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 3k5v_1_A DATA FIRST_RESID 243 DATA SEQUENCE AMDPSSPNYD KWEMERTDIT MKHKLGGGQY GEVYEGVWKK YSLTVAVKTL DATA SEQUENCE KEDXMEVEEF LKEAAVMKEI KHPNLVQLLG VCTREPPFYI ITEFMTYGNL DATA SEQUENCE LDYLRECNRQ EVSAVVLLYM ATQISSAMEY LEKKNFIHRD LAARNCLVGE DATA SEQUENCE NHLVKVADFG LSRLMTGDTY TAHAGAKFPI KWTAPESLAY NKFSIKSDVW DATA SEQUENCE AFGVLLWEIA TYGMSPYPGI DLSQVYELLE KDYRMERPEG CPEKVYELMR DATA SEQUENCE ACWQWNPSDR PSFAEIHQAF ETMFQESSIS DEVEKEL 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 243 A HA 0.000 nan 4.320 nan 0.000 0.244 243 A C 0.000 177.662 177.584 0.131 0.000 1.274 243 A CA 0.000 52.087 52.037 0.084 0.000 0.836 243 A CB 0.000 19.029 19.000 0.048 0.000 0.831 244 M N 1.433 121.103 119.600 0.116 0.000 2.562 244 M HA 0.146 4.627 4.480 0.001 0.000 0.257 244 M C -0.696 175.754 176.300 0.250 0.000 1.099 244 M CA 0.740 56.128 55.300 0.147 0.000 1.099 244 M CB -1.006 31.648 32.600 0.091 0.000 1.427 244 M HN 0.237 nan 8.290 nan 0.000 0.489 245 D N 1.005 121.523 120.400 0.197 0.000 2.175 245 D HA 0.217 4.858 4.640 0.001 0.000 0.248 245 D C -1.460 174.849 176.300 0.016 0.000 1.047 245 D CA -1.830 52.234 54.000 0.106 0.000 0.883 245 D CB 1.141 41.968 40.800 0.044 0.000 1.180 245 D HN -0.008 nan 8.370 nan 0.000 0.438 246 P HA -0.151 nan 4.420 nan 0.000 0.219 246 P C 0.964 178.065 177.300 -0.333 0.000 1.146 246 P CA 0.994 63.670 63.100 -0.708 0.000 0.808 246 P CB 0.200 31.571 31.700 -0.548 0.000 0.779 247 S N -0.873 114.736 115.700 -0.152 0.000 2.423 247 S HA -0.058 4.413 4.470 0.001 0.000 0.231 247 S C 1.367 175.952 174.600 -0.025 0.000 1.014 247 S CA 0.256 58.411 58.200 -0.075 0.000 0.965 247 S CB -1.153 62.020 63.200 -0.045 0.000 0.785 247 S HN 0.176 nan 8.310 nan 0.000 0.495 248 S N 2.868 118.576 115.700 0.013 0.000 2.533 248 S HA 0.219 4.690 4.470 0.001 0.000 0.282 248 S C -1.671 172.980 174.600 0.085 0.000 1.304 248 S CA -1.355 56.882 58.200 0.062 0.000 1.063 248 S CB 0.699 63.959 63.200 0.101 0.000 0.881 248 S HN 0.067 nan 8.310 nan 0.000 0.493 249 P HA -0.012 nan 4.420 nan 0.000 0.223 249 P C 0.308 177.659 177.300 0.085 0.000 1.144 249 P CA 0.819 63.958 63.100 0.065 0.000 0.783 249 P CB 0.044 31.770 31.700 0.043 0.000 0.771 250 N N -2.091 116.664 118.700 0.093 0.000 2.270 250 N HA -0.008 4.733 4.740 0.001 0.000 0.198 250 N C 0.058 175.630 175.510 0.102 0.000 1.117 250 N CA -0.183 52.915 53.050 0.080 0.000 0.845 250 N CB -0.493 38.029 38.487 0.057 0.000 0.980 250 N HN 0.236 nan 8.380 nan 0.000 0.486 251 Y N 1.965 122.277 120.300 0.020 0.000 2.610 251 Y HA 0.080 4.631 4.550 0.001 0.000 0.332 251 Y C -0.042 175.876 175.900 0.030 0.000 1.201 251 Y CA 0.188 58.300 58.100 0.020 0.000 1.465 251 Y CB 0.455 38.922 38.460 0.011 0.000 1.283 251 Y HN -0.069 nan 8.280 nan 0.000 0.563 252 D N 5.494 125.471 120.400 -0.705 0.000 2.686 252 D HA 0.119 4.759 4.640 0.001 0.000 0.249 252 D C 0.193 176.024 176.300 -0.782 0.000 1.260 252 D CA -0.609 53.097 54.000 -0.491 0.000 0.910 252 D CB 1.285 41.988 40.800 -0.161 0.000 1.323 252 D HN 0.762 nan 8.370 nan 0.000 0.561 253 K N 2.010 122.031 120.400 -0.632 0.000 2.280 253 K HA -0.105 4.216 4.320 0.001 0.000 0.202 253 K C 0.952 177.320 176.600 -0.386 0.000 1.047 253 K CA 0.791 56.788 56.287 -0.483 0.000 0.942 253 K CB -0.028 32.285 32.500 -0.313 0.000 0.739 253 K HN 0.384 nan 8.250 nan 0.000 0.457 254 W N 2.053 123.269 121.300 -0.140 0.000 2.863 254 W HA 0.131 4.792 4.660 0.001 0.000 0.258 254 W C 0.258 176.722 176.519 -0.092 0.000 1.298 254 W CA -0.565 56.732 57.345 -0.079 0.000 1.451 254 W CB 0.402 29.818 29.460 -0.073 0.000 1.107 254 W HN -0.096 nan 8.180 nan 0.000 0.641 255 E N 1.979 122.211 120.200 0.054 0.000 2.299 255 E HA 0.102 4.453 4.350 0.001 0.000 0.272 255 E C 0.191 176.793 176.600 0.003 0.000 1.043 255 E CA 0.312 56.717 56.400 0.008 0.000 0.895 255 E CB 0.305 29.976 29.700 -0.050 0.000 1.011 255 E HN 0.236 nan 8.360 nan 0.000 0.432 256 M N 0.269 119.871 119.600 0.004 0.000 2.777 256 M HA 0.518 4.999 4.480 0.001 0.000 0.307 256 M C -0.026 176.267 176.300 -0.011 0.000 1.228 256 M CA -1.180 54.117 55.300 -0.006 0.000 0.871 256 M CB 1.468 34.014 32.600 -0.090 0.000 1.721 256 M HN -0.065 nan 8.290 nan 0.000 0.487 257 E N 1.265 121.472 120.200 0.012 0.000 2.257 257 E HA 0.143 4.493 4.350 0.001 0.000 0.278 257 E C 0.778 177.373 176.600 -0.009 0.000 1.049 257 E CA 0.234 56.642 56.400 0.012 0.000 0.876 257 E CB 0.797 30.524 29.700 0.045 0.000 1.035 257 E HN 0.733 nan 8.360 nan 0.000 0.419 258 R N 2.394 122.880 120.500 -0.023 0.000 2.105 258 R HA -0.163 4.178 4.340 0.001 0.000 0.239 258 R C 1.525 177.839 176.300 0.024 0.000 1.135 258 R CA 2.021 58.112 56.100 -0.015 0.000 0.967 258 R CB -0.289 29.957 30.300 -0.090 0.000 0.861 258 R HN 0.718 nan 8.270 nan 0.000 0.442 259 T N -2.102 112.462 114.554 0.017 0.000 3.051 259 T HA -0.052 4.299 4.350 0.001 0.000 0.269 259 T C 1.048 175.780 174.700 0.053 0.000 1.127 259 T CA 1.099 63.217 62.100 0.031 0.000 1.107 259 T CB -0.097 68.784 68.868 0.022 0.000 0.898 259 T HN 0.143 nan 8.240 nan 0.000 0.517 260 D N 1.093 121.530 120.400 0.062 0.000 2.312 260 D HA 0.169 4.810 4.640 0.001 0.000 0.211 260 D C 0.322 176.700 176.300 0.130 0.000 0.964 260 D CA 0.485 54.560 54.000 0.125 0.000 0.877 260 D CB -0.075 40.834 40.800 0.181 0.000 0.924 260 D HN 0.521 nan 8.370 nan 0.000 0.515 261 I N 0.279 120.880 120.570 0.051 0.000 2.378 261 I HA 0.146 4.317 4.170 0.001 0.000 0.291 261 I C -0.068 176.085 176.117 0.060 0.000 0.992 261 I CA -0.402 60.928 61.300 0.050 0.000 1.154 261 I CB 2.114 40.111 38.000 -0.004 0.000 1.315 261 I HN -0.395 nan 8.210 nan 0.000 0.448 262 T N 6.974 121.565 114.554 0.062 0.000 2.738 262 T HA 0.386 4.737 4.350 0.001 0.000 0.298 262 T C 0.175 174.886 174.700 0.017 0.000 0.962 262 T CA -0.548 61.576 62.100 0.039 0.000 0.972 262 T CB 0.359 69.252 68.868 0.042 0.000 0.928 262 T HN 0.280 nan 8.240 nan 0.000 0.474 263 M N 4.375 123.969 119.600 -0.011 0.000 2.162 263 M HA 0.313 4.794 4.480 0.001 0.000 0.356 263 M C 0.604 176.894 176.300 -0.017 0.000 1.303 263 M CA -0.183 55.086 55.300 -0.052 0.000 1.116 263 M CB 0.567 33.077 32.600 -0.151 0.000 1.632 263 M HN 0.450 nan 8.290 nan 0.000 0.469 264 K N 1.677 122.102 120.400 0.041 0.000 2.264 264 K HA 0.430 4.750 4.320 0.001 0.000 0.272 264 K C -0.098 176.618 176.600 0.193 0.000 1.003 264 K CA -0.640 55.723 56.287 0.126 0.000 1.266 264 K CB -0.058 32.520 32.500 0.131 0.000 1.820 264 K HN 0.485 nan 8.250 nan 0.000 0.818 265 H N 0.992 120.129 119.070 0.111 0.000 2.597 265 H HA 0.172 4.728 4.556 0.001 0.000 0.370 265 H C -0.006 175.444 175.328 0.205 0.000 1.281 265 H CA 0.093 56.237 56.048 0.161 0.000 1.422 265 H CB 0.432 30.241 29.762 0.077 0.000 1.524 265 H HN 0.156 nan 8.280 nan 0.000 0.607 266 K N 0.989 121.506 120.400 0.196 0.000 2.485 266 K HA 0.059 4.380 4.320 0.001 0.000 0.277 266 K C -0.389 176.192 176.600 -0.033 0.000 0.990 266 K CA -0.038 56.125 56.287 -0.207 0.000 0.994 266 K CB 0.287 32.640 32.500 -0.245 0.000 0.906 266 K HN 0.366 nan 8.250 nan 0.000 0.488 267 L N 2.238 123.426 121.223 -0.060 0.000 2.371 267 L HA 0.158 4.498 4.340 0.001 0.000 0.272 267 L C 1.131 178.076 176.870 0.126 0.000 1.124 267 L CA 0.334 55.224 54.840 0.082 0.000 0.816 267 L CB 1.021 43.131 42.059 0.085 0.000 1.129 267 L HN 1.042 nan 8.230 nan 0.000 0.448 268 G N 2.269 111.154 108.800 0.142 0.000 2.356 268 G HA2 -0.182 3.779 3.960 0.001 0.000 0.296 268 G HA3 -0.182 3.779 3.960 0.001 0.000 0.296 268 G C 0.990 175.886 174.900 -0.007 0.000 1.022 268 G CA 0.733 45.886 45.100 0.089 0.000 0.961 268 G HN 1.365 nan 8.290 nan 0.000 0.510 269 G N -1.519 107.287 108.800 0.010 0.000 2.353 269 G HA2 0.154 4.114 3.960 0.001 0.000 0.258 269 G HA3 0.154 4.114 3.960 0.001 0.000 0.258 269 G C 1.791 176.672 174.900 -0.032 0.000 1.013 269 G CA 1.277 46.373 45.100 -0.007 0.000 0.622 269 G HN 2.703 nan 8.290 nan 0.000 0.535 270 G N -0.799 107.963 108.800 -0.064 0.000 2.370 270 G HA2 0.011 3.972 3.960 0.001 0.000 0.174 270 G HA3 0.011 3.972 3.960 0.001 0.000 0.174 270 G C 0.917 175.737 174.900 -0.134 0.000 1.002 270 G CA 0.998 46.045 45.100 -0.088 0.000 0.730 270 G HN 1.599 nan 8.290 nan 0.000 0.497 271 Q N -0.516 119.147 119.800 -0.228 0.000 2.439 271 Q HA 0.050 4.391 4.340 0.001 0.000 0.211 271 Q C 1.406 177.091 176.000 -0.524 0.000 0.978 271 Q CA 1.284 56.849 55.803 -0.396 0.000 0.897 271 Q CB -0.314 28.104 28.738 -0.533 0.000 0.956 271 Q HN 0.622 nan 8.270 nan 0.000 0.483 272 Y N 0.318 120.528 120.300 -0.149 0.000 2.584 272 Y HA 0.356 4.907 4.550 0.001 0.000 0.254 272 Y C 1.407 177.238 175.900 -0.115 0.000 1.177 272 Y CA -0.201 57.794 58.100 -0.174 0.000 1.216 272 Y CB 0.978 39.268 38.460 -0.284 0.000 1.172 272 Y HN 0.335 nan 8.280 nan 0.000 0.529 273 G N 0.926 109.720 108.800 -0.010 0.000 2.550 273 G HA2 -0.292 3.668 3.960 0.001 0.000 0.277 273 G HA3 -0.292 3.668 3.960 0.001 0.000 0.277 273 G C 0.060 174.921 174.900 -0.063 0.000 1.190 273 G CA -0.142 44.948 45.100 -0.017 0.000 0.971 273 G HN 0.228 nan 8.290 nan 0.000 0.559 274 E N 1.037 121.229 120.200 -0.014 0.000 2.346 274 E HA 0.397 4.747 4.350 0.001 0.000 0.317 274 E C -0.029 176.557 176.600 -0.023 0.000 1.404 274 E CA 0.155 56.544 56.400 -0.018 0.000 1.534 274 E CB 0.212 29.996 29.700 0.140 0.000 1.309 274 E HN 0.447 nan 8.360 nan 0.000 0.499 275 V N 1.900 121.692 119.914 -0.204 0.000 2.448 275 V HA 0.350 4.471 4.120 0.001 0.000 0.295 275 V C -0.668 175.238 176.094 -0.315 0.000 1.025 275 V CA -0.814 61.412 62.300 -0.124 0.000 0.859 275 V CB 0.894 32.667 31.823 -0.083 0.000 0.988 275 V HN 0.231 nan 8.190 nan 0.000 0.431 276 Y N 1.331 121.615 120.300 -0.027 0.000 2.485 276 Y HA 0.465 5.016 4.550 0.001 0.000 0.345 276 Y C 0.372 176.270 175.900 -0.003 0.000 0.998 276 Y CA -0.875 57.214 58.100 -0.019 0.000 1.059 276 Y CB 1.607 40.021 38.460 -0.077 0.000 1.234 276 Y HN 0.648 nan 8.280 nan 0.000 0.461 277 E N 1.021 121.320 120.200 0.165 0.000 2.360 277 E HA 0.479 4.829 4.350 0.001 0.000 