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_B 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 0.000 174.849 174.900 -0.086 0.000 0.946 366 G CA 0.000 45.058 45.100 -0.071 0.000 0.502 367 I N 0.705 121.218 120.570 -0.094 0.000 2.710 367 I HA 0.117 4.287 4.170 0.000 0.000 0.286 367 I C 0.634 176.654 176.117 -0.160 0.000 1.181 367 I CA 0.287 61.520 61.300 -0.111 0.000 1.430 367 I CB 0.864 38.801 38.000 -0.105 0.000 1.367 367 I HN 0.039 nan 8.210 nan 0.000 0.577 368 K N 5.303 125.595 120.400 -0.179 0.000 2.201 368 K HA 0.378 4.698 4.320 0.000 0.000 0.278 368 K C -0.895 175.439 176.600 -0.443 0.000 1.027 368 K CA -0.383 55.703 56.287 -0.336 0.000 0.909 368 K CB 1.239 33.590 32.500 -0.249 0.000 1.062 368 K HN 0.603 nan 8.250 nan 0.000 0.465 369 C N 5.393 124.301 119.300 -0.653 0.000 2.364 369 C HA 0.643 5.103 4.460 0.000 0.000 0.324 369 C C -1.477 173.145 174.990 -0.613 0.000 1.234 369 C CA -0.843 57.900 59.018 -0.458 0.000 1.417 369 C CB -0.817 26.771 27.740 -0.254 0.000 2.101 369 C HN 0.745 nan 8.230 nan 0.000 0.466 370 F N 4.514 124.382 119.950 -0.137 0.000 2.507 370 F HA 0.640 5.167 4.527 0.000 0.000 0.325 370 F C 0.736 176.479 175.800 -0.096 0.000 1.116 370 F CA -0.448 57.476 58.000 -0.126 0.000 0.930 370 F CB 1.644 40.535 39.000 -0.181 0.000 1.146 370 F HN 0.842 nan 8.300 nan 0.000 0.447 371 A N 3.289 126.170 122.820 0.102 0.000 2.404 371 A HA 0.619 4.939 4.320 0.000 0.000 0.273 371 A C -0.365 177.281 177.584 0.103 0.000 1.144 371 A CA -0.275 51.809 52.037 0.077 0.000 0.806 371 A CB -0.049 18.984 19.000 0.055 0.000 1.080 371 A HN 0.957 nan 8.150 nan 0.000 0.509 372 V N 0.856 120.831 119.914 0.103 0.000 3.159 372 V HA 0.888 5.008 4.120 0.000 0.000 0.308 372 V C -0.610 175.605 176.094 0.201 0.000 1.190 372 V CA -1.185 61.205 62.300 0.150 0.000 1.037 372 V CB 1.900 33.802 31.823 0.132 0.000 1.060 372 V HN 1.045 nan 8.190 nan 0.000 0.437 373 R N 2.024 122.674 120.500 0.250 0.000 2.439 373 R HA 0.651 4.991 4.340 0.000 0.000 0.310 373 R C -0.180 176.318 176.300 0.330 0.000 0.955 373 R CA 0.030 56.278 56.100 0.246 0.000 0.853 373 R CB 1.754 32.148 30.300 0.157 0.000 1.171 373 R HN 1.202 nan 8.270 nan 0.000 0.449 374 S N 3.951 119.882 115.700 0.384 0.000 2.552 374 S HA 0.077 4.547 4.470 0.000 0.000 0.289 374 S C 0.719 175.370 174.600 0.085 0.000 1.304 374 S CA -0.226 58.143 58.200 0.283 0.000 1.063 374 S CB 0.349 63.761 63.200 0.353 0.000 0.848 374 S HN 0.713 nan 8.310 nan 0.000 0.499 375 L N 4.728 125.921 121.223 -0.050 0.000 2.693 375 L HA 0.385 4.725 4.340 0.000 0.000 0.235 375 L C 1.299 178.116 176.870 -0.088 0.000 1.127 375 L CA 0.187 54.993 54.840 -0.056 0.000 0.914 375 L CB -0.753 41.266 42.059 -0.066 0.000 1.193 375 L HN 1.054 nan 8.230 nan 0.000 0.502 376 G N 0.397 109.142 108.800 -0.091 0.000 2.587 376 G HA2 -0.191 3.770 3.960 0.000 0.000 0.212 376 G HA3 -0.191 3.770 3.960 0.000 0.000 0.212 376 G C -1.402 173.476 174.900 -0.036 0.000 1.327 376 G CA -0.167 44.899 45.100 -0.058 0.000 0.898 376 G HN 0.220 nan 8.290 nan 0.000 0.551 377 W N -1.674 119.476 121.300 -0.249 0.000 3.075 377 W HA 0.716 5.376 4.660 -0.000 0.000 0.334 377 W C -1.192 175.153 176.519 -0.291 0.000 1.243 377 W CA -0.895 56.250 57.345 -0.334 0.000 1.170 377 W CB 1.030 30.210 29.460 -0.465 0.000 1.452 377 W HN 0.957 nan 8.180 nan 0.000 0.572 378 V N 1.463 121.334 119.914 -0.071 0.000 2.531 378 V HA 0.178 4.298 4.120 0.000 0.000 0.301 378 V C -0.014 176.116 176.094 0.059 0.000 1.034 378 V CA -0.815 61.373 62.300 -0.187 0.000 0.865 378 V CB 1.508 33.221 31.823 -0.183 0.000 0.995 378 V HN 0.603 nan 8.190 nan 0.000 0.424 379 E N 5.090 125.301 120.200 0.018 0.000 2.366 379 E HA 0.206 4.556 4.350 0.000 0.000 0.266 379 E C -0.737 175.887 176.600 0.040 0.000 1.015 379 E CA -0.343 56.162 56.400 0.174 0.000 0.906 379 E CB 0.558 30.351 29.700 0.155 0.000 0.979 379 E HN 0.455 nan 8.360 nan 0.000 0.443 380 M N 3.066 122.691 119.600 0.042 0.000 2.537 380 M HA 0.230 4.710 4.480 0.000 0.000 0.324 380 M C 0.160 176.466 176.300 0.010 0.000 1.187 380 M CA -0.705 54.598 55.300 0.006 0.000 0.993 380 M CB 1.344 33.942 32.600 -0.002 0.000 1.666 380 M HN 0.583 nan 8.290 nan 0.000 0.461 381 T N -2.151 112.402 114.554 -0.001 0.000 2.943 381 T HA 0.353 4.703 4.350 0.000 0.000 0.284 381 T C 0.821 175.522 174.700 0.001 0.000 1.015 381 T CA -0.570 61.531 62.100 0.002 0.000 1.042 381 T CB 1.899 70.765 68.868 -0.003 0.000 1.055 381 T HN 0.676 nan 8.240 nan 0.000 0.500 382 E N 0.743 120.946 120.200 0.004 0.000 2.110 382 E HA -0.140 4.210 4.350 0.000 0.000 0.193 382 E C 1.719 178.319 176.600 -0.001 0.000 0.988 382 E CA 1.596 57.999 56.400 0.005 0.000 0.804 382 E CB -0.343 29.361 29.700 0.007 0.000 0.745 382 E HN 0.838 