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 3db1_1_D DATA FIRST_RESID 357 DATA SEQUENCE SRRGILVIRH GERVDQVFGK SWLQQCTTAD GKYYRPDLNF PRSLPRRSNG DATA SEQUENCE IKDFENDPPL SSCGIFQARL AGEALLDSGV RVTAVFASPA LRCVQTAKHI DATA SEQUENCE LEELKLEKKL KIRVEPGIFE WMKWEASKAT LTFLTLEELK EANFNVDLDY DATA SEQUENCE RPALPRCSLM PAESYDQYVE RCAVSMGQII NTCPQDMGIT LIVSHSSALD DATA SEQUENCE SCTRPLLGLP PRECGDFAQL VRKIPSLGMC FCEENREDGK WDLVNPPVKT DATA SEQUENCE LTHGANSVFN WRNWI 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 357 S HA 0.000 nan 4.470 nan 0.000 0.327 357 S C 0.000 174.598 174.600 -0.003 0.000 1.055 357 S CA 0.000 58.205 58.200 0.008 0.000 1.107 357 S CB 0.000 63.206 63.200 0.011 0.000 0.593 358 R N 1.221 121.715 120.500 -0.011 0.000 2.580 358 R HA 0.477 4.817 4.340 0.000 0.000 0.267 358 R C 0.358 176.646 176.300 -0.020 0.000 1.125 358 R CA -0.781 55.290 56.100 -0.048 0.000 1.188 358 R CB 0.621 30.867 30.300 -0.090 0.000 1.155 358 R HN 0.489 nan 8.270 nan 0.000 0.586 359 R N -0.041 120.419 120.500 -0.066 0.000 2.312 359 R HA 0.352 4.693 4.340 0.000 0.000 0.311 359 R C -0.794 175.532 176.300 0.043 0.000 1.004 359 R CA -0.179 55.924 56.100 0.006 0.000 0.902 359 R CB 1.282 31.573 30.300 -0.016 0.000 1.073 359 R HN 0.796 nan 8.270 nan 0.000 0.457 360 G N 3.951 112.866 108.800 0.191 0.000 2.519 360 G HA2 0.514 4.474 3.960 0.000 0.000 0.307 360 G HA3 0.514 4.474 3.960 0.000 0.000 0.307 360 G C -1.198 173.920 174.900 0.363 0.000 1.266 360 G CA -0.580 44.662 45.100 0.236 0.000 0.970 360 G HN 0.422 nan 8.290 nan 0.000 0.481 361 I N 1.436 122.185 120.570 0.297 0.000 2.406 361 I HA 0.348 4.519 4.170 0.000 0.000 0.290 361 I C -0.989 175.351 176.117 0.371 0.000 0.999 361 I CA -0.791 60.636 61.300 0.211 0.000 1.124 361 I CB 1.584 39.538 38.000 -0.077 0.000 1.289 361 I HN 0.256 nan 8.210 nan 0.000 0.441 362 L N 8.660 130.082 121.223 0.332 0.000 2.318 362 L HA 0.462 4.803 4.340 0.000 0.000 0.277 362 L C -0.571 176.375 176.870 0.126 0.000 1.008 362 L CA -0.398 54.608 54.840 0.278 0.000 0.846 362 L CB 1.400 43.504 42.059 0.075 0.000 1.220 362 L HN 0.248 nan 8.230 nan 0.000 0.423 363 V N 6.688 126.667 119.914 0.108 0.000 2.461 363 V HA 0.423 4.543 4.120 0.000 0.000 0.275 363 V C 0.272 176.389 176.094 0.037 0.000 1.047 363 V CA -0.200 62.135 62.300 0.059 0.000 0.955 363 V CB 1.156 33.008 31.823 0.049 0.000 0.988 363 V HN 0.565 nan 8.190 nan 0.000 0.471 364 I N 4.990 125.571 120.570 0.019 0.000 2.466 364 I HA 0.483 4.653 4.170 0.000 0.000 0.289 364 I C 0.177 176.274 176.117 -0.032 0.000 1.026 364 I CA -0.684 60.609 61.300 -0.010 0.000 1.078 364 I CB 1.752 39.745 38.000 -0.012 0.000 1.249 364 I HN 0.490 nan 8.210 nan 0.000 0.429 365 R N 4.361 124.817 120.500 -0.074 0.000 2.539 365 R HA 0.202 4.542 4.340 0.000 0.000 0.275 365 R C -0.323 175.867 176.300 -0.183 0.000 1.077 365 R CA -0.353 55.648 56.100 -0.166 0.000 1.097 365 R CB 0.715 30.887 30.300 -0.213 0.000 1.018 365 R HN 0.673 nan 8.270 nan 0.000 0.483 366 H N 0.007 119.040 119.070 -0.062 0.000 2.822 366 H HA 0.258 4.814 4.556 0.000 0.000 0.373 366 H C 0.632 175.944 175.328 -0.027 0.000 1.223 366 H CA -0.015 56.006 56.048 -0.046 0.000 1.436 366 H CB 0.051 29.776 29.762 -0.061 0.000 1.439 366 H HN 0.693 nan 8.280 nan 0.000 0.618 367 G N -0.401 108.504 108.800 0.176 0.000 2.651 367 G HA2 0.069 4.029 3.960 0.000 0.000 0.260 367 G HA3 0.069 4.029 3.960 0.000 0.000 0.260 367 G C -0.515 174.497 174.900 0.186 0.000 1.216 367 G CA -0.586 44.580 45.100 0.111 0.000 0.913 367 G HN 0.926 nan 8.290 nan 0.000 0.535 368 E N -0.191 120.065 120.200 0.094 0.000 2.708 368 E HA -0.034 4.317 4.350 0.000 0.000 0.260 368 E C 0.615 177.235 176.600 0.033 0.000 0.937 368 E CA 0.247 56.687 56.400 0.067 0.000 0.953 368 E CB 0.292 30.016 29.700 0.040 0.000 0.915 368 E HN 0.472 nan 8.360 nan 0.000 0.487 369 R N 2.404 122.902 120.500 -0.004 0.000 2.540 369 R HA 0.235 4.575 4.340 0.000 0.000 0.287 369 R C 1.192 177.366 176.300 -0.209 0.000 0.980 369 R CA -0.442 55.589 56.100 -0.115 0.000 0.966 369 R CB 0.957 31.181 30.300 -0.128 0.000 1.106 369 R HN 0.373 nan 8.270 nan 0.000 0.480 370 V N -0.854 118.843 119.914 -0.363 0.000 2.332 370 V HA -0.285 3.835 4.120 0.000 0.000 0.248 370 V C 1.750 177.630 176.094 -0.356 0.000 1.055 370 V CA 2.002 64.049 62.300 -0.422 0.000 1.038 370 V CB -0.930 30.452 31.823 -0.735 0.000 0.651 370 V HN 0.957 nan 8.190 nan 0.000 0.450 371 D N 0.362 120.460 120.400 -0.504 0.000 2.264 371 D HA -0.270 4.370 4.640 0.000 0.000 0.208 371 D C 2.077 178.328 176.300 -0.083 0.000 0.966 371 D CA 1.494 55.347 54.000 -0.244 0.000 0.864 371 D CB -0.451 40.246 40.800 -0.172 0.000 0.933 371 D HN 0.626 nan 8.370 nan 0.000 0.499 372 Q N 0.120 119.849 119.800 -0.119 0.000 2.226 372 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 372 Q C 1.719 177.628 176.000 -0.151 0.000 0.975 372 Q CA 1.011 56.757 55.803 -0.095 0.000 0.866 372 Q CB 0.290 28.982 28.738 -0.078 0.000 0.915 372 Q HN 0.227 nan 8.270 nan 0.000 0.440 373 V N -1.105 118.658 119.914 -0.252 0.000 2.788 373 V HA -0.020 4.100 4.120 0.000 0.000 0.241 373 V C 0.917 176.675 176.094 -0.559 0.000 1.083 373 V CA 0.920 62.921 62.300 -0.499 0.000 1.103 373 V CB -0.039 31.287 31.823 -0.828 0.000 0.800 373 V HN 0.270 nan 8.190 nan 0.000 0.476 374 F N 0.589 120.512 119.950 -0.045 0.000 2.695 374 F HA 0.619 5.146 4.527 0.000 0.000 0.303 374 F C 1.380 177.268 175.800 0.147 0.000 1.091 374 F CA 0.414 58.458 58.000 0.074 0.000 1.300 374 F CB -0.009 39.071 39.000 0.134 0.000 1.071 374 F HN 0.254 nan 8.300 nan 0.000 0.578 375 G N 0.888 109.827 108.800 0.231 0.000 2.796 375 G HA2 -0.274 3.686 3.960 0.000 0.000 0.571 375 G HA3 -0.274 3.686 3.960 0.000 0.000 0.571 375 G C 0.598 175.703 174.900 0.341 0.000 1.370 375 G CA -0.269 44.960 45.100 0.214 0.000 0.856 375 G HN 0.264 nan 8.290 nan 0.000 0.538 376 K N 0.122 120.676 120.400 0.257 0.000 2.152 376 K HA -0.066 4.254 4.320 0.000 0.000 0.206 376 K C 2.801 179.532 176.600 0.218 0.000 1.048 376 K CA 2.006 58.456 56.287 0.272 0.000 0.933 376 K CB -0.244 32.348 32.500 0.153 0.000 0.721 376 K HN 0.773 nan 8.250 nan 0.000 0.447 377 S N 1.552 117.362 115.700 0.182 0.000 2.595 377 S HA -0.113 4.357 4.470 0.000 0.000 0.235 377 S C 1.699 176.365 174.600 0.109 0.000 0.974 377 S CA 0.240 58.501 58.200 0.103 0.000 0.942 377 S CB -0.810 62.452 63.200 0.104 0.000 0.766 377 S HN 0.563 nan 8.310 nan 0.000 0.536 378 W N 1.731 123.135 121.300 0.175 0.000 2.305 378 W HA -0.171 4.489 4.660 0.000 0.000 0.308 378 W C 1.566 178.215 176.519 0.216 0.000 1.226 378 W CA 0.566 58.056 57.345 0.241 0.000 1.253 378 W CB -1.146 28.454 29.460 0.233 0.000 1.146 378 W HN 0.313 nan 8.180 nan 0.000 0.507 379 L N 1.609 122.107 121.223 -1.209 0.000 2.083 379 L HA -0.236 4.104 4.340 0.000 0.000 0.209 379 L C 2.527 179.146 176.870 -0.420 0.000 1.083 379 L CA 2.269 56.407 54.840 -1.170 0.000 0.752 379 L CB -0.615 40.743 42.059 -1.168 0.000 0.899 379 L HN 0.084 nan 8.230 nan 0.000 0.433 380 Q N -0.439 119.207 119.800 -0.257 0.000 2.172 380 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 380 Q C 2.116 178.063 176.000 -0.088 0.000 0.964 380 Q CA 1.261 56.991 55.803 -0.121 0.000 0.855 380 Q CB -0.106 28.592 28.738 -0.068 0.000 0.918 380 Q HN 0.575 nan 8.270 nan 0.000 0.444 381 Q N -1.072 118.677 119.800 -0.085 0.000 2.297 381 Q HA -0.059 4.282 4.340 0.000 0.000 0.204 381 Q C 1.544 177.296 176.000 -0.413 0.000 0.962 381 Q CA 1.288 57.012 55.803 -0.132 0.000 0.879 381 Q CB 0.140 28.858 28.738 -0.032 0.000 0.947 381 Q HN 0.612 nan 8.270 nan 0.000 0.462 382 C N -2.861 116.172 119.300 -0.446 0.000 3.336 382 C HA 0.332 4.792 4.460 0.000 0.000 0.291 382 C C 0.728 175.473 174.990 -0.408 0.000 1.363 382 C CA -0.801 57.724 59.018 -0.822 0.000 1.737 382 C CB -0.418 26.916 27.740 -0.676 0.000 2.274 382 C HN -0.062 nan 8.230 nan 0.000 0.663 383 T N 3.629 118.116 114.554 -0.112 0.000 2.744 383 T HA 0.464 4.814 4.350 0.000 0.000 0.291 383 T C 0.588 175.379 174.700 0.151 0.000 0.957 383 T CA 0.397 62.529 62.100 0.052 0.000 1.002 383 T CB 1.115 69.987 68.868 0.008 0.000 0.919 383 T HN 0.667 nan 8.240 nan 0.000 0.468 384 T N 1.085 115.754 114.554 0.193 0.000 2.856 384 T HA 0.399 4.749 4.350 0.000 0.000 0.306 384 T C 1.861 176.574 174.700 0.022 0.000 1.062 384 T CA -0.330 61.815 62.100 0.075 0.000 1.083 384 T CB 0.665 69.522 68.868 -0.019 0.000 0.984 384 T HN 0.548 nan 8.240 nan 0.000 0.542 385 A N 1.475 124.283 122.820 -0.021 0.000 1.896 385 A HA -0.250 4.070 4.320 0.000 0.000 0.220 385 A C 2.040 179.619 177.584 -0.009 0.000 1.206 385 A CA 2.415 54.440 52.037 -0.019 0.000 0.647 385 A CB -1.604 17.374 19.000 -0.037 0.000 0.828 385 A HN 1.015 nan 8.150 nan 0.000 0.455 386 D N -1.275 119.116 120.400 -0.014 0.000 2.346 386 D HA -0.109 4.531 4.640 0.000 0.000 0.202 386 D C 1.397 177.708 176.300 0.019 0.000 1.007 386 D CA 2.225 56.224 54.000 -0.001 0.000 0.923 386 D CB -0.538 40.257 40.800 -0.008 0.000 0.891 386 D HN 0.989 nan 8.370 nan 0.000 0.460 387 G N -0.784 108.034 108.800 0.029 0.000 2.143 387 G HA2 -0.310 3.650 3.960 0.000 0.000 0.249 387 G HA3 -0.310 3.650 3.960 0.000 0.000 0.249 387 G C 0.367 175.311 174.900 0.074 0.000 0.981 387 G CA 0.498 45.624 45.100 0.045 0.000 0.665 387 G HN 0.447 nan 8.290 nan 0.000 0.528 388 K N -0.955 