0.269 277 E C -0.303 176.325 176.600 0.047 0.000 1.022 277 E CA -0.063 56.377 56.400 0.066 0.000 0.887 277 E CB 0.571 30.261 29.700 -0.016 0.000 0.990 277 E HN 0.871 nan 8.360 nan 0.000 0.426 278 G N 1.620 110.422 108.800 0.004 0.000 2.642 278 G HA2 0.522 4.483 3.960 0.001 0.000 0.293 278 G HA3 0.522 4.483 3.960 0.001 0.000 0.293 278 G C -1.461 173.452 174.900 0.021 0.000 1.341 278 G CA -0.562 44.545 45.100 0.012 0.000 0.916 278 G HN 0.441 nan 8.290 nan 0.000 0.474 279 V N 0.714 120.662 119.914 0.057 0.000 2.487 279 V HA 0.370 4.491 4.120 0.001 0.000 0.298 279 V C -1.034 175.190 176.094 0.216 0.000 1.028 279 V CA -0.859 61.507 62.300 0.109 0.000 0.860 279 V CB 1.896 33.761 31.823 0.070 0.000 0.991 279 V HN 0.721 nan 8.190 nan 0.000 0.427 280 W N 5.498 126.839 121.300 0.069 0.000 2.507 280 W HA 0.364 5.025 4.660 0.001 0.000 0.334 280 W C 1.074 177.638 176.519 0.076 0.000 1.165 280 W CA -1.247 56.161 57.345 0.105 0.000 1.460 280 W CB 0.284 29.859 29.460 0.191 0.000 1.404 280 W HN 0.719 nan 8.180 nan 0.000 0.435 281 K N 3.498 124.116 120.400 0.362 0.000 1.990 281 K HA -0.321 4.000 4.320 0.001 0.000 0.225 281 K C 2.055 178.654 176.600 -0.002 0.000 1.053 281 K CA 2.964 59.337 56.287 0.144 0.000 0.982 281 K CB -0.249 32.321 32.500 0.116 0.000 0.734 281 K HN 0.435 nan 8.250 nan 0.000 0.448 282 K N 0.016 120.334 120.400 -0.137 0.000 2.442 282 K HA -0.193 4.127 4.320 0.001 0.000 0.199 282 K C 1.097 177.355 176.600 -0.570 0.000 1.044 282 K CA 1.735 57.782 56.287 -0.400 0.000 0.941 282 K CB -0.120 32.034 32.500 -0.577 0.000 0.759 282 K HN 0.387 nan 8.250 nan 0.000 0.472 283 Y N 0.199 120.347 120.300 -0.253 0.000 2.445 283 Y HA 0.198 4.748 4.550 0.001 0.000 0.247 283 Y C 0.274 176.103 175.900 -0.117 0.000 1.129 283 Y CA -0.514 57.430 58.100 -0.260 0.000 1.251 283 Y CB 1.010 39.185 38.460 -0.476 0.000 1.176 283 Y HN -0.051 nan 8.280 nan 0.000 0.522 284 S N 1.562 117.298 115.700 0.060 0.000 3.549 284 S HA -0.215 4.255 4.470 0.001 0.000 0.366 284 S C -0.477 174.167 174.600 0.074 0.000 1.012 284 S CA 0.433 58.667 58.200 0.057 0.000 1.141 284 S CB -1.458 61.757 63.200 0.026 0.000 0.910 284 S HN 0.346 nan 8.310 nan 0.000 0.471 285 L N 1.732 123.033 121.223 0.130 0.000 2.313 285 L HA 0.538 4.879 4.340 0.001 0.000 0.283 285 L C 0.300 177.254 176.870 0.140 0.000 1.013 285 L CA 0.084 55.002 54.840 0.130 0.000 0.816 285 L CB 1.559 43.714 42.059 0.160 0.000 1.236 285 L HN 0.120 nan 8.230 nan 0.000 0.419 286 T N 4.794 119.380 114.554 0.053 0.000 2.901 286 T HA 0.509 4.860 4.350 0.001 0.000 0.301 286 T C -0.099 174.651 174.700 0.084 0.000 1.012 286 T CA -0.005 62.077 62.100 -0.031 0.000 1.135 286 T CB 0.713 69.424 68.868 -0.260 0.000 0.936 286 T HN 0.593 nan 8.240 nan 0.000 0.539 287 V N -0.396 119.572 119.914 0.090 0.000 3.102 287 V HA 1.002 5.122 4.120 0.001 0.000 0.312 287 V C -0.522 175.686 176.094 0.189 0.000 1.135 287 V CA -1.658 60.750 62.300 0.179 0.000 1.022 287 V CB 1.723 33.643 31.823 0.163 0.000 1.056 287 V HN 0.999 nan 8.190 nan 0.000 0.436 288 A N 1.455 124.394 122.820 0.197 0.000 2.304 288 A HA 0.859 5.180 4.320 0.001 0.000 0.323 288 A C -0.663 176.955 177.584 0.057 0.000 1.195 288 A CA -0.651 51.473 52.037 0.145 0.000 0.826 288 A CB 1.391 20.445 19.000 0.089 0.000 1.184 288 A HN 1.447 nan 8.150 nan 0.000 0.496 289 V N 3.133 123.069 119.914 0.036 0.000 2.376 289 V HA 0.342 4.463 4.120 0.001 0.000 0.287 289 V C 0.076 176.188 176.094 0.030 0.000 1.015 289 V CA -0.665 61.620 62.300 -0.025 0.000 0.834 289 V CB 1.281 32.994 31.823 -0.183 0.000 1.001 289 V HN 0.937 nan 8.190 nan 0.000 0.428 290 K N 3.375 123.823 120.400 0.080 0.000 2.172 290 K HA 0.687 5.008 4.320 0.001 0.000 0.276 290 K C 0.092 176.901 176.600 0.347 0.000 1.013 290 K CA -0.166 56.237 56.287 0.193 0.000 0.913 290 K CB 1.356 33.964 32.500 0.179 0.000 1.055 290 K HN 0.902 nan 8.250 nan 0.000 0.461 291 T N 0.630 115.381 114.554 0.329 0.000 2.864 291 T HA 0.472 4.823 4.350 0.001 0.000 0.289 291 T C -0.376 174.379 174.700 0.093 0.000 1.082 291 T CA -1.003 61.249 62.100 0.253 0.000 1.009 291 T CB 0.776 69.760 68.868 0.193 0.000 1.234 291 T HN 0.408 nan 8.240 nan 0.000 0.526 292 L N 1.582 122.709 121.223 -0.160 0.000 2.325 292 L HA 0.518 4.859 4.340 0.001 0.000 0.279 292 L C 0.565 177.404 176.870 -0.053 0.000 1.054 292 L CA -1.135 53.603 54.840 -0.170 0.000 0.804 292 L CB 1.458 43.312 42.059 -0.343 0.000 1.200 292 L HN 0.811 nan 8.230 nan 0.000 0.436 293 K N 1.673 122.064 120.400 -0.015 0.000 2.154 293 K HA 0.255 4.575 4.320 0.001 0.000 0.264 293 K C -0.414 176.165 176.600 -0.036 0.000 1.008 293 K CA -0.863 55.423 56.287 -0.002 0.000 0.937 293 K CB 0.820 33.331 32.500 0.018 0.000 1.002 293 K HN 0.263 nan 8.250 nan 0.000 0.469 294 E N 2.835 123.014 120.200 -0.034 0.000 2.765 294 E HA -0.141 4.209 4.350 0.001 0.000 0.256 294 E C -0.221 176.350 176.600 -0.050 0.000 0.935 294 E CA 1.144 57.514 56.400 -0.050 0.000 0.954 294 E CB -0.148 29.529 29.700 -0.037 0.000 0.908 294 E HN 0.675 nan 8.360 nan 0.000 0.500 298 E N 1.334 121.560 120.200 0.044 0.000 2.515 298 E HA 0.001 4.351 4.350 0.001 0.000 0.201 298 E C 1.843 178.514 176.600 0.118 0.000 1.071 298 E CA 0.707 57.149 56.400 0.071 0.000 0.880 298 E CB 0.046 29.786 29.700 0.066 0.000 0.828 298 E HN 0.368 nan 8.360 nan 0.000 0.540 299 V N 1.934 121.913 119.914 0.108 0.000 2.287 299 V HA -0.314 3.807 4.120 0.001 0.000 0.248 299 V C 2.471 178.684 176.094 0.198 0.000 1.053 299 V CA 2.435 64.841 62.300 0.176 0.000 1.027 299 V CB -0.639 31.285 31.823 0.168 0.000 0.646 299 V HN 0.446 nan 8.190 nan 0.000 0.447 300 E N -0.263 120.011 120.200 0.124 0.000 2.150 300 E HA -0.217 4.134 4.350 0.001 0.000 0.193 300 E C 1.920 178.566 176.600 0.076 0.000 0.985 300 E CA 1.199 57.650 56.400 0.086 0.000 0.814 300 E CB -0.321 29.410 29.700 0.052 0.000 0.752 300 E HN 0.558 nan 8.360 nan 0.000 0.466 301 E N 0.649 120.901 120.200 0.088 0.000 2.077 301 E HA -0.162 4.188 4.350 0.001 0.000 0.193 301 E C 1.817 178.466 176.600 0.081 0.000 0.989 301 E CA 0.882 57.320 56.400 0.063 0.000 0.800 301 E CB -0.427 29.308 29.700 0.059 0.000 0.746 301 E HN 0.360 nan 8.360 nan 0.000 0.452 302 F N 1.414 121.368 119.950 0.007 0.000 2.102 302 F HA -0.161 4.367 4.527 0.001 0.000 0.298 302 F C 2.234 178.008 175.800 -0.045 0.000 1.105 302 F CA 1.194 59.200 58.000 0.009 0.000 1.239 302 F CB -0.125 38.924 39.000 0.083 0.000 0.991 302 F HN -0.084 nan 8.300 nan 0.000 0.474 303 L N -0.017 121.302 121.223 0.159 0.000 2.141 303 L HA -0.188 4.153 4.340 0.001 0.000 0.209 303 L C 2.351 179.166 176.870 -0.092 0.000 1.094 303 L CA 1.271 56.099 54.840 -0.019 0.000 0.763 303 L CB -0.678 41.359 42.059 -0.037 0.000 0.908 303 L HN 0.080 nan 8.230 nan 0.000 0.437 304 K N 0.890 121.254 120.400 -0.060 0.000 2.057 304 K HA -0.225 4.096 4.320 0.001 0.000 0.207 304 K C 1.964 178.484 176.600 -0.132 0.000 1.049 304 K CA 1.592 57.834 56.287 -0.074 0.000 0.931 304 K CB -0.153 32.322 32.500 -0.041 0.000 0.714 304 K HN 0.274 nan 8.250 nan 0.000 0.440 305 E N -0.471 119.618 120.200 -0.185 0.000 2.051 305 E HA -0.203 4.148 4.350 0.001 0.000 0.192 305 E C 1.792 178.203 176.600 -0.316 0.000 0.991 305 E CA 1.224 57.467 56.400 -0.262 0.000 0.799 305 E CB -0.263 29.244 29.700 -0.322 0.000 0.748 305 E HN 0.389 nan 8.360 nan 0.000 0.449 306 A N 1.287 123.887 122.820 -0.365 0.000 1.908 306 A HA -0.184 4.137 4.320 0.001 0.000 0.218 306 A C 2.413 179.808 177.584 -0.315 0.000 1.181 306 A CA 2.123 53.945 52.037 -0.358 0.000 0.627 306 A CB -0.899 17.907 19.000 -0.324 0.000 0.818 306 A HN 0.440 nan 8.150 nan 0.000 0.445 307 A N -0.625 122.058 122.820 -0.228 0.000 1.877 307 A HA -0.022 4.298 4.320 0.001 0.000 0.216 307 A C 2.250 179.735 177.584 -0.165 0.000 1.186 307 A CA 1.871 53.804 52.037 -0.173 0.000 0.620 307 A CB -1.044 17.896 19.000 -0.099 0.000 0.822 307 A HN 0.430 nan 8.150 nan 0.000 0.443 308 V N 0.034 119.853 119.914 -0.159 0.000 2.287 308 V HA -0.354 3.767 4.120 0.001 0.000 0.248 308 V C 2.657 178.580 176.094 -0.285 0.000 1.053 308 V CA 2.401 64.598 62.300 -0.171 0.000 1.027 308 V CB -0.757 30.939 31.823 -0.210 0.000 0.646 308 V HN 0.591 nan 8.190 nan 0.000 0.447 309 M N -0.763 118.638 119.600 -0.331 0.000 2.213 309 M HA -0.197 4.284 4.480 0.001 0.000 0.263 309 M C 2.137 178.179 176.300 -0.431 0.000 1.062 309 M CA 1.658 56.737 55.300 -0.369 0.000 1.105 309 M CB -0.491 31.883 32.600 -0.375 0.000 1.385 309 M HN 0.244 nan 8.290 nan 0.000 0.417 310 K N -0.036 120.062 120.400 -0.505 0.000 2.283 310 K HA -0.106 4.215 4.320 0.001 0.000 0.202 310 K C 1.412 177.927 176.600 -0.142 0.000 1.048 310 K CA 0.684 56.628 56.287 -0.571 0.000 0.948 310 K CB 0.052 32.213 32.500 -0.565 0.000 0.742 310 K HN 0.242 nan 8.250 nan 0.000 0.458 311 E N 0.497 120.645 120.200 -0.086 0.000 2.474 311 E HA 0.075 4.425 4.350 0.001 0.000 0.194 311 E C 0.559 177.223 176.600 0.105 0.000 1.041 311 E CA 0.278 56.718 56.400 0.067 0.000 0.874 311 E CB 0.190 29.990 29.700 0.166 0.000 0.914 311 E HN 0.418 nan 8.360 nan 0.000 0.498 312 I N -1.487 119.090 120.570 0.011 0.000 2.545 312 I HA 0.622 4.793 4.170 0.001 0.000 0.292 312 I C -0.590 175.562 176.117 0.059 0.000 1.040 312 I CA -1.326 60.044 61.300 0.116 0.000 1.068 312 I CB 2.068 40.059 38.000 -0.015 0.000 1.251 312 I HN -0.311 nan 8.210 nan 0.000 0.424 313 K N 4.880 125.307 120.400 0.046 0.000 2.656 313 K HA 0.502 4.822 4.320 0.001 0.000 0.253 313 K C -1.881 174.508 176.600 -0.352 0.000 1.002 313 K CA -0.403 55.836 56.287 -0.081 0.000 0.880 313 K CB 1.021 33.544 32.500 0.040 0.000 1.232 313 K HN 0.870 nan 8.250 nan 0.000 0.456 314 H N 4.116 122.914 119.070 -0.453 0.000 3.079 314 H HA 0.287 4.843 4.556 0.001 0.000 0.356 314 H C -2.415 172.750 175.328 -0.271 0.000 1.221 314 H CA -1.656 54.077 56.048 -0.525 0.000 1.185 314 H CB 2.378 31.635 29.762 -0.842 0.000 1.882 314 H HN 0.381 nan 8.280 nan 0.000 0.543 315 P HA -0.027 nan 4.420 nan 0.000 0.221 315 P C -0.055 177.204 177.300 -0.070 0.000 1.145 315 P CA 1.276 64.220 63.100 -0.259 0.000 0.795 