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 3d6a_1_A 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 WRNWIS 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 0.000 174.585 174.600 -0.025 0.000 1.055 357 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 357 S CB 0.000 63.205 63.200 0.008 0.000 0.593 358 R N 0.431 120.919 120.500 -0.020 0.000 2.480 358 R HA 0.526 4.866 4.340 0.000 0.000 0.306 358 R C -0.189 176.086 176.300 -0.041 0.000 0.958 358 R CA -0.793 55.267 56.100 -0.067 0.000 0.861 358 R CB 1.833 32.078 30.300 -0.091 0.000 1.171 358 R HN 0.664 nan 8.270 nan 0.000 0.445 359 R N 1.216 121.660 120.500 -0.093 0.000 2.623 359 R HA 0.189 4.529 4.340 0.000 0.000 0.271 359 R C -0.382 175.918 176.300 -0.001 0.000 1.043 359 R CA 0.357 56.443 56.100 -0.024 0.000 1.083 359 R CB 0.674 30.939 30.300 -0.058 0.000 0.974 359 R HN 0.834 nan 8.270 nan 0.000 0.436 360 G N 3.521 112.434 108.800 0.189 0.000 2.563 360 G HA2 0.535 4.495 3.960 0.000 0.000 0.302 360 G HA3 0.535 4.495 3.960 0.000 0.000 0.302 360 G C -1.186 173.927 174.900 0.355 0.000 1.301 360 G CA -0.600 44.638 45.100 0.231 0.000 0.965 360 G HN 0.437 nan 8.290 nan 0.000 0.480 361 I N 1.711 122.440 120.570 0.264 0.000 2.410 361 I HA 0.302 4.472 4.170 0.000 0.000 0.286 361 I C -1.068 175.224 176.117 0.291 0.000 1.009 361 I CA -0.639 60.765 61.300 0.173 0.000 1.111 361 I CB 1.538 39.476 38.000 -0.103 0.000 1.262 361 I HN 0.258 nan 8.210 nan 0.000 0.443 362 L N 8.696 130.116 121.223 0.328 0.000 2.276 362 L HA 0.472 4.812 4.340 0.000 0.000 0.286 362 L C -0.497 176.461 176.870 0.147 0.000 1.024 362 L CA -0.360 54.666 54.840 0.311 0.000 0.826 362 L CB 1.430 43.602 42.059 0.189 0.000 1.211 362 L HN 0.255 nan 8.230 nan 0.000 0.422 363 V N 6.704 126.689 119.914 0.118 0.000 2.432 363 V HA 0.451 4.571 4.120 0.000 0.000 0.275 363 V C 0.225 176.350 176.094 0.052 0.000 1.043 363 V CA -0.332 62.009 62.300 0.068 0.000 0.925 363 V CB 1.139 32.993 31.823 0.052 0.000 0.985 363 V HN 0.561 nan 8.190 nan 0.000 0.466 364 I N 4.687 125.278 120.570 0.035 0.000 2.466 364 I HA 0.498 4.668 4.170 0.000 0.000 0.289 364 I C 0.197 176.304 176.117 -0.017 0.000 1.026 364 I CA -0.632 60.673 61.300 0.007 0.000 1.078 364 I CB 1.788 39.793 38.000 0.008 0.000 1.249 364 I HN 0.571 nan 8.210 nan 0.000 0.429 365 R N 4.553 125.016 120.500 -0.061 0.000 2.594 365 R HA 0.197 4.538 4.340 0.000 0.000 0.272 365 R C -0.185 176.018 176.300 -0.162 0.000 1.074 365 R CA -0.443 55.563 56.100 -0.158 0.000 1.105 365 R CB 0.628 30.789 30.300 -0.231 0.000 1.008 365 R HN 0.686 nan 8.270 nan 0.000 0.472 366 H N 0.857 119.897 119.070 -0.050 0.000 2.822 366 H HA 0.241 4.797 4.556 0.000 0.000 0.373 366 H C 0.534 175.848 175.328 -0.023 0.000 1.223 366 H CA -0.047 55.977 56.048 -0.040 0.000 1.436 366 H CB 0.234 29.960 29.762 -0.059 0.000 1.439 366 H HN 0.718 nan 8.280 nan 0.000 0.618 367 G N -0.037 108.869 108.800 0.176 0.000 2.653 367 G HA2 0.070 4.031 3.960 0.000 0.000 0.265 367 G HA3 0.070 4.031 3.960 0.000 0.000 0.265 367 G C -0.537 174.479 174.900 0.192 0.000 1.237 367 G CA -0.651 44.516 45.100 0.111 0.000 0.946 367 G HN 0.915 nan 8.290 nan 0.000 0.522 368 E N 0.012 120.270 120.200 0.098 0.000 2.558 368 E HA 0.003 4.353 4.350 0.000 0.000 0.255 368 E C 0.540 177.158 176.600 0.031 0.000 0.968 368 E CA 0.025 56.466 56.400 0.068 0.000 0.939 368 E CB 0.322 30.048 29.700 0.044 0.000 0.921 368 E HN 0.419 nan 8.360 nan 0.000 0.477 369 R N 2.742 123.239 120.500 -0.005 0.000 2.459 369 R HA 0.146 4.486 4.340 0.000 0.000 0.281 369 R C 1.414 177.587 176.300 -0.211 0.000 1.050 369 R CA -0.218 55.806 56.100 -0.127 0.000 1.055 369 R CB 0.681 30.885 30.300 -0.160 0.000 1.045 369 R HN 0.454 nan 8.270 nan 0.000 0.495 370 V N -1.118 118.591 119.914 -0.341 0.000 2.392 370 V HA -0.284 3.836 4.120 0.000 0.000 0.249 370 V C 1.692 177.574 176.094 -0.353 0.000 1.059 370 V CA 2.082 64.146 62.300 -0.393 0.000 1.051 370 V CB -0.833 30.595 31.823 -0.658 0.000 0.658 370 V HN 0.949 nan 8.190 nan 0.000 0.455 371 D N -0.018 120.063 120.400 -0.532 0.000 2.269 371 D HA -0.200 4.440 4.640 0.000 0.000 0.208 371 D C 1.998 178.238 176.300 -0.099 0.000 0.963 371 D CA 1.321 55.153 54.000 -0.281 0.000 0.864 371 D CB -0.529 40.115 40.800 -0.260 0.000 0.936 371 D HN 0.624 nan 8.370 nan 0.000 0.505 372 Q N 0.122 119.843 119.800 -0.132 0.000 2.135 372 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 372 Q C 2.258 178.168 176.000 -0.151 0.000 0.981 372 Q CA 1.440 57.183 55.803 -0.101 0.000 0.856 372 Q CB 0.179 28.866 28.738 -0.084 0.000 0.902 372 Q HN 0.277 nan 8.270 nan 0.000 0.425 373 V N -1.007 118.742 119.914 -0.274 0.000 2.492 373 V HA -0.082 4.038 4.120 0.000 0.000 0.241 373 V C 1.291 177.064 176.094 -0.535 0.000 1.041 373 V CA 1.236 63.227 62.300 -0.514 0.000 1.057 373 V CB -0.201 31.086 31.823 -0.893 0.000 0.711 373 V HN 0.215 nan 8.190 nan 0.000 0.468 374 F N 0.665 120.613 119.950 -0.003 0.000 2.749 374 F HA 0.577 5.104 4.527 0.000 0.000 0.300 374 F C 1.499 177.412 175.800 0.188 0.000 1.103 374 F CA 0.435 58.510 58.000 0.125 0.000 1.342 374 F CB -0.375 38.747 39.000 0.204 0.000 1.098 374 F HN 0.286 nan 8.300 nan 0.000 0.586 375 G N 1.324 110.273 108.800 0.247 0.000 2.681 375 G HA2 -0.318 3.642 3.960 0.000 0.000 0.220 375 G HA3 -0.318 3.642 3.960 0.000 0.000 0.220 375 G C 0.997 176.101 174.900 0.340 0.000 1.353 375 G CA -0.044 45.191 45.100 0.224 0.000 0.872 375 G HN 0.389 nan 8.290 nan 0.000 0.557 376 K N -0.868 119.682 120.400 0.249 0.000 2.147 376 K HA -0.019 4.301 4.320 0.000 0.000 0.205 376 K C 2.277 179.008 176.600 0.218 0.000 1.049 376 K CA 2.447 58.881 56.287 0.244 0.000 0.936 376 K CB -0.261 32.325 32.500 0.144 0.000 0.722 376 K HN 1.169 nan 8.250 nan 0.000 0.446 377 S N 1.264 117.081 115.700 0.195 0.000 2.671 377 S HA -0.008 4.462 4.470 0.000 0.000 0.220 377 S C 1.642 176.314 174.600 0.120 0.000 0.951 377 S CA -0.467 57.799 58.200 0.109 0.000 0.932 377 S CB -0.862 62.399 63.200 0.102 0.000 0.777 377 S HN 0.612 nan 8.310 nan 0.000 0.508 378 W N 0.844 122.269 121.300 0.207 0.000 2.325 378 W HA -0.156 4.504 4.660 0.000 0.000 0.299 378 W C 1.203 177.881 176.519 0.264 0.000 1.215 378 W CA 0.425 57.952 57.345 0.303 0.000 1.244 378 W CB -0.969 28.681 29.460 0.317 0.000 1.140 378 W HN 0.429 nan 8.180 nan 0.000 0.523 379 L N 1.832 122.466 121.223 -0.982 0.000 2.109 379 L HA -0.111 4.230 4.340 0.000 0.000 0.207 379 L C 2.585 179.238 176.870 -0.362 0.000 1.086 379 L CA 2.051 56.294 54.840 -0.995 0.000 0.760 379 L CB -0.970 40.371 42.059 -1.198 0.000 0.910 379 L HN -0.109 nan 8.230 nan 0.000 0.437 380 Q N -0.808 118.849 119.800 -0.238 0.000 2.297 380 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 380 Q C 2.155 178.104 176.000 -0.086 0.000 0.962 380 Q CA 1.192 56.926 55.803 -0.115 0.000 0.879 380 Q CB -0.192 28.505 28.738 -0.069 0.000 0.947 380 Q HN 0.590 nan 8.270 nan 0.000 0.462 381 Q N -0.981 118.763 119.800 -0.094 0.000 2.172 381 Q HA -0.068 4.272 4.340 0.000 0.000 0.200 381 Q C 1.361 177.106 176.000 -0.426 0.000 0.964 381 Q CA 1.337 57.042 55.803 -0.164 0.000 0.855 381 Q CB 0.129 28.810 28.738 -0.096 0.000 0.918 381 Q HN 0.608 nan 8.270 nan 0.000 0.444 382 C N -1.602 117.416 119.300 -0.469 0.000 2.881 382 C HA 0.384 4.844 4.460 0.000 0.000 0.290 382 C C 0.489 175.290 174.990 -0.314 0.000 1.362 382 C CA -0.907 57.632 59.018 -0.798 0.000 1.757 382 C CB -0.793 26.480 27.740 -0.778 0.000 2.265 382 C HN -0.063 nan 8.230 nan 0.000 0.600 383 T N 2.841 117.367 114.554 -0.046 0.000 2.779 383 T HA 0.525 4.875 4.350 0.000 0.000 0.280 383 T C 0.448 175.225 174.700 0.128 0.000 0.987 383 T CA 0.197 62.337 62.100 0.067 0.000 0.966 383 T CB 1.525 70.398 68.868 0.009 0.000 0.933 383 T HN 0.620 nan 8.240 nan 0.000 0.442 384 T N 0.355 114.951 114.554 0.070 0.000 2.882 384 T HA 0.492 4.842 4.350 0.000 0.000 0.287 384 T C 1.834 176.499 174.700 -0.058 0.000 1.014 384 T CA -0.368 61.675 62.100 -0.094 0.000 1.049 384 T CB 0.848 69.604 68.868 -0.188 0.000 1.001 384 T HN 0.549 nan 8.240 nan 0.000 0.525 385 A N 1.424 124.193 122.820 -0.085 0.000 2.042 385 A HA -0.151 4.169 4.320 0.000 0.000 0.222 385 A C 1.907 179.467 177.584 -0.040 0.000 1.167 385 A CA 1.863 53.866 52.037 -0.056 0.000 0.649 385 A CB -0.890 18.071 19.000 -0.065 0.000 0.809 385 A HN 0.991 nan 8.150 nan 0.000 0.457 386 D N -2.524 117.849 120.400 -0.045 0.000 2.328 386 D HA 0.266 4.906 4.640 0.000 0.000 0.221 386 D C 1.093 177.390 176.300 -0.006 0.000 1.072 386 D CA 0.845 54.830 54.000 -0.026 0.000 0.850 386 D CB -0.302 40.479 40.800 -0.032 0.000 0.922 386 D HN 0.810 nan 8.370 nan 0.000 0.516 387 G N 0.803 109.603 108.800 0.001 0.000 2.141 387 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 387 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 387 G C 0.160 175.092 174.900 0.054 0.000 0.982 387 G CA -0.202 44.913 45.100 0.026 0.000 0.662 387 G HN 0.261 nan 8.290 nan 0.000 0.527 388 K N -0.498 119.933 120.400 0.051 0.000 2.095 388 K HA 0.469 4.789 4.320 0.000 0.000 0.252 388 K C -0.234 176.456 176.600 0.151 0.000 0.977 388 K CA -0.943 55.400 56.287 0.092 0.000 0.900 388 K CB 1.374 33.909 32.500 0.058 0.000 1.060 388 K HN 0.161 nan 8.250 nan 0.000 0.449 389 Y N 2.447 122.788 120.300 0.068 0.000 2.359 389 Y HA 0.108 4.659 4.550 0.000 0.000 