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 3k2b_1_H DATA FIRST_RESID 0 DATA SEQUENCE KLKVAINGFG RIGRNFLRHG RKDSPLDIIA INDTGXGVKQ ASHLLKYDST DATA SEQUENCE LGIFDADVKP GETAISVDGK IIQVVSNRNP SLLPWKELGI DIVIEGTGVF DATA SEQUENCE VDREGAGKHI EAGAKKVIIT APKGDIPTYV VGVNADAYSH DEPIISNASC DATA SEQUENCE TTNCLAPFVK VLDQKFGIIK GTMTTTHSYT GDQRLLDASX HRDLRRARAA DATA SEQUENCE ALNIVPTSTG AAKAVALVLP NLKGKLNGIA LRVPTPNVSV VDLVVQVSKK DATA SEQUENCE TFAEEVNAAF RDSAEKELKG ILDVCDEPLV SVDFRCSDFS TTIDSSLTMV DATA SEQUENCE MGDDMVKVIA WYDNEWGYSQ RVVDLADIVA NNW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 K HA 0.000 nan 4.320 nan 0.000 0.191 0 K C 0.000 176.545 176.600 -0.091 0.000 0.988 0 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 0 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 1 L N 3.556 124.689 121.223 -0.150 0.000 2.262 1 L HA 0.294 4.634 4.340 -0.000 0.000 0.288 1 L C -0.573 176.182 176.870 -0.190 0.000 1.035 1 L CA -0.004 54.688 54.840 -0.247 0.000 0.820 1 L CB 1.085 42.895 42.059 -0.415 0.000 1.204 1 L HN -0.046 nan 8.230 nan 0.000 0.424 2 K N 2.640 122.947 120.400 -0.154 0.000 2.383 2 K HA 0.384 4.704 4.320 -0.000 0.000 0.286 2 K C -0.422 176.085 176.600 -0.155 0.000 1.051 2 K CA -0.238 55.980 56.287 -0.115 0.000 0.974 2 K CB 1.530 33.988 32.500 -0.070 0.000 0.968 2 K HN 0.334 nan 8.250 nan 0.000 0.475 3 V N 2.076 121.912 119.914 -0.130 0.000 2.628 3 V HA 0.695 4.815 4.120 -0.000 0.000 0.306 3 V C -0.797 175.204 176.094 -0.156 0.000 1.045 3 V CA -0.539 61.667 62.300 -0.156 0.000 0.905 3 V CB 1.645 33.417 31.823 -0.085 0.000 0.997 3 V HN 0.917 nan 8.190 nan 0.000 0.436 4 A N 6.282 128.922 122.820 -0.299 0.000 2.269 4 A HA 0.894 5.214 4.320 -0.000 0.000 0.327 4 A C -0.593 176.858 177.584 -0.221 0.000 1.112 4 A CA -0.727 51.093 52.037 -0.361 0.000 0.865 4 A CB 1.022 19.419 19.000 -1.006 0.000 1.227 4 A HN 0.864 nan 8.150 nan 0.000 0.498 5 I N 1.599 122.127 120.570 -0.071 0.000 2.583 5 I HA 0.161 4.331 4.170 -0.000 0.000 0.276 5 I C -0.712 175.497 176.117 0.153 0.000 1.089 5 I CA -0.421 60.911 61.300 0.053 0.000 1.103 5 I CB 1.357 39.476 38.000 0.198 0.000 1.209 5 I HN 0.633 nan 8.210 nan 0.000 0.484 6 N N 3.909 122.692 118.700 0.139 0.000 2.472 6 N HA 0.559 5.299 4.740 -0.000 0.000 0.277 6 N C 0.164 175.840 175.510 0.276 0.000 1.081 6 N CA 0.753 53.996 53.050 0.321 0.000 0.973 6 N CB 1.140 39.914 38.487 0.479 0.000 1.105 6 N HN 0.791 nan 8.380 nan 0.000 0.470 7 G N 2.766 111.739 108.800 0.288 0.000 3.129 7 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.385 7 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.385 7 G C -0.766 174.313 174.900 0.299 0.000 1.046 7 G CA -0.692 44.551 45.100 0.238 0.000 0.933 7 G HN 0.519 nan 8.290 nan 0.000 0.424 8 F N 4.133 124.145 119.950 0.103 0.000 2.611 8 F HA 0.572 5.099 4.527 -0.000 0.000 0.321 8 F C 1.026 176.873 175.800 0.079 0.000 1.208 8 F CA -0.266 57.791 58.000 0.095 0.000 1.249 8 F CB 0.028 39.087 39.000 0.098 0.000 1.514 8 F HN 0.614 nan 8.300 nan 0.000 0.561 9 G N 1.633 110.427 108.800 -0.010 0.000 3.019 9 G HA2 0.189 4.149 3.960 -0.000 0.000 0.152 9 G HA3 0.189 4.149 3.960 -0.000 0.000 0.152 9 G C 0.989 175.811 174.900 -0.130 0.000 1.320 9 G CA -0.344 44.713 45.100 -0.071 0.000 1.013 9 G HN 0.108 nan 8.290 nan 0.000 0.593 10 R N -0.314 120.155 120.500 -0.053 0.000 2.127 10 R HA -0.052 4.288 4.340 -0.000 0.000 0.228 10 R C 2.461 178.753 176.300 -0.014 0.000 1.125 10 R CA 0.974 57.054 56.100 -0.032 0.000 0.904 10 R CB -1.331 28.975 30.300 0.010 0.000 0.831 10 R HN 0.402 nan 8.270 nan 0.000 0.431 11 I N 0.501 121.087 120.570 0.026 0.000 2.264 11 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 11 I C 2.384 178.559 176.117 0.096 0.000 1.111 11 I CA 1.595 62.941 61.300 0.078 0.000 1.382 11 I CB -1.938 36.115 38.000 0.088 0.000 1.060 11 I HN 0.289 nan 8.210 nan 0.000 0.418 12 G N 1.173 110.007 108.800 0.057 0.000 2.545 12 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.217 12 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.217 12 G C 1.882 176.819 174.900 0.061 0.000 1.218 12 G CA 0.580 45.758 45.100 0.130 0.000 0.787 12 G HN 0.324 nan 8.290 nan 0.000 0.571 13 R N 0.021 120.342 120.500 -0.298 0.000 2.092 13 R HA -0.002 4.338 4.340 -0.000 0.000 0.231 13 R C 2.435 178.640 176.300 -0.158 0.000 1.119 13 R CA 0.890 56.751 56.100 -0.397 0.000 0.970 13 R CB -0.343 29.605 30.300 -0.587 0.000 0.864 13 R HN 0.279 nan 8.270 nan 0.000 0.440 14 N N 0.671 119.334 118.700 -0.061 0.000 2.084 14 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 14 N C 1.591 177.060 175.510 -0.068 0.000 1.030 14 N CA 1.174 54.218 53.050 -0.009 0.000 0.849 14 N CB -0.248 38.279 38.487 0.066 0.000 1.012 14 N HN 0.084 nan 8.380 nan 0.000 0.423 15 F N 2.136 122.011 119.950 -0.124 0.000 2.069 15 F HA -0.113 4.414 4.527 -0.000 0.000 0.298 15 F C 2.344 178.079 175.800 -0.107 0.000 1.113 15 F CA 1.003 58.926 58.000 -0.128 0.000 1.214 15 F CB -0.777 38.191 39.000 -0.053 0.000 0.978 15 F HN -0.020 nan 8.300 nan 0.000 0.474 16 L N 0.587 121.695 121.223 -0.193 0.000 2.042 16 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 16 L C 1.088 177.803 176.870 -0.258 0.000 1.076 16 L CA 1.228 55.934 54.840 -0.223 0.000 0.749 16 L CB -0.334 41.784 42.059 0.099 0.000 0.893 16 L HN 0.016 nan 8.230 nan 0.000 0.432 17 R N -0.533 119.779 120.500 -0.312 0.000 2.878 17 R HA 0.024 4.364 4.340 -0.000 0.000 0.239 17 R C 0.243 176.448 176.300 -0.159 0.000 1.515 17 R CA 0.462 56.334 56.100 -0.380 0.000 1.210 17 R CB -0.334 29.622 30.300 -0.573 0.000 1.209 17 R HN 0.391 nan 8.270 nan 0.000 0.610 18 H N -0.044 118.963 119.070 -0.106 0.000 4.612 18 H HA -0.182 4.374 4.556 -0.000 0.000 0.096 18 H C 1.380 176.745 175.328 0.062 0.000 0.603 18 H CA 1.656 57.727 56.048 0.039 0.000 1.135 18 H CB -1.173 28.732 29.762 0.239 0.000 0.484 18 H HN 0.626 nan 8.280 nan 0.000 0.715 19 G N 0.884 109.754 108.800 0.117 0.000 2.880 19 G HA2 0.073 4.033 3.960 -0.000 0.000 0.209 19 G HA3 0.073 4.033 3.960 -0.000 0.000 0.209 19 G C 0.462 175.364 174.900 0.003 0.000 1.157 19 G CA -0.021 45.133 45.100 0.091 0.000 0.779 19 G HN 0.136 nan 8.290 nan 0.000 0.539 20 R N 1.144 121.615 120.500 -0.049 0.000 2.490 20 R HA 0.212 4.552 4.340 -0.000 0.000 0.280 20 R C -0.060 176.197 176.300 -0.070 0.000 1.077 20 R CA -0.308 55.753 56.100 -0.065 0.000 1.065 20 R CB 0.648 30.891 30.300 -0.094 0.000 1.003 20 R HN 0.186 nan 8.270 nan 0.000 0.470 21 K N 3.680 124.048 120.400 -0.054 0.000 2.307 21 K HA -0.038 4.282 4.320 -0.000 0.000 0.285 21 K C -0.229 176.337 176.600 -0.057 0.000 1.073 21 K CA 0.109 56.365 56.287 -0.051 0.000 0.996 21 K CB -0.037 32.442 32.500 -0.036 0.000 0.994 21 K HN 0.622 nan 8.250 nan 0.000 0.452 22 D N 1.990 122.349 120.400 -0.068 0.000 3.783 22 D HA -0.197 4.443 4.640 -0.000 0.000 0.188 22 D C -0.318 175.947 176.300 -0.058 0.000 1.235 22 D CA 0.625 54.587 54.000 -0.064 0.000 0.815 22 D CB -0.694 40.075 40.800 -0.052 0.000 0.923 22 D HN 0.474 nan 8.370 nan 0.000 0.462 23 S N 0.551 116.210 115.700 -0.068 0.000 2.614 23 S HA 0.448 4.918 4.470 -0.000 0.000 0.265 23 S C -2.182 172.381 174.600 -0.061 0.000 1.303 23 S CA -1.316 56.846 58.200 -0.064 0.000 1.000 23 S CB 1.487 64.641 63.200 -0.077 0.000 0.935 23 S HN 0.110 nan 8.310 nan 0.000 0.551 24 P HA 0.348 nan 4.420 nan 0.000 0.246 24 P C -0.929 176.319 177.300 -0.086 0.000 1.675 24 P CA 0.434 63.498 63.100 -0.059 0.000 0.908 24 P CB -0.438 31.235 31.700 -0.044 0.000 1.890 25 L N -0.391 120.781 121.223 -0.084 0.000 2.671 25 L HA 0.580 4.920 4.340 -0.000 0.000 0.259 25 L C -1.241 175.581 176.870 -0.080 0.000 1.021 25 L CA -0.777 54.007 54.840 -0.094 0.000 0.871 25 L CB 2.944 44.954 42.059 -0.082 0.000 1.472 25 L HN -0.185 nan 8.230 nan 0.000 0.410 26 D N 0.978 121.332 120.400 -0.076 0.000 2.871 26 D HA 0.352 4.992 4.640 -0.000 0.000 0.209 26 D C -0.287 175.985 176.300 -0.047 0.000 1.292 26 D CA -0.488 53.478 54.000 -0.056 0.000 0.869 26 D CB 1.456 42.228 40.800 -0.046 0.000 1.663 26 D HN 0.196 nan 8.370 nan 0.000 0.557 27 I N 3.048 123.600 120.570 -0.030 0.000 2.425 27 I HA 0.253 4.423 4.170 -0.000 0.000 0.171 27 I C 1.896 178.005 176.117 -0.014 0.000 1.405 27 I CA 0.219 61.511 61.300 -0.014 0.000 0.589 27 I CB -0.322 37.681 38.000 0.005 0.000 1.869 27 I HN 0.795 nan 8.210 nan 0.000 1.105 28 I N -2.664 117.907 120.570 0.001 0.000 5.446 28 I HA 0.083 4.253 4.170 -0.000 0.000 0.316 28 I C -0.577 175.561 176.117 0.036 0.000 0.798 28 I CA 0.567 61.876 61.300 0.014 0.000 1.723 28 I CB -0.126 37.880 38.000 0.010 0.000 2.748 28 I HN 0.583 nan 8.210 nan 0.000 0.908 29 A N 1.803 124.654 122.820 0.051 0.000 2.572 29 A HA 0.865 5.184 4.320 -0.000 0.000 0.295 29 A C -1.401 176.237 177.584 0.091 0.000 1.072 29 A CA -0.413 51.686 52.037 0.103 0.000 0.691 29 A CB 1.769 20.924 19.000 0.257 0.000 1.291 29 A HN 0.177 nan 8.150 nan 0.000 0.404 30 I N 1.145 121.749 120.570 0.056 0.000 2.569 30 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 30 I C -0.797 175.365 176.117 0.075 0.000 1.088 30 I CA -0.643 60.653 61.300 -0.007 0.000 1.047 30 I CB 2.505 40.285 38.000 -0.366 0.000 1.237 30 I HN 0.720 nan 8.210 nan 0.000 0.421 31 N N 4.138 122.952 118.700 0.190 0.000 2.314 31 N HA 0.482 5.222 4.740 -0.000 0.000 0.294 31 N C -1.822 173.800 175.510 0.186 0.000 1.029 31 N CA -0.330 52.827 53.050 0.178 0.000 0.845 31 N CB 1.822 40.461 38.487 0.254 0.000 1.321 31 N HN 0.613 nan 8.380 nan 0.000 0.481 32 D N 0.998 121.483 120.400 0.142 0.000 2.878 32 D HA 0.069 4.709 4.640 -0.000 0.000 0.211 32 D C 0.611 176.981 176.300 0.117 0.000 1.271 32 D CA -0.227 53.871 54.000 0.164 0.000 0.845 32 D CB 1.479 42.413 40.800 0.223 0.000 1.679 32 D HN 0.665 nan 8.370 nan 0.000 0.536 33 T N 0.298 114.915 114.554 0.106 0.000 2.802 33 T HA -0.046 4.304 4.350 -0.000 0.000 0.269 33 T C 1.250 175.992 174.700 0.070 0.000 1.062 33 T CA 1.122 63.267 62.100 0.075 0.000 1.133 33 T CB -0.294 68.611 68.868 0.062 0.000 0.852 33 T HN 0.368 nan 8.240 nan 0.000 0.485 37 V N 1.372 121.313 119.914 0.046 0.000 2.759 37 V HA -0.115 4.005 4.120 -0.000 0.000 0.256 37 V C 2.953 179.084 176.094 0.063 0.000 1.080 37 V CA 2.263 64.589 62.300 0.043 0.000 1.101 37 V CB -0.493 31.346 31.823 0.025 0.000 0.698 37 V HN 0.810 nan 8.190 nan 0.000 0.477 38 K N 0.995 121.431 120.400 0.061 0.000 2.001 38 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 38 K C 1.848 178.510 176.600 0.104 0.000 1.048 38 K CA 1.599 57.925 56.287 0.065 0.000 0.932 38 K CB -0.770 31.753 32.500 0.038 0.000 0.715 38 K HN 0.502 nan 8.250 nan 0.000 0.437 39 Q N 0.863 120.733 119.800 0.116 0.000 2.020 39 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 39 Q C 2.370 178.511 176.000 0.235 0.000 0.982 39 Q CA 1.719 57.622 55.803 0.166 0.000 0.838 39 Q CB -0.475 28.352 28.738 0.149 0.000 0.899 39 Q HN 0.534 nan 8.270 nan 0.000 0.423 40 A N 0.670 123.633 122.820 0.238 0.000 2.104 40 A HA -0.274 4.046 4.320 -0.000 0.000 0.223 40 A C 2.147 179.918 177.584 0.312 0.000 1.164 40 A CA 2.000 54.236 52.037 0.331 0.000 0.659 40 A CB -0.660 18.410 19.000 0.116 0.000 0.808 40 A HN 0.341 nan 8.150 nan 0.000 0.465 41 S N -2.645 113.192 115.700 0.227 0.000 2.458 41 S HA -0.035 4.435 4.470 -0.000 0.000 0.223 41 S C 1.849 176.611 174.600 0.270 0.000 1.019 41 S CA 1.042 59.368 58.200 0.211 0.000 0.937 41 S CB -0.312 62.983 63.200 0.159 0.000 0.788 41 S HN 0.764 nan 8.310 nan 0.000 0.511 42 H N 1.604 120.781 119.070 0.178 0.000 2.284 42 H HA 0.325 4.881 4.556 -0.000 0.000 0.314 42 H C 1.744 177.197 175.328 0.208 0.000 1.058 42 H CA 1.680 57.866 56.048 0.229 0.000 1.394 42 H CB -0.589 29.295 29.762 0.203 0.000 1.431 42 H HN 0.263 nan 8.280 nan 0.000 0.537 43 L N 0.416 121.782 121.223 0.239 0.000 2.563 43 L HA -0.168 4.172 4.340 -0.000 0.000 0.230 43 L C 1.721 178.600 176.870 0.015 0.000 1.162 43 L CA 0.589 55.489 54.840 0.099 0.000 0.812 43 L CB -0.358 41.754 42.059 0.088 0.000 0.935 43 L HN 0.285 nan 8.230 nan 0.000 0.451 44 L N -0.929 120.337 121.223 0.070 0.000 2.590 44 L HA 0.058 4.398 4.340 -0.000 0.000 0.227 44 L C 1.915 178.807 176.870 0.037 0.000 1.099 44 L CA 1.136 56.006 54.840 0.050 0.000 0.872 44 L CB -0.073 42.125 42.059 0.231 0.000 1.088 44 L HN -0.046 nan 8.230 nan 0.000 0.479 45 K N -1.068 119.269 120.400 -0.106 0.000 2.365 45 K HA 0.160 4.480 4.320 -0.000 0.000 0.195 45 K C -0.598 175.554 176.600 -0.747 0.000 1.079 45 K CA 0.659 56.708 56.287 -0.396 0.000 0.979 45 K CB 0.115 32.254 32.500 -0.601 0.000 0.929 45 K HN 0.259 nan 8.250 nan 0.000 0.523 46 Y N 1.350 121.581 120.300 -0.115 0.000 2.686 46 Y HA 0.310 4.860 4.550 -0.000 0.000 0.331 46 Y C -0.891 174.951 175.900 -0.096 0.000 0.996 46 Y CA -1.288 56.722 58.100 -0.150 0.000 1.293 46 Y CB 1.074 39.333 38.460 -0.335 0.000 1.092 46 Y HN -0.087 nan 8.280 nan 0.000 0.524 47 D N 1.396 121.812 120.400 0.026 0.000 2.280 47 D HA 0.041 4.681 4.640 -0.000 0.000 0.236 47 D C 0.558 176.877 176.300 0.030 0.000 1.082 47 D CA 0.084 54.091 54.000 0.012 0.000 0.834 47 D CB 1.915 42.702 40.800 -0.021 0.000 1.100 47 D HN 0.429 nan 8.370 nan 0.000 0.486 48 S N 2.503 118.225 115.700 0.035 0.000 2.786 48 S HA 0.016 4.486 4.470 -0.000 0.000 0.223 48 S C 0.998 175.613 174.600 0.025 0.000 0.956 48 S CA 0.523 58.745 58.200 0.036 0.000 0.961 48 S CB 0.134 63.361 63.200 0.046 0.000 0.784 48 S HN 0.568 nan 8.310 nan 0.000 0.519 49 T N 0.087 114.648 114.554 0.011 0.000 3.340 49 T HA 0.312 4.662 4.350 -0.000 0.000 0.272 49 T C 1.104 175.786 174.700 -0.030 0.000 0.965 49 T CA -0.114 61.985 62.100 -0.003 0.000 1.040 49 T CB -0.012 68.863 68.868 0.011 0.000 1.183 49 T HN 0.239 nan 8.240 nan 0.000 0.478 50 L N 1.090 122.294 121.223 -0.031 0.000 2.567 50 L HA 0.418 4.758 4.340 -0.000 0.000 0.225 50 L C 1.558 178.396 176.870 -0.053 0.000 1.119 50 L CA 0.326 55.125 54.840 -0.069 0.000 0.871 50 L CB -0.293 41.734 42.059 -0.052 0.000 1.036 50 L HN 0.528 nan 8.230 nan 0.000 0.459 51 G N 0.778 109.567 108.800 -0.019 0.000 2.488 51 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.237 51 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.237 51 G C -0.560 174.352 174.900 0.021 0.000 1.209 51 G CA -0.586 44.516 45.100 0.004 0.000 0.929 51 G HN -0.051 nan 8.290 nan 0.000 0.578 52 I N 0.989 121.573 120.570 0.024 0.000 2.297 52 I HA 0.433 4.603 4.170 -0.000 0.000 0.291 52 I C 0.357 176.493 176.117 0.032 0.000 1.033 52 I CA -0.559 60.734 61.300 -0.012 0.000 1.253 52 I CB 0.975 38.979 38.000 0.006 0.000 1.396 52 I HN 0.457 nan 8.210 nan 0.000 0.476 53 F N 6.512 126.358 119.950 -0.173 0.000 2.518 53 F HA 0.014 4.541 4.527 -0.000 0.000 0.375 53 F C 0.958 176.682 175.800 -0.127 0.000 1.097 53 F CA -0.787 57.132 58.000 -0.134 0.000 1.108 53 F CB -0.212 38.697 39.000 -0.152 0.000 1.078 53 F HN 0.495 nan 8.300 nan 0.000 0.564 54 D N 5.396 125.715 120.400 -0.135 0.000 2.482 54 D HA 0.414 5.054 4.640 -0.000 0.000 0.244 54 D C -0.092 175.903 176.300 -0.508 0.000 1.242 54 D CA 0.794 54.644 54.000 -0.249 0.000 1.097 54 D CB -0.247 40.499 40.800 -0.090 0.000 1.109 54 D HN 0.697 nan 8.370 nan 0.000 0.510 55 A N 2.643 125.110 122.820 -0.589 0.000 5.519 55 A HA 0.481 4.801 4.320 -0.000 0.000 0.158 55 A C -1.417 175.967 177.584 -0.334 0.000 0.860 55 A CA -0.693 51.007 52.037 -0.562 0.000 1.134 55 A CB 0.934 19.281 19.000 -1.090 0.000 2.248 55 A HN 0.254 nan 8.150 nan 0.000 1.056 56 D N 0.944 121.174 120.400 -0.283 0.000 2.381 56 D HA 0.401 5.041 4.640 -0.000 0.000 0.245 56 D C -1.430 174.818 176.300 -0.086 0.000 1.297 56 D CA 0.056 53.972 54.000 -0.140 0.000 0.931 56 D CB 1.436 42.187 40.800 -0.082 0.000 1.334 56 D HN 0.192 nan 8.370 nan 0.000 0.535 57 V N 3.319 123.195 119.914 -0.064 0.000 2.284 57 V HA 0.224 4.344 4.120 -0.000 0.000 0.260 57 V C 0.373 176.498 176.094 0.051 0.000 1.084 57 V CA -0.248 62.061 62.300 0.015 0.000 0.894 57 V CB 0.105 31.958 31.823 0.049 0.000 1.119 57 V HN 0.285 nan 8.190 nan 0.000 0.484 58 K N 4.588 125.017 120.400 0.049 0.000 2.435 58 K HA 0.796 5.116 4.320 -0.000 0.000 0.251 58 K C -3.207 173.426 176.600 0.056 0.000 0.954 58 K CA -2.126 54.198 56.287 0.062 0.000 0.820 58 K CB 2.682 35.209 32.500 0.045 0.000 1.292 58 K HN 0.133 nan 8.250 nan 0.000 0.436 59 P HA 0.082 nan 4.420 nan 0.000 0.318 59 P C 0.216 177.535 177.300 0.032 0.000 1.309 59 P CA -0.028 63.099 63.100 0.045 0.000 0.736 59 P CB -0.017 31.712 31.700 0.048 0.000 1.440 60 G N -0.052 108.758 108.800 0.016 0.000 2.871 60 G HA2 -0.287 3.673 3.960 -0.000 0.000 1.024 60 G HA3 -0.287 3.673 3.960 -0.000 0.000 1.024 60 G C 0.751 175.659 174.900 0.014 0.000 1.385 60 G CA 0.604 45.712 45.100 0.013 0.000 0.970 60 G HN 0.587 nan 8.290 nan 0.000 0.578 61 E N -1.725 118.482 120.200 0.011 0.000 2.476 61 E HA 0.173 4.523 4.350 -0.000 0.000 0.191 61 E C 1.245 177.851 176.600 0.009 0.000 1.064 61 E CA 1.070 57.477 56.400 0.010 0.000 0.866 61 E CB 0.045 29.750 29.700 0.008 0.000 0.952 61 E HN 0.538 nan 8.360 nan 0.000 0.492 62 T N -0.970 113.589 114.554 0.009 0.000 4.519 62 T HA 0.663 5.013 4.350 -0.000 0.000 0.261 62 T C -1.126 173.576 174.700 0.003 0.000 0.931 62 T CA 0.187 62.290 62.100 0.005 0.000 1.158 62 T CB -0.725 68.144 68.868 0.001 0.000 0.926 62 T HN 0.199 nan 8.240 nan 0.000 0.504 63 A N 1.387 124.210 122.820 0.005 0.000 2.515 63 A HA 0.808 5.128 4.320 -0.000 0.000 0.292 63 A C -1.971 175.617 177.584 0.006 0.000 1.065 63 A CA -0.802 51.236 52.037 0.001 0.000 0.641 63 A CB 0.712 19.715 19.000 0.006 0.000 1.306 63 A HN 1.034 nan 8.150 nan 0.000 0.441 64 I N -1.992 118.579 120.570 0.003 0.000 2.656 64 I HA 0.770 4.940 4.170 -0.000 0.000 0.292 64 I C -0.416 175.712 176.117 0.019 0.000 1.144 64 I CA -0.524 60.786 61.300 0.017 0.000 1.038 64 I CB 2.097 40.109 38.000 0.020 0.000 1.244 64 I HN 0.621 nan 8.210 nan 0.000 0.420 65 S N 4.379 120.094 115.700 0.025 0.000 2.525 65 S HA 0.742 5.212 4.470 -0.000 0.000 0.278 65 S C -0.675 173.938 174.600 0.021 0.000 1.234 65 S CA -0.340 57.873 58.200 0.022 0.000 1.058 65 S CB 1.259 64.469 63.200 0.017 0.000 0.983 65 S HN 0.543 nan 8.310 nan 0.000 0.495 66 V N 4.824 124.751 119.914 0.023 0.000 2.498 66 V HA 0.351 4.471 4.120 -0.000 0.000 0.283 66 V C -0.489 175.619 176.094 0.023 0.000 1.015 66 V CA -0.520 61.786 62.300 0.010 0.000 0.867 66 V CB 1.040 32.888 31.823 0.041 0.000 1.025 66 V HN 1.087 nan 8.190 nan 0.000 0.441 67 D N 3.935 124.329 120.400 -0.011 0.000 3.076 67 D HA -0.174 4.466 4.640 -0.000 0.000 0.218 67 D C 1.306 177.619 176.300 0.022 0.000 1.156 67 D CA 2.606 56.614 54.000 0.014 0.000 0.921 67 D CB -1.022 39.837 40.800 0.099 0.000 1.113 67 D HN 1.314 nan 8.370 nan 0.000 0.418 68 G N -1.203 107.606 108.800 0.016 0.000 2.339 68 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.209 68 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.209 68 G C 0.227 175.138 174.900 0.019 0.000 1.015 68 G CA 0.064 45.173 45.100 0.014 0.000 0.635 68 G HN 0.400 nan 8.290 nan 0.000 0.499 69 K N 1.125 121.542 120.400 0.029 0.000 2.234 69 K HA 0.640 4.960 4.320 -0.000 0.000 0.282 69 K C 0.520 177.138 176.600 0.029 0.000 1.039 69 K CA -0.400 55.904 56.287 0.028 0.000 0.928 69 K CB 1.503 34.025 32.500 0.036 0.000 1.039 69 K HN 0.367 nan 8.250 nan 0.000 0.470 70 I N 2.382 122.965 120.570 0.021 0.000 3.244 70 I HA 0.402 4.572 4.170 -0.000 0.000 0.314 70 I C 0.318 176.445 176.117 0.017 0.000 1.043 70 I CA -0.793 60.518 61.300 0.018 0.000 1.099 70 I CB 0.704 38.713 38.000 0.015 0.000 1.449 70 I HN 0.591 nan 8.210 nan 0.000 0.625 71 I N 1.887 122.463 120.570 0.010 0.000 2.564 71 I HA 0.094 4.264 4.170 -0.000 0.000 0.263 71 I C -1.195 174.919 176.117 -0.005 0.000 1.298 71 I CA -0.454 60.849 61.300 0.004 0.000 1.157 71 I CB 0.536 38.533 38.000 -0.005 0.000 1.461 71 I HN 0.553 nan 8.210 nan 0.000 0.463 72 Q N 3.908 123.714 119.800 0.010 0.000 2.368 72 Q HA 0.092 4.432 4.340 -0.000 0.000 0.331 72 Q C -0.479 175.520 176.000 -0.001 0.000 1.086 72 Q CA 0.644 56.453 55.803 0.010 0.000 1.031 72 Q CB 0.634 29.387 28.738 0.025 0.000 1.125 72 Q HN 0.449 nan 8.270 nan 0.000 0.389 73 V N 4.743 124.649 119.914 -0.015 0.000 2.277 73 V HA 0.252 4.372 4.120 -0.000 0.000 0.269 73 V C 0.296 176.383 176.094 -0.012 0.000 1.036 73 V CA -0.579 61.702 62.300 -0.032 0.000 0.821 73 V CB 0.290 32.086 31.823 -0.046 0.000 1.052 73 V HN 0.682 nan 8.190 nan 0.000 0.462 74 V N 2.358 122.270 119.914 -0.003 0.000 3.709 74 V HA 0.875 4.995 4.120 -0.000 0.000 0.276 74 V C 0.289 176.372 176.094 -0.019 0.000 0.967 74 V CA -0.271 62.012 62.300 -0.029 0.000 0.944 74 V CB 1.595 33.366 31.823 -0.085 0.000 1.243 74 V HN 0.819 nan 8.190 nan 0.000 0.413 75 S N 0.252 115.928 115.700 -0.041 0.000 2.602 75 S HA 0.433 4.903 4.470 -0.000 0.000 0.301 75 S C -1.141 173.438 174.600 -0.035 0.000 1.091 75 S CA -0.140 58.053 58.200 -0.012 0.000 0.895 75 S CB 0.174 63.378 63.200 0.007 0.000 1.090 75 S HN 1.349 nan 8.310 nan 0.000 0.449 76 N N 2.661 121.351 118.700 -0.017 0.000 4.849 76 N HA 0.136 4.876 4.740 -0.000 0.000 0.165 76 N C 0.580 176.100 175.510 0.016 0.000 1.128 76 N CA -0.402 52.632 53.050 -0.027 0.000 1.014 76 N CB 0.631 39.064 38.487 -0.089 0.000 1.597 76 N HN 0.617 nan 8.380 nan 0.000 0.955 77 R N 1.802 122.326 120.500 0.040 0.000 2.159 77 R HA -0.215 4.125 4.340 -0.000 0.000 0.249 77 R C 0.473 176.855 176.300 0.136 0.000 1.136 77 R CA 1.652 57.803 56.100 0.084 0.000 0.951 77 R CB -0.135 30.201 30.300 0.060 0.000 0.876 77 R HN 0.565 nan 8.270 nan 0.000 0.440 78 N N -0.603 118.137 118.700 0.067 0.000 2.518 78 N HA 0.050 4.790 4.740 -0.000 0.000 0.283 78 N C -2.174 173.290 175.510 -0.078 0.000 1.119 78 N CA -1.596 51.477 53.050 0.038 0.000 0.983 78 N CB 1.718 40.202 38.487 -0.005 0.000 1.139 78 N HN -0.111 nan 8.380 nan 0.000 0.465 79 P HA -0.034 nan 4.420 nan 0.000 0.210 79 P C 1.337 178.478 177.300 -0.264 0.000 1.191 79 P CA 1.365 64.262 63.100 -0.338 0.000 0.917 79 P CB 0.131 31.334 31.700 -0.828 0.000 0.778 80 S N -0.216 115.348 115.700 -0.227 0.000 2.426 80 S HA -0.251 4.219 4.470 -0.000 0.000 0.253 80 S C 1.775 176.291 174.600 -0.140 0.000 1.104 80 S CA 1.927 60.044 58.200 -0.138 0.000 1.158 80 S CB -1.593 61.543 63.200 -0.107 0.000 1.043 80 S HN 0.004 nan 8.310 nan 0.000 0.443 81 L N 1.235 122.368 121.223 -0.151 0.000 2.012 81 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 81 L C 0.930 177.659 176.870 -0.234 0.000 1.073 81 L CA 0.974 55.725 54.840 -0.149 0.000 0.748 81 L CB -1.341 40.645 42.059 -0.121 0.000 0.891 81 L HN 0.286 nan 8.230 nan 0.000 0.431 82 L N 2.525 123.523 121.223 -0.376 0.000 2.714 82 L HA -0.095 4.245 4.340 -0.000 0.000 0.301 82 L C -1.476 175.032 176.870 -0.603 0.000 1.248 82 L CA -0.652 53.783 54.840 -0.675 0.000 0.885 82 L CB -0.428 40.864 42.059 -1.279 0.000 1.143 82 L HN 0.133 nan 8.230 nan 0.000 0.500 83 P HA -0.077 nan 4.420 nan 0.000 0.238 83 P C 0.525 177.840 177.300 0.025 0.000 1.714 83 P CA 0.320 63.316 63.100 -0.175 0.000 0.908 83 P CB -0.210 31.422 31.700 -0.115 0.000 1.893 84 W N 0.632 121.951 121.300 0.030 0.000 2.418 84 W HA 0.016 4.676 4.660 -0.000 0.000 0.292 84 W C 2.307 178.844 176.519 0.029 0.000 1.213 84 W CA 0.033 57.399 57.345 0.035 0.000 1.283 84 W CB -0.217 29.276 29.460 0.055 0.000 1.119 84 W HN 0.078 nan 8.180 nan 0.000 0.542 85 K N 0.731 