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 2pvl_1_A DATA FIRST_RESID 6 DATA SEQUENCE MSKARVYADV NVLRPKEYWD YEALTVQWGE QDDYEVVRKV GRGKYSEVFE DATA SEQUENCE GINVNNNEKC IIKILKPVKK KKIKREIKIL QNLXGGPNIV KLLDIVRDQH DATA SEQUENCE SKTPSLIFEY VNNTDFKVLY PTLTDYDIRY YIYELLKALD YCHSQGIMHR DATA SEQUENCE DVKPHNVMID HELRKLRLID WGLAEFYHPG KEYNVRVASR YFKGPELLVD DATA SEQUENCE LQDYDYSLDM WSLGCMFAGM IFRKEPFFYG HDNHDQLVKI AKVLGTDGLN DATA SEQUENCE AYLNKYRIEL DPQLEALVGR HSRKPWLKFM NADNQHLVSP EAIDFLDKLL DATA SEQUENCE RYDHQERLTA LEAMTHPYFQ QVRAAENS 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.419 176.300 0.198 0.000 1.140 6 M CA 0.000 55.371 55.300 0.118 0.000 0.988 6 M CB 0.000 32.650 32.600 0.083 0.000 1.302 7 S N 1.055 116.869 115.700 0.190 0.000 2.581 7 S HA 0.554 5.052 4.470 0.048 0.000 0.306 7 S C -1.917 172.825 174.600 0.236 0.000 1.080 7 S CA -0.781 57.576 58.200 0.262 0.000 0.925 7 S CB 1.013 64.414 63.200 0.335 0.000 1.128 7 S HN 0.788 nan 8.310 nan 0.000 0.451 8 K N 2.807 123.346 120.400 0.232 0.000 2.385 8 K HA 0.895 5.243 4.320 0.048 0.000 0.248 8 K C -0.127 176.588 176.600 0.192 0.000 0.955 8 K CA -1.000 55.441 56.287 0.257 0.000 0.816 8 K CB 1.822 34.458 32.500 0.225 0.000 1.250 8 K HN 0.645 nan 8.250 nan 0.000 0.434 9 A N 1.900 124.787 122.820 0.112 0.000 2.498 9 A HA 0.114 4.462 4.320 0.048 0.000 0.239 9 A C 0.517 178.138 177.584 0.061 0.000 1.068 9 A CA -0.285 51.735 52.037 -0.029 0.000 0.766 9 A CB 0.039 18.849 19.000 -0.317 0.000 1.003 9 A HN 0.887 nan 8.150 nan 0.000 0.497 10 R N 0.429 120.955 120.500 0.042 0.000 2.276 10 R HA 0.105 4.473 4.340 0.048 0.000 0.203 10 R C 0.322 176.601 176.300 -0.036 0.000 1.017 10 R CA 1.084 57.196 56.100 0.019 0.000 1.010 10 R CB -0.347 29.961 30.300 0.013 0.000 0.900 10 R HN 0.720 nan 8.270 nan 0.000 0.469 11 V N -5.135 114.732 119.914 -0.079 0.000 3.130 11 V HA 0.306 4.454 4.120 0.048 0.000 0.310 11 V C -0.592 175.427 176.094 -0.124 0.000 1.158 11 V CA -1.404 60.738 62.300 -0.262 0.000 1.029 11 V CB 1.322 32.771 31.823 -0.622 0.000 1.057 11 V HN 0.331 nan 8.190 nan 0.000 0.436 12 Y N -0.020 120.278 120.300 -0.004 0.000 3.875 12 Y HA -0.293 4.285 4.550 0.047 0.000 0.216 12 Y C 1.720 177.749 175.900 0.216 0.000 1.148 12 Y CA 0.816 58.921 58.100 0.008 0.000 1.629 12 Y CB -2.203 36.111 38.460 -0.244 0.000 1.506 12 Y HN 1.046 nan 8.280 nan 0.000 0.629 13 A N 0.328 123.351 122.820 0.338 0.000 1.969 13 A HA -0.158 4.191 4.320 0.048 0.000 0.218 13 A C 1.865 179.677 177.584 0.379 0.000 1.169 13 A CA 1.688 53.990 52.037 0.441 0.000 0.635 13 A CB -0.302 18.886 19.000 0.313 0.000 0.810 13 A HN 0.504 nan 8.150 nan 0.000 0.445 14 D N -0.560 119.985 120.400 0.242 0.000 2.358 14 D HA 0.147 4.815 4.640 0.048 0.000 0.224 14 D C 1.137 177.515 176.300 0.130 0.000 1.123 14 D CA 0.323 54.417 54.000 0.155 0.000 0.833 14 D CB -0.576 40.288 40.800 0.107 0.000 0.946 14 D HN 0.150 nan 8.370 nan 0.000 0.505 15 V N 1.022 121.041 119.914 0.176 0.000 2.255 15 V HA -0.283 3.865 4.120 0.048 0.000 0.247 15 V C 2.105 178.242 176.094 0.071 0.000 1.051 15 V CA 1.864 64.227 62.300 0.105 0.000 1.018 15 V CB -0.590 31.301 31.823 0.114 0.000 0.641 15 V HN 0.323 nan 8.190 nan 0.000 0.445 16 N N -0.098 118.652 118.700 0.084 0.000 2.331 16 N HA -0.060 4.709 4.740 0.048 0.000 0.180 16 N C 1.738 177.206 175.510 -0.070 0.000 1.019 16 N CA 0.954 54.012 53.050 0.014 0.000 0.881 16 N CB -0.148 38.223 38.487 -0.193 0.000 0.972 16 N HN 0.370 nan 8.380 nan 0.000 0.435 17 V N 1.531 121.425 119.914 -0.033 0.000 2.343 17 V HA -0.143 4.006 4.120 0.048 0.000 0.247 17 V C 2.183 178.298 176.094 0.036 0.000 1.051 17 V CA 1.239 63.526 62.300 -0.021 0.000 1.036 17 V CB -0.322 31.505 31.823 0.006 0.000 0.654 17 V HN 0.245 nan 8.190 nan 0.000 0.451 18 L N -1.100 120.153 121.223 0.049 0.000 2.418 18 L HA 0.079 4.448 4.340 0.048 0.000 0.218 18 L C 1.204 178.120 176.870 0.077 0.000 1.125 18 L CA 0.408 55.282 54.840 0.056 0.000 0.835 18 L CB -0.191 41.892 42.059 0.039 0.000 0.953 18 L HN 0.210 nan 8.230 nan 0.000 0.454 19 R N 1.122 121.687 120.500 0.109 0.000 2.457 19 R HA 0.288 4.656 4.340 0.048 0.000 0.284 19 R C -2.151 174.342 176.300 0.321 0.000 1.024 19 R CA -1.799 54.395 56.100 0.157 0.000 1.025 19 R CB 0.498 30.853 30.300 0.091 0.000 1.063 19 R HN -0.122 nan 8.270 nan 0.000 0.493 20 P HA -0.007 nan 4.420 nan 0.000 0.274 20 P C -0.233 177.188 177.300 0.201 0.000 1.246 20 P CA -0.265 62.972 63.100 0.227 0.000 0.795 20 P CB 0.648 32.414 31.700 0.109 0.000 1.006 21 K N 0.816 121.212 120.400 -0.007 0.000 2.218 21 K HA -0.187 4.161 4.320 0.048 0.000 0.205 21 K C 1.169 177.442 176.600 -0.546 0.000 1.046 21 K CA 1.417 57.348 56.287 -0.593 0.000 0.933 21 K CB -0.471 31.767 32.500 -0.438 0.000 0.728 21 K HN 0.258 nan 8.250 nan 0.000 0.454 22 E N 0.329 120.409 120.200 -0.201 0.000 2.273 22 E HA -0.227 4.152 4.350 0.048 0.000 0.198 22 E C 1.660 178.229 176.600 -0.053 0.000 1.002 22 E CA 1.256 57.589 56.400 -0.112 0.000 0.828 22 E CB -0.336 29.358 29.700 -0.010 0.000 0.747 22 E HN 0.594 nan 8.360 nan 0.000 0.491 23 Y N 0.221 120.446 120.300 -0.125 0.000 2.301 23 Y HA -0.065 4.513 4.550 0.047 0.000 0.295 23 Y C 2.036 177.933 175.900 -0.004 0.000 1.126 23 Y CA 1.139 59.260 58.100 0.034 0.000 1.154 23 Y CB 0.001 38.582 38.460 0.203 0.000 1.075 23 Y HN 0.117 nan 8.280 nan 0.000 0.534 24 W N -0.584 120.587 121.300 -0.214 0.000 2.993 24 W HA 0.246 4.935 4.660 0.048 0.000 0.290 24 W C -0.160 175.979 176.519 -0.634 0.000 1.203 24 W CA 0.339 57.167 57.345 -0.862 0.000 1.582 24 W CB -0.794 28.382 29.460 -0.473 0.000 1.033 24 W HN 0.099 nan 8.180 nan 0.000 0.594 25 D N 2.397 122.075 120.400 -1.204 0.000 2.600 25 D HA -0.058 4.611 4.640 0.048 0.000 0.226 25 D C 1.304 177.297 176.300 -0.513 0.000 1.119 25 D CA -0.320 53.094 54.000 -0.977 0.000 1.051 25 D CB -0.661 39.500 40.800 -1.065 0.000 1.106 25 D HN 0.280 nan 8.370 nan 0.000 0.491 26 Y N 0.375 120.467 120.300 -0.346 0.000 2.421 26 Y HA 0.064 4.642 4.550 0.047 0.000 0.292 26 Y C 1.332 177.163 175.900 -0.114 0.000 1.136 26 Y CA 0.605 58.602 58.100 -0.173 0.000 1.255 26 Y CB -0.481 37.968 38.460 -0.019 0.000 0.991 26 Y HN 0.187 nan 8.280 nan 0.000 0.552 27 E N 0.668 120.633 120.200 -0.392 0.000 2.516 27 E HA 0.079 4.458 4.350 0.048 0.000 0.199 27 E C 1.543 178.055 176.600 -0.146 0.000 1.069 27 E CA 0.411 56.682 56.400 -0.216 0.000 0.876 27 E CB 0.011 29.524 29.700 -0.312 0.000 0.843 27 E HN 0.665 nan 8.360 nan 0.000 0.530 28 A N 0.611 123.331 122.820 -0.168 0.000 2.348 28 A HA 0.129 4.477 4.320 0.048 0.000 0.224 28 A C 0.605 178.131 177.584 -0.096 0.000 1.227 28 A CA -0.382 51.571 52.037 -0.140 0.000 0.885 28 A CB 0.129 19.015 19.000 -0.190 0.000 0.933 28 A HN 0.180 nan 8.150 nan 0.000 0.506 29 L N 0.909 122.092 121.223 -0.067 0.000 2.453 29 L HA 0.351 4.720 4.340 0.048 0.000 0.272 29 L C -0.373 176.463 176.870 -0.057 0.000 1.182 29 L CA 1.128 55.935 54.840 -0.055 0.000 0.858 29 L CB 0.763 42.806 42.059 -0.026 0.000 1.120 29 L HN 0.066 nan 8.230 nan 0.000 0.474 30 T N 5.040 119.551 114.554 -0.072 0.000 2.842 30 T HA 0.369 4.747 4.350 0.048 0.000 0.308 30 T C -0.319 174.300 174.700 -0.135 0.000 1.041 30 T CA -0.432 61.627 62.100 -0.070 0.000 0.964 30 T CB 0.720 69.561 68.868 -0.044 0.000 0.972 30 T HN 0.413 nan 8.240 nan 0.000 0.460 31 V N 4.828 124.611 119.914 -0.219 0.000 2.673 31 V HA 0.098 4.247 4.120 0.048 0.000 0.303 31 V C 0.264 176.047 176.094 -0.519 0.000 1.046 31 V CA -0.145 61.870 62.300 -0.475 0.000 1.126 31 V CB 0.524 31.826 31.823 -0.868 0.000 0.934 31 V HN 0.693 nan 8.190 nan 0.000 0.487 32 Q N 3.862 123.389 119.800 -0.455 0.000 2.372 32 Q HA 0.320 4.689 4.340 0.048 0.000 0.259 32 Q C -0.967 174.864 176.000 -0.281 0.000 0.993 32 Q CA -0.181 55.469 55.803 -0.255 0.000 0.854 32 Q CB 1.312 29.979 28.738 -0.119 0.000 1.231 32 Q HN 0.712 nan 8.270 nan 0.000 0.462 33 W N 1.321 122.626 121.300 0.009 0.000 2.376 33 W HA 0.612 5.302 4.660 0.049 0.000 0.322 33 W C 1.030 177.565 176.519 0.028 0.000 1.160 33 W CA -0.572 56.782 57.345 0.016 0.000 1.218 33 W CB 0.846 30.317 29.460 0.018 0.000 1.205 33 W HN 0.660 nan 8.180 nan 0.000 0.559 34 G N 0.708 109.673 108.800 0.275 0.000 2.543 34 G HA2 0.384 4.373 3.960 0.048 0.000 0.267 34 G HA3 0.384 4.373 3.960 0.048 0.000 0.267 34 G C -1.141 173.878 174.900 0.199 0.000 1.406 34 G CA -0.581 44.642 45.100 0.205 0.000 1.048 34 G HN 0.362 nan 8.290 nan 0.000 0.548 35 E N -0.823 119.470 120.200 0.154 0.000 2.134 35 E HA 0.207 4.585 4.350 0.048 0.000 0.278 35 E C 1.147 177.822 176.600 0.126 0.000 0.959 35 E CA -0.374 56.084 56.400 0.097 0.000 0.783 35 E CB 1.539 31.253 29.700 0.024 0.000 1.095 35 E HN 0.499 nan 8.360 nan 0.000 0.399 36 Q N 3.548 123.423 119.800 0.125 0.000 2.061 36 Q HA -0.207 4.161 4.340 0.048 0.000 0.204 36 Q C 0.508 176.565 176.000 0.095 0.000 0.984 36 Q CA 1.983 57.879 55.803 0.155 0.000 0.846 36 Q CB 0.122 28.914 28.738 0.090 0.000 0.902 36 Q HN 0.673 nan 8.270 nan 0.000 0.421 37 D N 0.854 121.265 120.400 0.017 0.000 2.228 37 D HA -0.176 4.493 4.640 0.048 0.000 0.203 37 D C 1.164 177.402 176.300 -0.104 0.000 0.988 37 D CA 0.999 54.983 54.000 -0.027 0.000 0.864 37 D CB -0.243 40.537 40.800 -0.034 0.000 0.928 37 D HN 0.384 nan 8.370 nan 0.000 0.469 38 D N -0.537 119.736 120.400 -0.212 0.000 2.351 38 D HA -0.122 4.547 4.640 0.048 0.000 0.216 38 D C -0.143 175.677 176.300 -0.801 0.000 0.968 38 D CA 0.804 54.484 54.000 -0.533 0.000 0.899 38 D CB 0.160 40.510 40.800 -0.751 0.000 0.907 38 D HN 0.343 nan 8.370 nan 0.000 0.514 39 Y N 0.356 120.665 120.300 0.016 0.000 2.346 39 Y HA 0.338 4.917 4.550 0.048 0.000 0.332 39 Y C 0.139 176.043 175.900 0.005 0.000 0.985 39 Y CA -0.925 57.187 58.100 0.019 0.000 1.112 39 Y CB 1.463 39.944 38.460 0.035 0.000 1.170 39 Y HN -0.294 nan 8.280 nan 0.000 0.447 40 E N 2.155 122.426 120.200 0.118 0.000 2.212 40 E HA 0.525 4.904 4.350 0.048 0.000 0.268 40 E C -0.967 175.668 176.600 0.057 0.000 0.902 40 E CA -1.189 55.244 56.400 0.055 0.000 0.779 40 E CB 2.937 32.648 29.700 0.018 0.000 1.172 40 E HN 0.278 nan 8.360 nan 0.000 0.409 41 V N 2.514 122.433 119.914 0.008 0.000 2.740 41 V HA -0.037 4.111 4.120 0.048 0.000 0.303 41 V C 0.806 176.929 176.094 0.048 0.000 1.054 41 V CA 0.350 62.655 62.300 0.008 0.000 1.106 41 V CB 1.227 32.972 31.823 -0.130 0.000 0.957 41 V HN 0.633 nan 8.190 nan 0.000 0.486 42 V N 3.929 123.902 119.914 0.097 0.000 3.371 42 V HA 0.296 4.445 4.120 0.048 0.000 0.246 42 V C 0.288 176.449 176.094 0.111 0.000 1.303 42 V CA 0.603 62.950 62.300 0.079 0.000 1.156 42 V CB 0.299 32.153 31.823 0.052 0.000 0.929 42 V HN 1.056 nan 8.190 nan 0.000 0.459 43 R N 0.159 120.770 120.500 0.185 0.000 3.329 43 R HA 0.297 4.666 4.340 0.048 0.000 0.251 43 R C -1.104 175.364 176.300 0.280 0.000 1.023 43 R CA -0.736 55.485 56.100 0.202 0.000 1.009 43 R CB 0.976 31.352 30.300 0.127 0.000 1.250 43 R HN 0.020 nan 8.270 nan 0.000 0.518 44 K N 1.790 122.337 120.400 0.245 0.000 2.298 44 K HA 0.251 4.599 4.320 0.048 0.000 0.280 44 K C 0.465 177.032 176.600 -0.054 0.000 1.032 44 K CA -0.039 56.233 56.287 -0.025 0.000 0.958 44 K CB 1.353 33.771 32.500 -0.137 0.000 0.978 44 K HN 0.572 nan 8.250 nan 0.000 0.472 45 V N 0.067 119.907 119.914 -0.123 0.000 3.604 45 V HA 0.465 4.614 4.120 0.048 0.000 0.277 45 V C 0.495 176.534 176.094 -0.091 0.000 1.399 45 V CA 0.396 62.664 62.300 -0.052 0.000 1.034 45 V CB 0.099 