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 3ha0_1_A DATA FIRST_RESID 336 DATA SEQUENCE VSAYLSRPSP FDLFIRKSPT ITcLVVDLAP SKGTVQLTWS RASGKPVQHS DATA SEQUENCE TRKEEKQRNG TLTVTSTLPV GTRDWIEGET YQcRVTHPHL PRALMRSTTK DATA SEQUENCE TSGPRAAPEV YAFATPEWPG SRDKRTLAcL IQNFMPEDIS VQWLHNEVQL DATA SEQUENCE PDARHSTTQP RKTKGSGFFV FSRLEVTRAE WEQKDEFIcR AVHEAASPSQ DATA SEQUENCE TVQRAVSVN 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 336 V HA 0.000 nan 4.120 nan 0.000 0.244 336 V C 0.000 176.031 176.094 -0.106 0.000 1.182 336 V CA 0.000 62.255 62.300 -0.076 0.000 1.235 336 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 337 S N 2.564 118.187 115.700 -0.129 0.000 2.651 337 S HA 0.938 5.047 4.470 -0.602 0.000 0.291 337 S C 0.093 174.472 174.600 -0.368 0.000 1.141 337 S CA -0.100 57.928 58.200 -0.286 0.000 1.027 337 S CB 2.027 65.051 63.200 -0.294 0.000 1.043 337 S HN 1.411 nan 8.310 nan 0.000 0.530 338 A N 1.940 124.416 122.820 -0.573 0.000 2.442 338 A HA 0.676 4.635 4.320 -0.602 0.000 0.284 338 A C -1.743 175.542 177.584 -0.499 0.000 1.058 338 A CA -0.616 51.177 52.037 -0.407 0.000 0.738 338 A CB 0.494 19.362 19.000 -0.220 0.000 1.242 338 A HN 0.713 nan 8.150 nan 0.000 0.421 339 Y N 1.277 121.578 120.300 0.003 0.000 2.409 339 Y HA 0.703 4.892 4.550 -0.601 0.000 0.339 339 Y C -0.220 175.703 175.900 0.039 0.000 1.033 339 Y CA -1.080 57.033 58.100 0.022 0.000 1.094 339 Y CB 2.151 40.625 38.460 0.023 0.000 1.210 339 Y HN 0.577 nan 8.280 nan 0.000 0.456 340 L N 3.385 124.734 121.223 0.210 0.000 2.372 340 L HA 0.619 4.598 4.340 -0.602 0.000 0.274 340 L C -0.459 176.521 176.870 0.182 0.000 0.988 340 L CA -0.444 54.512 54.840 0.193 0.000 0.833 340 L CB 1.302 43.470 42.059 0.180 0.000 1.236 340 L HN 0.668 nan 8.230 nan 0.000 0.410 341 S N 4.330 120.120 115.700 0.150 0.000 2.593 341 S HA 0.766 4.875 4.470 -0.602 0.000 0.297 341 S C 0.047 174.671 174.600 0.040 0.000 1.112 341 S CA -0.894 57.358 58.200 0.086 0.000 1.043 341 S CB 1.740 64.964 63.200 0.041 0.000 1.054 341 S HN 0.685 nan 8.310 nan 0.000 0.516 342 R N 0.713 121.221 120.500 0.014 0.000 2.546 342 R HA 0.502 4.480 4.340 -0.602 0.000 0.266 342 R C -2.462 173.673 176.300 -0.276 0.000 1.086 342 R CA -1.918 54.120 56.100 -0.103 0.000 1.160 342 R CB -0.062 30.289 30.300 0.085 0.000 1.138 342 R HN 0.472 nan 8.270 nan 0.000 0.567 343 P HA -0.002 nan 4.420 nan 0.000 0.272 343 P C -0.719 176.392 177.300 -0.314 0.000 1.223 343 P CA -0.292 62.504 63.100 -0.506 0.000 0.784 343 P CB 0.698 31.916 31.700 -0.804 0.000 0.923 344 S N 1.917 117.487 115.700 -0.217 0.000 2.564 344 S HA 0.179 4.288 4.470 -0.602 0.000 0.278 344 S C -1.736 172.778 174.600 -0.143 0.000 1.333 344 S CA -0.710 57.423 58.200 -0.111 0.000 1.048 344 S CB 0.179 63.367 63.200 -0.020 0.000 0.900 344 S HN 0.235 nan 8.310 nan 0.000 0.505 345 P HA -0.105 nan 4.420 nan 0.000 0.216 345 P C 1.158 178.494 177.300 0.061 0.000 1.150 345 P CA 0.836 63.938 63.100 0.003 0.000 0.837 345 P CB -0.088 31.724 31.700 0.188 0.000 0.786 346 F N 1.190 121.118 119.950 -0.037 0.000 2.095 346 F HA -0.210 3.956 4.527 -0.602 0.000 0.298 346 F C 1.693 177.444 175.800 -0.080 0.000 1.104 346 F CA 1.801 59.786 58.000 -0.025 0.000 1.232 346 F CB -0.800 38.187 39.000 -0.022 0.000 0.987 346 F HN -0.152 nan 8.300 nan 0.000 0.475 347 D N 0.047 120.357 120.400 -0.149 0.000 2.178 347 D HA -0.129 4.150 4.640 -0.602 0.000 0.202 347 D C 2.213 178.292 176.300 -0.368 0.000 0.974 347 D CA 0.949 54.778 54.000 -0.285 0.000 0.841 347 D CB -0.372 40.318 40.800 -0.184 0.000 0.953 347 D HN 0.296 nan 8.370 nan 0.000 0.478 348 L N -0.664 120.283 121.223 -0.460 0.000 2.049 348 L HA 0.004 3.983 4.340 -0.602 0.000 0.203 348 L C 1.749 178.276 176.870 -0.572 0.000 1.074 348 L CA 1.645 56.088 54.840 -0.660 0.000 0.749 348 L CB -0.611 40.800 42.059 -1.081 0.000 0.907 348 L HN -0.058 nan 8.230 nan 0.000 0.439 349 F N -1.902 117.968 119.950 -0.134 0.000 2.656 349 F HA 0.106 4.272 4.527 -0.602 0.000 0.291 349 F C 1.901 177.607 175.800 -0.156 0.000 1.122 349 F CA -0.224 57.712 58.000 -0.108 0.000 1.427 349 F CB 0.132 39.097 39.000 -0.060 0.000 1.125 349 F HN -0.031 nan 8.300 nan 0.000 0.583 350 I N -0.010 120.473 120.570 -0.146 0.000 2.900 350 I HA 0.043 3.852 4.170 -0.602 0.000 0.251 350 I C 1.983 177.891 176.117 -0.347 0.000 1.102 350 I CA 0.916 62.055 61.300 -0.268 0.000 1.457 350 I CB -1.147 36.584 38.000 -0.448 0.000 1.285 350 I HN 0.012 nan 8.210 nan 0.000 0.459 351 R N 1.320 121.494 120.500 -0.543 0.000 2.299 351 R HA 0.059 4.038 4.340 -0.602 0.000 0.197 351 R C 0.089 176.245 176.300 -0.239 0.000 0.971 351 R CA -0.036 55.839 56.100 -0.375 0.000 1.030 351 R CB 0.020 30.070 30.300 -0.417 0.000 0.932 351 R HN 0.281 nan 8.270 nan 0.000 0.477 352 K N 1.232 121.494 120.400 -0.231 0.000 3.177 352 K HA -0.153 3.806 4.320 -0.602 0.000 0.266 352 K C -0.652 175.849 176.600 -0.164 0.000 0.937 352 K CA 1.053 57.238 56.287 -0.169 0.000 0.702 352 K CB -1.527 30.912 32.500 -0.102 0.000 1.365 352 K HN 0.325 nan 8.250 nan 0.000 0.466 353 S N -0.996 114.583 115.700 -0.202 0.000 2.293 353 S HA 0.328 4.437 4.470 -0.602 0.000 0.154 353 S C -2.240 172.224 174.600 -0.227 0.000 1.602 353 S CA -1.271 56.820 58.200 -0.182 0.000 1.260 353 S CB 1.558 64.673 63.200 -0.142 0.000 1.270 353 S HN -0.029 nan 8.310 nan 0.000 0.416 354 P HA 0.466 nan 4.420 nan 0.000 0.274 354 P C -0.173 176.910 177.300 -0.361 0.000 1.237 354 P CA 0.070 62.947 63.100 -0.371 0.000 0.793 354 P CB 1.185 32.586 31.700 -0.498 0.000 0.977 355 T N -1.406 112.917 114.554 -0.385 0.000 2.883 355 T HA 0.761 4.750 4.350 -0.602 0.000 0.301 355 T C -0.108 174.338 174.700 -0.423 0.000 1.158 355 T CA -0.891 60.980 62.100 -0.381 0.000 1.007 355 T CB 1.105 69.817 68.868 -0.260 0.000 1.186 355 T HN 0.462 nan 8.240 nan 0.000 0.499 356 I N -1.113 119.197 120.570 -0.433 0.000 2.646 356 I HA 0.786 4.595 4.170 -0.602 0.000 0.299 356 I C -1.104 174.938 176.117 -0.124 0.000 1.036 356 I CA -0.895 60.223 61.300 -0.305 0.000 1.074 356 I CB 2.506 40.314 38.000 -0.319 0.000 1.258 356 I HN 0.591 nan 8.210 nan 0.000 0.430 357 T N 4.498 119.079 114.554 0.045 0.000 2.809 357 T HA 0.266 4.255 4.350 -0.602 0.000 0.284 357 T C -0.831 174.028 174.700 0.265 0.000 0.992 357 T CA -0.315 61.880 62.100 0.158 0.000 0.957 357 T CB 1.029 69.941 68.868 0.073 0.000 0.942 357 T HN 0.746 nan 8.240 nan 0.000 0.439 358 c N 6.146 124.960 118.600 0.356 0.000 2.225 358 c HA 0.681 4.890 4.570 -0.602 0.000 0.328 358 c C -0.116 174.049 174.090 0.125 0.000 1.187 358 c CA -0.856 55.587 56.329 0.191 0.000 1.665 358 c CB -1.701 40.783 42.510 -0.044 0.000 2.253 358 c HN 0.787 nan 8.230 nan 0.000 0.497 359 L N 7.911 129.221 121.223 0.145 0.000 2.275 359 L HA 0.694 4.673 4.340 -0.602 0.000 0.288 359 L C -0.560 176.392 176.870 0.136 0.000 1.046 359 L CA 0.228 55.160 54.840 0.153 0.000 0.805 359 L CB 1.433 43.611 42.059 0.197 0.000 1.193 359 L HN 0.485 nan 8.230 nan 0.000 0.426 360 V N 6.238 126.197 119.914 0.074 0.000 2.378 360 V HA 0.458 4.217 4.120 -0.602 0.000 0.288 360 V C -0.333 175.785 176.094 0.039 0.000 1.016 360 V CA -0.698 61.612 62.300 0.017 0.000 0.840 360 V CB 1.644 33.452 31.823 -0.025 0.000 0.994 360 V HN 0.526 nan 8.190 nan 0.000 0.431 361 V N 3.738 123.682 119.914 0.050 0.000 2.370 361 V HA 0.468 4.227 4.120 -0.602 0.000 0.283 361 V C -0.491 175.606 176.094 0.004 0.000 1.023 361 V CA -0.340 61.996 62.300 0.060 0.000 0.857 361 V CB 1.826 33.736 31.823 0.144 0.000 0.985 361 V HN 0.882 nan 8.190 nan 0.000 0.443 362 D N 3.836 124.230 120.400 -0.010 0.000 2.462 362 D HA 0.524 4.803 4.640 -0.602 0.000 0.245 362 D C 0.671 176.958 176.300 -0.023 0.000 1.122 362 D CA -0.248 53.729 54.000 -0.038 0.000 0.864 362 D CB 1.782 42.538 40.800 -0.073 0.000 1.098 362 D HN 0.318 nan 8.370 nan 0.000 0.541 363 L N 2.883 124.097 121.223 -0.016 0.000 1.970 363 L HA 0.305 4.284 4.340 -0.602 0.000 0.212 363 L C 1.454 178.317 176.870 -0.011 0.000 1.071 363 L CA 2.025 56.861 54.840 -0.006 0.000 0.751 363 L CB -1.384 nan 42.059 nan 0.000 0.889 363 L HN 0.623 nan 8.230 nan 0.000 0.432 364 A N 1.159 123.967 122.820 -0.019 0.000 2.508 364 A HA 0.656 4.615 4.320 -0.602 0.000 0.336 364 A C -2.599 174.965 177.584 -0.034 0.000 1.360 364 A CA -1.235 50.792 52.037 -0.016 0.000 0.841 364 A CB -0.064 18.933 19.000 -0.005 0.000 1.136 364 A HN 0.498 nan 8.150 nan 0.000 0.489 365 P HA 0.284 nan 4.420 nan 0.000 0.290 365 P C 0.543 177.829 177.300 -0.023 0.000 1.275 365 P CA -0.437 62.624 63.100 -0.064 0.000 0.841 365 P CB 1.830 33.498 31.700 -0.053 0.000 1.042 366 S N 0.724 116.420 115.700 -0.006 0.000 2.575 366 S HA 0.035 4.144 4.470 -0.602 0.000 0.215 366 S C 0.459 175.099 174.600 0.067 0.000 0.966 366 S CA -0.338 57.893 58.200 0.051 0.000 0.911 366 S CB -0.685 62.583 63.200 0.113 0.000 0.780 366 S HN 0.393 nan 8.310 nan 0.000 0.514 367 K N 0.783 121.218 120.400 0.058 0.000 3.125 367 K HA -0.106 3.853 4.320 -0.602 0.000 0.268 367 K C 0.591 177.253 176.600 0.104 0.000 1.078 367 K CA 0.745 57.070 56.287 0.062 0.000 0.775 367 K CB -2.551 29.970 32.500 0.035 0.000 1.253 367 K HN 0.610 nan 8.250 nan 0.000 0.486 368 G N -0.107 108.826 108.800 0.221 0.000 2.666 368 G HA2 0.363 3.962 3.960 -0.602 0.000 0.207 368 G HA3 0.363 3.962 3.960 -0.602 0.000 0.207 368 G C -0.475 174.506 174.900 0.134 0.000 1.481 368 G CA -0.132 45.087 45.100 0.198 0.000 1.071 368 G HN 0.122 nan 8.290 nan 0.000 0.572 369 T N 0.906 115.503 114.554 0.072 0.000 3.053 369 T HA 0.408 4.397 4.350 -0.602 0.000 0.363 369 T C 0.085 174.847 174.700 0.102 0.000 1.239 369 T CA -0.344 61.793 62.100 0.061 0.000 1.071 369 T CB 0.602 69.475 68.868 0.009 0.000 1.089 369 T HN 0.743 nan 8.240 nan 0.000 0.527 370 V N 2.494 122.505 119.914 0.162 0.000 2.470 370 V HA 0.439 4.198 4.120 -0.602 0.000 0.276 370 V C -0.219 175.908 176.094 0.054 0.000 1.040 370 V CA -0.528 61.857 62.300 0.141 0.000 1.008 370 V CB 0.446 32.327 31.823 0.096 0.000 0.990 370 V HN 0.738 nan 8.190 nan 0.000 0.477 371 Q N 5.182 124.999 119.800 0.029 0.000 2.271 371 Q HA 0.623 4.602 4.340 -0.602 0.000 0.258 371 Q C -0.957 175.018 176.000 -0.042 0.000 0.936 371 Q CA -0.492 55.310 55.803 -0.001 0.000 0.909 371 Q CB 2.433 31.169 28.738 -0.004 0.000 1.253 371 Q HN 0.803 nan 8.270 nan 0.000 0.440 372 L N 2.912 124.097 121.223 -0.064 0.000 2.295 372 L HA 0.409 4.388 4.340 -0.602 0.000 0.281 372 L C -0.493 176.259 176.870 -0.197 0.000 1.018 372 L CA -0.416 54.321 54.840 -0.172 0.000 0.841 372 L CB 1.374 43.319 42.059 -0.189 0.000 1.218 372 L HN 0.592 nan 8.230 nan 0.000 0.424 373 T N 1.057 115.485 114.554 -0.211 0.000 2.795 373 T HA 0.377 4.366 4.350 -0.602 0.000 0.282 373 T C -0.614 173.968 174.700 -0.196 0.000 0.980 373 T CA -0.276 61.755 62.100 -0.115 0.000 1.012 373 T CB 0.867 69.714 68.868 -0.035 0.000 0.936 373 T HN 0.277 nan 8.240 nan 0.000 0.457 374 W N 2.082 123.414 121.300 0.053 0.000 2.448 374 W HA 0.579 4.878 4.660 -0.602 0.000 0.339 374 W C 0.412 176.973 176.519 0.069 0.000 1.124 374 W CA -0.391 56.997 57.345 0.072 0.000 1.262 374 W CB 1.259 30.768 29.460 0.081 0.000 1.251 374 W HN 0.728 nan 8.180 nan 0.000 0.597 375 S N 1.217 117.148 115.700 0.385 0.000 2.552 375 S HA 0.626 4.734 4.470 -0.602 0.000 0.272 375 S C -1.081 173.628 174.600 0.182 0.000 1.150 375 S CA -1.405 56.925 58.200 0.217 0.000 0.849 375 S CB 1.716 64.988 63.200 0.119 0.000 1.113 375 S HN 0.538 nan 8.310 nan 0.000 0.458 376 R N 0.254 120.793 120.500 0.065 0.000 2.674 376 R HA 0.752 4.731 4.340 -0.602 0.000 0.266 376 R C 1.233 177.492 176.300 -0.069 0.000 1.016 376 R CA -0.436 55.615 56.100 -0.082 0.000 1.062 376 R CB 1.146 31.344 30.300 -0.169 0.000 1.142 376 R HN 0.831 nan 8.270 nan 0.000 0.517 377 A N 0.617 123.366 122.820 -0.118 0.000 1.970 377 A HA -0.124 3.835 4.320 -0.602 0.000 0.216 377 A C 1.958 179.501 177.584 -0.068 0.000 1.170 377 A CA 1.558 53.549 52.037 -0.077 0.000 0.645 377 A CB -0.362 18.586 19.000 -0.086 0.000 0.816 377 A HN 0.773 nan 8.150 nan 0.000 0.447 378 S N -1.918 113.728 115.700 -0.090 0.000 2.428 378 S HA 0.310 4.419 4.470 -0.602 0.000 0.230 378 S C 1.591 176.165 174.600 -0.043 0.000 1.014 378 S CA 1.303 59.463 58.200 -0.066 0.000 0.957 378 S CB -0.285 62.869 63.200 -0.077 0.000 0.784 378 S HN 1.821 nan 8.310 nan 0.000 0.499 379 G N 0.884 109.661 108.800 -0.038 0.000 2.179 379 G HA2 -0.211 3.388 3.960 -0.602 0.000 0.220 379 G HA3 -0.211 3.388 3.960 -0.602 0.000 0.220 379 G C 0.005 174.898 174.900 -0.013 0.000 0.990 379 G CA -0.052 45.038 45.100 -0.018 0.000 0.646 379 G HN 0.564 nan 8.290 nan 0.000 0.517 380 K N 1.560 121.946 120.400 -0.023 0.000 2.276 380 K HA 0.394 4.353 4.320 -0.602 0.000 0.259 380 K C -1.915 174.687 176.600 0.003 0.000 1.001 380 K CA -0.771 55.508 56.287 -0.013 0.000 0.927 380 K CB 0.581 33.069 32.500 -0.020 0.000 0.969 380 K HN 0.184 nan 8.250 nan 0.000 0.490 381 P HA 0.055 nan 4.420 nan 0.000 0.277 381 P C -0.734 176.577 177.300 0.019 0.000 1.240 381 P CA -0.473 62.632 63.100 0.008 0.000 0.798 381 P CB 0.842 32.535 31.700 -0.013 0.000 0.979 382 V N -0.584 119.346 119.914 0.025 0.000 2.630 382 V HA 0.420 4.179 4.120 -0.602 0.000 0.305 382 V C 0.310 176.356 176.094 -0.081 0.000 1.046 382 V CA -0.883 61.431 62.300 0.023 0.000 0.934 382 V CB 0.812 32.691 31.823 0.092 0.000 1.003 382 V HN 0.470 nan 8.190 nan 0.000 0.451 383 Q N 0.863 120.590 119.800 -0.122 0.000 2.584 383 Q HA 0.286 4.265 4.340 -0.602 0.000 0.218 383 Q C -0.517 175.369 176.000 -0.191 0.000 1.079 383 Q CA -0.260 55.423 55.803 -0.200 0.000 1.008 383 Q CB 0.353 29.007 28.738 -0.141 0.000 1.267 383 Q HN 0.860 nan 8.270 nan 0.000 0.586 384 H N -0.148 118.906 119.070 -0.027 0.000 2.886 384 H HA 0.126 4.321 4.556 -0.602 0.000 0.329 384 H C -0.180 175.127 175.328 -0.036 0.000 1.044 384 H CA -0.214 55.830 56.048 -0.008 0.000 1.456 384 H CB 0.560 30.322 29.762 0.001 0.000 1.464 384 H HN 0.451 nan 8.280 nan 0.000 0.573 385 S N 2.532 118.305 115.700 0.122 0.000 2.525 385 S HA 0.330 4.439 4.470 -0.602 0.000 0.290 385 S C 0.132 174.792 174.600 0.101 0.000 1.152 385 S CA -1.131 57.104 58.200 0.059 0.000 1.072 385 S CB 1.576 64.840 63.200 0.106 0.000 1.027 385 S HN 0.546 nan 8.310 nan 0.000 0.500 386 T N 2.756 117.347 114.554 0.062 0.000 2.899 386 T HA 0.418 4.406 4.350 -0.602 0.000 0.295 386 T C 0.117 174.874 174.700 0.096 0.000 1.033 386 T CA -0.344 61.793 62.100 0.061 0.000 1.084 386 T CB 0.308 69.194 68.868 0.030 0.000 0.979 386 T HN 0.742 nan 8.240 nan 0.000 0.532 387 R N 1.206 121.752 120.500 0.076 0.000 2.725 387 R HA 0.584 4.563 4.340 -0.602 0.000 0.277 387 R C -1.489 174.843 176.300 0.053 0.000 0.987 387 R CA -0.899 