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 1czy_1_C DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFPR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL 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 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.587 177.584 0.005 0.000 1.274 334 A CA 0.000 52.039 52.037 0.003 0.000 0.836 334 A CB 0.000 19.001 19.000 0.001 0.000 0.831 335 M N -0.990 118.613 119.600 0.006 0.000 2.296 335 M HA 0.388 4.882 4.480 0.024 0.000 0.265 335 M C 2.136 178.442 176.300 0.010 0.000 1.064 335 M CA 2.639 57.944 55.300 0.009 0.000 1.109 335 M CB -1.600 31.005 32.600 0.009 0.000 1.396 335 M HN 1.746 nan 8.290 nan 0.000 0.430 336 A N 1.177 124.002 122.820 0.008 0.000 1.969 336 A HA 0.111 4.446 4.320 0.024 0.000 0.218 336 A C 1.989 179.578 177.584 0.008 0.000 1.169 336 A CA 2.120 54.162 52.037 0.009 0.000 0.635 336 A CB -1.672 17.332 19.000 0.007 0.000 0.810 336 A HN 0.801 nan 8.150 nan 0.000 0.445 337 D N -0.276 120.128 120.400 0.005 0.000 2.149 337 D HA 0.009 4.663 4.640 0.024 0.000 0.201 337 D C 1.932 178.237 176.300 0.008 0.000 0.972 337 D CA 1.487 55.489 54.000 0.004 0.000 0.835 337 D CB -0.413 40.388 40.800 0.001 0.000 0.966 337 D HN 0.322 nan 8.370 nan 0.000 0.476 338 L N 0.724 121.953 121.223 0.010 0.000 2.027 338 L HA 0.083 4.437 4.340 0.024 0.000 0.206 338 L C 2.888 179.769 176.870 0.019 0.000 1.074 338 L CA 2.878 57.726 54.840 0.014 0.000 0.745 338 L CB -0.827 41.240 42.059 0.014 0.000 0.898 338 L HN 0.392 nan 8.230 nan 0.000 0.433 339 E N -0.800 119.412 120.200 0.019 0.000 2.058 339 E HA -0.285 4.080 4.350 0.024 0.000 0.194 339 E C 2.162 178.778 176.600 0.027 0.000 0.997 339 E CA 2.348 58.763 56.400 0.024 0.000 0.801 339 E CB -1.420 28.294 29.700 0.022 0.000 0.746 339 E HN 0.712 nan 8.360 nan 0.000 0.450 340 Q N -0.202 119.610 119.800 0.021 0.000 2.061 340 Q HA -0.144 4.210 4.340 0.024 0.000 0.204 340 Q C 2.668 178.683 176.000 0.024 0.000 0.984 340 Q CA 3.666 59.480 55.803 0.020 0.000 0.846 340 Q CB -1.455 27.288 28.738 0.008 0.000 0.902 340 Q HN 0.937 nan 8.270 nan 0.000 0.421 341 K N 0.012 120.425 120.400 0.022 0.000 2.057 341 K HA 0.066 4.400 4.320 0.024 0.000 0.207 341 K C 2.480 179.104 176.600 0.041 0.000 1.049 341 K CA 1.476 57.780 56.287 0.029 0.000 0.931 341 K CB -1.144 31.371 32.500 0.024 0.000 0.714 341 K HN 0.501 nan 8.250 nan 0.000 0.440 342 V N 1.285 121.223 119.914 0.039 0.000 2.295 342 V HA -0.210 3.924 4.120 0.024 0.000 0.246 342 V C 2.511 178.640 176.094 0.058 0.000 1.049 342 V CA 1.435 63.763 62.300 0.046 0.000 1.024 342 V CB -0.390 31.456 31.823 0.039 0.000 0.648 342 V HN 0.476 nan 8.190 nan 0.000 0.447 343 L N 0.283 121.539 121.223 0.055 0.000 2.131 343 L HA -0.158 4.196 4.340 0.024 0.000 0.210 343 L C 2.920 179.838 176.870 0.080 0.000 1.092 343 L CA 2.567 57.448 54.840 0.068 0.000 0.759 343 L CB -1.808 40.289 42.059 0.064 0.000 0.903 343 L HN 0.616 nan 8.230 nan 0.000 0.435 344 E N -0.135 120.104 120.200 0.066 0.000 2.047 344 E HA -0.202 4.162 4.350 0.024 0.000 0.191 344 E C 2.094 178.754 176.600 0.101 0.000 0.987 344 E CA 1.523 57.964 56.400 0.068 0.000 0.799 344 E CB -0.530 29.195 29.700 0.042 0.000 0.752 344 E HN 0.483 nan 8.360 nan 0.000 0.449 345 M N -0.140 119.520 119.600 0.101 0.000 2.086 345 M HA -0.121 4.373 4.480 0.024 0.000 0.261 345 M C 2.543 178.925 176.300 0.136 0.000 1.067 345 M CA 2.095 57.470 55.300 0.125 0.000 1.116 345 M CB -0.212 32.446 32.600 0.096 0.000 1.348 345 M HN 0.529 nan 8.290 nan 0.000 0.407 346 E N 0.551 120.818 120.200 0.113 0.000 2.118 346 E HA -0.207 4.157 4.350 0.024 0.000 0.195 346 E C 1.763 178.447 176.600 0.140 0.000 0.992 346 E CA 1.458 57.926 56.400 0.113 0.000 0.804 346 E CB 0.053 29.809 29.700 0.093 0.000 0.741 346 E HN 0.508 nan 8.360 nan 0.000 0.458 347 A N 0.861 123.778 122.820 0.161 0.000 2.132 347 A HA 0.051 4.385 4.320 0.024 0.000 0.213 347 A C 1.237 178.995 177.584 0.290 0.000 1.154 347 A CA 0.462 52.636 52.037 0.229 0.000 0.753 347 A CB -0.198 18.955 19.000 0.255 0.000 0.826 347 A HN 0.339 nan 8.150 nan 0.000 0.469 348 S N 0.750 116.572 115.700 0.203 0.000 2.560 348 S HA 0.383 4.867 4.470 0.024 0.000 0.284 348 S C 0.214 174.884 174.600 0.116 0.000 1.327 348 S CA 0.372 58.653 58.200 0.134 0.000 1.055 348 S CB 0.302 63.570 63.200 0.114 0.000 0.868 348 S HN 0.850 nan 8.310 nan 0.000 0.506 349 T N -0.403 114.164 114.554 0.021 0.000 2.906 349 T HA 0.598 4.962 4.350 0.024 0.000 0.295 349 T C -1.010 173.610 174.700 -0.132 0.000 1.061 349 T CA -0.779 61.380 62.100 0.098 0.000 1.000 349 T CB 0.991 70.003 68.868 0.240 0.000 1.103 349 T HN 0.615 nan 8.240 nan 0.000 0.486 350 Y N 0.661 121.103 120.300 0.238 0.000 2.698 350 Y HA 0.294 4.854 4.550 0.018 0.000 0.261 350 Y C 0.496 176.507 175.900 0.185 0.000 1.104 350 Y CA -0.969 57.256 58.100 0.208 0.000 1.145 350 Y CB 0.450 38.940 38.460 0.051 0.000 1.191 350 Y HN 0.823 nan 8.280 nan 0.000 0.564 351 D N -2.270 118.304 120.400 0.290 0.000 2.582 351 D HA 0.238 4.892 4.640 0.024 0.000 0.246 351 D C 1.566 178.008 176.300 0.236 0.000 1.334 351 D CA 0.198 54.335 54.000 0.229 0.000 0.805 351 D CB 0.200 41.104 40.800 0.173 0.000 1.087 351 D HN 0.240 nan 8.370 nan 0.000 0.499 352 G N -0.238 108.760 108.800 0.329 0.000 2.189 352 G HA2 -0.247 3.727 3.960 0.024 0.000 0.267 352 G HA3 -0.247 3.727 3.960 0.024 0.000 0.267 352 G C 0.027 175.120 174.900 0.322 0.000 0.975 352 G CA 0.509 45.846 45.100 0.394 0.000 0.644 352 G HN 0.459 nan 8.290 nan 0.000 0.537 353 V N 0.405 120.441 119.914 0.202 0.000 2.417 353 V HA 0.774 4.908 4.120 0.024 0.000 0.291 353 V C -0.503 175.587 176.094 -0.005 0.000 1.024 353 V CA -0.792 61.550 62.300 0.070 0.000 0.861 353 V CB 1.641 33.501 31.823 0.061 0.000 0.985 353 V HN 0.383 nan 8.190 nan 0.000 0.436 354 F N 5.707 125.417 119.950 -0.400 0.000 2.561 354 F HA 0.710 5.248 4.527 0.018 0.000 0.313 354 