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 1q52_1_K DATA FIRST_RESID 16 DATA SEQUENCE SDNPFDAKAW RLVDGFDDLT DITYHRHVDD ATVRVAFNRP EVRNAFRPHT DATA SEQUENCE VDELYRVLDH ARMSPDVGVV LLTGNGPSPK DGGWAFCSGG DXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXH ILEVQRLIRF MPKVVICLVN GWAAGGGHSL DATA SEQUENCE HVVCDLTLAS REYARFKQTD ADVGSFDGGY GSAYLARQVG QKFAREIFFL DATA SEQUENCE GRTYTAEQMH QMGAVNAVAE HAELETVGLQ WAAEINAKSP QAQRMLKFAF DATA SEQUENCE NLLDDGLVGQ QLFAGEATRL AYMTDEAVEG RDAFLQKRPP DWSPFPRYF 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.697 174.600 0.162 0.000 1.055 16 S CA 0.000 58.275 58.200 0.124 0.000 1.107 16 S CB 0.000 63.261 63.200 0.102 0.000 0.593 17 D N 2.232 122.775 120.400 0.238 0.000 2.643 17 D HA 0.377 5.018 4.640 0.001 0.000 0.244 17 D C -0.294 176.227 176.300 0.369 0.000 1.257 17 D CA -0.236 53.937 54.000 0.287 0.000 0.831 17 D CB -0.117 40.877 40.800 0.324 0.000 1.043 17 D HN 0.295 nan 8.370 nan 0.000 0.488 18 N N 0.895 119.791 118.700 0.328 0.000 2.458 18 N HA 0.097 4.838 4.740 0.001 0.000 0.270 18 N C -1.704 173.881 175.510 0.126 0.000 1.102 18 N CA -1.331 51.932 53.050 0.355 0.000 0.967 18 N CB 1.841 40.562 38.487 0.390 0.000 1.078 18 N HN -0.000 nan 8.380 nan 0.000 0.471 19 P HA -0.067 nan 4.420 nan 0.000 0.219 19 P C 0.116 177.470 177.300 0.090 0.000 1.146 19 P CA 0.770 63.797 63.100 -0.123 0.000 0.808 19 P CB 0.029 31.540 31.700 -0.314 0.000 0.779 20 F N 1.416 121.384 119.950 0.031 0.000 2.438 20 F HA 0.261 4.789 4.527 0.001 0.000 0.356 20 F C 0.197 176.068 175.800 0.119 0.000 1.099 20 F CA -0.990 57.052 58.000 0.071 0.000 1.185 20 F CB 0.219 39.236 39.000 0.029 0.000 1.115 20 F HN -0.274 nan 8.300 nan 0.000 0.526 21 D N 5.494 125.603 120.400 -0.484 0.000 2.477 21 D HA 0.332 4.973 4.640 0.001 0.000 0.239 21 D C 0.854 176.726 176.300 -0.713 0.000 1.102 21 D CA 0.005 53.770 54.000 -0.391 0.000 0.901 21 D CB 1.167 41.865 40.800 -0.168 0.000 1.026 21 D HN 0.666 nan 8.370 nan 0.000 0.515 22 A N 4.269 126.623 122.820 -0.775 0.000 1.997 22 A HA -0.243 4.077 4.320 0.001 0.000 0.221 22 A C 1.944 179.397 177.584 -0.218 0.000 1.172 22 A CA 1.419 53.159 52.037 -0.495 0.000 0.645 22 A CB -0.286 18.709 19.000 -0.008 0.000 0.813 22 A HN 0.577 nan 8.150 nan 0.000 0.454 23 K N -0.663 119.612 120.400 -0.208 0.000 2.211 23 K HA 0.021 4.341 4.320 0.001 0.000 0.203 23 K C 1.899 178.337 176.600 -0.269 0.000 1.050 23 K CA 0.918 57.102 56.287 -0.171 0.000 0.945 23 K CB -0.201 32.214 32.500 -0.142 0.000 0.732 23 K HN 0.468 nan 8.250 nan 0.000 0.451 24 A N -0.044 122.522 122.820 -0.423 0.000 2.218 24 A HA 0.021 4.341 4.320 0.001 0.000 0.209 24 A C -0.250 176.727 177.584 -1.011 0.000 1.168 24 A CA 0.097 51.666 52.037 -0.780 0.000 0.804 24 A CB -0.093 18.411 19.000 -0.826 0.000 0.834 24 A HN 0.241 nan 8.150 nan 0.000 0.482 25 W N -0.803 120.364 121.300 -0.221 0.000 2.864 25 W HA 0.694 5.354 4.660 0.001 0.000 0.343 25 W C -0.071 176.476 176.519 0.048 0.000 1.109 25 W CA -0.835 56.473 57.345 -0.062 0.000 1.192 25 W CB 1.195 30.635 29.460 -0.033 0.000 1.426 25 W HN -0.182 nan 8.180 nan 0.000 0.529 26 R N 1.817 122.544 120.500 0.380 0.000 2.686 26 R HA 0.502 4.843 4.340 0.001 0.000 0.286 26 R C -0.751 175.703 176.300 0.257 0.000 0.969 26 R CA -1.331 54.934 56.100 0.275 0.000 0.898 26 R CB 1.557 31.926 30.300 0.115 0.000 1.183 26 R HN 0.541 nan 8.270 nan 0.000 0.456 27 L N 1.529 122.834 121.223 0.137 0.000 2.514 27 L HA 0.067 4.407 4.340 0.001 0.000 0.280 27 L C 0.329 177.134 176.870 -0.108 0.000 1.223 27 L CA -0.079 54.699 54.840 -0.103 0.000 0.864 27 L CB 0.214 42.223 42.059 -0.083 0.000 1.118 27 L HN 0.152 nan 8.230 nan 0.000 0.494 28 V N 1.674 121.433 119.914 -0.259 0.000 2.530 28 V HA 0.043 4.164 4.120 0.001 0.000 0.282 28 V C -0.324 175.761 176.094 -0.014 0.000 1.048 28 V CA -0.766 61.382 62.300 -0.253 0.000 0.997 28 V CB 1.193 32.534 31.823 -0.803 0.000 0.987 28 V HN 0.696 nan 8.190 nan 0.000 0.477 29 D N 3.533 123.947 120.400 0.023 0.000 2.458 29 D HA 0.449 5.089 4.640 0.001 0.000 0.243 29 D C 1.092 177.408 176.300 0.028 0.000 1.146 29 D CA 0.972 54.993 54.000 0.035 0.000 0.877 29 D CB 0.615 41.433 40.800 0.029 0.000 1.176 29 D HN 0.934 nan 8.370 nan 0.000 0.461 30 G N 0.755 109.514 108.800 -0.068 0.000 2.184 30 G HA2 -0.254 3.707 3.960 0.001 0.000 0.206 30 G HA3 -0.254 3.707 3.960 0.001 0.000 0.206 30 G C 0.259 174.816 174.900 -0.570 0.000 0.995 30 G CA -0.617 44.301 45.100 -0.303 0.000 0.651 30 G HN 0.412 nan 8.290 nan 0.000 0.511 31 F N 1.580 121.493 119.950 -0.063 0.000 2.855 31 F HA 0.317 4.845 4.527 0.001 0.000 0.317 31 F C 1.361 177.141 175.800 -0.033 0.000 1.169 31 F CA -0.232 57.744 58.000 -0.039 0.000 1.299 31 F CB 0.648 39.636 39.000 -0.019 0.000 0.962 31 F HN 0.003 nan 8.300 nan 0.000 0.506 32 D N 0.331 120.756 120.400 0.042 0.000 2.158 32 D HA -0.229 4.412 4.640 0.001 0.000 0.197 32 D C 1.794 178.119 176.300 0.041 0.000 0.995 32 D CA 1.766 55.784 54.000 0.030 0.000 0.846 32 D CB -0.114 40.686 40.800 0.000 0.000 0.941 32 D HN 0.407 nan 8.370 nan 0.000 0.456 33 D N 0.323 120.750 120.400 0.044 0.000 2.340 33 D HA -0.072 4.568 4.640 0.001 0.000 0.220 33 D C 0.375 176.734 176.300 0.099 0.000 1.039 33 D CA -0.101 53.932 54.000 0.055 0.000 0.866 33 D CB -0.166 40.657 40.800 0.037 0.000 0.913 33 D HN 0.233 nan 8.370 nan 0.000 0.523 34 L N 1.814 123.108 121.223 0.119 0.000 2.513 34 L HA 0.036 4.377 4.340 0.001 0.000 0.272 34 L C 1.929 178.862 176.870 0.104 0.000 1.187 34 L CA 0.268 55.181 54.840 0.121 0.000 0.895 34 L CB 0.958 43.076 42.059 0.098 0.000 1.147 34 L HN 0.073 nan 8.230 nan 0.000 0.483 35 T N -3.169 111.480 114.554 0.158 0.000 3.018 35 T HA 0.069 4.420 4.350 0.001 0.000 0.246 35 T C 0.862 175.627 174.700 0.108 0.000 1.026 35 T CA 0.106 62.285 62.100 0.133 0.000 1.081 35 T CB 0.248 69.202 68.868 0.143 0.000 0.970 35 T HN 0.487 nan 8.240 nan 0.000 0.475 36 D N 0.285 120.749 120.400 0.108 0.000 2.441 36 D HA 0.368 5.009 4.640 0.001 0.000 0.210 36 D C -0.236 176.083 176.300 0.032 0.000 1.102 36 D CA -0.006 54.049 54.000 0.092 0.000 0.840 36 D CB 0.733 41.602 40.800 0.116 0.000 0.990 36 D HN 0.346 nan 8.370 nan 0.000 0.505 37 I N 0.868 121.418 120.570 -0.034 0.000 2.656 37 I HA 0.207 4.377 4.170 0.001 0.000 0.292 37 I C 0.065 176.124 176.117 -0.097 0.000 1.144 37 I CA -0.671 60.554 61.300 -0.125 0.000 1.038 37 I CB 1.798 39.667 38.000 -0.219 0.000 1.244 37 I HN -0.195 nan 8.210 nan 0.000 0.420 38 T N 2.205 116.694 114.554 -0.109 0.000 2.945 38 T HA 0.663 5.013 4.350 0.001 0.000 0.286 38 T C -1.123 173.533 174.700 -0.072 0.000 1.025 38 T CA -0.599 61.449 62.100 -0.088 0.000 1.039 38 T CB 2.337 71.192 68.868 -0.022 0.000 1.068 38 T HN 0.409 nan 8.240 nan 0.000 0.497 39 Y N 1.691 121.781 120.300 -0.350 0.000 2.307 39 Y HA 0.479 5.030 4.550 0.001 0.000 0.323 39 Y C -1.602 174.062 175.900 -0.392 0.000 1.100 39 Y CA -1.526 56.361 58.100 -0.355 0.000 1.140 39 Y CB 0.714 38.870 38.460 -0.508 0.000 1.159 39 Y HN 0.984 nan 8.280 nan 0.000 0.436 40 H N 2.854 121.884 119.070 -0.067 0.000 2.747 40 H HA 0.758 5.314 4.556 0.001 0.000 0.371 40 H C -0.952 174.418 175.328 0.069 0.000 1.161 40 H CA -1.049 54.979 56.048 -0.034 0.000 1.167 40 H CB 1.792 31.625 29.762 0.118 0.000 1.732 40 H HN 0.513 nan 8.280 nan 0.000 0.544 41 R N 0.780 121.463 120.500 0.304 0.000 2.589 41 R HA 0.271 4.611 4.340 0.001 0.000 0.293 41 R C -0.841 175.757 176.300 0.498 0.000 0.963 41 R CA -0.607 55.703 56.100 0.350 0.000 0.905 41 R CB 0.647 31.016 30.300 0.115 0.000 1.144 41 R HN 0.772 nan 8.270 nan 0.000 0.459 42 H N 3.006 122.252 119.070 0.293 0.000 2.679 42 H HA 0.051 4.607 4.556 0.001 0.000 0.369 42 H C 0.941 176.198 175.328 -0.118 0.000 1.178 42 H CA 0.714 56.649 56.048 -0.187 0.000 1.419 42 H CB 1.384 30.918 29.762 -0.379 0.000 1.458 42 H HN 0.540 nan 8.280 nan 0.000 0.605 43 V N 0.388 119.845 119.914 -0.761 0.000 2.548 43 V HA -0.089 4.031 4.120 0.001 0.000 0.249 43 V C 0.820 176.810 176.094 -0.174 0.000 1.055 43 V CA 1.833 63.905 62.300 -0.379 0.000 1.065 43 V CB -0.012 31.557 31.823 -0.423 0.000 0.681 43 V HN 0.651 nan 8.190 nan 0.000 0.462 44 D N -0.933 119.437 120.400 -0.050 0.000 2.602 44 D HA 0.155 4.796 4.640 0.001 0.000 0.284 44 D C 0.053 176.441 176.300 0.147 0.000 1.065 44 D CA 0.293 54.342 54.000 0.082 0.000 0.923 44 D CB 0.224 41.069 40.800 0.076 0.000 1.373 44 D HN 0.459 nan 8.370 nan 0.000 0.492 45 D N 0.654 121.223 120.400 0.281 0.000 2.283 45 D HA 0.379 5.019 4.640 0.001 0.000 0.248 45 D C 0.235 176.570 176.300 0.058 0.000 1.072 45 D CA -0.288 53.728 54.000 0.027 0.000 0.929 45 D CB 1.178 41.818 40.800 -0.267 0.000 1.182 45 D HN -0.089 nan 8.370 nan 0.000 0.433 46 A N 1.421 124.261 122.820 0.033 0.000 3.029 46 A HA 0.338 4.659 4.320 0.001 0.000 0.251 46 A C -0.052 177.581 177.584 0.082 0.000 1.749 46 A CA 0.010 52.081 52.037 0.058 0.000 1.386 46 A CB -0.709 18.312 19.000 0.036 0.000 1.043 46 A HN 0.345 nan 8.150 nan 0.000 0.638 47 T N -0.009 114.623 114.554 0.131 0.000 2.912 47 T HA 0.549 4.899 4.350 0.001 0.000 0.299 47 T C -0.298 174.614 174.700 0.353 0.000 1.052 47 T CA -0.338 61.880 62.100 0.196 0.000 0.996 47 T CB 1.732 70.692 68.868 0.153 0.000 1.070 47 T HN 0.753 nan 8.240 nan 0.000 0.465 48 V N 0.753 120.864 119.914 0.328 0.000 2.919 48 V HA 0.799 4.919 4.120 0.001 0.000 0.316 48 V C -0.440 175.782 176.094 0.214 0.000 1.077 48 V CA -1.306 61.214 62.300 0.366 0.000 0.977 48 V CB 1.930 