0.330 389 Y C -0.498 175.492 175.900 0.150 0.000 1.143 389 Y CA 0.145 58.286 58.100 0.068 0.000 1.318 389 Y CB 0.294 38.764 38.460 0.016 0.000 1.234 389 Y HN 0.523 nan 8.280 nan 0.000 0.522 390 Y N 2.559 122.317 120.300 -0.903 0.000 2.655 390 Y HA 0.684 5.234 4.550 0.000 0.000 0.336 390 Y C -1.686 173.627 175.900 -0.979 0.000 1.154 390 Y CA -2.183 55.484 58.100 -0.722 0.000 1.055 390 Y CB 1.058 39.298 38.460 -0.366 0.000 1.295 390 Y HN 0.485 nan 8.280 nan 0.000 0.465 391 R N 2.342 122.410 120.500 -0.720 0.000 2.247 391 R HA 0.347 4.687 4.340 0.000 0.000 0.329 391 R C -2.278 173.632 176.300 -0.650 0.000 1.014 391 R CA -1.690 54.012 56.100 -0.664 0.000 0.907 391 R CB 1.068 31.266 30.300 -0.169 0.000 1.146 391 R HN 0.536 nan 8.270 nan 0.000 0.499 392 P HA 0.009 nan 4.420 nan 0.000 0.249 392 P C -0.525 176.611 177.300 -0.273 0.000 1.229 392 P CA 0.744 63.490 63.100 -0.590 0.000 0.788 392 P CB 0.532 31.779 31.700 -0.755 0.000 1.072 393 D N -0.555 119.737 120.400 -0.180 0.000 2.753 393 D HA 0.141 4.781 4.640 0.000 0.000 0.224 393 D C 0.878 177.283 176.300 0.175 0.000 1.213 393 D CA -0.561 53.498 54.000 0.098 0.000 0.833 393 D CB 1.845 42.790 40.800 0.241 0.000 1.607 393 D HN -0.249 nan 8.370 nan 0.000 0.463 394 L N 2.265 123.585 121.223 0.162 0.000 2.456 394 L HA -0.081 4.259 4.340 0.000 0.000 0.224 394 L C 1.783 178.758 176.870 0.174 0.000 1.148 394 L CA 0.574 55.496 54.840 0.137 0.000 0.825 394 L CB -0.348 41.764 42.059 0.088 0.000 0.937 394 L HN 0.320 nan 8.230 nan 0.000 0.450 395 N N -0.181 118.676 118.700 0.261 0.000 2.463 395 N HA -0.039 4.701 4.740 0.000 0.000 0.181 395 N C 0.203 175.812 175.510 0.165 0.000 1.078 395 N CA 0.120 53.314 53.050 0.239 0.000 0.902 395 N CB 0.066 38.737 38.487 0.307 0.000 0.970 395 N HN 0.001 nan 8.380 nan 0.000 0.451 396 F N 2.054 122.057 119.950 0.088 0.000 2.484 396 F HA 0.245 4.772 4.527 0.000 0.000 0.360 396 F C -1.447 174.423 175.800 0.115 0.000 1.101 396 F CA -1.899 56.139 58.000 0.063 0.000 1.251 396 F CB 0.383 39.337 39.000 -0.076 0.000 1.132 396 F HN 0.037 nan 8.300 nan 0.000 0.570 397 P HA 0.094 nan 4.420 nan 0.000 0.272 397 P C 0.460 177.912 177.300 0.254 0.000 1.240 397 P CA -0.278 62.936 63.100 0.189 0.000 0.791 397 P CB 0.777 32.539 31.700 0.104 0.000 0.978 398 R N 0.087 120.689 120.500 0.171 0.000 2.117 398 R HA -0.057 4.283 4.340 0.000 0.000 0.243 398 R C 0.821 177.254 176.300 0.222 0.000 1.143 398 R CA 1.678 57.884 56.100 0.177 0.000 0.968 398 R CB -0.135 30.230 30.300 0.109 0.000 0.863 398 R HN 0.747 nan 8.270 nan 0.000 0.444 399 S N -1.545 114.209 115.700 0.090 0.000 2.596 399 S HA 0.454 4.924 4.470 0.000 0.000 0.270 399 S C -0.846 173.561 174.600 -0.323 0.000 1.155 399 S CA -1.147 57.008 58.200 -0.075 0.000 0.827 399 S CB 1.683 64.892 63.200 0.015 0.000 1.130 399 S HN 0.013 nan 8.310 nan 0.000 0.467 400 L N 1.796 122.716 121.223 -0.505 0.000 2.325 400 L HA 0.616 4.956 4.340 0.000 0.000 0.278 400 L C -2.142 174.708 176.870 -0.034 0.000 1.023 400 L CA -2.083 52.508 54.840 -0.416 0.000 0.811 400 L CB 1.363 42.910 42.059 -0.854 0.000 1.249 400 L HN 0.578 nan 8.230 nan 0.000 0.431 401 P HA 0.201 nan 4.420 nan 0.000 0.275 401 P C -0.776 176.716 177.300 0.320 0.000 1.228 401 P CA -0.632 62.628 63.100 0.267 0.000 0.786 401 P CB 0.657 32.572 31.700 0.359 0.000 0.927 402 R N 2.148 122.772 120.500 0.207 0.000 2.623 402 R HA 0.259 4.599 4.340 0.000 0.000 0.271 402 R C 0.705 177.085 176.300 0.134 0.000 1.043 402 R CA 0.301 56.502 56.100 0.169 0.000 1.083 402 R CB 0.211 30.579 30.300 0.114 0.000 0.974 402 R HN 0.648 nan 8.270 nan 0.000 0.436 403 R N -0.351 120.205 120.500 0.093 0.000 2.781 403 R HA 0.213 4.553 4.340 0.000 0.000 0.269 403 R C -0.892 175.405 176.300 -0.005 0.000 1.025 403 R CA -0.501 55.596 56.100 -0.005 0.000 0.914 403 R CB 1.574 31.783 30.300 -0.151 0.000 1.236 403 R HN 0.760 nan 8.270 nan 0.000 0.465 404 S N 0.964 116.642 115.700 -0.038 0.000 2.523 404 S HA 0.246 4.716 4.470 0.000 0.000 0.275 404 S C -0.261 174.321 174.600 -0.030 0.000 1.281 404 S CA 0.290 58.476 58.200 -0.023 0.000 1.050 404 S CB 0.369 63.553 63.200 -0.026 0.000 0.937 404 S HN 0.882 nan 8.310 nan 0.000 0.492 405 N N 1.695 120.392 118.700 -0.005 0.000 2.952 405 N HA -0.111 4.629 4.740 0.000 0.000 0.245 405 N C 0.622 176.150 175.510 0.030 0.000 1.029 405 N CA 0.448 53.500 53.050 0.004 0.000 0.870 405 N CB -1.821 36.659 38.487 -0.013 0.000 1.121 405 N HN 1.516 nan 8.380 nan 0.000 0.559 406 G N 0.960 109.791 108.800 0.051 0.000 2.569 406 G HA2 -0.361 3.599 3.960 0.000 0.000 0.259 406 G HA3 -0.361 3.599 3.960 0.000 0.000 0.259 406 G C 0.664 175.668 174.900 0.174 0.000 1.263 406 G CA 0.072 45.233 45.100 0.101 0.000 0.928 406 G HN 0.343 nan 8.290 nan 0.000 0.572 407 I N 1.172 121.879 120.570 0.228 0.000 2.850 407 I HA -0.069 4.101 4.170 0.000 0.000 0.266 407 I C 2.464 178.796 176.117 0.359 0.000 1.257 407 I CA 1.808 63.331 61.300 0.372 0.000 1.465 407 I CB -0.304 37.827 38.000 0.219 0.000 1.091 407 I HN 0.525 nan 8.210 nan 0.000 0.467 408 K N -0.080 120.425 120.400 0.175 0.000 2.296 408 K HA -0.099 4.221 4.320 0.000 0.000 0.200 408 K C 0.859 177.505 176.600 0.075 0.000 1.048 408 K CA 0.955 57.301 56.287 0.098 0.000 0.966 408 K CB -0.083 32.446 32.500 0.048 0.000 0.754 408 K HN 0.284 nan 8.250 nan 0.000 0.466 409 D N 0.192 120.608 120.400 0.026 0.000 2.349 409 D HA 0.015 4.655 4.640 0.000 0.000 0.215 409 D C 0.827 177.091 176.300 -0.060 0.000 1.016 409 D CA 0.318 54.283 54.000 -0.059 0.000 0.870 409 D CB -0.060 40.656 40.800 -0.140 0.000 0.917 409 D HN 0.053 nan 8.370 nan 0.000 0.524 410 F N 1.056 121.081 119.950 0.125 0.000 2.583 410 F HA -0.027 4.500 4.527 0.000 0.000 0.297 410 F C 2.146 178.148 175.800 0.336 0.000 1.131 410 F CA 0.546 58.697 58.000 0.251 0.000 1.467 410 F CB -0.197 39.008 39.000 0.342 0.000 1.097 410 F HN 0.019 nan 8.300 nan 0.000 0.586 411 E N 0.635 121.017 120.200 0.304 0.000 2.065 411 E HA -0.252 4.098 4.350 0.000 0.000 0.201 411 E C 1.034 177.823 176.600 0.315 0.000 1.016 411 E CA 1.612 58.150 56.400 0.230 0.000 0.818 411 E CB -0.043 29.717 29.700 0.099 0.000 0.749 411 E HN 0.321 nan 8.360 nan 0.000 0.453 412 N N 0.359 119.196 118.700 0.227 0.000 2.275 412 N HA 0.029 4.769 4.740 0.000 0.000 0.236 412 N C -0.901 174.744 175.510 0.225 0.000 1.154 412 N CA 0.175 53.350 53.050 0.209 0.000 0.866 412 N CB 0.987 39.547 38.487 0.123 0.000 1.093 412 N HN 0.017 nan 8.380 nan 0.000 0.515 413 D N 1.161 121.727 120.400 0.276 0.000 2.735 413 D HA 0.189 4.829 4.640 0.000 0.000 0.291 413 D C -2.699 173.805 176.300 0.339 0.000 1.205 413 D CA -1.549 52.608 54.000 0.261 0.000 0.777 413 D CB 1.515 42.418 40.800 0.172 0.000 1.234 413 D HN 0.016 nan 8.370 nan 0.000 0.520 414 P HA 0.312 nan 4.420 nan 0.000 0.275 414 P C -2.681 174.621 177.300 0.003 0.000 1.228 414 P CA -1.276 61.860 63.100 0.059 0.000 0.786 414 P CB 0.973 32.479 31.700 -0.324 0.000 0.927 415 P HA 0.184 nan 4.420 nan 0.000 0.279 415 P C -0.244 176.998 177.300 -0.097 0.000 1.276 415 P CA -0.539 62.558 63.100 -0.005 0.000 0.801 415 P CB 0.491 32.202 31.700 0.017 0.000 1.127 416 L N 0.713 121.929 121.223 -0.012 0.000 2.485 416 L HA 0.067 4.407 4.340 0.000 0.000 0.275 416 L C 1.482 178.328 176.870 -0.041 0.000 1.207 416 L CA 0.656 55.490 54.840 -0.010 0.000 0.855 416 L CB -0.742 41.356 42.059 0.065 0.000 1.114 416 L HN 0.545 nan 8.230 nan 0.000 0.485 417 S N 1.437 117.104 115.700 -0.054 0.000 2.617 417 S HA 0.152 4.622 4.470 0.000 0.000 0.259 417 S C 1.297 175.905 174.600 0.013 0.000 1.301 417 S CA -0.036 58.141 58.200 -0.039 0.000 0.984 417 S CB 0.551 63.725 63.200 -0.043 0.000 0.954 417 S HN 0.553 nan 8.310 nan 0.000 0.572 418 S N -0.147 115.577 115.700 0.040 0.000 2.399 418 S HA -0.134 4.336 4.470 0.000 0.000 0.231 418 S C 1.962 176.599 174.600 0.062 0.000 1.022 418 S CA 1.094 59.319 58.200 0.043 0.000 0.983 418 S CB -0.982 62.251 63.200 0.055 0.000 0.803 418 S HN 0.791 nan 8.310 nan 0.000 0.480 419 C N 1.867 121.212 119.300 0.076 0.000 2.440 419 C HA 0.074 4.535 4.460 0.000 0.000 0.278 419 C C 2.844 177.941 174.990 0.178 0.000 1.295 419 C CA 0.786 59.898 59.018 0.157 0.000 1.738 419 C CB -1.604 26.205 27.740 0.116 0.000 1.987 419 C HN 0.646 nan 8.230 nan 0.000 0.492 420 G N 0.221 109.070 108.800 0.081 0.000 2.422 420 G HA2 -0.088 3.872 3.960 0.000 0.000 0.218 420 G HA3 -0.088 3.872 3.960 0.000 0.000 0.218 420 G C 1.519 176.415 174.900 -0.006 0.000 1.140 420 G CA 0.960 46.087 45.100 0.045 0.000 0.775 420 G HN 0.586 nan 8.290 nan 0.000 0.545 421 I N -0.042 120.502 120.570 -0.043 0.000 2.202 421 I HA -0.078 4.092 4.170 0.000 0.000 0.242 421 I C 2.433 178.460 176.117 -0.149 0.000 1.091 421 I CA 0.996 62.161 61.300 -0.225 0.000 1.368 421 I CB -0.313 37.495 38.000 -0.321 0.000 1.058 421 I HN 0.225 nan 8.210 nan 0.000 0.410 422 F N 2.157 122.021 119.950 -0.143 0.000 2.065 422 F HA -0.319 4.208 4.527 0.000 0.000 0.298 422 F C 2.500 178.258 175.800 -0.070 0.000 1.112 422 F CA 1.862 59.798 58.000 -0.106 0.000 1.212 422 F CB -0.764 38.170 39.000 -0.110 0.000 0.975 422 F HN 0.067 nan 8.300 nan 0.000 0.476 423 Q N 0.587 119.997 119.800 -0.650 0.000 2.061 423 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 423 Q C 2.557 178.353 176.000 -0.340 0.000 0.984 423 Q CA 1.873 57.291 55.803 -0.642 0.000 