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 3d8d_1_A DATA FIRST_RESID 366 DATA SEQUENCE GIKCFAVRSL GWVEMTEEEL APGRSSVAVN NCIRQLSYHK NNLHDPMSGG DATA SEQUENCE WGEGKDLLLQ LEDETLKLVE PQSQALLHAQ PIISIRVWGV GRDSXXERDF DATA SEQUENCE AYVARDKLTQ MLKCHVFRCE APAKNIATSL HEICSKIMAE L 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 366 G HA2 0.000 nan 3.960 nan 0.000 0.244 366 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 366 G C 0.000 174.855 174.900 -0.075 0.000 0.946 366 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 367 I N 0.944 121.460 120.570 -0.091 0.000 2.689 367 I HA 0.774 4.944 4.170 -0.000 0.000 0.299 367 I C -1.559 174.465 176.117 -0.155 0.000 1.059 367 I CA -1.036 60.196 61.300 -0.113 0.000 1.055 367 I CB 2.285 40.219 38.000 -0.110 0.000 1.243 367 I HN -0.045 nan 8.210 nan 0.000 0.425 368 K N 5.519 125.808 120.400 -0.186 0.000 2.345 368 K HA 0.560 4.880 4.320 -0.000 0.000 0.255 368 K C -1.784 174.576 176.600 -0.401 0.000 0.934 368 K CA -0.344 55.757 56.287 -0.310 0.000 0.801 368 K CB 1.761 34.157 32.500 -0.174 0.000 1.137 368 K HN 0.568 nan 8.250 nan 0.000 0.424 369 C N 5.406 124.301 119.300 -0.676 0.000 2.505 369 C HA 0.693 5.153 4.460 -0.000 0.000 0.342 369 C C -1.814 172.786 174.990 -0.650 0.000 1.121 369 C CA -0.767 57.965 59.018 -0.477 0.000 1.306 369 C CB -0.651 26.929 27.740 -0.266 0.000 1.897 369 C HN 0.751 nan 8.230 nan 0.000 0.446 370 F N 4.496 124.371 119.950 -0.124 0.000 2.507 370 F HA 0.663 5.190 4.527 0.000 0.000 0.325 370 F C 0.676 176.432 175.800 -0.074 0.000 1.116 370 F CA -0.473 57.464 58.000 -0.106 0.000 0.930 370 F CB 1.619 40.528 39.000 -0.151 0.000 1.146 370 F HN 0.813 nan 8.300 nan 0.000 0.447 371 A N 3.046 125.940 122.820 0.125 0.000 2.451 371 A HA 0.622 4.942 4.320 -0.000 0.000 0.266 371 A C -0.322 177.337 177.584 0.124 0.000 1.119 371 A CA -0.251 51.844 52.037 0.097 0.000 0.786 371 A CB -0.058 18.983 19.000 0.068 0.000 1.061 371 A HN 0.994 nan 8.150 nan 0.000 0.503 372 V N 0.714 120.708 119.914 0.132 0.000 3.159 372 V HA 0.855 4.975 4.120 -0.000 0.000 0.308 372 V C -0.529 175.699 176.094 0.225 0.000 1.190 372 V CA -1.200 61.208 62.300 0.181 0.000 1.037 372 V CB 1.866 33.805 31.823 0.193 0.000 1.060 372 V HN 0.981 nan 8.190 nan 0.000 0.437 373 R N 1.446 122.100 120.500 0.257 0.000 2.437 373 R HA 0.644 4.984 4.340 -0.000 0.000 0.310 373 R C -0.177 176.296 176.300 0.288 0.000 0.955 373 R CA -0.132 56.107 56.100 0.233 0.000 0.851 373 R CB 1.850 32.236 30.300 0.142 0.000 1.161 373 R HN 1.104 nan 8.270 nan 0.000 0.446 374 S N 3.692 119.559 115.700 0.280 0.000 2.533 374 S HA 0.133 4.603 4.470 -0.000 0.000 0.282 374 S C 0.865 175.459 174.600 -0.010 0.000 1.304 374 S CA -0.330 57.940 58.200 0.116 0.000 1.063 374 S CB 0.426 63.731 63.200 0.176 0.000 0.881 374 S HN 0.671 nan 8.310 nan 0.000 0.493 375 L N 4.558 125.698 121.223 -0.138 0.000 2.693 375 L HA 0.387 4.727 4.340 -0.000 0.000 0.235 375 L C 1.257 178.061 176.870 -0.110 0.000 1.127 375 L CA 0.232 55.017 54.840 -0.093 0.000 0.914 375 L CB -0.667 41.338 42.059 -0.089 0.000 1.193 375 L HN 0.994 nan 8.230 nan 0.000 0.502 376 G N 0.205 108.920 108.800 -0.142 0.000 2.526 376 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.250 376 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.250 376 G C -1.579 173.266 174.900 -0.092 0.000 1.289 376 G CA -0.250 44.772 45.100 -0.131 0.000 0.947 376 G HN 0.181 nan 8.290 nan 0.000 0.517 377 W N -1.354 119.801 121.300 -0.243 0.000 3.029 377 W HA 0.772 5.431 4.660 -0.000 0.000 0.339 377 W C -1.070 175.279 176.519 -0.284 0.000 1.198 377 W CA -1.085 56.061 57.345 -0.333 0.000 1.148 377 W CB 1.157 30.333 29.460 -0.473 0.000 1.451 377 W HN 0.891 nan 8.180 nan 0.000 0.564 378 V N 1.183 121.084 119.914 -0.022 0.000 2.789 378 V HA 0.215 4.335 4.120 -0.000 0.000 0.311 378 V C -0.145 176.048 176.094 0.165 0.000 1.073 378 V CA -0.899 61.347 62.300 -0.090 0.000 0.921 378 V CB 1.799 33.538 31.823 -0.141 0.000 1.009 378 V HN 0.614 nan 8.190 nan 0.000 0.426 379 E N 4.445 124.758 120.200 0.188 0.000 2.316 379 E HA 0.326 4.676 4.350 -0.000 0.000 0.275 379 E C -0.927 175.703 176.600 0.050 0.000 1.029 379 E CA -0.491 56.020 56.400 0.185 0.000 0.871 379 E CB 0.719 30.544 29.700 0.208 0.000 1.022 379 E HN 0.463 nan 8.360 nan 0.000 0.418 380 M N 2.749 122.363 119.600 0.024 0.000 2.644 380 M HA 0.262 4.742 4.480 -0.000 0.000 0.316 380 M C 0.129 176.432 176.300 0.003 0.000 1.200 380 M CA -0.783 54.517 55.300 0.000 0.000 0.944 380 M CB 1.319 33.912 32.600 -0.012 0.000 1.691 380 M HN 0.616 nan 8.290 nan 0.000 0.471 381 T N -2.427 112.126 114.554 -0.002 0.000 2.943 381 T HA 0.372 4.722 4.350 -0.000 0.000 0.284 381 T C 0.857 175.557 174.700 -0.001 0.000 1.015 381 T CA -0.547 61.553 62.100 0.000 0.000 1.042 381 T CB 1.957 70.824 68.868 -0.002 0.000 1.055 381 T HN 0.643 nan 8.240 nan 0.000 0.500 382 E N 0.748 120.948 120.200 0.001 0.000 2.097 382 