315 P CB 0.261 31.776 31.700 -0.308 0.000 0.775 316 N N -1.446 117.349 118.700 0.158 0.000 2.275 316 N HA 0.216 4.956 4.740 0.001 0.000 0.236 316 N C -0.373 175.158 175.510 0.035 0.000 1.154 316 N CA -0.099 53.021 53.050 0.116 0.000 0.866 316 N CB 0.263 38.822 38.487 0.119 0.000 1.093 316 N HN 0.072 nan 8.380 nan 0.000 0.515 317 L N 0.690 121.920 121.223 0.012 0.000 2.365 317 L HA 0.442 4.782 4.340 0.001 0.000 0.273 317 L C -0.099 176.728 176.870 -0.071 0.000 1.000 317 L CA -1.147 53.653 54.840 -0.067 0.000 0.819 317 L CB 2.213 44.210 42.059 -0.102 0.000 1.284 317 L HN -0.091 nan 8.230 nan 0.000 0.418 318 V N 3.185 123.048 119.914 -0.085 0.000 2.694 318 V HA -0.063 4.057 4.120 0.001 0.000 0.306 318 V C 0.041 176.094 176.094 -0.068 0.000 1.054 318 V CA 0.213 62.471 62.300 -0.070 0.000 1.161 318 V CB 1.305 33.085 31.823 -0.072 0.000 0.916 318 V HN 0.857 nan 8.190 nan 0.000 0.490 319 Q N 5.187 124.966 119.800 -0.035 0.000 2.303 319 Q HA 0.408 4.749 4.340 0.001 0.000 0.257 319 Q C -0.791 175.208 176.000 -0.000 0.000 0.941 319 Q CA -0.412 55.383 55.803 -0.014 0.000 0.931 319 Q CB 1.421 30.171 28.738 0.020 0.000 1.215 319 Q HN 0.827 nan 8.270 nan 0.000 0.437 320 L N 5.058 126.254 121.223 -0.045 0.000 2.499 320 L HA 0.074 4.415 4.340 0.001 0.000 0.273 320 L C -0.287 176.675 176.870 0.153 0.000 1.195 320 L CA 0.910 55.710 54.840 -0.067 0.000 0.882 320 L CB 0.300 42.150 42.059 -0.348 0.000 1.133 320 L HN 0.983 nan 8.230 nan 0.000 0.483 321 L N 4.337 125.663 121.223 0.172 0.000 2.500 321 L HA 0.502 4.843 4.340 0.001 0.000 0.219 321 L C 0.931 177.991 176.870 0.317 0.000 1.057 321 L CA 0.381 55.399 54.840 0.297 0.000 0.854 321 L CB 0.001 42.213 42.059 0.255 0.000 1.078 321 L HN 0.837 nan 8.230 nan 0.000 0.480 322 G N -0.226 108.689 108.800 0.192 0.000 2.328 322 G HA2 0.437 4.398 3.960 0.001 0.000 0.295 322 G HA3 0.437 4.398 3.960 0.001 0.000 0.295 322 G C -1.825 173.115 174.900 0.065 0.000 1.413 322 G CA 0.004 45.217 45.100 0.189 0.000 0.817 322 G HN -0.127 nan 8.290 nan 0.000 0.546 323 V N -3.736 116.225 119.914 0.078 0.000 3.102 323 V HA 0.848 4.969 4.120 0.001 0.000 0.312 323 V C -0.483 175.647 176.094 0.060 0.000 1.135 323 V CA -1.150 61.183 62.300 0.055 0.000 1.022 323 V CB 1.639 33.462 31.823 -0.000 0.000 1.056 323 V HN 1.270 nan 8.190 nan 0.000 0.436 324 C N 2.007 121.365 119.300 0.097 0.000 2.521 324 C HA 0.694 5.154 4.460 0.001 0.000 0.291 324 C C 1.030 176.076 174.990 0.093 0.000 1.074 324 C CA 0.368 59.407 59.018 0.036 0.000 1.495 324 C CB -0.219 27.466 27.740 -0.091 0.000 1.862 324 C HN 1.118 nan 8.230 nan 0.000 0.418 325 T N -1.845 112.717 114.554 0.013 0.000 3.209 325 T HA 0.131 4.481 4.350 0.001 0.000 0.295 325 T C 1.331 175.986 174.700 -0.076 0.000 0.977 325 T CA -0.288 61.697 62.100 -0.192 0.000 0.922 325 T CB -0.044 68.573 68.868 -0.418 0.000 1.152 325 T HN 0.535 nan 8.240 nan 0.000 0.527 326 R N 1.218 121.752 120.500 0.057 0.000 2.062 326 R HA 0.175 4.516 4.340 0.001 0.000 0.231 326 R C -0.075 176.332 176.300 0.180 0.000 1.136 326 R CA 1.138 57.282 56.100 0.074 0.000 0.948 326 R CB -0.041 30.280 30.300 0.035 0.000 0.845 326 R HN 0.429 nan 8.270 nan 0.000 0.430 327 E N -0.416 119.906 120.200 0.203 0.000 2.367 327 E HA 0.306 4.657 4.350 0.001 0.000 0.273 327 E C -2.644 173.959 176.600 0.004 0.000 0.903 327 E CA -2.381 54.097 56.400 0.131 0.000 0.764 327 E CB 1.844 31.546 29.700 0.004 0.000 1.252 327 E HN -0.086 nan 8.360 nan 0.000 0.446 328 P HA 0.078 nan 4.420 nan 0.000 0.267 328 P C -2.330 174.763 177.300 -0.345 0.000 1.200 328 P CA -0.910 61.805 63.100 -0.642 0.000 0.772 328 P CB -0.513 30.826 31.700 -0.602 0.000 0.855 329 P HA 0.276 nan 4.420 nan 0.000 0.285 329 P C -0.569 176.550 177.300 -0.301 0.000 1.259 329 P CA -0.275 62.605 63.100 -0.367 0.000 0.794 329 P CB 0.512 32.107 31.700 -0.174 0.000 0.940 330 F N 2.162 121.986 119.950 -0.211 0.000 2.456 330 F HA 0.231 4.759 4.527 0.001 0.000 0.358 330 F C 0.750 176.665 175.800 0.191 0.000 1.095 330 F CA -0.396 57.528 58.000 -0.127 0.000 1.216 330 F CB 0.508 39.363 39.000 -0.242 0.000 1.125 330 F HN 0.234 nan 8.300 nan 0.000 0.549 331 Y N 3.495 124.000 120.300 0.341 0.000 2.446 331 Y HA 0.593 5.143 4.550 0.001 0.000 0.345 331 Y C -0.145 175.934 175.900 0.298 0.000 0.984 331 Y CA -1.369 56.915 58.100 0.306 0.000 1.058 331 Y CB 2.324 40.862 38.460 0.129 0.000 1.220 331 Y HN 0.281 nan 8.280 nan 0.000 0.455 332 I N 4.515 125.318 120.570 0.387 0.000 2.418 332 I HA 0.337 4.507 4.170 0.001 0.000 0.287 332 I C -0.992 175.154 176.117 0.049 0.000 1.008 332 I CA -0.596 60.753 61.300 0.081 0.000 1.104 332 I CB 1.731 39.635 38.000 -0.162 0.000 1.264 332 I HN 0.396 nan 8.210 nan 0.000 0.438 333 I N 5.808 126.386 120.570 0.013 0.000 2.362 333 I HA 0.384 4.554 4.170 0.001 0.000 0.289 333 I C 0.432 176.551 176.117 0.003 0.000 0.994 333 I CA -0.098 61.200 61.300 -0.004 0.000 1.158 333 I CB 1.877 39.842 38.000 -0.058 0.000 1.315 333 I HN 0.580 nan 8.210 nan 0.000 0.451 334 T N 1.334 115.902 114.554 0.023 0.000 2.926 334 T HA 0.530 4.881 4.350 0.001 0.000 0.289 334 T C -0.264 174.490 174.700 0.090 0.000 1.054 334 T CA -1.009 61.114 62.100 0.038 0.000 1.015 334 T CB 1.386 70.255 68.868 0.002 0.000 1.167 334 T HN 0.634 nan 8.240 nan 0.000 0.526 335 E N 0.480 120.735 120.200 0.092 0.000 2.436 335 E HA 0.203 4.554 4.350 0.001 0.000 0.262 335 E C -1.153 175.522 176.600 0.124 0.000 1.063 335 E CA -0.716 55.756 56.400 0.119 0.000 0.944 335 E CB 0.281 30.026 29.700 0.075 0.000 0.950 335 E HN 0.539 nan 8.360 nan 0.000 0.444 336 F N 2.348 122.303 119.950 0.007 0.000 2.421 336 F HA 0.316 4.844 4.527 0.001 0.000 0.337 336 F C -0.419 175.359 175.800 -0.036 0.000 1.105 336 F CA -1.033 56.954 58.000 -0.023 0.000 1.049 336 F CB 1.249 40.237 39.000 -0.019 0.000 1.139 336 F HN 0.346 nan 8.300 nan 0.000 0.479 337 M N 6.058 125.304 119.600 -0.591 0.000 2.101 337 M HA 0.162 4.643 4.480 0.001 0.000 0.340 337 M C 1.064 177.078 176.300 -0.478 0.000 1.057 337 M CA -0.272 54.807 55.300 -0.368 0.000 0.984 337 M CB 1.132 33.576 32.600 -0.260 0.000 1.560 337 M HN 0.705 nan 8.290 nan 0.000 0.435 338 T N 1.889 116.296 114.554 -0.244 0.000 2.653 338 T HA -0.194 4.157 4.350 0.001 0.000 0.268 338 T C 1.113 175.519 174.700 -0.490 0.000 1.035 338 T CA 2.147 64.052 62.100 -0.325 0.000 1.154 338 T CB -0.253 68.261 68.868 -0.589 0.000 0.862 338 T HN 0.587 nan 8.240 nan 0.000 0.441 339 Y N 1.009 121.271 120.300 -0.064 0.000 2.468 339 Y HA 0.405 4.955 4.550 0.001 0.000 0.268 339 Y C 1.750 177.639 175.900 -0.019 0.000 1.177 339 Y CA -0.175 57.911 58.100 -0.024 0.000 1.265 339 Y CB -0.205 38.189 38.460 -0.110 0.000 1.103 339 Y HN 0.439 nan 8.280 nan 0.000 0.522 340 G N 1.534 110.307 108.800 -0.046 0.000 2.598 340 G HA2 -0.359 3.602 3.960 0.001 0.000 0.244 340 G HA3 -0.359 3.602 3.960 0.001 0.000 0.244 340 G C -0.393 174.546 174.900 0.065 0.000 1.302 340 G CA -0.336 44.746 45.100 -0.030 0.000 0.903 340 G HN 0.626 nan 8.290 nan 0.000 0.575 341 N N -0.207 118.583 118.700 0.150 0.000 2.508 341 N HA 0.389 5.130 4.740 0.001 0.000 0.264 341 N C 1.322 176.961 175.510 0.215 0.000 1.216 341 N CA 0.172 53.354 53.050 0.220 0.000 0.943 341 N CB 1.113 39.779 38.487 0.298 0.000 1.113 341 N HN 1.050 nan 8.380 nan 0.000 0.447 342 L N 2.009 123.348 121.223 0.195 0.000 2.141 342 L HA 0.020 4.361 4.340 0.001 0.000 0.209 342 L C 1.679 178.687 176.870 0.230 0.000 1.094 342 L CA 1.292 56.252 54.840 0.200 0.000 0.763 342 L CB -0.913 41.223 42.059 0.129 0.000 0.908 342 L HN 0.825 nan 8.230 nan 0.000 0.437 343 L N -0.388 120.954 121.223 0.199 0.000 2.017 343 L HA -0.195 4.145 4.340 0.001 0.000 0.208 343 L C 2.083 179.058 176.870 0.175 0.000 1.073 343 L CA 1.971 56.921 54.840 0.184 0.000 0.745 343 L CB -1.008 41.153 42.059 0.171 0.000 0.894 343 L HN 0.309 nan 8.230 nan 0.000 0.432 344 D N -1.623 118.882 120.400 0.176 0.000 2.117 344 D HA -0.250 4.390 4.640 0.001 0.000 0.197 344 D C 2.034 178.437 176.300 0.171 0.000 0.987 344 D CA 1.530 55.622 54.000 0.154 0.000 0.829 344 D CB -0.361 40.524 40.800 0.142 0.000 0.961 344 D HN 0.453 nan 8.370 nan 0.000 0.460 345 Y N 1.617 121.981 120.300 0.107 0.000 2.114 345 Y HA -0.217 4.334 4.550 0.001 0.000 0.282 345 Y C 2.286 178.245 175.900 0.098 0.000 1.165 345 Y CA 1.403 59.565 58.100 0.103 0.000 1.148 345 Y CB -0.498 38.029 38.460 0.110 0.000 0.972 345 Y HN -0.090 nan 8.280 nan 0.000 0.504 346 L N -0.334 120.978 121.223 0.148 0.000 2.079 346 L HA -0.261 4.079 4.340 0.001 0.000 0.210 346 L C 2.547 179.461 176.870 0.074 0.000 1.081 346 L CA 1.702 56.599 54.840 0.096 0.000 0.752 346 L CB -0.459 41.675 42.059 0.126 0.000 0.896 346 L HN 0.150 nan 8.230 nan 0.000 0.433 347 R N -0.405 120.131 120.500 0.060 0.000 2.153 347 R HA -0.078 4.262 4.340 0.001 0.000 0.218 347 R C 1.641 177.927 176.300 -0.023 0.000 1.072 347 R CA 0.859 56.984 56.100 0.041 0.000 0.990 347 R CB 0.063 30.401 30.300 0.062 0.000 0.889 347 R HN 0.429 nan 8.270 nan 0.000 0.452 348 E N -0.306 119.859 120.200 -0.058 0.000 2.489 348 E HA 0.019 4.370 4.350 0.001 0.000 0.204 348 E C 0.312 176.812 176.600 -0.167 0.000 1.006 348 E CA -0.213 56.138 56.400 -0.081 0.000 0.936 348 E CB 0.510 30.196 29.700 -0.024 0.000 1.002 348 E HN 0.319 nan 8.360 nan 0.000 0.488 349 C N 1.125 120.253 119.300 -0.286 0.000 2.657 349 C HA 0.232 4.693 4.460 0.001 0.000 0.404 349 C C 0.773 175.621 174.990 -0.236 0.000 1.291 349 C CA -1.400 57.383 59.018 -0.391 0.000 2.218 349 C CB -0.038 27.323 27.740 -0.633 0.000 2.687 349 C HN 0.252 nan 8.230 nan 0.000 0.634 350 N N 2.057 120.647 118.700 -0.183 0.000 2.452 350 N HA 0.059 4.800 4.740 0.001 0.000 0.266 350 N C 0.999 176.429 175.510 -0.134 0.000 1.209 350 N CA 0.035 53.007 53.050 -0.130 0.000 0.929 350 N CB 0.418 38.859 38.487 -0.076 0.000 1.063 350 N HN 0.716 nan 8.380 nan 0.000 0.472 351 R N 2.366 122.760 120.500 -0.176 0.000 2.193 351 R HA -0.095 4.245 4.340 0.001 0.000 0.213 351 R C 1.825 178.069 176.300 -0.092 0.000 1.055 351 R CA 0.565 56.547 56.100 -0.197 0.000 0.995 