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 3q0c_1_X DATA FIRST_RESID 362 DATA SEQUENCE QIIGTVPGVE VGDEFQYRME LNLLGIHRPS QSGIDYMKDD GGELVATSIV DATA SEQUENCE SSGGYNDVLD NSDVLIYTGQ GGNVGXXXXX EPPKDQQLVT GNLALKNSIN DATA SEQUENCE KKNPVRVIRG IXXXXXXXXX XXKNYVYDGL YLVEEYWEET GSHGKLVFKF DATA SEQUENCE KLRRIPGQPE LPW 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 362 Q HA 0.000 nan 4.340 nan 0.000 0.214 362 Q C 0.000 175.964 176.000 -0.061 0.000 1.003 362 Q CA 0.000 55.755 55.803 -0.079 0.000 1.022 362 Q CB 0.000 28.684 28.738 -0.090 0.000 1.108 363 I N 1.854 122.389 120.570 -0.057 0.000 2.519 363 I HA 0.334 4.504 4.170 0.000 0.000 0.287 363 I C 0.736 176.833 176.117 -0.033 0.000 1.047 363 I CA -0.351 60.924 61.300 -0.043 0.000 1.381 363 I CB 0.944 38.916 38.000 -0.046 0.000 1.417 363 I HN 0.310 nan 8.210 nan 0.000 0.540 364 I N 5.142 125.700 120.570 -0.021 0.000 2.353 364 I HA 0.500 4.671 4.170 0.000 0.000 0.293 364 I C 0.863 176.982 176.117 0.003 0.000 0.992 364 I CA 0.159 61.454 61.300 -0.008 0.000 1.268 364 I CB 1.044 39.041 38.000 -0.006 0.000 1.387 364 I HN 0.921 nan 8.210 nan 0.000 0.478 365 G N 4.581 113.393 108.800 0.019 0.000 2.508 365 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 365 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 365 G C -0.104 174.822 174.900 0.043 0.000 1.287 365 G CA -0.677 44.447 45.100 0.040 0.000 0.916 365 G HN 0.533 nan 8.290 nan 0.000 0.574 366 T N 0.497 115.081 114.554 0.051 0.000 2.928 366 T HA 0.423 4.773 4.350 0.000 0.000 0.305 366 T C 0.494 175.183 174.700 -0.018 0.000 1.035 366 T CA 0.462 62.586 62.100 0.040 0.000 1.145 366 T CB 0.898 69.801 68.868 0.059 0.000 0.963 366 T HN 0.984 nan 8.240 nan 0.000 0.545 367 V N 7.848 127.718 119.914 -0.074 0.000 2.398 367 V HA 0.297 4.417 4.120 0.000 0.000 0.286 367 V C -2.029 174.022 176.094 -0.071 0.000 1.026 367 V CA -2.189 60.059 62.300 -0.087 0.000 0.868 367 V CB 1.411 33.152 31.823 -0.137 0.000 0.982 367 V HN 0.729 nan 8.190 nan 0.000 0.443 368 P HA 0.094 nan 4.420 nan 0.000 0.259 368 P C 1.036 178.319 177.300 -0.028 0.000 1.163 368 P CA 1.770 64.853 63.100 -0.028 0.000 0.760 368 P CB 0.270 31.955 31.700 -0.025 0.000 0.762 369 G N 1.764 110.556 108.800 -0.013 0.000 2.284 369 G HA2 -0.249 3.712 3.960 0.000 0.000 0.247 369 G HA3 -0.249 3.712 3.960 0.000 0.000 0.247 369 G C 0.080 174.982 174.900 0.004 0.000 1.012 369 G CA 0.046 45.144 45.100 -0.003 0.000 0.618 369 G HN 0.541 nan 8.290 nan 0.000 0.521 370 V N 2.697 122.596 119.914 -0.024 0.000 2.372 370 V HA 0.507 4.627 4.120 0.000 0.000 0.261 370 V C 0.125 176.217 176.094 -0.004 0.000 1.055 370 V CA -0.643 61.635 62.300 -0.037 0.000 0.930 370 V CB 1.229 32.935 31.823 -0.194 0.000 1.031 370 V HN 0.311 nan 8.190 nan 0.000 0.479 371 E N 2.831 123.084 120.200 0.089 0.000 2.248 371 E HA 0.434 4.785 4.350 0.000 0.000 0.272 371 E C -0.198 176.598 176.600 0.326 0.000 1.008 371 E CA -0.821 55.675 56.400 0.161 0.000 0.856 371 E CB 2.273 32.029 29.700 0.093 0.000 1.120 371 E HN 0.345 nan 8.360 nan 0.000 0.397 372 V N 1.433 121.543 119.914 0.325 0.000 2.694 372 V HA 0.182 4.302 4.120 0.000 0.000 0.306 372 V C 1.561 177.745 176.094 0.150 0.000 1.054 372 V CA 1.909 64.353 62.300 0.239 0.000 1.161 372 V CB 0.310 32.174 31.823 0.068 0.000 0.916 372 V HN 1.024 nan 8.190 nan 0.000 0.490 373 G N 3.688 112.564 108.800 0.126 0.000 2.241 373 G HA2 -0.207 3.753 3.960 0.000 0.000 0.244 373 G HA3 -0.207 3.753 3.960 0.000 0.000 0.244 373 G C -0.010 174.919 174.900 0.048 0.000 0.998 373 G CA 0.080 45.222 45.100 0.070 0.000 0.621 373 G HN 0.700 nan 8.290 nan 0.000 0.519 374 D N 1.994 122.441 120.400 0.077 0.000 2.488 374 D HA 0.442 5.082 4.640 0.000 0.000 0.238 374 D C 0.784 176.903 176.300 -0.303 0.000 1.138 374 D CA 0.720 54.657 54.000 -0.105 0.000 0.873 374 D CB 0.595 41.373 40.800 -0.036 0.000 1.183 374 D HN 0.614 nan 8.370 nan 0.000 0.458 375 E N 0.832 120.679 120.200 -0.587 0.000 2.249 375 E HA 0.657 5.007 4.350 0.000 0.000 0.263 375 E C -0.742 175.244 176.600 -1.023 0.000 0.950 375 E CA -0.766 55.323 56.400 -0.518 0.000 0.827 375 E CB 1.445 31.024 29.700 -0.201 0.000 1.220 375 E HN 0.245 nan 8.360 nan 0.000 0.411 376 F N 0.241 120.241 119.950 0.083 0.000 2.608 376 F HA 0.170 4.697 4.527 0.000 0.000 0.309 376 F C 0.898 176.773 175.800 0.125 0.000 1.103 376 F CA -0.776 57.258 58.000 0.055 0.000 0.954 376 F CB 1.556 40.567 39.000 0.017 0.000 1.267 376 F HN 0.322 nan 8.300 nan 0.000 0.444 377 Q N 1.441 121.377 119.800 0.227 0.000 2.163 377 Q HA -0.003 4.337 4.340 0.000 0.000 0.198 377 Q C -0.957 175.286 176.000 0.405 0.000 0.954 377 Q CA 1.262 57.210 55.803 0.242 0.000 0.851 377 Q CB 0.484 29.352 28.738 0.216 0.000 0.928 377 Q HN 0.761 nan 8.270 nan 0.000 0.459 378 Y N -4.250 116.237 120.300 0.312 0.000 2.597 378 Y HA 0.492 5.042 4.550 0.000 0.000 0.340 378 Y C 0.550 176.509 175.900 0.098 0.000 1.097 378 Y CA -1.201 57.068 58.100 0.281 0.000 1.037 378 Y CB 0.518 39.080 38.460 0.171 0.000 1.305 378 Y HN -0.354 nan 8.280 nan 