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_A 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 -0.274 122.572 122.820 0.044 0.000 1.940 307 A HA 0.030 4.349 4.320 -0.001 0.000 0.219 307 A C 1.831 179.421 177.584 0.011 0.000 1.176 307 A CA 2.072 54.126 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 1.298 nan 8.150 nan 0.000 0.446 308 L N -0.479 120.762 121.223 0.030 0.000 2.549 308 L HA -0.052 4.287 4.340 -0.001 0.000 0.229 308 L C 2.035 178.906 176.870 0.001 0.000 1.158 308 L CA 0.842 55.687 54.840 0.009 0.000 0.842 308 L CB -0.148 41.931 42.059 0.033 0.000 0.952 308 L HN 0.292 nan 8.230 nan 0.000 0.452 309 S N -0.696 115.005 115.700 0.002 0.000 2.535 309 S HA 0.227 4.697 4.470 -0.001 0.000 0.214 309 S C 0.871 175.462 174.600 -0.015 0.000 0.980 309 S CA -0.325 57.872 58.200 -0.005 0.000 0.907 309 S CB 0.174 63.373 63.200 -0.002 0.000 0.790 309 S HN 0.164 nan 8.310 nan 0.000 0.510 310 L N 3.033 124.245 121.223 -0.018 0.000 2.485 310 L HA 0.099 4.439 4.340 -0.001 0.000 0.275 310 L C 1.279 178.124 176.870 -0.042 0.000 1.207 310 L CA -0.196 54.627 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 0.248 nan 8.230 nan 0.000 0.485 311 T N -0.429 114.092 114.554 -0.054 0.000 2.754 311 T HA 0.325 4.675 4.350 -0.001 0.000 0.286 311 T C 1.182 175.816 174.700 -0.111 0.000 0.997 311 T CA -0.167 61.880 62.100 -0.088 0.000 0.982 311 T CB 1.379 70.189 68.868 -0.097 0.000 1.027 311 T HN 0.638 nan 8.240 nan 0.000 0.529 312 A N 0.715 123.419 122.820 -0.193 0.000 1.877 312 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 312 A C 2.059 179.569 177.584 -0.124 0.000 1.186 312 A CA 1.734 53.654 52.037 -0.194 0.000 0.620 312 A CB -1.120 17.642 19.000 -0.397 0.000 0.822 312 A HN 0.905 nan 8.150 nan 0.000 0.443 313 D N -0.498 119.811 120.400 -0.152 0.000 2.178 313 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 313 D C 2.135 178.422 176.300 -0.022 0.000 0.980 313 D CA 1.414 55.391 54.000 -0.038 0.000 0.842 313 D CB -0.328 40.460 40.800 -0.020 0.000 0.948 313 D HN 0.650 nan 8.370 nan 0.000 0.472 314 Q N -0.599 119.178 119.800 -0.039 0.000 2.187 314 Q HA -0.040 4.299 4.340 -0.001 0.000 0.199 314 Q C 2.028 178.016 176.000 -0.020 0.000 0.957 314 Q CA 0.624 56.413 55.803 -0.024 0.000 0.857 314 Q CB -0.009 28.713 28.738 -0.027 0.000 0.929 314 Q HN 0.162 nan 8.270 nan 0.000 0.453 315 M N 0.088 119.671 119.600 -0.029 0.000 2.099 315 M HA -0.119 4.361 4.480 -0.001 0.000 0.262 315 M C 1.854 178.146 176.300 -0.014 0.000 1.067 315 M CA 1.412 56.697 55.300 -0.025 0.000 1.124 315 M CB -0.154 32.427 32.600 -0.031 0.000 1.353 315 M HN -0.020 nan 8.290 nan 0.000 0.410 316 V N -0.182 119.730 119.914 -0.003 0.000 2.287 316 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 316 V C 2.331 178.431 176.094 0.011 0.000 1.053 316 V CA 2.171 64.476 62.300 0.009 0.000 1.027 316 V CB -1.281 30.559 31.823 0.028 0.000 0.646 316 V HN 0.566 nan 8.190 nan 0.000 0.447 317 S N 0.335 116.041 115.700 0.011 0.000 2.368 317 S HA -0.165 4.305 4.470 -0.001 0.000 0.225 317 S C 2.236 176.845 174.600 0.014 0.000 1.030 317 S CA 1.402 59.611 58.200 0.014 0.000 0.999 317 S CB -0.563 62.644 63.200 0.012 0.000 0.844 317 S HN 0.658 nan 8.310 nan 0.000 0.459 318 A N 1.617 124.439 122.820 0.004 0.000 1.902 318 A HA -0.015 4.305 4.320 -0.001 0.000 0.217 318 A C 2.142 179.731 177.584 0.008 0.000 1.181 318 A CA 1.185 53.222 52.037 -0.000 0.000 0.623 318 A CB -0.749 18.241 19.000 -0.016 0.000 0.818 318 A HN 0.447 nan 8.150 nan 0.000 0.443 319 L N -0.834 120.395 121.223 0.010 0.000 2.056 319 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 319 L C 2.596 179.510 176.870 0.074 0.000 1.078 319 L CA 0.969 55.833 54.840 0.040 0.000 0.749 319 L CB -0.598 41.473 42.059 0.020 0.000 0.901 319 L HN 0.367 nan 8.230 nan 0.000 0.433 320 L N -0.338 120.912 121.223 0.045 0.000 2.017 320 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 320 L C 2.218 179.126 176.870 0.063 0.000 1.073 320 L CA 1.170 56.039 54.840 0.049 0.000 0.745 320 L CB -0.613 41.467 42.059 0.035 0.000 0.894 320 L HN 0.271 nan 8.230 nan 0.000 0.432 321 D N 0.173 120.606 120.400 0.054 0.000 2.218 321 D HA -0.133 4.507 4.640 -0.001 0.000 0.204 321 D C 2.052 178.400 176.300 0.080 0.000 0.976 321 D CA 1.352 55.385 54.000 0.056 0.000 0.853 321 D CB 0.007 40.830 40.800 0.039 0.000 0.939 321 D HN 0.321 nan 8.370 nan 0.000 0.481 322 A N 0.592 123.476 122.820 0.107 0.000 2.208 322 A HA -0.052 4.268 4.320 -0.001 0.000 0.209 322 A C 0.935 178.694 177.584 0.291 0.000 1.161 322 A CA 0.147 52.286 52.037 0.169 0.000 0.782 322 A CB -0.031 19.040 19.000 0.118 0.000 0.816 322 A HN -0.070 nan 8.150 nan 0.000 0.477 323 E N 1.666 121.983 120.200 0.195 0.000 2.502 323 E HA 0.106 4.456 4.350 -0.001 0.000 0.261 323 E C -2.084 174.568 176.600 0.086 0.000 0.974 323 E CA -1.101 55.369 56.400 0.116 0.000 0.936 323 E CB 0.379 30.116 29.700 0.063 0.000 0.926 323 E HN 0.376 nan 8.360 nan 0.000 0.459 324 P HA 0.284 nan 4.420 nan 0.000 0.276 324 P C -2.393 174.881 177.300 -0.044 0.000 1.252 324 P CA -1.190 61.919 63.100 0.015 0.000 0.802 324 P CB -0.140 31.541 31.700 -0.031 0.000 1.035 325 P HA 0.374 nan 4.420 nan 0.000 0.278 325 P C -0.313 176.896 177.300 -0.152 0.000 1.258 325 P CA -0.383 62.639 63.100 -0.131 0.000 0.811 325 P CB 0.820 32.404 31.700 -0.193 0.000 1.063 326 I N 1.256 121.753 120.570 -0.121 0.000 2.371 326 I HA 0.201 4.370 4.170 -0.001 0.000 0.290 326 I C 0.640 176.648 176.117 -0.182 0.000 1.028 326 I CA -0.523 60.686 61.300 -0.152 0.000 1.345 326 I CB 0.341 38.239 38.000 -0.170 0.000 1.407 326 I HN 0.086 nan 8.210 nan 0.000 0.501 327 L N 6.099 127.225 121.223 -0.162 0.000 2.387 327 L HA 0.458 4.798 4.340 -0.001 0.000 0.266 327 L C -0.782 175.999 176.870 -0.149 0.000 1.059 327 L CA -0.846 53.947 54.840 -0.077 0.000 0.801 327 L CB 0.889 42.941 42.059 -0.012 0.000 1.223 327 L HN 0.367 nan 8.230 nan 0.000 0.456 328 Y N -0.345 119.950 120.300 -0.008 0.000 2.453 328 Y HA 0.265 4.813 4.550 -0.004 0.000 0.326 328 Y C 0.712 176.621 175.900 0.015 0.000 1.186 328 Y CA -0.080 58.015 58.100 -0.008 0.000 1.200 328 Y CB 1.824 40.268 38.460 -0.027 0.000 1.247 328 Y HN 0.489 nan 8.280 nan 0.000 0.482 329 S N 1.200 116.997 115.700 0.161 0.000 2.614 329 S HA 0.389 4.859 4.470 -0.001 0.000 0.265 329 S C -0.047 174.642 174.600 0.147 0.000 1.303 329 S CA -0.323 57.948 58.200 0.119 0.000 1.000 329 S CB 0.274 63.525 63.200 0.086 0.000 0.935 329 S HN 0.769 nan 8.310 nan 0.000 0.551 330 E N 2.474 122.751 120.200 0.127 0.000 2.694 330 E HA 0.043 4.392 4.350 -0.001 0.000 0.250 330 E C -0.383 176.345 176.600 0.214 0.000 0.963 330 E CA 0.145 56.633 56.400 0.147 0.000 0.949 330 E CB -0.387 29.381 29.700 0.113 0.000 0.911 330 E HN 0.554 nan 8.360 nan 0.000 0.500 331 Y N 2.749 123.087 120.300 0.064 0.000 2.497 331 Y HA 0.295 4.845 4.550 0.001 0.000 0.334 331 Y C 0.859 176.789 175.900 0.051 0.000 1.199 331 Y CA 0.442 58.575 58.100 0.054 0.000 1.425 331 Y CB 0.734 39.204 38.460 0.017 0.000 1.291 331 Y HN 0.880 nan 8.280 nan 0.000 0.562 332 D N 4.471 125.341 120.400 0.783 0.000 2.927 332 D HA -0.139 4.501 4.640 -0.001 0.000 0.236 332 D C -2.634 173.762 176.300 0.160 0.000 1.163 332 D CA 0.179 54.387 54.000 0.348 0.000 0.801 332 D CB -0.370 40.430 40.800 0.001 0.000 0.975 332 D HN 0.448 nan 8.370 nan 0.000 0.413 333 P HA 0.271 nan 4.420 nan 0.000 0.278 333 P C -0.309 177.021 177.300 0.050 0.000 1.258 333 P CA -0.445 62.741 63.100 0.143 0.000 0.811 333 P CB 0.591 32.454 31.700 0.272 0.000 1.063 334 T N 2.621 117.191 114.554 0.027 0.000 2.871 334 T HA 0.099 4.448 4.350 -0.001 0.000 0.296 334 T C 0.496 175.079 174.700 -0.194 0.000 0.998 334 T CA 0.246 62.318 62.100 -0.046 0.000 1.162 334 T CB -0.199 68.662 68.868 -0.013 0.000 0.947 334 T HN 0.230 nan 8.240 nan 0.000 0.536 335 R N 3.218 123.567 120.500 -0.253 0.000 2.599 335 R HA 0.436 4.776 4.340 -0.001 0.000 0.295 335 R C -2.304 173.856 176.300 -0.233 0.000 0.963 335 R CA -1.707 54.138 56.100 -0.426 0.000 0.883 335 R CB 1.260 31.292 30.300 -0.446 0.000 1.171 335 R HN 0.486 nan 8.270 nan 0.000 0.450 336 P HA 0.207 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 -0.264 62.672 63.100 -0.274 0.000 0.791 336 P CB 0.343 31.976 31.700 -0.112 0.000 0.978 337 F N -0.449 119.493 119.950 -0.013 0.000 2.380 337 F HA 0.349 4.875 4.527 -0.002 0.000 0.325 337 F C 1.445 177.234 175.800 -0.017 0.000 1.136 337 F CA -0.217 