33.978 31.823 0.375 0.000 1.039 48 V HN 0.870 nan 8.190 nan 0.000 0.441 49 R N 2.111 122.621 120.500 0.017 0.000 2.360 49 R HA 0.758 5.099 4.340 0.001 0.000 0.318 49 R C -1.911 174.350 176.300 -0.065 0.000 0.950 49 R CA -0.417 55.524 56.100 -0.264 0.000 0.837 49 R CB 1.789 31.454 30.300 -1.058 0.000 1.165 49 R HN 0.765 nan 8.270 nan 0.000 0.458 50 V N 3.530 123.383 119.914 -0.100 0.000 2.444 50 V HA 0.727 4.847 4.120 0.001 0.000 0.294 50 V C -0.601 175.376 176.094 -0.196 0.000 1.022 50 V CA -0.663 61.535 62.300 -0.169 0.000 0.850 50 V CB 1.510 33.168 31.823 -0.275 0.000 0.992 50 V HN 0.911 nan 8.190 nan 0.000 0.426 51 A N 4.341 127.027 122.820 -0.224 0.000 2.422 51 A HA 0.854 5.175 4.320 0.001 0.000 0.302 51 A C -0.927 176.511 177.584 -0.244 0.000 1.041 51 A CA -0.540 51.395 52.037 -0.170 0.000 0.708 51 A CB 0.918 19.863 19.000 -0.092 0.000 1.257 51 A HN 0.587 nan 8.150 nan 0.000 0.414 52 F N 1.592 121.520 119.950 -0.036 0.000 2.572 52 F HA 0.171 4.698 4.527 0.001 0.000 0.370 52 F C 1.287 177.062 175.800 -0.042 0.000 1.103 52 F CA 0.884 58.849 58.000 -0.058 0.000 1.286 52 F CB 0.742 39.680 39.000 -0.103 0.000 1.105 52 F HN 0.687 nan 8.300 nan 0.000 0.583 53 N N 2.662 121.442 118.700 0.134 0.000 2.553 53 N HA 0.214 4.955 4.740 0.001 0.000 0.298 53 N C -0.834 174.714 175.510 0.064 0.000 1.596 53 N CA -0.294 52.792 53.050 0.061 0.000 0.910 53 N CB 0.153 38.647 38.487 0.011 0.000 1.336 53 N HN 0.456 nan 8.380 nan 0.000 0.497 54 R N 0.241 120.788 120.500 0.079 0.000 2.886 54 R HA 0.284 4.624 4.340 0.001 0.000 0.306 54 R C -1.884 174.415 176.300 -0.002 0.000 1.300 54 R CA -1.238 54.883 56.100 0.035 0.000 1.441 54 R CB 0.936 31.260 30.300 0.041 0.000 1.328 54 R HN 0.161 nan 8.270 nan 0.000 0.629 55 P HA -0.176 nan 4.420 nan 0.000 0.218 55 P C 0.285 177.548 177.300 -0.062 0.000 1.149 55 P CA 1.308 64.388 63.100 -0.033 0.000 0.817 55 P CB 0.424 32.096 31.700 -0.047 0.000 0.785 56 E N 0.006 120.171 120.200 -0.059 0.000 2.160 56 E HA -0.099 4.251 4.350 0.001 0.000 0.195 56 E C 1.327 177.883 176.600 -0.072 0.000 0.991 56 E CA 0.849 57.209 56.400 -0.066 0.000 0.810 56 E CB -1.144 28.525 29.700 -0.052 0.000 0.742 56 E HN 0.143 nan 8.360 nan 0.000 0.466 57 V N 0.681 120.552 119.914 -0.071 0.000 2.982 57 V HA 0.233 4.353 4.120 0.001 0.000 0.368 57 V C -0.023 175.998 176.094 -0.121 0.000 1.350 57 V CA -0.243 62.002 62.300 -0.092 0.000 1.251 57 V CB -1.069 30.705 31.823 -0.081 0.000 1.284 57 V HN 0.227 nan 8.190 nan 0.000 0.533 58 R N 1.456 121.891 120.500 -0.108 0.000 3.641 58 R HA -0.209 4.131 4.340 0.001 0.000 0.286 58 R C 0.651 176.867 176.300 -0.140 0.000 1.153 58 R CA 0.669 56.704 56.100 -0.108 0.000 0.775 58 R CB -1.680 28.522 30.300 -0.164 0.000 1.215 58 R HN 0.605 nan 8.270 nan 0.000 0.474 59 N N -2.498 116.130 118.700 -0.120 0.000 2.708 59 N HA -0.232 4.509 4.740 0.001 0.000 0.249 59 N C -0.027 175.266 175.510 -0.362 0.000 1.097 59 N CA 1.404 54.351 53.050 -0.172 0.000 0.710 59 N CB -0.955 37.437 38.487 -0.158 0.000 1.032 59 N HN 0.621 nan 8.380 nan 0.000 0.551 60 A N 0.265 122.907 122.820 -0.297 0.000 2.531 60 A HA 0.349 4.670 4.320 0.001 0.000 0.236 60 A C 0.463 177.899 177.584 -0.247 0.000 1.062 60 A CA 0.000 51.807 52.037 -0.383 0.000 0.760 60 A CB -0.100 18.718 19.000 -0.304 0.000 0.995 60 A HN 0.317 nan 8.150 nan 0.000 0.501 61 F N 0.940 120.776 119.950 -0.191 0.000 2.420 61 F HA 0.709 5.237 4.527 0.001 0.000 0.342 61 F C 0.469 176.253 175.800 -0.026 0.000 1.113 61 F CA -1.263 56.697 58.000 -0.067 0.000 1.059 61 F CB 0.901 39.897 39.000 -0.007 0.000 1.128 61 F HN 0.760 nan 8.300 nan 0.000 0.475 62 R N 2.615 123.267 120.500 0.254 0.000 2.700 62 R HA 0.603 4.943 4.340 0.001 0.000 0.253 62 R C -2.452 173.975 176.300 0.213 0.000 1.091 62 R CA -1.767 54.450 56.100 0.196 0.000 1.104 62 R CB 0.091 30.469 30.300 0.129 0.000 1.202 62 R HN 0.274 nan 8.270 nan 0.000 0.532 63 P HA -0.234 nan 4.420 nan 0.000 0.216 63 P C 0.874 178.250 177.300 0.126 0.000 1.154 63 P CA 1.649 64.837 63.100 0.146 0.000 0.865 63 P CB -0.098 31.684 31.700 0.136 0.000 0.789 64 H N -1.130 117.984 119.070 0.075 0.000 2.423 64 H HA -0.064 4.493 4.556 0.001 0.000 0.297 64 H C 1.504 176.861 175.328 0.049 0.000 1.075 64 H CA 2.080 58.163 56.048 0.058 0.000 1.342 64 H CB -0.716 29.075 29.762 0.050 0.000 1.395 64 H HN -0.038 nan 8.280 nan 0.000 0.530 65 T N -0.177 114.358 114.554 -0.032 0.000 2.708 65 T HA -0.136 4.215 4.350 0.001 0.000 0.266 65 T C 2.219 176.836 174.700 -0.138 0.000 1.037 65 T CA 1.505 63.578 62.100 -0.045 0.000 1.146 65 T CB -0.548 68.435 68.868 0.192 0.000 0.865 65 T HN 0.177 nan 8.240 nan 0.000 0.435 66 V N 2.213 122.036 119.914 -0.151 0.000 2.407 66 V HA -0.180 3.940 4.120 0.001 0.000 0.248 66 V C 2.393 178.237 176.094 -0.416 0.000 1.055 66 V CA 1.665 63.756 62.300 -0.348 0.000 1.049 66 V CB -0.672 30.893 31.823 -0.430 0.000 0.662 66 V HN 0.389 nan 8.190 nan 0.000 0.455 67 D N 0.146 120.386 120.400 -0.268 0.000 2.092 67 D HA -0.178 4.463 4.640 0.001 0.000 0.193 67 D C 2.261 178.498 176.300 -0.105 0.000 0.994 67 D CA 1.519 55.452 54.000 -0.113 0.000 0.828 67 D CB -0.217 40.574 40.800 -0.016 0.000 0.963 67 D HN 0.554 nan 8.370 nan 0.000 0.450 68 E N -0.131 119.932 120.200 -0.227 0.000 2.077 68 E HA -0.166 4.184 4.350 0.001 0.000 0.193 68 E C 2.113 178.603 176.600 -0.183 0.000 0.989 68 E CA 0.379 56.669 56.400 -0.183 0.000 0.800 68 E CB -0.099 29.445 29.700 -0.259 0.000 0.746 68 E HN 0.112 nan 8.360 nan 0.000 0.452 69 L N 0.185 121.264 121.223 -0.240 0.000 2.056 69 L HA -0.174 4.167 4.340 0.001 0.000 0.207 69 L C 2.182 178.896 176.870 -0.260 0.000 1.078 69 L CA 1.639 56.293 54.840 -0.311 0.000 0.749 69 L CB -0.638 41.219 42.059 -0.337 0.000 0.901 69 L HN 0.115 nan 8.230 nan 0.000 0.433 70 Y N 0.313 120.447 120.300 -0.276 0.000 2.145 70 Y HA -0.250 4.300 4.550 0.001 0.000 0.286 70 Y C 2.663 178.496 175.900 -0.113 0.000 1.145 70 Y CA 1.916 59.903 58.100 -0.188 0.000 1.148 70 Y CB -0.061 38.302 38.460 -0.161 0.000 0.981 70 Y HN 0.138 nan 8.280 nan 0.000 0.507 71 R N -0.785 119.788 120.500 0.121 0.000 2.073 71 R HA -0.156 4.185 4.340 0.001 0.000 0.234 71 R C 2.168 178.474 176.300 0.010 0.000 1.134 71 R CA 1.695 57.886 56.100 0.151 0.000 0.952 71 R CB -0.874 29.554 30.300 0.214 0.000 0.850 71 R HN 0.265 nan 8.270 nan 0.000 0.433 72 V N 1.725 121.494 119.914 -0.242 0.000 2.295 72 V HA -0.221 3.900 4.120 0.001 0.000 0.246 72 V C 2.382 178.094 176.094 -0.638 0.000 1.049 72 V CA 1.648 63.526 62.300 -0.703 0.000 1.024 72 V CB -0.405 30.854 31.823 -0.940 0.000 0.648 72 V HN 0.270 nan 8.190 nan 0.000 0.447 73 L N -0.116 120.815 121.223 -0.486 0.000 2.093 73 L HA -0.186 4.155 4.340 0.001 0.000 0.208 73 L C 2.381 179.073 176.870 -0.298 0.000 1.085 73 L CA 1.870 56.472 54.840 -0.397 0.000 0.755 73 L CB -0.588 41.239 42.059 -0.385 0.000 0.904 73 L HN 0.394 nan 8.230 nan 0.000 0.435 74 D N -0.875 119.329 120.400 -0.327 0.000 2.144 74 D HA -0.260 4.380 4.640 0.001 0.000 0.199 74 D C 2.171 178.459 176.300 -0.021 0.000 0.984 74 D CA 1.104 54.980 54.000 -0.208 0.000 0.834 74 D CB -0.012 40.649 40.800 -0.231 0.000 0.955 74 D HN 0.281 nan 8.370 nan 0.000 0.465 75 H N -0.138 118.910 119.070 -0.037 0.000 2.353 75 H HA -0.068 4.489 4.556 0.001 0.000 0.300 75 H C 1.767 177.144 175.328 0.081 0.000 1.090 75 H CA 1.707 57.815 56.048 0.101 0.000 1.327 75 H CB -0.013 29.918 29.762 0.282 0.000 1.383 75 H HN 0.204 nan 8.280 nan 0.000 0.508 76 A N 1.583 124.457 122.820 0.090 0.000 1.898 76 A HA -0.162 4.158 4.320 0.001 0.000 0.216 76 A C 2.603 180.185 177.584 -0.003 0.000 1.181 76 A CA 1.407 53.499 52.037 0.092 0.000 0.620 76 A CB -0.692 18.311 19.000 0.006 0.000 0.819 76 A HN 0.482 nan 8.150 nan 0.000 0.442 77 R N -0.600 119.873 120.500 -0.044 0.000 2.103 77 R HA -0.121 4.219 4.340 0.001 0.000 0.242 77 R C 1.724 178.007 176.300 -0.028 0.000 1.142 77 R CA 2.115 58.195 56.100 -0.034 0.000 0.960 77 R CB -0.301 29.971 30.300 -0.045 0.000 0.858 77 R HN 0.535 nan 8.270 nan 0.000 0.439 78 M N 0.589 120.155 119.600 -0.056 0.000 2.561 78 M HA 0.075 4.555 4.480 0.001 0.000 0.238 78 M C -0.074 176.165 176.300 -0.103 0.000 1.131 78 M CA 0.150 55.409 55.300 -0.068 0.000 1.046 78 M CB 0.731 33.294 32.600 -0.062 0.000 1.532 78 M HN -0.058 nan 8.290 nan 0.000 0.497 79 S N 2.136 117.767 115.700 -0.115 0.000 2.405 79 S HA 0.171 4.641 4.470 0.001 0.000 0.291 79 S C -1.821 172.766 174.600 -0.020 0.000 1.137 79 S CA -0.991 57.162 58.200 -0.080 0.000 1.061 79 S CB 0.424 63.598 63.200 -0.043 0.000 1.001 79 S HN 0.094 nan 8.310 nan 0.000 0.507 80 P HA -0.002 nan 4.420 nan 0.000 0.237 80 P C 0.433 177.738 177.300 0.008 0.000 1.178 80 P CA 0.547 63.644 63.100 -0.004 0.000 0.766 80 P CB 0.042 31.739 31.700 -0.006 0.000 0.876 81 D N -1.992 118.419 120.400 0.018 0.000 2.395 81 D HA 0.054 4.694 4.640 0.001 0.000 0.213 81 D C -0.003 176.322 176.300 0.042 0.000 1.110 81 D CA -0.142 53.875 54.000 0.028 0.000 0.835 81 D CB -0.102 40.718 40.800 0.033 0.000 0.965 81 D HN -0.040 nan 8.370 nan 0.000 0.505 82 V N 0.630 120.571 119.914 0.045 0.000 2.417 82 V HA 0.633 4.753 4.120 0.001 0.000 0.291 82 V C 1.133 177.254 176.094 0.045 0.000 1.024 82 V CA -0.405 61.934 62.300 0.066 0.000 0.861 82 V CB 1.771 33.652 31.823 0.097 0.000 0.985 82 V HN 0.234 nan 8.190 nan 0.000 0.436 83 G N 3.488 112.314 108.800 0.044 0.000 2.784 83 G HA2 0.325 4.285 3.960 0.001 0.000 0.208 83 G HA3 0.325 4.285 3.960 0.001 