0.000 0.463 379 R N 0.827 121.454 120.500 0.212 0.000 2.127 379 R HA -0.093 4.247 4.340 0.000 0.000 0.238 379 R C 1.488 177.777 176.300 -0.017 0.000 1.134 379 R CA 1.584 57.632 56.100 -0.087 0.000 0.975 379 R CB -0.231 30.048 30.300 -0.034 0.000 0.865 379 R HN 0.838 nan 8.270 nan 0.000 0.447 380 M N 0.626 120.357 119.600 0.218 0.000 2.374 380 M HA -0.078 4.402 4.480 0.000 0.000 0.264 380 M C 1.706 177.982 176.300 -0.039 0.000 1.067 380 M CA 1.238 56.630 55.300 0.154 0.000 1.103 380 M CB -0.543 32.269 32.600 0.353 0.000 1.402 380 M HN 0.167 nan 8.290 nan 0.000 0.444 381 E N 0.350 120.371 120.200 -0.297 0.000 2.110 381 E HA -0.164 4.187 4.350 0.000 0.000 0.193 381 E C 2.091 178.496 176.600 -0.325 0.000 0.988 381 E CA 0.985 57.182 56.400 -0.339 0.000 0.804 381 E CB -0.207 29.248 29.700 -0.409 0.000 0.745 381 E HN 0.477 nan 8.360 nan 0.000 0.458 382 L N 1.407 122.393 121.223 -0.396 0.000 2.046 382 L HA -0.183 4.157 4.340 0.000 0.000 0.208 382 L C 2.568 179.283 176.870 -0.258 0.000 1.077 382 L CA 0.829 55.402 54.840 -0.446 0.000 0.747 382 L CB -0.679 41.144 42.059 -0.393 0.000 0.896 382 L HN 0.218 nan 8.230 nan 0.000 0.432 383 N N 0.875 119.472 118.700 -0.171 0.000 2.084 383 N HA -0.190 4.550 4.740 0.000 0.000 0.190 383 N C 1.897 177.339 175.510 -0.113 0.000 1.030 383 N CA 1.470 54.446 53.050 -0.124 0.000 0.849 383 N CB -0.005 38.435 38.487 -0.079 0.000 1.012 383 N HN 0.101 nan 8.380 nan 0.000 0.423 384 L N 1.600 122.762 121.223 -0.102 0.000 2.012 384 L HA -0.073 4.267 4.340 0.000 0.000 0.210 384 L C 2.404 179.221 176.870 -0.089 0.000 1.073 384 L CA 1.182 55.977 54.840 -0.076 0.000 0.748 384 L CB -1.253 40.773 42.059 -0.055 0.000 0.891 384 L HN 0.257 nan 8.230 nan 0.000 0.431 385 L N -1.111 120.037 121.223 -0.126 0.000 2.465 385 L HA 0.049 4.389 4.340 0.000 0.000 0.224 385 L C 1.534 178.325 176.870 -0.130 0.000 1.145 385 L CA 0.715 55.483 54.840 -0.120 0.000 0.834 385 L CB -0.644 41.328 42.059 -0.145 0.000 0.944 385 L HN 0.586 nan 8.230 nan 0.000 0.451 386 G N -0.135 108.581 108.800 -0.140 0.000 2.141 386 G HA2 -0.283 3.677 3.960 0.000 0.000 0.242 386 G HA3 -0.283 3.677 3.960 0.000 0.000 0.242 386 G C 0.766 175.580 174.900 -0.143 0.000 0.982 386 G CA 0.389 45.413 45.100 -0.126 0.000 0.662 386 G HN 0.336 nan 8.290 nan 0.000 0.527 387 I N -0.699 119.758 120.570 -0.188 0.000 2.193 387 I HA 0.082 4.252 4.170 0.000 0.000 0.240 387 I C 1.237 177.311 176.117 -0.073 0.000 1.084 387 I CA 1.232 62.413 61.300 -0.197 0.000 1.365 387 I CB 0.015 37.811 38.000 -0.341 0.000 1.064 387 I HN 0.354 nan 8.210 nan 0.000 0.410 388 H N 0.209 119.151 119.070 -0.212 0.000 3.017 388 H HA 0.336 4.892 4.556 0.000 0.000 0.340 388 H C 0.226 175.464 175.328 -0.151 0.000 1.014 388 H CA -0.534 55.414 56.048 -0.167 0.000 1.341 388 H CB 1.506 31.159 29.762 -0.181 0.000 1.739 388 H HN 0.014 nan 8.280 nan 0.000 0.506 389 R N 2.612 122.859 120.500 -0.422 0.000 2.062 389 R HA 0.065 4.406 4.340 0.000 0.000 0.226 389 R C -1.655 174.483 176.300 -0.270 0.000 1.125 389 R CA 0.003 55.929 56.100 -0.291 0.000 0.966 389 R CB -0.980 29.171 30.300 -0.249 0.000 0.861 389 R HN 0.406 nan 8.270 nan 0.000 0.433 390 P HA -0.052 nan 4.420 nan 0.000 0.265 390 P C 0.272 177.536 177.300 -0.059 0.000 1.187 390 P CA 0.668 63.659 63.100 -0.182 0.000 0.766 390 P CB 0.947 32.551 31.700 -0.160 0.000 0.820 391 S N 1.574 117.264 115.700 -0.018 0.000 2.436 391 S HA -0.142 4.329 4.470 0.000 0.000 0.228 391 S C 1.493 176.126 174.600 0.055 0.000 1.014 391 S CA 0.979 59.191 58.200 0.020 0.000 0.950 391 S CB -0.261 62.948 63.200 0.016 0.000 0.784 391 S HN 0.581 nan 8.310 nan 0.000 0.504 392 Q N 0.048 119.888 119.800 0.066 0.000 2.546 392 Q HA 0.309 4.650 4.340 0.000 0.000 0.226 392 Q C 0.382 176.458 176.000 0.127 0.000 0.769 392 Q CA 0.072 55.930 55.803 0.092 0.000 0.954 392 Q CB 0.681 29.462 28.738 0.071 0.000 1.319 392 Q HN 0.436 nan 8.270 nan 0.000 0.534 393 S N -0.329 115.441 115.700 0.117 0.000 2.552 393 S HA 0.098 4.568 4.470 0.000 0.000 0.289 393 S C 1.155 175.893 174.600 0.230 0.000 1.304 393 S CA 0.551 58.839 58.200 0.147 0.000 1.063 393 S CB 1.059 64.326 63.200 0.110 0.000 0.848 393 S HN 0.492 nan 8.310 nan 0.000 0.499 394 G N 4.068 112.997 108.800 0.216 0.000 2.484 394 G HA2 0.135 4.095 3.960 0.000 0.000 0.218 394 G HA3 0.135 4.095 3.960 0.000 0.000 0.218 394 G C 0.341 175.401 174.900 0.266 0.000 1.130 394 G CA 0.254 45.497 45.100 0.239 0.000 0.784 394 G HN 0.704 nan 8.290 nan 0.000 0.543 395 I N 0.579 121.290 120.570 0.236 0.000 2.404 395 I HA 0.343 4.513 4.170 0.000 0.000 0.293 395 I C -1.365 174.872 176.117 0.201 0.000 0.992 395 I CA -0.921 60.494 61.300 0.190 0.000 1.149 395 I CB 2.220 40.249 38.000 0.048 0.000 1.315 395 I HN -0.193 nan 8.210 nan 0.000 0.446 396 D N 5.609 126.110 120.400 0.168 0.000 2.362 396 D HA 0.520 5.161 4.640 0.000 0.000 0.247 396 D C -1.252 175.120 176.300 0.119 0.000 1.050 396 D CA -0.043 53.956 54.000 -0.001 0.000 0.839 396 D CB 1.312 41.923 40.800 -0.314 0.000 1.283 396 D HN 0.423 nan 8.370 