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 3os8_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTRHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KXVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFLSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKCKNVVP SYDLLLEMLD A 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 0.000 176.885 176.870 0.025 0.000 1.165 306 L CA 0.000 54.851 54.840 0.018 0.000 0.813 306 L CB 0.000 42.074 42.059 0.024 0.000 0.961 307 A N -0.281 122.565 122.820 0.043 0.000 1.940 307 A HA 0.027 4.346 4.320 -0.001 0.000 0.219 307 A C 1.829 179.419 177.584 0.011 0.000 1.176 307 A CA 2.084 54.137 52.037 0.027 0.000 0.631 307 A CB -0.564 18.459 19.000 0.039 0.000 0.814 307 A HN 1.296 nan 8.150 nan 0.000 0.446 308 L N -0.498 120.743 121.223 0.030 0.000 2.549 308 L HA -0.048 4.291 4.340 -0.001 0.000 0.229 308 L C 2.040 178.910 176.870 0.001 0.000 1.158 308 L CA 0.831 55.676 54.840 0.009 0.000 0.842 308 L CB -0.143 41.935 42.059 0.032 0.000 0.952 308 L HN 0.292 nan 8.230 nan 0.000 0.452 309 S N -0.678 115.023 115.700 0.002 0.000 2.517 309 S HA 0.226 4.695 4.470 -0.001 0.000 0.214 309 S C 0.874 175.465 174.600 -0.015 0.000 0.991 309 S CA -0.316 57.881 58.200 -0.005 0.000 0.906 309 S CB 0.170 63.369 63.200 -0.002 0.000 0.789 309 S HN 0.165 nan 8.310 nan 0.000 0.513 310 L N 3.022 124.234 121.223 -0.018 0.000 2.485 310 L HA 0.103 4.442 4.340 -0.001 0.000 0.275 310 L C 1.274 178.119 176.870 -0.042 0.000 1.207 310 L CA -0.213 54.611 54.840 -0.027 0.000 0.855 310 L CB 0.141 42.184 42.059 -0.027 0.000 1.114 310 L HN 0.245 nan 8.230 nan 0.000 0.485 311 T N -0.439 114.082 114.554 -0.054 0.000 2.754 311 T HA 0.321 4.671 4.350 -0.001 0.000 0.286 311 T C 1.186 175.819 174.700 -0.111 0.000 0.997 311 T CA -0.168 61.879 62.100 -0.088 0.000 0.982 311 T CB 1.381 70.191 68.868 -0.097 0.000 1.027 311 T HN 0.640 nan 8.240 nan 0.000 0.529 312 A N 0.737 123.441 122.820 -0.193 0.000 1.902 312 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 312 A C 2.062 179.572 177.584 -0.123 0.000 1.181 312 A CA 1.748 53.669 52.037 -0.193 0.000 0.623 312 A CB -1.120 17.644 19.000 -0.394 0.000 0.818 312 A HN 0.907 nan 8.150 nan 0.000 0.443 313 D N -0.511 119.798 120.400 -0.152 0.000 2.144 313 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 313 D C 2.142 178.429 176.300 -0.022 0.000 0.984 313 D CA 1.422 55.400 54.000 -0.038 0.000 0.834 313 D CB -0.330 40.457 40.800 -0.020 0.000 0.955 313 D HN 0.649 nan 8.370 nan 0.000 0.465 314 Q N -0.593 119.184 119.800 -0.038 0.000 2.187 314 Q HA -0.048 4.291 4.340 -0.001 0.000 0.199 314 Q C 2.033 178.021 176.000 -0.020 0.000 0.957 314 Q CA 0.653 56.442 55.803 -0.023 0.000 0.857 314 Q CB -0.013 28.709 28.738 -0.027 0.000 0.929 314 Q HN 0.165 nan 8.270 nan 0.000 0.453 315 M N 0.090 119.673 119.600 -0.028 0.000 2.099 315 M HA -0.122 4.357 4.480 -0.001 0.000 0.262 315 M C 1.870 178.163 176.300 -0.013 0.000 1.067 315 M CA 1.429 56.714 55.300 -0.025 0.000 1.124 315 M CB -0.184 32.398 32.600 -0.031 0.000 1.353 315 M HN -0.018 nan 8.290 nan 0.000 0.410 316 V N -0.142 119.771 119.914 -0.003 0.000 2.287 316 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 316 V C 2.335 178.437 176.094 0.012 0.000 1.053 316 V CA 2.187 64.492 62.300 0.009 0.000 1.027 316 V CB -1.302 30.538 31.823 0.029 0.000 0.646 316 V HN 0.571 nan 8.190 nan 0.000 0.447 317 S N 0.306 116.013 115.700 0.012 0.000 2.368 317 S HA -0.163 4.307 4.470 -0.001 0.000 0.225 317 S C 2.234 176.843 174.600 0.015 0.000 1.030 317 S CA 1.397 59.606 58.200 0.015 0.000 0.999 317 S CB -0.561 62.647 63.200 0.012 0.000 0.844 317 S HN 0.661 nan 8.310 nan 0.000 0.459 318 A N 1.593 124.416 122.820 0.005 0.000 1.902 318 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 318 A C 2.140 179.730 177.584 0.010 0.000 1.181 318 A CA 1.173 53.210 52.037 0.001 0.000 0.623 318 A CB -0.737 18.254 19.000 -0.015 0.000 0.818 318 A HN 0.446 nan 8.150 nan 0.000 0.443 319 L N -0.836 120.394 121.223 0.012 0.000 2.056 319 L HA -0.145 4.194 4.340 -0.001 0.000 0.207 319 L C 2.595 179.510 176.870 0.076 0.000 1.078 319 L CA 0.956 55.822 54.840 0.043 0.000 0.749 319 L CB -0.591 41.482 42.059 0.022 0.000 0.901 319 L HN 0.367 nan 8.230 nan 0.000 0.433 320 L N -0.324 120.928 121.223 0.047 0.000 2.017 320 L HA -0.240 4.100 4.340 -0.001 0.000 0.208 320 L C 2.206 179.114 176.870 0.064 0.000 1.073 320 L CA 1.179 56.050 54.840 0.050 0.000 0.745 320 L CB -0.615 41.465 42.059 0.036 0.000 0.894 320 L HN 0.274 nan 8.230 nan 0.000 0.432 321 D N 0.138 120.572 120.400 0.056 0.000 2.218 321 D HA -0.130 4.509 4.640 -0.001 0.000 0.204 321 D C 2.047 178.396 176.300 0.081 0.000 0.976 321 D CA 1.332 55.366 54.000 0.057 0.000 0.853 321 D CB 0.019 40.843 40.800 0.040 0.000 0.939 321 D HN 0.324 nan 8.370 nan 0.000 0.481 322 A N 0.563 123.449 122.820 0.109 0.000 2.208 322 A HA -0.050 4.270 4.320 -0.001 0.000 0.209 322 A C 0.945 178.704 177.584 0.291 0.000 1.161 322 A CA 0.134 52.274 52.037 0.172 0.000 0.782 322 A CB -0.014 19.061 19.000 0.126 0.000 0.816 322 A HN -0.073 nan 8.150 nan 0.000 0.477 323 E N 1.691 122.008 120.200 0.196 0.000 2.529 323 E HA 0.099 4.449 4.350 -0.001 0.000 0.259 323 E C -2.075 174.576 176.600 0.086 0.000 0.966 323 E CA -1.081 55.388 56.400 0.115 0.000 0.937 323 E CB 0.362 30.100 29.700 0.064 0.000 0.923 323 E HN 0.379 nan 8.360 nan 0.000 0.468 324 P HA 0.278 nan 4.420 nan 0.000 0.276 324 P C -2.392 174.883 177.300 -0.042 0.000 1.261 324 P CA -1.171 61.939 63.100 0.016 0.000 0.800 324 P CB -0.167 31.514 31.700 -0.031 0.000 1.066 325 P HA 0.377 nan 4.420 nan 0.000 0.278 325 P C -0.309 176.901 177.300 -0.151 0.000 1.258 325 P CA -0.394 62.629 63.100 -0.128 0.000 0.811 325 P CB 0.815 32.401 31.700 -0.189 0.000 1.063 326 I N 1.251 121.749 120.570 -0.120 0.000 2.371 326 I HA 0.200 4.369 4.170 -0.001 0.000 0.290 326 I C 0.633 176.642 176.117 -0.180 0.000 1.028 326 I CA -0.507 60.702 61.300 -0.152 0.000 1.345 326 I CB 0.321 38.219 38.000 -0.170 0.000 1.407 326 I HN 0.083 nan 8.210 nan 0.000 0.501 327 L N 6.082 127.209 121.223 -0.161 0.000 2.358 327 L HA 0.462 4.801 4.340 -0.001 0.000 0.268 327 L C -0.782 176.001 176.870 -0.146 0.000 1.032 327 L CA -0.858 53.936 54.840 -0.076 0.000 0.805 327 L CB 0.908 42.959 42.059 -0.013 0.000 1.253 327 L HN 0.365 nan 8.230 nan 0.000 0.452 328 Y N -0.334 119.960 120.300 -0.009 0.000 2.403 328 Y HA 0.264 4.813 4.550 -0.001 0.000 0.323 328 Y C 0.718 176.626 175.900 0.014 0.000 1.226 328 Y CA -0.074 58.020 58.100 -0.009 0.000 1.235 328 Y CB 1.801 40.244 38.460 -0.028 0.000 1.248 328 Y HN 0.485 nan 8.280 nan 0.000 0.489 329 S N 0.716 116.512 115.700 0.160 0.000 2.614 329 S HA 0.119 4.588 4.470 -0.001 0.000 0.265 329 S C -0.410 174.278 174.600 0.147 0.000 1.303 329 S CA -0.795 57.476 58.200 0.118 0.000 1.000 329 S CB 0.205 63.456 63.200 0.085 0.000 0.935 329 S HN 0.635 nan 8.310 nan 0.000 0.551 330 E N 2.048 122.324 120.200 0.127 0.000 2.694 330 E HA -0.101 4.248 4.350 -0.001 0.000 0.250 330 E C -0.803 175.925 176.600 0.214 0.000 0.963 330 E CA 0.425 56.913 56.400 0.147 0.000 0.949 330 E CB 0.113 29.881 29.700 0.113 0.000 0.911 330 E HN 0.504 nan 8.360 nan 0.000 0.500 331 Y N 3.583 123.922 120.300 0.064 0.000 2.497 331 Y HA -0.069 4.480 4.550 -0.001 0.000 0.334 331 Y C 0.568 176.498 175.900 0.051 0.000 1.199 331 Y CA -0.286 57.847 58.100 0.054 0.000 1.425 331 Y CB 0.186 38.656 38.460 0.018 0.000 1.291 331 Y HN 0.629 nan 8.280 nan 0.000 0.562 332 D N 4.499 125.368 120.400 0.782 0.000 2.927 332 D HA -0.138 4.501 4.640 -0.001 0.000 0.236 332 D C -2.638 173.759 176.300 0.162 0.000 1.163 332 D CA 0.174 54.384 54.000 0.350 0.000 0.801 332 D CB -0.367 40.437 40.800 0.006 0.000 0.975 332 D HN 0.446 nan 8.370 nan 0.000 0.413 333 P HA 0.270 nan 4.420 nan 0.000 0.278 333 P C -0.313 177.018 177.300 0.053 0.000 1.258 333 P CA -0.444 62.743 63.100 0.146 0.000 0.811 333 P CB 0.594 32.458 31.700 0.274 0.000 1.063 334 T N 2.651 117.223 114.554 0.030 0.000 2.871 334 T HA 0.098 4.448 4.350 -0.001 0.000 0.296 334 T C 0.496 175.082 174.700 -0.190 0.000 0.998 334 T CA 0.246 62.319 62.100 -0.044 0.000 1.162 334 T CB -0.205 68.656 68.868 -0.011 0.000 0.947 334 T HN 0.229 nan 8.240 nan 0.000 0.536 335 R N 3.234 123.583 120.500 -0.251 0.000 2.599 335 R HA 0.437 4.776 4.340 -0.001 0.000 0.295 335 R C -2.298 173.862 176.300 -0.233 0.000 0.963 335 R CA -1.713 54.132 56.100 -0.426 0.000 0.883 335 R CB 1.241 31.274 30.300 -0.445 0.000 1.171 335 R HN 0.486 nan 8.270 