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 3d4i_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 0.000 174.597 174.600 -0.005 0.000 1.055 357 S CA 0.000 58.206 58.200 0.009 0.000 1.107 357 S CB 0.000 63.218 63.200 0.030 0.000 0.593 358 R N 1.058 121.551 120.500 -0.012 0.000 2.459 358 R HA 0.445 4.785 4.340 0.000 0.000 0.281 358 R C 0.520 176.804 176.300 -0.027 0.000 1.050 358 R CA -0.811 55.254 56.100 -0.058 0.000 1.055 358 R CB 0.751 30.988 30.300 -0.106 0.000 1.045 358 R HN 0.686 nan 8.270 nan 0.000 0.495 359 R N 0.911 121.368 120.500 -0.072 0.000 2.623 359 R HA 0.125 4.465 4.340 0.000 0.000 0.271 359 R C -0.497 175.831 176.300 0.048 0.000 1.043 359 R CA 0.358 56.457 56.100 -0.002 0.000 1.083 359 R CB 0.564 30.839 30.300 -0.041 0.000 0.974 359 R HN 0.832 nan 8.270 nan 0.000 0.436 360 G N 3.789 112.726 108.800 0.228 0.000 2.612 360 G HA2 0.531 4.491 3.960 0.000 0.000 0.298 360 G HA3 0.531 4.491 3.960 0.000 0.000 0.298 360 G C -1.237 173.901 174.900 0.396 0.000 1.336 360 G CA -0.636 44.651 45.100 0.311 0.000 0.953 360 G HN 0.457 nan 8.290 nan 0.000 0.482 361 I N 1.715 122.482 120.570 0.329 0.000 2.410 361 I HA 0.326 4.496 4.170 0.000 0.000 0.286 361 I C -1.091 175.221 176.117 0.324 0.000 1.009 361 I CA -0.673 60.746 61.300 0.197 0.000 1.111 361 I CB 1.555 39.498 38.000 -0.095 0.000 1.262 361 I HN 0.293 nan 8.210 nan 0.000 0.443 362 L N 8.755 130.164 121.223 0.309 0.000 2.294 362 L HA 0.495 4.836 4.340 0.000 0.000 0.283 362 L C -0.645 176.300 176.870 0.126 0.000 1.015 362 L CA -0.375 54.630 54.840 0.275 0.000 0.831 362 L CB 1.469 43.592 42.059 0.107 0.000 1.217 362 L HN 0.252 nan 8.230 nan 0.000 0.420 363 V N 6.711 126.688 119.914 0.105 0.000 2.432 363 V HA 0.459 4.580 4.120 0.000 0.000 0.275 363 V C 0.211 176.327 176.094 0.038 0.000 1.043 363 V CA -0.256 62.079 62.300 0.058 0.000 0.925 363 V CB 1.253 33.104 31.823 0.047 0.000 0.985 363 V HN 0.583 nan 8.190 nan 0.000 0.466 364 I N 4.778 125.359 120.570 0.019 0.000 2.478 364 I HA 0.466 4.637 4.170 0.000 0.000 0.287 364 I C 0.168 176.265 176.117 -0.033 0.000 1.042 364 I CA -0.599 60.695 61.300 -0.009 0.000 1.067 364 I CB 1.784 39.779 38.000 -0.009 0.000 1.233 364 I HN 0.542 nan 8.210 nan 0.000 0.431 365 R N 4.597 125.052 120.500 -0.076 0.000 2.543 365 R HA 0.177 4.518 4.340 0.000 0.000 0.277 365 R C -0.186 176.001 176.300 -0.189 0.000 1.074 365 R CA -0.430 55.564 56.100 -0.176 0.000 1.076 365 R CB 0.589 30.749 30.300 -0.234 0.000 0.993 365 R HN 0.660 nan 8.270 nan 0.000 0.459 366 H N 0.893 119.927 119.070 -0.061 0.000 2.895 366 H HA 0.200 4.756 4.556 0.000 0.000 0.371 366 H C 0.603 175.913 175.328 -0.029 0.000 1.219 366 H CA 0.013 56.032 56.048 -0.048 0.000 1.431 366 H CB 0.152 29.874 29.762 -0.067 0.000 1.414 366 H HN 0.706 nan 8.280 nan 0.000 0.617 367 G N -0.269 108.633 108.800 0.170 0.000 2.611 367 G HA2 0.078 4.038 3.960 0.000 0.000 0.273 367 G HA3 0.078 4.038 3.960 0.000 0.000 0.273 367 G C -0.546 174.465 174.900 0.184 0.000 1.305 367 G CA -0.638 44.526 45.100 0.107 0.000 1.010 367 G HN 0.908 nan 8.290 nan 0.000 0.509 368 E N -0.050 120.208 120.200 0.096 0.000 2.480 368 E HA 0.026 4.376 4.350 0.000 0.000 0.258 368 E C 0.658 177.280 176.600 0.037 0.000 0.984 368 E CA -0.070 56.372 56.400 0.069 0.000 0.930 368 E CB 0.321 30.049 29.700 0.046 0.000 0.936 368 E HN 0.451 nan 8.360 nan 0.000 0.466 369 R N 2.768 123.273 120.500 0.007 0.000 2.404 369 R HA 0.155 4.495 4.340 0.000 0.000 0.291 369 R C 1.244 177.433 176.300 -0.185 0.000 1.025 369 R CA -0.272 55.763 56.100 -0.108 0.000 0.991 369 R CB 0.917 31.136 30.300 -0.135 0.000 1.053 369 R HN 0.418 nan 8.270 nan 0.000 0.479 370 V N -0.619 119.114 119.914 -0.301 0.000 2.324 370 V HA -0.308 3.812 4.120 0.000 0.000 0.250 370 V C 1.681 177.615 176.094 -0.265 0.000 1.060 370 V CA 2.069 64.173 62.300 -0.327 0.000 1.042 370 V CB -0.873 30.620 31.823 -0.551 0.000 0.650 370 V HN 0.968 nan 8.190 nan 0.000 0.450 371 D N 0.045 120.183 120.400 -0.437 0.000 2.348 371 D HA -0.232 4.408 4.640 0.000 0.000 0.216 371 D C 2.084 178.348 176.300 -0.059 0.000 0.970 371 D CA 1.363 55.244 54.000 -0.198 0.000 0.889 371 D CB -0.279 40.387 40.800 -0.224 0.000 0.912 371 D HN 0.693 nan 8.370 nan 0.000 0.524 372 Q N 0.565 120.300 119.800 -0.108 0.000 2.119 372 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 372 Q C 1.881 177.796 176.000 -0.142 0.000 0.972 372 Q CA 1.152 56.902 55.803 -0.089 0.000 0.847 372 Q CB 0.269 28.962 28.738 -0.076 0.000 0.903 372 Q HN 0.185 nan 8.270 nan 0.000 0.433 373 V N -0.326 119.435 119.914 -0.255 0.000 2.379 373 V HA -0.106 4.015 4.120 0.000 0.000 0.243 373 V C 1.426 177.202 176.094 -0.531 0.000 1.035 373 V CA 1.311 63.307 62.300 -0.506 0.000 1.035 373 V CB -0.329 30.975 31.823 -0.864 0.000 0.673 373 V HN 0.309 nan 8.190 nan 0.000 0.457 374 F N 0.488 120.422 119.950 -0.026 0.000 2.776 374 F HA 0.559 5.086 4.527 0.000 0.000 0.300 374 F C 1.397 177.291 175.800 0.157 0.000 1.116 374 F CA 0.505 58.559 58.000 0.089 0.000 1.375 374 F CB -0.353 38.735 39.000 0.147 0.000 1.109 374 F HN 0.287 nan 8.300 nan 0.000 0.585 375 G N 0.524 109.462 108.800 0.229 0.000 2.757 375 G HA2 -0.245 3.715 3.960 0.000 0.000 0.638 375 G HA3 -0.245 3.715 3.960 0.000 0.000 0.638 375 G C 0.606 175.694 174.900 0.315 0.000 1.344 375 G CA -0.348 44.877 45.100 0.209 0.000 0.855 375 G HN 0.039 nan 8.290 nan 0.000 0.537 376 K N 0.225 120.771 120.400 0.244 0.000 2.442 376 K HA -0.001 4.319 4.320 0.000 0.000 0.198 376 K C 2.549 179.297 176.600 0.246 0.000 1.042 376 K CA 1.700 58.157 56.287 0.283 0.000 0.958 376 K CB -0.504 32.100 32.500 0.174 0.000 0.766 376 K HN 0.895 nan 8.250 nan 0.000 0.474 377 S N 0.348 116.175 115.700 0.212 0.000 2.593 377 S HA -0.025 4.445 4.470 0.000 0.000 0.217 377 S C 1.718 176.391 174.600 0.123 0.000 0.966 377 S CA -0.402 57.868 58.200 0.118 0.000 0.914 377 S CB -0.731 62.533 63.200 0.106 0.000 0.776 377 S HN 0.448 nan 8.310 nan 0.000 0.523 378 W N 1.520 122.940 121.300 0.200 0.000 2.305 378 W HA -0.187 4.473 4.660 0.000 0.000 0.308 378 W C 1.387 178.047 176.519 0.235 0.000 1.226 378 W CA 0.559 58.074 57.345 0.285 0.000 1.253 378 W CB -1.106 28.532 29.460 0.297 0.000 1.146 378 W HN 0.355 nan 8.180 nan 0.000 0.507 379 L N 1.186 121.740 121.223 -1.115 0.000 2.109 379 L HA -0.205 4.136 4.340 0.000 0.000 0.207 379 L C 2.702 179.321 176.870 -0.419 0.000 1.086 379 L CA 1.925 56.091 54.840 -1.123 0.000 0.760 379 L CB -0.366 40.968 42.059 -1.210 0.000 0.910 379 L HN 0.040 nan 8.230 nan 0.000 0.437 380 Q N -0.311 119.329 119.800 -0.267 0.000 2.119 380 Q HA -0.214 4.127 4.340 0.000 0.000 0.201 380 Q C 2.099 178.035 176.000 -0.106 0.000 0.972 380 Q CA 1.454 57.178 55.803 -0.132 0.000 0.847 380 Q CB -0.162 28.532 28.738 -0.073 0.000 0.903 380 Q HN 0.531 nan 8.270 nan 0.000 0.433 381 Q N -0.922 118.815 119.800 -0.106 0.000 2.170 381 Q HA -0.108 4.232 4.340 0.000 0.000 0.203 381 Q C 1.507 177.273 176.000 -0.390 0.000 0.976 381 Q CA 1.386 57.097 55.803 -0.154 0.000 0.858 381 Q CB -0.035 28.660 28.738 -0.072 0.000 0.907 381 Q HN 0.617 nan 8.270 nan 0.000 0.433 382 C N -1.884 117.140 119.300 -0.459 0.000 2.881 382 C HA 0.372 4.832 4.460 0.000 0.000 0.290 382 C C 0.467 175.265 174.990 -0.320 0.000 1.362 382 C CA -0.906 57.647 59.018 -0.775 0.000 1.757 382 C CB -0.701 26.517 27.740 -0.871 0.000 2.265 382 C HN -0.056 nan 8.230 nan 0.000 0.600 383 T N 2.979 117.492 114.554 -0.069 0.000 2.770 383 T HA 0.504 4.854 4.350 0.000 0.000 0.283 383 T C 0.524 175.287 174.700 0.105 0.000 0.988 383 T CA 0.220 62.348 62.100 0.046 0.000 0.957 383 T CB 1.450 70.316 68.868 -0.005 0.000 0.930 383 T HN 0.634 nan 8.240 nan 0.000 0.443 384 T N 0.560 115.162 114.554 0.080 0.000 2.813 384 T HA 0.426 4.776 4.350 0.000 0.000 0.297 384 T C 1.850 176.523 174.700 -0.044 0.000 1.036 384 T CA -0.317 61.746 62.100 -0.062 0.000 1.044 384 T CB 0.614 69.396 68.868 -0.144 0.000 0.993 384 T HN 0.547 nan 8.240 nan 0.000 0.535 385 A N 0.287 123.063 122.820 -0.074 0.000 2.084 385 A HA -0.107 4.213 4.320 0.000 0.000 0.221 385 A C 1.980 179.544 177.584 -0.033 0.000 1.161 385 A CA 1.891 53.899 52.037 -0.048 0.000 0.653 385 A CB -0.973 17.993 19.000 -0.057 0.000 0.802 385 A HN 0.928 nan 8.150 nan 0.000 0.457 386 D N -2.241 118.137 120.400 -0.037 0.000 2.348 386 D HA 0.223 4.863 4.640 0.000 0.000 0.211 386 D C 1.294 177.595 176.300 0.001 0.000 0.998 386 D CA 1.278 55.266 54.000 -0.020 0.000 0.873 386 D CB 0.088 40.871 40.800 -0.028 0.000 0.925 386 D HN 0.556 nan 8.370 nan 0.000 0.524 387 G N 0.426 109.232 108.800 0.010 0.000 2.163 387 G HA2 -0.201 3.759 3.960 0.000 0.000 0.213 387 G HA3 -0.201 3.759 3.960 0.000 0.000 0.213 387 G C 0.274 175.212 174.900 0.063 0.000 0.991 387 G CA -0.149 44.971 45.100 0.032 0.000 0.653 387 G HN 0.228 nan 8.290 nan 0.000 0.518 388 K N -0.358 120.079 120.400 0.062 0.000 2.098 388 K HA 0.475 4.796 4.320 0.000 0.000 0.258 388 K C -0.438 176.256 176.600 0.156 0.000 0.973 388 K CA -0.866 55.481 56.287 0.101 0.000 0.898 388 K CB 1.589 34.127 32.500 0.062 0.000 1.057 388 K HN 0.165 nan 8.250 nan 0.000 0.447 389 Y N 2.742 123.080 120.300 0.063 0.000 2.319 389 Y HA 0.128 4.678 4.550 0.000 0.000 0.328 389 Y C -0.585 175.390 175.900 0.125 0.000 1.133 389 