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_F 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 0.000 176.052 176.094 -0.070 0.000 1.182 336 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 336 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 337 S N 2.257 117.912 115.700 -0.075 0.000 2.689 337 S HA 0.988 5.457 4.470 -0.001 0.000 0.306 337 S C -0.092 174.339 174.600 -0.281 0.000 1.104 337 S CA -0.199 57.886 58.200 -0.192 0.000 0.973 337 S CB 2.274 65.375 63.200 -0.166 0.000 1.121 337 S HN 1.365 nan 8.310 nan 0.000 0.523 338 A N 1.142 123.634 122.820 -0.548 0.000 2.455 338 A HA 0.770 5.089 4.320 -0.001 0.000 0.300 338 A C -2.112 175.072 177.584 -0.666 0.000 1.040 338 A CA -0.615 51.168 52.037 -0.424 0.000 0.697 338 A CB 0.829 19.689 19.000 -0.234 0.000 1.265 338 A HN 0.730 nan 8.150 nan 0.000 0.407 339 Y N 1.346 121.644 120.300 -0.004 0.000 2.332 339 Y HA 0.555 5.105 4.550 -0.000 0.000 0.325 339 Y C -0.627 175.289 175.900 0.027 0.000 1.054 339 Y CA -0.703 57.406 58.100 0.014 0.000 1.119 339 Y CB 2.148 40.618 38.460 0.017 0.000 1.168 339 Y HN 0.588 nan 8.280 nan 0.000 0.439 340 L N 4.540 125.863 121.223 0.168 0.000 2.294 340 L HA 0.686 5.026 4.340 -0.001 0.000 0.283 340 L C 0.014 176.983 176.870 0.165 0.000 1.015 340 L CA -0.391 54.544 54.840 0.158 0.000 0.831 340 L CB 0.851 42.991 42.059 0.135 0.000 1.217 340 L HN 0.647 nan 8.230 nan 0.000 0.420 341 S N 4.877 120.662 115.700 0.141 0.000 2.707 341 S HA 0.726 5.195 4.470 -0.001 0.000 0.276 341 S C 0.221 174.855 174.600 0.057 0.000 1.179 341 S CA -0.769 57.485 58.200 0.090 0.000 0.992 341 S CB 1.352 64.579 63.200 0.044 0.000 1.030 341 S HN 0.691 nan 8.310 nan 0.000 0.554 342 R N 0.108 120.612 120.500 0.006 0.000 2.700 342 R HA 0.563 4.903 4.340 -0.001 0.000 0.253 342 R C -2.653 173.475 176.300 -0.286 0.000 1.091 342 R CA -2.221 53.809 56.100 -0.118 0.000 1.104 342 R CB 0.294 30.631 30.300 0.062 0.000 1.202 342 R HN 0.463 nan 8.270 nan 0.000 0.532 343 P HA 0.010 nan 4.420 nan 0.000 0.272 343 P C -0.710 176.414 177.300 -0.293 0.000 1.223 343 P CA -0.294 62.505 63.100 -0.501 0.000 0.784 343 P CB 0.762 31.977 31.700 -0.808 0.000 0.923 344 S N 2.347 117.934 115.700 -0.188 0.000 2.564 344 S HA 0.179 4.649 4.470 -0.001 0.000 0.278 344 S C -1.733 172.821 174.600 -0.076 0.000 1.333 344 S CA -0.727 57.428 58.200 -0.076 0.000 1.048 344 S CB 0.213 63.419 63.200 0.011 0.000 0.900 344 S HN 0.239 nan 8.310 nan 0.000 0.505 345 P HA -0.112 nan 4.420 nan 0.000 0.216 345 P C 1.155 178.575 177.300 0.201 0.000 1.150 345 P CA 0.827 64.023 63.100 0.160 0.000 0.843 345 P CB -0.086 31.746 31.700 0.220 0.000 0.787 346 F N 1.411 121.375 119.950 0.023 0.000 2.069 346 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 346 F C 1.584 177.364 175.800 -0.032 0.000 1.113 346 F CA 1.873 59.881 58.000 0.013 0.000 1.214 346 F CB -0.887 38.112 39.000 -0.002 0.000 0.978 346 F HN -0.153 nan 8.300 nan 0.000 0.474 347 D N 0.095 120.418 120.400 -0.127 0.000 2.178 347 D HA -0.130 4.509 4.640 -0.001 0.000 0.202 347 D C 2.188 178.283 176.300 -0.343 0.000 0.974 347 D CA 1.074 54.905 54.000 -0.282 0.000 0.841 347 D CB -0.495 40.209 40.800 -0.161 0.000 0.953 347 D HN 0.308 nan 8.370 nan 0.000 0.478 348 L N -0.894 120.102 121.223 -0.379 0.000 2.068 348 L HA 0.035 4.375 4.340 -0.001 0.000 0.204 348 L C 1.680 178.211 176.870 -0.565 0.000 1.076 348 L CA 1.597 56.088 54.840 -0.582 0.000 0.753 348 L CB -0.438 41.089 42.059 -0.887 0.000 0.910 348 L HN -0.059 nan 8.230 nan 0.000 0.439 349 F N -1.853 118.013 119.950 -0.140 0.000 2.559 349 F HA 0.166 4.692 4.527 -0.001 0.000 0.286 349 F C 2.027 177.739 175.800 -0.146 0.000 1.108 349 F CA 0.329 58.265 58.000 -0.106 0.000 1.436 349 F CB 0.101 39.064 39.000 -0.062 0.000 1.130 349 F HN -0.079 nan 8.300 nan 0.000 0.584 350 I N -0.371 120.147 120.570 -0.088 0.000 2.726 350 I HA -0.037 4.132 4.170 -0.001 0.000 0.243 350 I C 2.245 178.177 176.117 -0.309 0.000 1.082 350 I CA 0.583 61.764 61.300 -0.198 0.000 1.447 350 I CB -0.447 37.395 38.000 -0.263 0.000 1.250 350 I HN -0.128 nan 8.210 nan 0.000 0.453 351 R N 1.389 121.557 120.500 -0.554 0.000 2.115 351 R HA -0.051 4.289 4.340 -0.001 0.000 0.230 351 R C 0.117 176.270 176.300 -0.246 0.000 1.111 351 R CA 0.693 56.552 56.100 -0.402 0.000 0.976 351 R CB -0.072 29.942 30.300 -0.475 0.000 0.870 351 R HN 0.249 nan 8.270 nan 0.000 0.445 352 K N 0.411 120.662 120.400 -0.249 0.000 3.162 352 K HA -0.117 4.202 4.320 -0.001 0.000 0.268 352 K C -0.738 175.756 176.600 -0.177 0.000 1.062 352 K CA 0.792 56.967 56.287 -0.188 0.000 0.769 352 K CB -1.726 30.702 32.500 -0.119 0.000 1.274 352 K HN 0.382 nan 8.250 nan 0.000 0.478 353 S N -0.784 114.789 115.700 -0.211 0.000 2.317 353 S HA 0.326 4.795 4.470 -0.001 0.000 0.144 353 S C -2.166 172.299 174.600 -0.226 0.000 1.660 353 S CA -1.150 56.939 58.200 -0.185 0.000 1.273 353 S CB 1.244 64.356 63.200 -0.146 0.000 1.330 353 S HN 0.013 nan 8.310 nan 0.000 0.395 354 P HA 0.423 nan 4.420 nan 0.000 0.274 354 P C -0.468 176.614 177.300 -0.364 0.000 1.231 354 P CA 0.111 62.987 63.100 -0.374 0.000 0.790 354 P CB 1.079 32.477 31.700 -0.504 0.000 0.951 355 T N 0.240 114.564 114.554 -0.383 0.000 3.237 355 T HA 0.501 4.851 4.350 -0.001 0.000 0.319 355 T C 0.009 174.500 174.700 -0.348 0.000 1.037 355 T CA -0.841 61.050 62.100 -0.349 0.000 1.048 355 T CB 0.510 69.237 68.868 -0.234 0.000 1.081 355 T HN 0.401 nan 8.240 nan 0.000 0.455 356 I N 0.449 120.790 120.570 -0.381 0.000 2.677 356 I HA 0.767 4.937 4.170 -0.001 0.000 0.305 356 I C -0.902 175.186 176.117 -0.049 0.000 0.988 356 I CA -0.499 60.664 61.300 -0.228 0.000 1.260 356 I CB 1.299 39.193 38.000 -0.176 0.000 1.410 356 I HN 0.699 nan 8.210 nan 0.000 0.523 357 T N 4.711 119.318 114.554 0.089 0.000 2.840 357 T HA 0.231 4.581 4.350 -0.001 0.000 0.287 357 T C -0.646 174.211 174.700 0.262 0.000 0.991 357 T CA -0.265 61.944 62.100 0.181 0.000 0.964 357 T CB 0.631 69.550 68.868 0.084 0.000 0.954 357 T HN 0.795 nan 8.240 nan 0.000 0.438 358 c N 6.399 125.211 118.600 0.354 0.000 2.200 358 c HA 0.657 5.227 4.570 -0.001 0.000 0.328 358 c C 0.086 174.242 174.090 0.109 0.000 1.148 358 c CA -0.827 55.589 56.329 0.146 0.000 1.624 358 c CB -2.048 40.358 42.510 -0.173 0.000 2.167 358 c HN 0.793 nan 8.230 nan 0.000 0.484 359 L N 7.479 128.784 121.223 0.137 0.000 2.312 359 L HA 0.730 5.070 4.340 -0.001 0.000 0.281 359 L C -0.478 176.488 176.870 0.161 0.000 1.070 359 L CA 0.392 55.321 54.840 0.149 0.000 0.805 359 L CB 1.481 43.639 42.059 0.165 0.000 1.174 359 L HN 0.481 nan 8.230 nan 0.000 0.434 360 V N 5.545 125.526 119.914 0.112 0.000 2.588 360 V HA 0.506 4.626 4.120 -0.001 0.000 0.304 360 V C -0.697 175.452 176.094 0.093 0.000 1.042 360 V CA -0.709 61.638 62.300 0.078 0.000 0.877 360 V CB 1.960 33.793 31.823 0.017 0.000 0.996 360 V HN 0.486 nan 8.190 nan 0.000 0.425 361 V N 3.284 123.264 119.914 0.110 0.000 2.349 361 V HA 0.391 4.511 4.120 -0.001 0.000 0.284 361 V C -0.732 175.390 176.094 0.046 0.000 1.014 361 V CA -0.388 61.968 62.300 0.093 0.000 0.826 361 V CB 1.611 33.524 31.823 0.150 0.000 1.009 361 V HN 0.918 nan 8.190 nan 0.000 0.431 362 D N 4.020 124.431 120.400 0.019 0.000 2.412 362 D HA 0.485 5.125 4.640 -0.001 0.000 0.224 362 D C 0.785 177.083 176.300 -0.003 0.000 1.093 