55.249 56.100 0.079 0.000 0.901 387 R CB 1.145 31.493 30.300 0.080 0.000 1.207 387 R HN 0.531 nan 8.270 nan 0.000 0.463 388 K N 3.350 123.781 120.400 0.051 0.000 2.550 388 K HA 0.283 4.242 4.320 -0.602 0.000 0.252 388 K C -1.700 174.921 176.600 0.035 0.000 0.943 388 K CA -0.446 55.864 56.287 0.037 0.000 0.806 388 K CB 2.180 34.700 32.500 0.033 0.000 1.289 388 K HN 0.799 nan 8.250 nan 0.000 0.435 389 E N 2.498 122.715 120.200 0.028 0.000 2.238 389 E HA 0.376 4.365 4.350 -0.602 0.000 0.267 389 E C -1.168 175.444 176.600 0.020 0.000 0.887 389 E CA -0.798 55.617 56.400 0.025 0.000 0.769 389 E CB 2.338 32.052 29.700 0.024 0.000 1.187 389 E HN 0.446 nan 8.360 nan 0.000 0.416 390 E N 1.977 122.188 120.200 0.018 0.000 2.287 390 E HA 0.192 4.181 4.350 -0.602 0.000 0.274 390 E C -1.248 175.360 176.600 0.013 0.000 0.896 390 E CA -0.584 55.824 56.400 0.014 0.000 0.788 390 E CB 2.019 31.727 29.700 0.014 0.000 1.244 390 E HN 0.181 nan 8.360 nan 0.000 0.408 391 K N 2.721 123.127 120.400 0.010 0.000 2.322 391 K HA 0.183 4.142 4.320 -0.602 0.000 0.283 391 K C 0.113 176.718 176.600 0.007 0.000 1.042 391 K CA -0.403 55.889 56.287 0.008 0.000 0.958 391 K CB 0.813 33.318 32.500 0.007 0.000 0.984 391 K HN 0.306 nan 8.250 nan 0.000 0.473 392 Q N 1.081 120.885 119.800 0.007 0.000 2.169 392 Q HA 0.220 4.198 4.340 -0.602 0.000 0.234 392 Q C 1.488 177.491 176.000 0.005 0.000 0.980 392 Q CA -0.140 55.667 55.803 0.006 0.000 0.941 392 Q CB 0.710 29.452 28.738 0.008 0.000 1.199 392 Q HN 0.727 nan 8.270 nan 0.000 0.496 393 R N 1.156 121.658 120.500 0.004 0.000 2.148 393 R HA -0.102 3.877 4.340 -0.602 0.000 0.223 393 R C 0.980 177.282 176.300 0.004 0.000 1.088 393 R CA 1.759 57.861 56.100 0.003 0.000 0.985 393 R CB -1.109 29.192 30.300 0.002 0.000 0.880 393 R HN 0.759 nan 8.270 nan 0.000 0.451 394 N N -0.402 118.300 118.700 0.004 0.000 2.322 394 N HA 0.186 4.565 4.740 -0.602 0.000 0.216 394 N C 0.702 176.215 175.510 0.005 0.000 1.144 394 N CA 0.242 53.295 53.050 0.005 0.000 0.830 394 N CB 0.028 38.519 38.487 0.006 0.000 1.034 394 N HN 0.643 nan 8.380 nan 0.000 0.484 395 G N -0.663 108.140 108.800 0.004 0.000 2.368 395 G HA2 -0.175 3.424 3.960 -0.602 0.000 0.290 395 G HA3 -0.175 3.424 3.960 -0.602 0.000 0.290 395 G C -0.400 174.502 174.900 0.003 0.000 1.098 395 G CA 0.424 45.526 45.100 0.003 0.000 1.073 395 G HN 0.781 nan 8.290 nan 0.000 0.511 396 T N -1.042 113.514 114.554 0.004 0.000 2.942 396 T HA 0.571 4.559 4.350 -0.602 0.000 0.327 396 T C -1.112 173.590 174.700 0.004 0.000 1.360 396 T CA -0.470 61.632 62.100 0.002 0.000 1.055 396 T CB 1.522 70.394 68.868 0.006 0.000 1.261 396 T HN 1.326 nan 8.240 nan 0.000 0.485 397 L N 4.680 125.903 121.223 0.000 0.000 2.282 397 L HA 0.794 4.772 4.340 -0.602 0.000 0.288 397 L C 0.223 177.098 176.870 0.009 0.000 1.033 397 L CA 0.046 54.889 54.840 0.004 0.000 0.807 397 L CB 1.585 43.644 42.059 -0.000 0.000 1.209 397 L HN 0.874 nan 8.230 nan 0.000 0.423 398 T N 2.410 116.975 114.554 0.017 0.000 2.771 398 T HA 0.709 4.698 4.350 -0.602 0.000 0.281 398 T C -0.572 174.145 174.700 0.028 0.000 0.982 398 T CA -0.694 61.423 62.100 0.028 0.000 0.978 398 T CB 1.208 70.098 68.868 0.036 0.000 0.930 398 T HN 0.330 nan 8.240 nan 0.000 0.447 399 V N 4.378 124.310 119.914 0.030 0.000 2.409 399 V HA 0.671 4.430 4.120 -0.602 0.000 0.291 399 V C 0.486 176.607 176.094 0.046 0.000 1.020 399 V CA -0.683 61.637 62.300 0.032 0.000 0.848 399 V CB 1.463 33.298 31.823 0.021 0.000 0.990 399 V HN 1.203 nan 8.190 nan 0.000 0.430 400 T N 1.262 115.850 114.554 0.057 0.000 2.824 400 T HA 0.655 4.644 4.350 -0.602 0.000 0.282 400 T C -0.505 174.257 174.700 0.103 0.000 0.993 400 T CA -0.600 61.548 62.100 0.080 0.000 0.967 400 T CB 1.712 70.623 68.868 0.071 0.000 0.960 400 T HN 0.552 nan 8.240 nan 0.000 0.441 401 S N 2.215 118.013 115.700 0.162 0.000 2.519 401 S HA 0.625 4.734 4.470 -0.602 0.000 0.309 401 S C -0.522 174.259 174.600 0.301 0.000 1.100 401 S CA -0.515 57.833 58.200 0.245 0.000 1.059 401 S CB 1.091 64.490 63.200 0.332 0.000 1.008 401 S HN 0.859 nan 8.310 nan 0.000 0.478 402 T N 5.212 119.863 114.554 0.162 0.000 2.758 402 T HA 0.449 4.437 4.350 -0.602 0.000 0.285 402 T C -0.827 173.799 174.700 -0.122 0.000 0.981 402 T CA -0.345 61.774 62.100 0.032 0.000 0.965 402 T CB 0.836 69.694 68.868 -0.016 0.000 0.927 402 T HN 0.527 nan 8.240 nan 0.000 0.448 403 L N 7.123 128.108 121.223 -0.397 0.000 2.287 403 L HA 0.552 4.531 4.340 -0.602 0.000 0.287 403 L C -2.638 173.921 176.870 -0.519 0.000 1.022 403 L CA -2.267 52.162 54.840 -0.686 0.000 0.814 403 L CB 0.934 42.026 42.059 -1.611 0.000 1.217 403 L HN 0.286 nan 8.230 nan 0.000 0.420 404 P HA 0.231 nan 4.420 nan 0.000 0.271 404 P C -1.120 175.973 177.300 -0.345 0.000 1.216 404 P CA -0.093 62.828 63.100 -0.297 0.000 0.776 404 P CB 1.159 32.747 31.700 -0.188 0.000 0.881 405 V N 2.465 122.171 119.914 -0.346 0.000 2.914 405 V HA 0.640 4.399 4.120 -0.602 0.000 0.314 405 V C 0.653 176.649 176.094 -0.162 0.000 1.084 405 V CA -0.680 61.421 62.300 -0.332 0.000 0.963 405 V CB 2.239 33.712 31.823 -0.584 0.000 1.025 405 V HN 0.702 nan 8.190 nan 0.000 0.432 406 G N 1.169 109.954 108.800 -0.025 0.000 2.432 406 G HA2 0.376 3.975 3.960 -0.602 0.000 0.257 406 G HA3 0.376 3.975 3.960 -0.602 0.000 0.257 406 G C 0.870 175.790 174.900 0.034 0.000 1.238 406 G CA 0.380 45.486 45.100 0.010 0.000 0.838 406 G HN 0.746 nan 8.290 nan 0.000 0.547 407 T N 1.448 115.999 114.554 -0.005 0.000 2.643 407 T HA -0.189 3.800 4.350 -0.602 0.000 0.264 407 T C 2.468 177.222 174.700 0.090 0.000 1.045 407 T CA 1.514 63.617 62.100 0.006 0.000 1.155 407 T CB -0.202 68.649 68.868 -0.028 0.000 0.863 407 T HN 0.585 nan 8.240 nan 0.000 0.420 408 R N 1.014 121.556 120.500 0.070 0.000 2.103 408 R HA -0.167 3.812 4.340 -0.602 0.000 0.242 408 R C 1.918 178.280 176.300 0.103 0.000 1.142 408 R CA 2.086 58.233 56.100 0.077 0.000 0.960 408 R CB -0.399 29.930 30.300 0.048 0.000 0.858 408 R HN 0.289 nan 8.270 nan 0.000 0.439 409 D N -0.098 120.378 120.400 0.126 0.000 2.092 409 D HA -0.264 4.015 4.640 -0.602 0.000 0.193 409 D C 1.518 177.948 176.300 0.217 0.000 0.994 409 D CA 1.326 55.420 54.000 0.157 0.000 0.828 409 D CB -0.699 40.235 40.800 0.223 0.000 0.963 409 D HN 0.431 nan 8.370 nan 0.000 0.450 410 W N 1.416 122.777 121.300 0.101 0.000 2.355 410 W HA -0.137 4.161 4.660 -0.604 0.000 0.309 410 W C 1.991 178.545 176.519 0.059 0.000 1.206 410 W CA 0.857 58.263 57.345 0.101 0.000 1.284 410 W CB -0.339 29.119 29.460 -0.003 0.000 1.145 410 W HN -0.047 nan 8.180 nan 0.000 0.502 411 I N 0.617 121.308 120.570 0.203 0.000 2.493 411 I HA -0.245 3.563 4.170 -0.602 0.000 0.254 411 I C 1.714 177.840 176.117 0.015 0.000 1.160 411 I CA 1.329 62.703 61.300 0.124 0.000 1.445 411 I CB -0.461 37.648 38.000 0.183 0.000 1.086 411 I HN -0.043 nan 8.210 nan 0.000 0.433 412 E N 0.484 120.685 120.200 0.002 0.000 2.479 412 E HA 0.123 4.112 4.350 -0.602 0.000 0.193 412 E C 0.883 177.434 176.600 -0.082 0.000 1.049 412 E CA 0.379 56.764 56.400 -0.026 0.000 0.870 412 E CB 0.414 30.111 29.700 -0.005 0.000 0.944 412 E HN 0.518 nan 8.360 nan 0.000 0.492 413 G N 2.670 111.376 108.800 -0.156 0.000 2.288 413 G HA2 -0.222 3.377 3.960 -0.602 0.000 0.205 413 G HA3 -0.222 3.377 3.960 -0.602 0.000 0.205 413 G C -0.287 174.476 