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 382 E C 1.791 178.390 176.600 -0.002 0.000 1.000 382 E CA 1.716 58.117 56.400 0.001 0.000 0.804 382 E CB -0.422 29.280 29.700 0.003 0.000 0.740 382 E HN 0.820 nan 8.360 nan 0.000 0.454 383 E N 0.384 120.582 120.200 -0.004 0.000 2.118 383 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 383 E C 1.892 178.486 176.600 -0.009 0.000 0.992 383 E CA 1.467 57.863 56.400 -0.006 0.000 0.804 383 E CB -0.135 29.562 29.700 -0.006 0.000 0.741 383 E HN 0.425 nan 8.360 nan 0.000 0.458 384 E N -0.340 119.854 120.200 -0.010 0.000 2.274 384 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 384 E C 1.151 177.742 176.600 -0.014 0.000 0.996 384 E CA 0.472 56.865 56.400 -0.013 0.000 0.840 384 E CB 0.111 29.802 29.700 -0.015 0.000 0.772 384 E HN 0.273 nan 8.360 nan 0.000 0.491 385 L N 0.264 121.481 121.223 -0.011 0.000 2.640 385 L HA 0.274 4.614 4.340 -0.000 0.000 0.230 385 L C 0.749 177.611 176.870 -0.014 0.000 1.123 385 L CA -0.679 54.154 54.840 -0.011 0.000 0.900 385 L CB 0.159 42.217 42.059 -0.002 0.000 1.146 385 L HN -0.053 nan 8.230 nan 0.000 0.484 386 A N 1.167 123.979 122.820 -0.013 0.000 2.540 386 A HA 0.282 4.602 4.320 -0.000 0.000 0.239 386 A C -2.106 175.467 177.584 -0.019 0.000 1.061 386 A CA -0.886 51.142 52.037 -0.014 0.000 0.758 386 A CB -0.530 18.463 19.000 -0.011 0.000 0.991 386 A HN -0.025 nan 8.150 nan 0.000 0.502 387 P HA 0.140 nan 4.420 nan 0.000 0.263 387 P C 1.186 178.473 177.300 -0.021 0.000 1.168 387 P CA 2.098 65.183 63.100 -0.025 0.000 0.759 387 P CB 0.447 32.134 31.700 -0.022 0.000 0.782 388 G N 3.157 111.943 108.800 -0.023 0.000 2.268 388 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.240 388 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.240 388 G C 1.175 176.064 174.900 -0.018 0.000 1.010 388 G CA 0.055 45.143 45.100 -0.019 0.000 0.618 388 G HN 0.545 nan 8.290 nan 0.000 0.516 389 R N 0.473 120.961 120.500 -0.020 0.000 2.279 389 R HA 0.195 4.535 4.340 -0.000 0.000 0.195 389 R C 2.795 179.082 176.300 -0.022 0.000 0.905 389 R CA 1.074 57.163 56.100 -0.019 0.000 1.044 389 R CB 0.005 30.296 30.300 -0.016 0.000 1.056 389 R HN 0.554 nan 8.270 nan 0.000 0.535 390 S N 0.853 116.536 115.700 -0.028 0.000 2.402 390 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 390 S C 2.045 176.625 174.600 -0.033 0.000 1.021 390 S CA 1.505 59.685 58.200 -0.032 0.000 0.974 390 S CB -0.183 62.992 63.200 -0.042 0.000 0.800 390 S HN 0.288 nan 8.310 nan 0.000 0.484 391 S N 1.254 116.935 115.700 -0.032 0.000 2.436 391 S HA 0.067 4.537 4.470 -0.000 0.000 0.228 391 S C 1.787 176.375 174.600 -0.019 0.000 1.014 391 S CA 0.666 58.850 58.200 -0.027 0.000 0.950 391 S CB -0.768 62.416 63.200 -0.026 0.000 0.784 391 S HN 0.365 nan 8.310 nan 0.000 0.504 392 V N 2.657 122.560 119.914 -0.018 0.000 2.307 392 V HA -0.056 4.064 4.120 -0.000 0.000 0.245 392 V C 3.192 179.274 176.094 -0.020 0.000 1.045 392 V CA 1.564 63.855 62.300 -0.016 0.000 1.024 392 V CB -1.567 30.248 31.823 -0.014 0.000 0.651 392 V HN 0.636 nan 8.190 nan 0.000 0.449 393 A N 0.076 122.882 122.820 -0.023 0.000 1.892 393 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 393 A C 2.397 179.961 177.584 -0.033 0.000 1.188 393 A CA 2.504 54.525 52.037 -0.028 0.000 0.631 393 A CB -0.847 18.138 19.000 -0.026 0.000 0.822 393 A HN 0.344 nan 8.150 nan 0.000 0.447 394 V N 0.391 120.286 119.914 -0.032 0.000 2.358 394 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 394 V C 2.399 178.473 176.094 -0.033 0.000 1.047 394 V CA 2.261 64.540 62.300 -0.036 0.000 1.035 394 V CB -1.132 30.672 31.823 -0.031 0.000 0.658 394 V HN 0.714 nan 8.190 nan 0.000 0.452 395 N N 0.861 119.549 118.700 -0.021 0.000 2.104 395 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 395 N C 1.638 177.136 175.510 -0.020 0.000 1.024 395 N CA 1.658 54.699 53.050 -0.014 0.000 0.853 395 N CB -0.279 38.205 38.487 -0.004 0.000 1.008 395 N HN 0.420 nan 8.380 nan 0.000 0.424 396 N N -0.027 118.659 118.700 -0.024 0.000 2.069 396 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 396 N C 1.785 177.266 175.510 -0.048 0.000 1.031 396 N CA 1.312 54.344 53.050 -0.030 0.000 0.852 396 N CB -0.973 37.495 38.487 -0.031 0.000 1.018 396 N HN 0.350 nan 8.380 nan 0.000 0.423 397 C N 0.850 120.113 119.300 -0.061 0.000 2.413 397 C HA -0.019 4.441 4.460 -0.000 0.000 0.276 397 C C 2.758 177.694 174.990 -0.090 0.000 1.248 397 C CA 0.125 59.091 59.018 -0.088 0.000 1.742 397 C CB -1.136 26.549 27.740 -0.093 0.000 2.017 397 C HN 0.412 nan 8.230 nan 0.000 0.481 398 I N 0.429 120.958 120.570 -0.069 0.000 2.226 398 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 398 I C 2.800 178.879 176.117 -0.063 0.000 1.100 398 I CA 1.537 62.798 61.300 -0.064 0.000 1.374 398 I CB -0.520 37.456 38.000 -0.039 0.000 1.057 398 I HN 0.348 nan 8.210 nan 0.000 0.413 399 R N 0.269 120.748 120.500 -0.035 0.000 2.075 399 R HA -0.205 4.135 