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 1ca4_1_B 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 0.000 177.588 177.584 0.007 0.000 1.274 334 A CA 0.000 52.040 52.037 0.004 0.000 0.836 334 A CB 0.000 19.003 19.000 0.004 0.000 0.831 335 M N 0.267 119.872 119.600 0.007 0.000 2.065 335 M HA 0.317 4.797 4.480 -0.000 0.000 0.259 335 M C 2.477 178.784 176.300 0.011 0.000 1.069 335 M CA 3.145 58.450 55.300 0.009 0.000 1.110 335 M CB -2.234 30.372 32.600 0.009 0.000 1.328 335 M HN 1.677 nan 8.290 nan 0.000 0.405 336 A N 0.763 123.589 122.820 0.010 0.000 1.972 336 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 336 A C 2.025 179.616 177.584 0.011 0.000 1.169 336 A CA 2.419 54.463 52.037 0.011 0.000 0.635 336 A CB -1.914 17.092 19.000 0.009 0.000 0.810 336 A HN 0.898 nan 8.150 nan 0.000 0.446 337 D N -0.449 119.956 120.400 0.008 0.000 2.183 337 D HA 0.036 4.676 4.640 -0.000 0.000 0.203 337 D C 1.917 178.224 176.300 0.011 0.000 0.969 337 D CA 1.443 55.448 54.000 0.007 0.000 0.842 337 D CB -0.381 40.422 40.800 0.003 0.000 0.957 337 D HN 0.343 nan 8.370 nan 0.000 0.484 338 L N 0.579 121.810 121.223 0.012 0.000 2.072 338 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 338 L C 2.901 179.783 176.870 0.020 0.000 1.079 338 L CA 2.763 57.613 54.840 0.016 0.000 0.752 338 L CB -0.767 41.301 42.059 0.015 0.000 0.906 338 L HN 0.371 nan 8.230 nan 0.000 0.436 339 E N -0.736 119.476 120.200 0.020 0.000 2.085 339 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 339 E C 2.135 178.752 176.600 0.029 0.000 0.994 339 E CA 2.324 58.739 56.400 0.025 0.000 0.801 339 E CB -1.392 28.322 29.700 0.023 0.000 0.743 339 E HN 0.724 nan 8.360 nan 0.000 0.453 340 Q N -0.224 119.590 119.800 0.024 0.000 2.050 340 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 340 Q C 2.697 178.714 176.000 0.028 0.000 0.980 340 Q CA 3.529 59.347 55.803 0.025 0.000 0.840 340 Q CB -1.429 27.317 28.738 0.014 0.000 0.898 340 Q HN 0.936 nan 8.270 nan 0.000 0.424 341 K N 0.121 120.537 120.400 0.026 0.000 2.032 341 K HA -0.002 4.318 4.320 -0.000 0.000 0.209 341 K C 2.497 179.123 176.600 0.044 0.000 1.048 341 K CA 1.602 57.909 56.287 0.032 0.000 0.927 341 K CB -1.349 31.168 32.500 0.028 0.000 0.712 341 K HN 0.510 nan 8.250 nan 0.000 0.441 342 V N 0.885 120.824 119.914 0.041 0.000 2.287 342 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 342 V C 2.565 178.694 176.094 0.058 0.000 1.053 342 V CA 1.859 64.187 62.300 0.047 0.000 1.027 342 V CB -0.494 31.353 31.823 0.040 0.000 0.646 342 V HN 0.469 nan 8.190 nan 0.000 0.447 343 L N 0.503 121.759 121.223 0.056 0.000 2.131 343 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 343 L C 2.814 179.733 176.870 0.081 0.000 1.092 343 L CA 2.372 57.253 54.840 0.068 0.000 0.759 343 L CB -1.400 40.698 42.059 0.064 0.000 0.903 343 L HN 0.551 nan 8.230 nan 0.000 0.435 344 E N -0.707 119.535 120.200 0.070 0.000 2.072 344 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 344 E C 2.101 178.765 176.600 0.107 0.000 0.982 344 E CA 1.584 58.029 56.400 0.075 0.000 0.803 344 E CB -0.681 29.049 29.700 0.049 0.000 0.755 344 E HN 0.525 nan 8.360 nan 0.000 0.453 345 M N -0.177 119.485 119.600 0.103 0.000 2.117 345 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 345 M C 2.493 178.872 176.300 0.132 0.000 1.065 345 M CA 1.993 57.368 55.300 0.124 0.000 1.114 345 M CB -0.141 32.516 32.600 0.096 0.000 1.361 345 M HN 0.489 nan 8.290 nan 0.000 0.408 346 E N 0.454 120.720 120.200 0.110 0.000 2.153 346 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 346 E C 1.764 178.441 176.600 0.127 0.000 0.988 346 E CA 1.310 57.774 56.400 0.106 0.000 0.811 346 E CB 0.107 29.859 29.700 0.087 0.000 0.746 346 E HN 0.503 nan 8.360 nan 0.000 0.466 347 A N 0.762 123.675 122.820 0.154 0.000 2.095 347 A HA 0.063 4.383 4.320 -0.000 0.000 0.212 347 A C 1.205 178.967 177.584 0.298 0.000 1.162 347 A CA 0.411 52.576 52.037 0.212 0.000 0.753 347 A CB -0.140 19.013 19.000 0.255 0.000 0.840 347 A HN 0.317 nan 8.150 nan 0.000 0.468 348 S N 0.779 116.616 115.700 0.229 0.000 2.563 348 S HA 0.369 4.839 4.470 -0.000 0.000 0.284 348 S C 0.234 174.920 174.600 0.143 0.000 1.331 348 S CA 0.393 58.702 58.200 0.182 0.000 1.047 348 S CB 0.196 63.477 63.200 0.135 0.000 0.859 348 S HN 0.886 nan 8.310 nan 0.000 0.514 349 T N -0.752 113.846 114.554 0.074 0.000 2.896 349 T HA 0.595 4.944 4.350 -0.000 0.000 0.297 349 T C -1.024 173.612 174.700 -0.107 0.000 1.108 349 T CA -0.788 61.379 62.100 0.112 0.000 1.004 349 T CB 0.969 69.983 68.868 0.243 0.000 1.159 349 T HN 0.605 nan 8.240 nan 0.000 0.499 350 Y N 0.594 121.041 120.300 0.245 0.000 2.698 350 Y HA 0.294 4.844 4.550 0.000 0.000 0.261 350 Y C 0.473 176.486 175.900 0.188 0.000 1.104 350 Y CA -0.937 57.293 58.100 0.216 0.000 1.145 350 Y CB 0.473 38.967 38.460 0.057 0.000 1.191 350 Y HN 0.824 nan 8.280 nan 0.000 0.564 351 D N -2.338 118.237 120.400 0.292 0.000 2.582 351 D HA 0.254 4.894 4.640 -0.000 0.000 0.246 351 D C 1.576 178.012 176.300 0.228 0.000 1.334 351 D CA 0.240 54.376 54.000 0.227 0.000 0.805 351 D CB 0.232 41.134 40.800 0.169 0.000 1.087 351 D HN 0.248 nan 8.370 nan 0.000 0.499 352 G N -0.324 108.668 108.800 0.319 0.000 2.184 352 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.264 352 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.264 352 G C 0.047 175.121 174.900 0.290 0.000 0.975 352 G CA 0.418 45.737 45.100 0.364 0.000 0.642 352 G HN 0.444 nan 8.290 nan 0.000 0.536 353 V N 0.627 120.649 119.914 0.181 0.000 2.398 353 V HA 0.767 4.886 4.120 -0.000 0.000 0.286 353 V C -0.482 175.597 176.094 -0.024 0.000 1.026 353 V CA -0.678 61.654 62.300 0.053 0.000 0.868 353 V CB 1.599 33.448 31.823 0.044 0.000 0.982 353 V HN 0.379 nan 8.190 nan 0.000 0.443 354 F N 5.676 125.384 119.950 -0.403 0.000 2.561 354 F HA 0.686 5.213 4.527 -0.000 0.000 0.313 354 F C -0.717 174.944 175.800 -0.233 0.000 1.126 354 F CA -0.762 56.933 58.000 -0.507 0.000 0.918 354 F CB 1.507 39.703 39.000 -1.339 0.000 1.199 354 F HN 0.328 nan 8.300 nan 0.000 0.444 355 I N 5.264 125.398 120.570 -0.726 0.000 2.382 355 I HA 0.169 4.339 4.170 -0.000 0.000 0.286 355 I C -1.583 174.238 176.117 -0.494 0.000 1.002 355 I CA -0.648 60.431 61.300 -0.368 0.000 1.135 355 I CB 1.273 39.188 38.000 -0.142 0.000 1.288 355 I HN 0.596 nan 8.210 nan 0.000 0.448 356 W N 8.814 129.903 121.300 -0.352 0.000 2.278 356 W HA 0.372 5.032 4.660 -0.000 0.000 0.317 356 W C -0.385 176.055 176.519 -0.133 0.000 1.030 356 W CA -1.477 55.753 57.345 -0.192 0.000 1.334 356 W CB 0.890 30.430 29.460 0.135 0.000 1.215 356 W HN 0.327 nan 8.180 nan 0.000 0.405 357 K N 6.844 127.202 120.400 -0.070 0.000 2.227 357 K HA 0.414 4.734 4.320 -0.000 0.000 0.280 357 K C -0.744 175.575 176.600 -0.469 0.000 1.041 357 K CA -0.353 55.613 56.287 -0.536 0.000 0.905 357 K CB 0.489 32.637 32.500 -0.587 0.000 1.068 357 K HN 0.551 nan 8.250 nan 0.000 0.470 358 I N 3.917 124.143 120.570 -0.574 0.000 2.388 358 I HA 0.115 4.285 4.170 -0.000 0.000 0.281 358 I C -0.214 175.756 176.117 -0.246 0.000 1.046 358 I CA -0.471 60.574 61.300 -0.425 0.000 1.187 358 I CB 1.621 39.312 38.000 -0.515 0.000 1.351 358 I HN 0.572 nan 8.210 nan 0.000 0.472 359 S N 3.687 119.288 115.700 -0.165 0.000 2.645 359 S HA 0.166 4.636 4.470 -0.000 0.000 0.266 359 S C 0.200 174.786 174.600 -0.023 0.000 1.258 359 S CA -0.336 57.812 58.200 -0.086 0.000 0.990 359 S CB 0.539 63.701 63.200 -0.063 0.000 0.967 359 S HN 0.702 nan 8.310 nan 0.000 0.556 360 D N -0.098 120.309 120.400 0.011 0.000 2.723 360 D HA -0.171 4.469 4.640 -0.000 0.000 0.236 360 D C 0.172 176.488 176.300 0.028 0.000 1.138 360 D CA 0.351 54.361 54.000 0.017 0.000 0.676 360 D CB -1.389 39.407 40.800 -0.007 0.000 1.069 360 D HN 0.478 nan 8.370 nan 0.000 0.430 361 F N 0.962 120.866 119.950 -0.076 0.000 2.065 361 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 361 F C 2.242 178.013 175.800 -0.048 0.000 1.112 361 F CA 2.487 60.441 58.000 -0.077 0.000 1.212 361 F CB -0.443 38.515 39.000 -0.069 0.000 0.975 361 F HN 0.162 nan 8.300 nan 0.000 0.476 362 A N 0.649 123.409 122.820 -0.099 0.000 1.865 362 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 362 A C 2.418 179.875 177.584 -0.211 0.000 1.191 362 A CA 2.097 54.020 52.037 -0.190 0.000 0.623 362 A CB -1.056 17.937 19.000 -0.011 0.000 0.826 362 A HN 0.528 nan 8.150 nan 0.000 0.444 363 R N -0.055 120.371 120.500 -0.123 0.000 2.080 363 R HA -0.170 4.170 4.340 -0.000 0.000 0.236 363 R C 2.101 178.322 176.300 -0.133 0.000 1.137 363 R CA 2.038 58.078 56.100 -0.100 0.000 0.943 363 R CB -0.297 29.969 30.300 -0.056 0.000 0.846 363 R HN 0.528 nan 8.270 nan 0.000 0.431 364 K N -0.222 120.083 120.400 -0.158 0.000 2.148 364 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 364 K C 2.317 178.784 176.600 -0.221 0.000 1.050 364 K CA 0.760 56.953 56.287 -0.157 0.000 0.942 364 K CB -0.121 32.297 32.500 -0.137 0.000 0.724 364 K HN 0.089 nan 8.250 nan 0.000 0.446 365 R N 1.097 121.371 120.500 -0.377 0.000 2.075 365 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 365 R C 2.025 178.190 176.300 -0.226 0.000 1.126 365 R CA 1.415 57.259 56.100 -0.427 0.000 0.963 365 R CB -0.013 29.816 30.300 -0.785 0.000 0.858 365 R HN 0.243 nan 8.270 nan 0.000 0.435 366 Q N 0.426 120.116 119.800 -0.183 0.000 2.172 366 Q HA -0.101 4.239 4.340 -0.000 0.000 0.200 366 Q C 1.822 177.776 176.000 -0.078 0.000 0.964 366 Q CA 1.166 56.904 55.803 -0.107 0.000 0.855 366 Q CB 0.001 28.689 28.738 -0.085 0.000 0.918 366 Q HN 0.505 nan 8.270 nan 0.000 0.444 367 E N 0.448 120.598 120.200 -0.083 0.000 2.204 367 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 367 E C 1.785 178.356 176.600 -0.049 0.000 0.990 367 E CA 0.880 57.246 56.400 -0.058 0.000 0.821 367 E CB 0.008 29.673 29.700 -0.057 0.000 0.750 367 E HN 0.288 nan 8.360 nan 0.000 0.477 368 A N 0.889 123.672 122.820 -0.062 0.000 1.874 368 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 368 A C 2.484 180.062 177.584 -0.011 0.000 1.189 368 A CA 0.672 52.689 52.037 -0.033 0.000 0.615 368 A CB -0.472 18.504 19.000 -0.040 0.000 0.830 368 A HN 0.095 nan 8.150 nan 0.000 0.443 369 V N 0.131 120.028 119.914 -0.029 0.000 2.343 369 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 369 V C 2.887 178.976 176.094 -0.008 0.000 1.051 369 V CA 1.857 64.149 62.300 -0.014 0.000 1.036 369 V CB -1.113 30.693 31.823 -0.028 0.000 0.654 369 V HN 0.574 nan 8.190 nan 0.000 0.451 370 A N -0.596 122.214 122.820 -0.017 0.000 2.209 370 A HA 0.291 4.611 4.320 -0.000 0.000 0.212 370 A C 2.113 179.694 177.584 -0.004 0.000 1.158 370 A CA 1.206 53.236 52.037 -0.012 0.000 0.742 370 A CB -0.690 18.299 19.000 -0.018 0.000 0.790 370 A HN 1.223 nan 8.150 nan 0.000 0.472 371 G N -0.837 107.963 108.800 0.000 0.000 2.184 371 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 371 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 371 G C 1.129 176.030 174.900 0.002 0.000 0.975 371 G CA 0.714 45.819 45.100 0.009 0.000 0.642 371 G HN 0.567 nan 8.290 nan 0.000 0.536 372 R N -0.315 120.181 120.500 -0.007 0.000 2.073 372 R HA 0.214 4.554 4.340 -0.000 0.000 0.229 372 R C 1.078 177.370 176.300 -0.014 0.000 1.120 372 R CA 1.314 57.408 56.100 -0.009 0.000 0.967 372 R CB 0.131 30.423 30.300 -0.013 0.000 0.862 372 R HN 0.506 nan 8.270 nan 0.000 0.436 373 I N 2.131 122.688 120.570 -0.023 0.000 2.796 373 I HA 0.148 4.318 4.170 -0.000 0.000 0.279 373 I C -1.811 174.274 176.117 -0.054 0.000 1.289 373 I CA -1.512 59.765 61.300 -0.038 0.000 1.021 373 I CB 2.096 40.072 38.000 -0.040 0.000 1.414 373 I HN -0.106 nan 8.210 nan 0.000 0.562 374 P HA -0.069 nan 4.420 nan 0.000 0.217 374 P C 0.539 177.727 177.300 -0.186 0.000 1.150 374 P CA 1.010 64.106 63.100 -0.007 0.000 0.832 374 P CB 0.742 32.499 31.700 0.095 0.000 0.787 375 A N -0.573 122.017 122.820 -0.384 0.000 2.423 375 A HA 0.752 5.072 4.320 -0.000 0.000 