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_B DATA FIRST_RESID 358 DATA SEQUENCE RRGILVIRHG ERVDQVFGKS WLQQCTTADG KYYRPDLNFP RSLPRRSNGI DATA SEQUENCE KDFENDPPLS SCGIFQARLA GEALLDSGVR VTAVFASPAL RCVQTAKHIL DATA SEQUENCE EELKLEKKLK IRVEPGIFEW MKWEASKATL TFLTLEELKE ANFNVDLDYR DATA SEQUENCE PALPRCSLMP AESYDQYVER CAVSMGQIIN TCPQDMGITL IVSHSSALDS DATA SEQUENCE CTRPLLGLPP RECGDFAQLV RKIPSLGMCF CEENREDGKW DLVNPPVKTL DATA SEQUENCE THGANSVFNW RNWI 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 358 R HA 0.000 nan 4.340 nan 0.000 0.208 358 R C 0.000 176.269 176.300 -0.052 0.000 0.893 358 R CA 0.000 56.052 56.100 -0.081 0.000 0.921 358 R CB 0.000 30.219 30.300 -0.135 0.000 0.687 359 R N 0.386 120.827 120.500 -0.097 0.000 2.585 359 R HA 0.258 4.599 4.340 0.000 0.000 0.275 359 R C -0.162 176.147 176.300 0.016 0.000 1.018 359 R CA 0.929 57.013 56.100 -0.027 0.000 1.072 359 R CB 0.548 30.804 30.300 -0.072 0.000 0.953 359 R HN 0.721 nan 8.270 nan 0.000 0.419 360 G N 3.467 112.389 108.800 0.204 0.000 2.563 360 G HA2 0.562 4.522 3.960 0.000 0.000 0.302 360 G HA3 0.562 4.522 3.960 0.000 0.000 0.302 360 G C -1.288 173.861 174.900 0.415 0.000 1.301 360 G CA -0.577 44.705 45.100 0.303 0.000 0.965 360 G HN 0.420 nan 8.290 nan 0.000 0.480 361 I N 1.711 122.508 120.570 0.379 0.000 2.410 361 I HA 0.310 4.480 4.170 0.000 0.000 0.286 361 I C -1.143 175.190 176.117 0.360 0.000 1.009 361 I CA -0.646 60.802 61.300 0.246 0.000 1.111 361 I CB 1.670 39.657 38.000 -0.021 0.000 1.262 361 I HN 0.271 nan 8.210 nan 0.000 0.443 362 L N 8.824 130.233 121.223 0.311 0.000 2.295 362 L HA 0.472 4.812 4.340 0.000 0.000 0.281 362 L C -0.578 176.368 176.870 0.126 0.000 1.018 362 L CA -0.404 54.591 54.840 0.259 0.000 0.841 362 L CB 1.427 43.537 42.059 0.084 0.000 1.218 362 L HN 0.246 nan 8.230 nan 0.000 0.424 363 V N 6.635 126.615 119.914 0.109 0.000 2.461 363 V HA 0.433 4.553 4.120 0.000 0.000 0.275 363 V C 0.280 176.401 176.094 0.044 0.000 1.047 363 V CA -0.220 62.119 62.300 0.064 0.000 0.955 363 V CB 1.118 32.973 31.823 0.054 0.000 0.988 363 V HN 0.571 nan 8.190 nan 0.000 0.471 364 I N 4.881 125.468 120.570 0.028 0.000 2.499 364 I HA 0.468 4.638 4.170 0.000 0.000 0.288 364 I C 0.068 176.174 176.117 -0.019 0.000 1.048 364 I CA -0.702 60.599 61.300 0.000 0.000 1.062 364 I CB 1.813 39.813 38.000 -0.001 0.000 1.238 364 I HN 0.491 nan 8.210 nan 0.000 0.426 365 R N 4.608 125.072 120.500 -0.059 0.000 2.490 365 R HA 0.200 4.540 4.340 0.000 0.000 0.280 365 R C -0.304 175.902 176.300 -0.158 0.000 1.077 365 R CA -0.338 55.676 56.100 -0.143 0.000 1.065 365 R CB 0.686 30.868 30.300 -0.195 0.000 1.003 365 R HN 0.668 nan 8.270 nan 0.000 0.470 366 H N 0.218 119.248 119.070 -0.066 0.000 2.913 366 H HA 0.238 4.794 4.556 0.000 0.000 0.365 366 H C 0.640 175.949 175.328 -0.032 0.000 1.155 366 H CA 0.088 56.102 56.048 -0.056 0.000 1.417 366 H CB 0.138 29.847 29.762 -0.089 0.000 1.386 366 H HN 0.693 nan 8.280 nan 0.000 0.614 367 G N -0.005 108.892 108.800 0.161 0.000 2.588 367 G HA2 0.080 4.040 3.960 0.000 0.000 0.278 367 G HA3 0.080 4.040 3.960 0.000 0.000 0.278 367 G C -0.549 174.457 174.900 0.177 0.000 1.307 367 G CA -0.652 44.507 45.100 0.099 0.000 1.016 367 G HN 0.916 nan 8.290 nan 0.000 0.503 368 E N -0.284 119.972 120.200 0.094 0.000 2.465 368 E HA 0.028 4.378 4.350 0.000 0.000 0.260 368 E C 0.161 176.786 176.600 0.042 0.000 0.980 368 E CA 0.186 56.628 56.400 0.071 0.000 0.927 368 E CB 0.328 30.058 29.700 0.049 0.000 0.934 368 E HN 0.279 nan 8.360 nan 0.000 0.459 369 R N 2.638 123.147 120.500 0.014 0.000 2.459 369 R HA 0.087 4.428 4.340 0.000 0.000 0.281 369 R C 1.494 177.677 176.300 -0.196 0.000 1.050 369 R CA -0.194 55.847 56.100 -0.099 0.000 1.055 369 R CB 0.981 31.224 30.300 -0.095 0.000 1.045 369 R HN 0.535 nan 8.270 nan 0.000 0.495 370 V N -0.817 118.880 119.914 -0.361 0.000 2.392 370 V HA -0.256 3.864 4.120 0.000 0.000 0.249 370 V C 1.543 177.407 176.094 -0.384 0.000 1.059 370 V CA 2.059 64.087 62.300 -0.453 0.000 1.051 370 V CB -0.597 30.728 31.823 -0.830 0.000 0.658 370 V HN 0.885 nan 8.190 nan 0.000 0.455 371 D N 0.193 120.296 120.400 -0.495 0.000 2.312 371 D HA -0.237 4.403 4.640 0.000 0.000 0.211 371 D C 2.099 178.371 176.300 -0.048 0.000 0.964 371 D CA 1.447 55.334 54.000 -0.188 0.000 0.877 371 D CB -0.398 40.381 40.800 -0.034 0.000 0.924 371 D HN 0.682 nan 8.370 nan 0.000 0.515 372 Q N 0.646 120.388 119.800 -0.096 0.000 2.167 372 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 372 Q C 1.809 177.727 176.000 -0.138 0.000 0.970 372 Q CA 1.082 56.838 55.803 -0.079 0.000 0.855 372 Q CB 0.271 28.974 28.738 -0.060 0.000 0.911 372 Q HN 0.207 nan 8.270 nan 0.000 0.438 373 V N -0.275 119.486 119.914 -0.255 0.000 2.379 373 V HA -0.104 4.016 4.120 0.000 0.000 0.243 373 V C 1.352 177.128 176.094 -0.530 0.000 1.035 373 V CA 1.332 63.325 62.300 -0.513 0.000 1.035 373 V CB -0.339 30.934 31.823 -0.915 0.000 0.673 373 V HN 0.297 nan 8.190 nan 0.000 0.457 374 F N 0.333 120.272 119.950 -0.020 0.000 2.695 374 F HA 0.595 5.122 4.527 0.000 0.000 0.303 374 F C 1.354 177.252 175.800 0.164 0.000 1.091 374 F CA 0.403 58.462 58.000 0.097 0.000 1.300 374 F CB -0.162 38.919 39.000 0.135 0.000 1.071 374 F HN 0.283 nan 8.300 nan 0.000 0.578 375 G N 0.645 109.587 108.800 0.237 0.000 2.728 375 G HA2 -0.256 3.704 3.960 0.000 0.000 0.294 375 G HA3 -0.256 3.704 3.960 0.000 0.000 0.294 375 G C 0.609 175.709 174.900 0.335 0.000 1.342 375 G CA -0.332 44.902 45.100 0.223 0.000 0.866 375 G HN 0.191 nan 8.290 nan 0.000 0.534 376 K N -0.089 120.461 120.400 0.249 0.000 2.147 376 K HA -0.007 4.313 4.320 0.000 0.000 0.205 376 K C 2.687 179.423 176.600 0.227 0.000 1.049 376 K CA 1.744 58.185 56.287 0.256 0.000 0.936 376 K CB -0.154 32.435 32.500 0.149 0.000 0.722 376 K HN 0.761 nan 8.250 nan 0.000 0.446 377 S N 1.031 116.844 115.700 0.188 0.000 2.710 377 S HA -0.025 4.446 4.470 0.000 0.000 0.224 377 S C 1.494 176.160 174.600 0.109 0.000 0.948 377 S CA -0.677 57.580 58.200 0.095 0.000 0.949 377 S CB -0.559 62.694 63.200 0.088 0.000 0.778 377 S HN 0.496 nan 8.310 nan 0.000 0.498 378 W N 0.860 122.261 121.300 0.168 0.000 2.331 378 W HA -0.120 4.540 4.660 0.000 0.000 0.291 378 W C 1.126 177.770 176.519 0.209 0.000 1.214 378 W CA 0.185 57.670 57.345 0.233 0.000 1.228 378 W CB -1.022 28.569 29.460 0.217 0.000 1.135 378 W HN 0.357 nan 8.180 nan 0.000 0.537 379 L N 1.242 121.970 121.223 -0.825 0.000 2.093 379 L HA -0.234 4.106 4.340 0.000 0.000 0.208 379 L C 3.095 179.787 176.870 -0.298 0.000 1.085 379 L CA 1.737 56.104 54.840 -0.789 0.000 0.755 379 L CB -0.564 40.977 42.059 -0.864 0.000 0.904 379 L HN 0.045 nan 8.230 nan 0.000 0.435 380 Q N -0.549 119.141 119.800 -0.185 0.000 2.135 380 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 380 Q C 2.002 177.963 176.000 -0.066 0.000 0.981 380 Q CA 1.471 57.225 55.803 -0.082 0.000 0.856 380 Q CB -0.203 28.516 28.738 -0.033 0.000 0.902 380 Q HN 0.630 nan 8.270 nan 0.000 0.425 381 Q N -0.293 119.468 119.800 -0.065 0.000 2.369 381 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 381 Q C 1.791 177.453 176.000 -0.562 0.000 0.963 381 Q CA 1.163 56.877 55.803 -0.147 0.000 0.894 381 Q CB 0.173 28.899 28.738 -0.020 0.000 0.965 381 Q HN 0.577 nan 8.270 nan 0.000 0.475 382 C N -1.969 116.965 119.300 -0.610 0.000 3.386 382 C HA 0.385 4.846 4.460 0.000 0.000 0.279 382 C C 0.665 175.162 174.990 -0.822 0.000 1.508 382 C CA -0.625 57.678 59.018 -1.191 0.000 1.801 382 C CB -0.790 26.503 27.740 -0.745 0.000 2.798 382 C HN 0.177 nan 8.230 nan 0.000 0.605 383 T N -0.399 113.984 114.554 -0.285 0.000 2.876 383 T HA 0.644 4.994 4.350 0.000 0.000 0.289 383 T C -0.029 174.791 174.700 0.200 0.000 1.014 383 T CA 0.295 62.414 62.100 0.033 0.000 0.986 383 T CB 1.703 70.586 68.868 0.024 0.000 1.021 383 T HN 0.541 nan 8.240 nan 0.000 0.458 384 T N -0.019 114.657 114.554 0.202 0.000 2.810 384 T HA 0.619 4.969 4.350 0.000 0.000 0.277 384 T C 1.899 176.629 174.700 0.051 0.000 0.973 384 T CA -0.301 61.858 62.100 0.100 0.000 0.949 384 T CB 0.358 69.240 68.868 0.022 0.000 1.075 384 T HN 0.866 nan 8.240 nan 0.000 0.537 385 A N 0.774 123.604 122.820 0.017 0.000 1.865 385 A HA -0.089 4.231 4.320 0.000 0.000 0.217 385 A C 1.791 179.385 177.584 0.017 0.000 1.191 385 A CA 1.866 53.909 52.037 0.011 0.000 0.623 385 A CB -1.371 17.627 19.000 -0.003 0.000 0.826 385 A HN 0.871 nan 8.150 nan 0.000 0.444 386 D N -0.521 119.888 120.400 0.016 0.000 2.407 386 D HA 0.232 4.872 4.640 0.000 0.000 0.234 386 D C 1.291 177.614 176.300 0.038 0.000 1.029 386 D CA 1.150 55.163 54.000 0.022 0.000 0.937 386 D CB -0.702 40.108 40.800 0.016 0.000 0.882 386 D HN 0.712 nan 8.370 nan 0.000 0.531 387 G N 0.859 109.687 108.800 0.047 0.000 2.198 387 G HA2 -0.358 3.603 3.960 0.000 0.000 0.260 387 G HA3 -0.358 3.603 3.960 0.000 0.000 0.260 387 G C 0.347 175.302 174.900 0.093 0.000 1.025 387 G CA 0.206 45.344 45.100 0.064 0.000 0.769 387 G HN 0.414 nan 8.290 nan 0.000 0.507 388 K N -0.541 119.919 120.400 0.099 0.000 2.144 388 K HA 0.514 4.834 4.320 0.000 0.000 0.270 388 K C -0.156 176.559 176.600 0.192 0.000 1.005 388 K CA -0.958 55.407 56.287 0.131 0.000 0.932 388 K CB 0.579 33.136 32.500 0.094 0.000 1.021 388 K HN 0.151 nan 8.250 nan 