nan 0.000 0.477 397 Y N 0.591 120.824 120.300 -0.111 0.000 2.715 397 Y HA 0.707 5.257 4.550 0.000 0.000 0.331 397 Y C -0.680 175.169 175.900 -0.085 0.000 1.197 397 Y CA -1.221 56.822 58.100 -0.095 0.000 1.079 397 Y CB 1.138 39.539 38.460 -0.097 0.000 1.298 397 Y HN 0.388 nan 8.280 nan 0.000 0.477 398 M N -0.232 119.359 119.600 -0.016 0.000 3.008 398 M HA 0.604 5.084 4.480 0.000 0.000 0.271 398 M C -2.258 174.056 176.300 0.023 0.000 1.265 398 M CA -1.071 54.172 55.300 -0.096 0.000 0.817 398 M CB 2.493 35.038 32.600 -0.092 0.000 1.638 398 M HN 0.625 nan 8.290 nan 0.000 0.479 399 K N 1.220 121.615 120.400 -0.009 0.000 2.110 399 K HA 0.438 4.758 4.320 0.000 0.000 0.263 399 K C -1.067 175.532 176.600 -0.002 0.000 0.975 399 K CA -0.682 55.612 56.287 0.012 0.000 0.895 399 K CB 1.148 33.649 32.500 0.002 0.000 1.060 399 K HN 0.675 nan 8.250 nan 0.000 0.448 400 D N 0.086 120.488 120.400 0.002 0.000 2.506 400 D HA 0.089 4.729 4.640 0.000 0.000 0.272 400 D C 0.927 177.223 176.300 -0.006 0.000 1.214 400 D CA -0.156 53.842 54.000 -0.004 0.000 1.067 400 D CB -0.247 40.552 40.800 -0.002 0.000 1.117 400 D HN 0.577 nan 8.370 nan 0.000 0.578 401 D N -1.385 119.012 120.400 -0.006 0.000 2.239 401 D HA -0.064 4.576 4.640 0.000 0.000 0.202 401 D C 1.680 177.977 176.300 -0.005 0.000 0.993 401 D CA 1.647 55.644 54.000 -0.006 0.000 0.874 401 D CB -0.746 40.051 40.800 -0.005 0.000 0.922 401 D HN 0.578 nan 8.370 nan 0.000 0.464 402 G N -2.623 106.175 108.800 -0.003 0.000 3.277 402 G HA2 0.446 4.406 3.960 0.000 0.000 0.243 402 G HA3 0.446 4.406 3.960 0.000 0.000 0.243 402 G C 1.390 176.290 174.900 -0.001 0.000 1.107 402 G CA 0.587 45.686 45.100 -0.002 0.000 0.771 402 G HN 1.430 nan 8.290 nan 0.000 0.544 403 G N -1.491 107.309 108.800 -0.001 0.000 2.162 403 G HA2 0.056 4.016 3.960 0.000 0.000 0.260 403 G HA3 0.056 4.016 3.960 0.000 0.000 0.260 403 G C 0.263 175.167 174.900 0.007 0.000 0.976 403 G CA 0.990 46.091 45.100 0.002 0.000 0.655 403 G HN 1.155 nan 8.290 nan 0.000 0.533 404 E N 0.478 120.680 120.200 0.003 0.000 2.343 404 E HA 0.729 5.079 4.350 0.000 0.000 0.269 404 E C 0.670 177.277 176.600 0.010 0.000 1.047 404 E CA -0.385 56.016 56.400 0.001 0.000 0.874 404 E CB 0.581 30.276 29.700 -0.008 0.000 1.033 404 E HN 0.792 nan 8.360 nan 0.000 0.409 405 L N 1.314 122.543 121.223 0.009 0.000 2.416 405 L HA 0.470 4.810 4.340 0.000 0.000 0.272 405 L C 0.412 177.285 176.870 0.004 0.000 1.161 405 L CA -0.432 54.433 54.840 0.043 0.000 0.845 405 L CB 0.695 42.750 42.059 -0.006 0.000 1.119 405 L HN 0.651 nan 8.230 nan 0.000 0.464 406 V N 0.284 120.226 119.914 0.047 0.000 3.007 406 V HA 0.882 5.003 4.120 0.000 0.000 0.311 406 V C -0.251 175.865 176.094 0.036 0.000 1.120 406 V CA -0.893 61.409 62.300 0.005 0.000 0.980 406 V CB 1.738 33.560 31.823 -0.001 0.000 1.033 406 V HN 0.799 nan 8.190 nan 0.000 0.429 407 A N 2.081 124.886 122.820 -0.025 0.000 2.310 407 A HA 0.730 5.050 4.320 0.000 0.000 0.299 407 A C 0.960 178.537 177.584 -0.012 0.000 1.147 407 A CA 0.183 52.207 52.037 -0.023 0.000 0.818 407 A CB 1.157 20.083 19.000 -0.124 0.000 1.096 407 A HN 1.781 nan 8.150 nan 0.000 0.495 408 T N -1.903 112.655 114.554 0.006 0.000 2.978 408 T HA 0.392 4.742 4.350 0.000 0.000 0.248 408 T C 0.450 175.161 174.700 0.019 0.000 1.018 408 T CA 0.786 62.888 62.100 0.003 0.000 1.026 408 T CB -0.364 68.496 68.868 -0.014 0.000 1.032 408 T HN 1.685 nan 8.240 nan 0.000 0.485 409 S N 0.866 116.589 115.700 0.038 0.000 2.565 409 S HA 0.669 5.140 4.470 0.000 0.000 0.274 409 S C -1.284 173.326 174.600 0.016 0.000 1.144 409 S CA -1.187 57.049 58.200 0.059 0.000 0.849 409 S CB 1.250 64.559 63.200 0.182 0.000 1.103 409 S HN 0.900 nan 8.310 nan 0.000 0.455 410 I N -1.440 119.002 120.570 -0.212 0.000 2.865 410 I HA 0.931 5.101 4.170 0.000 0.000 0.302 410 I C -1.566 174.274 176.117 -0.461 0.000 1.140 410 I CA -1.441 59.630 61.300 -0.382 0.000 1.021 410 I CB 2.133 39.676 38.000 -0.763 0.000 1.233 410 I HN 0.487 nan 8.210 nan 0.000 0.427 411 V N 2.705 122.414 119.914 -0.342 0.000 2.448 411 V HA 0.442 4.563 4.120 0.000 0.000 0.295 411 V C -0.089 176.086 176.094 0.134 0.000 1.025 411 V CA -0.400 61.797 62.300 -0.172 0.000 0.859 411 V CB 1.540 33.240 31.823 -0.206 0.000 0.988 411 V HN 0.802 nan 8.190 nan 0.000 0.431 412 S N 2.439 118.230 115.700 0.152 0.000 2.601 412 S HA 0.418 4.888 4.470 0.000 0.000 0.312 412 S C 0.635 175.345 174.600 0.183 0.000 1.107 412 S CA -0.010 58.343 58.200 0.255 0.000 1.129 412 S CB 0.747 64.084 63.200 0.228 0.000 0.982 412 S HN 0.963 nan 8.310 nan 0.000 0.469 413 S N 2.285 118.100 115.700 0.191 0.000 2.780 413 S HA 0.473 4.943 4.470 0.000 0.000 0.248 413 S C 1.218 175.879 174.600 0.101 0.000 1.036 413 S CA 0.154 58.444 58.200 0.149 0.000 1.061 413 S CB 0.579 63.917 63.200 0.229 0.000 1.037 413 S HN 1.409 nan 8.310 nan 0.000 0.584 414 G N 0.769 109.636 108.800 0.112 0.000 2.184 414 G HA2 -0.164 3.797 3.960 0.000 0.000 0.206 414 G HA3 -0.164 3.797 3.960 0.000 0.000 0.206 414 G C 1.034 175.981 174.900 