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 3mtr_1_A DATA FIRST_RESID 401 DATA SEQUENCE SHMYAPKLQG PVAVYTWEGN QVNITcEVFA YPSATISWFR DGQLLPSSNY DATA SEQUENCE SNIKIYNTPS ASYLEVTPDS ENDFGNYNcT AVNRIGQESL EFILVQADTP DATA SEQUENCE SSPSIDQVEP YSSTAQVQFD EPEATGGVPI LKYKAEWRAV GEEVWHSKWY DATA SEQUENCE DAKEASMEGI VTIVGLKPET TYAVRLAALN GKGLGEISAA SEFKTQP 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 401 S HA 0.000 nan 4.470 nan 0.000 0.327 401 S C 0.000 174.529 174.600 -0.119 0.000 1.055 401 S CA 0.000 58.062 58.200 -0.231 0.000 1.107 401 S CB 0.000 63.047 63.200 -0.254 0.000 0.593 402 H N 1.847 120.970 119.070 0.089 0.000 2.800 402 H HA 0.406 4.958 4.556 -0.007 0.000 0.291 402 H C -0.182 175.373 175.328 0.378 0.000 1.076 402 H CA 0.344 56.518 56.048 0.209 0.000 1.452 402 H CB 0.198 30.083 29.762 0.204 0.000 1.461 402 H HN 0.556 nan 8.280 nan 0.000 0.488 403 M N 4.008 123.848 119.600 0.400 0.000 2.367 403 M HA 0.349 4.825 4.480 -0.006 0.000 0.339 403 M C -0.821 175.627 176.300 0.246 0.000 1.177 403 M CA -0.571 54.866 55.300 0.227 0.000 1.068 403 M CB 1.267 33.912 32.600 0.075 0.000 1.602 403 M HN 0.556 nan 8.290 nan 0.000 0.457 404 Y N -1.081 119.299 120.300 0.132 0.000 2.641 404 Y HA 0.760 5.306 4.550 -0.007 0.000 0.333 404 Y C -1.004 174.933 175.900 0.061 0.000 1.174 404 Y CA -1.795 56.358 58.100 0.087 0.000 1.057 404 Y CB 0.287 38.801 38.460 0.090 0.000 1.322 404 Y HN 0.765 nan 8.280 nan 0.000 0.457 405 A N 2.020 124.951 122.820 0.186 0.000 2.425 405 A HA 0.618 4.934 4.320 -0.006 0.000 0.242 405 A C -2.664 175.035 177.584 0.192 0.000 1.077 405 A CA -1.607 50.493 52.037 0.105 0.000 0.781 405 A CB -0.490 18.558 19.000 0.080 0.000 1.020 405 A HN 0.543 nan 8.150 nan 0.000 0.494 406 P HA 0.123 nan 4.420 nan 0.000 0.266 406 P C -0.750 176.660 177.300 0.183 0.000 1.195 406 P CA 0.280 63.475 63.100 0.158 0.000 0.768 406 P CB 0.387 32.127 31.700 0.068 0.000 0.838 407 K N 3.359 123.913 120.400 0.257 0.000 2.244 407 K HA 0.523 4.839 4.320 -0.006 0.000 0.260 407 K C -0.395 176.353 176.600 0.246 0.000 0.951 407 K CA -0.486 55.918 56.287 0.195 0.000 0.826 407 K CB 1.518 34.101 32.500 0.138 0.000 1.108 407 K HN 0.451 nan 8.250 nan 0.000 0.433 408 L N 2.390 123.704 121.223 0.151 0.000 2.354 408 L HA 0.500 4.836 4.340 -0.006 0.000 0.269 408 L C -0.081 176.873 176.870 0.141 0.000 1.005 408 L CA -0.877 54.050 54.840 0.145 0.000 0.819 408 L CB 2.037 44.129 42.059 0.055 0.000 1.311 408 L HN 0.627 nan 8.230 nan 0.000 0.423 409 Q N 1.104 121.014 119.800 0.184 0.000 2.482 409 Q HA 0.872 5.208 4.340 -0.006 0.000 0.286 409 Q C -0.993 175.141 176.000 0.222 0.000 1.007 409 Q CA -0.924 54.979 55.803 0.167 0.000 0.801 409 Q CB 3.052 31.893 28.738 0.172 0.000 1.455 409 Q HN 0.761 nan 8.270 nan 0.000 0.398 410 G N 0.767 109.707 108.800 0.233 0.000 2.313 410 G HA2 0.426 4.382 3.960 -0.006 0.000 0.296 410 G HA3 0.426 4.382 3.960 -0.006 0.000 0.296 410 G C -3.103 171.998 174.900 0.335 0.000 1.356 410 G CA -0.612 44.691 45.100 0.339 0.000 0.833 410 G HN 0.604 nan 8.290 nan 0.000 0.552 411 P HA 0.380 nan 4.420 nan 0.000 0.274 411 P C 0.974 178.471 177.300 0.329 0.000 1.237 411 P CA -0.369 62.902 63.100 0.284 0.000 0.793 411 P CB 1.554 33.401 31.700 0.245 0.000 0.977 412 V N 0.329 120.369 119.914 0.210 0.000 2.346 412 V HA 0.008 4.124 4.120 -0.006 0.000 0.244 412 V C 1.215 177.427 176.094 0.197 0.000 1.037 412 V CA 2.174 64.566 62.300 0.153 0.000 1.029 412 V CB -0.809 31.076 31.823 0.102 0.000 0.663 412 V HN 0.813 nan 8.190 nan 0.000 0.454 413 A N -0.793 122.136 122.820 0.182 0.000 2.435 413 A HA 0.741 5.057 4.320 -0.006 0.000 0.304 413 A C -1.262 176.365 177.584 0.072 0.000 1.064 413 A CA -0.370 51.709 52.037 0.070 0.000 0.727 413 A CB 2.098 21.082 19.000 -0.026 0.000 1.284 413 A HN 0.004 nan 8.150 nan 0.000 0.415 414 V N 1.823 121.700 119.914 -0.063 0.000 2.638 414 V HA 0.479 4.595 4.120 -0.006 0.000 0.306 414 V C -1.510 174.521 176.094 -0.105 0.000 1.052 414 V CA -0.410 61.904 62.300 0.022 0.000 0.885 414 V CB 1.568 33.397 31.823 0.011 0.000 0.999 414 V HN 0.803 nan 8.190 nan 0.000 0.424 415 Y N 2.108 122.475 120.300 0.112 0.000 2.409 415 Y HA 0.801 5.347 4.550 -0.007 0.000 0.339 415 Y C 0.530 176.524 175.900 0.157 0.000 1.033 415 Y CA -0.347 57.841 58.100 0.146 0.000 1.094 415 Y CB 2.332 40.874 38.460 0.138 0.000 1.210 415 Y HN 0.671 nan 8.280 nan 0.000 0.456 416 T N 1.675 116.445 114.554 0.360 0.000 2.693 416 T HA 0.527 4.873 4.350 -0.006 0.000 0.304 416 T C -2.132 172.837 174.700 0.448 0.000 1.471 416 T CA -0.760 61.498 62.100 0.263 0.000 0.993 416 T CB 0.478 69.321 68.868 -0.042 0.000 1.554 416 T HN 0.665 nan 8.240 nan 0.000 0.496 417 W N 0.463 121.900 121.300 0.228 0.000 2.850 417 W HA 0.838 5.492 4.660 -0.009 0.000 0.349 417 W C -0.494 176.190 176.519 0.276 0.000 1.133 417 W CA -1.022 56.464 57.345 0.234 0.000 1.117 417 W CB 0.320 29.849 29.460 0.115 0.000 1.442 417 W HN 0.614 nan 8.180 nan 0.000 0.575 418 E N 0.615 121.089 120.200 0.457 0.000 2.465 418 E HA 0.297 4.643 4.350 -0.006 0.000 0.260 418 E C 1.034 177.695 176.600 0.102 0.000 0.980 418 E CA 1.684 58.240 56.400 0.259 0.000 0.927 418 E CB 0.501 30.371 29.700 0.284 0.000 0.934 418 E HN 0.953 nan 8.360 nan 0.000 0.459 419 G N 3.616 112.399 108.800 -0.028 0.000 2.176 419 G HA2 -0.305 3.652 3.960 -0.006 0.000 0.253 419 G HA3 -0.305 3.652 3.960 -0.006 0.000 0.253 419 G C 0.093 174.875 174.900 -0.196 0.000 0.979 419 G CA 0.166 45.228 45.100 -0.064 0.000 0.641 419 G HN 0.613 nan 8.290 nan 0.000 0.530 420 N N 0.565 119.006 118.700 -0.432 0.000 2.417 420 N HA 0.311 5.047 4.740 -0.006 0.000 0.274 420 N C -0.095 175.135 175.510 -0.468 0.000 0.987 420 N CA -0.378 52.284 53.050 -0.647 0.000 0.912 420 N CB 0.619 38.115 38.487 -1.652 0.000 1.177 420 N HN 0.295 nan 8.380 nan 0.000 0.490 421 Q N 1.617 121.228 119.800 -0.315 0.000 2.330 421 Q HA 0.148 4.484 4.340 -0.006 0.000 0.279 421 Q C -0.825 175.029 176.000 -0.244 0.000 1.024 421 Q CA 0.350 56.012 55.803 -0.236 0.000 0.900 421 Q CB 1.666 30.310 28.738 -0.157 0.000 1.221 421 Q HN 0.395 nan 8.270 nan 0.000 0.396 422 V N 3.285 123.071 119.914 -0.212 0.000 3.049 422 V HA 0.382 4.498 4.120 -0.006 0.000 0.309 422 V C -1.496 174.498 176.094 -0.167 0.000 1.148 422 V CA -0.875 61.324 62.300 -0.168 0.000 0.990 422 V CB 2.675 34.417 31.823 -0.136 0.000 1.039 422 V HN 0.785 nan 8.190 nan 0.000 0.430 423 N N 4.539 123.164 118.700 -0.125 0.000 2.400 423 N HA 0.578 5.314 4.740 -0.006 0.000 0.288 423 N C -0.789 174.654 175.510 -0.110 0.000 1.024 423 N CA -0.231 52.755 53.050 -0.107 0.000 0.894 423 N CB 1.968 40.423 38.487 -0.052 0.000 1.173 423 N HN 0.589 nan 8.380 nan 0.000 0.487 424 I N 1.261 121.686 120.570 -0.242 0.000 2.331 424 I HA 0.179 4.345 4.170 -0.006 0.000 0.292 424 I C 0.262 176.251 176.117 -0.214 0.000 0.998 424 I CA -0.296 60.806 61.300 -0.330 0.000 1.267 424 I CB 0.985 38.628 38.000 -0.595 0.000 1.386 