0.000 0.462 389 Y N 4.403 124.748 120.300 0.076 0.000 2.304 389 Y HA 0.208 4.758 4.550 0.000 0.000 0.328 389 Y C -1.042 174.928 175.900 0.117 0.000 1.123 389 Y CA -0.144 57.984 58.100 0.047 0.000 1.218 389 Y CB 0.441 38.903 38.460 0.003 0.000 1.207 389 Y HN 0.505 nan 8.280 nan 0.000 0.495 390 Y N 2.631 122.421 120.300 -0.849 0.000 2.609 390 Y HA 0.690 5.240 4.550 0.000 0.000 0.342 390 Y C -1.268 174.047 175.900 -0.976 0.000 1.058 390 Y CA -1.929 55.743 58.100 -0.715 0.000 1.055 390 Y CB 1.233 39.465 38.460 -0.380 0.000 1.292 390 Y HN 0.492 nan 8.280 nan 0.000 0.476 391 R N 2.708 122.928 120.500 -0.465 0.000 2.278 391 R HA 0.320 4.661 4.340 0.000 0.000 0.322 391 R C -2.014 174.085 176.300 -0.334 0.000 1.058 391 R CA -1.850 53.991 56.100 -0.431 0.000 0.991 391 R CB 0.837 31.076 30.300 -0.102 0.000 1.140 391 R HN 0.604 nan 8.270 nan 0.000 0.518 392 P HA -0.076 nan 4.420 nan 0.000 0.225 392 P C -0.268 176.919 177.300 -0.187 0.000 1.156 392 P CA 1.048 63.935 63.100 -0.356 0.000 0.787 392 P CB 0.505 31.854 31.700 -0.585 0.000 0.802 393 D N -0.988 119.317 120.400 -0.159 0.000 2.753 393 D HA 0.133 4.773 4.640 0.000 0.000 0.224 393 D C 1.056 177.483 176.300 0.212 0.000 1.213 393 D CA -0.596 53.481 54.000 0.128 0.000 0.833 393 D CB 1.894 42.875 40.800 0.301 0.000 1.607 393 D HN -0.245 nan 8.370 nan 0.000 0.463 394 L N 2.356 123.697 121.223 0.197 0.000 2.353 394 L HA -0.122 4.218 4.340 0.000 0.000 0.220 394 L C 1.793 178.784 176.870 0.201 0.000 1.133 394 L CA 0.704 55.644 54.840 0.166 0.000 0.798 394 L CB -0.352 41.778 42.059 0.118 0.000 0.922 394 L HN 0.342 nan 8.230 nan 0.000 0.445 395 N N -0.365 118.508 118.700 0.289 0.000 2.463 395 N HA -0.036 4.704 4.740 0.000 0.000 0.181 395 N C 0.222 175.857 175.510 0.208 0.000 1.078 395 N CA 0.134 53.343 53.050 0.265 0.000 0.902 395 N CB 0.086 38.784 38.487 0.351 0.000 0.970 395 N HN -0.013 nan 8.380 nan 0.000 0.451 396 F N 1.901 121.889 119.950 0.064 0.000 2.471 396 F HA 0.262 4.789 4.527 0.000 0.000 0.353 396 F C -1.437 174.424 175.800 0.100 0.000 1.113 396 F CA -1.960 56.058 58.000 0.029 0.000 1.262 396 F CB 0.357 39.308 39.000 -0.082 0.000 1.146 396 F HN 0.030 nan 8.300 nan 0.000 0.578 397 P HA 0.102 nan 4.420 nan 0.000 0.274 397 P C 0.327 177.798 177.300 0.285 0.000 1.256 397 P CA -0.360 62.859 63.100 0.197 0.000 0.795 397 P CB 0.789 32.547 31.700 0.096 0.000 1.038 398 R N 0.054 120.672 120.500 0.196 0.000 2.091 398 R HA -0.036 4.305 4.340 0.000 0.000 0.238 398 R C 1.199 177.668 176.300 0.282 0.000 1.136 398 R CA 1.521 57.744 56.100 0.206 0.000 0.959 398 R CB -1.098 29.276 30.300 0.123 0.000 0.856 398 R HN 0.777 nan 8.270 nan 0.000 0.437 399 S N -1.441 114.329 115.700 0.115 0.000 2.625 399 S HA 0.570 5.040 4.470 0.000 0.000 0.271 399 S C -0.700 173.681 174.600 -0.365 0.000 1.161 399 S CA -1.081 57.069 58.200 -0.084 0.000 0.820 399 S CB 1.691 64.902 63.200 0.019 0.000 1.137 399 S HN 0.026 nan 8.310 nan 0.000 0.470 400 L N 1.776 122.671 121.223 -0.547 0.000 2.325 400 L HA 0.619 4.959 4.340 0.000 0.000 0.278 400 L C -2.127 174.710 176.870 -0.055 0.000 1.023 400 L CA -2.192 52.372 54.840 -0.459 0.000 0.811 400 L CB 1.517 43.024 42.059 -0.920 0.000 1.249 400 L HN 0.588 nan 8.230 nan 0.000 0.431 401 P HA 0.150 nan 4.420 nan 0.000 0.272 401 P C -0.963 176.516 177.300 0.298 0.000 1.223 401 P CA -0.478 62.776 63.100 0.257 0.000 0.784 401 P CB 0.475 32.384 31.700 0.349 0.000 0.923 402 R N 1.413 122.028 120.500 0.190 0.000 2.570 402 R HA 0.319 4.659 4.340 0.000 0.000 0.277 402 R C 0.773 177.152 176.300 0.132 0.000 1.039 402 R CA 0.186 56.379 56.100 0.154 0.000 1.065 402 R CB 0.196 30.558 30.300 0.103 0.000 0.964 402 R HN 0.499 nan 8.270 nan 0.000 0.428 403 R N 1.192 121.750 120.500 0.098 0.000 2.698 403 R HA 0.193 4.533 4.340 0.000 0.000 0.275 403 R C -0.903 175.386 176.300 -0.019 0.000 1.001 403 R CA -0.485 55.611 56.100 -0.006 0.000 0.896 403 R CB 2.047 32.249 30.300 -0.164 0.000 1.218 403 R HN 0.616 nan 8.270 nan 0.000 0.462 404 S N 1.887 117.559 115.700 -0.046 0.000 2.558 404 S HA 0.044 4.514 4.470 0.000 0.000 0.288 404 S C -0.134 174.436 174.600 -0.050 0.000 1.318 404 S CA 0.915 59.092 58.200 -0.038 0.000 1.056 404 S CB -0.179 62.994 63.200 -0.045 0.000 0.853 404 S HN 0.845 nan 8.310 nan 0.000 0.505 405 N N 1.946 120.631 118.700 -0.025 0.000 2.776 405 N HA -0.191 4.550 4.740 0.000 0.000 0.250 405 N C 0.507 176.016 175.510 -0.000 0.000 1.112 405 N CA 0.365 53.403 53.050 -0.020 0.000 0.733 405 N CB -1.858 36.605 38.487 -0.039 0.000 1.097 405 N HN 1.085 nan 8.380 nan 0.000 0.558 406 G N 0.653 109.467 108.800 0.023 0.000 2.583 406 G HA2 -0.357 3.603 3.960 0.000 0.000 0.292 406 G HA3 -0.357 3.603 3.960 0.000 0.000 0.292 406 G C 0.600 175.568 174.900 0.113 0.000 1.203 406 G CA 0.365 45.506 45.100 0.067 0.000 0.987 406 G HN 0.224 nan 8.290 nan 0.000 0.554 407 I N 1.600 122.266 120.570 0.161 0.000 3.860 407 I HA 0.069 4.239 4.170 0.000 0.000 0.319 407 I C 2.434 178.693 176.117 0.237 0.000 1.279 407 I CA 0.984 62.476 61.300 0.319 0.000 1.220 407 I CB -0.581 37.560 38.000 0.235 0.000 1.027 407 I HN 0.500 nan 8.210 nan 0.000 0.428 408 K N 1.052 121.503 120.400 0.085 0.000 2.152 408 K HA -0.175 4.145 4.320 0.000 0.000 0.206 408 K C 1.152 177.762 176.600 0.016 0.000 1.048 408 K CA 1.276 57.581 56.287 0.030 0.000 0.933 408 K CB -0.054 32.448 32.500 0.002 0.000 0.721 408 K HN 0.229 nan 8.250 nan 0.000 0.447 409 D N 0.305 120.677 120.400 -0.047 0.000 2.312 409 D HA -0.062 4.578 4.640 0.000 0.000 0.211 409 D C 1.413 177.666 176.300 -0.078 0.000 0.964 409 D CA 0.697 54.627 54.000 -0.117 0.000 0.877 409 D CB -0.118 40.547 40.800 -0.225 0.000 0.924 409 D HN 0.095 nan 8.370 nan 0.000 0.515 410 F N 1.102 121.112 119.950 0.100 0.000 2.293 410 F HA -0.077 4.450 4.527 0.000 0.000 0.300 410 F C 2.295 178.297 175.800 0.337 0.000 1.086 410 F CA 0.607 58.753 58.000 0.242 0.000 1.375 410 F CB -0.292 38.885 39.000 0.295 0.000 1.045 410 F HN -0.076 nan 8.300 nan 0.000 0.516 411 E N 0.782 121.154 120.200 0.287 0.000 2.065 411 E HA -0.259 4.091 4.350 0.000 0.000 0.201 411 E C 1.609 178.385 176.600 0.293 0.000 1.016 411 E CA 2.044 58.569 56.400 0.209 0.000 0.818 411 E CB -0.222 29.515 29.700 0.061 0.000 0.749 411 E HN 0.188 nan 8.360 nan 0.000 0.453 412 N N -0.053 118.765 118.700 0.197 0.000 2.336 412 N HA 0.013 4.753 4.740 0.000 0.000 0.189 412 N C -0.547 175.096 175.510 0.222 0.000 1.113 412 N CA 0.608 53.766 53.050 0.179 0.000 0.858 412 N CB 0.621 39.160 38.487 0.087 0.000 0.970 412 N HN 0.147 nan 8.380 nan 0.000 0.471 413 D N 0.457 121.016 120.400 0.265 0.000 2.846 413 D HA 0.161 4.801 4.640 0.000 0.000 0.279 413 D C -2.766 173.748 176.300 0.356 0.000 1.222 413 D CA -1.612 52.552 54.000 0.273 0.000 0.769 413 D CB 1.220 42.132 40.800 0.186 0.000 1.299 413 D HN -0.029 nan 8.370 nan 0.000 0.537 414 P HA 0.288 nan 4.420 nan 0.000 0.274 414 P C -2.629 174.718 177.300 0.078 0.000 1.231 414 P CA -1.247 61.995 63.100 0.237 0.000 0.790 414 P CB 0.883 32.542 31.700 -0.068 0.000 0.951 415 P HA 0.235 nan 4.420 nan 0.000 0.279 415 P C -0.033 177.201 177.300 -0.109 0.000 1.276 415 P CA -0.436 62.657 63.100 -0.012 0.000 0.801 415 P CB 0.788 32.473 31.700 -0.025 0.000 1.127 416 L N 0.473 121.685 121.223 -0.018 0.000 2.461 416 L HA 0.099 4.439 4.340 0.000 0.000 0.272 416 L C 1.581 178.419 176.870 -0.053 0.000 1.197 416 L CA -0.110 54.720 54.840 -0.016 0.000 0.836 416 L CB -0.026 42.074 42.059 0.068 0.000 1.105 416 L HN 0.503 nan 8.230 nan 0.000 0.477 417 S N 0.935 116.598 115.700 -0.062 0.000 2.617 417 S HA 0.113 4.583 4.470 0.000 0.000 0.259 417 S C 1.148 175.760 174.600 0.021 0.000 1.301 417 S CA -0.415 57.763 58.200 -0.037 0.000 0.984 417 S CB 1.285 64.472 63.200 -0.022 0.000 0.954 417 S HN 0.599 nan 8.310 nan 0.000 0.572 418 S N -0.116 115.615 115.700 0.052 0.000 2.370 418 S HA -0.155 4.316 4.470 0.000 0.000 0.226 418 S C 2.016 176.660 174.600 0.074 0.000 1.033 418 S CA 1.255 59.488 58.200 0.056 0.000 1.011 418 S CB -1.007 62.236 63.200 0.072 0.000 0.852 418 S HN 0.805 nan 8.310 nan 0.000 0.457 419 C N 1.842 121.197 119.300 0.092 0.000 2.446 419 C HA 0.034 4.494 4.460 0.000 0.000 0.277 419 C C 2.891 177.999 174.990 0.197 0.000 1.275 419 C CA 0.820 59.941 59.018 0.172 0.000 1.727 419 C CB -1.677 26.141 27.740 0.130 0.000 2.010 419 C HN 0.649 nan 8.230 nan 0.000 0.486 420 G N 0.650 109.508 108.800 0.097 0.000 2.440 420 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 420 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 420 G C 1.511 176.413 174.900 0.004 0.000 1.154 420 G CA 1.296 46.430 45.100 0.057 0.000 0.767 420 G HN 0.601 nan 8.290 nan 0.000 0.552 421 I N 0.035 120.580 120.570 -0.041 0.000 2.179 421 I HA -0.145 4.025 4.170 0.000 0.000 0.242 421 I C 2.474 178.497 176.117 -0.157 0.000 1.088 421 I CA 1.405 62.559 61.300 -0.245 0.000 1.357 421 I CB -0.395 37.391 38.000 -0.357 0.000 1.051 421 I HN 0.242 nan 8.210 nan 0.000 0.409 422 F N 2.068 121.935 119.950 -0.139 0.000 2.091 422 F HA -0.311 4.216 4.527 0.000 0.000 0.299 422 F C 2.521 178.285 175.800 -0.060 0.000 1.103 422 F CA 1.859 59.800 58.000 -0.098 0.000 1.228 422 F CB -0.709 38.234 39.000 -0.095 0.000 0.984 422 F HN 0.067 nan 8.300 nan 0.000 0.477 423 Q N 0.582 120.030 119.800 -0.586 