31.929 31.823 0.011 0.000 0.824 45 V HN 0.853 nan 8.190 nan 0.000 0.439 46 G N 0.752 109.451 108.800 -0.168 0.000 2.349 46 G HA2 0.670 4.658 3.960 0.048 0.000 0.294 46 G HA3 0.670 4.658 3.960 0.048 0.000 0.294 46 G C -1.762 173.040 174.900 -0.163 0.000 1.380 46 G CA -0.448 44.578 45.100 -0.125 0.000 0.811 46 G HN 0.703 nan 8.290 nan 0.000 0.519 47 R N -1.329 119.120 120.500 -0.085 0.000 2.692 47 R HA 0.913 5.281 4.340 0.048 0.000 0.269 47 R C -0.078 176.210 176.300 -0.020 0.000 1.030 47 R CA -0.310 55.752 56.100 -0.063 0.000 0.882 47 R CB 1.024 31.288 30.300 -0.059 0.000 1.250 47 R HN 1.868 nan 8.270 nan 0.000 0.465 48 G N -0.173 108.620 108.800 -0.011 0.000 2.645 48 G HA2 0.355 4.343 3.960 0.048 0.000 0.292 48 G HA3 0.355 4.343 3.960 0.048 0.000 0.292 48 G C -0.648 174.208 174.900 -0.074 0.000 1.415 48 G CA -0.664 44.419 45.100 -0.028 0.000 0.785 48 G HN 0.622 nan 8.290 nan 0.000 0.483 49 K N -1.350 118.929 120.400 -0.203 0.000 2.283 49 K HA -0.035 4.313 4.320 0.048 0.000 0.202 49 K C 1.034 177.457 176.600 -0.295 0.000 1.048 49 K CA 1.514 57.609 56.287 -0.319 0.000 0.948 49 K CB -0.128 32.051 32.500 -0.534 0.000 0.742 49 K HN 0.380 nan 8.250 nan 0.000 0.458 50 Y N 1.363 121.684 120.300 0.035 0.000 2.478 50 Y HA 0.164 4.742 4.550 0.047 0.000 0.261 50 Y C 0.816 176.755 175.900 0.064 0.000 1.127 50 Y CA -0.131 57.998 58.100 0.047 0.000 1.288 50 Y CB 0.597 39.082 38.460 0.042 0.000 1.084 50 Y HN 0.257 nan 8.280 nan 0.000 0.530 51 S N -1.604 114.203 115.700 0.179 0.000 2.656 51 S HA 0.439 4.937 4.470 0.048 0.000 0.265 51 S C -1.349 173.310 174.600 0.098 0.000 1.132 51 S CA -1.235 57.059 58.200 0.158 0.000 0.819 51 S CB 2.099 65.409 63.200 0.184 0.000 1.119 51 S HN 0.061 nan 8.310 nan 0.000 0.476 52 E N 0.296 120.568 120.200 0.120 0.000 2.199 52 E HA 0.626 5.005 4.350 0.048 0.000 0.265 52 E C -1.448 175.108 176.600 -0.073 0.000 0.882 52 E CA -0.895 55.503 56.400 -0.003 0.000 0.759 52 E CB 2.260 32.043 29.700 0.139 0.000 1.148 52 E HN 0.479 nan 8.360 nan 0.000 0.412 53 V N 4.123 123.826 119.914 -0.351 0.000 2.459 53 V HA 0.505 4.654 4.120 0.048 0.000 0.295 53 V C -0.818 174.960 176.094 -0.528 0.000 1.029 53 V CA -0.612 61.556 62.300 -0.220 0.000 0.874 53 V CB 0.526 32.307 31.823 -0.070 0.000 0.985 53 V HN 0.496 nan 8.190 nan 0.000 0.438 54 F N 1.061 121.080 119.950 0.114 0.000 2.588 54 F HA 0.483 5.039 4.527 0.048 0.000 0.314 54 F C 0.216 176.105 175.800 0.148 0.000 1.069 54 F CA -0.957 57.111 58.000 0.115 0.000 0.931 54 F CB 1.616 40.676 39.000 0.099 0.000 1.260 54 F HN 0.435 nan 8.300 nan 0.000 0.465 55 E N 1.249 121.647 120.200 0.330 0.000 2.223 55 E HA 0.511 4.890 4.350 0.048 0.000 0.282 55 E C -0.216 176.515 176.600 0.218 0.000 1.046 55 E CA -0.154 56.422 56.400 0.293 0.000 0.857 55 E CB 0.874 30.721 29.700 0.245 0.000 1.055 55 E HN 0.872 nan 8.360 nan 0.000 0.409 56 G N 3.791 112.708 108.800 0.196 0.000 3.016 56 G HA2 0.621 4.609 3.960 0.048 0.000 0.270 56 G HA3 0.621 4.609 3.960 0.048 0.000 0.270 56 G C -1.115 173.848 174.900 0.104 0.000 1.352 56 G CA -0.692 44.500 45.100 0.153 0.000 1.060 56 G HN 0.603 nan 8.290 nan 0.000 0.538 57 I N -0.599 120.044 120.570 0.122 0.000 2.656 57 I HA 0.394 4.593 4.170 0.048 0.000 0.292 57 I C -1.161 175.039 176.117 0.138 0.000 1.144 57 I CA -0.918 60.438 61.300 0.092 0.000 1.038 57 I CB 2.238 40.257 38.000 0.032 0.000 1.244 57 I HN 0.553 nan 8.210 nan 0.000 0.420 58 N N 5.687 124.466 118.700 0.132 0.000 2.439 58 N HA 0.181 4.950 4.740 0.048 0.000 0.243 58 N C 1.356 176.839 175.510 -0.045 0.000 1.088 58 N CA -0.358 52.725 53.050 0.057 0.000 0.940 58 N CB 1.099 39.671 38.487 0.142 0.000 1.180 58 N HN 0.595 nan 8.380 nan 0.000 0.505 59 V N 1.643 121.492 119.914 -0.108 0.000 2.363 59 V HA -0.335 3.813 4.120 0.048 0.000 0.254 59 V C 1.388 177.439 176.094 -0.072 0.000 1.074 59 V CA 1.826 64.076 62.300 -0.084 0.000 1.069 59 V CB -0.836 30.925 31.823 -0.103 0.000 0.659 59 V HN 0.619 nan 8.190 nan 0.000 0.455 60 N N 2.913 121.555 118.700 -0.096 0.000 2.025 60 N HA -0.160 4.609 4.740 0.048 0.000 0.194 60 N C 1.474 176.966 175.510 -0.029 0.000 1.069 60 N CA 2.185 55.198 53.050 -0.062 0.000 0.855 60 N CB -0.835 37.611 38.487 -0.069 0.000 1.054 60 N HN 0.861 nan 8.380 nan 0.000 0.427 61 N N -0.299 118.393 118.700 -0.014 0.000 2.521 61 N HA 0.021 4.789 4.740 0.048 0.000 0.188 61 N C -0.410 175.105 175.510 0.009 0.000 1.146 61 N CA 0.264 53.318 53.050 0.006 0.000 0.893 61 N CB -0.232 38.270 38.487 0.024 0.000 0.975 61 N HN 0.170 nan 8.380 nan 0.000 0.451 62 N N -0.737 117.964 118.700 0.003 0.000 2.713 62 N HA -0.205 4.564 4.740 0.048 0.000 0.251 62 N C -1.334 174.184 175.510 0.014 0.000 1.117 62 N CA 1.076 54.129 53.050 0.004 0.000 0.770 62 N CB -1.019 37.467 38.487 -0.002 0.000 1.137 62 N HN 0.616 nan 8.380 nan 0.000 0.566 63 E N 0.475 120.695 120.200 0.034 0.000 2.313 63 E HA 0.190 4.569 4.350 0.048 0.000 0.272 63 E C 0.031 176.657 176.600 0.044 0.000 1.038 63 E CA -0.473 55.952 56.400 0.042 0.000 0.863 63 E CB 0.900 30.641 29.700 0.067 0.000 1.060 63 E HN 0.130 nan 8.360 nan 0.000 0.402 64 K N 1.218 121.617 120.400 -0.001 0.000 2.355 64 K HA 0.179 4.527 4.320 0.048 0.000 0.270 64 K C -0.061 176.593 176.600 0.091 0.000 1.003 64 K CA -0.200 56.041 56.287 -0.077 0.000 0.957 64 K CB 0.285 32.552 32.500 -0.389 0.000 0.939 64 K HN 0.612 nan 8.250 nan 0.000 0.482 65 C N 0.186 119.569 119.300 0.139 0.000 3.340 65 C HA 0.639 5.128 4.460 0.048 0.000 0.333 65 C C -1.170 174.009 174.990 0.315 0.000 1.464 65 C CA -1.177 57.989 59.018 0.248 0.000 1.337 65 C CB 0.705 28.556 27.740 0.184 0.000 1.740 65 C HN 0.580 nan 8.230 nan 0.000 0.450 66 I N 1.954 122.702 120.570 0.297 0.000 2.406 66 I HA 0.483 4.681 4.170 0.048 0.000 0.290 66 I C -0.407 175.872 176.117 0.271 0.000 0.999 66 I CA -0.879 60.608 61.300 0.312 0.000 1.124 66 I CB 1.480 39.655 38.000 0.290 0.000 1.289 66 I HN 0.652 nan 8.210 nan 0.000 0.441 67 I N 6.209 126.949 120.570 0.283 0.000 2.330 67 I HA 0.304 4.502 4.170 0.048 0.000 0.289 67 I C 0.265 176.596 176.117 0.356 0.000 1.001 67 I CA -0.652 60.801 61.300 0.255 0.000 1.193 67 I CB 1.261 39.390 38.000 0.216 0.000 1.345 67 I HN 0.404 nan 8.210 nan 0.000 0.461 68 K N 8.159 128.750 120.400 0.319 0.000 2.347 68 K HA 0.492 4.841 4.320 0.048 0.000 0.262 68 K C -0.751 176.015 176.600 0.276 0.000 1.052 68 K CA -0.496 55.987 56.287 0.327 0.000 0.946 68 K CB 0.713 33.468 32.500 0.424 0.000 1.220 68 K HN 0.598 nan 8.250 nan 0.000 0.450 69 I N 6.831 127.589 120.570 0.312 0.000 2.308 69 I HA 0.104 4.302 4.170 0.048 0.000 0.293 69 I C 0.217 176.465 176.117 0.218 0.000 1.078 69 I CA -0.545 60.906 61.300 0.252 0.000 1.292 69 I CB 0.457 38.633 38.000 0.294 0.000 1.423 69 I HN 0.433 nan 8.210 nan 0.000 0.493 70 L N 6.902 128.235 121.223 0.184 0.000 2.439 70 L HA 0.262 4.630 4.340 0.048 0.000 0.269 70 L C 0.550 177.512 176.870 0.153 0.000 1.179 70 L CA -0.314 54.629 54.840 0.172 0.000 0.828 70 L CB 0.227 42.380 42.059 0.157 0.000 1.106 70 L HN 0.563 nan 8.230 nan 0.000 0.467 71 K N 2.028 122.524 120.400 0.160 0.000 2.109 71 K HA 0.364 4.713 4.320 0.048 0.000 0.243 71 K C -2.266 174.411 176.600 0.128 0.000 1.006 71 K CA -1.710 54.660 56.287 0.138 0.000 0.917 71 K CB 0.284 32.868 32.500 0.141 0.000 1.081 71 K HN 0.302 nan 8.250 nan 0.000 0.468 72 P HA -0.114 nan 4.420 nan 0.000 0.255 72 P C -1.107 176.255 177.300 0.104 0.000 1.161 72 P CA 0.302 63.456 63.100 0.091 0.000 0.768 72 P CB 0.336 32.081 31.700 0.074 0.000 0.746 73 V N 4.278 124.247 119.914 0.093 0.000 3.078 73 V HA 0.432 4.581 4.120 0.048 0.000 0.311 73 V C -0.810 175.327 176.094 0.072 0.000 1.138 73 V CA -1.073 61.276 62.300 0.081 0.000 1.007 73 V CB 2.434 34.297 31.823 0.066 0.000 1.045 73 V HN 0.166 nan 8.190 nan 0.000 0.432 74 K N 3.142 123.579 120.400 0.063 0.000 2.298 74 K HA 0.201 4.549 4.320 0.048 0.000 0.280 74 K C 0.923 177.569 176.600 0.076 0.000 1.032 74 K CA -0.016 56.311 56.287 0.066 0.000 0.958 74 K CB 1.023 33.561 32.500 0.063 0.000 0.978 74 K HN 0.772 nan 8.250 nan 0.000 0.472 75 K N 3.032 123.481 120.400 0.082 0.000 2.173 75 K HA -0.248 4.100 4.320 0.048 0.000 0.207 75 K C 1.606 178.268 176.600 0.103 0.000 1.046 75 K CA 1.772 58.116 56.287 0.094 0.000 0.929 75 K CB 0.128 32.681 32.500 0.088 0.000 0.720 75 K HN 0.434 nan 8.250 nan 0.000 0.453 76 K N 0.926 121.393 120.400 0.111 0.000 2.025 76 K HA -0.185 4.164 4.320 0.048 0.000 0.207 76 K C 2.183 178.895 176.600 0.187 0.000 1.049 76 K CA 1.648 58.040 56.287 0.176 0.000 0.933 76 K CB -0.058 32.541 32.500 0.165 0.000 0.714 76 K HN 0.057 nan 8.250 nan 0.000 0.438 77 K N 0.859 121.322 120.400 0.104 0.000 2.097 77 K HA -0.130 4.219 4.320 0.048 0.000 0.206 77 K C 2.082 178.684 176.600 0.003 0.000 1.049 77 K CA 1.339 57.647 56.287 0.035 0.000 0.933 77 K CB -0.097 32.401 32.500 -0.002 0.000 0.717 77 K HN 0.254 nan 8.250 nan 0.000 0.442 78 I N 0.598 121.190 120.570 0.037 0.000 2.439 78 I HA -0.196 4.002 4.170 0.048 0.000 0.251 78 I C 1.450 177.575 176.117 0.014 0.000 1.139 78 I CA 1.180 62.499 61.300 0.032 0.000 1.438 78 I CB 0.121 38.163 38.000 0.069 0.000 1.085 78 I HN 0.122 nan 8.210 nan 0.000 0.427 79 K N 0.143 120.572 120.400 0.048 0.000 2.366 79 K HA -0.093 4.255 4.320 0.048 0.000 0.198 79 K C 2.097 178.708 176.600 0.018 0.000 1.044 79 K CA 0.341 56.662 56.287 0.057 0.000 0.973 79 K CB 0.069 32.654 32.500 0.142 0.000 0.767 79 K HN 0.304 nan 8.250 nan 0.000 0.475 80 R N 1.347 121.772 120.500 -0.125 0.000 2.066 80 R HA -0.097 4.272 4.340 0.048 0.000 0.224 80 R C 2.071 178.246 176.300 -0.210 0.000 1.122 80 R CA 1.235 57.050 56.100 -0.476 0.000 0.974 80 R CB 0.137 30.042 30.300 -0.658 0.000 0.871 80 R HN 0.149 nan 8.270 nan 0.000 0.435 81 E N 0.432 120.571 120.200 -0.103 0.000 2.072 81 E HA -0.176 4.202 4.350 0.048 0.000 0.191 81 E C 1.908 178.502 176.600 -0.011 0.000 0.985 81 E CA 1.274 57.664 56.400 -0.017 0.000 0.801 81 E CB -0.015 29.708 29.700 0.038 0.000 0.750 81 E HN 0.371 nan 8.360 nan 0.000 0.452 82 I N 0.601 121.150 120.570 -0.036 0.000 2.202 82 I HA -0.224 3.974 4.170 0.048 0.000 0.242 82 I C 2.552 178.632 176.117 -0.062 0.000 1.091 82 I CA 0.978 62.241 61.300 -0.061 0.000 1.368 82 I CB -0.246 37.694 38.000 -0.100 0.000 1.058 82 I HN 0.037 nan 8.210 nan 0.000 0.410 83 K N 1.652 122.031 120.400 -0.034 0.000 2.103 83 K HA -0.136 4.213 4.320 0.048 0.000 0.207 83 K C 1.817 178.402 176.600 -0.024 0.000 1.048 83 K CA 1.684 57.976 56.287 0.008 0.000 0.930 83 K CB -0.402 32.175 32.500 0.128 0.000 0.716 83 K HN 0.291 nan 8.250 nan 0.000 0.444 84 I N -0.059 120.459 120.570 -0.088 0.000 2.233 84 I HA -0.259 3.939 4.170 0.048 0.000 0.243 84 I C 2.108 178.069 176.117 -0.260 0.000 1.093 84 I CA 0.900 62.057 61.300 -0.238 0.000 1.380 84 I CB -0.237 37.601 38.000 -0.270 0.000 1.067 84 I HN 0.097 nan 8.210 nan 0.000 0.413 85 L N 0.292 121.397 121.223 -0.196 0.000 1.990 85 L HA -0.310 4.059 4.340 0.048 0.000 0.213 85 L C 2.755 179.531 176.870 -0.158 0.000 1.072 85 L CA 1.760 56.476 54.840 -0.206 0.000 0.755 85 L CB -0.690 41.344 42.059 -0.042 0.000 0.889 85 L HN 0.328 nan 8.230 nan 0.000 0.432 86 Q N -0.562 119.176 119.800 -0.105 0.000 2.096 86 Q HA -0.205 4.164 4.340 0.048 0.000 0.204 86 Q C 2.028 178.003 176.000 -0.041 0.000 0.982 86 Q CA 1.442 57.205 55.803 -0.067 0.000 0.850 86 Q CB -0.268 28.436 28.738 -0.056 0.000 0.901 86 Q HN 0.513 nan 8.270 nan 0.000 0.422 87 N N 0.324 