424 I HN 0.193 nan 8.210 nan 0.000 0.476 425 T N 5.201 119.675 114.554 -0.133 0.000 2.767 425 T HA 0.185 4.531 4.350 -0.006 0.000 0.288 425 T C -0.554 174.131 174.700 -0.025 0.000 0.963 425 T CA -0.296 61.783 62.100 -0.036 0.000 1.019 425 T CB 0.910 69.856 68.868 0.130 0.000 0.923 425 T HN 0.642 nan 8.240 nan 0.000 0.468 426 c N 5.425 124.017 118.600 -0.013 0.000 2.362 426 c HA 0.386 4.953 4.570 -0.006 0.000 0.309 426 c C 0.223 174.290 174.090 -0.038 0.000 1.110 426 c CA -0.764 55.627 56.329 0.103 0.000 1.485 426 c CB -1.255 41.279 42.510 0.039 0.000 1.949 426 c HN 0.915 nan 8.230 nan 0.000 0.419 427 E N 2.588 122.798 120.200 0.017 0.000 2.313 427 E HA 0.418 4.765 4.350 -0.006 0.000 0.276 427 E C -0.550 176.020 176.600 -0.049 0.000 1.031 427 E CA -0.098 56.270 56.400 -0.053 0.000 0.857 427 E CB 1.751 31.481 29.700 0.051 0.000 1.040 427 E HN 0.511 nan 8.360 nan 0.000 0.408 428 V N 4.570 124.347 119.914 -0.228 0.000 2.709 428 V HA 0.520 4.636 4.120 -0.006 0.000 0.308 428 V C -1.818 174.075 176.094 -0.334 0.000 1.062 428 V CA -0.613 61.614 62.300 -0.122 0.000 0.901 428 V CB 0.899 32.679 31.823 -0.071 0.000 1.003 428 V HN 0.543 nan 8.190 nan 0.000 0.425 429 F N 5.425 125.442 119.950 0.112 0.000 2.499 429 F HA 0.901 5.424 4.527 -0.006 0.000 0.333 429 F C 0.283 176.270 175.800 0.311 0.000 1.138 429 F CA -0.099 58.015 58.000 0.191 0.000 0.945 429 F CB 2.093 41.193 39.000 0.167 0.000 1.181 429 F HN 0.784 nan 8.300 nan 0.000 0.435 430 A N 3.023 126.060 122.820 0.362 0.000 2.566 430 A HA 0.725 5.041 4.320 -0.006 0.000 0.297 430 A C -2.532 174.986 177.584 -0.110 0.000 1.059 430 A CA -0.652 51.439 52.037 0.090 0.000 0.691 430 A CB 1.334 20.347 19.000 0.021 0.000 1.282 430 A HN 0.625 nan 8.150 nan 0.000 0.401 431 Y N 2.615 122.451 120.300 -0.774 0.000 2.361 431 Y HA 0.598 5.144 4.550 -0.007 0.000 0.328 431 Y C -2.942 172.703 175.900 -0.425 0.000 1.044 431 Y CA -2.042 55.772 58.100 -0.476 0.000 1.085 431 Y CB 2.396 40.644 38.460 -0.354 0.000 1.194 431 Y HN 0.535 nan 8.280 nan 0.000 0.438 432 P HA 0.123 nan 4.420 nan 0.000 0.274 432 P C -0.746 176.350 177.300 -0.339 0.000 1.260 432 P CA -0.166 62.431 63.100 -0.837 0.000 0.793 432 P CB 0.525 31.878 31.700 -0.579 0.000 1.048 433 S N -0.472 115.119 115.700 -0.182 0.000 2.568 433 S HA 0.443 4.909 4.470 -0.006 0.000 0.282 433 S C 0.075 174.627 174.600 -0.081 0.000 1.338 433 S CA -0.534 57.623 58.200 -0.072 0.000 1.045 433 S CB -0.088 63.100 63.200 -0.020 0.000 0.873 433 S HN 0.579 nan 8.310 nan 0.000 0.516 434 A N 2.250 125.039 122.820 -0.052 0.000 2.294 434 A HA 0.694 5.010 4.320 -0.006 0.000 0.330 434 A C 0.300 177.864 177.584 -0.033 0.000 1.133 434 A CA -0.805 51.205 52.037 -0.046 0.000 0.836 434 A CB 0.671 19.653 19.000 -0.031 0.000 1.190 434 A HN 0.838 nan 8.150 nan 0.000 0.492 435 T N 1.392 115.930 114.554 -0.028 0.000 2.795 435 T HA 0.540 4.886 4.350 -0.006 0.000 0.282 435 T C -0.510 174.177 174.700 -0.022 0.000 0.980 435 T CA 0.206 62.296 62.100 -0.018 0.000 1.012 435 T CB 0.440 69.302 68.868 -0.011 0.000 0.936 435 T HN 0.362 nan 8.240 nan 0.000 0.457 436 I N 2.477 123.031 120.570 -0.026 0.000 2.378 436 I HA 0.409 4.575 4.170 -0.006 0.000 0.291 436 I C 0.175 176.255 176.117 -0.062 0.000 0.992 436 I CA 0.009 61.267 61.300 -0.071 0.000 1.154 436 I CB 1.881 39.831 38.000 -0.085 0.000 1.315 436 I HN 0.522 nan 8.210 nan 0.000 0.448 437 S N 4.181 119.817 115.700 -0.107 0.000 2.542 437 S HA 0.592 5.059 4.470 -0.006 0.000 0.293 437 S C -1.539 172.927 174.600 -0.223 0.000 1.089 437 S CA -0.618 57.507 58.200 -0.125 0.000 0.961 437 S CB 1.119 64.264 63.200 -0.092 0.000 1.062 437 S HN 0.389 nan 8.310 nan 0.000 0.483 438 W N 1.746 122.902 121.300 -0.240 0.000 2.606 438 W HA 0.713 5.370 4.660 -0.005 0.000 0.332 438 W C -1.018 175.308 176.519 -0.322 0.000 1.052 438 W CA -0.473 56.812 57.345 -0.101 0.000 1.223 438 W CB 0.934 30.370 29.460 -0.039 0.000 1.383 438 W HN 0.472 nan 8.180 nan 0.000 0.524 439 F N 2.004 122.141 119.950 0.312 0.000 2.576 439 F HA 0.641 5.164 4.527 -0.006 0.000 0.313 439 F C -0.027 175.843 175.800 0.117 0.000 1.078 439 F CA -1.279 56.825 58.000 0.173 0.000 0.921 439 F CB 2.359 41.410 39.000 0.085 0.000 1.232 439 F HN 0.135 nan 8.300 nan 0.000 0.459 440 R N 1.186 121.818 120.500 0.220 0.000 2.626 440 R HA 0.330 4.667 4.340 -0.006 0.000 0.274 440 R C -1.429 174.923 176.300 0.087 0.000 1.031 440 R CA -0.505 55.571 56.100 -0.040 0.000 0.898 440 R CB 1.384 31.337 30.300 -0.577 0.000 1.222 440 R HN 0.721 nan 8.270 nan 0.000 0.455 441 D N 2.804 123.231 120.400 0.044 0.000 2.737 441 D HA -0.195 4.441 4.640 -0.006 0.000 0.233 441 D C 0.765 177.138 176.300 0.122 0.000 1.155 441 D CA 2.108 56.168 54.000 0.100 0.000 0.667 441 D CB -1.044 39.866 40.800 0.184 0.000 1.060 441 D HN 1.033 nan 8.370 nan 0.000 0.427 442 G N -0.951 107.927 108.800 0.130 0.000 2.234 442 G HA2 -0.362 3.594 3.960 -0.006 0.000 0.260 442 G HA3 -0.362 3.594 3.960 -0.006 0.000 0.260 442 G C 0.242 175.322 174.900 0.300 0.000 0.987 442 G CA 0.649 45.831 45.100 0.138 0.000 0.625 442 G HN 0.521 nan 8.290 nan 0.000 0.532 443 Q N -0.277 119.710 119.800 0.313 0.000 2.235 443 Q HA 0.708 5.044 4.340 -0.006 0.000 0.256 443 Q C 0.384 176.502 176.000 0.197 0.000 0.951 443 Q CA -0.836 55.124 55.803 0.262 0.000 0.890 443 Q CB 1.845 30.682 28.738 0.166 0.000 1.279 443 Q HN 0.342 nan 8.270 nan 0.000 0.444 444 L N 2.286 123.503 121.223 -0.010 0.000 2.426 444 L HA 0.205 4.541 4.340 -0.006 0.000 0.271 444 L C -0.410 176.399 176.870 -0.102 0.000 1.169 444 L CA -0.023 54.627 54.840 -0.316 0.000 0.836 444 L CB 0.273 42.175 42.059 -0.262 0.000 1.112 444 L HN 0.357 nan 8.230 nan 0.000 0.465 445 L N 3.528 124.698 121.223 -0.088 0.000 2.331 445 L HA 0.505 4.842 4.340 -0.006 0.000 0.275 445 L C -2.089 174.765 176.870 -0.027 0.000 1.022 445 L CA -2.104 52.746 54.840 0.016 0.000 0.812 445 L CB 1.216 43.331 42.059 0.092 0.000 1.257 445 L HN 0.389 nan 8.230 nan 0.000 0.435 446 P HA 0.156 nan 4.420 nan 0.000 0.272 446 P C -0.844 176.467 177.300 0.019 0.000 1.223 446 P CA -0.337 62.762 63.100 -0.002 0.000 0.784 446 P CB 1.025 32.704 31.700 -0.036 0.000 0.923 447 S N -0.539 115.196 115.700 0.059 0.000 2.745 447 S HA 0.398 4.865 4.470 -0.006 0.000 0.306 447 S C 1.093 175.691 174.600 -0.004 0.000 1.137 447 S CA -0.450 57.775 58.200 0.042 0.000 0.900 447 S CB 1.064 64.323 63.200 0.100 0.000 1.176 447 S HN 0.186 nan 8.310 nan 0.000 0.520 448 S N 1.192 116.871 115.700 -0.034 0.000 2.370 448 S HA -0.108 4.358 4.470 -0.006 0.000 0.226 448 S C 1.711 176.228 174.600 -0.139 0.000 1.033 448 S CA 1.257 59.415 58.200 -0.070 0.000 1.011 448 S CB -0.735 62.428 63.200 -0.063 0.000 0.852 448 S HN 0.736 nan 8.310 nan 0.000 0.457 449 N N 0.004 118.557 118.700 -0.245 0.000 2.300 449 N HA -0.026 4.710 4.740 -0.006 0.000 0.179 449 N C -0.682 174.403 175.510 -0.708 0.000 1.016 449 N CA 0.838 53.570 53.050 -0.530 0.000 0.876 449 N CB 