57.773 58.000 -0.016 0.000 1.171 337 F CB 0.380 39.363 39.000 -0.028 0.000 1.230 337 F HN 0.255 nan 8.300 nan 0.000 0.554 338 S N -0.121 115.701 115.700 0.204 0.000 2.747 338 S HA 0.575 5.044 4.470 -0.001 0.000 0.300 338 S C 0.884 175.534 174.600 0.084 0.000 1.121 338 S CA -0.145 58.119 58.200 0.108 0.000 0.995 338 S CB 1.176 64.419 63.200 0.071 0.000 1.113 338 S HN 0.695 nan 8.310 nan 0.000 0.547 339 E N 0.571 120.800 120.200 0.048 0.000 2.085 339 E HA -0.032 4.318 4.350 -0.001 0.000 0.194 339 E C 2.258 178.871 176.600 0.021 0.000 0.994 339 E CA 1.964 58.380 56.400 0.026 0.000 0.801 339 E CB -1.464 28.258 29.700 0.036 0.000 0.743 339 E HN 0.979 nan 8.360 nan 0.000 0.453 340 A N 1.187 124.026 122.820 0.033 0.000 1.898 340 A HA -0.046 4.274 4.320 -0.001 0.000 0.216 340 A C 2.780 180.376 177.584 0.020 0.000 1.181 340 A CA 2.698 54.752 52.037 0.027 0.000 0.620 340 A CB -0.634 18.384 19.000 0.030 0.000 0.819 340 A HN 0.840 nan 8.150 nan 0.000 0.442 341 S N -0.492 115.235 115.700 0.045 0.000 2.368 341 S HA -0.226 4.244 4.470 -0.001 0.000 0.225 341 S C 2.127 176.718 174.600 -0.015 0.000 1.030 341 S CA 1.761 60.002 58.200 0.067 0.000 0.999 341 S CB -0.582 62.719 63.200 0.167 0.000 0.844 341 S HN 0.517 nan 8.310 nan 0.000 0.459 342 M N 0.147 119.679 119.600 -0.114 0.000 2.086 342 M HA -0.056 4.423 4.480 -0.001 0.000 0.261 342 M C 2.131 178.284 176.300 -0.245 0.000 1.067 342 M CA 1.590 56.667 55.300 -0.372 0.000 1.116 342 M CB -0.280 32.047 32.600 -0.456 0.000 1.348 342 M HN 0.303 nan 8.290 nan 0.000 0.407 343 M N -0.076 119.447 119.600 -0.128 0.000 2.108 343 M HA -0.126 4.354 4.480 -0.001 0.000 0.261 343 M C 2.274 178.543 176.300 -0.052 0.000 1.066 343 M CA 1.852 57.111 55.300 -0.068 0.000 1.107 343 M CB -2.169 30.434 32.600 0.004 0.000 1.356 343 M HN 0.441 nan 8.290 nan 0.000 0.406 344 G N -0.123 108.654 108.800 -0.037 0.000 2.440 344 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.218 344 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.218 344 G C 1.726 176.609 174.900 -0.027 0.000 1.154 344 G CA 0.531 45.621 45.100 -0.016 0.000 0.767 344 G HN 0.407 nan 8.290 nan 0.000 0.552 345 L N -0.233 120.950 121.223 -0.066 0.000 2.027 345 L HA 0.043 4.383 4.340 -0.001 0.000 0.206 345 L C 2.925 179.743 176.870 -0.086 0.000 1.074 345 L CA 0.547 55.343 54.840 -0.074 0.000 0.745 345 L CB -0.352 41.623 42.059 -0.140 0.000 0.898 345 L HN 0.194 nan 8.230 nan 0.000 0.433 346 L N -1.064 120.074 121.223 -0.142 0.000 2.056 346 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 346 L C 2.606 179.469 176.870 -0.012 0.000 1.078 346 L CA 1.367 56.138 54.840 -0.115 0.000 0.749 346 L CB -0.866 41.085 42.059 -0.179 0.000 0.901 346 L HN 0.233 nan 8.230 nan 0.000 0.433 347 T N -0.533 114.017 114.554 -0.006 0.000 2.708 347 T HA -0.194 4.156 4.350 -0.001 0.000 0.266 347 T C 1.808 176.516 174.700 0.013 0.000 1.037 347 T CA 1.579 63.691 62.100 0.020 0.000 1.146 347 T CB -0.338 68.536 68.868 0.011 0.000 0.865 347 T HN 0.373 nan 8.240 nan 0.000 0.435 348 N N 0.964 119.670 118.700 0.009 0.000 2.084 348 N HA -0.124 4.616 4.740 -0.001 0.000 0.190 348 N C 2.089 177.618 175.510 0.032 0.000 1.030 348 N CA 1.199 54.260 53.050 0.018 0.000 0.849 348 N CB -0.273 38.228 38.487 0.024 0.000 1.012 348 N HN 0.237 nan 8.380 nan 0.000 0.423 349 L N 1.607 122.852 121.223 0.037 0.000 1.989 349 L HA -0.074 4.266 4.340 -0.001 0.000 0.211 349 L C 2.501 179.413 176.870 0.071 0.000 1.071 349 L CA 2.160 57.034 54.840 0.057 0.000 0.749 349 L CB -1.147 40.945 42.059 0.055 0.000 0.890 349 L HN 0.235 nan 8.230 nan 0.000 0.431 350 A N -0.870 121.998 122.820 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 1.920 54.021 52.037 0.107 0.000 0.627 350 A CB -0.937 18.172 19.000 0.182 0.000 0.818 350 A HN 0.560 nan 8.150 nan 0.000 0.445 351 D N -0.551 119.848 120.400 -0.002 0.000 2.123 351 D HA -0.133 4.506 4.640 -0.001 0.000 0.196 351 D C 2.168 178.467 176.300 -0.002 0.000 0.992 351 D CA 1.195 55.169 54.000 -0.043 0.000 0.833 351 D CB -0.307 40.469 40.800 -0.040 0.000 0.954 351 D HN 0.457 nan 8.370 nan 0.000 0.455 352 R N 0.383 120.910 120.500 0.045 0.000 2.115 352 R HA -0.006 4.334 4.340 -0.001 0.000 0.226 352 R C 2.052 178.454 176.300 0.170 0.000 1.100 352 R CA 0.677 56.832 56.100 0.092 0.000 0.980 352 R CB 0.021 30.386 30.300 0.109 0.000 0.875 352 R HN 0.320 nan 8.270 nan 0.000 0.445 353 E N 0.446 120.730 120.200 0.141 0.000 2.208 353 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 353 E C 1.724 178.412 176.600 0.146 0.000 0.988 353 E CA 0.407 56.910 56.400 0.171 0.000 0.828 353 E CB 0.049 29.814 29.700 0.109 0.000 0.763 353 E HN 0.078 nan 8.360 nan 0.000 0.478 354 L N 0.800 122.064 121.223 0.069 0.000 2.042 354 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 354 L C 2.212 179.093 176.870 0.019 0.000 1.076 354 L CA 1.383 56.237 54.840 0.022 0.000 0.749 354 L CB -0.408 41.599 42.059 -0.088 0.000 0.893 354 L HN -0.038 nan 8.230 nan 0.000 0.432 355 V N -0.617 119.282 119.914 -0.025 0.000 2.287 355 V HA -0.362 3.757 4.120 -0.001 0.000 0.248 355 V C 2.517 178.542 176.094 -0.116 0.000 1.053 355 V CA 2.091 64.325 62.300 -0.110 0.000 1.027 355 V CB -1.110 30.584 31.823 -0.216 0.000 0.646 355 V HN 0.545 nan 8.190 nan 0.000 0.447 356 H N -1.131 117.967 119.070 0.047 0.000 2.457 356 H HA -0.048 4.508 4.556 0.001 0.000 0.294 356 H C 2.194 177.588 175.328 0.109 0.000 1.064 356 H CA 1.754 57.841 56.048 0.066 0.000 1.330 356 H CB -0.055 29.736 29.762 0.049 0.000 1.395 356 H HN 0.405 nan 8.280 nan 0.000 0.541 357 M N 0.436 120.159 119.600 0.204 0.000 2.156 357 M HA -0.128 4.352 4.480 -0.001 0.000 0.264 357 M C 1.743 178.199 176.300 0.261 0.000 1.067 357 M CA 1.040 56.487 55.300 0.245 0.000 1.131 357 M CB 0.130 32.839 32.600 0.183 0.000 1.368 357 M HN 0.048 nan 8.290 nan 0.000 0.416 358 I N 1.298 121.946 120.570 0.130 0.000 2.163 358 I HA -0.326 3.844 4.170 -0.001 0.000 0.243 358 I C 1.960 178.111 176.117 0.056 0.000 1.085 358 I CA 1.492 62.833 61.300 0.068 0.000 1.347 358 I CB -2.254 35.767 38.000 0.035 0.000 1.044 358 I HN 0.364 nan 8.210 nan 0.000 0.408 359 N N 0.111 118.861 118.700 0.082 0.000 2.069 359 N HA -0.250 4.490 4.740 -0.001 0.000 0.191 359 N C 1.635 177.204 175.510 0.098 0.000 1.031 359 N CA 1.477 54.575 53.050 0.080 0.000 0.852 359 N CB -0.701 37.846 38.487 0.100 0.000 1.018 359 N HN 0.575 nan 8.380 nan 0.000 0.423 360 W N 2.000 123.283 121.300 -0.028 0.000 2.354 360 W HA -0.092 4.568 4.660 -0.000 0.000 0.315 360 W C 2.352 178.788 176.519 -0.137 0.000 1.206 360 W CA 2.394 59.702 57.345 -0.061 0.000 1.290 360 W CB -0.723 28.703 29.460 -0.057 0.000 1.152 360 W HN 0.082 nan 8.180 nan 0.000 0.489 361 A N 0.942 123.476 122.820 -0.477 0.000 1.892 361 A HA -0.297 4.022 4.320 -0.001 0.000 0.218 361 A C 1.943 179.057 177.584 -0.782 0.000 1.188 361 A CA 2.476 53.851 52.037 -1.104 0.000 0.631 361 A CB -0.967 17.455 19.000 -0.963 0.000 0.822 361 A HN 0.447 nan 8.150 nan 0.000 0.447 362 K N -0.818 119.416 120.400 -0.277 0.000 2.281 362 K HA -0.101 4.219 4.320 -0.001 0.000 0.203 362 K C 1.872 178.428 176.600 -0.072 0.000 1.046 362 K CA 1.321 57.605 56.287 -0.006 0.000 0.938 362 K CB -0.120 32.402 32.500 0.036 0.000 0.737 362 K HN 0.439 nan 8.250 nan 0.000 0.458 363 R N 0.367 120.747 120.500 -0.199 0.000 2.300 363 R HA 0.099 4.439 4.340 -0.001 0.000 0.199 363 R C -0.129 176.028 176.300 -0.239 0.000 0.920 363 R CA -0.080 55.922 56.100 -0.162 0.000 1.046 363 R CB 0.486 30.724 30.300 -0.103 0.000 0.984 363 R HN -0.088 nan 8.270 nan 0.000 0.493 364 V N 4.261 123.921 119.914 -0.423 0.000 2.446 364 V HA 0.072 4.192 4.120 -0.001 0.000 0.276 364 V C -2.069 173.937 176.094 -0.147 0.000 1.030 364 V CA -1.476 60.591 62.300 -0.387 0.000 1.033 364 V CB 0.579 32.018 31.823 -0.640 0.000 0.993 364 V HN -0.021 nan 8.190 nan 0.000 0.477 365 P HA 0.149 nan 4.420 nan 0.000 0.261 365 P C 1.020 178.324 177.300 0.007 0.000 1.183 365 P CA 1.576 64.657 63.100 -0.032 0.000 0.761 365 P CB 0.399 32.078 31.700 -0.036 0.000 0.785 366 G N 2.692 111.534 108.800 0.069 0.000 2.234 366 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.235 366 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.235 366 G C 0.848 175.863 174.900 0.193 0.000 0.997 366 G CA 0.124 45.325 45.100 0.169 0.000 0.623 366 G HN 0.478 nan 8.290 nan 0.000 0.514 367 F N 2.274 122.204 119.950 -0.033 0.000 2.102 367 F HA 0.006 4.533 4.527 0.000 0.000 