0.078 0.000 0.995 414 G CA -0.042 45.107 45.100 0.080 0.000 0.651 414 G HN 0.929 nan 8.290 nan 0.000 0.511 415 G N -0.632 108.245 108.800 0.127 0.000 2.479 415 G HA2 0.228 4.188 3.960 0.000 0.000 0.220 415 G HA3 0.228 4.188 3.960 0.000 0.000 0.220 415 G C 0.698 175.561 174.900 -0.063 0.000 1.115 415 G CA 1.581 46.730 45.100 0.083 0.000 0.757 415 G HN 0.633 nan 8.290 nan 0.000 0.560 416 Y N -2.286 117.995 120.300 -0.032 0.000 2.965 416 Y HA 0.411 4.961 4.550 0.000 0.000 0.310 416 Y C -0.247 175.634 175.900 -0.032 0.000 1.480 416 Y CA -1.350 56.722 58.100 -0.047 0.000 1.094 416 Y CB 0.888 39.285 38.460 -0.104 0.000 1.377 416 Y HN -0.262 nan 8.280 nan 0.000 0.514 417 N N 1.909 120.709 118.700 0.166 0.000 3.322 417 N HA 0.121 4.862 4.740 0.000 0.000 0.290 417 N C -1.581 173.973 175.510 0.072 0.000 1.297 417 N CA -0.001 53.105 53.050 0.094 0.000 1.167 417 N CB -0.261 38.275 38.487 0.081 0.000 1.434 417 N HN 0.475 nan 8.380 nan 0.000 0.526 418 D N 0.021 120.459 120.400 0.064 0.000 2.304 418 D HA 0.127 4.767 4.640 0.000 0.000 0.247 418 D C 0.335 176.684 176.300 0.081 0.000 1.089 418 D CA -0.150 53.884 54.000 0.057 0.000 0.910 418 D CB 2.183 43.027 40.800 0.074 0.000 1.199 418 D HN -0.071 nan 8.370 nan 0.000 0.426 419 V N 2.885 122.856 119.914 0.095 0.000 2.320 419 V HA 0.101 4.222 4.120 0.000 0.000 0.265 419 V C 0.090 176.243 176.094 0.098 0.000 1.048 419 V CA -0.438 61.920 62.300 0.097 0.000 0.865 419 V CB 0.570 32.460 31.823 0.113 0.000 1.043 419 V HN 0.277 nan 8.190 nan 0.000 0.474 420 L N 5.745 127.018 121.223 0.084 0.000 2.784 420 L HA 0.393 4.733 4.340 0.000 0.000 0.241 420 L C 0.505 177.416 176.870 0.069 0.000 1.352 420 L CA -0.468 54.419 54.840 0.079 0.000 0.911 420 L CB 0.346 42.447 42.059 0.071 0.000 1.227 420 L HN 0.708 nan 8.230 nan 0.000 0.501 421 D N -1.021 119.422 120.400 0.072 0.000 2.228 421 D HA -0.015 4.625 4.640 0.000 0.000 0.259 421 D C 0.215 176.551 176.300 0.061 0.000 1.249 421 D CA -0.119 53.918 54.000 0.061 0.000 0.997 421 D CB 0.445 41.282 40.800 0.061 0.000 1.151 421 D HN 0.029 nan 8.370 nan 0.000 0.536 422 N N -0.783 117.948 118.700 0.051 0.000 3.025 422 N HA 0.186 4.927 4.740 0.000 0.000 0.315 422 N C -0.741 174.796 175.510 0.046 0.000 1.511 422 N CA -0.192 52.886 53.050 0.047 0.000 1.097 422 N CB 0.090 38.598 38.487 0.034 0.000 1.395 422 N HN 0.466 nan 8.380 nan 0.000 0.511 423 S N -0.808 114.929 115.700 0.061 0.000 2.811 423 S HA 0.327 4.797 4.470 0.000 0.000 0.311 423 S C 0.496 175.136 174.600 0.066 0.000 1.152 423 S CA -0.693 57.540 58.200 0.054 0.000 0.864 423 S CB 1.655 64.889 63.200 0.057 0.000 1.226 423 S HN 0.152 nan 8.310 nan 0.000 0.541 424 D N -0.126 120.299 120.400 0.040 0.000 2.349 424 D HA 0.092 4.732 4.640 0.000 0.000 0.224 424 D C 0.195 176.543 176.300 0.080 0.000 1.029 424 D CA 0.132 54.135 54.000 0.005 0.000 0.879 424 D CB -0.180 40.590 40.800 -0.049 0.000 0.906 424 D HN 0.231 nan 8.370 nan 0.000 0.528 425 V N 1.236 121.229 119.914 0.131 0.000 2.513 425 V HA 0.405 4.525 4.120 0.000 0.000 0.299 425 V C -0.323 175.892 176.094 0.201 0.000 1.035 425 V CA -0.978 61.428 62.300 0.176 0.000 0.889 425 V CB 2.386 34.291 31.823 0.136 0.000 0.988 425 V HN 0.176 nan 8.190 nan 0.000 0.440 426 L N 5.443 126.797 121.223 0.218 0.000 2.409 426 L HA 0.618 4.958 4.340 0.000 0.000 0.272 426 L C -1.339 175.627 176.870 0.160 0.000 0.980 426 L CA -0.621 54.312 54.840 0.155 0.000 0.826 426 L CB 1.651 43.741 42.059 0.052 0.000 1.268 426 L HN 0.441 nan 8.230 nan 0.000 0.407 427 I N 5.006 125.670 120.570 0.157 0.000 2.307 427 I HA 0.221 4.391 4.170 0.000 0.000 0.289 427 I C -0.717 175.497 176.117 0.161 0.000 1.021 427 I CA -0.324 61.065 61.300 0.148 0.000 1.224 427 I CB 0.693 38.782 38.000 0.148 0.000 1.376 427 I HN 0.497 nan 8.210 nan 0.000 0.470 428 Y N 5.363 125.675 120.300 0.020 0.000 2.341 428 Y HA 0.406 4.956 4.550 0.000 0.000 0.337 428 Y C 0.499 176.428 175.900 0.049 0.000 1.014 428 Y CA -0.411 57.699 58.100 0.016 0.000 1.111 428 Y CB 1.428 39.883 38.460 -0.008 0.000 1.194 428 Y HN 0.559 nan 8.280 nan 0.000 0.462 429 T N 4.938 119.247 114.554 -0.409 0.000 2.897 429 T HA 0.386 4.737 4.350 0.000 0.000 0.294 429 T C 0.579 175.043 174.700 -0.392 0.000 1.004 429 T CA -0.013 61.892 62.100 -0.325 0.000 1.106 429 T CB 0.772 69.469 68.868 -0.285 0.000 0.949 429 T HN 0.946 nan 8.240 nan 0.000 0.520 430 G N 1.662 110.451 108.800 -0.018 0.000 2.699 430 G HA2 0.361 4.321 3.960 0.000 0.000 0.246 430 G HA3 0.361 4.321 3.960 0.000 0.000 0.246 430 G C -0.084 174.685 174.900 -0.218 0.000 1.219 430 G CA -0.625 44.547 45.100 0.120 0.000 0.866 430 G HN 0.813 nan 8.290 nan 0.000 0.572 431 Q N -0.606 119.136 119.800 -0.095 0.000 2.205 431 Q HA 0.634 4.975 4.340 0.000 0.000 0.249 431 Q C 0.297 176.361 176.000 0.107 0.000 0.948 431 Q CA -0.276 55.477 55.803 -0.085 0.000 0.895 431 Q CB 1.565 30.290 28.738 -0.022 0.000 1.249 431 Q HN 1.750 nan 8.270 nan 0.000 0.458 432 G N -0.449 108.474 108.800 0.205 0.000 2.610 432 G HA2 0.180 4.141 3.960 0.000 0.000 0.304 432 