REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3db1_1_C 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 0.000 176.287 176.300 -0.022 0.000 0.893 358 R CA 0.000 56.070 56.100 -0.049 0.000 0.921 358 R CB 0.000 30.247 30.300 -0.089 0.000 0.687 359 R N 0.420 120.879 120.500 -0.069 0.000 2.312 359 R HA 0.564 4.904 4.340 0.000 0.000 0.311 359 R C -0.644 175.678 176.300 0.037 0.000 1.004 359 R CA -0.163 55.937 56.100 0.000 0.000 0.902 359 R CB 1.382 31.667 30.300 -0.025 0.000 1.073 359 R HN 0.726 nan 8.270 nan 0.000 0.457 360 G N 3.805 112.720 108.800 0.192 0.000 2.533 360 G HA2 0.542 4.502 3.960 0.000 0.000 0.304 360 G HA3 0.542 4.502 3.960 0.000 0.000 0.304 360 G C -1.206 173.927 174.900 0.389 0.000 1.263 360 G CA -0.584 44.668 45.100 0.252 0.000 0.964 360 G HN 0.431 nan 8.290 nan 0.000 0.479 361 I N 1.281 122.052 120.570 0.335 0.000 2.418 361 I HA 0.336 4.506 4.170 0.000 0.000 0.287 361 I C -1.095 175.261 176.117 0.398 0.000 1.008 361 I CA -0.738 60.705 61.300 0.238 0.000 1.104 361 I CB 1.617 39.584 38.000 -0.054 0.000 1.264 361 I HN 0.254 nan 8.210 nan 0.000 0.438 362 L N 8.597 130.022 121.223 0.335 0.000 2.295 362 L HA 0.479 4.819 4.340 0.000 0.000 0.281 362 L C -0.569 176.373 176.870 0.120 0.000 1.018 362 L CA -0.405 54.595 54.840 0.267 0.000 0.841 362 L CB 1.442 43.529 42.059 0.047 0.000 1.218 362 L HN 0.250 nan 8.230 nan 0.000 0.424 363 V N 6.719 126.696 119.914 0.105 0.000 2.465 363 V HA 0.434 4.554 4.120 0.000 0.000 0.279 363 V C 0.236 176.350 176.094 0.033 0.000 1.045 363 V CA -0.215 62.118 62.300 0.056 0.000 0.938 363 V CB 1.298 33.149 31.823 0.047 0.000 0.986 363 V HN 0.571 nan 8.190 nan 0.000 0.467 364 I N 4.991 125.570 120.570 0.014 0.000 2.478 364 I HA 0.449 4.619 4.170 0.000 0.000 0.287 364 I C 0.181 176.277 176.117 -0.036 0.000 1.042 364 I CA -0.662 60.630 61.300 -0.015 0.000 1.067 364 I CB 1.689 39.679 38.000 -0.016 0.000 1.233 364 I HN 0.494 nan 8.210 nan 0.000 0.431 365 R N 4.374 124.828 120.500 -0.077 0.000 2.594 365 R HA 0.158 4.498 4.340 0.000 0.000 0.272 365 R C -0.290 175.901 176.300 -0.182 0.000 1.074 365 R CA -0.243 55.756 56.100 -0.168 0.000 1.105 365 R CB 0.633 30.800 30.300 -0.221 0.000 1.008 365 R HN 0.647 nan 8.270 nan 0.000 0.472 366 H N -0.084 118.946 119.070 -0.067 0.000 2.822 366 H HA 0.300 4.856 4.556 0.000 0.000 0.373 366 H C 0.666 175.975 175.328 -0.032 0.000 1.223 366 H CA -0.084 55.934 56.048 -0.050 0.000 1.436 366 H CB 0.128 29.852 29.762 -0.062 0.000 1.439 366 H HN 0.681 nan 8.280 nan 0.000 0.618 367 G N -0.371 108.523 108.800 0.156 0.000 2.621 367 G HA2 0.085 4.045 3.960 0.000 0.000 0.271 367 G HA3 0.085 4.045 3.960 0.000 0.000 0.271 367 G C -0.546 174.457 174.900 0.172 0.000 1.236 367 G CA -0.678 44.477 45.100 0.091 0.000 0.958 367 G HN 0.902 nan 8.290 nan 0.000 0.512 368 E N -0.187 120.064 120.200 0.085 0.000 2.465 368 E HA 0.051 4.401 4.350 0.000 0.000 0.260 368 E C 0.514 177.133 176.600 0.031 0.000 0.980 368 E CA 0.002 56.437 56.400 0.060 0.000 0.927 368 E CB 0.330 30.052 29.700 0.036 0.000 0.934 368 E HN 0.458 nan 8.360 nan 0.000 0.459 369 R N 2.417 122.915 120.500 -0.002 0.000 2.540 369 R HA 0.226 4.566 4.340 0.000 0.000 0.287 369 R C 1.189 177.362 176.300 -0.211 0.000 0.980 369 R CA -0.478 55.557 56.100 -0.108 0.000 0.966 369 R CB 0.964 31.196 30.300 -0.113 0.000 1.106 369 R HN 0.376 nan 8.270 nan 0.000 0.480 370 V N -0.863 118.833 119.914 -0.363 0.000 2.392 370 V HA -0.296 3.824 4.120 0.000 0.000 0.249 370 V C 1.690 177.555 176.094 -0.383 0.000 1.059 370 V CA 2.041 64.075 62.300 -0.444 0.000 1.051 370 V CB -0.928 30.414 31.823 -0.802 0.000 0.658 370 V HN 0.962 nan 8.190 nan 0.000 0.455 371 D N 0.043 120.145 120.400 -0.496 0.000 2.312 371 D HA -0.229 4.411 4.640 0.000 0.000 0.211 371 D C 2.056 178.303 176.300 -0.088 0.000 0.964 371 D CA 1.289 55.147 54.000 -0.237 0.000 0.877 371 D CB -0.353 40.358 40.800 -0.148 0.000 0.924 371 D HN 0.608 nan 8.370 nan 0.000 0.515 372 Q N 0.109 119.833 119.800 -0.127 0.000 2.224 372 Q HA -0.066 4.274 4.340 0.000 0.000 0.203 372 Q C 1.744 177.649 176.000 -0.158 0.000 0.970 372 Q CA 0.900 56.642 55.803 -0.103 0.000 0.865 372 Q CB 0.343 29.029 28.738 -0.087 0.000 0.922 372 Q HN 0.213 nan 8.270 nan 0.000 0.445 373 V N -1.094 118.659 119.914 -0.268 0.000 2.788 373 V HA -0.029 4.091 4.120 0.000 0.000 0.241 373 V C 0.992 176.735 176.094 -0.585 0.000 1.083 373 V CA 0.943 62.932 62.300 -0.518 0.000 1.103 373 V CB -0.073 31.232 31.823 -0.863 0.000 0.800 373 V HN 0.257 nan 8.190 nan 0.000 0.476 374 F N 0.600 120.519 119.950 -0.051 0.000 2.721 374 F HA 0.616 5.143 4.527 0.000 0.000 0.301 374 F C 1.412 177.297 175.800 0.142 0.000 1.096 374 F CA 0.451 58.491 58.000 0.067 0.000 1.308 374 F CB -0.037 39.026 39.000 0.105 0.000 1.086 374 F HN 0.266 nan 8.300 nan 0.000 0.587 375 G N 0.823 109.760 108.800 0.228 0.000 2.728 375 G HA2 -0.260 3.700 3.960 0.000 0.000 0.294 375 G HA3 -0.260 3.700 3.960 0.000 0.000 0.294 375 G C 0.575 175.677 174.900 0.337 0.000 1.342 375 G CA -0.280 44.947 45.100 0.212 0.000 0.866 375 G HN 0.233 nan 8.290 nan 0.000 0.534 376 K N 0.126 120.678 120.400 0.254 0.000 2.147 376 K HA -0.056 4.264 4.320 0.000 0.000 0.205 376 K C 2.819 179.550 176.600 0.218 0.000 1.049 376 K CA 1.996 58.443 56.287 0.267 0.000 0.936 376 K CB -0.237 32.354 32.500 0.152 0.000 0.722 376 K HN 0.737 nan 8.250 nan 0.000 0.446 377 S N 1.595 117.407 115.700 0.186 0.000 2.555 377 S HA -0.124 4.346 4.470 0.000 0.000 0.230 377 S C 1.746 176.416 174.600 0.117 0.000 0.978 377 S CA 0.275 58.540 58.200 0.109 0.000 0.934 377 S CB -0.823 62.444 63.200 0.112 0.000 0.766 377 S HN 0.567 nan 8.310 nan 0.000 0.533 378 W N 2.018 123.425 121.300 0.177 0.000 2.290 378 W HA -0.230 4.430 4.660 0.000 0.000 0.318 378 W C 1.595 178.249 176.519 0.226 0.000 1.248 378 W CA 0.846 58.336 57.345 0.241 0.000 1.263 378 W CB -1.214 28.372 29.460 0.211 0.000 1.147 378 W HN 0.320 nan 8.180 nan 0.000 0.494 379 L N 1.645 122.196 121.223 -1.120 0.000 2.083 379 L HA -0.236 4.104 4.340 0.000 0.000 0.209 379 L C 2.569 179.200 176.870 -0.399 0.000 1.083 379 L CA 2.337 56.499 54.840 -1.130 0.000 0.752 379 L CB -0.650 40.721 42.059 -1.147 0.000 0.899 379 L HN 0.098 nan 8.230 nan 0.000 0.433 380 Q N -0.370 119.286 119.800 -0.241 0.000 2.172 380 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 380 Q C 2.102 178.059 176.000 -0.072 0.000 0.964 380 Q CA 1.281 57.019 55.803 -0.109 0.000 0.855 380 Q CB -0.113 28.590 28.738 -0.058 0.000 0.918 380 Q HN 0.582 nan 8.270 nan 0.000 0.444 381 Q N -1.094 118.670 119.800 -0.061 0.000 2.369 381 Q HA -0.040 4.300 4.340 0.000 0.000 0.206 381 Q C 1.299 177.059 176.000 -0.401 0.000 0.963 381 Q CA 1.186 56.928 55.803 -0.103 0.000 0.894 381 Q CB 0.181 28.923 28.738 0.007 0.000 0.965 381 Q HN 0.590 nan 8.270 nan 0.000 0.475 382 C N -2.525 116.504 119.300 -0.451 0.000 3.255 382 C HA 0.367 4.827 4.460 0.000 0.000 0.282 382 C C 0.431 175.125 174.990 -0.494 0.000 1.441 382 C CA -0.835 57.633 59.018 -0.917 0.000 1.785 382 C CB -0.534 26.771 27.740 -0.725 0.000 2.583 382 C HN -0.056 nan 8.230 nan 0.000 0.615 383 T N 2.857 117.347 114.554 -0.107 0.000 2.809 383 T HA 0.468 4.818 4.350 0.000 0.000 0.296 383 T C 0.385 175.180 174.700 0.160 0.000 1.015 383 T CA 0.211 62.353 62.100 0.070 0.000 0.954 383 T CB 1.235 70.116 68.868 0.021 0.000 0.950 383 T HN 0.613 nan 8.240 nan 0.000 0.450 384 T N 1.000 115.668 114.554 0.190 0.000 2.856 384 T HA 0.259 4.609 4.350 0.000 0.000 0.329 384 T C 1.826 176.541 174.700 0.026 0.000 1.094 384 T CA -0.116 62.019 62.100 0.058 0.000 1.112 384 T CB 0.505 69.363 68.868 -0.016 0.000 1.009 384 T HN 0.603 nan 8.240 nan 0.000 0.550 385 A N 1.507 124.321 122.820 -0.009 0.000 1.892 385 A HA -0.140 4.180 4.320 0.000 0.000 0.218 385 A C 2.021 179.603 177.584 -0.004 0.000 1.188 385 A CA 2.137 54.168 52.037 -0.009 0.000 0.631 385 A CB -1.474 17.512 19.000 -0.023 0.000 0.822 385 A HN 1.045 nan 8.150 nan 0.000 0.447 386 D N -1.623 118.770 120.400 -0.011 0.000 2.332 386 D HA -0.029 4.611 4.640 0.000 0.000 0.209 386 D C 1.342 177.653 176.300 0.018 0.000 0.988 386 D CA 2.227 56.226 54.000 -0.003 0.000 0.912 386 D CB -0.292 40.498 40.800 -0.015 0.000 0.899 386 D HN 0.783 nan 8.370 nan 0.000 0.477 387 G N -1.028 107.790 108.800 0.030 0.000 2.194 387 G HA2 -0.270 3.690 3.960 0.000 0.000 0.236 387 G HA3 -0.270 3.690 3.960 0.000 0.000 0.236 387 G C 0.426 175.372 174.900 0.077 0.000 0.987 387 G CA 0.287 45.414 45.100 0.046 0.000 0.635 387 G HN 0.424 nan 8.290 nan 0.000 0.520 388 K N -0.660 119.793 120.400 0.088 0.000 2.109 388 K HA 0.565 4.886 4.320 0.000 0.000 0.243 388 K C -0.482 176.235 176.600 0.196 0.000 1.006 388 K CA -0.849 55.517 56.287 0.131 0.000 0.917 388 K CB 1.151 33.713 32.500 0.103 0.000 1.081 388 K HN 0.139 nan 8.250 nan 0.000 0.468 389 Y N 1.688 122.032 120.300 0.074 0.000 2.310 389 Y HA 0.255 4.805 4.550 0.000 0.000 0.326 389 Y C -0.955 175.007 175.900 0.103 0.000 1.151 389 Y CA -0.411 57.713 58.100 0.041 0.000 1.195 389 Y CB 0.554 39.016 38.460 0.004 0.000 1.210 389 Y HN 0.504 nan 8.280 nan 0.000 0.483 390 Y N 2.286 122.104 120.300 -0.804 0.000 2.625 390 Y HA 0.691 5.241 4.550 0.000 0.000 0.338 390 Y C -1.559 