F C -0.798 174.871 175.800 -0.218 0.000 1.126 354 F CA -0.907 56.799 58.000 -0.490 0.000 0.918 354 F CB 1.594 39.818 39.000 -1.294 0.000 1.199 354 F HN 0.339 nan 8.300 nan 0.000 0.444 355 I N 5.283 125.412 120.570 -0.736 0.000 2.410 355 I HA 0.163 4.347 4.170 0.024 0.000 0.286 355 I C -1.634 174.118 176.117 -0.609 0.000 1.009 355 I CA -0.639 60.406 61.300 -0.426 0.000 1.111 355 I CB 1.284 39.185 38.000 -0.164 0.000 1.262 355 I HN 0.601 nan 8.210 nan 0.000 0.443 356 W N 8.716 129.694 121.300 -0.537 0.000 2.294 356 W HA 0.364 5.037 4.660 0.021 0.000 0.314 356 W C -0.350 176.054 176.519 -0.191 0.000 1.044 356 W CA -1.504 55.630 57.345 -0.351 0.000 1.284 356 W CB 0.881 30.320 29.460 -0.034 0.000 1.231 356 W HN 0.325 nan 8.180 nan 0.000 0.419 357 K N 7.208 127.552 120.400 -0.093 0.000 2.262 357 K HA 0.357 4.691 4.320 0.024 0.000 0.282 357 K C -0.641 175.665 176.600 -0.491 0.000 1.066 357 K CA -0.327 55.655 56.287 -0.508 0.000 0.901 357 K CB 0.308 32.547 32.500 -0.435 0.000 1.089 357 K HN 0.552 nan 8.250 nan 0.000 0.476 358 I N 4.018 124.197 120.570 -0.652 0.000 2.307 358 I HA 0.100 4.285 4.170 0.024 0.000 0.287 358 I C -0.057 175.890 176.117 -0.283 0.000 1.054 358 I CA -0.376 60.626 61.300 -0.496 0.000 1.218 358 I CB 1.522 39.154 38.000 -0.614 0.000 1.398 358 I HN 0.587 nan 8.210 nan 0.000 0.475 359 S N 3.644 119.242 115.700 -0.170 0.000 2.681 359 S HA 0.185 4.669 4.470 0.024 0.000 0.270 359 S C 0.129 174.717 174.600 -0.021 0.000 1.209 359 S CA -0.443 57.704 58.200 -0.088 0.000 0.988 359 S CB 0.586 63.750 63.200 -0.060 0.000 1.006 359 S HN 0.706 nan 8.310 nan 0.000 0.558 360 D N -0.022 120.383 120.400 0.008 0.000 2.708 360 D HA -0.172 4.482 4.640 0.024 0.000 0.236 360 D C 0.145 176.455 176.300 0.017 0.000 1.146 360 D CA 0.341 54.349 54.000 0.012 0.000 0.662 360 D CB -1.294 39.502 40.800 -0.007 0.000 1.059 360 D HN 0.464 nan 8.370 nan 0.000 0.428 361 F N 0.009 119.911 119.950 -0.080 0.000 2.065 361 F HA -0.087 4.453 4.527 0.022 0.000 0.298 361 F C 0.123 175.893 175.800 -0.050 0.000 1.112 361 F CA 2.207 60.159 58.000 -0.081 0.000 1.212 361 F CB -1.435 37.517 39.000 -0.080 0.000 0.975 361 F HN 0.217 nan 8.300 nan 0.000 0.476 362 P HA -0.258 nan 4.420 nan 0.000 0.215 362 P C 1.927 179.070 177.300 -0.263 0.000 1.157 362 P CA 2.798 65.730 63.100 -0.280 0.000 0.874 362 P CB -0.516 31.146 31.700 -0.063 0.000 0.790 363 R N -0.380 120.025 120.500 -0.158 0.000 2.070 363 R HA -0.163 4.191 4.340 0.024 0.000 0.233 363 R C 2.523 178.734 176.300 -0.148 0.000 1.137 363 R CA 2.287 58.315 56.100 -0.119 0.000 0.945 363 R CB -0.616 29.644 30.300 -0.067 0.000 0.845 363 R HN 0.226 nan 8.270 nan 0.000 0.430 364 K N -0.122 120.179 120.400 -0.165 0.000 2.097 364 K HA -0.140 4.194 4.320 0.024 0.000 0.206 364 K C 2.345 178.819 176.600 -0.210 0.000 1.049 364 K CA 1.003 57.200 56.287 -0.151 0.000 0.933 364 K CB -0.187 32.243 32.500 -0.117 0.000 0.717 364 K HN 0.080 nan 8.250 nan 0.000 0.442 365 R N 1.459 121.724 120.500 -0.390 0.000 2.073 365 R HA -0.165 4.189 4.340 0.024 0.000 0.234 365 R C 2.251 178.414 176.300 -0.227 0.000 1.134 365 R CA 1.739 57.584 56.100 -0.424 0.000 0.952 365 R CB -0.228 29.562 30.300 -0.850 0.000 0.850 365 R HN 0.177 nan 8.270 nan 0.000 0.433 366 Q N 1.034 120.713 119.800 -0.201 0.000 2.119 366 Q HA -0.112 4.242 4.340 0.024 0.000 0.201 366 Q C 1.567 177.520 176.000 -0.079 0.000 0.972 366 Q CA 1.842 57.575 55.803 -0.117 0.000 0.847 366 Q CB -0.037 28.641 28.738 -0.099 0.000 0.903 366 Q HN 0.433 nan 8.270 nan 0.000 0.433 367 E N -0.609 119.541 120.200 -0.082 0.000 2.265 367 E HA -0.149 4.215 4.350 0.024 0.000 0.196 367 E C 1.648 178.224 176.600 -0.040 0.000 0.996 367 E CA 0.787 57.155 56.400 -0.054 0.000 0.832 367 E CB -0.096 29.573 29.700 -0.052 0.000 0.756 367 E HN 0.486 nan 8.360 nan 0.000 0.491 368 A N 0.770 123.561 122.820 -0.048 0.000 1.878 368 A HA -0.054 4.280 4.320 0.024 0.000 0.213 368 A C 2.455 180.038 177.584 -0.000 0.000 1.192 368 A CA 0.541 52.568 52.037 -0.016 0.000 0.619 368 A CB -0.434 18.559 19.000 -0.012 0.000 0.837 368 A HN 0.097 nan 8.150 nan 0.000 0.446 369 V N 0.206 120.109 119.914 -0.018 0.000 2.469 369 V HA -0.246 3.888 4.120 0.024 0.000 0.251 369 V C 2.888 178.979 176.094 -0.005 0.000 1.064 369 V CA 1.894 64.189 62.300 -0.008 0.000 1.066 369 V CB -1.072 30.737 31.823 -0.023 0.000 0.667 369 V HN 0.584 nan 8.190 nan 0.000 0.461 370 A N -0.735 122.078 122.820 -0.013 0.000 2.119 370 A HA 0.319 4.653 4.320 0.024 0.000 0.216 370 A C 2.096 179.679 177.584 -0.001 0.000 1.152 370 A CA 1.231 53.262 52.037 -0.009 0.000 0.708 370 A CB -0.471 18.520 19.000 -0.015 0.000 0.805 370 A HN 1.236 nan 8.150 nan 0.000 0.460 371 G N -1.054 107.749 108.800 0.004 0.000 2.159 371 G HA2 -0.303 3.671 3.960 0.024 0.000 0.256 371 G HA3 -0.303 3.671 3.960 0.024 0.000 0.256 371 G C 1.006 175.910 174.900 0.007 0.000 0.977 371 G CA 0.715 45.823 45.100 0.013 0.000 0.652 371 G HN 0.552 nan 8.290 nan 0.000 0.531 372 R N -0.442 120.056 120.500 -0.003 0.000 2.075 372 R HA 0.317 4.671 4.340 0.024 0.000 0.226 372 R C 1.030 177.325 176.300 -0.009 0.000 1.114 372 R CA 1.294 57.390 56.100 -0.006 0.000 0.972 372 R CB 0.162 30.455 30.300 -0.011 0.000 0.869 372 R HN 0.490 nan 8.270 nan 0.000 0.437 373 I N 0.996 121.556 120.570 -0.016 0.000 2.623 373 I HA 0.194 4.378 4.170 0.024 0.000 0.275 373 I C -2.161 173.931 176.117 -0.041 0.000 1.108 373 I CA -1.829 59.453 61.300 -0.030 0.000 1.120 373 I CB 2.178 40.158 38.000 -0.032 0.000 1.249 373 I HN -0.161 nan 8.210 nan 0.000 0.500 374 P HA -0.076 nan 4.420 nan 0.000 0.216 374 P C 0.417 177.613 177.300 -0.173 0.000 1.153 374 P CA 0.954 64.058 63.100 0.006 0.000 0.848 374 P CB 0.427 32.184 31.700 0.096 0.000 0.787 375 A N -1.349 121.232 122.820 -0.397 0.000 2.485 375 A HA 0.755 5.089 4.320 0.024 0.000 0.292 375 A C -1.162 176.187 177.584 -0.391 0.000 1.147 375 A CA -0.646 50.969 52.037 -0.703 0.000 0.750 375 A CB 1.090 19.210 19.000 -1.467 0.000 1.331 375 A HN -0.093 nan 8.150 nan 0.000 0.419 376 I N 0.074 120.450 120.570 -0.325 0.000 2.569 376 I HA 0.383 4.567 4.170 0.024 0.000 0.290 376 I C -1.425 174.665 176.117 -0.046 0.000 1.088 376 I CA -0.125 61.140 61.300 -0.059 0.000 1.047 376 I CB 2.027 40.123 38.000 0.160 0.000 1.237 376 I HN 0.567 nan 8.210 nan 0.000 0.421 377 F N 3.143 123.119 119.950 0.042 0.000 2.379 377 F HA 0.431 4.972 4.527 0.024 0.000 0.332 377 F C 1.037 176.689 175.800 -0.246 0.000 1.096 377 F CA -0.196 57.741 58.000 -0.106 0.000 1.105 377 F CB 1.809 40.724 39.000 -0.143 0.000 1.189 377 F HN 0.490 nan 8.300 nan 0.000 0.515 378 S N 2.260 117.648 115.700 -0.521 0.000 2.713 378 S HA 0.670 5.155 4.470 0.024 0.000 0.283 378 S C -2.702 171.617 174.600 -0.467 0.000 1.161 378 S CA -1.451 56.111 58.200 -1.062 0.000 0.999 378 S CB 1.412 63.453 63.200 -1.932 0.000 1.039 378 S HN 0.246 nan 8.310 nan 0.000 0.548 379 P HA 0.388 nan 4.420 nan 0.000 0.274 379 P C -0.875 176.198 177.300 -0.379 0.000 1.260 379 P CA -0.372 62.617 63.100 -0.184 0.000 0.793 379 P CB 0.182 31.903 31.700 0.035 0.000 1.048 380 A N 0.616 123.241 122.820 -0.325 0.000 2.279 380 A HA 0.737 5.071 4.320 0.024 0.000 0.303 380 A C -0.555 176.736 177.584 -0.489 0.000 1.108 380 A CA -0.182 51.566 52.037 -0.482 0.000 0.830 380 A CB -0.246 18.475 19.000 -0.464 0.000 1.106 380 A HN 0.559 nan 8.150 nan 0.000 0.493 381 F N -1.462 117.964 119.950 -0.874 0.000 2.685 381 F HA 0.831 5.369 4.527 0.020 0.000 0.315 381 F C -1.689 173.637 175.800 -0.789 0.000 1.126 381 F CA -1.328 56.259 58.000 -0.688 0.000 0.950 381 F CB 1.111 39.774 39.000 -0.563 0.000 1.360 381 F HN 0.471 nan 8.300 nan 0.000 0.469 382 Y N -0.613 119.547 120.300 -0.233 0.000 2.570 382 Y HA 0.445 5.006 4.550 0.018 0.000 0.345 382 Y C 1.275 177.234 175.900 0.098 0.000 1.014 382 Y CA -0.596 57.421 58.100 -0.138 0.000 1.063 382 Y CB 2.018 40.424 38.460 -0.091 0.000 1.272 382 Y HN 0.779 nan 8.280 nan 0.000 0.477 383 T N -2.992 111.755 114.554 0.322 0.000 3.023 383 T HA 0.172 4.536 4.350 0.024 0.000 0.266 383 T C 0.428 175.301 174.700 0.289 0.000 1.093 383 T CA 0.942 63.237 62.100 0.325 0.000 1.129 383 T CB -0.252 68.851 68.868 0.392 0.000 0.899 383 T HN 0.619 nan 8.240 nan 0.000 0.491 384 S N -0.893 114.992 115.700 0.309 0.000 2.661 384 S HA 0.586 5.071 4.470 0.024 0.000 0.268 384 S C 0.330 175.084 174.600 0.256 0.000 1.162 384 S CA -0.925 57.424 58.200 0.248 0.000 0.817 384 S CB 1.873 65.176 63.200 0.172 0.000 1.141 384 S HN 0.012 nan 8.310 nan 0.000 0.477 385 R N 0.080 120.610 120.500 0.050 0.000 2.117 385 R HA 0.008 4.362 4.340 0.024 0.000 0.243 385 R C 0.160 176.131 176.300 -0.547 0.000 1.143 385 R CA 1.992 57.864 56.100 -0.380 0.000 0.968 385 R CB -0.754 29.192 30.300 -0.590 0.000 0.863 385 R HN 0.767 nan 8.270 nan 0.000 0.444 386 Y N -1.362 118.947 120.300 0.014 0.000 2.672 386 Y HA 0.452 5.017 4.550 0.025 0.000 0.272 386 Y C 0.784 176.703 175.900 0.032 0.000 1.055 386 Y CA -0.323 57.777 58.100 -0.000 0.000 1.151 386 Y CB 0.754 39.195 38.460 -0.032 0.000 1.190 386 Y HN 0.101 nan 8.280 nan 0.000 0.574 387 G N -0.851 108.071 108.800 0.202 0.000 2.641 387 G HA2 0.245 4.219 3.960 0.024 0.000 0.239 387 G HA3 0.245 4.219 3.960 0.024 0.000 0.239 387 G C -0.955 174.040 174.900 0.159 0.000 1.402 387 G CA -0.558 44.617 45.100 0.124 0.000 1.046 387 G HN 0.143 nan 8.290 nan 0.000 0.565 388 Y N -0.121 120.301 120.300 0.203 0.000 2.480 388 Y HA 0.261 4.824 4.550 0.022 0.000 0.338 388 Y C 0.994 176.922 175.900 0.046 0.000 1.220 388 Y CA 0.395 58.596 58.100 0.170 0.000 1.430 388 Y CB 0.703 39.286 38.460 0.206 0.000 1.311 388 Y HN 0.245 nan 8.280 nan 0.000 0.575 389 K N 3.659 124.106 120.400 0.078 0.000 2.185 389 K HA 0.634 4.968 4.320 0.024 0.000 0.269 389 K C -1.266 175.008 176.600 -0.542 0.000 0.987 389 K CA -0.359 55.678 56.287 -0.416 0.000 0.865 389 K CB 0.561 32.929 32.500 -0.219 0.000 1.090 389 K HN 0.760 nan 8.250 nan 0.000 0.450 390 M N 2.815 121.861 119.600 -0.922 0.000 2.664 390 M HA 0.476 4.970 4.480 0.024 0.000 0.279 390 M C -0.999 174.715 176.300 -0.978 0.000 1.275 390 M CA -0.920 53.772 55.300 -1.014 0.000 0.829 390 M CB 2.081 33.954 32.600 -1.212 0.000 1.727 390 M HN 0.910 nan 8.290 nan 0.000 0.459 391 C N -0.589 118.278 119.300 -0.723 0.000 3.314 391 C HA 0.875 5.349 4.460 0.024 0.000 0.344 391 C C -1.729 173.123 174.990 -0.229 0.000 1.461 391 C CA -1.073 57.694 59.018 -0.417 0.000 1.249 391 C CB 0.867 28.383 27.740 -0.373 0.000 1.632 391 C HN 0.945 nan 8.230 nan 0.000 0.452 392 L N 1.061 122.193 121.223 -0.152 0.000 2.323 392 L HA 0.764 5.118 4.340 0.024 0.000 0.265 392 L C -0.207 176.654 176.870 -0.016 0.000 1.012 392 L CA -0.620 54.224 54.840 0.007 0.000 0.820 392 L CB 1.725 43.861 42.059 0.129 0.000 1.334 392 L HN 0.883 nan 8.230 nan 0.000 0.427 393 R N 2.064 122.637 120.500 0.122 0.000 2.502 393 R HA 0.633 4.987 4.340 0.024 0.000 0.300 393 R C -1.744 174.699 176.300 0.238 0.000 0.984 393 R CA -0.400 55.693 56.100 -0.011 0.000 0.882 393 R CB 1.848 32.012 30.300 -0.227 0.000 1.180 393 R HN 0.683 nan 8.270 nan 0.000 0.444 394 I N 3.496 124.190 120.570 0.208 0.000 2.693 394 I HA 0.448 4.632 4.170 0.024 0.000 0.303 394 I C -1.511 174.649 176.117 0.073 0.000 1.025 394 I CA -1.120 60.344 61.300 0.274 0.000 1.086 394 I CB 1.676 39.828 38.000 0.255 0.000 1.268 394 I HN 0.697 nan 8.210 nan 0.000 0.440 395 Y N 6.613 127.006 120.300 0.155 0.000 2.426 395 Y HA 0.336 4.902 4.550 0.026 0.000 0.325 395 Y C 0.674 176.634 175.900 0.100 0.000 0.989 395 Y CA -0.650 57.514 58.100 0.106 0.000 1.284 395 Y CB 1.414 39.956 38.460 0.137 0.000 1.104 395 Y HN 0.447 nan 8.280 nan 0.000 0.481 396 L N 1.524 122.843 121.223 0.160 0.000 2.353 396 L HA -0.180 4.174 4.340 0.024 0.000 0.220 396 L C 1.156 178.103 176.870 0.128 0.000 1.133 396 