 120.766 118.700 0.190 0.000 2.399 356 N HA 0.292 5.032 4.740 0.001 0.000 0.284 356 N C -2.874 172.700 175.510 0.107 0.000 1.025 356 N CA -1.577 51.544 53.050 0.120 0.000 0.885 356 N CB 1.679 40.222 38.487 0.093 0.000 1.339 356 N HN 0.161 nan 8.380 nan 0.000 0.487 357 P HA 0.079 nan 4.420 nan 0.000 0.262 357 P C -2.398 174.955 177.300 0.087 0.000 1.182 357 P CA -0.551 62.585 63.100 0.060 0.000 0.761 357 P CB -0.343 31.389 31.700 0.054 0.000 0.795 358 P HA 0.122 nan 4.420 nan 0.000 0.271 358 P C -0.092 177.324 177.300 0.193 0.000 1.216 358 P CA -0.168 63.032 63.100 0.167 0.000 0.771 358 P CB 0.743 32.545 31.700 0.170 0.000 0.864 359 K N 2.343 122.873 120.400 0.216 0.000 2.382 359 K HA 0.264 4.584 4.320 0.001 0.000 0.286 359 K C -0.774 175.967 176.600 0.235 0.000 1.062 359 K CA -0.130 56.267 56.287 0.183 0.000 1.000 359 K CB 0.057 32.642 32.500 0.142 0.000 0.954 359 K HN 0.259 nan 8.250 nan 0.000 0.470 360 V N 3.577 123.617 119.914 0.211 0.000 3.007 360 V HA 0.485 4.605 4.120 0.001 0.000 0.311 360 V C -1.564 174.643 176.094 0.189 0.000 1.120 360 V CA -0.597 61.854 62.300 0.252 0.000 0.980 360 V CB 2.308 34.307 31.823 0.292 0.000 1.033 360 V HN 0.945 nan 8.190 nan 0.000 0.429 361 E N 1.701 122.001 120.200 0.166 0.000 2.381 361 E HA 0.364 4.714 4.350 0.001 0.000 0.286 361 E C -1.448 175.182 176.600 0.050 0.000 0.960 361 E CA -0.377 56.081 56.400 0.097 0.000 0.793 361 E CB 2.150 31.884 29.700 0.058 0.000 1.225 361 E HN 0.711 nan 8.360 nan 0.000 0.420 362 S N 1.772 117.482 115.700 0.017 0.000 2.549 362 S HA 0.440 4.911 4.470 0.001 0.000 0.279 362 S C -0.062 174.511 174.600 -0.045 0.000 1.321 362 S CA -0.078 58.097 58.200 -0.043 0.000 1.054 362 S CB 0.475 63.643 63.200 -0.054 0.000 0.899 362 S HN 0.548 nan 8.310 nan 0.000 0.497 363 A N 3.846 126.594 122.820 -0.120 0.000 2.511 363 A HA 0.236 4.557 4.320 0.001 0.000 0.242 363 A C 0.362 177.973 177.584 0.045 0.000 1.069 363 A CA -0.240 51.738 52.037 -0.098 0.000 0.763 363 A CB -0.193 18.636 19.000 -0.286 0.000 1.001 363 A HN 0.949 nan 8.150 nan 0.000 0.498 364 E N 1.616 121.850 120.200 0.056 0.000 2.966 364 E HA 0.203 4.554 4.350 0.001 0.000 0.254 364 E C 1.256 177.963 176.600 0.178 0.000 0.923 364 E CA 1.801 58.253 56.400 0.086 0.000 0.960 364 E CB -0.452 29.282 29.700 0.057 0.000 0.901 364 E HN 1.822 nan 8.360 nan 0.000 0.525 365 G N 2.976 111.848 108.800 0.119 0.000 2.213 365 G HA2 -0.264 3.697 3.960 0.001 0.000 0.236 365 G HA3 -0.264 3.697 3.960 0.001 0.000 0.236 365 G C -0.082 174.791 174.900 -0.045 0.000 0.991 365 G CA -0.030 45.102 45.100 0.053 0.000 0.629 365 G HN 0.410 nan 8.290 nan 0.000 0.517 366 F N 1.831 121.713 119.950 -0.113 0.000 