0.000 2.050 423 Q HA -0.148 4.193 4.340 0.000 0.000 0.202 423 Q C 2.558 178.358 176.000 -0.334 0.000 0.980 423 Q CA 1.720 57.154 55.803 -0.616 0.000 0.840 423 Q CB -0.624 27.975 28.738 -0.233 0.000 0.898 423 Q HN 0.593 nan 8.270 nan 0.000 0.424 424 A N 1.339 124.057 122.820 -0.172 0.000 1.902 424 A HA -0.198 4.122 4.320 0.000 0.000 0.217 424 A C 2.025 179.573 177.584 -0.060 0.000 1.181 424 A CA 1.359 53.358 52.037 -0.063 0.000 0.623 424 A CB -0.393 18.638 19.000 0.051 0.000 0.818 424 A HN 0.206 nan 8.150 nan 0.000 0.443 425 R N -1.268 119.179 120.500 -0.089 0.000 2.092 425 R HA -0.073 4.267 4.340 0.000 0.000 0.231 425 R C 2.084 178.336 176.300 -0.080 0.000 1.119 425 R CA 1.319 57.392 56.100 -0.045 0.000 0.970 425 R CB -0.558 29.727 30.300 -0.025 0.000 0.864 425 R HN 0.461 nan 8.270 nan 0.000 0.440 426 L N 0.828 121.938 121.223 -0.189 0.000 2.046 426 L HA -0.117 4.223 4.340 0.000 0.000 0.208 426 L C 2.316 179.108 176.870 -0.129 0.000 1.077 426 L CA 1.851 56.581 54.840 -0.183 0.000 0.747 426 L CB -0.531 41.294 42.059 -0.391 0.000 0.896 426 L HN 0.133 nan 8.230 nan 0.000 0.432 427 A N -0.797 121.938 122.820 -0.141 0.000 1.902 427 A HA -0.068 4.252 4.320 0.000 0.000 0.217 427 A C 2.342 179.890 177.584 -0.061 0.000 1.181 427 A CA 1.513 53.495 52.037 -0.093 0.000 0.623 427 A CB -1.540 17.407 19.000 -0.088 0.000 0.818 427 A HN 0.504 nan 8.150 nan 0.000 0.443 428 G N -0.493 108.281 108.800 -0.043 0.000 2.446 428 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 428 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 428 G C 1.488 176.375 174.900 -0.021 0.000 1.168 428 G CA 1.126 46.214 45.100 -0.021 0.000 0.771 428 G HN 0.663 nan 8.290 nan 0.000 0.551 429 E N 0.536 120.724 120.200 -0.021 0.000 2.085 429 E HA -0.113 4.237 4.350 0.000 0.000 0.194 429 E C 2.756 179.344 176.600 -0.020 0.000 0.994 429 E CA 1.083 57.474 56.400 -0.014 0.000 0.801 429 E CB -0.255 29.441 29.700 -0.007 0.000 0.743 429 E HN 0.349 nan 8.360 nan 0.000 0.453 430 A N 1.041 123.841 122.820 -0.032 0.000 1.902 430 A HA -0.142 4.178 4.320 0.000 0.000 0.217 430 A C 2.221 179.781 177.584 -0.040 0.000 1.181 430 A CA 1.073 53.089 52.037 -0.035 0.000 0.623 430 A CB -0.630 18.343 19.000 -0.045 0.000 0.818 430 A HN 0.313 nan 8.150 nan 0.000 0.443 431 L N -1.157 120.038 121.223 -0.046 0.000 2.046 431 L HA -0.189 4.151 4.340 0.000 0.000 0.208 431 L C 2.564 179.414 176.870 -0.035 0.000 1.077 431 L CA 1.175 55.985 54.840 -0.051 0.000 0.747 431 L CB -0.496 41.531 42.059 -0.053 0.000 0.896 431 L HN 0.454 nan 8.230 nan 0.000 0.432 432 L N 0.021 121.231 121.223 -0.023 0.000 2.017 432 L HA -0.244 4.096 4.340 0.000 0.000 0.208 432 L C 2.043 178.905 176.870 -0.013 0.000 1.073 432 L CA 1.935 56.766 54.840 -0.014 0.000 0.745 432 L CB -0.687 41.368 42.059 -0.007 0.000 0.894 432 L HN 0.203 nan 8.230 nan 0.000 0.432 433 D N -0.881 119.511 120.400 -0.014 0.000 2.149 433 D HA -0.171 4.469 4.640 0.000 0.000 0.198 433 D C 2.420 178.712 176.300 -0.013 0.000 0.990 433 D CA 1.476 55.470 54.000 -0.011 0.000 0.839 433 D CB -0.256 40.538 40.800 -0.010 0.000 0.948 433 D HN 0.571 nan 8.370 nan 0.000 0.460 434 S N -0.543 115.145 115.700 -0.021 0.000 2.442 434 S HA -0.003 4.467 4.470 0.000 0.000 0.236 434 S C 1.914 176.505 174.600 -0.015 0.000 1.007 434 S CA 1.318 59.504 58.200 -0.024 0.000 0.965 434 S CB -0.328 62.845 63.200 -0.044 0.000 0.773 434 S HN 0.368 nan 8.310 nan 0.000 0.504 435 G N 0.642 109.435 108.800 -0.012 0.000 2.148 435 G HA2 -0.266 3.694 3.960 0.000 0.000 0.254 435 G HA3 -0.266 3.694 3.960 0.000 0.000 0.254 435 G C 0.234 175.133 174.900 -0.002 0.000 0.981 435 G CA 0.347 45.444 45.100 -0.005 0.000 0.670 435 G HN 1.652 nan 8.290 nan 0.000 0.528 436 V N -2.304 117.604 119.914 -0.011 0.000 3.051 436 V HA 0.678 4.798 4.120 0.000 0.000 0.306 436 V C 0.844 176.942 176.094 0.007 0.000 1.083 436 V CA -0.324 61.975 62.300 -0.002 0.000 1.104 436 V CB 1.284 33.089 31.823 -0.030 0.000 1.027 436 V HN 0.453 nan 8.190 nan 0.000 0.483 437 R N 2.485 123.000 120.500 0.025 0.000 2.233 437 R HA 0.574 4.914 4.340 0.000 0.000 0.334 437 R C -1.151 175.172 176.300 0.038 0.000 1.037 437 R CA -0.474 55.643 56.100 0.028 0.000 0.920 437 R CB 1.000 31.320 30.300 0.034 0.000 1.137 437 R HN 0.795 nan 8.270 nan 0.000 0.492 438 V N 4.371 124.300 119.914 0.026 0.000 2.461 438 V HA 0.110 4.230 4.120 0.000 0.000 0.275 438 V C 0.849 176.964 176.094 0.035 0.000 1.047 438 V CA 0.010 62.330 62.300 0.034 0.000 0.955 438 V CB 1.471 33.304 31.823 0.017 0.000 0.988 438 V HN 0.878 nan 8.190 nan 0.000 0.471 439 T N 3.062 117.648 114.554 0.054 0.000 3.018 439 T HA 0.509 4.859 4.350 0.000 0.000 0.246 439 T C 0.370 175.092 174.700 0.037 0.000 1.026 439 T CA 0.876 63.007 62.100 0.052 0.000 1.081 439 T CB 0.525 69.439 68.868 0.077 0.000 0.970 439 T HN 0.867 nan 8.240 nan 0.000 0.475 440 A N 0.192 123.040 122.820 0.047 0.000 2.612 440 A HA 0.704 5.024 4.320 0.000 0.000 0.293 440 A C -1.944 175.634 177.584 -0.010 0.000 1.075 440 A CA -0.540 51.489 52.037 -0.013 0.000 0.680 440 A CB 1.389 20.423 19.000 0.056 0.000 1.279 440 A HN 0.050 nan 8.150 nan 0.000 0.411 441 V N 0.885 120.690 119.914 -0.181 0.000 2.623 441 V HA 0.603 4.723 4.120 0.000 0.000 0.304 441 V C -1.464 174.430 176.094 -0.332 0.000 1.054 441 V CA -0.284 61.949 62.300 -0.112 0.000 0.882 441 V CB 1.289 33.063 31.823 -0.082 0.000 1.002 441 V HN 0.700 nan 8.190 nan 0.000 0.424 442 F N 2.630 122.525 119.950 -0.091 0.000 2.469 442 F HA 0.877 5.404 4.527 0.000 0.000 0.332 442 F C 0.454 176.213 175.800 -0.069 0.000 1.103 442 F CA -0.546 57.381 58.000 -0.122 0.000 0.979 442 F CB 2.127 41.063 39.000 -0.106 0.000 1.137 442 F HN 0.594 nan 8.300 nan 0.000 0.463 443 A N 1.464 124.328 122.820 0.074 0.000 2.414 443 A HA 0.629 4.949 4.320 0.000 0.000 0.306 443 A C -0.307 177.309 177.584 0.054 0.000 1.054 443 A CA -0.791 51.272 52.037 0.043 0.000 0.724 443 A CB 1.422 20.410 19.000 -0.020 0.000 1.267 443 A HN 0.709 nan 8.150 nan 0.000 0.418 444 S N 2.211 117.955 115.700 0.073 0.000 2.566 444 S HA 0.194 4.664 4.470 0.000 0.000 0.280 444 S C -1.007 173.579 174.600 -0.023 0.000 1.343 444 S CA -0.105 58.169 58.200 0.124 0.000 1.036 444 S CB 0.451 63.821 63.200 0.283 0.000 0.866 444 S HN 0.525 nan 8.310 nan 0.000 0.526 445 P HA 0.090 nan 4.420 nan 0.000 0.233 445 P C 0.288 177.290 177.300 -0.496 0.000 1.167 445 P CA 0.458 63.262 63.100 -0.493 0.000 0.770 445 P CB -0.442 30.666 31.700 -0.987 0.000 0.837 446 A N 0.748 123.441 122.820 -0.211 0.000 2.566 446 A HA -0.044 4.276 4.320 0.000 0.000 0.245 446 A C 1.433 179.027 177.584 0.016 0.000 1.056 446 A CA -0.223 51.896 52.037 0.137 0.000 0.757 446 A CB -0.471 18.784 19.000 0.425 0.000 0.979 446 A HN 0.115 nan 8.150 nan 0.000 0.508 447 L N 3.556 124.812 121.223 0.055 0.000 2.021 447 L HA -0.278 4.062 4.340 0.000 0.000 0.215 447 L C 2.781 179.632 176.870 -0.030 0.000 1.074 447 L CA 2.867 57.697 54.840 -0.015 0.000 0.760 447 L CB -0.527 41.595 42.059 0.104 0.000 0.889 447 L HN 0.897 nan 8.230 nan 0.000 0.433 448 R N -1.556 118.928 120.500 -0.027 0.000 2.159 448 R HA -0.160 4.180 4.340 0.000 0.000 0.237 448 R C 2.084 178.350 176.300 -0.057 0.000 1.131 448 R CA 1.720 57.772 56.100 -0.080 0.000 0.982 448 R CB -1.635 28.496 30.300 -0.283 0.000 0.868 448 R HN 0.461 nan 8.270 nan 0.000 0.453 449 C N 0.466 119.714 119.300 -0.086 0.000 2.505 449 C HA 0.115 4.575 4.460 0.000 0.000 0.279 449 C C 2.798 177.767 174.990 -0.036 0.000 1.316 449 C CA -0.014 58.972 59.018 -0.053 0.000 1.720 449 C CB -0.239 27.438 27.740 -0.105 0.000 2.050 449 C HN 0.334 nan 8.230 nan 0.000 0.493 450 V N 0.903 120.755 119.914 -0.102 0.000 2.343 450 V HA -0.268 3.852 4.120 0.000 0.000 0.247 450 V C 2.461 178.537 176.094 -0.031 0.000 1.051 450 V CA 1.857 64.060 62.300 -0.162 0.000 1.036 450 V CB -0.883 30.682 31.823 -0.429 0.000 0.654 450 V HN 0.607 nan 8.190 nan 0.000 0.451 451 Q N -0.319 119.503 119.800 0.037 0.000 2.050 451 Q HA -0.192 4.148 4.340 0.000 0.000 0.202 451 Q C 2.400 178.520 176.000 0.200 0.000 0.980 451 Q CA 2.190 58.142 55.803 0.249 0.000 0.840 451 Q CB -0.423 28.483 28.738 0.279 0.000 0.898 451 Q HN 0.643 nan 8.270 nan 0.000 0.424 452 T N 0.982 115.637 114.554 0.168 0.000 2.684 452 T HA -0.223 4.127 4.350 0.000 0.000 0.267 452 T C 1.900 176.667 174.700 0.111 0.000 1.036 452 T CA 1.348 63.545 62.100 0.160 0.000 1.148 452 T CB -0.406 68.531 68.868 0.116 0.000 0.863 452 T HN 0.425 nan 8.240 nan 0.000 0.436 453 A N 1.773 124.633 122.820 0.068 0.000 1.883 453 A HA -0.176 4.144 4.320 0.000 0.000 0.217 453 A C 2.257 179.862 177.584 0.035 0.000 1.186 453 A CA 1.977 54.038 52.037 0.041 0.000 0.624 453 A CB -0.601 18.409 19.000 0.017 0.000 0.822 453 A HN 0.429 nan 8.150 nan 0.000 0.444 454 K N -1.171 119.253 120.400 0.039 0.000 2.032 454 K HA -0.227 4.093 4.320 0.000 0.000 0.209 454 K C 1.948 178.489 176.600 -0.097 0.000 1.048 454 K CA 1.723 57.987 56.287 -0.037 0.000 0.927 454 K CB -0.394 32.062 32.500 -0.072 0.000 0.712 454 K HN 0.669 nan 8.250 nan 0.000 0.441 455 H N 0.469 119.572 119.070 0.055 0.000 2.389 455 H HA -0.055 4.501 4.556 0.000 0.000 0.299 455 H C 2.314 177.646 175.328 0.007 0.000 1.081 455 H CA 1.386 57.449 56.048 0.024 0.000 1.345 455 H CB -0.163 29.616 29.762 0.029 0.000 