nan 0.000 0.450 336 P HA 0.203 nan 4.420 nan 0.000 0.272 336 P C -0.638 176.502 177.300 -0.267 0.000 1.240 336 P CA -0.259 62.676 63.100 -0.275 0.000 0.791 336 P CB 0.340 31.972 31.700 -0.113 0.000 0.978 337 F N -0.446 119.497 119.950 -0.012 0.000 2.380 337 F HA 0.346 4.872 4.527 -0.001 0.000 0.325 337 F C 1.453 177.243 175.800 -0.016 0.000 1.136 337 F CA -0.218 57.773 58.000 -0.015 0.000 1.171 337 F CB 0.368 39.352 39.000 -0.027 0.000 1.230 337 F HN 0.255 nan 8.300 nan 0.000 0.554 338 S N -0.173 115.649 115.700 0.204 0.000 2.747 338 S HA 0.326 4.795 4.470 -0.001 0.000 0.300 338 S C 0.809 175.460 174.600 0.084 0.000 1.121 338 S CA -0.370 57.895 58.200 0.108 0.000 0.995 338 S CB 1.325 64.568 63.200 0.071 0.000 1.113 338 S HN 0.715 nan 8.310 nan 0.000 0.547 339 E N 0.888 121.117 120.200 0.049 0.000 2.085 339 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 339 E C 1.954 178.567 176.600 0.022 0.000 0.994 339 E CA 1.269 57.686 56.400 0.027 0.000 0.801 339 E CB -0.687 29.035 29.700 0.037 0.000 0.743 339 E HN 0.689 nan 8.360 nan 0.000 0.453 340 A N 1.773 124.613 122.820 0.033 0.000 1.898 340 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 340 A C 2.488 180.084 177.584 0.020 0.000 1.181 340 A CA 1.964 54.018 52.037 0.028 0.000 0.620 340 A CB -0.889 18.129 19.000 0.030 0.000 0.819 340 A HN 0.420 nan 8.150 nan 0.000 0.442 341 S N -0.491 115.236 115.700 0.045 0.000 2.368 341 S HA -0.227 4.243 4.470 -0.001 0.000 0.225 341 S C 2.129 176.719 174.600 -0.016 0.000 1.030 341 S CA 1.767 60.008 58.200 0.067 0.000 0.999 341 S CB -0.584 62.716 63.200 0.167 0.000 0.844 341 S HN 0.516 nan 8.310 nan 0.000 0.459 342 M N 0.143 119.674 119.600 -0.114 0.000 2.086 342 M HA -0.057 4.422 4.480 -0.001 0.000 0.261 342 M C 2.136 178.289 176.300 -0.244 0.000 1.067 342 M CA 1.594 56.671 55.300 -0.372 0.000 1.116 342 M CB -0.280 32.048 32.600 -0.452 0.000 1.348 342 M HN 0.303 nan 8.290 nan 0.000 0.407 343 M N -0.083 119.441 119.600 -0.127 0.000 2.108 343 M HA -0.126 4.353 4.480 -0.001 0.000 0.261 343 M C 2.273 178.542 176.300 -0.052 0.000 1.066 343 M CA 1.853 57.112 55.300 -0.068 0.000 1.107 343 M CB -2.168 30.434 32.600 0.005 0.000 1.356 343 M HN 0.440 nan 8.290 nan 0.000 0.406 344 G N -0.151 108.626 108.800 -0.038 0.000 2.422 344 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.218 344 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.218 344 G C 1.728 176.611 174.900 -0.028 0.000 1.146 344 G CA 0.525 45.615 45.100 -0.016 0.000 0.769 344 G HN 0.406 nan 8.290 nan 0.000 0.547 345 L N -0.231 120.951 121.223 -0.068 0.000 2.027 345 L HA 0.044 4.384 4.340 -0.001 0.000 0.206 345 L C 2.929 179.747 176.870 -0.088 0.000 1.074 345 L CA 0.545 55.340 54.840 -0.075 0.000 0.745 345 L CB -0.357 41.616 42.059 -0.142 0.000 0.898 345 L HN 0.193 nan 8.230 nan 0.000 0.433 346 L N -1.040 120.097 121.223 -0.144 0.000 2.056 346 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 346 L C 2.613 179.475 176.870 -0.013 0.000 1.078 346 L CA 1.410 56.180 54.840 -0.117 0.000 0.749 346 L CB -0.890 41.061 42.059 -0.180 0.000 0.901 346 L HN 0.240 nan 8.230 nan 0.000 0.433 347 T N -0.514 114.036 114.554 -0.007 0.000 2.708 347 T HA -0.199 4.150 4.350 -0.001 0.000 0.266 347 T C 1.809 176.517 174.700 0.013 0.000 1.037 347 T CA 1.618 63.730 62.100 0.019 0.000 1.146 347 T CB -0.355 68.519 68.868 0.010 0.000 0.865 347 T HN 0.376 nan 8.240 nan 0.000 0.435 348 N N 0.973 119.678 118.700 0.008 0.000 2.069 348 N HA -0.131 4.609 4.740 -0.001 0.000 0.191 348 N C 2.087 177.616 175.510 0.032 0.000 1.031 348 N CA 1.248 54.308 53.050 0.017 0.000 0.852 348 N CB -0.283 38.218 38.487 0.023 0.000 1.018 348 N HN 0.243 nan 8.380 nan 0.000 0.423 349 L N 1.564 122.809 121.223 0.036 0.000 1.989 349 L HA -0.064 4.276 4.340 -0.001 0.000 0.211 349 L C 2.506 179.418 176.870 0.070 0.000 1.071 349 L CA 2.152 57.025 54.840 0.056 0.000 0.749 349 L CB -1.142 40.949 42.059 0.054 0.000 0.890 349 L HN 0.235 nan 8.230 nan 0.000 0.431 350 A N -0.854 122.013 122.820 0.079 0.000 1.908 350 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 350 A C 2.009 179.617 177.584 0.040 0.000 1.181 350 A CA 1.929 54.030 52.037 0.107 0.000 0.627 350 A CB -0.933 18.176 19.000 0.181 0.000 0.818 350 A HN 0.559 nan 8.150 nan 0.000 0.445 351 D N -0.558 119.841 120.400 -0.002 0.000 2.123 351 D HA -0.129 4.511 4.640 -0.001 0.000 0.196 351 D C 2.171 178.470 176.300 -0.002 0.000 0.992 351 D CA 1.168 55.142 54.000 -0.043 0.000 0.833 351 D CB -0.306 40.470 40.800 -0.041 0.000 0.954 351 D HN 0.457 nan 8.370 nan 0.000 0.455 352 R N 0.399 120.926 120.500 0.044 0.000 2.115 352 R HA -0.006 4.333 4.340 -0.001 0.000 0.226 352 R C 2.032 178.435 176.300 0.171 0.000 1.100 352 R CA 0.676 56.832 56.100 0.093 0.000 0.980 352 R CB 0.017 30.382 30.300 0.109 0.000 0.875 352 R HN 0.321 nan 8.270 nan 0.000 0.445 353 E N 0.447 120.731 120.200 0.141 0.000 2.208 353 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 353 E C 1.713 178.402 176.600 0.148 0.000 0.988 353 E CA 0.384 56.887 56.400 0.171 0.000 0.828 353 E CB 0.055 29.820 29.700 0.109 0.000 0.763 353 E HN 0.079 nan 8.360 nan 0.000 0.478 354 L N 0.793 122.058 121.223 0.071 0.000 2.046 354 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 354 L C 2.213 179.095 176.870 0.021 0.000 1.077 354 L CA 1.386 56.240 54.840 0.023 0.000 0.747 354 L CB -0.410 41.596 42.059 -0.088 0.000 0.896 354 L HN -0.040 nan 8.230 nan 0.000 0.432 355 V N -0.557 119.344 119.914 -0.022 0.000 2.282 355 V HA -0.367 3.752 4.120 -0.001 0.000 0.249 355 V C 2.519 178.546 176.094 -0.112 0.000 1.057 355 V CA 2.114 64.350 62.300 -0.106 0.000 1.032 355 V CB -1.130 30.566 31.823 -0.213 0.000 0.645 355 V HN 0.548 nan 8.190 nan 0.000 0.447 356 H N -1.126 117.972 119.070 0.047 0.000 2.491 356 H HA -0.051 4.504 4.556 -0.001 0.000 0.290 356 H C 2.195 177.588 175.328 0.110 0.000 1.050 356 H CA 1.755 57.843 56.048 0.067 0.000 1.309 356 H CB -0.056 29.736 29.762 0.050 0.000 1.392 356 H HN 0.406 nan 8.280 nan 0.000 0.554 357 M N 0.436 120.159 119.600 0.205 0.000 2.200 357 M HA -0.123 4.357 4.480 -0.001 0.000 0.265 357 M C 1.707 178.165 176.300 0.263 0.000 1.066 357 M CA 0.986 56.434 55.300 0.247 0.000 1.127 357 M CB 0.146 32.857 32.600 0.185 0.000 1.379 357 M HN 0.049 nan 8.290 nan 0.000 0.420 358 I N 1.260 121.909 120.570 0.131 0.000 2.163 358 I HA -0.315 3.854 4.170 -0.001 0.000 0.243 358 I C 1.953 178.104 176.117 0.057 0.000 1.085 358 I CA 1.448 62.789 61.300 0.069 0.000 1.347 358 I CB -2.226 35.795 38.000 0.036 0.000 1.044 358 I HN 0.356 nan 8.210 nan 0.000 0.408 359 N N 0.136 118.886 118.700 0.082 0.000 2.069 359 N HA -0.253 4.486 4.740 -0.001 0.000 0.191 359 N C 1.642 177.211 175.510 0.099 0.000 1.031 359 N CA 1.502 54.600 53.050 0.081 0.000 0.852 359 N CB -0.692 37.855 38.487 0.101 0.000 1.018 359 N HN 0.579 nan 8.380 nan 0.000 0.423 360 W N 1.970 123.254 121.300 -0.027 0.000 2.354 360 W HA -0.065 4.595 4.660 -0.001 0.000 0.315 360 W C 2.357 178.795 176.519 -0.135 0.000 1.206 360 W CA 2.326 59.635 57.345 -0.059 0.000 1.290 360 W CB -0.730 28.698 29.460 -0.054 0.000 1.152 360 W HN 0.080 nan 8.180 nan 0.000 0.489 361 A N 1.033 123.559 122.820 -0.490 0.000 1.903 361 A HA -0.312 4.008 4.320 -0.001 0.000 0.219 361 A C 1.940 179.058 177.584 -0.777 0.000 1.191 361 A CA 2.556 53.931 52.037 -1.103 0.000 0.638 361 A CB -1.002 17.427 19.000 -0.950 0.000 0.823 361 A HN 0.451 nan 8.150 nan 0.000 0.451 362 K N -0.858 119.378 120.400 -0.272 0.000 2.281 362 K HA -0.103 4.216 4.320 -0.001 0.000 0.203 362 K C 1.865 178.423 176.600 -0.069 0.000 1.046 362 K CA 1.333 57.619 56.287 -0.002 0.000 0.938 362 K CB -0.122 32.401 32.500 0.038 0.000 0.737 362 K HN 0.443 nan 8.250 nan 0.000 0.458 363 R N 0.349 120.731 120.500 -0.196 0.000 2.334 363 R HA 0.102 4.441 4.340 -0.001 0.000 0.216 363 R C -0.158 176.001 176.300 -0.234 0.000 0.905 363 R CA -0.088 55.917 56.100 -0.158 0.000 1.064 363 R CB 0.527 30.767 30.300 -0.100 0.000 1.046 363 R HN -0.090 nan 8.270 nan 0.000 0.508 364 V N 4.246 123.911 119.914 -0.415 0.000 2.446 364 V HA 0.077 4.197 4.120 -0.001 0.000 0.276 364 V C -2.075 173.932 176.094 -0.144 0.000 1.030 364 V CA -1.501 60.570 62.300 -0.382 0.000 1.033 364 V CB 0.579 32.021 31.823 -0.635 0.000 0.993 364 V HN -0.024 nan 8.190 nan 0.000 0.477 365 P HA 0.138 nan 4.420 nan 0.000 0.258 365 P C 1.023 178.328 177.300 0.008 0.000 1.172 365 P CA 1.610 64.692 63.100 -0.031 0.000 0.762 365 P CB 0.365 32.043 31.700 -0.036 0.000 0.764 366 G N 2.712 111.554 