nan 8.360 nan 0.000 0.458 383 E N 0.468 120.666 120.200 -0.003 0.000 2.110 383 E HA -0.177 4.173 4.350 0.000 0.000 0.193 383 E C 1.878 178.473 176.600 -0.010 0.000 0.988 383 E CA 1.420 57.817 56.400 -0.006 0.000 0.804 383 E CB -0.154 29.542 29.700 -0.006 0.000 0.745 383 E HN 0.408 nan 8.360 nan 0.000 0.458 384 E N 0.096 120.289 120.200 -0.011 0.000 2.338 384 E HA -0.072 4.278 4.350 0.000 0.000 0.197 384 E C 1.177 177.767 176.600 -0.016 0.000 1.007 384 E CA 0.534 56.925 56.400 -0.016 0.000 0.849 384 E CB 0.068 29.756 29.700 -0.019 0.000 0.774 384 E HN 0.278 nan 8.360 nan 0.000 0.506 385 L N 0.285 121.501 121.223 -0.011 0.000 2.667 385 L HA 0.269 4.609 4.340 0.000 0.000 0.232 385 L C 0.733 177.594 176.870 -0.014 0.000 1.138 385 L CA -0.688 54.145 54.840 -0.012 0.000 0.921 385 L CB 0.114 42.172 42.059 -0.002 0.000 1.180 385 L HN -0.030 nan 8.230 nan 0.000 0.487 386 A N 0.957 123.768 122.820 -0.014 0.000 2.445 386 A HA 0.341 4.661 4.320 0.000 0.000 0.242 386 A C -2.143 175.429 177.584 -0.020 0.000 1.075 386 A CA -0.943 51.085 52.037 -0.014 0.000 0.777 386 A CB -0.417 18.576 19.000 -0.012 0.000 1.013 386 A HN -0.030 nan 8.150 nan 0.000 0.493 387 P HA 0.171 nan 4.420 nan 0.000 0.264 387 P C 1.174 178.462 177.300 -0.021 0.000 1.179 387 P CA 2.028 65.112 63.100 -0.025 0.000 0.763 387 P CB 0.488 32.175 31.700 -0.022 0.000 0.806 388 G N 2.459 111.245 108.800 -0.023 0.000 2.320 388 G HA2 -0.341 3.619 3.960 0.000 0.000 0.242 388 G HA3 -0.341 3.619 3.960 0.000 0.000 0.242 388 G C 1.253 176.141 174.900 -0.020 0.000 1.033 388 G CA 0.467 45.556 45.100 -0.019 0.000 0.620 388 G HN 0.570 nan 8.290 nan 0.000 0.517 389 R N 0.535 121.022 120.500 -0.022 0.000 2.221 389 R HA 0.220 4.560 4.340 0.000 0.000 0.195 389 R C 2.940 179.225 176.300 -0.025 0.000 0.956 389 R CA 1.322 57.409 56.100 -0.021 0.000 1.064 389 R CB -0.032 30.257 30.300 -0.018 0.000 1.049 389 R HN 0.537 nan 8.270 nan 0.000 0.534 390 S N 0.055 115.737 115.700 -0.031 0.000 2.399 390 S HA -0.166 4.304 4.470 0.000 0.000 0.231 390 S C 1.937 176.514 174.600 -0.038 0.000 1.022 390 S CA 1.507 59.686 58.200 -0.035 0.000 0.983 390 S CB -0.219 62.955 63.200 -0.044 0.000 0.803 390 S HN 0.357 nan 8.310 nan 0.000 0.480 391 S N 1.447 117.124 115.700 -0.037 0.000 2.395 391 S HA 0.035 4.505 4.470 0.000 0.000 0.225 391 S C 1.827 176.413 174.600 -0.022 0.000 1.027 391 S CA 0.708 58.889 58.200 -0.032 0.000 0.965 391 S CB -0.935 62.247 63.200 -0.031 0.000 0.812 391 S HN 0.348 nan 8.310 nan 0.000 0.482 392 V N 2.991 122.892 119.914 -0.021 0.000 2.252 392 V HA -0.209 3.911 4.120 0.000 0.000 0.249 392 V C 3.225 179.304 176.094 -0.024 0.000 1.056 392 V CA 1.981 64.269 62.300 -0.019 0.000 1.022 392 V CB -1.645 30.167 31.823 -0.018 0.000 0.641 392 V HN 0.682 nan 8.190 nan 0.000 0.445 393 A N -0.404 122.399 122.820 -0.028 0.000 1.883 393 A HA -0.193 4.127 4.320 0.000 0.000 0.217 393 A C 2.422 179.982 177.584 -0.039 0.000 1.186 393 A CA 2.252 54.269 52.037 -0.034 0.000 0.624 393 A CB -0.886 18.095 19.000 -0.033 0.000 0.822 393 A HN 0.315 nan 8.150 nan 0.000 0.444 394 V N 0.669 120.562 119.914 -0.036 0.000 2.282 394 V HA -0.318 3.802 4.120 0.000 0.000 0.249 394 V C 2.450 178.523 176.094 -0.035 0.000 1.057 394 V CA 2.581 64.858 62.300 -0.038 0.000 1.032 394 V CB -1.025 30.780 31.823 -0.030 0.000 0.645 394 V HN 0.754 nan 8.190 nan 0.000 0.447 395 N N 0.057 118.743 118.700 -0.023 0.000 2.244 395 N HA -0.123 4.617 4.740 0.000 0.000 0.183 395 N C 1.582 177.078 175.510 -0.023 0.000 1.016 395 N CA 1.176 54.217 53.050 -0.015 0.000 0.866 395 N CB -0.201 38.283 38.487 -0.005 0.000 0.980 395 N HN 0.437 nan 8.380 nan 0.000 0.430 396 N N -0.169 118.513 118.700 -0.031 0.000 2.142 396 N HA -0.098 4.642 4.740 0.000 0.000 0.186 396 N C 1.637 177.112 175.510 -0.059 0.000 1.023 396 N CA 0.937 53.964 53.050 -0.039 0.000 0.852 396 N CB -0.806 37.656 38.487 -0.041 0.000 0.998 396 N HN 0.314 nan 8.380 nan 0.000 0.424 397 C N 0.819 120.076 119.300 -0.070 0.000 2.413 397 C HA -0.031 4.429 4.460 0.000 0.000 0.276 397 C C 2.741 177.674 174.990 -0.095 0.000 1.248 397 C CA 0.149 59.109 59.018 -0.098 0.000 1.742 397 C CB -1.126 26.553 27.740 -0.102 0.000 2.017 397 C HN 0.393 nan 8.230 nan 0.000 0.481 398 I N 0.502 121.031 120.570 -0.068 0.000 2.142 398 I HA -0.229 3.941 4.170 0.000 0.000 0.240 398 I C 2.802 178.884 176.117 -0.058 0.000 1.078 398 I CA 1.637 62.903 61.300 -0.057 0.000 1.343 398 I CB -0.482 37.503 38.000 -0.025 0.000 1.046 398 I HN 0.311 nan 8.210 nan 0.000 0.405 399 R N 0.356 120.834 120.500 -0.037 0.000 2.080 399 R HA -0.230 4.110 4.340 0.000 0.000 0.236 399 R C 2.342 178.629 176.300 -0.022 0.000 1.137 399 R CA 1.680 57.771 56.100 -0.015 0.000 0.943 399 R CB -0.511 