173.758 175.900 -0.972 0.000 1.123 390 Y CA -1.976 55.696 58.100 -0.714 0.000 1.046 390 Y CB 1.148 39.388 38.460 -0.367 0.000 1.299 390 Y HN 0.522 nan 8.280 nan 0.000 0.464 391 R N 2.854 122.963 120.500 -0.652 0.000 2.230 391 R HA 0.301 4.641 4.340 0.000 0.000 0.337 391 R C -2.171 173.812 176.300 -0.529 0.000 1.063 391 R CA -1.705 54.000 56.100 -0.659 0.000 0.935 391 R CB 0.872 31.034 30.300 -0.229 0.000 1.121 391 R HN 0.558 nan 8.270 nan 0.000 0.486 392 P HA -0.049 nan 4.420 nan 0.000 0.241 392 P C -0.441 176.723 177.300 -0.226 0.000 1.191 392 P CA 0.959 63.789 63.100 -0.449 0.000 0.771 392 P CB 0.460 31.774 31.700 -0.643 0.000 0.929 393 D N -0.772 119.519 120.400 -0.181 0.000 2.803 393 D HA 0.093 4.733 4.640 0.000 0.000 0.218 393 D C 0.898 177.317 176.300 0.199 0.000 1.245 393 D CA -0.530 53.537 54.000 0.113 0.000 0.821 393 D CB 1.371 42.344 40.800 0.290 0.000 1.626 393 D HN -0.255 nan 8.370 nan 0.000 0.487 394 L N 2.368 123.698 121.223 0.178 0.000 2.353 394 L HA -0.110 4.230 4.340 0.000 0.000 0.220 394 L C 1.831 178.819 176.870 0.196 0.000 1.133 394 L CA 0.690 55.620 54.840 0.150 0.000 0.798 394 L CB -0.346 41.775 42.059 0.103 0.000 0.922 394 L HN 0.346 nan 8.230 nan 0.000 0.445 395 N N -0.097 118.776 118.700 0.289 0.000 2.457 395 N HA -0.068 4.672 4.740 0.000 0.000 0.180 395 N C 0.278 175.915 175.510 0.212 0.000 1.050 395 N CA 0.204 53.407 53.050 0.255 0.000 0.906 395 N CB 0.039 38.719 38.487 0.321 0.000 0.968 395 N HN -0.011 nan 8.380 nan 0.000 0.445 396 F N 1.909 121.899 119.950 0.066 0.000 2.471 396 F HA 0.243 4.770 4.527 0.000 0.000 0.353 396 F C -1.436 174.418 175.800 0.091 0.000 1.113 396 F CA -2.013 56.009 58.000 0.038 0.000 1.262 396 F CB 0.165 39.125 39.000 -0.068 0.000 1.146 396 F HN 0.030 nan 8.300 nan 0.000 0.578 397 P HA 0.051 nan 4.420 nan 0.000 0.270 397 P C 0.463 177.915 177.300 0.253 0.000 1.223 397 P CA -0.277 62.938 63.100 0.192 0.000 0.785 397 P CB 0.690 32.453 31.700 0.103 0.000 0.923 398 R N 0.446 121.048 120.500 0.171 0.000 2.096 398 R HA -0.069 4.271 4.340 0.000 0.000 0.240 398 R C 1.131 177.574 176.300 0.239 0.000 1.139 398 R CA 1.690 57.891 56.100 0.169 0.000 0.952 398 R CB -1.018 29.348 30.300 0.110 0.000 0.854 398 R HN 0.781 nan 8.270 nan 0.000 0.436 399 S N -1.357 114.441 115.700 0.163 0.000 2.596 399 S HA 0.553 5.023 4.470 0.000 0.000 0.270 399 S C -0.536 173.973 174.600 -0.153 0.000 1.155 399 S CA -1.087 57.158 58.200 0.074 0.000 0.827 399 S CB 1.818 65.070 63.200 0.087 0.000 1.130 399 S HN 0.041 nan 8.310 nan 0.000 0.467 400 L N 1.896 122.903 121.223 -0.360 0.000 2.343 400 L HA 0.594 4.934 4.340 0.000 0.000 0.275 400 L C -1.950 174.912 176.870 -0.013 0.000 1.056 400 L CA -2.090 52.532 54.840 -0.363 0.000 0.804 400 L CB 1.013 42.598 42.059 -0.790 0.000 1.203 400 L HN 0.594 nan 8.230 nan 0.000 0.440 401 P HA 0.137 nan 4.420 nan 0.000 0.272 401 P C -0.905 176.550 177.300 0.258 0.000 1.230 401 P CA -0.644 62.598 63.100 0.237 0.000 0.788 401 P CB 0.508 32.384 31.700 0.293 0.000 0.949 402 R N 2.047 122.650 120.500 0.173 0.000 2.458 402 R HA 0.150 4.490 4.340 0.000 0.000 0.303 402 R C 0.657 177.015 176.300 0.096 0.000 1.013 402 R CA 0.442 56.620 56.100 0.130 0.000 1.026 402 R CB -0.418 29.938 30.300 0.094 0.000 0.948 402 R HN 0.573 nan 8.270 nan 0.000 0.417 403 R N 1.234 121.776 120.500 0.070 0.000 2.628 403 R HA 0.271 4.611 4.340 0.000 0.000 0.288 403 R C -0.300 175.975 176.300 -0.041 0.000 0.980 403 R CA -0.353 55.725 56.100 -0.037 0.000 0.891 403 R CB 1.534 31.706 30.300 -0.214 0.000 1.188 403 R HN 0.596 nan 8.270 nan 0.000 0.450 404 S N 1.897 117.563 115.700 -0.058 0.000 2.650 404 S HA -0.002 4.468 4.470 0.000 0.000 0.251 404 S C 0.420 174.981 174.600 -0.065 0.000 1.325 404 S CA -0.217 57.955 58.200 -0.047 0.000 0.967 404 S CB 0.130 63.302 63.200 -0.047 0.000 1.000 404 S HN 0.872 nan 8.310 nan 0.000 0.584 405 N N 0.752 119.422 118.700 -0.049 0.000 2.577 405 N HA -0.201 4.540 4.740 0.000 0.000 0.244 405 N C 0.347 175.827 175.510 -0.050 0.000 1.205 405 N CA 1.545 54.564 53.050 -0.051 0.000 0.740 405 N CB -1.521 36.927 38.487 -0.066 0.000 1.123 405 N HN 1.095 nan 8.380 nan 0.000 0.562 406 G N -0.467 108.310 108.800 -0.038 0.000 2.692 406 G HA2 -0.234 3.726 3.960 0.000 0.000 0.686 406 G HA3 -0.234 3.726 3.960 0.000 0.000 0.686 406 G C 0.802 175.700 174.900 -0.003 0.000 1.243 406 G CA -0.180 44.917 45.100 -0.005 0.000 0.782 406 G HN 0.231 nan 8.290 nan 0.000 0.625 407 I N 0.676 121.313 120.570 0.112 0.000 2.367 407 I HA -0.312 3.858 4.170 0.000 0.000 0.256 407 I C 2.873 179.112 176.117 0.204 0.000 1.132 407 I CA 2.719 64.194 61.300 0.293 0.000 1.397 407 I CB -0.055 38.085 38.000 0.234 0.000 1.074 407 I HN 0.787 nan 8.210 nan 0.000 0.435 408 K N -0.463 119.976 120.400 0.065 0.000 2.281 408 K HA -0.228 4.092 4.320 0.000 0.000 0.203 408 K C 1.129 177.733 176.600 0.006 0.000 1.046 408 K CA 2.019 58.320 56.287 0.023 0.000 0.938 408 K CB -0.370 32.129 32.500 -0.002 0.000 0.737 408 K HN 0.301 nan 8.250 nan 0.000 0.458 409 D N 0.138 120.500 120.400 -0.065 0.000 2.323 409 D HA 0.018 4.658 4.640 0.000 0.000 0.209 409 D C 0.974 177.225 176.300 -0.081 0.000 0.973 409 D CA 0.520 54.444 54.000 -0.128 0.000 0.874 409 D CB -0.065 40.594 40.800 -0.235 0.000 0.930 409 D HN 0.188 nan 8.370 nan 0.000 0.521 410 F N 1.022 121.039 119.950 0.112 0.000 2.365 410 F HA -0.022 4.505 4.527 0.000 0.000 0.300 410 F C 2.222 178.238 175.800 0.359 0.000 1.090 410 F CA 0.628 58.780 58.000 0.254 0.000 1.408 410 F CB -0.250 38.969 39.000 0.366 0.000 1.060 410 F HN -0.017 nan 8.300 nan 0.000 0.534 411 E N 0.459 120.863 120.200 0.339 0.000 2.070 411 E HA -0.244 4.106 4.350 0.000 0.000 0.197 411 E C 1.628 178.417 176.600 0.316 0.000 1.004 411 E CA 1.643 58.206 56.400 0.273 0.000 0.805 411 E CB -0.063 29.684 29.700 0.079 0.000 0.744 411 E HN 0.306 nan 8.360 nan 0.000 0.451 412 N N 0.120 118.940 118.700 0.200 0.000 2.353 412 N HA -0.040 4.700 4.740 0.000 0.000 0.185 412 N C -0.433 175.188 175.510 0.185 0.000 1.098 412 N CA 0.457 53.602 53.050 0.160 0.000 0.872 412 N CB 0.604 39.131 38.487 0.067 0.000 0.970 412 N HN 0.072 nan 8.380 nan 0.000 0.467 413 D N 0.906 121.441 120.400 0.226 0.000 2.552 413 D HA 0.198 4.838 4.640 0.000 0.000 0.285 413 D C -2.714 173.775 176.300 0.316 0.000 1.206 413 D CA -1.821 52.324 54.000 0.242 0.000 0.826 413 D CB 1.391 42.295 40.800 0.172 0.000 1.179 413 D HN -0.011 nan 8.370 nan 0.000 0.508 414 P HA 0.352 nan 4.420 nan 0.000 0.276 414 P C -2.716 174.613 177.300 0.049 0.000 1.244 414 P CA -1.369 61.838 63.100 0.177 0.000 0.801 414 P CB 1.021 32.664 31.700 -0.095 0.000 1.006 415 P HA 0.302 nan 4.420 nan 0.000 0.281 415 P C -0.131 177.098 177.300 -0.119 0.000 1.281 415 P CA -0.598 62.477 63.100 -0.041 0.000 0.811 415 P CB 0.901 32.561 31.700 -0.066 0.000 1.154 416 L N 0.468 121.675 121.223 -0.026 0.000 2.461 416 L HA 0.115 4.455 4.340 0.000 0.000 0.272 416 L C 1.543 178.379 176.870 -0.057 0.000 1.197 416 L CA -0.052 54.776 54.840 -0.019 0.000 0.836 416 L CB 0.104 42.199 42.059 0.060 0.000 1.105 416 L HN 0.514 nan 8.230 nan 0.000 0.477 417 S N 0.755 116.420 115.700 -0.059 0.000 2.634 417 S HA 0.151 4.621 4.470 0.000 0.000 0.261 417 S C 1.096 175.704 174.600 0.014 0.000 1.271 417 S CA -0.488 57.687 58.200 -0.042 0.000 0.985 417 S CB 1.336 64.513 63.200 -0.037 0.000 0.968 417 S HN 0.590 nan 8.310 nan 0.000 0.568 418 S N -0.225 115.501 115.700 0.044 0.000 2.368 418 S HA -0.135 4.335 4.470 0.000 0.000 0.225 418 S C 2.022 176.664 174.600 0.070 0.000 1.030 418 S CA 1.088 59.317 58.200 0.049 0.000 0.999 418 S CB -0.978 62.258 63.200 0.061 0.000 0.844 418 S HN 0.774 nan 8.310 nan 0.000 0.459 419 C N 1.890 121.240 119.300 0.083 0.000 2.413 419 C HA -0.044 4.416 4.460 0.000 0.000 0.277 419 C C 2.959 178.059 174.990 0.182 0.000 1.228 419 C CA 0.974 60.092 59.018 0.167 0.000 1.731 419 C CB -1.690 26.122 27.740 0.120 0.000 2.042 419 C HN 0.668 nan 8.230 nan 0.000 0.468 420 G N 0.575 109.428 108.800 0.088 0.000 2.574 420 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 420 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 420 G C 1.453 176.357 174.900 0.008 0.000 1.173 420 G CA 1.592 46.722 45.100 0.050 0.000 0.772 420 G HN 0.611 nan 8.290 nan 0.000 0.585 421 I N -0.023 120.531 120.570 -0.026 0.000 2.226 421 I HA -0.099 4.071 4.170 0.000 0.000 0.245 421 I C 2.446 178.495 176.117 -0.113 0.000 1.100 421 I CA 1.250 62.438 61.300 -0.187 0.000 1.374 421 I CB -0.345 37.471 38.000 -0.306 0.000 1.057 421 I HN 0.247 nan 8.210 nan 0.000 0.413 422 F N 1.997 121.875 119.950 -0.119 0.000 2.091 422 F HA -0.299 4.228 4.527 0.000 0.000 0.299 422 F C 2.485 178.254 175.800 -0.050 0.000 1.103 422 F CA 1.789 59.737 58.000 -0.088 0.000 1.228 422 F CB -0.732 38.216 39.000 -0.087 0.000 0.984 422 F HN 0.067 nan 8.300 nan 0.000 0.477 423 Q N 0.510 119.964 119.800 -0.577 0.000 2.096 423 Q HA -0.177 4.163 4.340 0.000 0.000 0.204 423 Q C 2.531 178.335 176.000 -0.327 0.000 0.982 423 Q CA 1.844 57.299 55.803 -0.581 0.000 0.850 423 Q CB -0.595 28.011 28.738 -0.220 0.000 0.901 423 Q HN 0.598 nan 8.270 nan 0.000 0.422 424 A N 1.121 123.839 122.820 -0.170 0.000 1.897 424 A HA -0.149 4.171 4.320 0.000 0.000 0.215 