0.298 367 F C 2.709 178.491 175.800 -0.029 0.000 1.105 367 F CA 2.899 60.867 58.000 -0.053 0.000 1.239 367 F CB -0.202 38.709 39.000 -0.148 0.000 0.991 367 F HN 0.475 nan 8.300 nan 0.000 0.474 368 V N -2.724 117.204 119.914 0.024 0.000 3.380 368 V HA -0.094 4.025 4.120 -0.001 0.000 0.268 368 V C 1.462 177.488 176.094 -0.113 0.000 1.168 368 V CA 1.613 63.872 62.300 -0.069 0.000 1.156 368 V CB -0.886 30.941 31.823 0.006 0.000 0.785 368 V HN 0.163 nan 8.190 nan 0.000 0.487 369 D N 0.989 121.331 120.400 -0.096 0.000 2.312 369 D HA 0.119 4.759 4.640 -0.001 0.000 0.211 369 D C 0.920 177.080 176.300 -0.233 0.000 0.964 369 D CA 0.654 54.548 54.000 -0.177 0.000 0.877 369 D CB -0.020 40.624 40.800 -0.260 0.000 0.924 369 D HN 0.464 nan 8.370 nan 0.000 0.515 370 L N 0.674 121.763 121.223 -0.223 0.000 2.456 370 L HA 0.177 4.516 4.340 -0.001 0.000 0.257 370 L C 1.263 178.010 176.870 -0.205 0.000 1.162 370 L CA -0.664 54.038 54.840 -0.230 0.000 0.808 370 L CB 0.677 42.572 42.059 -0.274 0.000 1.136 370 L HN -0.075 nan 8.230 nan 0.000 0.466 371 T N -1.736 112.724 114.554 -0.157 0.000 2.856 371 T HA 0.184 4.534 4.350 -0.001 0.000 0.306 371 T C 1.319 175.970 174.700 -0.080 0.000 1.062 371 T CA 0.114 62.158 62.100 -0.092 0.000 1.083 371 T CB 1.025 69.870 68.868 -0.039 0.000 0.984 371 T HN 0.731 nan 8.240 nan 0.000 0.542 372 R N 0.184 120.663 120.500 -0.034 0.000 2.091 372 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 372 R C 2.416 178.737 176.300 0.035 0.000 1.136 372 R CA 2.455 58.540 56.100 -0.025 0.000 0.959 372 R CB -2.289 nan 30.300 nan 0.000 0.856 372 R HN 1.005 nan 8.270 nan 0.000 0.437 373 H N 0.556 119.647 119.070 0.036 0.000 2.319 373 H HA -0.126 4.429 4.556 -0.000 0.000 0.299 373 H C 1.039 176.484 175.328 0.196 0.000 1.092 373 H CA 1.882 58.027 56.048 0.162 0.000 1.302 373 H CB 0.017 29.876 29.762 0.161 0.000 1.373 373 H HN 0.486 nan 8.280 nan 0.000 0.497 374 D N 0.408 120.845 120.400 0.062 0.000 2.178 374 D HA -0.112 4.528 4.640 -0.001 0.000 0.202 374 D C 2.398 178.741 176.300 0.071 0.000 0.974 374 D CA 0.695 54.774 54.000 0.130 0.000 0.841 374 D CB -0.212 40.606 40.800 0.029 0.000 0.953 374 D HN 0.569 nan 8.370 nan 0.000 0.478 375 Q N 0.181 119.907 119.800 -0.125 0.000 2.084 375 Q HA -0.090 4.249 4.340 -0.001 0.000 0.202 375 Q C 2.349 178.397 176.000 0.080 0.000 0.978 375 Q CA 0.859 56.506 55.803 -0.260 0.000 0.844 375 Q CB 0.086 28.564 28.738 -0.433 0.000 0.898 375 Q HN 0.162 nan 8.270 nan 0.000 0.426 376 V N 0.101 120.023 119.914 0.012 0.000 2.307 376 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 376 V C 2.117 178.267 176.094 0.094 0.000 1.045 376 V CA 2.205 64.493 62.300 -0.021 0.000 1.024 376 V CB -0.664 30.963 31.823 -0.328 0.000 0.651 376 V HN 0.420 nan 8.190 nan 0.000 0.449 377 H N 0.162 119.243 119.070 0.019 0.000 2.352 377 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 377 H C 2.012 177.378 175.328 0.063 0.000 1.097 377 H CA 1.969 58.042 56.048 0.042 0.000 1.311 377 H CB -0.244 29.495 29.762 -0.038 0.000 1.377 377 H HN 0.330 nan 8.280 nan 0.000 0.504 378 L N -0.498 120.756 121.223 0.052 0.000 2.056 378 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 378 L C 2.515 179.437 176.870 0.086 0.000 1.078 378 L CA 1.036 55.899 54.840 0.039 0.000 0.749 378 L CB -0.396 41.812 42.059 0.249 0.000 0.901 378 L HN 0.307 nan 8.230 nan 0.000 0.433 379 L N -0.663 120.664 121.223 0.175 0.000 2.056 379 L HA -0.182 4.157 4.340 -0.001 0.000 0.207 379 L C 2.578 179.588 176.870 0.232 0.000 1.078 379 L CA 1.090 56.046 54.840 0.194 0.000 0.749 379 L CB -0.472 41.699 42.059 0.187 0.000 0.901 379 L HN 0.250 nan 8.230 nan 0.000 0.433 380 E N -0.385 119.920 120.200 0.176 0.000 2.065 380 E HA -0.310 4.040 4.350 -0.001 0.000 0.201 380 E C 2.226 178.970 176.600 0.239 0.000 1.016 380 E CA 2.098 58.641 56.400 0.238 0.000 0.818 380 E CB -0.184 29.617 29.700 0.168 0.000 0.749 380 E HN 0.576 nan 8.360 nan 0.000 0.453 381 C N -0.462 118.849 119.300 0.019 0.000 2.446 381 C HA 0.057 4.517 4.460 -0.001 0.000 0.279 381 C C 2.422 177.384 174.990 -0.047 0.000 1.366 381 C CA 0.684 59.669 59.018 -0.055 0.000 1.763 381 C CB -0.506 27.108 27.740 -0.209 0.000 1.929 381 C HN 0.461 nan 8.230 nan 0.000 0.509 382 A N 0.054 122.882 122.820 0.013 0.000 2.324 382 A HA 0.123 4.442 4.320 -0.001 0.000 0.220 382 A C 1.846 179.425 177.584 -0.007 0.000 1.209 382 A CA 0.058 52.089 52.037 -0.009 0.000 0.918 382 A CB -0.589 18.436 19.000 0.042 0.000 0.959 382 A HN 0.785 nan 8.150 nan 0.000 0.507 383 W N -0.080 121.230 121.300 0.018 0.000 2.318 383 W HA -0.242 4.417 4.660 -0.001 0.000 0.313 383 W C 1.191 177.714 176.519 0.005 0.000 1.221 383 W CA 1.473 58.829 57.345 0.018 0.000 1.266 383 W CB -1.132 28.339 29.460 0.020 0.000 1.150 383 W HN 0.282 nan 8.180 nan 0.000 0.496 384 L N 1.771 122.411 121.223 -0.970 0.000 2.072 384 L HA -0.084 4.255 4.340 -0.001 0.000 0.205 384 L C 2.663 179.326 176.870 -0.344 0.000 1.079 384 L CA 2.126 56.452 54.840 -0.858 0.000 0.752 384 L CB -1.058 40.276 42.059 -1.209 0.000 0.906 384 L HN -0.007 nan 8.230 nan 0.000 0.436 385 E N -0.370 119.665 120.200 -0.275 0.000 2.070 385 E HA -0.269 4.080 4.350 -0.001 0.000 0.197 385 E C 2.245 178.799 176.600 -0.077 0.000 1.004 385 E CA 1.895 58.217 56.400 -0.131 0.000 0.805 385 E CB -0.258 29.389 29.700 -0.089 0.000 0.744 385 E HN 0.545 nan 8.360 nan 0.000 0.451 386 I N 0.911 121.440 120.570 -0.068 0.000 2.179 386 I HA -0.302 3.868 4.170 -0.001 0.000 0.242 386 I C 2.379 178.454 176.117 -0.070 0.000 1.088 386 I CA 1.027 62.278 61.300 -0.081 0.000 1.357 386 I CB -0.226 37.739 38.000 -0.058 0.000 1.051 386 I HN 0.128 nan 8.210 nan 0.000 0.409 387 L N -0.382 120.831 121.223 -0.016 0.000 2.046 387 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 387 L C 2.648 179.520 176.870 0.004 0.000 1.077 387 L CA 1.464 56.316 54.840 0.021 0.000 0.747 387 L CB -0.397 41.723 42.059 0.103 0.000 0.896 387 L HN 0.280 nan 8.230 nan 0.000 0.432 388 M N -0.776 118.810 119.600 -0.023 0.000 2.132 388 M HA -0.239 4.241 4.480 -0.001 0.000 0.263 388 M C 2.367 178.685 176.300 0.030 0.000 1.065 388 M CA 1.769 57.054 55.300 -0.024 0.000 1.122 388 M CB -0.269 32.301 32.600 -0.049 0.000 1.365 388 M HN 0.226 nan 8.290 nan 0.000 0.411 389 I N 0.146 120.761 120.570 0.075 0.000 2.315 389 I HA -0.177 3.993 4.170 -0.001 0.000 0.248 389 I C 2.241 178.552 176.117 0.323 0.000 1.117 389 I CA 1.437 62.866 61.300 0.215 0.000 1.404 389 I CB -0.407 37.700 38.000 0.178 0.000 1.071 389 I HN 0.298 nan 8.210 nan 0.000 0.419 390 G N 1.139 110.070 108.800 0.219 0.000 2.476 390 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.218 390 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.218 390 G C 1.576 176.539 174.900 0.105 0.000 1.164 390 G CA 1.099 46.331 45.100 0.218 0.000 0.768 390 G HN 0.421 nan 8.290 nan 0.000 0.560 391 L N 0.668 121.897 121.223 0.011 0.000 2.046 391 L HA 0.011 4.351 4.340 -0.001 0.000 0.208 391 L C 2.862 179.659 176.870 -0.122 0.000 1.077 391 L CA 1.480 56.242 54.840 -0.130 0.000 0.747 391 L CB -0.492 41.420 42.059 -0.244 0.000 0.896 391 L HN 0.076 nan 8.230 nan 0.000 0.432 392 V N -0.769 119.143 119.914 -0.005 0.000 2.427 392 V HA -0.286 3.833 4.120 -0.001 0.000 0.248 392 V C 2.167 178.346 176.094 0.142 0.000 1.051 392 V CA 1.971 64.303 62.300 0.053 0.000 1.048 392 V CB -0.857 31.057 31.823 0.152 0.000 0.666 392 V HN 0.747 nan 8.190 nan 0.000 0.456 393 W N 1.409 122.679 121.300 -0.048 0.000 2.354 393 W HA -0.197 4.462 4.660 -0.000 0.000 0.315 393 W C 2.561 178.931 176.519 -0.248 0.000 1.206 393 W CA 1.693 58.877 57.345 -0.268 0.000 1.290 393 W CB -0.262 28.718 29.460 -0.802 0.000 1.152 393 W HN 0.170 nan 8.180 nan 0.000 0.489 394 R N 0.160 120.527 120.500 -0.222 0.000 2.127 394 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 394 R C 2.169 178.334 176.300 -0.225 0.000 1.134 394 R CA 1.823 57.754 56.100 -0.283 0.000 0.975 394 R CB -0.671 29.526 30.300 -0.172 0.000 0.865 394 R HN 0.055 nan 8.270 nan 0.000 0.447 395 S N 0.566 116.155 115.700 -0.185 0.000 2.558 395 S HA 0.076 4.546 4.470 -0.001 0.000 0.217 395 S C 1.657 176.213 174.600 -0.073 0.000 0.975 395 S CA 0.205 58.340 58.200 -0.109 0.000 0.912 395 S CB 0.094 63.176 63.200 -0.197 0.000 0.776 395 S HN 0.219 nan 8.310 nan 0.000 0.526 396 M N 1.678 121.171 119.600 -0.178 0.000 2.089 396 M HA -0.197 4.282 4.480 -0.001 0.000 0.257 396 M C 1.560 177.743 176.300 -0.195 