119.496 120.400 0.085 0.000 2.132 388 K HA 0.572 4.892 4.320 0.000 0.000 0.241 388 K C -0.482 176.234 176.600 0.193 0.000 1.000 388 K CA -0.957 55.406 56.287 0.127 0.000 0.911 388 K CB 1.321 33.879 32.500 0.097 0.000 1.093 388 K HN 0.127 nan 8.250 nan 0.000 0.460 389 Y N 1.800 122.144 120.300 0.073 0.000 2.310 389 Y HA 0.274 4.824 4.550 0.000 0.000 0.326 389 Y C -0.969 175.000 175.900 0.114 0.000 1.151 389 Y CA -0.356 57.773 58.100 0.048 0.000 1.195 389 Y CB 0.580 39.044 38.460 0.006 0.000 1.210 389 Y HN 0.520 nan 8.280 nan 0.000 0.483 390 Y N 2.155 121.963 120.300 -0.821 0.000 2.625 390 Y HA 0.667 5.217 4.550 0.000 0.000 0.338 390 Y C -1.606 173.735 175.900 -0.930 0.000 1.123 390 Y CA -1.935 55.743 58.100 -0.703 0.000 1.046 390 Y CB 1.143 39.386 38.460 -0.362 0.000 1.299 390 Y HN 0.517 nan 8.280 nan 0.000 0.464 391 R N 2.864 122.992 120.500 -0.619 0.000 2.280 391 R HA 0.296 4.637 4.340 0.000 0.000 0.326 391 R C -2.176 173.805 176.300 -0.532 0.000 1.080 391 R CA -1.714 54.006 56.100 -0.633 0.000 1.002 391 R CB 0.827 30.994 30.300 -0.222 0.000 1.136 391 R HN 0.553 nan 8.270 nan 0.000 0.509 392 P HA -0.064 nan 4.420 nan 0.000 0.237 392 P C -0.390 176.776 177.300 -0.223 0.000 1.178 392 P CA 1.000 63.812 63.100 -0.481 0.000 0.766 392 P CB 0.442 31.739 31.700 -0.672 0.000 0.876 393 D N -0.885 119.419 120.400 -0.161 0.000 2.717 393 D HA 0.102 4.743 4.640 0.000 0.000 0.223 393 D C 0.830 177.252 176.300 0.204 0.000 1.240 393 D CA -0.553 53.523 54.000 0.127 0.000 0.801 393 D CB 1.310 42.301 40.800 0.319 0.000 1.556 393 D HN -0.251 nan 8.370 nan 0.000 0.462 394 L N 2.210 123.545 121.223 0.187 0.000 2.362 394 L HA -0.072 4.268 4.340 0.000 0.000 0.219 394 L C 1.802 178.792 176.870 0.199 0.000 1.134 394 L CA 0.586 55.519 54.840 0.154 0.000 0.807 394 L CB -0.305 41.818 42.059 0.106 0.000 0.927 394 L HN 0.326 nan 8.230 nan 0.000 0.447 395 N N -0.108 118.767 118.700 0.291 0.000 2.457 395 N HA -0.058 4.683 4.740 0.000 0.000 0.180 395 N C 0.313 175.937 175.510 0.190 0.000 1.050 395 N CA 0.187 53.386 53.050 0.248 0.000 0.906 395 N CB 0.051 38.725 38.487 0.312 0.000 0.968 395 N HN -0.015 nan 8.380 nan 0.000 0.445 396 F N 1.866 121.858 119.950 0.070 0.000 2.518 396 F HA 0.212 4.739 4.527 0.000 0.000 0.359 396 F C -1.427 174.428 175.800 0.092 0.000 1.118 396 F CA -1.846 56.176 58.000 0.038 0.000 1.287 396 F CB 0.126 39.077 39.000 -0.083 0.000 1.132 396 F HN 0.038 nan 8.300 nan 0.000 0.587 397 P HA 0.059 nan 4.420 nan 0.000 0.272 397 P C 0.440 177.897 177.300 0.262 0.000 1.230 397 P CA -0.294 62.928 63.100 0.203 0.000 0.788 397 P CB 0.655 32.429 31.700 0.123 0.000 0.949 398 R N 0.412 121.019 120.500 0.178 0.000 2.113 398 R HA -0.080 4.260 4.340 0.000 0.000 0.244 398 R C 1.083 177.530 176.300 0.243 0.000 1.142 398 R CA 1.715 57.919 56.100 0.172 0.000 0.953 398 R CB -1.072 29.298 30.300 0.115 0.000 0.860 398 R HN 0.789 nan 8.270 nan 0.000 0.438 399 S N -1.507 114.306 115.700 0.189 0.000 2.588 399 S HA 0.534 5.004 4.470 0.000 0.000 0.269 399 S C -0.579 173.954 174.600 -0.112 0.000 1.157 399 S CA -1.100 57.170 58.200 0.115 0.000 0.824 399 S CB 1.726 64.990 63.200 0.106 0.000 1.126 399 S HN 0.039 nan 8.310 nan 0.000 0.464 400 L N 1.909 122.930 121.223 -0.336 0.000 2.343 400 L HA 0.596 4.936 4.340 0.000 0.000 0.275 400 L C -1.910 174.945 176.870 -0.025 0.000 1.056 400 L CA -2.081 52.540 54.840 -0.366 0.000 0.804 400 L CB 0.928 42.500 42.059 -0.811 0.000 1.203 400 L HN 0.596 nan 8.230 nan 0.000 0.440 401 P HA 0.131 nan 4.420 nan 0.000 0.272 401 P C -0.907 176.545 177.300 0.253 0.000 1.240 401 P CA -0.631 62.607 63.100 0.229 0.000 0.791 401 P CB 0.497 32.368 31.700 0.284 0.000 0.978 402 R N 1.946 122.550 120.500 0.174 0.000 2.458 402 R HA 0.179 4.519 4.340 0.000 0.000 0.303 402 R C 0.650 177.012 176.300 0.104 0.000 1.013 402 R CA 0.396 56.577 56.100 0.135 0.000 1.026 402 R CB -0.348 30.010 30.300 0.096 0.000 0.948 402 R HN 0.569 nan 8.270 nan 0.000 0.417 403 R N 1.049 121.598 120.500 0.082 0.000 2.621 403 R HA 0.221 4.561 4.340 0.000 0.000 0.284 403 R C -0.626 175.657 176.300 -0.029 0.000 0.998 403 R CA -0.385 55.700 56.100 -0.025 0.000 0.895 403 R CB 1.614 31.794 30.300 -0.200 0.000 1.195 403 R HN 0.568 nan 8.270 nan 0.000 0.450 404 S N 2.464 118.134 115.700 -0.049 0.000 2.558 404 S HA -0.044 4.426 4.470 0.000 0.000 0.291 404 S C 0.456 175.026 174.600 -0.049 0.000 1.306 404 S CA 0.698 58.876 58.200 -0.038 0.000 1.056 404 S CB 0.162 63.337 63.200 -0.042 0.000 0.836 404 S HN 0.931 nan 8.310 nan 0.000 0.504 405 N N 0.715 119.400 118.700 -0.025 0.000 2.780 405 N HA -0.227 4.513 4.740 0.000 0.000 0.248 405 N C 0.707 176.214 175.510 -0.006 0.000 1.102 405 N CA 0.131 53.168 53.050 -0.021 0.000 0.697 405 N CB -1.490 36.972 38.487 -0.040 0.000 1.028 405 N HN 1.104 nan 8.380 nan 0.000 0.554 406 G N 1.199 110.009 108.800 0.016 0.000 2.651 406 G HA2 -0.359 3.602 3.960 0.000 0.000 0.315 406 G HA3 -0.359 3.602 3.960 0.000 0.000 0.315 406 G C 0.628 175.580 174.900 0.087 0.000 1.258 406 G CA 0.752 45.885 45.100 0.055 0.000 1.002 406 G HN 0.926 nan 8.290 nan 0.000 0.551 407 I N 1.111 121.762 120.570 0.134 0.000 4.082 407 I HA 0.293 4.463 4.170 0.000 0.000 0.337 407 I C 2.227 178.487 176.117 0.237 0.000 1.352 407 I CA 1.128 62.601 61.300 0.289 0.000 1.097 407 I CB -0.209 37.956 38.000 0.275 0.000 1.048 407 I HN 0.639 nan 8.210 nan 0.000 0.393 408 K N -0.231 120.219 120.400 0.083 0.000 2.283 408 K HA -0.122 4.199 4.320 0.000 0.000 0.202 408 K C 0.686 177.300 176.600 0.024 0.000 1.048 408 K CA 1.695 58.005 56.287 0.039 0.000 0.948 408 K CB -0.260 32.244 32.500 0.007 0.000 0.742 408 K HN 0.232 nan 8.250 nan 0.000 0.458 409 D N 0.324 120.695 120.400 -0.049 0.000 2.317 409 D HA 0.008 4.648 4.640 0.000 0.000 0.211 409 D C 0.952 177.214 176.300 -0.062 0.000 0.966 409 D CA 0.564 54.495 54.000 -0.114 0.000 0.876 409 D CB -0.074 40.592 40.800 -0.224 0.000 0.927 409 D HN 0.181 nan 8.370 nan 0.000 0.519 410 F N 1.016 121.044 119.950 0.130 0.000 2.451 410 F HA -0.031 4.496 4.527 0.000 0.000 0.299 410 F C 2.217 178.253 175.800 0.394 0.000 1.101 410 F CA 0.632 58.796 58.000 0.272 0.000 1.436 410 F CB -0.267 38.959 39.000 0.376 0.000 1.074 410 F HN -0.011 nan 8.300 nan 0.000 0.553 411 E N 0.417 120.839 120.200 0.371 0.000 2.070 411 E HA -0.241 4.109 4.350 0.000 0.000 0.197 411 E C 1.577 178.386 176.600 0.348 0.000 1.004 411 E CA 1.607 58.186 56.400 0.298 0.000 0.805 411 E CB -0.046 29.709 29.700 0.091 0.000 0.744 411 E HN 0.297 nan 8.360 nan 0.000 0.451 412 N N 0.053 118.893 118.700 0.233 0.000 2.299 412 N HA -0.023 4.718 4.740 0.000 0.000 0.187 412 N C -0.530 175.115 175.510 0.225 0.000 1.099 412 N CA 0.395 53.559 53.050 0.190 0.000 0.867 412 N CB 0.705 39.247 38.487 0.092 0.000 0.974 412 N HN 0.058 nan 8.380 nan 0.000 0.477 413 D N 0.930 121.490 120.400 0.266 0.000 2.552 413 D HA 0.197 4.838 4.640 0.000 0.000 0.285 413 D C -2.699 173.803 176.300 0.336 0.000 1.206 413 D CA -1.767 52.402 54.000 0.282 0.000 0.826 413 D CB 1.440 42.383 40.800 0.238 0.000 1.179 413 D HN -0.010 nan 8.370 nan 0.000 0.508 414 P HA 0.337 nan 4.420 nan 0.000 0.276 414 P C -2.708 174.603 177.300 0.020 0.000 1.244 414 P CA -1.337 61.846 63.100 0.139 0.000 0.801 414 P CB 0.967 32.570 31.700 -0.162 0.000 1.006 415 P HA 0.308 nan 4.420 nan 0.000 0.281 415 P C -0.140 177.088 177.300 -0.120 0.000 1.281 415 P CA -0.608 62.456 63.100 -0.060 0.000 0.811 415 P CB 0.857 32.507 31.700 -0.083 0.000 1.154 416 L N 0.441 121.648 121.223 -0.026 0.000 2.439 416 L HA 0.129 4.469 4.340 0.000 0.000 0.269 416 L C 1.499 178.340 176.870 -0.048 0.000 1.179 416 L CA -0.068 54.762 54.840 -0.016 0.000 0.828 416 L CB 0.262 42.359 42.059 0.064 0.000 1.106 416 L HN 0.512 nan 8.230 nan 0.000 0.467 417 S N 0.866 116.533 115.700 -0.054 0.000 2.641 417 S HA 0.164 4.635 4.470 0.000 0.000 0.261 417 S C 1.087 175.696 174.600 0.015 0.000 1.257 417 S CA -0.536 57.640 58.200 -0.040 0.000 0.983 417 S CB 1.331 64.507 63.200 -0.039 0.000 0.990 417 S HN 0.589 nan 8.310 nan 0.000 0.572 418 S N -0.260 115.466 115.700 0.043 0.000 2.368 418 S HA -0.130 4.340 4.470 0.000 0.000 0.225 418 S C 2.058 176.696 174.600 0.062 0.000 1.030 418 S CA 1.067 59.295 58.200 0.047 0.000 0.999 418 S CB -0.960 62.274 63.200 0.057 0.000 0.844 418 S HN 0.778 nan 8.310 nan 0.000 0.459 419 C N 1.913 121.258 119.300 0.074 0.000 2.398 419 C HA -0.081 4.379 4.460 0.000 0.000 0.276 419 C C 2.937 178.027 174.990 0.168 0.000 1.222 419 C CA 1.068 60.176 59.018 0.150 0.000 1.746 419 C CB -1.684 26.120 27.740 0.108 0.000 2.039 419 C HN 0.674 nan 8.230 nan 0.000 0.470 420 G N 0.406 109.254 108.800 0.080 0.000 2.513 420 G HA2 -0.270 3.690 3.960 0.000 0.000 0.219 420 G HA3 -0.270 3.690 3.960 0.000 0.000 0.219 420 G C 1.477 176.381 174.900 0.007 0.000 1.160 420 G CA 1.483 46.612 45.100 0.048 0.000 0.767 420 G HN 0.617 nan 8.290 nan 0.000 0.571 421 I N -0.088 120.468 120.570 -0.023 0.000 2.179 421 I HA -0.107 4.063 4.170 0.000 0.000 0.242 421 I C 2.448 178.493 176.117 -0.120 0.000 1.088 421 I CA 1.234 62.422 61.300 -0.187 0.000 1.357 421 I CB -0.338 37.495 38.000 -0.279 0.000 1.051 421 I HN 0.234 nan 8.210 nan 0.000 0.409 422 F N 2.035 121.906 119.950 -0.132 0.000 2.091 422 F HA -0.296 4.231 4.527 0.000 0.000 0.299 422 F C 2.493 178.252 175.800 -0.068 0.000 1.103 422 F CA 1.792 59.731 58.000 -0.103 0.000 1.228 422 F CB -0.768 38.171 39.000 -0.100 0.000 0.984 422 F HN 0.081 nan 8.300 nan 0.000 0.477 423 Q N 0.518 119.997 119.800 -0.536 0.000 2.050 423 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 423 Q C 2.547 178.361 176.000 -0.309 0.000 0.980 423 Q CA 1.732 57.192 55.803 -0.572 0.000 0.840 423 Q CB -0.644 27.958 28.738 -0.227 0.000 0.898 423 Q HN 0.579 nan 8.270 nan 0.000 0.424 424 A N 1.348 124.072 122.820 -0.159 0.000 1.902 424 A HA -0.187 4.133 4.320 0.000 0.000 0.217 424 A C 2.036 179.578 177.584 -0.071 0.000 1.181 424 A CA 1.230 53.228 52.037 -0.064 0.000 0.623 424 A CB -0.382 18.644 19.000 0.044 0.000 0.818 424 A HN 0.195 nan 8.150 nan 0.000 0.443 425 R N -1.235 119.205 120.500 -0.099 0.000 2.081 425 R HA -0.106 4.234 4.340 0.000 0.000 0.235 425 R C 2.102 178.352 176.300 -0.083 0.000 1.131 425 R CA 1.431 57.498 56.100 -0.054 0.000 0.960 425 R CB -0.637 29.641 30.300 -0.036 0.000 0.856 425 R HN 0.480 nan 8.270 nan 0.000 0.436 426 L N 0.806 121.917 121.223 -0.188 0.000 2.083 426 L HA -0.115 4.225 4.340 0.000 0.000 0.209 426 L C 2.292 179.085 176.870 -0.128 0.000 1.083 426 L CA 1.814 56.544 54.840 -0.182 0.000 0.752 426 L CB -0.457 41.370 42.059 -0.386 0.000 0.899 426 L HN 0.123 nan 8.230 nan 0.000 0.433 427 A N -0.778 121.960 122.820 -0.137 0.000 1.873 427 A HA -0.015 4.305 4.320 0.000 0.000 0.215 427 A C 2.350 179.895 177.584 -0.064 0.000 1.186 427 A CA 1.340 53.320 52.037 -0.095 0.000 0.616 427 A CB -1.550 17.395 19.000 -0.092 0.000 0.823 427 A HN 0.491 nan 8.150 nan 0.000 0.442 428 G N -0.304 108.468 108.800 -0.047 0.000 2.491 428 G HA2 -0.341 3.619 3.960 0.000 0.000 0.218 428 G HA3 -0.341 3.619 3.960 0.000 0.000 0.218 428 G C 1.475 176.359 174.900 -0.027 0.000 1.180 428 G CA 1.233 46.318 45.100 -0.026 0.000 0.774 428 G HN 0.665 nan 8.290 nan 0.000 0.562 429 E N 0.510 120.695 120.200 -0.025 0.000 2.130 429 E HA -0.139 4.211 4.350 0.000 0.000 0.196 429 E C 2.732 179.317 176.600 -0.025 0.000 0.998 429 E CA 1.154 57.543 56.400 -0.019 0.000 0.806 429 E CB -0.267 29.426 29.700 -0.013 0.000 0.738 429 E HN 0.380 nan 8.360 nan 0.000 0.459 430 A N 0.745 123.543 122.820 -0.037 0.000 1.930 430 A HA -0.095 4.225 4.320 0.000 0.000 0.217 430 A C 2.179 179.737 177.584 -0.044 0.000 1.175 430 A CA 0.858 52.871 52.037 -0.039 0.000 0.627 430 A CB -0.482 18.488 19.000 -0.050 0.000 0.815 430 A HN 0.289 nan 8.150 nan 0.000 0.443 431 L N -1.090 120.103 121.223 -0.050 0.000 2.046 431 L HA -0.164 4.176 4.340 0.000 0.000 0.208 431 L C 2.542 179.391 176.870 -0.036 0.000 1.077 431 L CA 1.096 55.904 54.840 -0.054 0.000 0.747 431 L CB -0.536 41.488 42.059 -0.058 0.000 0.896 431 L HN 0.453 nan 8.230 nan 0.000 0.432 432 L N 0.178 121.385 121.223 -0.026 0.000 1.989 432 L HA -0.278 4.063 4.340 0.000 0.000 0.211 432 L C 2.032 178.893 176.870 -0.015 0.000 1.071 432 L CA 2.027 56.858 54.840 -0.017 0.000 0.749 432 L CB -0.607 41.446 42.059 -0.011 0.000 0.890 432 L HN 0.199 nan 8.230 nan 0.000 0.431 433 D N -0.942 119.448 120.400 -0.016 0.000 2.182 433 D HA -0.163 4.478 4.640 0.000 0.000 0.201 433 D C 2.426 178.717 176.300 -0.015 0.000 0.986 433 D CA 1.422 55.414 54.000 -0.013 0.000 0.847 433 D CB -0.252 40.540 40.800 -0.012 0.000 0.942 433 D HN 0.580 nan 8.370 nan 0.000 0.467 434 S N -0.888 114.799 115.700 -0.023 0.000 2.474 434 S HA 0.026 4.496 4.470 0.000 0.000 0.235 434 S C 1.928 176.520 174.600 -0.014 0.000 0.997 434 S CA 1.267 59.453 58.200 -0.024 0.000 0.949 434 S CB -0.151 63.023 63.200 -0.043 0.000 0.766 434 S HN 0.363 nan 8.310 nan 0.000 0.517 435 G N 0.545 109.338 108.800 -0.012 0.000 2.205 435 G HA2 -0.303 3.657 3.960 0.000 0.000 0.261 435 G HA3 -0.303 3.657 3.960 0.000 0.000 0.261 435 G C 0.346 175.247 174.900 0.000 0.000 0.980 435 G CA 0.393 45.491 45.100 -0.004 0.000 0.632 435 G HN 1.683 nan 8.290 nan 0.000 0.533 436 V N -1.482 118.429 119.914 -0.006 0.000 3.139 436 V HA 0.600 4.720 4.120 0.000 0.000 0.307 436 V C 0.776 176.876 176.094 0.010 0.000 1.095 436 V CA 0.300 62.602 62.300 0.004 0.000 1.160 436 V CB 1.082 32.895 31.823 -0.016 0.000 1.003 436 V HN 0.577 nan 8.190 nan 0.000 0.489 437 R N 2.338 122.855 120.500 0.028 0.000 2.265 437 R HA 0.641 4.982 4.340 0.000 0.000 0.328 437 R C -1.292 175.033 176.300 0.041 0.000 0.969 437 R CA -0.556 55.562 56.100 0.030 0.000 0.832 437 R CB 1.393 31.714 30.300 0.035 0.000 1.139 437 R HN 0.795 nan 8.270 nan 0.000 0.457 438 V N 4.243 124.174 119.914 0.029 0.000 2.439 438 V HA 0.207 4.327 4.120 0.000 0.000 0.282 438 V C 1.102 177.218 176.094 0.036 0.000 1.039 438 V CA -0.250 62.071 62.300 0.036 0.000 0.913 438 V CB 1.485 33.319 31.823 0.018 0.000 0.983 438 V HN 1.016 nan 8.190 nan 0.000 0.460 439 T N 0.338 114.924 114.554 0.053 0.000 2.959 439 T HA 0.641 4.991 4.350 0.000 0.000 0.254 439 T C 0.291 175.012 174.700 0.035 0.000 1.003 439 T CA 0.487 62.615 62.100 0.046 0.000 0.950 439 T CB 0.622 69.529 68.868 0.065 0.000 1.090 439 T HN 1.100 nan 8.240 nan 0.000 0.503 440 A N 0.874 123.720 122.820 0.043 0.000 2.605 440 A HA 0.710 5.030 4.320 0.000 0.000 0.294 440 A C -1.315 176.270 177.584 0.001 0.000 1.062 440 A CA -0.480 51.555 52.037 -0.004 0.000 0.682 440 A CB 1.570 20.613 19.000 0.072 0.000 1.278 440 A HN 1.163 nan 8.150 nan 0.000 0.410 441 V N -0.901 118.926 119.914 -0.144 0.000 2.686 441 V HA 0.941 5.061 4.120 0.000 0.000 0.306 441 V C -1.468 174.454 176.094 -0.287 0.000 1.065 441 V CA -0.827 61.425 62.300 -0.081 0.000 0.894 441 V CB 1.082 32.870 31.823 -0.058 0.000 1.004 441 V HN 0.777 nan 8.190 nan 0.000 0.424 442 F N 3.234 123.130 119.950 -0.090 0.000 2.522 442 F HA 0.978 5.505 4.527 0.000 0.000 0.324 442 F C 0.554 176.314 175.800 -0.066 0.000 1.077 442 F CA -0.096 57.829 58.000 -0.124 0.000 0.944 442 F CB 2.322 41.251 39.000 -0.118 0.000 1.175 442 F HN 0.996 nan 8.300 nan 0.000 0.468 443 A N 0.961 123.844 122.820 0.105 0.000 2.515 443 A HA 0.626 4.946 4.320 0.000 0.000 0.298 443 A C -0.543 177.087 177.584 0.076 0.000 1.059 443 A CA -0.776 51.302 52.037 0.068 0.000 0.698 443 A CB 1.464 20.474 19.000 0.016 0.000 1.289 443 A HN 0.703 nan 8.150 nan 0.000 0.404 444 S N 1.774 117.529 115.700 0.091 0.000 2.573 444 S HA 0.279 4.750 4.470 0.000 0.000 0.277 444 S C -1.115 173.501 174.600 0.026 0.000 1.346 444 S CA -0.338 57.963 58.200 0.168 0.000 1.034 444 S CB 0.487 63.862 63.200 0.291 0.000 0.879 444 S HN 0.501 nan 8.310 nan 0.000 0.528 445 P HA 0.090 nan 4.420 nan 0.000 0.234 445 P C 0.210 177.176 177.300 -0.557 0.000 1.167 445 P CA 0.395 63.188 63.100 -0.510 0.000 0.763 445 P CB -0.385 30.685 31.700 -1.049 0.000 0.835 446 A N 0.544 123.275 122.820 -0.149 0.000 2.477 446 A HA 0.060 4.381 4.320 0.000 0.000 0.246 446 A C 1.323 178.914 177.584 0.012 0.000 1.078 446 A CA -0.362 51.740 52.037 0.108 0.000 0.770 446 A CB -0.233 19.094 19.000 0.545 0.000 1.011 446 A HN 0.093 nan 8.150 nan 0.000 0.494 447 L N 3.241 124.487 121.223 0.037 0.000 2.079 447 L HA -0.219 4.121 4.340 0.000 0.000 0.210 447 L C 2.666 179.537 176.870 0.002 0.000 1.081 447 L CA 2.571 57.405 54.840 -0.010 0.000 0.752 447 L CB -0.572 41.530 42.059 0.072 0.000 0.896 447 L HN 0.887 nan 8.230 nan 0.000 0.433 448 R N -1.564 118.926 120.500 -0.017 0.000 2.105 448 R HA -0.156 4.184 4.340 0.000 0.000 0.239 448 R C 2.157 178.442 176.300 -0.026 0.000 1.135 448 R CA 1.736 57.789 56.100 -0.079 0.000 0.967 448 R CB -1.778 28.328 30.300 -0.325 0.000 0.861 448 R HN 0.425 nan 8.270 nan 0.000 0.442 449 C N 0.861 120.134 119.300 -0.044 0.000 2.476 449 C HA 0.048 4.509 4.460 0.000 0.000 0.278 449 C C 2.850 177.854 174.990 0.024 0.000 1.274 449 C CA 0.217 59.230 59.018 -0.009 0.000 1.713 449 C CB -0.448 27.252 27.740 -0.067 0.000 2.039 449 C HN 0.341 nan 8.230 nan 0.000 0.484 450 V N 0.761 120.670 119.914 -0.009 0.000 2.407 450 V HA -0.260 3.860 4.120 0.000 0.000 0.248 450 V C 2.459 178.647 176.094 0.158 0.000 1.055 450 V CA 1.825 64.126 62.300 0.002 0.000 1.049 450 V CB -0.899 30.820 31.823 -0.173 0.000 0.662 450 V HN 0.613 nan 8.190 nan 0.000 0.455 451 Q N -0.269 119.641 119.800 0.184 0.000 2.084 451 Q HA -0.177 4.164 4.340 0.000 0.000 0.202 451 Q C 2.402 178.524 176.000 0.202 0.000 0.978 451 Q CA 2.097 58.084 55.803 0.306 0.000 0.844 451 Q CB -0.378 28.534 28.738 0.291 0.000 0.898 451 Q HN 0.646 nan 8.270 nan 0.000 0.426 452 T N 0.950 115.612 114.554 0.179 0.000 2.708 452 T HA -0.185 4.166 4.350 0.000 0.000 0.266 452 T C 1.920 176.685 174.700 0.108 0.000 1.037 452 T CA 1.272 63.471 62.100 0.164 0.000 1.146 452 T CB -0.351 68.592 68.868 0.126 0.000 0.865 452 T HN 0.403 nan 8.240 nan 0.000 0.435 453 A N 1.640 124.506 122.820 0.076 0.000 1.908 453 A HA -0.164 4.156 4.320 0.000 0.000 0.218 453 A C 2.235 179.827 177.584 0.014 0.000 1.181 453 A CA 2.036 54.099 52.037 0.043 0.000 0.627 453 A CB -0.587 18.436 19.000 0.038 0.000 0.818 453 A HN 0.491 nan 8.150 nan 0.000 0.445 454 K N -1.199 119.197 120.400 -0.008 0.000 2.009 454 K HA -0.227 4.093 4.320 0.000 0.000 0.210 454 K C 2.029 178.516 176.600 -0.188 0.000 1.049 454 K CA 1.691 57.884 56.287 -0.158 0.000 0.929 454 K CB -0.369 31.914 32.500 -0.362 0.000 0.714 454 K HN 0.650 nan 8.250 nan 0.000 0.440 455 H N 0.596 119.660 119.070 -0.010 0.000 2.387 455 H HA -0.089 4.467 4.556 0.000 0.000 