Y CA -0.074 58.058 58.100 0.053 0.000 1.265 389 Y CB 0.329 38.795 38.460 0.010 0.000 1.218 389 Y HN 0.522 nan 8.280 nan 0.000 0.508 390 Y N 2.911 122.719 120.300 -0.819 0.000 2.677 390 Y HA 0.709 5.259 4.550 0.000 0.000 0.334 390 Y C -1.524 173.772 175.900 -1.007 0.000 1.154 390 Y CA -2.182 55.476 58.100 -0.736 0.000 1.070 390 Y CB 1.135 39.372 38.460 -0.371 0.000 1.294 390 Y HN 0.489 nan 8.280 nan 0.000 0.475 391 R N 2.362 122.431 120.500 -0.720 0.000 2.247 391 R HA 0.315 4.655 4.340 0.000 0.000 0.329 391 R C -2.235 173.684 176.300 -0.636 0.000 1.014 391 R CA -1.705 53.996 56.100 -0.666 0.000 0.907 391 R CB 0.977 31.169 30.300 -0.179 0.000 1.146 391 R HN 0.550 nan 8.270 nan 0.000 0.499 392 P HA -0.047 nan 4.420 nan 0.000 0.241 392 P C -0.396 176.772 177.300 -0.219 0.000 1.191 392 P CA 0.942 63.689 63.100 -0.588 0.000 0.771 392 P CB 0.502 31.736 31.700 -0.777 0.000 0.929 393 D N -0.836 119.503 120.400 -0.102 0.000 2.655 393 D HA 0.119 4.759 4.640 0.000 0.000 0.229 393 D C 0.922 177.336 176.300 0.190 0.000 1.229 393 D CA -0.566 53.520 54.000 0.142 0.000 0.807 393 D CB 1.614 42.602 40.800 0.314 0.000 1.514 393 D HN -0.258 nan 8.370 nan 0.000 0.444 394 L N 2.034 123.358 121.223 0.169 0.000 2.362 394 L HA -0.089 4.251 4.340 0.000 0.000 0.219 394 L C 1.772 178.742 176.870 0.166 0.000 1.134 394 L CA 0.667 55.589 54.840 0.137 0.000 0.807 394 L CB -0.360 41.753 42.059 0.091 0.000 0.927 394 L HN 0.335 nan 8.230 nan 0.000 0.447 395 N N -0.170 118.673 118.700 0.239 0.000 2.494 395 N HA -0.043 4.697 4.740 0.000 0.000 0.182 395 N C 0.179 175.776 175.510 0.145 0.000 1.076 395 N CA 0.144 53.321 53.050 0.210 0.000 0.908 395 N CB 0.045 38.691 38.487 0.265 0.000 0.967 395 N HN -0.001 nan 8.380 nan 0.000 0.449 396 F N 1.968 121.964 119.950 0.076 0.000 2.484 396 F HA 0.263 4.790 4.527 0.000 0.000 0.360 396 F C -1.450 174.417 175.800 0.112 0.000 1.101 396 F CA -1.978 56.051 58.000 0.048 0.000 1.251 396 F CB 0.425 39.365 39.000 -0.100 0.000 1.132 396 F HN 0.026 nan 8.300 nan 0.000 0.570 397 P HA 0.056 nan 4.420 nan 0.000 0.272 397 P C 0.370 177.835 177.300 0.274 0.000 1.230 397 P CA -0.249 62.976 63.100 0.208 0.000 0.788 397 P CB 0.735 32.507 31.700 0.119 0.000 0.949 398 R N 0.108 120.718 120.500 0.184 0.000 2.159 398 R HA -0.019 4.321 4.340 0.000 0.000 0.237 398 R C 0.990 177.431 176.300 0.234 0.000 1.131 398 R CA 1.348 57.558 56.100 0.184 0.000 0.982 398 R CB -0.342 30.026 30.300 0.113 0.000 0.868 398 R HN 0.737 nan 8.270 nan 0.000 0.453 399 S N -1.188 114.596 115.700 0.138 0.000 2.615 399 S HA 0.518 4.988 4.470 0.000 0.000 0.269 399 S C -0.757 173.685 174.600 -0.264 0.000 1.161 399 S CA -1.091 57.110 58.200 0.002 0.000 0.817 399 S CB 1.729 64.955 63.200 0.042 0.000 1.131 399 S HN 0.012 nan 8.310 nan 0.000 0.467 400 L N 1.214 122.172 121.223 -0.442 0.000 2.334 400 L HA 0.613 4.953 4.340 0.000 0.000 0.273 400 L C -2.367 174.484 176.870 -0.031 0.000 1.013 400 L CA -2.295 52.298 54.840 -0.411 0.000 0.816 400 L CB 1.226 42.765 42.059 -0.866 0.000 1.278 400 L HN 0.516 nan 8.230 nan 0.000 0.431 401 P HA 0.112 nan 4.420 nan 0.000 0.268 401 P C -0.725 176.758 177.300 0.306 0.000 1.208 401 P CA -0.275 62.994 63.100 0.281 0.000 0.777 401 P CB 0.408 32.352 31.700 0.407 0.000 0.875 402 R N 2.136 122.758 120.500 0.203 0.000 2.449 402 R HA 0.222 4.562 4.340 0.000 0.000 0.296 402 R C 0.659 177.043 176.300 0.140 0.000 1.047 402 R CA 0.156 56.356 56.100 0.166 0.000 1.018 402 R CB 0.433 30.799 30.300 0.111 0.000 0.962 402 R HN 0.470 nan 8.270 nan 0.000 0.428 403 R N 0.497 121.066 120.500 0.115 0.000 2.810 403 R HA 0.261 4.601 4.340 0.000 0.000 0.245 403 R C 0.686 176.993 176.300 0.013 0.000 1.168 403 R CA -0.328 55.775 56.100 0.004 0.000 1.096 403 R CB 1.312 31.533 30.300 -0.131 0.000 1.259 403 R HN 0.468 nan 8.270 nan 0.000 0.518 404 S N -0.252 115.436 115.700 -0.019 0.000 2.384 404 S HA 0.021 4.492 4.470 0.000 0.000 0.217 404 S C 0.750 175.349 174.600 -0.001 0.000 1.041 404 S CA 0.564 58.761 58.200 -0.004 0.000 0.948 404 S CB 0.015 63.207 63.200 -0.012 0.000 0.872 404 S HN 0.520 nan 8.310 nan 0.000 0.512 405 N N 1.230 119.920 118.700 -0.017 0.000 2.314 405 N HA 0.353 5.093 4.740 0.000 0.000 0.200 405 N C 0.587 176.102 175.510 0.009 0.000 1.135 405 N CA 0.577 53.622 53.050 -0.008 0.000 0.835 405 N CB 0.398 38.873 38.487 -0.021 0.000 0.989 405 N HN 0.456 nan 8.380 nan 0.000 0.478 406 G N 0.776 109.591 108.800 0.025 0.000 2.685 406 G HA2 -0.255 3.705 3.960 0.000 0.000 0.387 406 G HA3 -0.255 3.705 3.960 0.000 0.000 0.387 406 G C 0.615 175.590 174.900 0.125 0.000 1.324 406 G CA -0.237 44.908 45.100 0.076 0.000 0.878 406 G HN 0.226 nan 8.290 nan 0.000 0.527 407 I N 0.901 121.600 120.570 0.215 0.000 2.530 407 I HA -0.192 3.978 4.170 0.000 0.000 0.257 407 I C 2.772 179.074 176.117 0.308 0.000 1.179 407 I CA 2.630 64.154 61.300 0.374 0.000 1.440 407 I CB -0.253 37.894 38.000 0.246 0.000 1.087 407 I HN 0.722 nan 8.210 nan 0.000 0.440 408 K N -0.399 120.081 120.400 0.134 0.000 2.209 408 K HA -0.184 4.137 4.320 0.000 0.000 0.204 408 K C 1.189 177.824 176.600 0.058 0.000 1.048 408 K CA 1.639 57.968 56.287 0.070 0.000 0.940 408 K CB -0.306 32.211 32.500 0.029 0.000 0.729 408 K HN 0.238 nan 8.250 nan 0.000 0.451 409 D N 0.098 120.501 120.400 0.004 0.000 2.363 409 D HA -0.012 4.628 4.640 0.000 0.000 0.226 409 D C 0.685 176.929 176.300 -0.092 0.000 1.020 409 D CA 0.466 54.419 54.000 -0.078 0.000 0.892 409 D CB -0.030 40.676 40.800 -0.157 0.000 0.900 409 D HN 0.240 nan 8.370 nan 0.000 0.531 410 F N 0.836 120.862 119.950 0.127 0.000 2.710 410 F HA 0.058 4.585 4.527 0.000 0.000 0.298 410 F C 2.267 178.294 175.800 0.378 0.000 1.137 410 F CA 0.246 58.403 58.000 0.262 0.000 1.444 410 F CB 0.063 39.281 39.000 0.363 0.000 1.111 410 F HN -0.068 nan 8.300 nan 0.000 0.580 411 E N 0.417 120.825 120.200 0.348 0.000 2.118 411 E HA -0.208 4.142 4.350 0.000 0.000 0.195 411 E C 1.397 178.238 176.600 0.401 0.000 0.992 411 E CA 1.308 57.886 56.400 0.298 0.000 0.804 411 E CB 0.012 29.763 29.700 0.084 0.000 0.741 411 E HN 0.238 nan 8.360 nan 0.000 0.458 412 N N 0.356 119.220 118.700 0.275 0.000 2.280 412 N HA -0.024 4.716 4.740 0.000 0.000 0.192 412 N C -0.568 175.102 175.510 0.266 0.000 1.109 412 N CA 0.406 53.598 53.050 0.236 0.000 0.855 412 N CB 0.686 39.250 38.487 0.128 0.000 0.974 412 N HN 0.039 nan 8.380 nan 0.000 0.482 413 D N 0.489 121.082 120.400 0.321 0.000 2.613 413 D HA 0.258 4.898 4.640 0.000 0.000 0.312 413 D C -2.780 173.729 176.300 0.349 0.000 1.202 413 D CA -1.917 52.267 54.000 0.308 0.000 0.825 413 D CB 0.996 41.943 40.800 0.245 0.000 1.113 413 D HN -0.041 nan 8.370 nan 0.000 0.502 414 P HA 0.248 nan 4.420 nan 0.000 0.275 414 P C -2.569 174.677 177.300 -0.090 0.000 1.228 414 P CA -1.200 61.857 63.100 -0.073 0.000 0.786 414 P CB 0.479 31.902 31.700 -0.461 0.000 0.927 415 P HA 0.152 nan 4.420 nan 0.000 0.276 415 P C -0.280 176.941 177.300 -0.132 0.000 1.261 415 P CA -0.280 62.772 63.100 -0.081 0.000 0.800 415 P CB 0.727 32.375 31.700 -0.087 0.000 1.066 416 L N 0.738 121.944 121.223 -0.028 0.000 2.485 416 L HA 0.049 4.389 4.340 0.000 0.000 0.275 416 L C 1.579 178.435 176.870 -0.024 0.000 1.207 416 L CA 0.068 54.905 54.840 -0.006 0.000 0.855 416 L CB -0.011 42.100 42.059 0.087 0.000 1.114 416 L HN 0.531 nan 8.230 nan 0.000 0.485 417 S N 1.170 116.849 115.700 -0.036 0.000 2.608 417 S HA 0.111 4.581 4.470 0.000 0.000 0.261 417 S C 1.161 175.780 174.600 0.031 0.000 1.314 417 S CA -0.433 57.756 58.200 -0.018 0.000 0.992 417 S CB 1.338 64.525 63.200 -0.022 0.000 0.935 417 S HN 0.608 nan 8.310 nan 0.000 0.564 418 S N -0.037 115.695 115.700 0.052 0.000 2.383 418 S HA -0.157 4.313 4.470 0.000 0.000 0.229 418 S C 1.996 176.642 174.600 0.075 0.000 1.030 418 S CA 1.228 59.460 58.200 0.054 0.000 1.002 418 S CB -1.032 62.203 63.200 0.058 0.000 0.829 418 S HN 0.812 nan 8.310 nan 0.000 0.467 419 C N 1.918 121.270 119.300 0.086 0.000 2.446 419 C HA 0.047 4.508 4.460 0.000 0.000 0.277 419 C C 2.894 178.006 174.990 0.204 0.000 1.275 419 C CA 0.815 59.939 59.018 0.178 0.000 1.727 419 C CB -1.669 26.139 27.740 0.114 0.000 2.010 419 C HN 0.648 nan 8.230 nan 0.000 0.486 420 G N 0.441 109.300 108.800 0.099 0.000 2.422 420 G HA2 -0.149 3.812 3.960 0.000 0.000 0.218 420 G HA3 -0.149 3.812 3.960 0.000 0.000 0.218 420 G C 1.512 176.424 174.900 0.021 0.000 1.146 420 G CA 1.178 46.315 45.100 0.062 0.000 0.769 420 G HN 0.601 nan 8.290 nan 0.000 0.547 421 I N -0.004 120.563 120.570 -0.005 0.000 2.252 421 I HA -0.081 4.089 4.170 0.000 0.000 0.245 421 I C 2.450 178.491 176.117 -0.128 0.000 1.102 421 I CA 1.089 62.285 61.300 -0.174 0.000 1.385 421 I CB -0.312 37.532 38.000 -0.259 0.000 1.064 421 I HN 0.250 nan 8.210 nan 0.000 0.414 422 F N 2.008 121.881 119.950 -0.128 0.000 2.126 422 F HA -0.255 4.272 4.527 0.000 0.000 0.299 422 F C 2.454 178.216 175.800 -0.063 0.000 1.096 422 F CA 1.615 59.554 58.000 -0.101 0.000 1.255 422 F CB -0.644 38.295 39.000 -0.101 0.000 0.997 422 F HN 0.039 nan 8.300 nan 0.000 0.479 423 Q N 0.749 120.188 119.800 -0.601 0.000 2.050 423 Q HA -0.156 4.185 4.340 0.000 0.000 0.202 423 Q C 2.574 178.378 176.000 -0.327 0.000 0.980 423 Q CA 1.807 57.244 55.803 -0.610 0.000 0.840 423 Q