424 A C 2.007 179.552 177.584 -0.065 0.000 1.181 424 A CA 1.008 53.005 52.037 -0.066 0.000 0.620 424 A CB -0.323 18.709 19.000 0.054 0.000 0.821 424 A HN 0.180 nan 8.150 nan 0.000 0.443 425 R N -1.078 119.371 120.500 -0.084 0.000 2.083 425 R HA -0.151 4.189 4.340 0.000 0.000 0.237 425 R C 2.103 178.352 176.300 -0.085 0.000 1.137 425 R CA 1.549 57.620 56.100 -0.049 0.000 0.951 425 R CB -0.768 29.513 30.300 -0.032 0.000 0.851 425 R HN 0.471 nan 8.270 nan 0.000 0.434 426 L N 0.886 121.994 121.223 -0.192 0.000 2.042 426 L HA -0.145 4.195 4.340 0.000 0.000 0.210 426 L C 2.351 179.143 176.870 -0.130 0.000 1.076 426 L CA 1.952 56.683 54.840 -0.182 0.000 0.749 426 L CB -0.579 41.252 42.059 -0.380 0.000 0.893 426 L HN 0.152 nan 8.230 nan 0.000 0.432 427 A N -0.762 121.970 122.820 -0.145 0.000 1.877 427 A HA -0.066 4.254 4.320 0.000 0.000 0.216 427 A C 2.348 179.891 177.584 -0.068 0.000 1.186 427 A CA 1.539 53.516 52.037 -0.100 0.000 0.620 427 A CB -1.578 17.363 19.000 -0.098 0.000 0.822 427 A HN 0.513 nan 8.150 nan 0.000 0.443 428 G N -0.438 108.331 108.800 -0.052 0.000 2.459 428 G HA2 -0.321 3.639 3.960 0.000 0.000 0.217 428 G HA3 -0.321 3.639 3.960 0.000 0.000 0.217 428 G C 1.462 176.344 174.900 -0.029 0.000 1.183 428 G CA 1.175 46.257 45.100 -0.030 0.000 0.776 428 G HN 0.666 nan 8.290 nan 0.000 0.552 429 E N 0.522 120.707 120.200 -0.026 0.000 2.147 429 E HA -0.174 4.176 4.350 0.000 0.000 0.199 429 E C 2.673 179.259 176.600 -0.024 0.000 1.005 429 E CA 1.240 57.629 56.400 -0.018 0.000 0.810 429 E CB -0.272 29.422 29.700 -0.011 0.000 0.736 429 E HN 0.380 nan 8.360 nan 0.000 0.460 430 A N 0.538 123.336 122.820 -0.036 0.000 1.968 430 A HA -0.054 4.266 4.320 0.000 0.000 0.217 430 A C 2.148 179.706 177.584 -0.043 0.000 1.169 430 A CA 0.664 52.678 52.037 -0.038 0.000 0.638 430 A CB -0.359 18.613 19.000 -0.047 0.000 0.812 430 A HN 0.290 nan 8.150 nan 0.000 0.446 431 L N -1.095 120.098 121.223 -0.050 0.000 2.056 431 L HA -0.132 4.208 4.340 0.000 0.000 0.207 431 L C 2.511 179.358 176.870 -0.037 0.000 1.078 431 L CA 0.928 55.735 54.840 -0.055 0.000 0.749 431 L CB -0.454 41.569 42.059 -0.060 0.000 0.901 431 L HN 0.454 nan 8.230 nan 0.000 0.433 432 L N 0.213 121.421 121.223 -0.026 0.000 1.970 432 L HA -0.278 4.062 4.340 0.000 0.000 0.212 432 L C 2.019 178.880 176.870 -0.015 0.000 1.071 432 L CA 2.041 56.871 54.840 -0.017 0.000 0.751 432 L CB -0.631 41.421 42.059 -0.012 0.000 0.889 432 L HN 0.202 nan 8.230 nan 0.000 0.432 433 D N -0.852 119.539 120.400 -0.015 0.000 2.182 433 D HA -0.169 4.471 4.640 0.000 0.000 0.201 433 D C 2.413 178.705 176.300 -0.013 0.000 0.986 433 D CA 1.432 55.425 54.000 -0.012 0.000 0.847 433 D CB -0.290 40.504 40.800 -0.010 0.000 0.942 433 D HN 0.588 nan 8.370 nan 0.000 0.467 434 S N -0.829 114.858 115.700 -0.022 0.000 2.474 434 S HA 0.024 4.494 4.470 0.000 0.000 0.235 434 S C 1.934 176.526 174.600 -0.013 0.000 0.997 434 S CA 1.223 59.409 58.200 -0.023 0.000 0.949 434 S CB -0.213 62.962 63.200 -0.042 0.000 0.766 434 S HN 0.369 nan 8.310 nan 0.000 0.517 435 G N 0.583 109.376 108.800 -0.011 0.000 2.205 435 G HA2 -0.315 3.645 3.960 0.000 0.000 0.261 435 G HA3 -0.315 3.645 3.960 0.000 0.000 0.261 435 G C 0.364 175.264 174.900 0.000 0.000 0.980 435 G CA 0.462 45.560 45.100 -0.003 0.000 0.632 435 G HN 1.695 nan 8.290 nan 0.000 0.533 436 V N -1.562 118.348 119.914 -0.007 0.000 3.139 436 V HA 0.589 4.709 4.120 0.000 0.000 0.307 436 V C 0.777 176.876 176.094 0.008 0.000 1.095 436 V CA 0.330 62.631 62.300 0.002 0.000 1.160 436 V CB 1.081 32.892 31.823 -0.020 0.000 1.003 436 V HN 0.591 nan 8.190 nan 0.000 0.489 437 R N 2.325 122.840 120.500 0.025 0.000 2.265 437 R HA 0.643 4.983 4.340 0.000 0.000 0.328 437 R C -1.338 174.984 176.300 0.037 0.000 0.969 437 R CA -0.566 55.550 56.100 0.028 0.000 0.832 437 R CB 1.411 31.731 30.300 0.033 0.000 1.139 437 R HN 0.791 nan 8.270 nan 0.000 0.457 438 V N 4.328 124.257 119.914 0.025 0.000 2.439 438 V HA 0.205 4.325 4.120 0.000 0.000 0.282 438 V C 1.124 177.238 176.094 0.033 0.000 1.039 438 V CA -0.269 62.050 62.300 0.032 0.000 0.913 438 V CB 1.446 33.277 31.823 0.014 0.000 0.983 438 V HN 1.016 nan 8.190 nan 0.000 0.460 439 T N 0.457 115.042 114.554 0.051 0.000 2.971 439 T HA 0.629 4.979 4.350 0.000 0.000 0.252 439 T C 0.342 175.063 174.700 0.034 0.000 1.022 439 T CA 0.504 62.632 62.100 0.046 0.000 0.980 439 T CB 0.629 69.536 68.868 0.066 0.000 1.044 439 T HN 1.096 nan 8.240 nan 0.000 0.501 440 A N 0.853 123.699 122.820 0.043 0.000 2.605 440 A HA 0.711 5.031 4.320 0.000 0.000 0.294 440 A C -1.304 176.280 177.584 -0.001 0.000 1.062 440 A CA -0.469 51.564 52.037 -0.007 0.000 0.682 440 A CB 1.613 20.652 19.000 0.064 0.000 1.278 440 A HN 1.159 nan 8.150 nan 0.000 0.410 441 V N -0.813 119.012 119.914 -0.148 0.000 2.638 441 V HA 0.942 5.062 4.120 0.000 0.000 0.306 441 V C -1.469 174.448 176.094 -0.294 0.000 1.052 441 V CA -0.818 61.430 62.300 -0.086 0.000 0.885 441 V CB 1.077 32.863 31.823 -0.060 0.000 0.999 441 V HN 0.773 nan 8.190 nan 0.000 0.424 442 F N 3.255 123.148 119.950 -0.095 0.000 2.507 442 F HA 0.981 5.508 4.527 0.000 0.000 0.327 442 F C 0.547 176.301 175.800 -0.076 0.000 1.068 442 F CA -0.078 57.841 58.000 -0.134 0.000 0.965 442 F CB 2.349 41.273 39.000 -0.127 0.000 1.192 442 F HN 1.001 nan 8.300 nan 0.000 0.476 443 A N 0.953 123.827 122.820 0.091 0.000 2.520 443 A HA 0.591 4.912 4.320 0.000 0.000 0.298 443 A C -0.525 177.093 177.584 0.056 0.000 1.051 443 A CA -0.763 51.307 52.037 0.055 0.000 0.690 443 A CB 1.388 20.394 19.000 0.010 0.000 1.281 443 A HN 0.738 nan 8.150 nan 0.000 0.402 444 S N 2.353 118.098 115.700 0.074 0.000 2.563 444 S HA 0.227 4.697 4.470 0.000 0.000 0.284 444 S C -0.978 173.620 174.600 -0.003 0.000 1.331 444 S CA -0.048 58.233 58.200 0.135 0.000 1.047 444 S CB 0.450 63.822 63.200 0.286 0.000 0.859 444 S HN 0.506 nan 8.310 nan 0.000 0.514 445 P HA 0.062 nan 4.420 nan 0.000 0.230 445 P C 0.340 177.420 177.300 -0.367 0.000 1.158 445 P CA 0.575 63.365 63.100 -0.517 0.000 0.769 445 P CB -0.449 30.494 31.700 -1.262 0.000 0.807 446 A N 0.499 123.315 122.820 -0.008 0.000 2.540 446 A HA 0.007 4.327 4.320 0.000 0.000 0.239 446 A C 1.373 179.027 177.584 0.117 0.000 1.061 446 A CA -0.296 51.921 52.037 0.300 0.000 0.758 446 A CB -0.304 19.055 19.000 0.600 0.000 0.991 446 A HN 0.095 nan 8.150 nan 0.000 0.502 447 L N 3.241 124.543 121.223 0.132 0.000 2.042 447 L HA -0.225 4.115 4.340 0.000 0.000 0.210 447 L C 2.699 179.594 176.870 0.041 0.000 1.076 447 L CA 2.661 57.531 54.840 0.049 0.000 0.749 447 L CB -0.616 41.511 42.059 0.114 0.000 0.893 447 L HN 0.888 nan 8.230 nan 0.000 0.432 448 R N -1.655 118.854 120.500 0.015 0.000 2.127 448 R HA -0.155 4.186 4.340 0.000 0.000 0.238 448 R C 2.150 178.443 176.300 -0.012 0.000 1.134 448 R CA 1.675 57.740 56.100 -0.058 0.000 0.975 448 R CB -1.714 28.408 30.300 -0.296 0.000 0.865 448 R HN 0.420 nan 8.270 nan 0.000 0.447 449 C N 0.645 119.928 119.300 -0.028 0.000 2.500 449 C HA 0.069 4.529 4.460 0.000 0.000 0.279 449 C C 2.820 177.831 174.990 0.036 0.000 1.288 449 C CA 0.168 59.185 59.018 -0.002 0.000 1.710 449 C CB -0.351 27.346 27.740 -0.072 0.000 2.052 449 C HN 0.346 nan 8.230 nan 0.000 0.488 450 V N 0.878 120.801 119.914 0.014 0.000 2.343 450 V HA -0.268 3.852 4.120 0.000 0.000 0.247 450 V C 2.451 178.654 176.094 0.182 0.000 1.051 450 V CA 1.865 64.178 62.300 0.022 0.000 1.036 450 V CB -0.913 30.819 31.823 -0.151 0.000 0.654 450 V HN 0.617 nan 8.190 nan 0.000 0.451 451 Q N -0.314 119.618 119.800 0.221 0.000 2.084 451 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 451 Q C 2.381 178.503 176.000 0.205 0.000 0.978 451 Q CA 2.130 58.127 55.803 0.324 0.000 0.844 451 Q CB -0.433 28.496 28.738 0.319 0.000 0.898 451 Q HN 0.643 nan 8.270 nan 0.000 0.426 452 T N 1.073 115.737 114.554 0.184 0.000 2.674 452 T HA -0.195 4.155 4.350 0.000 0.000 0.265 452 T C 1.965 176.724 174.700 0.097 0.000 1.039 452 T CA 1.291 63.488 62.100 0.161 0.000 1.150 452 T CB -0.471 68.472 68.868 0.124 0.000 0.864 452 T HN 0.427 nan 8.240 nan 0.000 0.427 453 A N 1.868 124.730 122.820 0.069 0.000 1.903 453 A HA -0.273 4.047 4.320 0.000 0.000 0.219 453 A C 2.221 179.807 177.584 0.003 0.000 1.191 453 A CA 2.402 54.460 52.037 0.035 0.000 0.638 453 A CB -0.732 18.288 19.000 0.033 0.000 0.823 453 A HN 0.511 nan 8.150 nan 0.000 0.451 454 K N -1.458 118.928 120.400 -0.024 0.000 2.009 454 K HA -0.238 4.082 4.320 0.000 0.000 0.210 454 K C 2.008 178.471 176.600 -0.228 0.000 1.049 454 K CA 1.760 57.938 56.287 -0.182 0.000 0.929 454 K CB -0.352 31.918 32.500 -0.383 0.000 0.714 454 K HN 0.701 nan 8.250 nan 0.000 0.440 455 H N 0.318 119.381 119.070 -0.012 0.000 2.423 455 H HA -0.051 4.505 4.556 0.000 0.000 0.297 455 H C 2.271 177.584 175.328 -0.025 0.000 1.075 455 H CA 1.333 57.367 56.048 -0.023 0.000 1.342 455 H CB -0.140 29.616 29.762 -0.010 0.000 1.395 455 H HN 0.254 nan 8.280 nan 0.000 0.530 456 I N 0.658 121.275 120.570 0.078 0.000 2.179 456 I HA -0.276 3.894 4.170 0.000 0.000 0.242 456 I C 2.454 178.575 176.117 0.006 0.000 1.088 456 I CA 1.027 62.344 61.300 0.028 0.000 1.357 456 I CB -0.285 37.721 38.000 0.011 0.000 1.051 456 I HN 0.109 nan 