0.299 455 H C 2.312 177.626 175.328 -0.022 0.000 1.090 455 H CA 1.558 57.594 56.048 -0.021 0.000 1.332 455 H CB -0.245 29.513 29.762 -0.006 0.000 1.386 455 H HN 0.259 nan 8.280 nan 0.000 0.516 456 I N 0.683 121.308 120.570 0.091 0.000 2.163 456 I HA -0.295 3.875 4.170 0.000 0.000 0.243 456 I C 2.522 178.645 176.117 0.011 0.000 1.085 456 I CA 1.118 62.439 61.300 0.035 0.000 1.347 456 I CB -0.338 37.672 38.000 0.018 0.000 1.044 456 I HN 0.125 nan 8.210 nan 0.000 0.408 457 L N 0.240 121.460 121.223 -0.005 0.000 2.046 457 L HA -0.217 4.123 4.340 0.000 0.000 0.208 457 L C 2.500 179.359 176.870 -0.019 0.000 1.077 457 L CA 1.473 56.301 54.840 -0.020 0.000 0.747 457 L CB -0.570 41.467 42.059 -0.036 0.000 0.896 457 L HN 0.259 nan 8.230 nan 0.000 0.432 458 E N -0.332 119.856 120.200 -0.019 0.000 2.160 458 E HA -0.213 4.137 4.350 0.000 0.000 0.195 458 E C 1.998 178.602 176.600 0.006 0.000 0.991 458 E CA 0.927 57.321 56.400 -0.011 0.000 0.810 458 E CB 0.088 29.790 29.700 0.003 0.000 0.742 458 E HN 0.385 nan 8.360 nan 0.000 0.466 459 E N 0.056 120.266 120.200 0.016 0.000 2.299 459 E HA -0.076 4.275 4.350 0.000 0.000 0.193 459 E C 1.663 178.263 176.600 -0.000 0.000 0.998 459 E CA 0.314 56.720 56.400 0.011 0.000 0.851 459 E CB 0.165 29.872 29.700 0.012 0.000 0.795 459 E HN 0.152 nan 8.360 nan 0.000 0.492 460 L N 0.647 121.867 121.223 -0.004 0.000 2.509 460 L HA 0.083 4.424 4.340 0.000 0.000 0.222 460 L C 0.247 177.113 176.870 -0.008 0.000 1.123 460 L CA 0.826 55.661 54.840 -0.008 0.000 0.856 460 L CB -0.350 41.703 42.059 -0.011 0.000 0.985 460 L HN -0.015 nan 8.230 nan 0.000 0.456 461 K N -0.874 119.521 120.400 -0.009 0.000 3.161 461 K HA -0.188 4.132 4.320 0.000 0.000 0.270 461 K C 0.338 176.930 176.600 -0.014 0.000 1.115 461 K CA 0.416 56.697 56.287 -0.010 0.000 0.789 461 K CB -1.648 30.848 32.500 -0.007 0.000 1.256 461 K HN 0.265 nan 8.250 nan 0.000 0.492 462 L N -0.276 120.936 121.223 -0.018 0.000 3.259 462 L HA 0.041 4.382 4.340 0.000 0.000 0.292 462 L C 2.031 178.883 176.870 -0.030 0.000 1.219 462 L CA -0.380 54.447 54.840 -0.021 0.000 1.035 462 L CB 0.261 42.309 42.059 -0.018 0.000 1.424 462 L HN 0.238 nan 8.230 nan 0.000 0.603 463 E N 1.648 121.826 120.200 -0.037 0.000 2.219 463 E HA -0.253 4.097 4.350 0.000 0.000 0.198 463 E C 1.172 177.744 176.600 -0.046 0.000 0.998 463 E CA 1.481 57.849 56.400 -0.052 0.000 0.818 463 E CB 0.004 29.662 29.700 -0.071 0.000 0.741 463 E HN 0.510 nan 8.360 nan 0.000 0.477 464 K N 0.501 120.880 120.400 -0.035 0.000 2.141 464 K HA 0.062 4.382 4.320 0.000 0.000 0.202 464 K C 2.357 178.943 176.600 -0.024 0.000 1.045 464 K CA 0.497 56.767 56.287 -0.028 0.000 0.971 464 K CB 0.036 32.523 32.500 -0.022 0.000 0.795 464 K HN -0.027 nan 8.250 nan 0.000 0.459 465 K N 1.084 121.470 120.400 -0.022 0.000 2.026 465 K HA -0.063 4.258 4.320 0.000 0.000 0.208 465 K C 0.331 176.916 176.600 -0.026 0.000 1.048 465 K CA 0.937 57.213 56.287 -0.019 0.000 0.929 465 K CB 0.061 32.553 32.500 -0.014 0.000 0.713 465 K HN 0.013 nan 8.250 nan 0.000 0.439 466 L N 1.677 122.879 121.223 -0.034 0.000 2.325 466 L HA 0.326 4.666 4.340 0.000 0.000 0.278 466 L C -0.644 176.188 176.870 -0.063 0.000 1.023 466 L CA -0.873 53.937 54.840 -0.050 0.000 0.811 466 L CB 1.834 43.861 42.059 -0.053 0.000 1.249 466 L HN -0.054 nan 8.230 nan 0.000 0.431 467 K N 2.743 123.092 120.400 -0.085 0.000 2.164 467 K HA 0.567 4.887 4.320 0.000 0.000 0.258 467 K C -0.840 175.672 176.600 -0.147 0.000 0.951 467 K CA -0.491 55.743 56.287 -0.089 0.000 0.844 467 K CB 2.131 34.588 32.500 -0.072 0.000 1.099 467 K HN 0.385 nan 8.250 nan 0.000 0.435 468 I N 3.208 123.709 120.570 -0.116 0.000 2.471 468 I HA 0.108 4.278 4.170 0.000 0.000 0.286 468 I C 0.179 176.154 176.117 -0.236 0.000 1.079 468 I CA -0.160 61.047 61.300 -0.156 0.000 1.398 468 I CB 0.516 38.483 38.000 -0.055 0.000 1.403 468 I HN 0.308 nan 8.210 nan 0.000 0.530 469 R N 5.642 125.873 120.500 -0.449 0.000 2.198 469 R HA 0.427 4.767 4.340 0.000 0.000 0.339 469 R C -0.961 175.123 176.300 -0.360 0.000 1.020 469 R CA -0.660 55.062 56.100 -0.630 0.000 0.864 469 R CB 1.229 30.655 30.300 -1.456 0.000 1.105 469 R HN 0.364 nan 8.270 nan 0.000 0.463 470 V N 3.221 123.070 119.914 -0.109 0.000 2.432 470 V HA 0.066 4.187 4.120 0.000 0.000 0.271 470 V C 0.168 176.356 176.094 0.157 0.000 1.046 470 V CA -0.049 62.255 62.300 0.006 0.000 0.945 470 V CB 1.149 32.961 31.823 -0.018 0.000 0.992 470 V HN 0.641 nan 8.190 nan 0.000 0.471 471 E N 7.990 128.295 120.200 0.176 0.000 2.437 471 E HA 0.421 4.771 4.350 0.000 0.000 0.238 471 E C -2.202 174.512 176.600 0.191 0.000 0.969 471 E CA -2.288 54.279 56.400 0.279 0.000 0.759 471 E CB 1.816 31.717 29.700 0.335 0.000 1.283 471 E HN 0.274 nan 8.360 nan 0.000 0.416 472 P HA -0.088 nan 4.420 nan 0.000 0.218 472 P C 1.168 178.600 177.300 0.220 0.000 1.146 472 P CA 1.382 64.569 63.100 0.145 0.000 0.813 472 P CB 0.311 32.073 31.700 0.103 0.000 0.778 473 G N 0.374 109.275 108.800 0.170 0.000 2.501 473 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 473 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 473 G C 1.132 176.118 174.900 0.144 0.000 1.114 473 G CA 0.557 45.736 45.100 0.133 0.000 0.757 473 G HN 0.459 nan 8.290 nan 0.000 0.559 474 I N -3.303 117.388 120.570 0.201 0.000 3.927 474 I HA 0.506 4.676 4.170 0.000 0.000 0.332 474 I C 0.390 176.731 176.117 0.374 0.000 1.485 474 I CA -1.166 60.262 61.300 0.213 0.000 1.131 474 I CB -0.009 38.081 38.000 0.149 0.000 1.092 474 I HN -0.109 nan 8.210 nan 0.000 0.410 475 F N 2.979 123.082 119.950 0.255 0.000 2.435 475 F HA 0.322 4.850 4.527 0.000 0.000 0.316 475 F C 1.122 177.091 175.800 0.281 0.000 1.220 475 F CA -0.215 57.973 58.000 0.313 0.000 1.241 475 F CB 0.545 39.700 39.000 0.259 0.000 1.234 475 F HN 0.128 nan 8.300 nan 0.000 0.569 476 E N 2.709 122.088 120.200 -1.368 0.000 2.459 476 E HA -0.092 4.258 4.350 0.000 0.000 0.264 476 E C -1.189 175.177 176.600 -0.390 0.000 1.055 476 E CA -0.082 55.676 56.400 -1.071 0.000 0.957 476 E CB 0.116 28.891 29.700 -1.541 0.000 0.952 476 E HN 0.502 nan 8.360 nan 0.000 0.448 477 W N 6.590 127.540 121.300 -0.584 0.000 2.443 477 W HA -0.078 4.582 4.660 0.000 0.000 0.335 477 W C 0.495 176.773 176.519 -0.403 0.000 1.382 477 W CA -0.379 56.489 57.345 -0.795 0.000 1.305 477 W CB -0.003 28.581 29.460 -1.460 0.000 1.283 477 W HN 0.644 nan 8.180 nan 0.000 0.567 478 M N 4.946 124.596 119.600 0.083 0.000 2.260 478 M HA -0.255 4.225 4.480 0.000 0.000 0.261 478 M C 1.905 178.026 176.300 -0.299 0.000 1.066 478 M CA 1.774 57.082 55.300 0.013 0.000 1.082 478 M CB -1.246 31.432 32.600 0.131 0.000 1.388 478 M HN 0.527 nan 8.290 nan 0.000 0.419 479 K N -0.080 119.772 120.400 -0.913 0.000 2.152 479 K HA -0.170 4.150 4.320 0.000 0.000 0.206 479 K C 1.017 177.239 176.600 -0.629 0.000 1.048 479 K CA 1.204 56.846 56.287 -1.076 0.000 0.933 479 K CB -0.165 30.947 32.500 -2.312 0.000 0.721 479 K HN 0.347 nan 8.250 nan 0.000 0.447 480 W N 1.949 122.945 121.300 -0.506 0.000 3.269 480 W HA 0.297 4.957 4.660 0.000 0.000 0.413 480 W C -0.061 176.363 176.519 -0.159 0.000 1.057 480 W CA -0.550 56.621 57.345 -0.290 0.000 1.953 480 W CB -0.407 28.909 29.460 -0.240 0.000 1.053 480 W HN 0.065 nan 8.180 nan 0.000 0.753 481 E N -0.178 120.056 120.200 0.057 0.000 2.646 481 E HA 0.759 5.109 4.350 0.000 0.000 0.181 481 E C -0.475 176.159 176.600 0.056 0.000 0.715 481 E CA -0.727 55.731 56.400 0.097 0.000 1.031 481 E CB 0.764 30.576 29.700 0.186 0.000 1.878 481 E HN -0.209 nan 8.360 nan 0.000 0.370 482 A N -0.102 122.754 122.820 0.059 0.000 2.524 482 A HA 0.512 4.833 4.320 0.000 0.000 0.286 482 A C 0.907 178.493 177.584 0.003 0.000 1.203 482 A CA 0.238 52.291 52.037 0.027 0.000 0.736 482 A CB 0.731 19.753 19.000 0.037 0.000 1.322 482 A HN 0.547 nan 8.150 nan 0.000 0.424 483 S N 0.948 116.644 115.700 -0.006 0.000 2.433 483 S HA -0.341 4.129 4.470 0.000 0.000 0.270 483 S C 1.120 175.696 174.600 -0.039 0.000 1.068 483 S CA 2.195 60.383 58.200 -0.019 0.000 1.375 483 S CB -0.967 62.224 63.200 -0.016 0.000 1.255 483 S HN 0.910 nan 8.310 nan 0.000 0.442 484 K N 1.595 121.964 120.400 -0.052 0.000 2.684 484 K HA 0.696 5.016 4.320 0.000 0.000 0.215 484 K C 1.343 177.854 176.600 -0.148 0.000 1.073 484 K CA 0.387 56.621 56.287 -0.088 0.000 1.197 484 K CB 0.144 32.601 32.500 -0.072 0.000 0.955 484 K HN 0.411 nan 8.250 nan 0.000 0.473 485 A N 1.509 124.241 122.820 -0.147 0.000 2.014 485 A HA -0.109 4.212 4.320 0.000 0.000 0.218 485 A C 2.148 179.377 177.584 -0.591 0.000 1.163 485 A CA 1.570 53.471 52.037 -0.227 0.000 0.652 485 A CB -0.671 18.305 19.000 -0.041 0.000 0.808 485 A HN 0.543 nan 8.150 nan 0.000 0.449 486 T N -2.169 112.093 114.554 -0.487 0.000 3.129 486 T HA 0.291 4.641 4.350 0.000 0.000 0.251 486 T C 0.900 175.303 174.700 -0.495 0.000 1.117 486 T CA 0.485 62.204 62.100 -0.636 0.000 1.034 486 T CB -0.323 68.375 68.868 -0.283 0.000 0.968 486 T HN 0.316 nan 8.240 nan 0.000 0.526 487 L N 0.358 121.349 121.223 -0.386 0.000 2.910 487 L HA 0.367 4.708 4.340 0.000 0.000 0.252 487 L C 1.396 178.114 176.870 -0.253 0.000 1.195 487 L CA -0.190 54.502 54.840 -0.247 0.000 1.003 487 L CB -0.029 41.939 42.059 -0.152 0.000 1.328 487 L HN 0.141 nan 8.230 nan 0.000 0.540 488 T N -1.155 113.156 114.554 -0.404 0.000 