351 R CB 0.064 30.127 30.300 -0.395 0.000 0.893 351 R HN 0.718 nan 8.270 nan 0.000 0.459 352 Q N 1.274 121.029 119.800 -0.075 0.000 2.084 352 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 352 Q C 1.946 177.933 176.000 -0.022 0.000 0.978 352 Q CA 1.632 57.410 55.803 -0.042 0.000 0.844 352 Q CB 0.132 28.848 28.738 -0.036 0.000 0.898 352 Q HN 0.347 nan 8.270 nan 0.000 0.426 353 E N -0.435 119.756 120.200 -0.015 0.000 2.015 353 E HA -0.098 4.253 4.350 0.001 0.000 0.191 353 E C 0.112 176.697 176.600 -0.024 0.000 0.991 353 E CA 1.080 57.490 56.400 0.017 0.000 0.802 353 E CB 0.290 30.025 29.700 0.059 0.000 0.759 353 E HN 0.184 nan 8.360 nan 0.000 0.447 354 V N 3.462 123.363 119.914 -0.023 0.000 2.071 354 V HA 0.050 4.171 4.120 0.001 0.000 0.254 354 V C 0.345 176.475 176.094 0.061 0.000 1.456 354 V CA -0.011 62.275 62.300 -0.023 0.000 1.383 354 V CB -0.363 31.491 31.823 0.051 0.000 1.433 354 V HN 0.259 nan 8.190 nan 0.000 0.499 355 S N 2.951 118.643 115.700 -0.015 0.000 2.661 355 S HA 0.580 5.051 4.470 0.001 0.000 0.265 355 S C 1.689 176.270 174.600 -0.032 0.000 1.225 355 S CA 0.034 58.237 58.200 0.005 0.000 0.986 355 S CB 1.491 64.672 63.200 -0.032 0.000 1.008 355 S HN 0.653 nan 8.310 nan 0.000 0.565 356 A N 0.297 123.088 122.820 -0.047 0.000 1.948 356 A HA -0.052 4.269 4.320 0.001 0.000 0.220 356 A C 2.136 179.637 177.584 -0.138 0.000 1.177 356 A CA 1.975 53.946 52.037 -0.109 0.000 0.636 356 A CB -1.480 17.446 19.000 -0.123 0.000 0.815 356 A HN 0.780 nan 8.150 nan 0.000 0.449 357 V N -0.626 119.215 119.914 -0.121 0.000 2.358 357 V HA -0.206 3.915 4.120 0.001 0.000 0.246 357 V C 2.539 178.592 176.094 -0.068 0.000 1.047 357 V CA 1.881 64.114 62.300 -0.113 0.000 1.035 357 V CB -0.757 31.008 31.823 -0.096 0.000 0.658 357 V HN 0.384 nan 8.190 nan 0.000 0.452 358 V N -0.066 119.795 119.914 -0.087 0.000 2.358 358 V HA -0.231 3.890 4.120 0.001 0.000 0.246 358 V C 2.329 178.393 176.094 -0.051 0.000 1.047 358 V CA 1.808 64.056 62.300 -0.086 0.000 1.035 358 V CB -0.581 31.063 31.823 -0.297 0.000 0.658 358 V HN 0.434 nan 8.190 nan 0.000 0.452 359 L N -0.612 120.545 121.223 -0.111 0.000 2.042 359 L HA -0.210 4.131 4.340 0.001 0.000 0.210 359 L C 2.503 179.295 176.870 -0.130 0.000 1.076 359 L CA 1.436 56.186 54.840 -0.151 0.000 0.749 359 L CB -0.719 41.194 42.059 -0.245 0.000 0.893 359 L HN 0.352 nan 8.230 nan 0.000 0.432 360 L N -0.864 120.294 121.223 -0.108 0.000 2.012 360 L HA -0.284 4.056 4.340 0.001 0.000 0.210 360 L C 2.544 179.363 176.870 -0.086 0.000 1.073 360 L CA 1.816 56.591 54.840 -0.108 0.000 0.748 360 L CB -0.832 41.182 42.059 -0.074 0.000 0.891 360 L HN 0.184 nan 8.230 nan 0.000 0.431 361 Y N -0.149 120.073 120.300 -0.131 0.000 2.207 361 Y HA -0.263 4.288 4.550 0.001 0.000 0.287 361 Y C 2.328 178.179 175.900 -0.081 0.000 1.156 361 Y CA 2.117 60.167 58.100 -0.083 0.000 1.182 361 Y CB -0.399 38.042 38.460 -0.033 0.000 0.979 361 Y HN 0.256 nan 8.280 nan 0.000 0.521 362 M N -0.688 118.799 119.600 -0.188 0.000 2.099 362 M HA -0.160 4.321 4.480 0.001 0.000 0.262 362 M C 2.499 178.680 176.300 -0.198 0.000 1.067 362 M CA 1.679 56.832 55.300 -0.246 0.000 1.124 362 M CB -0.623 31.900 32.600 -0.129 0.000 1.353 362 M HN 0.343 nan 8.290 nan 0.000 0.410 363 A N 0.165 122.854 122.820 -0.219 0.000 1.902 363 A HA -0.156 4.165 4.320 0.001 0.000 0.217 363 A C 2.195 179.587 177.584 -0.321 0.000 1.181 363 A CA 2.301 54.193 52.037 -0.242 0.000 0.623 363 A CB -1.227 17.514 19.000 -0.432 0.000 0.818 363 A HN 0.474 nan 8.150 nan 0.000 0.443 364 T N 0.147 114.402 114.554 -0.498 0.000 2.684 364 T HA -0.218 4.133 4.350 0.001 0.000 0.267 364 T C 2.057 176.791 174.700 0.057 0.000 1.036 364 T CA 1.828 63.798 62.100 -0.217 0.000 1.148 364 T CB -0.331 68.500 68.868 -0.063 0.000 0.863 364 T HN 0.635 nan 8.240 nan 0.000 0.436 365 Q N 0.151 119.909 119.800 -0.071 0.000 2.096 365 Q HA -0.033 4.307 4.340 0.001 0.000 0.204 365 Q C 2.379 178.366 176.000 -0.022 0.000 0.982 365 Q CA 1.277 57.040 55.803 -0.066 0.000 0.850 365 Q CB -0.402 28.182 28.738 -0.257 0.000 0.901 365 Q HN 0.528 nan 8.270 nan 0.000 0.422 366 I N 0.658 121.229 120.570 0.002 0.000 2.226 366 I HA -0.276 3.895 4.170 0.001 0.000 0.245 366 I C 2.602 178.710 176.117 -0.014 0.000 1.100 366 I CA 1.293 62.621 61.300 0.047 0.000 1.374 366 I CB -0.361 37.764 38.000 0.209 0.000 1.057 366 I HN 0.228 nan 8.210 nan 0.000 0.413 367 S N -0.246 115.493 115.700 0.066 0.000 2.399 367 S HA -0.150 4.320 4.470 0.001 0.000 0.231 367 S C 2.090 176.639 174.600 -0.086 0.000 1.022 367 S CA 1.438 59.607 58.200 -0.052 0.000 0.983 367 S CB -0.496 62.865 63.200 0.268 0.000 0.803 367 S HN 0.336 nan 8.310 nan 0.000 0.480 368 S N 2.491 118.151 115.700 -0.067 0.000 2.356 368 S HA 0.043 4.514 4.470 0.001 0.000 0.223 368 S C 2.400 176.761 174.600 -0.399 0.000 1.032 368 S CA 1.161 59.207 58.200 -0.258 0.000 1.005 368 S CB -0.984 62.178 63.200 -0.063 0.000 0.867 368 S HN 0.816 nan 8.310 nan 0.000 0.449 369 A N 1.798 124.365 122.820 -0.422 0.000 1.908 369 A HA -0.115 4.205 4.320 0.001 0.000 0.218 369 A C 2.114 179.432 177.584 -0.442 0.000 1.181 369 A CA 1.595 53.278 52.037 -0.590 0.000 0.627 369 A CB -0.537 18.283 19.000 -0.300 0.000 0.818 369 A HN 0.374 nan 8.150 nan 0.000 0.445 370 M N -0.795 118.499 119.600 -0.510 0.000 2.254 370 M HA -0.067 4.414 4.480 0.001 0.000 0.265 370 M C 1.984 177.950 176.300 -0.557 0.000 1.066 370 M CA 1.528 56.341 55.300 -0.812 0.000 1.123 370 M CB -1.313 30.191 32.600 -1.826 0.000 1.388 370 M HN 0.719 nan 8.290 nan 0.000 0.425 371 E N -0.268 119.755 120.200 -0.295 0.000 2.077 371 E HA -0.259 4.092 4.350 0.001 0.000 0.193 371 E C 2.068 178.647 176.600 -0.036 0.000 0.989 371 E CA 1.336 57.710 56.400 -0.044 0.000 0.800 371 E CB -0.238 29.450 29.700 -0.020 0.000 0.746 371 E HN 0.484 nan 8.360 nan 0.000 0.452 372 Y N 1.231 121.392 120.300 -0.233 0.000 2.114 372 Y HA -0.214 4.336 4.550 0.001 0.000 0.284 372 Y C 2.030 177.887 175.900 -0.071 0.000 1.143 372 Y CA 1.834 59.840 58.100 -0.157 0.000 1.135 372 Y CB -0.293 37.981 38.460 -0.310 0.000 0.980 372 Y HN 0.026 nan 8.280 nan 0.000 0.499 373 L N 0.285 121.469 121.223 -0.065 0.000 2.042 373 L HA -0.254 4.086 4.340 0.001 0.000 0.210 373 L C 2.580 179.454 176.870 0.007 0.000 1.076 373 L CA 2.034 56.861 54.840 -0.022 0.000 0.749 373 L CB -0.709 41.352 42.059 0.003 0.000 0.893 373 L HN 0.387 nan 8.230 nan 0.000 0.432 374 E N 0.747 120.949 120.200 0.003 0.000 2.058 374 E HA -0.299 4.052 4.350 0.001 0.000 0.194 374 E C 2.260 178.858 176.600 -0.003 0.000 0.997 374 E CA 1.514 57.956 56.400 0.072 0.000 0.801 374 E CB 0.018 29.825 29.700 0.177 0.000 0.746 374 E HN 0.285 nan 8.360 nan 0.000 0.450 375 K N 0.153 120.520 120.400 -0.055 0.000 2.103 375 K HA -0.133 4.188 4.320 0.001 0.000 0.207 375 K C 1.672 178.190 176.600 -0.136 0.000 1.048 375 K CA 1.200 57.435 56.287 -0.086 0.000 0.930 375 K CB 0.147 32.591 32.500 -0.094 0.000 0.716 375 K HN -0.044 nan 8.250 nan 0.000 0.444 376 K N 0.872 121.152 120.400 -0.200 0.000 2.487 376 K HA 0.021 4.341 4.320 0.001 0.000 0.192 376 K C -0.049 176.405 176.600 -0.244 0.000 1.027 376 K CA 0.185 56.362 56.287 -0.183 0.000 1.054 376 K CB 0.017 32.443 32.500 -0.125 0.000 0.824 376 K HN 0.271 nan 8.250 nan 0.000 0.510 377 N N 0.297 118.893 118.700 -0.173 0.000 2.754 377 N HA -0.190 4.551 4.740 0.001 0.000 0.248 377 N C -0.707 174.611 175.510 -0.320 0.000 1.093 377 N CA 0.825 53.750 53.050 -0.207 0.000 0.699 377 N CB -1.754 36.595 38.487 -0.231 0.000 1.016 377 N HN 0.125 nan 8.380 nan 0.000 0.552 378 F N 0.585 120.500 119.950 -0.058 0.000 2.440 378 F HA 0.657 5.185 4.527 0.001 0.000 0.328 378 F C 1.290 177.091 175.800 0.003 0.000 1.070 378 F CA -1.054 56.921 58.000 -0.042 0.000 1.011 378 F CB 1.171 40.130 39.000 -0.068 0.000 1.226 378 F HN -0.012 nan 8.300 nan 0.000 0.491 379 I N -1.322 119.392 120.570 0.240 0.000 2.740 379 I HA 0.398 4.568 4.170 0.001 0.000 0.303 379 I C 0.263 176.479 176.117 0.166 0.000 1.044 379 I CA -0.646 60.777 61.300 0.204 0.000 1.064 379 I CB 1.978 40.094 38.000 0.193 0.000 1.249 379 I HN 0.632 nan 8.210 nan 0.000 0.433 380 H N 4.370 123.500 119.070 0.100 0.000 2.306 380 H HA 0.185 4.742 4.556 0.001 0.000 0.307 380 H C 0.916 176.263 175.328 0.033 0.000 1.061 380 H CA 2.029 58.100 56.048 0.038 0.000 1.359 380 H CB 0.451 30.231 29.762 0.030 0.000 1.407 380 H HN 0.849 nan 8.280 nan 0.000 0.517 381 R N -0.948 119.741 120.500 0.315 0.000 3.405 381 R HA -0.156 4.185 4.340 0.001 0.000 0.458 381 R C -0.557 175.893 176.300 0.249 0.000 0.589 381 R CA 1.277 57.495 56.100 0.198 0.000 1.480 381 R CB -1.331 28.911 30.300 -0.096 0.000 2.107 381 R HN 0.362 nan 8.270 nan 0.000 0.379 382 D N 0.416 121.085 120.400 0.448 0.000 3.100 382 D HA 0.152 4.793 4.640 0.001 0.000 0.350 382 D C -1.216 175.155 176.300 0.118 0.000 1.310 382 D CA -0.366 53.801 54.000 0.280 0.000 0.741 382 D CB 0.304 41.230 40.800 0.210 0.000 1.248 382 D HN 0.028 nan 8.370 nan 0.000 0.527 383 L N 1.627 122.833 121.223 -0.028 0.000 2.410 383 L HA 0.691 5.032 4.340 0.001 0.000 0.273 383 L C -0.383 176.477 176.870 -0.016 0.000 1.152 383 L CA 0.385 55.076 54.840 -0.249 0.000 0.855 383 L CB 0.609 42.603 42.059 -0.107 0.000 1.129 383 L HN 0.301 nan 8.230 nan 0.000 0.463 384 A N 3.668 126.447 122.820 -0.068 0.000 2.549 384 A HA 0.628 4.949 4.320 0.001 0.000 0.291 384 A C 0.374 177.970 177.584 0.019 0.000 1.034 384 A CA -0.152 51.859 52.037 -0.043 0.000 0.655 384 A CB -0.078 18.557 19.000 -0.608 0.000 1.299 384 A HN 1.094 nan 8.150 nan 0.000 0.427 385 A N 0.588 123.488 122.820 0.133 0.000 1.978 385 A HA -0.142 4.178 4.320 0.001 0.000 0.220 385 A C 1.915 179.571 177.584 0.120 0.000 1.170 385 A CA 2.092 54.208 52.037 0.132 0.000 0.636 385 A CB -0.642 18.470 19.000 0.188 0.000 0.810 385 A HN 1.180 nan 8.150 nan 0.000 0.448 386 R N -1.014 119.535 120.500 0.081 0.000 2.189 386 R HA -0.008 4.333 4.340 0.001 0.000 0.223 386 R C 0.467 176.934 176.300 0.279 0.000 1.092 386 R CA 1.466 57.654 56.100 0.146 0.000 0.989 386 