0.846 423 Q CB -0.673 27.903 28.738 -0.271 0.000 0.902 423 Q HN 0.595 nan 8.270 nan 0.000 0.421 424 A N 1.268 123.983 122.820 -0.175 0.000 1.877 424 A HA -0.209 4.111 4.320 0.000 0.000 0.216 424 A C 2.030 179.580 177.584 -0.056 0.000 1.186 424 A CA 1.461 53.460 52.037 -0.063 0.000 0.620 424 A CB -0.440 18.590 19.000 0.050 0.000 0.822 424 A HN 0.209 nan 8.150 nan 0.000 0.443 425 R N -1.322 119.132 120.500 -0.077 0.000 2.096 425 R HA -0.088 4.253 4.340 0.000 0.000 0.235 425 R C 2.085 178.343 176.300 -0.070 0.000 1.127 425 R CA 1.369 57.448 56.100 -0.035 0.000 0.968 425 R CB -0.492 29.799 30.300 -0.016 0.000 0.861 425 R HN 0.481 nan 8.270 nan 0.000 0.440 426 L N 0.524 121.642 121.223 -0.175 0.000 2.093 426 L HA -0.068 4.272 4.340 0.000 0.000 0.208 426 L C 2.207 179.005 176.870 -0.120 0.000 1.085 426 L CA 1.726 56.466 54.840 -0.167 0.000 0.755 426 L CB -0.394 41.448 42.059 -0.362 0.000 0.904 426 L HN 0.104 nan 8.230 nan 0.000 0.435 427 A N -0.857 121.884 122.820 -0.131 0.000 1.929 427 A HA 0.017 4.337 4.320 0.000 0.000 0.216 427 A C 2.311 179.862 177.584 -0.056 0.000 1.176 427 A CA 1.234 53.218 52.037 -0.089 0.000 0.628 427 A CB -1.401 17.547 19.000 -0.086 0.000 0.816 427 A HN 0.485 nan 8.150 nan 0.000 0.444 428 G N -0.392 108.385 108.800 -0.039 0.000 2.418 428 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 428 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 428 G C 1.468 176.357 174.900 -0.019 0.000 1.158 428 G CA 1.059 46.148 45.100 -0.018 0.000 0.771 428 G HN 0.658 nan 8.290 nan 0.000 0.545 429 E N 0.558 120.746 120.200 -0.019 0.000 2.077 429 E HA -0.081 4.269 4.350 0.000 0.000 0.193 429 E C 2.715 179.302 176.600 -0.020 0.000 0.989 429 E CA 1.045 57.437 56.400 -0.014 0.000 0.800 429 E CB -0.234 29.463 29.700 -0.006 0.000 0.746 429 E HN 0.340 nan 8.360 nan 0.000 0.452 430 A N 1.060 123.861 122.820 -0.032 0.000 1.898 430 A HA -0.120 4.200 4.320 0.000 0.000 0.216 430 A C 2.217 179.776 177.584 -0.041 0.000 1.181 430 A CA 0.970 52.985 52.037 -0.036 0.000 0.620 430 A CB -0.620 18.353 19.000 -0.045 0.000 0.819 430 A HN 0.308 nan 8.150 nan 0.000 0.442 431 L N -1.110 120.086 121.223 -0.046 0.000 2.012 431 L HA -0.211 4.129 4.340 0.000 0.000 0.210 431 L C 2.566 179.415 176.870 -0.034 0.000 1.073 431 L CA 1.355 56.166 54.840 -0.050 0.000 0.748 431 L CB -0.534 41.496 42.059 -0.048 0.000 0.891 431 L HN 0.465 nan 8.230 nan 0.000 0.431 432 L N 0.056 121.266 121.223 -0.023 0.000 1.990 432 L HA -0.294 4.046 4.340 0.000 0.000 0.213 432 L C 2.093 178.954 176.870 -0.015 0.000 1.072 432 L CA 2.014 56.845 54.840 -0.015 0.000 0.755 432 L CB -0.705 41.349 42.059 -0.009 0.000 0.889 432 L HN 0.253 nan 8.230 nan 0.000 0.432 433 D N -0.984 119.406 120.400 -0.017 0.000 2.182 433 D HA -0.162 4.478 4.640 0.000 0.000 0.201 433 D C 2.382 178.672 176.300 -0.018 0.000 0.986 433 D CA 1.454 55.445 54.000 -0.015 0.000 0.847 433 D CB -0.231 40.561 40.800 -0.014 0.000 0.942 433 D HN 0.595 nan 8.370 nan 0.000 0.467 434 S N -0.763 114.921 115.700 -0.027 0.000 2.453 434 S HA 0.070 4.541 4.470 0.000 0.000 0.231 434 S C 1.907 176.494 174.600 -0.023 0.000 1.005 434 S CA 1.195 59.376 58.200 -0.032 0.000 0.949 434 S CB -0.024 63.143 63.200 -0.054 0.000 0.774 434 S HN 0.349 nan 8.310 nan 0.000 0.510 435 G N 0.612 109.402 108.800 -0.017 0.000 2.179 435 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 435 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 435 G C 0.259 175.156 174.900 -0.006 0.000 0.977 435 G CA 0.275 45.370 45.100 -0.009 0.000 0.641 435 G HN 1.661 nan 8.290 nan 0.000 0.533 436 V N -1.238 118.667 119.914 -0.015 0.000 2.843 436 V HA 0.658 4.778 4.120 0.000 0.000 0.305 436 V C 0.821 176.918 176.094 0.006 0.000 1.065 436 V CA -0.077 62.219 62.300 -0.006 0.000 1.116 436 V CB 1.218 33.021 31.823 -0.033 0.000 0.968 436 V HN 0.594 nan 8.190 nan 0.000 0.487 437 R N 3.391 123.905 120.500 0.024 0.000 2.216 437 R HA 0.579 4.919 4.340 0.000 0.000 0.332 437 R C -1.156 175.169 176.300 0.041 0.000 1.056 437 R CA -0.444 55.674 56.100 0.029 0.000 0.901 437 R CB 1.088 31.408 30.300 0.034 0.000 1.039 437 R HN 0.772 nan 8.270 nan 0.000 0.456 438 V N 5.068 125.001 119.914 0.032 0.000 2.370 438 V HA 0.179 4.299 4.120 0.000 0.000 0.279 438 V C 0.957 177.074 176.094 0.040 0.000 1.029 438 V CA -0.238 62.087 62.300 0.041 0.000 0.870 438 V CB 1.507 33.345 31.823 0.025 0.000 0.984 438 V HN 1.060 nan 8.190 nan 0.000 0.451 439 T N 0.897 115.486 114.554 0.058 0.000 2.971 439 T HA 0.623 4.973 4.350 0.000 0.000 0.252 439 T C 0.378 175.101 174.700 0.038 0.000 1.022 439 T CA 0.492 62.622 62.100 0.050 0.000 0.980 439 T CB 0.678 69.587 68.868 0.068 0.000 1.044 439 T HN 0.960 nan 8.240 nan 0.000 0.501 440 A N 0.376 123.226 122.820 0.051 0.000 2.612 440 A HA 0.709 5.030 4.320 0.000 0.000 0.293 440 A C -1.808 175.782 177.584 0.010 0.000 1.075 440 A CA -0.736 51.300 52.037 -0.001 0.000 0.680 440 A CB 1.698 20.751 19.000 0.089 0.000 1.279 440 A HN 0.303 nan 8.150 nan 0.000 0.411 441 V N 1.100 120.924 119.914 -0.149 0.000 2.569 441 V HA 0.599 4.719 4.120 0.000 0.000 0.301 441 V C -1.475 174.452 176.094 -0.278 0.000 1.044 441 V CA -0.272 61.979 62.300 -0.081 0.000 0.874 441 V CB 1.306 33.087 31.823 -0.069 0.000 1.002 441 V HN 0.714 nan 8.190 nan 0.000 0.424 442 F N 2.627 122.523 119.950 -0.091 0.000 2.508 442 F HA 0.878 5.405 4.527 0.000 0.000 0.325 442 F C 0.438 176.197 175.800 -0.069 0.000 1.090 442 F CA -0.537 57.388 58.000 -0.124 0.000 0.945 442 F CB 2.175 41.108 39.000 -0.112 0.000 1.156 442 F HN 0.588 nan 8.300 nan 0.000 0.463 443 A N 1.455 124.320 122.820 0.075 0.000 2.414 443 A HA 0.623 4.943 4.320 0.000 0.000 0.306 443 A C -0.396 177.220 177.584 0.053 0.000 1.054 443 A CA -0.802 51.261 52.037 0.043 0.000 0.724 443 A CB 1.435 20.426 19.000 -0.015 0.000 1.267 443 A HN 0.673 nan 8.150 nan 0.000 0.418 444 S N 2.271 118.010 115.700 0.066 0.000 2.558 444 S HA 0.214 4.684 4.470 0.000 0.000 0.288 444 S C -1.021 173.575 174.600 -0.007 0.000 1.318 444 S CA -0.419 57.854 58.200 0.122 0.000 1.056 444 S CB 0.444 63.761 63.200 0.194 0.000 0.853 444 S HN 0.507 nan 8.310 nan 0.000 0.505 445 P HA 0.038 nan 4.420 nan 0.000 0.228 445 P C 0.253 177.301 177.300 -0.419 0.000 1.151 445 P CA 0.520 63.309 63.100 -0.518 0.000 0.770 445 P CB -0.406 30.554 31.700 -1.233 0.000 0.786 446 A N 0.435 123.231 122.820 -0.040 0.000 2.546 446 A HA 0.010 4.331 4.320 0.000 0.000 0.243 446 A C 1.407 179.021 177.584 0.049 0.000 1.063 446 A CA -0.319 51.846 52.037 0.214 0.000 0.757 446 A CB -0.363 18.925 19.000 0.480 0.000 0.991 446 A HN 0.087 nan 8.150 nan 0.000 0.503 447 L N 3.450 124.711 121.223 0.063 0.000 2.021 447 L HA -0.267 4.073 4.340 0.000 0.000 0.215 447 L C 2.787 179.648 176.870 -0.015 0.000 1.074 447 L CA 2.815 57.649 54.840 -0.010 0.000 0.760 447 L CB -0.579 41.531 42.059 0.084 0.000 0.889 447 L HN 0.897 nan 8.230 nan 0.000 0.433 448 R N -1.388 119.104 120.500 -0.015 0.000 2.139 448 R HA -0.180 4.160 4.340 0.000 0.000 0.243 448 R C 2.103 178.390 176.300 -0.022 0.000 1.145 448 R CA 1.813 57.873 56.100 -0.066 0.000 0.976 448 R CB -1.793 28.333 30.300 -0.290 0.000 0.866 448 R HN 0.470 nan 8.270 nan 0.000 0.449 449 C N 0.613 119.887 119.300 -0.043 0.000 2.505 449 C HA 0.102 4.562 4.460 0.000 0.000 0.279 449 C C 2.839 177.826 174.990 -0.005 0.000 1.316 449 C CA -0.011 58.997 59.018 -0.016 0.000 1.720 449 C CB -0.344 27.354 27.740 -0.070 0.000 2.050 449 C HN 0.321 nan 8.230 nan 0.000 0.493 450 V N 0.933 120.810 119.914 -0.062 0.000 2.407 450 V HA -0.263 3.858 4.120 0.000 0.000 0.248 450 V C 2.486 178.601 176.094 0.035 0.000 1.055 450 V CA 1.841 64.081 62.300 -0.100 0.000 1.049 450 V CB -0.872 30.758 31.823 -0.322 0.000 0.662 450 V HN 0.611 nan 8.190 nan 0.000 0.455 451 Q N -0.405 119.452 119.800 0.095 0.000 2.084 451 Q HA -0.179 4.162 4.340 0.000 0.000 0.202 451 Q C 2.399 178.543 176.000 0.240 0.000 0.978 451 Q CA 2.083 58.063 55.803 0.296 0.000 0.844 451 Q CB -0.359 28.564 28.738 0.309 0.000 0.898 451 Q HN 0.634 nan 8.270 nan 0.000 0.426 452 T N 0.899 115.565 114.554 0.186 0.000 2.708 452 T HA -0.186 4.164 4.350 0.000 0.000 0.266 452 T C 1.898 176.669 174.700 0.119 0.000 1.037 452 T CA 1.278 63.478 62.100 0.167 0.000 1.146 452 T CB -0.343 68.596 68.868 0.120 0.000 0.865 452 T HN 0.406 nan 8.240 nan 0.000 0.435 453 A N 1.710 124.579 122.820 0.081 0.000 1.883 453 A HA -0.170 4.150 4.320 0.000 0.000 0.217 453 A C 2.213 179.820 177.584 0.039 0.000 1.186 453 A CA 2.206 54.272 52.037 0.050 0.000 0.624 453 A CB -0.638 18.380 19.000 0.029 0.000 0.822 453 A HN 0.526 nan 8.150 nan 0.000 0.444 454 K N -1.222 119.204 120.400 0.044 0.000 2.009 454 K HA -0.252 4.069 4.320 0.000 0.000 0.210 454 K C 2.019 178.541 176.600 -0.129 0.000 1.049 454 K CA 1.835 58.088 56.287 -0.057 0.000 0.929 454 K CB -0.374 32.060 32.500 -0.110 0.000 0.714 454 K HN 0.639 nan 8.250 nan 0.000 0.440 455 H N 0.276 119.372 119.070 0.044 0.000 2.387 455 H HA -0.078 4.478 4.556 0.000 0.000 0.299 455 H C 2.283 177.612 175.328 0.002 0.000 1.090 455 H CA 1.584 57.641 56.048 0.015 0.000 1.332 455 H CB -0.166 29.610 29.762 0.023 0.000 1.386 455 H HN 0.264 nan 8.280 nan 0.000 0.516 456 I N 0.520 121.153 120.570 0.105 0.000 2.142 456 I HA -0.265 3.905 4.170 0.000 0.000 0.240 456 I C 2.456 178.588 