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 1d00_1_F DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFAR 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 0.002 0.000 0.831 335 M N -0.610 118.993 119.600 0.005 0.000 2.534 335 M HA 0.762 5.242 4.480 0.000 0.000 0.263 335 M C 1.879 178.184 176.300 0.008 0.000 1.152 335 M CA 1.923 57.227 55.300 0.007 0.000 1.145 335 M CB -0.986 31.618 32.600 0.006 0.000 1.333 335 M HN 1.460 nan 8.290 nan 0.000 0.477 336 A N 0.198 123.023 122.820 0.008 0.000 2.324 336 A HA 0.439 4.759 4.320 0.000 0.000 0.220 336 A C 1.449 179.038 177.584 0.009 0.000 1.209 336 A CA 1.129 53.171 52.037 0.009 0.000 0.918 336 A CB -0.963 18.042 19.000 0.009 0.000 0.959 336 A HN 0.772 nan 8.150 nan 0.000 0.507 337 D N -0.576 119.828 120.400 0.006 0.000 2.323 337 D HA 0.385 5.025 4.640 0.000 0.000 0.239 337 D C 1.148 177.453 176.300 0.007 0.000 1.129 337 D CA 1.050 55.053 54.000 0.005 0.000 0.865 337 D CB -0.069 40.732 40.800 0.001 0.000 0.913 337 D HN 0.320 nan 8.370 nan 0.000 0.517 338 L N -1.963 119.266 121.223 0.010 0.000 2.713 338 L HA 0.308 4.648 4.340 0.000 0.000 0.223 338 L C 2.598 179.479 176.870 0.018 0.000 1.040 338 L CA 1.652 56.500 54.840 0.013 0.000 0.894 338 L CB 0.015 42.082 42.059 0.012 0.000 1.361 338 L HN 0.143 nan 8.230 nan 0.000 0.490 339 E N -0.038 120.172 120.200 0.017 0.000 2.038 339 E HA -0.264 4.086 4.350 0.000 0.000 0.195 339 E C 2.055 178.670 176.600 0.025 0.000 1.000 339 E CA 2.400 58.813 56.400 0.021 0.000 0.803 339 E CB -1.445 28.267 29.700 0.020 0.000 0.750 339 E HN 0.667 nan 8.360 nan 0.000 0.448 340 Q N -0.261 119.552 119.800 0.021 0.000 2.226 340 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 340 Q C 2.530 178.544 176.000 0.024 0.000 0.975 340 Q CA 3.028 58.844 55.803 0.022 0.000 0.866 340 Q CB -1.220 27.527 28.738 0.014 0.000 0.915 340 Q HN 0.883 nan 8.270 nan 0.000 0.440 341 K N -0.101 120.312 120.400 0.022 0.000 2.103 341 K HA 0.181 4.501 4.320 0.000 0.000 0.204 341 K C 2.368 178.991 176.600 0.038 0.000 1.052 341 K CA 1.207 57.510 56.287 0.026 0.000 0.945 341 K CB -0.821 31.692 32.500 0.022 0.000 0.722 341 K HN 0.481 nan 8.250 nan 0.000 0.443 342 V N 0.944 120.880 119.914 0.037 0.000 2.515 342 V HA -0.154 3.966 4.120 0.000 0.000 0.250 342 V C 2.384 178.510 176.094 0.053 0.000 1.058 342 V CA 1.155 63.481 62.300 0.043 0.000 1.064 342 V CB -0.390 31.455 31.823 0.037 0.000 0.675 342 V HN 0.391 nan 8.190 nan 0.000 0.461 343 L N 0.710 121.962 121.223 0.050 0.000 2.109 343 L HA -0.037 4.303 4.340 0.000 0.000 0.207 343 L C 2.825 179.736 176.870 0.069 0.000 1.086 343 L CA 2.246 57.121 54.840 0.058 0.000 0.760 343 L CB -1.346 40.744 42.059 0.052 0.000 0.910 343 L HN 0.504 nan 8.230 nan 0.000 0.437 344 E N -0.683 119.552 120.200 0.058 0.000 2.046 344 E HA -0.190 4.160 4.350 0.000 0.000 0.190 344 E C 2.119 178.774 176.600 0.092 0.000 0.982 344 E CA 1.584 58.021 56.400 0.061 0.000 0.800 344 E CB -0.692 29.031 29.700 0.038 0.000 0.756 344 E HN 0.488 nan 8.360 nan 0.000 0.449 345 M N -0.065 119.590 119.600 0.092 0.000 2.108 345 M HA -0.147 4.333 4.480 0.000 0.000 0.261 345 M C 2.486 178.863 176.300 0.127 0.000 1.066 345 M CA 2.120 57.490 55.300 0.116 0.000 1.107 345 M CB -0.149 32.506 32.600 0.091 0.000 1.356 345 M HN 0.520 nan 8.290 nan 0.000 0.406 346 E N 0.166 120.429 120.200 0.105 0.000 2.265 346 E HA -0.157 4.193 4.350 0.000 0.000 0.196 346 E C 1.615 178.290 176.600 0.126 0.000 0.996 346 E CA 1.158 57.621 56.400 0.105 0.000 0.832 346 E CB 0.124 29.875 29.700 0.084 0.000 0.756 346 E HN 0.510 nan 8.360 nan 0.000 0.491 347 A N 0.637 123.544 122.820 0.146 0.000 2.115 347 A HA 0.093 4.413 4.320 0.000 0.000 0.211 347 A C 1.110 178.854 177.584 0.267 0.000 1.169 347 A CA 0.300 52.455 52.037 0.197 0.000 0.787 347 A CB 0.025 19.152 19.000 0.212 0.000 0.858 347 A HN 0.288 nan 8.150 nan 0.000 0.474 348 S N 0.943 116.760 115.700 0.195 0.000 2.560 348 S HA 0.404 4.874 4.470 0.000 0.000 0.284 348 S C 0.243 174.899 174.600 0.094 0.000 1.327 348 S CA 0.310 58.586 58.200 0.127 0.000 1.055 348 S CB 0.393 63.630 63.200 0.062 0.000 0.868 348 S HN 0.757 nan 8.310 nan 0.000 0.506 349 T N -0.622 113.959 114.554 0.045 0.000 2.916 349 T HA 0.602 4.952 4.350 0.000 0.000 0.292 349 T C -0.958 173.677 174.700 -0.109 0.000 1.055 349 T CA -0.787 61.379 62.100 0.110 0.000 1.009 349 T CB 0.911 69.930 68.868 0.252 0.000 1.118 349 T HN 0.603 nan 8.240 nan 0.000 0.497 350 Y N 0.624 121.058 120.300 0.224 0.000 2.672 350 Y HA 0.301 4.852 4.550 0.000 0.000 0.272 350 Y C 0.402 176.406 175.900 0.173 0.000 1.055 350 Y CA -0.988 57.224 58.100 0.187 0.000 1.151 350 Y CB 0.450 38.926 38.460 0.027 0.000 1.190 350 Y HN 0.830 nan 8.280 nan 0.000 0.574 351 D N -2.218 118.355 120.400 0.289 0.000 2.692 351 D HA 0.227 4.867 4.640 0.000 0.000 0.290 351 D C 1.476 177.915 176.300 0.232 0.000 1.455 351 D CA 0.143 54.280 54.000 0.228 0.000 0.796 351 D CB 0.095 40.998 40.800 0.172 0.000 1.131 351 D HN 0.255 nan 8.370 nan 0.000 0.467 352 G N -0.293 108.701 108.800 0.324 0.000 2.196 352 G HA2 -0.266 3.694 3.960 0.000 0.000 0.268 352 G HA3 -0.266 3.694 3.960 0.000 0.000 0.268 352 G C 0.094 175.158 174.900 0.273 0.000 0.975 352 G CA 0.589 45.911 45.100 0.370 0.000 0.648 352 G HN 0.482 nan 8.290 nan 0.000 0.538 353 V N 0.531 120.552 119.914 0.177 0.000 2.417 353 V HA 0.766 4.886 4.120 0.000 0.000 0.291 353 V C -0.461 175.638 176.094 0.009 0.000 1.024 353 V CA -0.722 61.615 62.300 0.062 0.000 0.861 353 V CB 1.578 33.436 31.823 0.058 0.000 0.985 353 V HN 0.361 nan 8.190 nan 0.000 0.436 354 F N 5.747 125.477 119.950 -0.366 0.000 2.569 354 F HA 0.713 5.240 4.527 -0.000 0.000 0.312 354 F C -0.795 174.888 175.800 -0.195 0.000 1.109 354 F CA -0.929 56.800 58.000 -0.452 0.000 0.919 354 F CB 1.619 39.873 39.000 -1.243 0.000 1.211 354 F HN 0.328 nan 8.300 nan 0.000 0.446 355 I N 