8.210 nan 0.000 0.409 457 L N 0.274 121.491 121.223 -0.011 0.000 2.046 457 L HA -0.228 4.112 4.340 0.000 0.000 0.208 457 L C 2.509 179.366 176.870 -0.022 0.000 1.077 457 L CA 1.514 56.340 54.840 -0.025 0.000 0.747 457 L CB -0.611 41.424 42.059 -0.041 0.000 0.896 457 L HN 0.256 nan 8.230 nan 0.000 0.432 458 E N -0.310 119.876 120.200 -0.023 0.000 2.118 458 E HA -0.222 4.128 4.350 0.000 0.000 0.195 458 E C 2.016 178.620 176.600 0.006 0.000 0.992 458 E CA 1.054 57.448 56.400 -0.010 0.000 0.804 458 E CB 0.059 29.763 29.700 0.006 0.000 0.741 458 E HN 0.412 nan 8.360 nan 0.000 0.458 459 E N 0.037 120.245 120.200 0.015 0.000 2.299 459 E HA -0.072 4.278 4.350 0.000 0.000 0.193 459 E C 1.714 178.313 176.600 -0.001 0.000 0.998 459 E CA 0.281 56.687 56.400 0.010 0.000 0.851 459 E CB 0.150 29.856 29.700 0.010 0.000 0.795 459 E HN 0.151 nan 8.360 nan 0.000 0.492 460 L N 0.760 121.980 121.223 -0.006 0.000 2.492 460 L HA 0.066 4.406 4.340 0.000 0.000 0.223 460 L C 0.257 177.122 176.870 -0.009 0.000 1.132 460 L CA 0.884 55.718 54.840 -0.010 0.000 0.850 460 L CB -0.413 41.638 42.059 -0.013 0.000 0.966 460 L HN -0.009 nan 8.230 nan 0.000 0.454 461 K N -0.999 119.395 120.400 -0.009 0.000 3.161 461 K HA -0.195 4.125 4.320 0.000 0.000 0.270 461 K C 0.410 177.002 176.600 -0.014 0.000 1.115 461 K CA 0.447 56.728 56.287 -0.010 0.000 0.789 461 K CB -1.670 30.826 32.500 -0.007 0.000 1.256 461 K HN 0.273 nan 8.250 nan 0.000 0.492 462 L N -0.244 120.968 121.223 -0.019 0.000 3.135 462 L HA 0.041 4.381 4.340 0.000 0.000 0.279 462 L C 2.091 178.943 176.870 -0.030 0.000 1.200 462 L CA -0.347 54.481 54.840 -0.021 0.000 1.016 462 L CB 0.210 42.258 42.059 -0.019 0.000 1.391 462 L HN 0.246 nan 8.230 nan 0.000 0.588 463 E N 1.750 121.928 120.200 -0.037 0.000 2.219 463 E HA -0.258 4.092 4.350 0.000 0.000 0.198 463 E C 1.180 177.754 176.600 -0.044 0.000 0.998 463 E CA 1.508 57.878 56.400 -0.051 0.000 0.818 463 E CB -0.021 29.638 29.700 -0.069 0.000 0.741 463 E HN 0.509 nan 8.360 nan 0.000 0.477 464 K N 0.430 120.810 120.400 -0.033 0.000 2.168 464 K HA 0.067 4.387 4.320 0.000 0.000 0.201 464 K C 2.344 178.930 176.600 -0.022 0.000 1.049 464 K CA 0.499 56.771 56.287 -0.026 0.000 0.974 464 K CB 0.088 32.576 32.500 -0.021 0.000 0.792 464 K HN -0.015 nan 8.250 nan 0.000 0.463 465 K N 1.089 121.476 120.400 -0.021 0.000 2.025 465 K HA -0.037 4.284 4.320 0.000 0.000 0.207 465 K C 0.359 176.944 176.600 -0.025 0.000 1.049 465 K CA 0.848 57.124 56.287 -0.018 0.000 0.933 465 K CB 0.097 32.589 32.500 -0.014 0.000 0.714 465 K HN 0.002 nan 8.250 nan 0.000 0.438 466 L N 1.767 122.970 121.223 -0.033 0.000 2.334 466 L HA 0.319 4.659 4.340 0.000 0.000 0.275 466 L C -0.612 176.221 176.870 -0.061 0.000 1.036 466 L CA -0.832 53.978 54.840 -0.049 0.000 0.807 466 L CB 1.769 43.797 42.059 -0.053 0.000 1.231 466 L HN -0.048 nan 8.230 nan 0.000 0.438 467 K N 2.780 123.130 120.400 -0.083 0.000 2.182 467 K HA 0.541 4.861 4.320 0.000 0.000 0.262 467 K C -0.786 175.728 176.600 -0.144 0.000 0.957 467 K CA -0.489 55.747 56.287 -0.086 0.000 0.842 467 K CB 2.070 34.529 32.500 -0.069 0.000 1.099 467 K HN 0.393 nan 8.250 nan 0.000 0.438 468 I N 3.413 123.916 120.570 -0.113 0.000 2.533 468 I HA 0.051 4.221 4.170 0.000 0.000 0.284 468 I C 0.255 176.230 176.117 -0.237 0.000 1.109 468 I CA 0.036 61.244 61.300 -0.153 0.000 1.412 468 I CB 0.389 38.357 38.000 -0.053 0.000 1.396 468 I HN 0.318 nan 8.210 nan 0.000 0.543 469 R N 5.719 125.951 120.500 -0.447 0.000 2.198 469 R HA 0.405 4.745 4.340 0.000 0.000 0.339 469 R C -0.951 175.120 176.300 -0.380 0.000 1.020 469 R CA -0.687 55.030 56.100 -0.639 0.000 0.864 469 R CB 1.190 30.625 30.300 -1.442 0.000 1.105 469 R HN 0.366 nan 8.270 nan 0.000 0.463 470 V N 3.255 123.086 119.914 -0.137 0.000 2.455 470 V HA 0.040 4.160 4.120 0.000 0.000 0.273 470 V C 0.263 176.434 176.094 0.129 0.000 1.045 470 V CA 0.060 62.350 62.300 -0.017 0.000 0.976 470 V CB 1.006 32.812 31.823 -0.028 0.000 0.993 470 V HN 0.637 nan 8.190 nan 0.000 0.475 471 E N 8.093 128.379 120.200 0.144 0.000 2.346 471 E HA 0.415 4.765 4.350 0.000 0.000 0.239 471 E C -2.164 174.525 176.600 0.147 0.000 0.943 471 E CA -2.354 54.196 56.400 0.250 0.000 0.751 471 E CB 1.788 31.676 29.700 0.313 0.000 1.241 471 E HN 0.277 nan 8.360 nan 0.000 0.423 472 P HA -0.093 nan 4.420 nan 0.000 0.218 472 P C 1.150 178.555 177.300 0.175 0.000 1.146 472 P CA 1.379 64.516 63.100 0.063 0.000 0.813 472 P CB 0.317 32.034 31.700 0.028 0.000 0.778 473 G N 0.315 109.202 108.800 0.145 0.000 2.501 473 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 473 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 473 G C 1.120 176.098 174.900 0.131 0.000 1.114 473 G CA 0.507 45.678 45.100 0.119 0.000 0.757 473 G HN 0.457 nan 8.290 nan 0.000 0.559 474 I N -3.263 117.417 120.570 0.183 0.000 3.877 474 I HA 0.509 4.679 4.170 0.000 0.000 0.332 474 I C 0.359 176.698 176.117 0.370 0.000 1.525 474 I CA -1.168 60.255 61.300 0.205 0.000 1.146 474 I CB -0.011 38.072 38.000 0.139 0.000 1.137 474 I HN -0.111 nan 8.210 nan 0.000 0.424 475 F N 2.894 122.993 119.950 0.248 0.000 2.435 475 F HA 0.334 4.861 4.527 0.000 0.000 0.316 475 F C 1.141 177.136 175.800 0.324 0.000 1.220 475 F CA -0.199 57.987 58.000 0.311 0.000 1.241 475 F CB 0.554 39.693 39.000 0.231 0.000 1.234 475 F HN 0.134 nan 8.300 nan 0.000 0.569 476 E N 2.438 121.887 120.200 -1.252 0.000 2.459 476 E HA -0.094 4.256 4.350 0.000 0.000 0.264 476 E C -1.245 175.193 176.600 -0.270 0.000 1.055 476 E CA -0.068 55.745 56.400 -0.978 0.000 0.957 476 E CB 0.115 28.922 29.700 -1.488 0.000 0.952 476 E HN 0.500 nan 8.360 nan 0.000 0.448 477 W N 6.599 127.637 121.300 -0.437 0.000 2.489 477 W HA -0.029 4.631 4.660 0.000 0.000 0.327 477 W C 0.485 176.844 176.519 -0.268 0.000 1.436 477 W CA -0.546 56.410 57.345 -0.649 0.000 1.315 477 W CB -0.023 28.693 29.460 -1.239 0.000 1.373 477 W HN 0.636 nan 8.180 nan 0.000 0.557 478 M N 4.846 124.544 119.600 0.163 0.000 2.192 478 M HA -0.285 4.195 4.480 0.000 0.000 0.259 478 M C 1.907 178.049 176.300 -0.263 0.000 1.071 478 M CA 1.952 57.290 55.300 0.064 0.000 1.082 478 M CB -1.323 31.380 32.600 0.171 0.000 1.373 478 M HN 0.552 nan 8.290 nan 0.000 0.408 479 K N -0.026 119.853 120.400 -0.867 0.000 2.032 479 K HA -0.179 4.141 4.320 0.000 0.000 0.209 479 K C 1.732 177.915 176.600 -0.695 0.000 1.048 479 K CA 1.481 57.126 56.287 -1.070 0.000 0.927 479 K CB -0.348 30.818 32.500 -2.224 0.000 0.712 479 K HN 0.349 nan 8.250 nan 0.000 0.441 480 W N 1.849 122.797 121.300 -0.587 0.000 2.584 480 W HA 0.078 4.738 4.660 0.000 0.000 0.264 480 W C 0.540 176.950 176.519 -0.182 0.000 1.264 480 W CA 0.176 57.329 57.345 -0.320 0.000 1.306 480 W CB -0.310 29.008 29.460 -0.237 0.000 1.110 480 W HN 0.122 nan 8.180 nan 0.000 0.606 481 E N -0.190 120.034 120.200 0.040 0.000 2.790 481 E HA 0.487 4.837 4.350 0.000 0.000 0.256 481 E C -0.092 176.538 176.600 0.049 0.000 1.246 481 E CA -0.269 56.183 56.400 0.087 0.000 1.041 481 E CB 0.470 30.289 29.700 0.197 0.000 1.272 481 E HN -0.237 nan 8.360 nan 0.000 0.603 482 A N 0.452 123.314 122.820 0.069 0.000 2.281 482 A HA 0.441 4.761 4.320 0.000 0.000 0.329 482 A C 0.361 177.953 177.584 0.014 0.000 1.122 482 A CA -0.325 51.729 52.037 0.029 0.000 0.850 482 A CB 0.455 19.473 19.000 0.028 0.000 1.207 482 A HN 0.580 nan 8.150 nan 0.000 0.495 483 S N 0.394 116.091 115.700 -0.006 0.000 2.611 483 S HA 0.042 4.512 4.470 0.000 0.000 0.252 483 S C 1.187 175.767 174.600 -0.033 0.000 1.369 483 S CA 0.582 58.774 58.200 -0.013 0.000 0.975 483 S CB 0.319 63.509 63.200 -0.015 0.000 0.937 483 S HN 0.812 nan 8.310 nan 0.000 0.584 484 K N 0.462 120.840 120.400 -0.036 0.000 2.026 484 K HA -0.111 4.209 4.320 0.000 0.000 0.208 484 K C 2.222 178.777 176.600 -0.076 0.000 1.048 484 K CA 1.311 57.559 56.287 -0.065 0.000 0.929 484 K CB -0.935 31.538 32.500 -0.044 0.000 0.713 484 K HN 0.775 nan 8.250 nan 0.000 0.439 485 A N 0.500 123.290 122.820 -0.051 0.000 2.178 485 A HA -0.091 4.229 4.320 0.000 0.000 0.218 485 A C 1.597 179.150 177.584 -0.052 0.000 1.157 485 A CA 1.855 53.864 52.037 -0.048 0.000 0.689 485 A CB -0.467 18.513 19.000 -0.032 0.000 0.787 485 A HN 0.594 nan 8.150 nan 0.000 0.465 486 T N -3.925 110.597 114.554 -0.053 0.000 3.145 486 T HA 0.532 4.882 4.350 0.000 0.000 0.281 486 T C -0.311 174.350 174.700 -0.065 0.000 1.003 486 T CA -0.197 61.877 62.100 -0.044 0.000 0.901 486 T CB -0.061 68.795 68.868 -0.019 0.000 1.112 486 T HN 0.357 nan 8.240 nan 0.000 0.535 487 L N 1.029 122.179 121.223 -0.122 0.000 2.505 487 L HA 0.775 5.115 4.340 0.000 0.000 0.266 487 L C -1.171 175.471 176.870 -0.379 0.000 0.954 487 L CA -0.073 54.638 54.840 -0.215 0.000 0.852 487 L CB 2.321 44.264 42.059 -0.194 0.000 1.282 487 L HN 0.204 nan 8.230 nan 0.000 0.403 488 T N 3.647 117.940 114.554 -0.434 0.000 2.912 488 T HA 0.756 5.106 4.350 0.000 0.000 0.299 488 T C -1.115 173.280 174.700 -0.510 0.000 1.052 488 T CA -0.228 61.593 62.100 -0.465 0.000 0.996 488 T CB 0.572 69.300 68.868 -0.234 0.000 1.070 488 T HN 0.284 nan 8.240 nan 0.000 0.465 489 F N 2.348 122.226 119.950 -0.121 0.000 2.497 489 F HA 0.681 5.208 4.527 0.000 0.000 0.331 489 F C 0.233 175.963 