174.900 -0.229 0.000 1.071 413 G CA -0.098 44.861 45.100 -0.235 0.000 0.788 413 G HN 0.181 nan 8.290 nan 0.000 0.491 414 E N 0.623 120.692 120.200 -0.219 0.000 2.343 414 E HA 0.632 4.621 4.350 -0.602 0.000 0.269 414 E C 0.420 176.828 176.600 -0.320 0.000 1.047 414 E CA 0.049 56.291 56.400 -0.263 0.000 0.874 414 E CB 0.577 30.103 29.700 -0.290 0.000 1.033 414 E HN 0.110 nan 8.360 nan 0.000 0.409 415 T N 4.558 118.923 114.554 -0.315 0.000 2.749 415 T HA 0.313 4.302 4.350 -0.602 0.000 0.287 415 T C -1.029 173.546 174.700 -0.210 0.000 0.970 415 T CA -0.216 61.783 62.100 -0.168 0.000 0.980 415 T CB -0.052 68.763 68.868 -0.088 0.000 0.924 415 T HN 0.282 nan 8.240 nan 0.000 0.456 416 Y N 1.956 122.353 120.300 0.161 0.000 2.387 416 Y HA 0.528 4.717 4.550 -0.602 0.000 0.336 416 Y C 0.547 176.618 175.900 0.284 0.000 1.067 416 Y CA -0.917 57.330 58.100 0.245 0.000 1.114 416 Y CB 1.479 40.116 38.460 0.295 0.000 1.208 416 Y HN 0.490 nan 8.280 nan 0.000 0.458 417 Q N 1.953 122.013 119.800 0.432 0.000 2.356 417 Q HA 0.561 4.540 4.340 -0.602 0.000 0.270 417 Q C -1.686 174.405 176.000 0.151 0.000 1.058 417 Q CA -0.778 55.176 55.803 0.252 0.000 0.802 417 Q CB 2.020 30.832 28.738 0.123 0.000 1.303 417 Q HN 0.881 nan 8.270 nan 0.000 0.444 418 c N 4.760 123.293 118.600 -0.112 0.000 2.271 418 c HA 0.562 4.771 4.570 -0.602 0.000 0.323 418 c C -0.473 173.444 174.090 -0.288 0.000 1.245 418 c CA -0.472 55.544 56.329 -0.521 0.000 1.548 418 c CB 0.152 42.236 42.510 -0.711 0.000 2.214 418 c HN 0.912 nan 8.230 nan 0.000 0.477 419 R N 5.194 125.540 120.500 -0.257 0.000 2.207 419 R HA 0.637 4.616 4.340 -0.602 0.000 0.334 419 R C -1.143 175.062 176.300 -0.159 0.000 1.013 419 R CA -0.273 55.736 56.100 -0.152 0.000 0.858 419 R CB 0.916 31.161 30.300 -0.091 0.000 1.094 419 R HN 0.687 nan 8.270 nan 0.000 0.457 420 V N 3.978 123.817 119.914 -0.124 0.000 2.427 420 V HA 0.433 4.192 4.120 -0.602 0.000 0.286 420 V C -0.076 175.990 176.094 -0.047 0.000 1.034 420 V CA -0.477 61.766 62.300 -0.096 0.000 0.893 420 V CB 1.783 33.547 31.823 -0.098 0.000 0.982 420 V HN 0.820 nan 8.190 nan 0.000 0.452 421 T N 3.881 118.425 114.554 -0.017 0.000 2.912 421 T HA 0.524 4.513 4.350 -0.602 0.000 0.299 421 T C -1.197 173.554 174.700 0.085 0.000 1.052 421 T CA -0.434 61.675 62.100 0.015 0.000 0.996 421 T CB 1.344 70.207 68.868 -0.007 0.000 1.070 421 T HN 0.822 nan 8.240 nan 0.000 0.465 422 H N 2.584 121.641 119.070 -0.021 0.000 2.954 422 H HA 0.269 4.464 4.556 -0.602 0.000 0.361 422 H C -2.349 172.986 175.328 0.011 0.000 1.122 422 H CA -1.824 54.222 56.048 -0.003 0.000 1.217 422 H CB 2.605 32.367 29.762 0.000 0.000 1.776 422 H HN 0.286 nan 8.280 nan 0.000 0.533 423 P HA -0.195 nan 4.420 nan 0.000 0.217 423 P C 0.441 177.727 177.300 -0.022 0.000 1.162 423 P CA 1.499 64.464 63.100 -0.225 0.000 0.901 423 P CB 0.003 31.520 31.700 -0.306 0.000 0.793 424 H N -0.766 118.277 119.070 -0.044 0.000 2.508 424 H HA 0.392 4.587 4.556 -0.602 0.000 0.224 424 H C -0.856 174.601 175.328 0.216 0.000 1.723 424 H CA -0.615 55.505 56.048 0.120 0.000 1.251 424 H CB -0.564 29.276 29.762 0.130 0.000 1.627 424 H HN -0.037 nan 8.280 nan 0.000 0.543 425 L N 4.112 125.364 121.223 0.048 0.000 2.464 425 L HA 0.319 4.298 4.340 -0.602 0.000 0.266 425 L C -1.682 175.153 176.870 -0.059 0.000 0.965 425 L CA -1.485 53.353 54.840 -0.003 0.000 0.833 425 L CB 1.908 44.014 42.059 0.078 0.000 1.296 425 L HN 0.149 nan 8.230 nan 0.000 0.405 426 P HA -0.111 nan 4.420 nan 0.000 0.216 426 P C 0.136 177.408 177.300 -0.046 0.000 1.167 426 P CA 1.719 64.775 63.100 -0.074 0.000 0.914 426 P CB -0.052 31.609 31.700 -0.064 0.000 0.793 427 R N -0.902 119.576 120.500 -0.037 0.000 2.869 427 R HA 0.780 4.759 4.340 -0.602 0.000 0.263 427 R C -0.646 175.638 176.300 -0.026 0.000 1.066 427 R CA -0.240 55.843 56.100 -0.029 0.000 0.960 427 R CB 0.326 30.609 30.300 -0.029 0.000 1.221 427 R HN 0.285 nan 8.270 nan 0.000 0.474 428 A N 1.270 124.075 122.820 -0.026 0.000 2.309 428 A HA 0.617 4.576 4.320 -0.602 0.000 0.290 428 A C 0.005 177.565 177.584 -0.040 0.000 1.206 428 A CA -0.406 51.614 52.037 -0.029 0.000 0.850 428 A CB -0.266 18.717 19.000 -0.028 0.000 1.118 428 A HN 0.661 nan 8.150 nan 0.000 0.523 429 L N 2.856 124.048 121.223 -0.051 0.000 2.380 429 L HA 0.353 4.332 4.340 -0.602 0.000 0.273 429 L C 0.096 176.924 176.870 -0.069 0.000 1.138 429 L CA 0.437 55.238 54.840 -0.065 0.000 0.832 429 L CB 0.594 42.602 42.059 -0.085 0.000 1.124 429 L HN 0.699 nan 8.230 nan 0.000 0.454 430 M N 4.364 123.929 119.600 -0.058 0.000 2.204 430 M HA 0.466 4.585 4.480 -0.602 0.000 0.293 430 M C -0.912 175.366 176.300 -0.037 0.000 0.994 430 M CA -0.559 54.710 55.300 -0.051 0.000 0.925 430 M CB 2.122 34.703 32.600 -0.032 0.000 1.577 430 M HN 0.392 nan 8.290 nan 0.000 0.439 431 R N 1.681 122.158 120.500 -0.038 0.000 2.599 431 R HA 0.728 4.707 4.340 -0.602 0.000 0.295 431 R C -0.761 175.571 176.300 0.054 0.000 0.963 431 R CA -0.523 55.579 56.100 0.003 0.000 0.883 431 R CB 2.132 32.428 30.300 -0.005 0.000 1.171 431 R HN 0.847 nan 8.270 nan 0.000 0.450 432 S N -0.185 115.569 115.700 0.090 0.000 2.568 432 S HA 0.689 4.798 4.470 -0.602 0.000 0.293 432 S C -0.440 174.268 174.600 0.181 0.000 1.089 432 S CA -0.608 57.678 58.200 0.142 0.000 0.945 432 S CB 2.600 65.859 63.200 0.097 0.000 1.077 432 S HN 0.501 nan 8.310 nan 0.000 0.485 433 T N 0.268 114.978 114.554 0.260 0.000 2.896 433 T HA 0.779 4.768 4.350 -0.602 0.000 0.297 433 T C -1.082 173.769 174.700 0.252 0.000 1.108 433 T CA -0.183 62.096 62.100 0.298 0.000 1.004 433 T CB 1.893 71.017 68.868 0.426 0.000 1.159 433 T HN 1.036 nan 8.240 nan 0.000 0.499 434 T N 1.231 115.844 114.554 0.099 0.000 2.733 434 T HA 0.417 4.406 4.350 -0.602 0.000 0.312 434 T C -1.616 172.807 174.700 -0.461 0.000 1.590 434 T CA -0.708 61.180 62.100 -0.352 0.000 1.005 434 T CB 1.547 70.287 68.868 -0.212 0.000 1.528 434 T HN 0.785 nan 8.240 nan 0.000 0.496 435 K N 1.910 121.809 120.400 -0.836 0.000 2.326 435 K HA 0.363 4.322 4.320 -0.602 0.000 0.275 435 K C 0.337 176.855 176.600 -0.136 0.000 1.018 435 K CA -0.223 55.812 56.287 -0.419 0.000 0.962 435 K CB 0.400 32.574 32.500 -0.545 0.000 0.953 435 K HN 0.760 nan 8.250 nan 0.000 0.475 436 T N 0.560 115.120 114.554 0.009 0.000 2.928 436 T HA 0.001 3.990 4.350 -0.602 0.000 0.305 436 T C 0.890 175.595 174.700 0.009 0.000 1.035 436 T CA -0.185 61.934 62.100 0.032 0.000 1.145 436 T CB 0.863 69.781 68.868 0.083 0.000 0.963 436 T HN 0.582 nan 8.240 nan 0.000 0.545 437 S N 0.691 116.396 115.700 0.008 0.000 2.629 437 S HA 0.430 4.539 4.470 -0.602 0.000 0.236 437 S C 1.013 175.628 174.600 0.024 0.000 1.010 437 S CA -0.405 57.798 58.200 0.006 0.000 0.981 437 S CB 0.101 63.293 63.200 -0.012 0.000 0.919 437 S HN 1.066 nan 8.310 nan 0.000 0.514 438 G N 2.389 111.214 108.800 0.041 0.000 2.543 438 G HA2 0.592 4.191 3.960 -0.602 0.000 0.267 438 G HA3 0.592 4.191 3.960 -0.602 0.000 0.267 438 G C -2.692 172.245 174.900 0.062 0.000 1.406 438 G CA -1.718 43.412 45.100 0.050 0.000 1.048 438 G HN 0.304 nan 8.290 nan 0.000 0.548 439 P HA 0.265 nan 4.420 nan 0.000 0.268 439 P C -0.703 176.661 177.300 0.106 0.000 1.205 439 P CA 0.215 63.359 63.100 0.073 0.000 0.771 439 P CB 0.959 32.697 31.700 0.063 0.000 0.858 440 R N 1.164 121.728 120.500 0.107 0.000 2.837 