4.340 -0.000 0.000 0.232 399 R C 2.316 178.617 176.300 0.002 0.000 1.126 399 R CA 1.306 57.405 56.100 -0.002 0.000 0.963 399 R CB -0.379 29.934 30.300 0.022 0.000 0.858 399 R HN 0.412 nan 8.270 nan 0.000 0.435 400 Q N 0.701 120.480 119.800 -0.034 0.000 2.135 400 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 400 Q C 1.707 177.660 176.000 -0.078 0.000 0.981 400 Q CA 1.253 57.021 55.803 -0.057 0.000 0.856 400 Q CB 0.149 28.821 28.738 -0.110 0.000 0.902 400 Q HN 0.360 nan 8.270 nan 0.000 0.425 401 L N -0.701 120.460 121.223 -0.104 0.000 2.554 401 L HA 0.074 4.414 4.340 -0.000 0.000 0.225 401 L C 2.201 179.024 176.870 -0.078 0.000 1.104 401 L CA -0.065 54.717 54.840 -0.097 0.000 0.866 401 L CB 0.101 42.075 42.059 -0.141 0.000 1.047 401 L HN 0.107 nan 8.230 nan 0.000 0.468 402 S N -0.189 115.414 115.700 -0.161 0.000 2.387 402 S HA -0.161 4.309 4.470 -0.000 0.000 0.230 402 S C 0.879 175.101 174.600 -0.630 0.000 1.035 402 S CA 1.637 59.579 58.200 -0.430 0.000 1.014 402 S CB -0.102 62.747 63.200 -0.585 0.000 0.836 402 S HN 0.436 nan 8.310 nan 0.000 0.466 403 Y N -0.515 119.811 120.300 0.042 0.000 2.715 403 Y HA 0.365 4.915 4.550 -0.000 0.000 0.255 403 Y C 0.381 176.308 175.900 0.046 0.000 1.139 403 Y CA -0.804 57.316 58.100 0.032 0.000 1.151 403 Y CB 0.028 38.500 38.460 0.019 0.000 1.201 403 Y HN 0.263 nan 8.280 nan 0.000 0.556 404 H N 0.965 120.051 119.070 0.026 0.000 2.502 404 H HA 0.672 5.228 4.556 0.000 0.000 0.338 404 H C -0.995 174.316 175.328 -0.028 0.000 1.155 404 H CA -0.583 55.461 56.048 -0.008 0.000 1.237 404 H CB 2.071 31.802 29.762 -0.051 0.000 1.534 404 H HN 0.080 nan 8.280 nan 0.000 0.523 405 K N 2.663 122.577 120.400 -0.809 0.000 2.525 405 K HA 0.231 4.551 4.320 -0.000 0.000 0.254 405 K C -1.766 174.422 176.600 -0.686 0.000 0.934 405 K CA -0.726 55.226 56.287 -0.559 0.000 0.802 405 K CB 1.224 33.582 32.500 -0.236 0.000 1.295 405 K HN 0.645 nan 8.250 nan 0.000 0.433 406 N N 3.316 121.788 118.700 -0.380 0.000 2.491 406 N HA 0.302 5.042 4.740 -0.000 0.000 0.274 406 N C -0.834 174.613 175.510 -0.105 0.000 1.023 406 N CA -0.315 52.620 53.050 -0.193 0.000 0.902 406 N CB 1.034 39.486 38.487 -0.058 0.000 1.267 406 N HN 0.592 nan 8.380 nan 0.000 0.503 407 N N 2.352 121.003 118.700 -0.081 0.000 2.398 407 N HA 0.063 4.803 4.740 -0.000 0.000 0.188 407 N C 0.177 175.682 175.510 -0.008 0.000 1.122 407 N CA -0.005 53.021 53.050 -0.039 0.000 0.866 407 N CB 0.540 39.005 38.487 -0.035 0.000 0.970 407 N HN 0.542 nan 8.380 nan 0.000 0.462 408 L N 1.973 123.186 121.223 -0.018 0.000 2.477 408 L HA -0.009 4.331 4.340 -0.000 0.000 0.272 408 L C 0.353 177.234 176.870 0.020 0.000 1.157 408 L CA -0.199 54.642 54.840 0.002 0.000 0.889 408 L CB 0.191 42.236 42.059 -0.025 0.000 1.158 408 L HN 0.186 nan 8.230 nan 0.000 0.473 409 H N 3.721 122.780 119.070 -0.018 0.000 2.899 409 H HA 0.041 4.597 4.556 0.000 0.000 0.303 409 H C -0.645 174.677 175.328 -0.010 0.000 1.042 409 H CA -0.213 55.828 56.048 -0.012 0.000 1.479 409 H CB 0.514 30.274 29.762 -0.004 0.000 1.493 409 H HN 0.494 nan 8.280 nan 0.000 0.534 410 D N 6.254 126.281 120.400 -0.622 0.000 2.443 410 D HA 0.177 4.817 4.640 -0.000 0.000 0.221 410 D C -1.789 174.172 176.300 -0.566 0.000 1.097 410 D CA -2.578 51.162 54.000 -0.434 0.000 0.865 410 D CB 1.350 42.014 40.800 -0.227 0.000 1.034 410 D HN 0.419 nan 8.370 nan 0.000 0.511 411 P HA -0.108 nan 4.420 nan 0.000 0.218 411 P C 1.006 178.267 177.300 -0.065 0.000 1.146 411 P CA 0.937 63.975 63.100 -0.103 0.000 0.813 411 P CB 0.166 31.877 31.700 0.017 0.000 0.778 412 M N -1.337 118.213 119.600 -0.084 0.000 2.493 412 M HA 0.124 4.604 4.480 -0.000 0.000 0.244 412 M C 1.045 177.295 176.300 -0.083 0.000 1.182 412 M CA 0.518 55.789 55.300 -0.048 0.000 0.981 412 M CB -0.991 31.594 32.600 -0.025 0.000 1.551 412 M HN -0.047 nan 8.290 nan 0.000 0.476 413 S N -1.480 114.135 115.700 -0.142 0.000 2.597 413 S HA 0.284 4.754 4.470 -0.000 0.000 0.224 413 S C 1.425 175.841 174.600 -0.307 0.000 0.955 413 S CA 0.339 58.377 58.200 -0.269 0.000 0.933 413 S CB -0.420 62.612 63.200 -0.280 0.000 0.788 413 S HN 0.655 nan 8.310 nan 0.000 0.488 414 G N 1.053 109.831 108.800 -0.036 0.000 2.233 414 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.270 414 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.270 414 G C 1.140 176.221 174.900 0.300 0.000 1.011 414 G CA 0.349 45.569 45.100 0.199 0.000 0.762 414 G HN 1.885 nan 8.290 nan 0.000 0.511 415 G N -1.165 107.723 108.800 0.146 0.000 2.166 415 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 415 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 415 G C 0.873 175.938 174.900 0.275 0.000 0.986 415 G CA 1.193 46.408 45.100 0.191 0.000 0.683 415 G HN 1.964 nan 8.290 nan 0.000 0.527 416 W N 0.348 121.698 121.300 0.082 0.000 2.702 416 W HA 0.607 5.267 4.660 -0.000 0.000 0.369 416 W C 0.719 177.306 176.519 0.113 0.000 0.987 416 W CA -0.718 56.693 