118.986 118.700 -0.063 0.000 2.166 87 N HA -0.056 4.712 4.740 0.048 0.000 0.186 87 N C 0.859 176.400 175.510 0.052 0.000 1.019 87 N CA 0.864 53.920 53.050 0.011 0.000 0.856 87 N CB -0.067 38.355 38.487 -0.109 0.000 0.993 87 N HN 0.151 nan 8.380 nan 0.000 0.426 91 G N 0.849 109.367 108.800 -0.469 0.000 2.544 91 G HA2 0.470 4.459 3.960 0.048 0.000 0.242 91 G HA3 0.470 4.459 3.960 0.048 0.000 0.242 91 G C -2.396 172.158 174.900 -0.577 0.000 1.247 91 G CA -0.722 43.721 45.100 -1.095 0.000 0.840 91 G HN 0.052 nan 8.290 nan 0.000 0.578 92 P HA 0.021 nan 4.420 nan 0.000 0.260 92 P C 0.050 177.256 177.300 -0.157 0.000 1.185 92 P CA 0.136 63.082 63.100 -0.258 0.000 0.763 92 P CB 0.309 31.878 31.700 -0.219 0.000 0.776 93 N N 0.997 119.637 118.700 -0.099 0.000 2.714 93 N HA -0.158 4.611 4.740 0.048 0.000 0.250 93 N C -0.455 175.065 175.510 0.018 0.000 1.117 93 N CA 0.946 53.973 53.050 -0.039 0.000 0.719 93 N CB -1.140 37.316 38.487 -0.052 0.000 1.081 93 N HN 0.359 nan 8.380 nan 0.000 0.557 94 I N 0.863 121.433 120.570 -0.001 0.000 2.304 94 I HA 0.185 4.384 4.170 0.048 0.000 0.291 94 I C 1.193 177.351 176.117 0.067 0.000 1.018 94 I CA -0.891 60.451 61.300 0.070 0.000 1.260 94 I CB 1.092 39.063 38.000 -0.048 0.000 1.390 94 I HN -0.170 nan 8.210 nan 0.000 0.475 95 V N 8.577 128.589 119.914 0.164 0.000 2.752 95 V HA -0.105 4.044 4.120 0.048 0.000 0.306 95 V C 0.621 176.803 176.094 0.146 0.000 1.099 95 V CA 0.288 62.675 62.300 0.146 0.000 1.240 95 V CB 0.119 32.029 31.823 0.146 0.000 0.887 95 V HN 0.699 nan 8.190 nan 0.000 0.499 96 K N 6.309 126.798 120.400 0.150 0.000 2.201 96 K HA 0.452 4.801 4.320 0.048 0.000 0.278 96 K C -0.636 176.081 176.600 0.196 0.000 1.027 96 K CA -0.625 55.734 56.287 0.121 0.000 0.909 96 K CB 1.488 34.031 32.500 0.072 0.000 1.062 96 K HN 0.549 nan 8.250 nan 0.000 0.465 97 L N 4.893 126.171 121.223 0.091 0.000 2.260 97 L HA 0.152 4.520 4.340 0.048 0.000 0.289 97 L C 0.288 177.093 176.870 -0.109 0.000 1.057 97 L CA 0.257 55.048 54.840 -0.082 0.000 0.811 97 L CB 0.358 42.329 42.059 -0.147 0.000 1.184 97 L HN 0.747 nan 8.230 nan 0.000 0.429 98 L N 2.962 124.096 121.223 -0.148 0.000 2.145 98 L HA 0.270 4.638 4.340 0.048 0.000 0.201 98 L C 0.410 177.214 176.870 -0.110 0.000 1.075 98 L CA 0.495 55.282 54.840 -0.089 0.000 0.773 98 L CB -0.046 41.981 42.059 -0.054 0.000 0.936 98 L HN 0.643 nan 8.230 nan 0.000 0.451 99 D N -1.684 118.583 120.400 -0.221 0.000 2.643 99 D HA 0.529 5.198 4.640 0.048 0.000 0.283 99 D C -1.374 174.804 176.300 -0.203 0.000 1.242 99 D CA -0.402 53.505 54.000 -0.154 0.000 0.863 99 D CB 2.890 43.641 40.800 -0.082 0.000 1.382 99 D HN -0.192 nan 8.370 nan 0.000 0.444 100 I N 1.458 121.978 120.570 -0.084 0.000 2.534 100 I HA 0.349 4.547 4.170 0.048 0.000 0.286 100 I C -0.303 175.946 176.117 0.221 0.000 1.094 100 I CA -0.833 60.446 61.300 -0.036 0.000 1.055 100 I CB 1.918 39.806 38.000 -0.187 0.000 1.225 100 I HN 0.155 nan 8.210 nan 0.000 0.435 101 V N 3.352 123.449 119.914 0.306 0.000 3.141 101 V HA 0.801 4.949 4.120 0.048 0.000 0.312 101 V C -0.777 175.499 176.094 0.305 0.000 1.157 101 V CA -0.827 61.705 62.300 0.387 0.000 1.041 101 V CB 2.254 34.218 31.823 0.237 0.000 1.071 101 V HN 0.916 nan 8.190 nan 0.000 0.441 102 R N -0.040 120.479 120.500 0.031 0.000 2.799 102 R HA 0.657 5.026 4.340 0.048 0.000 0.270 102 R C -1.729 174.493 176.300 -0.130 0.000 1.010 102 R CA -0.572 55.422 56.100 -0.176 0.000 0.916 102 R CB 2.026 31.904 30.300 -0.703 0.000 1.228 102 R HN 0.763 nan 8.270 nan 0.000 0.469 103 D N 0.937 121.277 120.400 -0.100 0.000 2.313 103 D HA 0.033 4.701 4.640 0.048 0.000 0.239 103 D C 1.041 177.294 176.300 -0.079 0.000 1.142 103 D CA -0.247 53.722 54.000 -0.051 0.000 0.847 103 D CB 1.705 42.501 40.800 -0.006 0.000 1.082 103 D HN 0.627 nan 8.370 nan 0.000 0.480 104 Q N 3.127 122.888 119.800 -0.067 0.000 2.062 104 Q HA -0.361 4.008 4.340 0.048 0.000 0.209 104 Q C 1.078 177.067 176.000 -0.019 0.000 0.996 104 Q CA 1.779 57.542 55.803 -0.067 0.000 0.859 104 Q CB -0.132 28.587 28.738 -0.032 0.000 0.920 104 Q HN 0.775 nan 8.270 nan 0.000 0.415 105 H N -0.287 118.745 119.070 -0.064 0.000 2.267 105 H HA -0.094 4.491 4.556 0.048 0.000 0.297 105 H C 2.186 177.487 175.328 -0.044 0.000 1.080 105 H CA 2.560 58.580 56.048 -0.047 0.000 1.278 105 H CB -0.240 29.503 29.762 -0.033 0.000 1.365 105 H HN 0.410 nan 8.280 nan 0.000 0.489 106 S N -1.279 114.377 115.700 -0.074 0.000 2.503 106 S HA 0.118 4.616 4.470 0.048 0.000 0.217 106 S C 0.860 175.402 174.600 -0.096 0.000 0.999 106 S CA 0.342 58.471 58.200 -0.119 0.000 0.914 106 S CB 0.442 63.627 63.200 -0.025 0.000 0.782 106 S HN 0.418 nan 8.310 nan 0.000 0.520 107 K N 0.305 120.643 120.400 -0.103 0.000 3.512 107 K HA -0.109 4.240 4.320 0.048 0.000 0.309 107 K C -0.377 176.165 176.600 -0.098 0.000 1.350 107 K CA 1.059 57.261 56.287 -0.143 0.000 0.960 107 K CB -2.941 29.484 32.500 -0.125 0.000 1.290 107 K HN 0.566 nan 8.250 nan 0.000 0.454 108 T N 3.898 118.427 114.554 -0.042 0.000 2.831 108 T HA 0.114 4.493 4.350 0.048 0.000 0.291 108 T C -1.903 172.811 174.700 0.024 0.000 0.981 108 T CA -0.247 61.861 62.100 0.012 0.000 1.174 108 T CB 0.861 69.749 68.868 0.033 0.000 0.929 108 T HN 0.109 nan 8.240 nan 0.000 0.532 109 P HA 0.483 nan 4.420 nan 0.000 0.287 109 P C -1.123 176.273 177.300 0.161 0.000 1.270 109 P CA -0.793 62.408 63.100 0.169 0.000 0.844 109 P CB 1.351 33.228 31.700 0.295 0.000 1.068 110 S N 1.093 116.892 115.700 0.166 0.000 2.571 110 S HA 0.479 4.978 4.470 0.048 0.000 0.284 110 S C -0.376 174.258 174.600 0.056 0.000 1.128 110 S CA -0.600 57.673 58.200 0.123 0.000 0.970 110 S CB 0.729 63.990 63.200 0.101 0.000 1.039 110 S HN 0.282 nan 8.310 nan 0.000 0.485 111 L N 3.760 124.990 121.223 0.011 0.000 2.282 111 L HA 0.537 4.905 4.340 0.048 0.000 0.288 111 L C -0.752 175.909 176.870 -0.348 0.000 1.033 111 L CA -0.802 53.896 54.840 -0.236 0.000 0.807 111 L CB 0.843 42.720 42.059 -0.304 0.000 1.209 111 L HN 0.454 nan 8.230 nan 0.000 0.423 112 I N 3.690 123.967 120.570 -0.487 0.000 2.312 112 I HA 0.353 4.552 4.170 0.048 0.000 0.290 112 I C -0.105 175.743 176.117 -0.448 0.000 1.008 112 I CA -0.086 60.954 61.300 -0.433 0.000 1.226 112 I CB 0.500 38.066 38.000 -0.723 0.000 1.371 112 I HN 0.337 nan 8.210 nan 0.000 0.468 113 F N 3.538 123.468 119.950 -0.033 0.000 2.572 113 F HA 0.408 4.963 4.527 0.048 0.000 0.342 113 F C 0.957 176.784 175.800 0.045 0.000 1.064 113 F CA -0.954 57.055 58.000 0.014 0.000 1.008 113 F CB 0.790 39.819 39.000 0.048 0.000 1.303 113 F HN 0.444 nan 8.300 nan 0.000 0.492 114 E N -0.101 120.271 120.200 0.286 0.000 2.392 114 E HA 0.092 4.471 4.350 0.048 0.000 0.259 114 E C -1.525 175.212 176.600 0.228 0.000 1.108 114 E CA -0.501 56.026 56.400 0.211 0.000 0.916 114 E CB 0.657 30.452 29.700 0.158 0.000 0.989 114 E HN 0.577 nan 8.360 nan 0.000 0.432 115 Y N 1.720 122.086 120.300 0.111 0.000 2.310 115 Y HA 0.395 4.974 4.550 0.049 0.000 0.326 115 Y C -1.070 174.877 175.900 0.077 0.000 1.151 115 Y CA -0.676 57.482 58.100 0.096 0.000 1.195 115 Y CB 1.137 39.653 38.460 0.092 0.000 1.210 115 Y HN 0.318 nan 8.280 nan 0.000 0.483 116 V N 6.853 126.368 119.914 -0.666 0.000 2.482 116 V HA 0.147 4.295 4.120 0.048 0.000 0.295 116 V C -0.347 175.313 176.094 -0.724 0.000 1.026 116 V CA -1.243 60.789 62.300 -0.447 0.000 0.856 116 V CB 1.567 33.262 31.823 -0.213 0.000 1.001 116 V HN 0.869 nan 8.190 nan 0.000 0.424 117 N N 4.093 122.561 118.700 -0.386 0.000 2.605 117 N HA 0.011 4.779 4.740 0.048 0.000 0.282 117 N C 0.006 175.459 175.510 -0.095 0.000 1.206 117 N CA -0.111 52.849 53.050 -0.150 0.000 1.074 117 N CB 0.182 38.763 38.487 0.156 0.000 1.434 117 N HN 0.762 nan 8.380 nan 0.000 0.506 118 N N 1.107 119.714 118.700 -0.155 0.000 2.513 118 N HA 0.148 4.916 4.740 0.048 0.000 0.274 118 N C -1.221 174.264 175.510 -0.041 0.000 1.189 118 N CA 0.172 53.169 53.050 -0.089 0.000 0.975 118 N CB 1.006 39.425 38.487 -0.113 0.000 1.157 118 N HN 0.084 nan 8.380 nan 0.000 0.465 119 T N 1.622 116.157 114.554 -0.031 0.000 2.786 119 T HA 0.139 4.518 4.350 0.048 0.000 0.283 119 T C -1.003 173.656 174.700 -0.069 0.000 0.992 119 T CA -0.475 61.607 62.100 -0.030 0.000 0.954 119 T CB 0.728 69.599 68.868 0.004 0.000 0.934 119 T HN 0.530 nan 8.240 nan 0.000 0.440 120 D N 2.037 122.369 120.400 -0.114 0.000 2.581 120 D HA -0.043 4.625 4.640 0.048 0.000 0.238 120 D C 1.277 177.400 176.300 -0.295 0.000 1.145 120 D CA -0.055 53.816 54.000 -0.216 0.000 0.866 120 D CB 0.249 40.883 40.800 -0.278 0.000 1.151 120 D HN 0.534 nan 8.370 nan 0.000 0.500 121 F N 3.702 123.412 119.950 -0.400 0.000 2.154 121 F HA -0.180 4.377 4.527 0.050 0.000 0.301 121 F C 1.811 177.279 175.800 -0.553 0.000 1.087 121 F CA 0.803 58.372 58.000 -0.719 0.000 1.274 121 F CB -0.436 37.778 39.000 -1.310 0.000 1.009 121 F HN 0.196 nan 8.300 nan 0.000 0.485 122 K N 1.138 120.793 120.400 -1.241 0.000 2.113 122 K HA -0.108 4.241 4.320 0.048 0.000 0.208 122 K C 2.198 178.587 176.600 -0.352 0.000 1.047 122 K CA 1.687 57.494 56.287 -0.800 0.000 0.928 122 K CB -0.754 31.264 32.500 -0.804 0.000 0.716 122 K HN 0.419 nan 8.250 nan 0.000 0.446 123 V N 0.557 120.298 119.914 -0.289 0.000 2.672 123 V HA -0.097 4.051 4.120 0.048 0.000 0.242 123 V C 2.135 178.191 176.094 -0.064 0.000 1.059 123 V CA 0.448 62.663 62.300 -0.141 0.000 1.081 123 V CB -0.263 31.486 31.823 -0.123 0.000 0.752 123 V HN 0.087 nan 8.190 nan 0.000 0.472 124 L N -0.135 121.052 121.223 -0.060 0.000 1.976 124 L HA -0.148 4.221 4.340 0.048 0.000 0.209 124 L C 2.441 179.388 176.870 0.129 0.000 1.071 124 L CA 2.315 57.162 54.840 0.011 0.000 0.746 124 L CB -0.998 41.070 42.059 0.016 0.000 0.890 124 L HN 0.306 nan 8.230 nan 0.000 0.432 125 Y N 0.253 120.523 120.300 -0.050 0.000 2.139 125 Y HA -0.188 4.391 4.550 0.050 0.000 0.282 125 Y C -0.115 175.782 175.900 -0.006 0.000 1.179 125 Y CA 1.588 59.678 58.100 -0.016 0.000 1.161 125 Y CB -2.643 35.846 38.460 0.048 0.000 0.970 125 Y HN 0.332 nan 8.280 nan 0.000 0.511 126 P HA -0.106 nan 4.420 nan 0.000 0.221 126 P C 1.425 178.776 177.300 0.085 0.000 1.145 126 P CA 2.288 65.449 63.100 0.102 0.000 0.795 126 P CB -0.225 31.510 31.700 0.058 0.000 0.775 127 T N -4.755 109.841 114.554 0.069 0.000 3.065 127 T HA 0.138 4.516 4.350 0.048 0.000 0.252 127 T C 0.710 175.460 174.700 0.084 0.000 1.099 127 T CA -0.091 62.050 62.100 0.068 0.000 1.063 127 T CB -0.731 68.173 68.868 0.061 0.000 0.948 127 T HN -0.069 nan 8.240 nan 0.000 0.506 128 L N 3.775 125.032 121.223 0.057 0.000 2.499 128 L HA 0.247 4.615 4.340 0.048 0.000 0.273 128 L C 1.286 178.223 176.870 0.112 0.000 1.195 128 L CA -0.430 54.452 54.840 0.070 0.000 0.882 128 L CB 0.363 42.426 42.059 0.007 0.000 1.133 128 L HN 0.379 nan 8.230 nan 0.000 0.483 129 T N -2.024 112.615 114.554 0.142 0.000 2.788 129 T HA 0.056 4.434 4.350 0.048 0.000 0.280 129 T C 0.794 175.551 174.700 0.095 0.000 0.984 129 T CA -0.541 61.647 62.100 0.146 0.000 0.972 129 T CB 1.263 70.221 68.868 0.151 0.000 1.039 129 T HN 0.654 nan 8.240 nan 0.000 0.530 130 D N -0.656 119.794 120.400 0.082 0.000 2.106 130 D HA -0.223 4.446 4.640 0.048 0.000 0.191 130 D C 1.635 177.948 176.300 0.022 0.000 0.997 130 D CA 1.668 55.676 54.000 0.013 0.000 0.834 130 D CB -0.516 40.293 40.800 0.015 0.000 0.956 130 D HN 0.662 nan 8.370 nan 0.000 0.448 131 Y N 0.994 121.266 120.300 -0.047 0.000 2.224 131 Y HA -0.137 