0.000 1.071 396 M CA 1.572 56.759 55.300 -0.188 0.000 1.096 396 M CB -0.386 32.029 32.600 -0.308 0.000 1.330 396 M HN 0.372 nan 8.290 nan 0.000 0.403 397 E N -0.677 119.354 120.200 -0.281 0.000 2.349 397 E HA 0.043 4.393 4.350 -0.001 0.000 0.201 397 E C -0.514 175.735 176.600 -0.584 0.000 1.087 397 E CA 0.024 56.197 56.400 -0.379 0.000 1.128 397 E CB -0.201 29.251 29.700 -0.412 0.000 1.188 397 E HN 0.560 nan 8.360 nan 0.000 0.445 398 H N 1.221 120.216 119.070 -0.125 0.000 2.380 398 H HA 0.258 4.813 4.556 -0.002 0.000 0.231 398 H C -2.577 172.708 175.328 -0.071 0.000 1.415 398 H CA -2.057 53.938 56.048 -0.089 0.000 1.433 398 H CB 0.734 30.442 29.762 -0.091 0.000 1.544 398 H HN 0.140 nan 8.280 nan 0.000 0.503 399 P HA -0.008 nan 4.420 nan 0.000 0.262 399 P C 1.224 178.542 177.300 0.029 0.000 1.182 399 P CA 1.286 64.383 63.100 -0.005 0.000 0.761 399 P CB 0.613 32.299 31.700 -0.023 0.000 0.795 400 G N 1.707 110.526 108.800 0.033 0.000 2.179 400 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.260 400 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.260 400 G C 0.012 174.987 174.900 0.125 0.000 0.977 400 G CA 0.114 45.258 45.100 0.072 0.000 0.641 400 G HN 0.568 nan 8.290 nan 0.000 0.533 401 K N -0.803 119.651 120.400 0.090 0.000 2.482 401 K HA 0.775 5.095 4.320 -0.001 0.000 0.257 401 K C -0.710 175.865 176.600 -0.042 0.000 0.969 401 K CA -0.947 55.405 56.287 0.108 0.000 0.842 401 K CB 2.094 34.652 32.500 0.096 0.000 1.359 401 K HN 0.064 nan 8.250 nan 0.000 0.441 402 L N 2.581 123.755 121.223 -0.083 0.000 2.325 402 L HA 0.423 4.763 4.340 -0.001 0.000 0.281 402 L C -0.637 176.025 176.870 -0.346 0.000 1.004 402 L CA -0.727 53.872 54.840 -0.403 0.000 0.823 402 L CB 1.481 43.034 42.059 -0.843 0.000 1.236 402 L HN 0.442 nan 8.230 nan 0.000 0.415 403 L N 3.441 124.430 121.223 -0.389 0.000 2.389 403 L HA 0.209 4.549 4.340 -0.001 0.000 0.265 403 L C 0.549 177.258 176.870 -0.268 0.000 1.167 403 L CA -0.074 54.587 54.840 -0.298 0.000 1.045 403 L CB -0.028 41.809 42.059 -0.370 0.000 1.351 403 L HN 0.560 nan 8.230 nan 0.000 0.419 404 F N 2.484 122.367 119.950 -0.113 0.000 2.216 404 F HA 0.023 4.549 4.527 -0.001 0.000 0.300 404 F C 1.429 177.167 175.800 -0.104 0.000 1.085 404 F CA 0.958 58.904 58.000 -0.090 0.000 1.326 404 F CB -0.102 38.860 39.000 -0.063 0.000 1.027 404 F HN 0.505 nan 8.300 nan 0.000 0.497 405 A N -1.640 121.211 122.820 0.052 0.000 2.612 405 A HA 0.517 4.836 4.320 -0.001 0.000 0.293 405 A C -2.145 175.352 177.584 -0.144 0.000 1.075 405 A CA -1.090 50.895 52.037 -0.088 0.000 0.680 405 A CB 0.433 19.407 19.000 -0.045 0.000 1.279 405 A HN -0.179 nan 8.150 nan 0.000 0.411 406 P HA -0.106 nan 4.420 nan 0.000 0.221 406 P C 0.667 177.932 177.300 -0.057 0.000 1.145 406 P CA 1.655 64.631 63.100 -0.206 0.000 0.795 406 P CB 0.098 31.608 31.700 -0.318 0.000 0.775 407 N N -1.112 117.595 118.700 0.011 0.000 2.235 407 N HA 0.081 4.820 4.740 -0.001 0.000 0.209 407 N C -0.153 175.396 175.510 0.064 0.000 1.122 407 N CA 0.007 53.090 53.050 0.054 0.000 0.845 407 N CB -0.083 38.448 38.487 0.073 0.000 1.004 407 N HN 0.080 nan 8.380 nan 0.000 0.499 408 L N 1.055 122.313 121.223 0.058 0.000 2.470 408 L HA 0.443 4.782 4.340 -0.001 0.000 0.256 408 L C -1.577 175.375 176.870 0.138 0.000 1.357 408 L CA -0.683 54.224 54.840 0.112 0.000 0.902 408 L CB 1.035 43.154 42.059 0.100 0.000 1.121 408 L HN 0.047 nan 8.230 nan 0.000 0.507 409 L N 3.601 124.880 121.223 0.095 0.000 2.262 409 L HA 0.614 4.954 4.340 -0.001 0.000 0.288 409 L C -1.295 175.668 176.870 0.155 0.000 1.035 409 L CA 0.003 54.880 54.840 0.062 0.000 0.820 409 L CB 0.915 42.941 42.059 -0.055 0.000 1.204 409 L HN 0.347 nan 8.230 nan 0.000 0.424 410 L N 4.218 125.600 121.223 0.265 0.000 2.346 410 L HA 0.530 4.870 4.340 -0.001 0.000 0.276 410 L C -0.539 176.558 176.870 0.379 0.000 1.006 410 L CA -1.022 54.012 54.840 0.322 0.000 0.817 410 L CB 1.876 44.184 42.059 0.415 0.000 1.272 410 L HN 0.616 nan 8.230 nan 0.000 0.421 411 D N 0.648 121.182 120.400 0.224 0.000 2.432 411 D HA 0.155 4.795 4.640 -0.001 0.000 0.258 411 D C 0.901 177.157 176.300 -0.073 0.000 1.146 411 D CA -0.867 53.244 54.000 0.186 0.000 1.015 411 D CB 0.718 41.575 40.800 0.096 0.000 1.107 411 D HN 0.532 nan 8.370 nan 0.000 0.529 412 R N 0.022 120.431 120.500 -0.153 0.000 2.357 412 R HA -0.025 4.315 4.340 -0.001 0.000 0.202 412 R C 0.194 176.234 176.300 -0.433 0.000 1.047 412 R CA 0.756 56.486 56.100 -0.618 0.000 1.034 412 R CB -0.317 29.871 30.300 -0.186 0.000 0.875 412 R HN 0.337 nan 8.270 nan 0.000 0.473 413 N N 0.287 118.853 118.700 -0.224 0.000 2.463 413 N HA -0.018 4.722 4.740 -0.001 0.000 0.183 413 N C 1.170 176.624 175.510 -0.094 0.000 1.064 413 N CA 0.295 53.263 53.050 -0.138 0.000 0.879 413 N CB 0.165 38.611 38.487 -0.068 0.000 1.148 413 N HN 0.321 nan 8.380 nan 0.000 0.451 414 Q N 0.929 120.695 119.800 -0.056 0.000 1.927 414 Q HA -0.063 4.276 4.340 -0.001 0.000 0.210 414 Q C 0.991 177.047 176.000 0.093 0.000 1.001 414 Q CA 1.233 57.061 55.803 0.042 0.000 0.862 414 Q CB -0.751 28.053 28.738 0.110 0.000 0.934 414 Q HN 0.210 nan 8.270 nan 0.000 0.420 415 G N 0.850 109.682 108.800 0.054 0.000 2.414 415 G HA2 0.287 4.246 3.960 -0.001 0.000 0.236 415 G HA3 0.287 4.246 3.960 -0.001 0.000 0.236 415 G C -0.222 174.665 174.900 -0.021 0.000 1.293 415 G CA 0.279 45.389 45.100 0.016 0.000 0.869 415 G HN 0.330 nan 8.290 nan 0.000 0.556 419 E N 1.469 121.675 120.200 0.010 0.000 2.268 419 E HA -0.088 4.261 4.350 -0.001 0.000 0.195 419 E C 1.675 178.281 176.600 0.011 0.000 0.995 419 E CA 1.552 57.955 56.400 0.006 0.000 0.836 419 E CB -0.032 29.675 29.700 0.013 0.000 0.763 419 E HN 1.008 nan 8.360 nan 0.000 0.491 420 G N 1.217 110.029 108.800 0.019 0.000 2.422 420 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.218 420 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.218 420 G C 1.628 176.513 174.900 -0.025 0.000 1.140 420 G CA 0.678 45.789 45.100 0.019 0.000 0.775 420 G HN 0.104 nan 8.290 nan 0.000 0.545 421 M N 0.677 120.230 119.600 -0.078 0.000 2.200 421 M HA -0.001 4.478 4.480 -0.001 0.000 0.265 421 M C 2.806 179.113 176.300 0.011 0.000 1.066 421 M CA 0.929 56.164 55.300 -0.108 0.000 1.127 421 M CB -0.874 31.618 32.600 -0.181 0.000 1.379 421 M HN 0.220 nan 8.290 nan 0.000 0.420 422 V N 0.357 120.274 119.914 0.005 0.000 2.626 422 V HA -0.210 3.909 4.120 -0.001 0.000 0.252 422 V C 1.818 177.967 176.094 0.093 0.000 1.067 422 V CA 1.833 64.154 62.300 0.036 0.000 1.081 422 V CB -0.497 31.308 31.823 -0.029 0.000 0.686 422 V HN 0.482 nan 8.190 nan 0.000 0.468 423 E N 0.523 120.760 120.200 0.060 0.000 2.051 423 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 423 E C 2.171 178.818 176.600 0.078 0.000 0.991 423 E CA 1.994 58.433 56.400 0.065 0.000 0.799 423 E CB -0.321 29.409 29.700 0.050 0.000 0.748 423 E HN 0.682 nan 8.360 nan 0.000 0.449 424 I N 0.468 121.077 120.570 0.065 0.000 2.226 424 I HA -0.255 3.915 4.170 -0.001 0.000 0.245 424 I C 2.315 178.480 176.117 0.081 0.000 1.100 424 I CA 0.934 62.263 61.300 0.047 0.000 1.374 424 I CB -0.255 37.752 38.000 0.012 0.000 1.057 424 I HN 0.041 nan 8.210 nan 0.000 0.413 425 F N 2.139 122.089 119.950 -0.001 0.000 2.095 425 F HA -0.305 4.221 4.527 -0.001 0.000 0.298 425 F C 2.213 178.013 175.800 -0.000 0.000 1.104 425 F CA 1.991 60.004 58.000 0.021 0.000 1.232 425 F CB -0.315 38.706 39.000 0.034 0.000 0.987 425 F HN 0.096 nan 8.300 nan 0.000 0.475 426 D N -0.134 120.424 120.400 0.263 0.000 2.149 426 D HA -0.222 4.418 4.640 -0.001 0.000 0.198 426 D C 2.360 178.677 176.300 0.029 0.000 0.990 426 D CA 1.598 55.685 54.000 0.144 0.000 0.839 426 D CB -0.350 40.514 40.800 0.107 0.000 0.948 426 D HN 0.358 nan 8.370 nan 0.000 0.460 427 M N -0.296 119.313 119.600 0.015 0.000 2.200 427 M HA -0.065 4.415 4.480 -0.001 0.000 0.265 427 M C 2.223 178.470 176.300 -0.088 0.000 1.066 427 M CA 0.784 56.069 55.300 -0.024 0.000 1.127 427 M CB -0.066 32.547 32.600 0.022 0.000 1.379 427 M HN -0.001 nan 8.290 nan 0.000 0.420 428 L N -0.019 121.127 121.223 -0.127 0.000 2.017 428 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 428 L C 2.351 179.084 176.870 -0.229 0.000 1.073 428 L CA 1.113 55.831 54.840 -0.204 0.000 0.745 428 L CB -0.640 41.235 42.059 -0.305 0.000 0.894 428 L HN 0.302 nan 8.230 nan 0.000 0.432 429 L N -0.396 120.687 121.223 -0.235 0.000 2.012 429 L HA -0.266 4.073 4.340 -0.001 0.000 