0.000 0.208 83 G C 0.066 174.984 174.900 0.031 0.000 1.120 83 G CA 0.221 45.336 45.100 0.026 0.000 0.774 83 G HN 0.500 nan 8.290 nan 0.000 0.528 84 V N 0.961 120.907 119.914 0.055 0.000 2.760 84 V HA 0.472 4.593 4.120 0.001 0.000 0.309 84 V C -0.806 175.337 176.094 0.081 0.000 1.077 84 V CA -0.792 61.544 62.300 0.060 0.000 0.910 84 V CB 2.308 34.173 31.823 0.071 0.000 1.008 84 V HN -0.091 nan 8.190 nan 0.000 0.424 85 V N 5.687 125.634 119.914 0.055 0.000 2.398 85 V HA 0.461 4.582 4.120 0.001 0.000 0.286 85 V C -0.180 175.936 176.094 0.037 0.000 1.026 85 V CA -0.475 61.854 62.300 0.047 0.000 0.868 85 V CB 1.559 33.381 31.823 -0.003 0.000 0.982 85 V HN 0.627 nan 8.190 nan 0.000 0.443 86 L N 5.965 127.216 121.223 0.046 0.000 2.257 86 L HA 0.498 4.839 4.340 0.001 0.000 0.290 86 L C -0.558 176.296 176.870 -0.027 0.000 1.044 86 L CA -0.492 54.356 54.840 0.013 0.000 0.810 86 L CB 1.312 43.399 42.059 0.046 0.000 1.193 86 L HN 0.450 nan 8.230 nan 0.000 0.425 87 L N 3.942 125.151 121.223 -0.024 0.000 2.287 87 L HA 0.689 5.030 4.340 0.001 0.000 0.287 87 L C -0.138 176.789 176.870 0.095 0.000 1.022 87 L CA 0.658 55.509 54.840 0.019 0.000 0.814 87 L CB 1.614 43.703 42.059 0.049 0.000 1.217 87 L HN 0.632 nan 8.230 nan 0.000 0.420 88 T N 2.415 117.100 114.554 0.219 0.000 2.645 88 T HA 0.822 5.172 4.350 0.001 0.000 0.300 88 T C -0.943 174.073 174.700 0.527 0.000 1.210 88 T CA -0.168 62.143 62.100 0.351 0.000 1.034 88 T CB 1.329 70.255 68.868 0.098 0.000 1.537 88 T HN 0.781 nan 8.240 nan 0.000 0.492 89 G N 1.529 110.617 108.800 0.480 0.000 2.542 89 G HA2 0.573 4.534 3.960 0.001 0.000 0.311 89 G HA3 0.573 4.534 3.960 0.001 0.000 0.311 89 G C -0.992 174.059 174.900 0.252 0.000 1.298 89 G CA -0.581 44.746 45.100 0.379 0.000 0.973 89 G HN 0.633 nan 8.290 nan 0.000 0.487 90 N N -0.221 118.578 118.700 0.165 0.000 2.483 90 N HA 0.722 5.463 4.740 0.001 0.000 0.269 90 N C 0.545 176.174 175.510 0.198 0.000 1.209 90 N CA 0.463 53.590 53.050 0.127 0.000 0.969 90 N CB 1.906 40.386 38.487 -0.010 0.000 1.173 90 N HN 0.891 nan 8.380 nan 0.000 0.475 91 G N -0.366 108.573 108.800 0.232 0.000 2.500 91 G HA2 0.352 4.313 3.960 0.001 0.000 0.299 91 G HA3 0.352 4.313 3.960 0.001 0.000 0.299 91 G C -3.039 171.677 174.900 -0.306 0.000 1.242 91 G CA -0.464 44.595 45.100 -0.069 0.000 0.859 91 G HN 0.395 nan 8.290 nan 0.000 0.481 92 P HA 0.357 nan 4.420 nan 0.000 0.279 92 P C 0.106 177.099 177.300 -0.512 0.000 1.282 92 P CA -0.074 62.305 63.100 -1.201 0.000 0.788 92 P CB 1.166 31.965 31.700 -1.502 0.000 1.139 93 S N 0.854 116.316 115.700 -0.397 0.000 2.537 93 S HA 0.079 4.550 4.470 0.001 0.000 0.286 93 S C -1.192 173.288 174.600 -0.201 0.000 1.299 93 S CA -0.986 57.080 58.200 -0.223 0.000 1.067 93 S CB -0.450 62.646 63.200 -0.173 0.000 0.864 93 S HN 0.288 nan 8.310 nan 0.000 0.494 94 P HA 0.014 nan 4.420 nan 0.000 0.233 94 P C 0.605 177.848 177.300 -0.096 0.000 1.167 94 P CA 0.829 63.862 63.100 -0.111 0.000 0.770 94 P CB 0.203 31.855 31.700 -0.080 0.000 0.837 95 K N 0.083 120.425 120.400 -0.097 0.000 2.141 95 K HA -0.013 4.308 4.320 0.001 0.000 0.202 95 K C 0.951 177.499 176.600 -0.086 0.000 1.045 95 K CA 1.571 57.809 56.287 -0.081 0.000 0.971 95 K CB 0.078 32.533 32.500 -0.075 0.000 0.795 95 K HN 0.207 nan 8.250 nan 0.000 0.459 96 D N -1.894 118.444 120.400 -0.103 0.000 2.527 96 D HA 0.110 4.751 4.640 0.001 0.000 0.224 96 D C 0.881 177.109 176.300 -0.121 0.000 1.217 96 D CA 0.393 54.337 54.000 -0.094 0.000 0.819 96 D CB 0.656 41.412 40.800 -0.075 0.000 1.061 96 D HN 0.230 nan 8.370 nan 0.000 0.515 97 G N -0.310 108.382 108.800 -0.181 0.000 2.189 97 G HA2 -0.179 3.781 3.960 0.001 0.000 0.267 97 G HA3 -0.179 3.781 3.960 0.001 0.000 0.267 97 G C 0.711 175.389 174.900 -0.369 0.000 0.975 97 G CA 0.208 45.150 45.100 -0.265 0.000 0.644 97 G HN 0.817 nan 8.290 nan 0.000 0.537 98 G N -1.481 107.165 108.800 -0.257 0.000 2.562 98 G HA2 0.475 4.436 3.960 0.001 0.000 0.275 98 G HA3 0.475 4.436 3.960 0.001 0.000 0.275 98 G C -0.384 174.358 174.900 -0.265 0.000 1.196 98 G CA -0.668 44.327 45.100 -0.175 0.000 0.908 98 G HN 0.330 nan 8.290 nan 0.000 0.524 99 W N -0.661 120.633 121.300 -0.010 0.000 2.632 99 W HA 0.621 5.282 4.660 0.001 0.000 0.328 99 W C 0.038 176.642 176.519 0.142 0.000 1.044 99 W CA -0.473 56.881 57.345 0.015 0.000 1.225 99 W CB 2.466 31.886 29.460 -0.067 0.000 1.396 99 W HN 0.712 nan 8.180 nan 0.000 0.499 100 A N 3.202 126.272 122.820 0.417 0.000 2.427 100 A HA 0.504 4.825 4.320 0.001 0.000 0.298 100 A C -0.675 177.082 177.584 0.287 0.000 1.036 100 A CA -0.569 51.657 52.037 0.315 0.000 0.701 100 A CB 0.799 19.904 19.000 0.176 0.000 1.250 100 A HN 0.715 nan 8.150 nan 0.000 0.412 101 F N 2.220 122.244 119.950 0.123 0.000 2.123 101 F HA 0.377 4.904 4.527 0.001 0.000 0.289 101 F C 0.634 176.450 175.800 0.027 0.000 1.099 101 F CA 0.362 58.421 58.000 0.098 0.000 1.234 101 F CB 0.046 39.056 39.000 0.017 0.000 1.034 101 F HN 0.872 nan 8.300 nan 0.000 0.479 102 C N 1.216 120.152 119.300 -0.607 0.000 3.178 102 C HA 0.419 4.880 4.460 0.001 0.000 0.428 102 C C 0.517 175.250 174.990 -0.429 0.000 0.967 102 C CA -0.173 58.322 59.018 -0.873 0.000 1.205 102 C CB 0.059 26.825 27.740 -1.623 0.000 1.584 102 C HN 0.594 nan 8.230 nan 0.000 0.591 103 S N 3.849 119.310 115.700 -0.398 0.000 2.597 103 S HA 0.582 5.053 4.470 0.001 0.000 0.224 103 S C 1.007 175.391 174.600 -0.359 0.000 0.955 103 S CA 1.016 59.053 58.200 -0.272 0.000 0.933 103 S CB -0.001 63.042 63.200 -0.262 0.000 0.788 103 S HN 2.692 nan 8.310 nan 0.000 0.488 104 G N 0.669 109.143 108.800 -0.543 0.000 2.508 104 G HA2 0.127 4.087 3.960 0.001 0.000 0.220 104 G HA3 0.127 4.087 3.960 0.001 0.000 0.220 104 G C 0.098 174.210 174.900 -1.314 0.000 1.287 104 G CA -0.562 44.090 45.100 -0.748 0.000 0.916 104 G HN 1.190 nan 8.290 nan 0.000 0.574 105 G N 0.051 108.249 108.800 -1.003 0.000 2.406 105 G HA2 0.478 4.438 3.960 0.001 0.000 0.251 105 G HA3 0.478 4.438 3.960 0.001 0.000 0.251 105 G C 0.105 174.738 174.900 -0.444 0.000 1.271 105 G CA 1.044 45.666 45.100 -0.796 0.000 0.859 105 G HN 0.786 nan 8.290 nan 0.000 0.540 136 I N 1.757 122.326 120.570 -0.001 0.000 2.614 136 I HA -0.096 4.075 4.170 0.001 0.000 0.258 136 I C 1.865 177.973 176.117 -0.014 0.000 1.189 136 I CA 0.896 62.119 61.300 -0.130 0.000 1.462 136 I CB -0.336 37.510 38.000 -0.257 0.000 1.092 136 I HN 0.287 nan 8.210 nan 0.000 0.442 137 L N -0.361 120.891 121.223 0.049 0.000 2.141 137 L HA -0.175 4.166 4.340 0.001 0.000 0.209 137 L C 2.282 179.184 176.870 0.053 0.000 1.094 137 L CA 1.278 56.156 54.840 0.064 0.000 0.763 137 L CB -0.717 41.389 42.059 0.079 0.000 0.908 137 L HN 0.280 nan 8.230 nan 0.000 0.437 138 E N -0.293 119.970 120.200 0.105 0.000 2.106 138 E HA -0.149 4.202 4.350 0.001 0.000 0.192 138 E C 2.269 178.981 176.600 0.185 0.000 0.984 138 E CA 0.957 57.455 56.400 0.164 0.000 0.806 138 E CB 0.044 29.866 29.700 0.204 0.000 0.750 138 E HN 0.264 nan 8.360 nan 0.000 0.458 139 V N 1.401 121.388 119.914 0.121 0.000 2.453 139 V HA -0.237 3.883 4.120 0.001 0.000 0.247 139 V C 2.176 178.199 176.094 -0.117 0.000 1.048 139 V CA 1.568 63.868 62.300 0.000 0.000 1.049 139 V CB -0.436 31.335 31.823 -0.088 0.000 0.672 139 V HN 0.232 nan 8.190 nan 0.000 0.457 140 Q N -0.221 119.510 119.800 -0.114 0.000 2.084 140 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 140 Q C 2.500 178.254 176.000 -0.409 0.000 0.978 140 Q CA 1.518 57.194 55.803 -0.212 0.000 0.844 140 Q CB -0.202 28.455 28.738 -0.135 0.000 0.898 140 Q HN 0.583 nan 8.270 nan 0.000 0.426 141 R N 0.080 120.335 120.500 -0.408 0.000 2.115 141 R HA -0.094 4.247 4.340 0.001 0.000 0.226 141 R C 2.280 178.123 176.300 -0.762 0.000 1.100 141 R CA 0.647 56.254 56.100 -0.822 0.000 0.980 141 R CB -0.340 29.592 30.300 -0.614 0.000 0.875 141 R HN 0.172 nan 8.270 nan 0.000 0.445 142 L N 1.438 122.462 121.223 -0.333 0.000 2.042 142 L HA -0.154 4.186 4.340 0.001 0.000 0.210 142 L C 1.979 178.716 176.870 -0.222 0.000 1.076 142 L CA 1.671 56.367 54.840 -0.239 0.000 0.749 142 L CB -0.302 41.567 42.059 -0.317 0.000 0.893 142 L HN 0.092 nan 8.230 nan 0.000 0.432 143 I N -1.056 119.366 120.570 -0.248 0.000 2.252 143 I HA -0.272 3.899 4.170 0.001 0.000 0.245 143 I C 2.630 178.641 176.117 -0.176 0.000 1.102 143 I CA 1.147 62.334 61.300 -0.187 0.000 1.385 143 I CB -0.326 37.572 38.000 -0.170 0.000 1.064 143 I HN 0.252 nan 8.210 nan 0.000 0.414 144 R N 1.370 121.671 120.500 -0.331 0.000 2.081 144 R HA -0.123 4.218 4.340 0.001 0.000 0.235 144 R C 1.859 178.227 176.300 0.114 0.000 1.131 144 R CA 1.877 57.810 56.100 -0.279 0.000 0.960 144 R CB -0.683 29.220 30.300 -0.663 0.000 0.856 144 R HN 0.363 nan 8.270 nan 0.000 0.436 145 F N 0.431 120.410 119.950 0.047 0.000 2.776 145 F HA 0.177 4.704 4.527 0.001 0.000 0.300 145 F C 0.837 176.801 175.800 0.274 0.000 1.116 145 F CA -0.799 57.312 58.000 0.185 0.000 1.375 145 F CB -0.091 38.955 39.000 0.076 0.000 1.109 145 F HN 0.006 nan 8.300 nan 0.000 0.585 146 M N 2.201 121.959 119.600 0.264 0.000 2.233 146 M HA 0.269 4.750 4.480 0.001 0.000 0.350 146 M C -2.376 173.988 176.300 0.106 0.000 1.176 146 M CA -1.692 53.713 55.300 0.174 0.000 1.150 146 M CB 0.276 32.900 32.600 0.039 0.000 1.530 146 M HN -0.293 nan 8.290 nan 0.000 0.459 147 P HA 0.254 nan 4.420 nan 0.000 0.220 147 P C -1.379 175.838 177.300 -0.139 0.000 1.778 147 P CA 0.185 63.185 63.100 -0.166 0.000 0.912 147 P CB -0.250 31.446 