4.442 4.550 0.047 0.000 0.289 131 Y C 1.795 177.685 175.900 -0.016 0.000 1.146 131 Y CA 1.775 59.833 58.100 -0.070 0.000 1.182 131 Y CB -0.265 38.145 38.460 -0.085 0.000 0.983 131 Y HN -0.008 nan 8.280 nan 0.000 0.524 132 D N 0.151 120.558 120.400 0.011 0.000 2.117 132 D HA -0.210 4.458 4.640 0.048 0.000 0.197 132 D C 2.311 178.640 176.300 0.049 0.000 0.987 132 D CA 1.882 55.898 54.000 0.026 0.000 0.829 132 D CB -0.361 40.567 40.800 0.213 0.000 0.961 132 D HN 0.427 nan 8.370 nan 0.000 0.460 133 I N 0.889 121.489 120.570 0.049 0.000 2.179 133 I HA -0.258 3.941 4.170 0.048 0.000 0.242 133 I C 2.573 178.765 176.117 0.126 0.000 1.088 133 I CA 1.114 62.464 61.300 0.083 0.000 1.357 133 I CB -0.136 37.893 38.000 0.048 0.000 1.051 133 I HN -0.078 nan 8.210 nan 0.000 0.409 134 R N -0.300 120.192 120.500 -0.014 0.000 2.081 134 R HA -0.230 4.139 4.340 0.048 0.000 0.235 134 R C 2.417 178.733 176.300 0.027 0.000 1.131 134 R CA 1.909 57.977 56.100 -0.054 0.000 0.960 134 R CB -0.801 29.191 30.300 -0.513 0.000 0.856 134 R HN 0.357 nan 8.270 nan 0.000 0.436 135 Y N 0.760 120.814 120.300 -0.411 0.000 2.097 135 Y HA -0.303 4.277 4.550 0.050 0.000 0.282 135 Y C 1.967 177.746 175.900 -0.203 0.000 1.152 135 Y CA 1.487 59.324 58.100 -0.438 0.000 1.136 135 Y CB -0.544 37.478 38.460 -0.730 0.000 0.975 135 Y HN -0.037 nan 8.280 nan 0.000 0.498 136 Y N -0.178 120.042 120.300 -0.134 0.000 2.242 136 Y HA -0.228 4.350 4.550 0.047 0.000 0.291 136 Y C 2.519 178.321 175.900 -0.163 0.000 1.137 136 Y CA 1.042 59.015 58.100 -0.212 0.000 1.181 136 Y CB -0.650 37.770 38.460 -0.067 0.000 0.989 136 Y HN 0.157 nan 8.280 nan 0.000 0.527 137 I N -1.175 119.470 120.570 0.124 0.000 2.226 137 I HA -0.350 3.848 4.170 0.048 0.000 0.245 137 I C 2.216 178.290 176.117 -0.073 0.000 1.100 137 I CA 1.551 62.917 61.300 0.110 0.000 1.374 137 I CB -1.463 36.729 38.000 0.320 0.000 1.057 137 I HN 0.229 nan 8.210 nan 0.000 0.413 138 Y N 2.351 122.473 120.300 -0.296 0.000 2.128 138 Y HA -0.263 4.298 4.550 0.019 0.000 0.284 138 Y C 2.618 178.261 175.900 -0.428 0.000 1.154 138 Y CA 1.840 59.577 58.100 -0.606 0.000 1.149 138 Y CB -0.116 38.014 38.460 -0.550 0.000 0.976 138 Y HN 0.171 nan 8.280 nan 0.000 0.505 139 E N -0.178 119.823 120.200 -0.331 0.000 2.077 139 E HA -0.208 4.170 4.350 0.048 0.000 0.193 139 E C 2.209 178.652 176.600 -0.261 0.000 0.989 139 E CA 1.259 57.465 56.400 -0.325 0.000 0.800 139 E CB -0.761 28.754 29.700 -0.308 0.000 0.746 139 E HN 0.471 nan 8.360 nan 0.000 0.452 140 L N 0.749 121.850 121.223 -0.204 0.000 2.141 140 L HA -0.089 4.279 4.340 0.048 0.000 0.209 140 L C 2.162 178.902 176.870 -0.217 0.000 1.094 140 L CA 1.266 56.002 54.840 -0.173 0.000 0.763 140 L CB -0.500 41.480 42.059 -0.131 0.000 0.908 140 L HN 0.057 nan 8.230 nan 0.000 0.437 141 L N -0.835 120.210 121.223 -0.296 0.000 2.141 141 L HA -0.200 4.168 4.340 0.048 0.000 0.209 141 L C 2.530 179.203 176.870 -0.328 0.000 1.094 141 L CA 1.186 55.836 54.840 -0.317 0.000 0.763 141 L CB -0.446 41.353 42.059 -0.434 0.000 0.908 141 L HN 0.246 nan 8.230 nan 0.000 0.437 142 K N -0.084 120.075 120.400 -0.402 0.000 2.097 142 K HA -0.154 4.195 4.320 0.048 0.000 0.206 142 K C 2.193 178.699 176.600 -0.157 0.000 1.049 142 K CA 1.355 57.454 56.287 -0.312 0.000 0.933 142 K CB -0.206 32.096 32.500 -0.329 0.000 0.717 142 K HN 0.294 nan 8.250 nan 0.000 0.442 143 A N 1.177 123.917 122.820 -0.133 0.000 1.929 143 A HA -0.084 4.265 4.320 0.048 0.000 0.216 143 A C 2.073 179.645 177.584 -0.020 0.000 1.176 143 A CA 1.048 53.077 52.037 -0.015 0.000 0.628 143 A CB -0.468 18.540 19.000 0.013 0.000 0.816 143 A HN 0.130 nan 8.150 nan 0.000 0.444 144 L N -0.679 120.443 121.223 -0.168 0.000 2.027 144 L HA -0.176 4.192 4.340 0.048 0.000 0.206 144 L C 2.425 178.967 176.870 -0.547 0.000 1.074 144 L CA 1.851 56.454 54.840 -0.396 0.000 0.745 144 L CB -0.595 41.246 42.059 -0.363 0.000 0.898 144 L HN 0.478 nan 8.230 nan 0.000 0.433 145 D N -0.765 119.483 120.400 -0.253 0.000 2.144 145 D HA -0.281 4.387 4.640 0.048 0.000 0.199 145 D C 2.083 178.302 176.300 -0.136 0.000 0.984 145 D CA 1.147 55.084 54.000 -0.104 0.000 0.834 145 D CB -0.058 40.725 40.800 -0.027 0.000 0.955 145 D HN 0.278 nan 8.370 nan 0.000 0.465 146 Y N 0.960 121.141 120.300 -0.198 0.000 2.114 146 Y HA -0.247 4.327 4.550 0.041 0.000 0.284 146 Y C 2.599 178.381 175.900 -0.198 0.000 1.143 146 Y CA 2.021 60.008 58.100 -0.188 0.000 1.135 146 Y CB -0.920 37.453 38.460 -0.145 0.000 0.980 146 Y HN 0.374 nan 8.280 nan 0.000 0.499 147 C N -0.429 118.697 119.300 -0.290 0.000 2.440 147 C HA -0.130 4.359 4.460 0.048 0.000 0.278 147 C C 2.433 177.305 174.990 -0.198 0.000 1.295 147 C CA 1.365 60.215 59.018 -0.279 0.000 1.738 147 C CB -1.870 25.921 27.740 0.084 0.000 1.987 147 C HN 0.648 nan 8.230 nan 0.000 0.492 148 H N 1.983 120.889 119.070 -0.273 0.000 2.387 148 H HA -0.108 4.472 4.556 0.040 0.000 0.299 148 H C 2.635 177.406 175.328 -0.929 0.000 1.090 148 H CA 1.594 57.312 56.048 -0.549 0.000 1.332 148 H CB -0.002 29.501 29.762 -0.430 0.000 1.386 148 H HN 0.737 nan 8.280 nan 0.000 0.516 149 S N 0.491 115.590 115.700 -1.001 0.000 2.507 149 S HA -0.096 4.403 4.470 0.048 0.000 0.235 149 S C 1.552 175.675 174.600 -0.795 0.000 0.988 149 S CA 0.659 57.919 58.200 -1.568 0.000 0.944 149 S CB 0.172 62.700 63.200 -1.119 0.000 0.762 149 S HN 0.301 nan 8.310 nan 0.000 0.526 150 Q N 0.653 120.109 119.800 -0.573 0.000 2.204 150 Q HA 0.327 4.695 4.340 0.048 0.000 0.209 150 Q C 1.123 177.120 176.000 -0.005 0.000 0.861 150 Q CA 0.436 56.048 55.803 -0.319 0.000 0.971 150 Q CB 0.064 28.566 28.738 -0.394 0.000 1.095 150 Q HN 0.741 nan 8.270 nan 0.000 0.486 151 G N 1.350 110.164 108.800 0.023 0.000 2.198 151 G HA2 -0.270 3.719 3.960 0.048 0.000 0.260 151 G HA3 -0.270 3.719 3.960 0.048 0.000 0.260 151 G C 0.068 175.198 174.900 0.383 0.000 1.025 151 G CA 0.237 45.543 45.100 0.343 0.000 0.769 151 G HN 0.360 nan 8.290 nan 0.000 0.507 152 I N -0.272 120.484 120.570 0.308 0.000 2.545 152 I HA 0.549 4.748 4.170 0.048 0.000 0.292 152 I C 0.407 176.784 176.117 0.433 0.000 1.040 152 I CA -0.996 60.421 61.300 0.195 0.000 1.068 152 I CB 1.903 39.860 38.000 -0.070 0.000 1.251 152 I HN -0.007 nan 8.210 nan 0.000 0.424 153 M N 4.381 124.150 119.600 0.282 0.000 2.268 153 M HA 0.302 4.811 4.480 0.048 0.000 0.344 153 M C 0.947 177.403 176.300 0.260 0.000 1.106 153 M CA -0.593 54.886 55.300 0.299 0.000 1.010 153 M CB 1.883 34.517 32.600 0.057 0.000 1.649 153 M HN 0.615 nan 8.290 nan 0.000 0.443 154 H N 3.911 123.089 119.070 0.181 0.000 2.343 154 H HA 0.078 4.663 4.556 0.049 0.000 0.303 154 H C 0.363 175.644 175.328 -0.078 0.000 1.068 154 H CA 1.837 57.853 56.048 -0.053 0.000 1.359 154 H CB 0.542 30.104 29.762 -0.332 0.000 1.402 154 H HN 0.735 nan 8.280 nan 0.000 0.515 155 R N 0.121 120.667 120.500 0.076 0.000 3.951 155 R HA -0.185 4.183 4.340 0.048 0.000 0.352 155 R C -0.718 175.583 176.300 0.002 0.000 1.178 155 R CA 1.028 57.133 56.100 0.010 0.000 0.949 155 R CB -1.785 28.506 30.300 -0.014 0.000 1.452 155 R HN 0.378 nan 8.270 nan 0.000 0.540 156 D N -0.223 120.252 120.400 0.125 0.000 3.671 156 D HA 0.119 4.787 4.640 0.048 0.000 0.291 156 D C -0.863 175.506 176.300 0.115 0.000 1.373 156 D CA -0.177 53.872 54.000 0.082 0.000 0.753 156 D CB 0.693 41.455 40.800 -0.064 0.000 1.338 156 D HN -0.018 nan 8.370 nan 0.000 0.690 157 V N 2.677 122.598 119.914 0.013 0.000 2.470 157 V HA 0.416 4.565 4.120 0.048 0.000 0.276 157 V C 0.349 176.214 176.094 -0.383 0.000 1.040 157 V CA 0.467 62.622 62.300 -0.241 0.000 1.008 157 V CB 0.788 32.495 31.823 -0.192 0.000 0.990 157 V HN 0.375 nan 8.190 nan 0.000 0.477 158 K N 3.895 123.982 120.400 -0.521 0.000 2.642 158 K HA 0.455 4.803 4.320 0.048 0.000 0.290 158 K C -2.962 173.317 176.600 -0.535 0.000 1.006 158 K CA -1.530 54.213 56.287 -0.908 0.000 0.869 158 K CB 1.311 33.186 32.500 -1.043 0.000 1.499 158 K HN 0.069 nan 8.250 nan 0.000 0.403 159 P HA -0.203 nan 4.420 nan 0.000 0.216 159 P C 0.478 177.505 177.300 -0.455 0.000 1.157 159 P CA 1.708 64.428 63.100 -0.634 0.000 0.880 159 P CB -0.146 30.651 31.700 -1.504 0.000 0.791 160 H N -1.678 117.111 119.070 -0.468 0.000 2.460 160 H HA -0.084 4.500 4.556 0.047 0.000 0.297 160 H C 1.064 176.301 175.328 -0.152 0.000 1.103 160 H CA 1.265 57.221 56.048 -0.154 0.000 1.292 160 H CB -1.034 28.688 29.762 -0.066 0.000 1.376 160 H HN 0.186 nan 8.280 nan 0.000 0.531 161 N N 0.117 118.763 118.700 -0.090 0.000 2.235 161 N HA 0.087 4.856 4.740 0.048 0.000 0.209 161 N C -0.766 174.631 175.510 -0.189 0.000 1.122 161 N CA 0.119 53.084 53.050 -0.142 0.000 0.845 161 N CB 1.237 39.625 38.487 -0.165 0.000 1.004 161 N HN 0.036 nan 8.380 nan 0.000 0.499 162 V N 2.306 122.119 119.914 -0.168 0.000 2.304 162 V HA 0.337 4.485 4.120 0.048 0.000 0.278 162 V C -0.111 175.920 176.094 -0.105 0.000 1.018 162 V CA -0.561 61.651 62.300 -0.147 0.000 0.814 162 V CB 1.373 33.111 31.823 -0.143 0.000 1.021 162 V HN 0.059 nan 8.190 nan 0.000 0.440 163 M N 5.928 125.469 119.600 -0.098 0.000 2.185 163 M HA 0.529 5.037 4.480 0.048 0.000 0.357 163 M C -0.503 175.746 176.300 -0.086 0.000 1.260 163 M CA 0.058 55.303 55.300 -0.091 0.000 1.124 163 M CB 0.895 33.433 32.600 -0.103 0.000 1.600 163 M HN 0.392 nan 8.290 nan 0.000 0.467 164 I N 2.255 122.771 120.570 -0.091 0.000 2.478 164 I HA 0.194 4.392 4.170 0.048 0.000 0.287 164 I C -0.263 175.839 176.117 -0.025 0.000 1.042 164 I CA -0.675 60.564 61.300 -0.103 0.000 1.067 164 I CB 2.256 40.082 38.000 -0.289 0.000 1.233 164 I HN 0.484 nan 8.210 nan 0.000 0.431 165 D N 5.264 125.692 120.400 0.046 0.000 2.500 165 D HA 0.059 4.728 4.640 0.048 0.000 0.219 165 D C 1.079 177.496 176.300 0.195 0.000 1.137 165 D CA -0.048 54.007 54.000 0.092 0.000 0.946 165 D CB 0.435 41.284 40.800 0.082 0.000 1.022 165 D HN 0.501 nan 8.370 nan 0.000 0.518 166 H N 2.751 121.869 119.070 0.080 0.000 2.353 166 H HA -0.191 4.392 4.556 0.046 0.000 0.298 166 H C 1.494 176.915 175.328 0.156 0.000 1.103 166 H CA 2.347 58.491 56.048 0.160 0.000 1.293 166 H CB 0.348 30.180 29.762 0.116 0.000 1.372 166 H HN 0.442 nan 8.280 nan 0.000 0.501 167 E N 0.533 120.790 120.200 0.095 0.000 2.048 167 E HA -0.158 4.221 4.350 0.048 0.000 0.202 167 E C 1.958 178.561 176.600 0.004 0.000 1.021 167 E CA 2.042 58.442 56.400 -0.000 0.000 0.825 167 E CB -0.538 29.189 29.700 0.045 0.000 0.756 167 E HN 0.620 nan 8.360 nan 0.000 0.454 168 L N -0.072 121.192 121.223 0.068 0.000 2.591 168 L HA 0.265 4.634 4.340 0.048 0.000 0.228 168 L C 0.334 177.281 176.870 0.128 0.000 1.133 168 L CA 0.174 55.060 54.840 0.076 0.000 0.880 168 L CB -0.282 41.829 42.059 0.086 0.000 1.033 168 L HN 0.133 nan 8.230 nan 0.000 0.450 169 R N 0.776 121.401 120.500 0.207 0.000 3.405 169 R HA -0.203 4.166 4.340 0.048 0.000 0.258 169 R C 0.227 176.798 176.300 0.451 0.000 1.030 169 R CA 0.684 57.023 56.100 0.397 0.000 0.691 169 R CB -1.600 28.767 30.300 0.112 0.000 1.093 169 R HN 0.335 nan 8.270 nan 0.000 0.448 170 K N 1.298 121.892 120.400 0.323 0.000 2.206 170 K HA 0.536 4.885 4.320 0.048 0.000 0.264 170 K C -0.733 175.982 176.600 0.192 0.000 0.967 170 K CA -0.670 55.751 56.287 0.224 0.000 0.844 170 K CB 1.104 33.685 32.500 0.134 0.000 1.099 170 K HN 0.189 nan 8.250 nan 0.000 0.441 171 L N 3.712 125.022 121.223 0.144 0.000 2.362 171 L HA 0.643 5.012 4.340 0.048 0.000 0.271 171 L C -1.304 175.576 176.870 0.017 0.000 