176.117 0.025 0.000 1.078 456 I CA 0.927 62.255 61.300 0.047 0.000 1.343 456 I CB -0.250 37.768 38.000 0.029 0.000 1.046 456 I HN 0.088 nan 8.210 nan 0.000 0.405 457 L N 0.233 121.464 121.223 0.013 0.000 2.046 457 L HA -0.231 4.109 4.340 0.000 0.000 0.208 457 L C 2.508 179.376 176.870 -0.004 0.000 1.077 457 L CA 1.479 56.317 54.840 -0.002 0.000 0.747 457 L CB -0.617 41.434 42.059 -0.014 0.000 0.896 457 L HN 0.267 nan 8.230 nan 0.000 0.432 458 E N -0.257 119.942 120.200 -0.002 0.000 2.085 458 E HA -0.224 4.126 4.350 0.000 0.000 0.194 458 E C 2.027 178.636 176.600 0.015 0.000 0.994 458 E CA 1.140 57.542 56.400 0.002 0.000 0.801 458 E CB -0.013 29.695 29.700 0.013 0.000 0.743 458 E HN 0.437 nan 8.360 nan 0.000 0.453 459 E N 0.213 120.428 120.200 0.025 0.000 2.285 459 E HA -0.084 4.266 4.350 0.000 0.000 0.194 459 E C 1.840 178.444 176.600 0.006 0.000 0.997 459 E CA 0.298 56.709 56.400 0.018 0.000 0.845 459 E CB 0.119 29.831 29.700 0.020 0.000 0.782 459 E HN 0.169 nan 8.360 nan 0.000 0.491 460 L N 0.745 121.970 121.223 0.003 0.000 2.395 460 L HA -0.000 4.340 4.340 0.000 0.000 0.218 460 L C 0.598 177.467 176.870 -0.002 0.000 1.130 460 L CA 1.075 55.914 54.840 -0.002 0.000 0.826 460 L CB -0.629 41.428 42.059 -0.003 0.000 0.941 460 L HN 0.118 nan 8.230 nan 0.000 0.451 461 K N -1.199 119.200 120.400 -0.002 0.000 3.251 461 K HA -0.192 4.129 4.320 0.000 0.000 0.282 461 K C 0.527 177.123 176.600 -0.007 0.000 1.201 461 K CA 0.272 56.556 56.287 -0.004 0.000 0.827 461 K CB -1.780 30.719 32.500 -0.002 0.000 1.286 461 K HN 0.253 nan 8.250 nan 0.000 0.503 462 L N 0.184 121.401 121.223 -0.009 0.000 3.135 462 L HA 0.040 4.380 4.340 0.000 0.000 0.279 462 L C 2.143 179.002 176.870 -0.018 0.000 1.200 462 L CA -0.293 54.540 54.840 -0.012 0.000 1.016 462 L CB 0.224 42.278 42.059 -0.010 0.000 1.391 462 L HN 0.227 nan 8.230 nan 0.000 0.588 463 E N 1.632 121.819 120.200 -0.021 0.000 2.209 463 E HA -0.236 4.114 4.350 0.000 0.000 0.196 463 E C 1.200 177.782 176.600 -0.030 0.000 0.993 463 E CA 1.408 57.790 56.400 -0.031 0.000 0.819 463 E CB 0.012 29.686 29.700 -0.042 0.000 0.745 463 E HN 0.469 nan 8.360 nan 0.000 0.477 464 K N 0.467 120.852 120.400 -0.024 0.000 2.211 464 K HA 0.043 4.363 4.320 0.000 0.000 0.201 464 K C 2.296 178.885 176.600 -0.018 0.000 1.052 464 K CA 0.778 57.053 56.287 -0.020 0.000 0.973 464 K CB 0.166 32.656 32.500 -0.016 0.000 0.766 464 K HN 0.041 nan 8.250 nan 0.000 0.466 465 K N 0.950 121.339 120.400 -0.018 0.000 2.137 465 K HA 0.052 4.372 4.320 0.000 0.000 0.202 465 K C 0.111 176.697 176.600 -0.023 0.000 1.052 465 K CA 0.444 56.721 56.287 -0.016 0.000 0.961 465 K CB 0.342 32.835 32.500 -0.011 0.000 0.741 465 K HN -0.018 nan 8.250 nan 0.000 0.452 466 L N 2.372 123.576 121.223 -0.031 0.000 2.341 466 L HA 0.383 4.723 4.340 0.000 0.000 0.278 466 L C -0.760 176.072 176.870 -0.062 0.000 1.005 466 L CA -0.940 53.870 54.840 -0.049 0.000 0.818 466 L CB 1.951 43.980 42.059 -0.050 0.000 1.259 466 L HN -0.063 nan 8.230 nan 0.000 0.418 467 K N 3.155 123.504 120.400 -0.085 0.000 2.143 467 K HA 0.520 4.840 4.320 0.000 0.000 0.272 467 K C -0.629 175.876 176.600 -0.158 0.000 1.001 467 K CA -0.547 55.685 56.287 -0.092 0.000 0.915 467 K CB 1.839 34.292 32.500 -0.078 0.000 1.047 467 K HN 0.421 nan 8.250 nan 0.000 0.458 468 I N 3.477 123.970 120.570 -0.128 0.000 2.452 468 I HA 0.066 4.236 4.170 0.000 0.000 0.287 468 I C 0.323 176.287 176.117 -0.256 0.000 1.079 468 I CA -0.034 61.163 61.300 -0.173 0.000 1.387 468 I CB 0.422 38.376 38.000 -0.075 0.000 1.404 468 I HN 0.295 nan 8.210 nan 0.000 0.522 469 R N 5.452 125.659 120.500 -0.488 0.000 2.216 469 R HA 0.387 4.727 4.340 0.000 0.000 0.332 469 R C -0.887 175.196 176.300 -0.361 0.000 1.056 469 R CA -0.595 55.099 56.100 -0.677 0.000 0.901 469 R CB 1.047 30.395 30.300 -1.586 0.000 1.039 469 R HN 0.374 nan 8.270 nan 0.000 0.456 470 V N 3.310 123.168 119.914 -0.093 0.000 2.432 470 V HA 0.078 4.198 4.120 0.000 0.000 0.271 470 V C 0.166 176.365 176.094 0.175 0.000 1.046 470 V CA -0.122 62.184 62.300 0.010 0.000 0.945 470 V CB 1.082 32.886 31.823 -0.031 0.000 0.992 470 V HN 0.655 nan 8.190 nan 0.000 0.471 471 E N 7.776 128.078 120.200 0.170 0.000 2.346 471 E HA 0.425 4.775 4.350 0.000 0.000 0.239 471 E C -2.207 174.484 176.600 0.151 0.000 0.943 471 E CA -2.188 54.367 56.400 0.259 0.000 0.751 471 E CB 1.869 31.777 29.700 0.346 0.000 1.241 471 E HN 0.290 nan 8.360 nan 0.000 0.423 472 P HA -0.053 nan 4.420 nan 0.000 0.223 472 P C 1.089 178.500 177.300 0.184 0.000 1.144 472 P CA 1.114 64.259 63.100 0.074 0.000 0.783 472 P CB 0.361 32.071 31.700 0.016 0.000 0.771 473 G N 0.310 109.199 108.800 0.148 0.000 2.535 473 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 473 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 473 G C 1.106 176.088 174.900 0.136 0.000 1.122 473 G CA 0.346 45.519 45.100 0.122 0.000 0.769 473 G HN 0.452 nan 8.290 nan 0.000 0.549 474 I N -3.456 117.230 120.570 0.192 0.000 3.856 474 I HA 0.507 4.677 4.170 0.000 0.000 0.330 474 I C 0.168 176.510 176.117 0.375 0.000 1.546 474 I CA -1.129 60.300 61.300 0.216 0.000 1.132 474 I CB 0.063 38.149 38.000 0.142 0.000 1.157 474 I HN -0.132 nan 8.210 nan 0.000 0.440 475 F N 3.079 123.179 119.950 0.251 0.000 2.444 475 F HA 0.324 4.851 4.527 0.000 0.000 0.331 475 F C 1.155 177.145 175.800 0.317 0.000 1.167 475 F CA -0.185 58.005 58.000 0.317 0.000 1.262 475 F CB 0.582 39.726 39.000 0.241 0.000 1.196 475 F HN 0.148 nan 8.300 nan 0.000 0.583 476 E N 3.334 122.977 120.200 -0.929 0.000 2.492 476 E HA -0.124 4.226 4.350 0.000 0.000 0.266 476 E C -1.152 175.291 176.600 -0.261 0.000 1.047 476 E CA 0.076 56.004 56.400 -0.788 0.000 0.968 476 E CB 0.129 29.039 29.700 -1.317 0.000 0.960 476 E HN 0.498 nan 8.360 nan 0.000 0.452 477 W N 6.236 127.216 121.300 -0.534 0.000 2.347 477 W HA -0.065 4.595 4.660 0.000 0.000 0.333 477 W C 0.494 176.796 176.519 -0.362 0.000 1.383 477 W CA -0.421 56.501 57.345 -0.704 0.000 1.283 477 W CB 0.115 28.746 29.460 -1.381 0.000 1.253 477 W HN 0.632 nan 8.180 nan 0.000 0.563 478 M N 4.863 124.476 119.600 0.021 0.000 2.267 478 M HA -0.213 4.267 4.480 0.000 0.000 0.263 478 M C 1.869 177.962 176.300 -0.344 0.000 1.063 478 M CA 1.517 56.792 55.300 -0.041 0.000 1.090 478 M CB -1.203 31.461 32.600 0.107 0.000 1.392 478 M HN 0.561 nan 8.290 nan 0.000 0.422 479 K N -0.211 119.610 120.400 -0.964 0.000 2.089 479 K HA -0.194 4.126 4.320 0.000 0.000 0.210 479 K C 1.367 177.622 176.600 -0.575 0.000 1.048 479 K CA 1.522 57.143 56.287 -1.110 0.000 0.926 479 K CB -0.047 30.979 32.500 -2.457 0.000 0.714 479 K HN 0.350 nan 8.250 nan 0.000 0.448 480 W N 1.262 122.261 121.300 -0.502 0.000 3.316 480 W HA 0.260 4.920 4.660 0.000 0.000 0.327 480 W C -0.252 176.161 176.519 -0.176 0.000 1.232 480 W CA -0.345 56.824 57.345 -0.293 0.000 1.805 480 W CB -0.009 29.305 29.460 -0.243 0.000 1.090 480 W HN -0.042 nan 8.180 nan 0.000 0.654 481 E N -0.257 119.964 120.200 0.035 0.000 2.277 481 E HA 0.520 4.870 4.350 0.000 0.000 0.266 481 E C -0.300 176.344 176.600 0.074 0.000 0.901 481 E CA -0.662 55.790 56.400 0.087 0.000 0.782 481 E CB 2.347 32.151 29.700 0.173 0.000 1.228 481 E HN -0.217 nan 8.360 nan 0.000 0.424 482 A N 1.246 124.119 122.820 0.089 0.000 2.531 482 A HA 0.051 4.371 4.320 0.000 0.000 0.236 482 A C 1.270 178.874 177.584 0.032 0.000 1.062 482 A CA 0.259 52.327 52.037 0.051 0.000 0.760 482 A CB 0.198 19.228 19.000 0.050 0.000 0.995 482 A HN 0.588 nan 8.150 nan 0.000 0.501 483 S N 0.673 116.377 115.700 0.007 0.000 2.382 483 S HA -0.145 4.325 4.470 0.000 0.000 0.228 483 S C 1.714 176.294 174.600 -0.033 0.000 1.027 483 S CA 1.848 60.044 58.200 -0.006 0.000 0.991 483 S CB -0.219 62.975 63.200 -0.009 0.000 0.823 483 S HN 0.857 nan 8.310 nan 0.000 0.469 484 K N 1.005 121.379 120.400 -0.044 0.000 2.476 484 K HA 0.422 4.742 4.320 0.000 0.000 0.196 484 K C 1.555 178.063 176.600 -0.153 0.000 1.025 484 K CA 0.543 56.781 56.287 -0.083 0.000 1.138 484 K CB 0.040 32.505 32.500 -0.058 0.000 0.860 484 K HN 0.200 nan 8.250 nan 0.000 0.515 485 A N 1.878 124.602 122.820 -0.159 0.000 1.969 485 A HA -0.122 4.198 4.320 0.000 0.000 0.218 485 A C 2.150 179.252 177.584 -0.803 0.000 1.169 485 A CA 1.791 53.648 52.037 -0.299 0.000 0.635 485 A CB -1.065 17.905 19.000 -0.049 0.000 0.810 485 A HN 0.528 nan 8.150 nan 0.000 0.445 486 T N 0.216 114.400 114.554 -0.617 0.000 2.778 486 T HA -0.145 4.205 4.350 0.000 0.000 0.269 486 T C 1.438 175.780 174.700 -0.597 0.000 1.050 486 T CA 1.565 63.259 62.100 -0.678 0.000 1.137 486 T CB -0.497 68.235 68.868 -0.227 0.000 0.860 486 T HN 0.411 nan 8.240 nan 0.000 0.468 487 L N 0.149 121.126 121.223 -0.411 0.000 2.607 487 L HA 0.242 4.582 4.340 0.000 0.000 0.228 487 L C 2.568 179.277 176.870 -0.268 0.000 1.123 487 L CA 0.351 55.038 54.840 -0.256 0.000 0.890 487 L CB -0.456 41.512 42.059 -0.152 0.000 1.103 487 L HN 0.214 nan 8.230 nan 0.000 0.468 488 T N -0.345 113.958 114.554 -0.419 0.000 3.051 488 T HA 0.136 4.487 4.350 0.000 0.000 0.255 488 T C 0.682 175.263 174.700 -0.197 0.000 1.085 488 T CA -0.150 61.778 62.100 -0.286 0.000 1.109 488 T CB -0.047 68.686 68.868 -0.226 0.000 0.921 488 T HN -0.072 nan 8.240 nan 0.000 0.488 489 F N 1.849 121.730 119.950 -0.114 0.000 2.602 489 F HA 0.263 4.790 4.527 