31.700 -0.006 0.000 1.861 148 K N -0.746 119.591 120.400 -0.104 0.000 2.575 148 K HA 0.389 4.710 4.320 0.001 0.000 0.279 148 K C -1.013 175.561 176.600 -0.043 0.000 0.969 148 K CA -1.038 55.215 56.287 -0.058 0.000 0.868 148 K CB 2.356 34.843 32.500 -0.022 0.000 1.457 148 K HN -0.274 nan 8.250 nan 0.000 0.426 149 V N 2.282 122.185 119.914 -0.017 0.000 2.461 149 V HA 0.172 4.293 4.120 0.001 0.000 0.275 149 V C -0.274 175.827 176.094 0.012 0.000 1.047 149 V CA -0.620 61.682 62.300 0.004 0.000 0.955 149 V CB 1.153 32.992 31.823 0.026 0.000 0.988 149 V HN 0.411 nan 8.190 nan 0.000 0.471 150 V N 7.039 126.955 119.914 0.004 0.000 2.328 150 V HA 0.438 4.558 4.120 0.001 0.000 0.278 150 V C 0.019 176.116 176.094 0.005 0.000 1.021 150 V CA -0.309 61.989 62.300 -0.003 0.000 0.838 150 V CB 1.141 32.949 31.823 -0.026 0.000 0.999 150 V HN 0.641 nan 8.190 nan 0.000 0.447 151 I N 4.314 124.888 120.570 0.007 0.000 2.321 151 I HA 0.326 4.497 4.170 0.001 0.000 0.291 151 I C 0.222 176.303 176.117 -0.060 0.000 0.998 151 I CA -0.208 61.083 61.300 -0.015 0.000 1.227 151 I CB 1.413 39.411 38.000 -0.003 0.000 1.368 151 I HN 0.591 nan 8.210 nan 0.000 0.466 152 C N 8.045 127.292 119.300 -0.088 0.000 2.435 152 C HA 0.462 4.923 4.460 0.001 0.000 0.375 152 C C 0.215 175.049 174.990 -0.259 0.000 1.281 152 C CA -0.502 58.405 59.018 -0.185 0.000 1.963 152 C CB -0.575 27.054 27.740 -0.185 0.000 2.490 152 C HN 0.659 nan 8.230 nan 0.000 0.557 153 L N 7.369 128.414 121.223 -0.297 0.000 2.283 153 L HA 0.345 4.685 4.340 0.001 0.000 0.281 153 L C -0.170 176.493 176.870 -0.345 0.000 1.033 153 L CA -0.439 54.242 54.840 -0.266 0.000 0.848 153 L CB 1.047 43.006 42.059 -0.167 0.000 1.226 153 L HN 0.419 nan 8.230 nan 0.000 0.429 154 V N 4.068 123.756 119.914 -0.375 0.000 2.352 154 V HA 0.015 4.136 4.120 0.001 0.000 0.253 154 V C 1.183 177.163 176.094 -0.191 0.000 1.083 154 V CA -0.281 61.782 62.300 -0.396 0.000 0.993 154 V CB 0.234 31.747 31.823 -0.516 0.000 1.111 154 V HN 0.827 nan 8.190 nan 0.000 0.490 155 N N 3.747 122.426 118.700 -0.036 0.000 2.353 155 N HA 0.158 4.899 4.740 0.001 0.000 0.185 155 N C 0.557 176.143 175.510 0.128 0.000 1.098 155 N CA 0.736 53.786 53.050 0.000 0.000 0.872 155 N CB 1.582 40.073 38.487 0.007 0.000 0.970 155 N HN 0.600 nan 8.380 nan 0.000 0.467 156 G N -0.367 108.502 108.800 0.115 0.000 2.694 156 G HA2 0.304 4.265 3.960 0.001 0.000 0.246 156 G HA3 0.304 4.265 3.960 0.001 0.000 0.246 156 G C -1.823 173.048 174.900 -0.048 0.000 1.205 156 G CA -1.028 44.148 45.100 0.126 0.000 0.891 156 G HN 0.134 nan 8.290 nan 0.000 0.515 157 W N 1.305 122.633 121.300 0.047 0.000 2.343 157 W HA 0.436 5.097 4.660 0.001 0.000 0.337 157 W C 0.523 177.027 176.519 -0.025 0.000 1.320 157 W CA 1.063 58.395 57.345 -0.022 0.000 1.290 157 W CB 0.620 30.067 29.460 -0.022 0.000 1.206 157 W HN 0.604 nan 8.180 nan 0.000 0.565 158 A N 3.597 126.518 122.820 0.167 0.000 2.483 158 A HA 0.814 5.134 4.320 0.001 0.000 0.308 158 A C -0.776 176.993 177.584 0.309 0.000 1.291 158 A CA -0.505 51.663 52.037 0.217 0.000 0.774 158 A CB 0.303 19.292 19.000 -0.019 0.000 1.134 158 A HN 0.684 nan 8.150 nan 0.000 0.471 159 A N 1.515 124.475 122.820 0.233 0.000 2.401 159 A HA 0.908 5.229 4.320 0.001 0.000 0.310 159 A C 0.958 178.595 177.584 0.090 0.000 1.075 159 A CA 0.231 52.371 52.037 0.171 0.000 0.746 159 A CB 0.739 19.788 19.000 0.082 0.000 1.277 159 A HN 2.639 nan 8.150 nan 0.000 0.425 160 G N 1.375 110.211 108.800 0.061 0.000 2.651 160 G HA2 -0.100 3.861 3.960 0.001 0.000 0.315 160 G HA3 -0.100 3.861 3.960 0.001 0.000 0.315 160 G C 1.443 176.426 174.900 0.138 0.000 1.258 160 G CA 1.184 46.307 45.100 0.038 0.000 1.002 160 G HN 2.157 nan 8.290 nan 0.000 0.551 161 G N 0.380 109.242 108.800 0.103 0.000 2.485 161 G HA2 0.159 4.119 3.960 0.001 0.000 0.221 161 G HA3 0.159 4.119 3.960 0.001 0.000 0.221 161 G C 1.804 176.894 174.900 0.316 0.000 1.115 161 G CA 1.952 47.212 45.100 0.266 0.000 0.751 161 G HN 1.736 nan 8.290 nan 0.000 0.567 162 G N -0.668 108.228 108.800 0.160 0.000 2.408 162 G HA2 -0.219 3.742 3.960 0.001 0.000 0.217 162 G HA3 -0.219 3.742 3.960 0.001 0.000 0.217 162 G C 1.560 176.709 174.900 0.416 0.000 1.150 162 G CA 1.083 46.275 45.100 0.154 0.000 0.776 162 G HN 0.523 nan 8.290 nan 0.000 0.542 163 H N 1.043 120.294 119.070 0.302 0.000 2.326 163 H HA -0.034 4.523 4.556 0.001 0.000 0.301 163 H C 2.626 178.199 175.328 0.408 0.000 1.081 163 H CA 1.642 57.937 56.048 0.413 0.000 1.334 163 H CB -0.063 29.875 29.762 0.295 0.000 1.385 163 H HN 0.304 nan 8.280 nan 0.000 0.504 164 S N 0.788 116.737 115.700 0.416 0.000 2.382 164 S HA -0.095 4.376 4.470 0.001 0.000 0.228 164 S C 2.498 177.244 174.600 0.242 0.000 1.027 164 S CA 0.786 59.187 58.200 0.334 0.000 0.991 164 S CB -0.212 63.207 63.200 0.365 0.000 0.823 164 S HN 0.329 nan 8.310 nan 0.000 0.469 165 L N 0.856 122.259 121.223 0.300 0.000 2.046 165 L HA -0.182 4.158 4.340 0.001 0.000 0.208 165 L C 2.590 179.616 176.870 0.260 0.000 1.077 165 L CA 1.851 56.864 54.840 0.289 0.000 0.747 165 L CB -0.652 41.666 42.059 0.432 0.000 0.896 165 L HN 0.480 nan 8.230 nan 0.000 0.432 166 H N -0.598 118.621 119.070 0.249 0.000 2.353 166 H HA -0.145 4.411 4.556 0.001 0.000 0.300 166 H C 1.989 177.343 175.328 0.043 0.000 1.090 166 H CA 2.018 58.104 56.048 0.064 0.000 1.327 166 H CB -0.575 29.196 29.762 0.015 0.000 1.383 166 H HN 0.017 nan 8.280 nan 0.000 0.508 167 V N 0.228 119.794 119.914 -0.579 0.000 2.332 167 V HA -0.230 3.890 4.120 0.001 0.000 0.248 167 V C 2.684 178.768 176.094 -0.017 0.000 1.055 167 V CA 1.633 63.647 62.300 -0.477 0.000 1.038 167 V CB -0.776 30.968 31.823 -0.132 0.000 0.651 167 V HN 0.467 nan 8.190 nan 0.000 0.450 168 V N -0.661 119.296 119.914 0.073 0.000 2.759 168 V HA -0.130 3.991 4.120 0.001 0.000 0.256 168 V C 1.373 177.465 176.094 -0.003 0.000 1.080 168 V CA 0.520 62.846 62.300 0.044 0.000 1.101 168 V CB -0.308 31.438 31.823 -0.129 0.000 0.698 168 V HN 0.655 nan 8.190 nan 0.000 0.477 169 C N 1.558 120.859 119.300 0.002 0.000 2.679 169 C HA 0.019 4.480 4.460 0.001 0.000 0.417 169 C C 1.950 176.959 174.990 0.032 0.000 1.302 169 C CA -0.283 58.736 59.018 0.002 0.000 1.973 169 C CB -0.001 27.742 27.740 0.006 0.000 2.715 169 C HN 0.591 nan 8.230 nan 0.000 0.628 170 D N 0.722 121.136 120.400 0.023 0.000 2.123 170 D HA -0.057 4.584 4.640 0.001 0.000 0.196 170 D C 0.342 176.656 176.300 0.023 0.000 0.992 170 D CA 1.495 55.514 54.000 0.031 0.000 0.833 170 D CB 0.138 40.949 40.800 0.018 0.000 0.954 170 D HN 0.481 nan 8.370 nan 0.000 0.455 171 L N -0.898 120.341 121.223 0.028 0.000 2.376 171 L HA 0.411 4.752 4.340 0.001 0.000 0.258 171 L C -0.511 176.356 176.870 -0.003 0.000 1.013 171 L CA -0.534 54.328 54.840 0.035 0.000 0.822 171 L CB 2.731 44.853 42.059 0.104 0.000 1.388 171 L HN -0.350 nan 8.230 nan 0.000 0.413 172 T N 2.416 116.953 114.554 -0.029 0.000 2.928 172 T HA 0.631 4.981 4.350 0.001 0.000 0.296 172 T C -0.740 173.841 174.700 -0.199 0.000 1.000 172 T CA -0.431 61.639 62.100 -0.051 0.000 0.989 172 T CB 1.434 70.392 68.868 0.150 0.000 1.005 172 T HN 0.249 nan 8.240 nan 0.000 0.442 173 L N 2.330 123.376 121.223 -0.295 0.000 2.334 173 L HA 0.936 5.277 4.340 0.001 0.000 0.276 173 L C -0.086 176.635 176.870 -0.249 0.000 1.014 173 L CA -1.084 53.526 54.840 -0.383 0.000 0.815 173 L CB 1.744 43.454 42.059 -0.582 0.000 1.268 173 L HN 0.722 nan 8.230 nan 0.000 0.428 174 A N 1.205 123.905 122.820 -0.200 0.000 2.449 174 A HA 0.580 4.900 4.320 0.001 0.000 0.302 174 A C -0.471 177.038 177.584 -0.124 0.000 1.048 174 A CA -0.515 51.455 52.037 -0.111 0.000 0.708 174 A CB 1.885 20.931 19.000 0.078 0.000 1.274 174 A HN 0.577 nan 8.150 nan 0.000 0.410 175 S N 1.203 116.840 115.700 -0.106 0.000 2.498 175 S HA 0.074 4.544 4.470 0.001 0.000 0.281 175 S C 1.374 175.910 174.600 -0.107 0.000 1.265 175 S CA 0.027 58.184 58.200 -0.071 0.000 1.071 175 S CB 0.095 63.355 63.200 0.100 0.000 0.894 175 S HN 0.802 nan 8.310 nan 0.000 0.491 176 R N 3.433 123.850 120.500 -0.138 0.000 2.091 176 R HA -0.141 4.199 4.340 0.001 0.000 0.238 176 R C 1.349 177.503 176.300 -0.243 0.000 1.136 176 R CA 2.233 58.238 56.100 -0.158 0.000 0.959 176 R CB -0.151 30.061 30.300 -0.146 0.000 0.856 176 R HN 0.708 nan 8.270 nan 0.000 0.437 177 E N -1.275 118.672 120.200 -0.421 0.000 2.122 177 E HA -0.079 4.272 4.350 0.001 0.000 0.190 177 E C 1.031 177.123 176.600 -0.847 0.000 0.977 177 E CA 1.280 57.213 56.400 -0.778 0.000 0.820 177 E CB 0.120 28.992 29.700 -1.379 0.000 0.770 177 E HN 0.511 nan 8.360 nan 0.000 0.462 178 Y N -0.638 119.551 120.300 -0.186 0.000 2.430 178 Y HA 0.470 5.021 4.550 0.002 0.000 0.254 178 Y C 0.614 176.363 175.900 -0.252 0.000 1.088 178 Y CA -0.404 57.560 58.100 -0.227 0.000 1.267 178 Y CB 0.559 38.800 38.460 -0.365 0.000 1.204 178 Y HN -0.115 nan 8.280 nan 0.000 0.515 179 A N 2.013 124.762 122.820 -0.119 0.000 2.540 179 A HA 0.336 4.656 4.320 0.001 0.000 0.239 179 A C 0.105 177.494 177.584 -0.325 0.000 1.061 179 A CA 0.176 52.067 52.037 -0.243 0.000 0.758 179 A CB 0.113 19.031 19.000 -0.136 0.000 0.991 179 A HN 0.220 nan 8.150 nan 0.000 0.502 180 R N 1.519 121.680 120.500 -0.565 0.000 2.514 180 R HA 0.425 4.766 4.340 0.001 0.000 0.296 180 R C -1.957 174.109 176.300 -0.391 0.000 1.012 180 R CA -0.234 55.520 56.100 -0.577 0.000 0.897 180 R CB 1.320 30.745 30.300 -1.458 0.000 1.184 180 R HN 0.610 nan 8.270 nan 0.000 0.440 181 F N 1.802 