0.304 375 A C -0.786 176.556 177.584 -0.404 0.000 1.104 375 A CA -0.771 50.836 52.037 -0.716 0.000 0.757 375 A CB 1.297 19.512 19.000 -1.308 0.000 1.313 375 A HN -0.028 nan 8.150 nan 0.000 0.423 376 I N 0.497 120.870 120.570 -0.327 0.000 2.569 376 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 376 I C -1.432 174.698 176.117 0.021 0.000 1.088 376 I CA -0.226 61.043 61.300 -0.052 0.000 1.047 376 I CB 2.046 40.126 38.000 0.133 0.000 1.237 376 I HN 0.548 nan 8.210 nan 0.000 0.421 377 F N 3.141 123.146 119.950 0.092 0.000 2.397 377 F HA 0.435 4.962 4.527 0.000 0.000 0.331 377 F C 0.968 176.664 175.800 -0.172 0.000 1.090 377 F CA -0.253 57.717 58.000 -0.050 0.000 1.065 377 F CB 1.832 40.766 39.000 -0.109 0.000 1.184 377 F HN 0.459 nan 8.300 nan 0.000 0.499 378 S N 2.443 117.857 115.700 -0.477 0.000 2.693 378 S HA 0.690 5.160 4.470 -0.000 0.000 0.276 378 S C -2.740 171.580 174.600 -0.466 0.000 1.192 378 S CA -1.427 56.155 58.200 -1.029 0.000 0.994 378 S CB 1.405 63.399 63.200 -2.011 0.000 1.012 378 S HN 0.259 nan 8.310 nan 0.000 0.550 379 P HA 0.375 nan 4.420 nan 0.000 0.273 379 P C -0.872 176.199 177.300 -0.381 0.000 1.250 379 P CA -0.373 62.616 63.100 -0.186 0.000 0.793 379 P CB 0.213 31.935 31.700 0.036 0.000 1.011 380 A N 0.931 123.562 122.820 -0.316 0.000 2.302 380 A HA 0.672 4.992 4.320 -0.000 0.000 0.285 380 A C -0.502 176.810 177.584 -0.452 0.000 1.105 380 A CA -0.050 51.696 52.037 -0.486 0.000 0.816 380 A CB -0.440 18.268 19.000 -0.487 0.000 1.067 380 A HN 0.531 nan 8.150 nan 0.000 0.489 381 F N -1.157 118.295 119.950 -0.830 0.000 2.664 381 F HA 0.852 5.379 4.527 -0.000 0.000 0.317 381 F C -1.561 173.802 175.800 -0.728 0.000 1.108 381 F CA -1.523 56.118 58.000 -0.598 0.000 0.957 381 F CB 0.976 39.732 39.000 -0.407 0.000 1.365 381 F HN 0.464 nan 8.300 nan 0.000 0.475 382 Y N -0.865 119.346 120.300 -0.148 0.000 2.605 382 Y HA 0.457 5.007 4.550 0.000 0.000 0.343 382 Y C 1.290 177.275 175.900 0.142 0.000 1.036 382 Y CA -0.659 57.395 58.100 -0.077 0.000 1.065 382 Y CB 1.936 40.369 38.460 -0.046 0.000 1.288 382 Y HN 0.777 nan 8.280 nan 0.000 0.481 383 T N -2.958 111.806 114.554 0.351 0.000 3.023 383 T HA 0.172 4.522 4.350 -0.000 0.000 0.266 383 T C 0.388 175.260 174.700 0.286 0.000 1.093 383 T CA 0.915 63.216 62.100 0.335 0.000 1.129 383 T CB -0.260 68.842 68.868 0.390 0.000 0.899 383 T HN 0.611 nan 8.240 nan 0.000 0.491 384 S N -0.914 114.968 115.700 0.304 0.000 2.611 384 S HA 0.586 5.056 4.470 -0.000 0.000 0.268 384 S C 0.262 175.006 174.600 0.241 0.000 1.156 384 S CA -0.981 57.361 58.200 0.238 0.000 0.817 384 S CB 1.940 65.233 63.200 0.155 0.000 1.122 384 S HN -0.002 nan 8.310 nan 0.000 0.466 385 R N 0.026 120.547 120.500 0.036 0.000 2.154 385 R HA -0.040 4.299 4.340 -0.000 0.000 0.248 385 R C 0.056 175.998 176.300 -0.596 0.000 1.155 385 R CA 2.039 57.895 56.100 -0.407 0.000 0.979 385 R CB -0.716 29.240 30.300 -0.573 0.000 0.869 385 R HN 0.763 nan 8.270 nan 0.000 0.452 386 Y N -1.636 118.666 120.300 0.003 0.000 2.666 386 Y HA 0.456 5.006 4.550 -0.000 0.000 0.264 386 Y C 0.795 176.707 175.900 0.021 0.000 1.054 386 Y CA -0.185 57.910 58.100 -0.009 0.000 1.121 386 Y CB 0.685 39.122 38.460 -0.038 0.000 1.190 386 Y HN 0.084 nan 8.280 nan 0.000 0.587 387 G N -1.014 107.892 108.800 0.177 0.000 2.641 387 G HA2 0.247 4.207 3.960 -0.000 0.000 0.239 387 G HA3 0.247 4.207 3.960 -0.000 0.000 0.239 387 G C -1.007 173.971 174.900 0.131 0.000 1.402 387 G CA -0.577 44.571 45.100 0.080 0.000 1.046 387 G HN 0.108 nan 8.290 nan 0.000 0.565 388 Y N 0.096 120.527 120.300 0.219 0.000 2.497 388 Y HA 0.254 4.804 4.550 0.000 0.000 0.334 388 Y C 1.006 176.945 175.900 0.064 0.000 1.199 388 Y CA 0.360 58.574 58.100 0.191 0.000 1.425 388 Y CB 0.704 39.309 38.460 0.243 0.000 1.291 388 Y HN 0.233 nan 8.280 nan 0.000 0.562 389 K N 4.073 124.530 120.400 0.096 0.000 2.183 389 K HA 0.638 4.958 4.320 -0.000 0.000 0.274 389 K C -1.209 175.070 176.600 -0.534 0.000 1.009 389 K CA -0.355 55.685 56.287 -0.411 0.000 0.888 389 K CB 0.540 32.910 32.500 -0.217 0.000 1.078 389 K HN 0.774 nan 8.250 nan 0.000 0.459 390 M N 2.895 121.943 119.600 -0.920 0.000 2.618 390 M HA 0.443 4.923 4.480 -0.000 0.000 0.281 390 M C -1.054 174.630 176.300 -1.026 0.000 1.267 390 M CA -0.934 53.758 55.300 -1.014 0.000 0.845 390 M CB 2.088 33.990 32.600 -1.164 0.000 1.732 390 M HN 0.901 nan 8.290 nan 0.000 0.461 391 C N -0.357 118.493 119.300 -0.751 0.000 3.332 391 C HA 0.872 5.332 4.460 -0.000 0.000 0.329 391 C C -1.657 173.194 174.990 -0.232 0.000 1.434 391 C CA -1.039 57.707 59.018 -0.453 0.000 1.314 391 C CB 0.882 28.379 27.740 -0.405 0.000 1.664 391 C HN 0.952 nan 8.230 nan 0.000 0.457 392 L N 1.249 122.373 121.223 -0.165 0.000 2.322 392 L HA 0.752 5.092 4.340 -0.000 0.000 0.269 392 L C -0.026 176.873 176.870 0.048 0.000 1.012 392 L CA -0.615 54.231 54.840 0.010 0.000 0.815 392 L CB 1.554 43.650 42.059 0.062 0.000 1.295 392 L HN 0.854 nan 8.230 nan 0.000 0.438 393 R N 2.055 122.675 120.500 0.200 0.000 2.502 393 R HA 0.616 4.956 4.340 -0.000 0.000 0.300 393 R C -1.709 174.767 176.300 0.292 0.000 0.984 393 R CA -0.444 55.714 56.100 0.097 0.000 0.882 393 R CB 1.953 32.204 30.300 -0.081 0.000 1.180 393 R HN 0.656 nan 8.270 nan 0.000 0.444 394 I N 3.485 124.195 120.570 0.235 0.000 2.646 394 I HA 0.427 4.596 4.170 -0.000 0.000 0.299 394 I C -1.531 174.608 176.117 0.037 0.000 1.036 394 I CA -1.050 60.395 61.300 0.242 0.000 1.074 394 I CB 1.637 39.764 38.000 0.211 0.000 1.258 394 I HN 0.683 nan 8.210 nan 0.000 0.430 395 Y N 6.858 127.231 120.300 0.121 0.000 2.447 395 Y HA 0.335 4.885 4.550 -0.000 0.000 0.325 395 Y C 0.732 176.672 175.900 0.067 0.000 0.976 395 Y CA -0.641 57.511 58.100 0.087 0.000 1.280 395 Y CB 1.396 39.935 38.460 0.132 0.000 1.104 395 Y HN 0.464 nan 8.280 nan 0.000 0.486 396 L N 1.561 122.855 121.223 0.118 0.000 2.353 396 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 396 L C 1.214 