57.345 0.111 0.000 1.702 416 W CB -0.767 28.767 29.460 0.124 0.000 1.138 416 W HN 0.383 nan 8.180 nan 0.000 0.552 417 G N 1.941 110.636 108.800 -0.175 0.000 2.479 417 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.275 417 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.275 417 G C -0.378 174.506 174.900 -0.026 0.000 1.421 417 G CA -0.556 44.433 45.100 -0.184 0.000 1.059 417 G HN 0.220 nan 8.290 nan 0.000 0.535 418 E N -0.421 119.752 120.200 -0.044 0.000 2.480 418 E HA 0.325 4.675 4.350 -0.000 0.000 0.258 418 E C 1.195 177.804 176.600 0.015 0.000 0.984 418 E CA 0.856 57.243 56.400 -0.022 0.000 0.930 418 E CB -0.164 29.507 29.700 -0.048 0.000 0.936 418 E HN 1.089 nan 8.360 nan 0.000 0.466 419 G N 3.807 112.627 108.800 0.033 0.000 2.141 419 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.242 419 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.242 419 G C -0.074 174.873 174.900 0.079 0.000 0.982 419 G CA 0.307 45.435 45.100 0.047 0.000 0.662 419 G HN 0.510 nan 8.290 nan 0.000 0.527 420 K N 0.839 121.305 120.400 0.111 0.000 2.172 420 K HA 0.453 4.773 4.320 -0.000 0.000 0.276 420 K C -0.641 176.058 176.600 0.165 0.000 1.013 420 K CA -0.780 55.591 56.287 0.140 0.000 0.913 420 K CB 0.840 33.441 32.500 0.169 0.000 1.055 420 K HN 0.066 nan 8.250 nan 0.000 0.461 421 D N 2.822 123.304 120.400 0.138 0.000 2.304 421 D HA 0.342 4.982 4.640 -0.000 0.000 0.250 421 D C -0.375 176.014 176.300 0.149 0.000 1.107 421 D CA 0.114 54.195 54.000 0.136 0.000 0.885 421 D CB 0.687 41.546 40.800 0.099 0.000 1.192 421 D HN 0.250 nan 8.370 nan 0.000 0.436 422 L N 1.042 122.359 121.223 0.158 0.000 2.469 422 L HA 0.427 4.767 4.340 -0.000 0.000 0.256 422 L C -0.812 176.117 176.870 0.099 0.000 1.006 422 L CA -0.938 53.992 54.840 0.150 0.000 0.832 422 L CB 1.789 43.984 42.059 0.226 0.000 1.421 422 L HN 0.046 nan 8.230 nan 0.000 0.410 423 L N 2.668 123.925 121.223 0.058 0.000 2.272 423 L HA 0.486 4.826 4.340 -0.000 0.000 0.289 423 L C -0.558 176.303 176.870 -0.015 0.000 1.032 423 L CA -0.347 54.504 54.840 0.020 0.000 0.810 423 L CB 1.680 43.736 42.059 -0.006 0.000 1.205 423 L HN 0.407 nan 8.230 nan 0.000 0.422 424 L N 4.761 125.971 121.223 -0.022 0.000 2.260 424 L HA 0.344 4.684 4.340 -0.000 0.000 0.289 424 L C -0.508 176.348 176.870 -0.023 0.000 1.057 424 L CA -0.089 54.690 54.840 -0.102 0.000 0.811 424 L CB 0.709 42.618 42.059 -0.249 0.000 1.184 424 L HN 0.655 nan 8.230 nan 0.000 0.429 425 Q N 5.799 125.543 119.800 -0.093 0.000 2.377 425 Q HA 0.602 4.942 4.340 -0.000 0.000 0.271 425 Q C -1.467 174.462 176.000 -0.119 0.000 1.077 425 Q CA -0.816 54.929 55.803 -0.096 0.000 0.820 425 Q CB 2.966 31.638 28.738 -0.110 0.000 1.347 425 Q HN 0.605 nan 8.270 nan 0.000 0.444 426 L N 1.441 122.601 121.223 -0.106 0.000 2.343 426 L HA 0.621 4.961 4.340 -0.000 0.000 0.278 426 L C -0.581 176.222 176.870 -0.111 0.000 0.996 426 L CA -0.393 54.376 54.840 -0.120 0.000 0.831 426 L CB 1.577 43.575 42.059 -0.103 0.000 1.232 426 L HN 0.653 nan 8.230 nan 0.000 0.413 427 E N 2.825 122.959 120.200 -0.111 0.000 2.381 427 E HA 0.151 4.501 4.350 -0.000 0.000 0.286 427 E C -1.455 175.091 176.600 -0.089 0.000 0.960 427 E CA -0.550 55.793 56.400 -0.094 0.000 0.793 427 E CB 1.599 31.243 29.700 -0.092 0.000 1.225 427 E HN 0.656 nan 8.360 nan 0.000 0.420 428 D N 3.517 123.873 120.400 -0.075 0.000 2.723 428 D HA -0.177 4.463 4.640 -0.000 0.000 0.236 428 D C -0.582 175.676 176.300 -0.070 0.000 1.138 428 D CA 1.615 55.575 54.000 -0.066 0.000 0.676 428 D CB -1.036 39.725 40.800 -0.065 0.000 1.069 428 D HN 0.792 nan 8.370 nan 0.000 0.430 429 E N -1.777 118.381 120.200 -0.071 0.000 2.440 429 E HA -0.241 4.109 4.350 -0.000 0.000 0.246 429 E C -0.575 175.971 176.600 -0.090 0.000 1.165 429 E CA 1.459 57.816 56.400 -0.071 0.000 0.726 429 E CB -1.203 28.467 29.700 -0.050 0.000 1.271 429 E HN 0.427 nan 8.360 nan 0.000 0.397 430 T N 0.211 114.697 114.554 -0.115 0.000 2.921 430 T HA 0.523 4.873 4.350 -0.000 0.000 0.297 430 T C -0.411 174.180 174.700 -0.182 0.000 1.013 430 T CA -0.776 61.236 62.100 -0.147 0.000 0.990 430 T CB 1.566 70.349 68.868 -0.142 0.000 1.023 430 T HN 0.236 nan 8.240 nan 0.000 0.447 431 L N 3.402 124.485 121.223 -0.234 0.000 2.276 431 L HA 0.588 4.928 4.340 -0.000 0.000 0.286 431 L C -0.540 176.162 176.870 -0.281 0.000 1.061 431 L CA -0.346 54.326 54.840 -0.279 0.000 0.807 431 L CB 0.363 42.189 42.059 -0.389 0.000 1.177 431 L HN 0.522 nan 8.230 nan 0.000 0.429 432 K N 5.987 126.245 120.400 -0.237 0.000 2.316 432 K HA 0.572 4.892 4.320 -0.000 0.000 0.251 432 K C -1.419 175.064 176.600 -0.195 0.000 0.934 432 K CA -0.586 55.568 56.287 -0.222 0.000 0.802 432 K CB 2.250 34.650 32.500 -0.167 0.000 1.171 432 K HN 0.550 nan 8.250 nan 0.000 0.426 433 L N 2.947 124.052 121.223 -0.196 0.000 2.305 433 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 433 L C -0.855 175.981 176.870 -0.055 0.000 1.013 433 L