1.393 455 H HN 0.224 nan 8.280 nan 0.000 0.520 456 I N 0.563 121.200 120.570 0.111 0.000 2.179 456 I HA -0.262 3.908 4.170 0.000 0.000 0.242 456 I C 2.458 178.591 176.117 0.028 0.000 1.088 456 I CA 0.931 62.260 61.300 0.049 0.000 1.357 456 I CB -0.239 37.778 38.000 0.029 0.000 1.051 456 I HN 0.101 nan 8.210 nan 0.000 0.409 457 L N 0.206 121.440 121.223 0.018 0.000 2.083 457 L HA -0.212 4.128 4.340 0.000 0.000 0.209 457 L C 2.506 179.379 176.870 0.004 0.000 1.083 457 L CA 1.379 56.220 54.840 0.003 0.000 0.752 457 L CB -0.532 41.522 42.059 -0.009 0.000 0.899 457 L HN 0.269 nan 8.230 nan 0.000 0.433 458 E N -0.254 119.952 120.200 0.010 0.000 2.058 458 E HA -0.227 4.123 4.350 0.000 0.000 0.194 458 E C 2.080 178.693 176.600 0.022 0.000 0.997 458 E CA 1.135 57.544 56.400 0.015 0.000 0.801 458 E CB 0.015 29.735 29.700 0.032 0.000 0.746 458 E HN 0.392 nan 8.360 nan 0.000 0.450 459 E N 0.338 120.557 120.200 0.031 0.000 2.208 459 E HA -0.125 4.225 4.350 0.000 0.000 0.193 459 E C 1.904 178.509 176.600 0.009 0.000 0.988 459 E CA 0.438 56.850 56.400 0.021 0.000 0.828 459 E CB 0.008 29.720 29.700 0.019 0.000 0.763 459 E HN 0.143 nan 8.360 nan 0.000 0.478 460 L N 0.665 121.891 121.223 0.006 0.000 2.395 460 L HA 0.017 4.358 4.340 0.000 0.000 0.218 460 L C 0.496 177.366 176.870 0.000 0.000 1.130 460 L CA 1.062 55.902 54.840 0.000 0.000 0.826 460 L CB -0.371 41.687 42.059 -0.002 0.000 0.941 460 L HN 0.039 nan 8.230 nan 0.000 0.451 461 K N -1.974 118.427 120.400 0.002 0.000 3.291 461 K HA -0.198 4.123 4.320 0.000 0.000 0.290 461 K C 0.317 176.915 176.600 -0.004 0.000 1.235 461 K CA 0.249 56.536 56.287 -0.000 0.000 0.848 461 K CB -1.566 30.935 32.500 0.001 0.000 1.295 461 K HN 0.082 nan 8.250 nan 0.000 0.497 462 L N 0.038 121.257 121.223 -0.006 0.000 2.808 462 L HA 0.127 4.467 4.340 0.000 0.000 0.246 462 L C 1.418 178.279 176.870 -0.015 0.000 1.153 462 L CA 0.649 55.483 54.840 -0.010 0.000 0.956 462 L CB 0.538 42.591 42.059 -0.009 0.000 1.270 462 L HN 0.140 nan 8.230 nan 0.000 0.528 463 E N 0.051 120.241 120.200 -0.016 0.000 2.097 463 E HA -0.218 4.133 4.350 0.000 0.000 0.196 463 E C 1.483 178.069 176.600 -0.023 0.000 1.000 463 E CA 1.377 57.763 56.400 -0.023 0.000 0.804 463 E CB -0.195 29.488 29.700 -0.030 0.000 0.740 463 E HN 0.237 nan 8.360 nan 0.000 0.454 464 K N 0.522 120.911 120.400 -0.019 0.000 2.284 464 K HA 0.083 4.403 4.320 0.000 0.000 0.198 464 K C 1.919 178.510 176.600 -0.016 0.000 1.048 464 K CA 0.551 56.828 56.287 -0.017 0.000 0.987 464 K CB 0.099 32.591 32.500 -0.013 0.000 0.800 464 K HN 0.064 nan 8.250 nan 0.000 0.486 465 K N 0.694 121.084 120.400 -0.016 0.000 2.076 465 K HA 0.084 4.404 4.320 0.000 0.000 0.204 465 K C 0.355 176.942 176.600 -0.022 0.000 1.051 465 K CA 0.485 56.764 56.287 -0.015 0.000 0.949 465 K CB 0.303 32.797 32.500 -0.010 0.000 0.726 465 K HN -0.038 nan 8.250 nan 0.000 0.443 466 L N 1.899 123.104 121.223 -0.030 0.000 2.329 466 L HA 0.357 4.697 4.340 0.000 0.000 0.279 466 L C -0.828 176.004 176.870 -0.062 0.000 1.014 466 L CA -1.065 53.746 54.840 -0.049 0.000 0.814 466 L CB 1.854 43.883 42.059 -0.051 0.000 1.257 466 L HN -0.123 nan 8.230 nan 0.000 0.424 467 K N 2.758 123.105 120.400 -0.088 0.000 2.172 467 K HA 0.491 4.811 4.320 0.000 0.000 0.276 467 K C -0.523 175.980 176.600 -0.162 0.000 1.013 467 K CA -0.195 56.035 56.287 -0.096 0.000 0.913 467 K CB 1.272 33.722 32.500 -0.084 0.000 1.055 467 K HN 0.382 nan 8.250 nan 0.000 0.461 468 I N 3.862 124.356 120.570 -0.127 0.000 2.517 468 I HA 0.052 4.222 4.170 0.000 0.000 0.285 468 I C 0.285 176.248 176.117 -0.257 0.000 1.106 468 I CA 0.110 61.306 61.300 -0.173 0.000 1.402 468 I CB 0.411 38.363 38.000 -0.081 0.000 1.399 468 I HN 0.280 nan 8.210 nan 0.000 0.535 469 R N 5.610 125.822 120.500 -0.480 0.000 2.205 469 R HA 0.389 4.729 4.340 0.000 0.000 0.342 469 R C -0.876 175.204 176.300 -0.367 0.000 1.058 469 R CA -0.585 55.101 56.100 -0.690 0.000 0.904 469 R CB 1.038 30.405 30.300 -1.556 0.000 1.089 469 R HN 0.385 nan 8.270 nan 0.000 0.471 470 V N 3.216 123.071 119.914 -0.099 0.000 2.455 470 V HA 0.077 4.197 4.120 0.000 0.000 0.273 470 V C 0.186 176.401 176.094 0.201 0.000 1.045 470 V CA -0.071 62.243 62.300 0.024 0.000 0.976 470 V CB 1.121 32.941 31.823 -0.004 0.000 0.993 470 V HN 0.629 nan 8.190 nan 0.000 0.475 471 E N 7.801 128.115 120.200 0.190 0.000 2.331 471 E HA 0.430 4.780 4.350 0.000 0.000 0.243 471 E C -2.246 174.445 176.600 0.152 0.000 0.925 471 E CA -2.304 54.258 56.400 0.270 0.000 0.760 471 E CB 1.931 31.837 29.700 0.343 0.000 1.254 471 E HN 0.283 nan 8.360 nan 0.000 0.419 472 P HA -0.017 nan 4.420 nan 0.000 0.225 472 P C 1.099 178.495 177.300 0.160 0.000 1.148 472 P CA 0.993 64.141 63.100 0.079 0.000 0.779 472 P CB 0.385 32.109 31.700 0.040 0.000 0.780 473 G N 0.525 109.399 108.800 0.124 0.000 2.498 473 G HA2 -0.177 3.783 3.960 0.000 0.000 0.219 473 G HA3 -0.177 3.783 3.960 0.000 0.000 0.219 473 G C 1.130 176.081 174.900 0.085 0.000 1.119 473 G CA 0.392 45.542 45.100 0.084 0.000 0.766 473 G HN 0.458 nan 8.290 nan 0.000 0.552 474 I N -3.386 117.270 120.570 0.144 0.000 3.927 474 I HA 0.506 4.676 4.170 0.000 0.000 0.332 474 I C 0.321 176.623 176.117 0.309 0.000 1.485 474 I CA -1.155 60.245 61.300 0.168 0.000 1.131 474 I CB 0.034 38.106 38.000 0.119 0.000 1.092 474 I HN -0.125 nan 8.210 nan 0.000 0.410 475 F N 3.125 123.173 119.950 0.163 0.000 2.535 475 F HA 0.255 4.782 4.527 0.000 0.000 0.332 475 F C 1.164 177.028 175.800 0.108 0.000 1.208 475 F CA -0.080 58.021 58.000 0.168 0.000 1.330 475 F CB 0.516 39.574 39.000 0.098 0.000 1.167 475 F HN 0.174 nan 8.300 nan 0.000 0.597 476 E N 3.126 122.405 120.200 -1.536 0.000 2.459 476 E HA -0.091 4.259 4.350 0.000 0.000 0.264 476 E C -1.175 175.195 176.600 -0.384 0.000 1.055 476 E CA -0.106 55.611 56.400 -1.138 0.000 0.957 476 E CB 0.136 28.939 29.700 -1.496 0.000 0.952 476 E HN 0.499 nan 8.360 nan 0.000 0.448 477 W N 5.619 126.593 121.300 -0.543 0.000 2.417 477 W HA -0.031 4.630 4.660 0.000 0.000 0.332 477 W C 0.698 177.013 176.519 -0.340 0.000 1.413 477 W CA -0.260 56.640 57.345 -0.741 0.000 1.299 477 W CB -0.111 28.454 29.460 -1.492 0.000 1.304 477 W HN 0.774 nan 8.180 nan 0.000 0.565 478 M N 5.277 124.963 119.600 0.144 0.000 2.346 478 M HA -0.208 4.272 4.480 0.000 0.000 0.263 478 M C 2.320 178.494 176.300 -0.210 0.000 1.064 478 M CA 1.775 57.122 55.300 0.078 0.000 1.083 478 M CB -0.434 32.289 32.600 0.206 0.000 1.399 478 M HN 0.604 nan 8.290 nan 0.000 0.435 479 K N -1.129 118.814 120.400 -0.761 0.000 2.103 479 K HA -0.199 4.121 4.320 0.000 0.000 0.207 479 K C 0.888 177.221 176.600 -0.445 0.000 1.048 479 K CA 1.375 57.164 56.287 -0.830 0.000 0.930 479 K CB -0.148 31.380 32.500 -1.621 0.000 0.716 479 K HN 0.408 nan 8.250 nan 0.000 0.444 480 W N 2.019 122.987 121.300 -0.552 0.000 3.345 480 W HA 0.222 4.882 4.660 0.000 0.000 0.282 480 W C 0.016 176.447 176.519 -0.146 0.000 1.302 480 W CA -0.316 56.847 57.345 -0.302 0.000 1.724 480 W CB -0.125 29.185 29.460 -0.249 0.000 1.104 480 W HN 0.016 nan 8.180 nan 0.000 0.694 481 E N -1.157 119.097 120.200 0.090 0.000 2.355 481 E HA 0.483 4.833 4.350 0.000 0.000 0.261 481 E C 0.948 177.615 176.600 0.111 0.000 0.943 481 E CA -0.249 56.242 56.400 0.152 0.000 0.806 481 E CB 1.308 31.190 29.700 0.304 0.000 1.286 481 E HN -0.203 nan 8.360 nan 0.000 0.424 482 A N 1.604 124.496 122.820 0.119 0.000 1.885 482 A HA -0.196 4.124 4.320 0.000 0.000 0.215 482 A C 0.708 178.312 177.584 0.033 0.000 1.255 482 A CA 2.897 54.972 52.037 0.064 0.000 0.692 482 A CB -1.115 17.911 19.000 0.044 0.000 0.842 482 A HN 1.283 nan 8.150 nan 0.000 0.465 483 S N -2.959 112.750 115.700 0.015 0.000 3.795 483 S HA -0.259 4.211 4.470 0.000 0.000 0.639 483 S C 0.611 175.206 174.600 -0.008 0.000 2.014 483 S CA 1.193 59.393 58.200 0.001 0.000 2.183 483 S CB -1.504 61.703 63.200 0.011 0.000 0.328 483 S HN 1.152 nan 8.310 nan 0.000 1.794 484 K N -0.019 120.376 120.400 -0.009 0.000 3.328 484 K HA -0.355 3.965 4.320 0.000 0.000 0.192 484 K C 1.166 177.758 176.600 -0.014 0.000 0.851 484 K CA 2.396 58.677 56.287 -0.010 0.000 0.751 484 K CB -1.472 31.026 32.500 -0.004 0.000 1.790 484 K HN 1.489 nan 8.250 nan 0.000 0.575 485 A N 2.486 125.300 122.820 -0.010 0.000 2.805 485 A HA 0.179 4.499 4.320 0.000 0.000 0.301 485 A C -0.230 177.337 177.584 -0.029 0.000 1.557 485 A CA -0.041 51.989 52.037 -0.012 0.000 1.254 485 A CB -0.208 18.793 19.000 0.002 0.000 1.114 485 A HN 0.220 nan 8.150 nan 0.000 0.553 486 T N 2.738 117.265 114.554 -0.045 0.000 2.709 486 T HA 0.076 4.427 4.350 0.000 0.000 0.269 486 T C 0.237 174.867 174.700 -0.116 0.000 1.008 486 T CA 0.551 62.605 62.100 -0.077 0.000 1.194 486 T CB -0.442 68.379 68.868 -0.078 0.000 0.986 486 T HN 0.554 nan 8.240 nan 0.000 0.508 487 L N 5.072 126.197 121.223 -0.163 0.000 2.331 487 L HA 0.486 4.826 4.340 0.000 0.000 0.278 487 L C -0.002 176.593 176.870 -0.458 0.000 1.106 487 L CA 0.440 55.117 54.840 -0.273 0.000 0.824 487 L CB 0.807 42.706 42.059 -0.267 0.000 1.142 487 L HN 0.611 nan 8.230 nan 0.000 0.443 488 T N 4.942 119.205 114.554 -0.486 0.000 2.921 488 T HA 0.570 4.920 4.350 0.000 0.000 0.297 488 T C -0.733 173.666 174.700 -0.501 0.000 1.013 488 T CA -0.199 61.605 62.100 -0.494 0.000 