0.210 429 L C 2.890 179.684 176.870 -0.127 0.000 1.073 429 L CA 1.375 56.114 54.840 -0.168 0.000 0.748 429 L CB -0.739 41.276 42.059 -0.074 0.000 0.891 429 L HN 0.286 nan 8.230 nan 0.000 0.431 430 A N -0.412 122.338 122.820 -0.116 0.000 1.877 430 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 430 A C 2.344 179.814 177.584 -0.190 0.000 1.186 430 A CA 2.424 54.384 52.037 -0.129 0.000 0.620 430 A CB -1.028 17.898 19.000 -0.124 0.000 0.822 430 A HN 0.427 nan 8.150 nan 0.000 0.443 431 T N -0.460 113.955 114.554 -0.231 0.000 2.720 431 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 431 T C 2.240 176.709 174.700 -0.384 0.000 1.037 431 T CA 1.772 63.657 62.100 -0.358 0.000 1.144 431 T CB -0.435 68.245 68.868 -0.314 0.000 0.864 431 T HN 0.502 nan 8.240 nan 0.000 0.444 432 S N 0.656 116.232 115.700 -0.207 0.000 2.368 432 S HA -0.124 4.346 4.470 -0.001 0.000 0.225 432 S C 2.359 176.924 174.600 -0.060 0.000 1.030 432 S CA 1.521 59.669 58.200 -0.086 0.000 0.999 432 S CB -0.496 62.647 63.200 -0.095 0.000 0.844 432 S HN 0.476 nan 8.310 nan 0.000 0.459 433 S N 1.096 116.740 115.700 -0.093 0.000 2.368 433 S HA -0.083 4.386 4.470 -0.001 0.000 0.225 433 S C 1.874 176.441 174.600 -0.054 0.000 1.030 433 S CA 1.419 59.580 58.200 -0.065 0.000 0.999 433 S CB -0.434 62.724 63.200 -0.069 0.000 0.844 433 S HN 0.550 nan 8.310 nan 0.000 0.459 434 R N 0.893 121.323 120.500 -0.117 0.000 2.083 434 R HA -0.062 4.278 4.340 -0.001 0.000 0.237 434 R C 1.739 178.058 176.300 0.032 0.000 1.137 434 R CA 1.566 57.603 56.100 -0.106 0.000 0.951 434 R CB -0.691 29.468 30.300 -0.236 0.000 0.851 434 R HN 0.293 nan 8.270 nan 0.000 0.434 435 F N 0.700 120.654 119.950 0.006 0.000 2.171 435 F HA -0.023 4.504 4.527 -0.001 0.000 0.300 435 F C 2.450 178.254 175.800 0.008 0.000 1.090 435 F CA 1.349 59.372 58.000 0.039 0.000 1.293 435 F CB -0.814 38.234 39.000 0.080 0.000 1.013 435 F HN 0.101 nan 8.300 nan 0.000 0.486 436 R N -0.289 120.304 120.500 0.155 0.000 2.083 436 R HA -0.197 4.143 4.340 -0.001 0.000 0.237 436 R C 2.195 178.517 176.300 0.038 0.000 1.137 436 R CA 1.647 57.771 56.100 0.040 0.000 0.951 436 R CB -0.134 30.156 30.300 -0.017 0.000 0.851 436 R HN 0.089 nan 8.270 nan 0.000 0.434 437 M N -0.080 119.543 119.600 0.039 0.000 2.117 437 M HA -0.166 4.314 4.480 -0.001 0.000 0.262 437 M C 2.146 178.474 176.300 0.047 0.000 1.065 437 M CA 1.652 56.968 55.300 0.026 0.000 1.114 437 M CB -0.670 31.937 32.600 0.012 0.000 1.361 437 M HN 0.259 nan 8.290 nan 0.000 0.408 438 M N -0.568 119.086 119.600 0.091 0.000 2.619 438 M HA -0.050 4.430 4.480 -0.001 0.000 0.251 438 M C 0.290 176.642 176.300 0.086 0.000 1.106 438 M CA 0.202 55.563 55.300 0.102 0.000 1.086 438 M CB -0.619 32.082 32.600 0.168 0.000 1.465 438 M HN 0.340 nan 8.290 nan 0.000 0.506 439 N N 1.572 120.317 118.700 0.075 0.000 2.740 439 N HA -0.169 4.571 4.740 -0.001 0.000 0.248 439 N C -0.675 174.881 175.510 0.076 0.000 1.062 439 N CA 0.110 53.191 53.050 0.051 0.000 0.704 439 N CB -1.245 37.259 38.487 0.029 0.000 0.968 439 N HN 0.305 nan 8.380 nan 0.000 0.547 440 L N 0.423 121.714 121.223 0.112 0.000 2.559 440 L HA 0.067 4.406 4.340 -0.001 0.000 0.282 440 L C 0.399 177.388 176.870 0.198 0.000 1.232 440 L CA 0.926 55.832 54.840 0.110 0.000 0.885 440 L CB 0.459 42.520 42.059 0.005 0.000 1.131 440 L HN 0.205 nan 8.230 nan 0.000 0.498 441 Q N 3.540 123.420 119.800 0.134 0.000 2.222 441 Q HA 0.303 4.643 4.340 -0.001 0.000 0.252 441 Q C 1.035 177.074 176.000 0.066 0.000 0.926 441 Q CA 0.289 56.184 55.803 0.154 0.000 0.899 441 Q CB 1.431 30.211 28.738 0.071 0.000 1.250 441 Q HN 0.896 nan 8.270 nan 0.000 0.441 442 G N 1.804 110.671 108.800 0.112 0.000 2.469 442 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.219 442 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.219 442 G C 0.960 175.776 174.900 -0.141 0.000 1.150 442 G CA 0.956 45.941 45.100 -0.192 0.000 0.763 442 G HN 0.570 nan 8.290 nan 0.000 0.561 443 E N 0.498 120.674 120.200 -0.041 0.000 2.153 443 E HA -0.038 4.312 4.350 -0.001 0.000 0.194 443 E C 2.429 178.995 176.600 -0.056 0.000 0.988 443 E CA 1.165 57.546 56.400 -0.032 0.000 0.811 443 E CB -0.083 29.618 29.700 0.003 0.000 0.746 443 E HN 0.634 nan 8.360 nan 0.000 0.466 444 E N -0.443 119.719 120.200 -0.063 0.000 2.112 444 E HA -0.112 4.238 4.350 -0.001 0.000 0.190 444 E C 1.737 178.253 176.600 -0.140 0.000 0.979 444 E CA 0.511 56.867 56.400 -0.073 0.000 0.814 444 E CB -0.169 29.504 29.700 -0.045 0.000 0.762 444 E HN 0.250 nan 8.360 nan 0.000 0.460 445 F N 2.181 121.886 119.950 -0.408 0.000 2.095 445 F HA -0.254 4.274 4.527 0.002 0.000 0.298 445 F C 2.221 177.787 175.800 -0.389 0.000 1.104 445 F CA 1.707 59.370 58.000 -0.561 0.000 1.232 445 F CB -0.478 37.830 39.000 -1.154 0.000 0.987 445 F HN -0.092 nan 8.300 nan 0.000 0.475 446 V N -1.400 118.221 119.914 -0.488 0.000 2.407 446 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 446 V C 2.406 178.343 176.094 -0.262 0.000 1.055 446 V CA 1.709 63.748 62.300 -0.436 0.000 1.049 446 V CB -1.999 29.735 31.823 -0.149 0.000 0.662 446 V HN 0.565 nan 8.190 nan 0.000 0.455 447 C N 0.283 119.473 119.300 -0.184 0.000 2.432 447 C HA -0.023 4.437 4.460 -0.001 0.000 0.277 447 C C 2.776 177.693 174.990 -0.122 0.000 1.249 447 C CA 1.346 60.298 59.018 -0.109 0.000 1.725 447 C CB -1.254 26.447 27.740 -0.065 0.000 2.028 447 C HN 0.607 nan 8.230 nan 0.000 0.477 448 L N 0.585 121.700 121.223 -0.180 0.000 2.056 448 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 448 L C 2.645 179.419 176.870 -0.161 0.000 1.078 448 L CA 1.570 56.329 54.840 -0.135 0.000 0.749 448 L CB -0.650 41.337 42.059 -0.120 0.000 0.901 448 L HN 0.386 nan 8.230 nan 0.000 0.433 449 K N -0.240 119.955 120.400 -0.341 0.000 2.057 449 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 449 K C 2.222 178.842 176.600 0.034 0.000 1.049 449 K CA 1.560 57.671 56.287 -0.292 0.000 0.931 449 K CB 0.072 32.163 32.500 -0.680 0.000 0.714 449 K HN 0.120 nan 8.250 nan 0.000 0.440 450 S N 0.853 116.598 115.700 0.075 0.000 2.383 450 S HA -0.056 4.413 4.470 -0.001 0.000 0.227 450 S C 1.814 176.428 174.600 0.024 0.000 1.026 450 S CA 1.013 59.271 58.200 0.096 0.000 0.981 450 S CB -0.167 63.037 63.200 0.006 0.000 0.818 450 S HN 0.266 nan 8.310 nan 0.000 0.472 451 I N 1.367 121.938 120.570 0.001 0.000 2.226 451 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 451 I C 1.999 178.130 176.117 0.022 0.000 1.100 451 I CA 1.211 62.515 61.300 0.007 0.000 1.374 451 I CB -0.360 37.645 38.000 0.009 0.000 1.057 451 I HN 0.265 nan 8.210 nan 0.000 0.413 452 I N 0.139 120.725 120.570 0.026 0.000 2.208 452 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 452 I C 2.535 178.679 176.117 0.045 0.000 1.097 452 I CA 1.230 62.550 61.300 0.033 0.000 1.363 452 I CB -0.284 37.728 38.000 0.019 0.000 1.051 452 I HN 0.265 nan 8.210 nan 0.000 0.413 453 L N 0.754 122.026 121.223 0.082 0.000 2.017 453 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 453 L C 2.221 179.127 176.870 0.060 0.000 1.073 453 L CA 1.933 56.823 54.840 0.083 0.000 0.745 453 L CB -0.399 41.690 42.059 0.050 0.000 0.894 453 L HN 0.122 nan 8.230 nan 0.000 0.432 454 L N -0.617 120.628 121.223 0.036 0.000 2.179 454 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 454 L C 2.389 179.230 176.870 -0.048 0.000 1.096 454 L CA 1.270 56.125 54.840 0.025 0.000 0.779 454 L CB -0.679 41.379 42.059 -0.002 0.000 0.922 454 L HN 0.483 nan 8.230 nan 0.000 0.443 455 N N -0.438 118.239 118.700 -0.039 0.000 2.290 455 N HA -0.113 4.626 4.740 -0.001 0.000 0.179 455 N C 1.826 177.299 175.510 -0.062 0.000 1.016 455 N CA 0.909 53.920 53.050 -0.065 0.000 0.871 455 N CB 0.292 38.801 38.487 0.036 0.000 0.987 455 N HN 0.136 nan 8.380 nan 0.000 0.431 456 S N -0.445 115.243 115.700 -0.021 0.000 2.382 456 S HA -0.054 4.415 4.470 -0.001 0.000 0.228 456 S C 1.580 176.146 174.600 -0.056 0.000 1.027 456 S CA 1.328 59.526 58.200 -0.002 0.000 0.991 456 S CB -0.216 62.975 63.200 -0.014 0.000 0.823 456 S HN 0.579 nan 8.310 nan 0.000 0.469 457 G N -0.150 108.546 108.800 -0.174 0.000 3.277 457 G HA2 0.195 4.154 3.960 -0.001 0.000 0.243 457 G HA3 0.195 4.154 3.960 -0.001 0.000 0.243 457 G C 1.025 175.666 174.900 -0.431 0.000 1.107 457 G CA -0.011 44.901 45.100 -0.314 0.000 0.771 457 G HN 0.348 nan 8.290 nan 0.000 0.544 458 V N 0.145 119.761 119.914 -0.496 0.000 2.453 458 V HA -0.071 4.049 4.120 -0.001 