R CB -0.407 29.929 30.300 0.061 0.000 0.876 386 R HN 0.291 nan 8.270 nan 0.000 0.457 387 N N 0.121 118.888 118.700 0.113 0.000 2.279 387 N HA 0.137 4.877 4.740 0.001 0.000 0.226 387 N C -1.014 174.402 175.510 -0.157 0.000 1.126 387 N CA -0.072 52.935 53.050 -0.073 0.000 0.846 387 N CB 0.498 38.908 38.487 -0.129 0.000 1.050 387 N HN 0.175 nan 8.380 nan 0.000 0.502 388 C N 0.285 119.611 119.300 0.043 0.000 2.667 388 C HA 0.627 5.088 4.460 0.001 0.000 0.323 388 C C 0.161 175.220 174.990 0.114 0.000 1.214 388 C CA -0.885 58.143 59.018 0.016 0.000 1.721 388 C CB 1.493 29.242 27.740 0.014 0.000 2.275 388 C HN 0.148 nan 8.230 nan 0.000 0.491 389 L N 1.391 122.646 121.223 0.053 0.000 2.323 389 L HA 0.827 5.168 4.340 0.001 0.000 0.265 389 L C -0.878 175.968 176.870 -0.040 0.000 1.012 389 L CA -0.643 54.219 54.840 0.037 0.000 0.820 389 L CB 1.786 43.857 42.059 0.020 0.000 1.334 389 L HN 0.334 nan 8.230 nan 0.000 0.427 390 V N 0.751 120.619 119.914 -0.078 0.000 2.487 390 V HA 0.743 4.864 4.120 0.001 0.000 0.298 390 V C 0.316 176.377 176.094 -0.054 0.000 1.028 390 V CA -0.332 61.881 62.300 -0.146 0.000 0.860 390 V CB 1.444 33.010 31.823 -0.429 0.000 0.991 390 V HN 0.920 nan 8.190 nan 0.000 0.427 391 G N 2.806 111.600 108.800 -0.011 0.000 3.119 391 G HA2 0.621 4.581 3.960 0.001 0.000 0.206 391 G HA3 0.621 4.581 3.960 0.001 0.000 0.206 391 G C -0.716 174.285 174.900 0.168 0.000 1.313 391 G CA -0.602 44.531 45.100 0.055 0.000 1.010 391 G HN 0.580 nan 8.290 nan 0.000 0.578 392 E N 0.799 121.076 120.200 0.127 0.000 2.413 392 E HA 0.171 4.521 4.350 0.001 0.000 0.263 392 E C 0.134 176.740 176.600 0.011 0.000 1.015 392 E CA 0.276 56.753 56.400 0.128 0.000 0.916 392 E CB 0.209 29.957 29.700 0.080 0.000 0.947 392 E HN 0.403 nan 8.360 nan 0.000 0.440 393 N N 2.647 121.269 118.700 -0.130 0.000 2.754 393 N HA -0.244 4.497 4.740 0.001 0.000 0.248 393 N C -0.915 174.496 175.510 -0.166 0.000 1.093 393 N CA 1.234 54.126 53.050 -0.262 0.000 0.699 393 N CB -1.851 36.599 38.487 -0.062 0.000 1.016 393 N HN 0.812 nan 8.380 nan 0.000 0.552 394 H N -3.844 115.280 119.070 0.090 0.000 2.899 394 H HA -0.210 4.347 4.556 0.001 0.000 0.282 394 H C 0.562 175.906 175.328 0.026 0.000 1.198 394 H CA 0.707 56.795 56.048 0.066 0.000 1.140 394 H CB -1.318 28.564 29.762 0.201 0.000 1.317 394 H HN 0.363 nan 8.280 nan 0.000 0.375 395 L N 1.070 122.342 121.223 0.082 0.000 2.499 395 L HA 0.322 4.662 4.340 0.001 0.000 0.273 395 L C -0.068 176.747 176.870 -0.090 0.000 1.195 395 L CA 0.144 54.976 54.840 -0.013 0.000 0.882 395 L CB 0.746 42.814 42.059 0.016 0.000 1.133 395 L HN 0.123 nan 8.230 nan 0.000 0.483 396 V N 5.600 125.422 119.914 -0.154 0.000 2.656 396 V HA 0.552 4.673 4.120 0.001 0.000 0.307 396 V C -0.283 175.755 176.094 -0.092 0.000 1.051 396 V CA -0.896 61.329 62.300 -0.125 0.000 0.893 396 V CB 1.891 33.625 31.823 -0.149 0.000 0.999 396 V HN 0.756 nan 8.190 nan 0.000 0.426 397 K N 2.905 123.264 120.400 -0.068 0.000 2.378 397 K HA 0.675 4.995 4.320 0.001 0.000 0.252 397 K C -1.264 175.294 176.600 -0.070 0.000 0.931 397 K CA -0.815 55.435 56.287 -0.061 0.000 0.794 397 K CB 2.781 35.247 32.500 -0.055 0.000 1.181 397 K HN 0.396 nan 8.250 nan 0.000 0.425 398 V N 2.227 122.092 119.914 -0.081 0.000 2.583 398 V HA 0.406 4.527 4.120 0.001 0.000 0.287 398 V C 0.201 176.218 176.094 -0.129 0.000 1.051 398 V CA -0.076 62.166 62.300 -0.097 0.000 1.010 398 V CB 1.061 32.830 31.823 -0.090 0.000 0.988 398 V HN 0.969 nan 8.190 nan 0.000 0.478 399 A N 3.620 126.308 122.820 -0.221 0.000 2.443 399 A HA 0.855 5.176 4.320 0.001 0.000 0.278 399 A C -1.111 176.244 177.584 -0.382 0.000 1.252 399 A CA -0.500 51.296 52.037 -0.401 0.000 0.816 399 A CB 1.837 20.384 19.000 -0.756 0.000 1.369 399 A HN 0.687 nan 8.150 nan 0.000 0.446 400 D N -0.816 119.273 120.400 -0.519 0.000 2.375 400 D HA 0.411 5.052 4.640 0.001 0.000 0.241 400 D C -0.865 175.274 176.300 -0.268 0.000 1.361 400 D CA -0.279 53.496 54.000 -0.376 0.000 0.995 400 D CB 0.239 40.794 40.800 -0.408 0.000 1.312 400 D HN 0.288 nan 8.370 nan 0.000 0.576 401 F N 1.631 121.596 119.950 0.025 0.000 2.765 401 F HA 0.248 4.776 4.527 0.001 0.000 0.302 401 F C 1.946 177.757 175.800 0.019 0.000 1.111 401 F CA -0.044 57.983 58.000 0.045 0.000 1.359 401 F CB 0.650 39.760 39.000 0.183 0.000 1.097 401 F HN 0.605 nan 8.300 nan 0.000 0.577 402 G N 1.740 110.602 108.800 0.103 0.000 2.333 402 G HA2 -0.284 3.677 3.960 0.001 0.000 0.296 402 G HA3 -0.284 3.677 3.960 0.001 0.000 0.296 402 G C 0.593 175.477 174.900 -0.026 0.000 1.059 402 G CA 0.076 45.181 45.100 0.009 0.000 1.050 402 G HN 0.458 nan 8.290 nan 0.000 0.508 403 L N 0.582 121.771 121.223 -0.056 0.000 2.341 403 L HA -0.021 4.320 4.340 0.001 0.000 0.214 403 L C 2.995 179.534 176.870 -0.551 0.000 1.115 403 L CA 1.348 56.098 54.840 -0.150 0.000 0.820 403 L CB -0.392 41.696 42.059 0.048 0.000 0.944 403 L HN 0.626 nan 8.230 nan 0.000 0.452 404 S N 0.610 115.821 115.700 -0.815 0.000 2.387 404 S HA -0.241 4.230 4.470 0.001 0.000 0.230 404 S C 1.875 176.153 174.600 -0.537 0.000 1.035 404 S CA 1.125 58.612 58.200 -1.189 0.000 1.014 404 S CB -0.295 62.529 63.200 -0.626 0.000 0.836 404 S HN 0.470 nan 8.310 nan 0.000 0.466 405 R N 0.148 120.478 120.500 -0.282 0.000 2.507 405 R HA 0.472 4.812 4.340 0.001 0.000 0.298 405 R C 1.056 177.300 176.300 -0.094 0.000 0.999 405 R CA -0.042 55.979 56.100 -0.130 0.000 1.082 405 R CB 0.110 30.366 30.300 -0.073 0.000 1.246 405 R HN 0.429 nan 8.270 nan 0.000 0.553 406 L N -0.676 120.474 121.223 -0.122 0.000 2.453 406 L HA 0.300 4.641 4.340 0.001 0.000 0.190 406 L C 1.124 177.960 176.870 -0.056 0.000 1.093 406 L CA -0.157 54.639 54.840 -0.073 0.000 0.834 406 L CB -0.115 41.905 42.059 -0.066 0.000 1.090 406 L HN 0.158 nan 8.230 nan 0.000 0.489 407 M N 1.583 121.150 119.600 -0.055 0.000 2.290 407 M HA 0.010 4.490 4.480 0.001 0.000 0.356 407 M C -0.171 176.162 176.300 0.055 0.000 1.448 407 M CA 0.641 55.954 55.300 0.021 0.000 0.993 407 M CB 0.445 33.130 32.600 0.141 0.000 1.934 407 M HN 0.098 nan 8.290 nan 0.000 0.461 408 T N 3.857 118.437 114.554 0.042 0.000 2.874 408 T HA 0.722 5.073 4.350 0.001 0.000 0.281 408 T C 0.246 174.994 174.700 0.080 0.000 0.994 408 T CA 0.212 62.344 62.100 0.053 0.000 1.015 408 T CB 1.362 70.247 68.868 0.029 0.000 1.028 408 T HN 1.079 nan 8.240 nan 0.000 0.523 409 G N 1.672 110.520 108.800 0.080 0.000 2.610 409 G HA2 -0.122 3.839 3.960 0.001 0.000 0.304 409 G HA3 -0.122 3.839 3.960 0.001 0.000 0.304 409 G C -0.388 174.580 174.900 0.113 0.000 1.309 409 G CA -0.017 45.137 45.100 0.089 0.000 0.906 409 G HN 0.885 nan 8.290 nan 0.000 0.521 410 D N -1.487 118.981 120.400 0.114 0.000 2.388 410 D HA 0.297 4.938 4.640 0.001 0.000 0.221 410 D C 1.705 178.088 176.300 0.138 0.000 1.133 410 D CA 1.105 55.179 54.000 0.124 0.000 0.831 410 D CB 0.196 41.057 40.800 0.101 0.000 0.962 410 D HN 0.441 nan 8.370 nan 0.000 0.502 411 T N -0.328 114.306 114.554 0.134 0.000 2.635 411 T HA -0.157 4.194 4.350 0.001 0.000 0.267 411 T C 0.016 174.682 174.700 -0.058 0.000 1.040 411 T CA 1.244 63.375 62.100 0.051 0.000 1.156 411 T CB -0.372 68.466 68.868 -0.050 0.000 0.863 411 T HN 0.268 nan 8.240 nan 0.000 0.430 412 Y N 1.490 121.859 120.300 0.114 0.000 2.341 412 Y HA 0.494 5.045 4.550 0.001 0.000 0.337 412 Y C 0.670 176.652 175.900 0.136 0.000 1.014 412 Y CA -1.063 57.116 58.100 0.132 0.000 1.111 412 Y CB 1.361 39.877 38.460 0.092 0.000 1.194 412 Y HN 0.066 nan 8.280 nan 0.000 0.462 413 T N -0.873 113.861 114.554 0.301 0.000 2.901 413 T HA 0.821 5.172 4.350 0.001 0.000 0.293 413 T C -0.383 174.462 174.700 0.241 0.000 1.084 413 T CA -1.236 60.996 62.100 0.220 0.000 1.008 413 T CB 1.452 70.411 68.868 0.152 0.000 1.170 413 T HN 0.794 nan 8.240 nan 0.000 0.509 414 A N 1.480 124.405 122.820 0.175 0.000 2.524 414 A HA 0.490 4.811 4.320 0.001 0.000 0.250 414 A C -0.056 177.627 177.584 0.165 0.000 1.078 414 A CA 0.251 52.383 52.037 0.160 0.000 0.761 414 A CB -0.941 18.113 19.000 0.091 0.000 1.012 414 A HN 1.223 nan 8.150 nan 0.000 0.500 415 H N 0.897 119.982 119.070 0.025 0.000 3.137 415 H HA 0.458 5.015 4.556 0.001 0.000 0.336 415 H C 0.043 175.256 175.328 -0.192 0.000 1.055 415 H CA 0.441 56.379 56.048 -0.183 0.000 1.349 415 H CB 1.023 30.517 29.762 -0.447 0.000 1.939 415 H HN 1.893 nan 8.280 nan 0.000 0.487 416 A N 3.167 125.629 122.820 -0.597 0.000 2.745 416 A HA 0.003 4.324 4.320 0.001 0.000 0.296 416 A C 1.843 179.399 177.584 -0.048 0.000 1.500 416 A CA 1.741 53.559 52.037 -0.366 0.000 0.766 416 A CB -2.247 16.484 19.000 -0.448 0.000 1.030 416 A HN 2.349 nan 8.150 nan 0.000 0.489 417 G N -3.712 105.081 108.800 -0.011 0.000 2.179 417 G HA2 0.236 4.197 3.960 0.001 0.000 0.260 417 G HA3 0.236 4.197 3.960 0.001 0.000 0.260 417 G C 0.710 175.679 174.900 0.116 0.000 0.977 417 G CA 1.341 46.470 45.100 0.048 0.000 0.641 417 G HN 2.664 nan 8.290 nan 0.000 0.533 418 A N -0.967 121.985 122.820 0.219 0.000 2.475 418 A HA 0.866 5.187 4.320 0.001 0.000 0.281 418 A C -0.620 177.176 177.584 0.353 0.000 1.263 418 A CA -0.573 51.623 52.037 0.265 0.000 0.776 418 A CB 1.132 20.314 19.000 0.305 0.000 1.347 418 A HN 0.185 nan 8.150 nan 0.000 0.443 419 K N 0.668 121.249 120.400 0.301 0.000 2.265 419 K HA 0.548 4.869 4.320 0.001 0.000 0.267 419 K C -1.828 175.068 176.600 0.494 0.000 0.994 419 K CA 0.301 56.802 56.287 0.357 0.000 0.860 419 K CB 0.982 33.596 32.500 0.190 0.000 1.099 419 K HN 0.526 nan 8.250 nan 0.000 0.448 420 F N 3.659 123.791 119.950 0.304 0.000 2.480 420 F HA 0.294 4.822 4.527 0.001 0.000 0.329 420 F C -1.685 174.260 175.800 0.241 0.000 1.091 420 F CA -2.382 55.799 58.000 0.302 0.000 0.972 420 F CB 2.204 41.310 39.000 0.178 0.000 1.150 420 F HN 0.262 nan 8.300 nan 0.000 0.467 421 P HA 0.091 nan 4.420 nan 0.000 0.256 421 P C 0.795 178.266 177.300 0.285 0.000 1.689 421 P CA -0.026 63.062 63.100 -0.021 0.000 1.124 421 P CB 0.125 31.575 31.700 -0.417 0.000 1.766 422 I N 2.519 123.230 120.570 0.234 0.000 2.194 422 I HA -0.244 3.926 