2.432 366 F HA 0.665 5.192 4.527 0.001 0.000 0.329 366 F C -1.531 174.147 175.800 -0.203 0.000 1.076 366 F CA -2.308 55.586 58.000 -0.176 0.000 1.018 366 F CB 1.193 40.067 39.000 -0.211 0.000 1.201 366 F HN -0.137 nan 8.300 nan 0.000 0.489 367 P HA 0.263 nan 4.420 nan 0.000 0.274 367 P C -0.960 176.168 177.300 -0.287 0.000 1.246 367 P CA -0.450 62.520 63.100 -0.217 0.000 0.795 367 P CB 1.097 32.621 31.700 -0.293 0.000 1.006 368 S N -0.257 115.250 115.700 -0.322 0.000 2.689 368 S HA 0.639 5.110 4.470 0.001 0.000 0.306 368 S C -1.116 173.183 174.600 -0.501 0.000 1.104 368 S CA -0.540 57.459 58.200 -0.335 0.000 0.973 368 S CB 0.311 63.419 63.200 -0.155 0.000 1.121 368 S HN 0.293 nan 8.310 nan 0.000 0.523 376 L N 3.683 124.712 121.223 -0.323 0.000 2.395 376 L HA 0.457 4.797 4.340 0.001 0.000 0.269 376 L C 0.409 177.135 176.870 -0.240 0.000 1.133 376 L CA -0.898 53.800 54.840 -0.235 0.000 0.812 376 L CB 0.656 42.636 42.059 -0.133 0.000 1.125 376 L HN 0.642 nan 8.230 nan 0.000 0.452 377 H N 3.020 122.072 119.070 -0.030 0.000 2.764 377 H HA 0.236 4.792 4.556 0.001 0.000 0.341 377 H C -0.446 174.924 175.328 0.070 0.000 1.072 377 H CA 0.141 56.229 56.048 0.067 0.000 1.444 377 H CB 0.842 30.670 29.762 0.109 0.000 1.458 377 H HN 0.619 nan 8.280 nan 0.000 0.572 378 E N 0.325 120.677 120.200 0.254 0.000 2.400 378 E HA 0.446 4.796 4.350 0.001 0.000 0.285 378 E C -0.110 176.585 176.600 0.158 0.000 1.005 378 E CA -0.536 55.974 56.400 0.183 0.000 0.816 378 E CB 0.703 30.479 29.700 0.127 0.000 1.220 378 E HN 0.380 nan 8.360 nan 0.000 0.426 379 A N 2.982 125.862 122.820 0.100 0.000 1.906 379 A HA -0.304 4.017 4.320 0.001 0.000 0.222 379 A C 1.997 179.629 177.584 0.079 0.000 1.282 379 A CA 3.044 55.109 52.037 0.047 0.000 0.675 379 A CB -1.794 17.208 19.000 0.004 0.000 0.838 379 A HN 0.913 nan 8.150 nan 0.000 0.469 380 G N -2.323 106.546 108.800 0.115 0.000 2.491 380 G HA2 -0.308 3.652 3.960 0.001 0.000 0.218 380 G HA3 -0.308 3.652 3.960 0.001 0.000 0.218 380 G C 1.600 176.629 174.900 0.216 0.000 1.180 380 G CA 1.501 46.711 45.100 0.185 0.000 0.774 380 G HN 0.659 nan 8.290 nan 0.000 0.562 381 Y N 1.700 122.003 120.300 0.006 0.000 2.242 381 Y HA -0.035 4.515 4.550 0.001 0.000 0.291 381 Y C 2.380 178.238 175.900 -0.070 0.000 1.137 381 Y CA 1.695 59.618 58.100 -0.295 0.000 1.181 381 Y CB -0.095 38.045 38.460 -0.535 0.000 0.989 381 Y HN 0.191 nan 8.280 nan 0.000 0.527 382 D N 0.001 120.386 120.400 -0.026 0.000 2.117 382 D HA -0.149 4.492 4.640 0.001 0.000 0.197 382 D C 2.301 178.551 176.300 -0.082 0.000 0.987 382 D CA 1.436 55.390 54.000 -0.076 0.000 0.829 382 D CB -0.552 40.273 40.800 0.041 0.000 0.961 382 D HN 0.445 