L CA 1.360 56.277 54.840 0.129 0.000 0.798 396 L CB -0.037 42.041 42.059 0.033 0.000 0.922 396 L HN 0.578 nan 8.230 nan 0.000 0.445 397 N N -0.129 118.659 118.700 0.147 0.000 2.291 397 N HA 0.246 5.001 4.740 0.024 0.000 0.244 397 N C 0.068 175.665 175.510 0.146 0.000 1.216 397 N CA 0.587 53.708 53.050 0.119 0.000 0.879 397 N CB 0.773 39.304 38.487 0.074 0.000 1.167 397 N HN 0.217 nan 8.380 nan 0.000 0.515 398 G N 0.723 109.644 108.800 0.202 0.000 2.733 398 G HA2 -0.128 3.846 3.960 0.024 0.000 0.686 398 G HA3 -0.128 3.846 3.960 0.024 0.000 0.686 398 G C -1.248 173.666 174.900 0.024 0.000 1.373 398 G CA -0.326 44.866 45.100 0.153 0.000 0.838 398 G HN 0.449 nan 8.290 nan 0.000 0.588 399 D N -0.372 119.961 120.400 -0.112 0.000 2.732 399 D HA 0.736 5.390 4.640 0.024 0.000 0.229 399 D C 1.113 177.336 176.300 -0.128 0.000 1.152 399 D CA 1.536 55.338 54.000 -0.331 0.000 0.854 399 D CB 1.348 41.565 40.800 -0.972 0.000 1.590 399 D HN 1.964 nan 8.370 nan 0.000 0.468 400 G N 1.718 110.444 108.800 -0.123 0.000 2.629 400 G HA2 -0.409 3.565 3.960 0.024 0.000 0.313 400 G HA3 -0.409 3.565 3.960 0.024 0.000 0.313 400 G C 1.290 176.170 174.900 -0.033 0.000 1.217 400 G CA 1.576 46.640 45.100 -0.060 0.000 0.994 400 G HN 1.115 nan 8.290 nan 0.000 0.549 401 T N -1.154 113.383 114.554 -0.028 0.000 2.977 401 T HA 0.258 4.622 4.350 0.024 0.000 0.271 401 T C 2.120 176.788 174.700 -0.055 0.000 1.105 401 T CA 1.774 63.850 62.100 -0.039 0.000 1.116 401 T CB -0.219 68.618 68.868 -0.053 0.000 0.878 401 T HN 1.738 nan 8.240 nan 0.000 0.509 402 G N 0.424 109.195 108.800 -0.048 0.000 3.126 402 G HA2 0.416 4.391 3.960 0.024 0.000 0.224 402 G HA3 0.416 4.391 3.960 0.024 0.000 0.224 402 G C 0.723 175.671 174.900 0.081 0.000 1.142 402 G CA -0.266 44.825 45.100 -0.015 0.000 0.759 402 G HN 0.874 nan 8.290 nan 0.000 0.550 403 R N 0.528 121.049 120.500 0.035 0.000 2.502 403 R HA 0.453 4.807 4.340 0.024 0.000 0.292 403 R C 1.619 177.958 176.300 0.065 0.000 0.998 403 R CA 0.676 56.800 56.100 0.041 0.000 1.056 403 R CB -1.002 29.304 30.300 0.010 0.000 0.939 403 R HN 1.487 nan 8.270 nan 0.000 0.411 404 G N 0.768 109.611 108.800 0.073 0.000 2.245 404 G HA2 -0.342 3.632 3.960 0.024 0.000 0.264 404 G HA3 -0.342 3.632 3.960 0.024 0.000 0.264 404 G C 1.127 176.068 174.900 0.068 0.000 0.985 404 G CA 1.683 46.820 45.100 0.062 0.000 0.625 404 G HN 1.961 nan 8.290 nan 0.000 0.536 405 T N -4.523 110.100 114.554 0.114 0.000 2.964 405 T HA 0.378 4.742 4.350 0.024 0.000 0.250 405 T C 0.648 175.361 174.700 0.021 0.000 0.982 405 T CA 0.739 62.896 62.100 0.095 0.000 0.959 405 T CB 0.510 69.491 68.868 0.187 0.000 1.141 405 T HN 0.597 nan 8.240 nan 0.000 0.494 406 H N -0.057 119.037 119.070 0.040 0.000 2.834 406 H HA 0.592 5.162 4.556 0.023 0.000 0.369 406 H C -1.402 173.980 175.328 0.089 0.000 1.174 406 H CA -1.116 54.962 56.048 0.051 0.000 1.165 406 H CB 2.505 32.292 29.762 0.042 0.000 1.820 406 H HN 0.067 nan 8.280 nan 0.000 0.558 407 L N 1.627 122.995 121.223 0.241 0.000 2.281 407 L HA 0.223 4.577 4.340 0.024 0.000 0.285 407 L C -0.425 176.607 176.870 0.271 0.000 1.074 407 L CA 0.081 55.063 54.840 0.237 0.000 0.817 407 L CB 0.689 42.881 42.059 0.223 0.000 1.168 407 L HN 0.378 nan 8.230 nan 0.000 0.434 408 S N 6.492 122.342 115.700 0.251 0.000 2.442 408 S HA 0.602 5.086 4.470 0.024 0.000 0.297 408 S C -0.608 174.076 174.600 0.140 0.000 1.131 408 S CA -0.538 57.754 58.200 0.153 0.000 1.092 408 S CB 1.065 64.393 63.200 0.214 0.000 0.998 408 S HN 0.651 nan 8.310 nan 0.000 0.478 409 L N 4.243 125.332 121.223 -0.223 0.000 2.381 409 L HA 0.665 5.019 4.340 0.024 0.000 0.274 409 L C -1.831 174.789 176.870 -0.417 0.000 0.988 409 L CA -0.626 54.093 54.840 -0.202 0.000 0.824 409 L CB 0.946 42.694 42.059 -0.518 0.000 1.263 409 L HN 0.577 nan 8.230 nan 0.000 0.410 410 F N 3.248 123.279 119.950 0.135 0.000 2.611 410 F HA 0.465 5.005 4.527 0.022 0.000 0.324 410 F C -0.413 175.535 175.800 0.246 0.000 1.061 410 F CA -0.694 57.407 58.000 0.167 0.000 0.954 410 F CB 1.734 40.808 39.000 0.123 0.000 1.301 410 F HN 0.216 nan 8.300 nan 0.000 0.482 411 F N 1.605 121.749 119.950 0.323 0.000 2.450 411 F HA 0.790 5.332 4.527 0.025 0.000 0.332 411 F C -1.157 174.708 175.800 0.109 0.000 1.093 411 F CA -1.034 57.118 58.000 0.253 0.000 1.003 411 F CB 1.216 40.485 39.000 0.447 0.000 1.151 411 F HN 0.134 nan 8.300 nan 0.000 0.474 412 V N 6.206 125.695 119.914 -0.709 0.000 2.531 412 V HA 0.373 4.507 4.120 0.024 0.000 0.301 412 V C -0.823 174.718 176.094 -0.921 0.000 1.034 412 V CA -0.964 60.972 62.300 -0.606 0.000 0.865 412 V CB 1.560 33.221 31.823 -0.269 0.000 0.995 412 V HN 0.606 nan 8.190 nan 0.000 0.424 413 V N 6.359 125.875 119.914 -0.662 0.000 2.406 413 V HA 0.439 4.573 4.120 0.024 0.000 0.272 413 V C 0.236 176.136 176.094 -0.323 0.000 1.043 413 V CA -0.056 61.937 62.300 -0.511 0.000 0.915 413 V CB 1.181 32.838 31.823 -0.276 0.000 0.988 413 V HN 0.809 nan 8.190 nan 0.000 0.466 414 M N 3.737 123.160 119.600 -0.295 0.000 2.654 414 M HA 0.473 4.967 4.480 0.024 0.000 0.310 414 M C 0.055 176.294 176.300 -0.101 0.000 1.211 414 M CA -0.729 54.434 55.300 -0.228 0.000 0.947 414 M CB 1.537 33.959 32.600 -0.296 0.000 1.647 414 M HN 0.428 nan 8.290 nan 0.000 0.481 415 K N 1.194 121.533 120.400 -0.102 0.000 2.363 415 K HA 0.283 4.617 4.320 0.024 0.000 0.289 415 K C -0.255 176.352 176.600 0.012 0.000 1.063 415 K CA -0.119 56.139 56.287 -0.048 0.000 0.967 415 K CB 0.189 32.643 32.500 -0.077 0.000 0.987 415 K HN 0.822 nan 8.250 nan 0.000 0.473 416 G N 3.862 112.724 108.800 0.104 0.000 2.437 416 G HA2 0.239 4.214 3.960 0.024 0.000 0.319 416 G HA3 0.239 4.214 3.960 0.024 0.000 0.319 416 G C -1.568 173.419 174.900 0.144 0.000 1.158 416 G CA -1.377 43.821 45.100 0.162 0.000 0.899 416 G HN 0.550 nan 8.290 nan 0.000 0.502 417 P HA -0.059 nan 4.420 nan 0.000 0.225 417 P C 0.406 177.774 