0.000 0.247 458 V C 2.108 177.880 176.094 -0.537 0.000 1.048 458 V CA 1.342 63.209 62.300 -0.722 0.000 1.049 458 V CB -0.459 31.023 31.823 -0.570 0.000 0.672 458 V HN 0.521 nan 8.190 nan 0.000 0.457 459 Y N 1.041 121.288 120.300 -0.089 0.000 2.616 459 Y HA 0.011 4.561 4.550 -0.001 0.000 0.296 459 Y C 1.853 177.759 175.900 0.009 0.000 1.154 459 Y CA 0.952 59.062 58.100 0.018 0.000 1.325 459 Y CB -0.390 38.092 38.460 0.037 0.000 1.007 459 Y HN 0.488 nan 8.280 nan 0.000 0.542 460 T N -4.346 110.235 114.554 0.046 0.000 3.308 460 T HA 0.197 4.547 4.350 -0.001 0.000 0.270 460 T C 0.665 175.328 174.700 -0.061 0.000 0.992 460 T CA -0.273 61.873 62.100 0.078 0.000 0.931 460 T CB -0.910 68.061 68.868 0.171 0.000 1.142 460 T HN -0.004 nan 8.240 nan 0.000 0.525 461 F N 2.117 122.080 119.950 0.021 0.000 2.149 461 F HA 0.378 4.905 4.527 -0.001 0.000 0.294 461 F C 2.198 177.973 175.800 -0.042 0.000 1.095 461 F CA -0.225 57.726 58.000 -0.082 0.000 1.276 461 F CB -0.965 38.022 39.000 -0.022 0.000 1.023 461 F HN 0.364 nan 8.300 nan 0.000 0.480 462 L N 0.266 121.621 121.223 0.220 0.000 4.266 462 L HA 0.164 4.503 4.340 -0.001 0.000 0.561 462 L C 0.487 177.410 176.870 0.089 0.000 0.996 462 L CA 0.975 55.894 54.840 0.132 0.000 0.786 462 L CB -2.297 39.823 42.059 0.101 0.000 0.591 462 L HN 0.845 nan 8.230 nan 0.000 0.996 463 S N 0.118 115.859 115.700 0.069 0.000 6.262 463 S HA 0.730 5.200 4.470 -0.001 0.000 0.149 463 S C 1.592 176.213 174.600 0.035 0.000 1.426 463 S CA 1.641 59.885 58.200 0.073 0.000 0.943 463 S CB -0.708 62.541 63.200 0.082 0.000 1.595 463 S HN 3.029 nan 8.310 nan 0.000 0.527 464 S N -0.164 115.555 115.700 0.031 0.000 4.150 464 S HA -0.276 4.194 4.470 -0.001 0.000 0.551 464 S C 1.358 175.960 174.600 0.003 0.000 1.874 464 S CA 2.547 60.756 58.200 0.015 0.000 4.241 464 S CB -2.716 60.489 63.200 0.008 0.000 0.292 464 S HN 2.774 nan 8.310 nan 0.000 0.469 465 T N 2.203 116.752 114.554 -0.008 0.000 2.540 465 T HA -0.073 4.277 4.350 -0.001 0.000 0.212 465 T C 1.225 175.912 174.700 -0.023 0.000 1.008 465 T CA 0.987 63.076 62.100 -0.020 0.000 1.178 465 T CB -0.241 68.609 68.868 -0.031 0.000 1.005 465 T HN 1.736 nan 8.240 nan 0.000 0.432 466 L N 4.696 125.906 121.223 -0.022 0.000 2.081 466 L HA -0.059 4.281 4.340 -0.001 0.000 0.212 466 L C 2.524 179.371 176.870 -0.039 0.000 1.080 466 L CA 2.669 57.495 54.840 -0.023 0.000 0.754 466 L CB -0.856 41.191 42.059 -0.021 0.000 0.893 466 L HN 0.875 nan 8.230 nan 0.000 0.433 467 K N -1.127 119.242 120.400 -0.052 0.000 2.057 467 K HA -0.190 4.130 4.320 -0.001 0.000 0.207 467 K C 2.354 178.891 176.600 -0.106 0.000 1.049 467 K CA 1.451 57.692 56.287 -0.075 0.000 0.931 467 K CB -0.308 32.146 32.500 -0.077 0.000 0.714 467 K HN 0.465 nan 8.250 nan 0.000 0.440 468 S N 0.619 116.260 115.700 -0.099 0.000 2.382 468 S HA -0.100 4.370 4.470 -0.001 0.000 0.228 468 S C 1.899 176.428 174.600 -0.119 0.000 1.027 468 S CA 1.065 59.182 58.200 -0.138 0.000 0.991 468 S CB -0.206 62.953 63.200 -0.068 0.000 0.823 468 S HN 0.328 nan 8.310 nan 0.000 0.469 469 L N 0.912 122.106 121.223 -0.049 0.000 2.056 469 L HA -0.081 4.259 4.340 -0.001 0.000 0.207 469 L C 2.713 179.575 176.870 -0.014 0.000 1.078 469 L CA 1.518 56.354 54.840 -0.007 0.000 0.749 469 L CB -0.586 41.479 42.059 0.010 0.000 0.901 469 L HN 0.382 nan 8.230 nan 0.000 0.433 470 E N -0.168 120.008 120.200 -0.039 0.000 2.038 470 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 470 E C 2.130 178.704 176.600 -0.043 0.000 1.000 470 E CA 1.234 57.614 56.400 -0.033 0.000 0.803 470 E CB -0.067 29.599 29.700 -0.056 0.000 0.750 470 E HN 0.423 nan 8.360 nan 0.000 0.448 471 E N 1.022 121.141 120.200 -0.135 0.000 2.070 471 E HA -0.216 4.134 4.350 -0.001 0.000 0.197 471 E C 1.992 178.504 176.600 -0.148 0.000 1.004 471 E CA 1.144 57.418 56.400 -0.211 0.000 0.805 471 E CB -0.181 29.241 29.700 -0.463 0.000 0.744 471 E HN 0.260 nan 8.360 nan 0.000 0.451 472 K N 0.552 120.874 120.400 -0.129 0.000 2.057 472 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 472 K C 1.966 178.629 176.600 0.104 0.000 1.049 472 K CA 0.989 57.300 56.287 0.039 0.000 0.931 472 K CB -0.109 32.495 32.500 0.173 0.000 0.714 472 K HN 0.100 nan 8.250 nan 0.000 0.440 473 D N 0.382 120.857 120.400 0.124 0.000 2.117 473 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 473 D C 1.924 178.298 176.300 0.124 0.000 0.987 473 D CA 1.218 55.310 54.000 0.154 0.000 0.829 473 D CB 0.059 40.919 40.800 0.099 0.000 0.961 473 D HN 0.252 nan 8.370 nan 0.000 0.460 474 H N 0.549 119.616 119.070 -0.005 0.000 2.353 474 H HA -0.015 4.541 4.556 -0.001 0.000 0.300 474 H C 2.281 177.593 175.328 -0.026 0.000 1.090 474 H CA 1.387 57.422 56.048 -0.021 0.000 1.327 474 H CB -0.325 29.405 29.762 -0.054 0.000 1.383 474 H HN 0.115 nan 8.280 nan 0.000 0.508 475 I N -0.109 120.406 120.570 -0.092 0.000 2.163 475 I HA -0.326 3.843 4.170 -0.001 0.000 0.243 475 I C 2.218 178.211 176.117 -0.206 0.000 1.085 475 I CA 1.429 62.620 61.300 -0.181 0.000 1.347 475 I CB -0.395 37.510 38.000 -0.159 0.000 1.044 475 I HN 0.467 nan 8.210 nan 0.000 0.408 476 H N 0.669 119.716 119.070 -0.039 0.000 2.389 476 H HA -0.059 4.497 4.556 -0.001 0.000 0.299 476 H C 2.437 177.734 175.328 -0.051 0.000 1.081 476 H CA 1.189 57.219 56.048 -0.031 0.000 1.345 476 H CB -0.155 29.607 29.762 0.000 0.000 1.393 476 H HN 0.318 nan 8.280 nan 0.000 0.520 477 R N 0.096 120.613 120.500 0.027 0.000 2.075 477 R HA -0.071 4.269 4.340 -0.001 0.000 0.232 477 R C 2.493 178.740 176.300 -0.088 0.000 1.126 477 R CA 1.083 57.167 56.100 -0.028 0.000 0.963 477 R CB -0.158 30.121 30.300 -0.034 0.000 0.858 477 R HN 0.054 nan 8.270 nan 0.000 0.435 478 V N 1.558 121.354 119.914 -0.196 0.000 2.343 478 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 478 V C 2.321 178.364 176.094 -0.085 0.000 1.051 478 V CA 1.597 63.792 62.300 -0.175 0.000 1.036 478 V CB -0.477 31.194 31.823 -0.254 0.000 0.654 478 V HN 0.300 nan 8.190 nan 0.000 0.451 479 L N -0.188 121.000 121.223 -0.058 0.000 2.042 479 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 479 L C 2.461 179.337 176.870 0.010 0.000 1.076 479 L CA 1.747 56.582 54.840 -0.008 0.000 0.749 479 L CB -0.734 41.344 42.059 0.033 0.000 0.893 479 L HN 0.348 nan 8.230 nan 0.000 0.432 480 D N -0.098 120.312 120.400 0.016 0.000 2.123 480 D HA -0.220 4.420 4.640 -0.001 0.000 0.196 480 D C 2.103 178.405 176.300 0.004 0.000 0.992 480 D CA 1.226 55.237 54.000 0.018 0.000 0.833 480 D CB -0.030 40.781 40.800 0.019 0.000 0.954 480 D HN 0.092 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 -0.026 4.294 4.320 -0.001 0.000 0.206 481 K C 2.020 178.611 176.600 -0.015 0.000 1.049 481 K CA 0.770 57.045 56.287 -0.020 0.000 0.933 481 K CB -0.389 32.089 32.500 -0.036 0.000 0.717 481 K HN 0.151 nan 8.250 nan 0.000 0.442 482 I N 0.203 120.763 120.570 -0.016 0.000 2.315 482 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 482 I C 1.797 177.918 176.117 0.007 0.000 1.117 482 I CA 1.303 62.596 61.300 -0.010 0.000 1.404 482 I CB -0.515 37.474 38.000 -0.018 0.000 1.071 482 I HN 0.193 nan 8.210 nan 0.000 0.419 483 T N 0.427 114.991 114.554 0.015 0.000 2.652 483 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 483 T C 1.491 176.212 174.700 0.035 0.000 1.039 483 T CA 1.743 63.860 62.100 0.029 0.000 1.153 483 T CB -0.362 68.526 68.868 0.034 0.000 0.863 483 T HN 0.303 nan 8.240 nan 0.000 0.428 484 D N 0.944 121.361 120.400 0.028 0.000 2.133 484 D HA -0.104 4.536 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 1.492 55.513 54.000 0.035 0.000 0.844 484 D CB -0.798 40.009 40.800 0.013 0.000 0.944 484 D HN 0.349 nan 8.370 nan 0.000 0.447 485 T N 1.055 115.631 114.554 0.037 0.000 2.708 485 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 485 T C 2.257 177.008 174.700 0.085 0.000 1.037 485 T CA 0.549 62.682 62.100 0.056 0.000 1.146 485 T CB -0.402 68.477 68.868 0.018 0.000 0.865 485 T HN 0.116 nan 8.240 nan 0.000 0.435 486 L N 0.504 121.758 121.223 0.051 0.000 1.990 486 L HA -0.131 4.208 4.340 -0.001 0.000 0.213 486 L C 2.530 179.432 176.870 0.052 0.000 1.072 486 L CA 1.102 55.967 54.840 0.042 0.000 0.755 486 L CB -0.574 41.504 42.059 0.031 0.000 0.889 486 L HN 0.246 nan 8.230 nan 0.000 0.432 487 I N -0.820 119.788 120.570 0.064 0.000 2.226 487 I HA -0.348 3.821 4.170 -0.001 0.000 0.245 487 I C 2.548 178.704 176.117 0.066 0.000 1.100 487 I CA 1.645 62.981 61.300 0.060 0.000 