0.156 38.171 38.487 -0.786 0.000 0.979 449 N HN 0.383 nan 8.380 nan 0.000 0.432 450 Y N 0.076 120.375 120.300 -0.001 0.000 2.863 450 Y HA 0.249 4.795 4.550 -0.007 0.000 0.348 450 Y C 0.896 176.791 175.900 -0.008 0.000 1.028 450 Y CA -0.782 57.325 58.100 0.011 0.000 1.213 450 Y CB 0.865 39.360 38.460 0.059 0.000 1.120 450 Y HN -0.034 nan 8.280 nan 0.000 0.598 451 S N -1.377 114.351 115.700 0.046 0.000 2.512 451 S HA 0.080 4.546 4.470 -0.006 0.000 0.216 451 S C 0.473 175.059 174.600 -0.023 0.000 1.006 451 S CA -0.280 57.919 58.200 -0.001 0.000 0.915 451 S CB 0.055 63.237 63.200 -0.031 0.000 0.824 451 S HN 0.566 nan 8.310 nan 0.000 0.497 452 N N 1.776 120.464 118.700 -0.020 0.000 3.259 452 N HA 0.402 5.138 4.740 -0.006 0.000 0.308 452 N C -1.249 174.203 175.510 -0.096 0.000 1.334 452 N CA 0.212 53.227 53.050 -0.059 0.000 1.202 452 N CB 0.136 38.586 38.487 -0.062 0.000 1.485 452 N HN 0.479 nan 8.380 nan 0.000 0.549 453 I N 0.658 121.163 120.570 -0.109 0.000 2.644 453 I HA 0.289 4.455 4.170 -0.006 0.000 0.291 453 I C -0.184 175.812 176.117 -0.202 0.000 1.180 453 I CA -0.680 60.519 61.300 -0.169 0.000 1.040 453 I CB 2.003 39.921 38.000 -0.136 0.000 1.255 453 I HN -0.044 nan 8.210 nan 0.000 0.422 454 K N 5.849 126.081 120.400 -0.280 0.000 2.385 454 K HA 0.903 5.219 4.320 -0.006 0.000 0.248 454 K C -1.214 175.094 176.600 -0.486 0.000 0.955 454 K CA -0.476 55.582 56.287 -0.381 0.000 0.816 454 K CB 2.158 34.373 32.500 -0.475 0.000 1.250 454 K HN 0.585 nan 8.250 nan 0.000 0.434 455 I N 1.785 122.076 120.570 -0.465 0.000 2.404 455 I HA 0.451 4.618 4.170 -0.006 0.000 0.293 455 I C -1.172 174.717 176.117 -0.379 0.000 0.992 455 I CA -1.109 59.973 61.300 -0.363 0.000 1.149 455 I CB 1.522 39.411 38.000 -0.185 0.000 1.315 455 I HN 0.657 nan 8.210 nan 0.000 0.446 456 Y N 4.168 124.474 120.300 0.010 0.000 2.345 456 Y HA 0.368 4.913 4.550 -0.007 0.000 0.331 456 Y C -0.197 175.799 175.900 0.159 0.000 0.959 456 Y CA -0.729 57.415 58.100 0.073 0.000 1.204 456 Y CB 0.971 39.471 38.460 0.067 0.000 1.135 456 Y HN 0.488 nan 8.280 nan 0.000 0.477 457 N N 1.555 120.393 118.700 0.230 0.000 2.421 457 N HA 0.562 5.298 4.740 -0.006 0.000 0.285 457 N C -0.454 175.156 175.510 0.168 0.000 1.027 457 N CA -0.555 52.600 53.050 0.174 0.000 0.918 457 N CB 1.372 39.921 38.487 0.104 0.000 1.152 457 N HN 0.601 nan 8.380 nan 0.000 0.485 458 T N -1.407 113.237 114.554 0.150 0.000 2.916 458 T HA 0.431 4.777 4.350 -0.006 0.000 0.292 458 T C -2.074 172.658 174.700 0.054 0.000 1.064 458 T CA -1.906 60.265 62.100 0.119 0.000 1.011 458 T CB 1.729 70.704 68.868 0.179 0.000 1.152 458 T HN 0.084 nan 8.240 nan 0.000 0.510 459 P HA -0.055 nan 4.420 nan 0.000 0.218 459 P C 1.295 178.573 177.300 -0.037 0.000 1.146 459 P CA 1.181 64.284 63.100 0.006 0.000 0.813 459 P CB 0.051 31.759 31.700 0.013 0.000 0.778 460 S N -3.055 112.617 115.700 -0.047 0.000 2.540 460 S HA 0.589 5.056 4.470 -0.006 0.000 0.222 460 S C 0.597 175.087 174.600 -0.183 0.000 1.008 460 S CA 0.072 58.187 58.200 -0.142 0.000 0.939 460 S CB 0.263 63.391 63.200 -0.120 0.000 0.865 460 S HN 0.140 nan 8.310 nan 0.000 0.499 461 A N 0.626 123.366 122.820 -0.133 0.000 2.594 461 A HA 0.721 5.037 4.320 -0.006 0.000 0.296 461 A C -0.810 176.604 177.584 -0.283 0.000 1.056 461 A CA -0.414 51.468 52.037 -0.259 0.000 0.693 461 A CB 1.105 19.868 19.000 -0.396 0.000 1.278 461 A HN 0.298 nan 8.150 nan 0.000 0.408 462 S N 0.237 115.781 115.700 -0.260 0.000 2.472 462 S HA 0.796 5.263 4.470 -0.006 0.000 0.303 462 S C -1.581 172.930 174.600 -0.149 0.000 1.099 462 S CA -0.233 57.945 58.200 -0.036 0.000 1.077 462 S CB 0.452 63.794 63.200 0.237 0.000 1.031 462 S HN 0.547 nan 8.310 nan 0.000 0.487 463 Y N 3.176 123.590 120.300 0.191 0.000 2.331 463 Y HA 0.522 5.069 4.550 -0.005 0.000 0.334 463 Y C -0.320 175.426 175.900 -0.257 0.000 0.960 463 Y CA -0.860 57.252 58.100 0.019 0.000 1.130 463 Y CB 1.484 39.975 38.460 0.051 0.000 1.164 463 Y HN 0.551 nan 8.280 nan 0.000 0.458 464 L N 3.436 124.299 121.223 -0.600 0.000 2.255 464 L HA 0.583 4.919 4.340 -0.006 0.000 0.289 464 L C 0.073 176.635 176.870 -0.514 0.000 1.046 464 L CA -0.160 54.109 54.840 -0.952 0.000 0.816 464 L CB 0.444 41.385 42.059 -1.863 0.000 1.197 464 L HN 0.789 nan 8.230 nan 0.000 0.427 465 E N 5.229 125.237 120.200 -0.320 0.000 2.089 465 E HA 0.556 4.902 4.350 -0.006 0.000 0.284 465 E C -1.013 175.421 176.600 -0.275 0.000 1.023 465 E CA -0.471 55.818 56.400 -0.184 0.000 0.819 465 E CB 0.913 30.645 29.700 0.055 0.000 1.076 465 E HN 0.498 nan 8.360 nan 0.000 0.396 466 V N 2.546 122.269 119.914 -0.318 0.000 2.459 466 V HA 0.604 4.720 4.120 -0.006 0.000 0.295 466 V C 0.261 176.195 176.094 -0.266 0.000 1.029 466 V CA -0.731 61.370 62.300 -0.333 0.000 0.874 466 V CB 2.097 33.627 31.823 -0.489 0.000 0.985 466 V HN 0.766 nan 8.190 nan 0.000 0.438 467 T N 6.451 120.873 114.554 -0.220 0.000 2.963 467 T HA 0.368 4.714 4.350 -0.006 0.000 0.343 467 T C -2.717 171.863 174.700 -0.200 0.000 1.146 467 T CA -1.227 60.752 62.100 -0.202 0.000 1.016 467 T CB 1.180 69.957 68.868 -0.151 0.000 1.046 467 T HN 0.412 nan 8.240 nan 0.000 0.496 468 P HA 0.285 nan 4.420 nan 0.000 0.271 468 P C -0.002 177.206 177.300 -0.153 0.000 1.216 468 P CA -0.232 62.666 63.100 -0.337 0.000 0.771 468 P CB 0.811 32.017 31.700 -0.823 0.000 0.864 469 D N -0.343 120.006 120.400 -0.086 0.000 2.423 469 D HA 0.044 4.680 4.640 -0.006 0.000 0.212 469 D C 0.581 176.911 176.300 0.050 0.000 1.060 469 D CA 0.711 54.707 54.000 -0.007 0.000 0.872 469 D CB 0.322 41.116 40.800 -0.009 0.000 1.012 469 D HN 0.441 nan 8.370 nan 0.000 0.503 470 S N -0.828 114.907 115.700 0.058 0.000 2.656 470 S HA 0.285 4.751 4.470 -0.006 0.000 0.273 470 S C 0.663 175.397 174.600 0.223 0.000 1.168 470 S CA -0.695 57.582 58.200 0.128 0.000 0.817 470 S CB 2.382 65.632 63.200 0.083 0.000 1.146 470 S HN -0.292 nan 8.310 nan 0.000 0.475 471 E N 1.047 121.401 120.200 0.257 0.000 2.160 471 E HA -0.162 4.185 4.350 -0.006 0.000 0.195 471 E C 1.280 178.073 176.600 0.321 0.000 0.991 471 E CA 1.367 57.971 56.400 0.339 0.000 0.810 471 E CB -0.579 29.239 29.700 0.196 0.000 0.742 471 E HN 0.696 nan 8.360 nan 0.000 0.466 472 N N 0.550 119.374 118.700 0.207 0.000 2.459 472 N HA -0.095 4.641 4.740 -0.006 0.000 0.181 472 N C 1.057 176.716 175.510 0.248 0.000 1.046 472 N CA 0.593 53.765 53.050 0.203 0.000 0.904 472 N CB 0.210 38.788 38.487 0.151 0.000 0.964 472 N HN 0.059 nan 8.380 nan 0.000 0.444 473 D N -0.501 119.981 120.400 0.136 0.000 2.317 473 D HA -0.049 4.587 4.640 -0.006 0.000 0.211 473 D C -0.216 176.027 176.300 -0.094 0.000 0.966 473 D CA 0.591 54.610 54.000 0.032 0.000 0.876 473 D CB 0.080 40.782 40.800 -0.164 0.000 0.927 473 D HN 0.158 nan 8.370 nan 0.000 0.519 474 F N 0.321 120.365 119.950 0.157 0.000 2.389 474 F HA 0.493 5.016 4.527 -0.007 0.000 0.337 474 F C 1.535 177.395 175.800 0.100 0.000 1.112 474 F CA 0.265 58.347 