29.791 30.300 0.004 0.000 0.846 399 R HN 0.457 nan 8.270 nan 0.000 0.431 400 Q N 0.335 120.103 119.800 -0.054 0.000 2.152 400 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 400 Q C 2.006 177.945 176.000 -0.101 0.000 0.985 400 Q CA 1.242 56.994 55.803 -0.085 0.000 0.863 400 Q CB -0.037 28.608 28.738 -0.155 0.000 0.904 400 Q HN 0.389 nan 8.270 nan 0.000 0.422 401 L N -0.526 120.628 121.223 -0.115 0.000 2.509 401 L HA -0.001 4.339 4.340 0.000 0.000 0.222 401 L C 2.193 179.009 176.870 -0.090 0.000 1.123 401 L CA -0.045 54.736 54.840 -0.097 0.000 0.856 401 L CB -0.047 41.933 42.059 -0.132 0.000 0.985 401 L HN 0.109 nan 8.230 nan 0.000 0.456 402 S N -0.141 115.468 115.700 -0.152 0.000 2.359 402 S HA -0.191 4.279 4.470 0.000 0.000 0.223 402 S C 0.855 175.100 174.600 -0.592 0.000 1.039 402 S CA 1.730 59.690 58.200 -0.399 0.000 1.042 402 S CB -0.177 62.728 63.200 -0.492 0.000 0.915 402 S HN 0.423 nan 8.310 nan 0.000 0.439 403 Y N -0.474 119.844 120.300 0.031 0.000 2.713 403 Y HA 0.402 4.951 4.550 -0.000 0.000 0.269 403 Y C 0.030 175.947 175.900 0.028 0.000 1.106 403 Y CA -0.819 57.292 58.100 0.019 0.000 1.174 403 Y CB -0.180 38.286 38.460 0.009 0.000 1.186 403 Y HN 0.209 nan 8.280 nan 0.000 0.555 404 H N 0.999 120.070 119.070 0.001 0.000 2.467 404 H HA 0.601 5.157 4.556 0.000 0.000 0.331 404 H C -0.707 174.589 175.328 -0.053 0.000 1.120 404 H CA -0.791 55.238 56.048 -0.033 0.000 1.270 404 H CB 1.048 30.762 29.762 -0.081 0.000 1.466 404 H HN 0.012 nan 8.280 nan 0.000 0.504 405 K N 3.076 123.117 120.400 -0.598 0.000 2.427 405 K HA 0.347 4.667 4.320 0.000 0.000 0.252 405 K C -1.695 174.568 176.600 -0.562 0.000 0.931 405 K CA -0.869 55.163 56.287 -0.425 0.000 0.793 405 K CB 1.052 33.416 32.500 -0.227 0.000 1.211 405 K HN 0.652 nan 8.250 nan 0.000 0.426 406 N N 3.406 121.908 118.700 -0.331 0.000 2.448 406 N HA 0.283 5.023 4.740 0.000 0.000 0.279 406 N C -0.727 174.670 175.510 -0.187 0.000 1.025 406 N CA -0.317 52.597 53.050 -0.227 0.000 0.898 406 N CB 1.165 39.575 38.487 -0.128 0.000 1.303 406 N HN 0.598 nan 8.380 nan 0.000 0.495 407 N N 2.349 120.961 118.700 -0.147 0.000 2.467 407 N HA 0.087 4.827 4.740 0.000 0.000 0.184 407 N C 0.105 175.560 175.510 -0.092 0.000 1.106 407 N CA 0.145 53.125 53.050 -0.117 0.000 0.892 407 N CB 0.531 38.973 38.487 -0.075 0.000 0.969 407 N HN 0.539 nan 8.380 nan 0.000 0.454 408 L N 1.549 122.718 121.223 -0.090 0.000 2.360 408 L HA 0.069 4.409 4.340 0.000 0.000 0.276 408 L C 0.071 176.889 176.870 -0.087 0.000 1.121 408 L CA -0.145 54.666 54.840 -0.049 0.000 0.845 408 L CB 0.337 42.372 42.059 -0.039 0.000 1.143 408 L HN 0.058 nan 8.230 nan 0.000 0.452 409 H N 1.713 120.771 119.070 -0.021 0.000 2.722 409 H HA 0.026 4.582 4.556 0.000 0.000 0.328 409 H C -0.251 175.072 175.328 -0.008 0.000 1.067 409 H CA -0.143 55.895 56.048 -0.015 0.000 1.447 409 H CB 0.722 30.479 29.762 -0.009 0.000 1.469 409 H HN 0.431 nan 8.280 nan 0.000 0.544 410 D N 5.059 125.515 120.400 0.092 0.000 2.358 410 D HA -0.004 4.636 4.640 0.000 0.000 0.258 410 D C -1.464 174.892 176.300 0.093 0.000 1.223 410 D CA -1.911 52.142 54.000 0.089 0.000 0.886 410 D CB 1.072 41.936 40.800 0.106 0.000 1.120 410 D HN 0.384 nan 8.370 nan 0.000 0.482 411 P HA -0.069 nan 4.420 nan 0.000 0.226 411 P C 0.771 178.090 177.300 0.032 0.000 1.153 411 P CA 0.535 63.666 63.100 0.051 0.000 0.777 411 P CB 0.284 32.010 31.700 0.044 0.000 0.794 412 M N -0.144 119.472 119.600 0.026 0.000 2.475 412 M HA 0.101 4.581 4.480 0.000 0.000 0.283 412 M C 1.637 177.880 176.300 -0.094 0.000 1.165 412 M CA 0.138 55.432 55.300 -0.010 0.000 0.976 412 M CB -0.775 31.822 32.600 -0.005 0.000 1.428 412 M HN -0.017 nan 8.290 nan 0.000 0.495 413 S N 0.115 115.758 115.700 -0.096 0.000 2.419 413 S HA -0.063 4.407 4.470 0.000 0.000 0.233 413 S C 1.732 176.079 174.600 -0.421 0.000 1.016 413 S CA 1.355 59.399 58.200 -0.259 0.000 0.974 413 S CB -0.627 62.514 63.200 -0.097 0.000 0.786 413 S HN 0.694 nan 8.310 nan 0.000 0.492 414 G N 0.783 109.512 108.800 -0.118 0.000 2.166 414 G HA2 0.029 3.989 3.960 0.000 0.000 0.260 414 G HA3 0.029 3.989 3.960 0.000 0.000 0.260 414 G C 1.203 176.221 174.900 0.196 0.000 0.986 414 G CA 0.608 45.759 45.100 0.085 0.000 0.683 414 G HN 1.922 nan 8.290 nan 0.000 0.527 415 G N -1.198 107.660 108.800 0.096 0.000 2.143 415 G HA2 -0.183 3.777 3.960 0.000 0.000 0.249 415 G HA3 -0.183 3.777 3.960 0.000 0.000 0.249 415 G C 0.615 175.683 174.900 0.280 0.000 0.981 415 G CA 0.953 46.151 45.100 0.164 0.000 0.665 415 G HN 2.117 nan 8.290 nan 0.000 0.528 416 W N 0.347 121.705 121.300 0.097 0.000 1.887 416 W HA 0.671 5.331 4.660 -0.000 0.000 0.324 416 W C 0.417 177.021 176.519 0.141 0.000 0.892 416 W CA -1.169 56.251 57.345 