1.374 487 I CB -1.564 36.476 38.000 0.066 0.000 1.057 487 I HN 0.462 nan 8.210 nan 0.000 0.413 488 H N 1.497 120.573 119.070 0.009 0.000 2.352 488 H HA -0.164 4.391 4.556 -0.001 0.000 0.299 488 H C 2.371 177.702 175.328 0.005 0.000 1.097 488 H CA 1.670 57.721 56.048 0.006 0.000 1.311 488 H CB 0.041 29.805 29.762 0.004 0.000 1.377 488 H HN 0.242 nan 8.280 nan 0.000 0.504 489 L N 0.074 121.292 121.223 -0.009 0.000 2.012 489 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 489 L C 3.070 179.888 176.870 -0.086 0.000 1.073 489 L CA 1.468 56.272 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 0.310 nan 8.230 nan 0.000 0.431 490 M N -0.774 118.798 119.600 -0.046 0.000 2.117 490 M HA -0.178 4.302 4.480 -0.001 0.000 0.262 490 M C 2.539 178.802 176.300 -0.062 0.000 1.065 490 M CA 1.863 57.140 55.300 -0.038 0.000 1.114 490 M CB -0.546 32.047 32.600 -0.012 0.000 1.361 490 M HN 0.320 nan 8.290 nan 0.000 0.408 491 A N 0.442 123.214 122.820 -0.079 0.000 1.877 491 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 491 A C 2.160 179.672 177.584 -0.120 0.000 1.186 491 A CA 1.914 53.901 52.037 -0.084 0.000 0.620 491 A CB -0.726 18.232 19.000 -0.069 0.000 0.822 491 A HN 0.433 nan 8.150 nan 0.000 0.443 492 K N -0.348 119.921 120.400 -0.218 0.000 2.127 492 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 492 K C 1.929 178.462 176.600 -0.113 0.000 1.047 492 K CA 1.378 57.536 56.287 -0.215 0.000 0.927 492 K CB -0.288 32.004 32.500 -0.347 0.000 0.716 492 K HN 0.420 nan 8.250 nan 0.000 0.450 493 A N -0.326 122.440 122.820 -0.091 0.000 2.119 493 A HA 0.117 4.437 4.320 -0.001 0.000 0.216 493 A C 1.368 178.927 177.584 -0.042 0.000 1.152 493 A CA 1.199 53.205 52.037 -0.052 0.000 0.708 493 A CB -0.205 18.772 19.000 -0.038 0.000 0.805 493 A HN 0.564 nan 8.150 nan 0.000 0.460 494 G N -1.590 107.181 108.800 -0.047 0.000 2.138 494 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.193 494 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.193 494 G C -0.018 174.863 174.900 -0.033 0.000 0.998 494 G CA -0.022 45.056 45.100 -0.036 0.000 0.668 494 G HN 0.364 nan 8.290 nan 0.000 0.516 495 L N 2.034 123.235 121.223 -0.037 0.000 2.417 495 L HA 0.455 4.795 4.340 -0.001 0.000 0.268 495 L C 1.768 178.613 176.870 -0.042 0.000 1.158 495 L CA 0.028 54.846 54.840 -0.038 0.000 0.819 495 L CB 0.652 42.688 42.059 -0.039 0.000 1.112 495 L HN 0.434 nan 8.230 nan 0.000 0.458 496 T N -0.781 113.745 114.554 -0.048 0.000 2.748 496 T HA 0.114 4.464 4.350 -0.001 0.000 0.304 496 T C 1.323 175.984 174.700 -0.064 0.000 1.041 496 T CA -0.506 61.565 62.100 -0.049 0.000 1.033 496 T CB 0.734 69.571 68.868 -0.051 0.000 0.995 496 T HN 0.487 nan 8.240 nan 0.000 0.536 497 L N 0.290 121.485 121.223 -0.047 0.000 2.042 497 L HA -0.143 4.197 4.340 -0.001 0.000 0.210 497 L C 3.282 180.071 176.870 -0.134 0.000 1.076 497 L CA 1.758 56.577 54.840 -0.035 0.000 0.749 497 L CB -0.547 41.522 42.059 0.016 0.000 0.893 497 L HN 0.858 nan 8.230 nan 0.000 0.432 498 Q N -0.321 119.352 119.800 -0.211 0.000 2.050 498 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 498 Q C 2.190 177.757 176.000 -0.721 0.000 0.980 498 Q CA 1.662 57.124 55.803 -0.569 0.000 0.840 498 Q CB 0.033 28.634 28.738 -0.229 0.000 0.898 498 Q HN 0.561 nan 8.270 nan 0.000 0.424 499 Q N -0.201 119.412 119.800 -0.312 0.000 2.124 499 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 499 Q C 2.147 178.054 176.000 -0.156 0.000 0.977 499 Q CA 1.413 57.099 55.803 -0.195 0.000 0.850 499 Q CB -0.019 28.659 28.738 -0.101 0.000 0.901 499 Q HN 0.480 nan 8.270 nan 0.000 0.429 500 Q N 0.024 119.744 119.800 -0.135 0.000 2.030 500 Q HA -0.216 4.124 4.340 -0.001 0.000 0.204 500 Q C 2.188 178.192 176.000 0.006 0.000 0.986 500 Q CA 1.782 57.557 55.803 -0.047 0.000 0.843 500 Q CB -0.347 28.380 28.738 -0.018 0.000 0.904 500 Q HN 0.722 nan 8.270 nan 0.000 0.420 501 H N -0.474 118.608 119.070 0.019 0.000 2.423 501 H HA -0.046 4.510 4.556 -0.000 0.000 0.297 501 H C 1.659 177.001 175.328 0.024 0.000 1.075 501 H CA 0.910 56.971 56.048 0.021 0.000 1.342 501 H CB 0.056 29.829 29.762 0.018 0.000 1.395 501 H HN 0.294 nan 8.280 nan 0.000 0.530 502 Q N 0.665 120.572 119.800 0.177 0.000 2.083 502 Q HA -0.068 4.272 4.340 -0.001 0.000 0.198 502 Q C 2.589 178.652 176.000 0.105 0.000 0.969 502 Q CA 0.931 56.852 55.803 0.196 0.000 0.838 502 Q CB 0.055 28.824 28.738 0.052 0.000 0.900 502 Q HN 0.428 nan 8.270 nan 0.000 0.436 503 R N 0.613 121.146 120.500 0.055 0.000 2.075 503 R HA -0.159 4.180 4.340 -0.001 0.000 0.232 503 R C 2.267 178.614 176.300 0.079 0.000 1.126 503 R CA 0.906 57.042 56.100 0.059 0.000 0.963 503 R CB -0.262 30.059 30.300 0.036 0.000 0.858 503 R HN 0.200 nan 8.270 nan 0.000 0.435 504 L N 0.858 122.129 121.223 0.080 0.000 1.990 504 L HA -0.169 4.171 4.340 -0.001 0.000 0.213 504 L C 2.261 179.183 176.870 0.088 0.000 1.072 504 L CA 2.385 57.274 54.840 0.081 0.000 0.755 504 L CB -0.815 41.294 42.059 0.083 0.000 0.889 504 L HN 0.269 nan 8.230 nan 0.000 0.432 505 A N -1.217 121.661 122.820 0.097 0.000 1.877 505 A HA -0.270 4.050 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 1.840 53.928 52.037 0.085 0.000 0.620 505 A CB -0.668 18.383 19.000 0.085 0.000 0.822 505 A HN 0.684 nan 8.150 nan 0.000 0.443 506 Q N -0.395 119.463 119.800 0.096 0.000 2.096 506 Q HA -0.145 4.195 4.340 -0.001 0.000 0.204 506 Q C 2.079 178.158 176.000 0.131 0.000 0.982 506 Q CA 1.613 57.477 55.803 0.103 0.000 0.850 506 Q CB -0.375 28.421 28.738 0.096 0.000 0.901 506 Q HN 0.689 nan 8.270 nan 0.000 0.422 507 L N 0.039 121.347 121.223 0.140 0.000 2.027 507 L HA -0.175 4.164 4.340 -0.001 0.000 0.206 507 L C 2.261 179.228 176.870 0.163 0.000 1.074 507 L CA 0.905 55.855 54.840 0.184 0.000 0.745 507 L CB -0.374 41.770 42.059 0.141 0.000 0.898 507 L HN 0.272 nan 8.230 nan 0.000 0.433 508 L N -0.599 120.692 121.223 0.114 0.000 2.141 508 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 508 L C 2.490 179.408 176.870 0.079 0.000 1.094 508 L CA 0.923 55.817 54.840 0.091 0.000 0.763 508 L CB -0.425 41.676 42.059 0.071 0.000 0.908 508 L HN 0.296 nan 8.230 nan 0.000 0.437 509 L N -0.231 121.039 121.223 0.079 0.000 2.131 509 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 509 L C 2.472 179.397 176.870 0.092 0.000 1.092 509 L CA 1.243 56.115 54.840 0.052 0.000 0.759 509 L CB -0.346 41.756 42.059 0.071 0.000 0.903 509 L HN 0.253 nan 8.230 nan 0.000 0.435 510 I N -0.220 120.456 120.570 0.176 0.000 2.454 510 I HA -0.304 3.865 4.170 -0.001 0.000 0.254 510 I C 2.338 178.556 176.117 0.168 0.000 1.156 510 I CA 1.077 62.517 61.300 0.235 0.000 1.433 510 I CB -0.174 37.907 38.000 0.135 0.000 1.082 510 I HN 0.266 nan 8.210 nan 0.000 0.432 511 L N 0.367 121.662 121.223 0.121 0.000 2.131 511 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 511 L C 2.799 179.688 176.870 0.031 0.000 1.092 511 L CA 1.608 56.500 54.840 0.087 0.000 0.759 511 L CB -0.740 41.365 42.059 0.077 0.000 0.903 511 L HN 0.399 nan 8.230 nan 0.000 0.435 512 S N -1.527 114.144 115.700 -0.048 0.000 2.383 512 S HA -0.189 4.281 4.470 -0.001 0.000 0.227 512 S C 1.895 176.409 174.600 -0.143 0.000 1.026 512 S CA 0.732 58.853 58.200 -0.132 0.000 0.981 512 S CB -0.574 62.486 63.200 -0.234 0.000 0.818 512 S HN 0.456 nan 8.310 nan 0.000 0.472 513 H N 1.516 120.595 119.070 0.015 0.000 2.357 513 H HA 0.125 4.681 4.556 -0.000 0.000 0.301 513 H C 2.231 177.588 175.328 0.048 0.000 1.082 513 H CA 1.518 57.581 56.048 0.025 0.000 1.342 513 H CB -0.393 29.354 29.762 -0.026 0.000 1.389 513 H HN 0.432 nan 8.280 nan 0.000 0.511 514 I N 0.709 121.357 120.570 0.131 0.000 2.286 514 I HA -0.254 3.915 4.170 -0.001 0.000 0.248 514 I C 2.814 178.953 176.117 0.036 0.000 1.115 514 I CA 1.059 62.400 61.300 0.069 0.000 1.392 514 I CB -0.131 37.909 38.000 0.067 0.000 1.065 514 I HN 0.064 nan 8.210 nan 0.000 0.418 515 R N 0.491 121.014 120.500 0.038 0.000 2.081 515 R HA -0.249 4.091 4.340 -0.001 0.000 0.235 515 R C 2.367 178.690 176.300 0.037 0.000 1.131 515 R CA 1.799 57.910 56.100 0.018 0.000 0.960 515 R CB -0.623 29.689 30.300 0.019 0.000 0.856 515 R HN 0.391 nan 8.270 nan 0.000 0.436 516 H N -0.253 118.805 119.070 -0.019 0.000 2.321 516 H HA -0.044 4.512 4.556 -0.001 0.000 0.300 516 H C 1.824 177.150 175.328 -0.004 0.000 1.087 516 H CA 2.606 58.651 56.048 -0.006 0.000 1.319 516 H CB -0.130 29.640 29.762 0.013 0.000 1.379 516 H HN 0.181 nan 