CB -0.628 27.955 28.738 -0.259 0.000 0.898 423 Q HN 0.586 nan 8.270 nan 0.000 0.424 424 A N 1.179 123.899 122.820 -0.166 0.000 1.902 424 A HA -0.190 4.131 4.320 0.000 0.000 0.217 424 A C 2.017 179.565 177.584 -0.059 0.000 1.181 424 A CA 1.312 53.315 52.037 -0.058 0.000 0.623 424 A CB -0.371 18.669 19.000 0.066 0.000 0.818 424 A HN 0.194 nan 8.150 nan 0.000 0.443 425 R N -1.348 119.095 120.500 -0.095 0.000 2.075 425 R HA -0.054 4.286 4.340 0.000 0.000 0.232 425 R C 2.088 178.342 176.300 -0.076 0.000 1.126 425 R CA 1.268 57.335 56.100 -0.055 0.000 0.963 425 R CB -0.529 29.740 30.300 -0.052 0.000 0.858 425 R HN 0.463 nan 8.270 nan 0.000 0.435 426 L N 0.834 121.958 121.223 -0.164 0.000 2.046 426 L HA -0.133 4.207 4.340 0.000 0.000 0.208 426 L C 2.307 179.106 176.870 -0.119 0.000 1.077 426 L CA 1.903 56.648 54.840 -0.158 0.000 0.747 426 L CB -0.571 41.291 42.059 -0.329 0.000 0.896 426 L HN 0.126 nan 8.230 nan 0.000 0.432 427 A N -0.846 121.892 122.820 -0.136 0.000 1.902 427 A HA -0.091 4.229 4.320 0.000 0.000 0.217 427 A C 2.330 179.877 177.584 -0.063 0.000 1.181 427 A CA 1.583 53.563 52.037 -0.094 0.000 0.623 427 A CB -1.504 17.440 19.000 -0.093 0.000 0.818 427 A HN 0.511 nan 8.150 nan 0.000 0.443 428 G N -0.552 108.222 108.800 -0.045 0.000 2.408 428 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 428 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 428 G C 1.467 176.353 174.900 -0.023 0.000 1.150 428 G CA 1.073 46.159 45.100 -0.023 0.000 0.776 428 G HN 0.691 nan 8.290 nan 0.000 0.542 429 E N 0.600 120.785 120.200 -0.024 0.000 2.077 429 E HA -0.065 4.285 4.350 0.000 0.000 0.193 429 E C 2.701 179.287 176.600 -0.024 0.000 0.989 429 E CA 1.093 57.483 56.400 -0.017 0.000 0.800 429 E CB -0.276 29.418 29.700 -0.011 0.000 0.746 429 E HN 0.319 nan 8.360 nan 0.000 0.452 430 A N 1.015 123.815 122.820 -0.035 0.000 1.933 430 A HA -0.119 4.202 4.320 0.000 0.000 0.218 430 A C 2.210 179.767 177.584 -0.045 0.000 1.175 430 A CA 0.953 52.967 52.037 -0.038 0.000 0.628 430 A CB -0.583 18.389 19.000 -0.047 0.000 0.814 430 A HN 0.346 nan 8.150 nan 0.000 0.444 431 L N -1.161 120.031 121.223 -0.050 0.000 2.046 431 L HA -0.173 4.168 4.340 0.000 0.000 0.208 431 L C 2.532 179.378 176.870 -0.040 0.000 1.077 431 L CA 1.117 55.923 54.840 -0.057 0.000 0.747 431 L CB -0.370 41.655 42.059 -0.057 0.000 0.896 431 L HN 0.478 nan 8.230 nan 0.000 0.432 432 L N -0.044 121.163 121.223 -0.027 0.000 1.994 432 L HA -0.256 4.085 4.340 0.000 0.000 0.208 432 L C 1.952 178.812 176.870 -0.017 0.000 1.071 432 L CA 1.965 56.795 54.840 -0.017 0.000 0.745 432 L CB -0.675 41.378 42.059 -0.011 0.000 0.892 432 L HN 0.216 nan 8.230 nan 0.000 0.431 433 D N -1.007 119.382 120.400 -0.018 0.000 2.263 433 D HA -0.143 4.497 4.640 0.000 0.000 0.208 433 D C 2.386 178.675 176.300 -0.018 0.000 0.971 433 D CA 1.248 55.239 54.000 -0.015 0.000 0.867 433 D CB -0.162 40.630 40.800 -0.014 0.000 0.929 433 D HN 0.577 nan 8.370 nan 0.000 0.492 434 S N -0.785 114.899 115.700 -0.028 0.000 2.481 434 S HA 0.087 4.557 4.470 0.000 0.000 0.231 434 S C 1.909 176.497 174.600 -0.021 0.000 0.996 434 S CA 1.131 59.312 58.200 -0.032 0.000 0.942 434 S CB -0.011 63.155 63.200 -0.058 0.000 0.768 434 S HN 0.319 nan 8.310 nan 0.000 0.520 435 G N 0.641 109.432 108.800 -0.016 0.000 2.205 435 G HA2 -0.297 3.664 3.960 0.000 0.000 0.261 435 G HA3 -0.297 3.664 3.960 0.000 0.000 0.261 435 G C 0.304 175.203 174.900 -0.002 0.000 0.980 435 G CA 0.384 45.480 45.100 -0.006 0.000 0.632 435 G HN 1.679 nan 8.290 nan 0.000 0.533 436 V N -1.485 118.422 119.914 -0.011 0.000 2.843 436 V HA 0.620 4.740 4.120 0.000 0.000 0.305 436 V C 0.826 176.926 176.094 0.011 0.000 1.065 436 V CA 0.028 62.329 62.300 0.002 0.000 1.116 436 V CB 1.179 32.987 31.823 -0.025 0.000 0.968 436 V HN 0.523 nan 8.190 nan 0.000 0.487 437 R N 3.305 123.823 120.500 0.030 0.000 2.205 437 R HA 0.560 4.900 4.340 0.000 0.000 0.342 437 R C -1.036 175.288 176.300 0.041 0.000 1.058 437 R CA -0.452 55.666 56.100 0.031 0.000 0.904 437 R CB 0.883 31.204 30.300 0.035 0.000 1.089 437 R HN 0.802 nan 8.270 nan 0.000 0.471 438 V N 4.344 124.275 119.914 0.028 0.000 2.461 438 V HA 0.152 4.272 4.120 0.000 0.000 0.275 438 V C 0.777 176.890 176.094 0.032 0.000 1.047 438 V CA -0.018 62.303 62.300 0.034 0.000 0.955 438 V CB 1.505 33.337 31.823 0.017 0.000 0.988 438 V HN 0.908 nan 8.190 nan 0.000 0.471 439 T N 2.752 117.335 114.554 0.047 0.000 2.958 439 T HA 0.569 4.919 4.350 0.000 0.000 0.256 439 T C 0.161 174.879 174.700 0.030 0.000 0.983 439 T CA 0.759 62.884 62.100 0.042 0.000 0.924 439 T CB 0.485 69.391 68.868 0.063 0.000 1.136 439 T HN 0.892 nan 8.240 nan 0.000 0.506 440 A N 0.206 123.048 122.820 0.037 0.000 2.608 440 A HA 0.720 5.040 4.320 0.000 0.000 0.292 440 A C -1.967 175.611 177.584 -0.011 0.000 1.066 440 A CA -0.503 51.527 52.037 -0.012 0.000 0.676 440 A CB 1.417 20.460 19.000 0.072 0.000 1.277 440 A HN 0.082 nan 8.150 nan 0.000 0.413 441 V N 0.990 120.801 119.914 -0.171 0.000 2.668 441 V HA 0.619 4.739 4.120 0.000 0.000 0.304 441 V C -1.468 174.413 176.094 -0.355 0.000 1.071 441 V CA -0.299 61.931 62.300 -0.117 0.000 0.894 441 V CB 1.373 33.140 31.823 -0.094 0.000 1.008 441 V HN 0.725 nan 8.190 nan 0.000 0.425 442 F N 2.433 122.325 119.950 -0.096 0.000 2.522 442 F HA 0.912 5.440 4.527 0.000 0.000 0.324 442 F C 0.425 176.183 175.800 -0.071 0.000 1.077 442 F CA -0.602 57.323 58.000 -0.126 0.000 0.944 442 F CB 2.211 41.139 39.000 -0.121 0.000 1.175 442 F HN 0.610 nan 8.300 nan 0.000 0.468 443 A N 1.072 123.947 122.820 0.091 0.000 2.515 443 A HA 0.618 4.938 4.320 0.000 0.000 0.298 443 A C -0.482 177.139 177.584 0.061 0.000 1.059 443 A CA -0.795 51.272 52.037 0.050 0.000 0.698 443 A CB 1.452 20.443 19.000 -0.015 0.000 1.289 443 A HN 0.708 nan 8.150 nan 0.000 0.404 444 S N 2.011 117.755 115.700 0.073 0.000 2.563 444 S HA 0.224 4.694 4.470 0.000 0.000 0.284 444 S C -1.037 173.560 174.600 -0.006 0.000 1.331 444 S CA -0.185 58.095 58.200 0.133 0.000 1.047 444 S CB 0.442 63.787 63.200 0.242 0.000 0.859 444 S HN 0.502 nan 8.310 nan 0.000 0.514 445 P HA 0.079 nan 4.420 nan 0.000 0.230 445 P C 0.253 177.273 177.300 -0.468 0.000 1.158 445 P CA 0.450 63.244 63.100 -0.511 0.000 0.769 445 P CB -0.435 30.575 31.700 -1.151 0.000 0.807 446 A N 0.491 123.250 122.820 -0.100 0.000 2.546 446 A HA 0.010 4.330 4.320 0.000 0.000 0.243 446 A C 1.396 178.986 177.584 0.010 0.000 1.063 446 A CA -0.314 51.816 52.037 0.155 0.000 0.757 446 A CB -0.331 18.936 19.000 0.444 0.000 0.991 446 A HN 0.092 nan 8.150 nan 0.000 0.503 447 L N 3.321 124.566 121.223 0.037 0.000 2.013 447 L HA -0.254 4.086 4.340 0.000 0.000 0.212 447 L C 2.778 179.624 176.870 -0.039 0.000 1.073 447 L CA 2.780 57.602 54.840 -0.031 0.000 0.753 447 L CB -0.574 41.538 42.059 0.088 0.000 0.890 447 L HN 0.898 nan 8.230 nan 0.000 0.432 448 R N -1.518 118.957 120.500 -0.042 0.000 2.127 448 R HA -0.172 4.169 4.340 0.000 0.000 0.238 448 R C 2.099 178.368 176.300 -0.051 0.000 1.134 448 R CA 1.776 57.818 56.100 -0.097 0.000 0.975 448 R CB -1.694 28.411 30.300 -0.324 0.000 0.865 448 R HN 0.450 nan 8.270 nan 0.000 0.447 449 C N 0.514 119.772 119.300 -0.070 0.000 2.522 449 C HA 0.112 4.572 4.460 0.000 0.000 0.280 449 C C 2.831 177.802 174.990 -0.031 0.000 1.303 449 C CA 0.008 59.005 59.018 -0.035 0.000 1.709 449 C CB -0.270 27.417 27.740 -0.089 0.000 2.071 449 C HN 0.332 nan 8.230 nan 0.000 0.492 450 V N 0.965 120.826 119.914 -0.088 0.000 2.343 450 V HA -0.286 3.834 4.120 0.000 0.000 0.247 450 V C 2.469 178.554 176.094 -0.015 0.000 1.051 450 V CA 1.906 64.128 62.300 -0.130 0.000 1.036 450 V CB -0.906 30.706 31.823 -0.352 0.000 0.654 450 V HN 0.612 nan 8.190 nan 0.000 0.451 451 Q N -0.378 119.439 119.800 0.029 0.000 2.084 451 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 451 Q C 2.395 178.430 176.000 0.058 0.000 0.978 451 Q CA 2.166 58.060 55.803 0.152 0.000 0.844 451 Q CB -0.397 28.457 28.738 0.193 0.000 0.898 451 Q HN 0.658 nan 8.270 nan 0.000 0.426 452 T N 0.937 115.559 114.554 0.114 0.000 2.684 452 T HA -0.196 4.154 4.350 0.000 0.000 0.267 452 T C 1.915 176.662 174.700 0.079 0.000 1.036 452 T CA 1.289 63.471 62.100 0.136 0.000 1.148 452 T CB -0.395 68.540 68.868 0.112 0.000 0.863 452 T HN 0.415 nan 8.240 nan 0.000 0.436 453 A N 1.762 124.608 122.820 0.042 0.000 1.892 453 A HA -0.202 4.119 4.320 0.000 0.000 0.218 453 A C 2.230 179.822 177.584 0.012 0.000 1.188 453 A CA 2.240 54.291 52.037 0.022 0.000 0.631 453 A CB -0.645 18.359 19.000 0.007 0.000 0.822 453 A HN 0.527 nan 8.150 nan 0.000 0.447 454 K N -1.425 118.974 120.400 -0.002 0.000 2.026 454 K HA -0.233 4.088 4.320 0.000 0.000 0.208 454 K C 1.990 178.534 176.600 -0.094 0.000 1.048 454 K CA 1.639 57.889 56.287 -0.063 0.000 0.929 454 K CB -0.335 32.109 32.500 -0.092 0.000 0.713 454 K HN 0.628 nan 8.250 nan 0.000 0.439 455 H N 0.519 119.614 119.070 0.041 0.000 2.387 455 H HA -0.076 4.480 4.556 0.000 0.000 0.299 455 H C 2.225 177.554 175.328 0.001 0.000 1.090 455 H CA 1.515 57.572 56.048 0.016 0.000 1.332 455 H CB -0.158 29.616 29.762 0.021 0.000 1.386 455 H HN 0.262 nan 8.280 nan 0.000 0.516 456 I N 0.307 120.942 120.570 0.108 0.000 2.252 456 I HA -0.236 3.934 4.170 0.000 