G HA3 0.180 4.141 3.960 0.000 0.000 0.304 432 G C 0.470 175.452 174.900 0.137 0.000 1.309 432 G CA 0.031 45.224 45.100 0.156 0.000 0.906 432 G HN 1.840 nan 8.290 nan 0.000 0.521 433 G N -0.828 108.012 108.800 0.066 0.000 2.148 433 G HA2 -0.077 3.884 3.960 0.000 0.000 0.254 433 G HA3 -0.077 3.884 3.960 0.000 0.000 0.254 433 G C 0.549 175.420 174.900 -0.048 0.000 0.981 433 G CA 1.040 46.143 45.100 0.006 0.000 0.670 433 G HN 2.506 nan 8.290 nan 0.000 0.528 434 N N -2.054 116.631 118.700 -0.024 0.000 2.608 434 N HA -0.161 4.579 4.740 0.000 0.000 0.273 434 N C 0.926 176.364 175.510 -0.120 0.000 1.133 434 N CA 1.174 54.184 53.050 -0.067 0.000 0.726 434 N CB -0.986 37.457 38.487 -0.074 0.000 0.890 434 N HN 0.760 nan 8.380 nan 0.000 0.548 435 V N -0.985 118.849 119.914 -0.132 0.000 3.480 435 V HA 0.170 4.290 4.120 0.000 0.000 0.263 435 V C 1.841 177.700 176.094 -0.391 0.000 1.442 435 V CA 0.817 63.007 62.300 -0.185 0.000 1.053 435 V CB 0.611 32.435 31.823 0.001 0.000 0.846 435 V HN 0.574 nan 8.190 nan 0.000 0.440 443 P HA 0.405 nan 4.420 nan 0.000 0.297 443 P C -2.543 174.725 177.300 -0.054 0.000 1.342 443 P CA -1.481 61.599 63.100 -0.034 0.000 0.801 443 P CB 0.722 32.411 31.700 -0.019 0.000 0.920 444 P HA 0.106 nan 4.420 nan 0.000 0.264 444 P C -0.421 176.820 177.300 -0.098 0.000 1.183 444 P CA 0.156 63.159 63.100 -0.161 0.000 0.763 444 P CB 0.384 31.939 31.700 -0.242 0.000 0.807 445 K N 0.219 120.559 120.400 -0.100 0.000 2.555 445 K HA 0.473 4.793 4.320 0.000 0.000 0.279 445 K C -1.329 175.255 176.600 -0.028 0.000 0.986 445 K CA -1.128 55.136 56.287 -0.038 0.000 0.880 445 K CB 0.827 33.318 32.500 -0.015 0.000 1.474 445 K HN 0.004 nan 8.250 nan 0.000 0.433 446 D N 2.401 122.799 120.400 -0.003 0.000 2.531 446 D HA -0.030 4.610 4.640 0.000 0.000 0.239 446 D C -0.217 176.084 176.300 0.002 0.000 1.144 446 D CA 0.609 54.601 54.000 -0.013 0.000 0.869 446 D CB 0.561 41.355 40.800 -0.009 0.000 1.160 446 D HN 0.337 nan 8.370 nan 0.000 0.484 447 Q N 1.197 120.983 119.800 -0.022 0.000 2.474 447 Q HA 0.161 4.501 4.340 0.000 0.000 0.256 447 Q C -0.180 175.942 176.000 0.202 0.000 1.048 447 Q CA 0.107 55.958 55.803 0.080 0.000 0.922 447 Q CB 0.613 29.409 28.738 0.095 0.000 1.288 447 Q HN 0.273 nan 8.270 nan 0.000 0.484 448 Q N 0.856 120.858 119.800 0.336 0.000 2.372 448 Q HA 0.302 4.643 4.340 0.000 0.000 0.273 448 Q C -1.575 174.585 176.000 0.267 0.000 1.078 448 Q CA -0.620 55.373 55.803 0.317 0.000 0.806 448 Q CB 1.454 30.279 28.738 0.145 0.000 1.332 448 Q HN 0.455 nan 8.270 nan 0.000 0.435 449 L N 4.746 126.072 121.223 0.171 0.000 2.437 449 L HA 0.361 4.701 4.340 0.000 0.000 0.243 449 L C -0.827 175.976 176.870 -0.112 0.000 1.346 449 L CA 0.192 54.953 54.840 -0.132 0.000 1.233 449 L CB -0.622 41.350 42.059 -0.145 0.000 1.436 449 L HN 0.499 nan 8.230 nan 0.000 0.416 450 V N -1.672 118.177 119.914 -0.107 0.000 3.167 450 V HA 0.798 4.918 4.120 0.000 0.000 0.310 450 V C 0.645 176.615 176.094 -0.205 0.000 1.207 450 V CA 0.014 62.242 62.300 -0.120 0.000 1.059 450 V CB 1.341 33.135 31.823 -0.049 0.000 1.079 450 V HN 0.455 nan 8.190 nan 0.000 0.446 451 T N 1.234 115.629 114.554 -0.264 0.000 14.138 451 T HA -0.290 4.060 4.350 0.000 0.000 0.419 451 T C 1.291 175.499 174.700 -0.821 0.000 1.441 451 T CA 2.297 64.102 62.100 -0.491 0.000 2.333 451 T CB -1.943 66.805 68.868 -0.201 0.000 2.759 451 T HN 2.081 nan 8.240 nan 0.000 0.267 452 G N 1.612 110.024 108.800 -0.646 0.000 2.459 452 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 452 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 452 G C 1.353 175.995 174.900 -0.430 0.000 1.183 452 G CA 1.639 46.440 45.100 -0.500 0.000 0.776 452 G HN 0.719 nan 8.290 nan 0.000 0.552 453 N N 0.441 118.952 118.700 -0.314 0.000 2.036 453 N HA -0.132 4.608 4.740 0.000 0.000 0.195 453 N C 2.031 177.317 175.510 -0.373 0.000 1.037 453 N CA 1.212 54.090 53.050 -0.286 0.000 0.855 453 N CB -0.735 37.643 38.487 -0.182 0.000 1.033 453 N HN 0.263 nan 8.380 nan 0.000 0.423 454 L N 1.168 122.174 121.223 -0.362 0.000 2.012 454 L HA -0.063 4.277 4.340 0.000 0.000 0.210 454 L C 2.170 178.844 176.870 -0.327 0.000 1.073 454 L CA 1.743 56.385 54.840 -0.330 0.000 0.748 454 L CB -1.249 40.650 42.059 -0.266 0.000 0.891 454 L HN 0.185 nan 8.230 nan 0.000 0.431 455 A N -0.487 122.096 122.820 -0.395 0.000 1.873 455 A HA -0.255 4.065 4.320 0.000 0.000 0.218 455 A C 2.337 179.751 177.584 -0.284 0.000 1.193 455 A CA 2.349 54.199 52.037 -0.312 0.000 0.629 455 A CB -1.083 17.700 19.000 -0.362 0.000 0.826 455 A HN 0.510 nan 8.150 nan 0.000 0.447 456 L N -0.628 120.343 121.223 -0.419 0.000 2.042 456 L HA -0.234 4.106 4.340 0.000 0.000 0.210 456 L C 2.730 179.404 176.870 -0.326 0.000 1.076 456 L CA 2.005 56.534 54.840 -0.517 0.000 0.749 456 L CB -0.423 40.943 42.059 -1.154 0.000 0.893 456 L HN 0.487 nan 8.230 nan 0.000 0.432 457 K N 0.265 120.498 120.400 -0.278 0.000 2.032 457 K HA -0.222 4.098 4.320 0.000 0.000 0.209 457 K C 1.849 178.359 176.600 -0.150 0.000 1.048 457 K CA 