CA -1.110 53.657 54.840 -0.121 0.000 0.819 433 L CB 1.531 43.500 42.059 -0.150 0.000 1.227 433 L HN 0.247 nan 8.230 nan 0.000 0.417 434 V N 2.421 122.329 119.914 -0.009 0.000 2.531 434 V HA 0.253 4.372 4.120 -0.000 0.000 0.301 434 V C 0.102 176.224 176.094 0.047 0.000 1.034 434 V CA -0.823 61.481 62.300 0.005 0.000 0.865 434 V CB 2.203 34.013 31.823 -0.021 0.000 0.995 434 V HN 0.623 nan 8.190 nan 0.000 0.424 435 E N 6.158 126.396 120.200 0.062 0.000 2.417 435 E HA 0.066 4.416 4.350 -0.000 0.000 0.261 435 E C -1.691 174.939 176.600 0.050 0.000 1.000 435 E CA -1.188 55.256 56.400 0.074 0.000 0.919 435 E CB 1.770 31.515 29.700 0.075 0.000 0.955 435 E HN 0.405 nan 8.360 nan 0.000 0.455 436 P HA -0.137 nan 4.420 nan 0.000 0.219 436 P C 1.293 178.610 177.300 0.028 0.000 1.154 436 P CA 1.085 64.206 63.100 0.036 0.000 0.826 436 P CB 0.136 31.861 31.700 0.042 0.000 0.795 437 Q N 0.588 120.408 119.800 0.034 0.000 2.016 437 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 437 Q C 1.861 177.875 176.000 0.023 0.000 0.978 437 Q CA 2.274 58.094 55.803 0.027 0.000 0.833 437 Q CB -1.320 27.436 28.738 0.031 0.000 0.895 437 Q HN 0.196 nan 8.270 nan 0.000 0.427 438 S N -0.165 115.552 115.700 0.029 0.000 2.470 438 S HA -0.008 4.462 4.470 -0.000 0.000 0.225 438 S C 0.554 175.165 174.600 0.019 0.000 1.006 438 S CA 0.427 58.642 58.200 0.025 0.000 0.934 438 S CB 0.197 63.417 63.200 0.034 0.000 0.778 438 S HN 0.399 nan 8.310 nan 0.000 0.517 439 Q N -0.435 119.376 119.800 0.018 0.000 2.406 439 Q HA -0.182 4.158 4.340 -0.000 0.000 0.236 439 Q C 0.348 176.353 176.000 0.009 0.000 0.799 439 Q CA 0.879 56.687 55.803 0.008 0.000 1.286 439 Q CB -2.613 26.123 28.738 -0.002 0.000 1.615 439 Q HN 0.827 nan 8.270 nan 0.000 0.621 440 A N 1.032 123.866 122.820 0.023 0.000 2.520 440 A HA 0.282 4.602 4.320 -0.000 0.000 0.245 440 A C 0.447 178.045 177.584 0.023 0.000 1.072 440 A CA -0.103 51.950 52.037 0.027 0.000 0.761 440 A CB 0.112 19.139 19.000 0.045 0.000 1.004 440 A HN 0.281 nan 8.150 nan 0.000 0.499 441 L N 3.914 125.141 121.223 0.007 0.000 2.407 441 L HA 0.230 4.570 4.340 -0.000 0.000 0.282 441 L C 0.685 177.563 176.870 0.013 0.000 1.110 441 L CA 0.388 55.221 54.840 -0.013 0.000 0.863 441 L CB -0.124 41.913 42.059 -0.036 0.000 1.207 441 L HN 0.737 nan 8.230 nan 0.000 0.454 442 L N 3.905 125.143 121.223 0.024 0.000 2.249 442 L HA 0.180 4.520 4.340 -0.000 0.000 0.207 442 L C 0.012 176.890 176.870 0.014 0.000 1.090 442 L CA 0.138 55.031 54.840 0.088 0.000 0.802 442 L CB -0.190 41.982 42.059 0.188 0.000 0.947 442 L HN 0.683 nan 8.230 nan 0.000 0.453 443 H N -0.602 118.282 119.070 -0.309 0.000 3.086 443 H HA 0.634 5.190 4.556 -0.000 0.000 0.353 443 H C -1.534 173.583 175.328 -0.352 0.000 1.134 443 H CA -0.759 54.997 56.048 -0.486 0.000 1.248 443 H CB 1.615 30.606 29.762 -1.285 0.000 1.878 443 H HN -0.033 nan 8.280 nan 0.000 0.527 444 A N 4.025 126.385 122.820 -0.768 0.000 2.332 444 A HA 0.522 4.842 4.320 -0.000 0.000 0.300 444 A C -1.108 176.063 177.584 -0.688 0.000 1.153 444 A CA -0.703 51.002 52.037 -0.554 0.000 0.764 444 A CB 1.269 20.088 19.000 -0.300 0.000 1.174 444 A HN 0.557 nan 8.150 nan 0.000 0.467 445 Q N 3.316 122.799 119.800 -0.528 0.000 2.341 445 Q HA 0.556 4.896 4.340 -0.000 0.000 0.268 445 Q C -2.857 173.019 176.000 -0.207 0.000 1.013 445 Q CA -2.096 53.508 55.803 -0.333 0.000 0.798 445 Q CB 1.722 30.320 28.738 -0.233 0.000 1.253 445 Q HN 0.415 nan 8.270 nan 0.000 0.457 446 P HA 0.043 nan 4.420 nan 0.000 0.267 446 P C 0.251 177.516 177.300 -0.059 0.000 1.205 446 P CA 0.312 63.361 63.100 -0.085 0.000 0.765 446 P CB 0.599 32.271 31.700 -0.047 0.000 0.828 447 I N 2.894 123.426 120.570 -0.063 0.000 2.454 447 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 447 I C 2.122 178.269 176.117 0.050 0.000 1.156 447 I CA 1.165 62.449 61.300 -0.028 0.000 1.433 447 I CB -0.259 37.708 38.000 -0.055 0.000 1.082 447 I HN 0.411 nan 8.210 nan 0.000 0.432 448 I N 0.606 121.194 120.570 0.030 0.000 2.493 448 I HA -0.258 3.912 4.170 -0.000 0.000 0.254 448 I C 2.176 178.331 176.117 0.063 0.000 1.160 448 I CA 1.510 62.837 61.300 0.046 0.000 1.445 448 I CB 0.123 38.136 38.000 0.021 0.000 1.086 448 I HN 0.244 nan 8.210 nan 0.000 0.433 449 S N -0.251 115.487 115.700 0.064 0.000 2.572 449 S HA 0.324 4.794 4.470 -0.000 0.000 0.228 449 S C 0.610 175.290 174.600 0.133 0.000 0.963 449 S CA -0.520 57.730 58.200 0.082 0.000 0.939 449 S CB -0.622 62.618 63.200 0.066 0.000 0.804 449 S HN 0.230 nan 8.310 nan 0.000 0.480 450 I N 3.279 123.948 120.570 0.165 0.000 2.505 450 I HA 0.147 4.317 4.170 -0.000 0.000 0.287 450 I C 1.625 177.880 176.117 0.230 0.000 1.104 450 I CA -0.579 60.879 61.300 0.264 0.000 1.387 450 I CB 0.596 38.786 38.000 0.317 0.000 1.404 450 I HN 0.137 nan 8.210 nan 0.000 0.528 451 R N 4.771 125.393 120.500 0.205 0.000 2.062 451 R HA 0.119 4.459 4.340 -0.000 0.000 0.229 451 R C 0.082 176.428 176.300 