1.002 171 L CA -0.758 54.121 54.840 0.065 0.000 0.818 171 L CB 1.539 43.649 42.059 0.084 0.000 1.298 171 L HN 0.680 nan 8.230 nan 0.000 0.420 172 R N 4.034 124.527 120.500 -0.011 0.000 2.621 172 R HA 0.449 4.817 4.340 0.048 0.000 0.284 172 R C -1.576 174.712 176.300 -0.020 0.000 0.998 172 R CA -0.846 55.255 56.100 0.001 0.000 0.895 172 R CB 2.083 32.388 30.300 0.008 0.000 1.195 172 R HN 0.548 nan 8.270 nan 0.000 0.450 173 L N 5.210 126.450 121.223 0.029 0.000 2.260 173 L HA 0.485 4.854 4.340 0.048 0.000 0.289 173 L C -0.007 176.909 176.870 0.076 0.000 1.057 173 L CA -0.107 54.710 54.840 -0.038 0.000 0.811 173 L CB 0.197 42.242 42.059 -0.024 0.000 1.184 173 L HN 0.676 nan 8.230 nan 0.000 0.429 174 I N 0.456 120.967 120.570 -0.099 0.000 3.449 174 I HA 0.634 4.833 4.170 0.048 0.000 0.294 174 I C -0.512 175.469 176.117 -0.228 0.000 1.163 174 I CA -0.915 60.334 61.300 -0.086 0.000 1.010 174 I CB 1.288 39.185 38.000 -0.172 0.000 1.307 174 I HN 0.586 nan 8.210 nan 0.000 0.518 175 D N 1.377 121.663 120.400 -0.190 0.000 3.133 175 D HA -0.192 4.476 4.640 0.048 0.000 0.239 175 D C -1.340 174.783 176.300 -0.296 0.000 1.136 175 D CA 0.958 54.857 54.000 -0.168 0.000 0.898 175 D CB -0.652 40.069 40.800 -0.131 0.000 0.959 175 D HN 0.583 nan 8.370 nan 0.000 0.415 176 W N 0.581 121.821 121.300 -0.101 0.000 3.221 176 W HA 0.455 5.140 4.660 0.042 0.000 0.436 176 W C 1.844 178.252 176.519 -0.186 0.000 0.913 176 W CA -0.161 57.066 57.345 -0.196 0.000 2.004 176 W CB 0.154 29.568 29.460 -0.078 0.000 1.007 176 W HN 0.395 nan 8.180 nan 0.000 0.838 177 G N -0.252 108.502 108.800 -0.077 0.000 2.920 177 G HA2 0.011 4.000 3.960 0.048 0.000 0.208 177 G HA3 0.011 4.000 3.960 0.048 0.000 0.208 177 G C 0.977 175.779 174.900 -0.164 0.000 1.159 177 G CA 0.428 45.468 45.100 -0.101 0.000 0.784 177 G HN 0.342 nan 8.290 nan 0.000 0.535 178 L N -0.488 120.621 121.223 -0.191 0.000 2.993 178 L HA 0.374 4.743 4.340 0.048 0.000 0.264 178 L C 1.539 178.337 176.870 -0.120 0.000 1.154 178 L CA -0.325 54.427 54.840 -0.147 0.000 0.972 178 L CB 0.201 42.177 42.059 -0.138 0.000 1.373 178 L HN 0.138 nan 8.230 nan 0.000 0.564 179 A N 1.036 123.766 122.820 -0.150 0.000 2.547 179 A HA 0.210 4.558 4.320 0.048 0.000 0.233 179 A C 0.185 177.745 177.584 -0.040 0.000 1.067 179 A CA 0.795 52.800 52.037 -0.053 0.000 0.763 179 A CB 0.279 19.361 19.000 0.137 0.000 1.007 179 A HN 0.230 nan 8.150 nan 0.000 0.506 180 E N -0.556 119.625 120.200 -0.031 0.000 2.413 180 E HA 0.505 4.883 4.350 0.048 0.000 0.277 180 E C -1.571 175.028 176.600 -0.001 0.000 0.958 180 E CA -0.418 56.001 56.400 0.032 0.000 0.779 180 E CB 1.377 31.120 29.700 0.072 0.000 1.278 180 E HN 0.434 nan 8.360 nan 0.000 0.456 181 F N 1.177 121.227 119.950 0.166 0.000 2.384 181 F HA 0.207 4.764 4.527 0.049 0.000 0.338 181 F C 0.408 176.216 175.800 0.014 0.000 1.103 181 F CA -0.394 57.681 58.000 0.124 0.000 1.157 181 F CB 0.456 39.563 39.000 0.178 0.000 1.167 181 F HN 0.296 nan 8.300 nan 0.000 0.529 182 Y N 3.925 124.223 120.300 -0.003 0.000 2.313 182 Y HA 0.334 4.917 4.550 0.054 0.000 0.332 182 Y C -0.657 175.113 175.900 -0.217 0.000 1.071 182 Y CA -0.628 57.406 58.100 -0.111 0.000 1.169 182 Y CB 0.170 38.431 38.460 -0.333 0.000 1.192 182 Y HN 0.436 nan 8.280 nan 0.000 0.487 183 H N 6.761 125.393 119.070 -0.729 0.000 2.744 183 H HA 0.276 4.861 4.556 0.050 0.000 0.339 183 H C -2.598 172.192 175.328 -0.898 0.000 1.004 183 H CA -2.153 53.509 56.048 -0.643 0.000 1.257 183 H CB 1.728 31.256 29.762 -0.390 0.000 1.552 183 H HN 0.530 nan 8.280 nan 0.000 0.522 184 P HA -0.010 nan 4.420 nan 0.000 0.261 184 P C 1.097 178.312 177.300 -0.140 0.000 1.183 184 P CA 1.336 64.306 63.100 -0.217 0.000 0.761 184 P CB 0.437 32.139 31.700 0.004 0.000 0.785 185 G N 2.131 110.897 108.800 -0.056 0.000 2.234 185 G HA2 -0.323 3.665 3.960 0.048 0.000 0.260 185 G HA3 -0.323 3.665 3.960 0.048 0.000 0.260 185 G C 0.381 175.198 174.900 -0.139 0.000 0.987 185 G CA 0.346 45.413 45.100 -0.056 0.000 0.625 185 G HN 0.708 nan 8.290 nan 0.000 0.532 186 K N 1.538 121.793 120.400 -0.242 0.000 2.436 186 K HA 0.336 4.684 4.320 0.048 0.000 0.275 186 K C 0.033 176.338 176.600 -0.491 0.000 0.999 186 K CA 0.268 56.306 56.287 -0.414 0.000 0.980 186 K CB 0.163 32.309 32.500 -0.590 0.000 0.919 186 K HN 0.406 nan 8.250 nan 0.000 0.484 187 E N 3.573 123.487 120.200 -0.476 0.000 2.109 187 E HA 0.137 4.515 4.350 0.048 0.000 0.278 187 E C -1.135 175.187 176.600 -0.465 0.000 0.954 187 E CA -0.558 55.629 56.400 -0.356 0.000 0.779 187 E CB 0.748 30.335 29.700 -0.188 0.000 1.093 187 E HN 0.406 nan 8.360 nan 0.000 0.401 188 Y N 1.019 121.151 120.300 -0.280 0.000 2.432 188 Y HA 0.142 4.722 4.550 0.049 0.000 0.322 188 Y C 0.991 176.851 175.900 -0.068 0.000 1.246 188 Y CA -0.992 56.978 58.100 -0.216 0.000 1.268 188 Y CB 0.655 38.870 38.460 -0.409 0.000 1.276 188 Y HN 0.417 nan 8.280 nan 0.000 0.499 189 N N 0.739 119.567 118.700 0.213 0.000 2.492 189 N HA 0.008 4.777 4.740 0.048 0.000 0.262 189 N C 0.479 176.167 175.510 0.297 0.000 1.202 189 N CA 0.179 53.343 53.050 0.189 0.000 0.926 189 N CB 1.465 40.046 38.487 0.157 0.000 1.078 189 N HN 0.653 nan 8.380 nan 0.000 0.454 190 V N 1.729 121.782 119.914 0.231 0.000 3.649 190 V HA 0.271 4.419 4.120 0.048 0.000 0.275 190 V C 0.840 176.993 176.094 0.098 0.000 1.281 190 V CA 0.331 62.761 62.300 0.216 0.000 1.143 190 V CB -0.443 31.467 31.823 0.144 0.000 0.892 190 V HN 0.467 nan 8.190 nan 0.000 0.441 191 R N 1.663 122.224 120.500 0.102 0.000 4.609 191 R HA 0.431 4.800 4.340 0.048 0.000 0.235 191 R C -0.075 176.266 176.300 0.070 0.000 1.836 191 R CA 0.197 56.337 56.100 0.068 0.000 1.564 191 R CB 0.290 30.631 30.300 0.069 0.000 1.382 191 R HN 0.667 nan 8.270 nan 0.000 0.776 192 V N -3.465 116.478 119.914 0.048 0.000 3.164 192 V HA 0.949 5.098 4.120 0.048 0.000 0.313 192 V C 0.295 176.397 176.094 0.013 0.000 1.188 192 V CA -0.883 61.439 62.300 0.037 0.000 1.058 192 V CB 1.446 33.293 31.823 0.040 0.000 1.110 192 V HN 0.449 nan 8.190 nan 0.000 0.453 193 A N 0.508 123.341 122.820 0.021 0.000 6.560 193 A HA 0.014 4.362 4.320 0.048 0.000 0.337 193 A C 0.215 177.843 177.584 0.074 0.000 1.915 193 A CA 0.519 52.584 52.037 0.048 0.000 0.634 193 A CB -2.311 16.724 19.000 0.058 0.000 1.742 193 A HN 2.053 nan 8.150 nan 0.000 0.412 194 S N -0.348 115.435 115.700 0.138 0.000 2.578 194 S HA 0.521 5.020 4.470 0.048 0.000 0.283 194 S C 1.367 176.047 174.600 0.133 0.000 1.195 194 S CA 0.089 58.379 58.200 0.151 0.000 1.050 194 S CB 1.607 64.947 63.200 0.232 0.000 1.012 194 S HN 0.919 nan 8.310 nan 0.000 0.511 195 R N 0.920 121.380 120.500 -0.067 0.000 2.136 195 R HA -0.235 4.133 4.340 0.048 0.000 0.242 195 R C 1.158 177.298 176.300 -0.267 0.000 1.131 195 R CA 2.209 58.154 56.100 -0.259 0.000 0.937 195 R CB -0.605 29.381 30.300 -0.522 0.000 0.863 195 R HN 0.784 nan 8.270 nan 0.000 0.435 196 Y N -1.233 119.062 120.300 -0.009 0.000 2.483 196 Y HA -0.130 4.447 4.550 0.046 0.000 0.291 196 Y C 1.166 176.734 175.900 -0.553 0.000 1.143 196 Y CA 0.774 58.701 58.100 -0.289 0.000 1.289 196 Y CB -0.025 38.144 38.460 -0.485 0.000 0.983 196 Y HN 0.108 nan 8.280 nan 0.000 0.556 197 F N -0.764 119.364 119.950 0.298 0.000 2.688 197 F HA 0.264 4.819 4.527 0.046 0.000 0.310 197 F C 0.523 176.491 175.800 0.280 0.000 1.098 197 F CA -0.972 57.218 58.000 0.317 0.000 1.228 197 F CB 0.068 39.192 39.000 0.207 0.000 1.042 197 F HN -0.352 nan 8.300 nan 0.000 0.557 198 K N 1.336 121.864 120.400 0.214 0.000 2.368 198 K HA 0.371 4.720 4.320 0.048 0.000 0.282 198 K C 0.793 177.294 176.600 -0.165 0.000 1.035 198 K CA -0.195 56.111 56.287 0.032 0.000 0.973 198 K CB 0.666 33.134 32.500 -0.053 0.000 0.957 198 K HN 0.227 nan 8.250 nan 0.000 0.474 199 G N 3.180 111.793 108.800 -0.312 0.000 2.537 199 G HA2 0.124 4.113 3.960 0.048 0.000 0.273 199 G HA3 0.124 4.113 3.960 0.048 0.000 0.273 199 G C -1.821 172.698 174.900 -0.635 0.000 1.189 199 G CA -1.431 43.179 45.100 -0.817 0.000 0.881 199 G HN 0.357 nan 8.290 nan 0.000 0.535 200 P HA -0.150 nan 4.420 nan 0.000 0.216 200 P C 1.898 179.155 177.300 -0.072 0.000 1.150 200 P CA 1.519 64.424 63.100 -0.326 0.000 0.843 200 P CB 0.211 31.739 31.700 -0.285 0.000 0.787 201 E N 0.254 120.401 120.200 -0.089 0.000 2.085 201 E HA -0.183 4.196 4.350 0.048 0.000 0.194 201 E C 1.943 178.492 176.600 -0.085 0.000 0.994 201 E CA 1.348 57.720 56.400 -0.046 0.000 0.801 201 E CB -1.422 28.160 29.700 -0.196 0.000 0.743 201 E HN 0.298 nan 8.360 nan 0.000 0.453 202 L N 0.371 121.487 121.223 -0.177 0.000 2.109 202 L HA -0.044 4.324 4.340 0.048 0.000 0.207 202 L C 2.814 179.642 176.870 -0.070 0.000 1.086 202 L CA 0.673 55.435 54.840 -0.130 0.000 0.760 202 L CB -0.441 41.501 42.059 -0.195 0.000 0.910 202 L HN 0.046 nan 8.230 nan 0.000 0.437 203 L N 0.057 121.222 121.223 -0.095 0.000 2.362 203 L HA -0.085 4.284 4.340 0.048 0.000 0.219 203 L C 1.728 178.585 176.870 -0.020 0.000 1.134 203 L CA 0.535 55.341 54.840 -0.055 0.000 0.807 203 L CB -0.286 41.717 42.059 -0.093 0.000 0.927 203 L HN 0.275 nan 8.230 nan 0.000 0.447 204 V N -4.882 115.020 119.914 -0.019 0.000 3.085 204 V HA 0.265 4.413 4.120 0.048 0.000 0.345 204 V C 0.028 176.109 176.094 -0.022 0.000 1.397 204 V CA -0.197 62.089 62.300 -0.024 0.000 1.165 204 V CB -0.142 31.659 31.823 -0.037 0.000 1.153 204 V HN 0.376 nan 8.190 nan 0.000 0.495 205 D N -0.337 120.063 120.400 -0.000 0.000 3.077 205 D HA -0.245 4.424 4.640 0.048 0.000 0.217 205 D C 0.295 176.609 176.300 0.023 0.000 1.162 205 D CA 1.356 55.368 54.000 0.020 0.000 0.943 205 D CB -1.416 39.393 40.800 0.016 0.000 1.122 205 D HN 0.645 nan 8.370 nan 0.000 0.413 206 L N 0.980 122.204 121.223 0.001 0.000 2.565 206 L HA 0.005 4.374 4.340 0.048 0.000 0.275 206 L C 1.308 178.233 176.870 0.092 0.000 1.137 206 L CA 0.335 55.166 54.840 -0.015 0.000 0.915 206 L CB 0.361 42.352 42.059 -0.114 0.000 1.232 206 L HN 0.101 nan 8.230 nan 0.000 0.473 207 Q N 1.589 121.422 119.800 0.056 0.000 2.331 207 Q HA -0.046 4.323 4.340 0.048 0.000 0.203 207 Q C -0.031 175.913 176.000 -0.093 0.000 0.944 207 Q CA 0.681 56.507 55.803 0.038 0.000 0.892 207 Q CB 0.281 29.014 28.738 -0.009 0.000 0.983 207 Q HN 0.774 nan 8.270 nan 0.000 0.482 208 D N 0.359 120.730 120.400 -0.048 0.000 2.896 208 D HA 0.003 4.672 4.640 0.048 0.000 0.240 208 D C -0.172 176.131 176.300 0.006 0.000 1.193 208 D CA -0.402 53.578 54.000 -0.033 0.000 0.983 208 D CB -0.689 40.117 40.800 0.010 0.000 1.074 208 D HN 0.138 nan 8.370 nan 0.000 0.496 209 Y N -0.128 120.183 120.300 0.019 0.000 0.000 209 Y HA 0.603 5.181 4.550 0.046 0.000 0.000 209 Y C 0.168 176.030 175.900 -0.064 0.000 0.000 209 Y CA -1.087 56.912 58.100 -0.167 0.000 0.000 209 Y CB 0.454 38.770 38.460 -0.240 0.000 0.000 209 Y HN 0.123 nan 8.280 nan 0.000 0.000 210 D N -3.041 117.438 120.400 0.130 0.000 3.236 210 D HA 0.161 4.829 4.640 0.048 0.000 0.325 210 D C 0.304 176.444 176.300 -0.266 0.000 1.352 210 D CA -0.682 53.179 54.000 -0.230 0.000 0.979 210 D CB -0.018 40.435 40.800 -0.579 0.000 1.410 210 D HN 0.333 nan 8.370 nan 0.000 0.588 211 Y N 0.498 120.605 120.300 -0.323 0.000 2.228 211 Y HA -0.171 4.412 4.550 0.055 0.000 0.285 211 Y C 2.677 178.391 175.900 -0.310 0.000 1.178 211 Y CA 1.769 59.541 58.100 -0.547 0.000 1.202 211 Y CB -1.178 36.709 38.460 -0.954 0.000 0.974 211 Y HN 0.425 nan 8.280 nan 0.000 0.527 212 S N -0.095 115.611 115.700 0.011 