nan 8.370 nan 0.000 0.460 383 A N 0.242 123.070 122.820 0.015 0.000 1.851 383 A HA -0.252 4.069 4.320 0.001 0.000 0.216 383 A C 2.241 179.910 177.584 0.142 0.000 1.195 383 A CA 1.705 53.795 52.037 0.088 0.000 0.622 383 A CB -1.351 17.743 19.000 0.157 0.000 0.831 383 A HN 0.391 nan 8.150 nan 0.000 0.444 384 Y N 0.566 120.877 120.300 0.017 0.000 2.114 384 Y HA -0.246 4.304 4.550 0.001 0.000 0.282 384 Y C 2.020 177.933 175.900 0.021 0.000 1.165 384 Y CA 1.879 60.029 58.100 0.083 0.000 1.148 384 Y CB -0.160 38.288 38.460 -0.021 0.000 0.972 384 Y HN 0.251 nan 8.280 nan 0.000 0.504 385 I N -0.035 120.363 120.570 -0.287 0.000 2.226 385 I HA -0.281 3.889 4.170 0.001 0.000 0.245 385 I C 2.248 178.206 176.117 -0.264 0.000 1.100 385 I CA 1.906 62.973 61.300 -0.389 0.000 1.374 385 I CB -1.703 35.993 38.000 -0.507 0.000 1.057 385 I HN 0.294 nan 8.210 nan 0.000 0.413 386 T N 0.857 115.306 114.554 -0.174 0.000 2.684 386 T HA -0.142 4.208 4.350 0.001 0.000 0.267 386 T C 1.965 176.596 174.700 -0.115 0.000 1.036 386 T CA 1.595 63.625 62.100 -0.116 0.000 1.148 386 T CB -0.788 68.055 68.868 -0.042 0.000 0.863 386 T HN 0.529 nan 8.240 nan 0.000 0.436 387 G N 1.504 110.251 108.800 -0.089 0.000 2.446 387 G HA2 -0.166 3.794 3.960 0.001 0.000 0.217 387 G HA3 -0.166 3.794 3.960 0.001 0.000 0.217 387 G C 1.464 176.075 174.900 -0.480 0.000 1.168 387 G CA 0.666 45.551 45.100 -0.358 0.000 0.771 387 G HN 0.476 nan 8.290 nan 0.000 0.551 388 L N -0.067 120.935 121.223 -0.367 0.000 2.141 388 L HA -0.061 4.280 4.340 0.001 0.000 0.209 388 L C 2.981 179.696 176.870 -0.257 0.000 1.094 388 L CA 0.375 55.032 54.840 -0.304 0.000 0.763 388 L CB -0.529 41.361 42.059 -0.282 0.000 0.908 388 L HN 0.247 nan 8.230 nan 0.000 0.437 389 C N -0.432 118.721 119.300 -0.244 0.000 2.453 389 C HA -0.192 4.269 4.460 0.001 0.000 0.277 389 C C 2.739 177.575 174.990 -0.258 0.000 1.262 389 C CA 0.445 59.312 59.018 -0.251 0.000 1.718 389 C CB -0.769 26.835 27.740 -0.226 0.000 2.031 389 C HN 0.579 nan 8.230 nan 0.000 0.480 390 F N 1.911 121.641 119.950 -0.367 0.000 2.069 390 F HA -0.141 4.386 4.527 0.001 0.000 0.298 390 F C 2.016 177.590 175.800 -0.376 0.000 1.113 390 F CA 1.637 59.391 58.000 -0.410 0.000 1.214 390 F CB -0.657 38.052 39.000 -0.485 0.000 0.978 390 F HN 0.175 nan 8.300 nan 0.000 0.474 391 I N -0.306 119.909 120.570 -0.591 0.000 2.142 391 I HA -0.338 3.833 4.170 0.001 0.000 0.240 391 I C 2.565 178.476 176.117 -0.343 0.000 1.078 391 I CA 1.558 62.514 61.300 -0.574 0.000 1.343 391 I CB -0.953 36.826 38.000 -0.369 0.000 1.046 391 I HN 0.083 nan 8.210 nan 0.000 0.405 392 S N 0.535 116.105 115.700 -0.216 0.000 2.372 392 S HA -0.266 4.205 