362 D CA -0.166 53.829 54.000 -0.008 0.000 0.850 362 D CB 1.872 42.653 40.800 -0.031 0.000 1.046 362 D HN 0.331 nan 8.370 nan 0.000 0.507 363 L N 2.821 124.043 121.223 -0.001 0.000 2.093 363 L HA 0.394 4.733 4.340 -0.001 0.000 0.208 363 L C 1.460 178.327 176.870 -0.004 0.000 1.085 363 L CA 1.777 56.618 54.840 0.002 0.000 0.755 363 L CB -1.123 nan 42.059 nan 0.000 0.904 363 L HN 0.611 nan 8.230 nan 0.000 0.435 364 A N 0.214 123.025 122.820 -0.015 0.000 2.978 364 A HA 0.641 4.961 4.320 -0.001 0.000 0.341 364 A C -2.508 175.059 177.584 -0.028 0.000 1.105 364 A CA -1.232 50.797 52.037 -0.015 0.000 0.819 364 A CB -0.466 18.527 19.000 -0.011 0.000 1.080 364 A HN 0.354 nan 8.150 nan 0.000 0.476 365 P HA 0.033 nan 4.420 nan 0.000 0.261 365 P C 0.803 178.093 177.300 -0.017 0.000 1.183 365 P CA 0.525 63.609 63.100 -0.027 0.000 0.761 365 P CB 0.851 32.550 31.700 -0.002 0.000 0.785 366 S N 1.960 117.643 115.700 -0.028 0.000 2.583 366 S HA 0.096 4.566 4.470 -0.001 0.000 0.239 366 S C 0.033 174.678 174.600 0.075 0.000 0.966 366 S CA -0.612 57.598 58.200 0.017 0.000 0.973 366 S CB -0.493 62.719 63.200 0.021 0.000 0.794 366 S HN 0.302 nan 8.310 nan 0.000 0.463 367 K N 0.789 121.233 120.400 0.073 0.000 4.387 367 K HA -0.118 4.201 4.320 -0.001 0.000 0.290 367 K C 0.371 177.046 176.600 0.125 0.000 0.936 367 K CA 0.872 57.208 56.287 0.081 0.000 0.890 367 K CB -2.009 30.518 32.500 0.045 0.000 1.617 367 K HN 0.717 nan 8.250 nan 0.000 0.437 368 G N -0.519 108.407 108.800 0.210 0.000 3.100 368 G HA2 0.637 4.596 3.960 -0.001 0.000 0.174 368 G HA3 0.637 4.596 3.960 -0.001 0.000 0.174 368 G C -1.201 173.755 174.900 0.094 0.000 1.136 368 G CA -0.227 44.971 45.100 0.163 0.000 0.881 368 G HN 0.073 nan 8.290 nan 0.000 0.616 369 T N 1.275 115.803 114.554 -0.043 0.000 3.078 369 T HA 0.415 4.765 4.350 -0.001 0.000 0.328 369 T C -0.282 174.447 174.700 0.048 0.000 0.987 369 T CA -0.266 61.834 62.100 -0.000 0.000 1.049 369 T CB 0.978 69.817 68.868 -0.048 0.000 1.011 369 T HN 1.186 nan 8.240 nan 0.000 0.463 370 V N 2.584 122.596 119.914 0.163 0.000 2.341 370 V HA 0.354 4.474 4.120 -0.001 0.000 0.248 370 V C 0.299 176.429 176.094 0.059 0.000 1.107 370 V CA -0.560 61.833 62.300 0.155 0.000 1.069 370 V CB -0.429 31.467 31.823 0.122 0.000 1.177 370 V HN 0.774 nan 8.190 nan 0.000 0.492 371 Q N 4.667 124.485 119.800 0.030 0.000 2.313 371 Q HA 0.511 4.851 4.340 -0.001 0.000 0.266 371 Q C -0.680 175.307 176.000 -0.022 0.000 0.989 371 Q CA 0.040 55.846 55.803 0.006 0.000 0.890 371 Q CB 1.557 30.292 28.738 -0.005 0.000 1.200 371 Q HN 0.791 nan 8.270 nan 0.000 0.396 372 L N 3.101 124.304 121.223 -0.033 0.000 2.366 372 L HA 0.337 4.677 4.340 -0.001 0.000 0.266 372 L C -0.595 176.194 176.870 -0.136 0.000 1.010 372 L CA -0.477 54.287 54.840 -0.127 0.000 0.879 372 L CB 1.429 43.404 42.059 -0.140 0.000 1.228 372 L HN 0.563 nan 8.230 nan 0.000 0.439 373 T N 0.655 115.126 114.554 -0.139 0.000 2.744 373 T HA 0.321 4.670 4.350 -0.001 0.000 0.291 373 T C -0.328 174.308 174.700 -0.107 0.000 0.957 373 T CA -0.299 61.774 62.100 -0.045 0.000 1.002 373 T CB 0.531 69.399 68.868 0.000 0.000 0.919 373 T HN 0.226 nan 8.240 nan 0.000 0.468 374 W N 2.364 123.692 121.300 0.047 0.000 2.183 374 W HA 0.516 5.176 4.660 -0.001 0.000 0.348 374 W C 0.647 177.193 176.519 0.045 0.000 1.257 374 W CA -0.273 57.110 57.345 0.063 0.000 1.324 374 W CB 0.609 30.121 29.460 0.087 0.000 1.144 374 W HN 0.675 nan 8.180 nan 0.000 0.622 375 S N 0.296 116.176 115.700 0.300 0.000 2.558 375 S HA 0.574 5.043 4.470 -0.001 0.000 0.277 375 S C -1.214 173.442 174.600 0.094 0.000 1.143 375 S CA -1.413 56.876 58.200 0.148 0.000 0.865 375 S CB 1.538 64.783 63.200 0.075 0.000 1.102 375 S HN 0.511 nan 8.310 nan 0.000 0.454 376 R N 0.634 121.131 120.500 -0.005 0.000 2.474 376 R HA 0.676 5.015 4.340 -0.001 0.000 0.295 376 R C 1.315 177.557 176.300 -0.097 0.000 0.980 376 R CA -0.259 55.762 56.100 -0.133 0.000 0.934 376 R CB 1.577 31.744 30.300 -0.221 0.000 1.101 376 R HN 0.891 nan 8.270 nan 0.000 0.469 377 A N 1.664 124.414 122.820 -0.116 0.000 1.972 377 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 377 A C 1.956 179.496 177.584 -0.074 0.000 1.169 377 A CA 2.061 54.052 52.037 -0.077 0.000 0.635 377 A CB -0.365 18.588 19.000 -0.078 0.000 0.810 377 A HN 0.809 nan 8.150 nan 0.000 0.446 378 S N -1.989 113.653 115.700 -0.098 0.000 2.423 378 S HA 0.282 4.752 4.470 -0.001 0.000 0.231 378 S C 1.614 176.180 174.600 -0.057 0.000 1.014 378 S CA 1.322 59.476 58.200 -0.077 0.000 0.965 378 S CB -0.408 62.738 63.200 -0.090 0.000 0.785 378 S HN 1.904 nan 8.310 nan 0.000 0.495 379 G N 0.775 109.541 108.800 -0.056 0.000 2.179 379 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.220 379 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.220 379 G C -0.021 174.857 174.900 -0.035 0.000 0.990 379 G CA -0.046 45.032 45.100 -0.037 0.000 0.646 379 G HN 0.571 nan 8.290 nan 0.000 0.517 380 K N 1.517 121.887 120.400 -0.049 0.000 2.219 380 K HA 0.450 4.769 4.320 -0.001 0.000 0.258 380 K C -1.998 174.581 176.600 -0.035 0.000 1.008 380 K CA -1.053 55.209 56.287 -0.042 0.000 0.928 380 K CB 0.715 33.184 32.500 -0.051 0.000 0.983 380 K HN 0.156 nan 8.250 nan 0.000 0.484 381 P HA 0.042 nan 4.420 nan 0.000 0.277 381 P C -0.692 176.594 177.300 -0.023 0.000 1.240 381 P CA -0.507 62.578 63.100 -0.025 0.000 0.798 381 P CB 0.833 32.510 31.700 -0.037 0.000 0.979 382 V N -0.109 119.799 119.914 -0.010 0.000 2.539 382 V HA 0.367 4.486 4.120 -0.001 0.000 0.292 382 V C 0.367 176.406 176.094 -0.092 0.000 1.045 382 V CA -0.800 61.499 62.300 -0.002 0.000 0.945 382 V CB 0.539 32.401 31.823 0.066 0.000 0.993 382 V HN 0.472 nan 8.190 nan 0.000 0.464 383 Q N 1.097 120.832 119.800 -0.109 0.000 2.535 383 Q HA 0.218 4.558 4.340 -0.001 0.000 0.228 383 Q C -0.450 175.431 176.000 -0.198 0.000 1.062 383 Q CA -0.175 55.519 55.803 -0.181 0.000 0.967 383 Q CB 0.308 28.981 28.738 -0.109 0.000 1.273 383 Q HN 0.864 nan 8.270 nan 0.000 0.554 384 H N 0.190 119.232 119.070 -0.047 0.000 3.091 384 H HA 0.042 4.598 4.556 -0.001 0.000 0.289 384 H C -0.134 175.147 175.328 -0.078 0.000 0.995 384 H CA -0.176 55.850 56.048 -0.038 0.000 1.461 384 H CB 0.223 29.973 29.762 -0.021 0.000 1.510 384 H HN 0.382 nan 8.280 nan 0.000 0.546 385 S N 2.487 118.202 115.700 0.025 0.000 2.489 385 S HA 0.090 4.560 4.470 -0.001 0.000 0.277 385 S C 0.491 175.119 174.600 0.047 0.000 1.230 385 S CA -1.069 57.093 58.200 -0.064 0.000 1.053 385 S CB 1.449 64.580 63.200 -0.116 0.000 0.955 385 S HN 0.654 nan 8.310 nan 0.000 0.488 386 T N 2.437 117.000 114.554 0.014 0.000 2.779 386 T HA 0.217 4.567 4.350 -0.001 0.000 0.296 386 T C 0.044 174.797 174.700 0.088 0.000 0.938 386 T CA -0.581 61.544 62.100 0.041 0.000 1.119 386 T CB -0.069 68.805 68.868 0.011 0.000 0.891 386 T HN 0.775 nan 8.240 nan 0.000 0.526 387 R N 4.853 125.412 120.500 0.099 0.000 2.346 387 R HA 0.351 4.691 4.340 -0.001 0.000 0.309 387 R C -0.012 176.335 176.300 0.079 0.000 1.119 387 R CA -0.696 55.474 56.100 0.117 0.000 1.112 387 R CB 0.321 30.697 30.300 0.127 0.000 1.132 387 R HN 0.602 nan 8.270 nan 0.000 0.538 388 K N 2.498 122.941 120.400 0.072 0.000 2.185 388 K HA 0.105 4.425 4.320 -0.001 0.000 0.271 388 K C -0.943 175.689 176.600 0.053 0.000 1.013 388 K CA -0.177 56.141 56.287 0.052 0.000 0.943 388 K CB 0.994 33.520 32.500 0.042 0.000 0.998 388 K HN 0.629 nan 8.250 nan 0.000 0.468 389 E N 2.384 122.608 120.200 0.041 0.000 2.321 389 E HA 0.188 4.537 4.350 -0.001 0.000 0.281 389 E C -1.668 174.950 176.600 0.030 0.000 0.910 389 E CA -0.458 55.966 56.400 0.039 0.000 0.770 389 E CB 1.529 31.254 29.700 0.042 0.000 1.225 389 E HN 0.645 nan 8.360 nan 0.000 0.417 390 E N 2.180 122.396 120.200 0.028 0.000 2.446 390 E HA 0.398 4.747 4.350 -0.001 0.000 0.276 390 E C -1.346 175.267 176.600 0.021 0.000 0.969 390 E CA -1.059 55.354 56.400 0.022 0.000 0.800 390 E CB 2.467 32.178 29.700 0.018 0.000 1.341 390 E HN 0.166 nan 8.360 nan 0.000 0.460 391 K N 1.958 122.368 120.400 0.017 0.000 2.483 391 K HA 0.190 4.510 4.320 -0.001 0.000 0.256 391 K C -0.534 176.073 176.600 0.012 0.000 0.961 391 K CA -0.513 55.783 56.287 0.015 0.000 0.873 391 K CB 0.912 33.421 32.500 0.015 0.000 1.107 391 K HN 0.283 nan 8.250 nan 0.000 0.432 392 Q N 1.621 121.427 119.800 0.011 0.000 2.397 392 Q HA 0.102 4.442 4.340 -0.001 0.000 0.193 392 Q C 0.853 176.857 176.000 0.007 0.000 1.083 392 Q CA 0.053 55.861 55.803 0.008 0.000 1.108 392 Q CB 0.432 29.174 28.738 0.007 0.000 1.172 392 Q HN 0.651 nan 8.270 nan 0.000 0.617 393 R N 0.180 120.683 120.500 0.005 0.000 2.334 393 R HA 0.046 4.386 4.340 -0.001 0.000 0.220 393 R C 0.473 176.776 176.300 0.004 0.000 0.917 393 R CA 0.641 56.743 56.100 0.004 0.000 1.073 393 R CB -0.186 30.116 30.300 0.002 0.000 1.056 393 R HN 0.439 nan 8.270 nan 0.000 0.506 394 N N 0.333 119.036 118.700 0.005 0.000 2.234 394 N HA 0.132 4.872 4.740 -0.001 0.000 0.227 394 N C 0.104 175.617 175.510 0.006 0.000 1.151 394 N CA 0.196 53.249 53.050 0.005 0.000 0.865 394 N CB 0.702 39.192 38.487 0.005 0.000 1.066 394 N HN 0.314 nan 8.380 nan 0.000 0.515 395 G N -0.086 108.718 108.800 0.006 0.000 2.546 395 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.285 395 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.285 395 G C -0.628 174.277 174.900 0.007 0.000 1.105 395 G CA 0.270 45.374 45.100 0.006 0.000 1.189 395 G HN 0.687 nan 8.290 nan 0.000 0.534 396 T N 0.036 114.595 114.554 0.009 0.000 3.435 396 T HA 0.450 4.800 4.350 -0.001 0.000 0.344 396 T C -0.778 173.930 174.700 0.014 0.000 1.211 396 T CA -0.501 61.605 62.100 0.011 0.000 1.104 396 T CB 1.084 69.960 68.868 0.013 0.000 1.196 396 T HN 1.373 nan 8.240 nan 0.000 0.471 397 L N 5.809 127.041 121.223 0.015 0.000 2.358 397 L HA 0.482 4.822 4.340 -0.001 0.000 0.274 397 L C 0.421 177.307 176.870 0.026 0.000 1.136 397 L CA 0.311 55.164 54.840 0.021 0.000 0.970 397 L CB -0.102 41.971 42.059 0.023 0.000 1.314 397 L HN 0.730 nan 8.230 nan 0.000 0.427 398 T N 3.476 118.046 114.554 0.027 0.000 2.870 398 T HA 0.339 4.689 4.350 -0.001 0.000 0.300 398 T C -0.063 174.660 174.700 0.039 0.000 0.989 398 T CA -0.139 61.982 62.100 0.034 0.000 1.139 398 T CB 0.796 69.682 68.868 0.030 0.000 0.920 398 T HN 0.270 nan 8.240 nan 0.000 0.537 399 V N 4.442 124.384 119.914 0.047 0.000 2.376 399 V HA 0.396 4.516 4.120 -0.001 0.000 0.287 399 V C 0.539 176.672 176.094 0.065 0.000 1.015 399 V CA -0.949 61.383 62.300 0.052 0.000 0.834 399 V CB 1.441 33.292 31.823 0.047 0.000 1.001 399 V HN 1.078 nan 8.190 nan 0.000 0.428 400 T N 0.342 114.938 114.554 0.071 0.000 3.336 400 T HA 0.315 4.665 4.350 -0.001 0.000 0.384 400 T C 0.135 174.904 174.700 0.114 0.000 1.704 400 T CA -0.352 61.799 62.100 0.085 0.000 1.334 400 T CB 0.768 69.672 68.868 0.061 0.000 1.131 400 T HN 0.529 nan 8.240 nan 0.000 0.684 401 S N 2.457 118.256 115.700 0.165 0.000 2.548 401 S HA 0.458 4.928 4.470 -0.001 0.000 0.277 401 S C -0.010 174.784 174.600 0.322 0.000 1.315 401 S CA -0.197 58.158 58.200 0.257 0.000 1.050 401 S CB 0.232 63.645 63.200 0.356 0.000 0.918 401 S HN 0.694 nan 8.310 nan 0.000 0.497 402 T N 5.659 120.324 114.554 0.185 0.000 2.812 402 T HA 0.467 4.817 4.350 -0.001 0.000 0.282 402 T C -1.053 173.537 174.700 -0.183 0.000 0.990 402 T CA -0.494 61.630 62.100 0.039 0.000 0.960 402 T CB 1.167 70.026 68.868 -0.015 0.000 0.948 402 T HN 0.584 nan 8.240 nan 0.000 0.438 403 L N 6.174 127.090 121.223 -0.512 0.000 2.298 403 L HA 0.566 4.905 4.340 -0.001 0.000 0.284 403 L C -2.713 173.844 176.870 -0.521 0.000 1.013 403 L CA -2.294 52.071 54.840 -0.792 0.000 0.824 403 L CB 0.926 41.911 42.059 -1.790 0.000 1.221 403 L HN 0.281 nan 8.230 nan 0.000 0.418 404 P HA 0.125 nan 4.420 nan 0.000 0.266 404 P C -1.017 176.111 177.300 -0.288 0.000 1.195 404 P CA 0.082 63.021 63.100 -0.268 0.000 0.768 404 P CB 0.847 32.445 31.700 -0.170 0.000 0.838 405 V N 2.819 122.556 119.914 -0.295 0.000 2.864 405 V HA 0.604 4.724 4.120 -0.001 0.000 0.314 405 V C 0.714 176.735 176.094 -0.121 0.000 1.073 405 V CA -0.648 61.479 62.300 -0.289 0.000 0.956 405 V CB 2.137 33.630 31.823 -0.551 0.000 1.023 405 V HN 0.690 nan 8.190 nan 0.000 0.435 406 G N 1.369 110.191 108.800 0.036 0.000 2.361 406 G HA2 0.331 4.291 3.960 -0.001 0.000 0.260 406 G HA3 0.331 4.291 3.960 -0.001 0.000 0.260 406 G C 0.893 175.824 174.900 0.051 0.000 1.261 406 G CA 0.357 45.489 45.100 0.055 0.000 0.897 406 G HN 0.771 nan 8.290 nan 0.000 0.499 407 T N 2.152 116.700 114.554 -0.010 0.000 2.622 407 T HA -0.189 4.160 4.350 -0.001 0.000 0.266 407 T C 2.444 177.171 174.700 0.046 0.000 1.047 407 T CA 1.306 63.389 62.100 -0.029 0.000 1.159 407 T CB -0.118 68.714 68.868 -0.060 0.000 0.863 407 T HN 0.525 nan 8.240 nan 0.000 0.422 408 R N 0.555 121.083 120.500 0.047 0.000 2.092 408 R HA -0.113 4.226 4.340 -0.001 0.000 0.231 408 R C 1.991 178.346 176.300 0.092 0.000 1.119 408 R CA 1.452 57.588 56.100 0.060 0.000 0.970 408 R CB -0.200 30.123 30.300 0.038 0.000 0.864 408 R HN 0.352 nan 8.270 nan 0.000 0.440 409 D N -0.200 120.274 120.400 0.124 0.000 2.104 409 D HA -0.266 4.373 4.640 -0.001 0.000 0.194 409 D C 1.523 177.956 176.300 0.221 0.000 0.994 409 D CA 0.987 55.083 54.000 0.159 0.000 0.830 409 D CB -0.533 40.404 40.800 0.230 0.000 0.959 409 D HN 0.403 nan 8.370 nan 0.000 0.452 410 W N 1.468 122.829 121.300 0.102 0.000 2.358 410 W HA -0.154 4.506 4.660 -0.000 0.000 0.303 410 W C 1.696 178.237 176.519 0.037 0.000 1.208 410 W CA 0.683 58.083 57.345 0.092 0.000 1.274 410 W CB -0.100 29.330 29.460 -0.050 0.000 1.138 410 W HN -0.107 nan 8.180 nan 0.000 0.515 411 I N 1.083 121.762 120.570 0.181 0.000 2.252 411 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 411 I C 2.070 178.193 176.117 0.011 0.000 1.102 411 I CA 1.570 62.931 61.300 0.103 0.000 1.385 411 I CB -1.506 36.570 38.000 0.127 0.000 1.064 411 I HN 0.037 nan 8.210 nan 0.000 0.414 412 E N 0.417 120.624 120.200 0.012 0.000 2.409 412 E HA 0.010 4.360 4.350 -0.001 0.000 0.198 412 E C 0.910 177.473 176.600 -0.061 0.000 1.024 412 E CA 0.594 56.986 56.400 -0.013 0.000 0.861 412 E CB -0.029 29.671 29.700 0.000 0.000 0.788 412 E HN 0.640 nan 8.360 nan 0.000 0.521 413 G N 2.434 111.161 108.800 -0.123 0.000 2.455 413 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.169 413 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.169 413 G C -0.366 174.423 174.900 -0.186 0.000 1.074 413 G CA -0.103 44.882 45.100 -0.193 0.000 0.796 413 G HN 0.149 nan 8.290 nan 0.000 0.489 414 E N 0.505 120.602 120.200 -0.173 0.000 2.349 414 E HA 0.681 5.031 4.350 -0.001 0.000 0.265 414 E C 0.301 176.782 176.600 -0.199 0.000 1.064 414 E CA 0.002 56.298 56.400 -0.174 0.000 0.886 414 E CB 0.674 30.279 29.700 -0.158 0.000 1.036 414 E HN 0.096 nan 8.360 nan 0.000 0.413 415 T N 4.422 118.848 114.554 -0.213 0.000 2.756 415 T HA 0.295 4.644 4.350 -0.001 0.000 0.290 415 T C -1.104 173.534 174.700 -0.103 0.000 0.985 415 T CA -0.270 61.772 62.100 -0.097 0.000 0.955 415 T CB -0.108 68.719 68.868 -0.069 0.000 0.930 415 T HN 0.270 nan 8.240 nan 0.000 0.451 416 Y N 2.548 122.927 120.300 0.132 0.000 2.341 416 Y HA 0.402 4.952 4.550 -0.000 0.000 0.340 416 Y C 0.685 176.731 175.900 0.243 0.000 0.997 416 Y CA -0.774 57.468 58.100 0.237 0.000 1.149 416 Y CB 0.983 39.651 38.460 0.348 0.000 1.171 416 Y HN 0.485 nan 8.280 nan 0.000 0.494 417 Q N 2.910 122.895 119.800 0.308 0.000 2.282 417 Q HA 0.471 4.811 4.340 -0.001 0.000 0.260 417 Q C -1.293 174.771 176.000 0.107 0.000 0.964 417 Q CA -0.698 55.208 55.803 0.172 0.000 0.880 417 Q CB 1.626 30.409 28.738 0.076 0.000 1.286 417 Q HN 0.872 nan 8.270 nan 0.000 0.445 418 c N 6.278 124.819 118.600 -0.097 0.000 2.250 418 c HA 0.471 5.041 4.570 -0.001 0.000 0.319 418 c C -0.247 173.676 174.090 -0.278 0.000 1.124 418 c CA -0.638 55.426 56.329 -0.442 0.000 1.527 418 c CB -0.088 42.017 42.510 -0.675 0.000 2.001 418 c HN 0.822 nan 8.230 nan 0.000 0.435 419 R N 5.042 125.408 120.500 -0.223 0.000 2.297 419 R HA 0.662 5.002 4.340 -0.001 0.000 0.308 419 R C -1.377 174.832 176.300 -0.152 0.000 1.029 419 R CA 0.013 56.029 56.100 -0.141 0.000 0.929 419 R CB 1.199 31.450 30.300 -0.081 0.000 1.046 419 R HN 0.586 nan 8.270 nan 0.000 0.461 420 V N 3.069 122.915 119.914 -0.112 0.000 2.715 420 V HA 0.576 4.696 4.120 -0.001 0.000 0.310 420 V C -0.181 175.888 176.094 -0.040 0.000 1.054 420 V CA -0.646 61.603 62.300 -0.084 0.000 0.928 420 V CB 2.169 33.940 31.823 -0.086 0.000 1.007 420 V HN 0.926 nan 8.190 nan 0.000 0.437 421 T N 2.640 117.189 114.554 -0.008 0.000 2.942 421 T HA 0.492 4.842 4.350 -0.001 0.000 0.327 421 T C -1.581 173.166 174.700 0.079 0.000 1.360 421 T CA -0.461 61.651 62.100 0.020 0.000 1.055 421 T CB 1.562 70.428 68.868 -0.003 0.000 1.261 421 T HN 0.853 nan 8.240 nan 0.000 0.485 422 H N 1.910 120.970 119.070 -0.017 0.000 2.974 422 H HA 0.317 4.872 4.556 -0.001 0.000 0.366 422 H C -2.267 173.070 175.328 0.016 0.000 1.155 422 H CA -1.786 54.263 56.048 0.002 0.000 1.186 422 H CB 2.593 32.358 29.762 0.006 0.000 1.799 422 H HN 0.278 nan 8.280 nan 0.000 0.541 423 P HA -0.182 nan 4.420 nan 0.000 0.217 423 P C 0.081 177.477 177.300 0.161 0.000 1.158 423 P CA 1.559 64.620 63.100 -0.066 0.000 0.887 423 P CB 0.062 31.661 31.700 -0.168 0.000 0.792 424 H N -0.320 118.899 119.070 0.249 0.000 2.792 424 H HA 0.441 4.997 4.556 -0.001 0.000 0.298 424 H C -0.784 174.626 175.328 0.137 0.000 1.042 424 H CA -0.778 55.368 56.048 0.165 0.000 1.300 424 H CB 0.178 30.021 29.762 0.134 0.000 1.431 424 H HN -0.173 nan 8.280 nan 0.000 0.496 425 L N 3.367 124.470 121.223 -0.199 0.000 2.940 425 L HA 0.435 4.774 4.340 -0.001 0.000 0.270 425 L C -2.044 174.720 176.870 -0.178 0.000 1.030 425 L CA -1.337 53.395 54.840 -0.180 0.000 0.928 425 L CB -0.039 41.990 42.059 -0.049 0.000 1.506 425 L HN 0.251 nan 8.230 nan 0.000 0.405 426 P HA 0.183 nan 4.420 nan 0.000 0.213 426 P C 0.220 177.480 177.300 -0.067 0.000 1.170 426 P CA 1.949 64.991 63.100 -0.097 0.000 0.893 426 P CB -0.046 31.609 31.700 -0.075 0.000 0.784 427 R N -0.849 119.618 120.500 -0.055 0.000 2.752 427 R HA 0.743 5.083 4.340 -0.001 0.000 0.271 427 R C -0.897 175.381 176.300 -0.037 0.000 1.026 427 R CA -0.219 55.856 56.100 -0.041 0.000 0.901 427 R CB 0.264 30.542 30.300 -0.037 0.000 1.243 427 R HN 0.320 nan 8.270 nan 0.000 0.463 428 A N 1.410 124.211 122.820 -0.031 0.000 2.409 428 A HA 0.630 4.950 4.320 -0.001 0.000 0.262 428 A C 0.104 177.662 177.584 -0.042 0.000 1.113 428 A CA -0.333 51.684 52.037 -0.032 0.000 0.790 428 A CB -0.192 18.791 19.000 -0.028 0.000 1.046 428 A HN 0.683 nan 8.150 nan 0.000 0.496 429 L N 2.583 123.774 121.223 -0.052 0.000 2.371 429 L HA 0.502 4.842 4.340 -0.001 0.000 0.272 429 L C 0.275 177.103 176.870 -0.071 0.000 1.124 429 L CA 0.023 54.824 54.840 -0.066 0.000 0.816 429 L CB 1.047 43.057 42.059 -0.082 0.000 1.129 429 L HN 0.861 nan 8.230 nan 0.000 0.448 430 M N 4.210 123.771 119.600 -0.065 0.000 2.090 430 M HA 0.413 4.892 4.480 -0.001 0.000 0.277 430 M C -1.478 174.790 176.300 -0.052 0.000 0.935 430 M CA -0.493 54.772 55.300 -0.059 0.000 0.966 430 M CB 1.049 33.625 32.600 -0.040 0.000 1.635 430 M HN 0.468 nan 8.290 nan 0.000 0.446 431 R N 2.562 123.026 120.500 -0.060 0.000 2.514 431 R HA 0.681 5.021 4.340 -0.001 0.000 0.301 431 R C -0.631 175.676 176.300 0.012 0.000 0.962 431 R CA -0.406 55.675 56.100 -0.032 0.000 0.882 431 R CB 1.909 32.179 30.300 -0.050 0.000 1.143 431 R HN 0.857 nan 8.270 nan 0.000 0.452 432 S N -0.125 115.604 115.700 0.049 0.000 2.677 432 S HA 0.732 5.202 4.470 -0.001 0.000 0.304 432 S C -0.414 174.272 174.600 0.144 0.000 1.108 432 S CA -0.616 57.644 58.200 0.100 0.000 0.944 432 S CB 2.597 65.837 63.200 0.067 0.000 1.127 432 S HN 0.508 nan 8.310 nan 0.000 0.511 433 T N -0.072 114.606 114.554 0.206 0.000 2.885 433 T HA 0.696 5.045 4.350 -0.001 0.000 0.322 433 T C -1.395 173.419 174.700 0.192 0.000 1.387 433 T CA -0.031 62.224 62.100 0.258 0.000 1.041 433 T CB 1.685 70.790 68.868 0.395 0.000 1.287 433 T HN 1.218 nan 8.240 nan 0.000 0.491 434 T N 1.613 116.186 114.554 0.032 0.000 2.770 434 T HA 0.389 4.739 4.350 -0.001 0.000 0.323 434 T C -1.602 172.816 174.700 -0.470 0.000 1.683 434 T CA -0.719 61.084 62.100 -0.495 0.000 1.024 434 T CB 1.368 70.065 68.868 -0.285 0.000 1.557 434 T HN 0.823 nan 8.240 nan 0.000 0.494 435 K N 2.306 122.200 120.400 -0.843 0.000 2.484 435 K HA 0.262 4.582 4.320 -0.001 0.000 0.280 435 K C 0.582 177.110 176.600 -0.121 0.000 1.013 435 K CA 0.183 56.273 56.287 -0.328 0.000 1.029 435 K CB 0.237 32.510 32.500 -0.378 0.000 0.902 435 K HN 0.737 nan 8.250 nan 0.000 0.481 436 T N 0.460 115.023 114.554 0.015 0.000 2.898 436 T HA 0.059 4.409 4.350 -0.001 0.000 0.301 436 T C 0.851 175.562 174.700 0.018 0.000 1.049 436 T CA -0.312 61.807 62.100 0.031 0.000 1.095 436 T CB 1.225 70.140 68.868 0.078 0.000 0.976 436 T HN 0.552 nan 8.240 nan 0.000 0.539 437 S N 0.087 115.797 115.700 0.017 0.000 2.601 437 S HA 0.445 4.915 4.470 -0.001 0.000 0.244 437 S C 0.890 175.511 174.600 0.034 0.000 1.001 437 S CA -0.472 57.738 58.200 0.017 0.000 0.984 437 S CB -0.198 63.003 63.200 0.000 0.000 0.842 437 S HN 1.101 nan 8.310 nan 0.000 0.474 438 G N 1.858 110.689 108.800 0.052 0.000 2.531 438 G HA2 0.623 4.583 3.960 -0.001 0.000 0.281 438 G HA3 0.623 4.583 3.960 -0.001 0.000 0.281 438 G C -2.747 172.197 174.900 0.073 0.000 1.382 438 G CA -1.735 43.402 45.100 0.061 0.000 1.045 438 G HN 0.332 nan 8.290 nan 0.000 0.533 439 P HA 0.313 nan 4.420 nan 0.000 0.269 439 P C -0.430 176.938 177.300 0.114 0.000 1.209 439 P CA 0.041 63.190 63.100 0.082 0.000 0.776 439 P CB 0.685 32.429 31.700 0.074 0.000 0.876 440 R N 0.977 121.543 120.500 0.111 0.000 2.686 440 R HA 0.824 5.164 4.340 -0.001 0.000 0.283 440 R C -1.414 174.963 176.300 0.128 0.000 0.978 440 R CA -0.864 55.325 56.100 0.149 0.000 0.897 440 R CB 2.470 32.851 30.300 0.135 