1.863 58.008 56.287 -0.235 0.000 0.927 457 K CB -0.123 32.082 32.500 -0.490 0.000 0.712 457 K HN 0.308 nan 8.250 nan 0.000 0.441 458 N N 0.704 119.313 118.700 -0.152 0.000 2.223 458 N HA -0.088 4.652 4.740 0.000 0.000 0.185 458 N C 1.657 177.134 175.510 -0.055 0.000 1.016 458 N CA 1.021 54.018 53.050 -0.089 0.000 0.863 458 N CB -0.347 38.088 38.487 -0.087 0.000 0.983 458 N HN 0.109 nan 8.380 nan 0.000 0.429 459 S N 0.625 116.282 115.700 -0.073 0.000 2.507 459 S HA 0.081 4.551 4.470 0.000 0.000 0.235 459 S C 1.894 176.492 174.600 -0.004 0.000 0.988 459 S CA 0.230 58.404 58.200 -0.043 0.000 0.944 459 S CB -0.078 63.079 63.200 -0.071 0.000 0.762 459 S HN 0.298 nan 8.310 nan 0.000 0.526 460 I N 1.779 122.359 120.570 0.016 0.000 2.163 460 I HA -0.176 3.995 4.170 0.000 0.000 0.240 460 I C 2.125 178.271 176.117 0.049 0.000 1.081 460 I CA 0.898 62.235 61.300 0.061 0.000 1.353 460 I CB -0.407 37.662 38.000 0.115 0.000 1.054 460 I HN 0.195 nan 8.210 nan 0.000 0.407 461 N N 0.996 119.718 118.700 0.037 0.000 2.120 461 N HA -0.139 4.601 4.740 0.000 0.000 0.188 461 N C 1.715 177.237 175.510 0.020 0.000 1.024 461 N CA 1.097 54.166 53.050 0.031 0.000 0.852 461 N CB -0.243 38.259 38.487 0.025 0.000 1.003 461 N HN 0.231 nan 8.380 nan 0.000 0.424 462 K N 1.203 121.609 120.400 0.011 0.000 2.283 462 K HA 0.007 4.327 4.320 0.000 0.000 0.202 462 K C 0.182 176.788 176.600 0.011 0.000 1.048 462 K CA 0.268 56.559 56.287 0.007 0.000 0.948 462 K CB 0.016 32.515 32.500 -0.002 0.000 0.742 462 K HN 0.292 nan 8.250 nan 0.000 0.458 463 K N 1.790 122.200 120.400 0.017 0.000 3.020 463 K HA -0.165 4.155 4.320 0.000 0.000 0.266 463 K C 0.050 176.661 176.600 0.018 0.000 1.067 463 K CA 0.736 57.037 56.287 0.022 0.000 0.780 463 K CB -1.811 30.703 32.500 0.022 0.000 1.220 463 K HN 0.472 nan 8.250 nan 0.000 0.483 464 N N 0.683 119.391 118.700 0.012 0.000 2.513 464 N HA 0.288 5.028 4.740 0.000 0.000 0.274 464 N C -2.683 172.838 175.510 0.019 0.000 1.189 464 N CA -1.540 51.517 53.050 0.012 0.000 0.975 464 N CB 0.744 39.234 38.487 0.005 0.000 1.157 464 N HN -0.246 nan 8.380 nan 0.000 0.465 465 P HA 0.145 nan 4.420 nan 0.000 0.272 465 P C -0.713 176.612 177.300 0.041 0.000 1.223 465 P CA -0.327 62.798 63.100 0.042 0.000 0.784 465 P CB 0.758 32.486 31.700 0.046 0.000 0.923 466 V N 3.606 123.557 119.914 0.060 0.000 2.577 466 V HA 0.322 4.442 4.120 0.000 0.000 0.303 466 V C 0.396 176.534 176.094 0.075 0.000 1.042 466 V CA -0.783 61.538 62.300 0.034 0.000 0.872 466 V CB 1.729 33.535 31.823 -0.027 0.000 0.998 466 V HN 0.456 nan 8.190 nan 0.000 0.423 467 R N 2.520 123.075 120.500 0.092 0.000 2.590 467 R HA 0.480 4.820 4.340 0.000 0.000 0.274 467 R C -0.848 175.477 176.300 0.041 0.000 1.061 467 R CA -0.160 56.053 56.100 0.188 0.000 1.081 467 R CB 0.977 31.418 30.300 0.235 0.000 0.984 467 R HN 0.483 nan 8.270 nan 0.000 0.448 468 V N 5.478 125.397 119.914 0.008 0.000 2.444 468 V HA 0.323 4.443 4.120 0.000 0.000 0.294 468 V C -0.529 175.513 176.094 -0.086 0.000 1.022 468 V CA -0.694 61.486 62.300 -0.200 0.000 0.850 468 V CB 1.605 33.112 31.823 -0.527 0.000 0.992 468 V HN 0.512 nan 8.190 nan 0.000 0.426 469 I N 5.323 125.840 120.570 -0.089 0.000 2.362 469 I HA 0.535 4.705 4.170 0.000 0.000 0.289 469 I C 0.162 176.304 176.117 0.041 0.000 0.994 469 I CA -0.171 61.143 61.300 0.022 0.000 1.158 469 I CB 1.455 39.434 38.000 -0.035 0.000 1.315 469 I HN 0.496 nan 8.210 nan 0.000 0.451 470 R N 4.229 124.793 120.500 0.107 0.000 2.474 470 R HA 0.746 5.087 4.340 0.000 0.000 0.295 470 R C -0.066 176.341 176.300 0.178 0.000 0.980 470 R CA -0.614 55.553 56.100 0.111 0.000 0.934 470 R CB 1.430 31.766 30.300 0.060 0.000 1.101 470 R HN 0.825 nan 8.270 nan 0.000 0.469 471 G N 4.092 112.969 108.800 0.129 0.000 2.448 471 G HA2 0.491 4.451 3.960 0.000 0.000 0.285 471 G HA3 0.491 4.451 3.960 0.000 0.000 0.285 471 G C -0.074 174.785 174.900 -0.069 0.000 1.176 471 G CA -0.703 44.370 45.100 -0.045 0.000 0.852 471 G HN 0.701 nan 8.290 nan 0.000 0.530 485 N N 0.564 119.263 118.700 -0.002 0.000 2.197 485 N HA 0.183 4.923 4.740 0.000 0.000 0.201 485 N C -0.915 174.329 175.510 -0.444 0.000 1.148 485 N CA 0.079 52.987 53.050 -0.237 0.000 0.883 485 N CB 0.613 38.895 38.487 -0.342 0.000 1.012 485 N HN 0.342 nan 8.380 nan 0.000 0.507 486 Y N 0.031 120.411 120.300 0.133 0.000 2.492 486 Y HA 0.512 5.062 4.550 -0.000 0.000 0.346 486 Y C -0.441 175.589 175.900 0.216 0.000 0.997 486 Y CA -1.572 56.628 58.100 0.166 0.000 1.025 486 Y CB 1.488 40.061 38.460 0.188 0.000 1.263 486 Y HN -0.303 nan 8.280 nan 0.000 0.454 487 V N -0.498 119.616 119.914 0.333 0.000 2.680 487 V HA 0.515 4.635 4.120 0.000 0.000 0.309 487 V C -1.227 175.071 176.094 0.341 0.000 1.052 487 V CA -1.223 61.246 62.300 0.282 0.000 0.908 487 V CB 1.717 33.624 31.823 0.139 0.000 1.001 487 V HN 0.689 nan 8.190 nan 0.000 0.431 488 Y N 2.734 123.192 120.300 0.263 0.000 2.436 488 Y HA 0.363 4.913 4.550 0.000 0.000 0.336 488 Y C 0.992 176.972 175.900 0.134 0.000 1.049 488 Y CA -0.326 57.892 