121.290 120.400 0.266 0.000 2.288 85 K HA -0.144 4.176 4.320 -0.000 0.000 0.201 85 K C 1.720 178.391 176.600 0.118 0.000 1.048 85 K CA 0.905 57.289 56.287 0.162 0.000 0.956 85 K CB 0.020 32.590 32.500 0.116 0.000 0.746 85 K HN -0.089 nan 8.250 nan 0.000 0.461 86 E N 0.134 120.400 120.200 0.110 0.000 2.197 86 E HA -0.209 4.141 4.350 -0.000 0.000 0.205 86 E C 0.074 176.719 176.600 0.075 0.000 1.029 86 E CA 1.091 57.537 56.400 0.077 0.000 0.828 86 E CB -0.178 29.564 29.700 0.071 0.000 0.737 86 E HN 0.193 nan 8.360 nan 0.000 0.464 87 L N -3.359 117.919 121.223 0.093 0.000 4.947 87 L HA 0.297 4.637 4.340 -0.000 0.000 0.232 87 L C 0.363 177.276 176.870 0.073 0.000 1.064 87 L CA 0.549 55.434 54.840 0.074 0.000 0.907 87 L CB 0.516 42.609 42.059 0.056 0.000 1.524 87 L HN 0.246 nan 8.230 nan 0.000 0.332 88 G N 3.708 112.543 108.800 0.057 0.000 4.933 88 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.285 88 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.285 88 G C 0.197 175.102 174.900 0.009 0.000 1.596 88 G CA -0.320 44.799 45.100 0.031 0.000 1.081 88 G HN 1.268 nan 8.290 nan 0.000 0.710 89 I N 2.893 123.460 120.570 -0.004 0.000 2.729 89 I HA -0.178 3.992 4.170 -0.000 0.000 0.128 89 I C 1.041 177.092 176.117 -0.110 0.000 0.883 89 I CA 1.822 63.066 61.300 -0.095 0.000 2.783 89 I CB -1.564 36.407 38.000 -0.049 0.000 0.551 89 I HN 0.497 nan 8.210 nan 0.000 0.353 90 D N 3.560 123.866 120.400 -0.157 0.000 2.149 90 D HA 0.148 4.788 4.640 -0.000 0.000 0.206 90 D C 0.993 177.156 176.300 -0.228 0.000 0.967 90 D CA 0.924 54.812 54.000 -0.187 0.000 0.848 90 D CB 0.637 41.219 40.800 -0.363 0.000 0.998 90 D HN 0.478 nan 8.370 nan 0.000 0.474 91 I N 0.443 120.841 120.570 -0.287 0.000 2.686 91 I HA 0.307 4.477 4.170 -0.000 0.000 0.295 91 I C -1.744 174.157 176.117 -0.359 0.000 1.114 91 I CA -0.858 60.277 61.300 -0.275 0.000 1.038 91 I CB 2.213 40.058 38.000 -0.258 0.000 1.238 91 I HN -0.349 nan 8.210 nan 0.000 0.420 92 V N 7.758 127.428 119.914 -0.407 0.000 2.293 92 V HA 0.319 4.439 4.120 -0.000 0.000 0.275 92 V C 0.389 176.236 176.094 -0.413 0.000 1.021 92 V CA -0.706 61.252 62.300 -0.570 0.000 0.815 92 V CB 1.297 32.545 31.823 -0.958 0.000 1.025 92 V HN 0.420 nan 8.190 nan 0.000 0.448 93 I N 4.280 124.645 120.570 -0.343 0.000 2.574 93 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 93 I C 1.118 177.113 176.117 -0.204 0.000 1.131 93 I CA 0.272 61.374 61.300 -0.331 0.000 1.352 93 I CB 0.097 37.773 38.000 -0.540 0.000 1.431 93 I HN 0.601 nan 8.210 nan 0.000 0.543 94 E N 5.608 125.737 120.200 -0.118 0.000 1.896 94 E HA 0.032 4.382 4.350 -0.000 0.000 0.276 94 E C 1.355 177.994 176.600 0.065 0.000 1.171 94 E CA -0.027 56.405 56.400 0.054 0.000 1.118 94 E CB 0.296 30.086 29.700 0.151 0.000 1.077 94 E HN 0.746 nan 8.360 nan 0.000 0.452 95 G N 1.430 110.268 108.800 0.065 0.000 2.623 95 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.214 95 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.214 95 G C 1.543 176.493 174.900 0.084 0.000 1.138 95 G CA 0.817 45.956 45.100 0.065 0.000 0.794 95 G HN 0.508 nan 8.290 nan 0.000 0.535 96 T N -1.771 112.856 114.554 0.123 0.000 2.881 96 T HA 0.158 4.508 4.350 -0.000 0.000 0.270 96 T C 2.169 176.847 174.700 -0.036 0.000 1.068 96 T CA 1.269 63.402 62.100 0.054 0.000 1.131 96 T CB -0.511 68.380 68.868 0.039 0.000 0.871 96 T HN 1.291 nan 8.240 nan 0.000 0.479 97 G N 0.290 109.078 108.800 -0.020 0.000 2.168 97 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 97 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 97 G C 0.867 175.691 174.900 -0.126 0.000 0.997 97 G CA 0.865 45.936 45.100 -0.048 0.000 0.708 97 G HN 1.555 nan 8.290 nan 0.000 0.520 98 V N -4.457 115.288 119.914 -0.281 0.000 3.635 98 V HA 0.637 4.757 4.120 -0.000 0.000 0.266 98 V C 0.773 176.567 176.094 -0.500 0.000 1.316 98 V CA 0.288 62.309 62.300 -0.466 0.000 1.060 98 V CB -0.131 31.266 31.823 -0.711 0.000 0.820 98 V HN 0.281 nan 8.190 nan 0.000 0.447 99 F N 2.304 122.284 119.950 0.051 0.000 2.300 99 F HA 0.650 5.177 4.527 -0.000 0.000 0.364 99 F C 1.053 176.882 175.800 0.048 0.000 1.090 99 F CA -0.606 57.424 58.000 0.049 0.000 1.200 99 F CB 1.191 40.234 39.000 0.073 0.000 1.493 99 F HN 0.023 nan 8.300 nan 0.000 0.518 100 V N -2.163 117.841 119.914 0.150 0.000 2.922 100 V HA 0.113 4.233 4.120 -0.000 0.000 0.242 100 V C 0.640 176.785 176.094 0.086 0.000 1.094 100 V CA 0.381 62.738 62.300 0.095 0.000 1.106 100 V CB -0.424 31.425 31.823 0.043 0.000 0.799 100 V HN 0.437 nan 8.190 nan 0.000 0.474 101 D N 0.011 120.463 120.400 0.087 0.000 2.433 101 D HA 0.180 4.820 4.640 -0.000 0.000 0.255 101 D C 1.437 177.777 176.300 0.066 0.000 1.226 101 D CA -0.481 53.556 54.000 0.063 0.000 1.015 101 D CB 0.557 41.388 40.800 0.051 0.000 1.091 101 D HN 0.036 nan 8.370 nan 0.000 0.527 102 R N -0.117 120.409 120.500 0.044 0.000 2.096 102 R HA -0.165 4.175 4.340 -0.000 0.000 0.229 102 R C 2.044 178.364 176.300 0.033 0.000 1.134 102 R CA 1.775 57.896 56.100 0.035 0.000 0.917 102 R CB -0.627 29.687 30.300 0.022 0.000 0.832 102 R HN 0.637 nan 8.270 nan 0.000 0.430 103 E N -0.072 120.145 120.200 0.028 0.000 2.187 103 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 103 E C 1.901 178.503 176.600 0.003 0.000 1.004 103 E CA 1.141 57.549 56.400 0.014 0.000 0.813 103 E CB -0.293 29.419 29.700 0.020 0.000 0.736 103 E HN 0.503 nan 8.360 nan 0.000 0.468 104 G N 1.447 110.279 108.800 0.054 0.000 2.808 104 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.211 104 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.211 104 G C 1.613 176.473 174.900 -0.066 0.000 1.364 104 G CA 1.136 46.285 45.100 0.082 0.000 0.824 104 G HN 0.372 nan 8.290 nan 0.000 0.630 105 A N 0.460 123.321 122.820 0.068 0.000 2.139 105 A HA 0.079 4.399 4.320 -0.000 0.000 0.221 105 A C 2.551 180.164 177.584 0.047 0.000 1.159 105 A CA 2.178 54.279 52.037 0.107 0.000 0.662 105 A CB -0.958 18.134 19.000 0.153 0.000 0.796 105 A HN 0.750 nan 8.150 nan 0.000 0.463 106 G N -0.130 108.668 108.800 -0.003 0.000 2.408 106 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 106 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 106 G C 1.574 176.456 174.900 -0.031 0.000 1.150 106 G CA 0.951 46.051 45.100 0.000 0.000 0.776 106 G HN 0.620 nan 8.290 nan 0.000 0.542 107 K N -0.201 120.114 120.400 -0.142 0.000 2.160 107 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 107 K C 2.173 178.707 176.600 -0.110 0.000 1.047 107 K CA 1.289 57.456 56.287 -0.201 0.000 0.930 107 K CB -0.253 31.999 32.500 -0.415 0.000 0.720 107 K HN 0.345 nan 8.250 nan 0.000 0.450 108 H N 0.333 119.415 119.070 0.020 0.000 2.428 108 H HA -0.013 4.543 4.556 -0.000 0.000 0.296 108 H C 2.094 177.507 175.328 0.142 0.000 1.062 108 H CA 0.931 57.086 56.048 0.178 0.000 1.350 108 H CB 0.116 29.893 29.762 0.025 0.000 1.403 108 H HN 0.114 nan 8.280 nan 0.000 0.533 109 I N 0.916 121.589 120.570 0.172 0.000 2.353 109 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 109 I C 2.096 178.275 176.117 0.104 0.000 1.119 109 I CA 0.824 62.193 61.300 0.115 0.000 1.417 109 I CB -0.836 37.208 38.000 0.074 0.000 1.078 109 I HN 0.247 nan 8.210 nan 0.000 0.421 110 E N 1.250 121.495 120.200 0.075 0.000 2.077 110 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 110 E C 2.221 178.866 176.600 0.076 0.000 0.989 110 E CA 1.342 57.772 56.400 0.049 0.000 0.800 110 E CB -0.097 29.606 29.700 0.005 0.000 0.746 110 E HN 0.453 nan 8.360 nan 0.000 0.452 111 A N 0.285 123.183 122.820 0.130 0.000 2.172 111 A HA 0.088 4.408 4.320 -0.000 0.000 0.216 111 A C 1.579 179.294 177.584 0.218 0.000 1.154 111 A CA 1.125 53.257 52.037 0.159 0.000 0.701 111 A CB -0.234 18.899 19.000 0.222 0.000 0.789 111 A HN 0.359 nan 8.150 nan 0.000 0.465 112 G N -2.478 106.444 108.800 0.203 0.000 2.181 112 G HA2 0.273 4.233 3.960 -0.000 0.000 0.152 112 G HA3 0.273 4.233 3.960 -0.000 0.000 0.152 112 G C 0.009 175.007 174.900 0.165 0.000 1.026 112 G CA -0.013 45.188 45.100 0.168 0.000 0.699 112 G HN 1.458 nan 8.290 nan 0.000 0.497 113 A N 0.079 122.983 122.820 0.139 0.000 2.276 113 A HA 0.767 5.087 4.320 -0.000 0.000 0.316 113 A C 1.233 178.855 177.584 0.064 0.000 1.229 113 A CA 0.147 52.204 52.037 0.034 0.000 0.851 113 A CB 0.608 19.543 19.000 -0.108 0.000 1.165 113 A HN 0.318 nan 8.150 nan 0.000 0.513 114 K N 0.668 121.124 120.400 0.092 0.000 2.211 114 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 114 K C 0.595 177.334 176.600 0.233 0.000 1.047 114 K CA 1.524 57.943 56.287 0.220 0.000 0.935 114 K CB -0.007 32.736 32.500 0.404 0.000 0.728 114 K HN 0.650 nan 8.250 nan 0.000 0.452 115 K N -0.496 119.973 120.400 0.115 0.000 2.625 115 K HA 0.277 4.597 4.320 -0.000 0.000 0.284 115 K C -2.062 174.528 176.600 -0.017 0.000 0.984 115 K CA -0.557 55.790 56.287 0.101 0.000 0.865 115 K CB 2.235 34.873 32.500 0.230 0.000 1.468 115 K HN -0.233 nan 8.250 nan 0.000 0.407 116 V N 3.610 123.526 119.914 0.002 0.000 2.569 116 V HA 0.466 4.585 4.120 -0.000 0.000 0.301 116 V C -0.793 175.289 176.094 -0.020 0.000 1.044 116 V CA -0.788 61.483 62.300 -0.048 0.000 0.874 116 V CB 1.632 33.461 31.823 0.010 0.000 1.002 116 V HN 0.721 nan 8.190 nan 0.000 0.424 117 I N 6.001 126.527 120.570 -0.073 0.000 2.354 117 I HA 0.544 4.714 4.170 -0.000 0.000 0.286 117 I C -0.424 175.661 176.117 -0.052 0.000 1.007 117 I CA -0.495 60.771 61.300 -0.056 0.000 1.167 117 I CB 0.791 38.727 38.000 -0.106 0.000 1.320 117 I HN 0.559 nan 8.210 nan 0.000 0.458 118 I N 6.343 126.917 120.570 0.006 0.000 2.575 118 I HA 0.069 4.239 4.170 -0.000 0.000 0.285 118 I C 1.169 177.311 176.117 0.041 0.000 1.085 118 I CA -0.064 61.257 61.300 0.035 0.000 1.403 118 I CB 1.453 39.489 38.000 0.061 0.000 1.409 118 I HN 0.623 nan 8.210 nan 0.000 0.557 119 T N 2.638 117.225 114.554 0.056 0.000 3.256 119 T HA 0.688 5.038 4.350 -0.000 0.000 0.237 119 T C -0.128 174.645 174.700 0.121 0.000 0.908 119 T CA -0.397 61.787 62.100 0.140 0.000 0.966 119 T CB -0.260 68.685 68.868 0.128 0.000 1.134 119 T HN 0.778 nan 8.240 nan 0.000 0.573 120 A N 0.830 123.707 122.820 0.094 0.000 2.522 120 A HA 0.705 5.025 4.320 -0.000 0.000 0.291 120 A C -3.110 174.497 177.584 0.038 0.000 1.039 120 A CA -1.416 50.644 52.037 0.038 0.000 0.643 120 A CB 0.125 19.120 19.000 -0.008 0.000 1.310 120 A HN 0.223 nan 8.150 nan 0.000 0.436 121 P HA 0.214 nan 4.420 nan 0.000 0.300 121 P C 0.218 177.524 177.300 0.009 0.000 1.294 121 P CA 0.252 63.359 63.100 0.012 0.000 0.757 121 P CB 0.433 32.135 31.700 0.004 0.000 1.377 122 K N -1.126 119.282 120.400 0.013 0.000 2.483 122 K HA 0.291 4.611 4.320 -0.000 0.000 0.206 122 K C 0.541 177.145 176.600 0.006 0.000 1.086 122 K CA 0.006 56.297 56.287 0.008 0.000 1.052 122 K CB 0.262 32.768 32.500 0.010 0.000 0.904 122 K HN 0.543 nan 8.250 nan 0.000 0.557 123 G N 0.566 109.368 108.800 0.005 0.000 3.366 123 G HA2 0.050 4.010 3.960 -0.000 0.000 0.179 123 G HA3 0.050 4.010 3.960 -0.000 0.000 0.179 123 G C -0.834 174.062 174.900 -0.007 0.000 1.143 123 G CA -0.274 44.827 45.100 0.001 0.000 0.810 123 G HN 0.234 nan 8.290 nan 0.000 0.697 124 D N 0.083 120.479 120.400 -0.007 0.000 2.460 124 D HA 0.269 4.909 4.640 -0.000 0.000 0.229 124 D C 0.123 176.409 176.300 -0.023 0.000 1.170 124 D CA -0.410 53.581 54.000 -0.015 0.000 0.827 124 D CB 0.123 40.917 40.800 -0.010 0.000 0.973 124 D HN 0.104 nan 8.370 nan 0.000 0.496 125 I N 1.229 121.785 120.570 -0.024 0.000 2.533 125 I HA 0.151 4.321 4.170 -0.000 0.000 0.284 125 I C -1.962 174.103 176.117 -0.086 0.000 1.109 125 I CA -2.154 59.126 61.300 -0.034 0.000 1.412 125 I CB 0.062 38.053 38.000 -0.015 0.000 1.396 125 I HN -0.149 nan 8.210 nan 0.000 0.543 126 P HA 0.078 nan 4.420 nan 0.000 0.264 126 P C -0.685 176.323 177.300 -0.486 0.000 1.236 126 P CA 0.098 63.033 63.100 -0.276 0.000 0.811 126 P CB 0.145 31.715 31.700 -0.217 0.000 0.840 127 T N 3.592 117.887 114.554 -0.433 0.000 2.909 127 T HA 0.460 4.810 4.350 -0.000 0.000 0.286 127 T C -0.421 173.979 174.700 -0.500 0.000 1.002 127 T CA 0.144 62.030 62.100 -0.357 0.000 1.074 127 T CB 0.357 69.143 68.868 -0.138 0.000 0.984 127 T HN 0.141 nan 8.240 nan 0.000 0.495 128 Y N -0.294 120.025 120.300 0.032 0.000 2.588 128 Y HA 0.635 5.185 4.550 -0.000 0.000 0.343 128 Y C -0.584 175.321 175.900 0.008 0.000 1.065 128 Y CA -1.296 56.818 58.100 0.024 0.000 1.038 128 Y CB 1.803 40.275 38.460 0.020 0.000 1.297 128 Y HN 0.320 nan 8.280 nan 0.000 0.467 129 V N 2.214 122.239 119.914 0.185 0.000 2.567 129 V HA 0.265 4.385 4.120 -0.000 0.000 0.298 129 V C -0.924 175.204 176.094 0.057 0.000 1.047 129 V CA -1.134 61.219 62.300 0.088 0.000 0.880 129 V CB 1.884 33.746 31.823 0.065 0.000 1.009 129 V HN 0.585 nan 8.190 nan 0.000 0.429 130 V N 4.673 124.598 119.914 0.018 0.000 2.475 130 V HA 0.361 4.481 4.120 -0.000 0.000 0.292 130 V C 1.474 177.583 176.094 0.025 0.000 1.003 130 V CA 1.624 63.926 62.300 0.003 0.000 1.120 130 V CB -0.016 31.791 31.823 -0.026 0.000 0.937 130 V HN 1.428 nan 8.190 nan 0.000 0.476 131 G N 3.587 112.404 108.800 0.028 0.000 2.141 131 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.231 131 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.231 131 G C 0.171 175.097 174.900 0.044 0.000 0.984 131 G CA -0.026 45.098 45.100 0.041 0.000 0.660 131 G HN 0.943 nan 8.290 nan 0.000 0.525 132 V N -0.276 119.664 119.914 0.043 0.000 3.432 132 V HA 0.282 4.402 4.120 -0.000 0.000 0.290 132 V C 0.837 176.966 176.094 0.060 0.000 1.591 132 V CA 1.019 63.346 62.300 0.045 0.000 1.069 132 V CB -0.339 31.507 31.823 0.038 0.000 0.892 132 V HN 1.085 nan 8.190 nan 0.000 0.436 133 N N -1.326 117.412 118.700 0.064 0.000 3.692 133 N HA -0.026 4.714 4.740 -0.000 0.000 0.121 133 N C 1.027 176.567 175.510 0.050 0.000 0.944 133 N CA 0.439 53.538 53.050 0.081 0.000 3.226 133 N CB -0.837 37.735 38.487 0.141 0.000 1.188 133 N HN 0.117 nan 8.380 nan 0.000 0.830 134 A N 1.688 124.516 122.820 0.014 0.000 2.032 134 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 134 A C 2.027 179.552 177.584 -0.099 0.000 1.165 134 A CA 2.173 54.175 52.037 -0.059 0.000 0.645 134 A CB -0.480 18.497 19.000 -0.038 0.000 0.807 134 A HN 0.699 nan 8.150 nan 0.000 0.453 135 D N -0.160 120.217 120.400 -0.039 0.000 2.249 135 D HA 0.133 4.773 4.640 -0.000 0.000 0.205 135 D C 1.286 177.574 176.300 -0.020 0.000 0.962 135 D CA 0.886 54.874 54.000 -0.020 0.000 0.860 135 D CB -0.518 40.283 40.800 0.002 0.000 0.955 135 D HN 0.354 nan 8.370 nan 0.000 0.505 136 A N 0.313 123.124 122.820 -0.016 0.000 2.478 136 A HA 0.077 4.397 4.320 -0.000 0.000 0.239 136 A C -0.407 177.173 177.584 -0.007 0.000 1.480 136 A CA -0.385 51.667 52.037 0.026 0.000 1.308 136 A CB -1.509 17.555 19.000 0.106 0.000 0.899 136 A HN 0.377 nan 8.150 nan 0.000 0.600 137 Y N 0.362 120.502 120.300 -0.267 0.000 2.331 137 Y HA 0.546 5.096 4.550 -0.000 0.000 0.338 137 Y C 0.079 175.938 175.900 -0.068 0.000 0.976 137 Y CA -1.111 56.784 58.100 -0.342 0.000 1.137 137 Y CB 1.118 39.238 38.460 -0.567 0.000 1.172 137 Y HN 0.074 nan 8.280 nan 0.000 0.478 138 S N 4.493 119.771 115.700 -0.704 0.000 2.437 138 S HA 0.153 4.623 4.470 -0.000 0.000 0.305 138 S C 0.858 174.952 174.600 -0.844 0.000 1.109 138 S CA -0.438 57.408 58.200 -0.590 0.000 1.099 138 S CB 0.276 63.340 63.200 -0.227 0.000 1.004 138 S HN 1.000 nan 8.310 nan 0.000 0.475 139 H N 3.668 122.344 119.070 -0.657 0.000 2.362 139 H HA -0.169 4.387 4.556 -0.000 0.000 0.294 139 H C 1.348 176.559 175.328 -0.195 0.000 1.113 139 H CA 2.695 58.528 56.048 -0.359 0.000 1.253 139 H CB -0.055 29.568 29.762 -0.231 0.000 1.363 139 H HN 0.760 nan 8.280 nan 0.000 0.494 140 D N 0.498 120.744 120.400 -0.256 0.000 2.403 140 D HA -0.094 4.546 4.640 -0.000 0.000 0.260 140 D C -0.501 175.717 176.300 -0.137 0.000 1.243 140 D CA 0.274 54.144 54.000 -0.216 0.000 0.918 140 D CB -0.399 40.337 40.800 -0.106 0.000 0.939 140 D HN 0.396 nan 8.370 nan 0.000 0.507 141 E N 1.651 121.790 120.200 -0.102 0.000 2.055 141 E HA 0.145 4.495 4.350 -0.000 0.000 0.274 141 E C -1.501 175.161 176.600 0.104 0.000 0.949 141 E CA -1.859 54.585 56.400 0.072 0.000 0.775 141 E CB 2.251 32.123 29.700 0.286 0.000 1.097 141 E HN 0.178 nan 8.360 nan 0.000 0.404 142 P HA -0.001 nan 4.420 nan 0.000 0.213 142 P C 0.503 177.854 177.300 0.084 0.000 1.169 142 P CA 0.802 63.938 63.100 0.059 0.000 0.885 142 P CB 0.828 32.547 31.700 0.032 0.000 0.779 143 I N 1.541 122.157 120.570 0.076 0.000 2.389 143 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 143 I C 0.186 176.345 176.117 0.071 0.000 0.999 143 I CA -1.107 60.234 61.300 0.069 0.000 1.129 143 I CB 1.645 39.678 38.000 0.055 0.000 1.288 143 I HN -0.076 nan 8.210 nan 0.000 0.444 144 I N 2.162 122.779 120.570 0.078 0.000 2.730 144 I HA 0.686 4.856 4.170 -0.000 0.000 0.298 144 I C -0.631 175.506 176.117 0.032 0.000 1.089 144 I CA -0.548 60.790 61.300 0.064 0.000 1.041 144 I CB 2.292 40.437 38.000 0.241 0.000 1.235 144 I HN 0.466 nan 8.210 nan 0.000 0.423 145 S N 2.865 118.555 115.700 -0.016 0.000 2.501 145 S HA 0.333 4.803 4.470 -0.000 0.000 0.301 145 S C 0.223 174.850 174.600 0.046 0.000 1.096 145 S CA -0.709 57.500 58.200 0.015 0.000 1.063 145 S CB 1.420 64.621 63.200 0.003 0.000 1.042 145 S HN 0.806 nan 8.310 nan 0.000 0.494 146 N N 2.871 121.619 118.700 0.080 0.000 2.370 146 N HA 0.190 4.930 4.740 -0.000 0.000 0.198 146 N C 0.717 176.338 175.510 0.185 0.000 1.156 146 N CA 0.812 53.913 53.050 0.086 0.000 0.839 146 N CB -0.477 37.993 38.487 -0.028 0.000 0.989 146 N HN 0.967 nan 8.380 nan 0.000 0.468 147 A N -0.045 122.864 122.820 0.148 0.000 6.226 147 A HA -0.230 4.090 4.320 -0.000 0.000 0.254 147 A C 0.156 177.847 177.584 0.178 0.000 2.160 147 A CA 0.631 52.746 52.037 0.130 0.000 0.705 147 A CB -1.932 17.127 19.000 0.099 0.000 1.036 147 A HN 0.434 nan 8.150 nan 0.000 0.366 148 S N -1.117 114.645 115.700 0.103 0.000 2.562 148 S HA 0.358 4.828 4.470 -0.000 0.000 0.275 148 S C 1.613 176.268 174.600 0.091 0.000 1.281 148 S CA 0.283 58.504 58.200 0.035 0.000 1.045 148 S CB 0.488 63.701 63.200 0.021 0.000 0.962 148 S HN 2.286 nan 8.310 nan 0.000 0.503 149 C N 3.358 122.620 119.300 -0.064 0.000 2.403 149 C HA -0.040 4.420 4.460 -0.000 0.000 0.279 149 C C 2.319 177.497 174.990 0.314 0.000 1.269 149 C CA 1.401 60.509 59.018 0.150 0.000 1.774 149 C CB -2.145 25.633 27.740 0.063 0.000 1.993 149 C HN 0.882 nan 8.230 nan 0.000 0.496 150 T N 0.881 115.585 114.554 0.249 0.000 2.904 150 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 150 T C 1.826 176.480 174.700 -0.077 0.000 1.059 150 T CA 2.113 64.269 62.100 0.094 0.000 1.137 150 T CB -0.503 68.468 68.868 0.172 0.000 0.879 150 T HN 0.713 nan 8.240 nan 0.000 0.467 151 T N 2.089 116.647 114.554 0.005 0.000 2.951 151 T HA -0.028 4.322 4.350 -0.000 0.000 0.268 151 T C 1.801 176.485 174.700 -0.028 0.000 1.073 151 T CA 0.827 62.914 62.100 -0.022 0.000 1.134 151 T CB -0.299 68.581 68.868 0.020 0.000 0.884 151 T HN 0.332 nan 8.240 nan 0.000 0.479 152 N N -0.091 118.633 118.700 0.040 0.000 2.494 152 N HA 0.027 4.767 4.740 -0.000 0.000 0.182 152 N C 1.705 177.200 175.510 -0.025 0.000 1.076 152 N CA 0.224 53.305 53.050 0.052 0.000 0.908 152 N CB -0.165 38.422 38.487 0.166 0.000 0.967 152 N HN 0.373 nan 8.380 nan 0.000 0.449 153 C N -0.778 118.418 119.300 -0.174 0.000 2.518 153 C HA 0.265 4.725 4.460 -0.000 0.000 0.283 153 C C 2.037 176.901 174.990 -0.209 0.000 1.351 153 C CA 0.013 58.873 59.018 -0.262 0.000 1.745 153 C CB -0.830 26.386 27.740 -0.873 0.000 2.107 153 C HN 0.254 nan 8.230 nan 0.000 0.502 154 L N 2.081 123.094 121.223 -0.350 0.000 2.013 154 L HA 0.185 4.525 4.340 -0.000 0.000 0.204 154 L C 2.954 179.482 176.870 -0.571 0.000 1.081 154 L CA 2.367 56.819 54.840 -0.647 0.000 0.751 154 L CB -1.498 40.313 42.059 -0.413 0.000 0.901 154 L HN 0.353 nan 8.230 nan 0.000 0.440 155 A N 0.198 122.849 122.820 -0.282 0.000 1.916 155 A HA -0.296 4.024 4.320 -0.000 0.000 0.224 155 A C 0.114 177.620 177.584 -0.131 0.000 1.366 155 A CA 2.965 54.904 52.037 -0.164 0.000 0.692 155 A CB -2.367 16.591 19.000 -0.070 0.000 0.841 155 A HN 0.347 nan 8.150 nan 0.000 0.480 156 P HA -0.165 nan 4.420 nan 0.000 0.213 156 P C 1.383 178.744 177.300 0.100 0.000 1.170 156 P CA 1.734 64.852 63.100 0.029 0.000 0.902 156 P CB -0.263 31.485 31.700 0.080 0.000 0.789 157 F N -2.782 117.189 119.950 0.035 0.000 2.797 157 F HA 0.204 4.731 4.527 -0.000 0.000 0.302 157 F C 1.223 177.161 175.800 0.230 0.000 1.130 157 F CA 0.185 58.274 58.000 0.149 0.000 1.387 157 F CB -1.158 37.754 39.000 -0.146 0.000 1.107 157 F HN -0.289 nan 8.300 nan 0.000 0.577 158 V N 0.850 120.634 119.914 -0.217 0.000 3.125 158 V HA -0.058 4.062 4.120 -0.000 0.000 0.249 158 V C 2.472 178.564 176.094 -0.003 0.000 1.113 158 V CA 1.320 63.531 62.300 -0.149 0.000 1.106 158 V CB -0.052 31.591 31.823 -0.300 0.000 0.768 158 V HN 0.431 nan 8.190 nan 0.000 0.468 159 K N 0.203 120.609 120.400 0.011 0.000 2.155 159 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 159 K C 1.902 178.547 176.600 0.076 0.000 1.052 159 K CA 1.395 57.704 56.287 0.036 0.000 0.948 159 K CB 0.047 32.569 32.500 0.035 0.000 0.728 159 K HN 0.281 nan 8.250 nan 0.000 0.448 160 V N 1.830 121.832 119.914 0.148 0.000 2.239 160 V HA -0.213 3.907 4.120 -0.000 0.000 0.242 160 V C 2.367 178.528 176.094 0.111 0.000 1.038 160 V CA 1.502 63.892 62.300 0.150 0.000 1.002 160 V CB -0.425 31.572 31.823 0.289 0.000 0.641 160 V HN 0.315 nan 8.190 nan 0.000 0.449 161 L N 0.214 121.546 121.223 0.181 0.000 2.064 161 L HA -0.309 4.031 4.340 -0.000 0.000 0.216 161 L C 2.330 179.297 176.870 0.161 0.000 1.077 161 L CA 2.286 57.232 54.840 0.178 0.000 0.766 161 L CB -0.669 41.510 42.059 0.200 0.000 0.890 161 L HN 0.474 nan 8.230 nan 0.000 0.435 162 D N -0.914 119.544 120.400 0.096 0.000 2.084 162 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 162 D C 2.215 178.534 176.300 0.031 0.000 0.990 162 D CA 1.231 55.267 54.000 0.060 0.000 0.826 162 D CB 0.108 40.928 40.800 0.033 0.000 0.971 162 D HN 0.275 nan 8.370 nan 0.000 0.453 163 Q N -0.325 119.480 119.800 0.009 0.000 1.927 163 Q HA -0.177 4.163 4.340 -0.000 0.000 0.210 163 Q C 1.961 177.895 176.000 -0.110 0.000 1.001 163 Q CA 1.498 57.278 55.803 -0.037 0.000 0.862 163 Q CB -0.074 28.643 28.738 -0.035 0.000 0.934 163 Q HN 0.033 nan 8.270 nan 0.000 0.420 164 K N -0.643 119.640 120.400 -0.195 0.000 2.519 164 K HA -0.072 4.248 4.320 -0.000 0.000 0.196 164 K C 0.735 176.815 176.600 -0.866 0.000 1.041 164 K CA 1.065 57.047 56.287 -0.509 0.000 0.954 164 K CB 0.172 32.294 32.500 -0.629 0.000 0.774 164 K HN 0.188 nan 8.250 nan 0.000 0.480 165 F N -2.022 117.884 119.950 -0.073 0.000 2.828 165 F HA 0.259 4.786 4.527 -0.000 0.000 0.368 165 F C 0.501 176.277 175.800 -0.040 0.000 0.877 165 F CA 0.041 58.002 58.000 -0.065 0.000 1.071 165 F CB 0.540 39.488 39.000 -0.087 0.000 1.006 165 F HN -0.083 nan 8.300 nan 0.000 0.598 166 G N 2.895 111.769 108.800 0.123 0.000 3.391 166 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.675 166 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.675 166 G C -0.636 174.309 174.900 0.076 0.000 0.899 166 G CA -0.544 44.599 45.100 0.072 0.000 0.755 166 G HN 0.231 nan 8.290 nan 0.000 0.475 167 I N 2.894 123.496 