440 R HA 0.873 4.852 4.340 -0.602 0.000 0.271 440 R C -1.069 175.311 176.300 0.134 0.000 0.993 440 R CA -0.939 55.252 56.100 0.151 0.000 0.931 440 R CB 2.412 32.796 30.300 0.140 0.000 1.206 440 R HN 0.553 nan 8.270 nan 0.000 0.474 441 A N 0.909 123.832 122.820 0.172 0.000 2.512 441 A HA 0.670 4.629 4.320 -0.602 0.000 0.294 441 A C -1.028 176.605 177.584 0.082 0.000 1.054 441 A CA -0.607 51.495 52.037 0.108 0.000 0.756 441 A CB 1.429 20.481 19.000 0.087 0.000 1.293 441 A HN 0.787 nan 8.150 nan 0.000 0.395 442 A N 3.456 126.297 122.820 0.034 0.000 2.406 442 A HA 0.733 4.692 4.320 -0.602 0.000 0.243 442 A C -2.265 175.273 177.584 -0.077 0.000 1.082 442 A CA -0.971 51.042 52.037 -0.040 0.000 0.786 442 A CB -0.360 18.624 19.000 -0.027 0.000 1.029 442 A HN 0.583 nan 8.150 nan 0.000 0.495 443 P HA 0.337 nan 4.420 nan 0.000 0.284 443 P C -1.051 176.183 177.300 -0.109 0.000 1.258 443 P CA -0.382 62.667 63.100 -0.085 0.000 0.824 443 P CB 0.952 32.486 31.700 -0.276 0.000 1.038 444 E N 0.484 120.632 120.200 -0.087 0.000 2.175 444 E HA 0.437 4.426 4.350 -0.602 0.000 0.278 444 E C -0.690 175.668 176.600 -0.402 0.000 0.969 444 E CA -0.981 55.267 56.400 -0.255 0.000 0.796 444 E CB 1.459 31.069 29.700 -0.150 0.000 1.104 444 E HN 0.141 nan 8.360 nan 0.000 0.395 445 V N 3.738 123.294 119.914 -0.597 0.000 2.495 445 V HA 0.373 4.132 4.120 -0.602 0.000 0.298 445 V C -1.169 174.468 176.094 -0.762 0.000 1.031 445 V CA -0.808 61.183 62.300 -0.514 0.000 0.871 445 V CB 0.650 32.269 31.823 -0.340 0.000 0.988 445 V HN 0.590 nan 8.190 nan 0.000 0.432 446 Y N 2.237 122.429 120.300 -0.179 0.000 2.373 446 Y HA 0.757 5.489 4.550 0.304 0.000 0.336 446 Y C 0.207 175.793 175.900 -0.523 0.000 0.979 446 Y CA -0.697 57.198 58.100 -0.342 0.000 1.080 446 Y CB 2.102 40.379 38.460 -0.304 0.000 1.190 446 Y HN 0.712 nan 8.280 nan 0.000 0.446 447 A N 4.114 126.677 122.820 -0.427 0.000 2.330 447 A HA 0.895 4.854 4.320 -0.602 0.000 0.327 447 A C -1.426 175.911 177.584 -0.412 0.000 1.155 447 A CA -0.508 51.356 52.037 -0.289 0.000 0.803 447 A CB 0.449 19.412 19.000 -0.061 0.000 1.208 447 A HN 0.677 nan 8.150 nan 0.000 0.477 448 F N 0.605 120.682 119.950 0.212 0.000 2.603 448 F HA 0.725 4.720 4.527 -0.887 0.000 0.317 448 F C 0.448 176.309 175.800 0.101 0.000 1.066 448 F CA -0.627 57.459 58.000 0.143 0.000 0.941 448 F CB 2.624 41.703 39.000 0.131 0.000 1.291 448 F HN 0.701 nan 8.300 nan 0.000 0.472 449 A N 0.982 123.956 122.820 0.257 0.000 2.359 449 A HA 0.631 4.589 4.320 -0.602 0.000 0.303 449 A C -0.408 177.203 177.584 0.045 0.000 1.066 449 A CA -0.770 51.318 52.037 0.084 0.000 0.730 449 A CB 0.746 19.753 19.000 0.012 0.000 1.211 449 A HN 0.758 nan 8.150 nan 0.000 0.439 450 T N 1.715 116.269 114.554 0.001 0.000 2.926 450 T HA 0.519 4.508 4.350 -0.602 0.000 0.307 450 T C -1.790 172.901 174.700 -0.015 0.000 1.059 450 T CA -0.882 61.216 62.100 -0.003 0.000 1.122 450 T CB 0.282 69.141 68.868 -0.015 0.000 0.972 450 T HN 0.489 nan 8.240 nan 0.000 0.545 451 P HA 0.227 nan 4.420 nan 0.000 0.277 451 P C -0.161 177.166 177.300 0.045 0.000 1.276 451 P CA -0.652 62.455 63.100 0.012 0.000 0.788 451 P CB 0.462 32.180 31.700 0.029 0.000 1.114 452 E N -0.285 119.935 120.200 0.033 0.000 2.392 452 E HA 0.025 4.014 4.350 -0.602 0.000 0.264 452 E C -1.067 175.622 176.600 0.148 0.000 1.024 452 E CA -0.326 56.117 56.400 0.073 0.000 0.903 452 E CB 0.429 30.150 29.700 0.034 0.000 0.963 452 E HN 0.363 nan 8.360 nan 0.000 0.432 453 W N 6.268 127.561 121.300 -0.012 0.000 2.587 453 W HA 0.338 4.634 4.660 -0.605 0.000 0.324 453 W C -2.528 173.991 176.519 -0.001 0.000 1.040 453 W CA -2.636 54.703 57.345 -0.011 0.000 1.222 453 W CB 1.336 30.788 29.460 -0.014 0.000 1.381 453 W HN 0.443 nan 8.180 nan 0.000 0.483 454 P HA 0.054 nan 4.420 nan 0.000 0.256 454 P C 0.488 177.819 177.300 0.052 0.000 1.173 454 P CA 1.894 64.894 63.100 -0.168 0.000 0.768 454 P CB 0.057 31.562 31.700 -0.325 0.000 0.758 455 G N 2.418 111.264 108.800 0.077 0.000 2.130 455 G HA2 -0.148 3.451 3.960 -0.602 0.000 0.216 455 G HA3 -0.148 3.451 3.960 -0.602 0.000 0.216 455 G C 0.164 175.146 174.900 0.137 0.000 0.999 455 G CA 0.127 45.291 45.100 0.106 0.000 0.686 455 G HN 0.882 nan 8.290 nan 0.000 0.515 456 S N -1.078 114.715 115.700 0.154 0.000 2.607 456 S HA 0.320 4.429 4.470 -0.602 0.000 0.196 456 S C 1.093 175.785 174.600 0.153 0.000 0.911 456 S CA 0.384 58.670 58.200 0.143 0.000 1.133 456 S CB -0.110 63.181 63.200 0.152 0.000 1.612 456 S HN 0.924 nan 8.310 nan 0.000 0.437 457 R N 0.126 120.709 120.500 0.138 0.000 2.280 457 R HA 0.120 4.099 4.340 -0.602 0.000 0.207 457 R C 0.057 176.508 176.300 0.253 0.000 1.043 457 R CA 1.116 57.316 56.100 0.166 0.000 1.006 457 R CB -0.433 29.944 30.300 0.128 0.000 0.885 457 R HN 0.239 nan 8.270 nan 0.000 0.467 458 D N 0.570 121.085 120.400 0.192 0.000 2.354 458 D HA 0.085 4.364 4.640 -0.602 0.000 0.209 458 D C -0.218 176.211 176.300 0.215 0.000 1.015 458 D CA 0.654 54.753 54.000 0.165 0.000 0.867 458 D CB 0.375 41.191 40.800 0.028 0.000 0.933 458 D HN 0.207 nan 8.370 nan 0.000 0.520 459 K N 0.763 121.293 120.400 0.217 0.000 2.123 459 K HA 0.520 4.479 4.320 -0.602 0.000 0.259 459 K C 0.002 176.728 176.600 0.211 0.000 0.960 459 K CA -0.702 55.691 56.287 0.177 0.000 0.872 459 K CB 1.901 34.445 32.500 0.073 0.000 1.079 459 K HN -0.294 nan 8.250 nan 0.000 0.440 460 R N 0.928 121.525 120.500 0.162 0.000 2.651 460 R HA 0.346 4.325 4.340 -0.602 0.000 0.278 460 R C -1.148 175.107 176.300 -0.075 0.000 1.010 460 R CA -0.730 55.378 56.100 0.013 0.000 0.896 460 R CB 2.262 32.503 30.300 -0.099 0.000 1.211 460 R HN 0.620 nan 8.270 nan 0.000 0.456 461 T N 3.413 117.907 114.554 -0.099 0.000 2.771 461 T HA 0.526 4.515 4.350 -0.602 0.000 0.281 461 T C 0.344 174.966 174.700 -0.131 0.000 0.982 461 T CA -0.566 61.455 62.100 -0.132 0.000 0.978 461 T CB 0.994 69.799 68.868 -0.105 0.000 0.930 461 T HN 0.202 nan 8.240 nan 0.000 0.447 462 L N 2.509 123.603 121.223 -0.217 0.000 2.322 462 L HA 0.841 4.820 4.340 -0.602 0.000 0.279 462 L C 0.224 177.090 176.870 -0.008 0.000 1.036 462 L CA -0.942 53.810 54.840 -0.147 0.000 0.807 462 L CB 1.305 43.141 42.059 -0.371 0.000 1.226 462 L HN 0.708 nan 8.230 nan 0.000 0.433 463 A N 1.792 124.770 122.820 0.262 0.000 2.475 463 A HA 0.686 4.645 4.320 -0.602 0.000 0.301 463 A C -1.493 176.430 177.584 0.564 0.000 1.059 463 A CA -0.457 51.829 52.037 0.414 0.000 0.710 463 A CB 1.922 21.130 19.000 0.346 0.000 1.288 463 A HN 0.736 nan 8.150 nan 0.000 0.408 464 c N 2.522 121.463 118.600 0.567 0.000 2.431 464 c HA 0.721 4.930 4.570 -0.602 0.000 0.321 464 c C -1.176 173.124 174.090 0.350 0.000 1.202 464 c CA -0.563 55.976 56.329 0.349 0.000 1.398 464 c CB 0.432 43.023 42.510 0.136 0.000 2.047 464 c HN 0.982 nan 8.230 nan 0.000 0.465 465 L N 7.415 128.798 121.223 0.267 0.000 2.282 465 L HA 0.763 4.742 4.340 -0.602 0.000 0.288 465 L C -0.739 176.169 176.870 0.064 0.000 1.033 465 L CA -0.016 54.881 54.840 0.094 0.000 0.807 465 L CB 0.960 43.158 42.059 0.232 0.000 1.209 465 L HN 0.629 nan 8.230 nan 0.000 0.423 466 I N 5.725 126.311 120.570 0.026 0.000 2.447 466 I HA 0.460 4.269 4.170 -0.602 0.000 0.287 466 I C -0.733 175.559 176.117 0.292 0.000 1.023 466 I CA -0.449 60.899 61.300 0.080 0.000 1.083 466 I CB 1.698 39.696 38.000 -0.003 0.000 