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 2qxm_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXXT LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKCKNVVP LSDLLLEMLD AHRLH 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.878 176.870 0.013 0.000 1.165 306 L CA 0.000 54.850 54.840 0.017 0.000 0.813 306 L CB 0.000 42.075 42.059 0.026 0.000 0.961 307 A N 1.785 124.620 122.820 0.025 0.000 2.070 307 A HA 0.010 4.340 4.320 0.017 0.000 0.220 307 A C 1.410 178.987 177.584 -0.011 0.000 1.159 307 A CA 1.902 53.940 52.037 0.001 0.000 0.656 307 A CB -0.657 18.342 19.000 -0.002 0.000 0.800 307 A HN 0.623 nan 8.150 nan 0.000 0.453 308 L N -0.088 121.138 121.223 0.004 0.000 2.418 308 L HA -0.025 4.325 4.340 0.017 0.000 0.218 308 L C 2.081 178.947 176.870 -0.008 0.000 1.125 308 L CA 1.186 56.024 54.840 -0.003 0.000 0.835 308 L CB -0.298 41.769 42.059 0.014 0.000 0.953 308 L HN 0.459 nan 8.230 nan 0.000 0.454 309 S N -1.076 114.620 115.700 -0.006 0.000 2.524 309 S HA 0.221 4.701 4.470 0.017 0.000 0.215 309 S C 0.787 175.375 174.600 -0.019 0.000 0.986 309 S CA -0.423 57.771 58.200 -0.010 0.000 0.911 309 S CB -0.080 63.117 63.200 -0.005 0.000 0.805 309 S HN 0.149 nan 8.310 nan 0.000 0.501 310 L N 3.612 124.820 121.223 -0.024 0.000 2.525 310 L HA 0.116 4.466 4.340 0.017 0.000 0.278 310 L C 1.345 178.185 176.870 -0.050 0.000 1.218 310 L CA 0.079 54.898 54.840 -0.036 0.000 0.878 310 L CB 0.484 42.520 42.059 -0.040 0.000 1.127 310 L HN 0.400 nan 8.230 nan 0.000 0.492 311 T N 0.107 114.623 114.554 -0.062 0.000 2.814 311 T HA 0.420 4.780 4.350 0.017 0.000 0.284 311 T C 1.155 175.769 174.700 -0.142 0.000 0.998 311 T CA -0.120 61.923 62.100 -0.095 0.000 0.935 311 T CB 1.386 70.197 68.868 -0.096 0.000 1.167 311 T HN 0.616 nan 8.240 nan 0.000 0.545 312 A N 0.789 123.460 122.820 -0.249 0.000 1.841 312 A HA -0.093 4.237 4.320 0.017 0.000 0.216 312 A C 2.089 179.507 177.584 -0.276 0.000 1.199 312 A CA 1.907 53.724 52.037 -0.366 0.000 0.621 312 A CB -1.344 17.101 19.000 -0.925 0.000 0.835 312 A HN 0.921 nan 8.150 nan 0.000 0.445 313 D N -0.811 119.419 120.400 -0.284 0.000 2.218 313 D HA -0.126 4.524 4.640 0.017 0.000 0.204 313 D C 2.119 178.383 176.300 -0.061 0.000 0.976 313 D CA 1.268 55.205 54.000 -0.105 0.000 0.853 313 D CB -0.263 40.518 40.800 -0.032 0.000 0.939 313 D HN 0.642 nan 8.370 nan 0.000 0.481 314 Q N -0.436 119.322 119.800 -0.071 0.000 2.137 314 Q HA -0.069 4.281 4.340 0.017 0.000 0.198 314 Q C 2.051 178.022 176.000 -0.048 0.000 0.960 314 Q CA 0.625 56.400 55.803 -0.047 0.000 0.847 314 Q CB -0.008 28.703 28.738 -0.044 0.000 0.915 314 Q HN 0.134 nan 8.270 nan 0.000 0.448 315 M N 0.056 119.616 119.600 -0.066 0.000 2.080 315 M HA -0.164 4.326 4.480 0.017 0.000 0.260 315 M C 1.828 178.098 176.300 -0.049 0.000 1.068 315 M CA 1.606 56.869 55.300 -0.062 0.000 1.109 315 M CB -0.277 32.278 32.600 -0.075 0.000 1.342 315 M HN 0.010 nan 8.290 nan 0.000 0.405 316 V N -0.664 119.224 119.914 -0.044 0.000 2.358 316 V HA -0.223 3.907 4.120 0.017 0.000 0.246 316 V C 2.401 178.489 176.094 -0.011 0.000 1.047 316 V CA 1.987 64.273 62.300 -0.023 0.000 1.035 316 V CB -1.080 30.741 31.823 -0.003 0.000 0.658 316 V HN 0.549 nan 8.190 nan 0.000 0.452 317 S N -0.036 115.658 115.700 -0.010 0.000 2.356 317 S HA -0.190 4.290 4.470 0.017 0.000 0.223 317 S C 2.238 176.839 174.600 0.002 0.000 1.032 317 S CA 1.520 59.721 58.200 0.002 0.000 1.005 317 S CB -0.478 62.722 63.200 0.001 0.000 0.867 317 S HN 0.652 nan 8.310 nan 0.000 0.449 318 A N 1.574 124.388 122.820 -0.011 0.000 1.865 318 A HA -0.068 4.262 4.320 0.017 0.000 0.217 318 A C 2.126 179.707 177.584 -0.005 0.000 1.191 318 A CA 1.359 53.388 52.037 -0.014 0.000 0.623 318 A CB -0.877 18.103 19.000 -0.033 0.000 0.826 318 A HN 0.462 nan 8.150 nan 0.000 0.444 319 L N -0.745 120.471 121.223 -0.011 0.000 1.989 319 L HA -0.217 4.134 4.340 0.017 0.000 0.211 319 L C 2.584 179.486 176.870 0.053 0.000 1.071 319 L CA 1.431 56.280 54.840 0.016 0.000 0.749 319 L CB -0.777 41.274 42.059 -0.014 0.000 0.890 319 L HN 0.368 nan 8.230 nan 0.000 0.431 320 L N -0.508 120.732 121.223 0.029 0.000 2.187 320 L HA -0.234 4.117 4.340 0.017 0.000 0.213 320 L C 1.901 178.810 176.870 0.065 0.000 1.100 320 L CA 1.089 55.956 54.840 0.046 0.000 0.765 320 L CB -0.511 41.571 42.059 0.038 0.000 0.904 320 L HN 0.241 nan 8.230 nan 0.000 0.437 321 D N -0.425 120.008 120.400 0.056 0.000 2.249 321 D HA -0.004 4.647 4.640 0.017 0.000 0.205 321 D C 2.092 178.441 176.300 0.082 0.000 0.962 321 D CA 0.878 54.914 54.000 0.059 0.000 0.860 321 D CB 0.179 41.002 40.800 0.038 0.000 0.955 321 D HN 0.231 nan 8.370 nan 0.000 0.505 322 A N 0.185 123.065 122.820 0.100 0.000 2.208 322 A HA -0.003 4.327 4.320 0.017 0.000 0.209 322 A C 0.838 178.596 177.584 0.291 0.000 1.161 322 A CA 0.220 52.353 52.037 0.161 0.000 0.782 322 A CB -0.076 18.981 19.000 0.095 0.000 0.816 322 A HN -0.016 nan 8.150 nan 0.000 0.477 323 E N 1.647 121.973 120.200 0.210 0.000 2.465 323 E HA 0.135 4.495 4.350 0.017 0.000 0.260 323 E C -2.146 174.533 176.600 0.131 0.000 0.980 323 E CA -1.187 55.304 56.400 0.152 0.000 0.927 323 E CB 0.274 30.037 29.700 0.104 0.000 0.934 323 E HN 0.309 nan 8.360 nan 0.000 0.459 324 P HA 0.196 nan 4.420 nan 0.000 0.272 324 P C -2.329 174.986 177.300 0.025 0.000 1.240 324 P CA -1.080 62.063 63.100 0.072 0.000 0.791 324 P CB -0.419 31.285 31.700 0.007 0.000 0.978 325 P HA 0.255 nan 4.420 nan 0.000 0.274 325 P C -0.263 176.992 177.300 -0.074 0.000 1.237 325 P CA -0.126 62.952 63.100 -0.037 0.000 0.793 325 P CB 0.658 32.316 31.700 -0.069 0.000 0.977 326 I N 1.800 122.351 120.570 -0.032 0.000 2.416 326 I HA 0.185 4.366 4.170 0.017 0.000 0.288 326 I C 0.660 176.737 176.117 -0.067 0.000 1.051 326 I CA -0.396 60.864 61.300 -0.068 0.000 1.375 326 I CB 0.075 38.020 38.000 -0.093 0.000 1.407 326 I HN 0.105 nan 8.210 nan 0.000 0.516 327 L N 6.228 127.404 121.223 -0.078 0.000 2.334 327 L HA 0.428 4.778 4.340 0.017 0.000 0.275 327 L C -0.625 176.242 176.870 -0.005 0.000 1.036 327 L CA -0.785 54.060 54.840 0.008 0.000 0.807 327 L CB 1.183 43.239 42.059 -0.005 0.000 1.231 327 L HN 0.397 nan 8.230 nan 0.000 0.438 328 Y N 0.112 120.432 120.300 0.034 0.000 2.335 328 Y HA 0.216 4.777 4.550 0.018 0.000 0.323 328 Y C 0.896 176.841 175.900 0.075 0.000 1.224 328 Y CA -0.304 57.831 58.100 0.057 0.000 1.241 328 Y CB 1.662 40.155 38.460 0.056 0.000 1.235 328 Y HN 0.586 nan 8.280 nan 0.000 0.492 329 S N 0.523 116.361 115.700 0.230 0.000 2.652 329 S HA 0.246 4.726 4.470 0.017 0.000 0.270 329 S C 0.066 174.802 174.600 0.226 0.000 1.243 329 S CA -0.935 57.384 58.200 0.197 0.000 0.999 329 S CB 1.023 64.332 63.200 0.181 0.000 0.973 329 S HN 0.558 nan 8.310 nan 0.000 0.544 330 E N 0.998 121.308 120.200 0.184 0.000 2.424 330 E HA 0.087 4.447 4.350 0.017 0.000 0.237 330 E C -0.779 175.929 176.600 0.180 0.000 1.381 330 E CA -0.146 56.340 56.400 0.145 0.000 1.587 330 E CB -0.903 28.859 29.700 0.102 0.000 1.398 330 E HN 0.719 nan 8.360 nan 0.000 0.439 331 Y N 1.652 121.998 120.300 0.076 0.000 2.650 331 Y HA -0.023 4.538 4.550 0.018 0.000 0.342 331 Y C 0.060 175.972 175.900 0.022 0.000 1.110 331 Y CA -0.512 57.628 58.100 0.067 0.000 1.438 331 Y CB 0.398 38.917 38.460 0.100 0.000 1.181 331 Y HN -0.120 nan 8.280 nan 0.000 0.526 332 D N 9.623 129.719 120.400 -0.507 0.000 2.467 332 D HA 0.205 4.855 4.640 0.017 0.000 0.220 332 D C -2.069 173.742 176.300 -0.815 0.000 1.103 332 D CA -2.617 51.010 54.000 -0.621 0.000 0.886 332 D CB 1.172 41.839 40.800 -0.221 0.000 1.025 332 D HN 0.362 nan 8.370 nan 0.000 0.514 333 P HA 0.008 nan 4.420 nan 0.000 0.256 333 P C 0.671 177.856 177.300 -0.192 0.000 1.335 333 P CA 0.320 63.164 63.100 -0.426 0.000 0.808 333 P CB -0.046 31.479 31.700 -0.291 0.000 1.305 334 T N -4.576 109.859 114.554 -0.199 0.000 3.037 334 T HA 0.239 4.599 4.350 0.017 0.000 0.251 334 T C 1.072 175.715 174.700 -0.095 0.000 1.079 334 T CA 0.062 62.091 62.100 -0.119 0.000 1.067 334 T CB -0.273 68.531 68.868 -0.106 0.000 0.948 334 T HN 0.109 nan 8.240 nan 0.000 0.496 335 R N 1.805 122.236 120.500 -0.114 0.000 2.803 335 R HA 0.812 5.163 4.340 0.017 0.000 0.276 335 R C -3.136 173.081 176.300 -0.138 0.000 0.978 335 R CA -2.194 53.850 56.100 -0.095 0.000 0.939 335 R CB -0.649 29.605 30.300 -0.076 0.000 1.179 335 R HN 0.314 nan 8.270 nan 0.000 0.472 336 P HA 0.297 nan 4.420 nan 0.000 0.274 336 P C -0.733 176.503 177.300 -0.105 0.000 1.231 