5.084 125.240 120.570 -0.690 0.000 2.410 355 I HA 0.177 4.347 4.170 0.000 0.000 0.286 355 I C -1.715 174.068 176.117 -0.556 0.000 1.009 355 I CA -0.628 60.440 61.300 -0.387 0.000 1.111 355 I CB 1.419 39.343 38.000 -0.127 0.000 1.262 355 I HN 0.601 nan 8.210 nan 0.000 0.443 356 W N 8.772 129.774 121.300 -0.496 0.000 2.318 356 W HA 0.391 5.051 4.660 0.000 0.000 0.315 356 W C -0.533 175.877 176.519 -0.182 0.000 1.033 356 W CA -1.485 55.656 57.345 -0.340 0.000 1.275 356 W CB 0.956 30.376 29.460 -0.066 0.000 1.250 356 W HN 0.316 nan 8.180 nan 0.000 0.421 357 K N 7.240 127.576 120.400 -0.108 0.000 2.248 357 K HA 0.403 4.723 4.320 0.000 0.000 0.281 357 K C -0.727 175.601 176.600 -0.454 0.000 1.054 357 K CA -0.364 55.609 56.287 -0.523 0.000 0.903 357 K CB 0.427 32.575 32.500 -0.587 0.000 1.077 357 K HN 0.558 nan 8.250 nan 0.000 0.474 358 I N 3.841 124.070 120.570 -0.568 0.000 2.330 358 I HA 0.127 4.297 4.170 0.000 0.000 0.286 358 I C -0.080 175.910 176.117 -0.212 0.000 1.025 358 I CA -0.457 60.595 61.300 -0.414 0.000 1.197 358 I CB 1.659 39.354 38.000 -0.509 0.000 1.358 358 I HN 0.584 nan 8.210 nan 0.000 0.467 359 S N 3.446 119.071 115.700 -0.124 0.000 2.713 359 S HA 0.200 4.670 4.470 0.000 0.000 0.277 359 S C 0.411 175.015 174.600 0.007 0.000 1.168 359 S CA -0.408 57.758 58.200 -0.057 0.000 0.994 359 S CB 0.686 63.857 63.200 -0.048 0.000 1.054 359 S HN 0.723 nan 8.310 nan 0.000 0.555 360 D N -0.442 119.972 120.400 0.024 0.000 2.811 360 D HA -0.177 4.463 4.640 0.000 0.000 0.231 360 D C 0.305 176.619 176.300 0.025 0.000 1.157 360 D CA 0.285 54.297 54.000 0.021 0.000 0.716 360 D CB -1.020 39.779 40.800 -0.001 0.000 1.077 360 D HN 0.481 nan 8.370 nan 0.000 0.428 361 F N 0.694 120.600 119.950 -0.073 0.000 2.091 361 F HA -0.241 4.286 4.527 0.000 0.000 0.299 361 F C 2.228 178.001 175.800 -0.046 0.000 1.103 361 F CA 2.498 60.453 58.000 -0.075 0.000 1.228 361 F CB -0.500 38.453 39.000 -0.078 0.000 0.984 361 F HN 0.131 nan 8.300 nan 0.000 0.477 362 A N 0.438 123.258 122.820 -0.000 0.000 1.908 362 A HA -0.253 4.067 4.320 0.000 0.000 0.218 362 A C 2.420 179.909 177.584 -0.159 0.000 1.181 362 A CA 1.960 53.946 52.037 -0.085 0.000 0.627 362 A CB -0.943 18.078 19.000 0.036 0.000 0.818 362 A HN 0.512 nan 8.150 nan 0.000 0.445 363 R N -0.089 120.347 120.500 -0.106 0.000 2.066 363 R HA -0.124 4.216 4.340 0.000 0.000 0.232 363 R C 2.080 178.300 176.300 -0.134 0.000 1.131 363 R CA 1.793 57.837 56.100 -0.093 0.000 0.955 363 R CB -0.267 30.002 30.300 -0.052 0.000 0.851 363 R HN 0.526 nan 8.270 nan 0.000 0.432 364 K N -0.124 120.173 120.400 -0.171 0.000 2.147 364 K HA -0.118 4.202 4.320 0.000 0.000 0.205 364 K C 2.307 178.759 176.600 -0.247 0.000 1.049 364 K CA 0.856 57.035 56.287 -0.180 0.000 0.936 364 K CB -0.140 32.260 32.500 -0.167 0.000 0.722 364 K HN 0.111 nan 8.250 nan 0.000 0.446 365 R N 1.008 121.266 120.500 -0.404 0.000 2.075 365 R HA -0.106 4.234 4.340 0.000 0.000 0.232 365 R C 2.289 178.464 176.300 -0.208 0.000 1.126 365 R CA 1.274 57.127 56.100 -0.412 0.000 0.963 365 R CB -0.053 29.862 30.300 -0.642 0.000 0.858 365 R HN 0.225 nan 8.270 nan 0.000 0.435 366 Q N 0.969 120.668 119.800 -0.170 0.000 2.084 366 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 366 Q C 1.686 177.641 176.000 -0.075 0.000 0.978 366 Q CA 1.601 57.346 55.803 -0.097 0.000 0.844 366 Q CB -0.023 28.669 28.738 -0.076 0.000 0.898 366 Q HN 0.446 nan 8.270 nan 0.000 0.426 367 E N -0.282 119.869 120.200 -0.081 0.000 2.204 367 E HA -0.151 4.199 4.350 0.000 0.000 0.195 367 E C 1.729 178.298 176.600 -0.052 0.000 0.990 367 E CA 0.874 57.239 56.400 -0.059 0.000 0.821 367 E CB -0.012 29.652 29.700 -0.060 0.000 0.750 367 E HN 0.345 nan 8.360 nan 0.000 0.477 368 A N 0.708 123.489 122.820 -0.065 0.000 1.874 368 A HA -0.067 4.253 4.320 0.000 0.000 0.214 368 A C 2.463 180.038 177.584 -0.014 0.000 1.189 368 A CA 0.645 52.660 52.037 -0.037 0.000 0.615 368 A CB -0.439 18.537 19.000 -0.041 0.000 0.830 368 A HN 0.101 nan 8.150 nan 0.000 0.443 369 V N 0.089 119.986 119.914 -0.028 0.000 2.343 369 V HA -0.236 3.884 4.120 0.000 0.000 0.247 369 V C 2.867 178.956 176.094 -0.008 0.000 1.051 369 V CA 1.931 64.223 62.300 -0.013 0.000 1.036 369 V CB -1.052 30.756 31.823 -0.024 0.000 0.654 369 V HN 0.578 nan 8.190 nan 0.000 0.451 370 A N -0.827 121.984 122.820 -0.016 0.000 2.206 370 A HA 0.344 4.664 4.320 0.000 0.000 0.211 370 A C 2.051 179.631 177.584 -0.006 0.000 1.158 370 A CA 1.155 53.185 52.037 -0.011 0.000 0.761 370 A CB -0.526 18.465 19.000 -0.017 0.000 0.801 370 A HN 1.215 nan 8.150 nan 0.000 0.473 371 G N -0.783 108.015 108.800 -0.003 0.000 2.179 371 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 371 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 371 G C 1.110 176.007 174.900 -0.005 0.000 0.977 371 G CA 0.653 45.754 45.100 0.002 0.000 0.641 371 G HN 0.560 nan 8.290 nan 0.000 0.533 372 R N -0.320 120.172 120.500 -0.014 0.000 2.075 372 R HA 0.258 4.598 4.340 0.000 0.000 0.226 372 R C 1.010 177.295 176.300 -0.025 0.000 1.114 372 R CA 1.300 57.390 56.100 -0.017 0.000 0.972 372 R CB 0.146 30.435 30.300 -0.019 0.000 0.869 372 R HN 0.491 nan 8.270 nan 0.000 0.437 373 I N 2.297 122.846 120.570 -0.035 0.000 2.698 373 I HA 0.160 4.330 4.170 0.000 0.000 0.276 373 I C -1.797 174.276 176.117 -0.074 0.000 1.166 373 I CA -1.654 59.613 61.300 -0.055 0.000 1.101 373 I CB 2.120 40.087 38.000 -0.055 0.000 1.305 373 I HN -0.085 nan 8.210 nan 0.000 0.526 374 P HA -0.057 nan 4.420 nan 0.000 0.217 374 P C 0.521 177.669 177.300 -0.254 0.000 1.150 374 P CA 0.990 64.058 63.100 -0.054 0.000 0.832 374 P CB 0.746 32.474 31.700 0.046 0.000 0.787 375 A N -0.629 121.916 122.820 -0.458 0.000 2.423 375 A HA 0.761 5.082 4.320 0.000 0.000 0.304 375 A C -0.846 176.476 177.584 -0.436 0.000 1.104 375 A CA -0.762 50.830 52.037 -0.742 0.000 0.757 375 A CB 1.298 19.485 