175.800 -0.116 0.000 1.060 489 F CA -1.426 56.503 58.000 -0.119 0.000 0.989 489 F CB 0.559 39.479 39.000 -0.133 0.000 1.245 489 F HN 0.373 nan 8.300 nan 0.000 0.486 490 L N 0.955 122.233 121.223 0.091 0.000 2.506 490 L HA 0.164 4.504 4.340 0.000 0.000 0.281 490 L C 0.836 177.712 176.870 0.010 0.000 1.228 490 L CA 0.257 55.092 54.840 -0.008 0.000 0.850 490 L CB 0.107 42.120 42.059 -0.075 0.000 1.110 490 L HN 0.810 nan 8.230 nan 0.000 0.496 491 T N -0.240 114.309 114.554 -0.008 0.000 2.899 491 T HA 0.347 4.698 4.350 0.000 0.000 0.284 491 T C 1.386 176.076 174.700 -0.016 0.000 1.004 491 T CA -0.809 61.291 62.100 -0.001 0.000 1.043 491 T CB 0.630 69.499 68.868 0.001 0.000 1.013 491 T HN 0.343 nan 8.240 nan 0.000 0.518 492 L N 1.148 122.366 121.223 -0.007 0.000 2.021 492 L HA -0.128 4.212 4.340 0.000 0.000 0.215 492 L C 2.717 179.590 176.870 0.006 0.000 1.074 492 L CA 1.886 56.723 54.840 -0.005 0.000 0.760 492 L CB -1.234 40.832 42.059 0.012 0.000 0.889 492 L HN 0.725 nan 8.230 nan 0.000 0.433 493 E N -0.029 120.177 120.200 0.010 0.000 2.049 493 E HA -0.233 4.117 4.350 0.000 0.000 0.198 493 E C 2.140 178.753 176.600 0.023 0.000 1.007 493 E CA 1.612 58.023 56.400 0.018 0.000 0.809 493 E CB -0.376 29.333 29.700 0.014 0.000 0.749 493 E HN 0.540 nan 8.360 nan 0.000 0.450 494 E N 0.430 120.636 120.200 0.011 0.000 2.085 494 E HA -0.180 4.170 4.350 0.000 0.000 0.194 494 E C 2.185 178.801 176.600 0.027 0.000 0.994 494 E CA 0.933 57.342 56.400 0.014 0.000 0.801 494 E CB -0.215 29.479 29.700 -0.009 0.000 0.743 494 E HN 0.231 nan 8.360 nan 0.000 0.453 495 L N 0.753 121.968 121.223 -0.013 0.000 2.027 495 L HA -0.185 4.155 4.340 0.000 0.000 0.206 495 L C 2.566 179.535 176.870 0.165 0.000 1.074 495 L CA 1.039 55.865 54.840 -0.023 0.000 0.745 495 L CB -0.346 41.616 42.059 -0.161 0.000 0.898 495 L HN 0.014 nan 8.230 nan 0.000 0.433 496 K N 0.689 121.150 120.400 0.102 0.000 2.074 496 K HA -0.223 4.097 4.320 0.000 0.000 0.209 496 K C 1.913 178.574 176.600 0.103 0.000 1.048 496 K CA 1.658 58.005 56.287 0.101 0.000 0.926 496 K CB -0.092 32.443 32.500 0.058 0.000 0.713 496 K HN 0.306 nan 8.250 nan 0.000 0.444 497 E N -1.066 119.189 120.200 0.091 0.000 2.107 497 E HA -0.072 4.278 4.350 0.000 0.000 0.191 497 E C 1.495 178.164 176.600 0.116 0.000 0.982 497 E CA 0.903 57.353 56.400 0.083 0.000 0.809 497 E CB -0.063 29.675 29.700 0.064 0.000 0.756 497 E HN 0.395 nan 8.360 nan 0.000 0.459 498 A N 1.268 124.197 122.820 0.181 0.000 2.235 498 A HA -0.034 4.286 4.320 0.000 0.000 0.208 498 A C 0.632 178.370 177.584 0.256 0.000 1.172 498 A CA 0.572 52.763 52.037 0.258 0.000 0.786 498 A CB -0.345 18.865 19.000 0.350 0.000 0.804 498 A HN 0.370 nan 8.150 nan 0.000 0.479 499 N N -2.464 116.349 118.700 0.188 0.000 2.924 499 N HA -0.159 4.581 4.740 0.000 0.000 0.246 499 N C -1.267 174.177 175.510 -0.109 0.000 1.120 499 N CA 0.382 53.447 53.050 0.026 0.000 0.691 499 N CB -2.260 36.193 38.487 -0.056 0.000 1.036 499 N HN 0.242 nan 8.380 nan 0.000 0.557 500 F N 0.616 120.552 119.950 -0.023 0.000 2.402 500 F HA 0.370 4.897 4.527 0.000 0.000 0.355 500 F C 1.073 176.850 175.800 -0.038 0.000 1.123 500 F CA -1.090 56.885 58.000 -0.042 0.000 1.021 500 F CB 1.195 40.172 39.000 -0.039 0.000 1.160 500 F HN 0.091 nan 8.300 nan 0.000 0.451 501 N N 3.748 122.490 118.700 0.071 0.000 2.892 501 N HA 0.095 4.835 4.740 0.000 0.000 0.300 501 N C -0.652 174.877 175.510 0.032 0.000 1.211 501 N CA -0.157 52.913 53.050 0.033 0.000 1.158 501 N CB -0.208 38.273 38.487 -0.010 0.000 1.455 501 N HN 0.362 nan 8.380 nan 0.000 0.524 502 V N -0.556 119.389 119.914 0.053 0.000 2.834 502 V HA 0.311 4.431 4.120 0.000 0.000 0.301 502 V C 0.600 176.694 176.094 -0.001 0.000 1.066 502 V CA -1.023 61.287 62.300 0.017 0.000 1.052 502 V CB 1.268 33.103 31.823 0.020 0.000 1.021 502 V HN 0.308 nan 8.190 nan 0.000 0.480 503 D N 2.475 122.861 120.400 -0.024 0.000 2.352 503 D HA 0.216 4.856 4.640 0.000 0.000 0.245 503 D C 0.895 177.223 176.300 0.047 0.000 1.224 503 D CA 0.102 54.103 54.000 0.001 0.000 0.879 503 D CB 1.143 41.928 40.800 -0.025 0.000 1.057 503 D HN 0.667 nan 8.370 nan 0.000 0.491 504 L N 2.690 123.937 121.223 0.039 0.000 2.465 504 L HA -0.040 4.300 4.340 0.000 0.000 0.224 504 L C 1.380 178.279 176.870 0.049 0.000 1.145 504 L CA 0.543 55.408 54.840 0.041 0.000 0.834 504 L CB 0.108 42.184 42.059 0.028 0.000 0.944 504 L HN 0.288 nan 8.230 nan 0.000 0.451 505 D N -1.418 119.019 120.400 0.061 0.000 2.355 505 D HA -0.055 4.585 4.640 0.000 0.000 0.206 505 D C 0.495 176.838 176.300 0.072 0.000 1.010 505 D CA 0.038 54.070 54.000 0.053 0.000 0.875 505 D CB 0.219 41.046 40.800 0.044 0.000 0.966 505 D HN 0.119 nan 8.370 nan 0.000 0.512 506 Y N 2.966 123.261 120.300 -0.008 0.000 2.729 506 Y HA -0.042 4.508 4.550 0.000 0.000 0.331 506 Y C 0.313 176.225 175.900 0.019 0.000 1.208 506 Y CA 0.089 58.191 58.100 0.003 0.000 1.521 506 Y CB 0.209 38.658 38.460 -0.019 0.000 1.233 506 Y HN -0.330 nan 8.280 nan 0.000 0.539 507 R N 8.821 128.962 120.500 -0.597 0.000 2.205 507 R HA 0.244 4.584 4.340 0.000 0.000 0.342 507 R C -2.351 173.503 176.300 -0.744 0.000 1.058 507 R CA -1.860 53.953 56.100 -0.478 0.000 0.904 507 R CB 0.408 30.550 30.300 -0.264 0.000 1.089 507 R HN 0.530 nan 8.270 nan 0.000 0.471 508 P HA -0.012 nan 4.420 nan 0.000 0.268 508 P C 0.134 177.365 177.300 -0.115 0.000 1.205 508 P CA 0.110 63.094 63.100 -0.194 0.000 0.771 508 P CB 1.060 32.781 31.700 0.036 0.000 0.858 509 A N 2.990 125.800 122.820 -0.017 0.000 2.125 509 A HA -0.039 4.281 4.320 0.000 0.000 0.219 509 A C 0.889 178.473 177.584 0.001 0.000 1.156 509 A CA 1.220 53.252 52.037 -0.009 0.000 0.671 509 A CB -0.662 18.349 19.000 0.018 0.000 0.794 509 A HN 0.528 nan 8.150 nan 0.000 0.459 510 L N -0.472 120.767 121.223 0.026 0.000 2.596 510 L HA 0.469 4.809 4.340 0.000 0.000 0.265 510 L C -3.036 173.859 176.870 0.043 0.000 0.962 510 L CA -1.891 52.969 54.840 0.033 0.000 0.891 510 L CB 2.146 44.235 42.059 0.050 0.000 1.248 510 L HN -0.174 nan 8.230 nan 0.000 0.410 511 P HA 0.273 nan 4.420 nan 0.000 0.272 511 P C 0.128 177.459 177.300 0.052 0.000 1.223 511 P CA -0.430 62.688 63.100 0.031 0.000 0.784 511 P CB 0.592 32.300 31.700 0.015 0.000 0.923 512 R N 1.567 122.105 120.500 0.064 0.000 2.113 512 R HA -0.225 4.115 4.340 0.000 0.000 0.244 512 R C 1.613 177.966 176.300 0.088 0.000 1.142 512 R CA 2.331 58.498 56.100 0.112 0.000 0.953 512 R CB -2.240 28.157 30.300 0.163 0.000 0.860 512 R HN 0.586 nan 8.270 nan 0.000 0.438 513 C N -0.101 119.229 119.300 0.050 0.000 2.472 513 C HA 0.257 4.717 4.460 0.000 0.000 0.278 513 C C 2.292 177.300 174.990 0.030 0.000 1.447 513 C CA -0.058 58.976 59.018 0.026 0.000 1.773 513 C CB -0.633 27.115 27.740 0.013 0.000 1.793 513 C HN 0.392 nan 8.230 nan 0.000 0.544 514 S N 0.854 116.579 115.700 0.041 0.000 2.522 514 S HA 0.197 4.667 4.470 0.000 0.000 0.227 514 S C 0.613 175.250 174.600 0.061 0.000 0.986 514 S CA 0.142 58.367 58.200 0.041 0.000 0.929 514 S CB -0.363 62.858 63.200 0.036 0.000 0.769 514 S HN 0.663 nan 8.310 nan 0.000 0.529 515 L N 2.533 123.806 121.223 0.082 0.000 2.433 515 L HA 0.182 4.522 4.340 0.000 0.000 0.275 515 L C 0.027 176.953 176.870 0.094 0.000 1.128 515 L CA 0.260 55.171 54.840 0.118 0.000 0.875 515 L CB 0.137 42.290 42.059 0.156 0.000 1.171 515 L HN 0.166 nan 8.230 nan 0.000 0.463 516 M N 6.810 126.472 119.600 0.103 0.000 2.077 516 M HA 0.204 4.684 4.480 0.000 0.000 0.348 516 M C -1.489 174.864 176.300 0.088 0.000 1.252 516 M CA -1.596 53.751 55.300 0.078 0.000 1.096 516 M CB 1.096 33.739 32.600 0.070 0.000 1.568 516 M HN 0.276 nan 8.290 nan 0.000 0.456 517 P HA -0.003 nan 4.420 nan 0.000 0.274 517 P C 0.095 177.410 177.300 0.025 0.000 1.370 517 P CA 0.633 63.759 63.100 0.043 0.000 0.760 517 P CB 0.007 31.716 31.700 0.014 0.000 1.308 518 A N -0.575 122.272 122.820 0.044 0.000 2.504 518 A HA 0.143 4.463 4.320 0.000 0.000 0.263 518 A C 0.491 178.123 177.584 0.081 0.000 0.885 518 A CA -0.426 51.632 52.037 0.034 0.000 1.086 518 A CB -0.312 18.702 19.000 0.024 0.000 1.203 518 A HN 0.252 nan 8.150 nan 0.000 0.496 519 E N 1.207 121.488 120.200 0.135 0.000 2.413 519 E HA 0.365 4.715 4.350 0.000 0.000 0.263 519 E C 0.409 177.193 176.600 0.306 0.000 1.015 519 E CA 0.344 56.864 56.400 0.199 0.000 0.916 519 E CB 0.497 30.342 29.700 0.243 0.000 0.947 519 E HN 0.412 nan 8.360 nan 0.000 0.440 520 S N 2.407 118.244 115.700 0.228 0.000 2.645 520 S HA -0.034 4.436 4.470 0.000 0.000 0.266 520 S C 0.755 175.481 174.600 0.209 0.000 1.258 520 S CA -0.534 57.823 58.200 0.261 0.000 0.990 520 S CB 0.513 63.791 63.200 0.130 0.000 0.967 520 S HN 0.694 nan 8.310 nan 0.000 0.556 521 Y N 1.501 121.795 120.300 -0.010 0.000 2.151 521 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 521 Y C 1.497 177.141 175.900 -0.426 0.000 1.166 521 Y CA 2.450 60.169 58.100 -0.636 0.000 1.163 521 Y CB -0.947 37.178 38.460 -0.560 0.000 0.974 521 Y HN 0.818 nan 8.280 nan 0.000 0.511 522 D N -0.685 119.531 120.400 -0.307 0.000 2.178 522 D HA -0.165 4.475 4.640 0.000 0.000 0.202 522 D C 2.049 178.164 176.300 -0.310 0.000 0.974 522 D CA 1.420 55.209 54.000 -0.351 0.000 0.841 522 D CB -0.118 40.601 40.800 -0.135 0.000 