336 P CA -0.415 62.622 63.100 -0.105 0.000 0.790 336 P CB 0.247 31.941 31.700 -0.011 0.000 0.951 337 F N 0.563 120.538 119.950 0.041 0.000 2.563 337 F HA 0.059 4.597 4.527 0.019 0.000 0.363 337 F C 1.694 177.502 175.800 0.015 0.000 1.123 337 F CA 0.577 58.593 58.000 0.026 0.000 1.307 337 F CB 0.267 39.266 39.000 -0.002 0.000 1.115 337 F HN 0.272 nan 8.300 nan 0.000 0.592 338 S N 1.297 117.118 115.700 0.201 0.000 2.747 338 S HA 0.274 4.754 4.470 0.017 0.000 0.300 338 S C 0.917 175.583 174.600 0.110 0.000 1.121 338 S CA -0.769 57.504 58.200 0.121 0.000 0.995 338 S CB 1.607 64.851 63.200 0.074 0.000 1.113 338 S HN 0.765 nan 8.310 nan 0.000 0.547 339 E N 0.724 120.963 120.200 0.065 0.000 2.031 339 E HA -0.161 4.199 4.350 0.017 0.000 0.193 339 E C 2.085 178.712 176.600 0.046 0.000 0.994 339 E CA 1.287 57.715 56.400 0.046 0.000 0.800 339 E CB -0.617 29.105 29.700 0.036 0.000 0.752 339 E HN 0.771 nan 8.360 nan 0.000 0.447 340 A N 0.852 123.698 122.820 0.044 0.000 1.902 340 A HA -0.224 4.106 4.320 0.017 0.000 0.217 340 A C 2.384 180.000 177.584 0.053 0.000 1.181 340 A CA 2.286 54.345 52.037 0.036 0.000 0.623 340 A CB -0.915 18.101 19.000 0.027 0.000 0.818 340 A HN 0.488 nan 8.150 nan 0.000 0.443 341 S N -0.487 115.262 115.700 0.083 0.000 2.345 341 S HA -0.219 4.262 4.470 0.017 0.000 0.220 341 S C 2.167 176.851 174.600 0.140 0.000 1.031 341 S CA 1.733 60.001 58.200 0.114 0.000 0.996 341 S CB -0.637 62.648 63.200 0.142 0.000 0.882 341 S HN 0.551 nan 8.310 nan 0.000 0.445 342 M N 0.212 119.908 119.600 0.160 0.000 2.086 342 M HA -0.076 4.414 4.480 0.017 0.000 0.261 342 M C 2.260 178.553 176.300 -0.013 0.000 1.067 342 M CA 1.718 57.059 55.300 0.067 0.000 1.116 342 M CB -0.301 32.237 32.600 -0.103 0.000 1.348 342 M HN 0.291 nan 8.290 nan 0.000 0.407 343 M N 0.287 119.889 119.600 0.003 0.000 2.106 343 M HA -0.141 4.350 4.480 0.017 0.000 0.259 343 M C 2.270 178.577 176.300 0.012 0.000 1.068 343 M CA 1.872 57.174 55.300 0.005 0.000 1.100 343 M CB -2.073 30.538 32.600 0.019 0.000 1.351 343 M HN 0.507 nan 8.290 nan 0.000 0.404 344 G N 0.149 108.966 108.800 0.029 0.000 2.476 344 G HA2 -0.221 3.749 3.960 0.017 0.000 0.218 344 G HA3 -0.221 3.749 3.960 0.017 0.000 0.218 344 G C 1.671 176.594 174.900 0.038 0.000 1.164 344 G CA 0.750 45.871 45.100 0.035 0.000 0.768 344 G HN 0.428 nan 8.290 nan 0.000 0.560 345 L N -0.134 121.117 121.223 0.046 0.000 2.042 345 L HA -0.047 4.303 4.340 0.017 0.000 0.210 345 L C 2.964 179.831 176.870 -0.004 0.000 1.076 345 L CA 0.713 55.580 54.840 0.044 0.000 0.749 345 L CB -0.373 41.729 42.059 0.072 0.000 0.893 345 L HN 0.220 nan 8.230 nan 0.000 0.432 346 L N -0.760 120.428 121.223 -0.059 0.000 2.072 346 L HA -0.153 4.197 4.340 0.017 0.000 0.205 346 L C 2.753 179.641 176.870 0.030 0.000 1.079 346 L CA 1.758 56.559 54.840 -0.064 0.000 0.752 346 L CB -0.996 40.992 42.059 -0.120 0.000 0.906 346 L HN 0.424 nan 8.230 nan 0.000 0.436 347 T N -3.565 111.010 114.554 0.035 0.000 2.951 347 T HA -0.157 4.204 4.350 0.017 0.000 0.268 347 T C 1.677 176.404 174.700 0.045 0.000 1.073 347 T CA 1.116 63.247 62.100 0.052 0.000 1.134 347 T CB -0.422 68.469 68.868 0.039 0.000 0.884 347 T HN 0.320 nan 8.240 nan 0.000 0.479 348 N N 0.853 119.580 118.700 0.044 0.000 2.135 348 N HA -0.067 4.684 4.740 0.017 0.000 0.186 348 N C 1.973 177.521 175.510 0.064 0.000 1.027 348 N CA 1.104 54.184 53.050 0.050 0.000 0.849 348 N CB -0.207 38.313 38.487 0.055 0.000 1.002 348 N HN 0.308 nan 8.380 nan 0.000 0.425 349 L N 1.755 123.020 121.223 0.070 0.000 1.989 349 L HA -0.072 4.278 4.340 0.017 0.000 0.211 349 L C 2.468 179.395 176.870 0.095 0.000 1.071 349 L CA 2.092 56.982 54.840 0.084 0.000 0.749 349 L CB -1.044 41.066 42.059 0.085 0.000 0.890 349 L HN 0.194 nan 8.230 nan 0.000 0.431 350 A N -0.688 122.198 122.820 0.109 0.000 1.892 350 A HA -0.338 3.992 4.320 0.017 0.000 0.218 350 A C 2.098 179.736 177.584 0.090 0.000 1.188 350 A CA 2.132 54.253 52.037 0.141 0.000 0.631 350 A CB -1.244 17.879 19.000 0.205 0.000 0.822 350 A HN 0.634 nan 8.150 nan 0.000 0.447 351 D N -0.877 119.554 120.400 0.052 0.000 2.116 351 D HA -0.187 4.463 4.640 0.017 0.000 0.193 351 D C 2.161 178.491 176.300 0.050 0.000 0.998 351 D CA 1.756 55.767 54.000 0.017 0.000 0.836 351 D CB -0.130 40.678 40.800 0.012 0.000 0.951 351 D HN 0.484 nan 8.370 nan 0.000 0.449 352 R N -0.176 120.374 120.500 0.084 0.000 2.093 352 R HA 0.016 4.366 4.340 0.017 0.000 0.224 352 R C 2.425 178.841 176.300 0.192 0.000 1.101 352 R CA 1.010 57.190 56.100 0.132 0.000 0.979 352 R CB -0.132 30.247 30.300 0.131 0.000 0.877 352 R HN 0.347 nan 8.270 nan 0.000 0.441 353 E N 0.875 121.158 120.200 0.138 0.000 2.118 353 E HA -0.203 4.157 4.350 0.017 0.000 0.195 353 E C 2.025 178.724 176.600 0.166 0.000 0.992 353 E CA 0.999 57.481 56.400 0.136 0.000 0.804 353 E CB -0.106 29.653 29.700 0.099 0.000 0.741 353 E HN 0.284 nan 8.360 nan 0.000 0.458 354 L N 0.502 121.800 121.223 0.125 0.000 2.012 354 L HA -0.230 4.121 4.340 0.017 0.000 0.210 354 L C 2.486 179.417 176.870 0.102 0.000 1.073 354 L CA 0.977 55.873 54.840 0.094 0.000 0.748 354 L CB -0.478 41.575 42.059 -0.010 0.000 0.891 354 L HN 0.083 nan 8.230 nan 0.000 0.431 355 V N -1.111 118.858 119.914 0.090 0.000 2.332 355 V HA -0.330 3.800 4.120 0.017 0.000 0.248 355 V C 2.403 178.512 176.094 0.025 0.000 1.055 355 V CA 1.756 64.080 62.300 0.040 0.000 1.038 355 V CB -0.912 30.911 31.823 0.000 0.000 0.651 355 V HN 0.486 nan 8.190 nan 0.000 0.450 356 H N -1.148 117.967 119.070 0.075 0.000 2.395 356 H HA -0.031 4.535 4.556 0.016 0.000 0.299 356 H C 2.289 177.698 175.328 0.134 0.000 1.070 356 H CA 1.801 57.905 56.048 0.093 0.000 1.356 356 H CB 0.016 29.825 29.762 0.079 0.000 1.401 356 H HN 0.365 nan 8.280 nan 0.000 0.524 357 M N 0.759 120.509 119.600 0.251 0.000 2.080 357 M HA -0.173 4.317 4.480 0.017 0.000 0.260 357 M C 2.152 178.632 176.300 0.299 0.000 1.068 357 M CA 1.543 56.998 55.300 0.259 0.000 1.109 357 M CB -0.191 32.523 32.600 0.191 0.000 1.342 357 M HN 0.127 nan 8.290 nan 0.000 0.405 358 I N 0.566 121.246 120.570 0.183 0.000 2.194 358 I HA -0.386 3.794 4.170 0.017 0.000 0.246 358 I C 1.993 178.167 176.117 0.096 0.000 1.093 358 I CA 1.505 62.881 61.300 0.127 0.000 1.355 358 I CB -0.777 37.278 38.000 0.091 0.000 1.046 358 I HN 0.444 nan 8.210 nan 0.000 0.413 359 N N -0.381 118.383 118.700 0.108 0.000 2.331 359 N HA -0.194 4.556 4.740 0.017 0.000 0.180 359 N C 1.668 177.236 175.510 0.097 0.000 1.019 359 N CA 1.215 54.312 53.050 0.078 0.000 0.881 359 N CB -0.134 38.385 38.487 0.054 0.000 0.972 359 N HN 0.512 nan 8.380 nan 0.000 0.435 360 W N 2.524 123.810 121.300 -0.023 0.000 2.379 360 W HA -0.034 4.635 4.660 0.015 0.000 0.307 360 W C 2.399 178.832 176.519 -0.143 0.000 1.200 360 W CA 1.714 59.026 57.345 -0.054 0.000 1.297 360 W CB -0.411 29.027 29.460 -0.037 0.000 1.140 360 W HN -0.024 nan 8.180 nan 0.000 0.507 361 A N 1.246 123.771 122.820 -0.492 0.000 1.892 361 A HA -0.296 4.034 4.320 0.017 0.000 0.218 361 A C 1.965 179.046 177.584 -0.838 0.000 1.188 361 A CA 2.387 53.748 52.037 -1.127 0.000 0.631 361 A CB -0.941 17.465 19.000 -0.991 0.000 0.822 361 A HN 0.444 nan 8.150 nan 0.000 0.447 362 K N -0.862 119.351 120.400 -0.311 0.000 2.211 362 K HA -0.117 4.213 4.320 0.017 0.000 0.204 362 K C 1.762 178.303 176.600 -0.098 0.000 1.047 362 K CA 1.346 57.611 56.287 -0.036 0.000 0.935 362 K CB -0.137 32.379 32.500 0.027 0.000 0.728 362 K HN 0.434 nan 8.250 nan 0.000 0.452 363 R N 0.540 120.898 120.500 -0.236 0.000 2.334 363 R HA 0.107 4.457 4.340 0.017 0.000 0.216 363 R C -0.161 175.962 176.300 -0.295 0.000 0.905 363 R CA -0.110 55.870 56.100 -0.199 0.000 1.064 363 R CB 0.589 30.809 30.300 -0.134 0.000 1.046 363 R HN -0.106 nan 8.270 nan 0.000 0.508 364 V N 4.254 123.876 119.914 -0.487 0.000 2.415 364 V HA 0.109 4.239 4.120 0.017 0.000 0.267 364 V C -2.052 173.938 176.094 -0.173 0.000 1.042 364 V CA -1.736 60.291 62.300 -0.455 0.000 1.000 364 V CB 0.685 32.049 31.823 -0.766 0.000 1.015 364 V HN -0.020 nan 8.190 nan 0.000 0.478 365 P HA 0.122 nan 4.420 nan 0.000 0.264 365 P C 1.105 178.402 177.300 -0.005 0.000 1.179 365 P CA 1.576 64.648 63.100 -0.047 0.000 0.763 365 P CB 0.503 32.168 31.700 -0.058 0.000 0.806 366 G N 2.113 110.944 108.800 0.052 0.000 2.320 366 G HA2 -0.389 3.582 3.960 0.017 0.000 0.242 366 G HA3 -0.389 3.582 3.960 0.017 0.000 0.242 366 G C 0.926 175.945 174.900 0.197 0.000 1.033 366 G CA 0.314 45.487 45.100 