120.570 0.053 0.000 2.428 167 I HA 0.372 4.542 4.170 -0.000 0.000 0.296 167 I C 1.595 177.726 176.117 0.023 0.000 0.985 167 I CA -0.979 60.344 61.300 0.038 0.000 1.260 167 I CB 1.436 39.453 38.000 0.029 0.000 1.389 167 I HN 0.480 nan 8.210 nan 0.000 0.484 168 I N 3.980 124.561 120.570 0.018 0.000 2.556 168 I HA 0.049 4.219 4.170 -0.000 0.000 0.251 168 I C 0.352 176.473 176.117 0.007 0.000 1.105 168 I CA 0.630 61.938 61.300 0.012 0.000 1.436 168 I CB 0.132 38.138 38.000 0.011 0.000 1.139 168 I HN 0.601 nan 8.210 nan 0.000 0.438 169 K N 0.534 120.938 120.400 0.006 0.000 2.622 169 K HA 0.563 4.883 4.320 -0.000 0.000 0.273 169 K C -1.115 175.487 176.600 0.002 0.000 0.957 169 K CA -0.850 55.439 56.287 0.002 0.000 0.861 169 K CB 1.425 33.926 32.500 0.001 0.000 1.405 169 K HN -0.002 nan 8.250 nan 0.000 0.406 170 G N 0.999 109.799 108.800 -0.000 0.000 2.739 170 G HA2 0.407 4.367 3.960 -0.000 0.000 0.292 170 G HA3 0.407 4.367 3.960 -0.000 0.000 0.292 170 G C -1.214 173.686 174.900 -0.000 0.000 1.444 170 G CA -0.464 44.637 45.100 0.002 0.000 1.144 170 G HN 0.553 nan 8.290 nan 0.000 0.550 171 T N 2.033 116.588 114.554 0.002 0.000 2.913 171 T HA 0.544 4.894 4.350 -0.000 0.000 0.297 171 T C 0.166 174.868 174.700 0.004 0.000 1.029 171 T CA -0.207 61.894 62.100 0.001 0.000 1.104 171 T CB 0.635 69.504 68.868 0.002 0.000 0.964 171 T HN 0.603 nan 8.240 nan 0.000 0.532 172 M N 3.811 123.413 119.600 0.002 0.000 2.386 172 M HA 0.430 4.910 4.480 -0.000 0.000 0.293 172 M C -1.666 174.638 176.300 0.008 0.000 1.120 172 M CA -0.328 54.975 55.300 0.006 0.000 0.909 172 M CB 1.859 34.457 32.600 -0.004 0.000 1.661 172 M HN 0.657 nan 8.290 nan 0.000 0.452 173 T N 2.773 117.332 114.554 0.009 0.000 2.890 173 T HA 0.363 4.713 4.350 -0.000 0.000 0.295 173 T C -0.685 174.025 174.700 0.016 0.000 0.993 173 T CA -0.350 61.757 62.100 0.012 0.000 0.979 173 T CB 1.293 70.162 68.868 0.002 0.000 0.967 173 T HN 0.690 nan 8.240 nan 0.000 0.441 174 T N 2.653 117.234 114.554 0.046 0.000 2.756 174 T HA 0.365 4.715 4.350 -0.000 0.000 0.290 174 T C 0.039 174.788 174.700 0.082 0.000 0.985 174 T CA -0.438 61.708 62.100 0.077 0.000 0.955 174 T CB 0.235 69.204 68.868 0.168 0.000 0.930 174 T HN 0.485 nan 8.240 nan 0.000 0.451 175 T N 6.532 121.101 114.554 0.025 0.000 2.855 175 T HA 0.166 4.516 4.350 -0.000 0.000 0.290 175 T C -0.042 174.674 174.700 0.027 0.000 0.941 175 T CA -0.278 61.834 62.100 0.021 0.000 1.030 175 T CB -0.506 68.346 68.868 -0.027 0.000 0.935 175 T HN 0.557 nan 8.240 nan 0.000 0.564 176 H N 1.657 120.726 119.070 -0.002 0.000 2.483 176 H HA 0.405 4.961 4.556 -0.000 0.000 0.338 176 H C 0.334 175.633 175.328 -0.049 0.000 1.152 176 H CA -0.322 55.711 56.048 -0.026 0.000 1.264 176 H CB 1.356 31.121 29.762 0.004 0.000 1.510 176 H HN 0.429 nan 8.280 nan 0.000 0.530 177 S N 2.159 117.926 115.700 0.110 0.000 2.614 177 S HA 0.100 4.570 4.470 -0.000 0.000 0.265 177 S C -0.557 174.121 174.600 0.130 0.000 1.303 177 S CA -0.531 57.662 58.200 -0.012 0.000 1.000 177 S CB 0.182 63.295 63.200 -0.145 0.000 0.935 177 S HN 0.475 nan 8.310 nan 0.000 0.551 178 Y N 0.101 120.454 120.300 0.089 0.000 2.300 178 Y HA 0.681 5.231 4.550 -0.000 0.000 0.328 178 Y C 0.577 176.495 175.900 0.029 0.000 1.270 178 Y CA -1.053 57.070 58.100 0.038 0.000 1.352 178 Y CB -0.426 38.041 38.460 0.012 0.000 1.286 178 Y HN 0.693 nan 8.280 nan 0.000 0.536 179 T N -2.614 112.111 114.554 0.285 0.000 2.647 179 T HA 0.502 4.852 4.350 -0.000 0.000 0.295 179 T C 1.067 175.819 174.700 0.086 0.000 1.126 179 T CA -0.543 61.662 62.100 0.175 0.000 1.040 179 T CB 0.944 69.852 68.868 0.067 0.000 1.472 179 T HN 0.896 nan 8.240 nan 0.000 0.500 180 G N 0.750 109.581 108.800 0.052 0.000 2.766 180 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.222 180 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.222 180 G C 0.913 175.825 174.900 0.020 0.000 1.225 180 G CA 1.989 47.105 45.100 0.026 0.000 0.784 180 G HN 0.905 nan 8.290 nan 0.000 0.631 181 D N 0.682 121.098 120.400 0.027 0.000 2.191 181 D HA -0.101 4.539 4.640 -0.000 0.000 0.190 181 D C 1.702 178.006 176.300 0.006 0.000 1.007 181 D CA 1.123 55.164 54.000 0.067 0.000 0.865 181 D CB -0.090 40.749 40.800 0.065 0.000 0.929 181 D HN 0.512 nan 8.370 nan 0.000 0.447 182 Q N 0.602 120.363 119.800 -0.066 0.000 2.421 182 Q HA 0.166 4.506 4.340 -0.000 0.000 0.255 182 Q C -0.173 175.769 176.000 -0.095 0.000 1.013 182 Q CA -0.107 55.621 55.803 -0.126 0.000 0.895 182 Q CB 0.689 29.368 28.738 -0.097 0.000 1.271 182 Q HN 0.073 nan 8.270 nan 0.000 0.460 183 R N 1.832 122.271 120.500 -0.102 0.000 2.297 183 R HA 0.090 4.430 4.340 -0.000 0.000 0.308 183 R C 0.585 176.822 176.300 -0.104 0.000 1.029 183 R CA -0.521 55.538 56.100 -0.069 0.000 0.929 183 R CB 0.329 30.607 30.300 -0.037 0.000 1.046 183 R HN 0.616 nan 8.270 nan 0.000 0.461 184 L N 2.345 123.506 121.223 -0.103 0.000 2.353 184 L HA 0.044 4.384 4.340 -0.000 0.000 0.220 184 L C 0.013 176.829 176.870 -0.090 0.000 1.133 184 L CA 1.679 56.444 54.840 -0.125 0.000 0.798 184 L CB 0.004 42.005 42.059 -0.097 0.000 0.922 184 L HN 0.517 nan 8.230 nan 0.000 0.445 185 L N -0.236 120.949 121.223 -0.063 0.000 2.710 185 L HA 0.184 4.524 4.340 -0.000 0.000 0.262 185 L C -0.963 175.887 176.870 -0.032 0.000 0.940 185 L CA -0.965 53.849 54.840 -0.044 0.000 0.944 185 L CB 1.483 43.523 42.059 -0.032 0.000 1.348 185 L HN -0.207 nan 8.230 nan 0.000 0.425 186 D N 3.163 123.545 120.400 -0.030 0.000 6.725 186 D HA 0.093 4.733 4.640 -0.000 0.000 0.164 186 D C 0.082 176.377 176.300 -0.009 0.000 1.245 186 D CA 1.506 55.494 54.000 -0.020 0.000 0.790 186 D CB 0.346 41.137 40.800 -0.014 0.000 1.490 186 D HN 0.598 nan 8.370 nan 0.000 0.862 187 A N 1.958 124.778 122.820 0.000 0.000 2.475 187 A HA 0.801 5.121 4.320 -0.000 0.000 0.281 187 A C 0.308 177.916 177.584 0.040 0.000 1.263 187 A CA -0.310 51.736 52.037 0.015 0.000 0.776 187 A CB 0.892 19.901 19.000 0.014 0.000 1.347 187 A HN 0.436 nan 8.150 nan 0.000 0.443 191 R N 1.627 122.058 120.500 -0.114 0.000 2.105 191 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 191 R C 0.077 176.474 176.300 0.162 0.000 1.135 191 R CA 1.327 57.430 56.100 0.006 0.000 0.967 191 R CB -0.011 30.235 30.300 -0.090 0.000 0.861 191 R HN 0.249 nan 8.270 nan 0.000 0.442 192 D N 1.499 122.160 120.400 0.435 0.000 2.352 192 D HA 0.062 4.702 4.640 -0.000 0.000 0.245 192 D C 0.890 177.252 176.300 0.104 0.000 1.224 192 D CA -0.169 53.953 54.000 0.204 0.000 0.879 192 D CB 1.037 41.908 40.800 0.119 0.000 1.057 192 D HN 0.213 nan 8.370 nan 0.000 0.491 193 L N 3.324 124.580 121.223 0.056 0.000 2.642 193 L HA -0.075 4.265 4.340 -0.000 0.000 0.236 193 L C 2.041 178.907 176.870 -0.007 0.000 1.169 193 L CA 0.622 55.477 54.840 0.026 0.000 0.851 193 L CB -0.101 41.970 42.059 0.019 0.000 0.968 193 L HN 0.258 nan 8.230 nan 0.000 0.453 194 R N -0.755 119.726 120.500 -0.032 0.000 2.197 194 R HA 0.103 4.443 4.340 -0.000 0.000 0.188 194 R C 1.894 178.123 176.300 -0.118 0.000 1.015 194 R CA -0.208 55.859 56.100 -0.054 0.000 1.132 194 R CB 0.064 30.343 30.300 -0.036 0.000 1.134 194 R HN 0.026 nan 8.270 nan 0.000 0.560 195 R N 1.002 121.382 120.500 -0.200 0.000 2.362 195 R HA 0.043 4.383 4.340 -0.000 0.000 0.204 195 R C 0.886 176.866 176.300 -0.533 0.000 1.088 195 R CA 0.650 56.531 56.100 -0.364 0.000 1.121 195 R CB 0.090 30.118 30.300 -0.452 0.000 0.954 195 R HN 0.210 nan 8.270 nan 0.000 0.478 196 A N -0.193 122.447 122.820 -0.299 0.000 2.108 196 A HA 0.201 4.521 4.320 -0.000 0.000 0.206 196 A C 0.219 177.749 177.584 -0.091 0.000 1.212 196 A CA -0.236 51.701 52.037 -0.166 0.000 0.843 196 A CB 0.311 19.299 19.000 -0.020 0.000 0.902 196 A HN 0.073 nan 8.150 nan 0.000 0.477 197 R N 0.776 121.228 120.500 -0.081 0.000 2.590 197 R HA 0.385 4.725 4.340 -0.000 0.000 0.274 197 R C 0.428 176.691 176.300 -0.063 0.000 1.061 197 R CA 0.312 56.380 56.100 -0.054 0.000 1.081 197 R CB -0.433 29.845 30.300 -0.038 0.000 0.984 197 R HN 0.322 nan 8.270 nan 0.000 0.448 198 A N 2.395 125.183 122.820 -0.053 0.000 2.567 198 A HA 0.046 4.366 4.320 -0.000 0.000 0.263 198 A C 1.545 179.084 177.584 -0.075 0.000 1.030 198 A CA 0.842 52.839 52.037 -0.068 0.000 0.833 198 A CB -0.243 18.728 19.000 -0.049 0.000 0.924 198 A HN 0.863 nan 8.150 nan 0.000 0.518 199 A N 3.690 126.430 122.820 -0.133 0.000 1.865 199 A HA 0.117 4.437 4.320 -0.000 0.000 0.217 199 A C 2.085 179.644 177.584 -0.041 0.000 1.191 199 A CA 1.936 53.892 52.037 -0.134 0.000 0.623 199 A CB -0.732 18.059 19.000 -0.348 0.000 0.826 199 A HN 2.011 nan 8.150 nan 0.000 0.444 200 A N -1.306 121.425 122.820 -0.149 0.000 2.346 200 A HA 0.533 4.853 4.320 -0.000 0.000 0.242 200 A C 1.075 178.694 177.584 0.057 0.000 1.323 200 A CA 0.210 52.282 52.037 0.058 0.000 0.940 200 A CB -0.537 18.476 19.000 0.020 0.000 0.943 200 A HN 0.456 nan 8.150 nan 0.000 0.501 201 L N -1.459 119.784 121.223 0.032 0.000 3.174 201 L HA 0.243 4.583 4.340 -0.000 0.000 0.283 201 L C -0.136 176.751 176.870 0.028 0.000 1.187 201 L CA -0.014 54.841 54.840 0.025 0.000 1.018 201 L CB 0.125 42.186 42.059 0.002 0.000 1.433 201 L HN 0.635 nan 8.230 nan 0.000 0.593 202 N N -1.068 117.654 118.700 0.036 0.000 3.179 202 N HA 0.371 5.111 4.740 -0.000 0.000 0.250 202 N C -1.111 174.423 175.510 0.040 0.000 1.507 202 N CA -0.822 52.246 53.050 0.031 0.000 0.883 202 N CB 0.935 39.431 38.487 0.015 0.000 1.435 202 N HN -0.136 nan 8.380 nan 0.000 0.532 203 I N 0.848 121.437 120.570 0.031 0.000 2.312 203 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 203 I C -0.654 175.475 176.117 0.021 0.000 1.031 203 I CA -0.972 60.347 61.300 0.032 0.000 1.293 203 I CB 1.035 39.050 38.000 0.026 0.000 1.403 203 I HN 0.276 nan 8.210 nan 0.000 0.484 204 V N 9.042 128.970 119.914 0.024 0.000 2.294 204 V HA 0.246 4.366 4.120 -0.000 0.000 0.272 204 V C -2.291 173.805 176.094 0.004 0.000 1.027 204 V CA -1.750 60.553 62.300 0.005 0.000 0.823 204 V CB 0.971 32.790 31.823 -0.007 0.000 1.030 204 V HN 0.570 nan 8.190 nan 0.000 0.457 205 P HA 0.212 nan 4.420 nan 0.000 0.273 205 P C 0.148 177.445 177.300 -0.005 0.000 1.428 205 P CA 0.506 63.608 63.100 0.003 0.000 0.995 205 P CB 0.659 32.361 31.700 0.003 0.000 1.286 206 T N 1.815 116.364 114.554 -0.008 0.000 2.893 206 T HA 0.550 4.900 4.350 -0.000 0.000 0.281 206 T C 0.060 174.755 174.700 -0.007 0.000 1.027 206 T CA -0.388 61.702 62.100 -0.017 0.000 0.953 206 T CB 0.541 69.388 68.868 -0.036 0.000 1.434 206 T HN 0.083 nan 8.240 nan 0.000 0.597 207 S N 0.220 115.914 115.700 -0.009 0.000 2.607 207 S HA 0.711 5.181 4.470 -0.000 0.000 0.303 207 S C -0.867 173.728 174.600 -0.007 0.000 1.086 207 S CA -0.647 57.551 58.200 -0.003 0.000 0.995 207 S CB 1.688 64.888 63.200 0.000 0.000 1.084 207 S HN 0.806 nan 8.310 nan 0.000 0.507 208 T N 0.216 114.769 114.554 -0.002 0.000 3.548 208 T HA 0.433 4.783 4.350 -0.000 0.000 0.329 208 T C 0.593 175.293 174.700 -0.001 0.000 0.960 208 T CA -0.307 61.792 62.100 -0.001 0.000 1.041 208 T CB 0.293 69.167 68.868 0.011 0.000 1.065 208 T HN 0.711 nan 8.240 nan 0.000 0.459 209 G N 2.188 110.985 108.800 -0.004 0.000 3.061 209 G HA2 0.324 4.284 3.960 -0.000 0.000 0.208 209 G HA3 0.324 4.284 3.960 -0.000 0.000 0.208 209 G C 1.542 176.437 174.900 -0.007 0.000 1.175 209 G CA 0.502 45.599 45.100 -0.006 0.000 0.812 209 G HN 1.008 nan 8.290 nan 0.000 0.523 210 A N 0.623 123.441 122.820 -0.004 0.000 2.084 210 A HA 0.181 4.501 4.320 -0.000 0.000 0.221 210 A C 2.642 180.212 177.584 -0.024 0.000 1.161 210 A CA 2.102 54.135 52.037 -0.007 0.000 0.653 210 A CB -0.316 18.688 19.000 0.007 0.000 0.802 210 A HN 0.611 nan 8.150 nan 