4.470 0.001 0.000 0.227 392 S C 2.025 176.653 174.600 0.046 0.000 1.044 392 S CA 1.766 59.928 58.200 -0.065 0.000 1.050 392 S CB -0.331 62.794 63.200 -0.124 0.000 0.901 392 S HN 0.346 nan 8.310 nan 0.000 0.447 393 M N 0.615 120.125 119.600 -0.150 0.000 2.099 393 M HA -0.088 4.393 4.480 0.001 0.000 0.262 393 M C 2.582 178.950 176.300 0.114 0.000 1.067 393 M CA 1.433 56.723 55.300 -0.017 0.000 1.124 393 M CB -0.653 31.534 32.600 -0.688 0.000 1.353 393 M HN 0.416 nan 8.290 nan 0.000 0.410 394 A N 1.182 123.798 122.820 -0.340 0.000 1.851 394 A HA -0.213 4.107 4.320 0.001 0.000 0.216 394 A C 1.820 179.329 177.584 -0.124 0.000 1.195 394 A CA 2.094 53.923 52.037 -0.345 0.000 0.622 394 A CB -1.056 17.461 19.000 -0.805 0.000 0.831 394 A HN 0.485 nan 8.150 nan 0.000 0.444 395 N N -1.151 117.465 118.700 -0.140 0.000 2.060 395 N HA -0.242 4.499 4.740 0.001 0.000 0.195 395 N C 1.565 177.107 175.510 0.052 0.000 1.028 395 N CA 1.950 54.967 53.050 -0.055 0.000 0.861 395 N CB -0.827 37.654 38.487 -0.010 0.000 1.029 395 N HN 0.675 nan 8.380 nan 0.000 0.428 396 Y N 1.894 122.224 120.300 0.050 0.000 2.114 396 Y HA -0.162 4.389 4.550 0.001 0.000 0.282 396 Y C 2.250 178.184 175.900 0.056 0.000 1.165 396 Y CA 1.319 59.443 58.100 0.040 0.000 1.148 396 Y CB -0.657 37.909 38.460 0.176 0.000 0.972 396 Y HN 0.010 nan 8.280 nan 0.000 0.504 397 L N -0.258 120.998 121.223 0.054 0.000 2.064 397 L HA -0.305 4.035 4.340 0.001 0.000 0.216 397 L C 2.696 179.579 176.870 0.020 0.000 1.077 397 L CA 1.540 56.403 54.840 0.038 0.000 0.766 397 L CB -1.355 40.758 42.059 0.090 0.000 0.890 397 L HN 0.468 nan 8.230 nan 0.000 0.435 398 G N -0.499 108.271 108.800 -0.050 0.000 2.448 398 G HA2 -0.264 3.697 3.960 0.001 0.000 0.219 398 G HA3 -0.264 3.697 3.960 0.001 0.000 0.219 398 G C 1.714 176.540 174.900 -0.124 0.000 1.127 398 G CA 0.895 45.957 45.100 -0.064 0.000 0.766 398 G HN 0.543 nan 8.290 nan 0.000 0.552 399 S N 0.289 115.828 115.700 -0.270 0.000 2.440 399 S HA -0.042 4.429 4.470 0.001 0.000 0.238 399 S C 1.880 176.180 174.600 -0.500 0.000 1.010 399 S CA 0.834 58.785 58.200 -0.415 0.000 0.972 399 S CB -0.532 62.309 63.200 -0.598 0.000 0.774 399 S HN 0.284 nan 8.310 nan 0.000 0.501 400 F N 1.640 121.428 119.950 -0.271 0.000 2.615 400 F HA 0.386 4.913 4.527 0.001 0.000 0.297 400 F C 1.220 176.938 175.800 -0.136 0.000 1.124 400 F CA -0.265 57.608 58.000 -0.212 0.000 1.451 400 F CB -0.329 38.527 39.000 -0.241 0.000 1.103 400 F HN 0.102 nan 8.300 nan 0.000 0.569 401 L N 0.138 121.372 121.223 0.018 0.000 2.474 401 L HA 0.180 4.521 4.340 0.001 0.000 0.259 401 L C 0.425 177.282 176.870 -0.022 0.000 1.232 401 L CA -0.272 54.568 54.840 0.000 