0.000 1.192 440 R HN 0.575 nan 8.270 nan 0.000 0.457 441 A N 1.438 124.352 122.820 0.157 0.000 2.517 441 A HA 0.681 5.001 4.320 -0.001 0.000 0.297 441 A C -1.110 176.506 177.584 0.054 0.000 1.050 441 A CA -0.592 51.499 52.037 0.091 0.000 0.694 441 A CB 1.664 20.705 19.000 0.069 0.000 1.277 441 A HN 0.762 nan 8.150 nan 0.000 0.400 442 A N 3.370 126.199 122.820 0.016 0.000 2.407 442 A HA 0.717 5.037 4.320 -0.001 0.000 0.248 442 A C -2.243 175.294 177.584 -0.078 0.000 1.082 442 A CA -1.164 50.845 52.037 -0.047 0.000 0.785 442 A CB -0.373 18.610 19.000 -0.029 0.000 1.020 442 A HN 0.584 nan 8.150 nan 0.000 0.489 443 P HA 0.257 nan 4.420 nan 0.000 0.275 443 P C -0.893 176.354 177.300 -0.089 0.000 1.228 443 P CA -0.117 62.943 63.100 -0.067 0.000 0.786 443 P CB 0.740 32.308 31.700 -0.221 0.000 0.927 444 E N 0.683 120.842 120.200 -0.068 0.000 2.175 444 E HA 0.446 4.795 4.350 -0.001 0.000 0.278 444 E C -0.680 175.694 176.600 -0.376 0.000 0.969 444 E CA -1.011 55.251 56.400 -0.230 0.000 0.796 444 E CB 1.503 31.109 29.700 -0.156 0.000 1.104 444 E HN 0.138 nan 8.360 nan 0.000 0.395 445 V N 3.589 123.162 119.914 -0.568 0.000 2.555 445 V HA 0.415 4.535 4.120 -0.001 0.000 0.302 445 V C -1.121 174.526 176.094 -0.744 0.000 1.038 445 V CA -0.774 61.227 62.300 -0.498 0.000 0.887 445 V CB 0.712 32.346 31.823 -0.316 0.000 0.991 445 V HN 0.601 nan 8.190 nan 0.000 0.434 446 Y N 1.829 122.051 120.300 -0.129 0.000 2.457 446 Y HA 0.771 5.321 4.550 -0.001 0.000 0.343 446 Y C 0.114 175.765 175.900 -0.415 0.000 0.994 446 Y CA -0.778 57.154 58.100 -0.279 0.000 1.031 446 Y CB 2.312 40.652 38.460 -0.201 0.000 1.246 446 Y HN 0.715 nan 8.280 nan 0.000 0.449 447 A N 3.624 126.180 122.820 -0.440 0.000 2.343 447 A HA 0.896 5.215 4.320 -0.001 0.000 0.316 447 A C -1.648 175.672 177.584 -0.440 0.000 1.104 447 A CA -0.545 51.327 52.037 -0.276 0.000 0.768 447 A CB 0.517 19.479 19.000 -0.064 0.000 1.213 447 A HN 0.626 nan 8.150 nan 0.000 0.456 448 F N 0.709 120.778 119.950 0.199 0.000 2.593 448 F HA 0.775 5.301 4.527 -0.001 0.000 0.320 448 F C 0.452 176.306 175.800 0.090 0.000 1.060 448 F CA -0.600 57.478 58.000 0.129 0.000 0.940 448 F CB 2.625 41.695 39.000 0.117 0.000 1.268 448 F HN 0.711 nan 8.300 nan 0.000 0.475 449 A N 0.849 123.810 122.820 0.235 0.000 2.375 449 A HA 0.623 4.943 4.320 -0.001 0.000 0.295 449 A C -0.475 177.129 177.584 0.034 0.000 1.066 449 A CA -0.799 51.280 52.037 0.070 0.000 0.722 449 A CB 0.527 19.520 19.000 -0.011 0.000 1.206 449 A HN 0.764 nan 8.150 nan 0.000 0.435 450 T N 2.036 116.588 114.554 -0.003 0.000 2.932 450 T HA 0.477 4.827 4.350 -0.001 0.000 0.312 450 T C -1.782 172.902 174.700 -0.026 0.000 1.071 450 T CA -0.812 61.281 62.100 -0.013 0.000 1.128 450 T CB 0.150 69.003 68.868 -0.026 0.000 0.984 450 T HN 0.506 nan 8.240 nan 0.000 0.549 451 P HA 0.198 nan 4.420 nan 0.000 0.277 451 P C -0.250 177.070 177.300 0.034 0.000 1.276 451 P CA -0.628 62.472 63.100 -0.000 0.000 0.788 451 P CB 0.457 32.167 31.700 0.017 0.000 1.114 452 E N -0.170 120.050 120.200 0.033 0.000 2.351 452 E HA 0.040 4.390 4.350 -0.001 0.000 0.266 452 E C -1.123 175.561 176.600 0.138 0.000 1.031 452 E CA -0.380 56.066 56.400 0.077 0.000 0.911 452 E CB 0.182 29.909 29.700 0.044 0.000 0.986 452 E HN 0.315 nan 8.360 nan 0.000 0.446 453 W N 7.115 128.410 121.300 -0.009 0.000 2.417 453 W HA 0.357 5.016 4.660 -0.001 0.000 0.317 453 W C -2.230 174.289 176.519 -0.000 0.000 1.121 453 W CA -2.676 54.664 57.345 -0.009 0.000 1.208 453 W CB 0.900 30.353 29.460 -0.012 0.000 1.253 453 W HN 0.466 nan 8.180 nan 0.000 0.533 454 P HA 0.114 nan 4.420 nan 0.000 0.253 454 P C 0.368 177.175 177.300 -0.822 0.000 1.170 454 P CA 1.871 64.546 63.100 -0.708 0.000 0.806 454 P CB -0.006 31.233 31.700 -0.769 0.000 0.775 455 G N 2.384 111.016 108.800 -0.279 0.000 2.141 455 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.195 455 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.195 455 G C 0.103 175.127 174.900 0.207 0.000 1.012 455 G CA 0.043 45.105 45.100 -0.065 0.000 0.696 455 G HN 0.862 nan 8.290 nan 0.000 0.508 456 S N -1.030 114.807 115.700 0.229 0.000 2.645 456 S HA 0.350 4.819 4.470 -0.001 0.000 0.168 456 S C 1.146 175.865 174.600 0.198 0.000 0.988 456 S CA 0.395 58.745 58.200 0.250 0.000 1.132 456 S CB -0.116 63.292 63.200 0.348 0.000 1.691 456 S HN 0.936 nan 8.310 nan 0.000 0.457 457 R N 0.414 121.003 120.500 0.147 0.000 2.148 457 R HA 0.121 4.460 4.340 -0.001 0.000 0.223 457 R C 0.192 176.631 176.300 0.231 0.000 1.088 457 R CA 1.255 57.450 56.100 0.158 0.000 0.985 457 R CB -0.526 29.839 30.300 0.109 0.000 0.880 457 R HN 0.272 nan 8.270 nan 0.000 0.451 458 D N 0.583 121.086 120.400 0.172 0.000 2.340 458 D HA 0.053 4.693 4.640 -0.001 0.000 0.220 458 D C -0.248 176.153 176.300 0.168 0.000 1.039 458 D CA 0.711 54.788 54.000 0.127 0.000 0.866 458 D CB 0.370 41.179 40.800 0.016 0.000 0.913 458 D HN 0.215 nan 8.370 nan 0.000 0.523 459 K N 0.650 121.194 120.400 0.240 0.000 2.397 459 K HA 0.396 4.715 4.320 -0.001 0.000 0.253 459 K C -0.771 175.957 176.600 0.212 0.000 0.932 459 K CA -0.697 55.708 56.287 0.196 0.000 0.795 459 K CB 1.825 34.385 32.500 0.100 0.000 1.159 459 K HN -0.297 nan 8.250 nan 0.000 0.424 460 R N 1.590 122.198 120.500 0.180 0.000 2.771 460 R HA 0.393 4.732 4.340 -0.001 0.000 0.274 460 R C -1.141 175.124 176.300 -0.058 0.000 0.987 460 R CA -0.856 55.265 56.100 0.035 0.000 0.908 460 R CB 2.273 32.531 30.300 -0.070 0.000 1.213 460 R HN 0.634 nan 8.270 nan 0.000 0.468 461 T N 3.030 117.529 114.554 -0.092 0.000 2.770 461 T HA 0.483 4.833 4.350 -0.001 0.000 0.283 461 T C 0.241 174.865 174.700 -0.127 0.000 0.988 461 T CA -0.565 61.461 62.100 -0.123 0.000 0.957 461 T CB 0.855 69.663 68.868 -0.101 0.000 0.930 461 T HN 0.184 nan 8.240 nan 0.000 0.443 462 L N 2.633 123.732 121.223 -0.206 0.000 2.325 462 L HA 0.810 5.150 4.340 -0.001 0.000 0.279 462 L C 0.285 177.162 176.870 0.011 0.000 1.054 462 L CA -0.955 53.798 54.840 -0.145 0.000 0.804 462 L CB 1.173 43.004 42.059 -0.380 0.000 1.200 462 L HN 0.662 nan 8.230 nan 0.000 0.436 463 A N 2.145 125.113 122.820 0.247 0.000 2.414 463 A HA 0.638 4.957 4.320 -0.001 0.000 0.306 463 A C -1.282 176.645 177.584 0.572 0.000 1.054 463 A CA -0.434 51.840 52.037 0.396 0.000 0.724 463 A CB 1.812 21.005 19.000 0.321 0.000 1.267 463 A HN 0.756 nan 8.150 nan 0.000 0.418 464 c N 2.728 121.680 118.600 0.586 0.000 2.498 464 c HA 0.758 5.328 4.570 -0.001 0.000 0.316 464 c C -1.178 173.151 174.090 0.398 0.000 1.209 464 c CA -0.540 56.032 56.329 0.405 0.000 1.518 464 c CB 0.704 43.320 42.510 0.177 0.000 2.147 464 c HN 0.951 nan 8.230 nan 0.000 0.483 465 L N 7.380 128.793 121.223 0.316 0.000 2.318 465 L HA 0.709 5.048 4.340 -0.001 0.000 0.277 465 L C -0.892 176.042 176.870 0.107 0.000 1.008 465 L CA 0.042 54.976 54.840 0.157 0.000 0.846 465 L CB 0.667 42.910 42.059 0.307 0.000 1.220 465 L HN 0.580 nan 8.230 nan 0.000 0.423 466 I N 5.226 125.831 120.570 0.059 0.000 2.359 466 I HA 0.587 4.756 4.170 -0.001 0.000 0.294 466 I C -0.089 176.210 176.117 0.303 0.000 0.987 466 I CA 0.086 61.444 61.300 0.097 0.000 1.225 466 I CB 1.597 39.604 38.000 0.011 0.000 1.366 466 I HN 0.745 nan 8.210 nan 0.000 0.466 467 Q N 4.012 123.996 119.800 0.307 0.000 2.534 467 Q HA 0.539 4.879 4.340 -0.001 0.000 0.290 467 Q C -0.657 175.460 176.000 0.195 0.000 0.991 467 Q CA -0.982 54.986 55.803 0.275 0.000 0.783 467 Q CB 1.452 30.292 28.738 0.170 0.000 1.470 467 Q HN 0.427 nan 8.270 nan 0.000 0.406 468 N N -0.635 118.082 118.700 0.029 0.000 2.747 468 N HA -0.155 4.585 4.740 -0.001 0.000 0.249 468 N C -1.296 174.218 175.510 0.007 0.000 1.107 468 N CA 1.443 54.485 53.050 -0.013 0.000 0.707 468 N CB -1.604 36.902 38.487 0.031 0.000 1.054 468 N HN 0.618 nan 8.380 nan 0.000 0.555 469 F N -0.182 119.772 119.950 0.007 0.000 2.470 469 F HA 0.842 5.368 4.527 -0.001 0.000 0.329 469 F C 0.457 176.331 175.800 0.122 0.000 1.072 469 F CA -1.327 56.609 58.000 -0.108 0.000 0.989 469 F CB 1.286 40.025 39.000 -0.435 0.000 1.193 469 F HN 0.016 nan 8.300 nan 0.000 0.481 470 M N 0.580 120.397 119.600 0.362 0.000 2.426 470 M HA 0.586 5.065 4.480 -0.001 0.000 0.289 470 M C -3.332 173.261 176.300 0.489 0.000 1.168 470 M CA -1.835 53.737 55.300 0.454 0.000 0.933 470 M CB 2.279 35.062 32.600 0.305 0.000 1.750 470 M HN 0.268 nan 8.290 nan 0.000 0.494 471 P HA 0.099 nan 4.420 nan 0.000 0.275 471 P C 0.256 177.774 177.300 0.363 0.000 1.270 471 P CA -0.090 63.191 63.100 0.302 0.000 0.791 471 P CB 0.297 32.097 31.700 0.167 0.000 1.089 472 E N -0.549 119.644 120.200 -0.010 0.000 2.347 472 E HA -0.113 4.236 4.350 -0.001 0.000 0.196 472 E C -0.543 176.130 176.600 0.122 0.000 1.008 472 E CA 0.858 57.120 56.400 -0.229 0.000 0.852 472 E CB -1.013 28.105 29.700 -0.971 0.000 0.783 472 E HN 0.315 nan 8.360 nan 0.000 0.505 473 D N 1.581 122.027 120.400 0.076 0.000 2.472 473 D HA 0.296 4.936 4.640 -0.001 0.000 0.248 473 D C -0.162 176.156 176.300 0.030 0.000 1.174 473 D CA 0.529 54.545 54.000 0.028 0.000 0.883 473 D CB 0.607 41.407 40.800 -0.001 0.000 1.149 473 D HN 0.243 nan 8.370 nan 0.000 0.488 474 I N 0.504 121.073 120.570 -0.002 0.000 2.908 474 I HA 0.295 4.464 4.170 -0.001 0.000 0.300 474 I C -1.327 174.765 176.117 -0.042 0.000 1.385 474 I CA -0.336 60.921 61.300 -0.072 0.000 1.004 474 I CB 1.649 39.451 38.000 -0.329 0.000 1.309 474 I HN 0.194 nan 8.210 nan 0.000 0.449 475 S N 4.078 119.756 115.700 -0.036 0.000 2.548 475 S HA 0.741 5.211 4.470 -0.001 0.000 0.286 475 S C -1.311 173.248 174.600 -0.070 0.000 1.098 475 S CA -0.583 57.608 58.200 -0.014 0.000 0.930 475 S CB 2.319 65.557 63.200 0.064 0.000 1.070 475 S HN 0.363 nan 8.310 nan 0.000 0.480 476 V N 2.751 122.616 119.914 -0.081 0.000 2.487 476 V HA 0.524 4.644 4.120 -0.001 0.000 0.298 476 V C -0.761 175.164 176.094 -0.281 0.000 1.028 476 V CA -0.684 61.502 62.300 -0.189 0.000 0.860 476 V CB 1.718 33.442 31.823 -0.165 0.000 0.991 476 V HN 0.805 nan 8.190 nan 0.000 0.427 477 Q N 2.331 121.919 119.800 -0.353 0.000 2.359 477 Q HA 0.643 4.982 4.340 -0.001 0.000 0.275 477 Q C -1.594 174.150 176.000 -0.425 0.000 1.082 477 Q CA -0.258 55.355 55.803 -0.316 0.000 0.849 477 Q CB 2.623 31.259 28.738 -0.169 0.000 1.377 477 Q HN 0.700 nan 8.270 nan 0.000 0.452 478 W N 1.492 122.689 121.300 -0.172 0.000 2.683 478 W HA 0.613 5.273 4.660 -0.001 0.000 0.329 478 W C -1.256 175.285 176.519 0.037 0.000 1.037 478 W CA -0.399 56.915 57.345 -0.052 0.000 1.232 478 W CB 1.147 30.581 29.460 -0.044 0.000 1.390 478 W HN 0.293 nan 8.180 nan 0.000 0.465 479 L N 3.994 125.399 121.223 0.303 0.000 2.346 479 L HA 0.546 4.886 4.340 -0.001 0.000 0.276 479 L C -0.356 176.670 176.870 0.258 0.000 1.006 479 L CA -1.048 53.919 54.840 0.212 0.000 0.817 479 L CB 1.964 44.082 42.059 0.098 0.000 1.272 479 L HN 0.433 nan 8.230 nan 0.000 0.421 480 H N 4.394 123.500 119.070 0.060 0.000 2.877 480 H HA 0.195 4.750 4.556 -0.001 0.000 0.347 480 H C -0.574 174.715 175.328 -0.064 0.000 1.042 480 H CA -0.440 55.564 56.048 -0.073 0.000 1.276 480 H CB 1.570 31.290 29.762 -0.070 0.000 1.681 480 H HN 0.744 nan 8.280 nan 0.000 0.521 481 N N 3.585 121.988 118.700 -0.494 0.000 2.735 481 N HA -0.210 4.530 4.740 -0.001 0.000 0.248 481 N C -0.121 175.314 175.510 -0.125 0.000 1.083 481 N CA 1.496 54.362 53.050 -0.305 0.000 0.703 481 N CB -1.171 37.159 38.487 -0.261 0.000 1.005 481 N HN 0.858 nan 8.380 nan 0.000 0.550 482 E N -3.448 116.700 120.200 -0.086 0.000 3.286 482 E HA -0.179 4.170 4.350 -0.001 0.000 0.292 482 E C -0.875 175.728 176.600 0.005 0.000 0.928 482 E CA 1.189 57.571 56.400 -0.030 0.000 0.982 482 E CB -1.180 28.499 29.700 -0.034 0.000 1.500 482 E HN 0.393 nan 8.360 nan 0.000 0.441 483 V N 1.055 120.984 119.914 0.025 0.000 2.483 483 V HA 0.217 4.336 4.120 -0.001 0.000 0.297 483 V C 0.303 176.454 176.094 0.094 0.000 1.027 483 V CA -0.693 61.639 62.300 0.054 0.000 0.855 483 V CB 1.821 33.673 31.823 0.049 0.000 0.995 483 V HN 0.222 nan 8.190 nan 0.000 0.424 484 Q N 3.921 123.777 119.800 0.094 0.000 2.330 484 Q HA 0.305 4.645 4.340 -0.001 0.000 0.279 484 Q C -0.891 175.182 176.000 0.122 0.000 1.024 484 Q CA 0.037 55.906 55.803 0.109 0.000 0.900 484 Q CB 0.677 29.474 28.738 0.099 0.000 1.221 484 Q HN 0.634 nan 8.270 nan 0.000 0.396 485 L N 5.177 126.493 121.223 0.154 0.000 2.399 485 L HA 0.464 4.804 4.340 -0.001 0.000 0.265 485 L C -1.896 175.054 176.870 0.134 0.000 1.089 485 L CA -2.378 52.553 54.840 0.152 0.000 0.802 485 L CB 0.595 42.768 42.059 0.190 0.000 1.180 485 L HN 0.649 nan 8.230 nan 0.000 0.454 486 P HA 0.015 nan 4.420 nan 0.000 0.268 486 P C -0.217 177.152 177.300 0.114 0.000 1.208 486 P CA -0.184 62.965 63.100 0.081 0.000 0.777 486 P CB 0.565 32.296 31.700 0.050 0.000 0.875 487 D N 1.485 121.922 120.400 0.061 0.000 2.117 487 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 487 D C 1.843 178.062 176.300 -0.135 0.000 0.987 487 D CA 1.640 55.646 54.000 0.011 0.000 0.829 487 D CB -0.533 40.236 40.800 -0.052 0.000 0.961 487 D HN 0.377 nan 8.370 nan 0.000 0.460 488 A N 0.868 123.643 122.820 -0.075 0.000 2.131 488 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 488 A C 2.040 179.580 177.584 -0.073 0.000 1.158 488 A CA 0.881 52.865 52.037 -0.089 0.000 0.665 488 A CB -0.327 18.645 19.000 -0.048 0.000 0.795 488 A HN 0.043 nan 8.150 nan 0.000 0.460 489 R N -0.371 120.121 120.500 -0.013 0.000 2.276 489 R HA -0.004 4.336 4.340 -0.001 0.000 0.203 489 R C 0.204 176.520 176.300 0.026 0.000 1.017 489 R CA 0.764 56.870 56.100 0.010 0.000 1.010 489 R CB -0.154 30.171 30.300 0.042 0.000 0.900 489 R HN 0.938 nan 8.270 nan 0.000 0.469 490 H N -3.153 115.909 119.070 -0.013 0.000 2.946 490 H HA 0.432 4.988 4.556 -0.001 0.000 0.365 490 H C -1.499 173.861 175.328 0.053 0.000 1.197 490 H CA -0.594 55.458 56.048 0.007 0.000 1.131 490 H CB 1.935 31.764 29.762 0.111 0.000 1.849 490 H HN -0.208 nan 8.280 nan 0.000 0.555 491 S N 0.808 116.568 115.700 0.101 0.000 2.557 491 S HA 0.476 4.945 4.470 -0.001 0.000 0.291 491 S C -1.167 173.560 174.600 0.212 0.000 1.116 491 S CA -0.419 57.811 58.200 0.049 0.000 0.992 491 S CB 1.307 64.520 63.200 0.021 0.000 1.028 491 S HN 0.720 nan 8.310 nan 0.000 0.484 492 T N 3.374 118.039 114.554 0.185 0.000 2.856 492 T HA 0.554 4.904 4.350 -0.001 0.000 0.283 492 T C 0.223 175.016 174.700 0.154 0.000 1.008 492 T CA -0.631 61.605 62.100 0.226 0.000 0.997 492 T CB 1.493 70.500 68.868 0.232 0.000 0.992 492 T HN 0.804 nan 8.240 nan 0.000 0.454 493 T N 0.954 115.619 114.554 0.185 0.000 2.828 493 T HA 0.376 4.725 4.350 -0.001 0.000 0.290 493 T C 0.255 