2.985 488 T HA 0.248 4.599 4.350 0.000 0.000 0.254 488 T C 0.441 175.044 174.700 -0.162 0.000 1.021 488 T CA -0.140 61.800 62.100 -0.267 0.000 0.957 488 T CB 0.115 68.846 68.868 -0.228 0.000 1.047 488 T HN -0.112 nan 8.240 nan 0.000 0.511 489 F N 1.566 121.444 119.950 -0.120 0.000 2.444 489 F HA 0.434 4.961 4.527 0.000 0.000 0.331 489 F C 0.572 176.295 175.800 -0.127 0.000 1.167 489 F CA -2.229 55.695 58.000 -0.127 0.000 1.262 489 F CB -0.057 38.858 39.000 -0.142 0.000 1.196 489 F HN -0.098 nan 8.300 nan 0.000 0.583 490 L N 0.931 122.212 121.223 0.097 0.000 2.417 490 L HA 0.272 4.612 4.340 0.000 0.000 0.268 490 L C 0.705 177.571 176.870 -0.007 0.000 1.158 490 L CA -0.090 54.740 54.840 -0.018 0.000 0.819 490 L CB 0.634 42.635 42.059 -0.095 0.000 1.112 490 L HN 0.774 nan 8.230 nan 0.000 0.458 491 T N -0.513 114.032 114.554 -0.015 0.000 2.899 491 T HA 0.365 4.715 4.350 0.000 0.000 0.284 491 T C 1.365 176.051 174.700 -0.023 0.000 1.004 491 T CA -0.759 61.337 62.100 -0.007 0.000 1.043 491 T CB 0.651 69.519 68.868 -0.000 0.000 1.013 491 T HN 0.335 nan 8.240 nan 0.000 0.518 492 L N 1.014 122.229 121.223 -0.012 0.000 2.051 492 L HA -0.114 4.226 4.340 0.000 0.000 0.214 492 L C 2.714 179.587 176.870 0.004 0.000 1.076 492 L CA 1.840 56.675 54.840 -0.008 0.000 0.758 492 L CB -1.176 40.889 42.059 0.011 0.000 0.890 492 L HN 0.721 nan 8.230 nan 0.000 0.433 493 E N -0.029 120.176 120.200 0.009 0.000 2.038 493 E HA -0.225 4.125 4.350 0.000 0.000 0.195 493 E C 2.142 178.756 176.600 0.022 0.000 1.000 493 E CA 1.541 57.951 56.400 0.017 0.000 0.803 493 E CB -0.361 29.348 29.700 0.014 0.000 0.750 493 E HN 0.528 nan 8.360 nan 0.000 0.448 494 E N 0.435 120.641 120.200 0.010 0.000 2.118 494 E HA -0.181 4.169 4.350 0.000 0.000 0.195 494 E C 2.171 178.786 176.600 0.025 0.000 0.992 494 E CA 0.904 57.312 56.400 0.013 0.000 0.804 494 E CB -0.206 29.488 29.700 -0.010 0.000 0.741 494 E HN 0.237 nan 8.360 nan 0.000 0.458 495 L N 0.718 121.933 121.223 -0.012 0.000 2.027 495 L HA -0.173 4.167 4.340 0.000 0.000 0.206 495 L C 2.554 179.526 176.870 0.169 0.000 1.074 495 L CA 0.967 55.799 54.840 -0.014 0.000 0.745 495 L CB -0.317 41.656 42.059 -0.145 0.000 0.898 495 L HN 0.013 nan 8.230 nan 0.000 0.433 496 K N 0.754 121.215 120.400 0.102 0.000 2.074 496 K HA -0.222 4.099 4.320 0.000 0.000 0.209 496 K C 1.911 178.571 176.600 0.100 0.000 1.048 496 K CA 1.673 58.019 56.287 0.099 0.000 0.926 496 K CB -0.110 32.424 32.500 0.056 0.000 0.713 496 K HN 0.294 nan 8.250 nan 0.000 0.444 497 E N -0.974 119.279 120.200 0.088 0.000 2.106 497 E HA -0.097 4.254 4.350 0.000 0.000 0.192 497 E C 1.553 178.220 176.600 0.112 0.000 0.984 497 E CA 0.988 57.436 56.400 0.081 0.000 0.806 497 E CB -0.109 29.629 29.700 0.063 0.000 0.750 497 E HN 0.400 nan 8.360 nan 0.000 0.458 498 A N 1.180 124.106 122.820 0.176 0.000 2.235 498 A HA -0.046 4.274 4.320 0.000 0.000 0.208 498 A C 0.686 178.422 177.584 0.253 0.000 1.172 498 A CA 0.665 52.854 52.037 0.254 0.000 0.786 498 A CB -0.338 18.870 19.000 0.347 0.000 0.804 498 A HN 0.379 nan 8.150 nan 0.000 0.479 499 N N -2.692 116.116 118.700 0.180 0.000 2.920 499 N HA -0.158 4.582 4.740 0.000 0.000 0.247 499 N C -1.217 174.212 175.510 -0.135 0.000 1.123 499 N CA 0.366 53.422 53.050 0.009 0.000 0.711 499 N CB -2.312 36.133 38.487 -0.069 0.000 1.065 499 N HN 0.244 nan 8.380 nan 0.000 0.554 500 F N 0.762 120.695 119.950 -0.028 0.000 2.361 500 F HA 0.367 4.894 4.527 0.000 0.000 0.364 500 F C 1.149 176.924 175.800 -0.042 0.000 1.117 500 F CA -1.027 56.946 58.000 -0.046 0.000 1.071 500 F CB 1.071 40.044 39.000 -0.044 0.000 1.188 500 F HN 0.076 nan 8.300 nan 0.000 0.464 501 N N 3.836 122.570 118.700 0.057 0.000 2.814 501 N HA 0.056 4.796 4.740 0.000 0.000 0.304 501 N C -0.585 174.942 175.510 0.028 0.000 1.211 501 N CA -0.138 52.928 53.050 0.026 0.000 1.158 501 N CB -0.259 38.218 38.487 -0.017 0.000 1.458 501 N HN 0.356 nan 8.380 nan 0.000 0.519 502 V N -0.639 119.306 119.914 0.052 0.000 2.834 502 V HA 0.308 4.429 4.120 0.000 0.000 0.301 502 V C 0.571 176.664 176.094 -0.002 0.000 1.066 502 V CA -1.003 61.306 62.300 0.016 0.000 1.052 502 V CB 1.301 33.136 31.823 0.020 0.000 1.021 502 V HN 0.291 nan 8.190 nan 0.000 0.480 503 D N 2.565 122.951 120.400 -0.024 0.000 2.352 503 D HA 0.235 4.875 4.640 0.000 0.000 0.245 503 D C 0.874 177.202 176.300 0.047 0.000 1.224 503 D CA 0.038 54.037 54.000 -0.001 0.000 0.879 503 D CB 1.172 41.953 40.800 -0.033 0.000 1.057 503 D HN 0.666 nan 8.370 nan 0.000 0.491 504 L N 2.677 123.924 121.223 0.039 0.000 2.465 504 L HA -0.031 4.309 4.340 0.000 0.000 0.224 504 L C 1.385 178.285 176.870 0.050 0.000 1.145 504 L CA 0.541 55.406 54.840 0.042 0.000 0.834 504 L CB 0.107 42.183 42.059 0.028 0.000 0.944 504 L HN 0.294 nan 8.230 nan 0.000 0.451 505 D N -1.404 119.033 120.400 0.062 0.000 2.355 505 D HA -0.056 4.584 4.640 0.000 0.000 0.206 505 D C 0.502 176.849 176.300 0.079 0.000 1.010 505 D CA 0.038 54.071 54.000 0.056 0.000 0.875 505 D CB 0.230 41.058 40.800 0.047 0.000 0.966 505 D HN 0.120 nan 8.370 nan 0.000 0.512 506 Y N 2.954 123.251 120.300 -0.005 0.000 2.805 506 Y HA -0.050 4.500 4.550 0.000 0.000 0.331 506 Y C 0.312 176.226 175.900 0.023 0.000 1.241 506 Y CA 0.116 58.220 58.100 0.007 0.000 1.546 506 Y CB 0.217 38.669 38.460 -0.013 0.000 1.248 506 Y HN -0.326 nan 8.280 nan 0.000 0.559 507 R N 8.751 128.904 120.500 -0.579 0.000 2.205 507 R HA 0.252 4.593 4.340 0.000 0.000 0.342 507 R C -2.361 173.487 176.300 -0.753 0.000 1.058 507 R CA -1.873 53.943 56.100 -0.475 0.000 0.904 507 R CB 0.453 30.597 30.300 -0.261 0.000 1.089 507 R HN 0.527 nan 8.270 nan 0.000 0.471 508 P HA -0.008 nan 4.420 nan 0.000 0.268 508 P C 0.134 177.362 177.300 -0.120 0.000 1.205 508 P CA 0.099 63.074 63.100 -0.208 0.000 0.771 508 P CB 1.078 32.797 31.700 0.031 0.000 0.858 509 A N 3.013 125.821 122.820 -0.021 0.000 2.125 509 A HA -0.040 4.280 4.320 0.000 0.000 0.219 509 A C 0.885 178.469 177.584 0.000 0.000 1.156 509 A CA 1.226 53.257 52.037 -0.010 0.000 0.671 509 A CB -0.699 18.311 19.000 0.018 0.000 0.794 509 A HN 0.533 nan 8.150 nan 0.000 0.459 510 L N -0.607 120.632 121.223 0.026 0.000 2.676 510 L HA 0.449 4.789 4.340 0.000 0.000 0.262 510 L C -3.059 173.840 176.870 0.049 0.000 0.965 510 L CA -1.776 53.084 54.840 0.035 0.000 0.920 510 L CB 2.053 44.143 42.059 0.052 0.000 1.260 510 L HN -0.177 nan 8.230 nan 0.000 0.422 511 P HA 0.268 nan 4.420 nan 0.000 0.272 511 P C 0.158 177.490 177.300 0.053 0.000 1.223 511 P CA -0.395 62.726 63.100 0.034 0.000 0.784 511 P CB 0.582 32.291 31.700 0.014 0.000 0.923 512 R N 1.609 122.148 120.500 0.066 0.000 2.113 512 R HA -0.223 4.117 4.340 0.000 0.000 0.244 512 R C 1.702 178.037 176.300 0.057 0.000 1.142 512 R CA 2.330 58.490 56.100 0.098 0.000 0.953 512 R CB -2.268 28.119 30.300 0.145 0.000 0.860 512 R HN 0.591 nan 8.270 nan 0.000 0.438 513 C N 0.147 119.465 119.300 0.030 0.000 2.449 513 C HA 0.220 4.680 4.460 0.000 0.000 0.283 513 C C 2.303 177.301 174.990 0.014 0.000 1.453 513 C CA 0.053 59.075 59.018 0.007 0.000 1.779 513 C CB -0.765 26.974 27.740 -0.001 0.000 1.779 513 C HN 0.406 nan 8.230 nan 0.000 0.546 514 S N 0.807 116.524 115.700 0.028 0.000 2.522 514 S HA 0.199 4.669 4.470 0.000 0.000 0.227 514 S C 0.606 175.234 174.600 0.047 0.000 0.986 514 S CA 0.117 58.335 58.200 0.030 0.000 0.929 514 S CB -0.371 62.846 63.200 0.028 0.000 0.769 514 S HN 0.670 nan 8.310 nan 0.000 0.529 515 L N 2.527 123.787 121.223 0.062 0.000 2.500 515 L HA 0.174 4.515 4.340 0.000 0.000 0.272 515 L C 0.061 176.974 176.870 0.071 0.000 1.149 515 L CA 0.274 55.172 54.840 0.095 0.000 0.897 515 L CB 0.110 42.242 42.059 0.122 0.000 1.178 515 L HN 0.171 nan 8.230 nan 0.000 0.473 516 M N 6.876 126.527 119.600 0.084 0.000 2.108 516 M HA 0.198 4.679 4.480 0.000 0.000 0.347 516 M C -1.495 174.847 176.300 0.071 0.000 1.326 516 M CA -1.580 53.758 55.300 0.063 0.000 1.126 516 M CB 1.090 33.726 32.600 0.058 0.000 1.606 516 M HN 0.279 nan 8.290 nan 0.000 0.462 517 P HA 0.009 nan 4.420 nan 0.000 0.279 517 P C 0.055 177.364 177.300 0.016 0.000 1.451 517 P CA 0.593 63.711 63.100 0.029 0.000 0.783 517 P CB -0.022 31.680 31.700 0.003 0.000 1.490 518 A N -0.596 122.245 122.820 0.035 0.000 2.504 518 A HA 0.138 4.458 4.320 0.000 0.000 0.263 518 A C 0.519 178.148 177.584 0.074 0.000 0.885 518 A CA -0.421 51.633 52.037 0.029 0.000 1.086 518 A CB -0.296 18.717 19.000 0.021 0.000 1.203 518 A HN 0.260 nan 8.150 nan 0.000 0.496 519 E N 1.182 121.455 120.200 0.123 0.000 2.437 519 E HA 0.346 4.696 4.350 0.000 0.000 0.263 519 E C 0.390 177.166 176.600 0.293 0.000 1.030 519 E CA 0.387 56.899 56.400 0.187 0.000 0.934 519 E CB 0.434 30.270 29.700 0.226 0.000 0.943 519 E HN 0.416 nan 8.360 nan 0.000 0.444 520 S N 2.198 118.033 115.700 0.224 0.000 2.645 520 S HA -0.012 4.458 4.470 0.000 0.000 0.266 520 S C 0.732 175.461 174.600 0.216 0.000 1.258 520 S CA -0.587 57.774 58.200 0.268 0.000 0.990 520 S CB 0.582 63.864 63.200 0.137 0.000 0.967 520 S HN 0.688 nan 8.310 nan 0.000 0.556 521 Y N 1.592 121.907 120.300 0.026 0.000 2.151 521 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 521 Y C 1.469 177.118 175.900 -0.419 0.000 1.166 521 Y CA 2.499 60.231 58.100 -0.614 0.000 1.163 521 Y CB -0.950 37.191 38.460 -0.531 0.000 0.974 