177.300 0.112 0.000 1.148 417 P CA 0.776 63.943 63.100 0.112 0.000 0.779 417 P CB 0.476 32.244 31.700 0.112 0.000 0.780 418 N N -0.343 118.444 118.700 0.144 0.000 2.200 418 N HA 0.011 4.765 4.740 0.024 0.000 0.224 418 N C 0.573 176.168 175.510 0.141 0.000 1.179 418 N CA -0.134 52.988 53.050 0.120 0.000 0.877 418 N CB 0.108 38.674 38.487 0.132 0.000 1.072 418 N HN -0.035 nan 8.380 nan 0.000 0.519 419 D N 1.947 122.474 120.400 0.212 0.000 2.203 419 D HA -0.157 4.497 4.640 0.024 0.000 0.199 419 D C 1.815 178.351 176.300 0.394 0.000 0.997 419 D CA 0.970 55.209 54.000 0.398 0.000 0.863 419 D CB -0.011 40.978 40.800 0.315 0.000 0.928 419 D HN 0.300 nan 8.370 nan 0.000 0.458 420 A N -0.045 122.893 122.820 0.197 0.000 2.070 420 A HA -0.072 4.262 4.320 0.024 0.000 0.220 420 A C 2.104 179.771 177.584 0.139 0.000 1.159 420 A CA 0.747 52.876 52.037 0.153 0.000 0.656 420 A CB -0.424 18.620 19.000 0.075 0.000 0.800 420 A HN 0.282 nan 8.150 nan 0.000 0.453 421 L N -0.920 120.363 121.223 0.100 0.000 2.607 421 L HA 0.190 4.544 4.340 0.024 0.000 0.228 421 L C -0.372 176.491 176.870 -0.011 0.000 1.123 421 L CA -0.428 54.432 54.840 0.033 0.000 0.890 421 L CB -0.116 41.938 42.059 -0.008 0.000 1.103 421 L HN 0.172 nan 8.230 nan 0.000 0.468 422 L N 0.160 121.377 121.223 -0.010 0.000 2.375 422 L HA 0.516 4.870 4.340 0.024 0.000 0.268 422 L C 0.827 177.521 176.870 -0.293 0.000 1.058 422 L CA -0.025 54.644 54.840 -0.285 0.000 0.803 422 L CB 0.524 42.169 42.059 -0.690 0.000 1.212 422 L HN -0.006 nan 8.230 nan 0.000 0.451 423 R N 0.568 120.854 120.500 -0.356 0.000 2.390 423 R HA 0.542 4.896 4.340 0.024 0.000 0.291 423 R C -1.428 174.646 176.300 -0.375 0.000 1.070 423 R CA -0.329 55.656 56.100 -0.192 0.000 1.014 423 R CB -0.144 30.112 30.300 -0.074 0.000 1.007 423 R HN 0.637 nan 8.270 nan 0.000 0.466 424 W N 2.111 123.523 121.300 0.186 0.000 2.936 424 W HA 0.572 5.245 4.660 0.021 0.000 0.338 424 W C -1.579 175.027 176.519 0.144 0.000 1.121 424 W CA -1.740 55.730 57.345 0.209 0.000 1.209 424 W CB 1.610 31.185 29.460 0.191 0.000 1.420 424 W HN 0.678 nan 8.180 nan 0.000 0.516 425 P HA 0.178 nan 4.420 nan 0.000 0.274 425 P C -0.911 176.604 177.300 0.359 0.000 1.256 425 P CA -0.356 63.060 63.100 0.527 0.000 0.795 425 P CB 0.825 32.766 31.700 0.401 0.000 1.038 426 F N 1.701 121.833 119.950 0.303 0.000 2.578 426 F HA 0.092 4.634 4.527 0.024 0.000 0.376 426 F C 0.808 176.561 175.800 -0.079 0.000 1.085 426 F CA 0.354 58.323 58.000 -0.051 0.000 1.260 426 F CB 0.070 39.162 39.000 0.154 0.000 1.095 426 F HN 0.294 nan 8.300 nan 0.000 0.573 427 N N 3.800 122.077 118.700 -0.704 0.000 2.598 427 N HA 0.098 4.852 4.740 0.024 0.000 0.295 427 N C -1.608 173.533 175.510 -0.614 0.000 1.729 427 N CA -0.302 52.453 53.050 -0.492 0.000 0.877 427 N CB 0.118 38.452 38.487 -0.255 0.000 1.405 427 N HN 0.478 nan 8.380 nan 0.000 0.491 428 Q N 0.438 119.634 119.800 -1.006 0.000 2.274 428 Q HA 0.232 4.586 4.340 0.024 0.000 0.260 428 Q C -0.364 175.398 176.000 -0.397 0.000 0.974 428 Q CA -0.472 54.931 55.803 -0.666 0.000 0.876 428 Q CB 2.148 30.429 28.738 -0.762 0.000 1.297 428 Q HN 0.256 nan 8.270 nan 0.000 0.446 429 K N 1.128 121.351 120.400 -0.295 0.000 2.382 429 K HA 0.261 4.595 4.320 0.024 0.000 0.275 429 K C -0.915 175.460 176.600 -0.375 0.000 1.009 429 K CA -0.128 55.979 56.287 -0.299 0.000 0.970 429 K CB 0.566 32.942 32.500 -0.208 0.000 0.934 429 K HN 0.323 nan 8.250 nan 0.000 0.479 430 V N 3.659 123.182 119.914 -0.651 0.000 2.483 430 V HA 0.221 4.355 4.120 0.024 0.000 0.297 430 V C -0.600 175.155 176.094 -0.566 0.000 1.027 430 V CA -0.797 61.074 62.300 -0.716 0.000 0.855 430 V CB 1.905 32.990 31.823 -1.229 0.000 0.995 430 V HN 0.873 nan 8.190 nan 0.000 0.424 431 T N 6.714 121.116 114.554 -0.253 0.000 2.794 431 T HA 0.709 5.073 4.350 0.024 0.000 0.280 431 T C -0.433 174.260 174.700 -0.012 0.000 0.987 431 T CA -0.285 61.753 62.100 -0.104 0.000 0.993 431 T CB 0.932 69.775 68.868 -0.042 0.000 0.939 431 T HN 0.348 nan 8.240 nan 0.000 0.449 432 L N 3.882 125.152 121.223 0.077 0.000 2.346 432 L HA 0.715 5.070 4.340 0.024 0.000 0.274 432 L C -0.398 176.652 176.870 0.300 0.000 1.007 432 L CA -0.826 54.080 54.840 0.109 0.000 0.818 432 L CB 1.736 43.771 42.059 -0.039 0.000 1.284 432 L HN 0.457 nan 8.230 nan 0.000 0.424 433 M N 3.926 123.688 119.600 0.270 0.000 2.484 433 M HA 0.441 4.935 4.480 0.024 0.000 0.289 433 M C -1.516 174.998 176.300 0.358 0.000 1.206 433 M CA -0.652 54.869 55.300 0.368 0.000 0.892 433 M CB 3.107 35.787 32.600 0.134 0.000 1.712 433 M HN 0.294 nan 8.290 nan 0.000 0.462 434 L N 3.655 125.114 121.223 0.393 0.000 2.295 434 L HA 0.566 4.920 4.340 0.024 0.000 0.281 434 L C -1.433 175.614 176.870 0.295 0.000 1.018 434 L CA -0.253 54.765 54.840 0.296 0.000 0.841 434 L CB 0.841 43.020 42.059 0.200 0.000 1.218 434 L HN 0.650 nan 8.230 nan 0.000 0.424 435 L N 3.941 125.312 121.223 0.246 0.000 2.410 435 L HA 0.232 4.586 4.340 0.024 0.000 0.273 435 L C 0.092 177.220 176.870 0.430 0.000 1.144 435 L CA -0.336 54.648 54.840 0.239 0.000 0.863 435 L CB 0.503 42.568 42.059 0.010 0.000 1.140 435 L HN 0.616 nan 8.230 nan 0.000 0.463 436 D N 2.973 123.719 120.400 0.576 0.000 2.343 436 D HA 0.019 4.673 4.640 0.024 0.000 0.255 436 D C 0.720 177.033 176.300 0.022 0.000 1.187 436 D CA 0.061 54.066 54.000 0.009 0.000 0.875 436 D CB 1.102 41.760 40.800 -0.237 0.000 1.136 436 D HN 0.464 nan 8.370 nan 0.000 0.469 437 Q N 2.529 122.290 119.800 -0.065 0.000 2.515 437 Q HA -0.028 4.326 4.340 0.024 0.000 0.212 437 Q C 0.475 176.422 176.000 -0.087 0.000 0.970 437 Q CA 0.373 56.141 55.803 -0.059 0.000 0.941 437 Q CB 0.209 28.931 28.738 -0.027 0.000 0.998 437 Q HN 0.454 nan 8.270 nan 0.000 0.518 438 N N 0.765 119.389 118.700 -0.127 0.000 2.353 438 N HA -0.047 4.707 4.740 0.024 0.000 0.185 438 N C -0.061 175.378 175.510 -0.118 0.000 1.098 438 N CA 0.233 