175.008 174.700 0.089 0.000 1.019 493 T CA -0.810 61.377 62.100 0.145 0.000 1.031 493 T CB 0.557 69.555 68.868 0.217 0.000 1.001 493 T HN 0.435 nan 8.240 nan 0.000 0.531 494 Q N 1.451 121.281 119.800 0.050 0.000 2.352 494 Q HA 0.318 4.658 4.340 -0.001 0.000 0.260 494 Q C -2.499 173.486 176.000 -0.023 0.000 0.976 494 Q CA -1.610 54.203 55.803 0.015 0.000 0.881 494 Q CB 0.144 28.886 28.738 0.008 0.000 1.235 494 Q HN 0.437 nan 8.270 nan 0.000 0.419 495 P HA 0.063 nan 4.420 nan 0.000 0.264 495 P C -1.139 176.161 177.300 -0.001 0.000 1.193 495 P CA 0.429 63.510 63.100 -0.031 0.000 0.763 495 P CB 0.619 32.256 31.700 -0.105 0.000 0.810 496 R N 2.312 122.705 120.500 -0.178 0.000 2.686 496 R HA 0.333 4.673 4.340 -0.001 0.000 0.286 496 R C -0.179 176.038 176.300 -0.138 0.000 0.969 496 R CA -1.006 54.979 56.100 -0.192 0.000 0.898 496 R CB 1.994 31.996 30.300 -0.498 0.000 1.183 496 R HN 0.364 nan 8.270 nan 0.000 0.456 497 K N 1.677 121.997 120.400 -0.134 0.000 2.412 497 K HA 0.032 4.352 4.320 -0.001 0.000 0.281 497 K C 0.514 177.084 176.600 -0.049 0.000 1.027 497 K CA 0.220 56.285 56.287 -0.369 0.000 0.989 497 K CB 0.566 32.885 32.500 -0.303 0.000 0.935 497 K HN 0.603 nan 8.250 nan 0.000 0.475 498 T N -0.276 114.225 114.554 -0.087 0.000 2.788 498 T HA 0.175 4.524 4.350 -0.001 0.000 0.280 498 T C 1.040 175.706 174.700 -0.056 0.000 0.984 498 T CA -0.779 61.331 62.100 0.016 0.000 0.972 498 T CB 0.892 69.748 68.868 -0.020 0.000 1.039 498 T HN 0.341 nan 8.240 nan 0.000 0.530 499 K N 0.691 121.066 120.400 -0.042 0.000 2.167 499 K HA 0.124 4.444 4.320 -0.001 0.000 0.203 499 K C 2.139 178.708 176.600 -0.051 0.000 1.052 499 K CA 1.233 57.495 56.287 -0.042 0.000 0.956 499 K CB -1.052 31.428 32.500 -0.034 0.000 0.735 499 K HN 0.776 nan 8.250 nan 0.000 0.451 500 G N 1.093 109.860 108.800 -0.055 0.000 2.654 500 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.215 500 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.215 500 G C 0.255 175.115 174.900 -0.066 0.000 1.310 500 G CA 0.779 45.849 45.100 -0.050 0.000 0.866 500 G HN 0.413 nan 8.290 nan 0.000 0.558 501 S N -2.420 113.231 115.700 -0.081 0.000 2.537 501 S HA 0.630 5.100 4.470 -0.001 0.000 0.271 501 S C -0.184 174.332 174.600 -0.141 0.000 1.148 501 S CA 0.572 58.709 58.200 -0.104 0.000 0.868 501 S CB 1.509 64.676 63.200 -0.055 0.000 1.115 501 S HN 2.278 nan 8.310 nan 0.000 0.461 502 G N 0.956 109.627 108.800 -0.215 0.000 2.627 502 G HA2 0.138 4.098 3.960 -0.001 0.000 0.214 502 G HA3 0.138 4.098 3.960 -0.001 0.000 0.214 502 G C -1.136 173.441 174.900 -0.538 0.000 1.331 502 G CA -0.320 44.637 45.100 -0.238 0.000 0.891 502 G HN 1.191 nan 8.290 nan 0.000 0.539 503 F N -0.317 119.303 119.950 -0.551 0.000 2.631 503 F HA 0.859 5.386 4.527 -0.001 0.000 0.328 503 F C 0.370 175.765 175.800 -0.674 0.000 1.067 503 F CA -0.260 57.358 58.000 -0.635 0.000 0.969 503 F CB 2.134 40.662 39.000 -0.787 0.000 1.332 503 F HN 0.731 nan 8.300 nan 0.000 0.490 504 F N 0.279 120.118 119.950 -0.186 0.000 2.599 504 F HA 0.885 5.411 4.527 -0.001 0.000 0.311 504 F C -1.546 174.342 175.800 0.146 0.000 1.076 504 F CA -1.479 56.505 58.000 -0.027 0.000 0.937 504 F CB 1.136 40.077 39.000 -0.098 0.000 1.282 504 F HN 0.403 nan 8.300 nan 0.000 0.460 505 V N -0.465 119.607 119.914 0.262 0.000 3.078 505 V HA 0.687 4.806 4.120 -0.001 0.000 0.311 505 V C -1.612 174.555 176.094 0.122 0.000 1.138 505 V CA -1.242 61.150 62.300 0.154 0.000 1.007 505 V CB 1.978 33.921 31.823 0.201 0.000 1.045 505 V HN 0.881 nan 8.190 nan 0.000 0.432 506 F N 0.992 121.120 119.950 0.296 0.000 2.495 506 F HA 0.756 5.283 4.527 -0.001 0.000 0.327 506 F C 0.539 176.486 175.800 0.245 0.000 1.103 506 F CA -0.236 57.936 58.000 0.286 0.000 0.949 506 F CB 2.284 41.447 39.000 0.272 0.000 1.142 506 F HN 0.701 nan 8.300 nan 0.000 0.457 507 S N 3.191 119.173 115.700 0.469 0.000 2.482 507 S HA 0.581 5.050 4.470 -0.001 0.000 0.303 507 S C -0.899 174.000 174.600 0.498 0.000 1.091 507 S CA -0.696 57.782 58.200 0.463 0.000 1.057 507 S CB 1.000 64.460 63.200 0.433 0.000 1.031 507 S HN 0.719 nan 8.310 nan 0.000 0.485 508 R N 3.799 124.526 120.500 0.378 0.000 2.360 508 R HA 0.643 4.983 4.340 -0.001 0.000 0.318 508 R C -1.716 174.599 176.300 0.024 0.000 0.950 508 R CA -0.629 55.583 56.100 0.186 0.000 0.837 508 R CB 0.909 31.273 30.300 0.107 0.000 1.165 508 R HN 0.581 nan 8.270 nan 0.000 0.458 509 L N 3.002 124.067 121.223 -0.262 0.000 2.354 509 L HA 0.532 4.872 4.340 -0.001 0.000 0.269 509 L C -1.407 175.220 176.870 -0.405 0.000 1.005 509 L CA -0.385 54.129 54.840 -0.543 0.000 0.819 509 L CB 2.217 43.423 42.059 -1.422 0.000 1.311 509 L HN 0.586 nan 8.230 nan 0.000 0.423 510 E N 3.707 123.725 120.200 -0.304 0.000 2.165 510 E HA 0.571 4.920 4.350 -0.001 0.000 0.266 510 E C -1.004 175.472 176.600 -0.206 0.000 0.889 510 E CA -0.561 55.712 56.400 -0.211 0.000 0.756 510 E CB 1.869 31.491 29.700 -0.130 0.000 1.131 510 E HN 0.454 nan 8.360 nan 0.000 0.411 511 V N -0.154 119.645 119.914 -0.192 0.000 2.815 511 V HA 0.856 4.976 4.120 -0.001 0.000 0.314 511 V C 0.071 176.197 176.094 0.053 0.000 1.064 511 V CA -0.888 61.334 62.300 -0.130 0.000 0.952 511 V CB 1.739 33.347 31.823 -0.358 0.000 1.020 511 V HN 0.707 nan 8.190 nan 0.000 0.439 512 T N 0.124 114.660 114.554 -0.029 0.000 2.945 512 T HA 0.488 4.838 4.350 -0.001 0.000 0.286 512 T C 0.820 175.111 174.700 -0.683 0.000 1.025 512 T CA -0.392 61.599 62.100 -0.180 0.000 1.039 512 T CB 2.036 70.808 68.868 -0.160 0.000 1.068 512 T HN 0.824 nan 8.240 nan 0.000 0.497 513 R N 0.587 120.470 120.500 -1.027 0.000 2.091 513 R HA -0.118 4.222 4.340 -0.001 0.000 0.238 513 R C 2.520 178.149 176.300 -1.118 0.000 1.136 513 R CA 1.679 56.720 56.100 -1.766 0.000 0.959 513 R CB -1.000 28.834 30.300 -0.777 0.000 0.856 513 R HN 0.848 nan 8.270 nan 0.000 0.437 514 A N 0.743 123.233 122.820 -0.550 0.000 1.986 514 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 514 A C 1.868 179.313 177.584 -0.231 0.000 1.171 514 A CA 1.835 53.688 52.037 -0.307 0.000 0.640 514 A CB -0.408 18.484 19.000 -0.181 0.000 0.811 514 A HN 0.536 nan 8.150 nan 0.000 0.451 515 E N -1.284 118.781 120.200 -0.225 0.000 2.028 515 E HA -0.172 4.178 4.350 -0.001 0.000 0.190 515 E C 1.879 178.593 176.600 0.191 0.000 0.984 515 E CA 1.403 57.796 56.400 -0.011 0.000 0.800 515 E CB -0.320 29.382 29.700 0.004 0.000 0.758 515 E HN 1.028 nan 8.360 nan 0.000 0.448 516 W N 1.610 123.068 121.300 0.264 0.000 2.518 516 W HA 0.084 4.744 4.660 -0.001 0.000 0.273 516 W C 1.330 177.960 176.519 0.185 0.000 1.247 516 W CA 0.380 57.919 57.345 0.324 0.000 1.288 516 W CB -0.325 29.343 29.460 0.348 0.000 1.107 516 W HN -0.078 nan 8.180 nan 0.000 0.586 517 E N 0.420 120.631 120.200 0.019 0.000 2.150 517 E HA -0.232 4.118 4.350 -0.001 0.000 0.193 517 E C 2.250 178.900 176.600 0.084 0.000 0.985 517 E CA 1.170 57.618 56.400 0.080 0.000 0.814 517 E CB -0.263 29.385 29.700 -0.088 0.000 0.752 517 E HN 0.318 nan 8.360 nan 0.000 0.466 518 Q N 1.233 121.074 119.800 0.069 0.000 2.016 518 Q HA -0.078 4.262 4.340 -0.001 0.000 0.200 518 Q C 0.486 176.532 176.000 0.076 0.000 0.978 518 Q CA 1.216 57.061 55.803 0.070 0.000 0.833 518 Q CB 0.335 29.124 28.738 0.085 0.000 0.895 518 Q HN -0.052 nan 8.270 nan 0.000 0.427 519 K N 0.725 121.204 