521 Y HN 0.820 nan 8.280 nan 0.000 0.511 522 D N -0.663 119.555 120.400 -0.302 0.000 2.178 522 D HA -0.171 4.469 4.640 0.000 0.000 0.202 522 D C 2.076 178.189 176.300 -0.311 0.000 0.974 522 D CA 1.457 55.246 54.000 -0.353 0.000 0.841 522 D CB -0.155 40.561 40.800 -0.139 0.000 0.953 522 D HN 0.531 nan 8.370 nan 0.000 0.478 523 Q N -0.529 119.160 119.800 -0.186 0.000 2.046 523 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 523 Q C 1.878 177.770 176.000 -0.180 0.000 0.975 523 Q CA 0.962 56.688 55.803 -0.128 0.000 0.836 523 Q CB -0.288 28.439 28.738 -0.020 0.000 0.896 523 Q HN 0.438 nan 8.270 nan 0.000 0.428 524 Y N 1.830 121.917 120.300 -0.354 0.000 2.081 524 Y HA -0.285 4.265 4.550 0.000 0.000 0.280 524 Y C 2.178 177.798 175.900 -0.465 0.000 1.163 524 Y CA 1.858 59.703 58.100 -0.425 0.000 1.135 524 Y CB -0.561 37.415 38.460 -0.807 0.000 0.970 524 Y HN 0.014 nan 8.280 nan 0.000 0.498 525 V N -1.154 118.214 119.914 -0.909 0.000 2.626 525 V HA -0.136 3.984 4.120 0.000 0.000 0.252 525 V C 2.086 177.836 176.094 -0.573 0.000 1.067 525 V CA 2.092 63.856 62.300 -0.894 0.000 1.081 525 V CB -0.892 30.400 31.823 -0.885 0.000 0.686 525 V HN 0.417 nan 8.190 nan 0.000 0.468 526 E N 2.214 122.154 120.200 -0.434 0.000 2.046 526 E HA -0.193 4.158 4.350 0.000 0.000 0.190 526 E C 2.361 178.811 176.600 -0.250 0.000 0.982 526 E CA 1.902 58.131 56.400 -0.286 0.000 0.800 526 E CB -0.454 29.120 29.700 -0.209 0.000 0.756 526 E HN 0.789 nan 8.360 nan 0.000 0.449 527 R N -0.279 120.074 120.500 -0.245 0.000 2.105 527 R HA -0.106 4.234 4.340 0.000 0.000 0.239 527 R C 2.243 178.417 176.300 -0.210 0.000 1.135 527 R CA 1.705 57.700 56.100 -0.175 0.000 0.967 527 R CB -1.175 29.066 30.300 -0.098 0.000 0.861 527 R HN 0.219 nan 8.270 nan 0.000 0.442 528 C N 0.754 119.838 119.300 -0.359 0.000 2.446 528 C HA 0.115 4.575 4.460 0.000 0.000 0.277 528 C C 3.160 177.996 174.990 -0.257 0.000 1.275 528 C CA 0.802 59.618 59.018 -0.336 0.000 1.727 528 C CB -0.892 26.530 27.740 -0.530 0.000 2.010 528 C HN 0.760 nan 8.230 nan 0.000 0.486 529 A N 0.252 122.911 122.820 -0.268 0.000 1.902 529 A HA -0.097 4.224 4.320 0.000 0.000 0.217 529 A C 2.272 179.757 177.584 -0.166 0.000 1.181 529 A CA 2.027 53.937 52.037 -0.212 0.000 0.623 529 A CB -0.751 18.127 19.000 -0.204 0.000 0.818 529 A HN 0.358 nan 8.150 nan 0.000 0.443 530 V N 0.234 120.058 119.914 -0.149 0.000 2.407 530 V HA -0.229 3.891 4.120 0.000 0.000 0.248 530 V C 2.769 178.806 176.094 -0.096 0.000 1.055 530 V CA 2.371 64.606 62.300 -0.108 0.000 1.049 530 V CB -0.719 31.049 31.823 -0.090 0.000 0.662 530 V HN 0.590 nan 8.190 nan 0.000 0.455 531 S N -0.773 114.865 115.700 -0.103 0.000 2.371 531 S HA -0.109 4.362 4.470 0.000 0.000 0.224 531 S C 1.989 176.512 174.600 -0.128 0.000 1.029 531 S CA 1.212 59.364 58.200 -0.081 0.000 0.978 531 S CB -0.296 62.873 63.200 -0.050 0.000 0.833 531 S HN 0.346 nan 8.310 nan 0.000 0.466 532 M N 1.671 121.171 119.600 -0.167 0.000 2.117 532 M HA -0.030 4.450 4.480 0.000 0.000 0.262 532 M C 2.446 178.627 176.300 -0.199 0.000 1.065 532 M CA 1.469 56.638 55.300 -0.219 0.000 1.114 532 M CB -2.183 30.274 32.600 -0.239 0.000 1.361 532 M HN 0.436 nan 8.290 nan 0.000 0.408 533 G N -0.203 108.506 108.800 -0.151 0.000 2.586 533 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 533 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 533 G C 1.404 176.258 174.900 -0.076 0.000 1.216 533 G CA 1.381 46.418 45.100 -0.104 0.000 0.786 533 G HN 0.590 nan 8.290 nan 0.000 0.583 534 Q N -0.073 119.688 119.800 -0.064 0.000 2.096 534 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 534 Q C 2.616 178.601 176.000 -0.025 0.000 0.982 534 Q CA 1.459 57.247 55.803 -0.026 0.000 0.850 534 Q CB -0.241 28.494 28.738 -0.005 0.000 0.901 534 Q HN 0.617 nan 8.270 nan 0.000 0.422 535 I N 0.357 120.851 120.570 -0.127 0.000 2.179 535 I HA -0.308 3.862 4.170 0.000 0.000 0.242 535 I C 2.200 178.228 176.117 -0.147 0.000 1.088 535 I CA 1.153 62.285 61.300 -0.281 0.000 1.357 535 I CB -0.268 37.315 38.000 -0.695 0.000 1.051 535 I HN 0.273 nan 8.210 nan 0.000 0.409 536 I N 0.926 121.417 120.570 -0.132 0.000 2.335 536 I HA -0.295 3.876 4.170 0.000 0.000 0.251 536 I C 1.601 177.749 176.117 0.052 0.000 1.129 536 I CA 1.285 62.567 61.300 -0.030 0.000 1.402 536 I CB -0.474 37.494 38.000 -0.054 0.000 1.069 536 I HN 0.332 nan 8.210 nan 0.000 0.424 537 N N -0.071 118.649 118.700 0.034 0.000 2.280 537 N HA 0.032 4.772 4.740 0.000 0.000 0.192 537 N C 0.143 175.700 175.510 0.079 0.000 1.109 537 N CA 0.333 53.417 53.050 0.057 0.000 0.855 537 N CB 0.223 38.733 38.487 0.037 0.000 0.974 537 N HN 0.202 nan 8.380 nan 0.000 0.482 538 T N 2.268 116.887 114.554 0.109 0.000 2.978 538 T HA 0.094 4.444 4.350 0.000 0.000 0.278 538 T C 0.709 175.502 174.700 0.155 0.000 0.945 538 T CA -0.220 61.981 62.100 0.169 0.000 1.070 538 T CB -0.818 68.235 68.868 0.309 0.000 0.948 538 T HN 0.454 nan 8.240 nan 0.000 0.617 539 C N 3.582 122.950 119.300 0.115 0.000 3.004 539 C HA -0.075 4.385 4.460 0.000 0.000 0.267 539 C C -1.974 173.073 174.990 0.095 0.000 1.211 539 C CA -1.939 57.136 59.018 0.094 0.000 2.485 539 C CB -2.199 25.594 27.740 0.089 0.000 1.539 539 C HN 0.589 nan 8.230 nan 0.000 0.462 540 P HA 0.315 nan 4.420 nan 0.000 0.252 540 P C 0.244 177.582 177.300 0.064 0.000 1.727 540 P CA 0.907 64.061 63.100 0.090 0.000 1.134 540 P CB 1.238 32.992 31.700 0.089 0.000 1.876 541 Q N 1.388 121.226 119.800 0.063 0.000 2.299 541 Q HA 0.028 4.368 4.340 0.000 0.000 0.170 541 Q C -0.437 175.587 176.000 0.041 0.000 0.664 541 Q CA 0.054 55.882 55.803 0.041 0.000 0.895 541 Q CB 0.083 28.843 28.738 0.037 0.000 1.203 541 Q HN 0.334 nan 8.270 nan 0.000 0.382 542 D N 2.239 122.671 120.400 0.053 0.000 2.629 542 D HA -0.127 4.513 4.640 0.000 0.000 0.228 542 D C 0.201 176.533 176.300 0.054 0.000 1.127 542 D CA 0.474 54.505 54.000 0.052 0.000 0.855 542 D CB 0.590 41.428 40.800 0.063 0.000 1.180 542 D HN 0.242 nan 8.370 nan 0.000 0.484 543 M N 2.021 121.647 119.600 0.042 0.000 2.719 543 M HA 0.237 4.717 4.480 0.000 0.000 0.247 543 M C 0.776 177.111 176.300 0.059 0.000 1.287 543 M CA -0.329 54.994 55.300 0.038 0.000 1.004 543 M CB -0.234 32.379 32.600 0.021 0.000 1.514 543 M HN 0.538 nan 8.290 nan 0.000 0.462 544 G N 0.074 108.922 108.800 0.080 0.000 2.887 544 G HA2 0.771 4.731 3.960 0.000 0.000 0.277 544 G HA3 0.771 4.731 3.960 0.000 0.000 0.277 544 G C -0.625 174.361 174.900 0.142 0.000 1.346 544 G CA -0.713 44.445 45.100 0.097 0.000 1.058 544 G HN 0.287 nan 8.290 nan 0.000 0.535 545 I N 0.406 121.066 120.570 0.150 0.000 2.353 545 I HA 0.300 4.470 4.170 0.000 0.000 0.293 545 I C -0.041 176.176 176.117 0.167 0.000 0.992 545 I CA -0.246 61.175 61.300 0.201 0.000 1.268 545 I CB 1.952 40.058 38.000 0.177 0.000 1.387 545 I HN 0.184 nan 8.210 nan 0.000 0.478 546 T N 6.856 121.529 114.554 0.199 0.000 2.794 546 T HA 0.484 4.835 4.350 0.000 0.000 0.280 546 T C -0.375 174.429 174.700 0.173 0.000 0.987 546 T CA -0.513 61.702 62.100 0.192 0.000 0.993 546 T CB 1.158 70.158 68.868 0.221 0.000 0.939 546 T HN 0.072 nan 8.240 nan 0.000 0.449 547 L N 4.147 125.464 121.223 0.157 0.000 2.289 547 L HA 0.474 4.814 4.340 0.000 0.000 0.285 547 L C -0.208 176.753 176.870 0.152 0.000 1.049 547 L CA -0.467 54.443 54.840 0.116 0.000 0.804 547 L CB 0.898 42.998 42.059 0.069 0.000 1.195 547 L HN 0.560 nan 8.230 nan 0.000 0.428 548 I N 5.053 125.685 120.570 0.103 0.000 2.428 548 I HA 0.240 4.410 4.170 0.000 0.000 0.279 548 I C -0.313 175.844 176.117 0.067 0.000 1.040 548 I CA -0.446 60.910 61.300 0.094 0.000 1.171 548 I CB 1.259 39.279 38.000 0.033 0.000 1.312 548 I HN 0.098 nan 8.210 nan 0.000 0.470 549 V N 5.422 125.376 119.914 0.067 0.000 2.368 549 V HA 0.500 4.620 4.120 0.000 0.000 0.266 549 V C 0.568 176.670 176.094 0.014 0.000 1.045 549 V CA 0.279 62.600 62.300 0.035 0.000 0.899 549 V CB 1.088 32.932 31.823 0.036 0.000 1.006 549 V HN 0.903 nan 8.190 nan 0.000 0.470 550 S N 3.287 118.974 115.700 -0.022 0.000 3.576 550 S HA 0.549 5.019 4.470 0.000 0.000 0.321 550 S C -0.893 173.592 174.600 -0.192 0.000 1.174 550 S CA -0.608 57.546 58.200 -0.078 0.000 1.102 550 S CB 1.226 64.483 63.200 0.094 0.000 1.467 550 S HN 0.770 nan 8.310 nan 0.000 0.701 551 H N 0.316 119.472 119.070 0.143 0.000 2.693 551 H HA 0.474 5.030 4.556 0.000 0.000 0.348 551 H C 1.214 176.572 175.328 0.050 0.000 1.222 551 H CA -0.378 55.742 56.048 0.121 0.000 1.270 551 H CB 1.104 30.959 29.762 0.156 0.000 1.798 551 H HN 0.519 nan 8.280 nan 0.000 0.592 552 S N 0.758 116.529 115.700 0.119 0.000 2.380 552 S HA -0.261 4.210 4.470 0.000 0.000 0.229 552 S C 2.244 176.919 174.600 0.125 0.000 1.050 552 S CA 2.335 60.562 58.200 0.045 0.000 1.100 552 S CB -0.482 62.706 63.200 -0.019 0.000 0.984 552 S HN 0.768 nan 8.310 nan 0.000 0.434 553 S N 2.301 118.149 115.700 0.247 0.000 2.420 553 S HA -0.081 4.390 4.470 0.000 0.000 0.237 553 S C 1.939 176.817 174.600 0.464 0.000 1.023 553 S CA 1.006 59.445 58.200 0.397 0.000 0.991 553 S CB -0.650 62.957 63.200 0.679 0.000 0.792 553 S HN 0.583 nan 8.310 nan 0.000 0.488 554 A N 1.540 124.572 122.820 0.354 0.000 1.969 554 A HA 0.171 4.491 4.320 0.000 0.000 0.218 554 A C 2.089 179.773 177.584 0.166 0.000 1.169 554 A CA 1.138 53.331 52.037 0.259 0.000 0.635 554 