178.136 176.870 0.087 0.000 1.133 396 L CA 1.409 56.295 54.840 0.076 0.000 0.798 396 L CB -0.024 42.008 42.059 -0.046 0.000 0.922 396 L HN 0.592 nan 8.230 nan 0.000 0.445 397 N N -0.232 118.539 118.700 0.119 0.000 2.238 397 N HA 0.237 4.977 4.740 -0.000 0.000 0.235 397 N C 0.082 175.674 175.510 0.136 0.000 1.209 397 N CA 0.613 53.724 53.050 0.101 0.000 0.879 397 N CB 0.851 39.374 38.487 0.060 0.000 1.136 397 N HN 0.216 nan 8.380 nan 0.000 0.517 398 G N 0.568 109.483 108.800 0.192 0.000 2.699 398 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.686 398 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.686 398 G C -1.394 173.516 174.900 0.017 0.000 1.301 398 G CA -0.334 44.850 45.100 0.140 0.000 0.816 398 G HN 0.446 nan 8.290 nan 0.000 0.595 399 D N -0.805 119.522 120.400 -0.121 0.000 2.661 399 D HA 0.744 5.384 4.640 -0.000 0.000 0.228 399 D C 1.076 177.298 176.300 -0.131 0.000 1.210 399 D CA 1.605 55.407 54.000 -0.329 0.000 0.826 399 D CB 1.322 41.547 40.800 -0.959 0.000 1.542 399 D HN 2.043 nan 8.370 nan 0.000 0.447 400 G N 1.069 109.790 108.800 -0.132 0.000 2.651 400 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.315 400 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.315 400 G C 1.204 176.077 174.900 -0.046 0.000 1.258 400 G CA 1.518 46.577 45.100 -0.068 0.000 1.002 400 G HN 1.186 nan 8.290 nan 0.000 0.551 401 T N -1.226 113.304 114.554 -0.041 0.000 3.155 401 T HA 0.316 4.666 4.350 -0.000 0.000 0.264 401 T C 1.900 176.544 174.700 -0.092 0.000 1.160 401 T CA 1.593 63.658 62.100 -0.058 0.000 1.075 401 T CB -0.079 68.750 68.868 -0.066 0.000 0.921 401 T HN 1.761 nan 8.240 nan 0.000 0.533 402 G N 0.102 108.855 108.800 -0.078 0.000 3.192 402 G HA2 0.432 4.392 3.960 -0.000 0.000 0.239 402 G HA3 0.432 4.392 3.960 -0.000 0.000 0.239 402 G C 0.661 175.594 174.900 0.055 0.000 1.084 402 G CA -0.351 44.713 45.100 -0.060 0.000 0.784 402 G HN 0.838 nan 8.290 nan 0.000 0.540 403 R N 0.642 121.152 120.500 0.016 0.000 2.504 403 R HA 0.448 4.788 4.340 -0.000 0.000 0.291 403 R C 1.605 177.939 176.300 0.057 0.000 0.974 403 R CA 0.704 56.821 56.100 0.029 0.000 1.077 403 R CB -1.066 29.233 30.300 -0.001 0.000 0.926 403 R HN 1.560 nan 8.270 nan 0.000 0.407 404 G N 0.787 109.628 108.800 0.069 0.000 2.212 404 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.266 404 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.266 404 G C 1.078 176.023 174.900 0.076 0.000 0.978 404 G CA 1.659 46.796 45.100 0.062 0.000 0.632 404 G HN 1.997 nan 8.290 nan 0.000 0.537 405 T N -4.683 109.947 114.554 0.127 0.000 2.980 405 T HA 0.374 4.724 4.350 -0.000 0.000 0.252 405 T C 0.600 175.366 174.700 0.110 0.000 0.962 405 T CA 0.736 62.922 62.100 0.144 0.000 0.932 405 T CB 0.548 69.566 68.868 0.250 0.000 1.188 405 T HN 0.603 nan 8.240 nan 0.000 0.500 406 H N -0.061 119.030 119.070 0.035 0.000 2.894 406 H HA 0.541 5.097 4.556 -0.000 0.000 0.368 406 H C -1.230 174.142 175.328 0.073 0.000 1.181 406 H CA -1.051 55.023 56.048 0.043 0.000 1.146 406 H CB 2.751 32.533 29.762 0.033 0.000 1.839 406 H HN 0.114 nan 8.280 nan 0.000 0.557 407 L N 1.608 122.963 121.223 0.220 0.000 2.281 407 L HA 0.284 4.624 4.340 -0.000 0.000 0.285 407 L C -0.616 176.387 176.870 0.221 0.000 1.074 407 L CA -0.197 54.767 54.840 0.207 0.000 0.817 407 L CB 0.555 42.733 42.059 0.199 0.000 1.168 407 L HN 0.412 nan 8.230 nan 0.000 0.434 408 S N 6.546 122.353 115.700 0.179 0.000 2.437 408 S HA 0.554 5.024 4.470 -0.000 0.000 0.305 408 S C -0.542 174.017 174.600 -0.069 0.000 1.109 408 S CA -0.542 57.663 58.200 0.007 0.000 1.099 408 S CB 1.468 64.696 63.200 0.047 0.000 1.004 408 S HN 0.582 nan 8.310 nan 0.000 0.475 409 L N 4.111 125.085 121.223 -0.414 0.000 2.356 409 L HA 0.656 4.996 4.340 -0.000 0.000 0.277 409 L C -1.785 174.758 176.870 -0.546 0.000 0.996 409 L CA -0.608 54.024 54.840 -0.346 0.000 0.822 409 L CB 0.990 42.704 42.059 -0.575 0.000 1.256 409 L HN 0.595 nan 8.230 nan 0.000 0.413 410 F N 3.132 123.174 119.950 0.154 0.000 2.593 410 F HA 0.445 4.971 4.527 -0.000 0.000 0.320 410 F C -0.403 175.559 175.800 0.269 0.000 1.060 410 F CA -0.643 57.470 58.000 0.187 0.000 0.940 410 F CB 1.882 40.967 39.000 0.141 0.000 1.268 410 F HN 0.207 nan 8.300 nan 0.000 0.475 411 F N 1.944 122.111 119.950 0.361 0.000 2.422 411 F HA 0.788 5.315 4.527 -0.000 0.000 0.333 411 F C -1.121 174.772 175.800 0.155 0.000 1.095 411 F CA -1.085 57.086 58.000 0.285 0.000 1.038 411 F CB 1.218 40.504 39.000 0.478 0.000 1.156 411 F HN 0.125 nan 8.300 nan 0.000 0.483 412 V N 6.288 125.779 119.914 -0.707 0.000 2.525 412 V HA 0.341 4.461 4.120 -0.000 0.000 0.299 412 V C -0.805 174.747 176.094 -0.904 0.000 1.034 412 V CA -0.979 60.965 62.300 -0.594 0.000 0.863 412 V CB 1.495 33.153 31.823 -0.275 0.000 0.999 412 V HN 0.599 nan 8.190 nan 0.000 0.423 413 V N 6.458 125.975 119.914 -0.661 0.000 2.432 413 V HA 0.406 4.526 4.120 -0.000 0.000 0.271 413 V C 0.307 176.201 176.094 -0.333 0.000 1.046 413 V CA 0.036 62.023 62.300 -0.522 0.000 0.945 413 V CB 1.102 32.760 31.823 -0.274 0.000 0.992 413 V HN 0.805 nan 8.190 nan 0.000 0.471 414 M N 3.779 123.195 119.600 -0.308 0.000 2.613 414 M HA 0.467 4.947 4.480 -0.000 0.000 0.301 414 M C 0.096 176.332 176.300 -0.107 0.000 1.205 414 M CA -0.723 54.435 55.300 -0.237 0.000 0.950 414 M CB 1.387 33.803 32.600 -0.306 0.000 1.585 414 M HN 0.426 nan 8.290 nan 0.000 0.490 415 K N 1.072 121.407 120.400 -0.109 0.000 2.378 415 K HA 0.303 4.623 4.320 -0.000 0.000 0.288 415 K C -0.299 176.309 176.600 0.014 0.000 1.057 415 K CA -0.136 56.119 56.287 -0.054 0.000 0.971 415 K CB 0.258 32.708 32.500 -0.083 0.000 0.975 415 K HN 0.816 nan 8.250 nan 0.000 0.475 416 G N 3.812 112.680 108.800 0.114 0.000 2.437 416 G HA2 0.250 4.210 3.960 -0.000 0.000 0.319 416 G HA3 0.250 4.210 3.960 -0.000 0.000 0.319 416 G C -1.601 173.392 174.900 0.155 0.000 1.158 416 G CA -1.390 43.814 45.100 0.173 0.000 0.899 416 G HN 0.550 nan 8.290 