108.800 0.070 0.000 2.234 366 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.235 366 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.235 366 G C 0.841 175.855 174.900 0.190 0.000 0.997 366 G CA 0.112 45.313 45.100 0.168 0.000 0.623 366 G HN 0.478 nan 8.290 nan 0.000 0.514 367 F N 2.273 122.203 119.950 -0.034 0.000 2.134 367 F HA 0.016 4.543 4.527 -0.001 0.000 0.299 367 F C 2.701 178.483 175.800 -0.030 0.000 1.097 367 F CA 2.848 60.815 58.000 -0.054 0.000 1.264 367 F CB -0.189 38.722 39.000 -0.148 0.000 1.001 367 F HN 0.471 nan 8.300 nan 0.000 0.479 368 V N -2.752 117.172 119.914 0.016 0.000 3.380 368 V HA -0.091 4.028 4.120 -0.001 0.000 0.268 368 V C 1.466 177.490 176.094 -0.117 0.000 1.168 368 V CA 1.600 63.855 62.300 -0.075 0.000 1.156 368 V CB -0.881 30.944 31.823 0.003 0.000 0.785 368 V HN 0.155 nan 8.190 nan 0.000 0.487 369 D N 1.004 121.344 120.400 -0.099 0.000 2.310 369 D HA 0.117 4.756 4.640 -0.001 0.000 0.212 369 D C 0.916 177.075 176.300 -0.236 0.000 0.965 369 D CA 0.664 54.557 54.000 -0.179 0.000 0.879 369 D CB -0.027 40.615 40.800 -0.263 0.000 0.921 369 D HN 0.465 nan 8.370 nan 0.000 0.510 370 L N 0.642 121.729 121.223 -0.226 0.000 2.456 370 L HA 0.181 4.520 4.340 -0.001 0.000 0.257 370 L C 1.256 178.002 176.870 -0.206 0.000 1.162 370 L CA -0.678 54.023 54.840 -0.232 0.000 0.808 370 L CB 0.672 42.568 42.059 -0.272 0.000 1.136 370 L HN -0.078 nan 8.230 nan 0.000 0.466 371 T N -1.765 112.695 114.554 -0.157 0.000 2.856 371 T HA 0.184 4.533 4.350 -0.001 0.000 0.306 371 T C 1.322 175.975 174.700 -0.079 0.000 1.062 371 T CA 0.114 62.158 62.100 -0.092 0.000 1.083 371 T CB 1.023 69.867 68.868 -0.040 0.000 0.984 371 T HN 0.731 nan 8.240 nan 0.000 0.542 372 R N 0.229 120.709 120.500 -0.034 0.000 2.091 372 R HA -0.151 4.189 4.340 -0.001 0.000 0.238 372 R C 2.418 178.739 176.300 0.036 0.000 1.136 372 R CA 2.482 58.568 56.100 -0.023 0.000 0.959 372 R CB -2.301 nan 30.300 nan 0.000 0.856 372 R HN 1.006 nan 8.270 nan 0.000 0.437 373 H N 0.541 119.633 119.070 0.037 0.000 2.319 373 H HA -0.126 4.430 4.556 -0.001 0.000 0.299 373 H C 1.055 176.501 175.328 0.197 0.000 1.092 373 H CA 1.877 58.023 56.048 0.163 0.000 1.302 373 H CB 0.014 29.874 29.762 0.163 0.000 1.373 373 H HN 0.490 nan 8.280 nan 0.000 0.497 374 D N 0.429 120.866 120.400 0.062 0.000 2.144 374 D HA -0.115 4.525 4.640 -0.001 0.000 0.200 374 D C 2.405 178.750 176.300 0.075 0.000 0.978 374 D CA 0.703 54.781 54.000 0.130 0.000 0.833 374 D CB -0.219 40.599 40.800 0.031 0.000 0.961 374 D HN 0.570 nan 8.370 nan 0.000 0.470 375 Q N 0.218 119.947 119.800 -0.119 0.000 2.084 375 Q HA -0.097 4.243 4.340 -0.001 0.000 0.202 375 Q C 2.359 178.412 176.000 0.089 0.000 0.978 375 Q CA 0.896 56.553 55.803 -0.243 0.000 0.844 375 Q CB 0.054 28.542 28.738 -0.417 0.000 0.898 375 Q HN 0.166 nan 8.270 nan 0.000 0.426 376 V N 0.113 120.036 119.914 0.015 0.000 2.358 376 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 376 V C 2.116 178.266 176.094 0.094 0.000 1.047 376 V CA 2.205 64.492 62.300 -0.021 0.000 1.035 376 V CB -0.664 30.960 31.823 -0.333 0.000 0.658 376 V HN 0.420 nan 8.190 nan 0.000 0.452 377 H N 0.163 119.245 119.070 0.020 0.000 2.352 377 H HA -0.135 4.421 4.556 -0.001 0.000 0.299 377 H C 2.010 177.376 175.328 0.063 0.000 1.097 377 H CA 1.936 58.010 56.048 0.042 0.000 1.311 377 H CB -0.236 29.504 29.762 -0.036 0.000 1.377 377 H HN 0.331 nan 8.280 nan 0.000 0.504 378 L N -0.482 120.774 121.223 0.055 0.000 2.056 378 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 378 L C 2.501 179.422 176.870 0.085 0.000 1.078 378 L CA 1.015 55.879 54.840 0.039 0.000 0.749 378 L CB -0.389 41.818 42.059 0.247 0.000 0.901 378 L HN 0.305 nan 8.230 nan 0.000 0.433 379 L N -0.677 120.649 121.223 0.171 0.000 2.056 379 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 379 L C 2.581 179.588 176.870 0.229 0.000 1.078 379 L CA 1.062 56.016 54.840 0.190 0.000 0.749 379 L CB -0.451 41.718 42.059 0.183 0.000 0.901 379 L HN 0.251 nan 8.230 nan 0.000 0.433 380 E N -0.372 119.932 120.200 0.173 0.000 2.065 380 E HA -0.302 4.048 4.350 -0.001 0.000 0.201 380 E C 2.228 178.969 176.600 0.235 0.000 1.016 380 E CA 2.073 58.614 56.400 0.236 0.000 0.818 380 E CB -0.168 29.633 29.700 0.168 0.000 0.749 380 E HN 0.576 nan 8.360 nan 0.000 0.453 381 C N -0.422 118.887 119.300 0.015 0.000 2.446 381 C HA 0.055 4.515 4.460 -0.001 0.000 0.279 381 C C 2.416 177.377 174.990 -0.049 0.000 1.366 381 C CA 0.682 59.666 59.018 -0.056 0.000 1.763 381 C CB -0.519 27.096 27.740 -0.208 0.000 1.929 381 C HN 0.457 nan 8.230 nan 0.000 0.509 382 A N 0.050 122.877 122.820 0.011 0.000 2.324 382 A HA 0.126 4.445 4.320 -0.001 0.000 0.220 382 A C 1.842 179.421 177.584 -0.008 0.000 1.209 382 A CA 0.062 52.092 52.037 -0.011 0.000 0.918 382 A CB -0.593 18.431 19.000 0.041 0.000 0.959 382 A HN 0.781 nan 8.150 nan 0.000 0.507 383 W N -0.018 121.292 121.300 0.018 0.000 2.318 383 W HA -0.250 4.410 4.660 -0.001 0.000 0.313 383 W C 1.204 177.726 176.519 0.006 0.000 1.221 383 W CA 1.500 58.856 57.345 0.018 0.000 1.266 383 W CB -1.149 28.322 29.460 0.020 0.000 1.150 383 W HN 0.283 nan 8.180 nan 0.000 0.496 384 L N 1.772 122.410 121.223 -0.975 0.000 2.072 384 L HA -0.090 4.249 4.340 -0.001 0.000 0.205 384 L C 2.674 179.335 176.870 -0.347 0.000 1.079 384 L CA 2.170 56.491 54.840 -0.865 0.000 0.752 384 L CB -1.080 40.246 42.059 -1.221 0.000 0.906 384 L HN -0.005 nan 8.230 nan 0.000 0.436 385 E N -0.363 119.670 120.200 -0.278 0.000 2.070 385 E HA -0.275 4.074 4.350 -0.001 0.000 0.197 385 E C 2.240 178.793 176.600 -0.077 0.000 1.004 385 E CA 1.937 58.258 56.400 -0.132 0.000 0.805 385 E CB -0.267 29.379 29.700 -0.090 0.000 0.744 385 E HN 0.552 nan 8.360 nan 0.000 0.451 386 I N 0.867 121.396 120.570 -0.068 0.000 2.179 386 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 386 I C 2.377 178.453 176.117 -0.068 0.000 1.088 386 I CA 1.004 62.257 61.300 -0.079 0.000 1.357 386 I CB -0.221 37.746 38.000 -0.056 0.000 1.051 386 I HN 0.126 nan 8.210 nan 0.000 0.409 387 L N -0.363 120.851 121.223 -0.014 0.000 2.046 387 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 387 L C 2.648 179.521 176.870 0.005 0.000 1.077 387 L CA 1.487 56.340 54.840 0.022 0.000 0.747 387 L CB -0.403 41.718 42.059 0.104 0.000 0.896 387 L HN 0.286 nan 8.230 nan 0.000 0.432 388 M N -0.805 118.782 119.600 -0.023 0.000 2.132 388 M HA -0.237 4.243 4.480 -0.001 0.000 0.263 388 M C 2.365 178.683 176.300 0.030 0.000 1.065 388 M CA 1.763 57.049 55.300 -0.023 0.000 1.122 388 M CB -0.259 32.312 32.600 -0.049 0.000 1.365 388 M HN 0.225 nan 8.290 nan 0.000 0.411 389 I N 0.120 120.736 120.570 0.076 0.000 2.315 389 I HA -0.174 3.996 4.170 -0.001 0.000 0.248 389 I C 2.239 178.549 176.117 0.323 0.000 1.117 389 I CA 1.403 62.832 61.300 0.215 0.000 1.404 389 I CB -0.394 37.713 38.000 0.179 0.000 1.071 389 I HN 0.296 nan 8.210 nan 0.000 0.419 390 G N 1.114 110.045 108.800 0.219 0.000 2.446 390 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.217 390 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.217 390 G C 1.575 176.539 174.900 0.106 0.000 1.168 390 G CA 1.087 46.319 45.100 0.219 0.000 0.771 390 G HN 0.418 nan 8.290 nan 0.000 0.551 391 L N 0.650 121.881 121.223 0.012 0.000 2.046 391 L HA 0.021 4.360 4.340 -0.001 0.000 0.208 391 L C 2.850 179.648 176.870 -0.119 0.000 1.077 391 L CA 1.447 56.210 54.840 -0.128 0.000 0.747 391 L CB -0.456 41.459 42.059 -0.241 0.000 0.896 391 L HN 0.075 nan 8.230 nan 0.000 0.432 392 V N -0.814 119.100 119.914 0.001 0.000 2.427 392 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 392 V C 2.159 178.340 176.094 0.145 0.000 1.051 392 V CA 1.939 64.273 62.300 0.057 0.000 1.048 392 V CB -0.828 31.085 31.823 0.151 0.000 0.666 392 V HN 0.744 nan 8.190 nan 0.000 0.456 393 W N 1.411 122.685 121.300 -0.044 0.000 2.354 393 W HA -0.198 4.461 4.660 -0.001 0.000 0.315 393 W C 2.558 178.930 176.519 -0.244 0.000 1.206 393 W CA 1.690 58.879 57.345 -0.261 0.000 1.290 393 W CB -0.260 28.732 29.460 -0.780 0.000 1.152 393 W HN 0.170 nan 8.180 nan 0.000 0.489 394 R N 0.159 120.525 120.500 -0.224 0.000 2.127 394 R HA -0.123 4.216 4.340 -0.001 0.000 0.238 394 R C 2.162 178.327 176.300 -0.225 0.000 1.134 394 R CA 1.841 57.770 56.100 -0.283 0.000 0.975 394 R CB -0.686 29.509 30.300 -0.174 0.000 0.865 394 R HN 0.054 nan 8.270 nan 0.000 0.447 395 S N 0.547 116.136 115.700 -0.185 0.000 2.593 395 S HA 0.080 4.549 4.470 -0.001 0.000 0.217 395 S C 1.647 176.205 174.600 -0.071 0.000 