121.751 119.950 -0.002 0.000 2.444 181 F HA 0.507 5.035 4.527 0.001 0.000 0.342 181 F C 0.542 176.485 175.800 0.237 0.000 1.121 181 F CA -0.564 57.568 58.000 0.221 0.000 0.997 181 F CB 1.829 40.981 39.000 0.255 0.000 1.130 181 F HN 0.110 nan 8.300 nan 0.000 0.454 182 K N 2.615 123.222 120.400 0.345 0.000 2.588 182 K HA 0.272 4.592 4.320 0.001 0.000 0.250 182 K C -1.480 175.084 176.600 -0.061 0.000 0.972 182 K CA -0.793 55.602 56.287 0.180 0.000 0.821 182 K CB 1.529 34.222 32.500 0.322 0.000 1.249 182 K HN 0.498 nan 8.250 nan 0.000 0.442 183 Q N 2.784 122.414 119.800 -0.282 0.000 2.503 183 Q HA 0.160 4.500 4.340 0.001 0.000 0.227 183 Q C -0.087 175.764 176.000 -0.249 0.000 1.109 183 Q CA 0.046 55.569 55.803 -0.467 0.000 0.922 183 Q CB 0.773 28.894 28.738 -1.029 0.000 1.249 183 Q HN 0.677 nan 8.270 nan 0.000 0.530 184 T N -0.336 114.146 114.554 -0.121 0.000 3.129 184 T HA 0.029 4.380 4.350 0.001 0.000 0.251 184 T C 0.765 175.454 174.700 -0.017 0.000 1.117 184 T CA 0.122 62.190 62.100 -0.055 0.000 1.034 184 T CB 0.162 68.997 68.868 -0.054 0.000 0.968 184 T HN 0.356 nan 8.240 nan 0.000 0.526 185 D N 2.785 123.181 120.400 -0.008 0.000 2.154 185 D HA -0.143 4.497 4.640 0.001 0.000 0.190 185 D C 2.302 178.679 176.300 0.128 0.000 1.003 185 D CA 1.858 55.908 54.000 0.084 0.000 0.849 185 D CB -0.550 40.370 40.800 0.199 0.000 0.942 185 D HN 0.560 nan 8.370 nan 0.000 0.446 186 A N 0.770 123.688 122.820 0.163 0.000 2.067 186 A HA -0.154 4.166 4.320 0.001 0.000 0.219 186 A C 1.676 179.331 177.584 0.118 0.000 1.158 186 A CA 1.340 53.488 52.037 0.186 0.000 0.661 186 A CB -0.225 18.907 19.000 0.220 0.000 0.801 186 A HN 0.066 nan 8.150 nan 0.000 0.452 187 D N 0.027 120.473 120.400 0.076 0.000 2.133 187 D HA -0.145 4.496 4.640 0.001 0.000 0.195 187 D C 1.801 178.124 176.300 0.038 0.000 0.997 187 D CA 2.070 56.096 54.000 0.044 0.000 0.840 187 D CB -0.337 40.470 40.800 0.013 0.000 0.947 187 D HN 0.523 nan 8.370 nan 0.000 0.452 188 V N -3.528 116.410 119.914 0.041 0.000 3.444 188 V HA 0.538 4.658 4.120 0.001 0.000 0.308 188 V C 1.308 177.438 176.094 0.061 0.000 1.371 188 V CA 0.324 62.643 62.300 0.032 0.000 1.141 188 V CB -0.015 31.810 31.823 0.004 0.000 1.037 188 V HN 0.207 nan 8.190 nan 0.000 0.433 189 G N 0.081 108.942 108.800 0.100 0.000 2.143 189 G HA2 -0.266 3.695 3.960 0.001 0.000 0.248 189 G HA3 -0.266 3.695 3.960 0.001 0.000 0.248 189 G C 0.177 175.194 174.900 0.195 0.000 0.991 189 G CA 0.585 45.770 45.100 0.142 0.000 0.689 189 G HN 1.044 nan 8.290 nan 0.000 0.522 190 S N -0.737 115.070 115.700 0.179 0.000 2.739 190 S HA 0.985 5.455 4.470 0.001 0.000 0.306 190 S C -0.546 174.230 174.600 0.294 0.000 1.115 190 S CA 0.009 58.275 58.200 0.110 0.000 0.985 190 S CB 1.151 64.360 63.200 0.016 0.000 1.133 190 S HN 1.545 nan 8.310 nan 0.000 0.541 191 F N 0.039 120.075 119.950 0.142 0.000 2.690 191 F HA 0.445 4.973 4.527 0.001 0.000 0.311 191 F C -1.308 174.607 175.800 0.191 0.000 1.111 191 F CA -1.078 57.041 58.000 0.199 0.000 1.003 191 F CB 0.799 39.901 39.000 0.169 0.000 1.283 191 F HN 0.401 nan 8.300 nan 0.000 0.442 192 D N 2.013 122.640 120.400 0.378 0.000 2.396 192 D HA 0.329 4.969 4.640 0.001 0.000 0.225 192 D C 0.634 177.097 176.300 0.271 0.000 1.121 192 D CA 0.054 54.225 54.000 0.285 0.000 0.853 192 D CB 1.741 42.751 40.800 0.351 0.000 1.043 192 D HN 0.946 nan 8.370 nan 0.000 0.500 193 G N 2.314 111.282 108.800 0.280 0.000 3.371 193 G HA2 0.314 4.275 3.960 0.001 0.000 0.248 193 G HA3 0.314 4.275 3.960 0.001 0.000 0.248 193 G C 0.676 175.613 174.900 0.061 0.000 1.161 193 G CA 0.149 45.363 45.100 0.190 0.000 0.796 193 G HN 0.517 nan 8.290 nan 0.000 0.539 194 G N -0.257 108.579 108.800 0.060 0.000 3.306 194 G HA2 0.279 4.239 3.960 0.001 0.000 0.202 194 G HA3 0.279 4.239 3.960 0.001 0.000 0.202 194 G C 0.676 175.555 174.900 -0.035 0.000 1.673 194 G CA -0.264 44.824 45.100 -0.021 0.000 0.776 194 G HN 0.095 nan 8.290 nan 0.000 0.740 195 Y N 1.379 121.735 120.300 0.094 0.000 2.352 195 Y HA 0.021 4.572 4.550 0.001 0.000 0.292 195 Y C 2.924 178.945 175.900 0.201 0.000 1.136 195 Y CA 1.177 59.355 58.100 0.130 0.000 1.227 195 Y CB -0.007 38.483 38.460 0.050 0.000 0.991 195 Y HN 0.373 nan 8.280 nan 0.000 0.545 196 G N -0.953 108.050 108.800 0.340 0.000 2.408 196 G HA2 -0.232 3.728 3.960 0.001 0.000 0.217 196 G HA3 -0.232 3.728 3.960 0.001 0.000 0.217 196 G C 1.701 176.828 174.900 0.379 0.000 1.150 196 G CA 1.335 46.688 45.100 0.420 0.000 0.776 196 G HN 0.481 nan 8.290 nan 0.000 0.542 197 S N 0.396 116.113 115.700 0.028 0.000 2.541 197 S HA 0.448 4.918 4.470 0.001 0.000 0.219 197 S C 2.579 177.076 174.600 -0.172 0.000 1.025 197 S CA 1.041 58.980 58.200 -0.435 0.000 0.917 197 S CB -0.498 62.177 63.200 -0.875 0.000 0.859 197 S HN 0.444 nan 8.310 nan 0.000 0.584 198 A N 0.574 123.328 122.820 -0.108 0.000 1.930 198 A HA 0.041 4.362 4.320 0.001 0.000 0.217 198 A C 2.051 179.662 177.584 0.045 0.000 1.175 198 A CA 1.426 53.428 52.037 -0.058 0.000 0.627 198 A CB -1.202 17.753 19.000 -0.074 0.000 0.815 198 A HN 0.680 nan 8.150 nan 0.000 0.443 199 Y N -0.628 119.655 120.300 -0.028 0.000 2.373 199 Y HA -0.057 4.494 4.550 0.001 0.000 0.293 199 Y C 1.964 177.896 175.900 0.054 0.000 1.129 199 Y CA 1.088 59.218 58.100 0.051 0.000 1.226 199 Y CB 0.033 38.618 38.460 0.209 0.000 1.000 199 Y HN 0.282 nan 8.280 nan 0.000 0.549 200 L N 0.829 122.062 121.223 0.016 0.000 2.083 200 L HA -0.106 4.234 4.340 0.001 0.000 0.209 200 L C 2.351 179.175 176.870 -0.078 0.000 1.083 200 L CA 2.075 56.891 54.840 -0.041 0.000 0.752 200 L CB -1.155 40.990 42.059 0.144 0.000 0.899 200 L HN 0.217 nan 8.230 nan 0.000 0.433 201 A N -0.612 122.177 122.820 -0.052 0.000 2.070 201 A HA -0.148 4.173 4.320 0.001 0.000 0.220 201 A C 2.150 179.692 177.584 -0.070 0.000 1.159 201 A CA 1.143 53.151 52.037 -0.049 0.000 0.656 201 A CB -0.544 18.425 19.000 -0.052 0.000 0.800 201 A HN 0.514 nan 8.150 nan 0.000 0.453 202 R N -0.591 119.837 120.500 -0.120 0.000 2.313 202 R HA 0.027 4.368 4.340 0.001 0.000 0.199 202 R C 1.323 177.504 176.300 -0.198 0.000 0.958 202 R CA 0.788 56.810 56.100 -0.131 0.000 1.047 202 R CB -0.049 30.212 30.300 -0.065 0.000 0.955 202 R HN 0.731 nan 8.270 nan 0.000 0.481 203 Q N -0.200 119.465 119.800 -0.225 0.000 2.481 203 Q HA 0.020 4.361 4.340 0.001 0.000 0.219 203 Q C 1.827 177.778 176.000 -0.083 0.000 0.920 203 Q CA 0.740 56.432 55.803 -0.184 0.000 0.915 203 Q CB 0.544 29.136 28.738 -0.243 0.000 1.057 203 Q HN 0.215 nan 8.270 nan 0.000 0.581 204 V N -3.093 116.797 119.914 -0.039 0.000 3.578 204 V HA 0.538 4.659 4.120 0.001 0.000 0.290 204 V C 0.587 176.748 176.094 0.112 0.000 1.376 204 V CA 0.287 62.623 62.300 0.060 0.000 1.083 204 V CB -0.068 31.805 31.823 0.083 0.000 0.911 204 V HN 0.346 nan 8.190 nan 0.000 0.433 205 G N 0.315 109.125 108.800 0.016 0.000 2.690 205 G HA2 -0.148 3.813 3.960 0.001 0.000 0.686 205 G HA3 -0.148 3.813 3.960 0.001 0.000 0.686 205 G C -0.060 174.817 174.900 -0.037 0.000 1.277 205 G CA 0.154 45.237 45.100 -0.028 0.000 0.799 205 G HN 0.150 nan 8.290 nan 0.000 0.613 206 Q N -0.151 119.611 119.800 -0.062 0.000 2.167 206 Q HA -0.056 4.285 4.340 0.001 0.000 0.202 206 Q C 2.658 178.623 176.000 -0.059 0.000 0.970 206 Q CA 1.560 57.330 55.803 -0.054 0.000 0.855 206 Q CB -0.124 28.587 28.738 -0.046 0.000 0.911 206 Q HN 0.631 nan 8.270 nan 0.000 0.438 207 K N 0.016 120.340 120.400 -0.126 0.000 2.001 207 K HA -0.054 4.267 4.320 0.001 0.000 0.208 207 K C 2.147 178.721 176.600 -0.044 0.000 1.048 207 K CA 0.938 57.145 56.287 -0.134 0.000 0.932 207 K CB -0.483 31.838 32.500 -0.298 0.000 0.715 207 K HN 0.244 nan 8.250 nan 0.000 0.437 208 F N 1.298 121.238 119.950 -0.017 0.000 2.134 208 F HA -0.200 4.327 4.527 0.001 0.000 0.299 208 F C 2.585 178.362 175.800 -0.039 0.000 1.097 208 F CA 0.604 58.582 58.000 -0.037 0.000 1.264 208 F CB -0.315 38.638 39.000 -0.079 0.000 1.001 208 F HN 0.056 nan 8.300 nan 0.000 0.479 209 A N 0.439 123.343 122.820 0.140 0.000 1.930 209 A HA -0.169 4.151 4.320 0.001 0.000 0.217 209 A C 2.140 179.750 177.584 0.043 0.000 1.175 209 A CA 1.336 53.431 52.037 0.098 0.000 0.627 209 A CB -0.603 18.412 19.000 0.026 0.000 0.815 209 A HN 0.293 nan 8.150 nan 0.000 0.443 210 R N -0.615 119.844 120.500 -0.068 0.000 2.092 210 R HA -0.115 4.225 4.340 0.001 0.000 0.231 210 R C 2.284 178.506 176.300 -0.130 0.000 1.119 210 R CA 1.343 57.255 56.100 -0.314 0.000 0.970 210 R CB -0.239 29.978 30.300 -0.138 0.000 0.864 210 R HN 0.819 nan 8.270 nan 0.000 0.440 211 E N 1.239 121.511 120.200 0.120 0.000 2.051 211 E HA -0.208 4.142 4.350 0.001 0.000 0.192 211 E C 1.901 178.627 176.600 0.210 0.000 0.991 211 E CA 1.182 57.720 56.400 0.230 0.000 0.799 211 E CB -0.064 29.804 29.700 0.281 0.000 0.748 211 E HN 0.263 nan 8.360 nan 0.000 0.449 212 I N 0.134 120.795 120.570 0.153 0.000 2.118 212 I HA -0.299 3.872 4.170 0.001 0.000 0.241 212 I C 2.215 178.365 176.117 0.056 0.000 1.070 212 I CA 1.409 62.771 61.300 0.103 0.000 1.327 212 I CB -0.304 37.704 38.000 0.013 0.000 1.034 212 I HN 0.154 nan 8.210 nan 0.000 0.405 213 F N -0.055 119.852 119.950 -0.071 0.000 2.113 213 F HA -0.142 4.386 4.527 0.001 0.000 0.297 213 F C 2.212 178.032 175.800 0.033 0.000 1.103 213 F CA 1.635 59.588 58.000 -0.077 0.000 1.248 213 F CB -0.667 38.205 39.000 -0.212 0.000 0.999 213 F HN -0.071 nan 8.300 nan 0.000 0.475 214 F N -1.060 119.044 119.950 0.256 0.000 2.259 214 F HA -0.157 