nan 0.000 0.502 417 P HA -0.058 nan 4.420 nan 0.000 0.225 417 P C 0.362 177.736 177.300 0.123 0.000 1.148 417 P CA 0.768 63.939 63.100 0.119 0.000 0.779 417 P CB 0.474 32.243 31.700 0.116 0.000 0.780 418 N N -0.212 118.582 118.700 0.158 0.000 2.235 418 N HA 0.020 4.760 4.740 -0.000 0.000 0.231 418 N C 0.471 176.076 175.510 0.159 0.000 1.177 418 N CA -0.162 52.969 53.050 0.135 0.000 0.874 418 N CB 0.180 38.756 38.487 0.149 0.000 1.097 418 N HN -0.015 nan 8.380 nan 0.000 0.518 419 D N 1.828 122.369 120.400 0.235 0.000 2.190 419 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 419 D C 1.841 178.397 176.300 0.427 0.000 0.992 419 D CA 0.778 55.041 54.000 0.439 0.000 0.854 419 D CB 0.042 41.070 40.800 0.380 0.000 0.936 419 D HN 0.295 nan 8.370 nan 0.000 0.462 420 A N 0.163 123.113 122.820 0.218 0.000 2.070 420 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 420 A C 2.158 179.829 177.584 0.146 0.000 1.159 420 A CA 0.765 52.901 52.037 0.166 0.000 0.656 420 A CB -0.462 18.589 19.000 0.085 0.000 0.800 420 A HN 0.268 nan 8.150 nan 0.000 0.453 421 L N -0.836 120.450 121.223 0.105 0.000 2.567 421 L HA 0.159 4.499 4.340 -0.000 0.000 0.225 421 L C -0.314 176.553 176.870 -0.006 0.000 1.119 421 L CA -0.404 54.458 54.840 0.037 0.000 0.871 421 L CB -0.127 41.929 42.059 -0.005 0.000 1.036 421 L HN 0.187 nan 8.230 nan 0.000 0.459 422 L N 0.166 121.388 121.223 -0.002 0.000 2.375 422 L HA 0.490 4.830 4.340 -0.000 0.000 0.268 422 L C 0.822 177.544 176.870 -0.247 0.000 1.058 422 L CA -0.093 54.598 54.840 -0.248 0.000 0.803 422 L CB 0.607 42.296 42.059 -0.616 0.000 1.212 422 L HN -0.018 nan 8.230 nan 0.000 0.451 423 R N 0.620 120.943 120.500 -0.295 0.000 2.390 423 R HA 0.525 4.865 4.340 -0.000 0.000 0.291 423 R C -1.370 174.705 176.300 -0.374 0.000 1.070 423 R CA -0.288 55.711 56.100 -0.168 0.000 1.014 423 R CB -0.103 30.156 30.300 -0.069 0.000 1.007 423 R HN 0.636 nan 8.270 nan 0.000 0.466 424 W N 1.862 123.272 121.300 0.183 0.000 2.950 424 W HA 0.568 5.228 4.660 -0.000 0.000 0.340 424 W C -1.622 174.978 176.519 0.134 0.000 1.139 424 W CA -1.766 55.698 57.345 0.198 0.000 1.188 424 W CB 1.631 31.203 29.460 0.186 0.000 1.426 424 W HN 0.669 nan 8.180 nan 0.000 0.531 425 P HA 0.146 nan 4.420 nan 0.000 0.274 425 P C -0.822 176.670 177.300 0.321 0.000 1.237 425 P CA -0.324 63.077 63.100 0.503 0.000 0.793 425 P CB 0.816 32.745 31.700 0.382 0.000 0.977 426 F N 2.132 122.235 119.950 0.254 0.000 2.608 426 F HA 0.014 4.541 4.527 -0.000 0.000 0.380 426 F C 0.982 176.673 175.800 -0.182 0.000 1.083 426 F CA 0.548 58.449 58.000 -0.165 0.000 1.266 426 F CB 0.143 39.164 39.000 0.036 0.000 1.076 426 F HN 0.327 nan 8.300 nan 0.000 0.574 427 N N 3.159 121.382 118.700 -0.795 0.000 2.387 427 N HA 0.068 4.808 4.740 -0.000 0.000 0.259 427 N C -1.302 173.823 175.510 -0.643 0.000 1.369 427 N CA -0.236 52.484 53.050 -0.550 0.000 0.867 427 N CB 0.145 38.459 38.487 -0.289 0.000 1.341 427 N HN 0.476 nan 8.380 nan 0.000 0.495 428 Q N 0.661 119.817 119.800 -1.072 0.000 2.235 428 Q HA 0.160 4.500 4.340 -0.000 0.000 0.250 428 Q C -0.222 175.544 176.000 -0.391 0.000 0.909 428 Q CA -0.227 55.180 55.803 -0.661 0.000 0.910 428 Q CB 1.593 29.919 28.738 -0.686 0.000 1.223 428 Q HN 0.221 nan 8.270 nan 0.000 0.432 429 K N 1.195 121.425 120.400 -0.283 0.000 2.401 429 K HA 0.234 4.554 4.320 -0.000 0.000 0.278 429 K C -0.883 175.499 176.600 -0.362 0.000 1.018 429 K CA -0.136 55.984 56.287 -0.277 0.000 0.981 429 K CB 0.529 32.913 32.500 -0.193 0.000 0.933 429 K HN 0.319 nan 8.250 nan 0.000 0.477 430 V N 3.498 123.030 119.914 -0.636 0.000 2.495 430 V HA 0.277 4.397 4.120 -0.000 0.000 0.298 430 V C -0.474 175.238 176.094 -0.638 0.000 1.031 430 V CA -0.788 61.051 62.300 -0.768 0.000 0.871 430 V CB 1.968 32.970 31.823 -1.368 0.000 0.988 430 V HN 0.864 nan 8.190 nan 0.000 0.432 431 T N 6.267 120.626 114.554 -0.325 0.000 2.807 431 T HA 0.717 5.067 4.350 -0.000 0.000 0.279 431 T C -0.568 174.091 174.700 -0.068 0.000 0.993 431 T CA -0.331 61.673 62.100 -0.160 0.000 0.970 431 T CB 1.054 69.878 68.868 -0.073 0.000 0.950 431 T HN 0.362 nan 8.240 nan 0.000 0.441 432 L N 3.826 125.063 121.223 0.023 0.000 2.365 432 L HA 0.721 5.061 4.340 -0.000 0.000 0.273 432 L C -0.478 176.543 176.870 0.251 0.000 1.000 432 L CA -0.820 54.056 54.840 0.061 0.000 0.819 432 L CB 1.774 43.786 42.059 -0.079 0.000 1.284 432 L HN 0.460 nan 8.230 nan 0.000 0.418 433 M N 3.923 123.668 119.600 0.241 0.000 2.484 433 M HA 0.460 4.940 4.480 -0.000 0.000 0.289 433 M C -1.535 174.979 176.300 0.357 0.000 1.206 433 M CA -0.669 54.844 55.300 0.355 0.000 0.892 433 M CB 3.101 35.776 32.600 0.126 0.000 1.712 433 M HN 0.281 nan 8.290 nan 0.000 0.462 434 L N 3.482 124.936 121.223 0.386 0.000 2.294 434 L HA 0.576 4.916 4.340 -0.000 0.000 0.283 434 L C -1.427 175.613 176.870 0.284 0.000 1.015 434 L CA -0.282 54.730 54.840 0.287 0.000 0.831 434 L CB 0.956 43.110 42.059 0.158 0.000 1.217 434 L HN 0.646 nan 8.230 nan 0.000 0.420 435 L N 3.862 125.232 121.223 0.244 0.000 2.367 435 L HA 0.252 4.592 4.340 -0.000 0.000 0.275 435 L C 0.032 177.174 176.870 0.454 0.000 1.129 435 L CA -0.322 54.662 54.840 0.240 0.000 0.839 435 L CB 0.693 42.748 42.059 -0.008 0.000 1.133 435 L HN 0.624 nan 8.230 nan 0.000 0.453 436 D N 2.378 123.132 120.400 0.589 0.000 2.317 436 D HA 0.041 4.681 4.640 -0.000 0.000 0.252 436 D C 0.301 176.609 176.300 0.013 0.000 1.174 436 D CA -0.115 53.892 54.000 0.012 0.000 0.866 436 D CB 0.880 41.541 40.800 -0.233 0.000 1.127 436 D HN 0.445 nan 8.370 nan 0.000 0.467 437 Q N 2.733 122.492 119.800 -0.068 0.000 2.259 437 Q HA 0.117 4.457 4.340 -0.000 0.000 0.228 437 Q C -0.186 175.759 176.000 -0.091 0.000 0.909 437 Q CA 0.121 55.888 55.803 -0.059 0.000 0.948 437 Q CB 0.098 28.821 28.738 -0.025 0.000 1.041 437 Q HN 0.438 nan 8.270 nan 0.000 0.445 438 N N -0.189 118.439 118.700 -0.121 0.000 2.036 438 N HA -0.016 4.723 4.740 -0.000 0.000 0.228 438 N C -0.304 175.123 175.510 -0.138 0.000 1.368 438 N CA -0.115 52.860 53.050 -0.125 0.000 0.846 438 N CB 0.585 38.983 38.487 -0.148 0.000 1.145 438 N HN 0.077 nan 8.380 nan 0.000 0.502 439 N N 0.534 119.144 118.700 -0.150 0.000 2.661 439 N HA -0.310 4.430 4.740 -0.000 0.000 0.249 439 N C 1.044 176.374 175.510 -0.300 0.000 1.142 439 N CA 1.182 54.089 53.050 -0.240 0.000 0.727 439 N CB -0.629 37.794 38.487 -0.106 0.000 1.099 439 N HN 0.551 nan 8.380 nan 0.000 0.558 440 R N -0.404 119.937 120.500 -0.264 0.000 2.073 440 R HA 0.255 4.595 4.340 -0.000 0.000 0.229 440 R C 1.355 177.525 176.300 -0.218 0.000 1.120 440 R CA 2.426 58.403 56.100 -0.206 0.000 0.967 440 R CB -0.774 29.422 30.300 -0.174 0.000 0.862 440 R HN 0.925 nan 8.270 nan 0.000 0.436 441 E N 1.096 121.134 120.200 -0.270 0.000 2.651 441 E HA 0.411 4.761 4.350 -0.000 0.000 0.360 441 E C -1.446 175.132 176.600 -0.038 0.000 0.932 441 E CA -0.671 55.630 56.400 -0.165 0.000 0.761 441 E CB -0.625 29.041 29.700 -0.056 0.000 1.462 441 E HN 0.568 nan 8.360 nan 0.000 0.392 442 H N 0.085 119.216 119.070 0.101 0.000 2.615 442 H HA 0.484 5.040 4.556 -0.000 0.000 0.363 442 H C 0.579 175.980 175.328 0.122 0.000 1.148 442 H CA -0.558 55.594 56.048 0.175 0.000 1.401 442 H CB 1.677 31.508 29.762 0.114 0.000 1.461 442 H HN 0.386 nan 8.280 nan 0.000 0.588 443 V N 4.544 124.581 119.914 0.204 0.000 2.461 443 V HA 0.197 4.317 4.120 -0.000 0.000 0.275 443 V C 0.653 176.735 176.094 -0.021 0.000 1.047 443 V CA -0.129 62.115 62.300 -0.092 0.000 0.955 443 V CB 0.681 32.236 31.823 -0.446 0.000 0.988 443 V HN 0.557 nan 8.190 nan 0.000 0.471 444 I N 3.699 124.253 120.570 -0.027 0.000 2.769 444 I HA 0.724 4.894 4.170 -0.000 0.000 0.298 444 I C -1.711 174.471 176.117 0.108 0.000 1.128 444 I CA -0.295 61.071 61.300 0.110 0.000 1.031 444 I CB 2.510 40.580 38.000 0.116 0.000 1.235 444 I HN 0.669 nan 8.210 nan 0.000 0.423 445 D N 4.290 124.833 120.400 0.238 0.000 2.623 445 D HA 0.829 5.469 4.640 -0.000 0.000 0.241 445 D C -1.783 174.616 176.300 0.165 0.000 1.241 445 D CA -0.116 54.014 54.000 0.216 0.000 0.788 445 D CB 2.561 43.563 40.800 0.337 0.000 1.413 445 D HN 0.842 nan 8.370 nan 0.000 0.429 446 A N 0.690 123.581 122.820 0.119 0.000 2.587 446 A HA 0.830 5.150 4.320 -0.000 0.000 0.293 446 A C -1.717 175.923 177.584 0.094 0.000 1.087 446 A CA -0.723 51.311 52.037 -0.005 0.000 0.692 446 A CB 1.090 20.062 19.000 -0.046 0.000 1.291 446 A HN 0.630 nan 8.150 nan 0.000 0.407 447 F N -1.150 118.805 119.950 0.007 0.000 2.654 447 F HA 0.805 5.332 4.527 -0.000 0.000 0.308 447 F C -0.749 175.024 175.800 -0.044 0.000 1.108 447 F CA -1.052 56.952 58.000 0.006 0.000 0.957 447 F CB 1.372 40.403 39.000 0.051 0.000 1.309 447 F HN 0.543 nan 8.300 nan 0.000 0.446 448 R N 2.077 122.733 120.500 0.259 0.000 2.294 448 R HA 0.505 4.845 4.340 -0.000 0.000 0.319 448 R C -2.683 173.703 176.300 0.144 0.000 0.984 448 R CA -1.676 54.480 56.100 0.093 0.000 0.861 448 R CB 1.412 31.721 30.300 0.015 0.000 1.104 448 R HN 0.400 nan 8.270 nan 0.000 0.451 449 P HA -0.116 nan 4.420 nan 0.000 0.264 449 P C -0.716 176.454 177.300 -0.216 0.000 1.183 449 P CA 0.104 62.893 63.100 -0.520 0.000 0.763 449 P CB 0.472 31.384 31.700 -1.313 0.000 0.807 450 D N 3.275 123.713 120.400 0.063 0.000 2.374 450 D HA -0.014 4.626 4.640 -0.000 0.000 0.240 450 D C 1.167 177.600 176.300 0.223 0.000 1.229 450 D CA 0.012 54.111 54.000 0.165 0.000 0.895 450 D CB 0.472 41.406 40.800 0.223 0.000 1.046 450 D HN -0.041 nan 8.370 nan 0.000 0.498 451 V N 3.528 123.510 119.914 0.114 0.000 2.527 451 V HA -0.296 3.824 4.120 -0.000 0.000 0.255 451 V C 2.429 178.633 176.094 0.183 0.000 1.081 451 V CA 2.466 64.851 62.300 0.142 0.000 1.092 451 V CB -0.983 30.885 31.823 0.076 0.000 0.673 451 V HN 0.762 nan 8.190 nan 0.000 0.470 452 T N -3.619 111.027 114.554 0.154 0.000 3.129 452 T HA 0.059 4.409 4.350 -0.000 0.000 0.251 452 T C 0.960 175.742 174.700 0.136 0.000 1.117 452 T CA 0.683 62.859 62.100 0.126 0.000 1.034 452 T CB 0.036 68.956 68.868 0.087 0.000 0.968 452 T HN 0.344 nan 8.240 nan 0.000 0.526 453 S N 1.502 117.323 115.700 0.202 0.000 2.565 453 S HA 0.327 4.797 4.470 -0.000 0.000 0.274 453 S C 1.613 176.271 174.600 0.097 0.000 1.309 453 S CA -0.141 58.148 58.200 0.148 0.000 1.043 453 S CB 0.943 64.256 63.200 0.189 0.000 0.939 453 S HN 0.540 nan 8.310 nan 0.000 0.504 454 S N 3.601 119.304 115.700 0.005 0.000 2.442 454 S HA -0.074 4.396 4.470 -0.000 0.000 0.236 454 S C 1.754 176.286 174.600 -0.113 0.000 1.007 454 S CA 1.157 59.339 58.200 -0.031 0.000 0.965 454 S CB -0.499 62.670 63.200 -0.051 0.000 0.773 454 S HN 0.619 nan 8.310 nan 0.000 0.504 455 S N 0.984 116.531 115.700 -0.255 0.000 2.442 455 S HA 0.109 4.579 4.470 -0.000 0.000 0.236 455 S C 0.446 174.652 174.600 -0.657 0.000 1.007 455 S CA 0.937 58.809 58.200 -0.547 0.000 0.965 455 S CB -0.377 62.310 63.200 -0.855 0.000 0.773 455 S HN 0.698 nan 8.310 nan 0.000 0.504 456 F N 0.760 120.794 119.950 0.141 0.000 2.683 456 F HA 0.377 4.904 4.527 -0.000 0.000 0.306 456 F C 0.781 176.788 175.800 0.344 0.000 1.102 456 F CA -0.686 57.473 58.000 0.265 0.000 1.244 456 F CB 0.058 39.258 39.000 0.333 0.000 1.029 456 F HN -0.054 nan 8.300 nan 0.000 0.545 457 Q N 0.830 120.794 119.800 0.274 0.000 2.318 457 Q HA 0.203 4.543 4.340 -0.000 0.000 0.222 457 Q C 0.447 176.399 176.000 -0.081 0.000 1.003 457 Q CA -0.617 55.299 55.803 0.188 0.000 0.936 457 Q CB 0.776 29.544 28.738 0.051 0.000 1.204 457 Q HN 0.252 nan 8.270 nan 0.000 0.524 458 R N 2.770 123.011 120.500 -0.431 0.000 2.458 458 R HA 0.058 4.398 4.340 -0.000 0.000 0.303 458 R C -1.955 173.935 176.300 -0.683 0.000 1.013 458 R CA -0.901 54.399 56.100 -1.332 0.000 1.026 458 R CB 0.035 29.533 30.300 -1.337 0.000 0.948 458 R HN 0.305 nan 8.270 nan 0.000 0.417 459 P HA -0.079 nan 4.420 nan 0.000 0.265 459 P C -0.102 177.046 177.300 -0.252 0.000 1.193 459 P CA 0.086 62.993 63.100 -0.321 0.000 0.765 459 P CB 1.202 