58.100 0.196 0.000 1.294 488 Y CB 1.251 39.855 38.460 0.240 0.000 1.179 488 Y HN 0.912 nan 8.280 nan 0.000 0.520 489 D N 3.327 123.499 120.400 -0.379 0.000 2.367 489 D HA 0.233 4.873 4.640 0.000 0.000 0.207 489 D C 0.868 176.933 176.300 -0.391 0.000 1.034 489 D CA 1.314 55.163 54.000 -0.251 0.000 0.861 489 D CB 0.276 41.046 40.800 -0.050 0.000 0.943 489 D HN 0.960 nan 8.370 nan 0.000 0.515 490 G N -0.000 108.174 108.800 -1.043 0.000 2.428 490 G HA2 -0.121 3.839 3.960 0.000 0.000 0.202 490 G HA3 -0.121 3.839 3.960 0.000 0.000 0.202 490 G C -1.050 173.773 174.900 -0.129 0.000 1.247 490 G CA -0.407 44.322 45.100 -0.618 0.000 1.020 490 G HN 0.158 nan 8.290 nan 0.000 0.529 491 L N -0.089 121.146 121.223 0.020 0.000 2.331 491 L HA 0.793 5.133 4.340 0.000 0.000 0.275 491 L C -0.421 176.507 176.870 0.096 0.000 1.022 491 L CA -0.864 54.053 54.840 0.129 0.000 0.812 491 L CB 1.677 43.786 42.059 0.083 0.000 1.257 491 L HN 0.623 nan 8.230 nan 0.000 0.435 492 Y N 1.563 121.842 120.300 -0.035 0.000 2.581 492 Y HA 0.573 5.123 4.550 0.000 0.000 0.345 492 Y C -0.423 175.465 175.900 -0.019 0.000 1.036 492 Y CA -0.910 57.171 58.100 -0.031 0.000 1.042 492 Y CB 2.259 40.690 38.460 -0.049 0.000 1.289 492 Y HN 0.279 nan 8.280 nan 0.000 0.471 493 L N 2.502 123.803 121.223 0.130 0.000 2.331 493 L HA 0.569 4.909 4.340 0.000 0.000 0.275 493 L C -0.868 176.070 176.870 0.113 0.000 1.022 493 L CA -1.335 53.560 54.840 0.091 0.000 0.812 493 L CB 1.651 43.745 42.059 0.057 0.000 1.257 493 L HN 0.301 nan 8.230 nan 0.000 0.435 494 V N 2.002 121.966 119.914 0.083 0.000 2.408 494 V HA 0.103 4.223 4.120 0.000 0.000 0.267 494 V C 0.790 176.962 176.094 0.130 0.000 1.047 494 V CA -0.137 62.227 62.300 0.107 0.000 0.937 494 V CB 0.901 32.764 31.823 0.067 0.000 0.999 494 V HN 0.831 nan 8.190 nan 0.000 0.472 495 E N 3.253 123.550 120.200 0.161 0.000 2.216 495 E HA 0.103 4.453 4.350 0.000 0.000 0.192 495 E C 0.407 177.122 176.600 0.191 0.000 0.973 495 E CA 0.586 57.079 56.400 0.154 0.000 0.851 495 E CB 0.636 30.423 29.700 0.144 0.000 0.804 495 E HN 0.974 nan 8.360 nan 0.000 0.477 496 E N -1.167 119.184 120.200 0.252 0.000 2.427 496 E HA 0.290 4.641 4.350 0.000 0.000 0.279 496 E C -1.341 175.477 176.600 0.362 0.000 1.120 496 E CA -0.999 55.586 56.400 0.308 0.000 0.869 496 E CB 0.676 30.534 29.700 0.265 0.000 1.393 496 E HN 0.069 nan 8.360 nan 0.000 0.443 497 Y N -1.265 119.098 120.300 0.105 0.000 2.615 497 Y HA 0.874 5.424 4.550 0.000 0.000 0.341 497 Y C -1.747 174.191 175.900 0.064 0.000 1.089 497 Y CA -1.188 56.800 58.100 -0.187 0.000 1.049 497 Y CB 1.516 39.690 38.460 -0.477 0.000 1.296 497 Y HN 0.941 nan 8.280 nan 0.000 0.470 498 W N 0.170 121.254 121.300 -0.360 0.000 3.005 498 W HA 0.726 5.386 4.660 0.000 0.000 0.343 498 W C -2.230 174.215 176.519 -0.124 0.000 1.243 498 W CA -1.281 55.845 57.345 -0.365 0.000 1.186 498 W CB 1.015 30.336 29.460 -0.233 0.000 1.453 498 W HN 0.670 nan 8.180 nan 0.000 0.575 499 E N 1.392 121.681 120.200 0.149 0.000 2.231 499 E HA 0.391 4.741 4.350 0.000 0.000 0.277 499 E C -0.696 175.997 176.600 0.154 0.000 0.999 499 E CA -0.774 55.628 56.400 0.004 0.000 0.827 499 E CB 1.951 31.607 29.700 -0.074 0.000 1.101 499 E HN 0.380 nan 8.360 nan 0.000 0.393 500 E N 0.823 121.046 120.200 0.038 0.000 2.299 500 E HA 0.354 4.704 4.350 0.000 0.000 0.265 500 E C -1.088 175.502 176.600 -0.016 0.000 0.911 500 E CA -0.794 55.654 56.400 0.079 0.000 0.789 500 E CB 2.129 31.904 29.700 0.125 0.000 1.246 500 E HN 0.292 nan 8.360 nan 0.000 0.427 501 T N 1.248 115.787 114.554 -0.025 0.000 2.788 501 T HA 0.388 4.738 4.350 0.000 0.000 0.296 501 T C 0.235 174.854 174.700 -0.135 0.000 1.009 501 T CA -0.785 61.273 62.100 -0.069 0.000 0.949 501 T CB 1.173 70.004 68.868 -0.062 0.000 0.946 501 T HN 0.568 nan 8.240 nan 0.000 0.453 502 G N 1.550 110.194 108.800 -0.259 0.000 2.653 502 G HA2 0.305 4.265 3.960 0.000 0.000 0.265 502 G HA3 0.305 4.265 3.960 0.000 0.000 0.265 502 G C 1.301 175.842 174.900 -0.599 0.000 1.237 502 G CA -0.224 44.575 45.100 -0.501 0.000 0.946 502 G HN 0.690 nan 8.290 nan 0.000 0.522 503 S N -0.214 115.197 115.700 -0.482 0.000 2.359 503 S HA -0.258 4.213 4.470 0.000 0.000 0.224 503 S C 2.002 176.455 174.600 -0.245 0.000 1.035 503 S CA 1.996 60.041 58.200 -0.258 0.000 1.018 503 S CB -0.913 62.222 63.200 -0.108 0.000 0.876 503 S HN 0.822 nan 8.310 nan 0.000 0.448 504 H N 1.333 120.399 119.070 -0.007 0.000 2.460 504 H HA 0.076 4.632 4.556 0.000 0.000 0.297 504 H C 1.846 177.168 175.328 -0.010 0.000 1.103 504 H CA 0.934 56.977 56.048 -0.009 0.000 1.292 504 H CB -0.991 28.765 29.762 -0.009 0.000 1.376 504 H HN 0.696 nan 8.280 nan 0.000 0.531 505 G N 0.474 109.198 108.800 -0.126 0.000 2.179 505 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 505 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 505 G C 0.054 174.989 174.900 0.058 0.000 0.990 505 G CA 0.028 45.110 45.100 -0.030 0.000 0.646 505 G HN 0.324 nan 8.290 nan 0.000 0.517 506 K N -0.149 120.419 120.400 0.280 0.000 2.123 