0.990 488 T CB 0.763 69.480 68.868 -0.252 0.000 1.023 488 T HN 0.272 nan 8.240 nan 0.000 0.447 489 F N 1.083 120.953 119.950 -0.133 0.000 2.450 489 F HA 0.627 5.154 4.527 0.000 0.000 0.328 489 F C 0.324 176.050 175.800 -0.123 0.000 1.068 489 F CA -1.745 56.176 58.000 -0.132 0.000 1.007 489 F CB 0.330 39.244 39.000 -0.143 0.000 1.251 489 F HN 0.279 nan 8.300 nan 0.000 0.492 490 L N 1.286 122.557 121.223 0.080 0.000 2.525 490 L HA 0.128 4.469 4.340 0.000 0.000 0.278 490 L C 0.915 177.802 176.870 0.028 0.000 1.218 490 L CA 0.214 55.057 54.840 0.006 0.000 0.878 490 L CB -0.052 41.989 42.059 -0.030 0.000 1.127 490 L HN 0.824 nan 8.230 nan 0.000 0.492 491 T N 0.191 114.756 114.554 0.017 0.000 2.813 491 T HA 0.183 4.533 4.350 0.000 0.000 0.297 491 T C 1.361 176.071 174.700 0.017 0.000 1.036 491 T CA -0.736 61.378 62.100 0.022 0.000 1.044 491 T CB 0.538 69.416 68.868 0.017 0.000 0.993 491 T HN 0.340 nan 8.240 nan 0.000 0.535 492 L N 1.392 122.627 121.223 0.020 0.000 2.081 492 L HA -0.096 4.245 4.340 0.000 0.000 0.212 492 L C 2.912 179.805 176.870 0.038 0.000 1.080 492 L CA 1.747 56.601 54.840 0.024 0.000 0.754 492 L CB -1.042 41.035 42.059 0.031 0.000 0.893 492 L HN 0.809 nan 8.230 nan 0.000 0.433 493 E N -0.069 120.152 120.200 0.035 0.000 2.072 493 E HA -0.236 4.114 4.350 0.000 0.000 0.191 493 E C 1.952 178.584 176.600 0.053 0.000 0.985 493 E CA 1.301 57.725 56.400 0.041 0.000 0.801 493 E CB -0.521 29.198 29.700 0.031 0.000 0.750 493 E HN 0.584 nan 8.360 nan 0.000 0.452 494 E N 0.948 121.177 120.200 0.049 0.000 2.077 494 E HA -0.077 4.273 4.350 0.000 0.000 0.193 494 E C 2.389 179.056 176.600 0.112 0.000 0.989 494 E CA 0.752 57.192 56.400 0.066 0.000 0.800 494 E CB -0.146 29.579 29.700 0.042 0.000 0.746 494 E HN 0.175 nan 8.360 nan 0.000 0.452 495 L N 0.914 122.193 121.223 0.094 0.000 2.017 495 L HA -0.220 4.120 4.340 0.000 0.000 0.208 495 L C 2.476 179.512 176.870 0.277 0.000 1.073 495 L CA 1.024 55.966 54.840 0.170 0.000 0.745 495 L CB -0.382 41.669 42.059 -0.013 0.000 0.894 495 L HN 0.020 nan 8.230 nan 0.000 0.432 496 K N 0.384 120.874 120.400 0.151 0.000 2.063 496 K HA -0.204 4.117 4.320 0.000 0.000 0.208 496 K C 1.942 178.598 176.600 0.094 0.000 1.048 496 K CA 1.545 57.900 56.287 0.113 0.000 0.928 496 K CB -0.288 32.253 32.500 0.068 0.000 0.713 496 K HN 0.454 nan 8.250 nan 0.000 0.442 497 E N 0.136 120.391 120.200 0.092 0.000 2.153 497 E HA -0.134 4.216 4.350 0.000 0.000 0.194 497 E C 1.413 178.060 176.600 0.078 0.000 0.988 497 E CA 1.021 57.465 56.400 0.074 0.000 0.811 497 E CB -0.038 29.706 29.700 0.072 0.000 0.746 497 E HN 0.257 nan 8.360 nan 0.000 0.466 498 A N 1.213 124.116 122.820 0.139 0.000 2.302 498 A HA 0.035 4.355 4.320 0.000 0.000 0.219 498 A C 0.675 178.200 177.584 -0.099 0.000 1.243 498 A CA 0.351 52.456 52.037 0.114 0.000 0.856 498 A CB -0.302 18.896 19.000 0.329 0.000 0.893 498 A HN 0.324 nan 8.150 nan 0.000 0.491 499 N N -2.088 116.575 118.700 -0.061 0.000 2.818 499 N HA -0.182 4.558 4.740 0.000 0.000 0.250 499 N C -1.072 174.265 175.510 -0.289 0.000 1.108 499 N CA 0.580 53.535 53.050 -0.159 0.000 0.745 499 N CB -2.481 35.895 38.487 -0.186 0.000 1.104 499 N HN 0.329 nan 8.380 nan 0.000 0.557 500 F N 0.763 120.699 119.950 -0.023 0.000 2.404 500 F HA 0.314 4.841 4.527 0.000 0.000 0.358 500 F C 1.345 177.124 175.800 -0.035 0.000 1.120 500 F CA -0.898 57.078 58.000 -0.040 0.000 1.144 500 F CB 0.793 39.773 39.000 -0.034 0.000 1.133 500 F HN 0.050 nan 8.300 nan 0.000 0.495 501 N N 4.038 122.794 118.700 0.094 0.000 3.103 501 N HA 0.077 4.817 4.740 0.000 0.000 0.305 501 N C -0.718 174.815 175.510 0.037 0.000 1.232 501 N CA -0.235 52.842 53.050 0.044 0.000 1.190 501 N CB -0.278 38.211 38.487 0.003 0.000 1.461 501 N HN 0.349 nan 8.380 nan 0.000 0.538 502 V N -0.687 119.260 119.914 0.055 0.000 2.834 502 V HA 0.290 4.410 4.120 0.000 0.000 0.301 502 V C 0.633 176.726 176.094 -0.001 0.000 1.066 502 V CA -1.033 61.275 62.300 0.014 0.000 1.052 502 V CB 1.178 33.013 31.823 0.019 0.000 1.021 502 V HN 0.260 nan 8.190 nan 0.000 0.480 503 D N 2.536 122.919 120.400 -0.028 0.000 2.352 503 D HA 0.224 4.864 4.640 0.000 0.000 0.245 503 D C 0.859 177.190 176.300 0.052 0.000 1.224 503 D CA 0.129 54.127 54.000 -0.003 0.000 0.879 503 D CB 1.034 41.808 40.800 -0.043 0.000 1.057 503 D HN 0.652 nan 8.370 nan 0.000 0.491 504 L N 2.595 123.844 121.223 0.044 0.000 2.376 504 L HA -0.048 4.292 4.340 0.000 0.000 0.219 504 L C 1.085 177.989 176.870 0.056 0.000 1.133 504 L CA 0.694 55.563 54.840 0.048 0.000 0.816 504 L CB 0.107 42.186 42.059 0.034 0.000 0.933 504 L HN 0.246 nan 8.230 nan 0.000 0.449 505 D N -1.900 118.540 120.400 0.066 0.000 2.349 505 D HA -0.025 4.615 4.640 0.000 0.000 0.214 505 D C 0.078 176.436 176.300 0.097 0.000 1.063 505 D CA -0.020 54.018 54.000 0.063 0.000 0.847 505 D CB 0.198 41.028 40.800 0.049 0.000 0.933 505 D HN 0.080 nan 8.370 nan 0.000 0.513 506 Y N 3.020 123.317 120.300 -0.005 0.000 2.442 506 Y HA 0.114 4.664 4.550 0.000 0.000 0.330 506 Y C 0.263 176.174 175.900 0.019 0.000 1.129 506 Y CA -0.884 57.219 58.100 0.005 0.000 1.365 506 Y CB 0.415 38.866 38.460 -0.014 0.000 1.233 506 Y HN -0.115 nan 8.280 nan 0.000 0.529 507 R N 8.089 128.262 120.500 -0.546 0.000 2.215 507 R HA 0.394 4.734 4.340 0.000 0.000 0.337 507 R C -3.037 172.805 176.300 -0.765 0.000 1.010 507 R CA -1.892 53.923 56.100 -0.475 0.000 0.871 507 R CB 0.375 30.531 30.300 -0.241 0.000 1.134 507 R HN 0.443 nan 8.270 nan 0.000 0.477 508 P HA -0.003 nan 4.420 nan 0.000 0.268 508 P C 0.459 177.658 177.300 -0.169 0.000 1.208 508 P CA 0.024 62.934 63.100 -0.317 0.000 0.777 508 P CB 0.815 32.499 31.700 -0.027 0.000 0.875 509 A N 2.602 125.391 122.820 -0.052 0.000 1.930 509 A HA -0.072 4.248 4.320 0.000 0.000 0.217 509 A C 1.046 178.616 177.584 -0.024 0.000 1.175 509 A CA 1.274 53.292 52.037 -0.032 0.000 0.627 509 A CB -0.656 18.342 19.000 -0.005 0.000 0.815 509 A HN 0.504 nan 8.150 nan 0.000 0.443 510 L N 0.388 121.614 121.223 0.004 0.000 2.377 510 L HA 0.489 4.829 4.340 0.000 0.000 0.270 510 L C -2.838 174.046 176.870 0.023 0.000 0.991 510 L CA -2.348 52.500 54.840 0.013 0.000 0.851 510 L CB 1.842 43.920 42.059 0.031 0.000 1.218 510 L HN -0.129 nan 8.230 nan 0.000 0.420 511 P HA 0.089 nan 4.420 nan 0.000 0.267 511 P C 0.161 177.485 177.300 0.039 0.000 1.200 511 P CA -0.138 62.970 63.100 0.014 0.000 0.772 511 P CB 0.448 32.148 31.700 0.000 0.000 0.855 512 R N 2.058 122.589 120.500 0.053 0.000 2.127 512 R HA -0.172 4.168 4.340 0.000 0.000 0.238 512 R C 1.468 177.811 176.300 0.071 0.000 1.134 512 R CA 2.217 58.373 56.100 0.092 0.000 0.975 512 R CB -1.790 28.596 30.300 0.144 0.000 0.865 512 R HN 0.578 nan 8.270 nan 0.000 0.447 513 C N -0.460 118.863 119.300 0.038 0.000 2.522 513 C HA 0.295 4.755 4.460 0.000 0.000 0.271 513 C C 2.031 177.035 174.990 0.023 0.000 1.425 513 C CA -0.102 58.926 59.018 0.018 0.000 1.751 513 C CB -0.546 27.198 27.740 0.006 0.000 1.775 513 C HN 0.420 nan 8.230 nan 0.000 0.557 514 S N 0.647 116.366 115.700 0.033 0.000 2.558 514 S HA 0.257 4.727 4.470 0.000 0.000 0.217 514 S C 0.580 175.213 174.600 0.054 0.000 0.975 514 S CA -0.049 58.171 58.200 0.033 0.000 0.912 514 S CB -0.309 62.905 63.200 0.023 0.000 0.776 514 S HN 0.662 nan 8.310 nan 0.000 0.526 515 L N 2.815 124.084 121.223 0.076 0.000 2.485 515 L HA 0.190 4.530 4.340 0.000 0.000 0.279 515 L C -0.018 176.908 176.870 0.094 0.000 1.124 515 L CA 0.183 55.093 54.840 0.117 0.000 0.888 515 L CB -0.016 42.136 42.059 0.156 0.000 1.217 515 L HN 0.178 nan 8.230 nan 0.000 0.464 516 M N 5.883 125.542 119.600 0.098 0.000 2.162 516 M HA 0.166 4.646 4.480 0.000 0.000 0.356 516 M C -1.326 175.027 176.300 0.090 0.000 1.303 516 M CA -1.626 53.719 55.300 0.076 0.000 1.116 516 M CB 1.108 33.749 32.600 0.068 0.000 1.632 516 M HN 0.226 nan 8.290 nan 0.000 0.469 517 P HA -0.107 nan 4.420 nan 0.000 0.216 517 P C 0.557 177.885 177.300 0.046 0.000 1.150 517 P CA 1.048 64.179 63.100 0.051 0.000 0.837 517 P CB 0.111 31.826 31.700 0.025 0.000 0.786 518 A N -0.297 122.553 122.820 0.050 0.000 2.346 518 A HA 0.009 4.329 4.320 0.000 0.000 0.242 518 A C 0.712 178.352 177.584 0.092 0.000 1.323 518 A CA -0.202 51.867 52.037 0.053 0.000 0.940 518 A CB -1.372 17.653 19.000 0.042 0.000 0.943 518 A HN 0.141 nan 8.150 nan 0.000 0.501 519 E N 1.663 121.942 120.200 0.132 0.000 2.406 519 E HA 0.169 4.519 4.350 0.000 0.000 0.258 519 E C 0.506 177.320 176.600 0.356 0.000 1.043 519 E CA 0.082 56.612 56.400 0.217 0.000 0.929 519 E CB 0.404 30.276 29.700 0.287 0.000 0.969 519 E HN 0.580 nan 8.360 nan 0.000 0.462 520 S N 3.750 119.611 115.700 0.269 0.000 2.645 520 S HA 0.010 4.480 4.470 0.000 0.000 0.266 520 S C 0.922 175.646 174.600 0.206 0.000 1.258 520 S CA -0.601 57.785 58.200 0.311 0.000 0.990 520 S CB 0.727 64.024 63.200 0.161 0.000 0.967 520 S HN 0.693 nan 8.310 nan 0.000 0.556 521 Y N 1.428 121.715 120.300 -0.022 0.000 2.081 521 Y HA -0.222 4.328 4.550 0.000 0.000 0.280 521 Y C 1.715 177.347 175.900 -0.446 0.000 1.163 521 Y CA 2.651 60.342 58.100 -0.681 0.000 1.135 521 Y CB -0.778 37.346 38.460 -0.560 0.000 0.970 521 Y HN 0.754 nan 8.280 nan 0.000 0.498 522 D N -0.081 120.177 120.400 -0.237 0.000 2.104 522 D HA -0.223 4.417 4.640 0.000 0.000 