4.170 0.001 0.000 0.246 422 I C 1.823 178.021 176.117 0.135 0.000 1.093 422 I CA 1.766 63.147 61.300 0.136 0.000 1.355 422 I CB -1.079 36.938 38.000 0.028 0.000 1.046 422 I HN 0.326 nan 8.210 nan 0.000 0.413 423 K N -1.086 119.432 120.400 0.197 0.000 2.504 423 K HA -0.115 4.206 4.320 0.001 0.000 0.195 423 K C 1.629 178.266 176.600 0.062 0.000 1.036 423 K CA 0.566 56.875 56.287 0.037 0.000 0.984 423 K CB 0.049 32.509 32.500 -0.067 0.000 0.788 423 K HN 0.450 nan 8.250 nan 0.000 0.488 424 W N 1.102 122.510 121.300 0.180 0.000 3.127 424 W HA 0.121 4.782 4.660 0.001 0.000 0.344 424 W C -0.082 176.618 176.519 0.302 0.000 1.151 424 W CA -0.174 57.334 57.345 0.271 0.000 1.765 424 W CB 0.662 30.238 29.460 0.194 0.000 1.085 424 W HN -0.206 nan 8.180 nan 0.000 0.596 425 T N 1.547 116.307 114.554 0.343 0.000 2.806 425 T HA 0.485 4.836 4.350 0.001 0.000 0.290 425 T C 0.413 174.948 174.700 -0.274 0.000 0.966 425 T CA -0.288 61.909 62.100 0.161 0.000 1.060 425 T CB 1.888 70.891 68.868 0.223 0.000 0.927 425 T HN -0.018 nan 8.240 nan 0.000 0.485 426 A N 5.254 127.797 122.820 -0.462 0.000 2.483 426 A HA 0.339 4.659 4.320 0.001 0.000 0.238 426 A C -1.226 175.863 177.584 -0.824 0.000 1.070 426 A CA -1.072 50.323 52.037 -1.070 0.000 0.770 426 A CB -0.127 18.549 19.000 -0.541 0.000 1.008 426 A HN 0.527 nan 8.150 nan 0.000 0.497 427 P HA -0.187 nan 4.420 nan 0.000 0.216 427 P C 1.366 178.490 177.300 -0.294 0.000 1.150 427 P CA 1.549 64.274 63.100 -0.626 0.000 0.837 427 P CB 0.128 31.067 31.700 -1.269 0.000 0.786 428 E N -0.313 119.634 120.200 -0.423 0.000 2.268 428 E HA -0.087 4.264 4.350 0.001 0.000 0.195 428 E C 1.498 178.005 176.600 -0.154 0.000 0.995 428 E CA 1.312 57.623 56.400 -0.147 0.000 0.836 428 E CB -1.062 28.510 29.700 -0.214 0.000 0.763 428 E HN 0.159 nan 8.360 nan 0.000 0.491 429 S N 1.204 116.688 115.700 -0.360 0.000 2.371 429 S HA 0.033 4.503 4.470 0.001 0.000 0.224 429 S C 2.151 176.646 174.600 -0.174 0.000 1.029 429 S CA 0.806 58.686 58.200 -0.533 0.000 0.978 429 S CB -0.231 62.387 63.200 -0.969 0.000 0.833 429 S HN 0.191 nan 8.310 nan 0.000 0.466 430 L N 0.851 121.974 121.223 -0.167 0.000 2.056 430 L HA -0.060 4.281 4.340 0.001 0.000 0.207 430 L C 2.629 179.414 176.870 -0.141 0.000 1.078 430 L CA 1.341 56.051 54.840 -0.217 0.000 0.749 430 L CB -0.450 41.451 42.059 -0.263 0.000 0.901 430 L HN 0.346 nan 8.230 nan 0.000 0.433 431 A N -1.903 120.786 122.820 -0.220 0.000 1.997 431 A HA 0.001 4.322 4.320 0.001 0.000 0.212 431 A C 1.333 178.548 177.584 -0.616 0.000 1.178 431 A CA 0.611 52.353 52.037 -0.492 0.000 0.698 431 A CB -0.100 18.571 19.000 -0.548 0.000 0.842 431 A HN 0.429 nan 8.150 nan 0.000 0.458 432 Y N -1.723 118.536 120.300 -0.069 0.000 2.588 432 Y HA 0.236 4.787 4.550 0.001 0.000 0.247 432 Y C 0.768 176.667 175.900 -0.002 0.000 1.157 432 Y CA -0.258 57.820 58.100 -0.037 0.000 1.215 432 Y CB 0.311 38.746 38.460 -0.041 0.000 1.245 432 Y HN 0.368 nan 8.280 nan 0.000 0.534 433 N N 1.238 120.008 118.700 0.116 0.000 2.725 433 N HA -0.245 4.496 4.740 0.001 0.000 0.249 433 N C -0.554 175.078 175.510 0.202 0.000 1.103 433 N CA 0.591 53.776 53.050 0.224 0.000 0.707 433 N CB -0.674 37.966 38.487 0.255 0.000 1.043 433 N HN 0.177 nan 8.380 nan 0.000 0.553 434 K N 0.775 121.178 120.400 0.005 0.000 2.253 434 K HA 0.464 4.785 4.320 0.001 0.000 0.277 434 K C -1.237 175.249 176.600 -0.190 0.000 1.053 434 K CA -0.217 56.070 56.287 0.000 0.000 0.892 434 K CB -0.011 32.477 32.500 -0.020 0.000 1.102 434 K HN 0.136 nan 8.250 nan 0.000 0.469 435 F N 2.415 122.413 119.950 0.080 0.000 2.495 435 F HA 0.549 5.076 4.527 0.001 0.000 0.327 435 F C 0.408 176.251 175.800 0.071 0.000 1.103 435 F CA -0.129 57.920 58.000 0.081 0.000 0.949 435 F CB 2.123 41.172 39.000 0.081 0.000 1.142 435 F HN 0.689 nan 8.300 nan 0.000 0.457 436 S N 1.860 117.705 115.700 0.241 0.000 2.672 436 S HA 0.365 4.836 4.470 0.001 0.000 0.271 436 S C 0.115 174.836 174.600 0.201 0.000 1.171 436 S CA -0.767 57.538 58.200 0.174 0.000 0.817 436 S CB 0.921 64.180 63.200 0.098 0.000 1.150 436 S HN 0.516 nan 8.310 nan 0.000 0.478 437 I N 1.436 122.113 120.570 0.178 0.000 2.423 437 I HA -0.039 4.131 4.170 0.001 0.000 0.254 437 I C 1.948 178.184 176.117 0.197 0.000 1.151 437 I CA 1.618 63.062 61.300 0.240 0.000 1.421 437 I CB -0.354 37.777 38.000 0.220 0.000 1.079 437 I HN 0.598 nan 8.210 nan 0.000 0.431 438 K N 0.258 120.722 120.400 0.107 0.000 2.217 438 K HA -0.007 4.314 4.320 0.001 0.000 0.202 438 K C 2.254 178.936 176.600 0.137 0.000 1.051 438 K CA 1.348 57.673 56.287 0.063 0.000 0.952 438 K CB -0.640 31.877 32.500 0.028 0.000 0.736 438 K HN 0.559 nan 8.250 nan 0.000 0.453 439 S N 1.003 116.798 115.700 0.159 0.000 2.406 439 S HA -0.084 4.387 4.470 0.001 0.000 0.228 439 S C 1.424 176.229 174.600 0.342 0.000 1.020 439 S CA 0.805 59.118 58.200 0.188 0.000 0.965 439 S CB -0.086 63.150 63.200 0.061 0.000 0.798 439 S HN 0.111 nan 8.310 nan 0.000 0.488 440 D N 1.818 122.442 120.400 0.373 0.000 2.144 440 D HA -0.021 4.620 4.640 0.001 0.000 0.199 440 D C 2.076 178.715 176.300 0.565 0.000 0.984 440 D CA 0.802 55.101 54.000 0.498 0.000 0.834 440 D CB -0.494 40.647 40.800 0.568 0.000 0.955 440 D HN 0.312 nan 8.370 nan 0.000 0.465 441 V N 0.897 120.969 119.914 0.264 0.000 2.343 441 V HA -0.211 3.910 4.120 0.001 0.000 0.247 441 V C 2.192 178.455 176.094 0.282 0.000 1.051 441 V CA 1.332 63.624 62.300 -0.015 0.000 1.036 441 V CB -0.472 31.140 31.823 -0.352 0.000 0.654 441 V HN 0.394 nan 8.190 nan 0.000 0.451 442 W N 1.167 122.581 121.300 0.190 0.000 2.333 442 W HA -0.274 4.387 4.660 0.001 0.000 0.316 442 W C 2.517 179.289 176.519 0.421 0.000 1.215 442 W CA 2.613 60.145 57.345 0.311 0.000 1.278 442 W CB -0.577 29.020 29.460 0.227 0.000 1.154 442 W HN 0.301 nan 8.180 nan 0.000 0.486 443 A N 0.212 123.472 122.820 0.733 0.000 1.908 443 A HA -0.262 4.058 4.320 0.001 0.000 0.218 443 A C 1.934 179.843 177.584 0.542 0.000 1.181 443 A CA 1.743 54.178 52.037 0.664 0.000 0.627 443 A CB -1.653 17.695 19.000 0.580 0.000 0.818 443 A HN 0.393 nan 8.150 nan 0.000 0.445 444 F N 1.267 121.452 119.950 0.392 0.000 2.126 444 F HA -0.108 4.420 4.527 0.001 0.000 0.299 444 F C 2.288 178.218 175.800 0.218 0.000 1.096 444 F CA 1.581 59.780 58.000 0.332 0.000 1.255 444 F CB -0.706 38.571 39.000 0.462 0.000 0.997 444 F HN 0.204 nan 8.300 nan 0.000 0.479 445 G N -0.092 108.747 108.800 0.066 0.000 2.440 445 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 445 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 445 G C 1.727 176.675 174.900 0.080 0.000 1.154 445 G CA 1.302 46.227 45.100 -0.292 0.000 0.767 445 G HN 0.357 nan 8.290 nan 0.000 0.552 446 V N 0.890 121.044 119.914 0.400 0.000 2.343 446 V HA -0.130 3.991 4.120 0.001 0.000 0.247 446 V C 2.658 178.902 176.094 0.250 0.000 1.051 446 V CA 1.548 64.017 62.300 0.282 0.000 1.036 446 V CB -0.565 31.242 31.823 -0.027 0.000 0.654 446 V HN 0.358 nan 8.190 nan 0.000 0.451 447 L N 0.006 121.372 121.223 0.239 0.000 2.042 447 L HA -0.144 4.197 4.340 0.001 0.000 0.210 447 L C 2.200 179.055 176.870 -0.025 0.000 1.076 447 L CA 1.879 56.822 54.840 0.172 0.000 0.749 447 L CB -1.007 41.118 42.059 0.109 0.000 0.893 447 L HN 0.273 nan 8.230 nan 0.000 0.432 448 L N -1.226 119.843 121.223 -0.256 0.000 2.042 448 L HA -0.236 4.105 4.340 0.001 0.000 0.210 448 L C 2.296 179.156 176.870 -0.016 0.000 1.076 448 L CA 2.101 56.805 54.840 -0.228 0.000 0.749 448 L CB -1.050 40.809 42.059 -0.334 0.000 0.893 448 L HN 0.573 nan 8.230 nan 0.000 0.432 449 W N 0.654 121.912 121.300 -0.069 0.000 2.358 449 W HA -0.191 4.469 4.660 0.001 0.000 0.303 449 W C 2.372 178.880 176.519 -0.018 0.000 1.208 449 W CA 1.969 59.314 57.345 0.000 0.000 1.274 449 W CB -0.003 29.517 29.460 0.100 0.000 1.138 449 W HN 0.226 nan 8.180 nan 0.000 0.515 450 E N 0.088 120.451 120.200 0.273 0.000 2.085 450 E HA -0.274 4.077 4.350 0.001 0.000 0.194 450 E C 2.083 178.639 176.600 -0.074 0.000 0.994 450 E CA 1.921 58.408 56.400 0.146 0.000 0.801 450 E CB -0.522 29.352 29.700 0.291 0.000 0.743 450 E HN 0.387 nan 8.360 nan 0.000 0.453 451 I N 1.034 121.549 120.570 -0.093 0.000 2.202 451 I HA -0.244 3.927 4.170 0.001 0.000 0.242 451 I C 2.533 178.442 176.117 -0.347 0.000 1.091 451 I CA 0.947 62.132 61.300 -0.191 0.000 1.368 451 I CB -0.304 37.603 38.000 -0.155 0.000 1.058 451 I HN 0.066 nan 8.210 nan 0.000 0.410 452 A N 0.307 122.937 122.820 -0.316 0.000 2.070 452 A HA -0.184 4.137 4.320 0.001 0.000 0.220 452 A C 2.111 179.438 177.584 -0.429 0.000 1.159 452 A CA 2.129 53.952 52.037 -0.356 0.000 0.656 452 A CB -0.927 17.906 19.000 -0.278 0.000 0.800 452 A HN 0.551 nan 8.150 nan 0.000 0.453 453 T N -6.761 107.491 114.554 -0.503 0.000 3.134 453 T HA 0.279 4.630 4.350 0.001 0.000 0.260 453 T C 0.226 174.866 174.700 -0.099 0.000 1.027 453 T CA 0.011 61.866 62.100 -0.408 0.000 0.913 453 T CB -0.681 67.716 68.868 -0.785 0.000 1.046 453 T HN 0.475 nan 8.240 nan 0.000 0.553 454 Y N 1.351 121.546 120.300 -0.174 0.000 3.305 454 Y HA -0.123 4.428 4.550 0.001 0.000 0.212 454 Y C 1.426 177.290 175.900 -0.060 0.000 1.248 454 Y CA 0.916 58.954 58.100 -0.103 0.000 1.359 454 Y CB -2.072 36.325 38.460 -0.105 0.000 1.407 454 Y HN 0.748 nan 8.280 nan 0.000 0.572 455 G N -0.970 107.854 108.800 0.039 0.000 2.142 455 G HA2 -0.303 3.658 3.960 0.001 0.000 0.225 455 G HA3 -0.303 3.658 3.960 0.001 0.000 0.225 455 G C 0.235 175.215 174.900 0.133 0.000 1.015 455 G CA -0.069 45.096 45.100 0.110 0.000 0.716 455 G HN 0.404 nan 8.290 nan 0.000 0.508 456 M N 1.032 120.672 119.600 0.067 0.000 2.245 456 M HA 0.287 4.767 4.480 0.001 0.000 0.330 456 M C 0.947 177.465 176.300 0.363 0.000 1.098 456 M CA 0.325 55.718 55.300 0.154 0.000 1.172 456 M CB 0.577 33.210 32.600 0.055 0.000 1.467 456 M HN 0.180 nan 8.290 nan 0.000 0.454 457 S N 3.521 119.416 115.700 0.324 0.000 2.531 457 S HA 0.274 4.744 4.470 0.001 0.000 0.279 457 S C -2.082 172.649 174.600 0.219 0.000 1.305 457 S CA -1.115 57.263 58.200 0.297 0.000 1.058 457 S CB 