0.000 0.000 0.367 489 F C 0.588 176.315 175.800 -0.122 0.000 1.126 489 F CA -1.321 56.605 58.000 -0.123 0.000 1.321 489 F CB -0.270 38.647 39.000 -0.138 0.000 1.094 489 F HN -0.043 nan 8.300 nan 0.000 0.594 490 L N 2.474 123.742 121.223 0.075 0.000 2.490 490 L HA 0.090 4.430 4.340 0.000 0.000 0.274 490 L C 0.967 177.845 176.870 0.014 0.000 1.201 490 L CA 0.221 55.055 54.840 -0.010 0.000 0.869 490 L CB 0.073 42.094 42.059 -0.064 0.000 1.123 490 L HN 0.839 nan 8.230 nan 0.000 0.484 491 T N 0.384 114.944 114.554 0.009 0.000 2.766 491 T HA 0.198 4.548 4.350 0.000 0.000 0.295 491 T C 1.446 176.146 174.700 -0.000 0.000 1.024 491 T CA -0.660 61.448 62.100 0.013 0.000 1.018 491 T CB 0.457 69.334 68.868 0.014 0.000 1.002 491 T HN 0.454 nan 8.240 nan 0.000 0.532 492 L N 0.085 121.310 121.223 0.004 0.000 2.201 492 L HA -0.045 4.295 4.340 0.000 0.000 0.212 492 L C 2.940 179.824 176.870 0.023 0.000 1.105 492 L CA 1.152 55.995 54.840 0.005 0.000 0.775 492 L CB -0.629 41.438 42.059 0.013 0.000 0.913 492 L HN 0.711 nan 8.230 nan 0.000 0.440 493 E N 0.513 120.729 120.200 0.026 0.000 2.046 493 E HA -0.174 4.176 4.350 0.000 0.000 0.190 493 E C 2.003 178.631 176.600 0.047 0.000 0.982 493 E CA 0.905 57.326 56.400 0.034 0.000 0.800 493 E CB -0.016 29.700 29.700 0.027 0.000 0.756 493 E HN 0.546 nan 8.360 nan 0.000 0.449 494 E N 0.850 121.074 120.200 0.040 0.000 2.070 494 E HA -0.181 4.169 4.350 0.000 0.000 0.197 494 E C 2.342 178.998 176.600 0.093 0.000 1.004 494 E CA 0.891 57.324 56.400 0.054 0.000 0.805 494 E CB -0.175 29.542 29.700 0.030 0.000 0.744 494 E HN 0.146 nan 8.360 nan 0.000 0.451 495 L N 0.987 122.251 121.223 0.068 0.000 2.012 495 L HA -0.231 4.109 4.340 0.000 0.000 0.210 495 L C 2.643 179.674 176.870 0.267 0.000 1.073 495 L CA 1.332 56.248 54.840 0.128 0.000 0.748 495 L CB -0.388 41.635 42.059 -0.060 0.000 0.891 495 L HN 0.052 nan 8.230 nan 0.000 0.431 496 K N -0.172 120.315 120.400 0.145 0.000 2.032 496 K HA -0.214 4.106 4.320 0.000 0.000 0.209 496 K C 2.046 178.705 176.600 0.099 0.000 1.048 496 K CA 1.444 57.799 56.287 0.115 0.000 0.927 496 K CB 0.041 32.581 32.500 0.067 0.000 0.712 496 K HN 0.228 nan 8.250 nan 0.000 0.441 497 E N -0.268 119.989 120.200 0.094 0.000 2.204 497 E HA -0.127 4.223 4.350 0.000 0.000 0.194 497 E C 1.422 178.075 176.600 0.087 0.000 0.989 497 E CA 0.865 57.311 56.400 0.076 0.000 0.824 497 E CB 0.023 29.764 29.700 0.068 0.000 0.756 497 E HN 0.352 nan 8.360 nan 0.000 0.477 498 A N 0.513 123.425 122.820 0.154 0.000 2.278 498 A HA 0.059 4.379 4.320 0.000 0.000 0.212 498 A C 0.628 178.201 177.584 -0.018 0.000 1.213 498 A CA 0.533 52.669 52.037 0.164 0.000 0.840 498 A CB -0.496 18.729 19.000 0.375 0.000 0.866 498 A HN 0.341 nan 8.150 nan 0.000 0.489 499 N N -2.740 115.943 118.700 -0.028 0.000 2.926 499 N HA -0.150 4.590 4.740 0.000 0.000 0.249 499 N C -1.101 174.223 175.510 -0.310 0.000 1.100 499 N CA 0.297 53.247 53.050 -0.167 0.000 0.777 499 N CB -1.768 36.588 38.487 -0.218 0.000 1.112 499 N HN 0.351 nan 8.380 nan 0.000 0.552 500 F N 0.720 120.653 119.950 -0.027 0.000 2.385 500 F HA 0.344 4.871 4.527 0.000 0.000 0.360 500 F C 1.051 176.827 175.800 -0.040 0.000 1.122 500 F CA -0.919 57.055 58.000 -0.044 0.000 1.090 500 F CB 0.983 39.960 39.000 -0.039 0.000 1.150 500 F HN 0.014 nan 8.300 nan 0.000 0.472 501 N N 3.474 122.226 118.700 0.087 0.000 2.892 501 N HA 0.041 4.781 4.740 0.000 0.000 0.300 501 N C -0.789 174.740 175.510 0.032 0.000 1.211 501 N CA 0.152 53.224 53.050 0.037 0.000 1.158 501 N CB -0.117 38.367 38.487 -0.003 0.000 1.455 501 N HN 0.294 nan 8.380 nan 0.000 0.524 502 V N 1.494 121.437 119.914 0.049 0.000 2.583 502 V HA 0.035 4.156 4.120 0.000 0.000 0.287 502 V C 0.413 176.506 176.094 -0.002 0.000 1.051 502 V CA -0.723 61.585 62.300 0.013 0.000 1.010 502 V CB 1.274 33.110 31.823 0.022 0.000 0.988 502 V HN 0.415 nan 8.190 nan 0.000 0.478 503 D N 4.326 124.709 120.400 -0.028 0.000 2.367 503 D HA 0.103 4.744 4.640 0.000 0.000 0.255 503 D C 1.036 177.365 176.300 0.049 0.000 1.300 503 D CA 0.212 54.209 54.000 -0.004 0.000 0.959 503 D CB 0.705 41.478 40.800 -0.045 0.000 1.064 503 D HN 0.456 nan 8.370 nan 0.000 0.509 504 L N 2.334 123.580 121.223 0.038 0.000 2.275 504 L HA -0.088 4.252 4.340 0.000 0.000 0.215 504 L C 1.379 178.277 176.870 0.047 0.000 1.119 504 L CA 0.721 55.585 54.840 0.040 0.000 0.790 504 L CB -0.005 42.071 42.059 0.028 0.000 0.919 504 L HN 0.273 nan 8.230 nan 0.000 0.443 505 D N -1.309 119.124 120.400 0.056 0.000 2.348 505 D HA -0.073 4.567 4.640 0.000 0.000 0.211 505 D C 0.546 176.895 176.300 0.080 0.000 0.998 505 D CA 0.125 54.156 54.000 0.052 0.000 0.873 505 D CB 0.090 40.916 40.800 0.043 0.000 0.925 505 D HN 0.165 nan 8.370 nan 0.000 0.524 506 Y N 2.446 122.736 120.300 -0.016 0.000 2.620 506 Y HA 0.055 4.605 4.550 0.000 0.000 0.330 506 Y C 0.111 176.017 175.900 0.010 0.000 1.186 506 Y CA -0.178 57.917 58.100 -0.008 0.000 1.467 506 Y CB 0.294 38.734 38.460 -0.033 0.000 1.262 506 Y HN -0.336 nan 8.280 nan 0.000 0.550 507 R N 7.990 128.130 120.500 -0.599 0.000 2.215 507 R HA 0.329 4.669 4.340 0.000 0.000 0.337 507 R C -2.497 173.306 176.300 -0.828 0.000 1.010 507 R CA -1.846 53.950 56.100 -0.508 0.000 0.871 507 R CB 0.530 30.674 30.300 -0.260 0.000 1.134 507 R HN 0.496 nan 8.270 nan 0.000 0.477 508 P HA -0.000 nan 4.420 nan 0.000 0.269 508 P C 0.104 177.306 177.300 -0.163 0.000 1.215 508 P CA 0.025 62.927 63.100 -0.330 0.000 0.780 508 P CB 0.991 32.670 31.700 -0.035 0.000 0.898 509 A N 2.293 125.092 122.820 -0.034 0.000 1.969 509 A HA -0.022 4.298 4.320 0.000 0.000 0.218 509 A C 0.767 178.344 177.584 -0.012 0.000 1.169 509 A CA 1.313 53.338 52.037 -0.020 0.000 0.635 509 A CB -0.662 18.343 19.000 0.007 0.000 0.810 509 A HN 0.495 nan 8.150 nan 0.000 0.445 510 L N 0.118 121.350 121.223 0.014 0.000 2.457 510 L HA 0.490 4.830 4.340 0.000 0.000 0.266 510 L C -2.942 173.947 176.870 0.031 0.000 0.979 510 L CA -2.179 52.676 54.840 0.024 0.000 0.857 510 L CB 2.017 44.103 42.059 0.046 0.000 1.213 510 L HN -0.147 nan 8.230 nan 0.000 0.418 511 P HA 0.162 nan 4.420 nan 0.000 0.269 511 P C 0.098 177.424 177.300 0.044 0.000 1.209 511 P CA -0.260 62.850 63.100 0.017 0.000 0.776 511 P CB 0.505 32.207 31.700 0.004 0.000 0.876 512 R N 1.655 122.188 120.500 0.055 0.000 2.127 512 R HA -0.156 4.184 4.340 0.000 0.000 0.238 512 R C 1.423 177.780 176.300 0.095 0.000 1.134 512 R CA 2.127 58.292 56.100 0.108 0.000 0.975 512 R CB -1.793 28.619 30.300 0.186 0.000 0.865 512 R HN 0.573 nan 8.270 nan 0.000 0.447 513 C N -0.581 118.751 119.300 0.055 0.000 2.562 513 C HA 0.344 4.804 4.460 0.000 0.000 0.266 513 C C 1.994 177.003 174.990 0.032 0.000 1.382 513 C CA -0.320 58.717 59.018 0.031 0.000 1.742 513 C CB -0.379 27.370 27.740 0.016 0.000 1.812 513 C HN 0.385 nan 8.230 nan 0.000 0.559 514 S N 0.817 116.542 115.700 0.041 0.000 2.558 514 S HA 0.251 4.721 4.470 0.000 0.000 0.217 514 S C 0.578 175.216 174.600 0.063 0.000 0.975 514 S CA -0.061 58.164 58.200 0.041 0.000 0.912 514 S CB -0.305 62.915 63.200 0.033 0.000 0.776 514 S HN 0.654 nan 8.310 nan 0.000 0.526 515 L N 2.864 124.139 121.223 0.087 0.000 2.477 515 L HA 0.134 4.474 4.340 0.000 0.000 0.272 515 L C 0.093 177.024 176.870 0.100 0.000 1.157 515 L CA 0.263 55.179 54.840 0.127 0.000 0.889 515 L CB 0.141 42.305 42.059 0.174 0.000 1.158 515 L HN 0.146 nan 8.230 nan 0.000 0.473 516 M N 5.533 125.199 119.600 0.110 0.000 2.129 516 M HA 0.271 4.751 4.480 0.000 0.000 0.348 516 M C -1.567 174.788 176.300 0.093 0.000 1.116 516 M CA -2.378 52.972 55.300 0.084 0.000 1.022 516 M CB 1.161 33.805 32.600 0.073 0.000 1.599 516 M HN 0.174 nan 8.290 nan 0.000 0.449 517 P HA -0.081 nan 4.420 nan 0.000 0.221 517 P C 0.577 177.891 177.300 0.024 0.000 1.145 517 P CA 1.096 64.221 63.100 0.041 0.000 0.795 517 P CB 0.363 32.073 31.700 0.017 0.000 0.775 518 A N -0.806 122.039 122.820 0.042 0.000 2.535 518 A HA 0.118 4.438 4.320 0.000 0.000 0.273 518 A C 0.522 178.164 177.584 0.095 0.000 1.267 518 A CA -0.353 51.709 52.037 0.041 0.000 0.940 518 A CB -0.893 18.126 19.000 0.032 0.000 1.101 518 A HN 0.246 nan 8.150 nan 0.000 0.521 519 E N 1.230 121.515 120.200 0.142 0.000 2.502 519 E HA 0.241 4.591 4.350 0.000 0.000 0.261 519 E C 0.299 177.108 176.600 0.347 0.000 0.974 519 E CA 0.388 56.913 56.400 0.208 0.000 0.936 519 E CB 0.349 30.191 29.700 0.237 0.000 0.926 519 E HN 0.364 nan 8.360 nan 0.000 0.459 520 S N 2.662 118.511 115.700 0.248 0.000 2.681 520 S HA 0.008 4.478 4.470 0.000 0.000 0.270 520 S C 0.705 175.389 174.600 0.141 0.000 1.209 520 S CA -0.568 57.804 58.200 0.287 0.000 0.988 520 S CB 0.479 63.764 63.200 0.142 0.000 1.006 520 S HN 0.683 nan 8.310 nan 0.000 0.558 521 Y N 1.098 121.291 120.300 -0.178 0.000 2.128 521 Y HA -0.145 4.405 4.550 0.000 0.000 0.284 521 Y C 1.709 177.333 175.900 -0.459 0.000 1.154 521 Y CA 2.354 59.977 58.100 -0.795 0.000 1.149 521 Y CB -0.849 37.201 38.460 -0.683 0.000 0.976 521 Y HN 0.718 nan 8.280 nan 0.000 0.505 522 D N -0.169 120.039 120.400 -0.320 0.000 2.123 522 D HA -0.198 4.442 4.640 0.000 0.000 0.196 522 D C 2.148 178.262 176.300 -0.310 0.000 0.992 522 D CA 1.763 55.561 54.000 -0.337 0.000 0.833 522 D CB -0.343 40.371 40.800 -0.143 0.000 0.954 522 D HN 0.546 nan 8.370 nan 0.000 0.455 523 Q N -0.989 118.699 119.800 -0.186 0.000 2.119 523 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 523 Q C 2.017 177.913 176.000 -0.174 0.000 0.972 523 Q CA 0.870 56.595 55.803 -0.129 0.000 0.847 523 Q CB -0.210 28.516 28.738 -0.021 0.000 0.903 523 Q HN 0.416 nan 8.270 nan 0.000 0.433 524 Y N 1.456 121.537 120.300 -0.365 0.000 2.097 524 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 524 Y C 2.110 177.737 175.900 -0.455 0.000 1.152 524 Y CA 1.738 59.584 58.100 -0.424 0.000 1.136 524 Y CB -0.523 37.450 38.460 -0.813 0.000 0.975 524 Y HN 0.003 nan 8.280 nan 0.000 0.498 525 V N -1.246 118.112 119.914 -0.926 0.000 2.515 525 V HA -0.150 3.970 4.120 0.000 0.000 0.250 525 V C 2.157 177.899 176.094 -0.586 0.000 1.058 525 V CA 2.050 63.799 62.300 -0.918 0.000 1.064 525 V CB -0.999 30.283 31.823 -0.902 0.000 0.675 525 V HN 0.361 nan 8.190 nan 0.000 0.461 526 E N 2.371 122.307 120.200 -0.441 0.000 2.031 526 E HA -0.233 4.117 4.350 0.000 0.000 0.193 526 E C 2.243 178.690 176.600 -0.256 0.000 0.994 526 E CA 2.262 58.487 56.400 -0.292 0.000 0.800 526 E CB -0.410 29.162 29.700 -0.215 0.000 0.752 526 E HN 0.831 nan 8.360 nan 0.000 0.447 527 R N -0.637 119.713 120.500 -0.249 0.000 2.189 527 R HA 0.011 4.351 4.340 0.000 0.000 0.223 527 R C 2.341 178.517 176.300 -0.207 0.000 1.092 527 R CA 1.404 57.399 56.100 -0.175 0.000 0.989 527 R CB -1.229 29.017 30.300 -0.090 0.000 0.876 527 R HN 0.165 nan 8.270 nan 0.000 0.457 528 C N 0.681 119.771 119.300 -0.349 0.000 2.466 528 C HA 0.184 4.644 4.460 0.000 0.000 0.278 528 C C 3.064 177.903 174.990 -0.252 0.000 1.288 528 C CA 0.730 59.556 59.018 -0.319 0.000 1.722 528 C CB -0.969 26.480 27.740 -0.486 0.000 2.017 528 C HN 0.738 nan 8.230 nan 0.000 0.488 529 A N 0.554 123.213 122.820 -0.268 0.000 1.883 529 A HA -0.143 4.178 4.320 0.000 0.000 0.217 529 A C 2.284 179.766 177.584 -0.171 0.000 1.186 529 A CA 2.360 54.268 52.037 -0.215 0.000 0.624 529 A CB -0.840 18.035 19.000 -0.209 0.000 0.822 529 A HN 0.369 nan 8.150 nan 0.000 0.444 530 V N -0.058 119.765 119.914 -0.151 0.000 2.343 530 V HA -0.214 3.907 4.120 0.000 0.000 0.247 530 V C 2.797 178.830 176.094 -0.101 0.000 1.051 530 V CA 2.284 64.517 62.300 -0.112 0.000 1.036 530 V CB -0.788 30.979 31.823 -0.093 0.000 0.654 530 V HN 0.580 nan 8.190 nan 0.000 0.451 531 S N -0.322 115.314 115.700 -0.106 0.000 2.356 531 S HA -0.186 4.285 4.470 0.000 0.000 0.223 531 S C 2.011 176.526 174.600 -0.142 0.000 1.032 531 S CA 1.545 59.693 58.200 -0.087 0.000 1.005 531 S CB -0.357 62.807 63.200 -0.059 0.000 0.867 531 S HN 0.368 nan 8.310 nan 0.000 0.449 532 M N 1.391 120.881 119.600 -0.182 0.000 2.149 532 M HA -0.039 4.441 4.480 0.000 0.000 0.261 532 M C 2.417 178.591 176.300 -0.210 0.000 1.064 532 M CA 1.378 56.535 55.300 -0.238 0.000 1.102 532 M CB -2.201 30.243 32.600 -0.260 0.000 1.369 532 M HN 0.442 nan 8.290 nan 0.000 0.408 533 G N -0.150 108.556 108.800 -0.157 0.000 2.514 533 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 533 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 533 G C 1.432 176.285 174.900 -0.078 0.000 1.198 533 G CA 1.270 46.305 45.100 -0.109 0.000 0.780 533 G HN 0.576 nan 8.290 nan 0.000 0.565 534 Q N -0.058 119.702 119.800 -0.066 0.000 2.096 534 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 534 Q C 2.597 178.581 176.000 -0.028 0.000 0.982 534 Q CA 1.375 57.164 55.803 -0.024 0.000 0.850 534 Q CB -0.260 28.479 28.738 0.002 0.000 0.901 534 Q HN 0.588 nan 8.270 nan 0.000 0.422 535 I N 0.498 120.981 120.570 -0.145 0.000 2.208 535 I HA -0.288 3.882 4.170 0.000 0.000 0.245 535 I C 1.980 178.002 176.117 -0.158 0.000 1.097 535 I CA 0.724 61.830 61.300 -0.324 0.000 1.363 535 I CB -0.289 37.286 38.000 -0.707 0.000 1.051 535 I HN 0.347 nan 8.210 nan 0.000 0.413 536 I N 0.902 121.397 120.570 -0.125 0.000 2.493 536 I HA -0.206 3.964 4.170 0.000 0.000 0.254 536 I C 1.560 177.708 176.117 0.052 0.000 1.160 536 I CA 1.462 62.749 61.300 -0.021 0.000 1.445 536 I CB -1.310 36.661 38.000 -0.048 0.000 1.086 536 I HN 0.295 nan 8.210 nan 0.000 0.433 537 N N -0.086 118.633 118.700 0.033 0.000 2.336 537 N HA -0.010 4.730 4.740 0.000 0.000 0.189 537 N C 1.596 177.151 175.510 0.075 0.000 1.113 537 N CA 0.271 53.352 53.050 0.052 0.000 0.858 537 N CB -0.188 38.319 38.487 0.033 0.000 0.970 537 N HN 0.219 nan 8.380 nan 0.000 0.471 538 T N 0.309 114.926 114.554 0.105 0.000 2.569 538 T HA -0.110 4.240 4.350 0.000 0.000 0.263 538 T C 0.974 175.741 174.700 0.112 0.000 1.074 538 T CA 1.351 63.539 62.100 0.146 0.000 1.176 538 T CB -0.207 68.804 68.868 0.240 0.000 0.863 538 T HN 0.537 nan 8.240 nan 0.000 0.410 539 C N 1.461 120.826 119.300 0.110 0.000 2.949 539 C HA 0.493 4.953 4.460 0.000 0.000 0.306 539 C C -2.036 173.005 174.990 0.085 0.000 1.045 539 C CA -2.069 57.000 59.018 0.085 0.000 1.414 539 C CB 0.965 28.752 27.740 0.077 0.000 1.854 539 C HN 0.306 nan 8.230 nan 0.000 0.487 540 P HA -0.075 nan 4.420 nan 0.000 0.239 540 P C 0.992 178.323 177.300 0.052 0.000 1.184 540 P CA 1.292 64.438 63.100 0.076 0.000 0.760 540 P CB 0.344 32.083 31.700 0.065 0.000 0.884 541 Q N -0.464 119.364 119.800 0.046 0.000 2.384 541 Q HA 0.096 4.436 4.340 0.000 0.000 0.207 541 Q C 0.572 176.592 176.000 0.033 0.000 0.904 541 Q CA 0.221 56.042 55.803 0.030 0.000 0.933 541 Q CB -0.528 28.225 28.738 0.026 0.000 1.077 541 Q HN 0.183 nan 8.270 nan 0.000 0.522 542 D N -0.546 119.885 120.400 0.051 0.000 2.399 542 D HA -0.009 4.631 4.640 0.000 0.000 0.241 542 D C 0.457 176.787 176.300 0.051 0.000 1.133 542 D CA 0.350 54.383 54.000 0.055 0.000 0.890 542 D CB 0.807 41.653 40.800 0.076 0.000 1.201 542 D HN 0.023 nan 8.370 nan 0.000 0.432 543 M N 1.852 121.479 119.600 0.044 0.000 2.416 543 M HA 0.225 4.705 4.480 0.000 0.000 0.337 543 M C 0.633 176.966 176.300 0.055 0.000 1.074 543 M CA -0.259 55.062 55.300 0.035 0.000 0.968 543 M CB 0.561 33.171 32.600 0.016 0.000 1.472 543 M HN 0.315 nan 8.290 nan 0.000 0.539 544 G N 0.443 109.288 108.800 0.075 0.000 2.736 544 G HA2 0.688 4.648 3.960 0.000 0.000 0.229 544 G HA3 0.688 4.648 3.960 0.000 0.000 0.229 544 G C -0.391 174.594 174.900 0.142 0.000 1.380 544 G CA -0.557 44.599 45.100 0.094 0.000 1.040 544 G HN 0.207 nan 8.290 nan 0.000 0.568 545 I N 0.402 121.063 120.570 0.152 0.000 2.359 545 I HA 0.278 4.448 4.170 0.000 0.000 0.294 545 I C -0.138 176.084 176.117 0.175 0.000 0.987 545 I CA -0.290 61.136 61.300 0.210 0.000 1.225 545 I CB 2.058 40.178 38.000 0.199 0.000 1.366 545 I HN 0.181 nan 8.210 nan 0.000 0.466 546 T N 7.195 121.873 114.554 0.207 0.000 2.799 546 T HA 0.512 4.862 4.350 0.000 0.000 0.286 546 T C -0.086 174.724 174.700 0.184 0.000 0.973 546 T CA -0.462 61.758 62.100 0.200 0.000 1.035 546 T CB 0.715 69.714 68.868 0.218 0.000 0.932 546 T HN 0.262 nan 8.240 nan 0.000 0.469 547 L N 4.101 125.425 121.223 0.168 0.000 2.289 547 L HA 0.526 4.866 4.340 0.000 0.000 0.285 547 L C -0.341 176.625 176.870 0.160 0.000 1.049 547 L CA -1.003 53.916 54.840 0.132 0.000 0.804 547 L CB 0.887 42.995 42.059 0.082 0.000 1.195 547 L HN 0.391 nan 8.230 nan 0.000 0.428 548 I N 4.470 125.107 120.570 0.112 0.000 2.405 548 I HA 0.262 4.432 4.170 0.000 0.000 0.280 548 I C -0.148 176.013 176.117 0.073 0.000 1.027 548 I CA -0.463 60.896 61.300 0.098 0.000 1.161 548 I CB 1.488 39.508 38.000 0.034 0.000 1.300 548 I HN 0.185 nan 8.210 nan 0.000 0.463 549 V N 5.655 125.613 119.914 0.073 0.000 2.350 549 V HA 0.632 4.752 4.120 0.000 0.000 0.276 549 V C 0.418 176.524 176.094 0.020 0.000 1.028 549 V CA 0.063 62.388 62.300 0.042 0.000 0.860 549 V CB 1.192 33.039 31.823 0.039 0.000 0.990 549 V HN 0.921 nan 8.190 nan 0.000 0.453 550 S N 3.085 118.778 115.700 -0.010 0.000 3.497 550 S HA 0.531 5.001 4.470 0.000 0.000 0.319 550 S C -1.064 173.435 174.600 -0.168 0.000 1.195 550 S CA -0.604 57.554 58.200 -0.070 0.000 1.118 550 S CB 1.221 64.474 63.200 0.089 0.000 1.495 550 S HN 0.765 nan 8.310 nan 0.000 0.655 551 H N 0.518 119.687 119.070 0.165 0.000 2.615 551 H HA 0.465 5.021 4.556 0.000 0.000 0.346 551 H C 1.148 176.522 175.328 0.076 0.000 1.200 551 H CA -0.330 55.809 56.048 0.151 0.000 1.264 551 H CB 1.236 31.100 29.762 0.170 0.000 1.699 551 H HN 0.520 nan 8.280 nan 0.000 0.567 552 S N 0.837 116.617 115.700 0.133 0.000 2.381 552 S HA -0.255 4.215 4.470 0.000 0.000 0.230 552 S C 2.253 176.924 174.600 0.118 0.000 1.052 552 S CA 2.127 60.355 58.200 0.046 0.000 1.068 552 S CB -0.370 62.812 63.200 -0.029 0.000 0.918 552 S HN 0.766 nan 8.310 nan 0.000 0.448 553 S N 2.307 118.146 115.700 0.232 0.000 2.383 553 S HA -0.092 4.378 4.470 0.000 0.000 0.229 553 S C 2.005 176.887 174.600 0.471 0.000 1.030 553 S CA 1.026 59.465 58.200 0.398 0.000 1.002 553 S CB -0.695 62.908 63.200 0.673 0.000 0.829 553 S HN 0.575 nan 8.310 nan 0.000 0.467 554 A N 1.608 124.642 122.820 0.356 0.000 1.972 554 A HA 0.105 4.425 4.320 0.000 0.000 0.219 554 A C 2.131 179.812 177.584 0.162 0.000 1.169 554 A CA 1.347 53.533 52.037 0.249 0.000 0.635 554 A CB -0.802 18.318 19.000 0.200 0.000 0.810 554 A HN 0.477 nan 8.150 nan 0.000 0.446 555 L N -0.490 120.818 121.223 0.142 0.000 2.265 555 L HA -0.157 4.183 4.340 0.000 0.000 0.215 555 L C 1.968 178.905 176.870 0.110 0.000 1.117 555 L CA 2.114 57.012 54.840 0.096 0.000 0.782 555 L CB -0.443 41.656 42.059 0.066 0.000 0.914 