0.953 522 D HN 0.529 nan 8.370 nan 0.000 0.478 523 Q N -0.673 119.016 119.800 -0.185 0.000 2.083 523 Q HA -0.156 4.184 4.340 0.000 0.000 0.198 523 Q C 1.781 177.686 176.000 -0.158 0.000 0.969 523 Q CA 0.776 56.509 55.803 -0.118 0.000 0.838 523 Q CB -0.190 28.542 28.738 -0.010 0.000 0.900 523 Q HN 0.433 nan 8.270 nan 0.000 0.436 524 Y N 1.776 121.873 120.300 -0.339 0.000 2.070 524 Y HA -0.281 4.269 4.550 0.000 0.000 0.280 524 Y C 2.188 177.823 175.900 -0.442 0.000 1.148 524 Y CA 1.827 59.690 58.100 -0.395 0.000 1.125 524 Y CB -0.604 37.399 38.460 -0.762 0.000 0.975 524 Y HN -0.000 nan 8.280 nan 0.000 0.492 525 V N -0.980 118.407 119.914 -0.879 0.000 2.490 525 V HA -0.177 3.943 4.120 0.000 0.000 0.250 525 V C 2.107 177.871 176.094 -0.550 0.000 1.061 525 V CA 2.185 63.969 62.300 -0.860 0.000 1.064 525 V CB -0.969 30.335 31.823 -0.866 0.000 0.670 525 V HN 0.427 nan 8.190 nan 0.000 0.461 526 E N 2.141 122.091 120.200 -0.416 0.000 2.046 526 E HA -0.204 4.146 4.350 0.000 0.000 0.190 526 E C 2.374 178.831 176.600 -0.239 0.000 0.982 526 E CA 2.009 58.246 56.400 -0.273 0.000 0.800 526 E CB -0.475 29.106 29.700 -0.199 0.000 0.756 526 E HN 0.798 nan 8.360 nan 0.000 0.449 527 R N -0.258 120.103 120.500 -0.232 0.000 2.105 527 R HA -0.117 4.223 4.340 0.000 0.000 0.239 527 R C 2.301 178.479 176.300 -0.204 0.000 1.135 527 R CA 1.728 57.729 56.100 -0.165 0.000 0.967 527 R CB -1.215 29.032 30.300 -0.088 0.000 0.861 527 R HN 0.226 nan 8.270 nan 0.000 0.442 528 C N 0.810 119.898 119.300 -0.353 0.000 2.429 528 C HA 0.058 4.518 4.460 0.000 0.000 0.277 528 C C 3.179 178.018 174.990 -0.252 0.000 1.262 528 C CA 0.935 59.750 59.018 -0.338 0.000 1.733 528 C CB -0.990 26.423 27.740 -0.546 0.000 2.010 528 C HN 0.767 nan 8.230 nan 0.000 0.483 529 A N 0.062 122.725 122.820 -0.262 0.000 1.902 529 A HA -0.092 4.228 4.320 0.000 0.000 0.217 529 A C 2.269 179.757 177.584 -0.161 0.000 1.181 529 A CA 2.021 53.935 52.037 -0.206 0.000 0.623 529 A CB -0.702 18.180 19.000 -0.197 0.000 0.818 529 A HN 0.370 nan 8.150 nan 0.000 0.443 530 V N 0.091 119.918 119.914 -0.144 0.000 2.343 530 V HA -0.217 3.903 4.120 0.000 0.000 0.247 530 V C 2.782 178.821 176.094 -0.093 0.000 1.051 530 V CA 2.338 64.576 62.300 -0.104 0.000 1.036 530 V CB -0.717 31.055 31.823 -0.086 0.000 0.654 530 V HN 0.581 nan 8.190 nan 0.000 0.451 531 S N -0.585 115.055 115.700 -0.100 0.000 2.368 531 S HA -0.144 4.326 4.470 0.000 0.000 0.224 531 S C 2.001 176.526 174.600 -0.126 0.000 1.029 531 S CA 1.348 59.500 58.200 -0.079 0.000 0.988 531 S CB -0.317 62.851 63.200 -0.053 0.000 0.838 531 S HN 0.353 nan 8.310 nan 0.000 0.462 532 M N 1.564 121.065 119.600 -0.165 0.000 2.117 532 M HA -0.030 4.450 4.480 0.000 0.000 0.262 532 M C 2.442 178.626 176.300 -0.193 0.000 1.065 532 M CA 1.449 56.619 55.300 -0.216 0.000 1.114 532 M CB -2.228 30.229 32.600 -0.239 0.000 1.361 532 M HN 0.428 nan 8.290 nan 0.000 0.408 533 G N -0.111 108.601 108.800 -0.145 0.000 2.628 533 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 533 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 533 G C 1.401 176.258 174.900 -0.071 0.000 1.240 533 G CA 1.409 46.450 45.100 -0.098 0.000 0.792 533 G HN 0.587 nan 8.290 nan 0.000 0.593 534 Q N -0.076 119.689 119.800 -0.059 0.000 2.096 534 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 534 Q C 2.623 178.610 176.000 -0.022 0.000 0.982 534 Q CA 1.476 57.266 55.803 -0.022 0.000 0.850 534 Q CB -0.241 28.495 28.738 -0.003 0.000 0.901 534 Q HN 0.624 nan 8.270 nan 0.000 0.422 535 I N 0.335 120.832 120.570 -0.121 0.000 2.179 535 I HA -0.303 3.867 4.170 0.000 0.000 0.242 535 I C 2.166 178.196 176.117 -0.144 0.000 1.088 535 I CA 1.136 62.273 61.300 -0.273 0.000 1.357 535 I CB -0.253 37.341 38.000 -0.677 0.000 1.051 535 I HN 0.277 nan 8.210 nan 0.000 0.409 536 I N 0.901 121.396 120.570 -0.124 0.000 2.423 536 I HA -0.281 3.889 4.170 0.000 0.000 0.254 536 I C 1.607 177.761 176.117 0.062 0.000 1.151 536 I CA 1.219 62.509 61.300 -0.016 0.000 1.421 536 I CB -0.474 37.507 38.000 -0.031 0.000 1.079 536 I HN 0.324 nan 8.210 nan 0.000 0.431 537 N N -0.086 118.638 118.700 0.041 0.000 2.280 537 N HA 0.032 4.772 4.740 0.000 0.000 0.192 537 N C 0.180 175.739 175.510 0.081 0.000 1.109 537 N CA 0.337 53.423 53.050 0.060 0.000 0.855 537 N CB 0.234 38.745 38.487 0.040 0.000 0.974 537 N HN 0.196 nan 8.380 nan 0.000 0.482 538 T N 2.346 116.967 114.554 0.112 0.000 2.978 538 T HA 0.095 4.445 4.350 0.000 0.000 0.278 538 T C 0.709 175.503 174.700 0.157 0.000 0.945 538 T CA -0.198 62.005 62.100 0.171 0.000 1.070 538 T CB -0.885 68.170 68.868 0.313 0.000 0.948 538 T HN 0.453 nan 8.240 nan 0.000 0.617 539 C N 3.413 122.782 119.300 0.115 0.000 3.004 539 C HA -0.075 4.385 4.460 0.000 0.000 0.267 539 C C -1.954 173.094 174.990 0.096 0.000 1.211 539 C CA -1.933 57.142 59.018 0.095 0.000 2.485 539 C CB -2.227 25.567 27.740 0.090 0.000 1.539 539 C HN 0.586 nan 8.230 nan 0.000 0.462 540 P HA 0.310 nan 4.420 nan 0.000 0.244 540 P C 0.265 177.603 177.300 0.062 0.000 1.769 540 P CA 0.912 64.066 63.100 0.089 0.000 1.102 540 P CB 1.222 32.975 31.700 0.088 0.000 1.937 541 Q N 1.384 121.221 119.800 0.061 0.000 2.232 541 Q HA 0.030 4.370 4.340 0.000 0.000 0.167 541 Q C -0.454 175.570 176.000 0.040 0.000 0.632 541 Q CA 0.051 55.878 55.803 0.040 0.000 0.873 541 Q CB 0.059 28.818 28.738 0.036 0.000 1.172 541 Q HN 0.331 nan 8.270 nan 0.000 0.381 542 D N 2.344 122.775 120.400 0.052 0.000 2.730 542 D HA -0.138 4.502 4.640 0.000 0.000 0.225 542 D C 0.165 176.497 176.300 0.053 0.000 1.107 542 D CA 0.501 54.532 54.000 0.052 0.000 0.837 542 D CB 0.572 41.410 40.800 0.064 0.000 1.171 542 D HN 0.254 nan 8.370 nan 0.000 0.498 543 M N 2.120 121.745 119.600 0.041 0.000 2.729 543 M HA 0.235 4.715 4.480 0.000 0.000 0.229 543 M C 0.790 177.125 176.300 0.058 0.000 1.280 543 M CA -0.308 55.015 55.300 0.037 0.000 1.012 543 M CB -0.253 32.359 32.600 0.020 0.000 1.603 543 M HN 0.536 nan 8.290 nan 0.000 0.452 544 G N 0.066 108.914 108.800 0.079 0.000 2.820 544 G HA2 0.768 4.728 3.960 0.000 0.000 0.291 544 G HA3 0.768 4.728 3.960 0.000 0.000 0.291 544 G C -0.635 174.350 174.900 0.141 0.000 1.323 544 G CA -0.727 44.431 45.100 0.096 0.000 1.055 544 G HN 0.286 nan 8.290 nan 0.000 0.520 545 I N 0.483 121.142 120.570 0.148 0.000 2.365 545 I HA 0.284 4.454 4.170 0.000 0.000 0.291 545 I C 0.030 176.247 176.117 0.165 0.000 1.004 545 I CA -0.213 61.206 61.300 0.198 0.000 1.311 545 I CB 1.855 39.953 38.000 0.163 0.000 1.401 545 I HN 0.186 nan 8.210 nan 0.000 0.491 546 T N 6.893 121.568 114.554 0.200 0.000 2.794 546 T HA 0.472 4.822 4.350 0.000 0.000 0.280 546 T C -0.352 174.452 174.700 0.172 0.000 0.987 546 T CA -0.519 61.697 62.100 0.194 0.000 0.993 546 T CB 1.147 70.150 68.868 0.225 0.000 0.939 546 T HN 0.076 nan 8.240 nan 0.000 0.449 547 L N 4.233 125.550 121.223 0.155 0.000 2.276 547 L HA 0.446 4.786 4.340 0.000 0.000 0.286 547 L C -0.201 176.761 176.870 0.153 0.000 1.061 547 L CA -0.426 54.483 54.840 0.114 0.000 0.807 547 L CB 0.810 42.908 42.059 0.065 0.000 1.177 547 L HN 0.553 nan 8.230 nan 0.000 0.429 548 I N 5.211 125.842 120.570 0.102 0.000 2.388 548 I HA 0.239 4.410 4.170 0.000 0.000 0.281 548 I C -0.243 175.912 176.117 0.062 0.000 1.046 548 I CA -0.478 60.876 61.300 0.090 0.000 1.187 548 I CB 1.222 39.239 38.000 0.029 0.000 1.351 548 I HN 0.101 nan 8.210 nan 0.000 0.472 549 V N 5.651 125.602 119.914 0.062 0.000 2.368 549 V HA 0.465 4.586 4.120 0.000 0.000 0.266 549 V C 0.563 176.660 176.094 0.005 0.000 1.045 549 V CA 0.219 62.537 62.300 0.029 0.000 0.899 549 V CB 0.958 32.799 31.823 0.030 0.000 1.006 549 V HN 0.905 nan 8.190 nan 0.000 0.470 550 S N 3.222 118.906 115.700 -0.026 0.000 3.629 550 S HA 0.573 5.043 4.470 0.000 0.000 0.319 550 S C -0.800 173.690 174.600 -0.184 0.000 1.149 550 S CA -0.620 57.529 58.200 -0.086 0.000 1.099 550 S CB 1.294 64.549 63.200 0.092 0.000 1.433 550 S HN 0.778 nan 8.310 nan 0.000 0.736 551 H N 0.277 119.437 119.070 0.150 0.000 2.693 551 H HA 0.462 5.018 4.556 0.000 0.000 0.348 551 H C 1.243 176.598 175.328 0.045 0.000 1.222 551 H CA -0.387 55.735 56.048 0.123 0.000 1.270 551 H CB 0.977 30.828 29.762 0.149 0.000 1.798 551 H HN 0.525 nan 8.280 nan 0.000 0.592 552 S N 0.736 116.496 115.700 0.099 0.000 2.369 552 S HA -0.263 4.207 4.470 0.000 0.000 0.225 552 S C 2.275 176.924 174.600 0.083 0.000 1.043 552 S CA 2.235 60.437 58.200 0.003 0.000 1.074 552 S CB -0.497 62.643 63.200 -0.101 0.000 0.962 552 S HN 0.771 nan 8.310 nan 0.000 0.433 553 S N 2.502 118.321 115.700 0.199 0.000 2.402 553 S HA -0.113 4.357 4.470 0.000 0.000 0.233 553 S C 1.954 176.844 174.600 0.483 0.000 1.030 553 S CA 1.059 59.501 58.200 0.403 0.000 1.003 553 S CB -0.695 62.982 63.200 0.794 0.000 0.813 553 S HN 0.581 nan 8.310 nan 0.000 0.477 554 A N 1.573 124.616 122.820 0.371 0.000 1.972 554 A HA 0.159 4.479 4.320 0.000 0.000 0.219 554 A C 2.111 179.801 177.584 0.176 0.000 1.169 554 A CA 1.241 53.443 52.037 0.275 0.000 0.635 554 A CB -0.782 18.351 19.000 0.222 0.000 0.810 554 A HN 0.486 nan 8.150 nan 0.000 0.446 555 L N -0.498 120.810 121.223 0.143 0.000 2.349 555 L HA -0.167 4.173 4.340 0.000 0.000 0.220 555 L C 1.910 178.849 