0.122 0.000 0.620 366 G HN 0.516 nan 8.290 nan 0.000 0.517 367 F N 2.292 122.226 119.950 -0.026 0.000 2.234 367 F HA 0.091 4.628 4.527 0.015 0.000 0.299 367 F C 2.564 178.361 175.800 -0.005 0.000 1.087 367 F CA 2.371 60.351 58.000 -0.033 0.000 1.340 367 F CB 0.074 38.995 39.000 -0.131 0.000 1.031 367 F HN 0.258 nan 8.300 nan 0.000 0.500 368 V N -2.127 117.846 119.914 0.099 0.000 3.380 368 V HA -0.125 4.005 4.120 0.017 0.000 0.268 368 V C 1.235 177.291 176.094 -0.063 0.000 1.168 368 V CA 1.277 63.583 62.300 0.010 0.000 1.156 368 V CB -0.919 30.931 31.823 0.045 0.000 0.785 368 V HN 0.180 nan 8.190 nan 0.000 0.487 369 D N 0.864 121.235 120.400 -0.048 0.000 2.378 369 D HA 0.163 4.813 4.640 0.017 0.000 0.227 369 D C 0.611 176.804 176.300 -0.179 0.000 1.012 369 D CA 0.603 54.530 54.000 -0.121 0.000 0.905 369 D CB 0.184 40.882 40.800 -0.169 0.000 0.895 369 D HN 0.430 nan 8.370 nan 0.000 0.532 370 L N 0.242 121.357 121.223 -0.181 0.000 2.334 370 L HA 0.269 4.620 4.340 0.017 0.000 0.270 370 L C 0.926 177.685 176.870 -0.185 0.000 1.018 370 L CA -0.883 53.846 54.840 -0.184 0.000 0.811 370 L CB 1.605 43.525 42.059 -0.233 0.000 1.271 370 L HN -0.155 nan 8.230 nan 0.000 0.443 371 T N -1.652 112.808 114.554 -0.158 0.000 2.898 371 T HA 0.214 4.575 4.350 0.017 0.000 0.301 371 T C 1.298 175.906 174.700 -0.153 0.000 1.049 371 T CA -0.554 61.449 62.100 -0.162 0.000 1.095 371 T CB 0.805 69.573 68.868 -0.167 0.000 0.976 371 T HN 0.480 nan 8.240 nan 0.000 0.539 372 L N 0.976 122.101 121.223 -0.162 0.000 2.043 372 L HA -0.175 4.176 4.340 0.017 0.000 0.212 372 L C 2.822 179.694 176.870 0.003 0.000 1.075 372 L CA 1.851 56.632 54.840 -0.099 0.000 0.752 372 L CB -0.722 41.262 42.059 -0.125 0.000 0.891 372 L HN 0.880 nan 8.230 nan 0.000 0.432 373 H N -1.044 117.995 119.070 -0.051 0.000 2.387 373 H HA -0.175 4.392 4.556 0.018 0.000 0.299 373 H C 1.799 177.108 175.328 -0.031 0.000 1.090 373 H CA 0.968 56.991 56.048 -0.041 0.000 1.332 373 H CB 0.196 29.910 29.762 -0.080 0.000 1.386 373 H HN 0.359 nan 8.280 nan 0.000 0.516 374 D N 0.370 120.788 120.400 0.030 0.000 2.123 374 D HA -0.115 4.536 4.640 0.017 0.000 0.200 374 D C 2.174 178.551 176.300 0.129 0.000 0.976 374 D CA 0.876 54.886 54.000 0.016 0.000 0.831 374 D CB -0.182 40.568 40.800 -0.083 0.000 0.974 374 D HN 0.482 nan 8.370 nan 0.000 0.469 375 Q N 0.326 120.117 119.800 -0.015 0.000 2.084 375 Q HA -0.100 4.250 4.340 0.017 0.000 0.202 375 Q C 2.379 178.525 176.000 0.243 0.000 0.978 375 Q CA 0.865 56.663 55.803 -0.008 0.000 0.844 375 Q CB -0.114 28.549 28.738 -0.125 0.000 0.898 375 Q HN 0.136 nan 8.270 nan 0.000 0.426 376 V N 0.571 120.599 119.914 0.190 0.000 2.282 376 V HA -0.325 3.806 4.120 0.017 0.000 0.249 376 V C 2.199 178.428 176.094 0.224 0.000 1.057 376 V CA 2.451 64.870 62.300 0.199 0.000 1.032 376 V CB -0.653 31.275 31.823 0.175 0.000 0.645 376 V HN 0.453 nan 8.190 nan 0.000 0.447 377 H N -0.396 118.767 119.070 0.156 0.000 2.326 377 H HA -0.105 4.460 4.556 0.015 0.000 0.301 377 H C 2.083 177.543 175.328 0.221 0.000 1.081 377 H CA 1.946 58.095 56.048 0.168 0.000 1.334 377 H CB -0.214 29.638 29.762 0.151 0.000 1.385 377 H HN 0.320 nan 8.280 nan 0.000 0.504 378 L N -0.190 121.184 121.223 0.252 0.000 2.012 378 L HA -0.213 4.137 4.340 0.017 0.000 0.210 378 L C 2.564 179.544 176.870 0.183 0.000 1.073 378 L CA 1.295 56.261 54.840 0.209 0.000 0.748 378 L CB -0.478 41.798 42.059 0.362 0.000 0.891 378 L HN 0.344 nan 8.230 nan 0.000 0.431 379 L N -0.672 120.708 121.223 0.261 0.000 2.056 379 L HA -0.188 4.162 4.340 0.017 0.000 0.207 379 L C 2.547 179.598 176.870 0.302 0.000 1.078 379 L CA 1.193 56.197 54.840 0.274 0.000 0.749 379 L CB -0.411 41.813 42.059 0.274 0.000 0.901 379 L HN 0.280 nan 8.230 nan 0.000 0.433 380 E N -0.809 119.529 120.200 0.230 0.000 2.153 380 E HA -0.228 4.132 4.350 0.017 0.000 0.194 380 E C 2.269 179.075 176.600 0.343 0.000 0.988 380 E CA 1.461 58.036 56.400 0.291 0.000 0.811 380 E CB -0.109 29.677 29.700 0.143 0.000 0.746 380 E HN 0.559 nan 8.360 nan 0.000 0.466 381 C N 0.149 119.503 119.300 0.091 0.000 2.500 381 C HA 0.062 4.532 4.460 0.017 0.000 0.279 381 C C 2.681 177.768 174.990 0.162 0.000 1.288 381 C CA 0.796 59.846 59.018 0.054 0.000 1.710 381 C CB -0.534 27.117 27.740 -0.149 0.000 2.052 381 C HN 0.475 nan 8.230 nan 0.000 0.488 382 A N 1.008 123.914 122.820 0.142 0.000 2.218 382 A HA 0.021 4.352 4.320 0.017 0.000 0.209 382 A C 1.932 179.559 177.584 0.071 0.000 1.168 382 A CA 0.437 52.530 52.037 0.093 0.000 0.804 382 A CB -0.728 18.343 19.000 0.117 0.000 0.834 382 A HN 0.876 nan 8.150 nan 0.000 0.482 383 W N -0.551 120.805 121.300 0.094 0.000 2.338 383 W HA -0.210 4.463 4.660 0.021 0.000 0.304 383 W C 1.165 177.705 176.519 0.035 0.000 1.212 383 W CA 1.336 58.723 57.345 0.069 0.000 1.264 383 W CB -1.020 28.486 29.460 0.078 0.000 1.142 383 W HN 0.303 nan 8.180 nan 0.000 0.512 384 L N 1.685 122.342 121.223 -0.943 0.000 2.179 384 L HA -0.009 4.341 4.340 0.017 0.000 0.208 384 L C 2.592 179.233 176.870 -0.383 0.000 1.096 384 L CA 1.869 56.151 54.840 -0.930 0.000 0.779 384 L CB -0.860 40.367 42.059 -1.387 0.000 0.922 384 L HN -0.042 nan 8.230 nan 0.000 0.443 385 E N -0.226 119.810 120.200 -0.273 0.000 2.038 385 E HA -0.251 4.109 4.350 0.017 0.000 0.195 385 E C 2.232 178.795 176.600 -0.061 0.000 1.000 385 E CA 1.875 58.202 56.400 -0.122 0.000 0.803 385 E CB -0.247 29.418 29.700 -0.059 0.000 0.750 385 E HN 0.524 nan 8.360 nan 0.000 0.448 386 I N 1.240 121.783 120.570 -0.045 0.000 2.151 386 I HA -0.341 3.840 4.170 0.017 0.000 0.243 386 I C 2.448 178.539 176.117 -0.044 0.000 1.080 386 I CA 1.194 62.462 61.300 -0.054 0.000 1.339 386 I CB -0.333 37.642 38.000 -0.042 0.000 1.039 386 I HN 0.144 nan 8.210 nan 0.000 0.409 387 L N -0.442 120.779 121.223 -0.004 0.000 2.046 387 L HA -0.244 4.106 4.340 0.017 0.000 0.208 387 L C 2.649 179.523 176.870 0.007 0.000 1.077 387 L CA 1.562 56.419 54.840 0.029 0.000 0.747 387 L CB -0.485 41.633 42.059 0.099 0.000 0.896 387 L HN 0.312 nan 8.230 nan 0.000 0.432 388 M N -0.816 118.766 119.600 -0.030 0.000 2.175 388 M HA -0.204 4.286 4.480 0.017 0.000 0.264 388 M C 2.336 178.647 176.300 0.018 0.000 1.063 388 M CA 1.667 56.943 55.300 -0.040 0.000 1.119 388 M CB -0.195 32.358 32.600 -0.078 0.000 1.377 388 M HN 0.221 nan 8.290 nan 0.000 0.415 389 I N 0.118 120.738 120.570 0.082 0.000 2.439 389 I HA -0.133 4.047 4.170 0.017 0.000 0.251 389 I C 2.217 178.538 176.117 0.340 0.000 1.139 389 I CA 1.112 62.554 61.300 0.237 0.000 1.438 389 I CB -0.280 37.880 38.000 0.266 0.000 1.085 389 I HN 0.270 nan 8.210 nan 0.000 0.427 390 G N 1.144 110.093 108.800 0.248 0.000 2.433 390 G HA2 -0.310 3.660 3.960 0.017 0.000 0.216 390 G HA3 -0.310 3.660 3.960 0.017 0.000 0.216 390 G C 1.548 176.510 174.900 0.103 0.000 1.186 390 G CA 0.949 46.197 45.100 0.246 0.000 0.779 390 G HN 0.391 nan 8.290 nan 0.000 0.543 391 L N 0.976 122.200 121.223 0.003 0.000 2.013 391 L HA -0.090 4.260 4.340 0.017 0.000 0.212 391 L C 2.895 179.670 176.870 -0.159 0.000 1.073 391 L CA 1.748 56.503 54.840 -0.141 0.000 0.753 391 L CB -0.765 41.148 42.059 -0.244 0.000 0.890 391 L HN 0.091 nan 8.230 nan 0.000 0.432 392 V N -0.441 119.429 119.914 -0.073 0.000 2.287 392 V HA -0.346 3.784 4.120 0.017 0.000 0.248 392 V C 2.245 178.356 176.094 0.029 0.000 1.053 392 V CA 2.357 64.627 62.300 -0.051 0.000 1.027 392 V CB -1.172 30.645 31.823 -0.010 0.000 0.646 392 V HN 0.815 nan 8.190 nan 0.000 0.447 393 W N 2.749 123.983 121.300 -0.109 0.000 2.335 393 W HA -0.258 4.412 4.660 0.015 0.000 0.311 393 W C 2.586 178.937 176.519 -0.279 0.000 1.213 393 W CA 2.294 59.457 57.345 -0.304 0.000 1.274 393 W CB -0.187 28.686 29.460 -0.977 0.000 1.148 393 W HN 0.327 nan 8.180 nan 0.000 0.498 394 R N 0.148 120.405 120.500 -0.405 0.000 2.276 394 R HA 0.050 4.400 4.340 0.017 0.000 0.203 394 R C 1.755 177.882 176.300 -0.288 0.000 1.017 394 R CA 1.357 57.189 56.100 -0.447 0.000 1.010 394 R CB -0.752 29.415 30.300 -0.222 0.000 0.900 394 R HN -0.075 nan 8.270 nan 0.000 0.469 395 S N 0.914 116.466 115.700 -0.246 0.000 2.528 395 S HA 0.096 4.577 4.470 0.017 0.000 0.219 395 S C 1.675 176.198 174.600 -0.129 0.000 0.985 395 S CA 0.165 58.266 58.200 -0.165 0.000 0.914 395 S CB -0.035 63.026 63.200 -0.233 0.000 0.776 395 S HN 0.230 nan 8.310 nan 0.000 0.526 396 M N 1.423 120.878 119.600 -0.242 0.000 2.151 396 M HA -0.187 4.304 4.480 0.017 0.000 0.256 396 M C 1.277 177.449 176.300 -0.215 