0.078 0.000 1.128 451 R CA 0.976 57.146 56.100 0.117 0.000 0.960 451 R CB -0.112 30.245 30.300 0.095 0.000 0.855 451 R HN 0.436 nan 8.270 nan 0.000 0.432 452 V N 0.167 120.162 119.914 0.136 0.000 2.932 452 V HA 0.350 4.470 4.120 -0.000 0.000 0.307 452 V C -1.560 174.665 176.094 0.218 0.000 1.147 452 V CA -1.038 61.288 62.300 0.043 0.000 0.951 452 V CB 2.373 34.203 31.823 0.011 0.000 1.031 452 V HN 0.453 nan 8.190 nan 0.000 0.426 453 W N 2.593 123.953 121.300 0.100 0.000 3.062 453 W HA 0.985 5.645 4.660 0.000 0.000 0.336 453 W C -0.259 176.266 176.519 0.010 0.000 1.224 453 W CA -0.692 56.684 57.345 0.052 0.000 1.159 453 W CB 1.347 30.921 29.460 0.190 0.000 1.454 453 W HN 0.964 nan 8.180 nan 0.000 0.569 454 G N -0.110 108.853 108.800 0.273 0.000 2.548 454 G HA2 0.626 4.586 3.960 -0.000 0.000 0.301 454 G HA3 0.626 4.586 3.960 -0.000 0.000 0.301 454 G C -2.478 172.517 174.900 0.160 0.000 1.349 454 G CA -0.843 44.380 45.100 0.205 0.000 0.792 454 G HN 0.883 nan 8.290 nan 0.000 0.481 455 V N -0.296 119.712 119.914 0.156 0.000 2.789 455 V HA 0.723 4.843 4.120 -0.000 0.000 0.311 455 V C 0.941 177.088 176.094 0.088 0.000 1.073 455 V CA -0.114 62.281 62.300 0.159 0.000 0.921 455 V CB 1.820 33.758 31.823 0.192 0.000 1.009 455 V HN 1.351 nan 8.190 nan 0.000 0.426 456 G N 1.912 110.756 108.800 0.074 0.000 2.321 456 G HA2 0.145 4.105 3.960 -0.000 0.000 0.237 456 G HA3 0.145 4.105 3.960 -0.000 0.000 0.237 456 G C 0.606 175.535 174.900 0.048 0.000 1.282 456 G CA 0.112 45.240 45.100 0.047 0.000 0.886 456 G HN 0.856 nan 8.290 nan 0.000 0.528 457 R N 0.974 121.497 120.500 0.037 0.000 2.189 457 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 457 R C 0.364 176.685 176.300 0.036 0.000 1.012 457 R CA 0.396 56.517 56.100 0.035 0.000 1.015 457 R CB 0.108 30.423 30.300 0.026 0.000 0.938 457 R HN 0.671 nan 8.270 nan 0.000 0.472 458 D N 0.311 120.735 120.400 0.039 0.000 2.406 458 D HA 0.032 4.672 4.640 -0.000 0.000 0.288 458 D C 0.366 176.695 176.300 0.049 0.000 1.186 458 D CA 0.138 54.165 54.000 0.044 0.000 1.098 458 D CB 0.187 41.019 40.800 0.053 0.000 1.160 458 D HN 0.167 nan 8.370 nan 0.000 0.561 463 R N 0.901 121.440 120.500 0.064 0.000 2.642 463 R HA 0.252 4.592 4.340 -0.000 0.000 0.435 463 R C -1.265 175.096 176.300 0.101 0.000 1.046 463 R CA -0.277 55.868 56.100 0.075 0.000 1.103 463 R CB 0.567 30.906 30.300 0.064 0.000 1.425 463 R HN 0.202 nan 8.270 nan 0.000 0.586 464 D N 0.617 121.081 120.400 0.107 0.000 2.303 464 D HA 0.170 4.810 4.640 -0.000 0.000 0.236 464 D C -1.252 175.169 176.300 0.202 0.000 1.068 464 D CA -0.174 53.903 54.000 0.127 0.000 0.830 464 D CB 1.108 41.936 40.800 0.047 0.000 1.109 464 D HN -0.038 nan 8.370 nan 0.000 0.496 465 F N 2.016 122.052 119.950 0.143 0.000 2.480 465 F HA 0.712 5.239 4.527 0.000 0.000 0.329 465 F C -0.982 174.998 175.800 0.301 0.000 1.091 465 F CA -0.822 57.288 58.000 0.183 0.000 0.972 465 F CB 1.337 40.404 39.000 0.111 0.000 1.150 465 F HN 0.339 nan 8.300 nan 0.000 0.467 466 A N 4.968 127.291 122.820 -0.829 0.000 2.475 466 A HA 0.740 5.060 4.320 -0.000 0.000 0.301 466 A C -2.140 175.135 177.584 -0.515 0.000 1.059 466 A CA -0.523 51.243 52.037 -0.453 0.000 0.710 466 A CB 1.096 19.985 19.000 -0.185 0.000 1.288 466 A HN 1.050 nan 8.150 nan 0.000 0.408 467 Y N -0.763 119.471 120.300 -0.111 0.000 2.588 467 Y HA 0.769 5.319 4.550 -0.000 0.000 0.343 467 Y C -1.431 174.595 175.900 0.210 0.000 1.065 467 Y CA -1.454 56.717 58.100 0.118 0.000 1.038 467 Y CB 1.223 39.859 38.460 0.294 0.000 1.297 467 Y HN 0.464 nan 8.280 nan 0.000 0.467 468 V N 2.745 122.822 119.914 0.272 0.000 2.495 468 V HA 0.945 5.065 4.120 -0.000 0.000 0.298 468 V C -0.262 176.025 176.094 0.323 0.000 1.031 468 V CA -0.093 62.292 62.300 0.143 0.000 0.871 468 V CB 0.745 32.617 31.823 0.082 0.000 0.988 468 V HN 1.179 nan 8.190 nan 0.000 0.432 469 A N 4.455 127.446 122.820 0.285 0.000 2.594 469 A HA 0.809 5.129 4.320 -0.000 0.000 0.291 469 A C -0.644 177.053 177.584 0.189 0.000 1.105 469 A CA -0.918 51.303 52.037 0.307 0.000 0.694 469 A CB 1.561 20.851 19.000 0.483 0.000 1.291 469 A HN 0.754 nan 8.150 nan 0.000 0.410 470 R N 0.966 121.553 120.500 0.145 0.000 2.438 470 R HA 0.185 4.525 4.340 -0.000 0.000 0.287 470 R C -0.791 175.574 176.300 0.108 0.000 1.077 470 R CA -0.322 55.831 56.100 0.088 0.000 1.034 470 R CB 0.503 30.842 30.300 0.066 0.000 0.993 470 R HN 0.781 nan 8.270 nan 0.000 0.459 471 D N 3.433 123.864 120.400 0.052 0.000 2.343 471 D HA -0.011 4.629 4.640 -0.000 0.000 0.255 471 D C 0.479 176.811 176.300 0.052 0.000 1.187 471 D CA 0.141 54.172 54.000 0.050 0.000 0.875 471 D CB 1.423 42.178 40.800 -0.074 0.000 1.136 471 D HN 0.431 nan 8.370 nan 0.000 0.469 472 K N 3.072 123.524 120.400 0.086 0.000 2.063 472 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 472 K C 1.861 178.487 176.600 0.043 0.000 1.048 472 K CA 1.249 57.576 56.287 0.066 0.000 0.928 472 K CB 0.035 32.582 