0.000 2.440 212 S HA -0.217 4.281 4.470 0.048 0.000 0.238 212 S C 1.946 176.619 174.600 0.122 0.000 1.010 212 S CA 1.207 59.470 58.200 0.105 0.000 0.972 212 S CB -0.887 62.421 63.200 0.180 0.000 0.774 212 S HN 0.436 nan 8.310 nan 0.000 0.501 213 L N 2.415 123.667 121.223 0.049 0.000 2.083 213 L HA -0.051 4.318 4.340 0.048 0.000 0.209 213 L C 1.527 178.467 176.870 0.116 0.000 1.083 213 L CA 1.948 56.793 54.840 0.008 0.000 0.752 213 L CB -0.866 41.065 42.059 -0.214 0.000 0.899 213 L HN 0.075 nan 8.230 nan 0.000 0.433 214 D N -0.761 119.725 120.400 0.144 0.000 2.219 214 D HA -0.138 4.530 4.640 0.048 0.000 0.205 214 D C 2.112 178.509 176.300 0.162 0.000 0.970 214 D CA 1.042 55.150 54.000 0.180 0.000 0.851 214 D CB -0.021 40.955 40.800 0.294 0.000 0.943 214 D HN 0.364 nan 8.370 nan 0.000 0.488 215 M N -0.747 118.957 119.600 0.174 0.000 2.319 215 M HA -0.085 4.424 4.480 0.048 0.000 0.265 215 M C 2.060 178.402 176.300 0.068 0.000 1.068 215 M CA 0.551 55.913 55.300 0.105 0.000 1.118 215 M CB -0.889 31.772 32.600 0.102 0.000 1.395 215 M HN 0.293 nan 8.290 nan 0.000 0.435 216 W N 1.366 122.677 121.300 0.018 0.000 2.409 216 W HA -0.110 4.578 4.660 0.047 0.000 0.299 216 W C 1.935 178.504 176.519 0.084 0.000 1.203 216 W CA 1.544 58.903 57.345 0.024 0.000 1.298 216 W CB -0.410 29.057 29.460 0.012 0.000 1.127 216 W HN 0.190 nan 8.180 nan 0.000 0.528 217 S N 1.717 117.598 115.700 0.301 0.000 2.353 217 S HA -0.269 4.229 4.470 0.048 0.000 0.222 217 S C 1.802 176.485 174.600 0.138 0.000 1.035 217 S CA 1.804 60.192 58.200 0.313 0.000 1.025 217 S CB -1.111 62.234 63.200 0.242 0.000 0.902 217 S HN 0.296 nan 8.310 nan 0.000 0.440 218 L N 2.157 123.396 121.223 0.027 0.000 2.043 218 L HA -0.076 4.292 4.340 0.048 0.000 0.212 218 L C 2.260 179.084 176.870 -0.077 0.000 1.075 218 L CA 2.162 56.982 54.840 -0.032 0.000 0.752 218 L CB -1.272 40.755 42.059 -0.053 0.000 0.891 218 L HN 0.325 nan 8.230 nan 0.000 0.432 219 G N -1.491 107.182 108.800 -0.211 0.000 2.422 219 G HA2 -0.270 3.718 3.960 0.048 0.000 0.218 219 G HA3 -0.270 3.718 3.960 0.048 0.000 0.218 219 G C 1.563 176.272 174.900 -0.318 0.000 1.146 219 G CA 0.988 45.875 45.100 -0.356 0.000 0.769 219 G HN 0.558 nan 8.290 nan 0.000 0.547 220 C N 0.098 119.259 119.300 -0.233 0.000 2.429 220 C HA 0.072 4.561 4.460 0.048 0.000 0.277 220 C C 2.894 177.906 174.990 0.037 0.000 1.262 220 C CA 0.928 59.891 59.018 -0.091 0.000 1.733 220 C CB -0.804 27.031 27.740 0.158 0.000 2.010 220 C HN 0.473 nan 8.230 nan 0.000 0.483 221 M N -0.614 119.094 119.600 0.180 0.000 2.117 221 M HA -0.135 4.373 4.480 0.048 0.000 0.262 221 M C 2.051 178.388 176.300 0.060 0.000 1.065 221 M CA 1.841 57.244 55.300 0.171 0.000 1.114 221 M CB -0.422 32.229 32.600 0.085 0.000 1.361 221 M HN 0.454 nan 8.290 nan 0.000 0.408 222 F N 0.775 120.620 119.950 -0.176 0.000 2.113 222 F HA -0.117 4.449 4.527 0.065 0.000 0.297 222 F C 2.315 177.896 175.800 -0.364 0.000 1.103 222 F CA 1.474 59.324 58.000 -0.250 0.000 1.248 222 F CB -0.639 38.185 39.000 -0.293 0.000 0.999 222 F HN 0.071 nan 8.300 nan 0.000 0.475 223 A N 0.207 122.696 122.820 -0.551 0.000 1.902 223 A HA -0.059 4.290 4.320 0.048 0.000 0.217 223 A C 2.520 179.801 177.584 -0.504 0.000 1.181 223 A CA 1.721 53.269 52.037 -0.814 0.000 0.623 223 A CB -1.790 16.381 19.000 -1.381 0.000 0.818 223 A HN 0.498 nan 8.150 nan 0.000 0.443 224 G N -0.636 108.006 108.800 -0.263 0.000 2.418 224 G HA2 -0.220 3.769 3.960 0.048 0.000 0.217 224 G HA3 -0.220 3.769 3.960 0.048 0.000 0.217 224 G C 1.655 176.537 174.900 -0.030 0.000 1.158 224 G CA 1.208 46.306 45.100 -0.003 0.000 0.771 224 G HN 0.477 nan 8.290 nan 0.000 0.545 225 M N 0.535 120.058 119.600 -0.129 0.000 2.086 225 M HA 0.026 4.534 4.480 0.048 0.000 0.261 225 M C 2.662 178.784 176.300 -0.298 0.000 1.067 225 M CA 1.572 56.775 55.300 -0.162 0.000 1.116 225 M CB -0.475 31.986 32.600 -0.232 0.000 1.348 225 M HN 0.458 nan 8.290 nan 0.000 0.407 226 I N -3.160 117.056 120.570 -0.591 0.000 2.617 226 I HA -0.105 4.094 4.170 0.048 0.000 0.256 226 I C 1.395 177.158 176.117 -0.589 0.000 1.167 226 I CA 1.305 62.182 61.300 -0.705 0.000 1.469 226 I CB -0.419 36.914 38.000 -1.111 0.000 1.098 226 I HN 0.027 nan 8.210 nan 0.000 0.436 227 F N 2.032 121.825 119.950 -0.262 0.000 2.765 227 F HA 0.333 4.889 4.527 0.048 0.000 0.302 227 F C 0.675 176.469 175.800 -0.009 0.000 1.111 227 F CA -0.383 57.565 58.000 -0.087 0.000 1.359 227 F CB -0.053 38.935 39.000 -0.019 0.000 1.097 227 F HN 0.013 nan 8.300 nan 0.000 0.577 228 R N 0.943 121.501 120.500 0.096 0.000 3.336 228 R HA -0.244 4.124 4.340 0.048 0.000 0.260 228 R C -0.102 176.271 176.300 0.121 0.000 1.032 228 R CA 0.456 56.615 56.100 0.098 0.000 0.693 228 R CB -2.271 28.086 30.300 0.095 0.000 1.134 228 R HN 0.408 nan 8.270 nan 0.000 0.433 229 K N 0.933 121.419 120.400 0.144 0.000 2.723 229 K HA 0.140 4.488 4.320 0.048 0.000 0.229 229 K C -0.821 175.823 176.600 0.072 0.000 1.022 229 K CA -0.359 55.986 56.287 0.097 0.000 1.045 229 K CB 1.106 33.675 32.500 0.114 0.000 1.227 229 K HN 0.051 nan 8.250 nan 0.000 0.516 230 E N 4.990 125.207 120.200 0.030 0.000 2.151 230 E HA 0.348 4.726 4.350 0.048 0.000 0.275 230 E C -2.282 174.252 176.600 -0.110 0.000 0.936 230 E CA -1.796 54.619 56.400 0.026 0.000 0.777 230 E CB 1.470 31.241 29.700 0.119 0.000 1.108 230 E HN 0.506 nan 8.360 nan 0.000 0.401 231 P HA 0.171 nan 4.420 nan 0.000 0.282 231 P C 0.543 177.807 177.300 -0.059 0.000 1.259 231 P CA -0.505 62.542 63.100 -0.089 0.000 0.826 231 P CB 0.777 32.331 31.700 -0.242 0.000 1.064 232 F N 0.826 120.631 119.950 -0.241 0.000 2.113 232 F HA 0.023 4.582 4.527 0.052 0.000 0.297 232 F C 0.705 176.262 175.800 -0.405 0.000 1.103 232 F CA 1.085 58.827 58.000 -0.429 0.000 1.248 232 F CB -0.168 38.405 39.000 -0.713 0.000 0.999 232 F HN 0.052 nan 8.300 nan 0.000 0.475 233 F N 0.328 120.305 119.950 0.044 0.000 2.300 233 F HA 0.181 4.735 4.527 0.045 0.000 0.364 233 F C -0.664 175.244 175.800 0.181 0.000 1.090 233 F CA -1.164 56.859 58.000 0.039 0.000 1.200 233 F CB -0.551 38.527 39.000 0.129 0.000 1.493 233 F HN -0.166 nan 8.300 nan 0.000 0.518 234 Y N 2.772 123.157 120.300 0.140 0.000 2.632 234 Y HA 0.547 5.126 4.550 0.047 0.000 0.336 234 Y C 0.526 176.509 175.900 0.139 0.000 1.237 234 Y CA -1.072 57.133 58.100 0.175 0.000 1.595 234 Y CB -0.123 38.361 38.460 0.040 0.000 1.508 234 Y HN 0.514 nan 8.280 nan 0.000 0.480 235 G N 2.061 110.861 108.800 -0.000 0.000 2.521 235 G HA2 0.323 4.311 3.960 0.048 0.000 0.323 235 G HA3 0.323 4.311 3.960 0.048 0.000 0.323 235 G C -0.214 174.480 174.900 -0.344 0.000 1.211 235 G CA -0.555 44.366 45.100 -0.298 0.000 0.979 235 G HN 0.709 nan 8.290 nan 0.000 0.490 236 H N -2.172 116.784 119.070 -0.190 0.000 3.058 236 H HA 0.302 4.886 4.556 0.048 0.000 0.258 236 H C -0.330 174.913 175.328 -0.141 0.000 1.015 236 H CA 0.175 56.120 56.048 -0.171 0.000 1.210 236 H CB 0.337 30.010 29.762 -0.147 0.000 1.481 236 H HN 0.525 nan 8.280 nan 0.000 0.492 237 D N -1.427 119.012 120.400 0.065 0.000 2.583 237 D HA 0.169 4.838 4.640 0.048 0.000 0.248 237 D C 0.322 176.594 176.300 -0.048 0.000 1.209 237 D CA -0.923 53.082 54.000 0.008 0.000 0.848 237 D CB 0.629 41.458 40.800 0.048 0.000 1.431 237 D HN -0.149 nan 8.370 nan 0.000 0.436 238 N N -0.046 118.615 118.700 -0.066 0.000 2.132 238 N HA -0.229 4.539 4.740 0.048 0.000 0.191 238 N C 1.270 176.823 175.510 0.071 0.000 1.015 238 N CA 1.455 54.485 53.050 -0.034 0.000 0.864 238 N CB -0.532 37.934 38.487 -0.036 0.000 1.006 238 N HN 0.558 nan 8.380 nan 0.000 0.430 239 H N -0.538 118.506 119.070 -0.043 0.000 2.333 239 H HA -0.072 4.513 4.556 0.047 0.000 0.302 239 H C 1.248 176.541 175.328 -0.058 0.000 1.075 239 H CA 0.847 56.872 56.048 -0.037 0.000 1.348 239 H CB 0.098 29.855 29.762 -0.010 0.000 1.393 239 H HN 0.168 nan 8.280 nan 0.000 0.509 240 D N 0.244 120.677 120.400 0.055 0.000 2.312 240 D HA -0.132 4.536 4.640 0.048 0.000 0.211 240 D C 2.204 178.415 176.300 -0.147 0.000 0.964 240 D CA 0.533 54.470 54.000 -0.104 0.000 0.877 240 D CB 0.157 40.744 40.800 -0.356 0.000 0.924 240 D HN 0.198 nan 8.370 nan 0.000 0.515 241 Q N -0.219 119.514 119.800 -0.111 0.000 2.083 241 Q HA -0.024 4.344 4.340 0.048 0.000 0.198 241 Q C 1.867 177.799 176.000 -0.113 0.000 0.969 241 Q CA 0.885 56.618 55.803 -0.116 0.000 0.838 241 Q CB -0.523 28.142 28.738 -0.121 0.000 0.900 241 Q HN 0.360 nan 8.270 nan 0.000 0.436 242 L N -0.465 120.706 121.223 -0.086 0.000 2.201 242 L HA -0.042 4.326 4.340 0.048 0.000 0.212 242 L C 1.852 178.688 176.870 -0.057 0.000 1.105 242 L CA 1.290 56.082 54.840 -0.080 0.000 0.775 242 L CB -0.399 41.625 42.059 -0.058 0.000 0.913 242 L HN 0.142 nan 8.230 nan 0.000 0.440 243 V N -0.680 119.201 119.914 -0.054 0.000 2.453 243 V HA -0.162 3.987 4.120 0.048 0.000 0.247 243 V C 2.607 178.658 176.094 -0.072 0.000 1.048 243 V CA 1.279 63.557 62.300 -0.037 0.000 1.049 243 V CB -0.646 31.158 31.823 -0.031 0.000 0.672 243 V HN 0.353 nan 8.190 nan 0.000 0.457 244 K N 0.131 120.481 120.400 -0.084 0.000 2.057 244 K HA 0.023 4.371 4.320 0.048 0.000 0.206 244 K C 2.024 178.577 176.600 -0.078 0.000 1.050 244 K CA 1.348 57.605 56.287 -0.049 0.000 0.935 244 K CB -0.466 32.044 32.500 0.018 0.000 0.715 244 K HN 0.411 nan 8.250 nan 0.000 0.439 245 I N 1.011 121.441 120.570 -0.233 0.000 2.226 245 I HA -0.266 3.933 4.170 0.048 0.000 0.245 245 I C 2.437 178.521 176.117 -0.055 0.000 1.100 245 I CA 1.157 62.228 61.300 -0.382 0.000 1.374 245 I CB -0.440 37.346 38.000 -0.357 0.000 1.057 245 I HN 0.039 nan 8.210 nan 0.000 0.413 246 A N 1.048 123.889 122.820 0.035 0.000 1.877 246 A HA -0.214 4.135 4.320 0.048 0.000 0.216 246 A C 2.201 179.826 177.584 0.069 0.000 1.186 246 A CA 1.518 53.642 52.037 0.145 0.000 0.620 246 A CB -0.501 18.588 19.000 0.149 0.000 0.822 246 A HN 0.334 nan 8.150 nan 0.000 0.443 247 K N -0.572 119.758 120.400 -0.116 0.000 2.520 247 K HA 0.005 4.354 4.320 0.048 0.000 0.197 247 K C 1.260 177.837 176.600 -0.038 0.000 1.043 247 K CA 0.962 57.090 56.287 -0.266 0.000 0.944 247 K CB -0.098 32.178 32.500 -0.374 0.000 0.770 247 K HN 0.390 nan 8.250 nan 0.000 0.480 248 V N -0.401 119.549 119.914 0.060 0.000 2.840 248 V HA -0.063 4.086 4.120 0.048 0.000 0.234 248 V C 1.396 177.489 176.094 -0.001 0.000 1.159 248 V CA 0.510 62.871 62.300 0.103 0.000 1.194 248 V CB 0.030 32.034 31.823 0.301 0.000 0.971 248 V HN 0.065 nan 8.190 nan 0.000 0.494 249 L N 1.003 122.247 121.223 0.035 0.000 2.478 249 L HA 0.454 4.822 4.340 0.048 0.000 0.223 249 L C 1.112 178.071 176.870 0.148 0.000 1.140 249 L CA 1.405 56.252 54.840 0.012 0.000 0.842 249 L CB -1.098 40.883 42.059 -0.130 0.000 0.953 249 L HN 0.522 nan 8.230 nan 0.000 0.452 250 G N -1.214 107.697 108.800 0.184 0.000 2.705 250 G HA2 -0.229 3.760 3.960 0.048 0.000 0.686 250 G HA3 -0.229 3.760 3.960 0.048 0.000 0.686 250 G C 0.670 175.706 174.900 0.227 0.000 1.285 250 G CA -0.061 45.153 45.100 0.189 0.000 0.800 250 G HN 0.184 nan 8.290 nan 0.000 0.611 251 T N -1.885 112.752 114.554 0.139 0.000 3.023 251 T HA 0.056 4.434 4.350 0.048 0.000 0.266 251 T C 1.534 176.232 174.700 -0.004 0.000 1.093 251 T CA 1.829 63.958 62.100 0.048 0.000 1.129 251 T CB 0.007 68.887 68.868 0.019 0.000 0.899 251 T HN 0.461 nan 8.240 nan 0.000 0.491 252 D N 2.081 122.503 120.400 0.036 0.000 2.117 252 D HA 0.006 4.674 4.640 0.048 0.000 0.197 252 D C 2.418 178.734 176.300 