0.000 0.821 401 L CB 0.391 42.446 42.059 -0.007 0.000 1.108 401 L HN -0.011 nan 8.230 nan 0.000 0.495 402 S N -0.022 115.670 115.700 -0.014 0.000 2.775 402 S HA 0.529 4.999 4.470 0.001 0.000 0.277 402 S C -2.177 172.417 174.600 -0.010 0.000 1.156 402 S CA -1.168 57.021 58.200 -0.017 0.000 1.081 402 S CB 0.889 64.081 63.200 -0.015 0.000 1.054 402 S HN 0.469 nan 8.310 nan 0.000 0.482 403 P HA 0.416 nan 4.420 nan 0.000 0.275 403 P C -2.910 174.377 177.300 -0.021 0.000 1.228 403 P CA -1.366 61.725 63.100 -0.014 0.000 0.786 403 P CB -0.322 31.375 31.700 -0.005 0.000 0.927 404 P HA 0.111 nan 4.420 nan 0.000 0.271 404 P C -0.402 176.877 177.300 -0.035 0.000 1.233 404 P CA -0.161 62.903 63.100 -0.060 0.000 0.764 404 P CB 0.437 32.075 31.700 -0.103 0.000 0.825 405 K N 2.857 123.243 120.400 -0.023 0.000 2.174 405 K HA 0.364 4.684 4.320 0.001 0.000 0.275 405 K C 0.727 177.325 176.600 -0.003 0.000 1.015 405 K CA -0.658 55.632 56.287 0.005 0.000 0.933 405 K CB 0.941 33.457 32.500 0.027 0.000 1.025 405 K HN 0.230 nan 8.250 nan 0.000 0.463 406 I N 0.352 120.942 120.570 0.032 0.000 2.876 406 I HA -0.088 4.083 4.170 0.001 0.000 0.264 406 I C 0.802 176.959 176.117 0.068 0.000 1.204 406 I CA 0.467 61.793 61.300 0.043 0.000 1.485 406 I CB -0.039 37.998 38.000 0.062 0.000 1.103 406 I HN 0.678 nan 8.210 nan 0.000 0.446 407 H N 1.577 120.625 119.070 -0.038 0.000 2.589 407 H HA 0.445 5.001 4.556 0.001 0.000 0.335 407 H C -1.533 173.730 175.328 -0.108 0.000 1.019 407 H CA -0.418 55.558 56.048 -0.120 0.000 1.213 407 H CB 1.850 31.478 29.762 -0.225 0.000 1.472 407 H HN -0.238 nan 8.280 nan 0.000 0.508 408 V N 4.790 124.295 119.914 -0.682 0.000 2.357 408 V HA 0.095 4.215 4.120 0.001 0.000 0.284 408 V C 0.706 176.447 176.094 -0.588 0.000 1.018 408 V CA -0.547 61.473 62.300 -0.467 0.000 0.841 408 V CB 1.294 32.973 31.823 -0.241 0.000 0.991 408 V HN 0.848 nan 8.190 nan 0.000 0.437 409 S N 4.235 119.747 115.700 -0.314 0.000 2.573 409 S HA 0.307 4.777 4.470 0.001 0.000 0.277 409 S C 1.520 176.162 174.600 0.071 0.000 1.346 409 S CA 0.241 58.419 58.200 -0.036 0.000 1.034 409 S CB 1.320 64.615 63.200 0.158 0.000 0.879 409 S HN 1.036 nan 8.310 nan 0.000 0.528 410 A N 4.037 126.995 122.820 0.230 0.000 2.121 410 A HA 0.019 4.339 4.320 0.001 0.000 0.218 410 A C 1.978 179.744 177.584 0.303 0.000 1.154 410 A CA 0.952 53.164 52.037 0.293 0.000 0.679 410 A CB -0.349 18.875 19.000 0.374 0.000 0.795 410 A HN 0.908 nan 8.150 nan 0.000 0.458 411 R N -0.048 120.599 120.500 0.246 0.000 2.317 411 R HA 0.157 4.497 4.340 0.001 0.000 0.208 411 R C 0.810 177.206 176.300 0.160 0.000 0.914 411 R CA 0.368 56.604 56.100 0.226 0.000 1.060 411 R CB 