1.245 466 I HN 0.729 nan 8.210 nan 0.000 0.434 467 Q N 4.513 124.488 119.800 0.291 0.000 2.511 467 Q HA 0.524 4.503 4.340 -0.602 0.000 0.289 467 Q C -0.669 175.460 176.000 0.216 0.000 1.021 467 Q CA -0.952 55.019 55.803 0.279 0.000 0.785 467 Q CB 1.778 30.618 28.738 0.170 0.000 1.472 467 Q HN 0.497 nan 8.270 nan 0.000 0.411 468 N N -0.500 118.245 118.700 0.075 0.000 2.754 468 N HA -0.165 4.214 4.740 -0.602 0.000 0.248 468 N C -1.356 174.188 175.510 0.057 0.000 1.093 468 N CA 1.440 54.504 53.050 0.024 0.000 0.699 468 N CB -1.723 36.794 38.487 0.050 0.000 1.016 468 N HN 0.626 nan 8.380 nan 0.000 0.552 469 F N -0.534 119.429 119.950 0.021 0.000 2.507 469 F HA 0.843 5.000 4.527 -0.617 0.000 0.327 469 F C 0.325 176.209 175.800 0.141 0.000 1.068 469 F CA -1.381 56.575 58.000 -0.074 0.000 0.965 469 F CB 1.382 40.162 39.000 -0.367 0.000 1.192 469 F HN 0.011 nan 8.300 nan 0.000 0.476 470 M N 1.082 120.903 119.600 0.368 0.000 2.365 470 M HA 0.609 4.728 4.480 -0.602 0.000 0.288 470 M C -3.282 173.321 176.300 0.503 0.000 1.152 470 M CA -1.823 53.746 55.300 0.447 0.000 0.948 470 M CB 2.329 35.102 32.600 0.289 0.000 1.729 470 M HN 0.277 nan 8.290 nan 0.000 0.487 471 P HA 0.118 nan 4.420 nan 0.000 0.293 471 P C 0.181 177.710 177.300 0.383 0.000 1.298 471 P CA -0.082 63.217 63.100 0.332 0.000 0.757 471 P CB 0.268 32.080 31.700 0.187 0.000 1.262 472 E N -0.551 119.624 120.200 -0.043 0.000 2.482 472 E HA -0.088 3.901 4.350 -0.602 0.000 0.196 472 E C -0.638 176.033 176.600 0.117 0.000 1.047 472 E CA 0.757 56.977 56.400 -0.300 0.000 0.869 472 E CB -0.879 28.120 29.700 -1.168 0.000 0.836 472 E HN 0.332 nan 8.360 nan 0.000 0.520 473 D N 1.759 122.228 120.400 0.115 0.000 2.382 473 D HA 0.240 4.519 4.640 -0.602 0.000 0.259 473 D C -0.025 176.337 176.300 0.103 0.000 1.224 473 D CA 0.423 54.463 54.000 0.067 0.000 0.894 473 D CB 0.884 41.696 40.800 0.021 0.000 1.127 473 D HN 0.232 nan 8.370 nan 0.000 0.487 474 I N 0.547 121.151 120.570 0.058 0.000 2.841 474 I HA 0.147 3.956 4.170 -0.602 0.000 0.298 474 I C -1.239 174.866 176.117 -0.020 0.000 1.304 474 I CA -0.339 60.949 61.300 -0.020 0.000 1.019 474 I CB 1.867 39.702 38.000 -0.274 0.000 1.282 474 I HN 0.105 nan 8.210 nan 0.000 0.432 475 S N 4.757 120.446 115.700 -0.019 0.000 2.500 475 S HA 0.713 4.821 4.470 -0.602 0.000 0.301 475 S C -1.064 173.488 174.600 -0.079 0.000 1.092 475 S CA -0.610 57.582 58.200 -0.015 0.000 1.030 475 S CB 2.123 65.359 63.200 0.060 0.000 1.031 475 S HN 0.342 nan 8.310 nan 0.000 0.483 476 V N 2.915 122.763 119.914 -0.109 0.000 2.555 476 V HA 0.579 4.337 4.120 -0.602 0.000 0.302 476 V C -0.784 175.112 176.094 -0.330 0.000 1.038 476 V CA -0.740 61.423 62.300 -0.228 0.000 0.887 476 V CB 1.652 33.342 31.823 -0.221 0.000 0.991 476 V HN 0.791 nan 8.190 nan 0.000 0.434 477 Q N 2.284 121.855 119.800 -0.383 0.000 2.394 477 Q HA 0.567 4.546 4.340 -0.602 0.000 0.273 477 Q C -1.617 174.144 176.000 -0.399 0.000 1.089 477 Q CA -0.243 55.363 55.803 -0.328 0.000 0.812 477 Q CB 2.505 31.134 28.738 -0.181 0.000 1.353 477 Q HN 0.708 nan 8.270 nan 0.000 0.438 478 W N 2.614 123.811 121.300 -0.171 0.000 2.429 478 W HA 0.640 4.933 4.660 -0.611 0.000 0.314 478 W C -0.840 175.712 176.519 0.054 0.000 1.062 478 W CA -0.406 56.917 57.345 -0.036 0.000 1.211 478 W CB 0.950 30.407 29.460 -0.006 0.000 1.305 478 W HN 0.344 nan 8.180 nan 0.000 0.476 479 L N 3.631 125.036 121.223 0.304 0.000 2.330 479 L HA 0.588 4.567 4.340 -0.602 0.000 0.271 479 L C -0.293 176.765 176.870 0.313 0.000 1.013 479 L CA -1.141 53.840 54.840 0.235 0.000 0.816 479 L CB 2.075 44.202 42.059 0.114 0.000 1.287 479 L HN 0.426 nan 8.230 nan 0.000 0.435 480 H N 2.830 121.957 119.070 0.094 0.000 3.087 480 H HA 0.143 4.337 4.556 -0.603 0.000 0.348 480 H C -0.863 174.444 175.328 -0.035 0.000 1.092 480 H CA -0.563 55.472 56.048 -0.022 0.000 1.285 480 H CB 1.581 31.346 29.762 0.005 0.000 1.875 480 H HN 0.735 nan 8.280 nan 0.000 0.512 481 N N 3.528 121.905 118.700 -0.537 0.000 2.714 481 N HA -0.205 4.174 4.740 -0.602 0.000 0.253 481 N C -0.236 175.197 175.510 -0.128 0.000 1.024 481 N CA 1.502 54.358 53.050 -0.323 0.000 0.726 481 N CB -1.086 37.224 38.487 -0.296 0.000 0.908 481 N HN 0.792 nan 8.380 nan 0.000 0.542 482 E N -3.154 116.994 120.200 -0.086 0.000 2.604 482 E HA -0.204 3.784 4.350 -0.602 0.000 0.255 482 E C -0.667 175.935 176.600 0.004 0.000 1.164 482 E CA 1.112 57.495 56.400 -0.029 0.000 0.737 482 E CB -0.940 28.740 29.700 -0.033 0.000 1.317 482 E HN 0.422 nan 8.360 nan 0.000 0.417 483 V N 0.332 120.262 119.914 0.027 0.000 2.760 483 V HA 0.218 3.977 4.120 -0.602 0.000 0.309 483 V C -0.108 176.048 176.094 0.102 0.000 1.077 483 V CA -0.776 61.559 62.300 0.058 0.000 0.910 483 V CB 2.103 33.956 31.823 0.051 0.000 1.008 483 V HN 0.223 nan 8.190 nan 0.000 0.424 484 Q N 3.935 123.797 119.800 0.104 0.000 2.296 484 Q HA 0.436 4.415 4.340 -0.602 0.000 0.262 484 Q C -0.862 175.218 176.000 0.134 0.000 0.981 484 Q CA -0.234 55.642 55.803 0.122 0.000 0.905 484 Q CB 0.832 29.636 28.738 0.110 0.000 1.186 484 Q HN 0.628 nan 8.270 nan 0.000 0.399 485 L N 5.361 126.688 121.223 0.174 0.000 2.466 485 L HA 0.376 4.355 4.340 -0.602 0.000 0.257 485 L C -1.888 175.065 176.870 0.139 0.000 1.189 485 L CA -2.167 52.771 54.840 0.163 0.000 0.813 485 L CB 0.143 42.320 42.059 0.196 0.000 1.118 485 L HN 0.608 nan 8.230 nan 0.000 0.471 486 P HA 0.018 nan 4.420 nan 0.000 0.269 486 P C -0.225 177.133 177.300 0.095 0.000 1.209 486 P CA -0.183 62.962 63.100 0.075 0.000 0.776 486 P CB 0.496 32.222 31.700 0.044 0.000 0.876 487 D N 2.015 122.448 120.400 0.055 0.000 2.123 487 D HA -0.184 4.095 4.640 -0.602 0.000 0.196 487 D C 1.874 178.071 176.300 -0.173 0.000 0.992 487 D CA 1.838 55.842 54.000 0.007 0.000 0.833 487 D CB -0.536 40.237 40.800 -0.044 0.000 0.954 487 D HN 0.390 nan 8.370 nan 0.000 0.455 488 A N 1.201 123.962 122.820 -0.100 0.000 2.024 488 A HA -0.211 3.748 4.320 -0.602 0.000 0.220 488 A C 2.138 179.654 177.584 -0.114 0.000 1.164 488 A CA 1.078 53.045 52.037 -0.116 0.000 0.643 488 A CB -0.314 18.649 19.000 -0.062 0.000 0.806 488 A HN 0.062 nan 8.150 nan 0.000 0.451 489 R N -0.036 120.434 120.500 -0.051 0.000 2.091 489 R HA -0.097 3.882 4.340 -0.602 0.000 0.238 489 R C 0.937 177.213 176.300 -0.040 0.000 1.136 489 R CA 1.477 57.561 56.100 -0.026 0.000 0.959 489 R CB -0.608 29.709 30.300 0.029 0.000 0.856 489 R HN 0.944 nan 8.270 nan 0.000 0.437 490 H N -1.895 117.159 119.070 -0.027 0.000 2.595 490 H HA 0.435 4.631 4.556 -0.600 0.000 0.346 490 H C -1.056 174.299 175.328 0.045 0.000 1.181 490 H CA -0.500 55.537 56.048 -0.019 0.000 1.242 490 H CB 1.755 31.594 29.762 0.127 0.000 1.652 490 H HN -0.181 nan 8.280 nan 0.000 0.548 491 S N 0.879 116.673 115.700 0.156 0.000 2.707 491 S HA 0.339 4.448 4.470 -0.602 0.000 0.303 491 S C -1.146 173.616 174.600 0.269 0.000 1.132 491 S CA -0.554 57.708 58.200 0.103 0.000 1.046 491 S CB 0.695 63.922 63.200 0.045 0.000 1.004 491 S HN 0.733 nan 8.310 nan 0.000 0.483 492 T N 3.831 118.538 114.554 0.255 0.000 2.824 492 T HA 0.530 4.519 4.350 -0.602 0.000 0.280 492 T C 0.426 175.229 174.700 0.173 0.000 0.995 492 T CA -0.619 61.636 62.100 0.258 0.000 1.009 492 T CB 1.396 70.414 68.868 0.249 0.000 0.955 492 T HN 0.767 nan 8.240 nan 0.000 0.452 493 T N 1.529 116.201 114.554 