0.032 63.364 63.200 0.222 0.000 0.899 457 S HN 0.413 nan 8.310 nan 0.000 0.493 458 P HA 0.109 nan 4.420 nan 0.000 0.272 458 P C -0.700 176.354 177.300 -0.409 0.000 1.240 458 P CA -0.300 62.377 63.100 -0.705 0.000 0.791 458 P CB -0.052 31.078 31.700 -0.951 0.000 0.978 459 Y N -2.596 117.374 120.300 -0.550 0.000 3.001 459 Y HA -0.172 4.378 4.550 0.001 0.000 0.207 459 Y C -1.438 174.383 175.900 -0.131 0.000 1.231 459 Y CA -0.285 57.649 58.100 -0.278 0.000 1.024 459 Y CB -2.481 35.834 38.460 -0.241 0.000 1.267 459 Y HN 0.369 nan 8.280 nan 0.000 0.501 460 P HA 0.188 nan 4.420 nan 0.000 0.267 460 P C 1.183 178.521 177.300 0.063 0.000 1.205 460 P CA 1.559 64.702 63.100 0.073 0.000 0.765 460 P CB 1.438 33.210 31.700 0.121 0.000 0.828 461 G N 2.865 111.697 108.800 0.053 0.000 2.176 461 G HA2 -0.233 3.728 3.960 0.001 0.000 0.253 461 G HA3 -0.233 3.728 3.960 0.001 0.000 0.253 461 G C 0.058 174.964 174.900 0.010 0.000 0.979 461 G CA -0.212 44.908 45.100 0.033 0.000 0.641 461 G HN 0.522 nan 8.290 nan 0.000 0.530 462 I N 1.470 122.046 120.570 0.010 0.000 2.336 462 I HA 0.291 4.462 4.170 0.001 0.000 0.292 462 I C 0.038 176.134 176.117 -0.035 0.000 0.991 462 I CA -0.885 60.395 61.300 -0.033 0.000 1.227 462 I CB 1.181 39.149 38.000 -0.054 0.000 1.366 462 I HN -0.068 nan 8.210 nan 0.000 0.466 463 D N 4.827 125.200 120.400 -0.045 0.000 2.443 463 D HA 0.060 4.700 4.640 0.001 0.000 0.239 463 D C 1.156 177.422 176.300 -0.057 0.000 1.136 463 D CA 0.238 54.217 54.000 -0.036 0.000 0.879 463 D CB 1.132 41.912 40.800 -0.034 0.000 1.195 463 D HN 0.378 nan 8.370 nan 0.000 0.443 464 L N 2.153 123.354 121.223 -0.036 0.000 2.081 464 L HA -0.250 4.091 4.340 0.001 0.000 0.212 464 L C 2.404 179.241 176.870 -0.055 0.000 1.080 464 L CA 1.497 56.308 54.840 -0.047 0.000 0.754 464 L CB -0.609 41.447 42.059 -0.005 0.000 0.893 464 L HN 0.460 nan 8.230 nan 0.000 0.433 465 S N -1.183 114.495 115.700 -0.037 0.000 2.440 465 S HA -0.197 4.274 4.470 0.001 0.000 0.238 465 S C 1.821 176.397 174.600 -0.040 0.000 1.010 465 S CA 0.904 59.084 58.200 -0.032 0.000 0.972 465 S CB -0.139 63.046 63.200 -0.025 0.000 0.774 465 S HN 0.444 nan 8.310 nan 0.000 0.501 466 Q N 0.195 119.955 119.800 -0.067 0.000 2.352 466 Q HA 0.319 4.660 4.340 0.001 0.000 0.212 466 Q C 2.177 178.107 176.000 -0.117 0.000 0.888 466 Q CA 0.255 56.008 55.803 -0.084 0.000 0.934 466 Q CB -0.011 28.663 28.738 -0.106 0.000 1.093 466 Q HN 0.515 nan 8.270 nan 0.000 0.523 467 V N 0.497 120.319 119.914 -0.154 0.000 2.261 467 V HA -0.293 3.828 4.120 0.001 0.000 0.246 467 V C 2.014 178.021 176.094 -0.146 0.000 1.047 467 V CA 1.996 64.135 62.300 -0.267 0.000 1.015 467 V CB -0.733 30.855 31.823 -0.393 0.000 0.642 467 V HN 0.309 nan 8.190 nan 0.000 0.446 468 Y N 1.160 121.372 120.300 -0.146 0.000 2.097 468 Y HA -0.305 4.245 4.550 0.001 0.000 0.282 468 Y C 2.676 178.575 175.900 -0.002 0.000 1.152 468 Y CA 2.408 60.473 58.100 -0.058 0.000 1.136 468 Y CB -0.180 38.243 38.460 -0.061 0.000 0.975 468 Y HN 0.347 nan 8.280 nan 0.000 0.498 469 E N 0.401 120.681 120.200 0.134 0.000 2.058 469 E HA -0.226 4.124 4.350 0.001 0.000 0.194 469 E C 2.044 178.607 176.600 -0.063 0.000 0.997 469 E CA 1.992 58.418 56.400 0.044 0.000 0.801 469 E CB -0.664 29.053 29.700 0.029 0.000 0.746 469 E HN 0.607 nan 8.360 nan 0.000 0.450 470 L N -0.197 120.977 121.223 -0.082 0.000 2.046 470 L HA -0.175 4.165 4.340 0.001 0.000 0.208 470 L C 2.575 179.452 176.870 0.012 0.000 1.077 470 L CA 1.101 55.898 54.840 -0.072 0.000 0.747 470 L CB -0.381 41.564 42.059 -0.190 0.000 0.896 470 L HN 0.235 nan 8.230 nan 0.000 0.432 471 L N -0.790 120.427 121.223 -0.009 0.000 2.056 471 L HA -0.192 4.149 4.340 0.001 0.000 0.207 471 L C 2.689 179.503 176.870 -0.094 0.000 1.078 471 L CA 1.001 55.895 54.840 0.090 0.000 0.749 471 L CB -0.574 41.577 42.059 0.154 0.000 0.901 471 L HN 0.307 nan 8.230 nan 0.000 0.433 472 E N 0.726 120.708 120.200 -0.363 0.000 2.204 472 E HA -0.191 4.160 4.350 0.001 0.000 0.195 472 E C 1.148 177.427 176.600 -0.536 0.000 0.990 472 E CA 0.959 56.866 56.400 -0.821 0.000 0.821 472 E CB 0.256 29.649 29.700 -0.512 0.000 0.750 472 E HN 0.291 nan 8.360 nan 0.000 0.477 473 K N 1.013 121.259 120.400 -0.256 0.000 2.500 473 K HA 0.035 4.356 4.320 0.001 0.000 0.206 473 K C -0.321 176.229 176.600 -0.082 0.000 1.034 473 K CA 0.020 56.214 56.287 -0.156 0.000 1.179 473 K CB 0.462 32.912 32.500 -0.084 0.000 0.884 473 K HN 0.044 nan 8.250 nan 0.000 0.493 474 D N -0.508 119.836 120.400 -0.094 0.000 3.070 474 D HA -0.239 4.401 4.640 0.001 0.000 0.210 474 D C -0.117 176.221 176.300 0.062 0.000 1.103 474 D CA 0.735 54.727 54.000 -0.014 0.000 0.980 474 D CB -1.907 38.872 40.800 -0.034 0.000 1.100 474 D HN 0.412 nan 8.370 nan 0.000 0.423 475 Y N 1.695 121.986 120.300 -0.014 0.000 2.497 475 Y HA 0.307 4.857 4.550 0.001 0.000 0.334 475 Y C 0.606 176.529 175.900 0.040 0.000 1.199 475 Y CA 0.397 58.506 58.100 0.014 0.000 1.425 475 Y CB 0.530 38.990 38.460 -0.000 0.000 1.291 475 Y HN -0.157 nan 8.280 nan 0.000 0.562 476 R N 5.580 125.604 120.500 -0.794 0.000 2.740 476 R HA 0.318 4.658 4.340 0.001 0.000 0.273 476 R C -0.894 174.914 176.300 -0.819 0.000 0.998 476 R CA -1.148 54.612 56.100 -0.567 0.000 0.900 476 R CB 1.706 31.916 30.300 -0.151 0.000 1.223 476 R HN 0.866 nan 8.270 nan 0.000 0.466 477 M N 2.195 121.414 119.600 -0.635 0.000 2.245 477 M HA -0.032 4.449 4.480 0.001 0.000 0.335 477 M C 1.054 177.342 176.300 -0.021 0.000 1.155 477 M CA 0.890 55.926 55.300 -0.441 0.000 1.055 477 M CB 0.078 32.183 32.600 -0.826 0.000 1.670 477 M HN 0.434 nan 8.290 nan 0.000 0.447 478 E N 2.968 123.175 120.200 0.011 0.000 2.392 478 E HA 0.184 4.535 4.350 0.001 0.000 0.259 478 E C -0.302 176.254 176.600 -0.072 0.000 1.108 478 E CA -0.832 55.574 56.400 0.009 0.000 0.916 478 E CB 0.666 30.362 29.700 -0.008 0.000 0.989 478 E HN 0.565 nan 8.360 nan 0.000 0.432 479 R N 1.992 122.093 120.500 -0.664 0.000 2.502 479 R HA 0.082 4.422 4.340 0.001 0.000 0.292 479 R C -2.055 174.088 176.300 -0.263 0.000 0.998 479 R CA -1.058 54.511 56.100 -0.884 0.000 1.056 479 R CB 0.037 29.661 30.300 -1.127 0.000 0.939 479 R HN 0.407 nan 8.270 nan 0.000 0.411 480 P HA -0.045 nan 4.420 nan 0.000 0.272 480 P C -1.068 176.154 177.300 -0.129 0.000 1.223 480 P CA -0.202 62.814 63.100 -0.139 0.000 0.784 480 P CB 0.527 32.038 31.700 -0.314 0.000 0.923 481 E N 1.267 121.409 120.200 -0.097 0.000 2.493 481 E HA 0.124 4.474 4.350 0.001 0.000 0.255 481 E C 0.966 177.527 176.600 -0.066 0.000 0.999 481 E CA 0.898 57.256 56.400 -0.069 0.000 0.934 481 E CB -0.699 28.972 29.700 -0.048 0.000 0.940 481 E HN 0.759 nan 8.360 nan 0.000 0.473 482 G N 3.347 112.116 108.800 -0.053 0.000 2.199 482 G HA2 -0.320 3.641 3.960 0.001 0.000 0.254 482 G HA3 -0.320 3.641 3.960 0.001 0.000 0.254 482 G C 0.316 175.193 174.900 -0.037 0.000 0.982 482 G CA 0.022 45.099 45.100 -0.038 0.000 0.632 482 G HN 0.731 nan 8.290 nan 0.000 0.529 483 C N 3.232 122.500 119.300 -0.053 0.000 2.627 483 C HA 0.580 5.041 4.460 0.001 0.000 0.404 483 C C -1.317 173.687 174.990 0.024 0.000 1.340 483 C CA -1.679 57.323 59.018 -0.026 0.000 1.758 483 C CB 0.014 27.727 27.740 -0.045 0.000 2.501 483 C HN 0.371 nan 8.230 nan 0.000 0.588 484 P HA 0.073 nan 4.420 nan 0.000 0.268 484 P C 0.707 178.088 177.300 0.136 0.000 1.205 484 P CA 0.361 63.542 63.100 0.134 0.000 0.771 484 P CB 0.471 32.334 31.700 0.272 0.000 0.858 485 E N 2.642 122.906 120.200 0.107 0.000 2.097 485 E HA -0.234 4.117 4.350 0.001 0.000 0.196 485 E C 1.336 177.992 176.600 0.094 0.000 1.000 485 E CA 1.674 58.141 56.400 0.111 0.000 0.804 485 E CB -0.118 29.626 29.700 0.073 0.000 0.740 485 E HN 0.517 nan 8.360 nan 0.000 0.454 486 K N 0.321 120.748 120.400 0.046 0.000 2.148 486 K HA -0.077 4.244 4.320 0.001 0.000 0.204 486 K C 2.217 178.801 176.600 -0.027 0.000 1.050 486 K CA 0.815 57.077 56.287 -0.042 0.000 0.942 486 K CB 0.008 32.411 32.500 -0.161 0.000 0.724 486 K HN -0.057 nan 8.250 nan 0.000 0.446 487 V N 0.284 120.250 119.914 0.086 0.000 2.358 487 V HA -0.241 3.880 4.120 0.001 0.000 0.246 487 V C 1.950 178.073 176.094 0.049 0.000 1.047 487 V CA 1.511 63.877 62.300 0.111 0.000 1.035 487 V CB -0.505 31.450 31.823 0.220 0.000 0.658 487 V HN 0.272 nan 8.190 nan 0.000 0.452 488 Y N 1.410 121.683 120.300 -0.044 0.000 2.224 488 Y HA -0.201 4.350 4.550 0.001 0.000 0.289 488 Y C 2.451 178.268 175.900 -0.138 0.000 1.146 488 Y CA 1.777 59.828 58.100 -0.082 0.000 1.182 488 Y CB -0.260 38.183 38.460 -0.029 0.000 0.983 488 Y HN 0.399 nan 8.280 nan 0.000 0.524 489 E N -0.485 119.611 120.200 -0.173 0.000 2.118 489 E HA -0.236 4.115 4.350 0.001 0.000 0.195 489 E C 2.022 178.429 176.600 -0.321 0.000 0.992 489 E CA 1.319 57.562 56.400 -0.261 0.000 0.804 489 E CB -0.376 29.238 29.700 -0.144 0.000 0.741 489 E HN 0.383 nan 8.360 nan 0.000 0.458 490 L N 0.538 121.592 121.223 -0.283 0.000 2.093 490 L HA -0.131 4.210 4.340 0.001 0.000 0.208 490 L C 2.104 178.717 176.870 -0.427 0.000 1.085 490 L CA 1.579 56.232 54.840 -0.312 0.000 0.755 490 L CB -0.238 41.645 42.059 -0.294 0.000 0.904 490 L HN 0.156 nan 8.230 nan 0.000 0.435 491 M N -1.234 118.041 119.600 -0.540 0.000 2.065 491 M HA -0.211 4.269 4.480 0.001 0.000 0.259 491 M C 2.258 177.792 176.300 -1.276 0.000 1.069 491 M CA 1.513 56.212 55.300 -1.003 0.000 1.110 491 M CB -0.415 31.571 32.600 -1.023 0.000 1.328 491 M HN 0.141 nan 8.290 nan 0.000 0.405 492 R N 0.182 120.137 120.500 -0.909 0.000 2.120 492 R HA -0.055 4.285 4.340 0.001 0.000 0.234 492 R C 2.165 178.243 176.300 -0.370 0.000 1.123 492 R CA 1.592 57.354 56.100 -0.562 0.000 0.975 492 R CB -1.200 28.798 30.300 -0.505 0.000 0.866 492 R HN 0.447 nan 8.270 nan 0.000 0.446 493 A N 0.284 122.880 122.820 -0.373 0.000 1.898 493 A HA -0.135 4.186 4.320 0.001 0.000 0.216 493 A C 2.507 179.947 177.584 -0.240 0.000 1.181 493 A CA 1.345 53.235 52.037 -0.245 0.000 0.620 493 A CB -0.751 18.113 19.000 -0.227 0.000 0.819 493 A HN 0.391 nan 8.150 nan 0.000 0.442 494 C N -2.244 116.824 