8.280 nan 0.000 0.501 517 M N -0.855 118.732 119.600 -0.022 0.000 2.108 517 M HA -0.208 4.272 4.480 -0.001 0.000 0.261 517 M C 2.660 178.883 176.300 -0.128 0.000 1.066 517 M CA 1.839 57.085 55.300 -0.089 0.000 1.107 517 M CB -0.320 32.266 32.600 -0.023 0.000 1.356 517 M HN 0.336 nan 8.290 nan 0.000 0.406 518 S N 0.692 116.323 115.700 -0.115 0.000 2.356 518 S HA -0.163 4.307 4.470 -0.001 0.000 0.223 518 S C 1.663 176.174 174.600 -0.148 0.000 1.032 518 S CA 1.671 59.773 58.200 -0.162 0.000 1.005 518 S CB -0.340 62.753 63.200 -0.178 0.000 0.867 518 S HN 0.437 nan 8.310 nan 0.000 0.449 519 N N 1.569 120.195 118.700 -0.123 0.000 2.094 519 N HA -0.073 4.666 4.740 -0.001 0.000 0.191 519 N C 1.667 177.120 175.510 -0.095 0.000 1.023 519 N CA 1.192 54.188 53.050 -0.090 0.000 0.857 519 N CB -0.397 38.045 38.487 -0.076 0.000 1.013 519 N HN 0.356 nan 8.380 nan 0.000 0.426 520 K N 0.443 120.736 120.400 -0.178 0.000 2.057 520 K HA 0.039 4.358 4.320 -0.001 0.000 0.206 520 K C 2.091 178.669 176.600 -0.038 0.000 1.050 520 K CA 1.037 57.246 56.287 -0.130 0.000 0.935 520 K CB -1.055 31.320 32.500 -0.208 0.000 0.715 520 K HN 0.275 nan 8.250 nan 0.000 0.439 521 G N 0.859 109.621 108.800 -0.063 0.000 2.418 521 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.217 521 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.217 521 G C 1.637 176.541 174.900 0.007 0.000 1.158 521 G CA 0.941 46.023 45.100 -0.028 0.000 0.771 521 G HN 0.184 nan 8.290 nan 0.000 0.545 522 M N 0.576 120.152 119.600 -0.040 0.000 2.149 522 M HA 0.022 4.501 4.480 -0.001 0.000 0.261 522 M C 2.207 178.585 176.300 0.129 0.000 1.064 522 M CA 1.468 56.767 55.300 -0.002 0.000 1.102 522 M CB -0.384 32.228 32.600 0.019 0.000 1.369 522 M HN 0.408 nan 8.290 nan 0.000 0.408 523 E N -1.385 118.899 120.200 0.140 0.000 2.051 523 E HA -0.272 4.078 4.350 -0.001 0.000 0.192 523 E C 2.163 178.866 176.600 0.173 0.000 0.991 523 E CA 1.335 57.840 56.400 0.175 0.000 0.799 523 E CB -0.294 29.466 29.700 0.101 0.000 0.748 523 E HN 0.628 nan 8.360 nan 0.000 0.449 524 H N 0.534 119.635 119.070 0.052 0.000 2.353 524 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 524 H C 2.308 177.660 175.328 0.040 0.000 1.090 524 H CA 1.274 57.346 56.048 0.041 0.000 1.327 524 H CB -0.057 29.717 29.762 0.020 0.000 1.383 524 H HN 0.190 nan 8.280 nan 0.000 0.508 525 L N -0.053 121.226 121.223 0.093 0.000 2.081 525 L HA -0.258 4.082 4.340 -0.001 0.000 0.212 525 L C 2.318 179.141 176.870 -0.078 0.000 1.080 525 L CA 1.333 56.165 54.840 -0.013 0.000 0.754 525 L CB -0.555 41.471 42.059 -0.054 0.000 0.893 525 L HN 0.292 nan 8.230 nan 0.000 0.433 526 Y N -0.459 119.862 120.300 0.035 0.000 2.516 526 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 526 Y C 2.779 178.666 175.900 -0.021 0.000 1.131 526 Y CA 0.962 59.075 58.100 0.021 0.000 1.281 526 Y CB -0.323 38.158 38.460 0.035 0.000 1.013 526 Y HN 0.240 nan 8.280 nan 0.000 0.554 527 S N -1.104 114.631 115.700 0.058 0.000 2.593 527 S HA 0.122 4.592 4.470 -0.001 0.000 0.217 527 S C 0.488 175.040 174.600 -0.080 0.000 0.966 527 S CA -0.224 57.960 58.200 -0.026 0.000 0.914 527 S CB -0.642 62.505 63.200 -0.088 0.000 0.776 527 S HN 0.180 nan 8.310 nan 0.000 0.523 528 M N 1.918 121.475 119.600 -0.072 0.000 2.108 528 M HA 0.368 4.847 4.480 -0.001 0.000 0.354 528 M C 0.952 177.247 176.300 -0.008 0.000 1.229 528 M CA -0.252 55.011 55.300 -0.061 0.000 1.081 528 M CB 1.331 33.895 32.600 -0.061 0.000 1.606 528 M HN 0.198 nan 8.290 nan 0.000 0.467 529 K N 1.582 121.978 120.400 -0.005 0.000 2.743 529 K HA 0.064 4.383 4.320 -0.001 0.000 0.219 529 K C 0.748 177.355 176.600 0.012 0.000 1.003 529 K CA 0.365 56.658 56.287 0.010 0.000 1.156 529 K CB -1.306 31.199 32.500 0.007 0.000 0.932 529 K HN 0.908 nan 8.250 nan 0.000 0.490 530 C N -0.243 119.063 119.300 0.010 0.000 2.791 530 C HA 0.344 4.804 4.460 -0.001 0.000 0.270 530 C C 2.110 177.109 174.990 0.015 0.000 1.257 530 C CA 0.504 59.528 59.018 0.010 0.000 1.699 530 C CB -0.690 27.053 27.740 0.004 0.000 1.904 530 C HN 0.842 nan 8.230 nan 0.000 0.603 531 K N 0.512 120.929 120.400 0.028 0.000 3.377 531 K HA -0.275 4.044 4.320 -0.001 0.000 0.314 531 K C -0.069 176.551 176.600 0.032 0.000 1.246 531 K CA 1.901 58.213 56.287 0.041 0.000 0.961 531 K CB -2.366 30.154 32.500 0.034 0.000 1.233 531 K HN 0.709 nan 8.250 nan 0.000 0.428 532 N N -2.614 116.092 118.700 0.010 0.000 3.186 532 N HA 0.407 5.147 4.740 -0.001 0.000 0.230 532 N C -0.074 175.417 175.510 -0.030 0.000 1.062 532 N CA 0.672 53.715 53.050 -0.013 0.000 1.084 532 N CB 1.722 40.201 38.487 -0.013 0.000 1.662 532 N HN 0.987 nan 8.380 nan 0.000 0.627 533 V N 0.838 120.719 119.914 -0.055 0.000 3.406 533 V HA 0.411 4.531 4.120 -0.001 0.000 0.266 533 V C -0.805 175.196 176.094 -0.157 0.000 1.697 533 V CA 0.247 62.503 62.300 -0.074 0.000 1.046 533 V CB 0.193 32.008 31.823 -0.014 0.000 0.879 533 V HN 0.239 nan 8.190 nan 0.000 0.399 534 V N 5.161 124.998 119.914 -0.128 0.000 2.439 534 V HA 0.364 4.484 4.120 -0.001 0.000 0.271 534 V C -1.805 174.171 176.094 -0.196 0.000 1.040 534 V CA -1.037 61.175 62.300 -0.148 0.000 1.002 534 V CB 0.336 32.075 31.823 -0.140 0.000 1.000 534 V HN 0.510 nan 8.190 nan 0.000 0.477 535 P HA 0.154 nan 4.420 nan 0.000 0.271 535 P C 0.039 177.278 177.300 -0.102 0.000 1.220 535 P CA 0.012 62.940 63.100 -0.286 0.000 0.768 535 P CB 0.939 32.357 31.700 -0.469 0.000 0.848 536 S N 2.707 118.392 115.700 -0.026 0.000 2.624 536 S HA 0.067 4.537 4.470 -0.001 0.000 0.263 536 S C 1.155 175.818 174.600 0.106 0.000 1.287 536 S CA -0.394 57.851 58.200 0.075 0.000 0.990 536 S CB 0.197 63.447 63.200 0.083 0.000 0.950 536 S HN 0.505 nan 8.310 nan 0.000 0.561 537 Y N 1.105 121.440 120.300 0.059 0.000 2.165 537 Y HA -0.176 4.373 4.550 -0.000 0.000 0.286 537 Y C 1.872 177.806 175.900 0.057 0.000 1.155 537 Y CA 2.406 60.550 58.100 0.073 0.000 1.164 537 Y CB -0.507 38.014 38.460 0.102 0.000 0.978 537 Y HN 0.737 nan 8.280 nan 0.000 0.513 538 D N 0.174 120.702 120.400 0.212 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 0.000 0.000 0.987 538 D CA 1.461 55.528 54.000 0.111 0.000 0.829 538 D CB -0.458 40.423 40.800 0.135 0.000 0.961 538 D HN 0.402 nan 8.370 nan 0.000 0.460 539 L N 1.128 122.349 121.223 -0.003 0.000 2.017 539 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 539 L C 2.290 179.118 176.870 -0.071 0.000 1.073 539 L CA 1.420 56.237 54.840 -0.038 0.000 0.745 539 L CB -0.672 41.358 42.059 -0.050 0.000 0.894 539 L HN -0.037 nan 8.230 nan 0.000 0.432 540 L N -1.288 119.876 121.223 -0.097 0.000 2.046 540 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 540 L C 2.480 179.274 176.870 -0.126 0.000 1.077 540 L CA 1.013 55.788 54.840 -0.109 0.000 0.747 540 L CB -0.658 41.336 42.059 -0.108 0.000 0.896 540 L HN 0.371 nan 8.230 nan 0.000 0.432 541 L N 0.046 121.145 121.223 -0.206 0.000 2.017 541 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 541 L C 2.435 179.256 176.870 -0.082 0.000 1.073 541 L CA 1.791 56.520 54.840 -0.185 0.000 0.745 541 L CB -0.570 41.338 42.059 -0.252 0.000 0.894 541 L HN 0.235 nan 8.230 nan 0.000 0.432 542 E N -0.828 119.336 120.200 -0.059 0.000 2.049 542 E HA -0.318 4.032 4.350 -0.001 0.000 0.198 542 E C 2.260 178.841 176.600 -0.031 0.000 1.007 542 E CA 2.156 58.537 56.400 -0.032 0.000 0.809 542 E CB -0.267 29.419 29.700 -0.023 0.000 0.749 542 E HN 0.515 nan 8.360 nan 0.000 0.450 543 M N 0.131 119.708 119.600 -0.039 0.000 2.267 543 M HA -0.179 4.300 4.480 -0.001 0.000 0.263 543 M C 2.138 178.427 176.300 -0.017 0.000 1.063 543 M CA 0.987 56.268 55.300 -0.032 0.000 1.090 543 M CB 0.023 32.599 32.600 -0.041 0.000 1.392 543 M HN 0.219 nan 8.290 nan 0.000 0.422 544 L N -0.585 120.628 121.223 -0.015 0.000 2.109 544 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 544 L C 0.221 177.093 176.870 0.004 0.000 1.086 544 L CA 0.395 55.239 54.840 0.008 0.000 0.760 544 L CB -0.360 41.703 42.059 0.007 0.000 0.910 544 L HN 0.116 nan 8.230 nan 0.000 0.437 545 D N 2.049 122.445 120.400 -0.008 0.000 2.356 545 D HA 0.209 4.849 4.640 -0.001 0.000 0.272 545 D C 0.729 177.027 176.300 -0.004 0.000 1.337 545 D CA 0.541 54.538 54.000 -0.006 0.000 0.970 545 D CB 0.278 41.073 40.800 -0.008 0.000 1.092 545 D HN 0.221 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 4.320 4.320 -0.001 0.000 0.244 546 A CA 0.000 52.038 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