0.126 0.000 2.330 416 W CB -0.535 29.004 29.460 0.132 0.000 1.197 416 W HN 0.433 nan 8.180 nan 0.000 0.547 417 G N 1.376 110.154 108.800 -0.035 0.000 2.535 417 G HA2 0.083 4.043 3.960 0.000 0.000 0.282 417 G HA3 0.083 4.043 3.960 0.000 0.000 0.282 417 G C -0.179 174.753 174.900 0.053 0.000 1.350 417 G CA -0.565 44.502 45.100 -0.055 0.000 1.039 417 G HN 0.109 nan 8.290 nan 0.000 0.509 418 E N -0.067 120.137 120.200 0.007 0.000 2.608 418 E HA 0.152 4.502 4.350 0.000 0.000 0.259 418 E C 1.331 177.952 176.600 0.035 0.000 0.951 418 E CA 1.451 57.851 56.400 -0.001 0.000 0.945 418 E CB 0.195 29.856 29.700 -0.064 0.000 0.916 418 E HN 1.199 nan 8.360 nan 0.000 0.477 419 G N 4.175 113.009 108.800 0.057 0.000 2.241 419 G HA2 -0.324 3.636 3.960 0.000 0.000 0.244 419 G HA3 -0.324 3.636 3.960 0.000 0.000 0.244 419 G C 0.376 175.342 174.900 0.111 0.000 0.998 419 G CA 0.591 45.735 45.100 0.074 0.000 0.621 419 G HN 0.568 nan 8.290 nan 0.000 0.519 420 K N 2.229 122.717 120.400 0.146 0.000 2.339 420 K HA 0.434 4.754 4.320 0.000 0.000 0.286 420 K C -0.260 176.454 176.600 0.190 0.000 1.050 420 K CA -0.366 56.024 56.287 0.172 0.000 0.956 420 K CB 0.377 33.005 32.500 0.213 0.000 0.990 420 K HN 0.132 nan 8.250 nan 0.000 0.475 421 D N 4.393 124.883 120.400 0.150 0.000 2.350 421 D HA 0.255 4.895 4.640 0.000 0.000 0.249 421 D C -0.187 176.198 176.300 0.142 0.000 1.119 421 D CA 0.176 54.259 54.000 0.139 0.000 0.886 421 D CB 0.646 41.506 40.800 0.100 0.000 1.195 421 D HN 0.395 nan 8.370 nan 0.000 0.437 422 L N 1.135 122.441 121.223 0.137 0.000 2.415 422 L HA 0.465 4.805 4.340 0.000 0.000 0.256 422 L C -0.722 176.180 176.870 0.053 0.000 1.010 422 L CA -0.952 53.954 54.840 0.110 0.000 0.826 422 L CB 1.824 43.978 42.059 0.157 0.000 1.405 422 L HN 0.053 nan 8.230 nan 0.000 0.410 423 L N 2.392 123.621 121.223 0.011 0.000 2.296 423 L HA 0.561 4.901 4.340 0.000 0.000 0.286 423 L C -0.699 176.133 176.870 -0.063 0.000 1.023 423 L CA -0.394 54.435 54.840 -0.018 0.000 0.812 423 L CB 1.886 43.925 42.059 -0.034 0.000 1.223 423 L HN 0.402 nan 8.230 nan 0.000 0.421 424 L N 3.810 124.995 121.223 -0.064 0.000 2.282 424 L HA 0.445 4.785 4.340 0.000 0.000 0.288 424 L C -0.724 176.126 176.870 -0.034 0.000 1.033 424 L CA -0.124 54.636 54.840 -0.132 0.000 0.807 424 L CB 1.236 43.143 42.059 -0.254 0.000 1.209 424 L HN 0.683 nan 8.230 nan 0.000 0.423 425 Q N 5.558 125.298 119.800 -0.100 0.000 2.375 425 Q HA 0.557 4.897 4.340 0.000 0.000 0.271 425 Q C -1.529 174.404 176.000 -0.112 0.000 1.074 425 Q CA -0.724 55.025 55.803 -0.091 0.000 0.808 425 Q CB 3.050 31.720 28.738 -0.113 0.000 1.327 425 Q HN 0.597 nan 8.270 nan 0.000 0.441 426 L N 1.882 123.052 121.223 -0.088 0.000 2.318 426 L HA 0.551 4.891 4.340 0.000 0.000 0.277 426 L C -0.550 176.259 176.870 -0.103 0.000 1.008 426 L CA -0.320 54.454 54.840 -0.110 0.000 0.846 426 L CB 1.249 43.254 42.059 -0.089 0.000 1.220 426 L HN 0.614 nan 8.230 nan 0.000 0.423 427 E N 3.703 123.838 120.200 -0.109 0.000 2.304 427 E HA 0.159 4.509 4.350 0.000 0.000 0.277 427 E C -1.247 175.301 176.600 -0.087 0.000 0.898 427 E CA -0.601 55.743 56.400 -0.093 0.000 0.764 427 E CB 1.562 31.206 29.700 -0.092 0.000 1.216 427 E HN 0.581 nan 8.360 nan 0.000 0.419 428 D N 4.665 125.022 120.400 -0.072 0.000 2.735 428 D HA -0.209 4.431 4.640 0.000 0.000 0.235 428 D C -0.477 175.782 176.300 -0.068 0.000 1.175 428 D CA 1.698 55.660 54.000 -0.063 0.000 0.683 428 D CB -0.945 39.820 40.800 -0.059 0.000 1.008 428 D HN 0.836 nan 8.370 nan 0.000 0.416 429 E N -2.653 117.504 120.200 -0.071 0.000 2.722 429 E HA -0.252 4.098 4.350 0.000 0.000 0.265 429 E C -0.356 176.191 176.600 -0.090 0.000 1.081 429 E CA 1.217 57.574 56.400 -0.071 0.000 0.781 429 E CB -1.598 28.072 29.700 -0.050 0.000 1.372 429 E HN 0.434 nan 8.360 nan 0.000 0.423 430 T N 0.651 115.138 114.554 -0.112 0.000 2.886 430 T HA 0.562 4.912 4.350 0.000 0.000 0.292 430 T C -0.414 174.180 174.700 -0.178 0.000 1.012 430 T CA -0.729 61.286 62.100 -0.141 0.000 0.982 430 T CB 1.937 70.725 68.868 -0.132 0.000 1.018 430 T HN 0.226 nan 8.240 nan 0.000 0.451 431 L N 3.353 124.439 121.223 -0.228 0.000 2.275 431 L HA 0.589 4.929 4.340 0.000 0.000 0.288 431 L C -0.598 176.107 176.870 -0.275 0.000 1.046 431 L CA -0.466 54.209 54.840 -0.274 0.000 0.805 431 L CB 0.441 42.271 42.059 -0.382 0.000 1.193 431 L HN 0.505 nan 8.230 nan 0.000 0.426 432 K N 6.121 126.377 120.400 -0.240 0.000 2.270 432 K HA 0.561 4.881 4.320 0.000 0.000 0.255 432 K C -1.350 175.108 176.600 -0.237 0.000 0.936 432 K CA -0.604 55.543 56.287 -0.233 0.000 0.809 432 K CB 2.243 34.638 32.500 -0.176 0.000 1.131 432 K HN 0.549 nan 8.250 nan 0.000 0.427 433 L N 2.955 124.017 121.223 -0.268 0.000 2.296 433 