0.002 30.415 30.300 0.188 0.000 1.015 411 R HN 0.358 nan 8.270 nan 0.000 0.498 412 S N 1.672 117.442 115.700 0.117 0.000 2.579 412 S HA -0.027 4.443 4.470 0.001 0.000 0.275 412 S C 1.389 175.996 174.600 0.011 0.000 1.345 412 S CA -0.385 57.847 58.200 0.053 0.000 1.031 412 S CB 0.842 64.051 63.200 0.014 0.000 0.892 412 S HN 0.412 nan 8.310 nan 0.000 0.529 413 K N 3.356 123.754 120.400 -0.003 0.000 2.288 413 K HA -0.009 4.312 4.320 0.001 0.000 0.201 413 K C 1.749 178.310 176.600 -0.065 0.000 1.048 413 K CA 1.101 57.365 56.287 -0.038 0.000 0.956 413 K CB -0.464 32.023 32.500 -0.021 0.000 0.746 413 K HN 0.639 nan 8.250 nan 0.000 0.461 414 L N 1.149 122.353 121.223 -0.030 0.000 2.265 414 L HA -0.061 4.279 4.340 0.001 0.000 0.215 414 L C 2.244 179.154 176.870 0.066 0.000 1.117 414 L CA 0.886 55.729 54.840 0.004 0.000 0.782 414 L CB -0.357 41.715 42.059 0.022 0.000 0.914 414 L HN 0.194 nan 8.230 nan 0.000 0.441 415 I N -1.156 119.401 120.570 -0.023 0.000 3.228 415 I HA -0.102 4.068 4.170 0.001 0.000 0.279 415 I C 2.093 177.935 176.117 -0.459 0.000 1.221 415 I CA 0.381 61.669 61.300 -0.020 0.000 1.458 415 I CB -0.155 37.830 38.000 -0.024 0.000 1.105 415 I HN 0.227 nan 8.210 nan 0.000 0.445 416 E N 1.734 121.540 120.200 -0.657 0.000 2.130 416 E HA -0.199 4.151 4.350 0.001 0.000 0.196 416 E C -0.717 175.606 176.600 -0.462 0.000 0.998 416 E CA 1.382 57.285 56.400 -0.828 0.000 0.806 416 E CB -0.845 28.637 29.700 -0.363 0.000 0.738 416 E HN 0.428 nan 8.360 nan 0.000 0.459 417 P HA -0.147 nan 4.420 nan 0.000 0.226 417 P C 0.430 177.417 177.300 -0.521 0.000 1.146 417 P CA 1.219 64.037 63.100 -0.471 0.000 0.773 417 P CB -0.080 31.233 31.700 -0.645 0.000 0.772 418 F N -2.596 117.317 119.950 -0.062 0.000 2.731 418 F HA 0.230 4.758 4.527 0.001 0.000 0.298 418 F C 1.478 177.385 175.800 0.179 0.000 1.106 418 F CA -0.523 57.512 58.000 0.058 0.000 1.329 418 F CB -0.543 38.507 39.000 0.084 0.000 1.100 418 F HN -0.236 nan 8.300 nan 0.000 0.592 419 F N 1.720 121.756 119.950 0.142 0.000 2.586 419 F HA -0.046 4.481 4.527 0.001 0.000 0.344 419 F C 1.026 176.849 175.800 0.038 0.000 1.188 419 F CA -0.377 57.662 58.000 0.066 0.000 1.359 419 F CB 0.138 39.163 39.000 0.043 0.000 1.129 419 F HN 0.009 nan 8.300 nan 0.000 0.609 420 N N 2.151 120.963 118.700 0.187 0.000 2.689 420 N HA -0.228 4.512 4.740 0.001 0.000 0.263 420 N C -1.091 174.471 175.510 0.087 0.000 0.987 420 N CA 1.035 54.137 53.050 0.087 0.000 0.782 420 N CB -0.786 37.745 38.487 0.072 0.000 0.903 420 N HN 0.472 nan 8.380 nan 0.000 0.547 421 K N 0.670 121.127 120.400 0.096 0.000 2.578 421 K HA 0.478 4.799 4.320 0.001 0.000 0.250 421 K C -0.176 176.480 176.600 0.095 