32.500 0.078 0.000 0.713 472 K HN 0.508 nan 8.250 nan 0.000 0.442 473 L N -0.717 120.531 121.223 0.041 0.000 2.209 473 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 473 L C 2.096 178.972 176.870 0.011 0.000 1.094 473 L CA 1.397 56.254 54.840 0.027 0.000 0.790 473 L CB -0.361 41.717 42.059 0.033 0.000 0.932 473 L HN 0.337 nan 8.230 nan 0.000 0.447 474 T N -5.557 108.995 114.554 -0.005 0.000 3.001 474 T HA 0.044 4.394 4.350 -0.000 0.000 0.251 474 T C 0.952 175.645 174.700 -0.011 0.000 1.040 474 T CA -0.221 61.870 62.100 -0.015 0.000 0.985 474 T CB 0.394 69.237 68.868 -0.042 0.000 1.011 474 T HN 0.181 nan 8.240 nan 0.000 0.509 475 Q N -0.404 119.394 119.800 -0.004 0.000 2.406 475 Q HA -0.175 4.165 4.340 -0.000 0.000 0.236 475 Q C -0.010 175.985 176.000 -0.008 0.000 0.799 475 Q CA 0.856 56.660 55.803 0.003 0.000 1.286 475 Q CB -2.334 26.409 28.738 0.007 0.000 1.615 475 Q HN 0.720 nan 8.270 nan 0.000 0.621 476 M N 0.902 120.482 119.600 -0.034 0.000 2.180 476 M HA 0.273 4.753 4.480 -0.000 0.000 0.358 476 M C -0.174 176.091 176.300 -0.059 0.000 1.233 476 M CA -0.300 54.970 55.300 -0.051 0.000 1.114 476 M CB 0.508 33.053 32.600 -0.090 0.000 1.594 476 M HN 0.181 nan 8.290 nan 0.000 0.467 477 L N 6.338 127.542 121.223 -0.031 0.000 2.418 477 L HA 0.223 4.563 4.340 -0.000 0.000 0.274 477 L C -0.296 176.536 176.870 -0.063 0.000 1.135 477 L CA 0.351 55.176 54.840 -0.024 0.000 0.870 477 L CB 0.119 42.178 42.059 -0.000 0.000 1.154 477 L HN 0.651 nan 8.230 nan 0.000 0.462 478 K N 2.921 123.249 120.400 -0.121 0.000 2.378 478 K HA 0.403 4.723 4.320 -0.000 0.000 0.252 478 K C -1.357 175.041 176.600 -0.336 0.000 0.931 478 K CA -0.683 55.449 56.287 -0.257 0.000 0.794 478 K CB 2.504 34.635 32.500 -0.616 0.000 1.181 478 K HN 0.483 nan 8.250 nan 0.000 0.425 479 C N 4.505 123.640 119.300 -0.275 0.000 2.239 479 C HA 0.339 4.799 4.460 -0.000 0.000 0.325 479 C C -0.252 174.516 174.990 -0.370 0.000 1.231 479 C CA -0.466 58.390 59.018 -0.269 0.000 1.652 479 C CB -1.033 26.627 27.740 -0.133 0.000 2.284 479 C HN 0.688 nan 8.230 nan 0.000 0.499 480 H N 4.598 123.520 119.070 -0.247 0.000 2.517 480 H HA 0.457 5.013 4.556 0.000 0.000 0.317 480 H C -0.295 174.854 175.328 -0.297 0.000 1.080 480 H CA -0.133 55.761 56.048 -0.256 0.000 1.301 480 H CB 1.448 31.056 29.762 -0.258 0.000 1.425 480 H HN 0.488 nan 8.280 nan 0.000 0.471 481 V N 4.936 124.665 119.914 -0.308 0.000 2.555 481 V HA 0.331 4.451 4.120 -0.000 0.000 0.302 481 V C -0.501 175.303 176.094 -0.483 0.000 1.038 481 V CA -0.695 61.456 62.300 -0.247 0.000 0.887 481 V CB 1.180 32.918 31.823 -0.142 0.000 0.991 481 V HN 0.481 nan 8.190 nan 0.000 0.434 482 F N 2.424 122.479 119.950 0.175 0.000 2.540 482 F HA 0.636 5.163 4.527 -0.000 0.000 0.317 482 F C 0.159 176.046 175.800 0.145 0.000 1.104 482 F CA -0.777 57.341 58.000 0.196 0.000 0.913 482 F CB 1.877 41.046 39.000 0.282 0.000 1.170 482 F HN 0.346 nan 8.300 nan 0.000 0.450 483 R N 2.405 123.054 120.500 0.249 0.000 2.234 483 R HA 0.634 4.974 4.340 -0.000 0.000 0.324 483 R C -1.407 175.005 176.300 0.186 0.000 1.054 483 R CA -0.085 56.115 56.100 0.167 0.000 0.912 483 R CB 0.296 30.650 30.300 0.090 0.000 1.030 483 R HN 0.823 nan 8.270 nan 0.000 0.455 484 C N 3.518 122.908 119.300 0.150 0.000 2.397 484 C HA 0.300 4.760 4.460 -0.000 0.000 0.343 484 C C 1.426 176.471 174.990 0.093 0.000 1.188 484 C CA -0.700 58.387 59.018 0.116 0.000 1.992 484 C CB 1.651 29.428 27.740 0.062 0.000 2.358 484 C HN 0.898 nan 8.230 nan 0.000 0.518 485 E N 0.871 121.127 120.200 0.094 0.000 2.076 485 E HA 0.015 4.365 4.350 -0.000 0.000 0.190 485 E C 1.020 177.666 176.600 0.077 0.000 0.979 485 E CA 0.680 57.128 56.400 0.081 0.000 0.807 485 E CB 0.062 29.809 29.700 0.078 0.000 0.761 485 E HN 0.805 nan 8.360 nan 0.000 0.454 486 A N 2.221 125.099 122.820 0.096 0.000 2.313 486 A HA 0.262 4.582 4.320 -0.000 0.000 0.261 486 A C -2.344 175.271 177.584 0.053 0.000 1.090 486 A CA -1.310 50.783 52.037 0.093 0.000 0.807 486 A CB -0.244 18.861 19.000 0.176 0.000 1.055 486 A HN -0.139 nan 8.150 nan 0.000 0.492 487 P HA 0.033 nan 4.420 nan 0.000 0.258 487 P C 0.620 177.914 177.300 -0.010 0.000 1.172 487 P CA 1.082 64.199 63.100 0.029 0.000 0.762 487 P CB 0.543 32.262 31.700 0.031 0.000 0.764 488 A N 5.839 128.667 122.820 0.014 0.000 2.076 488 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 488 A C 1.899 179.472 177.584 -0.018 0.000 1.160 488 A CA 1.483 53.525 52.037 0.008 0.000 0.653 488 A CB -0.882 18.205 19.000 0.145 0.000 0.801 488 A HN 0.632 nan 8.150 nan 0.000 0.455 489 K N 0.044 120.451 120.400 0.012 0.000 2.283 489 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 489 K C 1.196 177.763 176.600 -0.055 0.000 1.048 489 K CA 1.557 57.855 56.287 0.018 0.000 0.948 489 K CB -0.571 31.955 32.500 0.042 0.000 0.742 489 K HN 0.629 nan 8.250 nan 0.000 0.458 490 N N 1.146 119.787 118.700 -0.098 0.000 2.188 490 