0.194 522 D C 2.170 178.293 176.300 -0.295 0.000 0.994 522 D CA 1.940 55.780 54.000 -0.266 0.000 0.830 522 D CB -0.504 40.248 40.800 -0.080 0.000 0.959 522 D HN 0.554 nan 8.370 nan 0.000 0.452 523 Q N -1.000 118.694 119.800 -0.177 0.000 2.124 523 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 523 Q C 2.070 177.942 176.000 -0.213 0.000 0.977 523 Q CA 1.143 56.865 55.803 -0.136 0.000 0.850 523 Q CB -0.222 28.501 28.738 -0.025 0.000 0.901 523 Q HN 0.456 nan 8.270 nan 0.000 0.429 524 Y N 1.045 121.087 120.300 -0.429 0.000 2.133 524 Y HA -0.228 4.322 4.550 0.000 0.000 0.287 524 Y C 2.108 177.674 175.900 -0.556 0.000 1.134 524 Y CA 1.552 59.342 58.100 -0.516 0.000 1.133 524 Y CB -0.429 37.464 38.460 -0.946 0.000 0.987 524 Y HN -0.003 nan 8.280 nan 0.000 0.502 525 V N -0.885 118.435 119.914 -0.990 0.000 2.490 525 V HA -0.188 3.932 4.120 0.000 0.000 0.250 525 V C 2.127 177.858 176.094 -0.606 0.000 1.061 525 V CA 2.136 63.881 62.300 -0.925 0.000 1.064 525 V CB -1.046 30.242 31.823 -0.891 0.000 0.670 525 V HN 0.410 nan 8.190 nan 0.000 0.461 526 E N 2.357 122.277 120.200 -0.465 0.000 2.047 526 E HA -0.221 4.129 4.350 0.000 0.000 0.191 526 E C 2.230 178.660 176.600 -0.282 0.000 0.987 526 E CA 2.076 58.291 56.400 -0.309 0.000 0.799 526 E CB -0.375 29.190 29.700 -0.225 0.000 0.752 526 E HN 0.812 nan 8.360 nan 0.000 0.449 527 R N -0.417 119.907 120.500 -0.294 0.000 2.115 527 R HA -0.003 4.337 4.340 0.000 0.000 0.230 527 R C 2.403 178.549 176.300 -0.257 0.000 1.111 527 R CA 1.487 57.455 56.100 -0.220 0.000 0.976 527 R CB -1.346 28.870 30.300 -0.140 0.000 0.870 527 R HN 0.176 nan 8.270 nan 0.000 0.445 528 C N 0.847 119.899 119.300 -0.413 0.000 2.432 528 C HA 0.083 4.543 4.460 0.000 0.000 0.277 528 C C 3.100 177.923 174.990 -0.279 0.000 1.249 528 C CA 0.949 59.745 59.018 -0.371 0.000 1.725 528 C CB -1.148 26.267 27.740 -0.542 0.000 2.028 528 C HN 0.748 nan 8.230 nan 0.000 0.477 529 A N 0.394 123.039 122.820 -0.292 0.000 1.877 529 A HA -0.108 4.212 4.320 0.000 0.000 0.216 529 A C 2.289 179.763 177.584 -0.183 0.000 1.186 529 A CA 2.238 54.138 52.037 -0.229 0.000 0.620 529 A CB -0.814 18.053 19.000 -0.221 0.000 0.822 529 A HN 0.368 nan 8.150 nan 0.000 0.443 530 V N 0.098 119.912 119.914 -0.168 0.000 2.287 530 V HA -0.263 3.857 4.120 0.000 0.000 0.248 530 V C 2.817 178.841 176.094 -0.116 0.000 1.053 530 V CA 2.458 64.683 62.300 -0.125 0.000 1.027 530 V CB -1.004 30.755 31.823 -0.107 0.000 0.646 530 V HN 0.577 nan 8.190 nan 0.000 0.447 531 S N -0.488 115.139 115.700 -0.123 0.000 2.356 531 S HA -0.208 4.262 4.470 0.000 0.000 0.223 531 S C 2.008 176.520 174.600 -0.146 0.000 1.032 531 S CA 1.662 59.800 58.200 -0.103 0.000 1.005 531 S CB -0.387 62.766 63.200 -0.079 0.000 0.867 531 S HN 0.363 nan 8.310 nan 0.000 0.449 532 M N 1.352 120.841 119.600 -0.185 0.000 2.108 532 M HA -0.050 4.430 4.480 0.000 0.000 0.261 532 M C 2.448 178.621 176.300 -0.213 0.000 1.066 532 M CA 1.511 56.670 55.300 -0.234 0.000 1.107 532 M CB -2.202 30.244 32.600 -0.256 0.000 1.356 532 M HN 0.444 nan 8.290 nan 0.000 0.406 533 G N -0.457 108.244 108.800 -0.164 0.000 2.459 533 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 533 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 533 G C 1.441 176.290 174.900 -0.085 0.000 1.183 533 G CA 1.184 46.215 45.100 -0.116 0.000 0.776 533 G HN 0.592 nan 8.290 nan 0.000 0.552 534 Q N -0.090 119.664 119.800 -0.078 0.000 2.084 534 Q HA -0.062 4.279 4.340 0.000 0.000 0.202 534 Q C 2.554 178.530 176.000 -0.040 0.000 0.978 534 Q CA 1.258 57.038 55.803 -0.038 0.000 0.844 534 Q CB -0.254 28.472 28.738 -0.020 0.000 0.898 534 Q HN 0.565 nan 8.270 nan 0.000 0.426 535 I N 1.258 121.738 120.570 -0.150 0.000 2.208 535 I HA -0.288 3.882 4.170 0.000 0.000 0.245 535 I C 2.321 178.329 176.117 -0.183 0.000 1.097 535 I CA 1.334 62.435 61.300 -0.331 0.000 1.363 535 I CB -0.384 37.187 38.000 -0.715 0.000 1.051 535 I HN 0.442 nan 8.210 nan 0.000 0.413 536 I N -1.753 118.741 120.570 -0.128 0.000 3.176 536 I HA -0.086 4.085 4.170 0.000 0.000 0.275 536 I C 1.397 177.552 176.117 0.064 0.000 1.298 536 I CA 1.210 62.506 61.300 -0.007 0.000 1.445 536 I CB -0.443 37.564 38.000 0.013 0.000 1.075 536 I HN 0.187 nan 8.210 nan 0.000 0.482 537 N N 0.807 119.532 118.700 0.042 0.000 2.282 537 N HA 0.033 4.773 4.740 0.000 0.000 0.185 537 N C 1.528 177.092 175.510 0.089 0.000 1.099 537 N CA 0.739 53.826 53.050 0.062 0.000 0.878 537 N CB 0.129 38.641 38.487 0.041 0.000 0.993 537 N HN 0.338 nan 8.380 nan 0.000 0.481 538 T N 0.510 115.138 114.554 0.125 0.000 2.569 538 T HA -0.072 4.278 4.350 0.000 0.000 0.263 538 T C 0.890 175.690 174.700 0.166 0.000 1.074 538 T CA 0.976 63.193 62.100 0.194 0.000 1.176 538 T CB -0.109 68.978 68.868 0.364 0.000 0.863 538 T HN 0.245 nan 8.240 nan 0.000 0.410 539 C N 2.783 122.189 119.300 0.176 0.000 2.647 539 C HA 0.386 4.846 4.460 0.000 0.000 0.273 539 C C -2.372 172.690 174.990 0.120 0.000 1.088 539 C CA -1.622 57.476 59.018 0.133 0.000 1.529 539 C CB 0.204 28.021 27.740 0.129 0.000 1.810 539 C HN 0.402 nan 8.230 nan 0.000 0.422 540 P HA 0.045 nan 4.420 nan 0.000 0.232 540 P C 0.141 177.481 177.300 0.068 0.000 1.738 540 P CA 0.477 63.630 63.100 0.088 0.000 0.948 540 P CB -0.274 31.469 31.700 0.071 0.000 1.943 541 Q N 1.391 121.235 119.800 0.074 0.000 2.300 541 Q HA 0.012 4.352 4.340 0.000 0.000 0.262 541 Q C 0.124 176.154 176.000 0.049 0.000 1.109 541 Q CA 0.224 56.061 55.803 0.056 0.000 0.905 541 Q CB 0.452 29.226 28.738 0.059 0.000 1.280 541 Q HN 0.318 nan 8.270 nan 0.000 0.426 542 D N 3.252 123.669 120.400 0.028 0.000 2.494 542 D HA 0.014 4.654 4.640 0.000 0.000 0.249 542 D C 0.732 177.033 176.300 0.001 0.000 1.223 542 D CA 0.639 54.643 54.000 0.007 0.000 0.865 542 D CB 0.318 41.113 40.800 -0.009 0.000 0.974 542 D HN 0.558 nan 8.370 nan 0.000 0.491 543 M N -1.137 118.476 119.600 0.021 0.000 2.086 543 M HA 0.153 4.633 4.480 0.000 0.000 0.301 543 M C 1.139 177.469 176.300 0.050 0.000 1.034 543 M CA 0.030 55.344 55.300 0.024 0.000 1.122 543 M CB 1.469 34.082 32.600 0.021 0.000 1.969 543 M HN -0.074 nan 8.290 nan 0.000 0.670 544 G N 0.825 109.666 108.800 0.068 0.000 2.522 544 G HA2 0.672 4.632 3.960 0.000 0.000 0.304 544 G HA3 0.672 4.632 3.960 0.000 0.000 0.304 544 G C -0.730 174.251 174.900 0.136 0.000 1.210 544 G CA -0.569 44.585 45.100 0.090 0.000 0.960 544 G HN 0.120 nan 8.290 nan 0.000 0.497 545 I N 0.160 120.816 120.570 0.143 0.000 2.359 545 I HA 0.256 4.426 4.170 0.000 0.000 0.294 545 I C -0.029 176.188 176.117 0.166 0.000 0.987 545 I CA -0.322 61.094 61.300 0.194 0.000 1.225 545 I CB 2.028 40.131 38.000 0.171 0.000 1.366 545 I HN 0.213 nan 8.210 nan 0.000 0.466 546 T N 6.992 121.668 114.554 0.203 0.000 2.758 546 T HA 0.415 4.765 4.350 0.000 0.000 0.285 546 T C -0.236 174.573 174.700 0.181 0.000 0.981 546 T CA -0.505 61.717 62.100 0.202 0.000 0.965 546 T CB 0.806 69.811 68.868 0.229 0.000 0.927 546 T HN 0.083 nan 8.240 nan 0.000 0.448 547 L N 4.501 125.819 121.223 0.158 0.000 2.331 547 L HA 0.401 4.741 4.340 0.000 0.000 0.278 547 L C -0.030 176.936 176.870 0.160 0.000 1.106 547 L CA -0.247 54.666 54.840 0.122 0.000 0.824 547 L CB 0.479 42.581 42.059 0.072 0.000 1.142 547 L HN 0.541 nan 8.230 nan 0.000 0.443 548 I N 5.063 125.699 120.570 0.111 0.000 2.464 548 I HA 0.238 4.408 4.170 0.000 0.000 0.277 548 I C -0.355 175.806 176.117 0.074 0.000 1.040 548 I CA -0.415 60.944 61.300 0.098 0.000 1.153 548 I CB 1.285 39.308 38.000 0.039 0.000 1.274 548 I HN 0.091 nan 8.210 nan 0.000 0.469 549 V N 5.519 125.478 119.914 0.074 0.000 2.333 549 V HA 0.585 4.705 4.120 0.000 0.000 0.274 549 V C 0.461 176.567 176.094 0.020 0.000 1.028 549 V CA 0.165 62.488 62.300 0.040 0.000 0.851 549 V CB 1.215 33.057 31.823 0.032 0.000 1.000 549 V HN 0.900 nan 8.190 nan 0.000 0.456 550 S N 3.373 119.070 115.700 -0.005 0.000 3.576 550 S HA 0.550 5.020 4.470 0.000 0.000 0.321 550 S C -1.029 173.494 174.600 -0.129 0.000 1.174 550 S CA -0.571 57.603 58.200 -0.043 0.000 1.102 550 S CB 1.242 64.518 63.200 0.126 0.000 1.467 550 S HN 0.746 nan 8.310 nan 0.000 0.701 551 H N 0.303 119.461 119.070 0.147 0.000 2.737 551 H HA 0.479 5.035 4.556 0.000 0.000 0.358 551 H C 1.014 176.391 175.328 0.082 0.000 1.187 551 H CA -0.404 55.734 56.048 0.149 0.000 1.221 551 H CB 1.404 31.261 29.762 0.158 0.000 1.799 551 H HN 0.506 nan 8.280 nan 0.000 0.568 552 S N 0.698 116.496 115.700 0.163 0.000 2.365 552 S HA -0.230 4.240 4.470 0.000 0.000 0.225 552 S C 2.240 176.937 174.600 0.160 0.000 1.039 552 S CA 1.968 60.219 58.200 0.085 0.000 1.033 552 S CB -0.330 62.883 63.200 0.021 0.000 0.887 552 S HN 0.747 nan 8.310 nan 0.000 0.447 553 S N 2.460 118.333 115.700 0.289 0.000 2.387 553 S HA -0.147 4.323 4.470 0.000 0.000 0.230 553 S C 1.988 176.862 174.600 0.458 0.000 1.035 553 S CA 1.094 59.556 58.200 0.438 0.000 1.014 553 S CB -0.714 62.854 63.200 0.613 0.000 0.836 553 S HN 0.571 nan 8.310 nan 0.000 0.466 554 A N 1.405 124.430 122.820 0.342 0.000 2.015 554 A HA 0.189 4.509 4.320 0.000 0.000 0.219 554 A C 2.135 179.811 177.584 0.154 0.000 1.163 554 A CA 1.112 53.292 52.037 0.238 0.000 0.646 554 A CB -0.731 18.392 19.000 0.205 0.000 0.806 554 A HN 0.452 nan 8.150 nan 0.000 0.448 555 L N -0.263 121.043 