53.209 53.050 -0.123 0.000 0.872 438 N CB 0.220 38.617 38.487 -0.149 0.000 0.970 438 N HN 0.205 nan 8.380 nan 0.000 0.467 439 N N -0.653 117.983 118.700 -0.107 0.000 2.754 439 N HA -0.274 4.480 4.740 0.024 0.000 0.248 439 N C 0.677 176.020 175.510 -0.278 0.000 1.093 439 N CA 1.195 54.181 53.050 -0.105 0.000 0.699 439 N CB -1.034 37.447 38.487 -0.011 0.000 1.016 439 N HN 0.435 nan 8.380 nan 0.000 0.552 440 R N -0.933 119.349 120.500 -0.363 0.000 2.197 440 R HA 0.590 4.944 4.340 0.024 0.000 0.188 440 R C 1.275 177.374 176.300 -0.336 0.000 1.015 440 R CA 1.348 57.275 56.100 -0.289 0.000 1.132 440 R CB -0.585 29.603 30.300 -0.186 0.000 1.134 440 R HN 0.646 nan 8.270 nan 0.000 0.560 441 E N 2.835 122.841 120.200 -0.323 0.000 2.683 441 E HA 0.468 4.833 4.350 0.024 0.000 0.224 441 E C -1.010 175.568 176.600 -0.036 0.000 1.046 441 E CA -0.811 55.488 56.400 -0.169 0.000 0.811 441 E CB -0.402 29.258 29.700 -0.066 0.000 1.296 441 E HN 0.609 nan 8.360 nan 0.000 0.421 442 H N -0.125 119.004 119.070 0.099 0.000 2.629 442 H HA 0.331 4.901 4.556 0.024 0.000 0.357 442 H C 0.288 175.691 175.328 0.124 0.000 1.121 442 H CA -0.672 55.476 56.048 0.166 0.000 1.406 442 H CB 1.622 31.447 29.762 0.104 0.000 1.456 442 H HN 0.304 nan 8.280 nan 0.000 0.579 443 V N 5.051 125.096 119.914 0.219 0.000 2.406 443 V HA 0.195 4.329 4.120 0.024 0.000 0.272 443 V C 0.654 176.722 176.094 -0.043 0.000 1.043 443 V CA -0.237 62.024 62.300 -0.066 0.000 0.915 443 V CB 0.735 32.343 31.823 -0.360 0.000 0.988 443 V HN 0.564 nan 8.190 nan 0.000 0.466 444 I N 3.870 124.408 120.570 -0.054 0.000 2.647 444 I HA 0.723 4.907 4.170 0.024 0.000 0.295 444 I C -1.512 174.633 176.117 0.047 0.000 1.078 444 I CA -0.238 61.100 61.300 0.063 0.000 1.048 444 I CB 2.340 40.400 38.000 0.100 0.000 1.239 444 I HN 0.658 nan 8.210 nan 0.000 0.421 445 D N 4.604 125.133 120.400 0.216 0.000 2.596 445 D HA 0.880 5.534 4.640 0.024 0.000 0.262 445 D C -1.694 174.722 176.300 0.194 0.000 1.210 445 D CA -0.133 53.991 54.000 0.208 0.000 0.873 445 D CB 2.585 43.568 40.800 0.305 0.000 1.408 445 D HN 0.867 nan 8.370 nan 0.000 0.441 446 A N 0.082 122.988 122.820 0.143 0.000 2.599 446 A HA 0.802 5.136 4.320 0.024 0.000 0.290 446 A C -1.850 175.798 177.584 0.105 0.000 1.101 446 A CA -0.663 51.388 52.037 0.023 0.000 0.674 446 A CB 1.048 20.021 19.000 -0.045 0.000 1.277 446 A HN 0.749 nan 8.150 nan 0.000 0.419 447 F N -1.560 118.392 119.950 0.003 0.000 2.719 447 F HA 0.823 5.363 4.527 0.023 0.000 0.309 447 F C -0.940 174.824 175.800 -0.061 0.000 1.138 447 F CA -0.933 57.061 58.000 -0.011 0.000 0.943 447 F CB 1.140 40.154 39.000 0.024 0.000 1.304 447 F HN 0.617 nan 8.300 nan 0.000 0.445 448 R N 1.592 122.206 120.500 0.190 0.000 2.589 448 R HA 0.589 4.943 4.340 0.024 0.000 0.293 448 R C -2.726 173.635 176.300 0.101 0.000 0.963 448 R CA -1.822 54.295 56.100 0.028 0.000 0.905 448 R CB 1.828 32.102 30.300 -0.044 0.000 1.144 448 R HN 0.408 nan 8.270 nan 0.000 0.459 449 P HA -0.084 nan 4.420 nan 0.000 0.267 449 P C -0.897 176.165 177.300 -0.396 0.000 1.200 449 P CA 0.060 62.750 63.100 -0.684 0.000 0.772 449 P CB 0.473 31.526 31.700 -1.079 0.000 0.855 450 D N 2.105 122.320 120.400 -0.307 0.000 2.441 450 D HA 0.044 4.698 4.640 0.024 0.000 0.221 450 D C 0.932 177.271 176.300 0.064 0.000 1.156 450 D CA -0.279 53.712 54.000 -0.015 0.000 0.896 450 D CB 0.132 40.999 40.800 0.112 0.000 1.028 450 D HN -0.069 nan 8.370 nan 0.000 0.509 451 V N 3.160 123.087 119.914 0.022 0.000 2.527 451 V HA -0.284 3.850 4.120 0.024 0.000 0.255 451 V C 2.323 178.511 176.094 0.157 0.000 1.081 451 V CA 2.412 64.767 62.300 0.092 0.000 1.092 451 V CB -1.117 30.737 31.823 0.051 0.000 0.673 451 V HN 0.838 nan 8.190 nan 0.000 0.470 452 T N -4.007 110.629 114.554 0.137 0.000 3.081 452 T HA 0.089 4.453 4.350 0.024 0.000 0.250 452 T C 0.970 175.760 174.700 0.150 0.000 1.100 452 T CA 0.632 62.807 62.100 0.126 0.000 1.038 452 T CB 0.124 69.044 68.868 0.086 0.000 0.962 452 T HN 0.333 nan 8.240 nan 0.000 0.516 453 S N 1.742 117.575 115.700 0.222 0.000 2.565 453 S HA 0.291 4.775 4.470 0.024 0.000 0.276 453 S C 1.628 176.336 174.600 0.179 0.000 1.326 453 S CA -0.092 58.236 58.200 0.214 0.000 1.045 453 S CB 0.831 64.223 63.200 0.319 0.000 0.918 453 S HN 0.548 nan 8.310 nan 0.000 0.505 454 S N 3.472 119.216 115.700 0.074 0.000 2.474 454 S HA -0.063 4.421 4.470 0.024 0.000 0.235 454 S C 1.703 176.274 174.600 -0.049 0.000 0.997 454 S CA 1.083 59.296 58.200 0.021 0.000 0.949 454 S CB -0.405 62.788 63.200 -0.013 0.000 0.766 454 S HN 0.599 nan 8.310 nan 0.000 0.517 455 S N 0.860 116.478 115.700 -0.137 0.000 2.447 455 S HA 0.176 4.660 4.470 0.024 0.000 0.233 455 S C 0.462 174.685 174.600 -0.628 0.000 1.006 455 S CA 0.769 58.698 58.200 -0.452 0.000 0.957 455 S CB -0.356 62.421 63.200 -0.706 0.000 0.773 455 S HN 0.723 nan 8.310 nan 0.000 0.507 456 F N 0.867 120.917 119.950 0.167 0.000 2.698 456 F HA 0.363 4.905 4.527 0.024 0.000 0.304 456 F C 0.742 176.758 175.800 0.359 0.000 1.108 456 F CA -0.596 57.576 58.000 0.288 0.000 1.263 456 F CB 0.279 39.486 39.000 0.345 0.000 1.013 456 F HN -0.059 nan 8.300 nan 0.000 0.532 457 Q N 0.867 120.843 119.800 0.294 0.000 2.249 457 Q HA 0.257 4.611 4.340 0.024 0.000 0.226 457 Q C 0.308 176.277 176.000 -0.052 0.000 0.983 457 Q CA -0.750 55.178 55.803 0.210 0.000 0.930 457 Q CB 0.954 29.735 28.738 0.071 0.000 1.193 457 Q HN 0.265 nan 8.270 nan 0.000 0.508 458 R N 1.613 121.840 120.500 -0.455 0.000 2.502 458 R HA 0.088 4.443 4.340 0.024 0.000 0.292 458 R C -2.115 173.790 176.300 -0.659 0.000 0.998 458 R CA -1.020 54.255 56.100 -1.374 0.000 1.056 458 R CB -0.127 29.274 30.300 -1.498 0.000 0.939 458 R HN 0.229 nan 8.270 nan 0.000 0.411 459 P HA -0.071 nan 4.420 nan 0.000 0.264 459 P C -0.148 177.010 177.300 -0.237 0.000 1.193 459 P CA -0.079 62.847 63.100 -0.289 0.000 0.763 459 P CB 1.027 32.600 