0.000 0.955 421 K CA -0.449 55.894 56.287 0.093 0.000 0.825 421 K CB 1.698 34.266 32.500 0.114 0.000 1.151 421 K HN 0.028 nan 8.250 nan 0.000 0.432 422 L N 2.183 123.462 121.223 0.094 0.000 2.313 422 L HA 0.575 4.915 4.340 0.001 0.000 0.268 422 L C -0.594 176.366 176.870 0.150 0.000 1.010 422 L CA -1.167 53.745 54.840 0.120 0.000 0.814 422 L CB 0.973 43.105 42.059 0.123 0.000 1.304 422 L HN 0.463 nan 8.230 nan 0.000 0.441 423 F N 1.393 121.363 119.950 0.033 0.000 2.404 423 F HA 0.301 4.829 4.527 0.001 0.000 0.354 423 F C 0.098 175.924 175.800 0.042 0.000 1.122 423 F CA -0.266 57.751 58.000 0.028 0.000 1.080 423 F CB 0.906 39.909 39.000 0.006 0.000 1.131 423 F HN 0.211 nan 8.300 nan 0.000 0.471 424 L N 4.990 125.996 121.223 -0.362 0.000 2.738 424 L HA 0.212 4.552 4.340 0.001 0.000 0.178 424 L C 1.183 177.847 176.870 -0.343 0.000 1.281 424 L CA 0.906 55.629 54.840 -0.194 0.000 0.864 424 L CB -0.018 41.978 42.059 -0.106 0.000 1.224 424 L HN 0.599 nan 8.230 nan 0.000 0.520 425 M N -1.430 117.880 119.600 -0.484 0.000 2.296 425 M HA 0.210 4.690 4.480 0.001 0.000 0.291 425 M C 0.319 176.220 176.300 -0.664 0.000 1.013 425 M CA 0.241 55.288 55.300 -0.422 0.000 1.089 425 M CB 1.043 33.552 32.600 -0.151 0.000 1.677 425 M HN 0.073 nan 8.290 nan 0.000 0.584 426 R N -0.111 119.920 120.500 -0.782 0.000 2.846 426 R HA 0.537 4.878 4.340 0.001 0.000 0.263 426 R C -0.861 175.113 176.300 -0.543 0.000 1.080 426 R CA -0.750 55.001 56.100 -0.581 0.000 0.961 426 R CB 1.991 32.186 30.300 -0.175 0.000 1.231 426 R HN -0.151 nan 8.270 nan 0.000 0.465 427 V N 2.709 122.571 119.914 -0.087 0.000 2.557 427 V HA 0.036 4.157 4.120 0.001 0.000 0.301 427 V C 0.704 176.783 176.094 -0.025 0.000 1.026 427 V CA 0.760 63.092 62.300 0.053 0.000 1.137 427 V CB 0.174 32.073 31.823 0.128 0.000 0.917 427 V HN 0.586 nan 8.190 nan 0.000 0.484 428 M N 5.124 124.717 119.600 -0.012 0.000 2.253 428 M HA 0.503 4.983 4.480 0.001 0.000 0.314 428 M C -0.942 175.369 176.300 0.018 0.000 1.019 428 M CA -0.604 54.688 55.300 -0.014 0.000 0.932 428 M CB 1.604 34.186 32.600 -0.030 0.000 1.606 428 M HN 0.486 nan 8.290 nan 0.000 0.430 429 D N 4.312 124.719 120.400 0.011 0.000 2.304 429 D HA 0.419 5.060 4.640 0.001 0.000 0.247 429 D C -0.137 176.168 176.300 0.009 0.000 1.089 429 D CA 0.045 54.056 54.000 0.017 0.000 0.910 429 D CB 1.533 42.339 40.800 0.010 0.000 1.199 429 D HN 0.489 nan 8.370 nan 0.000 0.426 430 I N 0.000 120.577 120.570 0.011 0.000 2.984 430 I HA 0.000 4.170 4.170 0.001 0.000 0.288 430 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 430 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 430 I HN 0.000 nan 8.210 nan 0.000 0.494