0.000 1.072 396 M CA 1.562 56.723 55.300 -0.231 0.000 1.090 396 M CB -0.315 32.050 32.600 -0.392 0.000 1.294 396 M HN 0.139 nan 8.290 nan 0.000 0.415 397 E N -0.612 119.406 120.200 -0.303 0.000 2.416 397 E HA 0.007 4.367 4.350 0.017 0.000 0.189 397 E C -0.377 175.945 176.600 -0.464 0.000 1.091 397 E CA 0.528 56.712 56.400 -0.360 0.000 0.889 397 E CB -0.530 28.912 29.700 -0.431 0.000 1.015 397 E HN 0.594 nan 8.360 nan 0.000 0.479 398 H N 0.347 119.328 119.070 -0.148 0.000 2.360 398 H HA 0.234 4.800 4.556 0.017 0.000 0.233 398 H C -2.368 172.906 175.328 -0.090 0.000 1.473 398 H CA -2.051 53.929 56.048 -0.113 0.000 1.352 398 H CB 0.416 30.104 29.762 -0.124 0.000 1.493 398 H HN -0.080 nan 8.280 nan 0.000 0.533 399 P HA -0.013 nan 4.420 nan 0.000 0.258 399 P C 1.137 178.445 177.300 0.013 0.000 1.172 399 P CA 1.289 64.380 63.100 -0.014 0.000 0.762 399 P CB 0.589 32.272 31.700 -0.029 0.000 0.764 400 G N 2.253 111.063 108.800 0.016 0.000 2.176 400 G HA2 -0.242 3.729 3.960 0.017 0.000 0.253 400 G HA3 -0.242 3.729 3.960 0.017 0.000 0.253 400 G C -0.002 174.947 174.900 0.082 0.000 0.979 400 G CA -0.071 45.054 45.100 0.041 0.000 0.641 400 G HN 0.548 nan 8.290 nan 0.000 0.530 401 K N -0.567 119.868 120.400 0.059 0.000 2.435 401 K HA 0.758 5.088 4.320 0.017 0.000 0.251 401 K C -0.616 175.942 176.600 -0.069 0.000 0.954 401 K CA -0.920 55.403 56.287 0.060 0.000 0.820 401 K CB 2.179 34.697 32.500 0.031 0.000 1.292 401 K HN 0.066 nan 8.250 nan 0.000 0.436 402 L N 3.006 124.141 121.223 -0.147 0.000 2.298 402 L HA 0.400 4.750 4.340 0.017 0.000 0.284 402 L C -0.596 175.982 176.870 -0.487 0.000 1.013 402 L CA -0.748 53.781 54.840 -0.518 0.000 0.824 402 L CB 1.252 42.674 42.059 -1.062 0.000 1.221 402 L HN 0.434 nan 8.230 nan 0.000 0.418 403 L N 3.512 124.450 121.223 -0.474 0.000 2.422 403 L HA 0.227 4.577 4.340 0.017 0.000 0.256 403 L C 0.554 177.228 176.870 -0.327 0.000 1.202 403 L CA -0.004 54.623 54.840 -0.356 0.000 1.119 403 L CB -0.102 41.723 42.059 -0.390 0.000 1.383 403 L HN 0.493 nan 8.230 nan 0.000 0.411 404 F N 2.508 122.361 119.950 -0.162 0.000 2.216 404 F HA 0.076 4.612 4.527 0.015 0.000 0.300 404 F C 1.417 177.144 175.800 -0.122 0.000 1.085 404 F CA 0.858 58.784 58.000 -0.124 0.000 1.326 404 F CB -0.168 38.773 39.000 -0.098 0.000 1.027 404 F HN 0.514 nan 8.300 nan 0.000 0.497 405 A N -1.702 121.133 122.820 0.025 0.000 2.608 405 A HA 0.490 4.820 4.320 0.017 0.000 0.292 405 A C -2.160 175.307 177.584 -0.194 0.000 1.066 405 A CA -1.063 50.905 52.037 -0.115 0.000 0.676 405 A CB 0.303 19.267 19.000 -0.061 0.000 1.277 405 A HN -0.182 nan 8.150 nan 0.000 0.413 406 P HA -0.135 nan 4.420 nan 0.000 0.220 406 P C 0.637 177.874 177.300 -0.104 0.000 1.144 406 P CA 1.852 64.771 63.100 -0.301 0.000 0.800 406 P CB 0.074 31.463 31.700 -0.518 0.000 0.772 407 N N -1.148 117.537 118.700 -0.024 0.000 2.273 407 N HA 0.111 4.862 4.740 0.017 0.000 0.231 407 N C -0.219 175.353 175.510 0.103 0.000 1.134 407 N CA -0.103 53.041 53.050 0.157 0.000 0.856 407 N CB -0.109 38.589 38.487 0.352 0.000 1.068 407 N HN 0.037 nan 8.380 nan 0.000 0.510 408 L N 0.771 122.005 121.223 0.019 0.000 2.420 408 L HA 0.421 4.771 4.340 0.017 0.000 0.260 408 L C -1.705 175.207 176.870 0.070 0.000 1.508 408 L CA -0.583 54.256 54.840 -0.001 0.000 0.835 408 L CB 1.010 43.084 42.059 0.025 0.000 1.018 408 L HN 0.083 nan 8.230 nan 0.000 0.520 409 L N 3.165 124.394 121.223 0.009 0.000 2.283 409 L HA 0.618 4.968 4.340 0.017 0.000 0.281 409 L C -1.096 175.806 176.870 0.053 0.000 1.033 409 L CA 0.029 54.860 54.840 -0.015 0.000 0.848 409 L CB 0.620 42.610 42.059 -0.115 0.000 1.226 409 L HN 0.325 nan 8.230 nan 0.000 0.429 410 L N 2.979 124.306 121.223 0.172 0.000 2.332 410 L HA 0.699 5.049 4.340 0.017 0.000 0.269 410 L C -0.582 176.477 176.870 0.316 0.000 1.016 410 L CA -1.045 53.928 54.840 0.222 0.000 0.809 410 L CB 1.759 44.002 42.059 0.306 0.000 1.280 410 L HN 0.554 nan 8.230 nan 0.000 0.447 411 D N -1.448 119.049 120.400 0.160 0.000 2.497 411 D HA 0.258 4.908 4.640 0.017 0.000 0.243 411 D C 0.609 176.672 176.300 -0.395 0.000 1.039 411 D CA -1.006 53.041 54.000 0.078 0.000 1.052 411 D CB 0.883 41.689 40.800 0.010 0.000 1.344 411 D HN 0.524 nan 8.370 nan 0.000 0.553 412 R N 0.137 120.362 120.500 -0.460 0.000 2.200 412 R HA -0.135 4.215 4.340 0.017 0.000 0.234 412 R C 0.432 176.403 176.300 -0.547 0.000 1.127 412 R CA 1.004 56.612 56.100 -0.820 0.000 0.989 412 R CB -0.590 29.507 30.300 -0.339 0.000 0.869 412 R HN 0.240 nan 8.270 nan 0.000 0.459 413 N N 0.904 119.414 118.700 -0.316 0.000 2.309 413 N HA -0.109 4.641 4.740 0.017 0.000 0.182 413 N C 1.390 176.767 175.510 -0.222 0.000 1.018 413 N CA 1.226 54.150 53.050 -0.211 0.000 0.876 413 N CB 0.033 38.450 38.487 -0.117 0.000 0.972 413 N HN 0.509 nan 8.380 nan 0.000 0.434 414 Q N -1.010 118.621 119.800 -0.282 0.000 2.204 414 Q HA 0.157 4.508 4.340 0.017 0.000 0.198 414 Q C 1.807 177.620 176.000 -0.312 0.000 0.946 414 Q CA 0.867 56.517 55.803 -0.256 0.000 0.859 414 Q CB 0.025 28.617 28.738 -0.243 0.000 0.946 414 Q HN 0.303 nan 8.270 nan 0.000 0.474 415 G N 1.162 109.737 108.800 -0.375 0.000 2.776 415 G HA2 -0.224 3.746 3.960 0.017 0.000 0.209 415 G HA3 -0.224 3.746 3.960 0.017 0.000 0.209 415 G C 1.227 176.009 174.900 -0.197 0.000 1.145 415 G CA 0.481 45.432 45.100 -0.249 0.000 0.791 415 G HN 0.148 nan 8.290 nan 0.000 0.530 416 K N 0.915 121.187 120.400 -0.213 0.000 2.089 416 K HA -0.246 4.084 4.320 0.017 0.000 0.210 416 K C 2.355 178.909 176.600 -0.077 0.000 1.048 416 K CA 2.122 58.328 56.287 -0.136 0.000 0.926 416 K CB -0.878 31.553 32.500 -0.115 0.000 0.714 416 K HN 0.423 nan 8.250 nan 0.000 0.448 417 C N -0.887 118.374 119.300 -0.066 0.000 2.562 417 C HA 0.328 4.798 4.460 0.017 0.000 0.266 417 C C 0.579 175.567 174.990 -0.002 0.000 1.382 417 C CA -0.983 58.023 59.018 -0.021 0.000 1.742 417 C CB -0.917 26.828 27.740 0.007 0.000 1.812 417 C HN 0.062 nan 8.230 nan 0.000 0.559 418 V N 2.666 122.574 119.914 -0.011 0.000 2.368 418 V HA 0.192 4.322 4.120 0.017 0.000 0.266 418 V C 0.419 176.553 176.094 0.067 0.000 1.045 418 V CA 0.090 62.418 62.300 0.046 0.000 0.899 418 V CB 0.457 32.321 31.823 0.068 0.000 1.006 418 V HN 0.538 nan 8.190 nan 0.000 0.470 419 E N 4.224 124.485 120.200 0.101 0.000 2.606 419 E HA 0.235 4.596 4.350 0.017 0.000 0.248 419 E C 1.281 177.986 176.600 0.174 0.000 1.005 419 E CA 1.006 57.468 56.400 0.104 0.000 0.946 419 E CB -0.009 29.747 29.700 0.093 0.000 0.928 419 E HN 1.027 nan 8.360 nan 0.000 0.494 420 G N 4.075 112.899 108.800 0.040 0.000 2.157 420 G HA2 -0.337 3.633 3.960 0.017 0.000 0.248 420 G HA3 -0.337 3.633 3.960 0.017 0.000 0.248 420 G C 0.576 175.300 174.900 -0.294 0.000 0.979 420 G CA 0.499 45.575 45.100 -0.041 0.000 0.650 420 G HN 0.626 nan 8.290 nan 0.000 0.529 421 M N 0.137 119.570 119.600 -0.279 0.000 2.334 421 M HA 0.399 4.889 4.480 0.017 0.000 0.266 421 M C 2.299 178.554 176.300 -0.074 0.000 1.082 421 M CA 2.029 57.144 55.300 -0.308 0.000 1.141 421 M CB -0.100 32.420 32.600 -0.133 0.000 1.380 421 M HN 0.404 nan 8.290 nan 0.000 0.440 422 V N 0.553 120.434 119.914 -0.055 0.000 2.332 422 V HA -0.292 3.838 4.120 0.017 0.000 0.248 422 V C 1.778 177.899 176.094 0.045 0.000 1.055 422 V CA 2.472 64.762 62.300 -0.017 0.000 1.038 422 V CB -0.387 31.388 31.823 -0.081 0.000 0.651 422 V HN 0.591 nan 8.190 nan 0.000 0.450 423 E N 0.246 120.447 120.200 0.001 0.000 2.058 423 E HA -0.225 4.135 4.350 0.017 0.000 0.194 423 E C 1.934 178.553 176.600 0.032 0.000 0.997 423 E CA 2.206 58.614 56.400 0.014 0.000 0.801 423 E CB -0.353 29.342 29.700 -0.008 0.000 0.746 423 E HN 0.699 nan 8.360 nan 0.000 0.450 424 I N -0.261 120.310 120.570 0.001 0.000 2.394 424 I HA -0.195 3.985 4.170 0.017 0.000 0.251 424 I C 1.977 178.118 176.117 0.041 0.000 1.136 424 I CA 0.666 61.959 61.300 -0.013 0.000 1.425 424 I CB -0.158 37.799 38.000 -0.073 0.000 1.079 424 I HN 0.057 nan 8.210 nan 0.000 0.425 425 F N 1.970 121.892 119.950 -0.046 0.000 2.102 425 F HA -0.286 4.249 4.527 0.015 0.000 0.298 425 F C 2.216 177.999 175.800 -0.029 0.000 1.105 425 F CA 1.838 59.824 58.000 -0.023 0.000 1.239 425 F CB -0.106 38.883 39.000 -0.017 0.000 0.991 425 F HN 0.093 nan 8.300 nan 0.000 0.474 426 D N 0.022 120.566 120.400 0.242 0.000 2.104 426 D HA -0.240 4.410 4.640 0.017 0.000 0.194 426 D C 2.351 178.701 176.300 0.084 0.000 0.994 426 D CA 1.702 55.785 54.000 0.139 0.000 0.830 426 D CB -0.473 40.380 40.800 0.088 