32.755 31.700 -0.245 0.000 0.823 460 V N 2.789 122.593 119.914 -0.182 0.000 3.379 460 V HA 0.057 4.177 4.120 -0.000 0.000 0.249 460 V C 1.098 177.123 176.094 -0.116 0.000 1.184 460 V CA 0.925 63.142 62.300 -0.138 0.000 1.106 460 V CB -0.428 31.327 31.823 -0.114 0.000 0.826 460 V HN 0.543 nan 8.190 nan 0.000 0.465 461 N N 0.145 118.772 118.700 -0.122 0.000 2.563 461 N HA 0.190 4.930 4.740 -0.000 0.000 0.288 461 N C 0.494 175.927 175.510 -0.127 0.000 1.246 461 N CA -0.309 52.674 53.050 -0.112 0.000 0.946 461 N CB 0.961 39.384 38.487 -0.108 0.000 1.213 461 N HN -0.044 nan 8.380 nan 0.000 0.578 462 D N -0.067 120.255 120.400 -0.129 0.000 2.182 462 D HA -0.045 4.595 4.640 -0.000 0.000 0.201 462 D C -0.370 175.817 176.300 -0.188 0.000 0.986 462 D CA 1.623 55.533 54.000 -0.149 0.000 0.847 462 D CB 0.313 41.017 40.800 -0.159 0.000 0.942 462 D HN 0.340 nan 8.370 nan 0.000 0.467 463 M N -0.143 119.342 119.600 -0.191 0.000 2.378 463 M HA 0.278 4.758 4.480 -0.000 0.000 0.289 463 M C -0.849 175.344 176.300 -0.179 0.000 1.136 463 M CA -0.961 54.210 55.300 -0.214 0.000 0.917 463 M CB 2.251 34.696 32.600 -0.258 0.000 1.669 463 M HN -0.309 nan 8.290 nan 0.000 0.461 464 N N 1.380 119.963 118.700 -0.195 0.000 2.381 464 N HA 0.467 5.207 4.740 -0.000 0.000 0.254 464 N C -0.529 174.872 175.510 -0.182 0.000 1.264 464 N CA -0.258 52.680 53.050 -0.187 0.000 0.942 464 N CB 0.689 39.047 38.487 -0.214 0.000 1.190 464 N HN 0.584 nan 8.380 nan 0.000 0.495 465 I N 1.177 121.639 120.570 -0.180 0.000 2.668 465 I HA -0.006 4.164 4.170 -0.000 0.000 0.285 465 I C 0.977 176.969 176.117 -0.208 0.000 1.168 465 I CA -0.186 61.012 61.300 -0.170 0.000 1.424 465 I CB 0.154 38.057 38.000 -0.162 0.000 1.377 465 I HN 0.438 nan 8.210 nan 0.000 0.560 466 A N 5.786 128.506 122.820 -0.167 0.000 2.425 466 A HA 0.527 4.847 4.320 -0.000 0.000 0.242 466 A C 0.239 177.744 177.584 -0.131 0.000 1.077 466 A CA -0.029 51.931 52.037 -0.129 0.000 0.781 466 A CB 0.372 19.324 19.000 -0.080 0.000 1.020 466 A HN 0.814 nan 8.150 nan 0.000 0.494 467 S N -0.131 115.606 115.700 0.063 0.000 2.596 467 S HA 0.920 5.390 4.470 -0.000 0.000 0.270 467 S C -0.011 174.788 174.600 0.330 0.000 1.155 467 S CA 0.259 58.541 58.200 0.136 0.000 0.827 467 S CB 1.404 64.560 63.200 -0.074 0.000 1.130 467 S HN 2.523 nan 8.310 nan 0.000 0.467 468 G N -0.243 108.666 108.800 0.181 0.000 2.341 468 G HA2 0.209 4.169 3.960 -0.000 0.000 0.059 468 G HA3 0.209 4.169 3.960 -0.000 0.000 0.059 468 G C -1.350 173.508 174.900 -0.070 0.000 0.897 468 G CA 0.192 45.292 45.100 0.000 0.000 1.142 468 G HN 1.504 nan 8.290 nan 0.000 0.433 469 C N 2.360 121.492 119.300 -0.280 0.000 2.437 469 C HA 0.545 5.005 4.460 -0.000 0.000 0.307 469 C C -1.361 173.408 174.990 -0.369 0.000 1.093 469 C CA -0.692 58.222 59.018 -0.172 0.000 1.463 469 C CB 1.251 29.064 27.740 0.120 0.000 1.926 469 C HN 0.484 nan 8.230 nan 0.000 0.420 470 P HA -0.024 nan 4.420 nan 0.000 0.220 470 P C 0.502 177.740 177.300 -0.103 0.000 1.148 470 P CA 1.209 64.234 63.100 -0.125 0.000 0.803 470 P CB 0.205 31.927 31.700 0.037 0.000 0.782 471 L N -2.493 118.672 121.223 -0.096 0.000 3.141 471 L HA 0.273 4.613 4.340 -0.000 0.000 0.263 471 L C 1.131 178.076 176.870 0.125 0.000 1.312 471 L CA -0.431 54.309 54.840 -0.166 0.000 1.012 471 L CB -0.365 41.494 42.059 -0.334 0.000 1.408 471 L HN -0.122 nan 8.230 nan 0.000 0.559 472 F N 0.892 120.841 119.950 -0.001 0.000 2.069 472 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 472 F C 0.984 176.814 175.800 0.051 0.000 1.113 472 F CA 0.756 58.763 58.000 0.013 0.000 1.214 472 F CB 0.217 39.200 39.000 -0.029 0.000 0.978 472 F HN 0.295 nan 8.300 nan 0.000 0.474 473 C N 1.041 120.391 119.300 0.084 0.000 2.752 473 C HA 0.478 4.938 4.460 -0.000 0.000 0.360 473 C C -2.738 172.190 174.990 -0.103 0.000 1.081 473 C CA -1.822 57.128 59.018 -0.114 0.000 1.272 473 C CB 0.925 28.522 27.740 -0.238 0.000 1.754 473 C HN 0.063 nan 8.230 nan 0.000 0.483 474 P HA 0.071 nan 4.420 nan 0.000 0.268 474 P C 0.811 177.975 177.300 -0.227 0.000 1.204 474 P CA 0.196 62.979 63.100 -0.529 0.000 0.768 474 P CB 0.730 32.176 31.700 -0.423 0.000 0.842 475 V N 2.594 122.411 119.914 -0.162 0.000 2.453 475 V HA -0.286 3.834 4.120 -0.000 0.000 0.252 475 V C 2.203 178.290 176.094 -0.010 0.000 1.068 475 V CA 2.768 65.051 62.300 -0.028 0.000 1.070 475 V CB -1.341 30.484 31.823 0.003 0.000 0.664 475 V HN 0.706 nan 8.190 nan 0.000 0.461 476 S N -0.065 115.606 115.700 -0.048 0.000 2.371 476 S HA -0.249 4.221 4.470 -0.000 0.000 0.224 476 S C 2.010 176.610 174.600 -0.000 0.000 1.029 476 S CA 1.518 59.709 58.200 -0.016 0.000 0.978 476 S CB -0.402 62.780 63.200 -0.030 0.000 0.833 476 S HN 0.619 nan 8.310 nan 0.000 0.466 477 K N 1.458 121.838 120.400 -0.034 0.000 2.063 477 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 477 K C 1.823 178.472 176.600 0.082 0.000 1.048 477 K CA 1.611 57.901 56.287 0.006 0.000 0.928 477 K CB -0.370 32.090 32.500 -0.066 0.000 0.713 477 K HN 0.769 nan 8.250 nan 0.000 0.442 478 M N -1.424 118.180 119.600 0.006 0.000 2.313 478 M HA 0.310 4.790 4.480 -0.000 0.000 0.213 478 M C 1.536 177.895 176.300 0.098 0.000 0.894 478 M CA 0.765 56.105 55.300 0.066 0.000 1.871 478 M CB -0.786 31.773 32.600 -0.069 0.000 1.110 478 M HN 0.083 nan 8.290 nan 0.000 0.905 479 E N 0.252 120.519 120.200 0.113 0.000 3.442 479 E HA -0.399 3.951 4.350 -0.000 0.000 0.345 479 E C 2.024 178.721 176.600 0.161 0.000 1.218 479 E CA 4.529 61.084 56.400 0.257 0.000 1.674 479 E CB -2.422 27.479 29.700 0.335 0.000 1.582 479 E HN 1.235 nan 8.360 nan 0.000 0.332 480 A N -0.356 122.537 122.820 0.121 0.000 1.853 480 A HA -0.072 4.248 4.320 -0.000 0.000 0.255 480 A C 2.386 180.010 177.584 0.067 0.000 2.273 480 A CA 5.144 57.229 52.037 0.079 0.000 0.797 480 A CB -1.293 17.739 19.000 0.054 0.000 0.844 480 A HN 2.342 nan 8.150 nan 0.000 0.520 481 K N -4.190 116.244 120.400 0.057 0.000 2.541 481 K HA 0.412 4.731 