176.870 0.115 0.000 1.130 555 L CA 2.098 56.994 54.840 0.094 0.000 0.791 555 L CB -0.381 41.710 42.059 0.053 0.000 0.918 555 L HN 0.528 nan 8.230 nan 0.000 0.444 556 D N -2.005 118.514 120.400 0.199 0.000 2.615 556 D HA -0.063 4.577 4.640 0.000 0.000 0.259 556 D C 2.201 178.621 176.300 0.200 0.000 0.999 556 D CA 0.893 55.038 54.000 0.241 0.000 0.938 556 D CB 0.135 41.182 40.800 0.411 0.000 1.121 556 D HN 0.159 nan 8.370 nan 0.000 0.487 557 S N -1.109 114.747 115.700 0.260 0.000 2.515 557 S HA -0.053 4.417 4.470 0.000 0.000 0.231 557 S C 1.633 176.180 174.600 -0.088 0.000 0.987 557 S CA 0.416 58.631 58.200 0.025 0.000 0.936 557 S CB -0.419 62.778 63.200 -0.004 0.000 0.766 557 S HN 0.390 nan 8.310 nan 0.000 0.528 558 C N 1.564 120.849 119.300 -0.025 0.000 3.183 558 C HA 0.368 4.828 4.460 0.000 0.000 0.285 558 C C 2.511 177.429 174.990 -0.120 0.000 1.313 558 C CA 0.256 59.219 59.018 -0.091 0.000 1.711 558 C CB -0.704 27.002 27.740 -0.056 0.000 2.135 558 C HN 0.867 nan 8.230 nan 0.000 0.651 559 T N -2.089 112.421 114.554 -0.074 0.000 3.056 559 T HA 0.075 4.425 4.350 0.000 0.000 0.243 559 T C 1.848 176.493 174.700 -0.092 0.000 0.995 559 T CA 0.063 62.106 62.100 -0.095 0.000 1.091 559 T CB -0.224 68.625 68.868 -0.031 0.000 0.990 559 T HN 0.310 nan 8.240 nan 0.000 0.464 560 R N 2.008 122.478 120.500 -0.050 0.000 2.113 560 R HA -0.060 4.280 4.340 0.000 0.000 0.244 560 R C -0.605 175.646 176.300 -0.081 0.000 1.142 560 R CA 2.242 58.315 56.100 -0.044 0.000 0.953 560 R CB -1.594 28.693 30.300 -0.022 0.000 0.860 560 R HN 0.385 nan 8.270 nan 0.000 0.438 561 P HA -0.155 nan 4.420 nan 0.000 0.215 561 P C 1.103 178.312 177.300 -0.151 0.000 1.157 561 P CA 1.163 64.180 63.100 -0.139 0.000 0.874 561 P CB -0.026 31.569 31.700 -0.175 0.000 0.790 562 L N -1.451 119.625 121.223 -0.245 0.000 2.042 562 L HA -0.156 4.184 4.340 0.000 0.000 0.210 562 L C 2.254 179.067 176.870 -0.096 0.000 1.076 562 L CA 1.713 56.324 54.840 -0.381 0.000 0.749 562 L CB -1.562 40.050 42.059 -0.746 0.000 0.893 562 L HN -0.052 nan 8.230 nan 0.000 0.432 563 L N -0.579 120.619 121.223 -0.042 0.000 2.610 563 L HA 0.102 4.443 4.340 0.000 0.000 0.232 563 L C 1.466 178.358 176.870 0.037 0.000 1.149 563 L CA 0.485 55.352 54.840 0.044 0.000 0.872 563 L CB -0.935 41.139 42.059 0.025 0.000 0.992 563 L HN 0.522 nan 8.230 nan 0.000 0.447 564 G N 0.793 109.600 108.800 0.011 0.000 2.225 564 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 564 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 564 G C 0.189 175.086 174.900 -0.005 0.000 1.024 564 G CA 0.107 45.210 45.100 0.004 0.000 0.784 564 G HN 0.285 nan 8.290 nan 0.000 0.507 565 L N 1.022 122.237 121.223 -0.012 0.000 2.357 565 L HA 0.478 4.819 4.340 0.000 0.000 0.273 565 L C -1.191 175.665 176.870 -0.024 0.000 1.080 565 L CA -2.176 52.659 54.840 -0.009 0.000 0.803 565 L CB 1.087 43.148 42.059 0.003 0.000 1.174 565 L HN -0.008 nan 8.230 nan 0.000 0.443 566 P HA 0.241 nan 4.420 nan 0.000 0.274 566 P C -2.639 174.647 177.300 -0.024 0.000 1.231 566 P CA -1.546 61.537 63.100 -0.028 0.000 0.790 566 P CB -0.159 31.533 31.700 -0.014 0.000 0.951 567 P HA 0.086 nan 4.420 nan 0.000 0.265 567 P C 0.355 177.687 177.300 0.053 0.000 1.187 567 P CA 0.383 63.457 63.100 -0.044 0.000 0.766 567 P CB 0.333 31.953 31.700 -0.133 0.000 0.820 568 R N 1.745 122.313 120.500 0.113 0.000 2.784 568 R HA 0.044 4.384 4.340 0.000 0.000 0.266 568 R C 0.836 177.212 176.300 0.127 0.000 1.044 568 R CA -0.240 55.945 56.100 0.142 0.000 1.151 568 R CB 0.221 30.660 30.300 0.231 0.000 1.037 568 R HN 0.511 nan 8.270 nan 0.000 0.478 569 E N 1.409 121.651 120.200 0.068 0.000 2.452 569 E HA -0.129 4.221 4.350 0.000 0.000 0.261 569 E C 0.893 177.432 176.600 -0.101 0.000 0.987 569 E CA 0.049 56.450 56.400 0.003 0.000 0.926 569 E CB 0.877 30.584 29.700 0.011 0.000 0.934 569 E HN 0.693 nan 8.360 nan 0.000 0.452 570 C N 4.218 123.313 119.300 -0.341 0.000 2.385 570 C HA -0.173 4.287 4.460 0.000 0.000 0.275 570 C C 2.350 177.243 174.990 -0.162 0.000 1.207 570 C CA 1.739 60.351 59.018 -0.678 0.000 1.760 570 C CB -1.261 26.079 27.740 -0.666 0.000 2.051 570 C HN 0.875 nan 8.230 nan 0.000 0.467 571 G N -0.733 108.035 108.800 -0.052 0.000 2.421 571 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 571 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 571 G C 1.299 176.237 174.900 0.064 0.000 1.171 571 G CA 1.339 46.459 45.100 0.034 0.000 0.775 571 G HN 0.651 nan 8.290 nan 0.000 0.543 572 D N -0.579 119.855 120.400 0.057 0.000 2.182 572 D HA -0.154 4.486 4.640 0.000 0.000 0.201 572 D C 1.964 178.343 176.300 0.133 0.000 0.986 572 D CA 0.785 54.833 54.000 0.079 0.000 0.847 572 D CB -0.240 40.604 40.800 0.073 0.000 0.942 572 D HN 0.256 nan 8.370 nan 0.000 0.467 573 F N 0.622 120.578 119.950 0.010 0.000 2.128 573 F HA 0.057 4.584 4.527 0.000 0.000 0.295 573 F C 2.098 177.993 175.800 0.157 0.000 1.100 573 F CA 1.573 59.622 58.000 0.082 0.000 1.260 573 F CB -0.583 38.456 39.000 0.064 0.000 1.009 573 F HN -0.005 nan 8.300 nan 0.000 0.476 574 A N -0.046 122.850 122.820 0.127 0.000 1.930 574 A HA -0.218 4.102 4.320 0.000 0.000 0.217 574 A C 2.225 179.783 177.584 -0.042 0.000 1.175 574 A CA 1.620 53.729 52.037 0.120 0.000 0.627 574 A CB -1.048 18.189 19.000 0.395 0.000 0.815 574 A HN 0.599 nan 8.150 nan 0.000 0.443 575 Q N -0.536 119.263 119.800 -0.003 0.000 2.135 575 Q HA -0.138 4.203 4.340 0.000 0.000 0.204 575 Q C 1.910 177.871 176.000 -0.065 0.000 0.981 575 Q CA 1.629 57.416 55.803 -0.026 0.000 0.856 575 Q CB -0.212 28.530 28.738 0.005 0.000 0.902 575 Q HN 0.716 nan 8.270 nan 0.000 0.425 576 L N -0.443 120.732 121.223 -0.080 0.000 2.209 576 L HA -0.062 4.278 4.340 0.000 0.000 0.207 576 L C 2.279 179.061 176.870 -0.146 0.000 1.094 576 L CA 0.602 55.390 54.840 -0.087 0.000 0.790 576 L CB -0.225 41.809 42.059 -0.042 0.000 0.932 576 L HN 0.246 nan 8.230 nan 0.000 0.447 577 V N -1.581 118.180 119.914 -0.255 0.000 3.306 577 V HA -0.097 4.023 4.120 0.000 0.000 0.264 577 V C 2.379 178.319 176.094 -0.257 0.000 1.149 577 V CA 0.851 62.982 62.300 -0.282 0.000 1.143 577 V CB -0.809 30.757 31.823 -0.428 0.000 0.767 577 V HN 0.532 nan 8.190 nan 0.000 0.476 578 R N 1.166 121.522 120.500 -0.240 0.000 2.235 578 R HA 0.065 4.405 4.340 0.000 0.000 0.213 578 R C 1.798 178.004 176.300 -0.156 0.000 1.059 578 R CA 1.078 57.047 56.100 -0.217 0.000 0.997 578 R CB -0.592 29.592 30.300 -0.194 0.000 0.884 578 R HN 0.450 nan 8.270 nan 0.000 0.462 579 K N 1.031 121.353 120.400 -0.129 0.000 2.487 579 K HA 0.203 4.523 4.320 0.000 0.000 0.192 579 K C 0.106 176.648 176.600 -0.098 0.000 1.027 579 K CA 0.169 56.397 56.287 -0.099 0.000 1.054 579 K CB 0.254 32.709 32.500 -0.076 0.000 0.824 579 K HN 0.199 nan 8.250 nan 0.000 0.510 580 I N 3.909 124.410 120.570 -0.115 0.000 2.371 580 I HA 0.147 4.318 4.170 0.000 0.000 0.290 580 I C -1.973 174.070 176.117 -0.123 0.000 1.028 580 I CA -2.208 59.027 61.300 -0.108 0.000 1.345 580 I CB 0.609 38.547 38.000 -0.105 0.000 1.407 580 I HN -0.084 nan 8.210 nan 0.000 0.501 581 P HA 0.248 nan 4.420 nan 0.000 0.280 581 P C -0.664 176.552 177.300 -0.139 0.000 1.272 581 P CA -0.597 62.429 63.100 -0.124 0.000 0.819 581 P CB 0.779 32.409 31.700 -0.116 0.000 1.122 582 S N 1.198 116.818 115.700 -0.134 0.000 2.552 582 S HA 0.034 4.504 4.470 0.000 0.000 0.289 582 S C 1.001 175.532 174.600 -0.116 0.000 1.304 582 S CA -0.168 57.953 58.200 -0.132 0.000 1.063 582 S CB -0.499 62.658 63.200 -0.071 0.000 0.848 582 S HN 0.521 nan 8.310 nan 0.000 0.499 583 L N -0.231 120.921 121.223 -0.117 0.000 4.555 583 L HA -0.184 4.156 4.340 0.000 0.000 0.431 583 L C 1.132 177.948 176.870 -0.089 0.000 1.136 583 L CA 1.138 55.920 54.840 -0.096 0.000 0.972 583 L CB -2.654 39.346 42.059 -0.099 0.000 1.999 583 L HN 0.986 nan 8.230 nan 0.000 0.900 584 G N 0.393 109.135 108.800 -0.097 0.000 2.321 584 G HA2 0.262 4.222 3.960 0.000 0.000 0.237 584 G HA3 0.262 4.222 3.960 0.000 0.000 0.237 584 G C 0.283 175.151 174.900 -0.053 0.000 1.282 584 G CA -0.146 44.909 45.100 -0.075 0.000 0.886 584 G HN 0.226 nan 8.290 nan 0.000 0.528 585 M N 0.817 120.397 119.600 -0.033 0.000 2.602 585 M HA 0.426 4.906 4.480 0.000 0.000 0.312 585 M C -0.812 175.506 176.300 0.030 0.000 1.181 585 M CA -0.634 54.660 55.300 -0.009 0.000 0.910 585 M CB 2.803 35.385 32.600 -0.030 0.000 1.723 585 M HN 0.507 nan 8.290 nan 0.000 0.459 586 C N 3.043 122.382 119.300 0.067 0.000 2.432 586 C HA 0.669 5.129 4.460 0.000 0.000 0.334 586 C C -1.515 173.601 174.990 0.210 0.000 1.155 586 C CA -0.535 58.549 59.018 0.109 0.000 1.335 586 C CB 0.377 28.163 27.740 0.076 0.000 1.964 586 C HN 0.759 nan 8.230 nan 0.000 0.444 587 F N 5.699 125.664 119.950 0.025 0.000 2.427 587 F HA 0.711 5.238 4.527 0.000 0.000 0.346 587 F C -0.102 175.740 175.800 0.071 0.000 1.120 587 F CA -1.123 56.903 58.000 0.043 0.000 1.033 587 F CB 0.994 40.019 39.000 0.042 0.000 1.126 587 F HN 0.677 nan 8.300 nan 0.000 0.462 588 C N 5.182 124.384 119.300 -0.162 0.000 2.408 588 C HA 0.545 5.005 4.460 0.000 0.000 0.321 588 C C -0.350 174.509 174.990 -0.218 0.000 1.245 588 C CA -0.804 58.126 59.018 -0.147 0.000 1.523 588 C CB 1.272 29.029 27.740 0.029 0.000 2.178 