58.000 0.137 0.000 1.192 474 F CB 1.447 40.502 39.000 0.092 0.000 1.185 474 F HN -0.008 nan 8.300 nan 0.000 0.552 475 G N 1.755 110.731 108.800 0.292 0.000 2.278 475 G HA2 -0.047 3.909 3.960 -0.006 0.000 0.265 475 G HA3 -0.047 3.909 3.960 -0.006 0.000 0.265 475 G C -1.681 173.286 174.900 0.111 0.000 1.329 475 G CA -1.216 43.962 45.100 0.129 0.000 1.017 475 G HN 0.479 nan 8.290 nan 0.000 0.472 476 N N 0.202 118.886 118.700 -0.027 0.000 2.499 476 N HA 0.656 5.392 4.740 -0.006 0.000 0.281 476 N C -1.181 174.231 175.510 -0.163 0.000 1.098 476 N CA 0.185 53.246 53.050 0.019 0.000 0.979 476 N CB 0.857 39.345 38.487 0.002 0.000 1.121 476 N HN 0.453 nan 8.380 nan 0.000 0.466 477 Y N -0.039 120.352 120.300 0.152 0.000 2.536 477 Y HA 0.394 4.940 4.550 -0.006 0.000 0.347 477 Y C 0.292 176.425 175.900 0.388 0.000 1.000 477 Y CA -1.002 57.243 58.100 0.242 0.000 1.051 477 Y CB 1.928 40.546 38.460 0.263 0.000 1.259 477 Y HN 0.412 nan 8.280 nan 0.000 0.468 478 N N 1.355 120.375 118.700 0.534 0.000 2.296 478 N HA 0.274 5.010 4.740 -0.006 0.000 0.294 478 N C -1.832 173.829 175.510 0.251 0.000 1.033 478 N CA -0.342 52.913 53.050 0.341 0.000 0.839 478 N CB 1.866 40.469 38.487 0.194 0.000 1.395 478 N HN 0.746 nan 8.380 nan 0.000 0.479 479 c N 3.091 121.647 118.600 -0.073 0.000 2.295 479 c HA 0.709 5.275 4.570 -0.006 0.000 0.331 479 c C -0.163 173.778 174.090 -0.248 0.000 1.280 479 c CA 0.099 56.038 56.329 -0.650 0.000 1.746 479 c CB -0.642 41.448 42.510 -0.700 0.000 2.328 479 c HN 0.686 nan 8.230 nan 0.000 0.521 480 T N 4.949 119.408 114.554 -0.159 0.000 2.824 480 T HA 0.725 5.071 4.350 -0.006 0.000 0.282 480 T C -0.384 174.280 174.700 -0.061 0.000 0.993 480 T CA -0.206 61.875 62.100 -0.033 0.000 0.967 480 T CB 1.480 70.422 68.868 0.123 0.000 0.960 480 T HN 1.015 nan 8.240 nan 0.000 0.441 481 A N 2.726 125.515 122.820 -0.050 0.000 2.342 481 A HA 0.847 5.163 4.320 -0.006 0.000 0.323 481 A C -0.895 176.679 177.584 -0.016 0.000 1.125 481 A CA -0.632 51.381 52.037 -0.039 0.000 0.785 481 A CB 1.117 20.095 19.000 -0.037 0.000 1.221 481 A HN 0.668 nan 8.150 nan 0.000 0.463 482 V N 3.659 123.564 119.914 -0.014 0.000 2.638 482 V HA 0.510 4.626 4.120 -0.006 0.000 0.306 482 V C -0.578 175.497 176.094 -0.032 0.000 1.052 482 V CA -0.714 61.577 62.300 -0.015 0.000 0.885 482 V CB 1.637 33.459 31.823 -0.002 0.000 0.999 482 V HN 1.137 nan 8.190 nan 0.000 0.424 483 N N 3.680 122.353 118.700 -0.044 0.000 3.283 483 N HA 0.383 5.119 4.740 -0.006 0.000 0.338 483 N C 0.854 176.321 175.510 -0.072 0.000 1.517 483 N CA -0.973 52.033 53.050 -0.074 0.000 0.733 483 N CB 0.941 39.359 38.487 -0.116 0.000 1.797 483 N HN 0.322 nan 8.380 nan 0.000 0.637 484 R N -0.887 119.553 120.500 -0.100 0.000 2.152 484 R HA 0.067 4.403 4.340 -0.006 0.000 0.232 484 R C 0.915 177.177 176.300 -0.064 0.000 1.117 484 R CA 1.129 57.178 56.100 -0.085 0.000 0.981 484 R CB -0.163 30.068 30.300 -0.116 0.000 0.870 484 R HN 0.581 nan 8.270 nan 0.000 0.451 485 I N -1.072 119.458 120.570 -0.067 0.000 2.731 485 I HA 0.224 4.390 4.170 -0.006 0.000 0.260 485 I C 1.360 177.467 176.117 -0.016 0.000 1.138 485 I CA 1.126 62.404 61.300 -0.036 0.000 1.461 485 I CB -0.250 37.733 38.000 -0.028 0.000 1.128 485 I HN 0.360 nan 8.210 nan 0.000 0.438 486 G N 0.764 109.552 108.800 -0.019 0.000 2.356 486 G HA2 0.382 4.338 3.960 -0.006 0.000 0.281 486 G HA3 0.382 4.338 3.960 -0.006 0.000 0.281 486 G C -1.557 173.337 174.900 -0.010 0.000 1.246 486 G CA -0.333 44.761 45.100 -0.010 0.000 0.889 486 G HN 0.249 nan 8.290 nan 0.000 0.486 487 Q N -0.939 118.857 119.800 -0.008 0.000 2.495 487 Q HA 0.836 5.173 4.340 -0.006 0.000 0.287 487 Q C -1.403 174.591 176.000 -0.010 0.000 1.078 487 Q CA -0.922 54.875 55.803 -0.011 0.000 0.793 487 Q CB 2.946 31.673 28.738 -0.019 0.000 1.459 487 Q HN 0.541 nan 8.270 nan 0.000 0.422 488 E N 0.102 120.293 120.200 -0.015 0.000 2.390 488 E HA 0.601 4.947 4.350 -0.006 0.000 0.277 488 E C -1.817 174.757 176.600 -0.044 0.000 0.939 488 E CA -0.509 55.879 56.400 -0.021 0.000 0.769 488 E CB 2.817 32.519 29.700 0.003 0.000 1.251 488 E HN 0.642 nan 8.360 nan 0.000 0.450 489 S N 1.610 117.273 115.700 -0.062 0.000 2.548 489 S HA 0.727 5.193 4.470 -0.006 0.000 0.286 489 S C -1.614 172.917 174.600 -0.116 0.000 1.098 489 S CA -0.636 57.512 58.200 -0.087 0.000 0.930 489 S CB 1.183 64.326 63.200 -0.094 0.000 1.070 489 S HN 0.469 nan 8.310 nan 0.000 0.480 490 L N 2.242 123.367 121.223 -0.164 0.000 2.386 490 L HA 0.753 5.089 4.340 -0.006 0.000 0.271 490 L C -0.152 176.461 176.870 -0.428 0.000 0.993 490 L CA -0.127 54.526 54.840 -0.311 0.000 0.819 490 L CB 1.269 43.112 42.059 -0.359 0.000 1.294 490 L HN 0.819 nan 8.230 nan 0.000 0.414 491 E N 3.863 123.811 120.200 -0.421 0.000 2.191 491 E HA 0.638 4.984 4.350 -0.006 0.000 0.278 491 E C -1.650 174.685 176.600 -0.442 0.000 0.972 491 E CA -0.303 55.938 56.400 -0.265 0.000 0.804 491 E CB 1.097 30.730 29.700 -0.111 0.000 1.110 491 E HN 0.435 nan 8.360 nan 0.000 0.394 492 F N 0.580 120.622 119.950 0.153 0.000 2.561 492 F HA 0.620 5.144 4.527 -0.006 0.000 0.321 492 F C 0.038 175.930 175.800 0.153 0.000 1.065 492 F CA -1.217 56.877 58.000 0.157 0.000 0.934 492 F CB 1.947 41.078 39.000 0.219 0.000 1.215 492 F HN 0.326 nan 8.300 nan 0.000 0.471 493 I N 3.464 124.202 120.570 0.281 0.000 2.362 493 I HA 0.289 4.455 4.170 -0.006 0.000 0.289 493 I C -0.704 175.504 176.117 0.150 0.000 0.994 493 I CA -0.794 60.620 61.300 0.190 0.000 1.158 493 I CB 1.297 39.346 38.000 0.082 0.000 1.315 493 I HN 0.380 nan 8.210 nan 0.000 0.451 494 L N 8.192 129.545 121.223 0.217 0.000 2.278 494 L HA 0.429 4.765 4.340 -0.006 0.000 0.287 494 L C -0.387 176.615 176.870 0.220 0.000 1.072 494 L CA 0.035 54.969 54.840 0.156 0.000 0.819 494 L CB 1.042 43.182 42.059 0.135 0.000 1.176 494 L HN 0.335 nan 8.230 nan 0.000 0.435 495 V N 4.940 124.860 119.914 0.011 0.000 2.483 495 V HA 0.355 4.471 4.120 -0.006 0.000 0.295 495 V C -0.008 176.037 176.094 -0.082 0.000 1.035 495 V CA -0.737 61.495 62.300 -0.112 0.000 0.896 495 V CB 1.518 33.038 31.823 -0.505 0.000 0.986 495 V HN 0.760 nan 8.190 nan 0.000 0.447 496 Q N 2.781 122.304 119.800 -0.460 0.000 2.307 496 Q HA 0.534 4.870 4.340 -0.006 0.000 0.259 496 Q C 0.263 176.195 176.000 -0.113 0.000 0.998 496 Q CA -0.388 54.979 55.803 -0.727 0.000 0.923 496 Q CB 1.017 29.033 28.738 -1.203 0.000 1.196 496 Q HN 0.966 nan 8.270 nan 0.000 0.416 497 A N 4.608 127.504 122.820 0.126 0.000 2.466 497 A HA 0.052 4.368 4.320 -0.006 0.000 0.238 497 A C -0.175 177.457 177.584 0.079 0.000 1.074 497 A CA 0.083 52.246 52.037 0.209 0.000 0.774 497 A CB 0.330 19.507 19.000 0.294 0.000 1.015 497 A HN 0.845 nan 8.150 nan 0.000 0.498 498 D N -0.165 120.265 120.400 0.051 0.000 2.326 498 D HA 0.451 5.088 4.640 -0.006 0.000 0.251 498 D C 0.557 176.839 176.300 -0.030 0.000 1.023 498 D CA 0.261 54.263 54.000 0.004 0.000 0.966 498 D CB 1.442 42.244 40.800 