0.000 0.245 456 I C 2.375 178.508 176.117 0.026 0.000 1.102 456 I CA 0.817 62.146 61.300 0.048 0.000 1.385 456 I CB -0.181 37.834 38.000 0.026 0.000 1.064 456 I HN 0.095 nan 8.210 nan 0.000 0.414 457 L N 0.300 121.533 121.223 0.017 0.000 2.093 457 L HA -0.194 4.146 4.340 0.000 0.000 0.208 457 L C 2.482 179.355 176.870 0.005 0.000 1.085 457 L CA 1.343 56.184 54.840 0.002 0.000 0.755 457 L CB -0.470 41.582 42.059 -0.011 0.000 0.904 457 L HN 0.229 nan 8.230 nan 0.000 0.435 458 E N -0.264 119.945 120.200 0.015 0.000 2.085 458 E HA -0.236 4.114 4.350 0.000 0.000 0.194 458 E C 2.076 178.689 176.600 0.022 0.000 0.994 458 E CA 1.197 57.609 56.400 0.020 0.000 0.801 458 E CB -0.005 29.723 29.700 0.046 0.000 0.743 458 E HN 0.420 nan 8.360 nan 0.000 0.453 459 E N 0.291 120.508 120.200 0.028 0.000 2.150 459 E HA -0.133 4.217 4.350 0.000 0.000 0.193 459 E C 1.891 178.494 176.600 0.006 0.000 0.985 459 E CA 0.534 56.944 56.400 0.017 0.000 0.814 459 E CB 0.005 29.713 29.700 0.015 0.000 0.752 459 E HN 0.168 nan 8.360 nan 0.000 0.466 460 L N 0.567 121.792 121.223 0.003 0.000 2.465 460 L HA -0.025 4.315 4.340 0.000 0.000 0.224 460 L C 0.370 177.239 176.870 -0.001 0.000 1.145 460 L CA 0.792 55.631 54.840 -0.002 0.000 0.834 460 L CB -0.737 41.320 42.059 -0.004 0.000 0.944 460 L HN 0.011 nan 8.230 nan 0.000 0.451 461 K N -1.421 118.979 120.400 0.000 0.000 3.071 461 K HA -0.206 4.114 4.320 0.000 0.000 0.265 461 K C 0.544 177.141 176.600 -0.005 0.000 1.060 461 K CA 0.558 56.844 56.287 -0.002 0.000 0.767 461 K CB -1.844 30.656 32.500 -0.001 0.000 1.241 461 K HN 0.242 nan 8.250 nan 0.000 0.486 462 L N -0.480 120.739 121.223 -0.007 0.000 2.906 462 L HA 0.097 4.437 4.340 0.000 0.000 0.255 462 L C 1.280 178.140 176.870 -0.017 0.000 1.166 462 L CA -0.276 54.557 54.840 -0.011 0.000 0.977 462 L CB 0.336 42.389 42.059 -0.010 0.000 1.313 462 L HN 0.160 nan 8.230 nan 0.000 0.549 463 E N 0.743 120.932 120.200 -0.017 0.000 2.209 463 E HA -0.218 4.132 4.350 0.000 0.000 0.196 463 E C 1.551 178.136 176.600 -0.025 0.000 0.993 463 E CA 1.214 57.599 56.400 -0.024 0.000 0.819 463 E CB -0.209 29.472 29.700 -0.031 0.000 0.745 463 E HN 0.361 nan 8.360 nan 0.000 0.477 464 K N 0.102 120.490 120.400 -0.021 0.000 2.262 464 K HA 0.064 4.384 4.320 0.000 0.000 0.200 464 K C 1.934 178.524 176.600 -0.017 0.000 1.049 464 K CA 0.876 57.152 56.287 -0.018 0.000 0.979 464 K CB 0.111 32.602 32.500 -0.015 0.000 0.773 464 K HN -0.028 nan 8.250 nan 0.000 0.474 465 K N 1.060 121.449 120.400 -0.017 0.000 2.099 465 K HA 0.065 4.386 4.320 0.000 0.000 0.203 465 K C 0.178 176.763 176.600 -0.025 0.000 1.047 465 K CA 0.679 56.956 56.287 -0.017 0.000 0.963 465 K CB 0.259 32.751 32.500 -0.012 0.000 0.759 465 K HN -0.078 nan 8.250 nan 0.000 0.451 466 L N 2.727 123.931 121.223 -0.033 0.000 2.282 466 L HA 0.368 4.708 4.340 0.000 0.000 0.288 466 L C -0.605 176.225 176.870 -0.066 0.000 1.033 466 L CA -0.869 53.939 54.840 -0.053 0.000 0.807 466 L CB 1.730 43.757 42.059 -0.054 0.000 1.209 466 L HN 0.063 nan 8.230 nan 0.000 0.423 467 K N 3.556 123.903 120.400 -0.088 0.000 2.143 467 K HA 0.506 4.826 4.320 0.000 0.000 0.272 467 K C -0.537 175.964 176.600 -0.165 0.000 1.001 467 K CA -0.389 55.842 56.287 -0.095 0.000 0.915 467 K CB 1.658 34.111 32.500 -0.078 0.000 1.047 467 K HN 0.425 nan 8.250 nan 0.000 0.458 468 I N 3.365 123.853 120.570 -0.136 0.000 2.379 468 I HA 0.107 4.277 4.170 0.000 0.000 0.290 468 I C 0.110 176.069 176.117 -0.264 0.000 1.063 468 I CA -0.259 60.930 61.300 -0.186 0.000 1.351 468 I CB 0.578 38.526 38.000 -0.087 0.000 1.410 468 I HN 0.312 nan 8.210 nan 0.000 0.505 469 R N 5.264 125.460 120.500 -0.506 0.000 2.216 469 R HA 0.379 4.719 4.340 0.000 0.000 0.332 469 R C -0.825 175.285 176.300 -0.315 0.000 1.056 469 R CA -0.471 55.233 56.100 -0.660 0.000 0.901 469 R CB 0.939 30.296 30.300 -1.571 0.000 1.039 469 R HN 0.384 nan 8.270 nan 0.000 0.456 470 V N 3.103 122.984 119.914 -0.056 0.000 2.461 470 V HA 0.117 4.237 4.120 0.000 0.000 0.275 470 V C 0.161 176.388 176.094 0.223 0.000 1.047 470 V CA -0.114 62.212 62.300 0.044 0.000 0.955 470 V CB 1.202 33.021 31.823 -0.006 0.000 0.988 470 V HN 0.651 nan 8.190 nan 0.000 0.471 471 E N 7.512 127.833 120.200 0.202 0.000 2.518 471 E HA 0.425 4.775 4.350 0.000 0.000 0.240 471 E C -2.264 174.434 176.600 0.163 0.000 0.996 471 E CA -2.176 54.391 56.400 0.278 0.000 0.768 471 E CB 1.894 31.797 29.700 0.337 0.000 1.329 471 E HN 0.279 nan 8.360 nan 0.000 0.408 472 P HA -0.047 nan 4.420 nan 0.000 0.221 472 P C 1.135 178.551 177.300 0.192 0.000 1.145 472 P CA 1.155 64.316 63.100 0.102 0.000 0.795 472 P CB 0.339 32.072 31.700 0.054 0.000 0.775 473 G N 0.401 109.288 108.800 0.144 0.000 2.535 473 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 473 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 473 G C 1.143 176.113 174.900 0.115 0.000 1.122 473 G CA 0.379 45.543 45.100 0.108 0.000 0.769 473 G HN 0.466 nan 8.290 nan 0.000 0.549 474 I N -3.412 117.265 120.570 0.178 0.000 3.927 474 I HA 0.501 4.672 4.170 0.000 0.000 0.332 474 I C 0.404 176.744 176.117 0.372 0.000 1.485 474 I CA -1.140 60.283 61.300 0.206 0.000 1.131 474 I CB 0.028 38.112 38.000 0.139 0.000 1.092 474 I HN -0.125 nan 8.210 nan 0.000 0.410 475 F N 3.190 123.283 119.950 0.239 0.000 2.535 475 F HA 0.245 4.772 4.527 0.000 0.000 0.332 475 F C 1.138 177.091 175.800 0.255 0.000 1.208 475 F CA -0.109 58.059 58.000 0.281 0.000 1.330 475 F CB 0.489 39.625 39.000 0.227 0.000 1.167 475 F HN 0.171 nan 8.300 nan 0.000 0.597 476 E N 2.780 122.247 120.200 -1.221 0.000 2.436 476 E HA -0.057 4.294 4.350 0.000 0.000 0.262 476 E C -1.200 175.193 176.600 -0.346 0.000 1.063 476 E CA -0.168 55.668 56.400 -0.939 0.000 0.944 476 E CB 0.143 28.998 29.700 -1.407 0.000 0.950 476 E HN 0.494 nan 8.360 nan 0.000 0.444 477 W N 6.110 127.060 121.300 -0.583 0.000 2.347 477 W HA -0.061 4.599 4.660 0.000 0.000 0.333 477 W C 0.477 176.745 176.519 -0.419 0.000 1.383 477 W CA -0.349 56.522 57.345 -0.789 0.000 1.283 477 W CB 0.120 28.685 29.460 -1.491 0.000 1.253 477 W HN 0.632 nan 8.180 nan 0.000 0.563 478 M N 4.885 124.479 119.600 -0.010 0.000 2.358 478 M HA -0.199 4.281 4.480 0.000 0.000 0.264 478 M C 1.860 177.962 176.300 -0.331 0.000 1.064 478 M CA 1.420 56.693 55.300 -0.045 0.000 1.093 478 M CB -1.120 31.550 32.600 0.117 0.000 1.401 478 M HN 0.517 nan 8.290 nan 0.000 0.440 479 K N 0.162 120.010 120.400 -0.920 0.000 2.173 479 K HA -0.185 4.135 4.320 0.000 0.000 0.207 479 K C 1.108 177.390 176.600 -0.531 0.000 1.046 479 K CA 1.392 57.048 56.287 -1.052 0.000 0.929 479 K CB -0.084 31.018 32.500 -2.330 0.000 0.720 479 K HN 0.359 nan 8.250 nan 0.000 0.453 480 W N 1.421 122.440 121.300 -0.467 0.000 3.223 480 W HA 0.333 4.993 4.660 0.000 0.000 0.389 480 W C -0.405 176.018 176.519 -0.160 0.000 1.118 480 W CA -0.542 56.639 57.345 -0.274 0.000 1.902 480 W CB -0.060 29.261 29.460 -0.233 0.000 1.094 480 W HN -0.067 nan 8.180 nan 0.000 0.666 481 E N -0.289 119.942 120.200 0.052 0.000 2.336 481 E HA 0.555 4.905 4.350 0.000 0.000 0.267 481 E C -0.362 176.287 176.600 0.082 0.000 0.906 481 E CA -0.731 55.731 56.400 0.105 0.000 0.781 481 E CB 2.358 32.182 29.700 0.207 0.000 1.261 481 E HN -0.204 nan 8.360 nan 0.000 0.436 482 A N 0.811 123.688 122.820 0.095 0.000 2.483 482 A HA 0.086 4.406 4.320 0.000 0.000 0.238 482 A C 1.277 178.881 177.584 0.033 0.000 1.070 482 A CA 0.615 52.685 52.037 0.056 0.000 0.770 482 A CB 0.039 19.073 19.000 0.057 0.000 1.008 482 A HN 0.652 nan 8.150 nan 0.000 0.497 483 S N 1.409 117.115 115.700 0.009 0.000 2.419 483 S HA -0.142 4.328 4.470 0.000 0.000 0.233 483 S C 1.296 175.877 174.600 -0.031 0.000 1.016 483 S CA 1.274 59.471 58.200 -0.006 0.000 0.974 483 S CB -0.176 63.019 63.200 -0.008 0.000 0.786 483 S HN 0.811 nan 8.310 nan 0.000 0.492 484 K N 1.544 121.919 120.400 -0.041 0.000 2.404 484 K HA 0.452 4.772 4.320 0.000 0.000 0.194 484 K C 1.803 178.315 176.600 -0.147 0.000 1.023 484 K CA 0.694 56.934 56.287 -0.079 0.000 1.094 484 K CB -0.687 31.780 32.500 -0.054 0.000 0.841 484 K HN 0.338 nan 8.250 nan 0.000 0.523 485 A N 2.539 125.274 122.820 -0.141 0.000 1.892 485 A HA -0.233 4.087 4.320 0.000 0.000 0.218 485 A C 2.450 179.594 177.584 -0.734 0.000 1.188 485 A CA 2.873 54.758 52.037 -0.254 0.000 0.631 485 A CB -1.374 17.610 19.000 -0.026 0.000 0.822 485 A HN 0.605 nan 8.150 nan 0.000 0.447 486 T N -1.557 112.554 114.554 -0.738 0.000 2.881 486 T HA -0.043 4.308 4.350 0.000 0.000 0.270 486 T C 1.585 175.887 174.700 -0.664 0.000 1.068 486 T CA 1.450 62.941 62.100 -1.015 0.000 1.131 486 T CB -0.585 68.038 68.868 -0.407 0.000 0.871 486 T HN 0.327 nan 8.240 nan 0.000 0.479 487 L N 0.353 121.335 121.223 -0.401 0.000 2.551 487 L HA 0.120 4.460 4.340 0.000 0.000 0.228 487 L C 2.253 178.988 176.870 -0.226 0.000 1.153 487 L CA 0.842 55.541 54.840 -0.235 0.000 0.851 487 L CB -0.268 41.700 42.059 -0.152 0.000 0.959 487 L HN 0.331 nan 8.230 nan 0.000 0.451 488 T N -1.453 112.897 114.554 -0.340 0.000 3.058 488 T HA 0.218 4.568 4.350 0.000 0.000 0.278 488 T C 0.311 174.917 174.700 -0.155 0.000 0.974 488 T CA -0.472 61.494 62.100 -0.223 0.000 0.893 488 T CB 0.128 68.895 68.868 -0.170 0.000 1.138 488 T HN -0.161 nan 8.240 nan 