0.196 0.000 2.849 493 T HA 0.352 4.341 4.350 -0.602 0.000 0.284 493 T C 0.189 174.945 174.700 0.093 0.000 1.004 493 T CA -0.970 61.219 62.100 0.149 0.000 1.021 493 T CB 0.399 69.393 68.868 0.210 0.000 1.013 493 T HN 0.519 nan 8.240 nan 0.000 0.527 494 Q N 1.534 121.362 119.800 0.048 0.000 2.364 494 Q HA 0.228 4.207 4.340 -0.602 0.000 0.267 494 Q C -2.294 173.681 176.000 -0.042 0.000 0.999 494 Q CA -1.590 54.217 55.803 0.006 0.000 0.886 494 Q CB 0.014 28.750 28.738 -0.003 0.000 1.243 494 Q HN 0.474 nan 8.270 nan 0.000 0.415 495 P HA 0.033 nan 4.420 nan 0.000 0.267 495 P C -0.933 176.326 177.300 -0.068 0.000 1.209 495 P CA 0.506 63.554 63.100 -0.087 0.000 0.763 495 P CB 0.570 32.165 31.700 -0.175 0.000 0.816 496 R N 2.533 122.869 120.500 -0.274 0.000 2.740 496 R HA 0.375 4.354 4.340 -0.602 0.000 0.282 496 R C 0.013 176.222 176.300 -0.152 0.000 0.969 496 R CA -1.016 54.930 56.100 -0.257 0.000 0.918 496 R CB 1.851 31.810 30.300 -0.569 0.000 1.175 496 R HN 0.349 nan 8.270 nan 0.000 0.464 497 K N 1.282 121.638 120.400 -0.072 0.000 2.382 497 K HA 0.049 4.008 4.320 -0.602 0.000 0.275 497 K C 0.455 177.079 176.600 0.041 0.000 1.009 497 K CA 0.118 56.243 56.287 -0.270 0.000 0.970 497 K CB 0.612 32.956 32.500 -0.262 0.000 0.934 497 K HN 0.610 nan 8.250 nan 0.000 0.479 498 T N -0.587 113.961 114.554 -0.010 0.000 2.824 498 T HA 0.182 4.171 4.350 -0.602 0.000 0.277 498 T C 1.033 175.719 174.700 -0.023 0.000 0.975 498 T CA -0.784 61.356 62.100 0.068 0.000 0.966 498 T CB 0.890 69.764 68.868 0.010 0.000 1.054 498 T HN 0.338 nan 8.240 nan 0.000 0.533 499 K N 0.649 121.034 120.400 -0.024 0.000 2.103 499 K HA 0.084 4.043 4.320 -0.602 0.000 0.204 499 K C 2.223 178.798 176.600 -0.042 0.000 1.052 499 K CA 1.347 57.616 56.287 -0.030 0.000 0.945 499 K CB -1.059 31.425 32.500 -0.026 0.000 0.722 499 K HN 0.781 nan 8.250 nan 0.000 0.443 500 G N 1.139 109.912 108.800 -0.045 0.000 2.654 500 G HA2 -0.088 3.511 3.960 -0.602 0.000 0.215 500 G HA3 -0.088 3.511 3.960 -0.602 0.000 0.215 500 G C 0.366 175.229 174.900 -0.062 0.000 1.310 500 G CA 0.834 45.908 45.100 -0.043 0.000 0.866 500 G HN 0.429 nan 8.290 nan 0.000 0.558 501 S N -2.446 113.209 115.700 -0.076 0.000 2.547 501 S HA 0.643 4.752 4.470 -0.602 0.000 0.270 501 S C -0.170 174.340 174.600 -0.149 0.000 1.150 501 S CA 0.558 58.693 58.200 -0.109 0.000 0.850 501 S CB 1.585 64.747 63.200 -0.063 0.000 1.118 501 S HN 2.258 nan 8.310 nan 0.000 0.461 502 G N 0.906 109.553 108.800 -0.256 0.000 2.627 502 G HA2 0.125 3.724 3.960 -0.602 0.000 0.214 502 G HA3 0.125 3.724 3.960 -0.602 0.000 0.214 502 G C -1.118 173.426 174.900 -0.594 0.000 1.331 502 G CA -0.340 44.581 45.100 -0.298 0.000 0.891 502 G HN 1.157 nan 8.290 nan 0.000 0.539 503 F N -0.232 119.421 119.950 -0.495 0.000 2.631 503 F HA 0.865 5.028 4.527 -0.607 0.000 0.328 503 F C 0.430 175.887 175.800 -0.571 0.000 1.067 503 F CA -0.277 57.374 58.000 -0.581 0.000 0.969 503 F CB 2.081 40.609 39.000 -0.786 0.000 1.332 503 F HN 0.722 nan 8.300 nan 0.000 0.490 504 F N 0.100 119.966 119.950 -0.139 0.000 2.613 504 F HA 0.903 5.084 4.527 -0.576 0.000 0.314 504 F C -1.487 174.386 175.800 0.121 0.000 1.075 504 F CA -1.551 56.442 58.000 -0.011 0.000 0.945 504 F CB 1.346 40.300 39.000 -0.077 0.000 1.310 504 F HN 0.415 nan 8.300 nan 0.000 0.467 505 V N -0.757 119.303 119.914 0.242 0.000 3.087 505 V HA 0.672 4.430 4.120 -0.602 0.000 0.306 505 V C -1.748 174.419 176.094 0.122 0.000 1.187 505 V CA -1.210 61.179 62.300 0.149 0.000 0.999 505 V CB 1.780 33.718 31.823 0.191 0.000 1.049 505 V HN 0.894 nan 8.190 nan 0.000 0.431 506 F N 1.321 121.449 119.950 0.297 0.000 2.480 506 F HA 0.790 4.942 4.527 -0.625 0.000 0.329 506 F C 0.599 176.543 175.800 0.241 0.000 1.091 506 F CA -0.222 57.946 58.000 0.281 0.000 0.972 506 F CB 2.262 41.425 39.000 0.271 0.000 1.150 506 F HN 0.725 nan 8.300 nan 0.000 0.467 507 S N 3.282 119.264 115.700 0.470 0.000 2.500 507 S HA 0.628 4.737 4.470 -0.602 0.000 0.301 507 S C -1.004 173.895 174.600 0.498 0.000 1.092 507 S CA -0.690 57.788 58.200 0.462 0.000 1.030 507 S CB 1.114 64.577 63.200 0.438 0.000 1.031 507 S HN 0.734 nan 8.310 nan 0.000 0.483 508 R N 3.312 124.026 120.500 0.357 0.000 2.534 508 R HA 0.737 4.716 4.340 -0.602 0.000 0.301 508 R C -2.018 174.259 176.300 -0.039 0.000 0.961 508 R CA -0.737 55.454 56.100 0.152 0.000 0.871 508 R CB 1.253 31.605 30.300 0.088 0.000 1.170 508 R HN 0.538 nan 8.270 nan 0.000 0.446 509 L N 3.167 124.205 121.223 -0.308 0.000 2.491 509 L HA 0.377 4.356 4.340 -0.602 0.000 0.267 509 L C -1.107 175.521 176.870 -0.403 0.000 0.971 509 L CA -0.176 54.355 54.840 -0.515 0.000 0.857 509 L CB 2.029 43.349 42.059 -1.231 0.000 1.226 509 L HN 0.685 nan 8.230 nan 0.000 0.408 510 E N 3.840 123.886 120.200 -0.257 0.000 2.338 510 E HA 0.506 4.495 4.350 -0.602 0.000 0.272 510 E C -0.658 175.814 176.600 -0.213 0.000 1.029 510 E CA -0.283 55.999 56.400 -0.196 0.000 0.872 510 E CB 1.551 31.177 29.700 -0.124 0.000 1.015 510 E HN 0.503 nan 8.360 nan 0.000 0.417 511 V N -0.420 119.387 119.914 -0.179 0.000 2.962 511 V HA 0.645 4.404 4.120 -0.602 0.000 0.313 511 V C -0.052 176.055 176.094 0.021 0.000 1.099 511 V CA -1.008 61.209 62.300 -0.138 0.000 0.971 511 V CB 1.740 33.364 31.823 -0.331 0.000 1.028 511 V HN 0.765 nan 8.190 nan 0.000 0.430 512 T N -0.268 114.272 114.554 -0.023 0.000 2.943 512 T HA 0.484 4.473 4.350 -0.602 0.000 0.284 512 T C 0.843 175.255 174.700 -0.480 0.000 1.015 512 T CA -0.167 61.856 62.100 -0.128 0.000 1.042 512 T CB 1.894 70.682 68.868 -0.133 0.000 1.055 512 T HN 0.913 nan 8.240 nan 0.000 0.500 513 R N 0.654 120.647 120.500 -0.845 0.000 2.105 513 R HA -0.088 3.890 4.340 -0.602 0.000 0.239 513 R C 2.462 178.102 176.300 -1.100 0.000 1.135 513 R CA 1.613 56.692 56.100 -1.702 0.000 0.967 513 R CB -0.989 28.797 30.300 -0.856 0.000 0.861 513 R HN 0.844 nan 8.270 nan 0.000 0.442 514 A N 0.977 123.483 122.820 -0.524 0.000 1.883 514 A HA -0.234 3.725 4.320 -0.602 0.000 0.217 514 A C 1.919 179.378 177.584 -0.208 0.000 1.186 514 A CA 1.825 53.689 52.037 -0.288 0.000 0.624 514 A CB -0.540 18.364 19.000 -0.159 0.000 0.822 514 A HN 0.529 nan 8.150 nan 0.000 0.444 515 E N -1.113 118.999 120.200 -0.147 0.000 2.023 515 E HA -0.253 3.736 4.350 -0.602 0.000 0.196 515 E C 1.871 178.605 176.600 0.224 0.000 1.003 515 E CA 1.747 58.183 56.400 0.060 0.000 0.809 515 E CB -0.416 29.328 29.700 0.073 0.000 0.755 515 E HN 1.016 nan 8.360 nan 0.000 0.449 516 W N 1.687 123.166 121.300 0.298 0.000 2.425 516 W HA -0.024 4.278 4.660 -0.596 0.000 0.277 516 W C 1.343 177.967 176.519 0.175 0.000 1.231 516 W CA 0.677 58.213 57.345 0.319 0.000 1.248 516 W CB -0.342 29.337 29.460 0.366 0.000 1.117 516 W HN -0.027 nan 8.180 nan 0.000 0.568 517 E N 0.247 120.430 120.200 -0.029 0.000 2.208 517 E HA -0.216 3.773 4.350 -0.602 0.000 0.193 517 E C 2.259 178.899 176.600 0.067 0.000 0.988 517 E CA 1.056 57.487 56.400 0.051 0.000 0.828 517 E CB -0.291 29.336 29.700 -0.122 0.000 0.763 517 E HN 0.349 nan 8.360 nan 0.000 0.478 518 Q N 1.389 121.220 119.800 0.051 0.000 2.049 518 Q HA -0.079 3.900 4.340 -0.602 0.000 0.198 518 Q C 0.446 176.477 176.000 0.052 0.000 0.971 518 Q CA 1.172 57.004 55.803 0.049 0.000 0.833 518 Q CB 0.360 29.133 28.738 0.058 0.000 0.896 518 Q HN -0.061 nan 8.270 nan 0.000 0.434 