0.004 0.000 1.156 498 D HN 0.732 nan 8.370 nan 0.000 0.494 499 T N -1.484 113.040 114.554 -0.049 0.000 2.813 499 T HA 0.327 4.674 4.350 -0.006 0.000 0.297 499 T C -2.458 172.207 174.700 -0.059 0.000 1.036 499 T CA -1.294 60.759 62.100 -0.077 0.000 1.044 499 T CB 0.736 69.559 68.868 -0.076 0.000 0.993 499 T HN 0.051 nan 8.240 nan 0.000 0.535 500 P HA 0.238 nan 4.420 nan 0.000 0.274 500 P C 0.115 177.398 177.300 -0.028 0.000 1.237 500 P CA -0.586 62.484 63.100 -0.050 0.000 0.793 500 P CB 0.428 32.087 31.700 -0.067 0.000 0.977 501 S N 0.298 115.993 115.700 -0.009 0.000 2.641 501 S HA 0.303 4.769 4.470 -0.006 0.000 0.261 501 S C 0.128 174.737 174.600 0.015 0.000 1.257 501 S CA -0.508 57.694 58.200 0.003 0.000 0.983 501 S CB -0.396 62.811 63.200 0.012 0.000 0.990 501 S HN 0.508 nan 8.310 nan 0.000 0.572 502 S N 0.808 116.519 115.700 0.019 0.000 2.565 502 S HA 0.489 4.955 4.470 -0.006 0.000 0.276 502 S C -2.720 171.919 174.600 0.065 0.000 1.326 502 S CA -1.126 57.089 58.200 0.026 0.000 1.045 502 S CB -0.071 63.135 63.200 0.011 0.000 0.918 502 S HN 0.603 nan 8.310 nan 0.000 0.505 503 P HA 0.299 nan 4.420 nan 0.000 0.272 503 P C -0.604 176.757 177.300 0.102 0.000 1.240 503 P CA -0.512 62.679 63.100 0.152 0.000 0.791 503 P CB 0.541 32.319 31.700 0.131 0.000 0.978 504 S N 0.716 116.494 115.700 0.130 0.000 2.478 504 S HA 0.502 4.968 4.470 -0.006 0.000 0.312 504 S C -0.323 174.339 174.600 0.102 0.000 1.094 504 S CA -0.790 57.461 58.200 0.085 0.000 1.081 504 S CB -0.235 63.002 63.200 0.062 0.000 1.007 504 S HN 0.199 nan 8.310 nan 0.000 0.475 505 I N 4.982 125.596 120.570 0.072 0.000 2.396 505 I HA 0.161 4.328 4.170 -0.006 0.000 0.289 505 I C 0.804 176.948 176.117 0.046 0.000 1.056 505 I CA -0.307 61.035 61.300 0.070 0.000 1.365 505 I CB 0.819 38.853 38.000 0.056 0.000 1.407 505 I HN 0.721 nan 8.210 nan 0.000 0.509 506 D N 4.661 125.079 120.400 0.029 0.000 2.146 506 D HA 0.031 4.667 4.640 -0.006 0.000 0.209 506 D C 0.438 176.736 176.300 -0.003 0.000 0.973 506 D CA 1.297 55.297 54.000 -0.000 0.000 0.860 506 D CB 0.366 41.146 40.800 -0.033 0.000 1.015 506 D HN 0.563 nan 8.370 nan 0.000 0.465 507 Q N -0.221 119.569 119.800 -0.017 0.000 2.391 507 Q HA 0.442 4.778 4.340 -0.006 0.000 0.279 507 Q C -1.606 174.356 176.000 -0.063 0.000 1.028 507 Q CA -0.487 55.299 55.803 -0.029 0.000 0.836 507 Q CB 3.599 32.312 28.738 -0.041 0.000 1.414 507 Q HN -0.153 nan 8.270 nan 0.000 0.397 508 V N 1.985 121.849 119.914 -0.083 0.000 2.409 508 V HA 0.349 4.465 4.120 -0.006 0.000 0.291 508 V C -0.617 175.354 176.094 -0.205 0.000 1.020 508 V CA -0.728 61.444 62.300 -0.214 0.000 0.848 508 V CB 1.740 33.346 31.823 -0.360 0.000 0.990 508 V HN 0.602 nan 8.190 nan 0.000 0.430 509 E N 6.168 126.239 120.200 -0.216 0.000 2.092 509 E HA 0.410 4.756 4.350 -0.006 0.000 0.271 509 E C -2.676 173.817 176.600 -0.178 0.000 0.919 509 E CA -2.216 54.093 56.400 -0.152 0.000 0.760 509 E CB 2.099 31.741 29.700 -0.096 0.000 1.106 509 E HN 0.401 nan 8.360 nan 0.000 0.408 510 P HA 0.202 nan 4.420 nan 0.000 0.284 510 P C -0.916 176.400 177.300 0.026 0.000 1.253 510 P CA -0.291 62.767 63.100 -0.069 0.000 0.800 510 P CB 0.511 32.272 31.700 0.100 0.000 0.961 511 Y N 1.458 121.713 120.300 -0.075 0.000 2.563 511 Y HA 0.158 4.705 4.550 -0.005 0.000 0.351 511 Y C -0.216 175.660 175.900 -0.040 0.000 1.087 511 Y CA -0.827 57.240 58.100 -0.055 0.000 1.272 511 Y CB 0.726 39.141 38.460 -0.074 0.000 1.095 511 Y HN 0.316 nan 8.280 nan 0.000 0.620 512 S N 3.236 119.080 115.700 0.239 0.000 4.418 512 S HA -0.261 4.205 4.470 -0.006 0.000 0.200 512 S C 0.859 175.510 174.600 0.085 0.000 0.535 512 S CA 1.852 60.142 58.200 0.150 0.000 1.285 512 S CB -0.778 62.512 63.200 0.150 0.000 2.121 512 S HN 1.486 nan 8.310 nan 0.000 0.326 513 S N 0.257 115.988 115.700 0.051 0.000 2.488 513 S HA -0.221 4.245 4.470 -0.006 0.000 0.258 513 S C 0.152 174.709 174.600 -0.071 0.000 1.281 513 S CA 2.252 60.452 58.200 -0.001 0.000 1.334 513 S CB -2.214 60.988 63.200 0.003 0.000 1.647 513 S HN 2.195 nan 8.310 nan 0.000 0.635 514 T N -1.118 113.393 114.554 -0.071 0.000 2.841 514 T HA 0.890 5.236 4.350 -0.006 0.000 0.296 514 T C -0.646 173.964 174.700 -0.150 0.000 1.166 514 T CA -0.141 61.868 62.100 -0.152 0.000 1.007 514 T CB 1.427 70.199 68.868 -0.159 0.000 1.253 514 T HN 1.861 nan 8.240 nan 0.000 0.511 515 A N 1.190 123.850 122.820 -0.266 0.000 2.488 515 A HA 0.696 5.012 4.320 -0.006 0.000 0.298 515 A C -0.760 176.629 177.584 -0.325 0.000 1.044 515 A CA -0.806 51.018 52.037 -0.354 0.000 0.693 515 A CB 1.845 20.408 19.000 -0.730 0.000 1.272 515 A HN 0.997 nan 8.150 nan 0.000 0.402 516 Q N 2.206 121.858 119.800 -0.247 0.000 2.322 516 Q HA 0.525 4.861 4.340 -0.006 0.000 0.256 516 Q C -1.401 174.462 176.000 -0.228 0.000 0.960 516 Q CA -0.323 55.363 55.803 -0.196 0.000 0.934 516 Q CB 0.887 29.560 28.738 -0.108 0.000 1.200 516 Q HN 0.523 nan 8.270 nan 0.000 0.435 517 V N 5.562 125.344 119.914 -0.219 0.000 2.334 517 V HA 0.171 4.287 4.120 -0.006 0.000 0.267 517 V C -0.216 175.847 176.094 -0.052 0.000 1.040 517 V CA -0.470 61.730 62.300 -0.166 0.000 0.866 517 V CB 1.099 32.812 31.823 -0.184 0.000 1.019 517 V HN 0.818 nan 8.190 nan 0.000 0.468 518 Q N 5.038 124.810 119.800 -0.046 0.000 2.279 518 Q HA 0.615 4.951 4.340 -0.006 0.000 0.256 518 Q C -0.690 175.324 176.000 0.024 0.000 0.937 518 Q CA -0.162 55.614 55.803 -0.046 0.000 0.933 518 Q CB 1.469 30.155 28.738 -0.087 0.000 1.189 518 Q HN 0.780 nan 8.270 nan 0.000 0.417 519 F N -1.180 118.669 119.950 -0.168 0.000 2.629 519 F HA 0.614 5.137 4.527 -0.006 0.000 0.316 519 F C -1.062 174.657 175.800 -0.134 0.000 1.081 519 F CA -1.383 56.524 58.000 -0.155 0.000 0.954 519 F CB 1.513 40.385 39.000 -0.214 0.000 1.337 519 F HN 0.184 nan 8.300 nan 0.000 0.474 520 D N 1.466 121.834 120.400 -0.053 0.000 2.168 520 D HA 0.249 4.885 4.640 -0.006 0.000 0.246 520 D C -0.563 175.807 176.300 0.117 0.000 1.050 520 D CA -0.333 53.609 54.000 -0.097 0.000 0.857 520 D CB 1.846 42.634 40.800 -0.021 0.000 1.169 520 D HN 0.626 nan 8.370 nan 0.000 0.453 521 E N 1.454 121.690 120.200 0.060 0.000 2.422 521 E HA 0.132 4.478 4.350 -0.006 0.000 0.260 521 E C -2.059 174.663 176.600 0.204 0.000 1.108 521 E CA -1.176 55.379 56.400 0.258 0.000 0.943 521 E CB 0.121 29.931 29.700 0.184 0.000 0.961 521 E HN 0.094 nan 8.360 nan 0.000 0.443 522 P HA -0.132 nan 4.420 nan 0.000 0.265 522 P C 0.276 177.624 177.300 0.079 0.000 1.187 522 P CA 0.530 63.706 63.100 0.127 0.000 0.766 522 P CB 0.458 32.218 31.700 0.100 0.000 0.820 523 E N 2.389 122.621 120.200 0.053 0.000 2.204 523 E HA -0.086 4.260 4.350 -0.006 0.000 0.194 523 E C -0.076 176.537 176.600 0.022 0.000 0.989 523 E CA 0.530 56.950 56.400 0.033 0.000 0.824 523 E CB 0.102 29.818 29.700 0.026 0.000 0.756 523 E HN 0.492 nan 8.360 nan 0.000 0.477 524 A N 0.228 123.058 122.820 0.018 0.000 2.359 524 A HA 0.321 4.637 4.320 -0.006 0.000 