0.966 395 S CA 0.198 58.333 58.200 -0.109 0.000 0.914 395 S CB 0.098 63.181 63.200 -0.195 0.000 0.776 395 S HN 0.220 nan 8.310 nan 0.000 0.523 396 M N 1.666 121.161 119.600 -0.175 0.000 2.082 396 M HA -0.190 4.290 4.480 -0.001 0.000 0.258 396 M C 1.563 177.749 176.300 -0.190 0.000 1.069 396 M CA 1.552 56.742 55.300 -0.183 0.000 1.102 396 M CB -0.371 32.049 32.600 -0.301 0.000 1.336 396 M HN 0.370 nan 8.290 nan 0.000 0.404 397 E N -0.670 119.365 120.200 -0.275 0.000 2.349 397 E HA 0.042 4.392 4.350 -0.001 0.000 0.201 397 E C -0.517 175.737 176.600 -0.577 0.000 1.087 397 E CA 0.028 56.203 56.400 -0.374 0.000 1.128 397 E CB -0.201 29.254 29.700 -0.408 0.000 1.188 397 E HN 0.557 nan 8.360 nan 0.000 0.445 398 H N 1.219 120.215 119.070 -0.124 0.000 2.380 398 H HA 0.258 4.813 4.556 -0.001 0.000 0.231 398 H C -2.580 172.706 175.328 -0.070 0.000 1.415 398 H CA -2.055 53.940 56.048 -0.088 0.000 1.433 398 H CB 0.753 30.461 29.762 -0.091 0.000 1.544 398 H HN 0.138 nan 8.280 nan 0.000 0.503 399 P HA -0.007 nan 4.420 nan 0.000 0.262 399 P C 1.219 178.537 177.300 0.030 0.000 1.182 399 P CA 1.279 64.376 63.100 -0.004 0.000 0.761 399 P CB 0.610 32.297 31.700 -0.023 0.000 0.795 400 G N 1.740 110.560 108.800 0.034 0.000 2.179 400 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 400 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 400 G C 0.010 174.986 174.900 0.126 0.000 0.977 400 G CA 0.108 45.251 45.100 0.073 0.000 0.641 400 G HN 0.566 nan 8.290 nan 0.000 0.533 401 K N -0.805 119.649 120.400 0.091 0.000 2.482 401 K HA 0.776 5.096 4.320 -0.001 0.000 0.257 401 K C -0.697 175.879 176.600 -0.041 0.000 0.969 401 K CA -0.950 55.402 56.287 0.109 0.000 0.842 401 K CB 2.096 34.653 32.500 0.096 0.000 1.359 401 K HN 0.065 nan 8.250 nan 0.000 0.441 402 L N 2.546 123.719 121.223 -0.084 0.000 2.325 402 L HA 0.425 4.765 4.340 -0.001 0.000 0.281 402 L C -0.632 176.028 176.870 -0.350 0.000 1.004 402 L CA -0.731 53.868 54.840 -0.402 0.000 0.823 402 L CB 1.482 43.035 42.059 -0.842 0.000 1.236 402 L HN 0.439 nan 8.230 nan 0.000 0.415 403 L N 3.435 124.421 121.223 -0.395 0.000 2.422 403 L HA 0.215 4.554 4.340 -0.001 0.000 0.256 403 L C 0.538 177.244 176.870 -0.273 0.000 1.202 403 L CA -0.082 54.576 54.840 -0.304 0.000 1.119 403 L CB -0.025 41.811 42.059 -0.373 0.000 1.383 403 L HN 0.561 nan 8.230 nan 0.000 0.411 404 F N 2.459 122.340 119.950 -0.114 0.000 2.171 404 F HA 0.021 4.547 4.527 -0.001 0.000 0.300 404 F C 1.433 177.170 175.800 -0.106 0.000 1.090 404 F CA 0.966 58.912 58.000 -0.091 0.000 1.293 404 F CB -0.110 38.850 39.000 -0.065 0.000 1.013 404 F HN 0.503 nan 8.300 nan 0.000 0.486 405 A N -1.627 121.222 122.820 0.048 0.000 2.610 405 A HA 0.520 4.839 4.320 -0.001 0.000 0.291 405 A C -2.143 175.352 177.584 -0.147 0.000 1.086 405 A CA -1.091 50.892 52.037 -0.091 0.000 0.677 405 A CB 0.431 19.402 19.000 -0.048 0.000 1.278 405 A HN -0.179 nan 8.150 nan 0.000 0.414 406 P HA -0.102 nan 4.420 nan 0.000 0.221 406 P C 0.658 177.922 177.300 -0.060 0.000 1.145 406 P CA 1.630 64.604 63.100 -0.210 0.000 0.795 406 P CB 0.093 31.599 31.700 -0.323 0.000 0.775 407 N N -1.092 117.613 118.700 0.008 0.000 2.235 407 N HA 0.079 4.819 4.740 -0.001 0.000 0.209 407 N C -0.139 175.408 175.510 0.062 0.000 1.122 407 N CA 0.009 53.090 53.050 0.053 0.000 0.845 407 N CB -0.089 38.442 38.487 0.072 0.000 1.004 407 N HN 0.081 nan 8.380 nan 0.000 0.499 408 L N 1.069 122.325 121.223 0.056 0.000 2.480 408 L HA 0.442 4.782 4.340 -0.001 0.000 0.253 408 L C -1.555 175.397 176.870 0.136 0.000 1.324 408 L CA -0.687 54.219 54.840 0.111 0.000 0.916 408 L CB 1.015 43.134 42.059 0.100 0.000 1.160 408 L HN 0.049 nan 8.230 nan 0.000 0.503 409 L N 3.509 124.788 121.223 0.093 0.000 2.262 409 L HA 0.612 4.952 4.340 -0.001 0.000 0.288 409 L C -1.296 175.666 176.870 0.154 0.000 1.035 409 L CA 0.011 54.888 54.840 0.061 0.000 0.820 409 L CB 0.905 42.930 42.059 -0.057 0.000 1.204 409 L HN 0.341 nan 8.230 nan 0.000 0.424 410 L N 4.235 125.616 121.223 0.263 0.000 2.346 410 L HA 0.529 4.868 4.340 -0.001 0.000 0.276 410 L C -0.544 176.552 176.870 0.377 0.000 1.006 410 L CA -1.022 54.011 54.840 0.322 0.000 0.817 410 L CB 1.879 44.190 42.059 0.421 0.000 1.272 410 L HN 0.620 nan 8.230 nan 0.000 0.421 411 D N 0.649 121.183 120.400 0.224 0.000 2.432 411 D HA 0.155 4.794 4.640 -0.001 0.000 0.258 411 D C 0.895 177.151 176.300 -0.075 0.000 1.146 411 D CA -0.864 53.246 54.000 0.184 0.000 1.015 411 D CB 0.716 41.573 40.800 0.094 0.000 1.107 411 D HN 0.532 nan 8.370 nan 0.000 0.529 412 R N 0.013 120.417 120.500 -0.160 0.000 2.357 412 R HA -0.018 4.321 4.340 -0.001 0.000 0.202 412 R C 0.189 176.226 176.300 -0.437 0.000 1.047 412 R CA 0.737 56.459 56.100 -0.630 0.000 1.034 412 R CB -0.317 29.863 30.300 -0.199 0.000 0.875 412 R HN 0.334 nan 8.270 nan 0.000 0.473 413 N N 0.284 118.848 118.700 -0.227 0.000 2.463 413 N HA -0.017 4.723 4.740 -0.001 0.000 0.183 413 N C 1.160 176.614 175.510 -0.094 0.000 1.064 413 N CA 0.285 53.252 53.050 -0.138 0.000 0.879 413 N CB 0.176 38.622 38.487 -0.068 0.000 1.148 413 N HN 0.321 nan 8.380 nan 0.000 0.451 414 Q N 0.939 120.706 119.800 -0.056 0.000 1.927 414 Q HA -0.060 4.280 4.340 -0.001 0.000 0.210 414 Q C 0.963 177.019 176.000 0.095 0.000 1.001 414 Q CA 1.199 57.028 55.803 0.043 0.000 0.862 414 Q CB -0.758 28.047 28.738 0.111 0.000 0.934 414 Q HN 0.210 nan 8.270 nan 0.000 0.420 415 G N 0.985 109.820 108.800 0.058 0.000 2.321 415 G HA2 0.267 4.226 3.960 -0.001 0.000 0.237 415 G HA3 0.267 4.226 3.960 -0.001 0.000 0.237 415 G C -0.203 174.690 174.900 -0.013 0.000 1.282 415 G CA 0.327 45.439 45.100 0.020 0.000 0.886 415 G HN 0.326 nan 8.290 nan 0.000 0.528 419 E N 2.055 122.260 120.200 0.010 0.000 2.108 419 E HA -0.259 4.090 4.350 -0.001 0.000 0.203 419 E C 1.680 178.287 176.600 0.010 0.000 1.022 419 E CA 2.592 58.997 56.400 0.008 0.000 0.823 419 E CB -0.208 29.503 29.700 0.018 0.000 0.744 419 E HN 1.042 nan 8.360 nan 0.000 0.456 420 G N 0.430 109.242 108.800 0.020 0.000 2.448 420 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.219 420 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.219 420 G C 1.531 176.417 174.900 -0.024 0.000 1.127 420 G CA 0.857 45.969 45.100 0.019 0.000 0.766 420 G HN 0.196 nan 8.290 nan 0.000 0.552 421 M N 0.430 119.984 119.600 -0.076 0.000 2.156 421 M HA -0.006 4.474 4.480 -0.001 0.000 0.264 421 M C 2.749 179.057 176.300 0.013 0.000 1.067 421 M CA 0.769 56.005 55.300 -0.106 0.000 1.131 421 M CB -0.794 31.699 32.600 -0.179 0.000 1.368 421 M HN 0.117 nan 8.290 nan 0.000 0.416 422 V N 0.996 120.914 119.914 0.006 0.000 2.392 422 V HA -0.248 3.871 4.120 -0.001 0.000 0.249 422 V C 2.965 179.115 176.094 0.093 0.000 1.059 422 V CA 2.473 64.792 62.300 0.033 0.000 1.051 422 V CB -1.876 29.941 31.823 -0.011 0.000 0.658 422 V HN 0.622 nan 8.190 nan 0.000 0.455 423 E N 0.355 120.591 120.200 0.061 0.000 2.051 423 E HA -0.234 4.115 4.350 -0.001 0.000 0.192 423 E C 1.969 178.616 176.600 0.079 0.000 0.991 423 E CA 1.895 58.334 56.400 0.066 0.000 0.799 423 E CB -0.653 29.077 29.700 0.051 0.000 0.748 423 E HN 0.674 nan 8.360 nan 0.000 0.449 424 I N -0.966 119.643 120.570 0.065 0.000 2.226 424 I HA -0.125 4.044 4.170 -0.001 0.000 0.245 424 I C 2.537 178.702 176.117 0.081 0.000 1.100 424 I CA 1.510 62.839 61.300 0.048 0.000 1.374 424 I CB -0.237 37.770 38.000 0.012 0.000 1.057 424 I HN 0.327 nan 8.210 nan 0.000 0.413 425 F N 2.138 122.088 119.950 0.000 0.000 2.095 425 F HA -0.298 4.229 4.527 -0.001 0.000 0.298 425 F C 2.205 178.006 175.800 0.000 0.000 1.104 425 F CA 1.963 59.976 58.000 0.022 0.000 1.232 425 F CB -0.308 38.713 39.000 0.035 0.000 0.987 425 F HN 0.093 nan 8.300 nan 0.000 0.475 426 D N -0.141 120.417 120.400 0.263 0.000 2.149 426 D HA -0.216 4.423 4.640 -0.001 0.000 0.198 426 D C 2.362 178.680 176.300 0.030 0.000 0.990 426 D CA 1.573 55.660 54.000 0.145 0.000 0.839 426 D CB -0.344 40.521 40.800 0.107 0.000 0.948 426 D HN 0.356 nan 8.370 nan 0.000 0.460 427 M N -0.277 119.332 119.600 0.015 0.000 2.200 427 M HA -0.061 4.418 4.480 -0.001 0.000 0.265 427 M C 2.224 178.472 176.300 -0.087 0.000 1.066 427 M CA 0.765 56.051 55.300 -0.024 0.000 1.127 427 M CB -0.064 32.549 32.600 0.022 0.000 1.379 427 M HN -0.003 nan 8.290 nan 0.000 0.420 428 L N 0.005 121.153 121.223 -0.126 0.000 2.017 428 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 428 L C 2.350 179.084 176.870 -0.227 0.000 1.073 428 L CA 1.144 55.863 54.840 -0.203 0.000 0.745 428 L CB -0.637 41.240 42.059 -0.303 0.000 0.894 428 L HN 0.305 nan 8.230 nan 0.000 0.432 429 L N -0.456 120.630 121.223 -0.229 0.000 2.012 429 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 429 L C 2.885 179.680 176.870 -0.125 0.000 1.073 429 L CA 1.333 56.074 54.840 -0.164 0.000 0.748 429 L CB -0.729 41.288 42.059 -0.070 0.000 0.891 429 L HN 0.280 nan 8.230 nan 0.000 0.431 430 A N -0.368 122.383 122.820 -0.115 0.000 1.877 430 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 430 A C 2.347 179.817 177.584 -0.190 0.000 1.186 430 A CA 2.402 54.362 52.037 -0.128 0.000 0.620 430 A CB -1.026 17.901 19.000 -0.122 0.000 0.822 430 A HN 0.424 nan 8.150 nan 0.000 0.443 431 T N -0.425 113.990 114.554 -0.231 0.000 2.720 431 T HA -0.171 4.178 4.350 -0.001 0.000 0.268 431 T C 2.235 176.706 174.700 -0.382 0.000 1.037 431 T CA 1.786 63.671 62.100 -0.359 0.000 1.144 431 T CB -0.451 68.227 68.868 -0.317 0.000 0.864 431 T HN 0.501 nan 8.240 nan 0.000 0.444 432 S N 0.657 116.234 115.700 -0.205 0.000 2.368 432 S HA -0.127 4.343 4.470 -0.001 0.000 0.225 432 S C 2.362 176.929 174.600 -0.056 0.000 1.030 432 S CA 1.534 59.684 58.200 -0.084 0.000 0.999 432 S CB -0.505 62.638 63.200 -0.094 0.000 0.844 432 S HN 0.482 nan 8.310 nan 0.000 0.459 433 S N 1.076 116.722 115.700 -0.091 0.000 2.368 433 S HA -0.084 4.386 4.470 -0.001 0.000 0.225 433 S C 1.875 176.444 174.600 -0.051 0.000 1.030 433 S CA 1.423 59.585 58.200 -0.063 0.000 0.999 433 S CB -0.429 62.730 63.200 -0.067 0.000 0.844 433 S HN 0.550 nan 8.310 nan 0.000 0.459 434 R N 0.895 121.326 120.500 -0.114 0.000 2.083 434 R HA -0.053 4.286 4.340 -0.001 0.000 0.237 434 R C 1.738 178.061 176.300 0.039 0.000 1.137 434 R CA 1.543 57.581 56.100 -0.103 0.000 0.951 434 R CB -0.692 29.468 30.300 -0.234 0.000 0.851 434 R HN 0.289 nan 8.270 nan 0.000 0.434 435 F N 0.748 120.702 119.950 0.008 0.000 2.171 435 F HA -0.038 4.488 4.527 -0.001 0.000 0.300 435 F C 2.449 178.255 175.800 0.009 0.000 1.090 435 F CA 1.379 59.403 58.000 0.040 0.000 1.293 435 F CB -0.819 38.228 39.000 0.080 0.000 1.013 435 F HN 0.107 nan 8.300 nan 0.000 0.486 436 R N -0.300 120.295 120.500 0.159 0.000 2.083 436 R HA -0.192 4.148 4.340 -0.001 0.000 0.237 436 R C 2.195 178.518 176.300 0.039 0.000 1.137 436 R CA 1.603 57.728 56.100 0.042 0.000 0.951 436 R CB -0.126 30.166 30.300 -0.015 0.000 0.851 436 R HN 0.086 nan 8.270 nan 0.000 0.434 437 M N -0.055 119.569 119.600 0.041 0.000 2.117 437 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 437 M C 2.134 178.463 176.300 0.048 0.000 1.065 437 M CA 1.657 56.974 55.300 0.028 0.000 1.114 437 M CB -0.666 31.942 32.600 0.013 0.000 1.361 437 M HN 0.257 nan 8.290 nan 0.000 0.408 438 M N -0.588 119.068 119.600 0.093 0.000 2.619 438 M HA -0.040 4.440 4.480 -0.001 0.000 0.251 438 M C 0.269 176.621 176.300 0.086 0.000 1.106 438 M CA 0.163 55.524 55.300 0.102 0.000 1.086 438 M CB -0.609 32.092 32.600 0.167 0.000 1.465 438 M HN 0.335 nan 8.290 nan 0.000 0.506 439 N N 1.627 120.372 118.700 0.075 0.000 2.740 439 N HA -0.168 4.571 4.740 -0.001 0.000 0.248 439 N C -0.697 174.858 175.510 0.075 0.000 1.062 439 N CA 0.106 53.187 53.050 0.051 0.000 0.704 439 N CB -1.216 37.288 38.487 0.029 0.000 0.968 439 N HN 0.307 nan 8.380 nan 0.000 0.547 440 L N 0.436 121.725 121.223 0.110 0.000 2.559 440 L HA 0.081 4.420 4.340 -0.001 0.000 0.282 440 L C 0.425 177.412 176.870 0.194 0.000 1.232 440 L CA 0.894 55.797 54.840 0.106 0.000 0.885 440 L CB 0.469 42.526 42.059 -0.003 0.000 1.131 440 L HN 0.210 nan 8.230 nan 0.000 0.498 441 Q N 3.486 123.365 119.800 0.131 0.000 2.214 441 Q HA 0.307 4.647 4.340 -0.001 0.000 0.251 441 Q C 1.024 177.064 176.000 0.066 0.000 0.936 441 Q CA 0.282 56.177 55.803 0.154 0.000 0.894 441 Q CB 1.399 30.179 28.738 0.070 0.000 1.252 441 Q HN 0.891 nan 8.270 nan 0.000 0.448 442 G N 1.617 110.483 108.800 0.110 0.000 2.469 442 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.219 442 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.219 442 G C 0.959 175.775 174.900 -0.140 0.000 1.150 442 G CA 0.918 45.905 45.100 -0.189 0.000 0.763 442 G HN 0.566 nan 8.290 nan 0.000 0.561 443 E N 0.514 120.690 120.200 -0.041 0.000 2.153 443 E HA -0.035 4.315 4.350 -0.001 0.000 0.194 443 E C 2.430 178.997 176.600 -0.056 0.000 0.988 443 E CA 1.155 57.536 56.400 -0.031 0.000 0.811 443 E CB -0.079 29.623 29.700 0.003 0.000 0.746 443 E HN 0.631 nan 8.360 nan 0.000 0.466 444 E N -0.401 119.761 120.200 -0.063 0.000 2.112 444 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 444 E C 1.755 178.271 176.600 -0.140 0.000 0.979 444 E CA 0.534 56.890 56.400 -0.073 0.000 0.814 444 E CB -0.186 29.487 29.700 -0.046 0.000 0.762 444 E HN 0.244 nan 8.360 nan 0.000 0.460 445 F N 2.251 121.956 119.950 -0.407 0.000 2.091 445 F HA -0.265 4.262 4.527 -0.001 0.000 0.299 445 F C 2.224 177.790 175.800 -0.390 0.000 1.103 445 F CA 1.765 59.429 58.000 -0.560 0.000 1.228 445 F CB -0.488 37.824 39.000 -1.147 0.000 0.984 445 F HN -0.089 nan 8.300 nan 0.000 0.477 446 V N -1.453 118.172 119.914 -0.481 0.000 2.407 446 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 446 V C 2.419 178.356 176.094 -0.263 0.000 1.055 446 V CA 1.692 63.732 62.300 -0.434 0.000 1.049 446 V CB -1.996 29.741 31.823 -0.144 0.000 0.662 446 V HN 0.565 nan 8.190 nan 0.000 0.455 447 C N 0.319 119.510 119.300 -0.183 0.000 2.432 447 C HA -0.032 4.427 4.460 -0.001 0.000 0.277 447 C C 2.778 177.694 174.990 -0.123 0.000 1.249 447 C CA 1.368 60.321 59.018 -0.109 0.000 1.725 447 C CB -1.265 26.436 27.740 -0.064 0.000 2.028 447 C HN 0.607 nan 8.230 nan 0.000 0.477 448 L N 0.589 121.704 121.223 -0.181 0.000 2.046 448 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 448 L C 2.646 179.419 176.870 -0.162 0.000 1.077 448 L CA 1.594 56.352 54.840 -0.137 0.000 0.747 448 L CB -0.655 41.331 42.059 -0.121 0.000 0.896 448 L HN 0.388 nan 8.230 nan 0.000 0.432 449 K N -0.258 119.937 120.400 -0.341 0.000 2.097 449 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 449 K C 2.226 178.848 176.600 0.037 0.000 1.049 449 K CA 1.523 57.636 56.287 -0.289 0.000 0.933 449 K CB 0.077 32.169 32.500 -0.680 0.000 0.717 449 K HN 0.124 nan 8.250 nan 0.000 0.442 450 S N 0.883 116.628 115.700 0.075 0.000 2.383 450 S HA -0.058 4.412 4.470 -0.001 0.000 0.227 450 S C 1.812 176.426 174.600 0.023 0.000 1.026 450 S CA 1.005 59.261 58.200 0.094 0.000 0.981 450 S CB -0.164 63.038 63.200 0.004 0.000 0.818 450 S HN 0.266 nan 8.310 nan 0.000 0.472 451 I N 1.359 121.929 120.570 0.001 0.000 2.208 451 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 451 I C 1.998 178.128 176.117 0.021 0.000 1.097 451 I CA 1.209 62.513 61.300 0.007 0.000 1.363 451 I CB -0.351 37.654 38.000 0.009 0.000 1.051 451 I HN 0.268 nan 8.210 nan 0.000 0.413 452 I N 0.103 120.688 120.570 0.026 0.000 2.226 452 I HA -0.310 3.859 4.170 -0.001 0.000 0.245 452 I C 2.530 178.674 176.117 0.044 0.000 1.100 452 I CA 1.201 62.520 61.300 0.032 0.000 1.374 452 I CB -0.276 37.735 38.000 0.019 0.000 1.057 452 I HN 0.261 nan 8.210 nan 0.000 0.413 453 L N 0.781 122.052 121.223 0.080 0.000 2.017 453 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 453 L C 2.215 179.119 176.870 0.056 0.000 1.073 453 L CA 1.958 56.845 54.840 0.080 0.000 0.745 453 L CB -0.413 41.672 42.059 0.042 0.000 0.894 453 L HN 0.124 nan 8.230 nan 0.000 0.432 454 L N -0.663 120.580 121.223 0.033 0.000 2.209 454 L HA -0.086 4.254 4.340 -0.001 0.000 0.207 454 L C 2.387 179.228 176.870 -0.048 0.000 1.094 454 L CA 1.229 56.084 54.840 0.024 0.000 0.790 454 L CB -0.679 41.379 42.059 -0.002 0.000 0.932 454 L HN 0.479 nan 8.230 nan 0.000 0.447 455 N N -0.400 118.276 118.700 -0.039 0.000 2.290 455 N HA -0.117 4.623 4.740 -0.001 0.000 0.179 455 N C 1.826 177.299 175.510 -0.061 0.000 1.016 455 N CA 0.945 53.956 53.050 -0.064 0.000 0.871 455 N CB 0.286 38.796 38.487 0.038 0.000 0.987 455 N HN 0.142 nan 8.380 nan 0.000 0.431 456 S N -0.452 115.235 115.700 -0.021 0.000 2.382 456 S HA -0.054 4.416 4.470 -0.001 0.000 0.228 456 S C 1.589 176.155 174.600 -0.056 0.000 1.027 456 S CA 1.321 59.520 58.200 -0.002 0.000 0.991 456 S CB -0.217 62.974 63.200 -0.015 0.000 0.823 456 S HN 0.578 nan 8.310 nan 0.000 0.469 457 G N -0.132 108.563 108.800 -0.174 0.000 3.277 457 G HA2 0.191 4.150 3.960 -0.001 0.000 0.243 457 G HA3 0.191 4.150 3.960 -0.001 0.000 0.243 457 G C 1.032 175.675 174.900 -0.428 0.000 1.107 457 G CA -0.011 44.901 45.100 -0.314 0.000 0.771 457 G HN 0.349 nan 8.290 nan 0.000 0.544 458 V N 0.139 119.758 119.914 -0.493 0.000 2.453 458 V HA -0.071 4.048 4.120 -0.001 0.000 0.247 458 V C 2.107 177.881 176.094 -0.535 0.000 1.048 458 V CA 1.340 63.209 62.300 -0.717 0.000 1.049 458 V CB -0.458 31.026 31.823 -0.565 0.000 0.672 458 V HN 0.523 nan 8.190 nan 0.000 0.457 459 Y N 1.028 121.274 120.300 -0.089 0.000 2.616 459 Y HA 0.013 4.562 4.550 -0.001 0.000 0.296 459 Y C 1.847 177.751 175.900 0.007 0.000 1.154 459 Y CA 0.946 59.056 58.100 0.017 0.000 1.325 459 Y CB -0.385 38.097 38.460 0.037 0.000 1.007 459 Y HN 0.485 nan 8.280 nan 0.000 0.542 460 T N -4.250 110.331 114.554 0.045 0.000 3.308 460 T HA 0.194 4.544 4.350 -0.001 0.000 0.270 460 T C 0.701 175.363 174.700 -0.062 0.000 0.992 460 T CA -0.293 61.853 62.100 0.077 0.000 0.931 460 T CB -0.930 68.040 68.868 0.170 0.000 1.142 460 T HN -0.009 nan 8.240 nan 0.000 0.525 461 F N 1.975 121.940 119.950 0.025 0.000 2.098 461 F HA 0.426 4.952 4.527 -0.001 0.000 0.294 461 F C 2.014 177.788 175.800 -0.045 0.000 1.107 461 F CA 1.085 59.041 58.000 -0.074 0.000 1.234 461 F CB -0.107 38.881 39.000 -0.020 0.000 1.002 461 F HN 0.409 nan 8.300 nan 0.000 0.472 462 L N -1.471 119.865 121.223 0.189 0.000 2.508 462 L HA 0.801 5.140 4.340 -0.001 0.000 0.276 462 L C -0.011 176.942 176.870 0.139 0.000 1.456 462 L CA 0.279 55.245 54.840 0.209 0.000 0.693 462 L CB -0.508 41.648 42.059 0.162 0.000 0.965 462 L HN 0.361 nan 8.230 nan 0.000 0.517 463 S N -1.480 114.288 115.700 0.113 0.000 2.633 463 S HA 0.907 5.376 4.470 -0.001 0.000 0.271 463 S C 0.242 174.869 174.600 0.044 0.000 1.112 463 S CA 0.633 58.875 58.200 0.071 0.000 0.828 463 S CB 0.446 63.680 63.200 0.057 0.000 1.086 463 S HN 2.020 nan 8.310 nan 0.000 0.461 464 S N -0.632 115.087 115.700 0.031 0.000 3.426 464 S HA -0.116 4.353 4.470 -0.001 0.000 0.630 464 S C 0.812 175.414 174.600 0.004 0.000 2.670 464 S CA 1.574 59.782 58.200 0.014 0.000 3.374 464 S CB -1.912 61.292 63.200 0.007 0.000 0.296 464 S HN 2.732 nan 8.310 nan 0.000 1.445 465 T N 1.771 116.320 114.554 -0.008 0.000 2.450 465 T HA -0.160 4.190 4.350 -0.001 0.000 0.195 465 T C 1.131 175.817 174.700 -0.023 0.000 1.003 465 T CA 1.141 63.230 62.100 -0.019 0.000 1.213 465 T CB -0.217 68.632 68.868 -0.031 0.000 0.986 465 T HN 1.271 nan 8.240 nan 0.000 0.415 466 L N 5.216 126.426 121.223 -0.022 0.000 2.051 466 L HA -0.019 4.320 4.340 -0.001 0.000 0.214 466 L C 2.702 179.549 176.870 -0.039 0.000 1.076 466 L CA 3.179 58.005 54.840 -0.023 0.000 0.758 466 L CB -1.442 40.604 42.059 -0.021 0.000 0.890 466 L HN 0.910 nan 8.230 nan 0.000 0.433 467 K N -0.873 119.496 120.400 -0.052 0.000 2.057 467 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 467 K C 2.393 178.929 176.600 -0.106 0.000 1.049 467 K CA 1.700 57.942 56.287 -0.076 0.000 0.931 467 K CB -1.594 30.860 32.500 -0.077 0.000 0.714 467 K HN 0.570 nan 8.250 nan 0.000 0.440 468 S N 0.172 115.813 115.700 -0.099 0.000 2.370 468 S HA -0.077 4.392 4.470 -0.001 0.000 0.226 468 S C 2.087 176.615 174.600 -0.119 0.000 1.033 468 S CA 1.371 59.488 58.200 -0.138 0.000 1.011 468 S CB -0.354 62.805 63.200 -0.068 0.000 0.852 468 S HN 0.497 nan 8.310 nan 0.000 0.457 469 L N 0.921 122.115 121.223 -0.049 0.000 2.056 469 L HA -0.084 4.255 4.340 -0.001 0.000 0.207 469 L C 2.715 179.576 176.870 -0.014 0.000 1.078 469 L CA 1.531 56.367 54.840 -0.007 0.000 0.749 469 L CB -0.594 41.471 42.059 0.010 0.000 0.901 469 L HN 0.384 nan 8.230 nan 0.000 0.433 470 E N -0.167 120.010 120.200 -0.039 0.000 2.038 470 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 470 E C 2.132 178.706 176.600 -0.044 0.000 1.000 470 E CA 1.242 57.622 56.400 -0.033 0.000 0.803 470 E CB -0.071 29.595 29.700 -0.056 0.000 0.750 470 E HN 0.425 nan 8.360 nan 0.000 0.448 471 E N 1.031 121.149 120.200 -0.136 0.000 2.070 471 E HA -0.216 4.133 4.350 -0.001 0.000 0.197 471 E C 1.994 178.505 176.600 -0.150 0.000 1.004 471 E CA 1.144 57.417 56.400 -0.212 0.000 0.805 471 E CB -0.188 29.234 29.700 -0.464 0.000 0.744 471 E HN 0.259 nan 8.360 nan 0.000 0.451 472 K N 0.553 120.873 120.400 -0.133 0.000 2.057 472 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 472 K C 1.964 178.621 176.600 0.095 0.000 1.049 472 K CA 1.015 57.322 56.287 0.034 0.000 0.931 472 K CB -0.111 32.490 32.500 0.168 0.000 0.714 472 K HN 0.103 nan 8.250 nan 0.000 0.440 473 D N 0.355 120.828 120.400 0.120 0.000 2.117 473 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 473 D C 1.924 178.297 176.300 0.121 0.000 0.987 473 D CA 1.191 55.282 54.000 0.153 0.000 0.829 473 D CB 0.058 40.918 40.800 0.099 0.000 0.961 473 D HN 0.248 nan 8.370 nan 0.000 0.460 474 H N 0.592 119.658 119.070 -0.007 0.000 2.353 474 H HA -0.026 4.529 4.556 -0.001 0.000 0.300 474 H C 2.281 177.593 175.328 -0.027 0.000 1.090 474 H CA 1.456 57.490 56.048 -0.023 0.000 1.327 474 H CB -0.347 29.382 29.762 -0.055 0.000 1.383 474 H HN 0.116 nan 8.280 nan 0.000 0.508 475 I N -0.136 120.377 120.570 -0.095 0.000 2.208 475 I HA -0.324 3.846 4.170 -0.001 0.000 0.245 475 I C 2.217 178.209 176.117 -0.208 0.000 1.097 475 I CA 1.401 62.591 61.300 -0.183 0.000 1.363 475 I CB -0.377 37.528 38.000 -0.160 0.000 1.051 475 I HN 0.466 nan 8.210 nan 0.000 0.413 476 H N 0.642 119.688 119.070 -0.040 0.000 2.389 476 H HA -0.050 4.505 4.556 -0.001 0.000 0.299 476 H C 2.435 177.732 175.328 -0.052 0.000 1.081 476 H CA 1.176 57.205 56.048 -0.031 0.000 1.345 476 H CB -0.150 29.612 29.762 0.000 0.000 1.393 476 H HN 0.313 nan 8.280 nan 0.000 0.520 477 R N 0.110 120.626 120.500 0.027 0.000 2.075 477 R HA -0.075 4.265 4.340 -0.001 0.000 0.232 477 R C 2.501 178.748 176.300 -0.088 0.000 1.126 477 R CA 1.106 57.189 56.100 -0.028 0.000 0.963 477 R CB -0.172 30.108 30.300 -0.034 0.000 0.858 477 R HN 0.053 nan 8.270 nan 0.000 0.435 478 V N 1.599 121.396 119.914 -0.195 0.000 2.343 478 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 478 V C 2.352 178.396 176.094 -0.084 0.000 1.051 478 V CA 1.658 63.853 62.300 -0.175 0.000 1.036 478 V CB -0.512 31.158 31.823 -0.255 0.000 0.654 478 V HN 0.299 nan 8.190 nan 0.000 0.451 479 L N -0.110 121.078 121.223 -0.059 0.000 2.013 479 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 479 L C 2.479 179.355 176.870 0.010 0.000 1.073 479 L CA 1.887 56.722 54.840 -0.008 0.000 0.753 479 L CB -0.797 41.282 42.059 0.033 0.000 0.890 479 L HN 0.361 nan 8.230 nan 0.000 0.432 480 D N -0.160 120.250 120.400 0.016 0.000 2.123 480 D HA -0.221 4.418 4.640 -0.001 0.000 0.196 480 D C 2.107 178.409 176.300 0.003 0.000 0.992 480 D CA 1.263 55.274 54.000 0.018 0.000 0.833 480 D CB -0.059 40.752 40.800 0.019 0.000 0.954 480 D HN 0.106 nan 8.370 nan 0.000 0.455 481 K N 0.890 121.281 120.400 -0.015 0.000 2.097 481 K HA -0.036 4.283 4.320 -0.001 0.000 0.206 481 K C 2.025 178.617 176.600 -0.015 0.000 1.049 481 K CA 0.788 57.063 56.287 -0.020 0.000 0.933 481 K CB -0.398 32.081 32.500 -0.036 0.000 0.717 481 K HN 0.158 nan 8.250 nan 0.000 0.442 482 I N 0.155 120.716 120.570 -0.016 0.000 2.353 482 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 482 I C 1.802 177.923 176.117 0.007 0.000 1.119 482 I CA 1.288 62.582 61.300 -0.010 0.000 1.417 482 I CB -0.492 37.498 38.000 -0.018 0.000 1.078 482 I HN 0.195 nan 8.210 nan 0.000 0.421 483 T N 0.424 114.987 114.554 0.015 0.000 2.684 483 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 483 T C 1.488 176.208 174.700 0.035 0.000 1.036 483 T CA 1.740 63.857 62.100 0.028 0.000 1.148 483 T CB -0.357 68.532 68.868 0.034 0.000 0.863 483 T HN 0.303 nan 8.240 nan 0.000 0.436 484 D N 0.920 121.337 120.400 0.028 0.000 2.133 484 D HA -0.101 4.539 4.640 -0.001 0.000 0.192 484 D C 2.336 178.670 176.300 0.056 0.000 1.001 484 D CA 1.463 55.485 54.000 0.035 0.000 0.844 484 D CB -0.781 40.027 40.800 0.013 0.000 0.944 484 D HN 0.350 nan 8.370 nan 0.000 0.447 485 T N 1.066 115.642 114.554 0.037 0.000 2.708 485 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 485 T C 2.260 177.011 174.700 0.085 0.000 1.037 485 T CA 0.539 62.672 62.100 0.055 0.000 1.146 485 T CB -0.418 68.460 68.868 0.017 0.000 0.865 485 T HN 0.113 nan 8.240 nan 0.000 0.435 486 L N 0.530 121.783 121.223 0.050 0.000 1.990 486 L HA -0.141 4.199 4.340 -0.001 0.000 0.213 486 L C 2.535 179.437 176.870 0.052 0.000 1.072 486 L CA 1.130 55.995 54.840 0.042 0.000 0.755 486 L CB -0.588 41.489 42.059 0.030 0.000 0.889 486 L HN 0.250 nan 8.230 nan 0.000 0.432 487 I N -0.859 119.749 120.570 0.063 0.000 2.179 487 I HA -0.346 3.824 4.170 -0.001 0.000 0.242 487 I C 2.546 178.703 176.117 0.066 0.000 1.088 487 I CA 