519 K N 0.753 121.211 120.400 0.096 0.000 2.616 519 K HA 0.076 4.035 4.320 -0.602 0.000 0.255 519 K C -1.851 174.804 176.600 0.092 0.000 0.995 519 K CA -0.281 56.022 56.287 0.026 0.000 0.860 519 K CB 1.198 33.600 32.500 -0.164 0.000 1.264 519 K HN -0.193 nan 8.250 nan 0.000 0.451 520 D N 4.062 124.546 120.400 0.140 0.000 2.713 520 D HA 0.108 4.387 4.640 -0.602 0.000 0.229 520 D C -1.195 175.187 176.300 0.136 0.000 1.136 520 D CA 0.413 54.555 54.000 0.237 0.000 1.010 520 D CB 0.219 41.170 40.800 0.251 0.000 1.084 520 D HN 0.557 nan 8.370 nan 0.000 0.495 521 E N 1.837 122.012 120.200 -0.043 0.000 2.415 521 E HA 0.190 4.179 4.350 -0.602 0.000 0.302 521 E C -1.589 174.928 176.600 -0.139 0.000 0.907 521 E CA -0.561 55.844 56.400 0.008 0.000 0.798 521 E CB 0.570 30.260 29.700 -0.017 0.000 1.315 521 E HN -0.008 nan 8.360 nan 0.000 0.396 522 F N 4.093 124.198 119.950 0.257 0.000 2.477 522 F HA 0.496 4.661 4.527 -0.603 0.000 0.335 522 F C -0.212 175.765 175.800 0.295 0.000 1.130 522 F CA -0.765 57.434 58.000 0.331 0.000 0.948 522 F CB 1.080 40.279 39.000 0.332 0.000 1.154 522 F HN 0.318 nan 8.300 nan 0.000 0.439 523 I N 2.964 123.756 120.570 0.370 0.000 2.385 523 I HA 0.290 4.099 4.170 -0.602 0.000 0.294 523 I C -0.371 175.717 176.117 -0.048 0.000 0.988 523 I CA -0.535 60.848 61.300 0.139 0.000 1.265 523 I CB 1.419 39.446 38.000 0.046 0.000 1.388 523 I HN 0.660 nan 8.210 nan 0.000 0.480 524 c N 7.809 126.171 118.600 -0.396 0.000 2.264 524 c HA 0.641 4.850 4.570 -0.602 0.000 0.324 524 c C 0.007 173.770 174.090 -0.544 0.000 1.267 524 c CA -0.583 55.168 56.329 -0.963 0.000 1.618 524 c CB -0.254 41.527 42.510 -1.215 0.000 2.278 524 c HN 0.882 nan 8.230 nan 0.000 0.499 525 R N 4.688 124.900 120.500 -0.481 0.000 2.437 525 R HA 0.702 4.681 4.340 -0.602 0.000 0.310 525 R C -0.552 175.583 176.300 -0.275 0.000 0.955 525 R CA -0.171 55.756 56.100 -0.289 0.000 0.851 525 R CB 1.423 31.620 30.300 -0.172 0.000 1.161 525 R HN 0.891 nan 8.270 nan 0.000 0.446 526 A N 3.883 126.566 122.820 -0.229 0.000 2.305 526 A HA 0.515 4.474 4.320 -0.602 0.000 0.322 526 A C -0.851 176.665 177.584 -0.113 0.000 1.187 526 A CA -0.617 51.299 52.037 -0.202 0.000 0.825 526 A CB 1.551 20.395 19.000 -0.260 0.000 1.164 526 A HN 0.485 nan 8.150 nan 0.000 0.498 527 V N 4.559 124.445 119.914 -0.046 0.000 2.347 527 V HA 0.440 4.199 4.120 -0.602 0.000 0.280 527 V C -0.227 175.925 176.094 0.096 0.000 1.021 527 V CA -0.240 62.091 62.300 0.052 0.000 0.847 527 V CB 0.902 32.826 31.823 0.168 0.000 0.990 527 V HN 0.953 nan 8.190 nan 0.000 0.444 528 H N 3.707 122.739 119.070 -0.063 0.000 3.029 528 H HA 0.240 4.440 4.556 -0.594 0.000 0.358 528 H C 0.693 175.955 175.328 -0.109 0.000 1.129 528 H CA -0.233 55.785 56.048 -0.050 0.000 1.230 528 H CB 2.498 32.173 29.762 -0.147 0.000 1.827 528 H HN 0.834 nan 8.280 nan 0.000 0.530 529 E N 2.406 122.441 120.200 -0.274 0.000 2.204 529 E HA -0.070 3.919 4.350 -0.602 0.000 0.194 529 E C 1.194 177.744 176.600 -0.082 0.000 0.989 529 E CA 1.075 57.347 56.400 -0.212 0.000 0.824 529 E CB 0.135 29.889 29.700 0.089 0.000 0.756 529 E HN 0.440 nan 8.360 nan 0.000 0.477 530 A N 1.349 124.273 122.820 0.173 0.000 2.169 530 A HA 0.372 4.331 4.320 -0.602 0.000 0.212 530 A C 1.395 179.041 177.584 0.104 0.000 1.153 530 A CA 0.423 52.581 52.037 0.202 0.000 0.756 530 A CB -0.160 19.044 19.000 0.340 0.000 0.813 530 A HN 0.363 nan 8.150 nan 0.000 0.471 531 A N 0.619 123.484 122.820 0.075 0.000 2.388 531 A HA 0.556 4.515 4.320 -0.602 0.000 0.257 531 A C 0.548 178.086 177.584 -0.078 0.000 1.095 531 A CA 0.395 52.418 52.037 -0.024 0.000 0.791 531 A CB 0.061 19.032 19.000 -0.049 0.000 1.029 531 A HN 1.038 nan 8.150 nan 0.000 0.489 532 S N 1.530 117.190 115.700 -0.066 0.000 2.570 532 S HA 0.748 4.857 4.470 -0.602 0.000 0.286 532 S C -2.011 172.551 174.600 -0.063 0.000 1.099 532 S CA -0.777 57.381 58.200 -0.069 0.000 0.913 532 S CB 1.683 64.855 63.200 -0.047 0.000 1.085 532 S HN 0.572 nan 8.310 nan 0.000 0.480 533 P HA 0.294 nan 4.420 nan 0.000 0.251 533 P C 0.176 177.425 177.300 -0.084 0.000 1.223 533 P CA -0.018 63.045 63.100 -0.062 0.000 0.796 533 P CB 0.176 31.849 31.700 -0.044 0.000 1.068 534 S N -0.030 115.611 115.700 -0.098 0.000 2.809 534 S HA 0.169 4.278 4.470 -0.602 0.000 0.248 534 S C -0.032 174.462 174.600 -0.177 0.000 1.071 534 S CA -0.317 57.815 58.200 -0.114 0.000 1.059 534 S CB 0.389 63.549 63.200 -0.067 0.000 0.923 534 S HN -0.047 nan 8.310 nan 0.000 0.516 535 Q N 0.937 120.593 119.800 -0.241 0.000 2.452 535 Q HA -0.165 3.813 4.340 -0.602 0.000 0.248 535 Q C 0.238 176.134 176.000 -0.173 0.000 0.874 535 Q CA 1.563 57.162 55.803 -0.340 0.000 1.208 535 Q CB -2.311 25.919 28.738 -0.846 0.000 1.569 535 Q HN 0.768 nan 8.270 nan 0.000 0.579 536 T N -4.064 110.423 114.554 -0.113 0.000 2.906 536 T HA 0.839 4.828 4.350 -0.602 0.000 0.295 536 T C -0.467 174.177 174.700 -0.093 0.000 1.061 536 T CA -0.694 61.358 62.100 -0.080 0.000 1.000 536 T CB 2.615 71.450 68.868 -0.054 0.000 1.103 536 T HN 0.084 nan 8.240 nan 0.000 0.486 537 V N 2.729 122.576 119.914 -0.112 0.000 2.655 537 V HA 0.538 4.297 4.120 -0.602 0.000 0.301 537 V C -0.809 175.190 176.094 -0.159 0.000 1.082 537 V CA -0.824 61.396 62.300 -0.133 0.000 0.899 537 V CB 1.539 33.270 31.823 -0.154 0.000 1.014 537 V HN 1.159 nan 8.190 nan 0.000 0.429 538 Q N 3.793 123.504 119.800 -0.147 0.000 2.451 538 Q HA 0.938 4.917 4.340 -0.602 0.000 0.281 538 Q C -1.109 174.799 176.000 -0.152 0.000 1.099 538 Q CA -1.250 54.454 55.803 -0.164 0.000 0.806 538 Q CB 3.356 32.017 28.738 -0.128 0.000 1.419 538 Q HN 0.545 nan 8.270 nan 0.000 0.427 539 R N 0.266 120.666 120.500 -0.166 0.000 2.604 539 R HA 0.752 4.731 4.340 -0.602 0.000 0.281 539 R C -1.792 174.461 176.300 -0.077 0.000 1.020 539 R CA -0.060 55.962 56.100 -0.129 0.000 0.899 539 R CB 2.520 32.717 30.300 -0.172 0.000 1.205 539 R HN 0.875 nan 8.270 nan 0.000 0.450 540 A N 2.330 125.139 122.820 -0.019 0.000 2.294 540 A HA 0.796 4.755 4.320 -0.602 0.000 0.330 540 A C -1.124 176.513 177.584 0.089 0.000 1.133 540 A CA -0.606 51.466 52.037 0.059 0.000 0.836 540 A CB 1.692 20.728 19.000 0.060 0.000 1.190 540 A HN 0.510 nan 8.150 nan 0.000 0.492 541 V N 0.518 120.542 119.914 0.184 0.000 2.971 541 V HA 0.728 4.487 4.120 -0.602 0.000 0.309 541 V C -0.499 175.748 176.094 0.255 0.000 1.130 541 V CA -0.231 62.178 62.300 0.183 0.000 0.964 541 V CB 2.561 34.497 31.823 0.188 0.000 1.029 541 V HN 1.082 nan 8.190 nan 0.000 0.427 542 S N 2.957 118.766 115.700 0.181 0.000 2.600 542 S HA 0.558 4.667 4.470 -0.602 0.000 0.300 542 S C 0.481 175.125 174.600 0.072 0.000 1.087 542 S CA -0.375 57.935 58.200 0.184 0.000 0.965 542 S CB 1.913 65.189 63.200 0.126 0.000 1.089 542 S HN 0.632 nan 8.310 nan 0.000 0.496 543 V N 1.277 121.185 119.914 -0.011 0.000 2.788 543 V HA 0.008 3.767 4.120 -0.602 0.000 0.251 543 V C 0.438 176.406 176.094 -0.210 0.000 1.068 543 V CA 0.589 62.737 62.300 -0.253 0.000 1.090 543 V CB -1.350 30.036 31.823 -0.728 0.000 0.710 543 V HN 0.907 nan 8.190 nan 0.000 0.467 544 N N 0.000 118.635 118.700 -0.108 0.000 1.763 544 N HA 0.000 4.379 4.740 -0.602 0.000 0.220 544 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 544 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 544 N HN 0.000 nan 8.380 nan 0.000 0.667