0.303 524 A C 0.506 178.083 177.584 -0.011 0.000 1.066 524 A CA -0.180 51.856 52.037 -0.001 0.000 0.730 524 A CB 1.294 20.293 19.000 -0.002 0.000 1.211 524 A HN 0.196 nan 8.150 nan 0.000 0.439 525 T N -0.797 113.739 114.554 -0.030 0.000 3.023 525 T HA 0.329 4.675 4.350 -0.006 0.000 0.266 525 T C 1.494 176.157 174.700 -0.061 0.000 1.093 525 T CA 1.330 63.404 62.100 -0.044 0.000 1.129 525 T CB -0.057 68.779 68.868 -0.052 0.000 0.899 525 T HN 2.447 nan 8.240 nan 0.000 0.491 526 G N 0.375 109.137 108.800 -0.064 0.000 2.175 526 G HA2 0.110 4.066 3.960 -0.006 0.000 0.244 526 G HA3 0.110 4.066 3.960 -0.006 0.000 0.244 526 G C 1.080 175.928 174.900 -0.085 0.000 0.982 526 G CA 0.382 45.452 45.100 -0.051 0.000 0.641 526 G HN 1.774 nan 8.290 nan 0.000 0.527 527 G N -2.506 106.174 108.800 -0.200 0.000 2.231 527 G HA2 0.240 4.196 3.960 -0.006 0.000 0.206 527 G HA3 0.240 4.196 3.960 -0.006 0.000 0.206 527 G C 0.679 175.435 174.900 -0.239 0.000 0.996 527 G CA 1.152 45.952 45.100 -0.499 0.000 0.645 527 G HN 2.287 nan 8.290 nan 0.000 0.498 528 V N -2.470 117.416 119.914 -0.048 0.000 2.876 528 V HA 0.883 4.999 4.120 -0.006 0.000 0.312 528 V C -2.674 173.421 176.094 0.001 0.000 1.085 528 V CA -2.802 59.534 62.300 0.061 0.000 0.945 528 V CB 1.943 33.910 31.823 0.241 0.000 1.017 528 V HN 0.031 nan 8.190 nan 0.000 0.428 529 P HA 0.229 nan 4.420 nan 0.000 0.266 529 P C -0.298 176.979 177.300 -0.039 0.000 1.195 529 P CA -0.062 63.038 63.100 -0.001 0.000 0.768 529 P CB 0.212 31.927 31.700 0.026 0.000 0.838 530 I N 3.444 123.983 120.570 -0.052 0.000 2.618 530 I HA -0.014 4.152 4.170 -0.006 0.000 0.284 530 I C 1.556 177.619 176.117 -0.090 0.000 1.146 530 I CA 0.467 61.697 61.300 -0.116 0.000 1.425 530 I CB -0.222 37.682 38.000 -0.160 0.000 1.383 530 I HN 0.425 nan 8.210 nan 0.000 0.562 531 L N 5.216 126.371 121.223 -0.113 0.000 2.445 531 L HA 0.212 4.549 4.340 -0.006 0.000 0.207 531 L C 0.853 177.713 176.870 -0.017 0.000 1.053 531 L CA 0.479 55.290 54.840 -0.049 0.000 0.841 531 L CB 0.024 42.049 42.059 -0.056 0.000 1.074 531 L HN 0.542 nan 8.230 nan 0.000 0.479 532 K N -1.239 119.126 120.400 -0.058 0.000 2.522 532 K HA 0.498 4.814 4.320 -0.006 0.000 0.275 532 K C -1.843 174.676 176.600 -0.135 0.000 1.006 532 K CA -0.725 55.604 56.287 0.070 0.000 0.890 532 K CB 2.507 35.184 32.500 0.295 0.000 1.475 532 K HN -0.315 nan 8.250 nan 0.000 0.441 533 Y N 0.650 121.067 120.300 0.195 0.000 2.485 533 Y HA 0.371 4.917 4.550 -0.007 0.000 0.345 533 Y C -0.205 175.675 175.900 -0.033 0.000 0.998 533 Y CA -0.636 57.474 58.100 0.017 0.000 1.059 533 Y CB 2.087 40.458 38.460 -0.149 0.000 1.234 533 Y HN 0.279 nan 8.280 nan 0.000 0.461 534 K N 2.006 122.269 120.400 -0.228 0.000 2.323 534 K HA 0.854 5.170 4.320 -0.006 0.000 0.259 534 K C -1.374 175.079 176.600 -0.244 0.000 0.947 534 K CA -0.593 55.302 56.287 -0.654 0.000 0.819 534 K CB 1.085 32.779 32.500 -1.343 0.000 1.109 534 K HN 0.791 nan 8.250 nan 0.000 0.429 535 A N 3.988 126.807 122.820 -0.003 0.000 2.325 535 A HA 0.507 4.823 4.320 -0.006 0.000 0.333 535 A C -1.093 176.613 177.584 0.204 0.000 1.155 535 A CA -0.618 51.503 52.037 0.139 0.000 0.814 535 A CB 0.894 20.082 19.000 0.313 0.000 1.206 535 A HN 0.833 nan 8.150 nan 0.000 0.482 536 E N 0.322 120.647 120.200 0.208 0.000 2.272 536 E HA 0.524 4.870 4.350 -0.006 0.000 0.269 536 E C -1.566 175.407 176.600 0.623 0.000 0.877 536 E CA -0.358 56.157 56.400 0.192 0.000 0.755 536 E CB 2.044 31.628 29.700 -0.193 0.000 1.192 536 E HN 0.730 nan 8.360 nan 0.000 0.422 537 W N 1.465 123.102 121.300 0.561 0.000 3.062 537 W HA 0.693 5.348 4.660 -0.008 0.000 0.336 537 W C -1.209 175.604 176.519 0.490 0.000 1.224 537 W CA -1.054 56.638 57.345 0.579 0.000 1.159 537 W CB 1.007 30.683 29.460 0.360 0.000 1.454 537 W HN 0.550 nan 8.180 nan 0.000 0.569 538 R N 1.090 121.860 120.500 0.450 0.000 2.664 538 R HA 0.714 5.050 4.340 -0.006 0.000 0.260 538 R C -1.306 175.034 176.300 0.068 0.000 1.062 538 R CA -0.853 55.315 56.100 0.112 0.000 0.902 538 R CB 1.004 30.974 30.300 -0.550 0.000 1.258 538 R HN 1.022 nan 8.270 nan 0.000 0.465 539 A N 2.412 125.175 122.820 -0.094 0.000 2.477 539 A HA 0.323 4.639 4.320 -0.006 0.000 0.246 539 A C 0.373 177.754 177.584 -0.338 0.000 1.078 539 A CA -0.448 51.286 52.037 -0.506 0.000 0.770 539 A CB 0.510 19.214 19.000 -0.494 0.000 1.011 539 A HN 0.495 nan 8.150 nan 0.000 0.494 540 V N 2.694 122.407 119.914 -0.336 0.000 2.509 540 V HA 0.341 4.457 4.120 -0.006 0.000 0.297 540 V C 1.524 177.500 176.094 -0.196 0.000 1.014 540 V CA 2.038 64.203 62.300 -0.225 0.000 1.127 540 V CB 0.018 31.735 31.823 -0.178 0.000 0.925 540 V HN 1.975 nan 8.190 nan 0.000 0.480 541 G N 2.535 111.231 108.800 -0.173 0.000 2.130 541 G HA2 -0.023 3.933 3.960 -0.006 0.000 0.216 541 G HA3 -0.023 3.933 3.960 -0.006 0.000 0.216 541 G C -0.100 174.710 174.900 -0.150 0.000 0.999 541 G CA 0.398 45.414 45.100 -0.140 0.000 0.686 541 G HN 1.254 nan 8.290 nan 0.000 0.515 542 E N -1.454 118.628 120.200 -0.197 0.000 2.281 542 E HA 0.910 5.256 4.350 -0.006 0.000 0.262 542 E C 0.466 176.907 176.600 -0.266 0.000 0.933 542 E CA 0.764 57.045 56.400 -0.199 0.000 0.809 542 E CB 0.671 30.257 29.700 -0.189 0.000 1.242 542 E HN 1.366 nan 8.360 nan 0.000 0.418 543 E N -0.180 119.876 120.200 -0.239 0.000 2.244 543 E HA 0.312 4.658 4.350 -0.006 0.000 0.196 543 E C 0.984 177.372 176.600 -0.353 0.000 0.939 543 E CA 0.758 57.006 56.400 -0.254 0.000 0.884 543 E CB -0.010 29.612 29.700 -0.130 0.000 0.850 543 E HN 0.551 nan 8.360 nan 0.000 0.481 544 V N 1.520 121.256 119.914 -0.296 0.000 2.521 544 V HA 0.187 4.303 4.120 -0.006 0.000 0.286 544 V C -0.432 175.413 176.094 -0.415 0.000 1.034 544 V CA -0.601 61.532 62.300 -0.279 0.000 1.045 544 V CB -0.127 31.541 31.823 -0.257 0.000 0.974 544 V HN 0.516 nan 8.190 nan 0.000 0.480 545 W N 3.980 125.145 121.300 -0.225 0.000 2.351 545 W HA 0.423 5.078 4.660 -0.007 0.000 0.311 545 W C 0.652 176.890 176.519 -0.468 0.000 1.168 545 W CA -0.392 56.794 57.345 -0.264 0.000 1.200 545 W CB 0.337 29.694 29.460 -0.171 0.000 1.221 545 W HN 0.548 nan 8.180 nan 0.000 0.519 546 H N 1.493 120.353 119.070 -0.349 0.000 2.482 546 H HA 0.467 5.019 4.556 -0.007 0.000 0.344 546 H C 0.178 174.956 175.328 -0.918 0.000 1.151 546 H CA 0.052 55.662 56.048 -0.730 0.000 1.300 546 H CB 1.771 30.777 29.762 -1.260 0.000 1.494 546 H HN 0.420 nan 8.280 nan 0.000 0.542 547 S N 1.571 116.936 115.700 -0.560 0.000 2.588 547 S HA 0.634 5.101 4.470 -0.006 0.000 0.275 547 S C -0.797 173.776 174.600 -0.046 0.000 1.130 547 S CA -1.082 56.924 58.200 -0.322 0.000 0.855 547 S CB 3.319 66.408 63.200 -0.186 0.000 1.116 547 S HN 0.660 nan 8.310 nan 0.000 0.472 548 K N 0.307 120.759 120.400 0.087 0.000 2.542 548 K HA 0.507 4.823 4.320 -0.006 0.000 0.259 548 K C -2.205 174.236 176.600 -0.265 0.000 0.932 548 K CA -0.532 55.774 56.287 0.031 0.000 0.820 548 K CB 1.400 33.984 32.500 0.140 0.000 