0.000 0.457 211 A N 1.048 123.855 122.820 -0.022 0.000 1.835 211 A HA -0.083 4.237 4.320 -0.000 0.000 0.213 211 A C 2.030 179.597 177.584 -0.029 0.000 1.210 211 A CA 1.539 53.557 52.037 -0.032 0.000 0.605 211 A CB -0.510 18.476 19.000 -0.023 0.000 0.860 211 A HN 0.634 nan 8.150 nan 0.000 0.447 212 K N -0.041 120.348 120.400 -0.019 0.000 2.442 212 K HA 0.127 4.447 4.320 -0.000 0.000 0.198 212 K C 1.608 178.198 176.600 -0.018 0.000 1.044 212 K CA 1.157 57.434 56.287 -0.017 0.000 0.948 212 K CB -0.323 32.169 32.500 -0.012 0.000 0.762 212 K HN 0.279 nan 8.250 nan 0.000 0.472 213 A N 1.334 124.142 122.820 -0.019 0.000 2.067 213 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 213 A C 2.112 179.683 177.584 -0.021 0.000 1.156 213 A CA 0.543 52.570 52.037 -0.017 0.000 0.683 213 A CB -0.172 18.822 19.000 -0.011 0.000 0.808 213 A HN 0.145 nan 8.150 nan 0.000 0.455 214 V N -0.277 119.617 119.914 -0.033 0.000 3.217 214 V HA -0.105 4.015 4.120 -0.000 0.000 0.264 214 V C 2.740 178.816 176.094 -0.029 0.000 1.135 214 V CA 1.246 63.520 62.300 -0.042 0.000 1.142 214 V CB -0.869 30.910 31.823 -0.072 0.000 0.754 214 V HN 0.561 nan 8.190 nan 0.000 0.484 215 A N 0.054 122.860 122.820 -0.023 0.000 2.067 215 A HA -0.060 4.259 4.320 -0.000 0.000 0.219 215 A C 2.020 179.597 177.584 -0.011 0.000 1.158 215 A CA 1.425 53.452 52.037 -0.016 0.000 0.661 215 A CB -0.263 18.729 19.000 -0.015 0.000 0.801 215 A HN 0.471 nan 8.150 nan 0.000 0.452 216 L N -0.643 120.573 121.223 -0.013 0.000 2.168 216 L HA -0.030 4.310 4.340 -0.000 0.000 0.203 216 L C 2.405 179.275 176.870 0.000 0.000 1.078 216 L CA 1.443 56.276 54.840 -0.012 0.000 0.780 216 L CB -0.578 41.466 42.059 -0.025 0.000 0.939 216 L HN 0.306 nan 8.230 nan 0.000 0.451 217 V N -3.470 116.447 119.914 0.005 0.000 3.217 217 V HA 0.089 4.209 4.120 -0.000 0.000 0.264 217 V C 0.801 176.909 176.094 0.023 0.000 1.135 217 V CA 0.592 62.908 62.300 0.027 0.000 1.142 217 V CB -0.524 31.316 31.823 0.028 0.000 0.754 217 V HN 0.238 nan 8.190 nan 0.000 0.484 218 L N 1.432 122.659 121.223 0.007 0.000 2.448 218 L HA 0.349 4.689 4.340 -0.000 0.000 0.257 218 L C -1.678 175.193 176.870 0.001 0.000 1.504 218 L CA -1.042 53.800 54.840 0.004 0.000 0.852 218 L CB 1.982 44.036 42.059 -0.008 0.000 1.051 218 L HN -0.033 nan 8.230 nan 0.000 0.518 219 P HA -0.229 nan 4.420 nan 0.000 0.219 219 P C 0.968 178.269 177.300 0.001 0.000 1.144 219 P CA 1.442 64.544 63.100 0.003 0.000 0.806 219 P CB 0.292 31.996 31.700 0.007 0.000 0.771 220 N N -0.635 118.066 118.700 0.002 0.000 2.453 220 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 220 N C 1.410 176.919 175.510 -0.001 0.000 1.041 220 N CA 0.666 53.717 53.050 0.002 0.000 0.900 220 N CB -0.411 38.078 38.487 0.004 0.000 0.961 220 N HN 0.014 nan 8.380 nan 0.000 0.443 221 L N 0.176 121.396 121.223 -0.005 0.000 2.640 221 L HA 0.180 4.520 4.340 -0.000 0.000 0.230 221 L C 0.589 177.453 176.870 -0.010 0.000 1.123 221 L CA 0.171 55.006 54.840 -0.009 0.000 0.900 221 L CB -1.100 40.948 42.059 -0.019 0.000 1.146 221 L HN 0.218 nan 8.230 nan 0.000 0.484 222 K N 1.204 121.599 120.400 -0.007 0.000 2.511 222 K HA 0.113 4.433 4.320 -0.000 0.000 0.280 222 K C 0.925 177.522 176.600 -0.006 0.000 1.008 222 K CA 0.989 57.271 56.287 -0.007 0.000 1.050 222 K CB 0.216 32.713 32.500 -0.005 0.000 0.889 222 K HN 0.299 nan 8.250 nan 0.000 0.484 223 G N 3.602 112.398 108.800 -0.007 0.000 2.314 223 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.292 223 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.292 223 G C 0.113 175.010 174.900 -0.004 0.000 1.059 223 G CA 0.730 45.827 45.100 -0.005 0.000 0.982 223 G HN 0.812 nan 8.290 nan 0.000 0.505 224 K N -1.709 118.687 120.400 -0.006 0.000 2.611 224 K HA 0.308 4.628 4.320 -0.000 0.000 0.209 224 K C 0.925 177.520 176.600 -0.008 0.000 1.658 224 K CA -0.038 56.245 56.287 -0.006 0.000 1.080 224 K CB 0.633 33.130 32.500 -0.005 0.000 1.430 224 K HN 0.366 nan 8.250 nan 0.000 0.596 225 L N 0.955 122.171 121.223 -0.013 0.000 2.271 225 L HA 0.502 4.842 4.340 -0.000 0.000 0.265 225 L C -0.391 176.471 176.870 -0.013 0.000 1.013 225 L CA -0.916 53.915 54.840 -0.016 0.000 0.820 225 L CB 1.590 43.633 42.059 -0.027 0.000 1.352 225 L HN 0.219 nan 8.230 nan 0.000 0.443 226 N N -1.368 117.325 118.700 -0.013 0.000 3.352 226 N HA 0.655 5.395 4.740 -0.000 0.000 0.325 226 N C -0.786 174.720 175.510 -0.006 0.000 1.375 226 N CA -0.118 52.927 53.050 -0.009 0.000 0.842 226 N CB 0.928 39.412 38.487 -0.005 0.000 1.810 226 N HN 0.980 nan 8.380 nan 0.000 0.418 227 G N -1.173 107.625 108.800 -0.002 0.000 2.362 227 G HA2 0.391 4.351 3.960 -0.000 0.000 0.656 227 G HA3 0.391 4.351 3.960 -0.000 0.000 0.656 227 G C -1.291 173.612 174.900 0.005 0.000 1.376 227 G CA -0.453 44.648 45.100 0.002 0.000 0.971 227 G HN 1.304 nan 8.290 nan 0.000 0.636 228 I N -1.559 119.017 120.570 0.009 0.000 3.449 228 I HA 1.009 5.179 4.170 -0.000 0.000 0.294 228 I C 0.288 176.418 176.117 0.023 0.000 1.163 228 I CA -1.145 60.162 61.300 0.012 0.000 1.010 228 I CB 1.222 39.227 38.000 0.009 0.000 1.307 228 I HN 1.958 nan 8.210 nan 0.000 0.518 229 A N 1.924 124.759 122.820 0.025 0.000 2.401 229 A HA 0.798 5.118 4.320 -0.000 0.000 0.310 229 A C -1.164 176.443 177.584 0.039 0.000 1.075 229 A CA -0.649 51.415 52.037 0.045 0.000 0.746 229 A CB 1.493 20.522 19.000 0.048 0.000 1.277 229 A HN 0.695 nan 8.150 nan 0.000 0.425 230 L N 3.051 124.307 121.223 0.057 0.000 2.318 230 L HA 0.438 4.778 4.340 -0.000 0.000 0.277 230 L C -0.268 176.645 176.870 0.072 0.000 1.008 230 L CA -0.883 53.985 54.840 0.047 0.000 0.846 230 L CB 1.240 43.320 42.059 0.035 0.000 1.220 230 L HN 0.631 nan 8.230 nan 0.000 0.423 231 R N 2.914 123.452 120.500 0.062 0.000 2.308 231 R HA 0.567 4.907 4.340 -0.000 0.000 0.305 231 R C -0.369 175.982 176.300 0.085 0.000 1.053 231 R CA -0.387 55.765 56.100 0.086 0.000 0.957 231 R CB 1.641 31.979 30.300 0.062 0.000 1.022 231 R HN 0.469 nan 8.270 nan 0.000 0.461 232 V N -0.037 119.933 119.914 0.092 0.000 3.040 232 V HA 0.545 4.665 4.120 -0.000 0.000 0.312 232 V C -2.518 173.636 176.094 0.100 0.000 1.115 232 V CA -2.922 59.427 62.300 0.083 0.000 0.998 232 V CB 2.424 34.277 31.823 0.050 0.000 1.042 232 V HN 0.437 nan 8.190 nan 0.000 0.433 233 P HA 0.179 nan 4.420 nan 0.000 0.240 233 P C -0.364 176.939 177.300 0.004 0.000 1.594 233 P CA 0.907 64.125 63.100 0.197 0.000 1.184 233 P CB -0.800 30.995 31.700 0.158 0.000 1.915 234 T N -0.906 113.443 114.554 -0.342 0.000 3.105 234 T HA 0.323 4.673 4.350 -0.000 0.000 0.321 234 T C -2.448 171.686 174.700 -0.944 0.000 1.135 234 T CA -2.004 59.843 62.100 -0.421 0.000 1.053 234 T CB 2.344 71.092 68.868 -0.201 0.000 1.133 234 T HN -0.154 nan 8.240 nan 0.000 0.463 235 P HA -0.056 nan 4.420 nan 0.000 0.213 235 P C 0.223 177.351 177.300 -0.285 0.000 1.170 235 P CA 1.120 63.905 63.100 -0.524 0.000 0.893 235 P CB 0.127 31.763 31.700 -0.107 0.000 0.784 236 N N -2.319 116.274 118.700 -0.178 0.000 2.455 236 N HA 0.430 5.170 4.740 -0.000 0.000 0.278 236 N C -1.791 173.657 175.510 -0.104 0.000 1.291 236 N CA -0.758 52.230 53.050 -0.104 0.000 0.780 236 N CB 1.650 40.116 38.487 -0.035 0.000 1.520 236 N HN -0.229 nan 8.380 nan 0.000 0.486 237 V N 0.449 120.289 119.914 -0.122 0.000 3.183 237 V HA -0.109 4.011 4.120 -0.000 0.000 0.459 237 V C -0.917 175.055 176.094 -0.205 0.000 0.682 237 V CA 0.028 62.263 62.300 -0.110 0.000 1.997 237 V CB -1.396 30.440 31.823 0.021 0.000 2.466 237 V HN 0.765 nan 8.190 nan 0.000 0.495 238 S N 2.892 118.298 115.700 -0.491 0.000 2.677 238 S HA 0.927 5.397 4.470 -0.000 0.000 0.304 238 S C -0.509 173.895 174.600 -0.327 0.000 1.108 238 S CA -0.339 57.499 58.200 -0.603 0.000 0.944 238 S CB 2.607 65.032 63.200 -1.292 0.000 1.127 238 S HN 1.641 nan 8.310 nan 0.000 0.511 239 V N 2.035 121.860 119.914 -0.150 0.000 2.711 239 V HA 0.634 4.754 4.120 -0.000 0.000 0.304 239 V C -1.029 175.014 176.094 -0.085 0.000 1.097 239 V CA -0.676 61.500 62.300 -0.206 0.000 0.906 239 V CB 1.592 32.845 31.823 -0.949 0.000 1.015 239 V HN 0.841 nan 8.190 nan 0.000 0.427 240 V N 3.050 122.941 119.914 -0.038 0.000 2.567 240 V HA 0.753 4.873 4.120 -0.000 0.000 0.289 240 V C -0.329 175.702 176.094 -0.105 0.000 1.049 240 V CA -0.172 62.110 62.300 -0.031 0.000 0.969 240 V CB 1.668 33.496 31.823 0.007 0.000 0.995 240 V HN 0.999 nan 8.190 nan 0.000 0.471 241 D N 3.937 124.300 120.400 -0.061 0.000 2.472 241 D HA 0.425 5.065 4.640 -0.000 0.000 0.234 241 D C -0.854 175.443 176.300 -0.003 0.000 1.088 241 D CA -0.345 53.615 54.000 -0.067 0.000 0.882 241 D CB 1.239 41.998 40.800 -0.069 0.000 1.037 241 D HN 0.709 nan 8.370 nan 0.000 0.520 242 L N 4.335 125.582 121.223 0.041 0.000 2.307 242 L HA 0.645 4.985 4.340 -0.000 0.000 0.282 242 L C -1.334 175.571 176.870 0.058 0.000 1.051 242 L CA -0.539 54.354 54.840 0.089 0.000 0.804 242 L CB 1.616 43.819 42.059 0.240 0.000 1.197 242 L HN 0.247 nan 8.230 nan 0.000 0.431 243 V N 5.709 125.646 119.914 0.038 0.000 2.638 243 V HA 0.768 4.888 4.120 -0.000 0.000 0.306 243 V C -0.636 175.470 176.094 0.019 0.000 1.052 243 V CA -0.378 61.934 62.300 0.020 0.000 0.885 243 V CB 1.973 33.799 31.823 0.006 0.000 0.999 243 V HN 0.753 nan 8.190 nan 0.000 0.424 244 V N 2.083 122.005 119.914 0.012 0.000 3.147 244 V HA 0.678 4.798 4.120 -0.000 0.000 0.306 244 V C -0.941 175.148 176.094 -0.008 0.000 1.209 244 V CA -0.804 61.501 62.300 0.007 0.000 1.023 244 V CB 2.010 33.844 31.823 0.019 0.000 1.059 244 V HN 0.916 nan 8.190 nan 0.000 0.435 245 Q N 2.144 121.942 119.800 -0.004 0.000 2.340 245 Q HA 0.684 5.024 4.340 -0.000 0.000 0.259 245 Q C -0.575 175.425 176.000 0.000 0.000 0.964 245 Q CA -0.582 55.218 55.803 -0.006 0.000 0.900 245 Q CB 1.836 30.574 28.738 -0.000 0.000 1.228 245 Q HN 1.334 nan 8.270 nan 0.000 0.449 246 V N 1.336 121.246 119.914 -0.007 0.000 3.096 246 V HA 0.522 4.642 4.120 -0.000 0.000 0.319 246 V C 0.678 176.792 176.094 0.034 0.000 1.082 246 V CA 0.272 62.584 62.300 0.019 0.000 1.022 246 V CB 1.551 33.377 31.823 0.005 0.000 1.103 246 V HN 0.891 nan 8.190 nan 0.000 0.455 247 S N -0.245 115.491 115.700 0.060 0.000 2.483 247 S HA 0.152 4.622 4.470 -0.000 0.000 0.221 247 S C 0.888 175.530 174.600 0.070 0.000 1.030 247 S CA 0.388 58.619 58.200 0.052 0.000 0.925 247 S CB -0.232 62.994 63.200 0.043 0.000 0.795 247 S HN 0.847 nan 8.310 nan 0.000 0.511 248 K N 2.665 123.137 120.400 0.121 0.000 2.268 248 K HA 0.249 4.569 4.320 -0.000 0.000 0.276 248 K C -0.827 175.878 176.600 0.175 0.000 1.080 248 K CA -0.447 55.933 56.287 0.155 0.000 0.910 248 K CB 0.406 33.025 32.500 0.197 0.000 1.163 248 K HN 0.138 nan 8.250 nan 0.000 0.465 249 K N 1.981 122.447 120.400 0.109 0.000 2.559 249 K HA -0.060 4.260 4.320 -0.000 0.000 0.279 249 K C 0.342 177.020 176.600 0.130 0.000 0.967 249 K CA 0.667 57.007 56.287 0.087 0.000 1.000 249 K CB 0.681 33.228 32.500 0.078 0.000 0.890 249 K HN 0.677 nan 8.250 nan 0.000 0.501 250 T N 0.714 115.314 114.554 0.077 0.000 2.661 250 T HA 0.583 4.933 4.350 -0.000 0.000 0.305 250 T C -1.973 172.803 174.700 0.126 0.000 1.535 250 T CA -0.869 61.282 62.100 0.086 0.000 1.000 250 T CB 0.504 69.294 68.868 -0.129 0.000 1.811 250 T HN 0.473 nan 8.240 nan 0.000 0.471 251 F N -0.596 119.324 119.950 -0.050 0.000 2.664 251 F HA 0.901 5.428 4.527 -0.000 0.000 0.317 251 F C 1.141 176.903 175.800 -0.064 0.000 1.108 251 F CA -0.650 57.321 58.000 -0.048 0.000 0.957 251 F CB 0.391 39.384 39.000 -0.011 0.000 1.365 251 F HN 0.673 nan 8.300 nan 0.000 0.475 252 A N 0.499 123.381 122.820 0.104 0.000 1.869 252 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 252 