19.000 -1.355 0.000 1.313 375 A HN -0.020 nan 8.150 nan 0.000 0.423 376 I N 0.323 120.684 120.570 -0.347 0.000 2.656 376 I HA 0.381 4.551 4.170 0.000 0.000 0.292 376 I C -1.342 174.742 176.117 -0.055 0.000 1.144 376 I CA -0.151 61.088 61.300 -0.101 0.000 1.038 376 I CB 2.088 40.163 38.000 0.125 0.000 1.244 376 I HN 0.602 nan 8.210 nan 0.000 0.420 377 F N 2.968 122.949 119.950 0.051 0.000 2.377 377 F HA 0.449 4.976 4.527 0.000 0.000 0.328 377 F C 1.009 176.655 175.800 -0.256 0.000 1.094 377 F CA -0.267 57.673 58.000 -0.099 0.000 1.093 377 F CB 1.808 40.722 39.000 -0.143 0.000 1.214 377 F HN 0.483 nan 8.300 nan 0.000 0.518 378 S N 1.804 117.185 115.700 -0.532 0.000 2.713 378 S HA 0.672 5.142 4.470 0.000 0.000 0.283 378 S C -2.767 171.548 174.600 -0.476 0.000 1.161 378 S CA -1.542 55.971 58.200 -1.145 0.000 0.999 378 S CB 1.477 63.498 63.200 -1.964 0.000 1.039 378 S HN 0.229 nan 8.310 nan 0.000 0.548 379 P HA 0.386 nan 4.420 nan 0.000 0.273 379 P C -0.984 176.120 177.300 -0.327 0.000 1.250 379 P CA -0.363 62.653 63.100 -0.140 0.000 0.793 379 P CB 0.228 31.983 31.700 0.092 0.000 1.011 380 A N 1.199 123.838 122.820 -0.301 0.000 2.304 380 A HA 0.697 5.017 4.320 0.000 0.000 0.301 380 A C -0.535 176.770 177.584 -0.466 0.000 1.132 380 A CA -0.191 51.554 52.037 -0.486 0.000 0.819 380 A CB -0.378 18.333 19.000 -0.480 0.000 1.094 380 A HN 0.547 nan 8.150 nan 0.000 0.492 381 F N -0.581 118.877 119.950 -0.821 0.000 2.643 381 F HA 0.862 5.389 4.527 -0.000 0.000 0.314 381 F C -1.582 173.842 175.800 -0.627 0.000 1.096 381 F CA -1.369 56.276 58.000 -0.591 0.000 0.953 381 F CB 1.137 39.816 39.000 -0.535 0.000 1.345 381 F HN 0.460 nan 8.300 nan 0.000 0.468 382 Y N -0.678 119.481 120.300 -0.235 0.000 2.570 382 Y HA 0.430 4.980 4.550 0.000 0.000 0.345 382 Y C 1.290 177.252 175.900 0.103 0.000 1.014 382 Y CA -0.665 57.352 58.100 -0.139 0.000 1.063 382 Y CB 2.014 40.415 38.460 -0.098 0.000 1.272 382 Y HN 0.780 nan 8.280 nan 0.000 0.477 383 T N -2.936 111.816 114.554 0.329 0.000 3.023 383 T HA 0.160 4.510 4.350 0.000 0.000 0.266 383 T C 0.409 175.280 174.700 0.285 0.000 1.093 383 T CA 0.938 63.234 62.100 0.326 0.000 1.129 383 T CB -0.252 68.846 68.868 0.383 0.000 0.899 383 T HN 0.611 nan 8.240 nan 0.000 0.491 384 S N -0.996 114.881 115.700 0.295 0.000 2.636 384 S HA 0.591 5.061 4.470 0.000 0.000 0.268 384 S C 0.279 175.000 174.600 0.201 0.000 1.159 384 S CA -0.967 57.368 58.200 0.224 0.000 0.815 384 S CB 1.937 65.230 63.200 0.156 0.000 1.130 384 S HN -0.001 nan 8.310 nan 0.000 0.471 385 R N 0.146 120.645 120.500 -0.001 0.000 2.133 385 R HA -0.021 4.319 4.340 0.000 0.000 0.247 385 R C 0.272 176.209 176.300 -0.604 0.000 1.151 385 R CA 2.068 57.913 56.100 -0.426 0.000 0.971 385 R CB -0.765 29.136 30.300 -0.665 0.000 0.866 385 R HN 0.781 nan 8.270 nan 0.000 0.447 386 Y N -1.434 118.869 120.300 0.004 0.000 2.699 386 Y HA 0.427 4.977 4.550 -0.000 0.000 0.282 386 Y C 0.947 176.861 175.900 0.024 0.000 1.058 386 Y CA -0.349 57.748 58.100 -0.005 0.000 1.194 386 Y CB 0.718 39.159 38.460 -0.031 0.000 1.193 386 Y HN 0.112 nan 8.280 nan 0.000 0.562 387 G N -0.598 108.307 108.800 0.175 0.000 2.666 387 G HA2 0.164 4.124 3.960 0.000 0.000 0.207 387 G HA3 0.164 4.124 3.960 0.000 0.000 0.207 387 G C -0.964 174.007 174.900 0.118 0.000 1.481 387 G CA -0.391 44.782 45.100 0.122 0.000 1.071 387 G HN 0.138 nan 8.290 nan 0.000 0.572 388 Y N -0.151 120.263 120.300 0.190 0.000 2.336 388 Y HA 0.377 4.928 4.550 0.000 0.000 0.331 388 Y C 0.842 176.749 175.900 0.012 0.000 1.211 388 Y CA 0.098 58.283 58.100 0.140 0.000 1.346 388 Y CB 1.067 39.621 38.460 0.157 0.000 1.271 388 Y HN 0.220 nan 8.280 nan 0.000 0.538 389 K N 3.866 124.281 120.400 0.025 0.000 2.213 389 K HA 0.627 4.947 4.320 0.000 0.000 0.270 389 K C -1.336 174.921 176.600 -0.572 0.000 1.002 389 K CA -0.324 55.661 56.287 -0.504 0.000 0.868 389 K CB 0.530 32.829 32.500 -0.334 0.000 1.093 389 K HN 0.756 nan 8.250 nan 0.000 0.454 390 M N 2.820 121.852 119.600 -0.946 0.000 2.667 390 M HA 0.503 4.983 4.480 0.000 0.000 0.286 390 M C -0.933 174.724 176.300 -1.071 0.000 1.270 390 M CA -0.926 53.760 55.300 -1.022 0.000 0.826 390 M CB 2.046 33.975 32.600 -1.117 0.000 1.743 390 M HN 0.892 nan 8.290 nan 0.000 0.460 391 C N -0.674 118.152 119.300 -0.791 0.000 3.314 391 C HA 0.865 5.325 4.460 0.000 0.000 0.344 391 C C -1.768 173.070 174.990 -0.253 0.000 1.461 391 C CA -1.114 57.620 59.018 -0.473 0.000 1.249 391 C CB 0.831 28.310 27.740 -0.434 0.000 1.632 391 C HN 0.946 nan 8.230 nan 0.000 0.452 392 L N 1.021 122.159 121.223 -0.141 0.000 2.341 392 L HA 0.771 5.111 4.340 0.000 0.000 0.267 392 L C -0.149 176.757 176.870 0.060 0.000 1.009 392 L CA -0.595 54.267 54.840 0.037 0.000 0.819 392 L CB 1.702 43.869 42.059 0.179 0.000 1.323 392 L HN 0.847 nan 8.230 nan 0.000 0.425 393 R N 1.914 122.541 120.500 0.211 0.000 2.575 393 R HA 0.682 5.022 4.340 0.000 0.000 0.293 393 R C -1.723 174.774 176.300 0.330 0.000 0.983 393 R CA -0.507 55.664 56.100 0.118 0.000 0.887 393 R CB 2.370 32.603 30.300 -0.112 0.000 1.184 393 R HN 0.665 nan 8.270 nan 0.000 0.445 394 I N 2.953 123.689 120.570 0.275 0.000 2.689 394 I HA 0.427 4.597 4.170 0.000 0.000 0.299 394 I C -1.613 174.587 176.117 0.138 0.000 1.059 394 I CA -1.021 60.470 61.300 0.319 0.000 1.055 394 I CB 1.821 39.977 38.000 0.260 0.000 1.243 394 I HN 0.663 nan 8.210 nan 0.000 0.425 395 Y N 6.821 127.214 120.300 0.156 0.000 2.464 395 Y HA 0.351 4.901 4.550 0.000 0.000 0.326 395 Y C 0.738 176.684 175.900 0.077 0.000 0.969 395 Y CA -0.700 57.459 58.100 0.098 0.000 1.270 395 Y CB 1.392 39.934 38.460 0.137 0.000 1.103 395 Y HN 0.457 nan 8.280 nan 0.000 0.491 396 L N 1.639 122.933 121.223 0.117 0.000 2.450 396 L HA -0.174 4.166 4.340 0.000 0.000 0.224 396 L C 1.095 178.005 176.870 0.068 0.000 1.149 396 L CA 1.311 56.184 54.840 0.055 0.000 0.816 396 L CB -0.058 41.942 42.059 -0.099 0.000 0.932 396 L HN 0.583 nan 8.230 nan 0.000 0.449 397 N N -0.101 118.665 118.700 0.110 0.000 2.299 397 N HA 0.260 5.000 4.740 0.000 0.000 0.246 397 N C 0.083 175.672 175.510 0.131 0.000 1.254 397 N CA 0.600 53.707 53.050 0.094 0.000 0.879 397 N CB 0.775 39.294 38.487 0.054 0.000 1.214 397 N HN 0.220 nan 8.380 nan 0.000 0.510 398 G N 0.667 109.578 108.800 0.186 0.000 2.746 398 G HA2 -0.074 3.886 3.960 0.000 0.000 0.685 398 G HA3 -0.074 3.886 3.960 0.000 0.000 0.685 398 G C -1.318 173.618 174.900 0.061 0.000 1.350 398 G CA -0.317 44.873 45.100 0.150 0.000 0.837 398 G HN 0.468 nan 8.290 nan 0.000 0.564 399 D N -0.899 119.463 120.400 -0.063 0.000 2.837 399 D HA 0.706 5.346 4.640 0.000 0.000 0.220 399 D C 1.015 177.255 176.300 -0.101 0.000 1.236 399 D CA 1.644 55.492 54.000 -0.252 0.000 0.838 399 D CB 1.245 41.568 40.800 -0.796 0.000 1.647 399 D HN 2.050 nan 8.370 nan 0.000 0.486 400 G N 1.822 110.565 108.800 -0.095 0.000 2.651 400 G HA2 -0.410 3.550 3.960 0.000 0.000 0.315 400 G HA3 -0.410 3.550 3.960 0.000 0.000 0.315 400 G C 1.322 176.204 174.900 -0.029 0.000 1.258 400 G CA 1.706 46.777 45.100 -0.048 0.000 1.002 400 G HN 1.196 nan 8.290 nan 0.000 0.551 401 T N -1.292 113.244 114.554 -0.030 0.000 2.946 401 T HA 0.188 4.538 4.350 0.000 0.000 0.271 401 T C 2.138 176.799 174.700 -0.064 0.000 1.104 401 T CA 1.875 63.949 62.100 -0.044 0.000 1.114 401 T CB -0.341 68.492 68.868 -0.057 0.000 0.867 401 T HN 1.784 nan 8.240 nan 0.000 0.513 402 G N 0.431 109.195 108.800 -0.060 0.000 3.233 402 G HA2 0.415 4.375 3.960 0.000 0.000 0.234 402 G HA3 0.415 4.375 3.960 0.000 0.000 0.234 402 G C 0.703 175.644 174.900 0.069 0.000 1.137 402 G CA -0.262 44.816 45.100 -0.036 0.000 0.763 402 G HN 0.880 nan 8.290 nan 0.000 0.549 403 R N 0.621 121.142 120.500 0.034 0.000 2.488 403 R HA 0.444 4.784 4.340 0.000 0.000 0.317 403 R C 1.594 177.933 176.300 0.065 0.000 0.941 403 R CA 0.648 56.774 56.100 0.044 0.000 1.076 403 R CB -1.140 29.171 30.300 0.019 0.000 0.917 403 R HN 1.493 nan 8.270 nan 0.000 0.407 404 G N 0.992 109.836 108.800 0.074 0.000 2.184 404 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 404 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 404 G C 1.054 175.996 174.900 0.069 0.000 0.975 404 G CA 1.691 46.829 45.100 0.062 0.000 0.642 404 G HN 1.930 nan 8.290 nan 0.000 0.536 405 T N -4.680 109.946 114.554 0.119 0.000 2.980 405 T HA 0.371 4.721 4.350 0.000 0.000 0.252 405 T C 0.625 175.348 174.700 0.039 0.000 0.962 405 T CA 0.719 62.887 62.100 0.113 0.000 0.932 405 T CB 0.561 69.561 68.868 0.222 0.000 1.188 405 T HN 0.595 nan 8.240 nan 0.000 0.500 406 H N -0.138 118.951 119.070 0.031 0.000 2.894 406 H HA 0.567 5.123 4.556 0.000 0.000 0.368 406 H C -1.265 174.108 175.328 0.076 0.000 1.181 406 H CA -1.039 55.033 56.048 0.041 0.000 1.146 406 H CB 2.759 32.540 29.762 0.032 0.000 1.839 406 H HN 0.102 nan 8.280 nan 0.000 0.557 407 L N 1.273 122.633 121.223 0.228 0.000 2.305 407 L HA 0.291 4.631 4.340 0.000 0.000 0.281 407 L C -0.561 176.458 176.870 0.248 0.000 1.085 407 L CA -0.206 54.768 54.840 0.223 0.000 0.813 407 L CB 0.711 42.901 42.059 0.218 0.000 1.157 407 L HN 0.422 nan 8.230 nan 0.000 0.436 408 S N 6.477 122.310 115.700 0.222 0.000 2.456 408 S HA 0.529 4.999 4.470 0.000 0.000 0.316 408 S C -0.633 174.008 174.600 0.070 0.000 1.089 408 S CA -0.519 57.738 58.200 0.095 0.000 1.101 408 S CB 1.346 64.629 63.200 0.138 0.000 0.995 408 S HN 0.566 nan 8.310 nan 0.000 0.468 409 L N 4.342 125.418 121.223 -0.246 0.000 2.333 409 L HA 0.674 5.014 4.340 0.000 0.000 0.280 409 L C -1.785 174.860 176.870 -0.374 0.000 1.004 409 L CA -0.646 54.071 54.840 -0.204 0.000 0.820 409 L CB 0.873 42.632 42.059 -0.500 0.000 1.247 409 L HN 0.573 nan 8.230 nan 0.000 0.416 410 F N 3.244 123.297 119.950 0.171 0.000 2.593 410 F HA 0.437 4.964 4.527 0.000 0.000 0.320 410 F C -0.366 175.603 175.800 0.281 0.000 1.060 410 F CA -0.665 57.462 58.000 0.212 0.000 0.940 410 F CB 1.726 40.827 39.000 0.168 0.000 1.268 410 F HN 0.219 nan 8.300 nan 0.000 0.475 411 F N 1.848 122.025 119.950 0.378 0.000 2.422 411 F HA 0.769 5.296 4.527 0.000 0.000 0.333 411 F C -1.048 174.831 175.800 0.131 0.000 1.095 411 F CA -0.998 57.171 58.000 0.280 0.000 1.038 411 F CB 1.110 40.368 39.000 0.429 0.000 1.156 411 F HN 0.127 nan 8.300 nan 0.000 0.483 412 V N 6.294 125.735 119.914 -0.789 0.000 2.531 412 V HA 0.369 4.489 4.120 0.000 0.000 0.301 412 V C -0.771 174.734 176.094 -0.982 0.000 1.034 412 V CA -0.979 60.923 62.300 -0.663 0.000 0.865 412 V CB 1.454 33.087 31.823 -0.316 0.000 0.995 412 V HN 0.605 nan 8.190 nan 0.000 0.424 413 V N 6.277 125.770 119.914 -0.703 0.000 2.406 413 V HA 0.443 4.564 4.120 0.000 0.000 0.272 413 V C 0.235 176.113 176.094 -0.360 0.000 1.043 413 V CA -0.067 61.913 62.300 -0.533 0.000 0.915 413 V CB 1.234 32.880 31.823 -0.295 0.000 0.988 413 V HN 0.811 nan 8.190 nan 0.000 0.466 414 M N 3.699 123.101 119.600 -0.330 0.000 2.654 414 M HA 0.470 4.950 4.480 0.000 0.000 0.310 414 M C 0.029 176.244 176.300 -0.142 0.000 1.211 414 M CA -0.712 54.425 55.300 -0.270 0.000 0.947 414 M CB 1.584 33.977 32.600 -0.345 0.000 1.647 414 M HN 0.444 nan 8.290 nan 0.000 0.481 415 K N 0.957 121.274 120.400 -0.138 0.000 2.416 415 K HA 0.309 4.629 4.320 0.000 0.000 0.283 415 K C -0.231 176.359 176.600 -0.017 0.000 1.037 415 K CA -0.074 56.166 56.287 -0.077 0.000 0.995 415 K CB 0.461 32.903 32.500 -0.096 0.000 0.938 415 K HN 0.834 nan 8.250 nan 0.000 0.475 416 G N 3.689 112.534 108.800 0.075 0.000 2.491 416 G HA2 0.345 4.305 3.960 0.000 0.000 0.327 416 G HA3 0.345 4.305 3.960 0.000 0.000 0.327 416 G C -2.099 172.872 174.900 0.118 0.000 1.189 416 G CA -1.396 43.781 45.100 0.127 0.000 0.956 416 G HN 0.509 nan 8.290 nan 0.000 0.491 417 P HA 0.070 nan 4.420 nan 0.000 0.236 417 P C 0.689 178.053 177.300 0.106 0.000 