A CB -0.731 18.399 19.000 0.216 0.000 0.810 554 A HN 0.471 nan 8.150 nan 0.000 0.445 555 L N -0.465 120.842 121.223 0.139 0.000 2.265 555 L HA -0.146 4.195 4.340 0.000 0.000 0.215 555 L C 1.922 178.861 176.870 0.115 0.000 1.117 555 L CA 2.077 56.974 54.840 0.095 0.000 0.782 555 L CB -0.392 41.704 42.059 0.060 0.000 0.914 555 L HN 0.525 nan 8.230 nan 0.000 0.441 556 D N -1.801 118.717 120.400 0.196 0.000 2.566 556 D HA -0.084 4.557 4.640 0.000 0.000 0.253 556 D C 2.224 178.636 176.300 0.187 0.000 0.992 556 D CA 0.929 55.071 54.000 0.236 0.000 0.940 556 D CB 0.113 41.156 40.800 0.405 0.000 1.095 556 D HN 0.166 nan 8.370 nan 0.000 0.480 557 S N -1.092 114.753 115.700 0.242 0.000 2.507 557 S HA -0.078 4.393 4.470 0.000 0.000 0.235 557 S C 1.638 176.179 174.600 -0.098 0.000 0.988 557 S CA 0.511 58.713 58.200 0.003 0.000 0.944 557 S CB -0.488 62.686 63.200 -0.042 0.000 0.762 557 S HN 0.404 nan 8.310 nan 0.000 0.526 558 C N 1.441 120.721 119.300 -0.032 0.000 3.183 558 C HA 0.375 4.835 4.460 0.000 0.000 0.285 558 C C 2.460 177.377 174.990 -0.122 0.000 1.313 558 C CA 0.242 59.204 59.018 -0.093 0.000 1.711 558 C CB -0.705 27.001 27.740 -0.056 0.000 2.135 558 C HN 0.870 nan 8.230 nan 0.000 0.651 559 T N -2.179 112.327 114.554 -0.079 0.000 3.056 559 T HA 0.080 4.430 4.350 0.000 0.000 0.243 559 T C 1.852 176.495 174.700 -0.095 0.000 0.995 559 T CA 0.039 62.080 62.100 -0.098 0.000 1.091 559 T CB -0.204 68.645 68.868 -0.031 0.000 0.990 559 T HN 0.297 nan 8.240 nan 0.000 0.464 560 R N 1.992 122.459 120.500 -0.055 0.000 2.112 560 R HA -0.056 4.284 4.340 0.000 0.000 0.242 560 R C -0.617 175.633 176.300 -0.084 0.000 1.137 560 R CA 2.234 58.306 56.100 -0.048 0.000 0.944 560 R CB -1.567 28.715 30.300 -0.029 0.000 0.857 560 R HN 0.377 nan 8.270 nan 0.000 0.435 561 P HA -0.161 nan 4.420 nan 0.000 0.214 561 P C 1.120 178.328 177.300 -0.153 0.000 1.163 561 P CA 1.179 64.194 63.100 -0.142 0.000 0.889 561 P CB -0.043 31.550 31.700 -0.178 0.000 0.790 562 L N -1.430 119.644 121.223 -0.248 0.000 2.043 562 L HA -0.180 4.161 4.340 0.000 0.000 0.212 562 L C 2.284 179.102 176.870 -0.088 0.000 1.075 562 L CA 1.762 56.377 54.840 -0.376 0.000 0.752 562 L CB -1.602 40.013 42.059 -0.739 0.000 0.891 562 L HN -0.039 nan 8.230 nan 0.000 0.432 563 L N -0.663 120.538 121.223 -0.037 0.000 2.610 563 L HA 0.091 4.431 4.340 0.000 0.000 0.232 563 L C 1.489 178.381 176.870 0.038 0.000 1.149 563 L CA 0.509 55.378 54.840 0.048 0.000 0.872 563 L CB -0.894 41.181 42.059 0.027 0.000 0.992 563 L HN 0.543 nan 8.230 nan 0.000 0.447 564 G N 0.750 109.556 108.800 0.010 0.000 2.225 564 G HA2 -0.288 3.672 3.960 0.000 0.000 0.267 564 G HA3 -0.288 3.672 3.960 0.000 0.000 0.267 564 G C 0.175 175.071 174.900 -0.007 0.000 1.024 564 G CA 0.068 45.169 45.100 0.003 0.000 0.784 564 G HN 0.273 nan 8.290 nan 0.000 0.507 565 L N 1.051 122.265 121.223 -0.015 0.000 2.379 565 L HA 0.493 4.833 4.340 0.000 0.000 0.269 565 L C -1.175 175.678 176.870 -0.028 0.000 1.084 565 L CA -2.155 52.678 54.840 -0.012 0.000 0.802 565 L CB 1.127 43.186 42.059 -0.000 0.000 1.175 565 L HN -0.001 nan 8.230 nan 0.000 0.448 566 P HA 0.249 nan 4.420 nan 0.000 0.274 566 P C -2.650 174.631 177.300 -0.032 0.000 1.231 566 P CA -1.599 61.481 63.100 -0.034 0.000 0.790 566 P CB -0.114 31.575 31.700 -0.018 0.000 0.951 567 P HA 0.074 nan 4.420 nan 0.000 0.264 567 P C 0.362 177.686 177.300 0.041 0.000 1.183 567 P CA 0.443 63.508 63.100 -0.059 0.000 0.763 567 P CB 0.310 31.919 31.700 -0.152 0.000 0.807 568 R N 1.797 122.355 120.500 0.098 0.000 2.784 568 R HA 0.044 4.384 4.340 0.000 0.000 0.266 568 R C 0.851 177.228 176.300 0.128 0.000 1.044 568 R CA -0.237 55.943 56.100 0.133 0.000 1.151 568 R CB 0.223 30.653 30.300 0.217 0.000 1.037 568 R HN 0.510 nan 8.270 nan 0.000 0.478 569 E N 1.380 121.624 120.200 0.073 0.000 2.452 569 E HA -0.123 4.227 4.350 0.000 0.000 0.261 569 E C 0.874 177.420 176.600 -0.090 0.000 0.987 569 E CA 0.037 56.445 56.400 0.012 0.000 0.926 569 E CB 0.917 30.628 29.700 0.018 0.000 0.934 569 E HN 0.696 nan 8.360 nan 0.000 0.452 570 C N 4.204 123.305 119.300 -0.331 0.000 2.385 570 C HA -0.162 4.298 4.460 0.000 0.000 0.275 570 C C 2.352 177.263 174.990 -0.133 0.000 1.207 570 C CA 1.713 60.337 59.018 -0.656 0.000 1.760 570 C CB -1.278 26.066 27.740 -0.659 0.000 2.051 570 C HN 0.873 nan 8.230 nan 0.000 0.467 571 G N -0.666 108.113 108.800 -0.035 0.000 2.421 571 G HA2 -0.267 3.694 3.960 0.000 0.000 0.216 571 G HA3 -0.267 3.694 3.960 0.000 0.000 0.216 571 G C 1.306 176.247 174.900 0.068 0.000 1.171 571 G CA 1.352 46.478 45.100 0.043 0.000 0.775 571 G HN 0.644 nan 8.290 nan 0.000 0.543 572 D N -0.522 119.916 120.400 0.063 0.000 2.149 572 D HA -0.159 4.481 4.640 0.000 0.000 0.198 572 D C 1.976 178.359 176.300 0.139 0.000 0.990 572 D CA 0.802 54.851 54.000 0.083 0.000 0.839 572 D CB -0.257 40.590 40.800 0.078 0.000 0.948 572 D HN 0.251 nan 8.370 nan 0.000 0.460 573 F N 0.629 120.585 119.950 0.010 0.000 2.128 573 F HA 0.044 4.571 4.527 0.000 0.000 0.295 573 F C 2.092 177.978 175.800 0.143 0.000 1.100 573 F CA 1.595 59.642 58.000 0.078 0.000 1.260 573 F CB -0.573 38.464 39.000 0.060 0.000 1.009 573 F HN -0.003 nan 8.300 nan 0.000 0.476 574 A N -0.080 122.803 122.820 0.105 0.000 1.930 574 A HA -0.211 4.109 4.320 0.000 0.000 0.217 574 A C 2.224 179.756 177.584 -0.088 0.000 1.175 574 A CA 1.601 53.666 52.037 0.047 0.000 0.627 574 A CB -1.026 18.147 19.000 0.288 0.000 0.815 574 A HN 0.590 nan 8.150 nan 0.000 0.443 575 Q N -0.527 119.255 119.800 -0.030 0.000 2.096 575 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 575 Q C 1.940 177.896 176.000 -0.074 0.000 0.982 575 Q CA 1.574 57.350 55.803 -0.045 0.000 0.850 575 Q CB -0.212 28.522 28.738 -0.007 0.000 0.901 575 Q HN 0.711 nan 8.270 nan 0.000 0.422 576 L N -0.352 120.823 121.223 -0.080 0.000 2.131 576 L HA -0.085 4.256 4.340 0.000 0.000 0.206 576 L C 2.340 179.129 176.870 -0.135 0.000 1.087 576 L CA 0.713 55.504 54.840 -0.081 0.000 0.767 576 L CB -0.320 41.720 42.059 -0.033 0.000 0.917 576 L HN 0.262 nan 8.230 nan 0.000 0.441 577 V N -1.441 118.330 119.914 -0.238 0.000 3.041 577 V HA -0.134 3.986 4.120 0.000 0.000 0.260 577 V C 2.423 178.397 176.094 -0.199 0.000 1.105 577 V CA 1.058 63.215 62.300 -0.239 0.000 1.125 577 V CB -0.861 30.746 31.823 -0.360 0.000 0.730 577 V HN 0.543 nan 8.190 nan 0.000 0.479 578 R N 1.266 121.642 120.500 -0.206 0.000 2.235 578 R HA 0.036 4.376 4.340 0.000 0.000 0.213 578 R C 1.790 178.008 176.300 -0.138 0.000 1.059 578 R CA 1.177 57.163 56.100 -0.191 0.000 0.997 578 R CB -0.613 29.571 30.300 -0.194 0.000 0.884 578 R HN 0.458 nan 8.270 nan 0.000 0.462 579 K N 0.987 121.318 120.400 -0.115 0.000 2.444 579 K HA 0.216 4.536 4.320 0.000 0.000 0.193 579 K C -0.013 176.536 176.600 -0.085 0.000 1.024 579 K CA 0.118 56.351 56.287 -0.089 0.000 1.077 579 K CB 0.291 32.749 32.500 -0.070 0.000 0.833 579 K HN 0.192 nan 8.250 nan 0.000 0.517 580 I N 3.779 124.292 120.570 -0.095 0.000 2.342 580 I HA 0.167 4.337 4.170 0.000 0.000 0.291 580 I C -1.995 174.059 176.117 -0.104 0.000 1.010 580 I CA -2.238 59.009 61.300 -0.088 0.000 1.308 580 I CB 0.784 38.735 38.000 -0.080 0.000 1.400 580 I HN -0.078 nan 8.210 nan 0.000 0.488 581 P HA 0.271 nan 4.420 nan 0.000 0.283 581 P C -0.761 176.468 177.300 -0.119 0.000 1.278 581 P CA -0.624 62.411 63.100 -0.108 0.000 0.834 581 P CB 0.881 32.519 31.700 -0.104 0.000 1.150 582 S N 1.203 116.835 115.700 -0.112 0.000 2.552 582 S HA 0.065 4.535 4.470 0.000 0.000 0.289 582 S C 0.955 175.496 174.600 -0.099 0.000 1.304 582 S CA -0.195 57.938 58.200 -0.112 0.000 1.063 582 S CB -0.481 62.688 63.200 -0.051 0.000 0.848 582 S HN 0.526 nan 8.310 nan 0.000 0.499 583 L N -0.281 120.879 121.223 -0.104 0.000 4.625 583 L HA -0.169 4.171 4.340 0.000 0.000 0.428 583 L C 1.077 177.900 176.870 -0.079 0.000 1.129 583 L CA 1.101 55.890 54.840 -0.085 0.000 0.978 583 L CB -2.600 39.407 42.059 -0.087 0.000 2.043 583 L HN 0.978 nan 8.230 nan 0.000 0.847 584 G N 0.292 109.041 108.800 -0.085 0.000 2.414 584 G HA2 0.323 4.283 3.960 0.000 0.000 0.236 584 G HA3 0.323 4.283 3.960 0.000 0.000 0.236 584 G C 0.222 175.095 174.900 -0.046 0.000 1.293 584 G CA -0.159 44.903 45.100 -0.065 0.000 0.869 584 G HN 0.204 nan 8.290 nan 0.000 0.556 585 M N 0.479 120.063 119.600 -0.027 0.000 2.644 585 M HA 0.456 4.936 4.480 0.000 0.000 0.304 585 M C -0.948 175.372 176.300 0.034 0.000 1.215 585 M CA -0.630 54.667 55.300 -0.005 0.000 0.871 585 M CB 2.895 35.478 32.600 -0.027 0.000 1.740 585 M HN 0.516 nan 8.290 nan 0.000 0.464 586 C N 2.601 121.944 119.300 0.072 0.000 2.505 586 C HA 0.667 5.127 4.460 0.000 0.000 0.342 586 C C -1.689 173.432 174.990 0.217 0.000 1.121 586 C CA -0.524 58.563 59.018 0.115 0.000 1.306 586 C CB 0.497 28.285 27.740 0.081 0.000 1.897 586 C HN 0.756 nan 8.230 nan 0.000 0.446 587 F N 5.682 125.648 119.950 0.028 0.000 2.444 587 F HA 0.708 5.235 4.527 0.000 0.000 0.342 587 F C -0.093 175.751 175.800 0.074 0.000 1.121 587 F CA -1.091 56.937 58.000 0.046 0.000 0.997 587 F CB 1.002 40.029 39.000 0.044 0.000 1.130 587 F HN 0.677 nan 8.300 nan 0.000 0.454 588 C N 5.166 124.367 119.300 -0.166 0.000 2.417 588 C HA 0.547 5.007 4.460 0.000 0.000 0.324 588 C C -0.328 174.519 174.990 -0.238 0.000 1.240 588 C CA -0.762 58.166 59.018 -0.149 0.000 1.632 588 C CB 1.265 29.019 27.740 0.022 0.000 2.241 588 C HN 0.754 nan 8.230 nan 0.000 0.499 589 E N 1.068 121.174 120.200 -0.157 0.000 2.227 589 E HA 0.313 4.663 4.350 0.000 0.000 0.268 589 E C -0.857 175.575 176.600 -0.282 0.000 0.907 589 E CA -0.414 55.868 56.400 -0.196 0.000 0.786 589 E CB 1.990 31.509 29.700 -0.303 0.000 1.191 589 E HN 0.665 nan 8.360 nan 0.000 0.411 590 E N 2.596 122.350 120.200 -0.743 0.000 2.146 590 E HA 0.058 4.409 4.350 0.000 0.000 0.282 590 E C -0.589 175.659 176.600 -0.586 0.000 0.989 590 E CA -0.578 55.096 56.400 -1.210 0.000 0.799 590 E CB 0.733 29.439 29.700 -1.656 0.000 1.088 590 E HN 0.310 nan 8.360 nan 0.000 0.397 591 N N 4.075 122.499 118.700 -0.461 0.000 2.483 591 N HA -0.020 4.720 4.740 0.000 0.000 0.264 591 N C 0.880 176.246 175.510 -0.239 0.000 1.197 591 N CA 0.136 53.022 53.050 -0.272 0.000 0.927 591 N CB 0.685 39.056 38.487 -0.194 0.000 1.065 591 N HN 0.543 nan 8.380 nan 0.000 0.461 592 R N 3.132 123.530 120.500 -0.170 0.000 2.080 592 R HA -0.164 4.176 4.340 0.000 0.000 0.236 592 R C 0.917 177.154 176.300 -0.106 0.000 1.137 592 R CA 1.722 57.746 56.100 -0.128 0.000 0.943 592 R CB -0.272 29.973 30.300 -0.090 0.000 0.846 592 R HN 0.673 nan 8.270 nan 0.000 0.431 593 E N 0.409 120.554 120.200 -0.092 0.000 2.110 593 E HA -0.053 4.298 4.350 0.000 0.000 0.220 593 E C 1.584 178.132 176.600 -0.087 0.000 0.893 593 E CA 0.846 57.201 56.400 -0.074 0.000 1.027 593 E CB -0.518 29.148 29.700 -0.057 0.000 1.017 593 E HN 0.105 nan 8.360 nan 0.000 0.522 594 D N -0.159 120.193 120.400 -0.080 0.000 3.048 594 D HA -0.298 4.343 4.640 0.000 0.000 0.192 594 D C 1.275 177.517 176.300 -0.097 0.000 1.125 594 D CA 2.515 56.468 54.000 -0.078 0.000 0.878 594 D CB -0.479 40.274 40.800 -0.078 0.000 0.924 594 D HN 0.531 nan 8.370 nan 0.000 0.496 595 G N -0.084 108.621 108.800 -0.158 0.000 2.179 595 G HA2 -0.375 3.585 3.960 0.000 0.000 0.260 595 G HA3 -0.375 3.585 3.960 0.000 0.000 0.260 595 G C 0.196 174.944 174.900 -0.254 0.000 0.977 595 G CA 0.631 45.602 45.100 -0.214 0.000 0.641 595 G HN 0.670 nan 8.290 nan 0.000 0.533 596 K N -0.675 119.623 120.400 -0.171 0.000 2.276 596 K HA 0.400 4.720 4.320 0.000 0.000 0.259 596 K C -0.354 176.116 176.600 -0.217 0.000 1.001 596 K CA -0.365 55.870 56.287 -0.086 0.000 0.927 596 K CB 0.651 33.133 32.500 -0.030 0.000 0.969 596 K HN 0.169 nan 8.250 nan 0.000 0.490 597 W N 0.977 122.245 121.300 -0.054 0.000 2.469 597 W HA 0.283 4.943 4.660 0.000 0.000 0.320 597 W C -0.606 175.869 176.519 -0.073 0.000 1.086 597 W CA -0.326 56.975 57.345 -0.072 0.000 1.211 597 W CB 1.357 30.773 29.460 -0.073 0.000 1.298 597 W HN 0.463 nan 8.180 nan 0.000 0.525 598 D N 2.767 123.232 120.400 0.109 0.000 2.375 598 D HA 0.213 4.854 4.640 0.000 0.000 0.247 598 D C -1.006 175.307 176.300 0.022 0.000 1.061 598 D CA -0.785 53.237 54.000 0.037 0.000 0.834 598 D CB 2.622 43.406 40.800 -0.026 0.000 1.247 598 D HN 0.146 nan 8.370 nan 0.000 0.489 599 L N 3.607 124.847 121.223 0.028 0.000 2.369 599 L HA 0.203 4.543 4.340 0.000 0.000 0.279 599 L C -0.350 176.531 176.870 0.018 0.000 1.108 599 L CA 0.099 54.953 54.840 0.024 0.000 0.852 599 L CB 0.379 42.461 42.059 0.038 0.000 1.169 599 L HN 0.223 nan 8.230 nan 0.000 0.452 600 V N 1.895 121.820 119.914 0.018 0.000 3.158 600 V HA 0.593 4.714 4.120 0.000 0.000 0.311 600 V C -0.119 176.082 176.094 0.179 0.000 1.181 600 V CA -1.320 61.018 62.300 0.064 0.000 1.054 600 V CB 1.698 33.532 31.823 0.017 0.000 1.085 600 V HN 0.703 nan 8.190 nan 0.000 0.446 601 N N 1.965 120.770 118.700 0.175 0.000 2.412 601 N HA 0.222 4.962 4.740 0.000 0.000 0.258 601 N C -2.566 173.103 175.510 0.265 0.000 1.236 601 N CA -0.404 52.749 53.050 0.172 0.000 0.882 601 N CB 0.434 38.987 38.487 0.110 0.000 1.066 601 N HN 0.562 nan 8.380 nan 0.000 0.465 602 P HA 0.098 nan 4.420 nan 0.000 0.271 602 P C -1.691 175.539 177.300 -0.117 0.000 1.218 602 P CA -1.010 62.073 63.100 -0.028 0.000 0.780 602 P CB 0.259 31.936 31.700 -0.037 0.000 0.901 603 P HA -0.034 nan 4.420 nan 0.000 0.237 603 P C -0.024 177.199 177.300 -0.129 0.000 1.178 603 P CA 0.804 63.781 63.100 -0.205 0.000 0.766 603 P CB 0.178 31.685 31.700 -0.322 0.000 0.876 604 V N -4.051 115.788 119.914 -0.126 0.000 2.823 604 V HA 0.626 4.746 4.120 0.000 0.000 0.312 604 V C -0.045 176.014 176.094 -0.058 0.000 1.072 604 V CA -1.678 60.573 62.300 -0.082 0.000 0.937 604 V CB 2.017 33.789 31.823 -0.086 0.000 1.013 604 V HN -0.370 nan 8.190 nan 0.000 0.430 605 K N 1.293 121.669 120.400 -0.041 0.000 2.187 605 K HA 0.406 4.726 4.320 0.000 0.000 0.247 605 K C 0.530 177.110 176.600 -0.034 0.000 1.019 605 K CA 0.407 56.677 56.287 -0.028 0.000 0.893 605 K CB 0.431 32.919 32.500 -0.018 0.000 1.025 605 K HN 1.077 nan 8.250 nan 0.000 0.500 606 T N 0.192 114.730 114.554 -0.026 0.000 2.828 606 T HA 0.395 4.745 4.350 0.000 0.000 0.290 606 T C -0.981 173.702 174.700 -0.029 0.000 1.019 606 T CA -0.652 61.429 62.100 -0.032 0.000 1.031 606 T CB 0.252 69.103 68.868 -0.028 0.000 1.001 606 T HN 0.275 nan 8.240 nan 0.000 0.531 607 L N 3.700 124.901 121.223 -0.037 0.000 2.318 607 L HA 0.584 4.925 4.340 0.000 0.000 0.277 607 L C -0.606 176.252 176.870 -0.020 0.000 1.008 607 L CA 0.017 54.847 54.840 -0.016 0.000 0.846 607 L CB 1.266 43.304 42.059 -0.035 0.000 1.220 607 L HN 0.647 nan 8.230 nan 0.000 0.423 608 T N 4.469 119.027 114.554 0.005 0.000 2.792 608 T HA 0.756 5.107 4.350 0.000 0.000 0.280 608 T C -1.044 173.677 174.700 0.035 0.000 0.990 608 T CA -0.321 61.753 62.100 -0.043 0.000 0.960 608 T CB 0.897 69.749 68.868 -0.025 0.000 0.939 608 T HN 0.858 nan 8.240 nan 0.000 0.439 609 H N -0.080 119.007 119.070 0.028 0.000 2.981 609 H HA 0.742 5.298 4.556 0.000 0.000 0.327 609 H C -0.069 175.271 175.328 0.020 0.000 1.342 609 H CA -1.145 54.927 56.048 0.040 0.000 1.123 609 H CB 0.575 30.393 29.762 0.093 0.000 1.851 609 H HN 0.757 nan 8.280 nan 0.000 0.531 610 G N -0.426 108.511 108.800 0.229 0.000 2.522 610 G HA2 0.590 4.550 3.960 0.000 0.000 0.304 610 G HA3 0.590 4.550 3.960 0.000 0.000 0.304 610 G C -0.311 174.709 174.900 0.200 0.000 1.210 610 G CA -0.478 44.699 45.100 0.127 0.000 0.960 610 G HN 0.894 nan 8.290 nan 0.000 0.497 611 A N -0.489 122.382 122.820 0.085 0.000 2.257 611 A HA 0.642 4.962 4.320 0.000 0.000 0.290 611 A C 0.276 177.885 177.584 0.041 0.000 1.201 611 A CA -0.687 51.391 52.037 0.068 0.000 0.863 611 A CB 0.652 19.661 19.000 0.014 0.000 1.256 611 A HN 0.682 nan 8.150 nan 0.000 0.506 612 N N -0.300 118.412 118.700 0.019 0.000 2.533 612 N HA 0.296 5.037 4.740 0.000 0.000 0.289 612 N C -0.925 174.598 175.510 0.021 0.000 1.103 612 N CA -0.094 52.964 53.050 0.013 0.000 0.877 612 N CB 1.465 39.953 38.487 0.002 0.000 1.419 612 N HN 0.750 nan 8.380 nan 0.000 0.517 613 S N 1.407 117.128 115.700 0.034 0.000 2.646 613 S HA 0.301 4.772 4.470 0.000 0.000 0.276 613 S C 0.449 175.110 174.600 0.102 0.000 1.222 613 S CA -0.645 57.583 58.200 0.047 0.000 1.014 613 S CB 1.928 65.154 63.200 0.043 0.000 0.991 613 S HN 0.269 nan 8.310 nan 0.000 0.533 614 V N 2.758 122.736 119.914 0.108 0.000 2.763 614 V HA 0.401 4.521 4.120 0.000 0.000 0.306 614 V C -0.598 175.637 176.094 0.235 0.000 1.059 614 V CA 0.210 62.605 62.300 0.159 0.000 1.138 614 V CB 0.162 32.062 31.823 0.129 0.000 0.940 614 V HN 0.762 nan 8.190 nan 0.000 0.489 615 F N 6.280 126.280 119.950 0.083 0.000 2.593 615 F HA 0.729 5.256 4.527 0.000 0.000 0.320 615 F C -0.497 175.377 175.800 0.122 0.000 1.060 615 F CA -1.165 56.900 58.000 0.108 0.000 0.940 615 F CB 2.048 41.124 39.000 0.127 0.000 1.268 615 F HN 0.581 nan 8.300 nan 0.000 0.475 616 N N 3.711 121.825 118.700 -0.977 0.000 2.839 616 N HA 0.056 4.797 4.740 0.000 0.000 0.258 616 N C -0.843 174.207 175.510 -0.767 0.000 1.150 616 N CA -0.616 52.004 53.050 -0.718 0.000 0.957 616 N CB 0.252 38.579 38.487 -0.268 0.000 1.560 616 N HN 0.846 nan 8.380 nan 0.000 0.588 617 W N 4.359 125.189 121.300 -0.783 0.000 2.526 617 W HA 0.127 4.787 4.660 0.000 0.000 0.294 617 W C 1.605 178.085 176.519 -0.066 0.000 1.181 617 W CA 0.522 57.708 57.345 -0.265 0.000 1.373 617 W CB 0.129 29.614 29.460 0.041 0.000 1.112 617 W HN 0.657 nan 8.180 nan 0.000 0.545 618 R N 0.717 121.236 120.500 0.031 0.000 2.140 618 R HA -0.193 4.147 4.340 0.000 0.000 0.250 618 R C -0.166 176.072 176.300 -0.104 0.000 1.150 618 R CA 1.634 57.723 56.100 -0.017 0.000 0.966 618 R CB -0.487 29.827 30.300 0.023 0.000 0.869 618 R HN 0.044 nan 8.270 nan 0.000 0.445 619 N N -0.498 118.146 118.700 -0.094 0.000 2.457 619 N HA 0.055 4.796 4.740 0.000 0.000 0.250 619 N C -1.036 174.493 175.510 0.031 0.000 0.982 619 N CA 0.052 53.070 53.050 -0.052 0.000 0.941 619 N CB 0.963 39.430 38.487 -0.034 0.000 1.120 619 N HN 0.414 nan 8.380 nan 0.000 0.505 620 W N 3.742 124.864 121.300 -0.297 0.000 1.226 620 W HA -0.103 4.557 4.660 0.000 0.000 0.337 620 W C -1.929 174.304 176.519 -0.477 0.000 1.346 620 W CA -0.260 56.892 57.345 -0.322 0.000 0.479 620 W CB -0.839 28.447 29.460 -0.291 0.000 2.456 620 W HN 0.221 nan 8.180 nan 0.000 0.871 621 I N 0.000 120.330 120.570 -0.400 0.000 2.984 621 I HA 0.000 4.170 4.170 0.000 0.000 0.288 621 I CA 0.000 61.022 61.300 -0.463 0.000 1.566 621 I CB 0.000 37.813 38.000 -0.312 0.000 1.214 621 I HN 0.000 nan 8.210 nan 0.000 0.494