555 L HN 0.480 nan 8.230 nan 0.000 0.441 556 D N -1.775 118.737 120.400 0.187 0.000 2.290 556 D HA -0.090 4.550 4.640 0.000 0.000 0.224 556 D C 2.285 178.680 176.300 0.158 0.000 0.967 556 D CA 1.023 55.152 54.000 0.215 0.000 0.893 556 D CB 0.125 41.157 40.800 0.387 0.000 1.037 556 D HN 0.201 nan 8.370 nan 0.000 0.477 557 S N -1.064 114.760 115.700 0.206 0.000 2.453 557 S HA -0.088 4.382 4.470 0.000 0.000 0.231 557 S C 1.934 176.477 174.600 -0.095 0.000 1.005 557 S CA 0.653 58.853 58.200 0.001 0.000 0.949 557 S CB -0.538 62.635 63.200 -0.044 0.000 0.774 557 S HN 0.389 nan 8.310 nan 0.000 0.510 558 C N 1.860 121.138 119.300 -0.036 0.000 2.780 558 C HA 0.274 4.734 4.460 0.000 0.000 0.267 558 C C 2.917 177.823 174.990 -0.139 0.000 1.266 558 C CA 0.506 59.464 59.018 -0.100 0.000 1.709 558 C CB -0.860 26.841 27.740 -0.065 0.000 1.975 558 C HN 0.888 nan 8.230 nan 0.000 0.582 559 T N -1.597 112.903 114.554 -0.091 0.000 3.042 559 T HA 0.039 4.389 4.350 0.000 0.000 0.245 559 T C 1.867 176.502 174.700 -0.107 0.000 1.029 559 T CA 0.249 62.283 62.100 -0.110 0.000 1.120 559 T CB -0.298 68.545 68.868 -0.043 0.000 0.917 559 T HN 0.384 nan 8.240 nan 0.000 0.467 560 R N 1.945 122.403 120.500 -0.069 0.000 2.103 560 R HA -0.020 4.320 4.340 0.000 0.000 0.242 560 R C -0.560 175.682 176.300 -0.097 0.000 1.142 560 R CA 1.955 58.018 56.100 -0.062 0.000 0.960 560 R CB -1.475 28.801 30.300 -0.041 0.000 0.858 560 R HN 0.407 nan 8.270 nan 0.000 0.439 561 P HA -0.142 nan 4.420 nan 0.000 0.217 561 P C 1.122 178.316 177.300 -0.176 0.000 1.150 561 P CA 1.210 64.215 63.100 -0.158 0.000 0.832 561 P CB -0.012 31.572 31.700 -0.194 0.000 0.787 562 L N -1.565 119.504 121.223 -0.257 0.000 2.093 562 L HA -0.100 4.240 4.340 0.000 0.000 0.208 562 L C 2.175 178.968 176.870 -0.128 0.000 1.085 562 L CA 1.169 55.772 54.840 -0.395 0.000 0.755 562 L CB -0.778 40.851 42.059 -0.717 0.000 0.904 562 L HN -0.035 nan 8.230 nan 0.000 0.435 563 L N -0.290 120.895 121.223 -0.063 0.000 2.554 563 L HA 0.105 4.445 4.340 0.000 0.000 0.226 563 L C 1.314 178.196 176.870 0.021 0.000 1.137 563 L CA 0.432 55.288 54.840 0.025 0.000 0.863 563 L CB -0.605 41.462 42.059 0.014 0.000 0.985 563 L HN 0.463 nan 8.230 nan 0.000 0.451 564 G N 1.133 109.927 108.800 -0.011 0.000 2.246 564 G HA2 -0.275 3.685 3.960 0.000 0.000 0.273 564 G HA3 -0.275 3.685 3.960 0.000 0.000 0.273 564 G C -0.053 174.837 174.900 -0.017 0.000 1.055 564 G CA 0.008 45.100 45.100 -0.012 0.000 0.851 564 G HN 0.245 nan 8.290 nan 0.000 0.500 565 L N 0.677 121.885 121.223 -0.027 0.000 2.334 565 L HA 0.567 4.907 4.340 0.000 0.000 0.275 565 L C -1.347 175.501 176.870 -0.036 0.000 1.036 565 L CA -2.392 52.436 54.840 -0.020 0.000 0.807 565 L CB 1.601 43.656 42.059 -0.008 0.000 1.231 565 L HN -0.006 nan 8.230 nan 0.000 0.438 566 P HA 0.241 nan 4.420 nan 0.000 0.274 566 P C -2.646 174.629 177.300 -0.041 0.000 1.237 566 P CA -1.482 61.594 63.100 -0.040 0.000 0.793 566 P CB -0.280 31.407 31.700 -0.022 0.000 0.977 567 P HA 0.107 nan 4.420 nan 0.000 0.266 567 P C 0.367 177.688 177.300 0.035 0.000 1.193 567 P CA 0.241 63.293 63.100 -0.081 0.000 0.770 567 P CB 0.357 31.939 31.700 -0.198 0.000 0.836 568 R N 2.089 122.652 120.500 0.104 0.000 2.694 568 R HA 0.026 4.366 4.340 0.000 0.000 0.268 568 R C 0.681 177.093 176.300 0.186 0.000 1.061 568 R CA -0.237 55.961 56.100 0.163 0.000 1.133 568 R CB 0.312 30.765 30.300 0.255 0.000 1.020 568 R HN 0.498 nan 8.270 nan 0.000 0.475 569 E N 2.440 122.710 120.200 0.117 0.000 2.452 569 E HA -0.143 4.207 4.350 0.000 0.000 0.261 569 E C 0.796 177.377 176.600 -0.032 0.000 0.987 569 E CA 0.033 56.469 56.400 0.060 0.000 0.926 569 E CB 0.828 30.554 29.700 0.045 0.000 0.934 569 E HN 0.756 nan 8.360 nan 0.000 0.452 570 C N 4.079 123.209 119.300 -0.283 0.000 2.401 570 C HA -0.143 4.317 4.460 0.000 0.000 0.276 570 C C 2.323 177.269 174.990 -0.074 0.000 1.233 570 C CA 1.560 60.213 59.018 -0.609 0.000 1.753 570 C CB -1.255 26.071 27.740 -0.690 0.000 2.029 570 C HN 0.870 nan 8.230 nan 0.000 0.478 571 G N -0.285 108.512 108.800 -0.004 0.000 2.402 571 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 571 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 571 G C 1.297 176.242 174.900 0.076 0.000 1.162 571 G CA 1.211 46.346 45.100 0.058 0.000 0.777 571 G HN 0.559 nan 8.290 nan 0.000 0.539 572 D N 0.174 120.621 120.400 0.079 0.000 2.097 572 D HA -0.118 4.522 4.640 0.000 0.000 0.195 572 D C 1.977 178.354 176.300 0.128 0.000 0.989 572 D CA 0.600 54.653 54.000 0.088 0.000 0.827 572 D CB -0.459 40.394 40.800 0.089 0.000 0.966 572 D HN 0.298 nan 8.370 nan 0.000 0.456 573 F N 1.831 121.802 119.950 0.035 0.000 2.095 573 F HA -0.209 4.318 4.527 0.000 0.000 0.298 573 F C 2.196 178.086 175.800 0.151 0.000 1.104 573 F CA 1.789 59.847 58.000 0.098 0.000 1.232 573 F CB -0.273 38.785 39.000 0.097 0.000 0.987 573 F HN -0.054 nan 8.300 nan 0.000 0.475 574 A N -0.150 122.741 122.820 0.118 0.000 1.933 574 A HA -0.228 4.093 4.320 0.000 0.000 0.218 574 A C 2.108 179.621 177.584 -0.118 0.000 1.175 574 A CA 1.837 53.898 52.037 0.040 0.000 0.628 574 A CB -0.818 18.313 19.000 0.218 0.000 0.814 574 A HN 0.628 nan 8.150 nan 0.000 0.444 575 Q N -0.967 118.797 119.800 -0.059 0.000 2.123 575 Q HA 0.008 4.348 4.340 0.000 0.000 0.199 575 Q C 2.071 178.010 176.000 -0.101 0.000 0.966 575 Q CA 1.210 56.970 55.803 -0.071 0.000 0.845 575 Q CB -0.230 28.492 28.738 -0.027 0.000 0.907 575 Q HN 0.692 nan 8.270 nan 0.000 0.439 576 L N 0.568 121.726 121.223 -0.108 0.000 2.093 576 L HA -0.126 4.214 4.340 0.000 0.000 0.208 576 L C 2.137 178.904 176.870 -0.171 0.000 1.085 576 L CA 0.875 55.649 54.840 -0.109 0.000 0.755 576 L CB -0.119 41.906 42.059 -0.058 0.000 0.904 576 L HN 0.220 nan 8.230 nan 0.000 0.435 577 V N -2.733 117.005 119.914 -0.294 0.000 3.078 577 V HA -0.168 3.952 4.120 0.000 0.000 0.265 577 V C 2.335 178.293 176.094 -0.227 0.000 1.122 577 V CA 1.621 63.750 62.300 -0.285 0.000 1.141 577 V CB -1.037 30.547 31.823 -0.398 0.000 0.735 577 V HN 0.503 nan 8.190 nan 0.000 0.498 578 R N -0.002 120.372 120.500 -0.210 0.000 2.240 578 R HA 0.094 4.434 4.340 0.000 0.000 0.203 578 R C 1.743 177.967 176.300 -0.127 0.000 1.011 578 R CA 0.391 56.386 56.100 -0.175 0.000 1.007 578 R CB 0.099 30.302 30.300 -0.162 0.000 0.911 578 R HN 0.373 nan 8.270 nan 0.000 0.468 579 K N 0.182 120.515 120.400 -0.111 0.000 2.374 579 K HA 0.178 4.498 4.320 0.000 0.000 0.196 579 K C -0.005 176.549 176.600 -0.077 0.000 1.023 579 K CA 0.176 56.413 56.287 -0.083 0.000 1.103 579 K CB 0.717 33.178 32.500 -0.066 0.000 0.848 579 K HN 0.184 nan 8.250 nan 0.000 0.528 580 I N 4.546 125.063 120.570 -0.087 0.000 2.315 580 I HA 0.122 4.292 4.170 0.000 0.000 0.291 580 I C -1.936 174.121 176.117 -0.099 0.000 1.006 580 I CA -2.010 59.242 61.300 -0.081 0.000 1.265 580 I CB 1.126 39.082 38.000 -0.073 0.000 1.387 580 I HN -0.115 nan 8.210 nan 0.000 0.475 581 P HA 0.144 nan 4.420 nan 0.000 0.274 581 P C -0.442 176.787 177.300 -0.118 0.000 1.256 581 P CA -0.481 62.556 63.100 -0.104 0.000 0.795 581 P CB 0.615 32.257 31.700 -0.096 0.000 1.038 582 S N 1.318 116.950 115.700 -0.113 0.000 2.563 582 S HA 0.012 4.482 4.470 0.000 0.000 0.294 582 S C 1.018 175.561 174.600 -0.095 0.000 1.279 582 S CA -0.065 58.069 58.200 -0.109 0.000 1.069 582 S CB -0.596 62.578 63.200 -0.042 0.000 0.828 582 S HN 0.521 nan 8.310 nan 0.000 0.497 583 L N 0.368 121.529 121.223 -0.104 0.000 4.429 583 L HA -0.178 4.162 4.340 0.000 0.000 0.422 583 L C 1.075 177.902 176.870 -0.071 0.000 1.149 583 L CA 0.974 55.766 54.840 -0.079 0.000 0.972 583 L CB -2.572 39.439 42.059 -0.079 0.000 2.059 583 L HN 0.939 nan 8.230 nan 0.000 0.870 584 G N 0.375 109.127 108.800 -0.080 0.000 2.414 584 G HA2 0.315 4.275 3.960 0.000 0.000 0.236 584 G HA3 0.315 4.275 3.960 0.000 0.000 0.236 584 G C 0.216 175.097 174.900 -0.033 0.000 1.293 584 G CA -0.191 44.875 45.100 -0.057 0.000 0.869 584 G HN 0.227 nan 8.290 nan 0.000 0.556 585 M N 0.597 120.190 119.600 -0.012 0.000 2.518 585 M HA 0.440 4.920 4.480 0.000 0.000 0.300 585 M C -1.014 175.314 176.300 0.047 0.000 1.175 585 M CA -0.627 54.681 55.300 0.013 0.000 0.890 585 M CB 2.840 35.438 32.600 -0.003 0.000 1.710 585 M HN 0.552 nan 8.290 nan 0.000 0.453 586 C N 2.892 122.244 119.300 0.087 0.000 2.608 586 C HA 0.765 5.225 4.460 0.000 0.000 0.325 586 C C -1.904 173.221 174.990 0.224 0.000 1.147 586 C CA -0.485 58.606 59.018 0.121 0.000 1.359 586 C CB 1.017 28.806 27.740 0.081 0.000 1.912 586 C HN 0.803 nan 8.230 nan 0.000 0.466 587 F N 5.839 125.811 119.950 0.036 0.000 2.507 587 F HA 0.699 5.226 4.527 0.000 0.000 0.328 587 F C -0.387 175.465 175.800 0.087 0.000 1.136 587 F CA -0.917 57.116 58.000 0.056 0.000 0.930 587 F CB 1.042 40.072 39.000 0.051 0.000 1.166 587 F HN 0.733 nan 8.300 nan 0.000 0.436 588 C N 4.939 124.079 119.300 -0.265 0.000 2.351 588 C HA 0.561 5.021 4.460 0.000 0.000 0.326 588 C C -0.286 174.540 174.990 -0.275 0.000 1.272 588 C CA -0.681 58.234 59.018 -0.172 0.000 1.650 588 C CB 1.031 28.794 27.740 0.038 0.000 2.257 588 C HN 0.762 nan 8.230 nan 0.000 0.505 589 E N 1.247 121.309 120.200 -0.231 0.000 2.183 589 E HA 0.269 4.619 4.350 0.000 0.000 0.271 589 E C -0.726 175.629 176.600 -0.408 0.000 0.919 589 E CA -0.350 55.872 56.400 -0.296 0.000 