0.000 0.529 489 F N 2.070 121.949 119.950 -0.118 0.000 2.629 489 F HA 0.207 4.734 4.527 0.000 0.000 0.369 489 F C 0.894 176.619 175.800 -0.124 0.000 1.125 489 F CA -1.198 56.726 58.000 -0.126 0.000 1.330 489 F CB -0.057 38.853 39.000 -0.149 0.000 1.071 489 F HN 0.019 nan 8.300 nan 0.000 0.595 490 L N 2.370 123.641 121.223 0.079 0.000 2.485 490 L HA 0.066 4.406 4.340 0.000 0.000 0.275 490 L C 0.949 177.824 176.870 0.009 0.000 1.207 490 L CA -0.271 54.561 54.840 -0.013 0.000 0.855 490 L CB 0.265 42.284 42.059 -0.066 0.000 1.114 490 L HN 0.810 nan 8.230 nan 0.000 0.485 491 T N -0.104 114.451 114.554 0.002 0.000 2.860 491 T HA 0.095 4.445 4.350 0.000 0.000 0.299 491 T C 1.236 175.934 174.700 -0.003 0.000 1.045 491 T CA -0.886 61.219 62.100 0.008 0.000 1.071 491 T CB 0.899 69.773 68.868 0.009 0.000 0.985 491 T HN 0.334 nan 8.240 nan 0.000 0.537 492 L N 1.083 122.308 121.223 0.002 0.000 2.079 492 L HA -0.012 4.328 4.340 0.000 0.000 0.210 492 L C 2.640 179.524 176.870 0.023 0.000 1.081 492 L CA 1.699 56.542 54.840 0.006 0.000 0.752 492 L CB -1.649 40.420 42.059 0.016 0.000 0.896 492 L HN 0.762 nan 8.230 nan 0.000 0.433 493 E N -0.366 119.849 120.200 0.024 0.000 2.051 493 E HA -0.180 4.170 4.350 0.000 0.000 0.192 493 E C 2.173 178.800 176.600 0.044 0.000 0.991 493 E CA 1.220 57.639 56.400 0.032 0.000 0.799 493 E CB -0.181 29.533 29.700 0.024 0.000 0.748 493 E HN 0.499 nan 8.360 nan 0.000 0.449 494 E N 0.222 120.445 120.200 0.038 0.000 2.110 494 E HA -0.163 4.188 4.350 0.000 0.000 0.193 494 E C 2.120 178.778 176.600 0.096 0.000 0.988 494 E CA 0.781 57.213 56.400 0.054 0.000 0.804 494 E CB -0.155 29.561 29.700 0.027 0.000 0.745 494 E HN 0.199 nan 8.360 nan 0.000 0.458 495 L N 0.754 122.018 121.223 0.069 0.000 2.017 495 L HA -0.213 4.127 4.340 0.000 0.000 0.208 495 L C 2.544 179.569 176.870 0.258 0.000 1.073 495 L CA 1.176 56.094 54.840 0.130 0.000 0.745 495 L CB -0.312 41.716 42.059 -0.051 0.000 0.894 495 L HN 0.003 nan 8.230 nan 0.000 0.432 496 K N 0.536 121.020 120.400 0.140 0.000 2.032 496 K HA -0.218 4.103 4.320 0.000 0.000 0.209 496 K C 1.932 178.591 176.600 0.099 0.000 1.048 496 K CA 1.564 57.918 56.287 0.111 0.000 0.927 496 K CB -0.095 32.444 32.500 0.065 0.000 0.712 496 K HN 0.250 nan 8.250 nan 0.000 0.441 497 E N -0.739 119.516 120.200 0.093 0.000 2.097 497 E HA -0.206 4.144 4.350 0.000 0.000 0.196 497 E C 1.300 177.951 176.600 0.086 0.000 1.000 497 E CA 1.296 57.743 56.400 0.077 0.000 0.804 497 E CB -0.168 29.576 29.700 0.074 0.000 0.740 497 E HN 0.412 nan 8.360 nan 0.000 0.454 498 A N 0.744 123.655 122.820 0.152 0.000 2.327 498 A HA 0.059 4.379 4.320 0.000 0.000 0.228 498 A C 0.675 178.229 177.584 -0.049 0.000 1.275 498 A CA 0.474 52.596 52.037 0.142 0.000 0.875 498 A CB -0.310 18.895 19.000 0.341 0.000 0.925 498 A HN 0.361 nan 8.150 nan 0.000 0.493 499 N N -2.521 116.155 118.700 -0.039 0.000 2.901 499 N HA -0.176 4.564 4.740 0.000 0.000 0.248 499 N C -0.931 174.422 175.510 -0.261 0.000 1.044 499 N CA 0.627 53.586 53.050 -0.151 0.000 0.847 499 N CB -2.404 35.963 38.487 -0.200 0.000 1.127 499 N HN 0.345 nan 8.380 nan 0.000 0.562 500 F N 0.963 120.900 119.950 -0.021 0.000 2.424 500 F HA 0.318 4.845 4.527 0.000 0.000 0.356 500 F C 1.345 177.124 175.800 -0.035 0.000 1.110 500 F CA -0.763 57.214 58.000 -0.038 0.000 1.161 500 F CB 0.676 39.654 39.000 -0.036 0.000 1.115 500 F HN 0.017 nan 8.300 nan 0.000 0.507 501 N N 3.998 122.757 118.700 0.098 0.000 3.178 501 N HA 0.084 4.824 4.740 0.000 0.000 0.300 501 N C -0.712 174.818 175.510 0.034 0.000 1.242 501 N CA -0.228 52.847 53.050 0.043 0.000 1.192 501 N CB -0.252 38.236 38.487 0.001 0.000 1.463 501 N HN 0.371 nan 8.380 nan 0.000 0.539 502 V N -0.842 119.103 119.914 0.051 0.000 2.834 502 V HA 0.343 4.463 4.120 0.000 0.000 0.301 502 V C 0.530 176.622 176.094 -0.003 0.000 1.066 502 V CA -0.979 61.327 62.300 0.009 0.000 1.052 502 V CB 1.352 33.183 31.823 0.012 0.000 1.021 502 V HN 0.219 nan 8.190 nan 0.000 0.480 503 D N 2.565 122.950 120.400 -0.024 0.000 2.365 503 D HA 0.274 4.914 4.640 0.000 0.000 0.237 503 D C 0.904 177.236 176.300 0.054 0.000 1.190 503 D CA 0.008 54.008 54.000 -0.001 0.000 0.867 503 D CB 1.070 41.845 40.800 -0.042 0.000 1.050 503 D HN 0.650 nan 8.370 nan 0.000 0.491 504 L N 2.423 123.671 121.223 0.043 0.000 2.291 504 L HA -0.055 4.285 4.340 0.000 0.000 0.214 504 L C 1.201 178.103 176.870 0.052 0.000 1.120 504 L CA 0.704 55.571 54.840 0.045 0.000 0.799 504 L CB 0.082 42.160 42.059 0.030 0.000 0.925 504 L HN 0.278 nan 8.230 nan 0.000 0.446 505 D N -1.430 119.008 120.400 0.063 0.000 2.349 505 D HA -0.029 4.611 4.640 0.000 0.000 0.214 505 D C 0.139 176.495 176.300 0.092 0.000 1.063 505 D CA 0.081 54.116 54.000 0.059 0.000 0.847 505 D CB 0.208 41.037 40.800 0.049 0.000 0.933 505 D HN 0.137 nan 8.370 nan 0.000 0.513 506 Y N 3.448 123.747 120.300 -0.003 0.000 2.436 506 Y HA 0.085 4.636 4.550 0.000 0.000 0.336 506 Y C 0.371 176.285 175.900 0.024 0.000 1.049 506 Y CA -0.912 57.194 58.100 0.011 0.000 1.294 506 Y CB 0.316 38.772 38.460 -0.007 0.000 1.179 506 Y HN -0.176 nan 8.280 nan 0.000 0.520 507 R N 8.018 128.205 120.500 -0.521 0.000 2.205 507 R HA 0.372 4.712 4.340 0.000 0.000 0.342 507 R C -2.819 173.034 176.300 -0.745 0.000 1.058 507 R CA -1.886 53.940 56.100 -0.456 0.000 0.904 507 R CB 0.273 30.438 30.300 -0.226 0.000 1.089 507 R HN 0.435 nan 8.270 nan 0.000 0.471 508 P HA -0.010 nan 4.420 nan 0.000 0.269 508 P C 0.401 177.600 177.300 -0.168 0.000 1.215 508 P CA -0.025 62.880 63.100 -0.325 0.000 0.780 508 P CB 0.981 32.656 31.700 -0.041 0.000 0.898 509 A N 2.568 125.355 122.820 -0.055 0.000 1.908 509 A HA -0.102 4.218 4.320 0.000 0.000 0.218 509 A C 1.003 178.573 177.584 -0.023 0.000 1.181 509 A CA 1.450 53.467 52.037 -0.033 0.000 0.627 509 A CB -0.747 18.247 19.000 -0.009 0.000 0.818 509 A HN 0.512 nan 8.150 nan 0.000 0.445 510 L N 0.163 121.390 121.223 0.006 0.000 2.372 510 L HA 0.525 4.866 4.340 0.000 0.000 0.274 510 L C -2.842 174.045 176.870 0.028 0.000 0.988 510 L CA -2.480 52.372 54.840 0.019 0.000 0.833 510 L CB 1.948 44.032 42.059 0.043 0.000 1.236 510 L HN -0.118 nan 8.230 nan 0.000 0.410 511 P HA 0.215 nan 4.420 nan 0.000 0.271 511 P C 0.034 177.362 177.300 0.046 0.000 1.218 511 P CA -0.345 62.766 63.100 0.018 0.000 0.780 511 P CB 0.489 32.191 31.700 0.004 0.000 0.901 512 R N 1.356 121.891 120.500 0.060 0.000 2.105 512 R HA -0.134 4.206 4.340 0.000 0.000 0.239 512 R C 1.104 177.447 176.300 0.071 0.000 1.135 512 R CA 1.688 57.851 56.100 0.106 0.000 0.967 512 R CB -1.816 28.590 30.300 0.178 0.000 0.861 512 R HN 0.347 nan 8.270 nan 0.000 0.442 513 C N 1.018 120.341 119.300 0.039 0.000 2.472 513 C HA 0.117 4.577 4.460 0.000 0.000 0.278 513 C C 2.214 177.216 174.990 0.021 0.000 1.447 513 C CA 0.573 59.601 59.018 0.017 0.000 1.773 513 C CB -0.799 26.945 27.740 0.006 0.000 1.793 513 C HN 0.544 nan 8.230 nan 0.000 0.544 514 S N 0.306 116.025 115.700 0.033 0.000 2.528 514 S HA 0.182 4.652 4.470 0.000 0.000 0.219 514 S C 0.579 175.212 174.600 0.055 0.000 0.985 514 S CA 0.096 58.316 58.200 0.034 0.000 0.914 514 S CB -0.125 63.092 63.200 0.028 0.000 0.776 514 S HN 0.554 nan 8.310 nan 0.000 0.526 515 L N 2.465 123.734 121.223 0.076 0.000 2.462 515 L HA 0.183 4.523 4.340 0.000 0.000 0.272 515 L C -0.067 176.854 176.870 0.084 0.000 1.166 515 L CA 0.459 55.367 54.840 0.113 0.000 0.880 515 L CB 0.142 42.294 42.059 0.153 0.000 1.142 515 L HN 0.157 nan 8.230 nan 0.000 0.473 516 M N 5.631 125.290 119.600 0.097 0.000 2.149 516 M HA 0.262 4.742 4.480 0.000 0.000 0.342 516 M C -1.571 174.778 176.300 0.082 0.000 1.068 516 M CA -1.684 53.660 55.300 0.072 0.000 0.991 516 M CB 1.761 34.400 32.600 0.064 0.000 1.596 516 M HN 0.237 nan 8.290 nan 0.000 0.439 517 P HA -0.165 nan 4.420 nan 0.000 0.216 517 P C 0.694 178.002 177.300 0.013 0.000 1.150 517 P CA 1.249 64.367 63.100 0.030 0.000 0.843 517 P CB 0.174 31.880 31.700 0.010 0.000 0.787 518 A N -0.416 122.421 122.820 0.028 0.000 2.327 518 A HA 0.028 4.348 4.320 0.000 0.000 0.228 518 A C 0.659 178.291 177.584 0.081 0.000 1.275 518 A CA -0.271 51.785 52.037 0.031 0.000 0.875 518 A CB -1.302 17.715 19.000 0.028 0.000 0.925 518 A HN 0.318 nan 8.150 nan 0.000 0.493 519 E N 1.298 121.572 120.200 0.123 0.000 2.465 519 E HA 0.219 4.569 4.350 0.000 0.000 0.260 519 E C 0.220 177.016 176.600 0.326 0.000 0.980 519 E CA 0.293 56.810 56.400 0.195 0.000 0.927 519 E CB 0.376 30.215 29.700 0.230 0.000 0.934 519 E HN 0.370 nan 8.360 nan 0.000 0.459 520 S N 3.055 118.899 115.700 0.239 0.000 2.614 520 S HA -0.044 4.427 4.470 0.000 0.000 0.265 520 S C 0.736 175.461 174.600 0.209 0.000 1.303 520 S CA -0.523 57.842 58.200 0.274 0.000 1.000 520 S CB 0.574 63.855 63.200 0.135 0.000 0.935 520 S HN 0.691 nan 8.310 nan 0.000 0.551 521 Y N 1.395 121.692 120.300 -0.006 0.000 2.114 521 Y HA -0.205 4.346 4.550 0.000 0.000 0.282 521 Y C 1.745 177.406 175.900 -0.399 0.000 1.165 521 Y CA 2.533 60.261 58.100 -0.619 0.000 1.148 521 Y CB -0.763 37.365 38.460 -0.553 0.000 0.972 521 Y HN 0.739 nan 8.280 nan 0.000 0.504 522 D N -0.101 120.134 120.400 -0.275 0.000 2.123 522 D HA -0.213 4.427 4.640 0.000 0.000 0.196 522 D C 2.134 178.248 176.300 -0.310 0.000 0.992 522 