0.000 0.959 426 D HN 0.315 nan 8.370 nan 0.000 0.452 427 M N -0.136 119.517 119.600 0.089 0.000 2.080 427 M HA -0.153 4.337 4.480 0.017 0.000 0.260 427 M C 2.359 178.699 176.300 0.068 0.000 1.068 427 M CA 1.210 56.594 55.300 0.140 0.000 1.109 427 M CB -0.396 32.284 32.600 0.134 0.000 1.342 427 M HN 0.017 nan 8.290 nan 0.000 0.405 428 L N -0.051 121.151 121.223 -0.034 0.000 2.056 428 L HA -0.191 4.159 4.340 0.017 0.000 0.207 428 L C 2.347 179.121 176.870 -0.161 0.000 1.078 428 L CA 1.038 55.798 54.840 -0.133 0.000 0.749 428 L CB -0.551 41.361 42.059 -0.246 0.000 0.901 428 L HN 0.279 nan 8.230 nan 0.000 0.433 429 L N -0.684 120.463 121.223 -0.127 0.000 2.191 429 L HA -0.187 4.163 4.340 0.017 0.000 0.212 429 L C 2.757 179.576 176.870 -0.086 0.000 1.103 429 L CA 0.994 55.778 54.840 -0.094 0.000 0.769 429 L CB -0.649 41.413 42.059 0.005 0.000 0.908 429 L HN 0.248 nan 8.230 nan 0.000 0.438 430 A N -0.357 122.420 122.820 -0.071 0.000 1.873 430 A HA -0.168 4.162 4.320 0.017 0.000 0.215 430 A C 2.369 179.847 177.584 -0.176 0.000 1.186 430 A CA 2.102 54.080 52.037 -0.099 0.000 0.616 430 A CB -0.906 18.046 19.000 -0.080 0.000 0.823 430 A HN 0.374 nan 8.150 nan 0.000 0.442 431 T N -0.407 114.022 114.554 -0.209 0.000 2.759 431 T HA -0.146 4.214 4.350 0.017 0.000 0.269 431 T C 2.202 176.616 174.700 -0.477 0.000 1.042 431 T CA 1.692 63.566 62.100 -0.377 0.000 1.140 431 T CB -0.356 68.316 68.868 -0.326 0.000 0.864 431 T HN 0.447 nan 8.240 nan 0.000 0.455 432 S N 0.801 116.331 115.700 -0.283 0.000 2.355 432 S HA -0.100 4.380 4.470 0.017 0.000 0.222 432 S C 2.378 176.918 174.600 -0.100 0.000 1.031 432 S CA 1.342 59.435 58.200 -0.177 0.000 0.993 432 S CB -0.494 62.622 63.200 -0.140 0.000 0.859 432 S HN 0.497 nan 8.310 nan 0.000 0.453 433 S N 1.231 116.870 115.700 -0.102 0.000 2.400 433 S HA -0.118 4.362 4.470 0.017 0.000 0.232 433 S C 1.842 176.415 174.600 -0.046 0.000 1.025 433 S CA 1.446 59.608 58.200 -0.064 0.000 0.993 433 S CB -0.401 62.761 63.200 -0.063 0.000 0.808 433 S HN 0.490 nan 8.310 nan 0.000 0.478 434 R N 1.089 121.533 120.500 -0.093 0.000 2.062 434 R HA -0.008 4.342 4.340 0.017 0.000 0.231 434 R C 1.747 178.123 176.300 0.127 0.000 1.136 434 R CA 1.514 57.587 56.100 -0.044 0.000 0.948 434 R CB -0.830 29.383 30.300 -0.145 0.000 0.845 434 R HN 0.280 nan 8.270 nan 0.000 0.430 435 F N 1.090 121.045 119.950 0.008 0.000 2.120 435 F HA -0.123 4.415 4.527 0.018 0.000 0.300 435 F C 2.442 178.252 175.800 0.018 0.000 1.095 435 F CA 1.622 59.647 58.000 0.042 0.000 1.249 435 F CB -1.010 38.039 39.000 0.081 0.000 0.995 435 F HN 0.162 nan 8.300 nan 0.000 0.480 436 R N 0.190 120.791 120.500 0.168 0.000 2.070 436 R HA -0.222 4.128 4.340 0.017 0.000 0.233 436 R C 2.327 178.653 176.300 0.045 0.000 1.137 436 R CA 1.824 57.956 56.100 0.054 0.000 0.945 436 R CB -0.495 29.800 30.300 -0.009 0.000 0.845 436 R HN 0.281 nan 8.270 nan 0.000 0.430 437 M N -0.035 119.591 119.600 0.043 0.000 2.213 437 M HA -0.141 4.349 4.480 0.017 0.000 0.263 437 M C 1.789 178.115 176.300 0.043 0.000 1.062 437 M CA 1.716 57.033 55.300 0.028 0.000 1.105 437 M CB 0.149 32.758 32.600 0.016 0.000 1.385 437 M HN 0.242 nan 8.290 nan 0.000 0.417 438 M N -0.618 119.029 119.600 0.079 0.000 2.506 438 M HA 0.036 4.526 4.480 0.017 0.000 0.260 438 M C 0.489 176.826 176.300 0.061 0.000 1.104 438 M CA 0.331 55.675 55.300 0.073 0.000 1.112 438 M CB -0.065 32.600 32.600 0.109 0.000 1.401 438 M HN 0.448 nan 8.290 nan 0.000 0.473 439 N N 1.293 120.033 118.700 0.068 0.000 2.814 439 N HA -0.145 4.605 4.740 0.017 0.000 0.247 439 N C -0.902 174.652 175.510 0.072 0.000 1.089 439 N CA 0.058 53.140 53.050 0.053 0.000 0.682 439 N CB -1.440 37.066 38.487 0.030 0.000 0.970 439 N HN 0.255 nan 8.380 nan 0.000 0.554 440 L N 0.692 121.974 121.223 0.098 0.000 2.578 440 L HA 0.149 4.500 4.340 0.017 0.000 0.279 440 L C 0.489 177.476 176.870 0.194 0.000 1.227 440 L CA 0.901 55.785 54.840 0.074 0.000 0.900 440 L CB 0.464 42.494 42.059 -0.048 0.000 1.144 440 L HN 0.231 nan 8.230 nan 0.000 0.496 441 Q N 3.414 123.274 119.800 0.099 0.000 2.205 441 Q HA 0.320 4.670 4.340 0.017 0.000 0.249 441 Q C 1.015 177.017 176.000 0.004 0.000 0.948 441 Q CA 0.255 56.137 55.803 0.131 0.000 0.895 441 Q CB 1.287 30.062 28.738 0.061 0.000 1.249 441 Q HN 0.879 nan 8.270 nan 0.000 0.458 442 G N 1.522 110.359 108.800 0.062 0.000 2.491 442 G HA2 -0.324 3.647 3.960 0.017 0.000 0.218 442 G HA3 -0.324 3.647 3.960 0.017 0.000 0.218 442 G C 0.961 175.784 174.900 -0.129 0.000 1.180 442 G CA 1.035 46.040 45.100 -0.157 0.000 0.774 442 G HN 0.604 nan 8.290 nan 0.000 0.562 443 E N 0.537 120.711 120.200 -0.043 0.000 2.171 443 E HA -0.103 4.257 4.350 0.017 0.000 0.197 443 E C 2.391 178.943 176.600 -0.080 0.000 0.997 443 E CA 1.390 57.764 56.400 -0.044 0.000 0.810 443 E CB -0.111 29.589 29.700 -0.000 0.000 0.738 443 E HN 0.654 nan 8.360 nan 0.000 0.467 444 E N -0.776 119.371 120.200 -0.089 0.000 2.170 444 E HA -0.091 4.270 4.350 0.017 0.000 0.191 444 E C 1.667 178.166 176.600 -0.169 0.000 0.981 444 E CA 0.429 56.767 56.400 -0.104 0.000 0.830 444 E CB -0.116 29.535 29.700 -0.081 0.000 0.775 444 E HN 0.251 nan 8.360 nan 0.000 0.470 445 F N 1.900 121.588 119.950 -0.435 0.000 2.075 445 F HA -0.217 4.320 4.527 0.015 0.000 0.297 445 F C 2.185 177.750 175.800 -0.391 0.000 1.113 445 F CA 1.568 59.218 58.000 -0.584 0.000 1.218 445 F CB -0.680 37.604 39.000 -1.193 0.000 0.984 445 F HN -0.088 nan 8.300 nan 0.000 0.472 446 V N -1.035 118.466 119.914 -0.687 0.000 2.490 446 V HA -0.264 3.866 4.120 0.017 0.000 0.250 446 V C 2.397 178.304 176.094 -0.312 0.000 1.061 446 V CA 1.756 63.700 62.300 -0.593 0.000 1.064 446 V CB -2.002 29.646 31.823 -0.290 0.000 0.670 446 V HN 0.562 nan 8.190 nan 0.000 0.461 447 C N 0.321 119.489 119.300 -0.221 0.000 2.413 447 C HA -0.065 4.405 4.460 0.017 0.000 0.277 447 C C 2.774 177.690 174.990 -0.123 0.000 1.228 447 C CA 1.464 60.404 59.018 -0.131 0.000 1.731 447 C CB -1.286 26.400 27.740 -0.090 0.000 2.042 447 C HN 0.624 nan 8.230 nan 0.000 0.468 448 L N 0.690 121.820 121.223 -0.154 0.000 2.013 448 L HA -0.248 4.103 4.340 0.017 0.000 0.212 448 L C 2.618 179.428 176.870 -0.100 0.000 1.073 448 L CA 1.985 56.764 54.840 -0.101 0.000 0.753 448 L CB -0.705 41.302 42.059 -0.088 0.000 0.890 448 L HN 0.421 nan 8.230 nan 0.000 0.432 449 K N -0.440 119.821 120.400 -0.233 0.000 2.097 449 K HA -0.124 4.207 4.320 0.017 0.000 0.205 449 K C 2.205 178.849 176.600 0.073 0.000 1.050 449 K CA 1.456 57.624 56.287 -0.198 0.000 0.938 449 K CB 0.079 32.250 32.500 -0.549 0.000 0.718 449 K HN 0.092 nan 8.250 nan 0.000 0.442 450 S N 0.607 116.351 115.700 0.073 0.000 2.387 450 S HA -0.022 4.459 4.470 0.017 0.000 0.226 450 S C 1.778 176.389 174.600 0.019 0.000 1.026 450 S CA 0.957 59.205 58.200 0.080 0.000 0.972 450 S CB -0.179 63.012 63.200 -0.015 0.000 0.814 450 S HN 0.240 nan 8.310 nan 0.000 0.477 451 I N 1.641 122.209 120.570 -0.005 0.000 2.118 451 I HA -0.241 3.940 4.170 0.017 0.000 0.241 451 I C 2.026 178.152 176.117 0.015 0.000 1.070 451 I CA 1.361 62.658 61.300 -0.005 0.000 1.327 451 I CB -0.421 37.579 38.000 -0.000 0.000 1.034 451 I HN 0.251 nan 8.210 nan 0.000 0.405 452 I N 0.097 120.689 120.570 0.037 0.000 2.194 452 I HA -0.329 3.851 4.170 0.017 0.000 0.246 452 I C 2.509 178.665 176.117 0.066 0.000 1.093 452 I CA 1.422 62.754 61.300 0.053 0.000 1.355 452 I CB -0.344 37.688 38.000 0.054 0.000 1.046 452 I HN 0.307 nan 8.210 nan 0.000 0.413 453 L N 0.592 121.876 121.223 0.102 0.000 2.072 453 L HA -0.133 4.217 4.340 0.017 0.000 0.205 453 L C 2.254 179.177 176.870 0.088 0.000 1.079 453 L CA 1.740 56.654 54.840 0.123 0.000 0.752 453 L CB -0.331 41.809 42.059 0.136 0.000 0.906 453 L HN 0.095 nan 8.230 nan 0.000 0.436 454 L N -0.303 120.939 121.223 0.032 0.000 2.072 454 L HA -0.127 4.223 4.340 0.017 0.000 0.205 454 L C 2.378 179.164 176.870 -0.140 0.000 1.079 454 L CA 1.436 56.257 54.840 -0.032 0.000 0.752 454 L CB -0.896 41.115 42.059 -0.079 0.000 0.906 454 L HN 0.407 nan 8.230 nan 0.000 0.436 455 N N 0.112 118.744 118.700 -0.113 0.000 2.092 455 N HA -0.157 4.593 4.740 0.017 0.000 0.189 455 N C 1.908 177.306 175.510 -0.187 0.000 1.040 455 N CA 1.728 54.670 53.050 -0.180 0.000 0.845 455 N CB -0.135 38.319 38.487 -0.055 0.000 1.017 455 N HN 0.025 nan 8.380 nan 0.000 0.426 456 S N -1.438 114.241 115.700 -0.035 0.000 2.423 456 S HA -0.089 4.391 4.470 0.017 0.000 0.238 456 S C 1.429 176.053 174.600 0.040 