0.027 0.000 0.987 252 D CA 1.463 55.478 54.000 0.025 0.000 0.829 252 D CB -0.938 39.888 40.800 0.043 0.000 0.961 252 D HN 0.551 nan 8.370 nan 0.000 0.460 253 G N 0.784 109.641 108.800 0.095 0.000 2.422 253 G HA2 -0.214 3.775 3.960 0.048 0.000 0.218 253 G HA3 -0.214 3.775 3.960 0.048 0.000 0.218 253 G C 1.572 176.350 174.900 -0.203 0.000 1.146 253 G CA 0.585 45.779 45.100 0.157 0.000 0.769 253 G HN 0.240 nan 8.290 nan 0.000 0.547 254 L N 1.161 122.016 121.223 -0.612 0.000 2.046 254 L HA 0.018 4.387 4.340 0.048 0.000 0.208 254 L C 2.263 178.984 176.870 -0.250 0.000 1.077 254 L CA 2.048 56.391 54.840 -0.829 0.000 0.747 254 L CB -0.993 40.697 42.059 -0.615 0.000 0.896 254 L HN 0.314 nan 8.230 nan 0.000 0.432 255 N N -0.428 118.187 118.700 -0.142 0.000 2.106 255 N HA -0.151 4.617 4.740 0.048 0.000 0.188 255 N C 1.876 177.369 175.510 -0.028 0.000 1.029 255 N CA 1.119 54.127 53.050 -0.070 0.000 0.848 255 N CB -0.324 38.133 38.487 -0.050 0.000 1.007 255 N HN 0.490 nan 8.380 nan 0.000 0.423 256 A N 0.912 123.733 122.820 0.002 0.000 1.908 256 A HA -0.233 4.115 4.320 0.048 0.000 0.218 256 A C 2.040 179.677 177.584 0.088 0.000 1.181 256 A CA 1.272 53.332 52.037 0.037 0.000 0.627 256 A CB -0.978 18.059 19.000 0.061 0.000 0.818 256 A HN 0.470 nan 8.150 nan 0.000 0.445 257 Y N 0.692 120.979 120.300 -0.022 0.000 2.070 257 Y HA -0.210 4.370 4.550 0.049 0.000 0.280 257 Y C 2.002 177.972 175.900 0.116 0.000 1.148 257 Y CA 1.827 59.971 58.100 0.073 0.000 1.125 257 Y CB -0.790 37.679 38.460 0.015 0.000 0.975 257 Y HN 0.224 nan 8.280 nan 0.000 0.492 258 L N 0.323 121.472 121.223 -0.123 0.000 2.043 258 L HA -0.315 4.053 4.340 0.048 0.000 0.212 258 L C 2.268 179.076 176.870 -0.102 0.000 1.075 258 L CA 1.670 56.399 54.840 -0.186 0.000 0.752 258 L CB -0.771 41.213 42.059 -0.125 0.000 0.891 258 L HN 0.307 nan 8.230 nan 0.000 0.432 259 N N 0.252 118.911 118.700 -0.067 0.000 2.142 259 N HA -0.204 4.564 4.740 0.048 0.000 0.186 259 N C 1.790 177.242 175.510 -0.096 0.000 1.023 259 N CA 1.184 54.196 53.050 -0.063 0.000 0.852 259 N CB -0.217 38.243 38.487 -0.045 0.000 0.998 259 N HN 0.369 nan 8.380 nan 0.000 0.424 260 K N 0.174 120.494 120.400 -0.133 0.000 2.097 260 K HA -0.123 4.226 4.320 0.048 0.000 0.206 260 K C 0.434 176.757 176.600 -0.460 0.000 1.049 260 K CA 1.173 57.282 56.287 -0.296 0.000 0.933 260 K CB -0.030 32.250 32.500 -0.366 0.000 0.717 260 K HN 0.172 nan 8.250 nan 0.000 0.442 261 Y N 0.419 120.660 120.300 -0.098 0.000 2.658 261 Y HA 0.272 4.849 4.550 0.045 0.000 0.276 261 Y C -0.259 175.587 175.900 -0.089 0.000 1.167 261 Y CA -0.589 57.456 58.100 -0.092 0.000 1.230 261 Y CB 0.545 38.916 38.460 -0.147 0.000 1.144 261 Y HN -0.042 nan 8.280 nan 0.000 0.529 262 R N 0.689 121.184 120.500 -0.009 0.000 3.266 262 R HA -0.193 4.175 4.340 0.048 0.000 0.245 262 R C -1.106 175.187 176.300 -0.011 0.000 0.941 262 R CA 0.420 56.511 56.100 -0.015 0.000 0.638 262 R CB -2.332 27.964 30.300 -0.007 0.000 1.019 262 R HN 0.430 nan 8.270 nan 0.000 0.462 263 I N -0.248 120.304 120.570 -0.031 0.000 2.359 263 I HA 0.233 4.431 4.170 0.048 0.000 0.294 263 I C 0.595 176.676 176.117 -0.060 0.000 0.987 263 I CA -0.557 60.711 61.300 -0.052 0.000 1.225 263 I CB 1.729 39.667 38.000 -0.103 0.000 1.366 263 I HN 0.118 nan 8.210 nan 0.000 0.466 264 E N 5.702 125.873 120.200 -0.049 0.000 2.158 264 E HA 0.354 4.733 4.350 0.048 0.000 0.271 264 E C -1.245 175.324 176.600 -0.051 0.000 0.911 264 E CA -0.943 55.429 56.400 -0.047 0.000 0.767 264 E CB 1.770 31.449 29.700 -0.035 0.000 1.120 264 E HN 0.353 nan 8.360 nan 0.000 0.405 265 L N 3.581 124.768 121.223 -0.060 0.000 2.464 265 L HA 0.143 4.511 4.340 0.048 0.000 0.264 265 L C -0.270 176.563 176.870 -0.062 0.000 1.199 265 L CA 0.310 55.108 54.840 -0.069 0.000 0.818 265 L CB 0.807 42.815 42.059 -0.084 0.000 1.102 265 L HN 0.543 nan 8.230 nan 0.000 0.473 266 D N 4.721 125.079 120.400 -0.070 0.000 2.348 266 D HA 0.108 4.777 4.640 0.048 0.000 0.253 266 D C -1.599 174.661 176.300 -0.067 0.000 1.161 266 D CA -1.138 52.832 54.000 -0.050 0.000 0.876 266 D CB 1.261 42.048 40.800 -0.022 0.000 1.160 266 D HN 0.364 nan 8.370 nan 0.000 0.459 267 P HA -0.301 nan 4.420 nan 0.000 0.221 267 P C 1.520 178.794 177.300 -0.044 0.000 1.160 267 P CA 2.163 65.241 63.100 -0.037 0.000 0.933 267 P CB 0.118 31.807 31.700 -0.019 0.000 0.793 268 Q N -1.209 118.575 119.800 -0.028 0.000 2.096 268 Q HA -0.194 4.175 4.340 0.048 0.000 0.204 268 Q C 2.099 178.049 176.000 -0.084 0.000 0.982 268 Q CA 1.367 57.160 55.803 -0.017 0.000 0.850 268 Q CB -1.348 27.418 28.738 0.047 0.000 0.901 268 Q HN 0.162 nan 8.270 nan 0.000 0.422 269 L N 1.422 122.518 121.223 -0.212 0.000 1.994 269 L HA -0.158 4.210 4.340 0.048 0.000 0.208 269 L C 2.389 179.141 176.870 -0.196 0.000 1.071 269 L CA 2.398 57.000 54.840 -0.396 0.000 0.745 269 L CB -0.720 40.979 42.059 -0.599 0.000 0.892 269 L HN 0.411 nan 8.230 nan 0.000 0.431 270 E N -0.875 119.243 120.200 -0.138 0.000 2.267 270 E HA -0.225 4.154 4.350 0.048 0.000 0.197 270 E C 1.929 178.490 176.600 -0.066 0.000 0.998 270 E CA 0.898 57.244 56.400 -0.090 0.000 0.830 270 E CB -0.043 29.613 29.700 -0.073 0.000 0.751 270 E HN 0.646 nan 8.360 nan 0.000 0.491 271 A N 0.685 123.468 122.820 -0.060 0.000 1.872 271 A HA -0.090 4.259 4.320 0.048 0.000 0.214 271 A C 2.112 179.682 177.584 -0.022 0.000 1.187 271 A CA 0.811 52.827 52.037 -0.035 0.000 0.614 271 A CB -0.494 18.492 19.000 -0.023 0.000 0.826 271 A HN 0.279 nan 8.150 nan 0.000 0.442 272 L N -0.396 120.813 121.223 -0.024 0.000 2.017 272 L HA -0.163 4.206 4.340 0.048 0.000 0.208 272 L C 2.560 179.448 176.870 0.029 0.000 1.073 272 L CA 1.161 56.005 54.840 0.007 0.000 0.745 272 L CB -0.688 41.376 42.059 0.009 0.000 0.894 272 L HN 0.237 nan 8.230 nan 0.000 0.432 273 V N -0.179 119.739 119.914 0.006 0.000 2.250 273 V HA -0.237 3.911 4.120 0.048 0.000 0.250 273 V C 1.705 177.845 176.094 0.076 0.000 1.060 273 V CA 1.705 64.037 62.300 0.053 0.000 1.030 273 V CB -1.566 30.260 31.823 0.005 0.000 0.643 273 V HN 0.739 nan 8.190 nan 0.000 0.445 274 G N -0.242 108.545 108.800 -0.021 0.000 2.547 274 G HA2 -0.332 3.656 3.960 0.048 0.000 0.271 274 G HA3 -0.332 3.656 3.960 0.048 0.000 0.271 274 G C 0.020 174.807 174.900 -0.188 0.000 1.209 274 G CA 0.586 45.618 45.100 -0.114 0.000 0.959 274 G HN 0.626 nan 8.290 nan 0.000 0.563 275 R N 0.458 120.729 120.500 -0.382 0.000 2.532 275 R HA 0.565 4.933 4.340 0.048 0.000 0.297 275 R C -1.303 174.660 176.300 -0.560 0.000 0.984 275 R CA -0.656 55.256 56.100 -0.312 0.000 0.884 275 R CB 0.998 31.189 30.300 -0.181 0.000 1.182 275 R HN 0.747 nan 8.270 nan 0.000 0.442 276 H N 0.987 120.061 119.070 0.006 0.000 2.759 276 H HA 0.173 4.757 4.556 0.047 0.000 0.354 276 H C -0.240 175.097 175.328 0.014 0.000 1.074 276 H CA -0.547 55.508 56.048 0.011 0.000 1.226 276 H CB 2.215 31.989 29.762 0.020 0.000 1.648 276 H HN 0.742 nan 8.280 nan 0.000 0.529 277 S N 2.429 118.202 115.700 0.122 0.000 2.600 277 S HA 0.204 4.702 4.470 0.048 0.000 0.265 277 S C 0.555 175.191 174.600 0.060 0.000 1.325 277 S CA -0.834 57.405 58.200 0.065 0.000 1.002 277 S CB 1.535 64.754 63.200 0.033 0.000 0.921 277 S HN 0.678 nan 8.310 nan 0.000 0.554 278 R N 0.762 121.278 120.500 0.026 0.000 2.308 278 R HA 0.256 4.624 4.340 0.048 0.000 0.305 278 R C -0.846 175.412 176.300 -0.071 0.000 1.053 278 R CA -0.527 55.565 56.100 -0.014 0.000 0.957 278 R CB 0.387 30.678 30.300 -0.015 0.000 1.022 278 R HN 0.482 nan 8.270 nan 0.000 0.461 279 K N 5.746 126.074 120.400 -0.121 0.000 2.240 279 K HA 0.322 4.670 4.320 0.048 0.000 0.271 279 K C -2.400 174.049 176.600 -0.253 0.000 1.018 279 K CA -2.458 53.728 56.287 -0.168 0.000 0.874 279 K CB 1.420 33.817 32.500 -0.173 0.000 1.098 279 K HN 0.543 nan 8.250 nan 0.000 0.458 280 P HA -0.012 nan 4.420 nan 0.000 0.266 280 P C 0.297 177.551 177.300 -0.077 0.000 1.193 280 P CA -0.029 62.979 63.100 -0.153 0.000 0.770 280 P CB 0.370 32.044 31.700 -0.044 0.000 0.836 281 W N 1.307 122.735 121.300 0.212 0.000 2.392 281 W HA -0.094 4.598 4.660 0.053 0.000 0.279 281 W C 1.813 178.549 176.519 0.361 0.000 1.225 281 W CA 0.179 57.732 57.345 0.347 0.000 1.233 281 W CB -0.676 28.965 29.460 0.301 0.000 1.122 281 W HN 0.335 nan 8.180 nan 0.000 0.561 282 L N 0.496 121.954 121.223 0.392 0.000 2.275 282 L HA -0.147 4.222 4.340 0.048 0.000 0.215 282 L C 2.081 179.028 176.870 0.129 0.000 1.119 282 L CA 0.751 55.761 54.840 0.283 0.000 0.790 282 L CB -0.560 41.607 42.059 0.180 0.000 0.919 282 L HN -0.158 nan 8.230 nan 0.000 0.443 283 K N -0.089 120.271 120.400 -0.067 0.000 2.574 283 K HA -0.062 4.287 4.320 0.048 0.000 0.193 283 K C 0.886 177.211 176.600 -0.459 0.000 1.035 283 K CA 0.944 57.048 56.287 -0.305 0.000 0.982 283 K CB -0.234 31.969 32.500 -0.496 0.000 0.795 283 K HN 0.275 nan 8.250 nan 0.000 0.491 284 F N -0.498 119.437 119.950 -0.025 0.000 2.653 284 F HA 0.284 4.840 4.527 0.048 0.000 0.304 284 F C 0.911 176.801 175.800 0.150 0.000 1.092 284 F CA -0.431 57.498 58.000 -0.117 0.000 1.279 284 F CB 0.116 38.695 39.000 -0.703 0.000 1.044 284 F HN -0.105 nan 8.300 nan 0.000 0.564 285 M N 2.137 121.937 119.600 0.333 0.000 2.249 285 M HA 0.302 4.811 4.480 0.048 0.000 0.351 285 M C -0.905 175.508 176.300 0.187 0.000 1.180 285 M CA -0.078 55.409 55.300 0.312 0.000 1.127 285 M CB 0.780 33.525 32.600 0.242 0.000 1.546 285 M HN 0.324 nan 8.290 nan 0.000 0.461 286 N N 2.619 121.422 118.700 0.171 0.000 2.961 286 N HA 0.429 5.197 4.740 0.048 0.000 0.245 286 N C -0.267 175.310 175.510 0.112 0.000 1.404 286 N CA -0.264 52.858 53.050 0.119 0.000 0.880 286 N CB 0.661 39.214 38.487 0.111 0.000 1.461 286 N HN 0.554 nan 8.380 nan 0.000 0.510 287 A N 0.043 122.914 122.820 0.085 0.000 2.009 287 A HA -0.272 4.076 4.320 0.048 0.000 0.222 287 A C 1.136 178.779 177.584 0.097 0.000 1.175 287 A CA 2.377 54.461 52.037 0.078 0.000 0.651 287 A CB -1.100 17.930 19.000 0.051 0.000 0.815 287 A HN 0.783 nan 8.150 nan 0.000 0.459 288 D N -0.516 119.946 120.400 0.103 0.000 2.183 288 D HA -0.095 4.574 4.640 0.048 0.000 0.203 288 D C 1.305 177.721 176.300 0.193 0.000 0.969 288 D CA 1.519 55.589 54.000 0.118 0.000 0.842 288 D CB -0.183 40.675 40.800 0.098 0.000 0.957 288 D HN 0.808 nan 8.370 nan 0.000 0.484 289 N N -0.582 118.220 118.700 0.170 0.000 2.177 289 N HA -0.026 4.742 4.740 0.048 0.000 0.218 289 N C 1.090 176.624 175.510 0.041 0.000 1.182 289 N CA -0.065 53.045 53.050 0.100 0.000 0.882 289 N CB -0.270 38.260 38.487 0.072 0.000 1.052 289 N HN 0.078 nan 8.380 nan 0.000 0.519 290 Q N 1.065 120.951 119.800 0.143 0.000 2.135 290 Q HA -0.240 4.129 4.340 0.048 0.000 0.204 290 Q C 1.235 177.278 176.000 0.072 0.000 0.981 290 Q CA 1.607 57.470 55.803 0.101 0.000 0.856 290 Q CB -0.337 28.470 28.738 0.115 0.000 0.902 290 Q HN 0.730 nan 8.270 nan 0.000 0.425 291 H N -0.704 118.365 119.070 -0.001 0.000 2.563 291 H HA -0.001 4.585 4.556 0.049 0.000 0.272 291 H C 1.063 176.377 175.328 -0.022 0.000 1.005 291 H CA 0.637 56.681 56.048 -0.006 0.000 1.171 291 H CB -0.038 29.724 29.762 -0.000 0.000 1.351 291 H HN 0.382 nan 8.280 nan 0.000 0.602 292 L N 0.079 121.015 121.223 -0.478 0.000 2.878 292 L HA 0.165 4.533 4.340 0.048 0.000 0.253 292 L C 0.696 177.378 176.870 -0.314 0.000 1.135 292 L CA -0.027 54.547 54.840 -0.443 0.000 0.943 292 L CB 1.042 42.751 42.059 -0.584 0.000 1.307 292 L HN -0.040 nan 8.230 nan 0.000 0.545 293 V N 0.583 