D CA 1.774 55.585 54.000 -0.315 0.000 0.833 522 D CB -0.408 40.318 40.800 -0.123 0.000 0.954 522 D HN 0.559 nan 8.370 nan 0.000 0.455 523 Q N -0.957 118.733 119.800 -0.183 0.000 2.119 523 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 523 Q C 2.045 177.933 176.000 -0.186 0.000 0.972 523 Q CA 0.868 56.593 55.803 -0.130 0.000 0.847 523 Q CB -0.167 28.560 28.738 -0.019 0.000 0.903 523 Q HN 0.402 nan 8.270 nan 0.000 0.433 524 Y N 1.106 121.184 120.300 -0.369 0.000 2.114 524 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 524 Y C 2.074 177.682 175.900 -0.487 0.000 1.143 524 Y CA 1.689 59.526 58.100 -0.440 0.000 1.135 524 Y CB -0.530 37.424 38.460 -0.843 0.000 0.980 524 Y HN 0.007 nan 8.280 nan 0.000 0.499 525 V N -0.970 118.376 119.914 -0.946 0.000 2.515 525 V HA -0.173 3.947 4.120 0.000 0.000 0.250 525 V C 2.158 177.896 176.094 -0.594 0.000 1.058 525 V CA 2.091 63.839 62.300 -0.920 0.000 1.064 525 V CB -1.083 30.203 31.823 -0.895 0.000 0.675 525 V HN 0.402 nan 8.190 nan 0.000 0.461 526 E N 2.496 122.428 120.200 -0.446 0.000 2.051 526 E HA -0.247 4.103 4.350 0.000 0.000 0.192 526 E C 2.222 178.663 176.600 -0.266 0.000 0.991 526 E CA 2.283 58.505 56.400 -0.296 0.000 0.799 526 E CB -0.397 29.175 29.700 -0.213 0.000 0.748 526 E HN 0.818 nan 8.360 nan 0.000 0.449 527 R N -0.511 119.828 120.500 -0.268 0.000 2.148 527 R HA 0.029 4.369 4.340 0.000 0.000 0.227 527 R C 2.437 178.603 176.300 -0.223 0.000 1.103 527 R CA 1.342 57.327 56.100 -0.192 0.000 0.983 527 R CB -1.306 28.928 30.300 -0.109 0.000 0.874 527 R HN 0.166 nan 8.270 nan 0.000 0.451 528 C N 0.897 119.974 119.300 -0.372 0.000 2.432 528 C HA 0.050 4.510 4.460 0.000 0.000 0.277 528 C C 3.095 177.929 174.990 -0.259 0.000 1.249 528 C CA 1.074 59.887 59.018 -0.343 0.000 1.725 528 C CB -1.121 26.299 27.740 -0.533 0.000 2.028 528 C HN 0.748 nan 8.230 nan 0.000 0.477 529 A N 0.130 122.786 122.820 -0.272 0.000 1.902 529 A HA -0.092 4.228 4.320 0.000 0.000 0.217 529 A C 2.273 179.755 177.584 -0.171 0.000 1.181 529 A CA 2.121 54.029 52.037 -0.215 0.000 0.623 529 A CB -0.718 18.157 19.000 -0.209 0.000 0.818 529 A HN 0.377 nan 8.150 nan 0.000 0.443 530 V N 0.046 119.866 119.914 -0.156 0.000 2.295 530 V HA -0.239 3.881 4.120 0.000 0.000 0.246 530 V C 2.804 178.834 176.094 -0.106 0.000 1.049 530 V CA 2.383 64.614 62.300 -0.115 0.000 1.024 530 V CB -0.933 30.832 31.823 -0.098 0.000 0.648 530 V HN 0.574 nan 8.190 nan 0.000 0.447 531 S N -0.393 115.242 115.700 -0.108 0.000 2.370 531 S HA -0.210 4.260 4.470 0.000 0.000 0.226 531 S C 1.984 176.495 174.600 -0.148 0.000 1.033 531 S CA 1.628 59.773 58.200 -0.093 0.000 1.011 531 S CB -0.361 62.798 63.200 -0.067 0.000 0.852 531 S HN 0.365 nan 8.310 nan 0.000 0.457 532 M N 1.212 120.704 119.600 -0.181 0.000 2.175 532 M HA 0.007 4.487 4.480 0.000 0.000 0.264 532 M C 2.469 178.644 176.300 -0.209 0.000 1.063 532 M CA 1.271 56.432 55.300 -0.231 0.000 1.119 532 M CB -2.122 30.329 32.600 -0.248 0.000 1.377 532 M HN 0.440 nan 8.290 nan 0.000 0.415 533 G N -0.382 108.324 108.800 -0.157 0.000 2.446 533 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 533 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 533 G C 1.488 176.339 174.900 -0.082 0.000 1.168 533 G CA 1.061 46.095 45.100 -0.109 0.000 0.771 533 G HN 0.569 nan 8.290 nan 0.000 0.551 534 Q N -0.220 119.533 119.800 -0.079 0.000 2.083 534 Q HA 0.001 4.341 4.340 0.000 0.000 0.198 534 Q C 2.598 178.565 176.000 -0.055 0.000 0.969 534 Q CA 0.852 56.633 55.803 -0.037 0.000 0.838 534 Q CB -0.195 28.537 28.738 -0.009 0.000 0.900 534 Q HN 0.551 nan 8.270 nan 0.000 0.436 535 I N 1.398 121.853 120.570 -0.191 0.000 2.163 535 I HA -0.301 3.869 4.170 0.000 0.000 0.243 535 I C 2.287 178.281 176.117 -0.205 0.000 1.085 535 I CA 1.371 62.423 61.300 -0.414 0.000 1.347 535 I CB -0.378 37.157 38.000 -0.775 0.000 1.044 535 I HN 0.417 nan 8.210 nan 0.000 0.408 536 I N -1.896 118.586 120.570 -0.147 0.000 3.334 536 I HA -0.052 4.119 4.170 0.000 0.000 0.282 536 I C 0.862 177.009 176.117 0.050 0.000 1.313 536 I CA 1.137 62.422 61.300 -0.025 0.000 1.396 536 I CB -0.430 37.554 38.000 -0.027 0.000 1.054 536 I HN 0.192 nan 8.210 nan 0.000 0.495 537 N N 0.670 119.389 118.700 0.031 0.000 2.234 537 N HA 0.130 4.871 4.740 0.000 0.000 0.227 537 N C 0.847 176.410 175.510 0.087 0.000 1.151 537 N CA 0.204 53.289 53.050 0.058 0.000 0.865 537 N CB 0.826 39.336 38.487 0.038 0.000 1.066 537 N HN 0.353 nan 8.380 nan 0.000 0.515 538 T N -0.074 114.555 114.554 0.125 0.000 2.837 538 T HA -0.008 4.343 4.350 0.000 0.000 0.248 538 T C 1.330 176.121 174.700 0.151 0.000 1.033 538 T CA 0.641 62.853 62.100 0.187 0.000 1.150 538 T CB 0.041 69.118 68.868 0.347 0.000 0.865 538 T HN 0.493 nan 8.240 nan 0.000 0.425 539 C N 2.577 121.966 119.300 0.148 0.000 2.955 539 C HA 0.534 4.994 4.460 0.000 0.000 0.262 539 C C -1.739 173.309 174.990 0.098 0.000 1.279 539 C CA -2.112 56.972 59.018 0.110 0.000 1.615 539 C CB -0.149 27.652 27.740 0.103 0.000 1.755 539 C HN 0.285 nan 8.230 nan 0.000 0.452 540 P HA -0.031 nan 4.420 nan 0.000 0.245 540 P C 1.139 178.473 177.300 0.056 0.000 1.212 540 P CA 1.176 64.323 63.100 0.077 0.000 0.774 540 P CB 0.356 32.097 31.700 0.068 0.000 0.999 541 Q N -0.482 119.349 119.800 0.051 0.000 2.061 541 Q HA 0.013 4.353 4.340 0.000 0.000 0.195 541 Q C 0.819 176.842 176.000 0.039 0.000 0.967 541 Q CA 0.356 56.182 55.803 0.037 0.000 0.829 541 Q CB -0.382 28.376 28.738 0.034 0.000 0.900 541 Q HN 0.183 nan 8.270 nan 0.000 0.450 542 D N 0.352 120.781 120.400 0.049 0.000 2.506 542 D HA -0.039 4.601 4.640 0.000 0.000 0.234 542 D C -0.066 176.268 176.300 0.057 0.000 1.143 542 D CA 1.009 55.040 54.000 0.051 0.000 0.871 542 D CB 0.618 41.455 40.800 0.062 0.000 1.190 542 D HN 0.170 nan 8.370 nan 0.000 0.459 543 M N 2.126 121.755 119.600 0.049 0.000 3.114 543 M HA 0.228 4.708 4.480 0.000 0.000 0.386 543 M C 0.510 176.845 176.300 0.059 0.000 1.417 543 M CA -0.397 54.931 55.300 0.047 0.000 0.785 543 M CB 1.270 33.883 32.600 0.021 0.000 1.413 543 M HN 0.290 nan 8.290 nan 0.000 0.498 544 G N 1.212 110.058 108.800 0.077 0.000 2.695 544 G HA2 0.682 4.642 3.960 0.000 0.000 0.213 544 G HA3 0.682 4.642 3.960 0.000 0.000 0.213 544 G C -0.314 174.666 174.900 0.134 0.000 1.406 544 G CA -0.624 44.530 45.100 0.089 0.000 1.049 544 G HN 0.452 nan 8.290 nan 0.000 0.573 545 I N -1.952 118.705 120.570 0.145 0.000 2.437 545 I HA 0.627 4.797 4.170 0.000 0.000 0.298 545 I C -0.661 175.556 176.117 0.166 0.000 0.984 545 I CA -0.497 60.924 61.300 0.201 0.000 1.214 545 I CB 2.246 40.385 38.000 0.232 0.000 1.365 545 I HN 0.177 nan 8.210 nan 0.000 0.469 546 T N 7.241 121.913 114.554 0.197 0.000 2.767 546 T HA 0.493 4.843 4.350 0.000 0.000 0.288 546 T C -0.214 174.588 174.700 0.171 0.000 0.963 546 T CA -0.349 61.865 62.100 0.190 0.000 1.019 546 T CB 1.002 69.997 68.868 0.211 0.000 0.923 546 T HN 0.287 nan 8.240 nan 0.000 0.468 547 L N 4.442 125.754 121.223 0.148 0.000 2.326 547 L HA 0.440 4.781 4.340 0.000 0.000 0.278 547 L C -0.093 176.866 176.870 0.149 0.000 1.092 547 L CA -0.353 54.555 54.840 0.113 0.000 0.810 547 L CB 0.685 42.782 42.059 0.064 0.000 1.153 547 L HN 0.539 nan 8.230 nan 0.000 0.439 548 I N 4.877 125.511 120.570 0.106 0.000 2.437 548 I HA 0.262 4.432 4.170 0.000 0.000 0.279 548 I C -0.380 175.777 176.117 0.068 0.000 1.028 548 I CA -0.468 60.892 61.300 0.100 0.000 1.142 548 I CB 1.442 39.468 38.000 0.042 0.000 1.266 548 I HN 0.096 nan 8.210 nan 0.000 0.461 549 V N 5.625 125.578 119.914 0.065 0.000 2.348 549 V HA 0.600 4.720 4.120 0.000 0.000 0.270 549 V C 0.452 176.551 176.094 0.008 0.000 1.037 549 V CA 0.133 62.451 62.300 0.030 0.000 0.872 549 V CB 1.160 32.998 31.823 0.025 0.000 1.002 549 V HN 0.921 nan 8.190 nan 0.000 0.464 550 S N 3.016 118.702 115.700 -0.024 0.000 3.497 550 S HA 0.521 4.992 4.470 0.000 0.000 0.319 550 S C -0.988 173.501 174.600 -0.186 0.000 1.195 550 S CA -0.613 57.530 58.200 -0.095 0.000 1.118 550 S CB 1.169 64.416 63.200 0.078 0.000 1.495 550 S HN 0.767 nan 8.310 nan 0.000 0.655 551 H N 0.569 119.730 119.070 0.152 0.000 2.559 551 H HA 0.461 5.017 4.556 0.000 0.000 0.343 551 H C 1.181 176.541 175.328 0.052 0.000 1.209 551 H CA -0.271 55.854 56.048 0.129 0.000 1.287 551 H CB 1.094 30.952 29.762 0.160 0.000 1.650 551 H HN 0.511 nan 8.280 nan 0.000 0.567 552 S N 0.765 116.532 115.700 0.111 0.000 2.365 552 S HA -0.238 4.232 4.470 0.000 0.000 0.225 552 S C 2.279 176.947 174.600 0.113 0.000 1.039 552 S CA 1.946 60.167 58.200 0.034 0.000 1.033 552 S CB -0.356 62.820 63.200 -0.040 0.000 0.887 552 S HN 0.757 nan 8.310 nan 0.000 0.447 553 S N 2.587 118.423 115.700 0.227 0.000 2.387 553 S HA -0.151 4.319 4.470 0.000 0.000 0.230 553 S C 2.020 176.900 174.600 0.467 0.000 1.035 553 S CA 1.094 59.529 58.200 0.392 0.000 1.014 553 S CB -0.776 62.806 63.200 0.637 0.000 0.836 553 S HN 0.573 nan 8.310 nan 0.000 0.466 554 A N 1.530 124.564 122.820 0.358 0.000 1.972 554 A HA 0.105 4.425 4.320 0.000 0.000 0.219 554 A C 2.131 179.814 177.584 0.164 0.000 1.169 554 A CA 1.383 53.573 52.037 0.255 0.000 0.635 554 A CB -0.779 18.346 19.000 0.208 0.000 0.810 554 A HN 0.477 nan 8.150 nan 0.000 0.446 555 L N -0.524 120.783 121.223 0.139 0.000 2.265 