0.000 1.028 456 S CA 1.359 59.584 58.200 0.041 0.000 1.000 456 S CB -0.535 62.701 63.200 0.060 0.000 0.797 456 S HN 0.650 nan 8.310 nan 0.000 0.487 457 G N -0.621 108.164 108.800 -0.025 0.000 3.596 457 G HA2 0.283 4.254 3.960 0.017 0.000 0.274 457 G HA3 0.283 4.254 3.960 0.017 0.000 0.274 457 G C 0.794 175.711 174.900 0.029 0.000 1.007 457 G CA -0.135 45.020 45.100 0.092 0.000 0.825 457 G HN 0.323 nan 8.290 nan 0.000 0.508 458 V N 0.138 119.819 119.914 -0.388 0.000 2.591 458 V HA -0.046 4.084 4.120 0.017 0.000 0.249 458 V C 2.233 178.051 176.094 -0.461 0.000 1.053 458 V CA 1.383 63.216 62.300 -0.777 0.000 1.068 458 V CB -0.435 30.847 31.823 -0.902 0.000 0.689 458 V HN 0.466 nan 8.190 nan 0.000 0.462 459 Y N 1.019 121.305 120.300 -0.023 0.000 2.274 459 Y HA -0.110 4.452 4.550 0.020 0.000 0.290 459 Y C 2.428 178.389 175.900 0.100 0.000 1.145 459 Y CA 1.427 59.559 58.100 0.054 0.000 1.203 459 Y CB -1.180 37.316 38.460 0.060 0.000 0.984 459 Y HN 0.468 nan 8.280 nan 0.000 0.533 460 T N -2.339 112.380 114.554 0.276 0.000 3.330 460 T HA 0.190 4.550 4.350 0.017 0.000 0.249 460 T C 0.050 174.869 174.700 0.198 0.000 0.980 460 T CA -0.259 61.992 62.100 0.252 0.000 0.920 460 T CB -1.090 67.979 68.868 0.336 0.000 1.065 460 T HN -0.176 nan 8.240 nan 0.000 0.588 466 L N 1.057 122.276 121.223 -0.006 0.000 2.577 466 L HA 0.527 4.877 4.340 0.017 0.000 0.225 466 L C 2.507 179.377 176.870 0.000 0.000 1.053 466 L CA 1.523 56.364 54.840 0.001 0.000 0.866 466 L CB -0.934 41.123 42.059 -0.002 0.000 1.132 466 L HN 0.299 nan 8.230 nan 0.000 0.486 467 K N -0.359 120.033 120.400 -0.014 0.000 2.486 467 K HA 0.056 4.386 4.320 0.017 0.000 0.194 467 K C 2.397 178.988 176.600 -0.015 0.000 1.033 467 K CA 1.161 57.435 56.287 -0.021 0.000 1.004 467 K CB -0.099 32.376 32.500 -0.042 0.000 0.798 467 K HN 0.755 nan 8.250 nan 0.000 0.495 468 S N 1.080 116.776 115.700 -0.007 0.000 2.362 468 S HA 0.118 4.598 4.470 0.017 0.000 0.221 468 S C 1.791 176.449 174.600 0.097 0.000 1.032 468 S CA 0.897 59.103 58.200 0.010 0.000 0.973 468 S CB -0.168 63.030 63.200 -0.003 0.000 0.849 468 S HN 0.310 nan 8.310 nan 0.000 0.465 469 L N 1.345 122.615 121.223 0.079 0.000 2.217 469 L HA 0.012 4.362 4.340 0.017 0.000 0.211 469 L C 2.424 179.355 176.870 0.102 0.000 1.107 469 L CA 0.780 55.679 54.840 0.099 0.000 0.783 469 L CB -0.419 41.682 42.059 0.069 0.000 0.919 469 L HN 0.176 nan 8.230 nan 0.000 0.442 470 E N 0.156 120.401 120.200 0.075 0.000 2.107 470 E HA -0.146 4.214 4.350 0.017 0.000 0.191 470 E C 2.078 178.743 176.600 0.110 0.000 0.982 470 E CA 0.785 57.228 56.400 0.071 0.000 0.809 470 E CB 0.024 29.740 29.700 0.027 0.000 0.756 470 E HN 0.447 nan 8.360 nan 0.000 0.459 471 E N 1.073 121.346 120.200 0.122 0.000 2.028 471 E HA -0.138 4.222 4.350 0.017 0.000 0.191 471 E C 2.073 178.828 176.600 0.258 0.000 0.988 471 E CA 0.687 57.203 56.400 0.194 0.000 0.799 471 E CB -0.159 29.660 29.700 0.197 0.000 0.755 471 E HN 0.132 nan 8.360 nan 0.000 0.447 472 K N 0.856 121.418 120.400 0.271 0.000 2.034 472 K HA -0.210 4.121 4.320 0.017 0.000 0.214 472 K C 2.013 178.671 176.600 0.097 0.000 1.051 472 K CA 1.943 58.295 56.287 0.109 0.000 0.931 472 K CB -0.113 32.508 32.500 0.201 0.000 0.715 472 K HN 0.062 nan 8.250 nan 0.000 0.446 473 D N -0.835 119.673 120.400 0.182 0.000 2.178 473 D HA -0.176 4.474 4.640 0.017 0.000 0.202 473 D C 1.856 178.240 176.300 0.140 0.000 0.974 473 D CA 1.043 55.155 54.000 0.188 0.000 0.841 473 D CB 0.096 40.977 40.800 0.135 0.000 0.953 473 D HN 0.325 nan 8.370 nan 0.000 0.478 474 H N 1.014 120.103 119.070 0.031 0.000 2.293 474 H HA -0.058 4.508 4.556 0.017 0.000 0.300 474 H C 2.250 177.555 175.328 -0.037 0.000 1.082 474 H CA 1.671 57.719 56.048 0.001 0.000 1.308 474 H CB -0.438 29.322 29.762 -0.003 0.000 1.375 474 H HN 0.124 nan 8.280 nan 0.000 0.495 475 I N -0.030 120.415 120.570 -0.209 0.000 2.286 475 I HA -0.289 3.891 4.170 0.017 0.000 0.248 475 I C 2.228 178.140 176.117 -0.341 0.000 1.115 475 I CA 1.274 62.361 61.300 -0.356 0.000 1.392 475 I CB -0.483 37.268 38.000 -0.414 0.000 1.065 475 I HN 0.452 nan 8.210 nan 0.000 0.418 476 H N 1.081 120.069 119.070 -0.136 0.000 2.353 476 H HA -0.061 4.504 4.556 0.015 0.000 0.300 476 H C 2.420 177.692 175.328 -0.092 0.000 1.090 476 H CA 1.229 57.217 56.048 -0.101 0.000 1.327 476 H CB -0.206 29.519 29.762 -0.062 0.000 1.383 476 H HN 0.321 nan 8.280 nan 0.000 0.508 477 R N 0.204 120.711 120.500 0.011 0.000 2.081 477 R HA -0.087 4.263 4.340 0.017 0.000 0.235 477 R C 2.465 178.716 176.300 -0.082 0.000 1.131 477 R CA 1.253 57.337 56.100 -0.026 0.000 0.960 477 R CB -0.218 30.070 30.300 -0.020 0.000 0.856 477 R HN 0.091 nan 8.270 nan 0.000 0.436 478 V N 1.386 121.192 119.914 -0.179 0.000 2.358 478 V HA -0.202 3.928 4.120 0.017 0.000 0.246 478 V C 2.303 178.331 176.094 -0.109 0.000 1.047 478 V CA 1.512 63.706 62.300 -0.178 0.000 1.035 478 V CB -0.428 31.229 31.823 -0.277 0.000 0.658 478 V HN 0.261 nan 8.190 nan 0.000 0.452 479 L N -0.111 121.052 121.223 -0.099 0.000 2.083 479 L HA -0.192 4.158 4.340 0.017 0.000 0.209 479 L C 2.382 179.239 176.870 -0.022 0.000 1.083 479 L CA 1.483 56.290 54.840 -0.055 0.000 0.752 479 L CB -0.686 41.348 42.059 -0.042 0.000 0.899 479 L HN 0.338 nan 8.230 nan 0.000 0.433 480 D N 0.059 120.453 120.400 -0.011 0.000 2.097 480 D HA -0.172 4.479 4.640 0.017 0.000 0.195 480 D C 2.195 178.487 176.300 -0.012 0.000 0.989 480 D CA 1.054 55.053 54.000 -0.001 0.000 0.827 480 D CB -0.071 40.732 40.800 0.006 0.000 0.966 480 D HN 0.219 nan 8.370 nan 0.000 0.456 481 K N 0.393 120.776 120.400 -0.028 0.000 2.074 481 K HA -0.113 4.217 4.320 0.017 0.000 0.209 481 K C 2.311 178.892 176.600 -0.032 0.000 1.048 481 K CA 0.757 57.024 56.287 -0.033 0.000 0.926 481 K CB -0.253 32.219 32.500 -0.047 0.000 0.713 481 K HN 0.269 nan 8.250 nan 0.000 0.444 482 I N 0.814 121.362 120.570 -0.037 0.000 2.394 482 I HA -0.212 3.968 4.170 0.017 0.000 0.251 482 I C 2.143 178.251 176.117 -0.015 0.000 1.136 482 I CA 1.039 62.319 61.300 -0.034 0.000 1.425 482 I CB -0.580 37.395 38.000 -0.042 0.000 1.079 482 I HN 0.149 nan 8.210 nan 0.000 0.425 483 T N 0.259 114.809 114.554 -0.005 0.000 2.708 483 T HA -0.170 4.190 4.350 0.017 0.000 0.266 483 T C 1.514 176.225 174.700 0.019 0.000 1.037 483 T CA 1.543 63.649 62.100 0.011 0.000 1.146 483 T CB -0.305 68.573 68.868 0.017 0.000 0.865 483 T HN 0.289 nan 8.240 nan 0.000 0.435 484 D N 0.839 121.248 120.400 0.014 0.000 2.149 484 D HA -0.074 4.576 4.640 0.017 0.000 0.198 484 D C 2.263 178.586 176.300 0.038 0.000 0.990 484 D CA 1.195 55.209 54.000 0.023 0.000 0.839 484 D CB -0.505 40.298 40.800 0.005 0.000 0.948 484 D HN 0.336 nan 8.370 nan 0.000 0.460 485 T N 0.578 115.140 114.554 0.013 0.000 2.857 485 T HA 0.010 4.370 4.350 0.017 0.000 0.266 485 T C 2.194 176.931 174.700 0.062 0.000 1.048 485 T CA 0.240 62.351 62.100 0.019 0.000 1.139 485 T CB -0.124 68.728 68.868 -0.028 0.000 0.874 485 T HN 0.109 nan 8.240 nan 0.000 0.455 486 L N 0.504 121.748 121.223 0.034 0.000 2.083 486 L HA -0.079 4.271 4.340 0.017 0.000 0.209 486 L C 2.371 179.268 176.870 0.046 0.000 1.083 486 L CA 0.854 55.711 54.840 0.029 0.000 0.752 486 L CB -0.405 41.663 42.059 0.014 0.000 0.899 486 L HN 0.260 nan 8.230 nan 0.000 0.433 487 I N -0.888 119.717 120.570 0.059 0.000 2.162 487 I HA -0.299 3.881 4.170 0.017 0.000 0.238 487 I C 2.434 178.589 176.117 0.062 0.000 1.076 487 I CA 1.495 62.827 61.300 0.053 0.000 1.353 487 I CB -1.241 36.792 38.000 0.055 0.000 1.063 487 I HN 0.333 nan 8.210 nan 0.000 0.408 488 H N 1.461 120.530 119.070 -0.002 0.000 2.286 488 H HA -0.267 4.299 4.556 0.017 0.000 0.284 488 H C 2.264 177.589 175.328 -0.005 0.000 1.116 488 H CA 2.613 58.660 56.048 -0.003 0.000 1.175 488 H CB -0.488 29.271 29.762 -0.005 0.000 1.347 488 H HN 0.200 nan 8.280 nan 0.000 0.475 489 L N -0.780 120.491 121.223 0.081 0.000 1.971 489 L HA -0.296 4.054 4.340 0.017 0.000 0.215 489 L C 2.850 179.695 176.870 -0.043 0.000 1.072 489 L CA 2.145 56.994 54.840 0.015 0.000 0.758 489 L CB -0.469 41.618 42.059 0.047 0.000 0.889 489 L HN 0.457 nan 8.230 nan 0.000 0.433 490 M N -0.893 118.692 119.600 -0.025 0.000 2.117 490 M HA -0.170 4.320 4.480 0.017 0.000 0.262 490 M C 2.535 178.802 176.300 -0.055 0.000 1.065 490 M CA 1.741 57.021 55.300 -0.033 0.000 1.114 490 M CB -0.672 31.916 32.600 -0.020 0.000 1.361 490 M HN 0.316 nan 8.290 nan 0.000 0.408 491 A N 0.912 123.690 122.820 -0.070 0.000 1.869 491 