1.345 548 K HN 0.725 nan 8.250 nan 0.000 0.432 549 W N 2.580 123.720 121.300 -0.267 0.000 2.512 549 W HA 0.482 5.143 4.660 0.000 0.000 0.335 549 W C -0.789 175.472 176.519 -0.430 0.000 1.088 549 W CA -0.140 57.092 57.345 -0.189 0.000 1.236 549 W CB 1.014 30.426 29.460 -0.081 0.000 1.307 549 W HN 0.372 nan 8.180 nan 0.000 0.567 550 Y N 0.959 121.445 120.300 0.309 0.000 2.477 550 Y HA 0.149 4.697 4.550 -0.004 0.000 0.347 550 Y C 0.238 176.281 175.900 0.238 0.000 0.981 550 Y CA -1.401 56.831 58.100 0.220 0.000 1.033 550 Y CB 1.362 39.916 38.460 0.157 0.000 1.245 550 Y HN 0.285 nan 8.280 nan 0.000 0.455 551 D N 1.432 122.024 120.400 0.320 0.000 2.443 551 D HA 0.094 4.730 4.640 -0.006 0.000 0.239 551 D C 0.710 177.190 176.300 0.300 0.000 1.136 551 D CA 0.517 54.661 54.000 0.241 0.000 0.879 551 D CB 1.828 42.726 40.800 0.163 0.000 1.195 551 D HN 0.816 nan 8.370 nan 0.000 0.443 552 A N 4.812 127.787 122.820 0.258 0.000 1.968 552 A HA -0.131 4.185 4.320 -0.006 0.000 0.217 552 A C 2.080 179.848 177.584 0.307 0.000 1.169 552 A CA 1.202 53.453 52.037 0.356 0.000 0.638 552 A CB -0.233 18.861 19.000 0.156 0.000 0.812 552 A HN 0.737 nan 8.150 nan 0.000 0.446 553 K N 0.014 120.529 120.400 0.191 0.000 2.001 553 K HA -0.209 4.107 4.320 -0.006 0.000 0.208 553 K C 2.042 178.720 176.600 0.130 0.000 1.048 553 K CA 1.728 58.099 56.287 0.140 0.000 0.932 553 K CB -0.256 32.301 32.500 0.095 0.000 0.715 553 K HN 0.544 nan 8.250 nan 0.000 0.437 554 E N -0.106 120.173 120.200 0.132 0.000 2.085 554 E HA -0.222 4.124 4.350 -0.006 0.000 0.194 554 E C 1.771 178.437 176.600 0.109 0.000 0.994 554 E CA 1.280 57.746 56.400 0.109 0.000 0.801 554 E CB -0.155 29.615 29.700 0.117 0.000 0.743 554 E HN 0.457 nan 8.360 nan 0.000 0.453 555 A N 0.674 123.596 122.820 0.170 0.000 1.877 555 A HA -0.199 4.118 4.320 -0.006 0.000 0.216 555 A C 2.356 180.015 177.584 0.125 0.000 1.186 555 A CA 2.189 54.322 52.037 0.160 0.000 0.620 555 A CB -0.802 18.309 19.000 0.185 0.000 0.822 555 A HN 0.451 nan 8.150 nan 0.000 0.443 556 S N -0.750 115.050 115.700 0.168 0.000 2.428 556 S HA -0.042 4.424 4.470 -0.006 0.000 0.230 556 S C 1.905 176.476 174.600 -0.049 0.000 1.014 556 S CA 1.366 59.596 58.200 0.049 0.000 0.957 556 S CB -0.526 62.779 63.200 0.175 0.000 0.784 556 S HN 0.466 nan 8.310 nan 0.000 0.499 557 M N 0.615 120.214 119.600 -0.001 0.000 2.460 557 M HA 0.084 4.560 4.480 -0.006 0.000 0.263 557 M C 1.475 177.739 176.300 -0.060 0.000 1.071 557 M CA 1.074 56.361 55.300 -0.023 0.000 1.096 557 M CB -0.048 32.556 32.600 0.007 0.000 1.408 557 M HN 0.309 nan 8.290 nan 0.000 0.463 558 E N -1.074 119.074 120.200 -0.088 0.000 2.541 558 E HA 0.167 4.513 4.350 -0.006 0.000 0.219 558 E C 0.888 177.365 176.600 -0.205 0.000 0.922 558 E CA 0.513 56.845 56.400 -0.112 0.000 1.095 558 E CB 0.936 30.594 29.700 -0.070 0.000 1.112 558 E HN 0.456 nan 8.360 nan 0.000 0.516 559 G N 2.282 110.882 108.800 -0.334 0.000 2.246 559 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.273 559 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.273 559 G C 0.126 174.699 174.900 -0.546 0.000 1.055 559 G CA 0.697 45.361 45.100 -0.725 0.000 0.851 559 G HN 0.223 nan 8.290 nan 0.000 0.500 560 I N -0.852 119.627 120.570 -0.152 0.000 2.722 560 I HA 0.566 4.732 4.170 -0.006 0.000 0.295 560 I C 0.090 176.206 176.117 -0.003 0.000 1.161 560 I CA -1.424 59.871 61.300 -0.008 0.000 1.032 560 I CB 2.540 40.490 38.000 -0.083 0.000 1.244 560 I HN 0.242 nan 8.210 nan 0.000 0.421 561 V N 0.996 120.801 119.914 -0.181 0.000 2.769 561 V HA 0.707 4.823 4.120 -0.006 0.000 0.312 561 V C -0.392 175.470 176.094 -0.387 0.000 1.061 561 V CA -0.330 61.638 62.300 -0.554 0.000 0.931 561 V CB 1.740 32.829 31.823 -1.222 0.000 1.010 561 V HN 0.705 nan 8.190 nan 0.000 0.433 562 T N 6.107 120.502 114.554 -0.265 0.000 2.758 562 T HA 0.633 4.979 4.350 -0.006 0.000 0.285 562 T C -0.317 174.312 174.700 -0.119 0.000 0.981 562 T CA -0.227 61.779 62.100 -0.157 0.000 0.965 562 T CB 0.918 69.737 68.868 -0.082 0.000 0.927 562 T HN 0.559 nan 8.240 nan 0.000 0.448 563 I N 4.305 124.690 120.570 -0.308 0.000 2.488 563 I HA 0.562 4.728 4.170 -0.006 0.000 0.299 563 I C 0.485 176.295 176.117 -0.512 0.000 0.984 563 I CA -0.790 60.158 61.300 -0.586 0.000 1.250 563 I CB 1.365 38.854 38.000 -0.852 0.000 1.389 563 I HN 0.442 nan 8.210 nan 0.000 0.488 564 V N 0.629 120.232 119.914 -0.517 0.000 3.158 564 V HA 0.949 5.065 4.120 -0.006 0.000 0.311 564 V C 0.529 176.535 176.094 -0.145 0.000 1.181 564 V CA -0.464 61.691 62.300 -0.241 0.000 1.054 564 V CB 1.138 32.911 31.823 -0.083 0.000 1.085 564 V HN 1.022 nan 8.190 nan 0.000 0.446 565 G N 0.608 109.372 108.800 -0.058 0.000 2.198 565 G HA2 -0.168 3.788 3.960 -0.006 0.000 0.257 565 G HA3 -0.168 3.788 3.960 -0.006 0.000 0.257 565 G C -0.295 174.609 174.900 0.007 0.000 1.042 565 G CA 0.528 45.635 45.100 0.012 0.000 0.791 565 G HN 0.966 nan 8.290 nan 0.000 0.502 566 L N -0.634 120.548 121.223 -0.068 0.000 2.399 566 L HA 0.489 4.825 4.340 -0.006 0.000 0.266 566 L C 0.970 177.900 176.870 0.100 0.000 1.114 566 L CA -0.682 54.117 54.840 -0.067 0.000 0.804 566 L CB 0.890 42.782 42.059 -0.278 0.000 1.146 566 L HN 0.025 nan 8.230 nan 0.000 0.451 567 K N 2.464 123.023 120.400 0.265 0.000 2.118 567 K HA 0.384 4.700 4.320 -0.006 0.000 0.267 567 K C -2.309 174.409 176.600 0.196 0.000 0.991 567 K CA -1.616 54.789 56.287 0.198 0.000 0.916 567 K CB 1.093 33.701 32.500 0.180 0.000 1.041 567 K HN 0.314 nan 8.250 nan 0.000 0.455 568 P HA 0.009 nan 4.420 nan 0.000 0.274 568 P C -0.214 177.140 177.300 0.090 0.000 1.256 568 P CA 0.269 63.434 63.100 0.107 0.000 0.795 568 P CB 0.205 31.948 31.700 0.073 0.000 1.038 569 E N -1.765 118.481 120.200 0.077 0.000 2.365 569 E HA -0.190 4.156 4.350 -0.006 0.000 0.237 569 E C -0.246 176.365 176.600 0.018 0.000 1.238 569 E CA 1.593 58.020 56.400 0.045 0.000 0.718 569 E CB -2.806 26.909 29.700 0.025 0.000 1.218 569 E HN 0.557 nan 8.360 nan 0.000 0.387 570 T N 0.392 114.968 114.554 0.036 0.000 2.886 570 T HA 0.605 4.951 4.350 -0.006 0.000 0.292 570 T C 0.126 174.727 174.700 -0.166 0.000 1.012 570 T CA 0.115 62.160 62.100 -0.092 0.000 0.982 570 T CB 1.861 70.648 68.868 -0.135 0.000 1.018 570 T HN 0.360 nan 8.240 nan 0.000 0.451 571 T N 3.432 117.816 114.554 -0.284 0.000 2.780 571 T HA 0.491 4.837 4.350 -0.006 0.000 0.294 571 T C -0.900 173.469 174.700 -0.552 0.000 0.949 571 T CA -0.147 61.768 62.100 -0.308 0.000 1.074 571 T CB 0.071 68.823 68.868 -0.193 0.000 0.910 571 T HN 0.386 nan 8.240 nan 0.000 0.501 572 Y N 0.723 120.695 120.300 -0.545 0.000 2.562 572 Y HA 0.628 5.175 4.550 -0.006 0.000 0.343 572 Y C 0.207 175.881 175.900 -0.377 0.000 1.025 572 Y CA -1.198 56.603 58.100 -0.497 0.000 1.082 572 Y CB 1.698 39.714 38.460 -0.740 0.000 1.264 572 Y HN 0.737 nan 8.280 nan 0.000 0.478 573 A N 1.577 124.464 122.820 0.111 0.000 2.350 573 A HA 0.781 5.097 4.320 -0.006 