L HA 0.567 4.907 4.340 0.000 0.000 0.286 433 L C -0.731 176.049 176.870 -0.150 0.000 1.023 433 L CA -1.122 53.569 54.840 -0.248 0.000 0.812 433 L CB 1.548 43.358 42.059 -0.415 0.000 1.223 433 L HN 0.274 nan 8.230 nan 0.000 0.421 434 V N 2.144 122.012 119.914 -0.077 0.000 2.760 434 V HA 0.259 4.379 4.120 0.000 0.000 0.309 434 V C -0.153 175.948 176.094 0.011 0.000 1.077 434 V CA -0.775 61.503 62.300 -0.036 0.000 0.910 434 V CB 2.438 34.230 31.823 -0.051 0.000 1.008 434 V HN 0.619 nan 8.190 nan 0.000 0.424 435 E N 5.726 125.945 120.200 0.031 0.000 2.299 435 E HA 0.165 4.515 4.350 0.000 0.000 0.272 435 E C -1.878 174.740 176.600 0.030 0.000 1.043 435 E CA -1.704 54.726 56.400 0.050 0.000 0.895 435 E CB 1.886 31.621 29.700 0.058 0.000 1.011 435 E HN 0.335 nan 8.360 nan 0.000 0.432 436 P HA -0.104 nan 4.420 nan 0.000 0.218 436 P C 0.816 178.125 177.300 0.014 0.000 1.149 436 P CA 1.276 64.389 63.100 0.021 0.000 0.817 436 P CB 0.397 32.116 31.700 0.032 0.000 0.785 437 Q N -0.930 118.882 119.800 0.021 0.000 2.159 437 Q HA -0.019 4.321 4.340 0.000 0.000 0.194 437 Q C 2.297 178.304 176.000 0.011 0.000 0.968 437 Q CA 1.624 57.437 55.803 0.015 0.000 0.837 437 Q CB -0.431 28.319 28.738 0.020 0.000 0.920 437 Q HN 0.262 nan 8.270 nan 0.000 0.485 438 S N 0.153 115.862 115.700 0.016 0.000 2.461 438 S HA -0.091 4.379 4.470 0.000 0.000 0.228 438 S C 0.690 175.294 174.600 0.006 0.000 1.005 438 S CA 0.431 58.639 58.200 0.013 0.000 0.942 438 S CB 0.172 63.384 63.200 0.020 0.000 0.776 438 S HN 0.260 nan 8.310 nan 0.000 0.514 439 Q N -0.617 119.186 119.800 0.005 0.000 2.465 439 Q HA -0.155 4.185 4.340 0.000 0.000 0.248 439 Q C 0.300 176.297 176.000 -0.006 0.000 0.819 439 Q CA 0.894 56.693 55.803 -0.006 0.000 1.219 439 Q CB -2.783 25.947 28.738 -0.013 0.000 1.472 439 Q HN 0.877 nan 8.270 nan 0.000 0.630 440 A N 0.867 123.691 122.820 0.007 0.000 2.462 440 A HA 0.395 4.715 4.320 0.000 0.000 0.243 440 A C 0.359 177.945 177.584 0.003 0.000 1.076 440 A CA -0.241 51.802 52.037 0.010 0.000 0.773 440 A CB 0.261 19.277 19.000 0.028 0.000 1.010 440 A HN 0.267 nan 8.150 nan 0.000 0.493 441 L N 3.275 124.494 121.223 -0.008 0.000 2.315 441 L HA 0.291 4.631 4.340 0.000 0.000 0.283 441 L C 0.610 177.480 176.870 -0.001 0.000 1.089 441 L CA 0.308 55.132 54.840 -0.027 0.000 0.833 441 L CB 0.158 42.192 42.059 -0.043 0.000 1.170 441 L HN 0.730 nan 8.230 nan 0.000 0.442 442 L N 4.038 125.255 121.223 -0.010 0.000 2.354 442 L HA 0.215 4.555 4.340 0.000 0.000 0.212 442 L C -0.140 176.741 176.870 0.019 0.000 1.091 442 L CA 0.026 54.898 54.840 0.054 0.000 0.828 442 L CB -0.162 41.966 42.059 0.116 0.000 0.973 442 L HN 0.723 nan 8.230 nan 0.000 0.461 443 H N -0.707 118.190 119.070 -0.289 0.000 3.140 443 H HA 0.602 5.158 4.556 -0.000 0.000 0.336 443 H C -1.702 173.444 175.328 -0.303 0.000 1.142 443 H CA -0.605 55.224 56.048 -0.365 0.000 1.308 443 H CB 1.370 30.567 29.762 -0.941 0.000 1.970 443 H HN -0.036 nan 8.280 nan 0.000 0.521 444 A N 3.713 126.124 122.820 -0.682 0.000 2.359 444 A HA 0.576 4.896 4.320 0.000 0.000 0.303 444 A C -1.271 175.941 177.584 -0.621 0.000 1.066 444 A CA -0.693 51.038 52.037 -0.510 0.000 0.730 444 A CB 1.695 20.526 19.000 -0.280 0.000 1.211 444 A HN 0.554 nan 8.150 nan 0.000 0.439 445 Q N 2.875 122.406 119.800 -0.448 0.000 2.327 445 Q HA 0.562 4.902 4.340 0.000 0.000 0.270 445 Q C -2.891 172.997 176.000 -0.186 0.000 1.022 445 Q CA -1.989 53.649 55.803 -0.275 0.000 0.773 445 Q CB 1.836 30.466 28.738 -0.180 0.000 1.251 445 Q HN 0.416 nan 8.270 nan 0.000 0.457 446 P HA 0.031 nan 4.420 nan 0.000 0.263 446 P C 0.267 177.530 177.300 -0.062 0.000 1.195 446 P CA 0.363 63.414 63.100 -0.082 0.000 0.762 446 P CB 0.552 32.226 31.700 -0.045 0.000 0.799 447 I N 3.208 123.734 120.570 -0.073 0.000 2.361 447 I HA -0.199 3.971 4.170 0.000 0.000 0.251 447 I C 2.127 178.263 176.117 0.031 0.000 1.133 447 I CA 1.141 62.410 61.300 -0.051 0.000 1.413 447 I CB -0.231 37.716 38.000 -0.087 0.000 1.073 447 I HN 0.453 nan 8.210 nan 0.000 0.424 448 I N -0.268 120.314 120.570 0.021 0.000 2.567 448 I HA -0.283 3.887 4.170 0.000 0.000 0.257 448 I C 2.243 178.396 176.117 0.060 0.000 1.184 448 I CA 1.256 62.581 61.300 0.041 0.000 1.451 448 I CB 0.139 38.149 38.000 0.018 0.000 1.089 448 I HN 0.122 nan 8.210 nan 0.000 0.441 449 S N -0.148 115.589 115.700 0.061 0.000 2.539 449 S HA 0.312 4.782 4.470 0.000 0.000 0.221 449 S C 0.751 175.427 174.600 0.127 0.000 0.987 449 S CA -0.560 57.686 58.200 0.077 0.000 0.929 449 S CB -0.035 63.199 63.200 0.057 0.000 0.832 449 S HN 0.220 nan 8.310 nan 0.000 0.492 450 I N 2.781 123.446 120.570 0.158 0.000 2.471 450 I HA 0.213 4.383 4.170 0.000 0.000 0.286 450 I C 1.490 177.752 176.117 0.240 0.000 