555 L HA -0.125 4.215 4.340 0.000 0.000 0.215 555 L C 1.921 178.855 176.870 0.106 0.000 1.117 555 L CA 2.091 56.986 54.840 0.092 0.000 0.782 555 L CB -0.482 41.614 42.059 0.061 0.000 0.914 555 L HN 0.516 nan 8.230 nan 0.000 0.441 556 D N -1.672 118.837 120.400 0.181 0.000 2.320 556 D HA -0.099 4.541 4.640 0.000 0.000 0.228 556 D C 2.280 178.674 176.300 0.158 0.000 0.978 556 D CA 0.996 55.123 54.000 0.212 0.000 0.905 556 D CB 0.138 41.170 40.800 0.386 0.000 1.051 556 D HN 0.196 nan 8.370 nan 0.000 0.471 557 S N -0.931 114.892 115.700 0.205 0.000 2.447 557 S HA -0.109 4.362 4.470 0.000 0.000 0.233 557 S C 1.911 176.453 174.600 -0.097 0.000 1.006 557 S CA 0.729 58.924 58.200 -0.008 0.000 0.957 557 S CB -0.583 62.580 63.200 -0.062 0.000 0.773 557 S HN 0.413 nan 8.310 nan 0.000 0.507 558 C N 1.955 121.232 119.300 -0.038 0.000 2.696 558 C HA 0.299 4.759 4.460 0.000 0.000 0.264 558 C C 2.786 177.698 174.990 -0.131 0.000 1.288 558 C CA 0.398 59.357 59.018 -0.098 0.000 1.717 558 C CB -1.078 26.623 27.740 -0.065 0.000 1.893 558 C HN 0.887 nan 8.230 nan 0.000 0.577 559 T N -1.680 112.822 114.554 -0.086 0.000 3.046 559 T HA 0.049 4.399 4.350 0.000 0.000 0.242 559 T C 1.869 176.504 174.700 -0.107 0.000 1.018 559 T CA 0.141 62.176 62.100 -0.108 0.000 1.131 559 T CB -0.281 68.562 68.868 -0.042 0.000 0.904 559 T HN 0.364 nan 8.240 nan 0.000 0.459 560 R N 1.994 122.454 120.500 -0.066 0.000 2.103 560 R HA -0.030 4.310 4.340 0.000 0.000 0.242 560 R C -0.589 175.654 176.300 -0.095 0.000 1.142 560 R CA 1.960 58.024 56.100 -0.060 0.000 0.960 560 R CB -1.526 28.753 30.300 -0.035 0.000 0.858 560 R HN 0.413 nan 8.270 nan 0.000 0.439 561 P HA -0.134 nan 4.420 nan 0.000 0.216 561 P C 1.130 178.333 177.300 -0.163 0.000 1.153 561 P CA 0.952 63.962 63.100 -0.150 0.000 0.848 561 P CB 0.012 31.602 31.700 -0.184 0.000 0.787 562 L N -1.227 119.847 121.223 -0.249 0.000 2.079 562 L HA -0.130 4.211 4.340 0.000 0.000 0.210 562 L C 2.278 179.066 176.870 -0.137 0.000 1.081 562 L CA 1.711 56.318 54.840 -0.387 0.000 0.752 562 L CB -1.384 40.252 42.059 -0.705 0.000 0.896 562 L HN -0.068 nan 8.230 nan 0.000 0.433 563 L N -1.051 120.132 121.223 -0.068 0.000 2.552 563 L HA 0.129 4.469 4.340 0.000 0.000 0.227 563 L C 1.291 178.175 176.870 0.023 0.000 1.146 563 L CA 0.533 55.387 54.840 0.023 0.000 0.858 563 L CB -0.696 41.369 42.059 0.010 0.000 0.969 563 L HN 0.502 nan 8.230 nan 0.000 0.451 564 G N 1.095 109.892 108.800 -0.006 0.000 2.225 564 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 564 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 564 G C -0.085 174.809 174.900 -0.011 0.000 1.060 564 G CA -0.054 45.043 45.100 -0.005 0.000 0.833 564 G HN 0.235 nan 8.290 nan 0.000 0.498 565 L N 0.505 121.715 121.223 -0.022 0.000 2.334 565 L HA 0.619 4.960 4.340 0.000 0.000 0.272 565 L C -1.415 175.435 176.870 -0.032 0.000 1.020 565 L CA -2.358 52.472 54.840 -0.017 0.000 0.812 565 L CB 1.701 43.756 42.059 -0.007 0.000 1.264 565 L HN 0.016 nan 8.230 nan 0.000 0.439 566 P HA 0.324 nan 4.420 nan 0.000 0.279 566 P C -2.680 174.599 177.300 -0.035 0.000 1.252 566 P CA -1.775 61.303 63.100 -0.036 0.000 0.811 566 P CB -0.175 31.512 31.700 -0.022 0.000 1.035 567 P HA 0.091 nan 4.420 nan 0.000 0.265 567 P C 0.369 177.694 177.300 0.041 0.000 1.187 567 P CA 0.389 63.455 63.100 -0.056 0.000 0.766 567 P CB 0.342 31.959 31.700 -0.137 0.000 0.820 568 R N 1.613 122.174 120.500 0.101 0.000 2.784 568 R HA 0.051 4.391 4.340 0.000 0.000 0.266 568 R C 0.855 177.239 176.300 0.139 0.000 1.044 568 R CA -0.207 55.974 56.100 0.137 0.000 1.151 568 R CB 0.257 30.685 30.300 0.214 0.000 1.037 568 R HN 0.511 nan 8.270 nan 0.000 0.478 569 E N 1.466 121.712 120.200 0.077 0.000 2.384 569 E HA -0.106 4.244 4.350 0.000 0.000 0.266 569 E C 0.845 177.389 176.600 -0.093 0.000 1.012 569 E CA -0.008 56.401 56.400 0.015 0.000 0.901 569 E CB 0.988 30.698 29.700 0.018 0.000 0.967 569 E HN 0.707 nan 8.360 nan 0.000 0.435 570 C N 4.182 123.256 119.300 -0.376 0.000 2.385 570 C HA -0.188 4.272 4.460 0.000 0.000 0.275 570 C C 2.344 177.268 174.990 -0.110 0.000 1.199 570 C CA 1.800 60.400 59.018 -0.696 0.000 1.782 570 C CB -1.290 26.017 27.740 -0.721 0.000 2.068 570 C HN 0.878 nan 8.230 nan 0.000 0.471 571 G N -0.717 108.066 108.800 -0.027 0.000 2.418 571 G HA2 -0.250 3.711 3.960 0.000 0.000 0.217 571 G HA3 -0.250 3.711 3.960 0.000 0.000 0.217 571 G C 1.341 176.279 174.900 0.064 0.000 1.158 571 G CA 1.370 46.497 45.100 0.045 0.000 0.771 571 G HN 0.669 nan 8.290 nan 0.000 0.545 572 D N -0.385 120.055 120.400 0.066 0.000 2.144 572 D HA -0.116 4.524 4.640 0.000 0.000 0.200 572 D C 2.011 178.387 176.300 0.128 0.000 0.978 572 D CA 0.443 54.490 54.000 0.078 0.000 0.833 572 D CB -0.326 40.519 40.800 0.075 0.000 0.961 572 D HN 0.204 nan 8.370 nan 0.000 0.470 573 F N 1.306 121.268 119.950 0.021 0.000 2.069 573 F HA -0.131 4.397 4.527 0.000 0.000 0.298 573 F C 2.145 178.031 175.800 0.144 0.000 1.113 573 F CA 2.131 60.185 58.000 0.091 0.000 1.214 573 F CB -0.742 38.310 39.000 0.087 0.000 0.978 573 F HN 0.015 nan 8.300 nan 0.000 0.474 574 A N -0.341 122.519 122.820 0.066 0.000 1.933 574 A HA -0.227 4.093 4.320 0.000 0.000 0.218 574 A C 2.107 179.619 177.584 -0.121 0.000 1.175 574 A CA 1.720 53.754 52.037 -0.006 0.000 0.628 574 A CB -0.965 18.169 19.000 0.225 0.000 0.814 574 A HN 0.563 nan 8.150 nan 0.000 0.444 575 Q N -0.721 119.047 119.800 -0.052 0.000 2.061 575 Q HA -0.124 4.217 4.340 0.000 0.000 0.204 575 Q C 2.002 177.949 176.000 -0.089 0.000 0.984 575 Q CA 1.787 57.553 55.803 -0.061 0.000 0.846 575 Q CB -0.355 28.372 28.738 -0.018 0.000 0.902 575 Q HN 0.662 nan 8.270 nan 0.000 0.421 576 L N -0.902 120.269 121.223 -0.087 0.000 2.027 576 L HA -0.158 4.182 4.340 0.000 0.000 0.206 576 L C 2.051 178.836 176.870 -0.142 0.000 1.074 576 L CA 0.931 55.719 54.840 -0.086 0.000 0.745 576 L CB -0.327 41.712 42.059 -0.035 0.000 0.898 576 L HN 0.097 nan 8.230 nan 0.000 0.433 577 V N 0.217 119.979 119.914 -0.253 0.000 2.278 577 V HA -0.407 3.713 4.120 0.000 0.000 0.251 577 V C 2.728 178.693 176.094 -0.214 0.000 1.062 577 V CA 2.370 64.506 62.300 -0.273 0.000 1.038 577 V CB -0.784 30.785 31.823 -0.423 0.000 0.646 577 V HN 0.561 nan 8.190 nan 0.000 0.447 578 R N 0.052 120.415 120.500 -0.229 0.000 2.154 578 R HA -0.249 4.091 4.340 0.000 0.000 0.248 578 R C 2.057 178.272 176.300 -0.143 0.000 1.155 578 R CA 1.993 57.976 56.100 -0.196 0.000 0.979 578 R CB -0.135 30.060 30.300 -0.175 0.000 0.869 578 R HN 0.494 nan 8.270 nan 0.000 0.452 579 K N -0.290 120.037 120.400 -0.120 0.000 2.367 579 K HA 0.154 4.474 4.320 0.000 0.000 0.194 579 K C -0.027 176.520 176.600 -0.088 0.000 1.027 579 K CA -0.209 56.022 56.287 -0.093 0.000 1.075 579 K CB 0.533 32.989 32.500 -0.074 0.000 0.845 579 K HN 0.075 nan 8.250 nan 0.000 0.529 580 I N 4.276 124.789 120.570 -0.095 0.000 2.452 580 I HA 0.080 4.251 4.170 0.000 0.000 0.287 580 I C -1.851 174.203 176.117 -0.105 0.000 1.079 580 I CA -2.569 58.678 61.300 -0.088 0.000 1.387 580 I CB -0.277 37.673 38.000 -0.082 0.000 1.404 580 I HN -0.028 nan 8.210 nan 0.000 0.522 581 P HA 0.214 nan 4.420 nan 0.000 0.279 581 P C -0.328 176.896 177.300 -0.127 0.000 1.276 581 P CA -0.561 62.471 63.100 -0.113 0.000 0.801 581 P CB 0.587 32.221 31.700 -0.110 0.000 1.127 582 S N 0.888 116.515 115.700 -0.122 0.000 2.552 582 S HA 0.041 4.511 4.470 0.000 0.000 0.289 582 S C 0.947 175.483 174.600 -0.106 0.000 1.304 582 S CA -0.067 58.063 58.200 -0.116 0.000 1.063 582 S CB -0.618 62.547 63.200 -0.057 0.000 0.848 582 S HN 0.509 nan 8.310 nan 0.000 0.499 583 L N 0.240 121.397 121.223 -0.109 0.000 4.429 583 L HA -0.176 4.164 4.340 0.000 0.000 0.422 583 L C 1.067 177.888 176.870 -0.082 0.000 1.149 583 L CA 1.031 55.818 54.840 -0.089 0.000 0.972 583 L CB -2.616 39.388 42.059 -0.092 0.000 2.059 583 L HN 0.927 nan 8.230 nan 0.000 0.870 584 G N 0.306 109.053 108.800 -0.088 0.000 2.491 584 G HA2 0.346 4.306 3.960 0.000 0.000 0.238 584 G HA3 0.346 4.306 3.960 0.000 0.000 0.238 584 G C 0.202 175.076 174.900 -0.044 0.000 1.277 584 G CA -0.222 44.839 45.100 -0.066 0.000 0.851 584 G HN 0.225 nan 8.290 nan 0.000 0.573 585 M N 0.549 120.136 119.600 -0.023 0.000 2.518 585 M HA 0.379 4.860 4.480 0.000 0.000 0.300 585 M C -0.934 175.390 176.300 0.040 0.000 1.175 585 M CA -0.654 54.648 55.300 0.003 0.000 0.890 585 M CB 2.768 35.359 32.600 -0.014 0.000 1.710 585 M HN 0.509 nan 8.290 nan 0.000 0.453 586 C N 2.812 122.156 119.300 0.074 0.000 2.441 586 C HA 0.781 5.241 4.460 0.000 0.000 0.318 586 C C -1.538 173.579 174.990 0.212 0.000 1.222 586 C CA -0.436 58.649 59.018 0.113 0.000 1.474 586 C CB 0.653 28.440 27.740 0.077 0.000 2.125 586 C HN 0.772 nan 8.230 nan 0.000 0.479 587 F N 5.802 125.769 119.950 0.028 0.000 2.493 587 F HA 0.691 5.218 4.527 0.000 0.000 0.329 587 F C -0.397 175.449 175.800 0.076 0.000 1.126 587 F CA -1.160 56.868 58.000 0.047 0.000 0.937 587 F CB 0.994 40.020 39.000 0.045 0.000 1.146 587 F HN 0.693 nan 8.300 nan 0.000 0.442 588 C N 5.004 124.175 119.300 -0.215 0.000 2.408 588 C HA 0.572 5.032 4.460 0.000 0.000 0.321 588 C C -0.386 174.468 174.990 -0.228 0.000 1.245 588 C CA -0.796 58.124 59.018 -0.164 0.000 1.523 588 C CB 1.224 28.979 