A HA -0.253 4.077 4.320 0.017 0.000 0.218 491 A C 2.238 179.754 177.584 -0.112 0.000 1.203 491 A CA 2.284 54.268 52.037 -0.088 0.000 0.638 491 A CB -0.872 18.069 19.000 -0.099 0.000 0.831 491 A HN 0.463 nan 8.150 nan 0.000 0.450 492 K N -0.547 119.747 120.400 -0.177 0.000 2.152 492 K HA -0.109 4.221 4.320 0.017 0.000 0.206 492 K C 1.897 178.446 176.600 -0.085 0.000 1.048 492 K CA 1.132 57.322 56.287 -0.161 0.000 0.933 492 K CB -0.301 32.067 32.500 -0.220 0.000 0.721 492 K HN 0.431 nan 8.250 nan 0.000 0.447 493 A N 0.141 122.921 122.820 -0.067 0.000 2.248 493 A HA 0.063 4.393 4.320 0.017 0.000 0.210 493 A C 1.235 178.798 177.584 -0.036 0.000 1.174 493 A CA 1.148 53.162 52.037 -0.039 0.000 0.750 493 A CB -0.538 18.445 19.000 -0.027 0.000 0.780 493 A HN 0.550 nan 8.150 nan 0.000 0.478 494 G N -2.061 106.713 108.800 -0.044 0.000 2.136 494 G HA2 -0.167 3.803 3.960 0.017 0.000 0.242 494 G HA3 -0.167 3.803 3.960 0.017 0.000 0.242 494 G C -0.146 174.733 174.900 -0.035 0.000 0.989 494 G CA 0.153 45.231 45.100 -0.037 0.000 0.682 494 G HN 0.343 nan 8.290 nan 0.000 0.522 495 L N 1.877 123.076 121.223 -0.040 0.000 2.397 495 L HA 0.542 4.892 4.340 0.017 0.000 0.271 495 L C 1.703 178.545 176.870 -0.047 0.000 1.148 495 L CA 0.589 55.403 54.840 -0.043 0.000 0.825 495 L CB 0.807 42.839 42.059 -0.046 0.000 1.117 495 L HN 0.458 nan 8.230 nan 0.000 0.456 496 T N -0.117 114.406 114.554 -0.051 0.000 2.802 496 T HA 0.098 4.458 4.350 0.017 0.000 0.305 496 T C 1.492 176.150 174.700 -0.070 0.000 1.053 496 T CA -0.443 61.626 62.100 -0.052 0.000 1.058 496 T CB 0.372 69.209 68.868 -0.051 0.000 0.988 496 T HN 0.506 nan 8.240 nan 0.000 0.539 497 L N 0.551 121.743 121.223 -0.051 0.000 2.043 497 L HA -0.190 4.160 4.340 0.017 0.000 0.212 497 L C 3.140 179.921 176.870 -0.148 0.000 1.075 497 L CA 2.050 56.863 54.840 -0.044 0.000 0.752 497 L CB -0.545 41.519 42.059 0.008 0.000 0.891 497 L HN 0.926 nan 8.230 nan 0.000 0.432 498 Q N -0.519 119.170 119.800 -0.185 0.000 2.050 498 Q HA -0.278 4.072 4.340 0.017 0.000 0.202 498 Q C 2.137 177.794 176.000 -0.572 0.000 0.980 498 Q CA 1.801 57.362 55.803 -0.403 0.000 0.840 498 Q CB 0.021 28.674 28.738 -0.142 0.000 0.898 498 Q HN 0.564 nan 8.270 nan 0.000 0.424 499 Q N -0.220 119.417 119.800 -0.271 0.000 2.170 499 Q HA -0.204 4.146 4.340 0.017 0.000 0.203 499 Q C 2.100 177.995 176.000 -0.176 0.000 0.976 499 Q CA 1.473 57.164 55.803 -0.187 0.000 0.858 499 Q CB 0.051 28.729 28.738 -0.100 0.000 0.907 499 Q HN 0.469 nan 8.270 nan 0.000 0.433 500 Q N -0.110 119.587 119.800 -0.171 0.000 2.030 500 Q HA -0.222 4.128 4.340 0.017 0.000 0.204 500 Q C 2.142 178.114 176.000 -0.047 0.000 0.986 500 Q CA 1.816 57.567 55.803 -0.086 0.000 0.843 500 Q CB -0.384 28.329 28.738 -0.042 0.000 0.904 500 Q HN 0.736 nan 8.270 nan 0.000 0.420 501 H N -0.532 118.543 119.070 0.008 0.000 2.470 501 H HA 0.050 4.616 4.556 0.017 0.000 0.289 501 H C 1.662 176.997 175.328 0.013 0.000 1.033 501 H CA 0.624 56.678 56.048 0.011 0.000 1.331 501 H CB 0.039 29.806 29.762 0.010 0.000 1.414 501 H HN 0.290 nan 8.280 nan 0.000 0.545 502 Q N 0.942 120.732 119.800 -0.017 0.000 2.061 502 Q HA -0.137 4.214 4.340 0.017 0.000 0.204 502 Q C 2.579 178.603 176.000 0.041 0.000 0.984 502 Q CA 1.581 57.417 55.803 0.055 0.000 0.846 502 Q CB -0.022 28.689 28.738 -0.045 0.000 0.902 502 Q HN 0.431 nan 8.270 nan 0.000 0.421 503 R N 0.480 120.982 120.500 0.004 0.000 2.062 503 R HA -0.161 4.189 4.340 0.017 0.000 0.231 503 R C 2.306 178.631 176.300 0.042 0.000 1.136 503 R CA 1.099 57.211 56.100 0.019 0.000 0.948 503 R CB -0.355 29.945 30.300 -0.000 0.000 0.845 503 R HN 0.229 nan 8.270 nan 0.000 0.430 504 L N 0.879 122.132 121.223 0.049 0.000 2.051 504 L HA -0.197 4.153 4.340 0.017 0.000 0.214 504 L C 2.279 179.189 176.870 0.067 0.000 1.076 504 L CA 2.288 57.162 54.840 0.058 0.000 0.758 504 L CB -0.561 41.539 42.059 0.069 0.000 0.890 504 L HN 0.310 nan 8.230 nan 0.000 0.433 505 A N -1.195 121.673 122.820 0.081 0.000 1.902 505 A HA -0.277 4.053 4.320 0.017 0.000 0.217 505 A C 2.187 179.813 177.584 0.069 0.000 1.181 505 A CA 1.911 53.993 52.037 0.075 0.000 0.623 505 A CB -0.613 18.437 19.000 0.084 0.000 0.818 505 A HN 0.656 nan 8.150 nan 0.000 0.443 506 Q N -0.521 119.320 119.800 0.068 0.000 2.167 506 Q HA -0.022 4.329 4.340 0.017 0.000 0.202 506 Q C 1.978 178.037 176.000 0.099 0.000 0.970 506 Q CA 1.376 57.223 55.803 0.072 0.000 0.855 506 Q CB -0.258 28.519 28.738 0.065 0.000 0.911 506 Q HN 0.697 nan 8.270 nan 0.000 0.438 507 L N -0.351 120.930 121.223 0.097 0.000 2.127 507 L HA -0.078 4.272 4.340 0.017 0.000 0.203 507 L C 2.095 179.039 176.870 0.123 0.000 1.080 507 L CA 0.589 55.503 54.840 0.122 0.000 0.768 507 L CB -0.277 41.820 42.059 0.062 0.000 0.924 507 L HN 0.224 nan 8.230 nan 0.000 0.444 508 L N -0.282 120.995 121.223 0.090 0.000 2.131 508 L HA -0.201 4.149 4.340 0.017 0.000 0.210 508 L C 2.454 179.380 176.870 0.093 0.000 1.092 508 L CA 1.100 55.991 54.840 0.086 0.000 0.759 508 L CB -0.407 41.694 42.059 0.070 0.000 0.903 508 L HN 0.324 nan 8.230 nan 0.000 0.435 509 L N -0.412 120.864 121.223 0.087 0.000 2.201 509 L HA -0.174 4.177 4.340 0.017 0.000 0.212 509 L C 2.433 179.361 176.870 0.096 0.000 1.105 509 L CA 0.967 55.854 54.840 0.078 0.000 0.775 509 L CB -0.237 41.856 42.059 0.057 0.000 0.913 509 L HN 0.263 nan 8.230 nan 0.000 0.440 510 I N -0.206 120.441 120.570 0.128 0.000 2.454 510 I HA -0.294 3.887 4.170 0.017 0.000 0.254 510 I C 2.343 178.563 176.117 0.172 0.000 1.156 510 I CA 1.081 62.474 61.300 0.155 0.000 1.433 510 I CB -0.153 38.011 38.000 0.272 0.000 1.082 510 I HN 0.289 nan 8.210 nan 0.000 0.432 511 L N -0.198 121.121 121.223 0.160 0.000 2.083 511 L HA -0.194 4.156 4.340 0.017 0.000 0.209 511 L C 2.667 179.609 176.870 0.119 0.000 1.083 511 L CA 1.064 55.987 54.840 0.139 0.000 0.752 511 L CB -0.602 41.527 42.059 0.117 0.000 0.899 511 L HN 0.184 nan 8.230 nan 0.000 0.433 512 S N -1.141 114.627 115.700 0.114 0.000 2.370 512 S HA -0.261 4.219 4.470 0.017 0.000 0.226 512 S C 1.932 176.605 174.600 0.121 0.000 1.033 512 S CA 1.399 59.660 58.200 0.101 0.000 1.011 512 S CB -0.336 62.910 63.200 0.077 0.000 0.852 512 S HN 0.508 nan 8.310 nan 0.000 0.457 513 H N 0.527 119.619 119.070 0.038 0.000 2.457 513 H HA 0.134 4.703 4.556 0.021 0.000 0.294 513 H C 1.718 177.085 175.328 0.066 0.000 1.064 513 H CA 1.216 57.289 56.048 0.042 0.000 1.330 513 H CB -0.116 29.639 29.762 -0.013 0.000 1.395 513 H HN 0.351 nan 8.280 nan 0.000 0.541 514 I N -0.641 119.984 120.570 0.090 0.000 2.406 514 I HA -0.143 4.037 4.170 0.017 0.000 0.249 514 I C 2.527 178.635 176.117 -0.015 0.000 1.122 514 I CA 0.751 62.067 61.300 0.027 0.000 1.431 514 I CB -0.096 37.950 38.000 0.076 0.000 1.087 514 I HN 0.108 nan 8.210 nan 0.000 0.424 515 R N 0.470 120.986 120.500 0.025 0.000 2.091 515 R HA -0.257 4.093 4.340 0.017 0.000 0.238 515 R C 2.353 178.644 176.300 -0.015 0.000 1.136 515 R CA 1.902 58.012 56.100 0.017 0.000 0.959 515 R CB -0.633 29.703 30.300 0.061 0.000 0.856 515 R HN 0.434 nan 8.270 nan 0.000 0.437 516 H N -0.642 118.360 119.070 -0.112 0.000 2.326 516 H HA 0.028 4.582 4.556 -0.003 0.000 0.301 516 H C 1.845 177.048 175.328 -0.208 0.000 1.081 516 H CA 2.334 58.287 56.048 -0.159 0.000 1.334 516 H CB -0.068 29.573 29.762 -0.203 0.000 1.385 516 H HN 0.164 nan 8.280 nan 0.000 0.504 517 M N -0.622 118.821 119.600 -0.261 0.000 2.149 517 M HA -0.206 4.285 4.480 0.017 0.000 0.261 517 M C 2.619 178.776 176.300 -0.239 0.000 1.064 517 M CA 1.695 56.835 55.300 -0.267 0.000 1.102 517 M CB -0.205 32.278 32.600 -0.195 0.000 1.369 517 M HN 0.358 nan 8.290 nan 0.000 0.408 518 S N 0.816 116.388 115.700 -0.213 0.000 2.348 518 S HA -0.164 4.316 4.470 0.017 0.000 0.221 518 S C 1.663 176.108 174.600 -0.258 0.000 1.033 518 S CA 1.715 59.766 58.200 -0.249 0.000 1.010 518 S CB -0.308 62.752 63.200 -0.233 0.000 0.891 518 S HN 0.460 nan 8.310 nan 0.000 0.442 519 N N 1.619 120.186 118.700 -0.222 0.000 2.104 519 N HA -0.053 4.697 4.740 0.017 0.000 0.190 519 N C 1.701 177.095 175.510 -0.193 0.000 1.024 519 N CA 1.150 54.090 53.050 -0.183 0.000 0.853 519 N CB -0.371 38.036 38.487 -0.133 0.000 1.008 519 N HN 0.416 nan 8.380 nan 0.000 0.424 520 K N 0.504 120.746 120.400 -0.264 0.000 2.097 520 K HA 0.036 4.366 4.320 0.017 0.000 0.205 520 K C 2.085 178.621 176.600 -0.106 0.000 1.050 520 K CA 0.822 56.991 56.287 -0.197 0.000 0.938 520 K CB -0.845 31.496 32.500 -0.265 0.000 0.718 520 