120.349 119.914 -0.246 0.000 3.023 293 V HA 0.102 4.251 4.120 0.048 0.000 0.384 293 V C 1.032 177.068 176.094 -0.096 0.000 1.289 293 V CA -0.300 61.855 62.300 -0.243 0.000 1.383 293 V CB -0.577 31.121 31.823 -0.208 0.000 1.388 293 V HN 0.377 nan 8.190 nan 0.000 0.551 294 S N 0.961 116.632 115.700 -0.048 0.000 2.572 294 S HA 0.178 4.677 4.470 0.048 0.000 0.267 294 S C -1.318 173.300 174.600 0.030 0.000 1.361 294 S CA -0.544 57.665 58.200 0.015 0.000 1.009 294 S CB 0.638 63.865 63.200 0.045 0.000 0.888 294 S HN 0.257 nan 8.310 nan 0.000 0.553 295 P HA -0.118 nan 4.420 nan 0.000 0.216 295 P C 1.509 178.862 177.300 0.087 0.000 1.153 295 P CA 1.166 64.310 63.100 0.072 0.000 0.858 295 P CB 0.032 31.777 31.700 0.075 0.000 0.789 296 E N -0.478 119.798 120.200 0.126 0.000 2.085 296 E HA -0.171 4.207 4.350 0.048 0.000 0.194 296 E C 2.082 178.715 176.600 0.056 0.000 0.994 296 E CA 1.557 58.084 56.400 0.212 0.000 0.801 296 E CB -0.944 28.937 29.700 0.301 0.000 0.743 296 E HN 0.173 nan 8.360 nan 0.000 0.453 297 A N 1.324 124.138 122.820 -0.009 0.000 1.933 297 A HA -0.159 4.190 4.320 0.048 0.000 0.218 297 A C 2.184 179.631 177.584 -0.228 0.000 1.175 297 A CA 1.073 52.912 52.037 -0.329 0.000 0.628 297 A CB -0.350 18.530 19.000 -0.199 0.000 0.814 297 A HN 0.120 nan 8.150 nan 0.000 0.444 298 I N 0.027 120.510 120.570 -0.146 0.000 2.286 298 I HA -0.164 4.035 4.170 0.048 0.000 0.245 298 I C 2.135 178.182 176.117 -0.117 0.000 1.104 298 I CA 1.941 63.158 61.300 -0.138 0.000 1.397 298 I CB -1.457 36.569 38.000 0.043 0.000 1.072 298 I HN 0.424 nan 8.210 nan 0.000 0.417 299 D N 0.637 121.042 120.400 0.008 0.000 2.123 299 D HA -0.279 4.389 4.640 0.048 0.000 0.196 299 D C 2.171 178.483 176.300 0.020 0.000 0.992 299 D CA 1.201 55.258 54.000 0.095 0.000 0.833 299 D CB -0.084 40.863 40.800 0.246 0.000 0.954 299 D HN 0.177 nan 8.370 nan 0.000 0.455 300 F N 0.552 120.271 119.950 -0.386 0.000 2.084 300 F HA -0.055 4.495 4.527 0.037 0.000 0.296 300 F C 1.923 177.428 175.800 -0.493 0.000 1.111 300 F CA 0.906 58.483 58.000 -0.704 0.000 1.224 300 F CB -0.899 37.342 39.000 -1.265 0.000 0.991 300 F HN 0.084 nan 8.300 nan 0.000 0.471 301 L N 0.970 121.828 121.223 -0.608 0.000 2.042 301 L HA -0.226 4.142 4.340 0.048 0.000 0.210 301 L C 1.978 178.415 176.870 -0.721 0.000 1.076 301 L CA 2.518 56.930 54.840 -0.714 0.000 0.749 301 L CB -1.407 40.221 42.059 -0.718 0.000 0.893 301 L HN 0.292 nan 8.230 nan 0.000 0.432 302 D N -0.703 119.367 120.400 -0.550 0.000 2.182 302 D HA -0.218 4.451 4.640 0.048 0.000 0.201 302 D C 1.837 178.090 176.300 -0.078 0.000 0.986 302 D CA 1.391 55.288 54.000 -0.172 0.000 0.847 302 D CB 0.012 40.875 40.800 0.105 0.000 0.942 302 D HN 0.399 nan 8.370 nan 0.000 0.467 303 K N -0.670 119.632 120.400 -0.163 0.000 2.444 303 K HA 0.120 4.469 4.320 0.048 0.000 0.193 303 K C 1.485 177.978 176.600 -0.177 0.000 1.024 303 K CA 0.044 56.275 56.287 -0.094 0.000 1.077 303 K CB 0.550 33.046 32.500 -0.007 0.000 0.833 303 K HN 0.276 nan 8.250 nan 0.000 0.517 304 L N 0.077 121.092 121.223 -0.346 0.000 2.347 304 L HA 0.114 4.482 4.340 0.048 0.000 0.196 304 L C 0.776 177.500 176.870 -0.244 0.000 1.072 304 L CA 0.160 54.790 54.840 -0.351 0.000 0.817 304 L CB 0.099 41.799 42.059 -0.598 0.000 1.029 304 L HN 0.067 nan 8.230 nan 0.000 0.478 305 L N 2.761 123.780 121.223 -0.341 0.000 2.395 305 L HA 0.165 4.533 4.340 0.048 0.000 0.268 305 L C -0.303 176.607 176.870 0.066 0.000 1.223 305 L CA 0.072 54.698 54.840 -0.356 0.000 1.093 305 L CB -0.523 41.281 42.059 -0.425 0.000 1.349 305 L HN 0.176 nan 8.230 nan 0.000 0.427 306 R N 1.013 121.638 120.500 0.208 0.000 2.621 306 R HA 0.229 4.597 4.340 0.048 0.000 0.292 306 R C 0.174 176.545 176.300 0.118 0.000 0.969 306 R CA -0.794 55.390 56.100 0.140 0.000 0.887 306 R CB 1.591 31.953 30.300 0.103 0.000 1.180 306 R HN 0.185 nan 8.270 nan 0.000 0.450 307 Y N 0.446 120.742 120.300 -0.006 0.000 2.053 307 Y HA -0.220 4.359 4.550 0.049 0.000 0.277 307 Y C 1.207 176.628 175.900 -0.799 0.000 1.159 307 Y CA 1.572 59.390 58.100 -0.470 0.000 1.125 307 Y CB -0.089 38.080 38.460 -0.486 0.000 0.969 307 Y HN 0.465 nan 8.280 nan 0.000 0.492 308 D N 0.544 120.787 120.400 -0.262 0.000 2.349 308 D HA -0.073 4.595 4.640 0.048 0.000 0.266 308 D C 1.306 177.593 176.300 -0.022 0.000 1.293 308 D CA 0.117 54.091 54.000 -0.043 0.000 0.926 308 D CB 0.037 40.956 40.800 0.198 0.000 1.090 308 D HN 0.484 nan 8.370 nan 0.000 0.502 309 H N 2.768 121.872 119.070 0.056 0.000 2.489 309 H HA -0.136 4.448 4.556 0.047 0.000 0.295 309 H C 0.831 176.228 175.328 0.116 0.000 1.082 309 H CA 0.872 56.967 56.048 0.078 0.000 1.295 309 H CB 0.012 29.808 29.762 0.057 0.000 1.380 309 H HN 0.541 nan 8.280 nan 0.000 0.548 310 Q N 0.537 120.122 119.800 -0.359 0.000 2.297 310 Q HA -0.041 4.328 4.340 0.048 0.000 0.204 310 Q C 1.592 177.589 176.000 -0.005 0.000 0.962 310 Q CA 0.797 56.524 55.803 -0.126 0.000 0.879 310 Q CB 0.237 28.922 28.738 -0.088 0.000 0.947 310 Q HN 0.700 nan 8.270 nan 0.000 0.462 311 E N 0.431 120.641 120.200 0.017 0.000 2.318 311 E HA 0.006 4.384 4.350 0.048 0.000 0.193 311 E C 0.067 176.699 176.600 0.053 0.000 0.998 311 E CA -0.109 56.319 56.400 0.046 0.000 0.859 311 E CB 0.334 30.073 29.700 0.065 0.000 0.812 311 E HN 0.209 nan 8.360 nan 0.000 0.492 312 R N 1.172 121.709 120.500 0.063 0.000 2.734 312 R HA 0.110 4.478 4.340 0.048 0.000 0.266 312 R C 0.192 176.522 176.300 0.049 0.000 1.044 312 R CA -0.108 56.026 56.100 0.057 0.000 1.128 312 R CB 0.395 30.748 30.300 0.089 0.000 1.010 312 R HN 0.029 nan 8.270 nan 0.000 0.461 313 L N 1.521 122.763 121.223 0.032 0.000 2.461 313 L HA 0.075 4.444 4.340 0.048 0.000 0.272 313 L C 1.140 178.049 176.870 0.066 0.000 1.197 313 L CA -0.104 54.770 54.840 0.058 0.000 0.836 313 L CB 0.292 42.402 42.059 0.085 0.000 1.105 313 L HN 0.770 nan 8.230 nan 0.000 0.477 314 T N -1.064 113.529 114.554 0.065 0.000 2.847 314 T HA 0.391 4.770 4.350 0.048 0.000 0.279 314 T C 1.108 175.864 174.700 0.092 0.000 0.984 314 T CA -0.244 61.898 62.100 0.070 0.000 0.988 314 T CB 1.572 70.446 68.868 0.009 0.000 1.040 314 T HN 0.635 nan 8.240 nan 0.000 0.528 315 A N 0.656 123.553 122.820 0.129 0.000 1.908 315 A HA -0.011 4.338 4.320 0.048 0.000 0.218 315 A C 2.152 179.748 177.584 0.020 0.000 1.181 315 A CA 1.578 53.657 52.037 0.070 0.000 0.627 315 A CB -1.077 17.951 19.000 0.047 0.000 0.818 315 A HN 0.807 nan 8.150 nan 0.000 0.445 316 L N 0.111 121.357 121.223 0.039 0.000 2.046 316 L HA -0.166 4.202 4.340 0.048 0.000 0.208 316 L C 2.196 179.083 176.870 0.028 0.000 1.077 316 L CA 2.440 57.291 54.840 0.018 0.000 0.747 316 L CB -0.687 41.388 42.059 0.026 0.000 0.896 316 L HN 0.537 nan 8.230 nan 0.000 0.432 317 E N -0.656 119.573 120.200 0.049 0.000 2.077 317 E HA -0.200 4.178 4.350 0.048 0.000 0.193 317 E C 2.188 178.880 176.600 0.153 0.000 0.989 317 E CA 1.072 57.523 56.400 0.085 0.000 0.800 317 E CB -0.313 29.438 29.700 0.085 0.000 0.746 317 E HN 0.644 nan 8.360 nan 0.000 0.452 318 A N 1.193 124.120 122.820 0.178 0.000 1.908 318 A HA -0.214 4.135 4.320 0.048 0.000 0.218 318 A C 2.149 179.838 177.584 0.176 0.000 1.181 318 A CA 1.509 53.740 52.037 0.323 0.000 0.627 318 A CB -0.534 18.676 19.000 0.351 0.000 0.818 318 A HN 0.164 nan 8.150 nan 0.000 0.445 319 M N 0.005 119.590 119.600 -0.024 0.000 2.346 319 M HA -0.119 4.390 4.480 0.048 0.000 0.263 319 M C 1.880 178.263 176.300 0.138 0.000 1.064 319 M CA 1.748 56.970 55.300 -0.130 0.000 1.083 319 M CB -0.398 32.065 32.600 -0.229 0.000 1.399 319 M HN 0.694 nan 8.290 nan 0.000 0.435 320 T N -4.000 110.646 114.554 0.154 0.000 3.086 320 T HA 0.024 4.403 4.350 0.048 0.000 0.250 320 T C 0.644 175.453 174.700 0.182 0.000 1.074 320 T CA -0.322 61.870 62.100 0.153 0.000 0.988 320 T CB -0.341 68.582 68.868 0.090 0.000 0.988 320 T HN 0.302 nan 8.240 nan 0.000 0.530 321 H N 2.950 122.121 119.070 0.169 0.000 2.972 321 H HA 0.116 4.693 4.556 0.035 0.000 0.343 321 H C -1.886 173.484 175.328 0.070 0.000 1.054 321 H CA -1.340 54.777 56.048 0.115 0.000 1.412 321 H CB 1.449 31.257 29.762 0.077 0.000 1.385 321 H HN -0.016 nan 8.280 nan 0.000 0.600 322 P HA -0.181 nan 4.420 nan 0.000 0.220 322 P C 1.142 178.492 177.300 0.084 0.000 1.144 322 P CA 1.105 64.193 63.100 -0.019 0.000 0.800 322 P CB -0.260 31.366 31.700 -0.124 0.000 0.772 323 Y N -0.393 119.984 120.300 0.128 0.000 2.241 323 Y HA -0.197 4.375 4.550 0.036 0.000 0.286 323 Y C 1.417 177.017 175.900 -0.499 0.000 1.166 323 Y CA 1.569 59.488 58.100 -0.301 0.000 1.203 323 Y CB -0.834 37.161 38.460 -0.775 0.000 0.977 323 Y HN -0.120 nan 8.280 nan 0.000 0.529 324 F N 0.661 120.515 119.950 -0.161 0.000 2.765 324 F HA 0.061 4.608 4.527 0.035 0.000 0.302 324 F C 2.113 177.748 175.800 -0.274 0.000 1.111 324 F CA 0.356 58.172 58.000 -0.307 0.000 1.359 324 F CB -0.601 38.255 39.000 -0.239 0.000 1.097 324 F HN 0.180 nan 8.300 nan 0.000 0.577 325 Q N 0.870 120.641 119.800 -0.048 0.000 2.152 325 Q HA -0.302 4.067 4.340 0.048 0.000 0.206 325 Q C 1.911 177.872 176.000 -0.065 0.000 0.985 325 Q CA 2.201 57.974 55.803 -0.051 0.000 0.863 325 Q CB -0.841 27.873 28.738 -0.040 0.000 0.904 325 Q HN 0.566 nan 8.270 nan 0.000 0.422 326 Q N 0.010 119.777 119.800 -0.054 0.000 2.119 326 Q HA -0.091 4.277 4.340 0.048 0.000 0.201 326 Q C 1.968 178.001 176.000 0.055 0.000 0.972 326 Q CA 1.564 57.372 55.803 0.008 0.000 0.847 326 Q CB 0.112 28.892 28.738 0.069 0.000 0.903 326 Q HN 0.400 nan 8.270 nan 0.000 0.433 327 V N 0.879 120.786 119.914 -0.011 0.000 2.358 327 V HA -0.249 3.899 4.120 0.048 0.000 0.246 327 V C 2.346 178.287 176.094 -0.255 0.000 1.047 327 V CA 1.937 64.161 62.300 -0.127 0.000 1.035 327 V CB -0.532 31.048 31.823 -0.405 0.000 0.658 327 V HN 0.340 nan 8.190 nan 0.000 0.452 328 R N 0.134 120.443 120.500 -0.317 0.000 2.066 328 R HA -0.084 4.285 4.340 0.048 0.000 0.232 328 R C 2.478 178.723 176.300 -0.092 0.000 1.131 328 R CA 1.460 57.423 56.100 -0.228 0.000 0.955 328 R CB -0.653 29.559 30.300 -0.146 0.000 0.851 328 R HN 0.516 nan 8.270 nan 0.000 0.432 329 A N 1.294 124.074 122.820 -0.067 0.000 1.940 329 A HA -0.134 4.214 4.320 0.048 0.000 0.219 329 A C 2.349 179.913 177.584 -0.033 0.000 1.176 329 A CA 1.766 53.778 52.037 -0.041 0.000 0.631 329 A CB -0.540 18.435 19.000 -0.042 0.000 0.814 329 A HN 0.417 nan 8.150 nan 0.000 0.446 330 A N -0.509 122.295 122.820 -0.026 0.000 1.898 330 A HA -0.146 4.202 4.320 0.048 0.000 0.216 330 A C 2.025 179.609 177.584 -0.001 0.000 1.181 330 A CA 1.721 53.750 52.037 -0.013 0.000 0.620 330 A CB -0.517 18.499 19.000 0.026 0.000 0.819 330 A HN 0.652 nan 8.150 nan 0.000 0.442 331 E N 0.381 120.583 120.200 0.003 0.000 2.031 331 E HA -0.178 4.201 4.350 0.048 0.000 0.193 331 E C 0.369 176.978 176.600 0.016 0.000 0.994 331 E CA 1.032 57.447 56.400 0.025 0.000 0.800 331 E CB -0.174 29.550 29.700 0.040 0.000 0.752 331 E HN 0.495 nan 8.360 nan 0.000 0.447 332 N N 1.033 119.736 118.700 0.004 0.000 2.747 332 N HA 0.005 4.773 4.740 0.048 0.000 0.252 332 N C -0.967 174.542 175.510 -0.002 0.000 1.352 332 N CA 0.291 53.343 53.050 0.004 0.000 0.960 332 N CB 0.397 38.885 38.487 0.001 0.000 1.303 332 N HN -0.025 nan 8.380 nan 0.000 0.518 333 S N 0.000 115.699 115.700 -0.002 0.000 2.498 333 S HA 0.000 4.499 4.470 0.048 0.000 0.327 333 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 333 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517