588 C HN 0.761 nan 8.230 nan 0.000 0.488 589 E N 0.988 121.094 120.200 -0.156 0.000 2.207 589 E HA 0.329 4.679 4.350 0.000 0.000 0.270 589 E C -0.836 175.599 176.600 -0.275 0.000 0.927 589 E CA -0.438 55.847 56.400 -0.192 0.000 0.799 589 E CB 1.961 31.483 29.700 -0.297 0.000 1.172 589 E HN 0.669 nan 8.360 nan 0.000 0.404 590 E N 2.423 122.198 120.200 -0.707 0.000 2.174 590 E HA 0.065 4.415 4.350 0.000 0.000 0.282 590 E C -0.664 175.599 176.600 -0.562 0.000 0.992 590 E CA -0.573 55.141 56.400 -1.142 0.000 0.803 590 E CB 0.762 29.497 29.700 -1.608 0.000 1.090 590 E HN 0.300 nan 8.360 nan 0.000 0.396 591 N N 4.213 122.644 118.700 -0.448 0.000 2.497 591 N HA 0.005 4.745 4.740 0.000 0.000 0.268 591 N C 0.910 176.278 175.510 -0.237 0.000 1.171 591 N CA 0.023 52.914 53.050 -0.265 0.000 0.948 591 N CB 0.689 39.064 38.487 -0.186 0.000 1.069 591 N HN 0.544 nan 8.380 nan 0.000 0.460 592 R N 3.735 124.134 120.500 -0.170 0.000 2.132 592 R HA -0.211 4.129 4.340 0.000 0.000 0.233 592 R C 1.412 177.644 176.300 -0.113 0.000 1.125 592 R CA 2.104 58.125 56.100 -0.131 0.000 0.914 592 R CB -0.611 29.636 30.300 -0.090 0.000 0.845 592 R HN 0.715 nan 8.270 nan 0.000 0.431 593 E N 0.362 120.508 120.200 -0.091 0.000 2.033 593 E HA -0.105 4.245 4.350 0.000 0.000 0.189 593 E C 1.652 178.208 176.600 -0.074 0.000 0.979 593 E CA 1.220 57.578 56.400 -0.070 0.000 0.802 593 E CB -0.188 29.480 29.700 -0.053 0.000 0.763 593 E HN 0.329 nan 8.360 nan 0.000 0.449 594 D N -0.148 120.202 120.400 -0.083 0.000 2.264 594 D HA -0.009 4.631 4.640 0.000 0.000 0.208 594 D C 1.460 177.705 176.300 -0.092 0.000 0.966 594 D CA 1.186 55.142 54.000 -0.075 0.000 0.864 594 D CB -0.296 40.462 40.800 -0.070 0.000 0.933 594 D HN 0.361 nan 8.370 nan 0.000 0.499 595 G N 0.892 109.605 108.800 -0.144 0.000 2.228 595 G HA2 -0.414 3.547 3.960 0.000 0.000 0.270 595 G HA3 -0.414 3.547 3.960 0.000 0.000 0.270 595 G C 0.405 175.174 174.900 -0.218 0.000 0.976 595 G CA 1.055 46.046 45.100 -0.182 0.000 0.636 595 G HN 0.560 nan 8.290 nan 0.000 0.542 596 K N -0.724 119.583 120.400 -0.155 0.000 2.276 596 K HA 0.392 4.712 4.320 0.000 0.000 0.259 596 K C -0.407 176.073 176.600 -0.199 0.000 1.001 596 K CA -0.448 55.793 56.287 -0.076 0.000 0.927 596 K CB 0.651 33.137 32.500 -0.024 0.000 0.969 596 K HN 0.183 nan 8.250 nan 0.000 0.490 597 W N 1.024 122.292 121.300 -0.053 0.000 2.520 597 W HA 0.287 4.947 4.660 0.000 0.000 0.323 597 W C -0.646 175.829 176.519 -0.072 0.000 1.062 597 W CA -0.355 56.948 57.345 -0.070 0.000 1.215 597 W CB 1.408 30.826 29.460 -0.071 0.000 1.340 597 W HN 0.466 nan 8.180 nan 0.000 0.516 598 D N 2.853 123.319 120.400 0.110 0.000 2.375 598 D HA 0.207 4.847 4.640 0.000 0.000 0.247 598 D C -0.958 175.354 176.300 0.020 0.000 1.061 598 D CA -0.787 53.235 54.000 0.037 0.000 0.834 598 D CB 2.635 43.420 40.800 -0.025 0.000 1.247 598 D HN 0.138 nan 8.370 nan 0.000 0.489 599 L N 3.574 124.812 121.223 0.025 0.000 2.433 599 L HA 0.174 4.514 4.340 0.000 0.000 0.275 599 L C -0.333 176.542 176.870 0.010 0.000 1.128 599 L CA 0.148 54.999 54.840 0.018 0.000 0.875 599 L CB 0.354 42.434 42.059 0.034 0.000 1.171 599 L HN 0.221 nan 8.230 nan 0.000 0.463 600 V N 1.894 121.811 119.914 0.004 0.000 3.158 600 V HA 0.590 4.710 4.120 0.000 0.000 0.311 600 V C -0.112 176.078 176.094 0.161 0.000 1.181 600 V CA -1.345 60.983 62.300 0.048 0.000 1.054 600 V CB 1.690 33.511 31.823 -0.003 0.000 1.085 600 V HN 0.703 nan 8.190 nan 0.000 0.446 601 N N 1.938 120.735 118.700 0.162 0.000 2.412 601 N HA 0.199 4.939 4.740 0.000 0.000 0.258 601 N C -2.550 173.124 175.510 0.273 0.000 1.236 601 N CA -0.388 52.763 53.050 0.169 0.000 0.882 601 N CB 0.348 38.901 38.487 0.109 0.000 1.066 601 N HN 0.556 nan 8.380 nan 0.000 0.465 602 P HA 0.072 nan 4.420 nan 0.000 0.269 602 P C -1.609 175.639 177.300 -0.087 0.000 1.209 602 P CA -0.929 62.175 63.100 0.007 0.000 0.776 602 P CB 0.237 31.922 31.700 -0.026 0.000 0.876 603 P HA -0.042 nan 4.420 nan 0.000 0.237 603 P C 0.033 177.260 177.300 -0.122 0.000 1.178 603 P CA 0.871 63.857 63.100 -0.190 0.000 0.766 603 P CB 0.161 31.673 31.700 -0.313 0.000 0.876 604 V N -4.042 115.799 119.914 -0.122 0.000 2.864 604 V HA 0.623 4.744 4.120 0.000 0.000 0.314 604 V C -0.012 176.048 176.094 -0.056 0.000 1.073 604 V CA -1.720 60.532 62.300 -0.079 0.000 0.956 604 V CB 1.867 33.639 31.823 -0.085 0.000 1.023 604 V HN -0.372 nan 8.190 nan 0.000 0.435 605 K N 1.382 121.759 120.400 -0.039 0.000 2.286 605 K HA 0.352 4.672 4.320 0.000 0.000 0.256 605 K C 0.566 177.145 176.600 -0.034 0.000 0.999 605 K CA 0.465 56.735 56.287 -0.028 0.000 0.908 605 K CB 0.363 32.853 32.500 -0.017 0.000 0.981 605 K HN 1.077 nan 8.250 nan 0.000 0.500 606 T N 0.336 114.874 114.554 -0.028 0.000 2.813 606 T HA 0.315 4.665 4.350 0.000 0.000 0.297 606 T C -0.856 173.824 174.700 -0.033 0.000 1.036 606 T CA -0.563 61.516 62.100 -0.035 0.000 1.044 606 T CB 0.201 69.050 68.868 -0.032 0.000 0.993 606 T HN 0.270 nan 8.240 nan 0.000 0.535 607 L N 3.716 124.912 121.223 -0.045 0.000 2.318 607 L HA 0.546 4.886 4.340 0.000 0.000 0.277 607 L C -0.535 176.311 176.870 -0.040 0.000 1.008 607 L CA -0.003 54.822 54.840 -0.026 0.000 0.846 607 L CB 1.163 43.194 42.059 -0.047 0.000 1.220 607 L HN 0.652 nan 8.230 nan 0.000 0.423 608 T N 4.515 119.063 114.554 -0.009 0.000 2.770 608 T HA 0.734 5.084 4.350 0.000 0.000 0.283 608 T C -1.026 173.688 174.700 0.024 0.000 0.988 608 T CA -0.290 61.778 62.100 -0.053 0.000 0.957 608 T CB 0.740 69.591 68.868 -0.028 0.000 0.930 608 T HN 0.827 nan 8.240 nan 0.000 0.443 609 H N 0.002 119.094 119.070 0.038 0.000 3.014 609 H HA 0.722 5.278 4.556 0.000 0.000 0.337 609 H C -0.056 175.287 175.328 0.025 0.000 1.320 609 H CA -1.111 54.966 56.048 0.047 0.000 1.128 609 H CB 0.543 30.366 29.762 0.102 0.000 1.862 609 H HN 0.726 nan 8.280 nan 0.000 0.536 610 G N -0.121 108.833 108.800 0.256 0.000 2.547 610 G HA2 0.556 4.516 3.960 0.000 0.000 0.291 610 G HA3 0.556 4.516 3.960 0.000 0.000 0.291 610 G C -0.171 174.850 174.900 0.201 0.000 1.211 610 G CA -0.434 44.753 45.100 0.146 0.000 0.950 610 G HN 0.915 nan 8.290 nan 0.000 0.504 611 A N -0.262 122.613 122.820 0.092 0.000 2.280 611 A HA 0.542 4.862 4.320 0.000 0.000 0.268 611 A C 0.396 178.004 177.584 0.040 0.000 1.111 611 A CA -0.570 51.508 52.037 0.068 0.000 0.814 611 A CB 0.488 19.502 19.000 0.022 0.000 1.093 611 A HN 0.675 nan 8.150 nan 0.000 0.498 612 N N -0.118 118.594 118.700 0.021 0.000 2.504 612 N HA 0.307 5.047 4.740 0.000 0.000 0.280 612 N C -0.740 174.788 175.510 0.030 0.000 1.052 612 N CA -0.148 52.912 53.050 0.016 0.000 0.887 612 N CB 1.436 39.924 38.487 0.002 0.000 1.323 612 N HN 0.741 nan 8.380 nan 0.000 0.509 613 S N 1.470 117.196 115.700 0.042 0.000 2.601 613 S HA 0.219 4.689 4.470 0.000 0.000 0.271 613 S C 0.573 175.244 174.600 0.118 0.000 1.305 613 S CA -0.680 57.558 58.200 0.062 0.000 1.022 613 S CB 1.817 65.052 63.200 0.060 0.000 0.940 613 S HN 0.294 nan 8.310 nan 0.000 0.525 614 V N 2.892 122.884 119.914 0.130 0.000 2.694 614 V HA 0.336 4.456 4.120 0.000 0.000 0.306 614 V C -0.524 175.723 176.094 0.254 0.000 1.054 614 V CA 0.331 62.739 62.300 0.180 0.000 1.161 614 V CB 0.016 31.932 31.823 0.156 0.000 0.916 614 V HN 0.752 nan 8.190 nan 0.000 0.490 615 F N 6.410 126.408 119.950 0.079 0.000 2.593 615 F HA 0.719 5.246 4.527 0.000 0.000 0.320 615 F C -0.470 175.365 175.800 0.057 0.000 1.060 615 F CA -1.206 56.839 58.000 0.076 0.000 0.940 615 F CB 2.026 41.082 39.000 0.094 0.000 1.268 615 F HN 0.582 nan 8.300 nan 0.000 0.475 616 N N 3.850 121.953 118.700 -0.995 0.000 2.578 616 N HA 0.123 4.863 4.740 0.000 0.000 0.282 616 N C 0.197 174.952 175.510 -1.259 0.000 1.119 616 N CA -0.700 51.801 53.050 -0.915 0.000 0.948 616 N CB 0.471 38.656 38.487 -0.503 0.000 1.546 616 N HN 0.743 nan 8.380 nan 0.000 0.525 617 W N 3.441 123.970 121.300 -1.286 0.000 2.389 617 W HA -0.094 4.566 4.660 0.000 0.000 0.267 617 W C 0.434 176.320 176.519 -1.055 0.000 1.219 617 W CA 0.299 56.834 57.345 -1.350 0.000 1.189 617 W CB -0.493 28.423 29.460 -0.908 0.000 1.129 617 W HN 0.421 nan 8.180 nan 0.000 0.581 618 R N 0.850 120.424 120.500 -1.544 0.000 2.066 618 R HA -0.086 4.254 4.340 0.000 0.000 0.224 618 R C 0.997 176.991 176.300 -0.510 0.000 1.122 618 R CA 0.755 56.198 56.100 -1.096 0.000 0.974 618 R CB -1.273 28.360 30.300 -1.112 0.000 0.871 618 R HN 0.054 nan 8.270 nan 0.000 0.435 619 N N 1.229 119.669 118.700 -0.433 0.000 2.780 619 N HA -0.109 4.631 4.740 0.000 0.000 0.250 619 N C 0.674 176.241 175.510 0.095 0.000 1.409 619 N CA 0.184 53.141 53.050 -0.154 0.000 0.965 619 N CB -0.438 37.962 38.487 -0.145 0.000 1.314 619 N HN 0.266 nan 8.380 nan 0.000 0.526 620 W N -0.104 121.137 121.300 -0.099 0.000 2.264 620 W HA 0.025 4.685 4.660 0.000 0.000 0.315 620 W C 1.016 177.534 176.519 -0.002 0.000 1.125 620 W CA -0.270 57.078 57.345 0.004 0.000 1.193 620 W CB -0.163 29.312 29.460 0.025 0.000 1.205 620 W HN 0.015 nan 8.180 nan 0.000 0.455 621 I N 0.000 120.731 120.570 0.268 0.000 2.984 621 I HA 0.000 4.170 4.170 0.000 0.000 0.288 621 I CA 0.000 61.373 61.300 0.121 0.000 1.566 621 I CB 0.000 38.052 38.000 0.087 0.000 1.214 621 I HN 0.000 nan 8.210 nan 0.000 0.494