K HN 0.254 nan 8.250 nan 0.000 0.442 521 G N 1.352 110.070 108.800 -0.137 0.000 2.440 521 G HA2 -0.291 3.679 3.960 0.017 0.000 0.218 521 G HA3 -0.291 3.679 3.960 0.017 0.000 0.218 521 G C 1.632 176.509 174.900 -0.039 0.000 1.154 521 G CA 1.065 46.117 45.100 -0.080 0.000 0.767 521 G HN 0.176 nan 8.290 nan 0.000 0.552 522 M N 0.563 120.085 119.600 -0.129 0.000 2.067 522 M HA 0.016 4.506 4.480 0.017 0.000 0.260 522 M C 2.424 178.738 176.300 0.025 0.000 1.069 522 M CA 1.354 56.593 55.300 -0.103 0.000 1.117 522 M CB -0.378 32.072 32.600 -0.249 0.000 1.334 522 M HN 0.161 nan 8.290 nan 0.000 0.407 523 E N -1.084 119.119 120.200 0.006 0.000 2.118 523 E HA -0.269 4.091 4.350 0.017 0.000 0.195 523 E C 2.159 178.837 176.600 0.131 0.000 0.992 523 E CA 1.379 57.808 56.400 0.048 0.000 0.804 523 E CB -0.780 28.920 29.700 -0.000 0.000 0.741 523 E HN 0.700 nan 8.360 nan 0.000 0.458 524 H N 0.605 119.692 119.070 0.029 0.000 2.353 524 H HA -0.134 4.430 4.556 0.013 0.000 0.300 524 H C 2.332 177.703 175.328 0.072 0.000 1.090 524 H CA 1.325 57.399 56.048 0.043 0.000 1.327 524 H CB 0.064 29.836 29.762 0.017 0.000 1.383 524 H HN 0.095 nan 8.280 nan 0.000 0.508 525 L N 0.568 121.811 121.223 0.032 0.000 2.046 525 L HA -0.214 4.137 4.340 0.017 0.000 0.208 525 L C 2.404 179.292 176.870 0.029 0.000 1.077 525 L CA 1.782 56.629 54.840 0.010 0.000 0.747 525 L CB -1.180 40.957 42.059 0.130 0.000 0.896 525 L HN 0.262 nan 8.230 nan 0.000 0.432 526 Y N -0.264 120.022 120.300 -0.023 0.000 2.207 526 Y HA -0.272 4.297 4.550 0.032 0.000 0.287 526 Y C 2.474 178.349 175.900 -0.041 0.000 1.156 526 Y CA 1.999 60.093 58.100 -0.010 0.000 1.182 526 Y CB -0.123 38.346 38.460 0.014 0.000 0.979 526 Y HN 0.331 nan 8.280 nan 0.000 0.521 527 S N -0.541 115.193 115.700 0.058 0.000 2.446 527 S HA -0.111 4.369 4.470 0.017 0.000 0.225 527 S C 1.825 176.345 174.600 -0.133 0.000 1.016 527 S CA 0.994 59.174 58.200 -0.033 0.000 0.943 527 S CB -0.148 63.060 63.200 0.013 0.000 0.786 527 S HN 0.365 nan 8.310 nan 0.000 0.508 528 M N 1.936 121.408 119.600 -0.214 0.000 2.175 528 M HA 0.006 4.497 4.480 0.017 0.000 0.264 528 M C 2.108 178.329 176.300 -0.132 0.000 1.063 528 M CA 1.336 56.528 55.300 -0.179 0.000 1.119 528 M CB -1.108 31.367 32.600 -0.207 0.000 1.377 528 M HN 0.284 nan 8.290 nan 0.000 0.415 529 K N -0.044 120.266 120.400 -0.149 0.000 2.002 529 K HA -0.154 4.176 4.320 0.017 0.000 0.209 529 K C 1.830 178.312 176.600 -0.197 0.000 1.048 529 K CA 1.737 57.923 56.287 -0.168 0.000 0.930 529 K CB -0.073 32.297 32.500 -0.218 0.000 0.714 529 K HN 0.346 nan 8.250 nan 0.000 0.438 530 C N 1.302 120.438 119.300 -0.274 0.000 2.485 530 C HA 0.058 4.529 4.460 0.017 0.000 0.283 530 C C 1.802 176.723 174.990 -0.115 0.000 1.478 530 C CA 0.417 59.298 59.018 -0.228 0.000 1.741 530 C CB -0.759 26.826 27.740 -0.257 0.000 1.675 530 C HN 0.394 nan 8.230 nan 0.000 0.573 531 K N 0.213 120.555 120.400 -0.097 0.000 2.358 531 K HA 0.100 4.430 4.320 0.017 0.000 0.200 531 K C -0.095 176.474 176.600 -0.052 0.000 1.030 531 K CA -0.058 56.194 56.287 -0.060 0.000 1.097 531 K CB 0.071 32.542 32.500 -0.050 0.000 0.862 531 K HN 0.269 nan 8.250 nan 0.000 0.534 532 N N 0.541 119.203 118.700 -0.063 0.000 2.714 532 N HA -0.155 4.595 4.740 0.017 0.000 0.253 532 N C 0.342 175.831 175.510 -0.036 0.000 1.024 532 N CA 0.330 53.352 53.050 -0.048 0.000 0.726 532 N CB -1.492 36.973 38.487 -0.037 0.000 0.908 532 N HN -0.035 nan 8.380 nan 0.000 0.542 533 V N -1.619 118.270 119.914 -0.042 0.000 2.878 533 V HA 0.138 4.268 4.120 0.017 0.000 0.250 533 V C 0.963 177.047 176.094 -0.018 0.000 1.075 533 V CA 1.246 63.529 62.300 -0.027 0.000 1.096 533 V CB 0.537 32.339 31.823 -0.035 0.000 0.724 533 V HN 0.364 nan 8.190 nan 0.000 0.467 534 V N 0.508 120.407 119.914 -0.025 0.000 2.891 534 V HA 0.548 4.678 4.120 0.017 0.000 0.304 534 V C -2.909 173.174 176.094 -0.019 0.000 1.171 534 V CA -1.924 60.368 62.300 -0.014 0.000 0.943 534 V CB 2.602 34.420 31.823 -0.008 0.000 1.037 534 V HN 0.195 nan 8.190 nan 0.000 0.427 535 P HA 0.493 nan 4.420 nan 0.000 0.276 535 P C -1.371 175.922 177.300 -0.012 0.000 1.230 535 P CA -0.171 62.921 63.100 -0.014 0.000 0.776 535 P CB 0.614 32.310 31.700 -0.007 0.000 0.888 536 L N 1.745 122.957 121.223 -0.017 0.000 2.329 536 L HA 0.384 4.734 4.340 0.017 0.000 0.279 536 L C 0.709 177.566 176.870 -0.022 0.000 1.014 536 L CA -0.342 54.488 54.840 -0.017 0.000 0.814 536 L CB 1.213 43.261 42.059 -0.019 0.000 1.257 536 L HN 0.395 nan 8.230 nan 0.000 0.424 537 S N -0.031 115.654 115.700 -0.025 0.000 2.560 537 S HA -0.022 4.458 4.470 0.017 0.000 0.276 537 S C 0.613 175.190 174.600 -0.038 0.000 1.350 537 S CA -0.319 57.863 58.200 -0.029 0.000 1.024 537 S CB 0.404 63.583 63.200 -0.036 0.000 0.864 537 S HN 0.627 nan 8.310 nan 0.000 0.536 538 D N 0.348 120.730 120.400 -0.031 0.000 2.264 538 D HA -0.042 4.608 4.640 0.017 0.000 0.208 538 D C 1.567 177.840 176.300 -0.046 0.000 0.966 538 D CA 0.563 54.545 54.000 -0.029 0.000 0.864 538 D CB -0.292 40.497 40.800 -0.019 0.000 0.933 538 D HN 0.456 nan 8.370 nan 0.000 0.499 539 L N 0.425 121.610 121.223 -0.064 0.000 2.007 539 L HA -0.088 4.262 4.340 0.017 0.000 0.205 539 L C 2.006 178.776 176.870 -0.165 0.000 1.073 539 L CA 1.169 55.947 54.840 -0.102 0.000 0.744 539 L CB -0.731 41.266 42.059 -0.104 0.000 0.898 539 L HN -0.048 nan 8.230 nan 0.000 0.435 540 L N -0.610 120.508 121.223 -0.175 0.000 2.021 540 L HA -0.270 4.080 4.340 0.017 0.000 0.215 540 L C 2.636 179.435 176.870 -0.117 0.000 1.074 540 L CA 1.661 56.375 54.840 -0.210 0.000 0.760 540 L CB -1.513 40.475 42.059 -0.119 0.000 0.889 540 L HN 0.319 nan 8.230 nan 0.000 0.433 541 L N -0.210 120.976 121.223 -0.061 0.000 2.012 541 L HA -0.226 4.125 4.340 0.017 0.000 0.210 541 L C 2.599 179.469 176.870 0.000 0.000 1.073 541 L CA 1.643 56.473 54.840 -0.017 0.000 0.748 541 L CB -0.860 41.190 42.059 -0.015 0.000 0.891 541 L HN 0.341 nan 8.230 nan 0.000 0.431 542 E N -1.613 118.571 120.200 -0.027 0.000 2.110 542 E HA -0.220 4.141 4.350 0.017 0.000 0.193 542 E C 2.151 178.756 176.600 0.007 0.000 0.988 542 E CA 1.151 57.547 56.400 -0.006 0.000 0.804 542 E CB -0.032 29.657 29.700 -0.019 0.000 0.745 542 E HN 0.383 nan 8.360 nan 0.000 0.458 543 M N -0.077 119.471 119.600 -0.085 0.000 2.236 543 M HA -0.067 4.424 4.480 0.017 0.000 0.266 543 M C 2.383 178.837 176.300 0.257 0.000 1.070 543 M CA 0.785 56.035 55.300 -0.082 0.000 1.137 543 M CB -0.659 31.485 32.600 -0.759 0.000 1.378 543 M HN 0.171 nan 8.290 nan 0.000 0.426 544 L N 1.131 122.482 121.223 0.213 0.000 2.046 544 L HA -0.165 4.185 4.340 0.017 0.000 0.208 544 L C 2.023 179.068 176.870 0.292 0.000 1.077 544 L CA 1.933 56.963 54.840 0.316 0.000 0.747 544 L CB -0.895 41.312 42.059 0.246 0.000 0.896 544 L HN 0.276 nan 8.230 nan 0.000 0.432 545 D N -0.311 120.211 120.400 0.203 0.000 2.103 545 D HA -0.280 4.370 4.640 0.017 0.000 0.190 545 D C 2.059 178.471 176.300 0.186 0.000 0.997 545 D CA 1.844 55.949 54.000 0.176 0.000 0.833 545 D CB 0.109 40.975 40.800 0.111 0.000 0.961 545 D HN 0.485 nan 8.370 nan 0.000 0.447 546 A N 0.890 123.824 122.820 0.190 0.000 1.971 546 A HA -0.228 4.102 4.320 0.017 0.000 0.222 546 A C 1.732 179.377 177.584 0.102 0.000 1.182 546 A CA 1.535 53.662 52.037 0.150 0.000 0.649 546 A CB -1.062 18.044 19.000 0.177 0.000 0.818 546 A HN 0.476 nan 8.150 nan 0.000 0.458 547 H N -1.086 118.066 119.070 0.137 0.000 2.572 547 H HA 0.111 4.673 4.556 0.009 0.000 0.278 547 H C 0.286 175.647 175.328 0.054 0.000 1.050 547 H CA 0.377 56.483 56.048 0.096 0.000 1.168 547 H CB -0.172 29.652 29.762 0.104 0.000 1.316 547 H HN 0.448 nan 8.280 nan 0.000 0.610 548 R N 0.200 120.777 120.500 0.127 0.000 3.363 548 R HA -0.216 4.134 4.340 0.017 0.000 0.239 548 R C 0.172 176.493 176.300 0.036 0.000 0.966 548 R CA -0.065 56.082 56.100 0.078 0.000 0.651 548 R CB -1.361 28.967 30.300 0.046 0.000 1.041 548 R HN 0.202 nan 8.270 nan 0.000 0.478 549 L N -1.143 120.099 121.223 0.032 0.000 2.416 549 L HA 0.443 4.793 4.340 0.017 0.000 0.212 549 L C 1.430 178.060 176.870 -0.400 0.000 1.200 549 L CA 1.466 56.199 54.840 -0.178 0.000 0.841 549 L CB 0.255 42.156 42.059 -0.263 0.000 1.299 549 L HN 0.465 nan 8.230 nan 0.000 0.538 550 H N 0.000 118.614 119.070 -0.760 0.000 2.539 550 H HA 0.000 4.566 4.556 0.017 0.000 0.296 550 H CA 0.000 55.684 56.048 -0.607 0.000 1.023 550 H CB 0.000 29.659 29.762 -0.171 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496