0.781 589 E CB 1.734 31.242 29.700 -0.320 0.000 1.140 589 E HN 0.654 nan 8.360 nan 0.000 0.402 590 E N 2.808 122.449 120.200 -0.931 0.000 2.200 590 E HA 0.044 4.394 4.350 0.000 0.000 0.283 590 E C -0.604 175.633 176.600 -0.605 0.000 1.015 590 E CA -0.498 55.141 56.400 -1.269 0.000 0.819 590 E CB 0.729 29.311 29.700 -1.863 0.000 1.081 590 E HN 0.332 nan 8.360 nan 0.000 0.397 591 N N 3.925 122.356 118.700 -0.449 0.000 2.431 591 N HA -0.040 4.700 4.740 0.000 0.000 0.265 591 N C 0.856 176.217 175.510 -0.248 0.000 1.184 591 N CA 0.139 53.030 53.050 -0.266 0.000 0.943 591 N CB 0.950 39.329 38.487 -0.180 0.000 1.080 591 N HN 0.517 nan 8.380 nan 0.000 0.477 592 R N 4.248 124.634 120.500 -0.190 0.000 2.094 592 R HA -0.213 4.127 4.340 0.000 0.000 0.239 592 R C 1.594 177.827 176.300 -0.111 0.000 1.137 592 R CA 2.553 58.565 56.100 -0.146 0.000 0.943 592 R CB -0.304 29.933 30.300 -0.104 0.000 0.850 592 R HN 0.820 nan 8.270 nan 0.000 0.433 593 E N -0.594 119.551 120.200 -0.091 0.000 2.285 593 E HA -0.106 4.244 4.350 0.000 0.000 0.194 593 E C 0.598 177.161 176.600 -0.062 0.000 0.997 593 E CA 1.220 57.580 56.400 -0.066 0.000 0.845 593 E CB -0.041 29.628 29.700 -0.051 0.000 0.782 593 E HN 0.648 nan 8.360 nan 0.000 0.491 594 D N -0.427 119.926 120.400 -0.078 0.000 2.474 594 D HA 0.086 4.726 4.640 0.000 0.000 0.213 594 D C 1.386 177.642 176.300 -0.072 0.000 1.120 594 D CA 0.447 54.409 54.000 -0.064 0.000 0.836 594 D CB 0.345 41.114 40.800 -0.052 0.000 1.019 594 D HN 0.264 nan 8.370 nan 0.000 0.507 595 G N 1.383 110.112 108.800 -0.119 0.000 2.155 595 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 595 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 595 G C 0.152 174.962 174.900 -0.149 0.000 0.983 595 G CA 0.506 45.525 45.100 -0.136 0.000 0.676 595 G HN 0.608 nan 8.290 nan 0.000 0.528 596 K N -0.280 120.027 120.400 -0.155 0.000 2.205 596 K HA 0.459 4.779 4.320 0.000 0.000 0.279 596 K C -0.325 176.154 176.600 -0.201 0.000 1.027 596 K CA -0.929 55.311 56.287 -0.079 0.000 0.932 596 K CB 0.486 32.964 32.500 -0.037 0.000 1.032 596 K HN 0.145 nan 8.250 nan 0.000 0.466 597 W N 2.632 123.897 121.300 -0.060 0.000 2.438 597 W HA 0.282 4.942 4.660 0.000 0.000 0.324 597 W C -0.235 176.238 176.519 -0.076 0.000 1.119 597 W CA -0.270 57.027 57.345 -0.080 0.000 1.221 597 W CB 1.129 30.539 29.460 -0.084 0.000 1.253 597 W HN 0.425 nan 8.180 nan 0.000 0.555 598 D N 1.987 122.453 120.400 0.109 0.000 2.671 598 D HA 0.334 4.974 4.640 0.000 0.000 0.232 598 D C -0.712 175.606 176.300 0.029 0.000 1.114 598 D CA -0.701 53.330 54.000 0.051 0.000 0.858 598 D CB 2.366 43.166 40.800 0.000 0.000 1.544 598 D HN 0.096 nan 8.370 nan 0.000 0.471 599 L N 1.710 122.951 121.223 0.030 0.000 2.410 599 L HA 0.249 4.589 4.340 0.000 0.000 0.273 599 L C 0.194 177.081 176.870 0.027 0.000 1.152 599 L CA -0.048 54.807 54.840 0.025 0.000 0.855 599 L CB 0.634 42.717 42.059 0.040 0.000 1.129 599 L HN 0.192 nan 8.230 nan 0.000 0.463 600 V N 0.326 120.269 119.914 0.048 0.000 3.160 600 V HA 0.497 4.617 4.120 0.000 0.000 0.310 600 V C -0.358 175.855 176.094 0.198 0.000 1.181 600 V CA -1.413 60.947 62.300 0.100 0.000 1.047 600 V CB 1.814 33.689 31.823 0.086 0.000 1.068 600 V HN 0.597 nan 8.190 nan 0.000 0.441 601 N N 2.128 120.932 118.700 0.174 0.000 2.412 601 N HA 0.301 5.041 4.740 0.000 0.000 0.258 601 N C -2.513 173.129 175.510 0.220 0.000 1.236 601 N CA -0.731 52.411 53.050 0.154 0.000 0.882 601 N CB 0.033 38.573 38.487 0.088 0.000 1.066 601 N HN 0.586 nan 8.380 nan 0.000 0.465 602 P HA 0.057 nan 4.420 nan 0.000 0.268 602 P C -1.543 175.636 177.300 -0.203 0.000 1.208 602 P CA -0.822 62.237 63.100 -0.068 0.000 0.777 602 P CB 0.204 31.878 31.700 -0.044 0.000 0.875 603 P HA -0.057 nan 4.420 nan 0.000 0.230 603 P C 0.088 177.289 177.300 -0.165 0.000 1.158 603 P CA 1.019 63.940 63.100 -0.298 0.000 0.769 603 P CB 0.116 31.571 31.700 -0.409 0.000 0.807 604 V N -4.342 115.484 119.914 -0.148 0.000 3.040 604 V HA 0.560 4.680 4.120 0.000 0.000 0.312 604 V C -0.116 175.941 176.094 -0.063 0.000 1.115 604 V CA -1.542 60.704 62.300 -0.090 0.000 0.998 604 V CB 2.408 34.179 31.823 -0.087 0.000 1.042 604 V HN -0.330 nan 8.190 nan 0.000 0.433 605 K N 1.702 122.076 120.400 -0.043 0.000 2.187 605 K HA 0.306 4.626 4.320 0.000 0.000 0.247 605 K C 0.745 177.327 176.600 -0.030 0.000 1.019 605 K CA 0.430 56.700 56.287 -0.028 0.000 0.893 605 K CB 0.504 32.993 32.500 -0.018 0.000 1.025 605 K HN 1.141 nan 8.250 nan 0.000 0.500 606 T N -1.608 112.933 114.554 -0.022 0.000 2.766 606 T HA 0.297 4.647 4.350 0.000 0.000 0.295 606 T C 0.061 174.750 174.700 -0.019 0.000 1.024 606 T CA -0.775 61.310 62.100 -0.024 0.000 1.018 606 T CB 0.481 69.337 68.868 -0.020 0.000 1.002 606 T HN 0.327 nan 8.240 nan 0.000 0.532 607 L N 1.121 122.332 121.223 -0.020 0.000 2.372 607 L HA 0.579 4.919 4.340 0.000 0.000 0.273 607 L C -0.716 176.161 176.870 0.011 0.000 0.989 607 L CA -0.216 54.629 54.840 0.007 0.000 0.841 607 L CB 1.641 43.695 42.059 -0.008 0.000 1.225 607 L HN 0.925 nan 8.230 nan 0.000 0.414 608 T N 4.344 118.919 114.554 0.035 0.000 2.792 608 T HA 0.725 5.075 4.350 0.000 0.000 0.280 608 T C -1.071 173.679 174.700 0.083 0.000 0.990 608 T CA -0.307 61.792 62.100 -0.002 0.000 0.960 608 T CB 0.794 69.659 68.868 -0.005 0.000 0.939 608 T HN 0.842 nan 8.240 nan 0.000 0.439 609 H N -0.061 119.028 119.070 0.032 0.000 3.008 609 H HA 0.754 5.310 4.556 0.000 0.000 0.354 609 H C 0.059 175.400 175.328 0.022 0.000 1.252 609 H CA -1.122 54.953 56.048 0.044 0.000 1.117 609 H CB 0.631 30.454 29.762 0.101 0.000 1.857 609 H HN 0.727 nan 8.280 nan 0.000 0.547 610 G N -0.111 108.806 108.800 0.195 0.000 2.580 610 G HA2 0.535 4.495 3.960 0.000 0.000 0.278 610 G HA3 0.535 4.495 3.960 0.000 0.000 0.278 610 G C -0.303 174.702 174.900 0.174 0.000 1.212 610 G CA -0.440 44.724 45.100 0.106 0.000 0.939 610 G HN 0.911 nan 8.290 nan 0.000 0.513 611 A N -0.286 122.579 122.820 0.075 0.000 2.272 611 A HA 0.570 4.890 4.320 0.000 0.000 0.275 611 A C 0.300 177.909 177.584 0.042 0.000 1.096 611 A CA -0.640 51.435 52.037 0.063 0.000 0.822 611 A CB 0.593 19.606 19.000 0.022 0.000 1.088 611 A HN 0.655 nan 8.150 nan 0.000 0.495 612 N N 0.053 118.769 118.700 0.027 0.000 2.448 612 N HA 0.338 5.078 4.740 0.000 0.000 0.279 612 N C -0.609 174.919 175.510 0.031 0.000 1.025 612 N CA -0.182 52.874 53.050 0.010 0.000 0.898 612 N CB 1.543 40.025 38.487 -0.008 0.000 1.303 612 N HN 0.748 nan 8.380 nan 0.000 0.495 613 S N 1.397 117.127 115.700 0.050 0.000 2.601 613 S HA 0.208 4.678 4.470 0.000 0.000 0.271 613 S C 0.576 175.271 174.600 0.158 0.000 1.305 613 S CA -0.719 57.546 58.200 0.109 0.000 1.022 613 S CB 1.761 65.054 63.200 0.155 0.000 0.940 613 S HN 0.313 nan 8.310 nan 0.000 0.525 614 V N 2.556 122.598 119.914 0.214 0.000 2.872 614 V HA 0.500 4.620 4.120 0.000 0.000 0.307 614 V C -0.689 175.617 176.094 0.354 0.000 1.072 614 V CA 0.213 62.674 62.300 0.269 0.000 1.148 614 V CB 0.459 32.446 31.823 0.273 0.000 0.954 614 V HN 0.810 nan 8.190 nan 0.000 0.490 615 F N 5.486 125.458 119.950 0.036 0.000 2.622 615 F HA 0.544 5.071 4.527 0.000 0.000 0.318 615 F C -0.914 174.799 175.800 -0.145 0.000 1.135 615 F CA -0.900 56.924 58.000 -0.294 0.000 1.015 615 F CB 1.563 40.320 39.000 -0.404 0.000 1.275 615 F HN 0.567 nan 8.300 nan 0.000 0.457 616 N N 5.803 123.919 118.700 -0.974 0.000 2.549 616 N HA 0.140 4.880 4.740 0.000 0.000 0.290 616 N C -0.010 175.028 175.510 -0.787 0.000 1.122 616 N CA -0.694 51.908 53.050 -0.747 0.000 0.885 616 N CB 0.993 39.388 38.487 -0.153 0.000 1.455 616 N HN 0.857 nan 8.380 nan 0.000 0.521 617 W N 4.211 124.820 121.300 -1.152 0.000 2.358 617 W HA -0.113 4.547 4.660 0.000 0.000 0.303 617 W C 1.022 177.474 176.519 -0.111 0.000 1.208 617 W CA 1.044 58.062 57.345 -0.546 0.000 1.274 617 W CB 0.214 29.549 29.460 -0.209 0.000 1.138 617 W HN 0.604 nan 8.180 nan 0.000 0.515 618 R N 0.055 120.482 120.500 -0.121 0.000 2.081 618 R HA -0.173 4.167 4.340 0.000 0.000 0.235 618 R C 1.849 178.079 176.300 -0.117 0.000 1.131 618 R CA 1.760 57.776 56.100 -0.140 0.000 0.960 618 R CB -0.585 29.690 30.300 -0.042 0.000 0.856 618 R HN 0.153 nan 8.270 nan 0.000 0.436 619 N N 0.365 119.042 118.700 -0.038 0.000 2.013 619 N HA -0.229 4.511 4.740 0.000 0.000 0.195 619 N C 1.417 176.948 175.510 0.035 0.000 1.051 619 N CA 1.240 54.305 53.050 0.025 0.000 0.851 619 N CB -0.627 37.932 38.487 0.119 0.000 1.044 619 N HN 0.304 nan 8.380 nan 0.000 0.422 620 W N 1.629 122.792 121.300 -0.229 0.000 2.275 620 W HA -0.229 4.431 4.660 0.000 0.000 0.321 620 W C 1.802 178.147 176.519 -0.290 0.000 1.269 620 W CA 1.213 58.435 57.345 -0.205 0.000 1.274 620 W CB -0.325 29.044 29.460 -0.151 0.000 1.141 620 W HN 0.170 nan 8.180 nan 0.000 0.493 621 I N -0.852 119.575 120.570 -0.239 0.000 3.578 621 I HA 0.020 4.191 4.170 0.000 0.000 0.295 621 I C 1.366 177.372 176.117 -0.186 0.000 1.280 621 I CA 0.279 61.387 61.300 -0.319 0.000 1.347 621 I CB -0.647 37.010 38.000 -0.573 0.000 1.051 621 I HN -0.268 nan 8.210 nan 0.000 0.460 622 S N 0.000 115.614 115.700 -0.143 0.000 2.498 622 S HA 0.000 4.470 4.470 0.000 0.000 0.327 622 S CA 0.000 58.139 58.200 -0.101 0.000 1.107 622 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 622 S HN 0.000 nan 8.310 nan 0.000 0.517