31.700 -0.211 0.000 0.810 460 V N 2.687 122.497 119.914 -0.174 0.000 2.922 460 V HA 0.030 4.164 4.120 0.024 0.000 0.242 460 V C 0.940 176.966 176.094 -0.112 0.000 1.094 460 V CA 1.183 63.402 62.300 -0.134 0.000 1.106 460 V CB -0.548 31.210 31.823 -0.109 0.000 0.799 460 V HN 0.518 nan 8.190 nan 0.000 0.474 461 N N 0.197 118.827 118.700 -0.116 0.000 2.604 461 N HA 0.126 4.880 4.740 0.024 0.000 0.297 461 N C 0.613 176.049 175.510 -0.123 0.000 1.266 461 N CA -0.306 52.679 53.050 -0.108 0.000 0.961 461 N CB 0.717 39.142 38.487 -0.103 0.000 1.166 461 N HN -0.022 nan 8.380 nan 0.000 0.601 462 D N 0.008 120.331 120.400 -0.127 0.000 2.178 462 D HA -0.037 4.617 4.640 0.024 0.000 0.201 462 D C -0.257 175.933 176.300 -0.184 0.000 0.980 462 D CA 1.642 55.554 54.000 -0.148 0.000 0.842 462 D CB 0.338 41.041 40.800 -0.161 0.000 0.948 462 D HN 0.342 nan 8.370 nan 0.000 0.472 463 M N -0.292 119.195 119.600 -0.189 0.000 2.484 463 M HA 0.267 4.761 4.480 0.024 0.000 0.289 463 M C -0.765 175.432 176.300 -0.171 0.000 1.206 463 M CA -0.933 54.242 55.300 -0.209 0.000 0.892 463 M CB 2.303 34.748 32.600 -0.257 0.000 1.712 463 M HN -0.333 nan 8.290 nan 0.000 0.462 464 N N 1.061 119.651 118.700 -0.183 0.000 2.413 464 N HA 0.532 5.286 4.740 0.024 0.000 0.266 464 N C -0.629 174.786 175.510 -0.159 0.000 1.238 464 N CA -0.367 52.581 53.050 -0.170 0.000 0.972 464 N CB 0.763 39.131 38.487 -0.199 0.000 1.210 464 N HN 0.570 nan 8.380 nan 0.000 0.547 465 I N 1.111 121.592 120.570 -0.148 0.000 2.648 465 I HA 0.020 4.204 4.170 0.024 0.000 0.284 465 I C 0.932 176.953 176.117 -0.160 0.000 1.153 465 I CA -0.266 60.957 61.300 -0.129 0.000 1.426 465 I CB 0.327 38.258 38.000 -0.115 0.000 1.381 465 I HN 0.437 nan 8.210 nan 0.000 0.571 466 A N 5.390 128.136 122.820 -0.124 0.000 2.445 466 A HA 0.401 4.735 4.320 0.024 0.000 0.242 466 A C 0.130 177.696 177.584 -0.029 0.000 1.075 466 A CA 0.034 52.023 52.037 -0.079 0.000 0.777 466 A CB 0.588 19.550 19.000 -0.065 0.000 1.013 466 A HN 0.660 nan 8.150 nan 0.000 0.493 467 S N 0.295 116.074 115.700 0.132 0.000 2.540 467 S HA 0.801 5.286 4.470 0.024 0.000 0.275 467 S C 0.065 174.790 174.600 0.209 0.000 1.123 467 S CA 0.410 58.715 58.200 0.175 0.000 0.907 467 S CB 1.354 64.531 63.200 -0.039 0.000 1.081 467 S HN 2.203 nan 8.310 nan 0.000 0.476 468 G N 1.761 110.600 108.800 0.065 0.000 2.609 468 G HA2 0.222 4.196 3.960 0.024 0.000 0.082 468 G HA3 0.222 4.196 3.960 0.024 0.000 0.082 468 G C -1.413 173.297 174.900 -0.317 0.000 1.075 468 G CA 0.221 45.168 45.100 -0.254 0.000 1.172 468 G HN 0.992 nan 8.290 nan 0.000 0.532 469 C N 2.323 121.341 119.300 -0.469 0.000 2.301 469 C HA 0.521 4.996 4.460 0.024 0.000 0.313 469 C C -1.351 173.383 174.990 -0.427 0.000 1.121 469 C CA -0.788 58.067 59.018 -0.272 0.000 1.507 469 C CB 1.217 29.003 27.740 0.077 0.000 1.975 469 C HN 0.485 nan 8.230 nan 0.000 0.425 470 P HA -0.035 nan 4.420 nan 0.000 0.220 470 P C 0.498 177.727 177.300 -0.119 0.000 1.148 470 P CA 1.201 64.205 63.100 -0.159 0.000 0.803 470 P CB 0.175 31.864 31.700 -0.018 0.000 0.782 471 L N -2.263 118.872 121.223 -0.147 0.000 3.073 471 L HA 0.260 4.614 4.340 0.024 0.000 0.242 471 L C 1.180 178.070 176.870 0.034 0.000 1.317 471 L CA -0.430 54.249 54.840 -0.268 0.000 1.081 471 L CB -0.494 41.312 42.059 -0.421 0.000 1.456 471 L HN -0.106 nan 8.230 nan 0.000 0.525 472 F N 0.867 120.797 119.950 -0.033 0.000 2.069 472 F HA -0.141 4.400 4.527 0.025 0.000 0.298 472 F C 0.983 176.819 175.800 0.061 0.000 1.113 472 F CA 0.714 58.718 58.000 0.006 0.000 1.214 472 F CB 0.236 39.227 39.000 -0.015 0.000 0.978 472 F HN 0.298 nan 8.300 nan 0.000 0.474 473 C N 1.033 120.398 119.300 0.109 0.000 2.811 473 C HA 0.477 4.951 4.460 0.024 0.000 0.352 473 C C -2.736 172.239 174.990 -0.025 0.000 1.098 473 C CA -1.814 57.163 59.018 -0.069 0.000 1.295 473 C CB 0.971 28.602 27.740 -0.181 0.000 1.758 473 C HN 0.061 nan 8.230 nan 0.000 0.488 474 P HA 0.081 nan 4.420 nan 0.000 0.268 474 P C 0.741 177.912 177.300 -0.216 0.000 1.204 474 P CA 0.185 63.002 63.100 -0.473 0.000 0.768 474 P CB 0.751 32.216 31.700 -0.393 0.000 0.842 475 V N 2.662 122.478 119.914 -0.164 0.000 2.568 475 V HA -0.268 3.866 4.120 0.024 0.000 0.253 475 V C 2.212 178.290 176.094 -0.028 0.000 1.072 475 V CA 2.686 64.963 62.300 -0.038 0.000 1.084 475 V CB -1.334 30.487 31.823 -0.003 0.000 0.676 475 V HN 0.696 nan 8.190 nan 0.000 0.469 476 S N -0.025 115.635 115.700 -0.066 0.000 2.383 476 S HA -0.273 4.211 4.470 0.024 0.000 0.227 476 S C 1.988 176.577 174.600 -0.017 0.000 1.026 476 S CA 1.690 59.870 58.200 -0.032 0.000 0.981 476 S CB -0.335 62.837 63.200 -0.047 0.000 0.818 476 S HN 0.647 nan 8.310 nan 0.000 0.472 477 K N 1.504 121.871 120.400 -0.054 0.000 1.984 477 K HA -0.094 4.240 4.320 0.024 0.000 0.209 477 K C 1.990 178.582 176.600 -0.014 0.000 1.046 477 K CA 1.475 57.739 56.287 -0.038 0.000 0.934 477 K CB -0.393 32.036 32.500 -0.119 0.000 0.717 477 K HN 0.723 nan 8.250 nan 0.000 0.438 478 M N -0.332 119.207 119.600 -0.102 0.000 2.165 478 M HA 0.168 4.662 4.480 0.024 0.000 0.186 478 M C 1.638 177.973 176.300 0.058 0.000 0.956 478 M CA 1.276 56.532 55.300 -0.074 0.000 1.612 478 M CB -1.028 31.499 32.600 -0.121 0.000 0.986 478 M HN 0.239 nan 8.290 nan 0.000 0.783 479 E N 0.153 120.422 120.200 0.116 0.000 2.984 479 E HA -0.377 3.988 4.350 0.024 0.000 0.204 479 E C 1.952 178.666 176.600 0.189 0.000 0.887 479 E CA 4.514 61.094 56.400 0.301 0.000 1.571 479 E CB -2.340 27.561 29.700 0.334 0.000 1.568 479 E HN 1.115 nan 8.360 nan 0.000 0.437 480 A N 0.002 122.898 122.820 0.127 0.000 2.459 480 A HA 0.027 4.361 4.320 0.024 0.000 0.242 480 A C 2.255 179.890 177.584 0.084 0.000 1.846 480 A CA 4.780 56.869 52.037 0.087 0.000 1.011 480 A CB -1.373 17.661 19.000 0.057 0.000 0.686 480 A HN 2.091 nan 8.150 nan 0.000 0.510 481 K N -2.885 117.560 120.400 0.075 0.000 2.366 