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 490 N C 1.899 177.229 175.510 -0.299 0.000 1.018 490 N CA 1.220 54.219 53.050 -0.086 0.000 0.858 490 N CB -0.144 38.384 38.487 0.069 0.000 0.989 490 N HN 0.187 nan 8.380 nan 0.000 0.426 491 I N 1.254 121.401 120.570 -0.704 0.000 2.202 491 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 491 I C 2.614 178.282 176.117 -0.747 0.000 1.091 491 I CA 0.709 61.353 61.300 -1.093 0.000 1.368 491 I CB -0.659 36.376 38.000 -1.607 0.000 1.058 491 I HN 0.119 nan 8.210 nan 0.000 0.410 492 A N 0.869 123.427 122.820 -0.437 0.000 1.908 492 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 492 A C 2.408 179.951 177.584 -0.067 0.000 1.181 492 A CA 2.622 54.559 52.037 -0.167 0.000 0.627 492 A CB -1.125 18.039 19.000 0.273 0.000 0.818 492 A HN 0.397 nan 8.150 nan 0.000 0.445 493 T N -0.039 114.496 114.554 -0.033 0.000 2.777 493 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 493 T C 2.271 176.989 174.700 0.030 0.000 1.040 493 T CA 1.645 63.772 62.100 0.045 0.000 1.141 493 T CB -0.293 68.593 68.868 0.030 0.000 0.868 493 T HN 0.520 nan 8.240 nan 0.000 0.444 494 S N 1.408 117.072 115.700 -0.059 0.000 2.382 494 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 494 S C 2.027 176.549 174.600 -0.131 0.000 1.027 494 S CA 0.774 58.943 58.200 -0.051 0.000 0.991 494 S CB -0.453 62.757 63.200 0.017 0.000 0.823 494 S HN 0.320 nan 8.310 nan 0.000 0.469 495 L N 0.780 121.807 121.223 -0.326 0.000 2.046 495 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 495 L C 2.641 179.380 176.870 -0.219 0.000 1.077 495 L CA 1.450 55.984 54.840 -0.509 0.000 0.747 495 L CB -0.571 40.734 42.059 -1.257 0.000 0.896 495 L HN 0.470 nan 8.230 nan 0.000 0.432 496 H N 0.374 119.418 119.070 -0.042 0.000 2.352 496 H HA -0.210 4.345 4.556 -0.000 0.000 0.299 496 H C 2.044 177.461 175.328 0.148 0.000 1.097 496 H CA 2.082 58.314 56.048 0.306 0.000 1.311 496 H CB 0.312 30.281 29.762 0.345 0.000 1.377 496 H HN 0.449 nan 8.280 nan 0.000 0.504 497 E N 0.006 120.269 120.200 0.104 0.000 2.077 497 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 497 E C 2.458 179.045 176.600 -0.022 0.000 0.989 497 E CA 1.314 57.731 56.400 0.029 0.000 0.800 497 E CB 0.069 29.792 29.700 0.038 0.000 0.746 497 E HN 0.515 nan 8.360 nan 0.000 0.452 498 I N 0.596 121.148 120.570 -0.030 0.000 2.286 498 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 498 I C 2.785 178.891 176.117 -0.018 0.000 1.104 498 I CA 0.489 61.766 61.300 -0.038 0.000 1.397 498 I CB -0.389 37.572 38.000 -0.064 0.000 1.072 498 I HN 0.310 nan 8.210 nan 0.000 0.417 499 C N 0.745 120.057 119.300 0.021 0.000 2.393 499 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 499 C C 3.200 178.175 174.990 -0.026 0.000 1.215 499 C CA 1.881 60.936 59.018 0.060 0.000 1.743 499 C CB -0.952 26.922 27.740 0.223 0.000 2.044 499 C HN 0.507 nan 8.230 nan 0.000 0.464 500 S N 0.627 116.261 115.700 -0.111 0.000 2.359 500 S HA -0.203 4.267 4.470 -0.000 0.000 0.224 500 S C 1.855 176.423 174.600 -0.053 0.000 1.035 500 S CA 1.911 60.040 58.200 -0.118 0.000 1.018 500 S CB -0.420 62.676 63.200 -0.174 0.000 0.876 500 S HN 0.723 nan 8.310 nan 0.000 0.448 501 K N 0.545 120.921 120.400 -0.040 0.000 2.074 501 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 501 K C 1.922 178.511 176.600 -0.020 0.000 1.048 501 K CA 1.145 57.417 56.287 -0.025 0.000 0.926 501 K CB -0.307 32.180 32.500 -0.023 0.000 0.713 501 K HN 0.266 nan 8.250 nan 0.000 0.444 502 I N 1.110 121.669 120.570 -0.017 0.000 2.252 502 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 502 I C 2.281 178.393 176.117 -0.008 0.000 1.102 502 I CA 1.415 62.709 61.300 -0.010 0.000 1.385 502 I CB -0.869 37.129 38.000 -0.002 0.000 1.064 502 I HN 0.227 nan 8.210 nan 0.000 0.414 503 M N 0.558 120.151 119.600 -0.012 0.000 2.117 503 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 503 M C 2.578 178.871 176.300 -0.011 0.000 1.065 503 M CA 1.723 57.016 55.300 -0.011 0.000 1.114 503 M CB -1.534 31.056 32.600 -0.017 0.000 1.361 503 M HN 0.226 nan 8.290 nan 0.000 0.408 504 A N 0.576 123.387 122.820 -0.014 0.000 1.903 504 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 504 A C 1.755 179.334 177.584 -0.008 0.000 1.191 504 A CA 1.672 53.703 52.037 -0.010 0.000 0.638 504 A CB -0.984 18.009 19.000 -0.011 0.000 0.823 504 A HN 0.614 nan 8.150 nan 0.000 0.451 505 E N -0.558 119.637 120.200 -0.008 0.000 2.385 505 E HA 0.120 4.470 4.350 -0.000 0.000 0.201 505 E C -0.077 176.520 176.600 -0.005 0.000 1.250 505 E CA -0.297 56.099 56.400 -0.007 0.000 1.104 505 E CB -0.482 29.213 29.700 -0.008 0.000 1.174 505 E HN 0.539 nan 8.360 nan 0.000 0.461 506 L N 0.000 121.220 121.223 -0.004 0.000 2.949 506 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 506 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 506 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 506 L HN 0.000 nan 8.230 nan 0.000 0.502