0.000 0.324 573 A C -1.558 176.337 177.584 0.519 0.000 1.118 573 A CA -0.736 51.456 52.037 0.259 0.000 0.783 573 A CB 1.447 20.588 19.000 0.235 0.000 1.236 573 A HN 0.591 nan 8.150 nan 0.000 0.457 574 V N 3.304 123.531 119.914 0.522 0.000 2.876 574 V HA 0.907 5.023 4.120 -0.006 0.000 0.312 574 V C -0.701 175.579 176.094 0.310 0.000 1.085 574 V CA -0.691 61.926 62.300 0.528 0.000 0.945 574 V CB 1.935 34.050 31.823 0.487 0.000 1.017 574 V HN 1.221 nan 8.190 nan 0.000 0.428 575 R N 5.273 125.883 120.500 0.183 0.000 2.799 575 R HA 0.804 5.140 4.340 -0.006 0.000 0.270 575 R C -2.165 174.101 176.300 -0.056 0.000 1.010 575 R CA -1.008 55.094 56.100 0.004 0.000 0.916 575 R CB 2.198 32.414 30.300 -0.140 0.000 1.228 575 R HN 0.626 nan 8.270 nan 0.000 0.469 576 L N 0.547 121.712 121.223 -0.097 0.000 2.422 576 L HA 0.813 5.149 4.340 -0.006 0.000 0.264 576 L C -1.064 175.738 176.870 -0.114 0.000 0.984 576 L CA -0.922 53.838 54.840 -0.132 0.000 0.819 576 L CB 2.394 44.332 42.059 -0.202 0.000 1.330 576 L HN 1.008 nan 8.230 nan 0.000 0.410 577 A N 1.989 124.739 122.820 -0.117 0.000 2.498 577 A HA 0.954 5.270 4.320 -0.006 0.000 0.298 577 A C -1.187 176.356 177.584 -0.068 0.000 1.075 577 A CA -0.427 51.551 52.037 -0.097 0.000 0.714 577 A CB 1.968 20.874 19.000 -0.155 0.000 1.299 577 A HN 0.725 nan 8.150 nan 0.000 0.407 578 A N 0.450 123.209 122.820 -0.103 0.000 2.337 578 A HA 0.718 5.034 4.320 -0.006 0.000 0.329 578 A C -1.008 176.462 177.584 -0.190 0.000 1.146 578 A CA -0.443 51.414 52.037 -0.300 0.000 0.800 578 A CB 0.948 19.762 19.000 -0.310 0.000 1.220 578 A HN 1.634 nan 8.150 nan 0.000 0.472 579 L N 2.877 123.993 121.223 -0.179 0.000 2.296 579 L HA 0.565 4.901 4.340 -0.006 0.000 0.286 579 L C -0.209 176.572 176.870 -0.149 0.000 1.023 579 L CA -0.261 54.541 54.840 -0.065 0.000 0.812 579 L CB 1.157 43.288 42.059 0.121 0.000 1.223 579 L HN 0.915 nan 8.230 nan 0.000 0.421 580 N N 2.775 121.365 118.700 -0.182 0.000 2.813 580 N HA 0.449 5.186 4.740 -0.006 0.000 0.320 580 N C 0.860 176.134 175.510 -0.394 0.000 1.315 580 N CA -0.271 52.638 53.050 -0.235 0.000 0.871 580 N CB 0.198 38.563 38.487 -0.203 0.000 1.241 580 N HN 0.470 nan 8.380 nan 0.000 0.602 581 G N -0.687 107.756 108.800 -0.595 0.000 2.462 581 G HA2 -0.299 3.657 3.960 -0.006 0.000 0.220 581 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.220 581 G C 1.176 175.060 174.900 -1.693 0.000 1.121 581 G CA 0.842 45.253 45.100 -1.148 0.000 0.758 581 G HN 0.676 nan 8.290 nan 0.000 0.559 582 K N -0.258 119.351 120.400 -1.318 0.000 2.116 582 K HA 0.290 4.606 4.320 -0.006 0.000 0.203 582 K C 1.135 177.457 176.600 -0.464 0.000 1.052 582 K CA 0.971 56.693 56.287 -0.942 0.000 0.952 582 K CB 0.020 32.280 32.500 -0.399 0.000 0.729 582 K HN 0.397 nan 8.250 nan 0.000 0.446 583 G N 0.016 108.609 108.800 -0.345 0.000 2.345 583 G HA2 0.125 4.081 3.960 -0.006 0.000 0.285 583 G HA3 0.125 4.081 3.960 -0.006 0.000 0.285 583 G C -2.178 172.653 174.900 -0.115 0.000 1.297 583 G CA -0.811 44.179 45.100 -0.183 0.000 0.875 583 G HN 0.090 nan 8.290 nan 0.000 0.506 584 L N 1.557 122.755 121.223 -0.042 0.000 2.349 584 L HA 0.672 5.008 4.340 -0.006 0.000 0.275 584 L C 1.238 178.080 176.870 -0.047 0.000 1.115 584 L CA 0.917 55.749 54.840 -0.013 0.000 0.820 584 L CB 0.818 42.905 42.059 0.046 0.000 1.135 584 L HN 1.102 nan 8.230 nan 0.000 0.445 585 G N 2.983 111.747 108.800 -0.061 0.000 2.525 585 G HA2 0.168 4.124 3.960 -0.006 0.000 0.287 585 G HA3 0.168 4.124 3.960 -0.006 0.000 0.287 585 G C -0.617 174.251 174.900 -0.054 0.000 1.350 585 G CA -0.601 44.464 45.100 -0.057 0.000 1.039 585 G HN 0.724 nan 8.290 nan 0.000 0.513 586 E N -0.889 119.285 120.200 -0.043 0.000 2.452 586 E HA 0.063 4.409 4.350 -0.006 0.000 0.261 586 E C -0.128 176.440 176.600 -0.054 0.000 0.987 586 E CA -0.043 56.332 56.400 -0.042 0.000 0.926 586 E CB 0.273 29.958 29.700 -0.025 0.000 0.934 586 E HN 0.194 nan 8.360 nan 0.000 0.452 587 I N 3.560 124.085 120.570 -0.075 0.000 2.396 587 I HA 0.044 4.210 4.170 -0.006 0.000 0.292 587 I C 0.795 176.868 176.117 -0.074 0.000 0.999 587 I CA -0.527 60.711 61.300 -0.104 0.000 1.310 587 I CB 1.423 39.319 38.000 -0.173 0.000 1.404 587 I HN 0.527 nan 8.210 nan 0.000 0.496 588 S N 4.951 120.613 115.700 -0.063 0.000 2.580 588 S HA 0.404 4.870 4.470 -0.006 0.000 0.266 588 S C 0.329 174.913 174.600 -0.027 0.000 1.354 588 S CA -0.828 57.356 58.200 -0.027 0.000 1.008 588 S CB 0.863 64.057 63.200 -0.011 0.000 0.898 588 S HN 0.752 nan 8.310 nan 0.000 0.555 589 A N 1.352 124.175 122.820 0.006 0.000 2.483 589 A HA 0.545 4.861 4.320 -0.006 0.000 0.238 589 A C 0.802 178.419 177.584 0.055 0.000 1.070 589 A CA -0.069 51.986 52.037 0.030 0.000 0.770 589 A CB -0.779 18.246 19.000 0.042 0.000 1.008 589 A HN 1.651 nan 8.150 nan 0.000 0.497 590 A N 1.927 124.807 122.820 0.100 0.000 2.388 590 A HA 0.552 4.868 4.320 -0.006 0.000 0.257 590 A C 0.529 178.212 177.584 0.165 0.000 1.095 590 A CA -0.082 52.058 52.037 0.173 0.000 0.791 590 A CB 0.019 19.212 19.000 0.321 0.000 1.029 590 A HN 0.915 nan 8.150 nan 0.000 0.489 591 S N 1.500 117.315 115.700 0.192 0.000 2.475 591 S HA 0.377 4.843 4.470 -0.006 0.000 0.298 591 S C -0.350 174.402 174.600 0.253 0.000 1.119 591 S CA -0.599 57.715 58.200 0.190 0.000 1.085 591 S CB 1.171 64.473 63.200 0.170 0.000 1.028 591 S HN 0.751 nan 8.310 nan 0.000 0.489 592 E N 1.631 121.946 120.200 0.192 0.000 2.242 592 E HA 0.608 4.954 4.350 -0.006 0.000 0.275 592 E C -0.909 175.835 176.600 0.239 0.000 1.002 592 E CA -0.495 55.993 56.400 0.147 0.000 0.841 592 E CB 1.090 30.826 29.700 0.060 0.000 1.109 592 E HN 0.575 nan 8.360 nan 0.000 0.394 593 F N -0.659 119.358 119.950 0.112 0.000 2.686 593 F HA 0.599 5.122 4.527 -0.007 0.000 0.311 593 F C -1.265 174.607 175.800 0.119 0.000 1.128 593 F CA -1.287 56.767 58.000 0.091 0.000 0.946 593 F CB 1.353 40.397 39.000 0.073 0.000 1.336 593 F HN 0.121 nan 8.300 nan 0.000 0.457 594 K N 1.376 121.920 120.400 0.240 0.000 2.345 594 K HA 0.527 4.843 4.320 -0.006 0.000 0.255 594 K C -0.771 175.996 176.600 0.279 0.000 0.934 594 K CA -0.629 55.738 56.287 0.134 0.000 0.801 594 K CB 1.962 34.501 32.500 0.065 0.000 1.137 594 K HN 0.962 nan 8.250 nan 0.000 0.424 595 T N 0.491 115.207 114.554 0.271 0.000 2.868 595 T HA 0.179 4.525 4.350 -0.006 0.000 0.292 595 T C 0.356 175.144 174.700 0.146 0.000 1.028 595 T CA -0.604 61.650 62.100 0.256 0.000 1.059 595 T CB 0.967 69.998 68.868 0.271 0.000 0.991 595 T HN 0.557 nan 8.240 nan 0.000 0.531 596 Q N 1.635 121.500 119.800 0.109 0.000 2.471 596 Q HA 0.370 4.706 4.340 -0.006 0.000 0.223 596 Q C -1.996 174.040 176.000 0.060 0.000 1.045 596 Q CA -1.638 54.204 55.803 0.064 0.000 0.956 596 Q CB 0.154 28.913 28.738 0.035 0.000 1.249 596 Q HN 0.559 nan 8.270 nan 0.000 0.549 597 P HA 0.000 nan 4.420 nan 0.000 0.216 597 P CA 0.000 63.121 63.100 0.036 0.000 0.800 597 P CB 0.000 31.714 31.700 0.024 0.000 0.726