A C 1.784 179.345 177.584 -0.037 0.000 1.203 252 A CA 2.458 54.502 52.037 0.013 0.000 0.638 252 A CB -1.166 17.884 19.000 0.083 0.000 0.831 252 A HN 0.912 nan 8.150 nan 0.000 0.450 253 E N -0.485 119.806 120.200 0.152 0.000 2.118 253 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 253 E C 1.944 178.442 176.600 -0.169 0.000 0.992 253 E CA 1.347 57.821 56.400 0.123 0.000 0.804 253 E CB -0.214 29.746 29.700 0.434 0.000 0.741 253 E HN 0.813 nan 8.360 nan 0.000 0.458 254 E N 0.181 119.868 120.200 -0.855 0.000 2.106 254 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 254 E C 1.856 178.285 176.600 -0.286 0.000 0.984 254 E CA 1.047 57.010 56.400 -0.728 0.000 0.806 254 E CB 0.203 29.165 29.700 -1.230 0.000 0.750 254 E HN 0.105 nan 8.360 nan 0.000 0.458 255 V N 1.535 121.244 119.914 -0.342 0.000 2.237 255 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 255 V C 1.844 177.818 176.094 -0.201 0.000 1.046 255 V CA 2.281 64.393 62.300 -0.313 0.000 1.007 255 V CB -0.785 30.840 31.823 -0.331 0.000 0.638 255 V HN 0.339 nan 8.190 nan 0.000 0.445 256 N N 0.288 118.985 118.700 -0.005 0.000 2.289 256 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 256 N C 1.783 177.358 175.510 0.108 0.000 1.016 256 N CA 1.046 54.194 53.050 0.162 0.000 0.872 256 N CB -0.212 38.343 38.487 0.114 0.000 0.973 256 N HN 0.525 nan 8.380 nan 0.000 0.433 257 A N 1.109 123.940 122.820 0.018 0.000 1.930 257 A HA 0.164 4.484 4.320 -0.000 0.000 0.215 257 A C 2.321 179.908 177.584 0.006 0.000 1.176 257 A CA 1.157 53.207 52.037 0.021 0.000 0.632 257 A CB -0.503 18.499 19.000 0.004 0.000 0.819 257 A HN 0.297 nan 8.150 nan 0.000 0.445 258 A N -1.203 121.584 122.820 -0.055 0.000 2.019 258 A HA 0.054 4.374 4.320 -0.000 0.000 0.219 258 A C 1.846 179.397 177.584 -0.055 0.000 1.164 258 A CA 1.387 53.365 52.037 -0.099 0.000 0.644 258 A CB -0.612 18.316 19.000 -0.120 0.000 0.805 258 A HN 0.422 nan 8.150 nan 0.000 0.449 259 F N -0.139 119.832 119.950 0.035 0.000 2.149 259 F HA 0.027 4.554 4.527 -0.000 0.000 0.294 259 F C 2.483 178.284 175.800 0.001 0.000 1.095 259 F CA 0.935 58.947 58.000 0.020 0.000 1.276 259 F CB -0.592 38.400 39.000 -0.014 0.000 1.023 259 F HN 0.103 nan 8.300 nan 0.000 0.480 260 R N 0.687 121.303 120.500 0.192 0.000 2.103 260 R HA -0.226 4.114 4.340 -0.000 0.000 0.242 260 R C 1.833 178.175 176.300 0.071 0.000 1.142 260 R CA 1.999 58.156 56.100 0.095 0.000 0.960 260 R CB -1.188 29.152 30.300 0.067 0.000 0.858 260 R HN 0.454 nan 8.270 nan 0.000 0.439 261 D N 0.079 120.518 120.400 0.064 0.000 2.123 261 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 261 D C 1.577 177.910 176.300 0.056 0.000 0.992 261 D CA 1.523 55.550 54.000 0.045 0.000 0.833 261 D CB -0.343 40.472 40.800 0.024 0.000 0.954 261 D HN -0.037 nan 8.370 nan 0.000 0.455 262 S N 0.124 115.874 115.700 0.083 0.000 2.399 262 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 262 S C 2.119 176.770 174.600 0.084 0.000 1.022 262 S CA 0.833 59.090 58.200 0.094 0.000 0.983 262 S CB -0.481 62.809 63.200 0.149 0.000 0.803 262 S HN 0.544 nan 8.310 nan 0.000 0.480 263 A N 1.609 124.472 122.820 0.070 0.000 2.225 263 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 263 A C 1.808 179.418 177.584 0.044 0.000 1.164 263 A CA 1.368 53.423 52.037 0.030 0.000 0.710 263 A CB -0.344 18.639 19.000 -0.028 0.000 0.780 263 A HN 0.776 nan 8.150 nan 0.000 0.473 264 E N -2.264 117.967 120.200 0.051 0.000 2.571 264 E HA 0.173 4.522 4.350 -0.000 0.000 0.222 264 E C 1.096 177.728 176.600 0.052 0.000 0.904 264 E CA -0.369 56.063 56.400 0.053 0.000 1.157 264 E CB 0.212 29.937 29.700 0.043 0.000 1.158 264 E HN 0.268 nan 8.360 nan 0.000 0.540 265 K N 1.375 121.806 120.400 0.051 0.000 3.946 265 K HA 0.036 4.356 4.320 -0.000 0.000 0.173 265 K C 1.919 178.549 176.600 0.049 0.000 1.146 265 K CA 0.674 56.988 56.287 0.044 0.000 1.694 265 K CB -0.232 32.289 32.500 0.036 0.000 2.333 265 K HN 0.055 nan 8.250 nan 0.000 0.498 266 E N 1.764 121.992 120.200 0.048 0.000 2.204 266 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 266 E C 1.076 177.714 176.600 0.063 0.000 0.990 266 E CA 1.249 57.678 56.400 0.049 0.000 0.821 266 E CB -0.036 29.691 29.700 0.044 0.000 0.750 266 E HN 0.297 nan 8.360 nan 0.000 0.477 267 L N 1.278 122.548 121.223 0.077 0.000 3.141 267 L HA 0.321 4.661 4.340 -0.000 0.000 0.263 267 L C 0.306 177.244 176.870 0.113 0.000 1.312 267 L CA -0.443 54.454 54.840 0.095 0.000 1.012 267 L CB 0.409 42.532 42.059 0.107 0.000 1.408 267 L HN -0.109 nan 8.230 nan 0.000 0.559 268 K N 0.715 121.179 120.400 0.107 0.000 2.349 268 K HA 0.362 4.682 4.320 -0.000 0.000 0.288 268 K C 1.143 177.857 176.600 0.190 0.000 1.058 268 K CA 0.912 57.278 56.287 0.131 0.000 0.953 268 K CB 0.684 33.244 32.500 0.099 0.000 0.997 268 K HN 0.359 nan 8.250 nan 0.000 0.477 269 G N 3.894 112.902 108.800 0.346 0.000 2.213 269 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.236 269 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.236 269 G C 0.499 175.662 174.900 0.438 0.000 0.991 269 G CA 0.111 45.463 45.100 0.420 0.000 0.629 269 G HN 0.566 nan 8.290 nan 0.000 0.517 270 I N -0.659 120.148 120.570 0.395 0.000 3.883 270 I HA 0.446 4.616 4.170 -0.000 0.000 0.305 270 I C 0.715 177.037 176.117 0.342 0.000 1.247 270 I CA 0.340 61.834 61.300 0.322 0.000 1.350 270 I CB 0.029 38.128 38.000 0.165 0.000 1.194 270 I HN 0.252 nan 8.210 nan 0.000 0.441 271 L N 1.089 122.439 121.223 0.212 0.000 2.346 271 L HA 0.570 4.910 4.340 -0.000 0.000 0.276 271 L C -1.058 175.685 176.870 -0.211 0.000 1.006 271 L CA -0.016 54.849 54.840 0.042 0.000 0.817 271 L CB 1.698 43.792 42.059 0.059 0.000 1.272 271 L HN 0.006 nan 8.230 nan 0.000 0.421 272 D N 2.437 122.598 120.400 -0.398 0.000 2.559 272 D HA 0.686 5.326 4.640 -0.000 0.000 0.250 272 D C -1.787 174.327 176.300 -0.309 0.000 1.135 272 D CA -0.279 53.359 54.000 -0.603 0.000 0.955 272 D CB 2.410 42.437 40.800 -1.288 0.000 1.442 272 D HN 0.301 nan 8.370 nan 0.000 0.471 273 V N 1.427 121.209 119.914 -0.220 0.000 2.447 273 V HA 0.283 4.403 4.120 -0.000 0.000 0.292 273 V C -0.391 175.676 176.094 -0.045 0.000 1.021 273 V CA -1.046 61.185 62.300 -0.115 0.000 0.850 273 V CB 1.242 33.032 31.823 -0.055 0.000 1.005 273 V HN 0.795 nan 8.190 nan 0.000 0.426 274 C N 4.491 123.798 119.300 0.010 0.000 2.347 274 C HA 0.474 4.934 4.460 -0.000 0.000 0.353 274 C C 0.844 175.878 174.990 0.072 0.000 1.273 274 C CA -0.192 58.877 59.018 0.085 0.000 1.861 274 C CB -0.123 27.758 27.740 0.236 0.000 2.420 274 C HN 0.909 nan 8.230 nan 0.000 0.542 275 D N 3.726 124.158 120.400 0.053 0.000 2.501 275 D HA 0.160 4.800 4.640 -0.000 0.000 0.226 275 D C 0.235 176.561 176.300 0.044 0.000 1.198 275 D CA 0.220 54.249 54.000 0.048 0.000 0.830 275 D CB 0.585 41.407 40.800 0.035 0.000 1.014 275 D HN 0.740 nan 8.370 nan 0.000 0.496 276 E N 1.168 121.397 120.200 0.048 0.000 2.299 276 E HA 0.313 4.663 4.350 -0.000 0.000 0.260 276 E C -2.338 174.285 176.600 0.038 0.000 0.944 276 E CA -1.932 54.482 56.400 0.024 0.000 0.815 276 E CB 1.785 31.478 29.700 -0.013 0.000 1.252 276 E HN -0.142 nan 8.360 nan 0.000 0.418 277 P HA 0.180 nan 4.420 nan 0.000 0.225 277 P C -0.564 176.724 177.300 -0.020 0.000 1.830 277 P CA 0.177 63.292 63.100 0.025 0.000 1.051 277 P CB -0.045 31.664 31.700 0.015 0.000 1.929 278 L N 1.547 122.746 121.223 -0.039 0.000 2.569 278 L HA 0.640 4.980 4.340 -0.000 0.000 0.247 278 L C 0.935 177.701 176.870 -0.173 0.000 1.135 278 L CA -1.107 53.609 54.840 -0.207 0.000 0.812 278 L CB 1.109 42.862 42.059 -0.510 0.000 1.431 278 L HN 0.040 nan 8.230 nan 0.000 0.499 279 V N -3.982 115.721 119.914 -0.353 0.000 3.181 279 V HA 0.354 4.474 4.120 -0.000 0.000 0.308 279 V C 0.745 176.553 176.094 -0.476 0.000 1.214 279 V CA -0.113 62.011 62.300 -0.293 0.000 1.053 279 V CB 1.183 32.931 31.823 -0.124 0.000 1.069 279 V HN 0.894 nan 8.190 nan 0.000 0.441 280 S N 0.707 116.192 115.700 -0.359 0.000 2.401 280 S HA -0.290 4.180 4.470 -0.000 0.000 0.236 280 S C 1.793 176.311 174.600 -0.137 0.000 1.058 280 S CA 2.319 60.419 58.200 -0.167 0.000 1.151 280 S CB -1.098 62.150 63.200 0.080 0.000 1.049 280 S HN 1.531 nan 8.310 nan 0.000 0.432 281 V N 3.129 122.955 119.914 -0.147 0.000 2.380 281 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 281 V C 2.110 178.061 176.094 -0.238 0.000 1.063 281 V CA 2.655 64.864 62.300 -0.152 0.000 1.055 281 V CB -1.058 30.687 31.823 -0.129 0.000 0.657 281 V HN 0.514 nan 8.190 nan 0.000 0.455 282 D N -0.353 119.805 120.400 -0.404 0.000 2.221 282 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 282 D C 1.593 177.497 176.300 -0.660 0.000 0.982 282 D CA 1.437 55.088 54.000 -0.583 0.000 0.857 282 D CB -0.234 40.069 40.800 -0.828 0.000 0.934 282 D HN 0.604 nan 8.370 nan 0.000 0.475 283 F N 0.785 120.584 119.950 -0.252 0.000 2.773 283 F HA 0.147 4.674 4.527 -0.000 0.000 0.304 283 F C 1.171 176.921 175.800 -0.083 0.000 1.129 283 F CA -0.235 57.671 58.000 -0.156 0.000 1.378 283 F CB -0.207 38.688 39.000 -0.176 0.000 1.095 283 F HN -0.414 nan 8.300 nan 0.000 0.565 284 R N -0.628 119.852 120.500 -0.035 0.000 2.583 284 R HA -0.027 4.313 4.340 -0.000 0.000 0.274 284 R C 0.761 176.988 176.300 -0.122 0.000 0.998 284 R CA 0.517 56.578 56.100 -0.066 0.000 1.081 284 R CB 0.051 30.276 30.300 -0.124 0.000 0.940 284 R HN 0.325 nan 8.270 nan 0.000 0.413 285 C N 1.763 120.948 119.300 -0.192 0.000 4.356 285 C HA -0.165 4.295 4.460 -0.000 0.000 0.296 285 C C 0.942 175.869 174.990 -0.105 0.000 1.424 285 C CA 0.923 59.629 59.018 -0.521 0.000 2.000 285 C CB -2.533 24.727 27.740 -0.799 0.000 1.262 285 C HN 0.827 nan 8.230 nan 0.000 0.789 286 S N 0.186 115.982 115.700 0.160 0.000 2.481 286 S HA 0.208 4.678 4.470 -0.000 0.000 0.276 286 S C 1.130 175.901 174.600 0.285 0.000 1.247 286 S CA -0.183 58.169 58.200 0.253 0.000 1.053 286 S CB 0.443 63.864 63.200 0.368 0.000 0.925 286 S HN 0.423 nan 8.310 nan 0.000 0.491 287 D N 3.783 124.231 120.400 0.080 0.000 2.348 287 D HA 0.006 4.646 4.640 -0.000 0.000 0.216 287 D C -0.037 176.152 176.300 -0.185 0.000 0.970 287 D CA 0.713 54.676 54.000 -0.062 0.000 0.889 287 D CB 0.011 40.664 40.800 -0.244 0.000 0.912 287 D HN 0.552 nan 8.370 nan 0.000 0.524 288 F N 0.569 120.622 119.950 0.172 0.000 2.399 288 F HA 0.095 4.622 4.527 -0.000 0.000 0.342 288 F C 1.896 177.790 175.800 0.156 0.000 1.106 288 F CA -0.517 57.566 58.000 0.137 0.000 1.196 288 F CB 1.145 40.219 39.000 0.122 0.000 1.163 288 F HN -0.306 nan 8.300 nan 0.000 0.547 289 S N -0.014 115.869 115.700 0.305 0.000 2.453 289 S HA -0.059 4.411 4.470 -0.000 0.000 0.231 289 S C 0.695 175.429 174.600 0.224 0.000 1.005 289 S CA 1.093 59.434 58.200 0.235 0.000 0.949 289 S CB -0.101 63.191 63.200 0.153 0.000 0.774 289 S HN 0.719 nan 8.310 nan 0.000 0.510 290 T N 1.146 115.835 114.554 0.224 0.000 3.548 290 T HA 0.334 4.684 4.350 -0.000 0.000 0.329 290 T C -1.413 173.309 174.700 0.036 0.000 0.960 290 T CA -0.473 61.706 62.100 0.132 0.000 1.041 290 T CB 1.433 70.394 68.868 0.154 0.000 1.065 290 T HN -0.144 nan 8.240 nan 0.000 0.459 291 T N 6.610 121.162 114.554 -0.004 0.000 2.772 291 T HA 0.503 4.853 4.350 -0.000 0.000 0.288 291 T C 0.229 174.815 174.700 -0.191 0.000 0.994 291 T CA -0.675 61.367 62.100 -0.098 0.000 0.951 291 T CB 0.292 69.155 68.868 -0.008 0.000 0.933 291 T HN 0.582 nan 8.240 nan 0.000 0.447 292 I N 3.166 123.555 120.570 -0.301 0.000 2.441 292 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 292 I C 0.637 176.665 176.117 -0.148 0.000 1.049 292 I CA -0.482 60.582 61.300 -0.392 0.000 1.381 292 I CB 0.878 38.511 38.000 -0.613 0.000 1.409 