1.640 62.976 61.300 0.060 0.000 1.357 487 I CB -1.566 36.474 38.000 0.066 0.000 1.051 487 I HN 0.462 nan 8.210 nan 0.000 0.409 488 H N 1.516 120.591 119.070 0.009 0.000 2.319 488 H HA -0.169 4.386 4.556 -0.001 0.000 0.299 488 H C 2.376 177.707 175.328 0.005 0.000 1.092 488 H CA 1.710 57.761 56.048 0.006 0.000 1.302 488 H CB 0.019 29.783 29.762 0.004 0.000 1.373 488 H HN 0.240 nan 8.280 nan 0.000 0.497 489 L N 0.074 121.292 121.223 -0.009 0.000 2.012 489 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 489 L C 3.079 179.897 176.870 -0.087 0.000 1.073 489 L CA 1.489 56.293 54.840 -0.060 0.000 0.748 489 L CB -0.386 41.681 42.059 0.013 0.000 0.891 489 L HN 0.314 nan 8.230 nan 0.000 0.431 490 M N -0.795 118.777 119.600 -0.047 0.000 2.086 490 M HA -0.178 4.301 4.480 -0.001 0.000 0.261 490 M C 2.545 178.808 176.300 -0.062 0.000 1.067 490 M CA 1.869 57.146 55.300 -0.038 0.000 1.116 490 M CB -0.548 32.044 32.600 -0.012 0.000 1.348 490 M HN 0.320 nan 8.290 nan 0.000 0.407 491 A N 0.452 123.224 122.820 -0.079 0.000 1.877 491 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 491 A C 2.160 179.672 177.584 -0.119 0.000 1.186 491 A CA 1.945 53.932 52.037 -0.084 0.000 0.620 491 A CB -0.739 18.220 19.000 -0.069 0.000 0.822 491 A HN 0.437 nan 8.150 nan 0.000 0.443 492 K N -0.353 119.917 120.400 -0.217 0.000 2.127 492 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 492 K C 1.923 178.456 176.600 -0.113 0.000 1.047 492 K CA 1.379 57.538 56.287 -0.215 0.000 0.927 492 K CB -0.289 32.004 32.500 -0.346 0.000 0.716 492 K HN 0.419 nan 8.250 nan 0.000 0.450 493 A N -0.339 122.427 122.820 -0.091 0.000 2.119 493 A HA 0.121 4.440 4.320 -0.001 0.000 0.216 493 A C 1.373 178.932 177.584 -0.042 0.000 1.152 493 A CA 1.191 53.197 52.037 -0.053 0.000 0.708 493 A CB -0.199 18.778 19.000 -0.038 0.000 0.805 493 A HN 0.567 nan 8.150 nan 0.000 0.460 494 G N -1.623 107.149 108.800 -0.047 0.000 2.138 494 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.193 494 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.193 494 G C -0.009 174.871 174.900 -0.033 0.000 0.998 494 G CA -0.027 45.051 45.100 -0.036 0.000 0.668 494 G HN 0.362 nan 8.290 nan 0.000 0.516 495 L N 2.129 123.330 121.223 -0.037 0.000 2.397 495 L HA 0.448 4.787 4.340 -0.001 0.000 0.271 495 L C 1.771 178.616 176.870 -0.042 0.000 1.148 495 L CA 0.037 54.854 54.840 -0.038 0.000 0.825 495 L CB 0.652 42.687 42.059 -0.039 0.000 1.117 495 L HN 0.433 nan 8.230 nan 0.000 0.456 496 T N -0.698 113.827 114.554 -0.047 0.000 2.734 496 T HA 0.102 4.451 4.350 -0.001 0.000 0.314 496 T C 1.334 175.996 174.700 -0.064 0.000 1.057 496 T CA -0.491 61.580 62.100 -0.049 0.000 1.047 496 T CB 0.723 69.560 68.868 -0.051 0.000 0.991 496 T HN 0.487 nan 8.240 nan 0.000 0.540 497 L N 0.319 121.515 121.223 -0.047 0.000 2.042 497 L HA -0.148 4.192 4.340 -0.001 0.000 0.210 497 L C 3.280 180.069 176.870 -0.135 0.000 1.076 497 L CA 1.802 56.621 54.840 -0.035 0.000 0.749 497 L CB -0.552 41.517 42.059 0.016 0.000 0.893 497 L HN 0.859 nan 8.230 nan 0.000 0.432 498 Q N -0.334 119.339 119.800 -0.212 0.000 2.079 498 Q HA -0.255 4.085 4.340 -0.001 0.000 0.200 498 Q C 2.189 177.757 176.000 -0.720 0.000 0.974 498 Q CA 1.624 57.086 55.803 -0.568 0.000 0.840 498 Q CB 0.040 28.639 28.738 -0.231 0.000 0.898 498 Q HN 0.561 nan 8.270 nan 0.000 0.430 499 Q N -0.193 119.420 119.800 -0.312 0.000 2.119 499 Q HA -0.199 4.140 4.340 -0.001 0.000 0.201 499 Q C 2.149 178.055 176.000 -0.157 0.000 0.972 499 Q CA 1.416 57.102 55.803 -0.195 0.000 0.847 499 Q CB -0.012 28.666 28.738 -0.100 0.000 0.903 499 Q HN 0.479 nan 8.270 nan 0.000 0.433 500 Q N 0.025 119.744 119.800 -0.135 0.000 2.030 500 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 500 Q C 2.184 178.189 176.000 0.007 0.000 0.986 500 Q CA 1.796 57.571 55.803 -0.047 0.000 0.843 500 Q CB -0.353 28.375 28.738 -0.017 0.000 0.904 500 Q HN 0.721 nan 8.270 nan 0.000 0.420 501 H N -0.483 118.598 119.070 0.019 0.000 2.423 501 H HA -0.045 4.511 4.556 -0.001 0.000 0.297 501 H C 1.666 177.009 175.328 0.024 0.000 1.075 501 H CA 0.904 56.964 56.048 0.021 0.000 1.342 501 H CB 0.055 29.828 29.762 0.018 0.000 1.395 501 H HN 0.295 nan 8.280 nan 0.000 0.530 502 Q N 0.682 120.588 119.800 0.178 0.000 2.083 502 Q HA -0.071 4.268 4.340 -0.001 0.000 0.198 502 Q C 2.599 178.662 176.000 0.105 0.000 0.969 502 Q CA 0.951 56.873 55.803 0.197 0.000 0.838 502 Q CB 0.046 28.815 28.738 0.051 0.000 0.900 502 Q HN 0.428 nan 8.270 nan 0.000 0.436 503 R N 0.630 121.163 120.500 0.055 0.000 2.066 503 R HA -0.167 4.172 4.340 -0.001 0.000 0.232 503 R C 2.274 178.621 176.300 0.079 0.000 1.131 503 R CA 0.967 57.102 56.100 0.059 0.000 0.955 503 R CB -0.288 30.033 30.300 0.035 0.000 0.851 503 R HN 0.203 nan 8.270 nan 0.000 0.432 504 L N 0.882 122.153 121.223 0.080 0.000 1.990 504 L HA -0.181 4.159 4.340 -0.001 0.000 0.213 504 L C 2.269 179.192 176.870 0.088 0.000 1.072 504 L CA 2.398 57.287 54.840 0.081 0.000 0.755 504 L CB -0.830 41.279 42.059 0.083 0.000 0.889 504 L HN 0.279 nan 8.230 nan 0.000 0.432 505 A N -1.239 121.639 122.820 0.097 0.000 1.877 505 A HA -0.271 4.049 4.320 -0.001 0.000 0.216 505 A C 2.173 179.810 177.584 0.088 0.000 1.186 505 A CA 1.849 53.937 52.037 0.085 0.000 0.620 505 A CB -0.663 18.388 19.000 0.085 0.000 0.822 505 A HN 0.686 nan 8.150 nan 0.000 0.443 506 Q N -0.405 119.453 119.800 0.096 0.000 2.096 506 Q HA -0.133 4.206 4.340 -0.001 0.000 0.204 506 Q C 2.080 178.160 176.000 0.132 0.000 0.982 506 Q CA 1.569 57.434 55.803 0.103 0.000 0.850 506 Q CB -0.364 28.431 28.738 0.097 0.000 0.901 506 Q HN 0.685 nan 8.270 nan 0.000 0.422 507 L N 0.059 121.367 121.223 0.140 0.000 2.027 507 L HA -0.178 4.162 4.340 -0.001 0.000 0.206 507 L C 2.259 179.227 176.870 0.164 0.000 1.074 507 L CA 0.920 55.871 54.840 0.184 0.000 0.745 507 L CB -0.367 41.776 42.059 0.139 0.000 0.898 507 L HN 0.274 nan 8.230 nan 0.000 0.433 508 L N -0.617 120.674 121.223 0.114 0.000 2.141 508 L HA -0.199 4.141 4.340 -0.001 0.000 0.209 508 L C 2.484 179.402 176.870 0.078 0.000 1.094 508 L CA 0.916 55.810 54.840 0.091 0.000 0.763 508 L CB -0.418 41.683 42.059 0.070 0.000 0.908 508 L HN 0.296 nan 8.230 nan 0.000 0.437 509 L N -0.244 121.026 121.223 0.079 0.000 2.131 509 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 509 L C 2.457 179.381 176.870 0.090 0.000 1.092 509 L CA 1.229 56.100 54.840 0.052 0.000 0.759 509 L CB -0.332 41.770 42.059 0.071 0.000 0.903 509 L HN 0.260 nan 8.230 nan 0.000 0.435 510 I N -0.262 120.413 120.570 0.174 0.000 2.454 510 I HA -0.294 3.875 4.170 -0.001 0.000 0.254 510 I C 2.327 178.544 176.117 0.166 0.000 1.156 510 I CA 1.017 62.457 61.300 0.233 0.000 1.433 510 I CB -0.147 37.933 38.000 0.134 0.000 1.082 510 I HN 0.259 nan 8.210 nan 0.000 0.432 511 L N 0.372 121.667 121.223 0.120 0.000 2.131 511 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 511 L C 2.793 179.680 176.870 0.029 0.000 1.092 511 L CA 1.608 56.499 54.840 0.086 0.000 0.759 511 L CB -0.737 41.368 42.059 0.076 0.000 0.903 511 L HN 0.397 nan 8.230 nan 0.000 0.435 512 S N -1.554 114.115 115.700 -0.050 0.000 2.383 512 S HA -0.185 4.284 4.470 -0.001 0.000 0.227 512 S C 1.890 176.402 174.600 -0.146 0.000 1.026 512 S CA 0.714 58.833 58.200 -0.134 0.000 0.981 512 S CB -0.568 62.492 63.200 -0.234 0.000 0.818 512 S HN 0.458 nan 8.310 nan 0.000 0.472 513 H N 1.450 120.529 119.070 0.015 0.000 2.389 513 H HA 0.139 4.695 4.556 -0.001 0.000 0.299 513 H C 2.207 177.563 175.328 0.047 0.000 1.081 513 H CA 1.488 57.551 56.048 0.024 0.000 1.345 513 H CB -0.358 29.388 29.762 -0.028 0.000 1.393 513 H HN 0.435 nan 8.280 nan 0.000 0.520 514 I N 0.708 121.356 120.570 0.129 0.000 2.286 514 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 514 I C 2.803 178.941 176.117 0.035 0.000 1.115 514 I CA 0.963 62.304 61.300 0.068 0.000 1.392 514 I CB -0.109 37.931 38.000 0.066 0.000 1.065 514 I HN 0.058 nan 8.210 nan 0.000 0.418 515 R N 0.506 121.029 120.500 0.037 0.000 2.096 515 R HA -0.248 4.092 4.340 -0.001 0.000 0.235 515 R C 2.361 178.681 176.300 0.034 0.000 1.127 515 R CA 1.800 57.910 56.100 0.016 0.000 0.968 515 R CB -0.609 29.703 30.300 0.018 0.000 0.861 515 R HN 0.394 nan 8.270 nan 0.000 0.440 516 H N -0.250 118.809 119.070 -0.018 0.000 2.293 516 H HA -0.033 4.522 4.556 -0.001 0.000 0.300 516 H C 1.833 177.159 175.328 -0.004 0.000 1.082 516 H CA 2.594 58.638 56.048 -0.006 0.000 1.308 516 H CB -0.138 29.631 29.762 0.013 0.000 1.375 516 H HN 0.168 nan 8.280 nan 0.000 0.495 