4.370 4.527 0.001 0.000 0.298 214 F C 1.835 177.705 175.800 0.118 0.000 1.088 214 F CA 0.351 58.449 58.000 0.164 0.000 1.358 214 F CB -0.256 38.819 39.000 0.125 0.000 1.040 214 F HN -0.085 nan 8.300 nan 0.000 0.505 215 L N -0.731 120.671 121.223 0.299 0.000 2.463 215 L HA 0.274 4.615 4.340 0.001 0.000 0.219 215 L C 1.736 178.684 176.870 0.130 0.000 1.088 215 L CA 0.672 55.628 54.840 0.194 0.000 0.849 215 L CB -0.729 41.439 42.059 0.181 0.000 1.012 215 L HN 0.164 nan 8.230 nan 0.000 0.468 216 G N 0.951 109.819 108.800 0.113 0.000 2.341 216 G HA2 -0.349 3.612 3.960 0.001 0.000 0.292 216 G HA3 -0.349 3.612 3.960 0.001 0.000 0.292 216 G C 0.537 175.467 174.900 0.050 0.000 1.021 216 G CA 0.284 45.411 45.100 0.046 0.000 0.905 216 G HN 0.312 nan 8.290 nan 0.000 0.508 217 R N -0.532 120.000 120.500 0.053 0.000 2.707 217 R HA 0.422 4.763 4.340 0.001 0.000 0.270 217 R C 0.485 176.676 176.300 -0.183 0.000 1.083 217 R CA 0.286 56.313 56.100 -0.122 0.000 1.182 217 R CB 0.352 30.463 30.300 -0.316 0.000 1.084 217 R HN 0.180 nan 8.270 nan 0.000 0.528 218 T N 2.010 116.429 114.554 -0.225 0.000 2.806 218 T HA 0.310 4.661 4.350 0.001 0.000 0.290 218 T C -0.895 173.567 174.700 -0.395 0.000 0.966 218 T CA -0.138 61.891 62.100 -0.118 0.000 1.060 218 T CB 0.268 69.151 68.868 0.026 0.000 0.927 218 T HN 0.253 nan 8.240 nan 0.000 0.485 219 Y N 1.066 121.408 120.300 0.070 0.000 2.468 219 Y HA 0.470 5.021 4.550 0.001 0.000 0.342 219 Y C 1.256 177.205 175.900 0.082 0.000 1.021 219 Y CA -1.167 56.958 58.100 0.041 0.000 1.079 219 Y CB 1.302 39.764 38.460 0.004 0.000 1.226 219 Y HN 0.680 nan 8.280 nan 0.000 0.460 220 T N -1.626 113.027 114.554 0.165 0.000 2.788 220 T HA 0.421 4.772 4.350 0.001 0.000 0.287 220 T C 1.324 176.107 174.700 0.138 0.000 1.007 220 T CA -0.145 62.022 62.100 0.112 0.000 1.005 220 T CB 1.248 70.124 68.868 0.014 0.000 1.012 220 T HN 0.814 nan 8.240 nan 0.000 0.530 221 A N 0.556 123.459 122.820 0.139 0.000 1.892 221 A HA -0.127 4.194 4.320 0.001 0.000 0.218 221 A C 2.288 179.864 177.584 -0.013 0.000 1.188 221 A CA 2.171 54.271 52.037 0.105 0.000 0.631 221 A CB -1.299 17.726 19.000 0.042 0.000 0.822 221 A HN 0.968 nan 8.150 nan 0.000 0.447 222 E N -0.042 120.153 120.200 -0.008 0.000 2.072 222 E HA -0.182 4.169 4.350 0.001 0.000 0.191 222 E C 2.157 178.760 176.600 0.005 0.000 0.985 222 E CA 1.776 58.185 56.400 0.016 0.000 0.801 222 E CB -0.376 29.324 29.700 0.000 0.000 0.750 222 E HN 0.729 nan 8.360 nan 0.000 0.452 223 Q N -1.004 118.783 119.800 -0.021 0.000 2.084 223 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 223 Q C 1.995 177.883 176.000 -0.188 0.000 0.978 223 Q CA 1.412 57.180 55.803 -0.059 0.000 0.844 223 Q CB -0.112 28.665 28.738 0.066 0.000 0.898 223 Q HN 0.309 nan 8.270 nan 0.000 0.426 224 M N -0.561 118.890 119.600 -0.248 0.000 2.319 224 M HA -0.118 4.363 4.480 0.001 0.000 0.265 224 M C 1.876 178.008 176.300 -0.279 0.000 1.068 224 M CA 1.441 56.484 55.300 -0.428 0.000 1.118 224 M CB -0.674 31.415 32.600 -0.851 0.000 1.395 224 M HN 0.276 nan 8.290 nan 0.000 0.435 225 H N 0.418 119.335 119.070 -0.254 0.000 2.363 225 H HA -0.044 4.512 4.556 0.001 0.000 0.301 225 H C 1.888 177.132 175.328 -0.141 0.000 1.074 225 H CA 1.667 57.613 56.048 -0.169 0.000 1.354 225 H CB 0.207 29.897 29.762 -0.120 0.000 1.397 225 H HN 0.244 nan 8.280 nan 0.000 0.516 226 Q N -0.096 119.547 119.800 -0.261 0.000 2.124 226 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 226 Q C 2.378 178.207 176.000 -0.285 0.000 0.977 226 Q CA 1.408 57.034 55.803 -0.295 0.000 0.850 226 Q CB -0.123 28.504 28.738 -0.184 0.000 0.901 226 Q HN 0.596 nan 8.270 nan 0.000 0.429 227 M N -1.580 117.810 119.600 -0.350 0.000 2.254 227 M HA -0.034 4.447 4.480 0.001 0.000 0.265 227 M C 1.117 177.321 176.300 -0.160 0.000 1.066 227 M CA 1.462 56.536 55.300 -0.376 0.000 1.123 227 M CB 0.242 32.469 32.600 -0.621 0.000 1.388 227 M HN 0.430 nan 8.290 nan 0.000 0.425 228 G N -1.284 107.404 108.800 -0.186 0.000 2.227 228 G HA2 -0.084 3.877 3.960 0.001 0.000 0.168 228 G HA3 -0.084 3.877 3.960 0.001 0.000 0.168 228 G C 0.670 175.506 174.900 -0.106 0.000 1.006 228 G CA 0.087 45.114 45.100 -0.123 0.000 0.684 228 G HN 0.480 nan 8.290 nan 0.000 0.489 229 A N -0.472 122.270 122.820 -0.131 0.000 2.169 229 A HA 0.719 5.040 4.320 0.001 0.000 0.210 229 A C 0.807 178.381 177.584 -0.016 0.000 1.168 229 A CA 1.090 53.077 52.037 -0.083 0.000 0.813 229 A CB 0.532 19.489 19.000 -0.071 0.000 0.861 229 A HN 0.919 nan 8.150 nan 0.000 0.481 230 V N 0.982 120.851 119.914 -0.075 0.000 2.448 230 V HA 0.163 4.284 4.120 0.001 0.000 0.295 230 V C 0.443 176.584 176.094 0.078 0.000 1.025 230 V CA -0.503 61.774 62.300 -0.039 0.000 0.859 230 V CB 1.334 33.066 31.823 -0.151 0.000 0.988 230 V HN 0.501 nan 8.190 nan 0.000 0.431 231 N N 2.629 121.349 118.700 0.034 0.000 2.171 231 N HA 0.230 4.971 4.740 0.001 0.000 0.184 231 N C 0.342 175.909 175.510 0.094 0.000 1.021 231 N CA 1.253 54.377 53.050 0.124 0.000 0.854 231 N CB 0.115 38.670 38.487 0.114 0.000 0.994 231 N HN 0.829 nan 8.380 nan 0.000 0.426 232 A N -0.764 121.948 122.820 -0.181 0.000 2.610 232 A HA 0.628 4.948 4.320 0.001 0.000 0.291 232 A C -1.509 175.867 177.584 -0.348 0.000 1.086 232 A CA -0.584 51.265 52.037 -0.313 0.000 0.677 232 A CB 1.094 20.025 19.000 -0.115 0.000 1.278 232 A HN -0.128 nan 8.150 nan 0.000 0.414 233 V N 0.361 120.065 119.914 -0.349 0.000 2.581 233 V HA 0.827 4.947 4.120 0.001 0.000 0.303 233 V C 0.348 176.326 176.094 -0.194 0.000 1.041 233 V CA 0.208 62.359 62.300 -0.248 0.000 0.907 233 V CB 1.521 33.200 31.823 -0.238 0.000 0.994 233 V HN 1.673 nan 8.190 nan 0.000 0.442 234 A N 2.833 125.552 122.820 -0.170 0.000 2.475 234 A HA 0.674 4.994 4.320 0.001 0.000 0.301 234 A C -0.466 177.048 177.584 -0.117 0.000 1.059 234 A CA -0.661 51.292 52.037 -0.140 0.000 0.710 234 A CB 1.251 20.151 19.000 -0.167 0.000 1.288 234 A HN 0.850 nan 8.150 nan 0.000 0.408 235 E N 0.490 120.637 120.200 -0.088 0.000 2.502 235 E HA -0.065 4.285 4.350 0.001 0.000 0.261 235 E C 0.822 177.389 176.600 -0.055 0.000 0.974 235 E CA 0.304 56.666 56.400 -0.063 0.000 0.936 235 E CB 0.289 29.966 29.700 -0.038 0.000 0.926 235 E HN 0.797 nan 8.360 nan 0.000 0.459 236 H N 4.059 123.049 119.070 -0.133 0.000 2.265 236 H HA -0.213 4.343 4.556 0.001 0.000 0.293 236 H C 1.697 176.950 175.328 -0.126 0.000 1.089 236 H CA 2.751 58.715 56.048 -0.139 0.000 1.244 236 H CB -0.108 29.627 29.762 -0.045 0.000 1.355 236 H HN 0.581 nan 8.280 nan 0.000 0.485 237 A N 0.296 123.096 122.820 -0.034 0.000 2.125 237 A HA -0.095 4.225 4.320 0.001 0.000 0.219 237 A C 1.727 179.255 177.584 -0.093 0.000 1.156 237 A CA 1.595 53.592 52.037 -0.068 0.000 0.671 237 A CB -0.100 18.931 19.000 0.051 0.000 0.794 237 A HN 0.549 nan 8.150 nan 0.000 0.459 238 E N -0.892 119.250 120.200 -0.096 0.000 2.481 238 E HA 0.066 4.417 4.350 0.001 0.000 0.198 238 E C 1.426 177.963 176.600 -0.105 0.000 1.027 238 E CA -0.182 56.173 56.400 -0.074 0.000 0.900 238 E CB 0.057 29.728 29.700 -0.048 0.000 0.993 238 E HN 0.509 nan 8.360 nan 0.000 0.482 239 L N 1.808 122.924 121.223 -0.177 0.000 2.012 239 L HA -0.187 4.154 4.340 0.001 0.000 0.210 239 L C 1.808 178.599 176.870 -0.132 0.000 1.073 239 L CA 2.009 56.730 54.840 -0.198 0.000 0.748 239 L CB -0.170 41.717 42.059 -0.288 0.000 0.891 239 L HN 0.013 nan 8.230 nan 0.000 0.431 240 E N -1.583 118.572 120.200 -0.075 0.000 2.107 240 E HA -0.140 4.211 4.350 0.001 0.000 0.191 240 E C 1.940 178.578 176.600 0.063 0.000 0.982 240 E CA 1.354 57.776 56.400 0.036 0.000 0.809 240 E CB -0.239 29.544 29.700 0.138 0.000 0.756 240 E HN 0.509 nan 8.360 nan 0.000 0.459 241 T N 1.230 115.799 114.554 0.025 0.000 2.684 241 T HA -0.141 4.209 4.350 0.001 0.000 0.267 241 T C 2.139 176.853 174.700 0.024 0.000 1.036 241 T CA 1.146 63.258 62.100 0.020 0.000 1.148 241 T CB -0.205 68.663 68.868 -0.001 0.000 0.863 241 T HN -0.018 nan 8.240 nan 0.000 0.436 242 V N 1.291 121.201 119.914 -0.006 0.000 2.343 242 V HA -0.096 4.025 4.120 0.001 0.000 0.247 242 V C 2.859 178.958 176.094 0.008 0.000 1.051 242 V CA 1.926 64.233 62.300 0.010 0.000 1.036 242 V CB -1.360 30.416 31.823 -0.078 0.000 0.654 242 V HN 0.598 nan 8.190 nan 0.000 0.451 243 G N -0.198 108.561 108.800 -0.068 0.000 2.440 243 G HA2 -0.231 3.730 3.960 0.001 0.000 0.218 243 G HA3 -0.231 3.730 3.960 0.001 0.000 0.218 243 G C 1.607 176.569 174.900 0.103 0.000 1.154 243 G CA 1.005 46.083 45.100 -0.036 0.000 0.767 243 G HN 0.464 nan 8.290 nan 0.000 0.552 244 L N -0.160 121.118 121.223 0.091 0.000 2.046 244 L HA -0.137 4.203 4.340 0.001 0.000 0.208 244 L C 2.956 179.849 176.870 0.038 0.000 1.077 244 L CA 1.475 56.333 54.840 0.030 0.000 0.747 244 L CB -0.367 41.653 42.059 -0.065 0.000 0.896 244 L HN 0.253 nan 8.230 nan 0.000 0.432 245 Q N -0.290 119.569 119.800 0.097 0.000 2.030 245 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 245 Q C 1.918 178.012 176.000 0.157 0.000 0.986 245 Q CA 2.146 58.020 55.803 0.118 0.000 0.843 245 Q CB -0.475 28.355 28.738 0.154 0.000 0.904 245 Q HN 0.369 nan 8.270 nan 0.000 0.420 246 W N 0.264 121.543 121.300 -0.035 0.000 2.317 246 W HA -0.119 4.541 4.660 0.000 0.000 0.318 246 W C 2.510 179.012 176.519 -0.027 0.000 1.227 246 W CA 1.783 59.111 57.345 -0.028 0.000 1.269 246 W CB -1.231 28.214 29.460 -0.025 0.000 1.155 246 W HN 0.330 nan 8.180 nan 0.000 0.484 247 A N -0.026 122.920 122.820 0.210 0.000 1.972 