121.223 0.139 0.000 2.127 555 L HA -0.199 4.141 4.340 0.000 0.000 0.211 555 L C 2.074 179.005 176.870 0.102 0.000 1.089 555 L CA 2.290 57.186 54.840 0.094 0.000 0.757 555 L CB -0.462 41.637 42.059 0.067 0.000 0.899 555 L HN 0.509 nan 8.230 nan 0.000 0.434 556 D N -1.725 118.774 120.400 0.166 0.000 2.202 556 D HA -0.098 4.542 4.640 0.000 0.000 0.214 556 D C 2.270 178.663 176.300 0.155 0.000 0.967 556 D CA 1.054 55.171 54.000 0.194 0.000 0.871 556 D CB 0.089 41.086 40.800 0.327 0.000 1.020 556 D HN 0.246 nan 8.370 nan 0.000 0.474 557 S N -1.111 114.709 115.700 0.201 0.000 2.447 557 S HA -0.101 4.369 4.470 0.000 0.000 0.233 557 S C 1.917 176.453 174.600 -0.107 0.000 1.006 557 S CA 0.637 58.832 58.200 -0.008 0.000 0.957 557 S CB -0.521 62.637 63.200 -0.071 0.000 0.773 557 S HN 0.382 nan 8.310 nan 0.000 0.507 558 C N 1.899 121.171 119.300 -0.048 0.000 2.906 558 C HA 0.338 4.798 4.460 0.000 0.000 0.274 558 C C 2.684 177.596 174.990 -0.130 0.000 1.257 558 C CA 0.361 59.316 59.018 -0.104 0.000 1.695 558 C CB -0.961 26.741 27.740 -0.063 0.000 1.958 558 C HN 0.885 nan 8.230 nan 0.000 0.619 559 T N -1.955 112.547 114.554 -0.086 0.000 3.056 559 T HA 0.060 4.410 4.350 0.000 0.000 0.241 559 T C 1.882 176.518 174.700 -0.106 0.000 1.006 559 T CA 0.099 62.137 62.100 -0.104 0.000 1.115 559 T CB -0.269 68.577 68.868 -0.035 0.000 0.939 559 T HN 0.333 nan 8.240 nan 0.000 0.462 560 R N 2.038 122.499 120.500 -0.064 0.000 2.113 560 R HA -0.049 4.291 4.340 0.000 0.000 0.244 560 R C -0.358 175.885 176.300 -0.094 0.000 1.142 560 R CA 2.204 58.271 56.100 -0.056 0.000 0.953 560 R CB -1.587 28.695 30.300 -0.030 0.000 0.860 560 R HN 0.450 nan 8.270 nan 0.000 0.438 561 P HA -0.156 nan 4.420 nan 0.000 0.215 561 P C 1.278 178.471 177.300 -0.178 0.000 1.153 561 P CA 1.166 64.173 63.100 -0.156 0.000 0.853 561 P CB -0.053 31.533 31.700 -0.190 0.000 0.788 562 L N -0.772 120.290 121.223 -0.269 0.000 2.079 562 L HA -0.110 4.230 4.340 0.000 0.000 0.210 562 L C 2.499 179.261 176.870 -0.179 0.000 1.081 562 L CA 1.637 56.221 54.840 -0.428 0.000 0.752 562 L CB -1.745 39.878 42.059 -0.727 0.000 0.896 562 L HN -0.070 nan 8.230 nan 0.000 0.433 563 L N -0.901 120.271 121.223 -0.086 0.000 2.599 563 L HA 0.158 4.498 4.340 0.000 0.000 0.230 563 L C 1.468 178.347 176.870 0.016 0.000 1.141 563 L CA 0.500 55.349 54.840 0.016 0.000 0.877 563 L CB -0.808 41.258 42.059 0.010 0.000 1.009 563 L HN 0.492 nan 8.230 nan 0.000 0.447 564 G N 0.630 109.423 108.800 -0.012 0.000 2.168 564 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 564 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 564 G C 0.140 175.031 174.900 -0.016 0.000 0.997 564 G CA 0.125 45.219 45.100 -0.009 0.000 0.708 564 G HN 0.284 nan 8.290 nan 0.000 0.520 565 L N 1.133 122.341 121.223 -0.024 0.000 2.360 565 L HA 0.574 4.915 4.340 0.000 0.000 0.271 565 L C -1.169 175.681 176.870 -0.034 0.000 1.057 565 L CA -2.325 52.504 54.840 -0.018 0.000 0.803 565 L CB 1.093 43.149 42.059 -0.006 0.000 1.207 565 L HN -0.026 nan 8.230 nan 0.000 0.445 566 P HA 0.295 nan 4.420 nan 0.000 0.276 566 P C -2.692 174.591 177.300 -0.029 0.000 1.252 566 P CA -1.667 61.411 63.100 -0.035 0.000 0.802 566 P CB -0.210 31.478 31.700 -0.020 0.000 1.035 567 P HA 0.149 nan 4.420 nan 0.000 0.267 567 P C 0.211 177.554 177.300 0.071 0.000 1.200 567 P CA 0.205 63.292 63.100 -0.023 0.000 0.772 567 P CB 0.369 32.013 31.700 -0.094 0.000 0.855 568 R N 1.364 121.944 120.500 0.133 0.000 2.738 568 R HA 0.089 4.429 4.340 0.000 0.000 0.268 568 R C 0.826 177.198 176.300 0.120 0.000 1.062 568 R CA -0.396 55.788 56.100 0.140 0.000 1.158 568 R CB 0.231 30.649 30.300 0.197 0.000 1.046 568 R HN 0.512 nan 8.270 nan 0.000 0.493 569 E N 1.260 121.486 120.200 0.044 0.000 2.442 569 E HA -0.126 4.224 4.350 0.000 0.000 0.262 569 E C 0.776 177.270 176.600 -0.177 0.000 1.004 569 E CA 0.033 56.407 56.400 -0.044 0.000 0.928 569 E CB 0.969 30.659 29.700 -0.018 0.000 0.937 569 E HN 0.706 nan 8.360 nan 0.000 0.446 570 C N 4.024 123.033 119.300 -0.484 0.000 2.401 570 C HA -0.117 4.343 4.460 0.000 0.000 0.276 570 C C 2.335 177.224 174.990 -0.169 0.000 1.233 570 C CA 1.549 60.072 59.018 -0.826 0.000 1.753 570 C CB -1.319 25.913 27.740 -0.846 0.000 2.029 570 C HN 0.852 nan 8.230 nan 0.000 0.478 571 G N -0.704 108.060 108.800 -0.061 0.000 2.408 571 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 571 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 571 G C 1.316 176.255 174.900 0.065 0.000 1.150 571 G CA 1.296 46.419 45.100 0.039 0.000 0.776 571 G HN 0.636 nan 8.290 nan 0.000 0.542 572 D N -0.105 120.328 120.400 0.056 0.000 2.084 572 D HA -0.147 4.493 4.640 0.000 0.000 0.194 572 D C 2.058 178.435 176.300 0.128 0.000 0.990 572 D CA 0.834 54.880 54.000 0.076 0.000 0.826 572 D CB -0.376 40.467 40.800 0.071 0.000 0.971 572 D HN 0.194 nan 8.370 nan 0.000 0.453 573 F N 1.107 121.076 119.950 0.031 0.000 2.087 573 F HA -0.249 4.278 4.527 0.000 0.000 0.299 573 F C 2.040 177.945 175.800 0.176 0.000 1.100 573 F CA 2.368 60.434 58.000 0.110 0.000 1.226 573 F CB -0.630 38.462 39.000 0.153 0.000 0.983 573 F HN 0.023 nan 8.300 nan 0.000 0.479 574 A N -0.115 122.768 122.820 0.104 0.000 1.930 574 A HA -0.193 4.127 4.320 0.000 0.000 0.217 574 A C 2.120 179.685 177.584 -0.031 0.000 1.175 574 A CA 1.660 53.756 52.037 0.097 0.000 0.627 574 A CB -0.858 18.384 19.000 0.403 0.000 0.815 574 A HN 0.645 nan 8.150 nan 0.000 0.443 575 Q N -0.694 119.104 119.800 -0.003 0.000 2.124 575 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 575 Q C 2.039 178.004 176.000 -0.058 0.000 0.977 575 Q CA 1.375 57.161 55.803 -0.028 0.000 0.850 575 Q CB -0.258 28.478 28.738 -0.002 0.000 0.901 575 Q HN 0.647 nan 8.270 nan 0.000 0.429 576 L N -0.031 121.154 121.223 -0.063 0.000 2.072 576 L HA -0.134 4.206 4.340 0.000 0.000 0.205 576 L C 2.215 179.021 176.870 -0.106 0.000 1.079 576 L CA 0.904 55.706 54.840 -0.063 0.000 0.752 576 L CB -0.113 41.934 42.059 -0.020 0.000 0.906 576 L HN 0.226 nan 8.230 nan 0.000 0.436 577 V N -3.813 115.979 119.914 -0.204 0.000 3.235 577 V HA -0.053 4.067 4.120 0.000 0.000 0.259 577 V C 2.418 178.418 176.094 -0.157 0.000 1.133 577 V CA 0.780 62.965 62.300 -0.191 0.000 1.128 577 V CB -0.636 31.002 31.823 -0.308 0.000 0.757 577 V HN 0.373 nan 8.190 nan 0.000 0.469 578 R N 2.284 122.679 120.500 -0.175 0.000 2.119 578 R HA -0.243 4.097 4.340 0.000 0.000 0.246 578 R C 2.168 178.384 176.300 -0.141 0.000 1.146 578 R CA 2.500 58.488 56.100 -0.186 0.000 0.962 578 R CB -0.111 30.090 30.300 -0.165 0.000 0.863 578 R HN 0.753 nan 8.270 nan 0.000 0.442 579 K N -0.418 119.918 120.400 -0.107 0.000 2.426 579 K HA 0.108 4.428 4.320 0.000 0.000 0.193 579 K C 0.471 177.021 176.600 -0.084 0.000 1.028 579 K CA 0.384 56.617 56.287 -0.089 0.000 1.047 579 K CB -0.049 32.408 32.500 -0.071 0.000 0.821 579 K HN 0.109 nan 8.250 nan 0.000 0.513 580 I N 4.496 125.016 120.570 -0.084 0.000 2.741 580 I HA 0.009 4.179 4.170 0.000 0.000 0.288 580 I C -1.711 174.348 176.117 -0.096 0.000 1.192 580 I CA -1.535 59.719 61.300 -0.077 0.000 1.426 580 I CB 0.056 38.018 38.000 -0.064 0.000 1.367 580 I HN 0.205 nan 8.210 nan 0.000 0.563 581 P HA 0.171 nan 4.420 nan 0.000 0.278 581 P C -0.591 176.633 177.300 -0.127 0.000 1.266 581 P CA -0.591 62.444 63.100 -0.109 0.000 0.807 581 P CB 0.655 32.292 31.700 -0.105 0.000 1.094 582 S N 1.016 116.641 115.700 -0.125 0.000 2.552 582 S HA 0.036 4.506 4.470 0.000 0.000 0.289 582 S C 0.977 175.514 174.600 -0.104 0.000 1.304 582 S CA -0.034 58.091 58.200 -0.124 0.000 1.063 582 S CB -0.593 62.572 63.200 -0.059 0.000 0.848 582 S HN 0.520 nan 8.310 nan 0.000 0.499 583 L N 0.206 121.365 121.223 -0.107 0.000 4.625 583 L HA -0.173 4.167 4.340 0.000 0.000 0.428 583 L C 1.074 177.899 176.870 -0.074 0.000 1.129 583 L CA 1.096 55.886 54.840 -0.083 0.000 0.978 583 L CB -2.614 39.394 42.059 -0.085 0.000 2.043 583 L HN 0.927 nan 8.230 nan 0.000 0.847 584 G N 0.380 109.132 108.800 -0.080 0.000 2.414 584 G HA2 0.320 4.280 3.960 0.000 0.000 0.236 584 G HA3 0.320 4.280 3.960 0.000 0.000 0.236 584 G C 0.239 175.117 174.900 -0.036 0.000 1.293 584 G CA -0.183 44.883 45.100 -0.057 0.000 0.869 584 G HN 0.228 nan 8.290 nan 0.000 0.556 585 M N 0.422 120.012 119.600 -0.016 0.000 2.518 585 M HA 0.387 4.867 4.480 0.000 0.000 0.300 585 M C -1.137 175.189 176.300 0.043 0.000 1.175 585 M CA -0.580 54.725 55.300 0.007 0.000 0.890 585 M CB 2.808 35.401 32.600 -0.011 0.000 1.710 585 M HN 0.385 nan 8.290 nan 0.000 0.453 586 C N 2.010 121.357 119.300 0.078 0.000 2.441 586 C HA 0.720 5.181 4.460 0.000 0.000 0.318 586 C C -1.154 173.967 174.990 0.218 0.000 1.222 586 C CA -0.639 58.450 59.018 0.119 0.000 1.474 586 C CB 1.170 28.960 27.740 0.083 0.000 2.125 586 C HN 0.726 nan 8.230 nan 0.000 0.479 587 F N 2.984 122.954 119.950 0.033 0.000 2.493 587 F HA 0.673 5.200 4.527 0.000 0.000 0.329 587 F C -0.373 175.475 175.800 0.080 0.000 1.126 587 F CA -1.191 56.840 58.000 0.053 0.000 0.937 587 F CB 0.805 39.834 39.000 0.049 0.000 1.146 587 F HN 0.594 nan 8.300 nan 0.000 0.442 588 C N 4.685 123.894 119.300 -0.151 0.000 2.456 588 C HA 0.613 5.073 4.460 0.000 0.000 0.325 588 C C -0.339 174.522 174.990 -0.215 0.000 1.217 588 C CA -0.755 58.185 59.018 -0.129 