292 I HN 0.584 nan 8.210 nan 0.000 0.523 293 D N 4.337 124.683 120.400 -0.091 0.000 2.468 293 D HA 0.100 4.740 4.640 -0.000 0.000 0.218 293 D C 1.340 177.645 176.300 0.008 0.000 1.155 293 D CA -0.119 53.931 54.000 0.084 0.000 0.924 293 D CB 0.863 41.808 40.800 0.242 0.000 1.029 293 D HN 0.574 nan 8.370 nan 0.000 0.515 294 S N 1.923 117.633 115.700 0.015 0.000 2.359 294 S HA -0.255 4.215 4.470 -0.000 0.000 0.223 294 S C 1.720 176.342 174.600 0.037 0.000 1.039 294 S CA 1.372 59.587 58.200 0.025 0.000 1.042 294 S CB -0.762 62.462 63.200 0.042 0.000 0.915 294 S HN 0.404 nan 8.310 nan 0.000 0.439 295 S N 0.856 116.587 115.700 0.052 0.000 2.889 295 S HA 0.210 4.680 4.470 -0.000 0.000 0.235 295 S C 1.058 175.684 174.600 0.044 0.000 0.978 295 S CA 0.462 58.693 58.200 0.051 0.000 1.010 295 S CB -0.693 62.540 63.200 0.056 0.000 0.799 295 S HN 0.579 nan 8.310 nan 0.000 0.534 296 L N -0.426 120.813 121.223 0.028 0.000 2.902 296 L HA 0.170 4.510 4.340 -0.000 0.000 0.254 296 L C 0.174 177.038 176.870 -0.009 0.000 1.115 296 L CA -0.032 54.813 54.840 0.009 0.000 0.947 296 L CB 0.100 42.156 42.059 -0.005 0.000 1.369 296 L HN 0.165 nan 8.230 nan 0.000 0.538 297 T N 2.809 117.360 114.554 -0.005 0.000 2.778 297 T HA 0.099 4.449 4.350 -0.000 0.000 0.282 297 T C 0.032 174.731 174.700 -0.001 0.000 0.983 297 T CA 0.928 63.026 62.100 -0.004 0.000 1.193 297 T CB 0.002 68.884 68.868 0.024 0.000 0.938 297 T HN 0.054 nan 8.240 nan 0.000 0.523 298 M N 3.279 122.872 119.600 -0.012 0.000 2.456 298 M HA 0.535 5.015 4.480 -0.000 0.000 0.324 298 M C -0.950 175.337 176.300 -0.021 0.000 1.124 298 M CA -0.933 54.363 55.300 -0.006 0.000 0.959 298 M CB 2.334 34.931 32.600 -0.005 0.000 1.692 298 M HN 0.232 nan 8.290 nan 0.000 0.444 299 V N 3.544 123.451 119.914 -0.012 0.000 2.482 299 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 299 V C -0.685 175.406 176.094 -0.006 0.000 1.026 299 V CA -0.581 61.703 62.300 -0.027 0.000 0.856 299 V CB 1.746 33.542 31.823 -0.045 0.000 1.001 299 V HN 0.843 nan 8.190 nan 0.000 0.424 300 M N 2.339 121.932 119.600 -0.011 0.000 2.706 300 M HA 0.728 5.208 4.480 -0.000 0.000 0.304 300 M C 1.210 177.508 176.300 -0.004 0.000 1.217 300 M CA 0.879 56.178 55.300 -0.003 0.000 0.922 300 M CB 1.450 34.048 32.600 -0.004 0.000 1.637 300 M HN 0.896 nan 8.290 nan 0.000 0.492 301 G N 0.911 109.713 108.800 0.002 0.000 2.280 301 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.282 301 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.282 301 G C 0.328 175.232 174.900 0.006 0.000 1.000 301 G CA 0.847 45.950 45.100 0.004 0.000 0.751 301 G HN 0.932 nan 8.290 nan 0.000 0.515 302 D N -0.954 119.452 120.400 0.010 0.000 2.978 302 D HA -0.196 4.444 4.640 -0.000 0.000 0.205 302 D C 0.887 177.186 176.300 -0.003 0.000 1.093 302 D CA 1.911 55.923 54.000 0.019 0.000 1.006 302 D CB -1.076 39.744 40.800 0.033 0.000 1.116 302 D HN 0.872 nan 8.370 nan 0.000 0.419 303 D N -0.966 119.422 120.400 -0.020 0.000 2.523 303 D HA 0.058 4.698 4.640 -0.000 0.000 0.269 303 D C 0.486 176.755 176.300 -0.052 0.000 1.374 303 D CA -0.292 53.686 54.000 -0.038 0.000 0.820 303 D CB -0.311 40.486 40.800 -0.006 0.000 1.211 303 D HN 0.221 nan 8.370 nan 0.000 0.502 304 M N 2.360 121.933 119.600 -0.045 0.000 2.061 304 M HA 0.391 4.871 4.480 -0.000 0.000 0.346 304 M C -1.784 174.482 176.300 -0.058 0.000 1.112 304 M CA -0.440 54.837 55.300 -0.039 0.000 1.021 304 M CB 1.561 34.149 32.600 -0.021 0.000 1.530 304 M HN -0.280 nan 8.290 nan 0.000 0.437 305 V N 5.521 125.393 119.914 -0.070 0.000 2.459 305 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 305 V C -0.416 175.661 176.094 -0.028 0.000 1.029 305 V CA -0.730 61.522 62.300 -0.080 0.000 0.874 305 V CB 1.813 33.544 31.823 -0.153 0.000 0.985 305 V HN 0.780 nan 8.190 nan 0.000 0.438 306 K N 4.575 124.961 120.400 -0.024 0.000 2.389 306 K HA 0.642 4.962 4.320 -0.000 0.000 0.261 306 K C -1.389 175.199 176.600 -0.021 0.000 1.014 306 K CA -0.367 55.913 56.287 -0.012 0.000 0.920 306 K CB 1.476 33.965 32.500 -0.020 0.000 1.149 306 K HN 0.504 nan 8.250 nan 0.000 0.444 307 V N 5.238 125.146 119.914 -0.009 0.000 2.532 307 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 307 V C -0.118 175.851 176.094 -0.208 0.000 1.041 307 V CA -0.952 61.288 62.300 -0.101 0.000 0.926 307 V CB 1.589 33.353 31.823 -0.099 0.000 0.992 307 V HN 0.647 nan 8.190 nan 0.000 0.457 308 I N 3.441 123.822 120.570 -0.315 0.000 2.410 308 I HA 0.710 4.880 4.170 -0.000 0.000 0.286 308 I C 0.143 175.930 176.117 -0.550 0.000 1.009 308 I CA -0.424 60.648 61.300 -0.380 0.000 1.111 308 I CB 1.246 39.059 38.000 -0.313 0.000 1.262 308 I HN 0.721 nan 8.210 nan 0.000 0.443 309 A N 6.134 128.599 122.820 -0.593 0.000 2.374 309 A HA 0.836 5.156 4.320 -0.000 0.000 0.317 309 A C -1.745 175.548 177.584 -0.486 0.000 1.094 309 A CA -0.484 51.217 52.037 -0.559 0.000 0.765 309 A CB 1.002 19.668 19.000 -0.556 0.000 1.268 309 A HN 0.633 nan 8.150 nan 0.000 0.438 310 W N 0.621 121.756 121.300 -0.275 0.000 2.570 310 W HA 0.650 5.310 4.660 -0.000 0.000 0.337 310 W C -0.734 175.820 176.519 0.058 0.000 1.067 310 W CA 0.122 57.316 57.345 -0.252 0.000 1.229 310 W CB 1.426 30.293 29.460 -0.989 0.000 1.355 310 W HN 0.702 nan 8.180 nan 0.000 0.555 311 Y N -0.663 119.706 120.300 0.116 0.000 2.480 311 Y HA 0.286 4.836 4.550 -0.000 0.000 0.329 311 Y C -1.192 174.794 175.900 0.144 0.000 1.127 311 Y CA -2.416 55.763 58.100 0.132 0.000 1.037 311 Y CB 0.704 39.227 38.460 0.106 0.000 1.320 311 Y HN 0.365 nan 8.280 nan 0.000 0.446 312 D N 4.103 124.618 120.400 0.191 0.000 2.453 312 D HA 0.052 4.691 4.640 -0.000 0.000 0.223 312 D C 0.740 177.115 176.300 0.124 0.000 1.183 312 D CA 0.162 54.236 54.000 0.123 0.000 0.933 312 D CB 0.400 41.354 40.800 0.257 0.000 1.038 312 D HN 0.821 nan 8.370 nan 0.000 0.513 313 N N 3.230 121.883 118.700 -0.078 0.000 2.132 313 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 313 N C 1.068 176.664 175.510 0.143 0.000 1.015 313 N CA 1.214 54.284 53.050 0.033 0.000 0.864 313 N CB -0.000 38.444 38.487 -0.071 0.000 1.006 313 N HN 0.531 nan 8.380 nan 0.000 0.430 314 E N -0.214 120.067 120.200 0.137 0.000 2.011 314 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 314 E C 1.806 178.553 176.600 0.244 0.000 0.980 314 E CA 0.465 56.966 56.400 0.169 0.000 0.814 314 E CB -0.232 29.554 29.700 0.143 0.000 0.775 314 E HN 0.419 nan 8.360 nan 0.000 0.454 315 W N 1.401 122.747 121.300 0.077 0.000 2.407 315 W HA -0.041 4.619 4.660 -0.000 0.000 0.305 315 W C 1.947 178.525 176.519 0.098 0.000 1.196 315 W CA 1.728 59.115 57.345 0.070 0.000 1.311 315 W CB -0.489 28.988 29.460 0.029 0.000 1.135 315 W HN 0.120 nan 8.180 nan 0.000 0.514 316 G N 0.016 109.024 108.800 0.348 0.000 2.459 316 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.217 316 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.217 316 G C 1.391 176.379 174.900 0.145 0.000 1.183 316 G CA 1.366 46.618 45.100 0.253 0.000 0.776 316 G HN 0.425 nan 8.290 nan 0.000 0.552 317 Y N 1.816 122.172 120.300 0.094 0.000 2.089 317 Y HA -0.137 4.413 4.550 -0.000 0.000 0.282 317 Y C 3.129 179.022 175.900 -0.012 0.000 1.139 317 Y CA 2.072 60.212 58.100 0.066 0.000 1.123 317 Y CB -0.431 38.091 38.460 0.103 0.000 0.980 317 Y HN 0.213 nan 8.280 nan 0.000 0.493 318 S N 0.394 116.169 115.700 0.124 0.000 2.441 318 S HA -0.262 4.208 4.470 -0.000 0.000 0.242 318 S C 1.801 176.290 174.600 -0.185 0.000 1.018 318 S CA 1.338 59.530 58.200 -0.014 0.000 0.988 318 S CB -0.315 62.887 63.200 0.002 0.000 0.778 318 S HN 0.550 nan 8.310 nan 0.000 0.498 319 Q N 0.516 120.136 119.800 -0.300 0.000 2.119 319 Q HA 0.037 4.377 4.340 -0.000 0.000 0.201 319 Q C 2.279 178.154 176.000 -0.209 0.000 0.972 319 Q CA 0.916 56.530 55.803 -0.314 0.000 0.847 319 Q CB -0.212 28.340 28.738 -0.311 0.000 0.903 319 Q HN 0.353 nan 8.270 nan 0.000 0.433 320 R N 0.047 120.405 120.500 -0.237 0.000 2.075 320 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 320 R C 2.356 178.508 176.300 -0.245 0.000 1.126 320 R CA 0.623 56.582 56.100 -0.236 0.000 0.963 320 R CB -1.167 28.955 30.300 -0.296 0.000 0.858 320 R HN 0.133 nan 8.270 nan 0.000 0.435 321 V N 0.853 120.575 119.914 -0.320 0.000 2.453 321 V HA -0.209 3.911 4.120 -0.000 0.000 0.252 321 V C 2.472 178.543 176.094 -0.040 0.000 1.068 321 V CA 1.604 63.760 62.300 -0.240 0.000 1.070 321 V CB -0.471 31.190 31.823 -0.271 0.000 0.664 321 V HN 0.029 nan 8.190 nan 0.000 0.461 322 V N -0.266 119.693 119.914 0.074 0.000 2.488 322 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 322 V C 2.210 178.294 176.094 -0.017 0.000 1.046 322 V CA 1.837 64.211 62.300 0.123 0.000 1.053 322 V CB -0.592 31.218 31.823 -0.022 0.000 0.679 322 V HN 0.530 nan 8.190 nan 0.000 0.458 323 D N 0.219 120.576 120.400 -0.071 0.000 2.117 323 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 323 D C 1.960 178.203 176.300 -0.094 0.000 0.982 323 D CA 1.017 54.969 54.000 -0.080 0.000 0.828 323 D CB -0.177 40.572 40.800 -0.084 0.000 0.967 323 D HN 0.339 nan 8.370 nan 0.000 0.464 324 L N 0.639 121.792 121.223 -0.117 0.000 2.275 324 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 324 L C 1.826 178.593 176.870 -0.172 0.000 1.119 324 L CA 1.094 55.844 54.840 -0.149 0.000 0.790 324 L CB -0.338 41.634 42.059 -0.145 0.000 0.919 324 L HN -0.077 nan 8.230 nan 0.000 0.443 325 A N -1.868 120.880 122.820 -0.120 0.000 2.195 325 A HA 0.038 4.358 4.320 -0.000 0.000 0.210 325 A C 1.678 179.202 177.584 -0.100 0.000 1.165 325 A CA 0.744 52.714 52.037 -0.112 0.000 0.806 325 A CB -0.258 18.722 19.000 -0.034 0.000 0.847 325 A HN 0.439 nan 8.150 nan 0.000 0.482 326 D N -0.166 120.183 120.400 -0.085 0.000 2.327 326 D HA 0.084 4.724 4.640 -0.000 0.000 0.205 326 D C 1.712 177.980 176.300 -0.053 0.000 0.989 326 D CA 0.497 54.459 54.000 -0.064 0.000 0.873 326 D CB 0.046 40.813 40.800 -0.054 0.000 0.955 326 D HN 0.488 nan 8.370 nan 0.000 0.515 327 I N 0.592 121.110 120.570 -0.088 0.000 2.353 327 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 327 I C 2.216 178.306 176.117 -0.045 0.000 1.119 327 I CA 0.593 61.850 61.300 -0.072 0.000 1.417 327 I CB 0.065 37.983 38.000 -0.137 0.000 1.078 327 I HN -0.157 nan 8.210 nan 0.000 0.421 328 V N 0.872 120.688 119.914 -0.164 0.000 2.871 328 V HA -0.101 4.019 4.120 -0.000 0.000 0.256 328 V C 2.572 178.757 176.094 0.151 0.000 1.082 328 V CA 1.473 63.730 62.300 -0.072 0.000 1.105 328 V CB -0.614 31.053 31.823 -0.260 0.000 0.713 328 V HN 0.419 nan 8.190 nan 0.000 0.473 329 A N 0.738 123.569 122.820 0.018 0.000 1.854 329 A HA -0.194 4.126 4.320 -0.000 0.000 0.214 329 A C 2.069 179.721 177.584 0.112 0.000 1.192 329 A CA 2.020 54.053 52.037 -0.006 0.000 0.611 329 A CB -0.668 18.291 19.000 -0.068 0.000 0.832 329 A HN 0.633 nan 8.150 nan 0.000 0.442 330 N N -0.052 118.701 118.700 0.089 0.000 2.080 330 N HA -0.133 4.607 4.740 -0.000 0.000 0.189 330 N C 0.940 176.543 175.510 0.155 0.000 1.036 330 N CA 0.920 54.029 53.050 0.099 0.000 0.846 330 N CB -0.222 38.299 38.487 0.056 0.000 1.015 330 N HN 0.373 nan 8.380 nan 0.000 0.423 331 N N 0.637 119.453 118.700 0.193 0.000 2.626 331 N HA -0.096 4.644 4.740 -0.000 0.000 0.226 331 N C -0.847 174.846 175.510 0.305 0.000 1.376 331 N CA 0.299 53.483 53.050 0.223 0.000 0.894 331 N CB -0.157 38.514 38.487 0.308 0.000 1.218 331 N HN 0.398 nan 8.380 nan 0.000 0.492 332 W N 0.000 121.329 121.300 0.049 0.000 2.388 332 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 332 W CA 0.000 57.350 57.345 0.008 0.000 1.226 332 W CB 0.000 29.507 29.460 0.079 0.000 1.126 332 W HN 0.000 nan 8.180 nan 0.000 0.535