517 M N -0.756 118.831 119.600 -0.022 0.000 2.080 517 M HA -0.229 4.251 4.480 -0.001 0.000 0.260 517 M C 2.663 178.886 176.300 -0.128 0.000 1.068 517 M CA 1.915 57.163 55.300 -0.088 0.000 1.109 517 M CB -0.405 32.183 32.600 -0.021 0.000 1.342 517 M HN 0.349 nan 8.290 nan 0.000 0.405 518 S N 0.704 116.334 115.700 -0.116 0.000 2.359 518 S HA -0.178 4.292 4.470 -0.001 0.000 0.224 518 S C 1.653 176.163 174.600 -0.150 0.000 1.035 518 S CA 1.789 59.890 58.200 -0.164 0.000 1.018 518 S CB -0.370 62.721 63.200 -0.181 0.000 0.876 518 S HN 0.440 nan 8.310 nan 0.000 0.448 519 N N 1.559 120.183 118.700 -0.126 0.000 2.061 519 N HA -0.086 4.654 4.740 -0.001 0.000 0.193 519 N C 1.672 177.124 175.510 -0.097 0.000 1.030 519 N CA 1.251 54.245 53.050 -0.094 0.000 0.856 519 N CB -0.426 38.011 38.487 -0.083 0.000 1.023 519 N HN 0.365 nan 8.380 nan 0.000 0.424 520 K N 0.439 120.730 120.400 -0.181 0.000 2.057 520 K HA 0.030 4.349 4.320 -0.001 0.000 0.206 520 K C 2.095 178.673 176.600 -0.038 0.000 1.050 520 K CA 1.046 57.255 56.287 -0.130 0.000 0.935 520 K CB -1.049 31.328 32.500 -0.205 0.000 0.715 520 K HN 0.288 nan 8.250 nan 0.000 0.439 521 G N 0.845 109.607 108.800 -0.063 0.000 2.402 521 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.216 521 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.216 521 G C 1.638 176.541 174.900 0.005 0.000 1.162 521 G CA 0.915 45.997 45.100 -0.030 0.000 0.777 521 G HN 0.184 nan 8.290 nan 0.000 0.539 522 M N 0.568 120.144 119.600 -0.040 0.000 2.149 522 M HA 0.032 4.511 4.480 -0.001 0.000 0.261 522 M C 2.211 178.589 176.300 0.129 0.000 1.064 522 M CA 1.466 56.765 55.300 -0.002 0.000 1.102 522 M CB -0.385 32.227 32.600 0.020 0.000 1.369 522 M HN 0.403 nan 8.290 nan 0.000 0.408 523 E N -1.359 118.925 120.200 0.140 0.000 2.058 523 E HA -0.275 4.074 4.350 -0.001 0.000 0.194 523 E C 2.163 178.867 176.600 0.173 0.000 0.997 523 E CA 1.368 57.873 56.400 0.175 0.000 0.801 523 E CB -0.296 29.464 29.700 0.100 0.000 0.746 523 E HN 0.627 nan 8.360 nan 0.000 0.450 524 H N 0.517 119.618 119.070 0.052 0.000 2.353 524 H HA -0.096 4.459 4.556 -0.001 0.000 0.300 524 H C 2.312 177.664 175.328 0.040 0.000 1.090 524 H CA 1.291 57.364 56.048 0.041 0.000 1.327 524 H CB -0.062 29.712 29.762 0.020 0.000 1.383 524 H HN 0.190 nan 8.280 nan 0.000 0.508 525 L N -0.054 121.225 121.223 0.094 0.000 2.081 525 L HA -0.260 4.080 4.340 -0.001 0.000 0.212 525 L C 2.335 179.159 176.870 -0.077 0.000 1.080 525 L CA 1.352 56.184 54.840 -0.013 0.000 0.754 525 L CB -0.562 41.465 42.059 -0.053 0.000 0.893 525 L HN 0.293 nan 8.230 nan 0.000 0.433 526 Y N -0.443 119.878 120.300 0.034 0.000 2.516 526 Y HA -0.127 4.422 4.550 -0.001 0.000 0.291 526 Y C 2.790 178.677 175.900 -0.022 0.000 1.131 526 Y CA 0.976 59.088 58.100 0.021 0.000 1.281 526 Y CB -0.331 38.149 38.460 0.034 0.000 1.013 526 Y HN 0.242 nan 8.280 nan 0.000 0.554 527 S N -1.085 114.650 115.700 0.059 0.000 2.593 527 S HA 0.117 4.586 4.470 -0.001 0.000 0.217 527 S C 0.494 175.045 174.600 -0.080 0.000 0.966 527 S CA -0.217 57.967 58.200 -0.026 0.000 0.914 527 S CB -0.653 62.495 63.200 -0.087 0.000 0.776 527 S HN 0.181 nan 8.310 nan 0.000 0.523 528 M N 1.909 121.466 119.600 -0.072 0.000 2.108 528 M HA 0.368 4.847 4.480 -0.001 0.000 0.354 528 M C 0.955 177.250 176.300 -0.008 0.000 1.229 528 M CA -0.249 55.014 55.300 -0.061 0.000 1.081 528 M CB 1.325 33.888 32.600 -0.062 0.000 1.606 528 M HN 0.196 nan 8.290 nan 0.000 0.467 529 K N 1.828 122.225 120.400 -0.005 0.000 2.743 529 K HA 0.174 4.494 4.320 -0.001 0.000 0.219 529 K C 0.998 177.605 176.600 0.012 0.000 1.003 529 K CA 0.947 57.240 56.287 0.010 0.000 1.156 529 K CB -1.760 30.745 32.500 0.007 0.000 0.932 529 K HN 1.036 nan 8.250 nan 0.000 0.490 530 C N -0.491 118.816 119.300 0.010 0.000 2.791 530 C HA 0.616 5.076 4.460 -0.001 0.000 0.270 530 C C 2.112 177.111 174.990 0.015 0.000 1.257 530 C CA 1.198 60.222 59.018 0.010 0.000 1.699 530 C CB -0.845 26.898 27.740 0.004 0.000 1.904 530 C HN 1.011 nan 8.230 nan 0.000 0.603 531 K N -1.374 119.043 120.400 0.028 0.000 3.281 531 K HA -0.048 4.271 4.320 -0.001 0.000 0.308 531 K C 0.249 176.868 176.600 0.032 0.000 1.218 531 K CA 2.715 59.026 56.287 0.041 0.000 0.923 531 K CB -2.884 29.637 32.500 0.034 0.000 1.222 531 K HN 2.778 nan 8.250 nan 0.000 0.440 532 N N -2.519 116.187 118.700 0.010 0.000 3.270 532 N HA 0.715 5.454 4.740 -0.001 0.000 0.227 532 N C 0.246 175.738 175.510 -0.031 0.000 1.071 532 N CA 0.365 53.407 53.050 -0.013 0.000 1.073 532 N CB 0.861 39.340 38.487 -0.013 0.000 1.633 532 N HN 1.631 nan 8.380 nan 0.000 0.664 533 V N -1.227 118.653 119.914 -0.055 0.000 3.406 533 V HA 0.374 4.493 4.120 -0.001 0.000 0.266 533 V C -0.085 175.915 176.094 -0.156 0.000 1.697 533 V CA 0.481 62.737 62.300 -0.073 0.000 1.046 533 V CB 0.098 31.913 31.823 -0.013 0.000 0.879 533 V HN 0.804 nan 8.190 nan 0.000 0.399 534 V N 5.192 125.029 119.914 -0.127 0.000 2.439 534 V HA 0.372 4.491 4.120 -0.001 0.000 0.271 534 V C -1.694 174.283 176.094 -0.195 0.000 1.040 534 V CA -0.986 61.225 62.300 -0.147 0.000 1.002 534 V CB 0.281 32.020 31.823 -0.140 0.000 1.000 534 V HN 0.543 nan 8.190 nan 0.000 0.477 535 P HA 0.162 nan 4.420 nan 0.000 0.271 535 P C 0.042 177.280 177.300 -0.103 0.000 1.220 535 P CA 0.007 62.936 63.100 -0.286 0.000 0.768 535 P CB 0.917 32.336 31.700 -0.469 0.000 0.848 536 S N 2.557 118.241 115.700 -0.026 0.000 2.645 536 S HA 0.069 4.538 4.470 -0.001 0.000 0.266 536 S C 1.149 175.813 174.600 0.106 0.000 1.258 536 S CA -0.429 57.816 58.200 0.075 0.000 0.990 536 S CB 0.245 63.495 63.200 0.083 0.000 0.967 536 S HN 0.512 nan 8.310 nan 0.000 0.556 537 Y N 1.093 121.429 120.300 0.059 0.000 2.181 537 Y HA -0.172 4.377 4.550 -0.001 0.000 0.288 537 Y C 1.866 177.801 175.900 0.057 0.000 1.146 537 Y CA 2.396 60.539 58.100 0.073 0.000 1.164 537 Y CB -0.510 38.011 38.460 0.102 0.000 0.982 537 Y HN 0.736 nan 8.280 nan 0.000 0.515 538 D N 0.179 120.708 120.400 0.213 0.000 2.117 538 D HA -0.187 4.453 4.640 -0.001 0.000 0.197 538 D C 2.146 178.446 176.300 0.001 0.000 0.987 538 D CA 1.461 55.528 54.000 0.112 0.000 0.829 538 D CB -0.456 40.426 40.800 0.136 0.000 0.961 538 D HN 0.403 nan 8.370 nan 0.000 0.460 539 L N 1.121 122.342 121.223 -0.003 0.000 2.017 539 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 539 L C 2.291 179.119 176.870 -0.071 0.000 1.073 539 L CA 1.414 56.231 54.840 -0.038 0.000 0.745 539 L CB -0.669 41.360 42.059 -0.050 0.000 0.894 539 L HN -0.038 nan 8.230 nan 0.000 0.432 540 L N -1.270 119.895 121.223 -0.097 0.000 2.083 540 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 540 L C 2.476 179.270 176.870 -0.127 0.000 1.083 540 L CA 1.006 55.781 54.840 -0.109 0.000 0.752 540 L CB -0.645 41.348 42.059 -0.109 0.000 0.899 540 L HN 0.373 nan 8.230 nan 0.000 0.433 541 L N 0.468 121.568 121.223 -0.205 0.000 2.017 541 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 541 L C 2.847 179.668 176.870 -0.082 0.000 1.073 541 L CA 2.490 57.219 54.840 -0.185 0.000 0.745 541 L CB -1.027 40.883 42.059 -0.250 0.000 0.894 541 L HN 0.305 nan 8.230 nan 0.000 0.432 542 E N -0.567 119.598 120.200 -0.059 0.000 2.049 542 E HA -0.341 4.008 4.350 -0.001 0.000 0.198 542 E C 2.142 178.723 176.600 -0.031 0.000 1.007 542 E CA 2.339 58.720 56.400 -0.032 0.000 0.809 542 E CB -1.033 28.653 29.700 -0.023 0.000 0.749 542 E HN 0.663 nan 8.360 nan 0.000 0.450 543 M N -0.547 119.030 119.600 -0.039 0.000 2.279 543 M HA 0.001 4.481 4.480 -0.001 0.000 0.264 543 M C 2.490 178.780 176.300 -0.018 0.000 1.062 543 M CA 1.052 56.332 55.300 -0.032 0.000 1.099 543 M CB -0.118 32.458 32.600 -0.041 0.000 1.394 543 M HN 0.321 nan 8.290 nan 0.000 0.426 544 L N -0.619 120.594 121.223 -0.016 0.000 2.109 544 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 544 L C 0.218 177.090 176.870 0.003 0.000 1.086 544 L CA 0.373 55.217 54.840 0.007 0.000 0.760 544 L CB -0.324 41.739 42.059 0.007 0.000 0.910 544 L HN 0.107 nan 8.230 nan 0.000 0.437 545 D N 2.063 122.458 120.400 -0.008 0.000 2.356 545 D HA 0.209 4.848 4.640 -0.001 0.000 0.272 545 D C 0.726 177.023 176.300 -0.004 0.000 1.337 545 D CA 0.532 54.528 54.000 -0.006 0.000 0.970 545 D CB 0.303 41.099 40.800 -0.008 0.000 1.092 545 D HN 0.219 nan 8.370 nan 0.000 0.516 546 A N 0.000 122.820 122.820 -0.000 0.000 2.254 546 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 546 A CA 0.000 52.037 52.037 0.001 0.000 0.836 546 A CB 0.000 19.001 19.000 0.001 0.000 0.831 546 A HN 0.000 nan 8.150 nan 0.000 0.486