0.000 1.687 588 C CB 1.375 29.148 27.740 0.054 0.000 2.270 588 C HN 0.786 nan 8.230 nan 0.000 0.499 589 E N 0.879 120.977 120.200 -0.169 0.000 2.238 589 E HA 0.311 4.661 4.350 0.000 0.000 0.267 589 E C -0.903 175.497 176.600 -0.334 0.000 0.887 589 E CA -0.396 55.861 56.400 -0.238 0.000 0.769 589 E CB 1.850 31.347 29.700 -0.338 0.000 1.187 589 E HN 0.690 nan 8.360 nan 0.000 0.416 590 E N 2.447 122.132 120.200 -0.859 0.000 2.259 590 E HA 0.075 4.425 4.350 0.000 0.000 0.281 590 E C -0.817 175.401 176.600 -0.637 0.000 1.027 590 E CA -0.462 55.138 56.400 -1.334 0.000 0.838 590 E CB 0.698 29.290 29.700 -1.846 0.000 1.066 590 E HN 0.260 nan 8.360 nan 0.000 0.401 591 N N 4.270 122.677 118.700 -0.488 0.000 2.527 591 N HA 0.122 4.862 4.740 0.000 0.000 0.236 591 N C 0.345 175.696 175.510 -0.264 0.000 0.999 591 N CA -0.026 52.853 53.050 -0.284 0.000 0.935 591 N CB 0.697 39.073 38.487 -0.185 0.000 1.132 591 N HN 0.520 nan 8.380 nan 0.000 0.511 592 R N 1.664 122.026 120.500 -0.229 0.000 2.092 592 R HA -0.040 4.300 4.340 0.000 0.000 0.231 592 R C 1.602 177.835 176.300 -0.112 0.000 1.119 592 R CA 1.150 57.146 56.100 -0.173 0.000 0.970 592 R CB 0.116 30.333 30.300 -0.138 0.000 0.864 592 R HN 0.651 nan 8.270 nan 0.000 0.440 593 E N 0.564 120.706 120.200 -0.097 0.000 2.017 593 E HA -0.196 4.154 4.350 0.000 0.000 0.193 593 E C 0.805 177.369 176.600 -0.061 0.000 0.997 593 E CA 1.675 58.034 56.400 -0.067 0.000 0.804 593 E CB 0.064 29.729 29.700 -0.059 0.000 0.757 593 E HN 0.246 nan 8.360 nan 0.000 0.448 594 D N -0.942 119.417 120.400 -0.068 0.000 2.348 594 D HA 0.031 4.671 4.640 0.000 0.000 0.216 594 D C 0.790 177.059 176.300 -0.052 0.000 0.970 594 D CA 1.023 54.991 54.000 -0.054 0.000 0.889 594 D CB 0.070 40.839 40.800 -0.052 0.000 0.912 594 D HN 0.401 nan 8.370 nan 0.000 0.524 595 G N 1.246 110.001 108.800 -0.074 0.000 2.298 595 G HA2 -0.292 3.668 3.960 0.000 0.000 0.287 595 G HA3 -0.292 3.668 3.960 0.000 0.000 0.287 595 G C 0.065 174.942 174.900 -0.038 0.000 1.075 595 G CA 0.679 45.743 45.100 -0.060 0.000 0.960 595 G HN 0.538 nan 8.290 nan 0.000 0.502 596 K N -1.830 118.518 120.400 -0.086 0.000 2.548 596 K HA 0.694 5.014 4.320 0.000 0.000 0.282 596 K C -1.287 175.252 176.600 -0.102 0.000 1.006 596 K CA -1.570 54.712 56.287 -0.008 0.000 0.892 596 K CB 1.356 33.861 32.500 0.009 0.000 1.499 596 K HN 0.086 nan 8.250 nan 0.000 0.433 597 W N 0.818 122.085 121.300 -0.055 0.000 2.627 597 W HA 0.455 5.115 4.660 0.000 0.000 0.339 597 W C -0.783 175.692 176.519 -0.074 0.000 1.058 597 W CA -0.006 57.295 57.345 -0.074 0.000 1.223 597 W CB 1.720 31.134 29.460 -0.077 0.000 1.389 597 W HN 0.391 nan 8.180 nan 0.000 0.541 598 D N 2.088 122.564 120.400 0.128 0.000 2.646 598 D HA 0.299 4.939 4.640 0.000 0.000 0.245 598 D C -0.792 175.521 176.300 0.022 0.000 1.099 598 D CA -0.671 53.357 54.000 0.047 0.000 0.849 598 D CB 2.487 43.280 40.800 -0.012 0.000 1.448 598 D HN 0.134 nan 8.370 nan 0.000 0.489 599 L N 1.909 123.146 121.223 0.023 0.000 2.513 599 L HA 0.151 4.491 4.340 0.000 0.000 0.272 599 L C -0.260 176.615 176.870 0.008 0.000 1.187 599 L CA 0.241 55.090 54.840 0.016 0.000 0.895 599 L CB 0.614 42.693 42.059 0.033 0.000 1.147 599 L HN 0.025 nan 8.230 nan 0.000 0.483 600 V N 3.579 123.499 119.914 0.010 0.000 3.040 600 V HA 0.328 4.448 4.120 0.000 0.000 0.312 600 V C -0.141 176.056 176.094 0.171 0.000 1.115 600 V CA -1.135 61.196 62.300 0.052 0.000 0.998 600 V CB 2.386 34.189 31.823 -0.034 0.000 1.042 600 V HN 0.654 nan 8.190 nan 0.000 0.433 601 N N 2.892 121.690 118.700 0.164 0.000 2.492 601 N HA 0.234 4.974 4.740 0.000 0.000 0.262 601 N C -2.483 173.175 175.510 0.246 0.000 1.202 601 N CA -0.813 52.337 53.050 0.166 0.000 0.926 601 N CB 0.914 39.458 38.487 0.094 0.000 1.078 601 N HN 0.390 nan 8.380 nan 0.000 0.454 602 P HA 0.013 nan 4.420 nan 0.000 0.267 602 P C -1.635 175.599 177.300 -0.110 0.000 1.201 602 P CA -0.678 62.415 63.100 -0.012 0.000 0.775 602 P CB 0.120 31.799 31.700 -0.034 0.000 0.854 603 P HA -0.035 nan 4.420 nan 0.000 0.237 603 P C 0.010 177.236 177.300 -0.123 0.000 1.178 603 P CA 0.863 63.838 63.100 -0.208 0.000 0.766 603 P CB 0.146 31.651 31.700 -0.325 0.000 0.876 604 V N -4.311 115.534 119.914 -0.116 0.000 3.040 604 V HA 0.620 4.740 4.120 0.000 0.000 0.312 604 V C -0.084 175.980 176.094 -0.050 0.000 1.115 604 V CA -1.726 60.530 62.300 -0.073 0.000 0.998 604 V CB 1.810 33.586 31.823 -0.078 0.000 1.042 604 V HN -0.375 nan 8.190 nan 0.000 0.433 605 K N 0.830 121.209 120.400 -0.035 0.000 2.149 605 K HA 0.452 4.772 4.320 0.000 0.000 0.245 605 K C 0.497 177.080 176.600 -0.027 0.000 1.024 605 K CA 0.310 56.583 56.287 -0.023 0.000 0.899 605 K CB 0.546 33.038 32.500 -0.013 0.000 1.038 605 K HN 1.018 nan 8.250 nan 0.000 0.496 606 T N 0.330 114.872 114.554 -0.020 0.000 2.766 606 T HA 0.323 4.673 4.350 0.000 0.000 0.295 606 T C -0.985 173.703 174.700 -0.020 0.000 1.024 606 T CA -0.443 61.642 62.100 -0.024 0.000 1.018 606 T CB 0.195 69.051 68.868 -0.020 0.000 1.002 606 T HN 0.295 nan 8.240 nan 0.000 0.532 607 L N 2.954 124.162 121.223 -0.025 0.000 2.343 607 L HA 0.584 4.924 4.340 0.000 0.000 0.278 607 L C -0.678 176.189 176.870 -0.005 0.000 0.996 607 L CA -0.024 54.816 54.840 0.000 0.000 0.831 607 L CB 1.661 43.711 42.059 -0.016 0.000 1.232 607 L HN 0.602 nan 8.230 nan 0.000 0.413 608 T N 4.304 118.872 114.554 0.024 0.000 2.792 608 T HA 0.735 5.085 4.350 0.000 0.000 0.280 608 T C -1.048 173.695 174.700 0.071 0.000 0.990 608 T CA -0.334 61.756 62.100 -0.017 0.000 0.960 608 T CB 0.869 69.731 68.868 -0.010 0.000 0.939 608 T HN 0.855 nan 8.240 nan 0.000 0.439 609 H N -0.076 119.016 119.070 0.038 0.000 2.990 609 H HA 0.773 5.329 4.556 0.000 0.000 0.343 609 H C 0.016 175.358 175.328 0.023 0.000 1.270 609 H CA -1.159 54.917 56.048 0.047 0.000 1.118 609 H CB 0.666 30.489 29.762 0.102 0.000 1.861 609 H HN 0.746 nan 8.280 nan 0.000 0.544 610 G N -0.356 108.572 108.800 0.214 0.000 2.522 610 G HA2 0.570 4.530 3.960 0.000 0.000 0.304 610 G HA3 0.570 4.530 3.960 0.000 0.000 0.304 610 G C -0.364 174.647 174.900 0.184 0.000 1.210 610 G CA -0.492 44.678 45.100 0.117 0.000 0.960 610 G HN 0.898 nan 8.290 nan 0.000 0.497 611 A N -0.325 122.545 122.820 0.083 0.000 2.246 611 A HA 0.652 4.972 4.320 0.000 0.000 0.291 611 A C 0.005 177.615 177.584 0.043 0.000 1.103 611 A CA -0.503 51.574 52.037 0.067 0.000 0.844 611 A CB 0.766 19.777 19.000 0.019 0.000 1.136 611 A HN 0.594 nan 8.150 nan 0.000 0.500 612 N N -0.758 117.959 118.700 0.028 0.000 2.410 612 N HA 0.442 5.182 4.740 0.000 0.000 0.287 612 N C -0.646 174.887 175.510 0.039 0.000 1.044 612 N CA -0.009 53.054 53.050 0.022 0.000 0.881 612 N CB 1.651 40.147 38.487 0.015 0.000 1.405 612 N HN 0.735 nan 8.380 nan 0.000 0.490 613 S N 1.227 116.958 115.700 0.050 0.000 2.646 613 S HA 0.464 4.935 4.470 0.000 0.000 0.276 613 S C 0.180 174.868 174.600 0.148 0.000 1.222 613 S CA -0.766 57.482 58.200 0.080 0.000 1.014 613 S CB 1.361 64.607 63.200 0.075 0.000 0.991 613 S HN 0.329 nan 8.310 nan 0.000 0.533 614 V N 2.309 122.327 119.914 0.174 0.000 2.811 614 V HA 0.504 4.624 4.120 0.000 0.000 0.302 614 V C -0.859 175.439 176.094 0.340 0.000 1.063 614 V CA -0.157 62.286 62.300 0.238 0.000 1.088 614 V CB 0.662 32.610 31.823 0.208 0.000 0.982 614 V HN 0.781 nan 8.190 nan 0.000 0.485 615 F N 6.676 126.726 119.950 0.166 0.000 2.562 615 F HA 0.508 5.035 4.527 0.000 0.000 0.319 615 F C -0.603 175.309 175.800 0.186 0.000 1.154 615 F CA -1.096 57.027 58.000 0.204 0.000 0.931 615 F CB 1.480 40.597 39.000 0.196 0.000 1.198 615 F HN 0.497 nan 8.300 nan 0.000 0.444 616 N N 7.037 125.553 118.700 -0.307 0.000 2.501 616 N HA 0.122 4.863 4.740 0.000 0.000 0.245 616 N C 0.957 175.988 175.510 -0.798 0.000 0.974 616 N CA -0.748 52.016 53.050 -0.478 0.000 0.941 616 N CB 0.563 38.826 38.487 -0.372 0.000 1.122 616 N HN 0.882 nan 8.380 nan 0.000 0.507 617 W N 5.030 125.832 121.300 -0.830 0.000 2.350 617 W HA -0.115 4.545 4.660 0.000 0.000 0.289 617 W C 0.631 176.986 176.519 -0.273 0.000 1.215 617 W CA 0.292 57.262 57.345 -0.625 0.000 1.236 617 W CB -0.416 28.864 29.460 -0.299 0.000 1.130 617 W HN 0.445 nan 8.180 nan 0.000 0.541 618 R N 0.665 120.428 120.500 -1.228 0.000 2.075 618 R HA -0.110 4.230 4.340 0.000 0.000 0.232 618 R C 1.974 177.914 176.300 -0.599 0.000 1.126 618 R CA 1.408 56.851 56.100 -1.095 0.000 0.963 618 R CB -0.703 28.909 30.300 -1.147 0.000 0.858 618 R HN 0.089 nan 8.270 nan 0.000 0.435 619 N N -0.297 118.004 118.700 -0.665 0.000 2.272 619 N HA -0.164 4.576 4.740 0.000 0.000 0.185 619 N C 0.973 175.974 175.510 -0.849 0.000 1.014 619 N CA 1.220 53.765 53.050 -0.841 0.000 0.870 619 N CB 0.044 37.858 38.487 -1.121 0.000 0.975 619 N HN 0.370 nan 8.380 nan 0.000 0.433 620 W N -0.406 120.858 121.300 -0.061 0.000 3.638 620 W HA 0.392 5.052 4.660 0.000 0.000 0.226 620 W C 0.808 177.373 176.519 0.076 0.000 1.065 620 W CA -0.576 56.798 57.345 0.049 0.000 1.751 620 W CB 0.172 29.732 29.460 0.167 0.000 0.873 620 W HN -0.241 nan 8.180 nan 0.000 0.786 621 I N 0.000 120.763 120.570 0.322 0.000 2.984 621 I HA 0.000 4.170 4.170 0.000 0.000 0.288 621 I CA 0.000 61.477 61.300 0.295 0.000 1.566 621 I CB 0.000 38.231 38.000 0.385 0.000 1.214 621 I HN 0.000 nan 8.210 nan 0.000 0.494