120.400 0.132 0.000 2.616 519 K HA 0.070 4.389 4.320 -0.001 0.000 0.255 519 K C -1.870 174.816 176.600 0.145 0.000 0.995 519 K CA -0.265 56.050 56.287 0.047 0.000 0.860 519 K CB 1.153 33.544 32.500 -0.182 0.000 1.264 519 K HN -0.193 nan 8.250 nan 0.000 0.451 520 D N 4.155 124.665 120.400 0.184 0.000 2.631 520 D HA 0.113 4.752 4.640 -0.001 0.000 0.227 520 D C -1.192 175.222 176.300 0.190 0.000 1.146 520 D CA 0.390 54.570 54.000 0.300 0.000 1.009 520 D CB 0.229 41.193 40.800 0.273 0.000 1.057 520 D HN 0.569 nan 8.370 nan 0.000 0.509 521 E N 1.868 122.085 120.200 0.028 0.000 2.406 521 E HA 0.236 4.586 4.350 -0.001 0.000 0.297 521 E C -1.693 174.815 176.600 -0.153 0.000 0.917 521 E CA -0.594 55.830 56.400 0.040 0.000 0.795 521 E CB 0.612 30.295 29.700 -0.028 0.000 1.285 521 E HN -0.014 nan 8.360 nan 0.000 0.400 522 F N 4.001 124.096 119.950 0.241 0.000 2.539 522 F HA 0.490 5.017 4.527 -0.001 0.000 0.318 522 F C -0.457 175.520 175.800 0.296 0.000 1.135 522 F CA -0.773 57.425 58.000 0.329 0.000 0.915 522 F CB 1.216 40.423 39.000 0.345 0.000 1.176 522 F HN 0.324 nan 8.300 nan 0.000 0.440 523 I N 3.026 123.812 120.570 0.361 0.000 2.336 523 I HA 0.250 4.420 4.170 -0.001 0.000 0.292 523 I C -0.347 175.741 176.117 -0.049 0.000 0.991 523 I CA -0.714 60.664 61.300 0.130 0.000 1.227 523 I CB 1.311 39.333 38.000 0.038 0.000 1.366 523 I HN 0.643 nan 8.210 nan 0.000 0.466 524 c N 7.995 126.370 118.600 -0.374 0.000 2.246 524 c HA 0.567 5.137 4.570 -0.001 0.000 0.329 524 c C 0.328 174.101 174.090 -0.527 0.000 1.221 524 c CA -0.563 55.199 56.329 -0.945 0.000 1.697 524 c CB -0.572 41.268 42.510 -1.117 0.000 2.312 524 c HN 0.844 nan 8.230 nan 0.000 0.509 525 R N 4.479 124.696 120.500 -0.472 0.000 2.393 525 R HA 0.684 5.023 4.340 -0.001 0.000 0.310 525 R C -0.438 175.695 176.300 -0.278 0.000 0.968 525 R CA -0.167 55.762 56.100 -0.285 0.000 0.867 525 R CB 1.291 31.486 30.300 -0.175 0.000 1.124 525 R HN 0.875 nan 8.270 nan 0.000 0.450 526 A N 3.808 126.495 122.820 -0.222 0.000 2.317 526 A HA 0.514 4.833 4.320 -0.001 0.000 0.327 526 A C -0.916 176.594 177.584 -0.123 0.000 1.178 526 A CA -0.621 51.298 52.037 -0.196 0.000 0.817 526 A CB 1.524 20.386 19.000 -0.231 0.000 1.189 526 A HN 0.491 nan 8.150 nan 0.000 0.489 527 V N 4.527 124.398 119.914 -0.072 0.000 2.384 527 V HA 0.450 4.570 4.120 -0.001 0.000 0.287 527 V C -0.248 175.856 176.094 0.016 0.000 1.020 527 V CA -0.278 62.020 62.300 -0.003 0.000 0.850 527 V CB 0.981 32.870 31.823 0.110 0.000 0.987 527 V HN 0.960 nan 8.190 nan 0.000 0.436 528 H N 3.683 122.666 119.070 -0.145 0.000 2.974 528 H HA 0.259 4.814 4.556 -0.001 0.000 0.366 528 H C 0.653 175.863 175.328 -0.196 0.000 1.155 528 H CA -0.232 55.736 56.048 -0.133 0.000 1.186 528 H CB 2.585 32.232 29.762 -0.191 0.000 1.799 528 H HN 0.828 nan 8.280 nan 0.000 0.541 529 E N 2.378 122.338 120.200 -0.401 0.000 2.204 529 E HA -0.051 4.298 4.350 -0.001 0.000 0.194 529 E C 1.233 177.774 176.600 -0.098 0.000 0.989 529 E CA 0.994 57.228 56.400 -0.276 0.000 0.824 529 E CB 0.152 29.893 29.700 0.068 0.000 0.756 529 E HN 0.453 nan 8.360 nan 0.000 0.477 530 A N 1.721 124.650 122.820 0.182 0.000 2.067 530 A HA 0.316 4.636 4.320 -0.001 0.000 0.217 530 A C 1.573 179.214 177.584 0.095 0.000 1.156 530 A CA 0.530 52.690 52.037 0.205 0.000 0.683 530 A CB -0.334 18.865 19.000 0.331 0.000 0.808 530 A HN 0.387 nan 8.150 nan 0.000 0.455 531 A N 0.479 123.347 122.820 0.079 0.000 2.507 531 A HA 0.483 4.803 4.320 -0.001 0.000 0.235 531 A C 0.650 178.189 177.584 -0.076 0.000 1.070 531 A CA 0.583 52.603 52.037 -0.028 0.000 0.768 531 A CB -0.123 18.839 19.000 -0.063 0.000 1.011 531 A HN 1.228 nan 8.150 nan 0.000 0.502 532 S N 0.813 116.474 115.700 -0.065 0.000 2.595 532 S HA 0.749 5.218 4.470 -0.001 0.000 0.281 532 S C -2.124 172.440 174.600 -0.060 0.000 1.117 532 S CA -0.639 57.523 58.200 -0.064 0.000 0.873 532 S CB 1.707 64.883 63.200 -0.039 0.000 1.108 532 S HN 0.568 nan 8.310 nan 0.000 0.477 533 P HA 0.300 nan 4.420 nan 0.000 0.245 533 P C 0.234 177.493 177.300 -0.069 0.000 1.203 533 P CA 0.028 63.098 63.100 -0.051 0.000 0.792 533 P CB 0.159 31.838 31.700 -0.035 0.000 0.997 534 S N -0.079 115.569 115.700 -0.087 0.000 2.741 534 S HA 0.163 4.632 4.470 -0.001 0.000 0.247 534 S C -0.031 174.464 174.600 -0.174 0.000 1.050 534 S CA -0.314 57.825 58.200 -0.101 0.000 1.025 534 S CB 0.277 63.442 63.200 -0.058 0.000 0.897 534 S HN -0.039 nan 8.310 nan 0.000 0.508 535 Q N 1.057 120.712 119.800 -0.241 0.000 2.481 535 Q HA -0.164 4.176 4.340 -0.001 0.000 0.258 535 Q C 0.136 176.010 176.000 -0.210 0.000 0.961 535 Q CA 1.465 57.052 55.803 -0.360 0.000 1.121 535 Q CB -2.312 25.898 28.738 -0.880 0.000 1.503 535 Q HN 0.735 nan 8.270 nan 0.000 0.544 536 T N -3.855 110.620 114.554 -0.132 0.000 2.916 536 T HA 0.781 5.131 4.350 -0.001 0.000 0.298 536 T C -0.481 174.159 174.700 -0.100 0.000 1.031 536 T CA -0.731 61.311 62.100 -0.097 0.000 0.993 536 T CB 2.270 71.099 68.868 -0.066 0.000 1.045 536 T HN 0.034 nan 8.240 nan 0.000 0.454 537 V N 3.851 123.695 119.914 -0.117 0.000 2.588 537 V HA 0.709 4.829 4.120 -0.001 0.000 0.304 537 V C -0.593 175.407 176.094 -0.156 0.000 1.042 537 V CA -0.803 61.418 62.300 -0.132 0.000 0.877 537 V CB 1.669 33.403 31.823 -0.147 0.000 0.996 537 V HN 1.142 nan 8.190 nan 0.000 0.425 538 Q N 4.319 124.030 119.800 -0.147 0.000 2.416 538 Q HA 0.816 5.155 4.340 -0.001 0.000 0.281 538 Q C -1.594 174.317 176.000 -0.148 0.000 1.067 538 Q CA -1.277 54.429 55.803 -0.162 0.000 0.809 538 Q CB 3.122 31.782 28.738 -0.130 0.000 1.418 538 Q HN 0.495 nan 8.270 nan 0.000 0.411 539 R N 0.516 120.921 120.500 -0.158 0.000 2.673 539 R HA 0.762 5.101 4.340 -0.001 0.000 0.281 539 R C -1.079 175.181 176.300 -0.066 0.000 0.991 539 R CA -0.526 55.504 56.100 -0.117 0.000 0.896 539 R CB 2.109 32.320 30.300 -0.149 0.000 1.201 539 R HN 0.873 nan 8.270 nan 0.000 0.457 540 A N 1.193 124.004 122.820 -0.015 0.000 2.271 540 A HA 0.747 5.066 4.320 -0.001 0.000 0.288 540 A C -0.568 177.067 177.584 0.084 0.000 1.094 540 A CA -0.558 51.512 52.037 0.056 0.000 0.828 540 A CB 1.211 20.240 19.000 0.048 0.000 1.091 540 A HN 0.449 nan 8.150 nan 0.000 0.493 541 V N 0.169 120.187 119.914 0.174 0.000 3.023 541 V HA 0.599 4.719 4.120 -0.001 0.000 0.294 541 V C -0.565 175.672 176.094 0.237 0.000 1.324 541 V CA -0.279 62.121 62.300 0.168 0.000 0.979 541 V CB 2.311 34.234 31.823 0.168 0.000 1.093 541 V HN 1.120 nan 8.190 nan 0.000 0.434 542 S N 3.359 119.152 115.700 0.155 0.000 2.664 542 S HA 0.639 5.109 4.470 -0.001 0.000 0.304 542 S C 0.519 175.142 174.600 0.037 0.000 1.099 542 S CA -0.274 58.017 58.200 0.152 0.000 1.003 542 S CB 1.918 65.176 63.200 0.096 0.000 1.092 542 S HN 0.679 nan 8.310 nan 0.000 0.525 543 V N 1.135 121.013 119.914 -0.060 0.000 2.685 543 V HA 0.055 4.174 4.120 -0.001 0.000 0.244 543 V C 0.286 176.222 176.094 -0.263 0.000 1.054 543 V CA 0.583 62.702 62.300 -0.302 0.000 1.076 543 V CB -1.119 30.242 31.823 -0.770 0.000 0.725 543 V HN 0.911 nan 8.190 nan 0.000 0.467 544 N N 0.000 118.593 118.700 -0.178 0.000 1.763 544 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 544 N CA 0.000 52.990 53.050 -0.099 0.000 0.885 544 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 544 N HN 0.000 nan 8.380 nan 0.000 0.667