247 A HA -0.017 4.303 4.320 0.001 0.000 0.219 247 A C 2.122 179.725 177.584 0.032 0.000 1.169 247 A CA 2.489 54.589 52.037 0.104 0.000 0.635 247 A CB -1.194 17.858 19.000 0.086 0.000 0.810 247 A HN 0.190 nan 8.150 nan 0.000 0.446 248 A N -0.212 122.611 122.820 0.005 0.000 1.930 248 A HA -0.123 4.197 4.320 0.001 0.000 0.217 248 A C 1.895 179.458 177.584 -0.035 0.000 1.175 248 A CA 1.521 53.539 52.037 -0.031 0.000 0.627 248 A CB -0.436 18.534 19.000 -0.051 0.000 0.815 248 A HN 0.629 nan 8.150 nan 0.000 0.443 249 E N -0.220 119.951 120.200 -0.048 0.000 2.106 249 E HA -0.127 4.224 4.350 0.001 0.000 0.192 249 E C 1.831 178.396 176.600 -0.059 0.000 0.984 249 E CA 1.134 57.485 56.400 -0.081 0.000 0.806 249 E CB -0.282 29.323 29.700 -0.159 0.000 0.750 249 E HN 0.696 nan 8.360 nan 0.000 0.458 250 I N 1.698 122.248 120.570 -0.034 0.000 2.179 250 I HA -0.265 3.905 4.170 0.001 0.000 0.242 250 I C 1.823 177.934 176.117 -0.011 0.000 1.088 250 I CA 0.841 62.134 61.300 -0.012 0.000 1.357 250 I CB -0.269 37.743 38.000 0.021 0.000 1.051 250 I HN 0.073 nan 8.210 nan 0.000 0.409 251 N N 0.945 119.641 118.700 -0.008 0.000 2.573 251 N HA -0.040 4.700 4.740 0.001 0.000 0.187 251 N C 1.474 176.975 175.510 -0.016 0.000 1.107 251 N CA 1.037 54.082 53.050 -0.008 0.000 0.918 251 N CB -0.025 38.459 38.487 -0.006 0.000 0.966 251 N HN 0.345 nan 8.380 nan 0.000 0.448 252 A N 0.218 123.024 122.820 -0.023 0.000 2.251 252 A HA 0.054 4.375 4.320 0.001 0.000 0.209 252 A C 0.938 178.509 177.584 -0.023 0.000 1.187 252 A CA 0.284 52.306 52.037 -0.025 0.000 0.823 252 A CB 0.223 19.203 19.000 -0.032 0.000 0.846 252 A HN 0.067 nan 8.150 nan 0.000 0.486 253 K N -0.083 120.305 120.400 -0.021 0.000 2.177 253 K HA 0.359 4.679 4.320 0.001 0.000 0.238 253 K C 0.100 176.691 176.600 -0.015 0.000 1.015 253 K CA -0.432 55.844 56.287 -0.018 0.000 0.922 253 K CB 0.704 33.194 32.500 -0.017 0.000 1.127 253 K HN 0.094 nan 8.250 nan 0.000 0.469 254 S N 1.740 117.432 115.700 -0.014 0.000 2.571 254 S HA 0.026 4.497 4.470 0.001 0.000 0.297 254 S C -1.719 172.871 174.600 -0.015 0.000 1.234 254 S CA -1.182 57.010 58.200 -0.014 0.000 1.120 254 S CB 0.086 63.278 63.200 -0.014 0.000 0.923 254 S HN 0.258 nan 8.310 nan 0.000 0.504 255 P HA -0.172 nan 4.420 nan 0.000 0.216 255 P C 1.479 178.762 177.300 -0.029 0.000 1.150 255 P CA 1.045 64.133 63.100 -0.021 0.000 0.837 255 P CB 0.042 31.732 31.700 -0.017 0.000 0.786 256 Q N -0.093 119.691 119.800 -0.026 0.000 2.046 256 Q HA -0.155 4.185 4.340 0.001 0.000 0.200 256 Q C 2.032 178.013 176.000 -0.033 0.000 0.975 256 Q CA 1.873 57.657 55.803 -0.032 0.000 0.836 256 Q CB -0.746 27.975 28.738 -0.028 0.000 0.896 256 Q HN 0.098 nan 8.270 nan 0.000 0.428 257 A N 0.748 123.555 122.820 -0.022 0.000 1.933 257 A HA -0.209 4.112 4.320 0.001 0.000 0.218 257 A C 2.072 179.652 177.584 -0.006 0.000 1.175 257 A CA 1.482 53.513 52.037 -0.011 0.000 0.628 257 A CB -0.459 18.537 19.000 -0.007 0.000 0.814 257 A HN 0.469 nan 8.150 nan 0.000 0.444 258 Q N -0.743 119.048 119.800 -0.016 0.000 2.079 258 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 258 Q C 2.246 178.209 176.000 -0.061 0.000 0.974 258 Q CA 1.582 57.376 55.803 -0.014 0.000 0.840 258 Q CB -0.363 28.364 28.738 -0.018 0.000 0.898 258 Q HN 0.764 nan 8.270 nan 0.000 0.430 259 R N -0.079 120.354 120.500 -0.112 0.000 2.081 259 R HA -0.083 4.258 4.340 0.001 0.000 0.235 259 R C 2.215 178.381 176.300 -0.223 0.000 1.131 259 R CA 1.270 57.220 56.100 -0.250 0.000 0.960 259 R CB 0.041 30.244 30.300 -0.161 0.000 0.856 259 R HN 0.129 nan 8.270 nan 0.000 0.436 260 M N 0.263 119.834 119.600 -0.048 0.000 2.175 260 M HA -0.125 4.356 4.480 0.001 0.000 0.264 260 M C 2.256 178.682 176.300 0.209 0.000 1.063 260 M CA 1.417 56.767 55.300 0.083 0.000 1.119 260 M CB -0.745 31.881 32.600 0.045 0.000 1.377 260 M HN 0.229 nan 8.290 nan 0.000 0.415 261 L N -0.220 121.054 121.223 0.084 0.000 2.093 261 L HA -0.203 4.138 4.340 0.001 0.000 0.208 261 L C 2.602 179.569 176.870 0.162 0.000 1.085 261 L CA 1.170 56.040 54.840 0.050 0.000 0.755 261 L CB -0.579 41.529 42.059 0.082 0.000 0.904 261 L HN 0.310 nan 8.230 nan 0.000 0.435 262 K N 0.359 120.826 120.400 0.111 0.000 2.057 262 K HA -0.167 4.153 4.320 0.001 0.000 0.206 262 K C 2.085 178.841 176.600 0.260 0.000 1.050 262 K CA 1.520 57.902 56.287 0.157 0.000 0.935 262 K CB -0.201 32.228 32.500 -0.118 0.000 0.715 262 K HN 0.170 nan 8.250 nan 0.000 0.439 263 F N 0.540 120.640 119.950 0.250 0.000 2.293 263 F HA -0.090 4.438 4.527 0.001 0.000 0.300 263 F C 2.427 178.368 175.800 0.235 0.000 1.086 263 F CA 0.119 58.288 58.000 0.282 0.000 1.375 263 F CB -0.058 39.136 39.000 0.323 0.000 1.045 263 F HN 0.189 nan 8.300 nan 0.000 0.516 264 A N 0.354 123.358 122.820 0.307 0.000 1.902 264 A HA -0.178 4.143 4.320 0.001 0.000 0.217 264 A C 1.923 179.442 177.584 -0.109 0.000 1.181 264 A CA 1.287 53.215 52.037 -0.182 0.000 0.623 264 A CB -1.240 17.577 19.000 -0.306 0.000 0.818 264 A HN 0.370 nan 8.150 nan 0.000 0.443 265 F N 0.334 120.338 119.950 0.091 0.000 2.186 265 F HA -0.164 4.364 4.527 0.001 0.000 0.299 265 F C 2.205 178.082 175.800 0.128 0.000 1.090 265 F CA 1.188 59.246 58.000 0.097 0.000 1.307 265 F CB -0.126 38.940 39.000 0.111 0.000 1.019 265 F HN 0.210 nan 8.300 nan 0.000 0.489 266 N N 0.318 119.232 118.700 0.358 0.000 2.354 266 N HA -0.080 4.660 4.740 0.001 0.000 0.179 266 N C 1.891 177.516 175.510 0.191 0.000 1.021 266 N CA 0.382 53.602 53.050 0.283 0.000 0.887 266 N CB -0.430 38.253 38.487 0.327 0.000 0.974 266 N HN 0.287 nan 8.380 nan 0.000 0.437 267 L N 0.668 121.965 121.223 0.123 0.000 1.933 267 L HA -0.194 4.146 4.340 0.001 0.000 0.220 267 L C 1.883 178.770 176.870 0.027 0.000 1.078 267 L CA 1.451 56.311 54.840 0.034 0.000 0.773 267 L CB -0.405 41.581 42.059 -0.121 0.000 0.890 267 L HN 0.107 nan 8.230 nan 0.000 0.434 268 L N -0.423 120.805 121.223 0.009 0.000 2.083 268 L HA -0.261 4.080 4.340 0.001 0.000 0.209 268 L C 2.250 179.148 176.870 0.046 0.000 1.083 268 L CA 1.197 56.046 54.840 0.015 0.000 0.752 268 L CB -0.752 41.310 42.059 0.005 0.000 0.899 268 L HN 0.377 nan 8.230 nan 0.000 0.433 269 D N 0.016 120.467 120.400 0.086 0.000 2.182 269 D HA -0.175 4.466 4.640 0.001 0.000 0.201 269 D C 1.304 177.654 176.300 0.083 0.000 0.986 269 D CA 1.225 55.286 54.000 0.102 0.000 0.847 269 D CB -0.142 40.763 40.800 0.176 0.000 0.942 269 D HN 0.301 nan 8.370 nan 0.000 0.467 270 D N -0.582 119.877 120.400 0.099 0.000 2.342 270 D HA 0.217 4.857 4.640 0.001 0.000 0.221 270 D C 1.467 177.800 176.300 0.055 0.000 1.101 270 D CA 0.501 54.566 54.000 0.109 0.000 0.837 270 D CB 0.408 41.312 40.800 0.173 0.000 0.938 270 D HN 0.164 nan 8.370 nan 0.000 0.508 271 G N 1.370 110.189 108.800 0.031 0.000 2.634 271 G HA2 -0.377 3.584 3.960 0.001 0.000 0.309 271 G HA3 -0.377 3.584 3.960 0.001 0.000 0.309 271 G C 1.071 175.968 174.900 -0.006 0.000 1.265 271 G CA 0.311 45.417 45.100 0.011 0.000 0.998 271 G HN 0.348 nan 8.290 nan 0.000 0.551 272 L N 0.540 121.755 121.223 -0.013 0.000 2.201 272 L HA -0.029 4.312 4.340 0.001 0.000 0.212 272 L C 3.084 179.919 176.870 -0.059 0.000 1.105 272 L CA 1.112 55.934 54.840 -0.029 0.000 0.775 272 L CB -0.474 41.570 42.059 -0.025 0.000 0.913 272 L HN 0.397 nan 8.230 nan 0.000 0.440 273 V N -0.288 119.590 119.914 -0.061 0.000 2.379 273 V HA -0.121 4.000 4.120 0.001 0.000 0.245 273 V C 2.592 178.572 176.094 -0.190 0.000 1.044 273 V CA 1.818 64.027 62.300 -0.151 0.000 1.036 273 V CB -1.119 30.623 31.823 -0.134 0.000 0.664 273 V HN 0.526 nan 8.190 nan 0.000 0.453 274 G N -0.975 107.778 108.800 -0.079 0.000 2.408 274 G HA2 -0.304 3.657 3.960 0.001 0.000 0.217 274 G HA3 -0.304 3.657 3.960 0.001 0.000 0.217 274 G C 1.537 176.408 174.900 -0.048 0.000 1.150 274 G CA 0.925 45.997 45.100 -0.047 0.000 0.776 274 G HN 0.530 nan 8.290 nan 0.000 0.542 275 Q N -0.367 119.410 119.800 -0.037 0.000 2.079 275 Q HA -0.136 4.204 4.340 0.001 0.000 0.200 275 Q C 2.511 178.491 176.000 -0.034 0.000 0.974 275 Q CA 1.472 57.273 55.803 -0.004 0.000 0.840 275 Q CB -0.247 28.486 28.738 -0.008 0.000 0.898 275 Q HN 0.618 nan 8.270 nan 0.000 0.430 276 Q N 0.059 119.795 119.800 -0.107 0.000 2.061 276 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 276 Q C 2.081 177.942 176.000 -0.231 0.000 0.984 276 Q CA 1.592 57.303 55.803 -0.154 0.000 0.846 276 Q CB -0.064 28.562 28.738 -0.186 0.000 0.902 276 Q HN 0.480 nan 8.270 nan 0.000 0.421 277 L N -0.645 120.363 121.223 -0.358 0.000 2.072 277 L HA -0.125 4.216 4.340 0.001 0.000 0.205 277 L C 2.313 178.872 176.870 -0.519 0.000 1.079 277 L CA 0.922 55.368 54.840 -0.657 0.000 0.752 277 L CB -0.411 40.952 42.059 -1.160 0.000 0.906 277 L HN 0.220 nan 8.230 nan 0.000 0.436 278 F N 0.553 120.303 119.950 -0.333 0.000 2.128 278 F HA -0.102 4.426 4.527 0.001 0.000 0.295 278 F C 2.444 178.210 175.800 -0.058 0.000 1.100 278 F CA 1.079 59.030 58.000 -0.081 0.000 1.260 278 F CB -0.237 38.761 39.000 -0.003 0.000 1.009 278 F HN -0.025 nan 8.300 nan 0.000 0.476 279 A N 0.310 123.157 122.820 0.045 0.000 1.978 279 A HA -0.072 4.249 4.320 0.001 0.000 0.220 279 A C 2.466 179.975 177.584 -0.124 0.000 1.170 279 A CA 1.645 53.661 52.037 -0.035 0.000 0.636 279 A CB -1.828 17.177 19.000 0.009 0.000 0.810 279 A HN 0.512 nan 8.150 nan 0.000 0.448 280 G N -0.384 108.328 108.800 -0.147 0.000 2.440 280 G HA2 -0.230 3.731 3.960 0.001 0.000 0.218 280 G HA3 -0.230 3.731 3.960 0.001 