4.320 -0.000 0.000 0.306 481 K C 0.507 177.117 176.600 0.017 0.000 2.388 481 K CA 1.077 57.382 56.287 0.030 0.000 1.243 481 K CB -0.799 31.712 32.500 0.018 0.000 3.265 481 K HN 1.173 nan 8.250 nan 0.000 0.786 482 N N -0.561 118.139 118.700 -0.001 0.000 1.527 482 N HA -0.177 4.563 4.740 -0.000 0.000 0.109 482 N C 0.608 176.042 175.510 -0.126 0.000 0.829 482 N CA 1.935 54.957 53.050 -0.046 0.000 0.846 482 N CB -1.244 37.264 38.487 0.035 0.000 0.864 482 N HN 0.697 nan 8.380 nan 0.000 0.691 483 S N -1.905 113.615 115.700 -0.301 0.000 2.559 483 S HA 0.250 4.720 4.470 -0.000 0.000 0.226 483 S C 0.577 174.962 174.600 -0.358 0.000 1.000 483 S CA -0.277 57.728 58.200 -0.325 0.000 0.948 483 S CB -0.000 62.984 63.200 -0.359 0.000 0.870 483 S HN 0.433 nan 8.310 nan 0.000 0.497 484 Y N 1.368 121.639 120.300 -0.049 0.000 2.243 484 Y HA 0.155 4.705 4.550 -0.000 0.000 0.293 484 Y C 1.035 176.858 175.900 -0.127 0.000 1.124 484 Y CA 0.137 58.202 58.100 -0.058 0.000 1.159 484 Y CB -0.231 38.188 38.460 -0.070 0.000 1.008 484 Y HN 0.002 nan 8.280 nan 0.000 0.527 485 V N 2.209 122.082 119.914 -0.068 0.000 2.383 485 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 485 V C -0.207 175.833 176.094 -0.090 0.000 1.036 485 V CA -0.777 61.397 62.300 -0.211 0.000 0.889 485 V CB 1.147 32.758 31.823 -0.355 0.000 0.985 485 V HN 0.128 nan 8.190 nan 0.000 0.459 486 R N 3.462 123.933 120.500 -0.047 0.000 2.564 486 R HA 0.352 4.692 4.340 -0.000 0.000 0.284 486 R C -0.864 175.447 176.300 0.018 0.000 1.031 486 R CA -0.482 55.615 56.100 -0.005 0.000 0.904 486 R CB 1.281 31.588 30.300 0.012 0.000 1.199 486 R HN 0.769 nan 8.270 nan 0.000 0.443 487 D N 3.097 123.508 120.400 0.019 0.000 2.751 487 D HA -0.213 4.427 4.640 -0.000 0.000 0.233 487 D C -0.565 175.752 176.300 0.028 0.000 1.149 487 D CA 1.932 55.948 54.000 0.027 0.000 0.682 487 D CB -0.715 40.107 40.800 0.036 0.000 1.068 487 D HN 0.929 nan 8.370 nan 0.000 0.429 488 D N -1.692 118.728 120.400 0.034 0.000 2.699 488 D HA -0.181 4.459 4.640 -0.000 0.000 0.239 488 D C -0.598 175.732 176.300 0.049 0.000 1.136 488 D CA 1.465 55.509 54.000 0.073 0.000 0.668 488 D CB -0.854 39.993 40.800 0.078 0.000 1.060 488 D HN 0.715 nan 8.370 nan 0.000 0.429 489 A N -0.167 122.629 122.820 -0.039 0.000 2.604 489 A HA 0.741 5.061 4.320 -0.000 0.000 0.295 489 A C -0.404 177.050 177.584 -0.216 0.000 1.067 489 A CA -0.484 51.473 52.037 -0.133 0.000 0.683 489 A CB 1.269 20.163 19.000 -0.178 0.000 1.281 489 A HN 0.653 nan 8.150 nan 0.000 0.407 490 I N -2.374 118.008 120.570 -0.313 0.000 2.934 490 I HA 0.915 5.085 4.170 -0.000 0.000 0.306 490 I C -1.589 174.340 176.117 -0.313 0.000 1.110 490 I CA -1.056 60.115 61.300 -0.216 0.000 1.019 490 I CB 2.176 40.020 38.000 -0.261 0.000 1.227 490 I HN 0.411 nan 8.210 nan 0.000 0.434 491 F N 4.258 124.168 119.950 -0.068 0.000 2.493 491 F HA 0.586 5.113 4.527 -0.000 0.000 0.329 491 F C -0.262 175.531 175.800 -0.012 0.000 1.126 491 F CA -0.708 57.261 58.000 -0.052 0.000 0.937 491 F CB 1.832 40.809 39.000 -0.039 0.000 1.146 491 F HN 0.175 nan 8.300 nan 0.000 0.442 492 I N 3.201 123.863 120.570 0.154 0.000 2.412 492 I HA 0.388 4.558 4.170 -0.000 0.000 0.296 492 I C -0.359 175.875 176.117 0.196 0.000 0.987 492 I CA -0.845 60.566 61.300 0.185 0.000 1.180 492 I CB 1.807 39.953 38.000 0.243 0.000 1.340 492 I HN 0.562 nan 8.210 nan 0.000 0.455 493 K N 4.264 124.747 120.400 0.138 0.000 2.397 493 K HA 0.802 5.122 4.320 -0.000 0.000 0.253 493 K C -1.372 175.273 176.600 0.075 0.000 0.932 493 K CA -0.501 55.830 56.287 0.072 0.000 0.795 493 K CB 2.301 34.799 32.500 -0.004 0.000 1.159 493 K HN 0.761 nan 8.250 nan 0.000 0.424 494 A N 4.867 127.716 122.820 0.049 0.000 2.355 494 A HA 0.719 5.039 4.320 -0.000 0.000 0.317 494 A C -1.006 176.583 177.584 0.009 0.000 1.094 494 A CA -0.825 51.241 52.037 0.047 0.000 0.764 494 A CB 0.631 19.693 19.000 0.104 0.000 1.230 494 A HN 0.715 nan 8.150 nan 0.000 0.448 495 I N 2.633 123.217 120.570 0.022 0.000 2.500 495 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 495 I C -0.961 175.166 176.117 0.017 0.000 1.063 495 I CA -0.740 60.578 61.300 0.029 0.000 1.062 495 I CB 2.071 40.072 38.000 0.002 0.000 1.223 495 I HN 0.298 nan 8.210 nan 0.000 0.435 496 V N 5.076 125.054 119.914 0.107 0.000 2.370 496 V HA 0.158 4.278 4.120 -0.000 0.000 0.279 496 V C 0.308 176.424 176.094 0.037 0.000 1.029 496 V CA -0.523 61.819 62.300 0.071 0.000 0.870 496 V CB 1.497 33.468 31.823 0.246 0.000 0.984 496 V HN 0.699 nan 8.190 nan 0.000 0.451 497 D N 4.131 124.502 120.400 -0.047 0.000 2.455 497 D HA 0.068 4.708 4.640 -0.000 0.000 0.241 497 D C 0.517 176.797 176.300 -0.034 0.000 1.138 497 D CA -0.007 53.965 54.000 -0.046 0.000 0.877 497 D CB 1.274 42.021 40.800 -0.089 0.000 1.187 497 D HN 0.493 nan 8.370 nan 0.000 0.451 498 L N 3.038 124.260 121.223 -0.003 0.000 2.700 498 L HA 0.078 4.418 4.340 -0.000 0.000 0.234 498 L C 0.854 177.718 176.870 -0.011 0.000 1.156 498 L CA -0.173 54.675 54.840 0.014 0.000 0.946 498 L CB 0.072 42.162 42.059 0.051 0.000 1.216 498 L HN 0.281 nan 8.230 nan 0.000 0.493 499 T N 0.994 115.525 114.554 -0.038 0.000 2.871 499 T HA 0.222 4.572 4.350 -0.000 0.000 0.296 499 T C 1.263 175.934 174.700 -0.050 0.000 0.998 499 T CA 1.132 63.207 62.100 -0.042 0.000 1.162 499 T CB 0.801 69.636 68.868 -0.055 0.000 0.947 499 T HN 0.635 nan 8.240 nan 0.000 0.536 500 G N 2.501 111.282 108.800 -0.032 0.000 2.176 500 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.253 500 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.253 500 G C -0.003 174.886 174.900 -0.019 0.000 0.979 500 G CA 0.033 45.114 45.100 -0.033 0.000 0.641 500 G HN 0.646 nan 8.290 nan 0.000 0.530 501 L N 0.000 121.221 121.223 -0.003 0.000 2.949 501 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 501 L CA 0.000 54.850 54.840 0.017 0.000 0.813 501 L CB 0.000 42.091 42.059 0.053 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502