481 K HA 0.555 4.889 4.320 0.024 0.000 0.312 481 K C 0.459 177.097 176.600 0.064 0.000 0.967 481 K CA 0.747 57.068 56.287 0.057 0.000 0.868 481 K CB -0.745 31.776 32.500 0.035 0.000 3.506 481 K HN 1.252 nan 8.250 nan 0.000 1.211 482 N N -1.003 117.715 118.700 0.031 0.000 6.260 482 N HA -0.199 4.556 4.740 0.024 0.000 0.382 482 N C 0.144 175.594 175.510 -0.100 0.000 0.928 482 N CA 1.704 54.742 53.050 -0.020 0.000 1.195 482 N CB -1.054 37.497 38.487 0.106 0.000 0.819 482 N HN 1.055 nan 8.380 nan 0.000 0.400 483 S N -2.098 113.430 115.700 -0.287 0.000 2.588 483 S HA 0.360 4.845 4.470 0.024 0.000 0.245 483 S C 0.260 174.671 174.600 -0.315 0.000 1.021 483 S CA -0.498 57.542 58.200 -0.266 0.000 1.006 483 S CB -0.303 62.743 63.200 -0.255 0.000 0.830 483 S HN 0.526 nan 8.310 nan 0.000 0.468 484 Y N 0.771 121.046 120.300 -0.041 0.000 2.343 484 Y HA 0.296 4.860 4.550 0.023 0.000 0.294 484 Y C 0.911 176.740 175.900 -0.119 0.000 1.122 484 Y CA -0.091 57.980 58.100 -0.049 0.000 1.173 484 Y CB 0.233 38.653 38.460 -0.067 0.000 1.077 484 Y HN 0.184 nan 8.280 nan 0.000 0.542 485 V N 2.464 122.358 119.914 -0.032 0.000 2.333 485 V HA 0.363 4.497 4.120 0.024 0.000 0.274 485 V C -0.308 175.748 176.094 -0.063 0.000 1.028 485 V CA -0.635 61.557 62.300 -0.181 0.000 0.851 485 V CB 0.896 32.538 31.823 -0.302 0.000 1.000 485 V HN 0.131 nan 8.190 nan 0.000 0.456 486 R N 3.543 124.026 120.500 -0.028 0.000 2.574 486 R HA 0.351 4.705 4.340 0.024 0.000 0.288 486 R C -0.764 175.553 176.300 0.028 0.000 1.004 486 R CA -0.495 55.611 56.100 0.011 0.000 0.895 486 R CB 1.231 31.547 30.300 0.028 0.000 1.191 486 R HN 0.763 nan 8.270 nan 0.000 0.444 487 D N 3.186 123.603 120.400 0.028 0.000 2.708 487 D HA -0.215 4.439 4.640 0.024 0.000 0.236 487 D C -0.472 175.848 176.300 0.033 0.000 1.146 487 D CA 1.898 55.918 54.000 0.033 0.000 0.662 487 D CB -0.691 40.133 40.800 0.039 0.000 1.059 487 D HN 0.942 nan 8.370 nan 0.000 0.428 488 D N -1.847 118.581 120.400 0.047 0.000 2.772 488 D HA -0.207 4.447 4.640 0.024 0.000 0.233 488 D C -0.604 175.732 176.300 0.060 0.000 1.143 488 D CA 1.485 55.540 54.000 0.091 0.000 0.700 488 D CB -0.789 40.061 40.800 0.084 0.000 1.076 488 D HN 0.692 nan 8.370 nan 0.000 0.430 489 A N -0.215 122.580 122.820 -0.040 0.000 2.549 489 A HA 0.743 5.077 4.320 0.024 0.000 0.297 489 A C -0.286 177.133 177.584 -0.274 0.000 1.061 489 A CA -0.500 51.438 52.037 -0.166 0.000 0.690 489 A CB 1.272 20.144 19.000 -0.214 0.000 1.287 489 A HN 0.650 nan 8.150 nan 0.000 0.402 490 I N -2.282 118.043 120.570 -0.408 0.000 2.892 490 I HA 0.917 5.101 4.170 0.024 0.000 0.306 490 I C -1.563 174.275 176.117 -0.465 0.000 1.078 490 I CA -1.063 60.044 61.300 -0.321 0.000 1.032 490 I CB 2.130 39.917 38.000 -0.354 0.000 1.229 490 I HN 0.404 nan 8.210 nan 0.000 0.435 491 F N 4.285 124.170 119.950 -0.108 0.000 2.493 491 F HA 0.591 5.132 4.527 0.023 0.000 0.329 491 F C -0.263 175.505 175.800 -0.054 0.000 1.126 491 F CA -0.719 57.224 58.000 -0.096 0.000 0.937 491 F CB 1.790 40.749 39.000 -0.069 0.000 1.146 491 F HN 0.173 nan 8.300 nan 0.000 0.442 492 I N 3.206 123.831 120.570 0.092 0.000 2.412 492 I HA 0.391 4.575 4.170 0.024 0.000 0.296 492 I C -0.372 175.832 176.117 0.146 0.000 0.987 492 I CA -0.828 60.554 61.300 0.137 0.000 1.180 492 I CB 1.832 39.944 38.000 0.188 0.000 1.340 492 I HN 0.577 nan 8.210 nan 0.000 0.455 493 K N 4.377 124.844 120.400 0.111 0.000 2.378 493 K HA 0.821 5.155 4.320 0.024 0.000 0.252 493 K C -1.442 175.201 176.600 0.072 0.000 0.931 493 K CA -0.504 55.812 56.287 0.049 0.000 0.794 493 K CB 2.393 34.885 32.500 -0.014 0.000 1.181 493 K HN 0.757 nan 8.250 nan 0.000 0.425 494 A N 4.719 127.569 122.820 0.050 0.000 2.386 494 A HA 0.699 5.033 4.320 0.024 0.000 0.311 494 A C -1.093 176.516 177.584 0.041 0.000 1.068 494 A CA -0.836 51.246 52.037 0.075 0.000 0.743 494 A CB 0.721 19.819 19.000 0.163 0.000 1.258 494 A HN 0.709 nan 8.150 nan 0.000 0.429 495 I N 2.648 123.251 120.570 0.055 0.000 2.468 495 I HA 0.286 4.470 4.170 0.024 0.000 0.284 495 I C -0.890 175.258 176.117 0.052 0.000 1.038 495 I CA -0.765 60.569 61.300 0.056 0.000 1.083 495 I CB 1.999 40.011 38.000 0.021 0.000 1.223 495 I HN 0.304 nan 8.210 nan 0.000 0.443 496 V N 4.744 124.741 119.914 0.138 0.000 2.364 496 V HA 0.112 4.247 4.120 0.024 0.000 0.272 496 V C 0.105 176.230 176.094 0.051 0.000 1.036 496 V CA -0.463 61.898 62.300 0.101 0.000 0.880 496 V CB 1.386 33.371 31.823 0.270 0.000 0.991 496 V HN 0.707 nan 8.190 nan 0.000 0.460 497 D N 3.774 124.152 120.400 -0.038 0.000 2.458 497 D HA 0.106 4.760 4.640 0.024 0.000 0.243 497 D C 0.749 177.027 176.300 -0.036 0.000 1.146 497 D CA 0.139 54.113 54.000 -0.044 0.000 0.877 497 D CB 0.773 41.518 40.800 -0.091 0.000 1.176 497 D HN 0.501 nan 8.370 nan 0.000 0.461 498 L N 2.986 124.207 121.223 -0.003 0.000 2.700 498 L HA 0.147 4.501 4.340 0.024 0.000 0.234 498 L C 0.590 177.452 176.870 -0.013 0.000 1.156 498 L CA -0.223 54.624 54.840 0.012 0.000 0.946 498 L CB -0.200 41.891 42.059 0.053 0.000 1.216 498 L HN 0.403 nan 8.230 nan 0.000 0.493 499 T N 0.968 115.498 114.554 -0.039 0.000 2.871 499 T HA 0.237 4.602 4.350 0.024 0.000 0.296 499 T C 1.274 175.943 174.700 -0.052 0.000 0.998 499 T CA 1.165 63.240 62.100 -0.042 0.000 1.162 499 T CB 0.903 69.740 68.868 -0.053 0.000 0.947 499 T HN 0.634 nan 8.240 nan 0.000 0.536 500 G N 2.500 111.280 108.800 -0.034 0.000 2.195 500 G HA2 -0.200 3.774 3.960 0.024 0.000 0.246 500 G HA3 -0.200 3.774 3.960 0.024 0.000 0.246 500 G C 0.078 174.966 174.900 -0.020 0.000 0.984 500 G CA -0.049 45.031 45.100 -0.034 0.000 0.633 500 G HN 0.632 nan 8.290 nan 0.000 0.525 501 L N 0.000 121.221 121.223 -0.004 0.000 2.949 501 L HA 0.000 4.354 4.340 0.024 0.000 0.249 501 L CA 0.000 54.853 54.840 0.022 0.000 0.813 501 L CB 0.000 42.094 42.059 0.058 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502