506 K HA 0.709 5.030 4.320 0.000 0.000 0.248 506 K C 0.128 176.817 176.600 0.148 0.000 0.969 506 K CA -1.133 55.300 56.287 0.242 0.000 0.882 506 K CB 1.854 34.493 32.500 0.232 0.000 1.080 506 K HN 0.174 nan 8.250 nan 0.000 0.441 507 L N 1.245 122.478 121.223 0.017 0.000 2.426 507 L HA 0.201 4.541 4.340 0.000 0.000 0.271 507 L C -0.732 176.052 176.870 -0.144 0.000 1.169 507 L CA 0.065 54.840 54.840 -0.108 0.000 0.836 507 L CB 0.923 42.854 42.059 -0.212 0.000 1.112 507 L HN 0.246 nan 8.230 nan 0.000 0.465 508 V N 4.130 123.915 119.914 -0.214 0.000 2.841 508 V HA 0.429 4.550 4.120 0.000 0.000 0.310 508 V C -0.687 175.185 176.094 -0.370 0.000 1.090 508 V CA -0.680 61.497 62.300 -0.204 0.000 0.930 508 V CB 1.848 33.662 31.823 -0.016 0.000 1.014 508 V HN 0.434 nan 8.190 nan 0.000 0.425 509 F N 3.031 122.915 119.950 -0.109 0.000 2.397 509 F HA 0.675 5.202 4.527 0.000 0.000 0.331 509 F C 0.502 176.008 175.800 -0.490 0.000 1.090 509 F CA -0.570 57.249 58.000 -0.302 0.000 1.065 509 F CB 1.311 40.149 39.000 -0.270 0.000 1.184 509 F HN 0.148 nan 8.300 nan 0.000 0.499 510 K N 3.022 123.004 120.400 -0.696 0.000 2.443 510 K HA 0.473 4.794 4.320 0.000 0.000 0.252 510 K C -1.604 174.344 176.600 -1.087 0.000 0.933 510 K CA -0.590 55.166 56.287 -0.885 0.000 0.792 510 K CB 2.240 33.961 32.500 -1.298 0.000 1.185 510 K HN 0.399 nan 8.250 nan 0.000 0.425 511 F N 1.243 121.009 119.950 -0.306 0.000 2.467 511 F HA 0.369 4.896 4.527 0.001 0.000 0.336 511 F C 0.672 176.434 175.800 -0.063 0.000 1.123 511 F CA -0.852 57.072 58.000 -0.126 0.000 0.964 511 F CB 1.854 40.851 39.000 -0.005 0.000 1.136 511 F HN 0.183 nan 8.300 nan 0.000 0.447 512 K N 4.493 124.997 120.400 0.173 0.000 2.267 512 K HA 0.593 4.913 4.320 0.000 0.000 0.282 512 K C -1.535 175.195 176.600 0.218 0.000 1.078 512 K CA -0.399 56.020 56.287 0.220 0.000 0.903 512 K CB 0.442 33.125 32.500 0.304 0.000 1.111 512 K HN 0.603 nan 8.250 nan 0.000 0.475 513 L N 4.068 125.412 121.223 0.202 0.000 2.329 513 L HA 0.521 4.861 4.340 0.000 0.000 0.279 513 L C -0.066 176.990 176.870 0.311 0.000 1.014 513 L CA -0.508 54.466 54.840 0.223 0.000 0.814 513 L CB 1.717 43.858 42.059 0.137 0.000 1.257 513 L HN 0.539 nan 8.230 nan 0.000 0.424 514 R N 2.090 122.743 120.500 0.254 0.000 2.562 514 R HA 0.493 4.833 4.340 0.000 0.000 0.298 514 R C -0.459 175.774 176.300 -0.112 0.000 0.961 514 R CA -0.906 55.269 56.100 0.125 0.000 0.881 514 R CB 1.282 31.618 30.300 0.060 0.000 1.159 514 R HN 0.591 nan 8.270 nan 0.000 0.450 515 R N 4.354 124.538 120.500 -0.527 0.000 2.449 515 R HA 0.113 4.454 4.340 0.000 0.000 0.296 515 R C -0.118 175.930 176.300 -0.421 0.000 1.047 515 R CA -0.122 55.362 56.100 -1.027 0.000 1.018 515 R CB 0.332 30.035 30.300 -0.996 0.000 0.962 515 R HN 0.554 nan 8.270 nan 0.000 0.428 516 I N 7.797 128.173 120.570 -0.323 0.000 2.683 516 I HA 0.004 4.174 4.170 0.000 0.000 0.286 516 I C -1.723 174.311 176.117 -0.139 0.000 1.175 516 I CA -1.470 59.737 61.300 -0.156 0.000 1.429 516 I CB 0.556 38.502 38.000 -0.089 0.000 1.371 516 I HN 0.483 nan 8.210 nan 0.000 0.569 517 P HA 0.165 nan 4.420 nan 0.000 0.272 517 P C 0.696 177.964 177.300 -0.053 0.000 1.223 517 P CA 0.127 63.185 63.100 -0.070 0.000 0.784 517 P CB 0.840 32.512 31.700 -0.046 0.000 0.923 518 G N -0.252 108.521 108.800 -0.045 0.000 2.194 518 G HA2 -0.203 3.757 3.960 0.000 0.000 0.236 518 G HA3 -0.203 3.757 3.960 0.000 0.000 0.236 518 G C 0.036 174.919 174.900 -0.028 0.000 0.987 518 G CA -0.315 44.767 45.100 -0.030 0.000 0.635 518 G HN 0.590 nan 8.290 nan 0.000 0.520 519 Q N 0.849 120.624 119.800 -0.042 0.000 2.312 519 Q HA 0.504 4.845 4.340 0.000 0.000 0.236 519 Q C -1.895 174.088 176.000 -0.029 0.000 0.965 519 Q CA -1.611 54.172 55.803 -0.035 0.000 0.894 519 Q CB 0.401 29.105 28.738 -0.057 0.000 1.225 519 Q HN 0.231 nan 8.270 nan 0.000 0.478 520 P HA -0.128 nan 4.420 nan 0.000 0.271 520 P C -0.972 176.316 177.300 -0.020 0.000 1.233 520 P CA 0.119 63.214 63.100 -0.009 0.000 0.795 520 P CB 0.350 32.054 31.700 0.006 0.000 0.936 521 E N 0.074 120.266 120.200 -0.013 0.000 2.207 521 E HA 0.446 4.796 4.350 0.000 0.000 0.270 521 E C -0.959 175.638 176.600 -0.005 0.000 0.927 521 E CA -0.881 55.511 56.400 -0.014 0.000 0.799 521 E CB 0.947 30.641 29.700 -0.010 0.000 1.172 521 E HN 0.237 nan 8.360 nan 0.000 0.404 522 L N 3.273 124.494 121.223 -0.003 0.000 2.305 522 L HA 0.349 4.689 4.340 0.000 0.000 0.281 522 L C -1.916 174.960 176.870 0.010 0.000 1.085 522 L CA -1.966 52.878 54.840 0.007 0.000 0.813 522 L CB 0.721 42.788 42.059 0.013 0.000 1.157 522 L HN 0.525 nan 8.230 nan 0.000 0.436 523 P HA 0.257 nan 4.420 nan 0.000 0.271 523 P C -0.468 176.840 177.300 0.013 0.000 1.218 523 P CA 0.153 63.259 63.100 0.010 0.000 0.780 523 P CB 0.446 32.151 31.700 0.007 0.000 0.901 524 W N 0.000 121.308 121.300 0.014 0.000 2.388 524 W HA 0.000 4.660 4.660 0.000 0.000 0.303 524 W CA 0.000 57.355 57.345 0.016 0.000 1.226 524 W CB 0.000 29.473 29.460 0.022 0.000 1.126 524 W HN 0.000 nan 8.180 nan 0.000 0.535