1.177 417 P CA 0.604 63.770 63.100 0.110 0.000 0.773 417 P CB 0.446 32.222 31.700 0.125 0.000 0.878 418 N N -1.136 117.642 118.700 0.130 0.000 2.194 418 N HA 0.027 4.767 4.740 0.000 0.000 0.231 418 N C 0.332 175.910 175.510 0.114 0.000 1.247 418 N CA -0.020 53.091 53.050 0.102 0.000 0.884 418 N CB 0.250 38.804 38.487 0.111 0.000 1.146 418 N HN -0.028 nan 8.380 nan 0.000 0.516 419 D N 1.934 122.444 120.400 0.183 0.000 2.203 419 D HA -0.159 4.481 4.640 0.000 0.000 0.199 419 D C 1.807 178.326 176.300 0.365 0.000 0.997 419 D CA 1.010 55.223 54.000 0.354 0.000 0.863 419 D CB 0.049 41.051 40.800 0.337 0.000 0.928 419 D HN 0.307 nan 8.370 nan 0.000 0.458 420 A N 0.157 123.090 122.820 0.188 0.000 2.070 420 A HA -0.073 4.247 4.320 0.000 0.000 0.220 420 A C 2.174 179.835 177.584 0.127 0.000 1.159 420 A CA 0.683 52.811 52.037 0.152 0.000 0.656 420 A CB -0.470 18.576 19.000 0.077 0.000 0.800 420 A HN 0.269 nan 8.150 nan 0.000 0.453 421 L N -0.716 120.556 121.223 0.081 0.000 2.591 421 L HA 0.150 4.490 4.340 0.000 0.000 0.228 421 L C -0.351 176.505 176.870 -0.022 0.000 1.133 421 L CA -0.359 54.494 54.840 0.022 0.000 0.880 421 L CB -0.211 41.841 42.059 -0.012 0.000 1.033 421 L HN 0.189 nan 8.230 nan 0.000 0.450 422 L N 0.046 121.252 121.223 -0.028 0.000 2.352 422 L HA 0.532 4.873 4.340 0.000 0.000 0.269 422 L C 0.734 177.464 176.870 -0.233 0.000 1.034 422 L CA -0.180 54.502 54.840 -0.263 0.000 0.806 422 L CB 0.883 42.545 42.059 -0.662 0.000 1.244 422 L HN -0.036 nan 8.230 nan 0.000 0.447 423 R N 0.701 121.038 120.500 -0.271 0.000 2.357 423 R HA 0.562 4.902 4.340 0.000 0.000 0.296 423 R C -1.395 174.732 176.300 -0.289 0.000 1.052 423 R CA -0.326 55.695 56.100 -0.131 0.000 0.988 423 R CB -0.037 30.238 30.300 -0.042 0.000 1.025 423 R HN 0.634 nan 8.270 nan 0.000 0.469 424 W N 1.824 123.237 121.300 0.188 0.000 2.864 424 W HA 0.595 5.255 4.660 0.000 0.000 0.343 424 W C -1.554 175.052 176.519 0.144 0.000 1.109 424 W CA -1.704 55.767 57.345 0.211 0.000 1.192 424 W CB 1.521 31.099 29.460 0.197 0.000 1.426 424 W HN 0.674 nan 8.180 nan 0.000 0.529 425 P HA 0.172 nan 4.420 nan 0.000 0.274 425 P C -0.985 176.553 177.300 0.398 0.000 1.256 425 P CA -0.355 63.076 63.100 0.552 0.000 0.795 425 P CB 0.797 32.740 31.700 0.404 0.000 1.038 426 F N 1.952 122.126 119.950 0.374 0.000 2.571 426 F HA 0.096 4.623 4.527 0.000 0.000 0.384 426 F C 0.773 176.564 175.800 -0.014 0.000 1.058 426 F CA 0.206 58.218 58.000 0.019 0.000 1.200 426 F CB -0.017 39.121 39.000 0.230 0.000 1.077 426 F HN 0.264 nan 8.300 nan 0.000 0.558 427 N N 4.033 122.338 118.700 -0.659 0.000 2.571 427 N HA 0.110 4.850 4.740 0.000 0.000 0.298 427 N C -1.327 173.819 175.510 -0.608 0.000 1.671 427 N CA -0.262 52.498 53.050 -0.482 0.000 0.900 427 N CB 0.025 38.367 38.487 -0.241 0.000 1.365 427 N HN 0.546 nan 8.380 nan 0.000 0.493 428 Q N 0.941 120.109 119.800 -1.055 0.000 2.257 428 Q HA 0.253 4.594 4.340 0.000 0.000 0.255 428 Q C -0.570 175.191 176.000 -0.399 0.000 0.920 428 Q CA -0.383 54.989 55.803 -0.719 0.000 0.927 428 Q CB 1.264 29.448 28.738 -0.922 0.000 1.229 428 Q HN 0.207 nan 8.270 nan 0.000 0.433 429 K N 1.570 121.807 120.400 -0.272 0.000 2.448 429 K HA 0.219 4.539 4.320 0.000 0.000 0.278 429 K C -1.056 175.352 176.600 -0.320 0.000 1.009 429 K CA -0.037 56.100 56.287 -0.251 0.000 0.995 429 K CB 0.411 32.804 32.500 -0.179 0.000 0.917 429 K HN 0.397 nan 8.250 nan 0.000 0.481 430 V N 3.551 123.124 119.914 -0.569 0.000 2.540 430 V HA 0.272 4.392 4.120 0.000 0.000 0.302 430 V C -0.559 175.158 176.094 -0.628 0.000 1.035 430 V CA -0.810 61.077 62.300 -0.688 0.000 0.873 430 V CB 2.017 33.164 31.823 -1.127 0.000 0.992 430 V HN 0.883 nan 8.190 nan 0.000 0.428 431 T N 6.257 120.630 114.554 -0.302 0.000 2.807 431 T HA 0.732 5.083 4.350 0.000 0.000 0.279 431 T C -0.587 174.087 174.700 -0.042 0.000 0.993 431 T CA -0.338 61.674 62.100 -0.147 0.000 0.970 431 T CB 1.116 69.946 68.868 -0.063 0.000 0.950 431 T HN 0.366 nan 8.240 nan 0.000 0.441 432 L N 3.625 124.881 121.223 0.054 0.000 2.365 432 L HA 0.720 5.060 4.340 0.000 0.000 0.273 432 L C -0.454 176.582 176.870 0.276 0.000 1.000 432 L CA -0.775 54.124 54.840 0.099 0.000 0.819 432 L CB 1.826 43.874 42.059 -0.018 0.000 1.284 432 L HN 0.446 nan 8.230 nan 0.000 0.418 433 M N 3.713 123.462 119.600 0.248 0.000 2.550 433 M HA 0.485 4.965 4.480 0.000 0.000 0.292 433 M C -1.604 174.915 176.300 0.366 0.000 1.221 433 M CA -0.699 54.820 55.300 0.366 0.000 0.873 433 M CB 3.172 35.858 32.600 0.144 0.000 1.727 433 M HN 0.308 nan 8.290 nan 0.000 0.459 434 L N 3.343 124.818 121.223 0.421 0.000 2.342 434 L HA 0.569 4.909 4.340 0.000 0.000 0.276 434 L C -1.565 175.508 176.870 0.338 0.000 0.997 434 L CA -0.260 54.788 54.840 0.346 0.000 0.838 434 L CB 1.012 43.269 42.059 0.330 0.000 1.224 434 L HN 0.629 nan 8.230 nan 0.000 0.416 435 L N 4.069 125.448 121.223 0.260 0.000 2.360 435 L HA 0.259 4.600 4.340 0.000 0.000 0.276 435 L C 0.092 177.170 176.870 0.346 0.000 1.121 435 L CA -0.351 54.627 54.840 0.230 0.000 0.845 435 L CB 0.567 42.620 42.059 -0.011 0.000 1.143 435 L HN 0.602 nan 8.230 nan 0.000 0.452 436 D N 3.255 123.919 120.400 0.440 0.000 2.339 436 D HA 0.008 4.648 4.640 0.000 0.000 0.256 436 D C 0.860 177.116 176.300 -0.074 0.000 1.214 436 D CA 0.112 54.017 54.000 -0.158 0.000 0.877 436 D CB 1.101 41.668 40.800 -0.388 0.000 1.111 436 D HN 0.481 nan 8.370 nan 0.000 0.478 437 Q N 2.634 122.360 119.800 -0.124 0.000 2.439 437 Q HA -0.095 4.245 4.340 0.000 0.000 0.211 437 Q C 0.581 176.514 176.000 -0.112 0.000 0.978 437 Q CA 0.632 56.378 55.803 -0.095 0.000 0.897 437 Q CB 0.227 28.935 28.738 -0.050 0.000 0.956 437 Q HN 0.458 nan 8.270 nan 0.000 0.483 438 N N 0.505 119.112 118.700 -0.155 0.000 2.299 438 N HA -0.042 4.698 4.740 0.000 0.000 0.187 438 N C -0.033 175.392 175.510 -0.142 0.000 1.099 438 N CA 0.190 53.157 53.050 -0.139 0.000 0.867 438 N CB 0.276 38.671 38.487 -0.154 0.000 0.974 438 N HN 0.184 nan 8.380 nan 0.000 0.477 439 N N -0.490 118.115 118.700 -0.157 0.000 2.747 439 N HA -0.265 4.475 4.740 0.000 0.000 0.249 439 N C 0.895 176.220 175.510 -0.307 0.000 1.107 439 N CA 1.139 54.072 53.050 -0.195 0.000 0.707 439 N CB -1.066 37.386 38.487 -0.058 0.000 1.054 439 N HN 0.431 nan 8.380 nan 0.000 0.555 440 R N -0.721 119.588 120.500 -0.318 0.000 2.074 440 R HA 0.564 4.904 4.340 0.000 0.000 0.218 440 R C 1.247 177.381 176.300 -0.277 0.000 1.137 440 R CA 1.841 57.793 56.100 -0.246 0.000 0.998 440 R CB -0.766 29.424 30.300 -0.184 0.000 0.895 440 R HN 0.794 nan 8.270 nan 0.000 0.442 441 E N 2.007 122.019 120.200 -0.313 0.000 2.409 441 E HA 0.503 4.853 4.350 0.000 0.000 0.259 441 E C -1.345 175.194 176.600 -0.101 0.000 0.932 441 E CA -0.777 55.509 56.400 -0.190 0.000 0.809 441 E CB 0.098 29.763 29.700 -0.058 0.000 1.341 441 E HN 0.601 nan 8.360 nan 0.000 0.405 442 H N 0.117 119.234 119.070 0.079 0.000 2.551 442 H HA 0.501 5.057 4.556 0.000 0.000 0.358 442 H C 0.317 175.729 175.328 0.140 0.000 1.151 442 H CA -0.757 55.384 56.048 0.155 0.000 1.374 442 H CB 1.770 31.591 29.762 0.099 0.000 1.473 442 H HN 0.369 nan 8.280 nan 0.000 0.574 443 V N 3.879 123.957 119.914 0.274 0.000 2.465 443 V HA 0.278 4.398 4.120 0.000 0.000 0.279 443 V C 0.547 176.646 176.094 0.008 0.000 1.045 443 V CA -0.208 62.081 62.300 -0.019 0.000 0.938 443 V CB 0.987 32.656 31.823 -0.257 0.000 0.986 443 V HN 0.579 nan 8.190 nan 0.000 0.467 444 I N 3.247 123.773 120.570 -0.073 0.000 3.004 444 I HA 0.697 4.867 4.170 0.000 0.000 0.305 444 I C -1.980 174.183 176.117 0.076 0.000 1.312 444 I CA -0.261 61.092 61.300 0.088 0.000 0.992 444 I CB 2.603 40.676 38.000 0.122 0.000 1.282 444 I HN 0.678 nan 8.210 nan 0.000 0.449 445 D N 3.616 124.168 120.400 0.252 0.000 2.622 445 D HA 0.845 5.485 4.640 0.000 0.000 0.255 445 D C -1.831 174.585 176.300 0.193 0.000 1.246 445 D CA -0.028 54.109 54.000 0.229 0.000 0.795 445 D CB 2.572 43.574 40.800 0.336 0.000 1.369 445 D HN 0.893 nan 8.370 nan 0.000 0.425 446 A N 0.500 123.406 122.820 0.143 0.000 2.606 446 A HA 0.845 5.165 4.320 0.000 0.000 0.293 446 A C -1.756 175.885 177.584 0.096 0.000 1.082 446 A CA -0.680 51.354 52.037 -0.005 0.000 0.685 446 A CB 1.106 20.080 19.000 -0.043 0.000 1.284 446 A HN 0.727 nan 8.150 nan 0.000 0.408 447 F N -1.539 118.417 119.950 0.009 0.000 2.741 447 F HA 0.792 5.319 4.527 0.000 0.000 0.311 447 F C -0.900 174.865 175.800 -0.059 0.000 1.149 447 F CA -1.023 56.971 58.000 -0.010 0.000 0.930 447 F CB 1.017 40.028 39.000 0.019 0.000 1.312 447 F HN 0.609 nan 8.300 nan 0.000 0.450 448 R N 1.211 121.859 120.500 0.248 0.000 2.474 448 R HA 0.595 4.935 4.340 0.000 0.000 0.295 448 R C -2.708 173.656 176.300 0.107 0.000 0.980 448 R CA -1.755 54.392 56.100 0.078 0.000 0.934 448 R CB 1.511 31.802 30.300 -0.016 0.000 1.101 448 R HN 0.381 nan 8.270 nan 0.000 0.469 449 P HA -0.094 nan 4.420 nan 0.000 0.267 449 P C -0.826 176.206 177.300 -0.447 0.000 1.200 449 P CA 0.054 62.773 63.100 -0.636 0.000 0.772 449 P CB 0.469 31.634 31.700 -0.890 0.000 0.855 450 D N 2.702 122.835 120.400 -0.446 0.000 2.422 450 D HA 0.012 4.652 4.640 0.000 0.000 0.227 450 D C 1.059 177.359 176.300 -0.000 0.000 1.190 450 D CA -0.107 53.840 54.000 -0.088 0.000 0.905 450 D CB 0.364 41.206 40.800 0.070 0.000 1.034 450 D HN -0.062 nan 8.370 nan 0.000 0.507 451 V N 3.356 123.262 119.914 -0.013 0.000 2.660 451 V HA -0.264 3.856 4.120 0.000 0.000 0.257 451 V C 2.430 178.608 176.094 0.140 0.000 1.088 451 V CA 2.387 64.730 62.300 0.072 0.000 1.106 451 V CB -1.008 30.838 31.823 0.038 0.000 0.686 451 V HN 0.740 nan 8.190 nan 0.000 0.481 452 T N -3.946 110.679 114.554 0.120 0.000 3.065 452 T HA 0.062 4.412 4.350 0.000 0.000 0.252 452 T C 1.060 175.845 174.700 0.142 0.000 1.099 452 T CA 0.696 62.864 62.100 0.114 0.000 1.063 452 T CB 0.096 69.010 68.868 0.077 0.000 0.948 452 T HN 0.338 nan 8.240 nan 0.000 0.506 453 S N 1.543 117.370 115.700 0.211 0.000 2.580 453 S HA 0.307 4.777 4.470 0.000 0.000 0.274 453 S C 1.625 176.339 174.600 0.190 0.000 1.329 453 S CA -0.069 58.259 58.200 0.214 0.000 1.036 453 S CB 0.897 64.280 63.200 0.306 0.000 0.919 453 S HN 0.567 nan 8.310 nan 0.000 0.515 454 S N 3.080 118.832 115.700 0.087 0.000 2.474 454 S HA -0.054 4.416 4.470 0.000 0.000 0.235 454 S C 1.704 176.282 174.600 -0.038 0.000 0.997 454 S CA 1.043 59.260 58.200 0.028 0.000 0.949 454 S CB -0.408 62.787 63.200 -0.009 0.000 0.766 454 S HN 0.592 nan 8.310 nan 0.000 0.517 455 S N 1.107 116.747 115.700 -0.100 0.000 2.423 455 S HA 0.137 4.607 4.470 0.000 0.000 0.231 455 S C 0.623 174.863 174.600 -0.599 0.000 1.014 455 S CA 0.910 58.868 58.200 -0.402 0.000 0.965 455 S CB -0.394 62.446 63.200 -0.600 0.000 0.785 455 S HN 0.712 nan 8.310 nan 0.000 0.495 456 F N 1.016 121.068 119.950 0.171 0.000 2.639 456 F HA 0.354 4.881 4.527 0.000 0.000 0.302 456 F C 0.901 176.909 175.800 0.346 0.000 1.097 456 F CA -0.491 57.688 58.000 0.298 0.000 1.294 456 F CB 0.124 39.345 39.000 0.369 0.000 1.027 456 F HN -0.042 nan 8.300 nan 0.000 0.550 457 Q N 0.788 120.735 119.800 0.244 0.000 2.249 457 Q HA 0.227 4.567 4.340 0.000 0.000 0.226 457 Q C 0.354 176.247 176.000 -0.180 0.000 0.983 457 Q CA -0.713 55.178 55.803 0.147 0.000 0.930 457 Q CB 0.766 29.530 28.738 0.043 0.000 1.193 457 Q HN 0.243 nan 8.270 nan 0.000 0.508 458 R N 1.552 121.707 120.500 -0.575 0.000 2.502 458 R HA 0.083 4.423 4.340 0.000 0.000 0.292 458 R C -2.101 173.791 176.300 -0.681 0.000 0.998 458 R CA -1.011 54.264 56.100 -1.376 0.000 1.056 458 R CB -0.146 29.351 30.300 -1.338 0.000 0.939 458 R HN 0.242 nan 8.270 nan 0.000 0.411 459 P HA -0.076 nan 4.420 nan 0.000 0.265 459 P C -0.264 176.888 177.300 -0.248 0.000 1.193 459 P CA -0.074 62.836 63.100 -0.318 0.000 0.765 459 P CB 0.965 32.518 31.700 -0.245 0.000 0.823 460 V N 2.213 122.018 119.914 -0.182 0.000 3.455 460 V HA 0.091 4.211 4.120 0.000 0.000 0.250 460 V C 0.739 176.763 176.094 -0.116 0.000 1.230 460 V CA 0.931 63.148 62.300 -0.138 0.000 1.105 460 V CB -0.400 31.355 31.823 -0.114 0.000 0.850 460 V HN 0.512 nan 8.190 nan 0.000 0.461 461 N N 0.146 118.771 118.700 -0.125 0.000 2.563 461 N HA 0.156 4.896 4.740 0.000 0.000 0.288 461 N C 0.665 176.094 175.510 -0.135 0.000 1.246 461 N CA -0.296 52.684 53.050 -0.116 0.000 0.946 461 N CB 0.930 39.351 38.487 -0.111 0.000 1.213 461 N HN -0.007 nan 8.380 nan 0.000 0.578 462 D N 0.198 120.514 120.400 -0.139 0.000 2.218 462 D HA -0.070 4.570 4.640 0.000 0.000 0.204 462 D C -0.341 175.831 176.300 -0.214 0.000 0.976 462 D CA 1.337 55.238 54.000 -0.166 0.000 0.853 462 D CB 0.373 41.069 40.800 -0.173 0.000 0.939 462 D HN 0.380 nan 8.370 nan 0.000 0.481 463 M N 0.469 119.941 119.600 -0.213 0.000 2.365 463 M HA 0.222 4.702 4.480 0.000 0.000 0.287 463 M C -0.861 175.327 176.300 -0.188 0.000 1.154 463 M CA -0.892 54.265 55.300 -0.239 0.000 0.941 463 M CB 2.265 34.682 32.600 -0.304 0.000 1.704 463 M HN -0.327 nan 8.290 nan 0.000 0.479 464 N N 1.458 120.036 118.700 -0.204 0.000 2.347 464 N HA 0.400 5.140 4.740 0.000 0.000 0.253 464 N C -0.417 174.995 175.510 -0.162 0.000 1.274 464 N CA -0.282 52.657 53.050 -0.186 0.000 0.941 464 N CB 0.697 39.049 38.487 -0.225 0.000 1.200 464 N HN 0.523 nan 8.380 nan 0.000 0.514 465 I N 1.116 121.598 120.570 -0.147 0.000 2.618 465 I HA 0.019 4.189 4.170 0.000 0.000 0.284 465 I C 1.009 177.032 176.117 -0.157 0.000 1.146 465 I CA -0.419 60.805 61.300 -0.127 0.000 1.425 465 I CB -0.756 37.178 38.000 -0.109 0.000 1.383 465 I HN 0.420 nan 8.210 nan 0.000 0.562 466 A N 6.250 128.992 122.820 -0.131 0.000 2.386 466 A HA 0.562 4.882 4.320 0.000 0.000 0.248 466 A C 0.287 177.853 177.584 -0.030 0.000 1.082 466 A CA -0.202 51.784 52.037 -0.085 0.000 0.789 466 A CB 0.356 19.338 19.000 -0.031 0.000 1.025 466 A HN 0.853 nan 8.150 nan 0.000 0.490 467 S N -0.036 115.777 115.700 0.189 0.000 2.541 467 S HA 0.885 5.355 4.470 0.000 0.000 0.271 467 S C -0.050 174.807 174.600 0.427 0.000 1.133 467 S CA 0.042 58.442 58.200 0.332 0.000 0.876 467 S CB 1.526 64.819 63.200 0.154 0.000 1.105 467 S HN 2.296 nan 8.310 nan 0.000 0.470 468 G N 0.024 109.002 108.800 0.297 0.000 2.570 468 G HA2 0.299 4.259 3.960 0.000 0.000 0.072 468 G HA3 0.299 4.259 3.960 0.000 0.000 0.072 468 G C -1.434 173.354 174.900 -0.188 0.000 1.030 468 G CA 0.221 45.309 45.100 -0.021 0.000 1.277 468 G HN 1.256 nan 8.290 nan 0.000 0.559 469 C N 3.202 122.278 119.300 -0.374 0.000 2.409 469 C HA 0.498 4.959 4.460 0.000 0.000 0.297 469 C C -0.884 173.858 174.990 -0.412 0.000 1.083 469 C CA -0.768 58.111 59.018 -0.233 0.000 1.515 469 C CB 1.227 29.042 27.740 0.126 0.000 1.869 469 C HN 0.546 nan 8.230 nan 0.000 0.413 470 P HA -0.097 nan 4.420 nan 0.000 0.222 470 P C 0.528 177.753 177.300 -0.125 0.000 1.147 470 P CA 1.289 64.275 63.100 -0.191 0.000 0.790 470 P CB 0.406 32.102 31.700 -0.008 0.000 0.780 471 L N -1.775 119.369 121.223 -0.131 0.000 3.062 471 L HA 0.246 4.586 4.340 0.000 0.000 0.255 471 L C 1.695 178.593 176.870 0.047 0.000 1.274 471 L CA -0.572 54.134 54.840 -0.223 0.000 1.047 471 L CB -0.555 41.290 42.059 -0.357 0.000 1.402 471 L HN -0.208 nan 8.230 nan 0.000 0.550 472 F N 0.923 120.855 119.950 -0.031 0.000 2.065 472 F HA -0.206 4.321 4.527 0.000 0.000 0.298 472 F C 1.027 176.870 175.800 0.071 0.000 1.112 472 F CA 0.951 58.960 58.000 0.015 0.000 1.212 472 F CB 0.188 39.182 39.000 -0.010 0.000 0.975 472 F HN 0.266 nan 8.300 nan 0.000 0.476 473 C N 1.087 120.458 119.300 0.117 0.000 2.642 473 C HA 0.480 4.940 4.460 0.000 0.000 0.344 473 C C -2.758 172.201 174.990 -0.053 0.000 1.110 473 C CA -1.867 57.114 59.018 -0.062 0.000 1.298 473 C CB 0.950 28.616 27.740 -0.125 0.000 1.827 473 C HN 0.065 nan 8.230 nan 0.000 0.467 474 P HA 0.100 nan 4.420 nan 0.000 0.271 474 P C 0.803 177.944 177.300 -0.265 0.000 1.226 474 P CA 0.162 62.935 63.100 -0.544 0.000 0.765 474 P CB 0.805 32.252 31.700 -0.422 0.000 0.835 475 V N 2.922 122.713 119.914 -0.205 0.000 2.380 475 V HA -0.300 3.820 4.120 0.000 0.000 0.251 475 V C 2.300 178.360 176.094 -0.057 0.000 1.063 475 V CA 2.737 64.996 62.300 -0.069 0.000 1.055 475 V CB -1.450 30.358 31.823 -0.025 0.000 0.657 475 V HN 0.683 nan 8.190 nan 0.000 0.455 476 S N -0.137 115.511 115.700 -0.087 0.000 2.370 476 S HA -0.298 4.172 4.470 0.000 0.000 0.226 476 S C 1.850 176.424 174.600 -0.044 0.000 1.033 476 S CA 1.807 59.975 58.200 -0.054 0.000 1.011 476 S CB -0.339 62.824 63.200 -0.062 0.000 0.852 476 S HN 0.664 nan 8.310 nan 0.000 0.457 477 K N 1.238 121.589 120.400 -0.082 0.000 1.992 477 K HA -0.134 4.186 4.320 0.000 0.000 0.225 477 K C 1.420 178.000 176.600 -0.033 0.000 1.020 477 K CA 1.550 57.795 56.287 -0.070 0.000 1.042 477 K CB -0.471 31.937 32.500 -0.152 0.000 0.772 477 K HN 0.580 nan 8.250 nan 0.000 0.444 478 M N -0.601 118.911 119.600 -0.146 0.000 1.675 478 M HA 0.206 4.686 4.480 0.000 0.000 0.143 478 M C 1.046 177.360 176.300 0.022 0.000 1.189 478 M CA 1.673 56.952 55.300 -0.035 0.000 0.675 478 M CB -0.640 31.771 32.600 -0.315 0.000 0.986 478 M HN 0.739 nan 8.290 nan 0.000 0.353 479 E N -1.635 118.594 120.200 0.049 0.000 4.234 479 E HA -0.255 4.095 4.350 0.000 0.000 0.187 479 E C 1.614 178.279 176.600 0.107 0.000 1.237 479 E CA 3.219 59.700 56.400 0.134 0.000 2.362 479 E CB -2.645 27.157 29.700 0.170 0.000 1.813 479 E HN 1.597 nan 8.360 nan 0.000 0.402 480 A N 1.506 124.369 122.820 0.073 0.000 2.279 480 A HA 0.390 4.710 4.320 0.000 0.000 0.190 480 A C 2.367 179.983 177.584 0.053 0.000 1.210 480 A CA 4.001 56.071 52.037 0.055 0.000 0.768 480 A CB -1.219 17.802 19.000 0.035 0.000 0.887 480 A HN 2.026 nan 8.150 nan 0.000 0.530 481 K N -1.627 118.801 120.400 0.046 0.000 3.290 