27.740 0.024 0.000 2.178 588 C HN 0.765 nan 8.230 nan 0.000 0.488 589 E N 1.127 121.202 120.200 -0.208 0.000 2.212 589 E HA 0.305 4.655 4.350 0.000 0.000 0.268 589 E C -0.781 175.642 176.600 -0.296 0.000 0.902 589 E CA -0.374 55.884 56.400 -0.237 0.000 0.779 589 E CB 1.899 31.401 29.700 -0.329 0.000 1.172 589 E HN 0.692 nan 8.360 nan 0.000 0.409 590 E N 2.950 122.698 120.200 -0.754 0.000 2.167 590 E HA 0.042 4.392 4.350 0.000 0.000 0.284 590 E C -0.580 175.675 176.600 -0.574 0.000 1.016 590 E CA -0.558 55.138 56.400 -1.174 0.000 0.817 590 E CB 0.681 29.291 29.700 -1.816 0.000 1.080 590 E HN 0.310 nan 8.360 nan 0.000 0.397 591 N N 4.343 122.782 118.700 -0.435 0.000 2.431 591 N HA -0.051 4.690 4.740 0.000 0.000 0.265 591 N C 1.232 176.597 175.510 -0.242 0.000 1.184 591 N CA -0.014 52.880 53.050 -0.260 0.000 0.943 591 N CB 0.618 38.995 38.487 -0.182 0.000 1.080 591 N HN 0.576 nan 8.380 nan 0.000 0.477 592 R N 3.952 124.340 120.500 -0.186 0.000 2.091 592 R HA -0.137 4.204 4.340 0.000 0.000 0.238 592 R C 0.916 177.149 176.300 -0.111 0.000 1.136 592 R CA 1.256 57.270 56.100 -0.144 0.000 0.959 592 R CB -0.558 29.680 30.300 -0.103 0.000 0.856 592 R HN 0.606 nan 8.270 nan 0.000 0.437 593 E N 0.979 121.122 120.200 -0.095 0.000 2.051 593 E HA -0.157 4.193 4.350 0.000 0.000 0.192 593 E C 1.027 177.584 176.600 -0.070 0.000 0.991 593 E CA 1.761 58.118 56.400 -0.071 0.000 0.799 593 E CB -0.021 29.643 29.700 -0.059 0.000 0.748 593 E HN 0.632 nan 8.360 nan 0.000 0.449 594 D N -2.125 118.223 120.400 -0.086 0.000 2.474 594 D HA 0.069 4.709 4.640 0.000 0.000 0.213 594 D C 1.234 177.481 176.300 -0.087 0.000 1.120 594 D CA 0.775 54.731 54.000 -0.073 0.000 0.836 594 D CB 0.556 41.322 40.800 -0.058 0.000 1.019 594 D HN 0.195 nan 8.370 nan 0.000 0.507 595 G N 1.502 110.218 108.800 -0.140 0.000 2.184 595 G HA2 -0.348 3.612 3.960 0.000 0.000 0.264 595 G HA3 -0.348 3.612 3.960 0.000 0.000 0.264 595 G C 0.205 174.982 174.900 -0.206 0.000 0.975 595 G CA 0.661 45.656 45.100 -0.176 0.000 0.642 595 G HN 0.785 nan 8.290 nan 0.000 0.536 596 K N -0.600 119.698 120.400 -0.171 0.000 2.118 596 K HA 0.534 4.854 4.320 0.000 0.000 0.264 596 K C -0.418 176.070 176.600 -0.186 0.000 1.000 596 K CA -0.992 55.243 56.287 -0.086 0.000 0.929 596 K CB 0.992 33.477 32.500 -0.026 0.000 1.021 596 K HN 0.129 nan 8.250 nan 0.000 0.463 597 W N 1.502 122.767 121.300 -0.058 0.000 2.496 597 W HA 0.342 5.002 4.660 0.000 0.000 0.327 597 W C -0.500 175.973 176.519 -0.075 0.000 1.086 597 W CA -0.231 57.068 57.345 -0.077 0.000 1.222 597 W CB 1.454 30.868 29.460 -0.078 0.000 1.304 597 W HN 0.505 nan 8.180 nan 0.000 0.547 598 D N 1.915 122.388 120.400 0.121 0.000 2.671 598 D HA 0.351 4.992 4.640 0.000 0.000 0.232 598 D C -0.853 175.459 176.300 0.021 0.000 1.114 598 D CA -0.719 53.309 54.000 0.046 0.000 0.858 598 D CB 2.457 43.251 40.800 -0.009 0.000 1.544 598 D HN 0.096 nan 8.370 nan 0.000 0.471 599 L N 1.485 122.719 121.223 0.018 0.000 2.410 599 L HA 0.283 4.623 4.340 0.000 0.000 0.273 599 L C -0.279 176.595 176.870 0.007 0.000 1.152 599 L CA -0.131 54.716 54.840 0.012 0.000 0.855 599 L CB 0.891 42.968 42.059 0.031 0.000 1.129 599 L HN 0.005 nan 8.230 nan 0.000 0.463 600 V N 3.035 122.957 119.914 0.013 0.000 2.962 600 V HA 0.256 4.376 4.120 0.000 0.000 0.313 600 V C 0.004 176.211 176.094 0.188 0.000 1.099 600 V CA -1.146 61.192 62.300 0.062 0.000 0.971 600 V CB 2.221 34.031 31.823 -0.022 0.000 1.028 600 V HN 0.679 nan 8.190 nan 0.000 0.430 601 N N 3.258 122.059 118.700 0.167 0.000 2.357 601 N HA 0.097 4.838 4.740 0.000 0.000 0.257 601 N C -2.432 173.221 175.510 0.238 0.000 1.250 601 N CA -0.564 52.581 53.050 0.158 0.000 0.862 601 N CB 0.909 39.454 38.487 0.098 0.000 1.066 601 N HN 0.411 nan 8.380 nan 0.000 0.468 602 P HA 0.077 nan 4.420 nan 0.000 0.270 602 P C -1.803 175.423 177.300 -0.123 0.000 1.223 602 P CA -0.924 62.169 63.100 -0.012 0.000 0.785 602 P CB 0.189 31.870 31.700 -0.032 0.000 0.923 603 P HA 0.006 nan 4.420 nan 0.000 0.245 603 P C -0.035 177.184 177.300 -0.135 0.000 1.212 603 P CA 0.701 63.674 63.100 -0.212 0.000 0.774 603 P CB 0.385 31.893 31.700 -0.321 0.000 0.999 604 V N -1.202 118.634 119.914 -0.129 0.000 2.604 604 V HA 0.464 4.584 4.120 0.000 0.000 0.305 604 V C -0.177 175.881 176.094 -0.061 0.000 1.043 604 V CA -1.230 61.018 62.300 -0.087 0.000 0.888 604 V CB 2.154 33.921 31.823 -0.093 0.000 0.995 604 V HN -0.203 nan 8.190 nan 0.000 0.429 605 K N 2.725 123.098 120.400 -0.044 0.000 2.286 605 K HA 0.274 4.594 4.320 0.000 0.000 0.256 605 K C 0.550 177.128 176.600 -0.036 0.000 0.999 605 K CA 0.348 56.616 56.287 -0.031 0.000 0.908 605 K CB 0.417 32.904 32.500 -0.021 0.000 0.981 605 K HN 0.918 nan 8.250 nan 0.000 0.500 606 T N 0.550 115.087 114.554 -0.028 0.000 2.856 606 T HA 0.200 4.551 4.350 0.000 0.000 0.306 606 T C -0.867 173.814 174.700 -0.032 0.000 1.062 606 T CA -0.508 61.572 62.100 -0.034 0.000 1.083 606 T CB 0.261 69.112 68.868 -0.028 0.000 0.984 606 T HN 0.283 nan 8.240 nan 0.000 0.542 607 L N 3.885 125.083 121.223 -0.041 0.000 2.342 607 L HA 0.549 4.889 4.340 0.000 0.000 0.276 607 L C -0.590 176.261 176.870 -0.031 0.000 0.997 607 L CA -0.016 54.811 54.840 -0.021 0.000 0.838 607 L CB 1.576 43.609 42.059 -0.043 0.000 1.224 607 L HN 0.686 nan 8.230 nan 0.000 0.416 608 T N 4.389 118.944 114.554 0.000 0.000 2.791 608 T HA 0.667 5.017 4.350 0.000 0.000 0.288 608 T C -0.922 173.804 174.700 0.043 0.000 0.999 608 T CA -0.335 61.741 62.100 -0.040 0.000 0.952 608 T CB 0.505 69.357 68.868 -0.026 0.000 0.938 608 T HN 0.806 nan 8.240 nan 0.000 0.444 609 H N 0.349 119.436 119.070 0.029 0.000 2.977 609 H HA 0.821 5.377 4.556 0.000 0.000 0.350 609 H C 0.186 175.522 175.328 0.013 0.000 1.238 609 H CA -1.141 54.931 56.048 0.040 0.000 1.124 609 H CB 0.705 30.529 29.762 0.103 0.000 1.866 609 H HN 0.653 nan 8.280 nan 0.000 0.550 610 G N -0.475 108.453 108.800 0.213 0.000 2.535 610 G HA2 0.555 4.515 3.960 0.000 0.000 0.303 610 G HA3 0.555 4.515 3.960 0.000 0.000 0.303 610 G C -0.350 174.660 174.900 0.184 0.000 1.237 610 G CA -0.510 44.659 45.100 0.115 0.000 0.986 610 G HN 0.902 nan 8.290 nan 0.000 0.494 611 A N -0.565 122.295 122.820 0.067 0.000 2.249 611 A HA 0.599 4.919 4.320 0.000 0.000 0.281 611 A C 0.280 177.867 177.584 0.005 0.000 1.127 611 A CA -0.614 51.447 52.037 0.040 0.000 0.833 611 A CB 0.546 19.539 19.000 -0.012 0.000 1.140 611 A HN 0.690 nan 8.150 nan 0.000 0.502 612 N N -0.427 118.261 118.700 -0.020 0.000 2.500 612 N HA 0.330 5.071 4.740 0.000 0.000 0.291 612 N C -0.725 174.765 175.510 -0.034 0.000 1.092 612 N CA -0.164 52.864 53.050 -0.037 0.000 0.890 612 N CB 1.533 39.994 38.487 -0.044 0.000 1.466 612 N HN 0.782 nan 8.380 nan 0.000 0.507 613 S N 1.721 117.400 115.700 -0.035 0.000 2.617 613 S HA 0.233 4.704 4.470 0.000 0.000 0.269 613 S C 0.532 175.152 174.600 0.033 0.000 1.292 613 S CA -0.623 57.565 58.200 -0.020 0.000 1.010 613 S CB 1.627 64.803 63.200 -0.040 0.000 0.944 613 S HN 0.306 nan 8.310 nan 0.000 0.536 614 V N 2.533 122.482 119.914 0.059 0.000 2.999 614 V HA 0.468 4.588 4.120 0.000 0.000 0.307 614 V C -0.636 175.574 176.094 0.193 0.000 1.084 614 V CA 0.268 62.642 62.300 0.125 0.000 1.155 614 V CB 0.477 32.370 31.823 0.116 0.000 0.975 614 V HN 0.819 nan 8.190 nan 0.000 0.490 615 F N 5.376 125.342 119.950 0.026 0.000 2.622 615 F HA 0.518 5.045 4.527 0.000 0.000 0.318 615 F C -0.831 175.023 175.800 0.090 0.000 1.135 615 F CA -0.842 57.176 58.000 0.030 0.000 1.015 615 F CB 1.550 40.563 39.000 0.022 0.000 1.275 615 F HN 0.549 nan 8.300 nan 0.000 0.457 616 N N 5.921 124.241 118.700 -0.633 0.000 2.480 616 N HA 0.153 4.893 4.740 0.000 0.000 0.289 616 N C 0.070 175.183 175.510 -0.661 0.000 1.073 616 N CA -0.722 52.004 53.050 -0.540 0.000 0.885 616 N CB 1.072 39.454 38.487 -0.175 0.000 1.421 616 N HN 0.854 nan 8.380 nan 0.000 0.503 617 W N 4.339 125.124 121.300 -0.858 0.000 2.355 617 W HA -0.113 4.547 4.660 0.000 0.000 0.309 617 W C 0.977 177.452 176.519 -0.074 0.000 1.206 617 W CA 1.121 58.250 57.345 -0.360 0.000 1.284 617 W CB 0.181 29.634 29.460 -0.013 0.000 1.145 617 W HN 0.608 nan 8.180 nan 0.000 0.502 618 R N 0.236 120.696 120.500 -0.066 0.000 2.091 618 R HA -0.199 4.141 4.340 0.000 0.000 0.238 618 R C 1.742 177.939 176.300 -0.172 0.000 1.136 618 R CA 2.115 58.131 56.100 -0.140 0.000 0.959 618 R CB -0.631 29.652 30.300 -0.028 0.000 0.856 618 R HN 0.134 nan 8.270 nan 0.000 0.437 619 N N -0.385 118.250 118.700 -0.108 0.000 2.396 619 N HA -0.159 4.581 4.740 0.000 0.000 0.180 619 N C 0.964 176.477 175.510 0.005 0.000 1.028 619 N CA 0.707 53.724 53.050 -0.055 0.000 0.893 619 N CB -0.174 38.302 38.487 -0.018 0.000 0.967 619 N HN 0.395 nan 8.380 nan 0.000 0.440 620 W N 1.310 122.442 121.300 -0.280 0.000 2.467 620 W HA 0.122 4.782 4.660 0.000 0.000 0.275 620 W C 0.233 176.542 176.519 -0.351 0.000 1.239 620 W CA -0.085 57.110 57.345 -0.251 0.000 1.266 620 W CB 0.127 29.498 29.460 -0.148 0.000 1.112 620 W HN -0.082 nan 8.180 nan 0.000 0.576 621 I N 0.000 120.210 120.570 -0.600 0.000 2.984 621 I HA 0.000 4.170 4.170 0.000 0.000 0.288 621 I CA 0.000 60.897 61.300 -0.672 0.000 1.566 621 I CB 0.000 37.683 38.000 -0.529 0.000 1.214 621 I HN 0.000 nan 8.210 nan 0.000 0.494