0.000 0.218 280 G C 1.388 176.208 174.900 -0.134 0.000 1.154 280 G CA 1.049 46.065 45.100 -0.141 0.000 0.767 280 G HN 0.481 nan 8.290 nan 0.000 0.552 281 E N 0.927 121.028 120.200 -0.165 0.000 2.077 281 E HA -0.058 4.293 4.350 0.001 0.000 0.193 281 E C 2.933 179.411 176.600 -0.203 0.000 0.989 281 E CA 1.011 57.322 56.400 -0.147 0.000 0.800 281 E CB -0.666 28.959 29.700 -0.125 0.000 0.746 281 E HN 0.364 nan 8.360 nan 0.000 0.452 282 A N 0.759 123.401 122.820 -0.297 0.000 1.940 282 A HA -0.175 4.146 4.320 0.001 0.000 0.219 282 A C 2.450 179.965 177.584 -0.115 0.000 1.176 282 A CA 2.057 53.959 52.037 -0.226 0.000 0.631 282 A CB -0.856 18.018 19.000 -0.209 0.000 0.814 282 A HN 0.235 nan 8.150 nan 0.000 0.446 283 T N -0.958 113.541 114.554 -0.093 0.000 2.708 283 T HA -0.140 4.211 4.350 0.001 0.000 0.266 283 T C 2.078 176.774 174.700 -0.007 0.000 1.037 283 T CA 1.383 63.457 62.100 -0.042 0.000 1.146 283 T CB -0.244 68.600 68.868 -0.040 0.000 0.865 283 T HN 0.536 nan 8.240 nan 0.000 0.435 284 R N 0.466 120.945 120.500 -0.036 0.000 2.113 284 R HA -0.100 4.241 4.340 0.001 0.000 0.244 284 R C 2.372 178.677 176.300 0.009 0.000 1.142 284 R CA 1.441 57.524 56.100 -0.027 0.000 0.953 284 R CB -0.519 29.747 30.300 -0.058 0.000 0.860 284 R HN 0.383 nan 8.270 nan 0.000 0.438 285 L N -0.218 120.988 121.223 -0.028 0.000 2.141 285 L HA -0.126 4.215 4.340 0.001 0.000 0.209 285 L C 2.645 179.512 176.870 -0.006 0.000 1.094 285 L CA 1.125 55.949 54.840 -0.027 0.000 0.763 285 L CB -0.423 41.596 42.059 -0.066 0.000 0.908 285 L HN 0.320 nan 8.230 nan 0.000 0.437 286 A N -0.819 121.998 122.820 -0.006 0.000 1.898 286 A HA -0.263 4.057 4.320 0.001 0.000 0.216 286 A C 2.150 179.742 177.584 0.013 0.000 1.181 286 A CA 1.182 53.206 52.037 -0.022 0.000 0.620 286 A CB -0.864 18.111 19.000 -0.041 0.000 0.819 286 A HN 0.402 nan 8.150 nan 0.000 0.442 287 Y N 0.504 120.768 120.300 -0.061 0.000 2.102 287 Y HA -0.318 4.232 4.550 0.001 0.000 0.280 287 Y C 2.416 178.295 175.900 -0.035 0.000 1.178 287 Y CA 2.445 60.518 58.100 -0.045 0.000 1.146 287 Y CB -0.311 38.125 38.460 -0.040 0.000 0.968 287 Y HN 0.302 nan 8.280 nan 0.000 0.504 288 M N 0.232 119.949 119.600 0.195 0.000 2.435 288 M HA -0.114 4.367 4.480 0.001 0.000 0.262 288 M C 0.811 177.129 176.300 0.031 0.000 1.065 288 M CA 1.181 56.548 55.300 0.112 0.000 1.076 288 M CB -0.958 31.687 32.600 0.075 0.000 1.403 288 M HN 0.260 nan 8.290 nan 0.000 0.454 289 T N -2.201 112.342 114.554 -0.019 0.000 2.868 289 T HA 0.082 4.432 4.350 0.001 0.000 0.292 289 T C 0.680 175.342 174.700 -0.064 0.000 1.028 289 T CA -0.824 61.246 62.100 -0.049 0.000 1.059 289 T CB 1.169 69.975 68.868 -0.103 0.000 0.991 289 T HN 0.054 nan 8.240 nan 0.000 0.531 290 D N 0.477 120.864 120.400 -0.023 0.000 2.106 290 D HA -0.144 4.497 4.640 0.001 0.000 0.191 290 D C 1.841 178.056 176.300 -0.142 0.000 0.997 290 D CA 1.663 55.697 54.000 0.055 0.000 0.834 290 D CB -0.330 40.647 40.800 0.295 0.000 0.956 290 D HN 0.903 nan 8.370 nan 0.000 0.448 291 E N 0.294 120.079 120.200 -0.691 0.000 2.086 291 E HA -0.238 4.112 4.350 0.001 0.000 0.200 291 E C 1.922 178.382 176.600 -0.233 0.000 1.012 291 E CA 1.489 57.252 56.400 -1.061 0.000 0.812 291 E CB -0.048 29.031 29.700 -1.035 0.000 0.743 291 E HN 0.222 nan 8.360 nan 0.000 0.453 292 A N 0.018 122.723 122.820 -0.193 0.000 1.968 292 A HA -0.064 4.257 4.320 0.001 0.000 0.217 292 A C 2.327 179.833 177.584 -0.129 0.000 1.169 292 A CA 1.018 52.973 52.037 -0.138 0.000 0.638 292 A CB -0.253 18.619 19.000 -0.214 0.000 0.812 292 A HN 0.215 nan 8.150 nan 0.000 0.446 293 V N 0.181 120.034 119.914 -0.102 0.000 2.307 293 V HA -0.229 3.891 4.120 0.001 0.000 0.245 293 V C 2.609 178.700 176.094 -0.004 0.000 1.045 293 V CA 2.323 64.584 62.300 -0.064 0.000 1.024 293 V CB -0.684 31.131 31.823 -0.014 0.000 0.651 293 V HN 0.695 nan 8.190 nan 0.000 0.449 294 E N 1.280 121.511 120.200 0.053 0.000 2.070 294 E HA -0.190 4.161 4.350 0.001 0.000 0.197 294 E C 2.183 178.773 176.600 -0.016 0.000 1.004 294 E CA 1.965 58.395 56.400 0.050 0.000 0.805 294 E CB -1.019 28.785 29.700 0.173 0.000 0.744 294 E HN 0.465 nan 8.360 nan 0.000 0.451 295 G N 0.165 109.024 108.800 0.098 0.000 2.446 295 G HA2 -0.322 3.639 3.960 0.001 0.000 0.217 295 G HA3 -0.322 3.639 3.960 0.001 0.000 0.217 295 G C 1.811 176.766 174.900 0.092 0.000 1.168 295 G CA 0.992 46.209 45.100 0.196 0.000 0.771 295 G HN 0.263 nan 8.290 nan 0.000 0.551 296 R N 0.030 120.541 120.500 0.019 0.000 2.075 296 R HA -0.017 4.323 4.340 0.001 0.000 0.232 296 R C 2.345 178.697 176.300 0.087 0.000 1.126 296 R CA 1.306 57.419 56.100 0.022 0.000 0.963 296 R CB -0.252 30.000 30.300 -0.079 0.000 0.858 296 R HN 0.234 nan 8.270 nan 0.000 0.435 297 D N 0.491 120.914 120.400 0.039 0.000 2.106 297 D HA -0.185 4.455 4.640 0.001 0.000 0.191 297 D C 1.791 178.112 176.300 0.034 0.000 0.997 297 D CA 1.825 55.845 54.000 0.033 0.000 0.834 297 D CB -0.367 40.439 40.800 0.009 0.000 0.956 297 D HN 0.257 nan 8.370 nan 0.000 0.448 298 A N 0.017 122.845 122.820 0.014 0.000 1.908 298 A HA -0.190 4.130 4.320 0.001 0.000 0.218 298 A C 2.133 179.756 177.584 0.065 0.000 1.181 298 A CA 1.281 53.317 52.037 -0.002 0.000 0.627 298 A CB -1.013 17.942 19.000 -0.075 0.000 0.818 298 A HN 0.270 nan 8.150 nan 0.000 0.445 299 F N 0.658 120.595 119.950 -0.020 0.000 2.010 299 F HA -0.198 4.330 4.527 0.001 0.000 0.296 299 F C 2.021 177.818 175.800 -0.004 0.000 1.146 299 F CA 2.116 60.115 58.000 -0.002 0.000 1.181 299 F CB -0.624 38.382 39.000 0.010 0.000 0.965 299 F HN 0.153 nan 8.300 nan 0.000 0.480 300 L N -0.028 121.243 121.223 0.081 0.000 2.043 300 L HA -0.283 4.057 4.340 0.001 0.000 0.212 300 L C 2.254 179.071 176.870 -0.088 0.000 1.075 300 L CA 1.661 56.480 54.840 -0.036 0.000 0.752 300 L CB -0.924 41.186 42.059 0.085 0.000 0.891 300 L HN 0.293 nan 8.230 nan 0.000 0.432 301 Q N 0.542 120.314 119.800 -0.047 0.000 2.491 301 Q HA -0.055 4.286 4.340 0.001 0.000 0.214 301 Q C -0.228 175.725 176.000 -0.078 0.000 0.970 301 Q CA -0.022 55.749 55.803 -0.052 0.000 0.960 301 Q CB -0.018 28.701 28.738 -0.032 0.000 0.996 301 Q HN 0.289 nan 8.270 nan 0.000 0.524 302 K N 1.594 121.918 120.400 -0.127 0.000 4.166 302 K HA -0.264 4.057 4.320 0.001 0.000 0.276 302 K C -0.441 176.112 176.600 -0.079 0.000 0.808 302 K CA 0.738 56.946 56.287 -0.130 0.000 0.717 302 K CB -1.198 31.221 32.500 -0.134 0.000 1.774 302 K HN 0.374 nan 8.250 nan 0.000 0.427 303 R N -1.041 119.420 120.500 -0.065 0.000 2.817 303 R HA 0.648 4.988 4.340 0.001 0.000 0.268 303 R C -3.151 173.117 176.300 -0.054 0.000 1.027 303 R CA -2.352 53.715 56.100 -0.056 0.000 0.928 303 R CB 0.910 31.175 30.300 -0.058 0.000 1.228 303 R HN -0.185 nan 8.270 nan 0.000 0.469 304 P HA 0.267 nan 4.420 nan 0.000 0.287 304 P C -2.412 174.785 177.300 -0.172 0.000 1.281 304 P CA -1.413 61.640 63.100 -0.077 0.000 0.781 304 P CB 0.432 32.099 31.700 -0.055 0.000 0.903 305 P HA 0.050 nan 4.420 nan 0.000 0.267 305 P C -0.634 176.254 177.300 -0.688 0.000 1.200 305 P CA 0.425 63.163 63.100 -0.603 0.000 0.772 305 P CB 0.716 31.773 31.700 -1.072 0.000 0.855 306 D N 1.610 121.658 120.400 -0.588 0.000 2.414 306 D HA 0.136 4.777 4.640 0.001 0.000 0.232 306 D C 0.282 176.404 176.300 -0.297 0.000 1.070 306 D CA -0.119 53.652 54.000 -0.382 0.000 0.839 306 D CB 0.495 41.176 40.800 -0.198 0.000 1.079 306 D HN 0.427 nan 8.370 nan 0.000 0.521 307 W N 1.327 122.706 121.300 0.131 0.000 3.197 307 W HA -0.049 4.612 4.660 0.001 0.000 0.274 307 W C 2.116 178.690 176.519 0.093 0.000 1.297 307 W CA -0.384 57.114 57.345 0.256 0.000 1.662 307 W CB 0.069 29.659 29.460 0.216 0.000 1.106 307 W HN 0.299 nan 8.180 nan 0.000 0.663 308 S N 1.543 117.313 115.700 0.118 0.000 2.389 308 S HA -0.239 4.232 4.470 0.001 0.000 0.231 308 S C -0.460 174.060 174.600 -0.132 0.000 1.052 308 S CA 1.423 59.622 58.200 -0.000 0.000 1.053 308 S CB -2.114 61.062 63.200 -0.040 0.000 0.886 308 S HN 0.242 nan 8.310 nan 0.000 0.456 309 P HA 0.181 nan 4.420 nan 0.000 0.245 309 P C -0.385 176.562 177.300 -0.588 0.000 1.212 309 P CA 0.358 63.111 63.100 -0.577 0.000 0.774 309 P CB -0.297 30.914 31.700 -0.815 0.000 0.999 310 F N 1.361 121.385 119.950 0.123 0.000 2.427 310 F HA 0.436 4.963 4.527 0.001 0.000 0.348 310 F C -2.084 173.760 175.800 0.073 0.000 1.125 310 F CA -2.882 55.193 58.000 0.124 0.000 0.989 310 F CB 0.741 39.847 39.000 0.176 0.000 1.165 310 F HN -0.286 nan 8.300 nan 0.000 0.442 311 P HA 0.211 nan 4.420 nan 0.000 0.276 311 P C -0.486 176.786 177.300 -0.047 0.000 1.230 311 P CA -0.595 62.471 63.100 -0.057 0.000 0.776 311 P CB 0.710 32.207 31.700 -0.339 0.000 0.888 312 R N 2.667 123.156 120.500 -0.018 0.000 2.878 312 R HA 0.142 4.482 4.340 0.001 0.000 0.239 312 R C -0.152 176.202 176.300 0.089 0.000 1.515 312 R CA -0.186 55.946 56.100 0.053 0.000 1.210 312 R CB -0.880 29.453 30.300 0.056 0.000 1.209 312 R HN 0.510 nan 8.270 nan 0.000 0.610 313 Y N 2.614 122.983 120.300 0.114 0.000 2.683 313 Y HA -0.075 4.475 4.550 0.001 0.000 0.340 313 Y C 0.559 176.558 175.900 0.165 0.000 1.245 313 Y CA 0.595 58.743 58.100 0.081 0.000 1.485 313 Y CB 0.365 38.828 38.460 0.005 0.000 1.328 313 Y HN 0.388 nan 8.280 nan 0.000 0.603 314 F N 0.000 120.075 119.950 0.208 0.000 2.286 314 F HA 0.000 4.528 4.527 0.001 0.000 0.279 314 F CA 0.000 58.073 58.000 0.121 0.000 1.383 314 F CB 0.000 39.035 39.000 0.059 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574