119.300 -0.387 0.000 2.419 494 C HA -0.094 4.367 4.460 0.001 0.000 0.283 494 C C 1.392 176.230 174.990 -0.253 0.000 1.373 494 C CA -0.078 58.739 59.018 -0.334 0.000 1.781 494 C CB -1.451 26.029 27.740 -0.434 0.000 1.886 494 C HN 0.799 nan 8.230 nan 0.000 0.520 495 W N 0.691 121.735 121.300 -0.427 0.000 3.194 495 W HA 0.308 4.969 4.660 0.001 0.000 0.408 495 W C 0.438 176.866 176.519 -0.152 0.000 1.072 495 W CA -0.679 56.202 57.345 -0.773 0.000 1.953 495 W CB -1.064 27.829 29.460 -0.945 0.000 1.091 495 W HN 0.349 nan 8.180 nan 0.000 0.699 496 Q N 0.278 120.192 119.800 0.191 0.000 2.330 496 Q HA -0.130 4.211 4.340 0.001 0.000 0.279 496 Q C 1.462 177.726 176.000 0.440 0.000 1.024 496 Q CA 0.280 56.239 55.803 0.260 0.000 0.900 496 Q CB 0.930 29.750 28.738 0.137 0.000 1.221 496 Q HN 0.370 nan 8.270 nan 0.000 0.396 497 W N 3.872 125.313 121.300 0.235 0.000 2.355 497 W HA -0.167 4.494 4.660 0.001 0.000 0.309 497 W C 0.459 177.051 176.519 0.121 0.000 1.206 497 W CA 0.962 58.423 57.345 0.194 0.000 1.284 497 W CB 0.229 29.747 29.460 0.097 0.000 1.145 497 W HN 0.587 nan 8.180 nan 0.000 0.502 498 N N 1.576 120.393 118.700 0.195 0.000 2.420 498 N HA 0.029 4.769 4.740 0.001 0.000 0.262 498 N C -1.675 173.848 175.510 0.023 0.000 1.144 498 N CA -1.486 51.599 53.050 0.059 0.000 0.952 498 N CB 1.161 39.714 38.487 0.110 0.000 1.081 498 N HN -0.117 nan 8.380 nan 0.000 0.480 499 P HA -0.096 nan 4.420 nan 0.000 0.218 499 P C 0.920 178.220 177.300 0.000 0.000 1.148 499 P CA 1.130 64.224 63.100 -0.011 0.000 0.822 499 P CB 0.218 31.888 31.700 -0.050 0.000 0.784 500 S N -0.205 115.491 115.700 -0.007 0.000 2.442 500 S HA -0.123 4.347 4.470 0.001 0.000 0.236 500 S C 1.351 175.949 174.600 -0.003 0.000 1.007 500 S CA 1.298 59.495 58.200 -0.006 0.000 0.965 500 S CB -0.815 62.381 63.200 -0.006 0.000 0.773 500 S HN 0.233 nan 8.310 nan 0.000 0.504 501 D N 0.878 121.287 120.400 0.014 0.000 2.347 501 D HA 0.064 4.705 4.640 0.001 0.000 0.213 501 D C 0.735 177.029 176.300 -0.009 0.000 0.985 501 D CA 0.344 54.350 54.000 0.011 0.000 0.879 501 D CB 0.055 40.879 40.800 0.040 0.000 0.919 501 D HN 0.346 nan 8.370 nan 0.000 0.526 502 R N 1.579 122.074 120.500 -0.008 0.000 2.594 502 R HA 0.218 4.559 4.340 0.001 0.000 0.272 502 R C -2.131 174.110 176.300 -0.097 0.000 1.074 502 R CA -1.233 54.839 56.100 -0.046 0.000 1.105 502 R CB 0.206 30.495 30.300 -0.018 0.000 1.008 502 R HN 0.023 nan 8.270 nan 0.000 0.472 503 P HA -0.025 nan 4.420 nan 0.000 0.272 503 P C -0.527 176.643 177.300 -0.217 0.000 1.230 503 P CA -0.234 62.769 63.100 -0.163 0.000 0.788 503 P CB 0.796 32.384 31.700 -0.187 0.000 0.949 504 S N 0.720 116.322 115.700 -0.163 0.000 2.614 504 S HA 0.200 4.671 4.470 0.001 0.000 0.265 504 S C 1.084 175.563 174.600 -0.202 0.000 1.303 504 S CA -0.343 57.759 58.200 -0.164 0.000 1.000 504 S CB -0.140 63.031 63.200 -0.048 0.000 0.935 504 S HN 0.310 nan 8.310 nan 0.000 0.551 505 F N 0.664 120.577 119.950 -0.062 0.000 2.216 505 F HA -0.009 4.518 4.527 0.001 0.000 0.300 505 F C 2.762 178.537 175.800 -0.042 0.000 1.085 505 F CA 1.117 59.056 58.000 -0.102 0.000 1.326 505 F CB -0.653 38.279 39.000 -0.113 0.000 1.027 505 F HN 0.772 nan 8.300 nan 0.000 0.497 506 A N 0.211 123.125 122.820 0.157 0.000 1.908 506 A HA -0.232 4.089 4.320 0.001 0.000 0.218 506 A C 2.051 179.689 177.584 0.090 0.000 1.181 506 A CA 1.951 54.062 52.037 0.124 0.000 0.627 506 A CB -0.733 18.317 19.000 0.084 0.000 0.818 506 A HN 0.426 nan 8.150 nan 0.000 0.445 507 E N -0.423 119.787 120.200 0.016 0.000 2.077 507 E HA -0.145 4.205 4.350 0.001 0.000 0.193 507 E C 1.886 178.442 176.600 -0.072 0.000 0.989 507 E CA 1.209 57.588 56.400 -0.035 0.000 0.800 507 E CB -0.291 29.364 29.700 -0.074 0.000 0.746 507 E HN 0.706 nan 8.360 nan 0.000 0.452 508 I N 0.441 120.958 120.570 -0.088 0.000 2.179 508 I HA -0.290 3.881 4.170 0.001 0.000 0.242 508 I C 2.562 178.640 176.117 -0.064 0.000 1.088 508 I CA 1.434 62.633 61.300 -0.167 0.000 1.357 508 I CB -0.261 37.634 38.000 -0.174 0.000 1.051 508 I HN 0.162 nan 8.210 nan 0.000 0.409 509 H N 0.639 119.739 119.070 0.050 0.000 2.321 509 H HA -0.240 4.316 4.556 0.001 0.000 0.300 509 H C 2.184 177.595 175.328 0.138 0.000 1.087 509 H CA 2.053 58.210 56.048 0.181 0.000 1.319 509 H CB -0.042 29.810 29.762 0.150 0.000 1.379 509 H HN 0.191 nan 8.280 nan 0.000 0.501 510 Q N 0.408 120.225 119.800 0.028 0.000 2.096 510 Q HA -0.121 4.219 4.340 0.001 0.000 0.204 510 Q C 2.375 178.320 176.000 -0.091 0.000 0.982 510 Q CA 1.995 57.774 55.803 -0.040 0.000 0.850 510 Q CB -0.716 28.025 28.738 0.005 0.000 0.901 510 Q HN 0.576 nan 8.270 nan 0.000 0.422 511 A N -0.584 122.152 122.820 -0.140 0.000 1.908 511 A HA -0.156 4.165 4.320 0.001 0.000 0.218 511 A C 1.840 179.321 177.584 -0.171 0.000 1.181 511 A CA 1.525 53.434 52.037 -0.212 0.000 0.627 511 A CB -0.946 17.855 19.000 -0.333 0.000 0.818 511 A HN 0.480 nan 8.150 nan 0.000 0.445 512 F N 0.257 120.169 119.950 -0.063 0.000 2.216 512 F HA -0.091 4.436 4.527 0.001 0.000 0.300 512 F C 2.395 178.174 175.800 -0.035 0.000 1.085 512 F CA 1.509 59.501 58.000 -0.013 0.000 1.326 512 F CB -0.539 38.475 39.000 0.023 0.000 1.027 512 F HN 0.354 nan 8.300 nan 0.000 0.497 513 E N -1.054 119.173 120.200 0.046 0.000 2.152 513 E HA -0.111 4.240 4.350 0.001 0.000 0.192 513 E C 2.006 178.621 176.600 0.025 0.000 0.983 513 E CA 1.584 57.987 56.400 0.005 0.000 0.818 513 E CB -0.146 29.504 29.700 -0.084 0.000 0.758 513 E HN 0.289 nan 8.360 nan 0.000 0.467 514 T N 0.770 115.313 114.554 -0.017 0.000 2.939 514 T HA -0.013 4.337 4.350 0.001 0.000 0.254 514 T C 1.790 176.437 174.700 -0.089 0.000 1.041 514 T CA 0.284 62.358 62.100 -0.042 0.000 1.142 514 T CB -0.065 68.764 68.868 -0.065 0.000 0.874 514 T HN 0.096 nan 8.240 nan 0.000 0.452 515 M N 0.390 119.891 119.600 -0.166 0.000 2.116 515 M HA -0.153 4.328 4.480 0.001 0.000 0.255 515 M C 0.147 176.070 176.300 -0.628 0.000 1.075 515 M CA 2.008 57.038 55.300 -0.449 0.000 1.087 515 M CB -0.133 32.132 32.600 -0.559 0.000 1.340 515 M HN 0.270 nan 8.290 nan 0.000 0.402 516 F N -1.713 118.260 119.950 0.039 0.000 2.835 516 F HA 0.217 4.744 4.527 0.001 0.000 0.342 516 F C 1.568 177.381 175.800 0.022 0.000 1.202 516 F CA -0.428 57.591 58.000 0.032 0.000 1.240 516 F CB -0.092 38.934 39.000 0.042 0.000 1.005 516 F HN 0.146 nan 8.300 nan 0.000 0.507 517 Q N 0.906 120.773 119.800 0.112 0.000 2.124 517 Q HA -0.148 4.192 4.340 0.001 0.000 0.202 517 Q C 1.193 177.234 176.000 0.069 0.000 0.977 517 Q CA 1.708 57.556 55.803 0.077 0.000 0.850 517 Q CB 0.211 28.970 28.738 0.035 0.000 0.901 517 Q HN 0.545 nan 8.270 nan 0.000 0.429 518 E N -0.456 119.782 120.200 0.064 0.000 2.526 518 E HA 0.075 4.426 4.350 0.001 0.000 0.208 518 E C -0.319 176.324 176.600 0.073 0.000 0.997 518 E CA 0.060 56.492 56.400 0.053 0.000 0.961 518 E CB 1.191 30.908 29.700 0.029 0.000 1.030 518 E HN 0.154 nan 8.360 nan 0.000 0.483 519 S N -0.392 115.384 115.700 0.127 0.000 2.564 519 S HA 0.389 4.860 4.470 0.001 0.000 0.274 519 S C -0.598 174.132 174.600 0.216 0.000 1.124 519 S CA -0.874 57.419 58.200 0.156 0.000 0.869 519 S CB 2.051 65.351 63.200 0.166 0.000 1.105 519 S HN -0.063 nan 8.310 nan 0.000 0.472 520 S N 1.878 117.646 115.700 0.114 0.000 2.489 520 S HA 0.361 4.832 4.470 0.001 0.000 0.277 520 S C 1.002 175.527 174.600 -0.124 0.000 1.230 520 S CA -0.895 57.306 58.200 0.001 0.000 1.053 520 S CB 0.118 63.307 63.200 -0.018 0.000 0.955 520 S HN 0.793 nan 8.310 nan 0.000 0.488 521 I N 4.749 125.035 120.570 -0.474 0.000 2.286 521 I HA -0.148 4.022 4.170 0.001 0.000 0.248 521 I C 2.039 177.969 176.117 -0.311 0.000 1.115 521 I CA 1.346 62.184 61.300 -0.769 0.000 1.392 521 I CB -0.242 37.061 38.000 -1.161 0.000 1.065 521 I HN 0.738 nan 8.210 nan 0.000 0.418 522 S N 0.871 116.448 115.700 -0.205 0.000 2.374 522 S HA -0.233 4.238 4.470 0.001 0.000 0.227 522 S C 1.536 176.094 174.600 -0.069 0.000 1.037 522 S CA 1.788 59.921 58.200 -0.113 0.000 1.024 522 S CB -0.468 62.682 63.200 -0.082 0.000 0.861 522 S HN 0.549 nan 8.310 nan 0.000 0.456 523 D N 0.965 121.335 120.400 -0.049 0.000 2.144 523 D HA -0.068 4.573 4.640 0.001 0.000 0.199 523 D C 2.070 178.373 176.300 0.005 0.000 0.984 523 D CA 0.802 54.795 54.000 -0.012 0.000 0.834 523 D CB -0.265 40.541 40.800 0.009 0.000 0.955 523 D HN 0.364 nan 8.370 nan 0.000 0.465 524 E N 0.583 120.793 120.200 0.017 0.000 2.047 524 E HA -0.085 4.266 4.350 0.001 0.000 0.191 524 E C 2.514 179.127 176.600 0.022 0.000 0.987 524 E CA 0.329 56.763 56.400 0.056 0.000 0.799 524 E CB -0.376 29.418 29.700 0.156 0.000 0.752 524 E HN 0.162 nan 8.360 nan 0.000 0.449 525 V N 1.808 121.714 119.914 -0.014 0.000 2.287 525 V HA -0.273 3.848 4.120 0.001 0.000 0.248 525 V C 2.550 178.636 176.094 -0.014 0.000 1.053 525 V CA 2.202 64.490 62.300 -0.020 0.000 1.027 525 V CB -0.578 31.221 31.823 -0.041 0.000 0.646 525 V HN 0.322 nan 8.190 nan 0.000 0.447 526 E N 0.470 120.660 120.200 -0.017 0.000 2.097 526 E HA -0.328 4.022 4.350 0.001 0.000 0.196 526 E C 2.326 178.922 176.600 -0.006 0.000 1.000 526 E CA 1.982 58.375 56.400 -0.013 0.000 0.804 526 E CB -0.175 29.517 29.700 -0.014 0.000 0.740 526 E HN 0.589 nan 8.360 nan 0.000 0.454 527 K N 0.108 120.509 120.400 0.002 0.000 2.063 527 K HA -0.191 4.130 4.320 0.001 0.000 0.208 527 K C 2.047 178.650 176.600 0.004 0.000 1.048 527 K CA 1.612 57.903 56.287 0.007 0.000 0.928 527 K CB 0.057 32.568 32.500 0.018 0.000 0.713 527 K HN 0.082 nan 8.250 nan 0.000 0.442 528 E N 0.858 121.060 120.200 0.003 0.000 2.106 528 E HA -0.086 4.265 4.350 0.001 0.000 0.192 528 E C 1.189 177.782 176.600 -0.012 0.000 0.984 528 E CA 0.593 56.991 56.400 -0.004 0.000 0.806 528 E CB -0.156 29.540 29.700 -0.006 0.000 0.750 528 E HN 0.328 nan 8.360 nan 0.000 0.458 529 L N 0.000 121.215 121.223 -0.013 0.000 2.949 529 L HA 0.000 4.341 4.340 0.001 0.000 0.249 529 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 529 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 529 L HN 0.000 nan 8.230 nan 0.000 0.502