481 K HA 0.502 4.822 4.320 0.000 0.000 0.271 481 K C 0.556 177.190 176.600 0.056 0.000 1.071 481 K CA 0.620 56.930 56.287 0.038 0.000 1.609 481 K CB -1.148 31.368 32.500 0.026 0.000 2.191 481 K HN 1.014 nan 8.250 nan 0.000 0.698 482 N N -2.248 116.480 118.700 0.046 0.000 6.535 482 N HA -0.181 4.559 4.740 0.000 0.000 0.409 482 N C 0.097 175.600 175.510 -0.012 0.000 0.975 482 N CA 1.296 54.378 53.050 0.054 0.000 1.813 482 N CB -0.915 37.706 38.487 0.224 0.000 0.751 482 N HN 0.891 nan 8.380 nan 0.000 0.467 483 S N -2.182 113.434 115.700 -0.141 0.000 2.664 483 S HA 0.293 4.763 4.470 0.000 0.000 0.245 483 S C 0.513 174.973 174.600 -0.233 0.000 1.019 483 S CA -0.448 57.641 58.200 -0.185 0.000 0.996 483 S CB -0.169 62.901 63.200 -0.217 0.000 0.878 483 S HN 0.542 nan 8.310 nan 0.000 0.493 484 Y N 1.242 121.515 120.300 -0.045 0.000 2.337 484 Y HA 0.255 4.805 4.550 0.000 0.000 0.293 484 Y C 1.001 176.835 175.900 -0.110 0.000 1.123 484 Y CA 0.084 58.154 58.100 -0.050 0.000 1.201 484 Y CB 0.056 38.480 38.460 -0.060 0.000 1.011 484 Y HN 0.175 nan 8.280 nan 0.000 0.545 485 V N 1.903 121.808 119.914 -0.015 0.000 2.370 485 V HA 0.405 4.525 4.120 0.000 0.000 0.279 485 V C -0.278 175.781 176.094 -0.058 0.000 1.029 485 V CA -0.787 61.421 62.300 -0.153 0.000 0.870 485 V CB 1.340 33.015 31.823 -0.247 0.000 0.984 485 V HN 0.107 nan 8.190 nan 0.000 0.451 486 R N 3.165 123.645 120.500 -0.034 0.000 2.604 486 R HA 0.351 4.691 4.340 0.000 0.000 0.281 486 R C -0.848 175.460 176.300 0.012 0.000 1.020 486 R CA -0.522 55.581 56.100 0.004 0.000 0.899 486 R CB 1.306 31.624 30.300 0.030 0.000 1.205 486 R HN 0.809 nan 8.270 nan 0.000 0.450 487 D N 3.166 123.575 120.400 0.015 0.000 2.701 487 D HA -0.227 4.413 4.640 0.000 0.000 0.235 487 D C -0.548 175.761 176.300 0.015 0.000 1.155 487 D CA 1.895 55.906 54.000 0.018 0.000 0.649 487 D CB -0.746 40.069 40.800 0.025 0.000 1.050 487 D HN 0.936 nan 8.370 nan 0.000 0.425 488 D N -1.636 118.777 120.400 0.022 0.000 2.689 488 D HA -0.174 4.466 4.640 0.000 0.000 0.237 488 D C -0.620 175.702 176.300 0.037 0.000 1.148 488 D CA 1.456 55.489 54.000 0.056 0.000 0.656 488 D CB -0.793 40.046 40.800 0.065 0.000 1.050 488 D HN 0.723 nan 8.370 nan 0.000 0.426 489 A N -0.170 122.616 122.820 -0.056 0.000 2.612 489 A HA 0.738 5.058 4.320 0.000 0.000 0.293 489 A C -0.477 176.948 177.584 -0.264 0.000 1.075 489 A CA -0.457 51.490 52.037 -0.150 0.000 0.680 489 A CB 1.199 20.085 19.000 -0.190 0.000 1.279 489 A HN 0.736 nan 8.150 nan 0.000 0.411 490 I N -2.561 117.791 120.570 -0.362 0.000 3.042 490 I HA 0.923 5.093 4.170 0.000 0.000 0.310 490 I C -1.627 174.277 176.117 -0.355 0.000 1.117 490 I CA -1.110 60.028 61.300 -0.271 0.000 1.003 490 I CB 2.198 39.993 38.000 -0.342 0.000 1.228 490 I HN 0.418 nan 8.210 nan 0.000 0.443 491 F N 3.837 123.725 119.950 -0.104 0.000 2.493 491 F HA 0.605 5.132 4.527 0.000 0.000 0.329 491 F C -0.267 175.506 175.800 -0.045 0.000 1.126 491 F CA -0.730 57.218 58.000 -0.087 0.000 0.937 491 F CB 1.852 40.814 39.000 -0.063 0.000 1.146 491 F HN 0.158 nan 8.300 nan 0.000 0.442 492 I N 3.128 123.769 120.570 0.117 0.000 2.412 492 I HA 0.396 4.566 4.170 0.000 0.000 0.296 492 I C -0.409 175.805 176.117 0.161 0.000 0.987 492 I CA -0.835 60.553 61.300 0.146 0.000 1.180 492 I CB 1.847 39.950 38.000 0.172 0.000 1.340 492 I HN 0.579 nan 8.210 nan 0.000 0.455 493 K N 4.386 124.860 120.400 0.124 0.000 2.378 493 K HA 0.831 5.151 4.320 0.000 0.000 0.252 493 K C -1.427 175.222 176.600 0.081 0.000 0.931 493 K CA -0.504 55.822 56.287 0.065 0.000 0.794 493 K CB 2.426 34.927 32.500 0.000 0.000 1.181 493 K HN 0.759 nan 8.250 nan 0.000 0.425 494 A N 4.713 127.567 122.820 0.057 0.000 2.371 494 A HA 0.697 5.017 4.320 0.000 0.000 0.311 494 A C -1.100 176.497 177.584 0.021 0.000 1.068 494 A CA -0.840 51.236 52.037 0.065 0.000 0.744 494 A CB 0.715 19.796 19.000 0.136 0.000 1.239 494 A HN 0.704 nan 8.150 nan 0.000 0.435 495 I N 2.607 123.198 120.570 0.034 0.000 2.468 495 I HA 0.321 4.491 4.170 0.000 0.000 0.285 495 I C -0.953 175.183 176.117 0.032 0.000 1.039 495 I CA -0.797 60.524 61.300 0.036 0.000 1.074 495 I CB 2.026 40.031 38.000 0.008 0.000 1.228 495 I HN 0.295 nan 8.210 nan 0.000 0.436 496 V N 4.984 124.966 119.914 0.114 0.000 2.350 496 V HA 0.162 4.282 4.120 0.000 0.000 0.276 496 V C 0.295 176.421 176.094 0.054 0.000 1.028 496 V CA -0.590 61.764 62.300 0.090 0.000 0.860 496 V CB 1.477 33.457 31.823 0.263 0.000 0.990 496 V HN 0.692 nan 8.190 nan 0.000 0.453 497 D N 4.233 124.616 120.400 -0.028 0.000 2.493 497 D HA 0.041 4.682 4.640 0.000 0.000 0.240 497 D C 0.572 176.857 176.300 -0.024 0.000 1.142 497 D CA 0.121 54.100 54.000 -0.035 0.000 0.872 497 D CB 1.201 41.953 40.800 -0.080 0.000 1.173 497 D HN 0.505 nan 8.370 nan 0.000 0.467 498 L N 3.204 124.430 121.223 0.006 0.000 2.685 498 L HA 0.073 4.413 4.340 0.000 0.000 0.233 498 L C 0.914 177.781 176.870 -0.005 0.000 1.173 498 L CA -0.147 54.705 54.840 0.021 0.000 0.961 498 L CB -0.018 42.077 42.059 0.059 0.000 1.217 498 L HN 0.261 nan 8.230 nan 0.000 0.478 499 T N 1.319 115.854 114.554 -0.032 0.000 2.792 499 T HA 0.247 4.597 4.350 0.000 0.000 0.286 499 T C 1.199 175.871 174.700 -0.046 0.000 0.970 499 T CA 1.192 63.271 62.100 -0.036 0.000 1.187 499 T CB 0.585 69.424 68.868 -0.047 0.000 0.915 499 T HN 0.670 nan 8.240 nan 0.000 0.529 500 G N 2.949 111.734 108.800 -0.026 0.000 2.176 500 G HA2 -0.175 3.785 3.960 0.000 0.000 0.232 500 G HA3 -0.175 3.785 3.960 0.000 0.000 0.232 500 G C 0.021 174.917 174.900 -0.008 0.000 0.986 500 G CA -0.300 44.785 45.100 -0.025 0.000 0.643 500 G HN 0.629 nan 8.290 nan 0.000 0.522 501 L N 0.000 121.228 121.223 0.009 0.000 2.949 501 L HA 0.000 4.340 4.340 0.000 0.000 0.249 501 L CA 0.000 54.862 54.840 0.037 0.000 0.813 501 L CB 0.000 42.104 42.059 0.075 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502