1.079 450 I CA -0.484 60.969 61.300 0.255 0.000 1.398 450 I CB 0.822 38.994 38.000 0.286 0.000 1.403 450 I HN 0.119 nan 8.210 nan 0.000 0.530 451 R N 4.541 125.174 120.500 0.222 0.000 2.080 451 R HA 0.214 4.554 4.340 0.000 0.000 0.222 451 R C -0.118 176.233 176.300 0.084 0.000 1.107 451 R CA 0.875 57.052 56.100 0.129 0.000 0.980 451 R CB 0.073 30.436 30.300 0.106 0.000 0.879 451 R HN 0.433 nan 8.270 nan 0.000 0.439 452 V N 0.357 120.356 119.914 0.142 0.000 2.932 452 V HA 0.344 4.464 4.120 0.000 0.000 0.307 452 V C -1.525 174.702 176.094 0.222 0.000 1.147 452 V CA -1.089 61.236 62.300 0.043 0.000 0.951 452 V CB 2.306 34.134 31.823 0.008 0.000 1.031 452 V HN 0.430 nan 8.190 nan 0.000 0.426 453 W N 2.356 123.706 121.300 0.083 0.000 3.029 453 W HA 0.997 5.657 4.660 0.001 0.000 0.339 453 W C -0.184 176.335 176.519 -0.001 0.000 1.198 453 W CA -0.665 56.694 57.345 0.023 0.000 1.148 453 W CB 1.487 31.029 29.460 0.136 0.000 1.451 453 W HN 0.973 nan 8.180 nan 0.000 0.564 454 G N -0.125 108.800 108.800 0.209 0.000 2.550 454 G HA2 0.587 4.547 3.960 0.000 0.000 0.293 454 G HA3 0.587 4.547 3.960 0.000 0.000 0.293 454 G C -2.471 172.531 174.900 0.170 0.000 1.402 454 G CA -0.866 44.343 45.100 0.182 0.000 0.784 454 G HN 0.825 nan 8.290 nan 0.000 0.482 455 V N -0.226 119.795 119.914 0.178 0.000 2.735 455 V HA 0.753 4.873 4.120 0.000 0.000 0.310 455 V C 0.989 177.144 176.094 0.102 0.000 1.061 455 V CA -0.096 62.314 62.300 0.182 0.000 0.913 455 V CB 1.817 33.768 31.823 0.213 0.000 1.005 455 V HN 1.274 nan 8.190 nan 0.000 0.428 456 G N 2.293 111.146 108.800 0.088 0.000 2.432 456 G HA2 0.282 4.242 3.960 0.000 0.000 0.239 456 G HA3 0.282 4.242 3.960 0.000 0.000 0.239 456 G C 0.716 175.649 174.900 0.055 0.000 1.291 456 G CA -0.089 45.044 45.100 0.055 0.000 0.863 456 G HN 0.959 nan 8.290 nan 0.000 0.560 457 R N 0.668 121.192 120.500 0.041 0.000 2.254 457 R HA 0.138 4.478 4.340 0.000 0.000 0.193 457 R C -0.414 175.907 176.300 0.035 0.000 0.929 457 R CA -0.252 55.870 56.100 0.038 0.000 1.038 457 R CB 0.128 30.446 30.300 0.031 0.000 1.009 457 R HN 0.382 nan 8.270 nan 0.000 0.512 458 D N 2.671 123.091 120.400 0.035 0.000 2.368 458 D HA 0.034 4.674 4.640 0.000 0.000 0.240 458 D C 0.364 176.689 176.300 0.041 0.000 1.169 458 D CA 1.184 55.206 54.000 0.036 0.000 0.906 458 D CB 1.076 41.900 40.800 0.040 0.000 1.187 458 D HN 0.393 nan 8.370 nan 0.000 0.435 463 R N 0.645 121.190 120.500 0.076 0.000 2.586 463 R HA 0.305 4.646 4.340 0.000 0.000 0.336 463 R C -0.859 175.516 176.300 0.125 0.000 1.060 463 R CA -0.209 55.945 56.100 0.090 0.000 1.079 463 R CB 0.458 30.805 30.300 0.078 0.000 1.317 463 R HN 0.217 nan 8.270 nan 0.000 0.568 464 D N 0.554 121.031 120.400 0.128 0.000 2.317 464 D HA 0.092 4.732 4.640 0.000 0.000 0.234 464 D C -1.083 175.357 176.300 0.234 0.000 1.112 464 D CA -0.103 53.991 54.000 0.156 0.000 0.840 464 D CB 0.950 41.799 40.800 0.081 0.000 1.078 464 D HN -0.038 nan 8.370 nan 0.000 0.486 465 F N 1.982 122.023 119.950 0.152 0.000 2.469 465 F HA 0.645 5.172 4.527 0.000 0.000 0.332 465 F C -0.857 175.123 175.800 0.300 0.000 1.103 465 F CA -0.865 57.253 58.000 0.197 0.000 0.979 465 F CB 1.287 40.376 39.000 0.149 0.000 1.137 465 F HN 0.337 nan 8.300 nan 0.000 0.463 466 A N 5.180 127.649 122.820 -0.585 0.000 2.454 466 A HA 0.759 5.079 4.320 0.000 0.000 0.302 466 A C -2.111 175.180 177.584 -0.489 0.000 1.079 466 A CA -0.539 51.273 52.037 -0.375 0.000 0.731 466 A CB 1.141 20.041 19.000 -0.167 0.000 1.299 466 A HN 1.015 nan 8.150 nan 0.000 0.413 467 Y N -0.839 119.378 120.300 -0.138 0.000 2.562 467 Y HA 0.744 5.294 4.550 -0.000 0.000 0.345 467 Y C -1.399 174.609 175.900 0.180 0.000 1.045 467 Y CA -1.430 56.717 58.100 0.078 0.000 1.028 467 Y CB 1.157 39.761 38.460 0.240 0.000 1.297 467 Y HN 0.450 nan 8.280 nan 0.000 0.463 468 V N 2.922 122.997 119.914 0.269 0.000 2.459 468 V HA 0.944 5.064 4.120 0.000 0.000 0.295 468 V C -0.206 176.087 176.094 0.332 0.000 1.029 468 V CA -0.080 62.313 62.300 0.154 0.000 0.874 468 V CB 0.713 32.586 31.823 0.083 0.000 0.985 468 V HN 1.168 nan 8.190 nan 0.000 0.438 469 A N 4.478 127.468 122.820 0.282 0.000 2.587 469 A HA 0.784 5.104 4.320 0.000 0.000 0.293 469 A C -0.676 177.021 177.584 0.189 0.000 1.087 469 A CA -0.887 51.332 52.037 0.303 0.000 0.692 469 A CB 1.576 20.861 19.000 0.474 0.000 1.291 469 A HN 0.748 nan 8.150 nan 0.000 0.407 470 R N 1.091 121.680 120.500 0.148 0.000 2.390 470 R HA 0.184 4.524 4.340 0.000 0.000 0.291 470 R C -0.735 175.630 176.300 0.108 0.000 1.070 470 R CA -0.384 55.773 56.100 0.095 0.000 1.014 470 R CB 0.547 30.891 30.300 0.073 0.000 1.007 470 R HN 0.814 nan 8.270 nan 0.000 0.466 471 D N 3.257 123.694 120.400 0.062 0.000 2.417 471 D HA -0.044 4.597 4.640 0.000 0.000 0.250 471 D C 0.702 177.041 176.300 0.065 0.000 1.166 471 D CA 0.177 54.213 54.000 0.060 0.000 0.881 471 D CB 1.377 42.162 40.800 -0.025 0.000 1.164 471 D HN 0.429 nan 8.370 nan 0.000 0.467 472 K N 3.162 123.616 120.400 0.090 0.000 2.089 472 K HA -0.194 4.126 4.320 0.000 0.000 0.210 472 K C 1.678 178.308 176.600 0.050 0.000 1.048 472 K CA 1.650 57.979 56.287 0.071 0.000 0.926 472 K CB -0.085 32.463 32.500 0.080 0.000 0.714 472 K HN 0.421 nan 8.250 nan 0.000 0.448 473 L N -0.940 120.311 121.223 0.048 0.000 2.145 473 L HA 0.046 4.386 4.340 0.000 0.000 0.201 473 L C 2.392 179.278 176.870 0.027 0.000 1.075 473 L CA 1.736 56.598 54.840 0.036 0.000 0.773 473 L CB -1.040 41.041 42.059 0.036 0.000 0.936 473 L HN 0.354 nan 8.230 nan 0.000 0.451 474 T N -5.080 109.486 114.554 0.020 0.000 3.057 474 T HA 0.005 4.355 4.350 0.000 0.000 0.254 474 T C 0.888 175.598 174.700 0.018 0.000 1.094 474 T CA 0.115 62.224 62.100 0.015 0.000 1.088 474 T CB 0.151 69.022 68.868 0.005 0.000 0.934 474 T HN 0.258 nan 8.240 nan 0.000 0.497 475 Q N -0.859 118.953 119.800 0.020 0.000 2.362 475 Q HA -0.171 4.169 4.340 0.000 0.000 0.220 475 Q C 0.028 176.041 176.000 0.021 0.000 0.713 475 Q CA 0.914 56.731 55.803 0.024 0.000 1.345 475 Q CB -2.565 26.187 28.738 0.023 0.000 1.570 475 Q HN 0.719 nan 8.270 nan 0.000 0.701 476 M N 1.300 120.906 119.600 0.010 0.000 2.162 476 M HA 0.249 4.729 4.480 0.000 0.000 0.356 476 M C -0.163 176.134 176.300 -0.005 0.000 1.303 476 M CA -0.209 55.096 55.300 0.008 0.000 1.116 476 M CB 0.418 33.019 32.600 0.003 0.000 1.632 476 M HN 0.187 nan 8.290 nan 0.000 0.469 477 L N 6.569 127.801 121.223 0.016 0.000 2.477 477 L HA 0.144 4.484 4.340 0.000 0.000 0.272 477 L C -0.177 176.687 176.870 -0.010 0.000 1.157 477 L CA 0.606 55.454 54.840 0.013 0.000 0.889 477 L CB -0.049 42.024 42.059 0.024 0.000 1.158 477 L HN 0.625 nan 8.230 nan 0.000 0.473 478 K N 2.878 123.230 120.400 -0.080 0.000 2.427 478 K HA 0.407 4.727 4.320 0.000 0.000 0.252 478 K C -1.382 175.032 176.600 -0.310 0.000 0.931 478 K CA -0.678 55.483 56.287 -0.210 0.000 0.793 478 K CB 2.391 34.516 32.500 -0.626 0.000 1.211 478 K HN 0.526 nan 8.250 nan 0.000 0.426 479 C N 4.732 123.886 119.300 -0.244 0.000 2.239 479 C HA 0.348 4.808 4.460 0.000 0.000 0.325 479 C C -0.268 174.491 174.990 -0.386 0.000 1.231 479 C CA -0.482 58.374 59.018 -0.270 0.000 1.652 479 C CB -0.956 26.703 27.740 -0.136 0.000 2.284 479 C HN 0.698 nan 8.230 nan 0.000 0.499 480 H N 4.778 123.666 119.070 -0.302 0.000 2.517 480 H HA 0.431 4.987 4.556 0.000 0.000 0.317 480 H C -0.241 174.821 175.328 -0.443 0.000 1.080 480 H CA -0.120 55.713 56.048 -0.358 0.000 1.301 480 H CB 1.392 30.927 29.762 -0.379 0.000 1.425 480 H HN 0.495 nan 8.280 nan 0.000 0.471 481 V N 4.975 124.641 119.914 -0.414 0.000 2.581 481 V HA 0.348 4.469 4.120 0.000 0.000 0.303 481 V C -0.441 175.320 176.094 -0.555 0.000 1.041 481 V CA -0.652 61.447 62.300 -0.334 0.000 0.907 481 V CB 1.114 32.838 31.823 -0.164 0.000 0.994 481 V HN 0.487 nan 8.190 nan 0.000 0.442 482 F N 2.372 122.438 119.950 0.193 0.000 2.547 482 F HA 0.616 5.143 4.527 -0.000 0.000 0.316 482 F C 0.065 175.963 175.800 0.163 0.000 1.121 482 F CA -0.748 57.379 58.000 0.212 0.000 0.911 482 F CB 1.891 41.068 39.000 0.294 0.000 1.179 482 F HN 0.347 nan 8.300 nan 0.000 0.443 483 R N 2.499 123.163 120.500 0.273 0.000 2.221 483 R HA 0.664 5.004 4.340 0.000 0.000 0.327 483 R C -1.328 175.086 176.300 0.190 0.000 1.033 483 R CA -0.124 56.086 56.100 0.184 0.000 0.887 483 R CB 0.384 30.747 30.300 0.105 0.000 1.057 483 R HN 0.831 nan 8.270 nan 0.000 0.455 484 C N 3.435 122.829 119.300 0.157 0.000 2.365 484 C HA 0.289 4.749 4.460 0.000 0.000 0.349 484 C C 1.522 176.569 174.990 0.096 0.000 1.191 484 C CA -0.709 58.382 59.018 0.121 0.000 2.114 484 C CB 1.571 29.356 27.740 0.075 0.000 2.367 484 C HN 0.899 nan 8.230 nan 0.000 0.530 485 E N 0.836 121.091 120.200 0.092 0.000 2.051 485 E HA -0.007 4.343 4.350 0.000 0.000 0.189 485 E C 0.946 177.589 176.600 0.072 0.000 0.979 485 E CA 0.880 57.326 56.400 0.077 0.000 0.803 485 E CB 0.048 29.791 29.700 0.071 0.000 0.761 485 E HN 0.803 nan 8.360 nan 0.000 0.451 486 A N 2.213 125.085 122.820 0.087 0.000 2.286 486 A HA 0.305 4.625 4.320 0.000 0.000 0.286 486 A C -2.335 175.287 177.584 0.065 0.000 1.097 486 A CA -1.525 50.562 52.037 0.083 0.000 0.821 486 A CB -0.125 18.950 19.000 0.125 0.000 1.076 486 A HN -0.096 nan 8.150 nan 0.000 0.490 487 P HA -0.036 nan 4.420 nan 0.000 0.263 487 P C 0.555 177.865 177.300 0.018 0.000 1.168 487 P CA 1.049 64.176 63.100 0.044 0.000 0.759 487 P CB 0.507 32.233 31.700 0.043 0.000 0.782 488 A N 4.663 127.505 122.820 0.036 0.000 2.119 488 A HA -0.157 4.163 4.320 0.000 0.000 0.217 488 A C 2.003 179.584 177.584 -0.005 0.000 1.153 488 A CA 1.283 53.332 52.037 0.020 0.000 0.692 488 A CB -0.863 18.236 19.000 0.166 0.000 0.799 488 A HN 0.653 nan 8.150 nan 0.000 0.458 489 K N 0.447 120.868 120.400 0.035 0.000 2.160 489 K HA -0.222 4.098 4.320 0.000 0.000 0.206 489 K C 1.299 177.885 176.600 -0.023 0.000 1.047 489 K CA 1.941 58.252 56.287 0.040 0.000 0.930 489 K CB -0.675 31.855 32.500 0.050 0.000 0.720 489 K HN 0.599 nan 8.250 nan 0.000 0.450 490 N N 0.907 119.572 118.700 -0.059 0.000 2.188 490 N HA -0.059 4.681 4.740 0.000 0.000 0.184 490 N C 1.870 177.227 175.510 -0.255 0.000 1.018 490 N CA 1.286 54.307 53.050 -0.049 0.000 0.858 490 N CB -0.187 38.361 38.487 0.101 0.000 0.989 490 N HN 0.169 nan 8.380 nan 0.000 0.426 491 I N 1.186 121.363 120.570 -0.655 0.000 2.202 491 I HA -0.208 3.962 4.170 0.000 0.000 0.242 491 I C 2.561 178.264 176.117 -0.690 0.000 1.091 491 I CA 0.740 61.365 61.300 -1.124 0.000 1.368 491 I CB -0.411 36.579 38.000 -1.684 0.000 1.058 491 I HN 0.153 nan 8.210 nan 0.000 0.410 492 A N 0.478 123.083 122.820 -0.359 0.000 1.908 492 A HA -0.215 4.105 4.320 0.000 0.000 0.218 492 A C 2.392 179.996 177.584 0.034 0.000 1.181 492 A CA 2.552 54.567 52.037 -0.036 0.000 0.627 492 A CB -1.121 18.096 19.000 0.361 0.000 0.818 492 A HN 0.380 nan 8.150 nan 0.000 0.445 493 T N 0.182 114.751 114.554 0.025 0.000 2.674 493 T HA -0.117 4.233 4.350 0.000 0.000 0.265 493 T C 2.271 177.006 174.700 0.060 0.000 1.039 493 T CA 1.793 63.938 62.100 0.074 0.000 1.150 493 T CB -0.389 68.504 68.868 0.042 0.000 0.864 493 T HN 0.521 nan 8.240 nan 0.000 0.427 494 S N 1.334 117.020 115.700 -0.023 0.000 2.383 494 S HA -0.052 4.418 4.470 0.000 0.000 0.229 494 S C 1.880 176.423 174.600 -0.096 0.000 1.030 494 S CA 0.658 58.845 58.200 -0.022 0.000 1.002 494 S CB -0.439 62.785 63.200 0.040 0.000 0.829 494 S HN 0.159 nan 8.310 nan 0.000 0.467 495 L N 1.086 122.155 121.223 -0.257 0.000 2.109 495 L HA 0.029 4.369 4.340 0.000 0.000 0.207 495 L C 2.037 178.744 176.870 -0.271 0.000 1.086 495 L CA 1.742 56.297 54.840 -0.474 0.000 0.760 495 L CB -0.968 40.469 42.059 -1.036 0.000 0.910 495 L HN 0.321 nan 8.230 nan 0.000 0.437 496 H N -0.308 118.741 119.070 -0.035 0.000 2.321 496 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 496 H C 2.092 177.509 175.328 0.148 0.000 1.087 496 H CA 2.223 58.451 56.048 0.299 0.000 1.319 496 H CB 0.253 30.216 29.762 0.334 0.000 1.379 496 H HN 0.445 nan 8.280 nan 0.000 0.501 497 E N -0.060 120.240 120.200 0.166 0.000 2.058 497 E HA -0.178 4.172 4.350 0.000 0.000 0.194 497 E C 2.305 178.915 176.600 0.017 0.000 0.997 497 E CA 1.541 57.992 56.400 0.085 0.000 0.801 497 E CB -0.080 29.661 29.700 0.068 0.000 0.746 497 E HN 0.546 nan 8.360 nan 0.000 0.450 498 I N 0.776 121.336 120.570 -0.016 0.000 2.226 498 I HA -0.304 3.866 4.170 0.000 0.000 0.245 498 I C 2.794 178.899 176.117 -0.021 0.000 1.100 498 I CA 0.634 61.913 61.300 -0.035 0.000 1.374 498 I CB -0.364 37.592 38.000 -0.074 0.000 1.057 498 I HN 0.330 nan 8.210 nan 0.000 0.413 499 C N 0.241 119.540 119.300 -0.001 0.000 2.413 499 C HA -0.175 4.285 4.460 0.000 0.000 0.276 499 C C 3.231 178.210 174.990 -0.020 0.000 1.236 499 C CA 1.652 60.694 59.018 0.041 0.000 1.735 499 C CB -0.852 27.002 27.740 0.189 0.000 2.031 499 C HN 0.474 nan 8.230 nan 0.000 0.474 500 S N 0.175 115.834 115.700 -0.069 0.000 2.380 500 S HA -0.229 4.241 4.470 0.000 0.000 0.229 500 S C 1.875 176.466 174.600 -0.015 0.000 1.043 500 S CA 2.060 60.229 58.200 -0.051 0.000 1.038 500 S CB -0.316 62.870 63.200 -0.023 0.000 0.872 500 S HN 0.727 nan 8.310 nan 0.000 0.456 501 K N 0.376 120.770 120.400 -0.009 0.000 2.026 501 K HA 0.016 4.336 4.320 0.000 0.000 0.208 501 K C 1.991 178.587 176.600 -0.006 0.000 1.048 501 K CA 1.326 57.609 56.287 -0.006 0.000 0.929 501 K CB -0.283 32.211 32.500 -0.009 0.000 0.713 501 K HN 0.323 nan 8.250 nan 0.000 0.439 502 I N 0.830 121.396 120.570 -0.007 0.000 2.286 502 I HA -0.278 3.892 4.170 0.000 0.000 0.248 502 I C 2.287 178.403 176.117 -0.001 0.000 1.115 502 I CA 0.937 62.235 61.300 -0.003 0.000 1.392 502 I CB -0.112 37.890 38.000 0.002 0.000 1.065 502 I HN 0.221 nan 8.210 nan 0.000 0.418 503 M N -0.098 119.500 119.600 -0.003 0.000 2.229 503 M HA -0.111 4.369 4.480 0.000 0.000 0.264 503 M C 2.337 178.636 176.300 -0.002 0.000 1.063 503 M CA 1.507 56.804 55.300 -0.004 0.000 1.114 503 M CB -0.944 31.648 32.600 -0.013 0.000 1.387 503 M HN 0.288 nan 8.290 nan 0.000 0.420 504 A N -0.834 121.985 122.820 -0.002 0.000 2.218 504 A HA -0.011 4.309 4.320 0.000 0.000 0.209 504 A C 1.975 179.560 177.584 0.000 0.000 1.168 504 A CA 0.438 52.475 52.037 0.001 0.000 0.804 504 A CB -0.312 18.690 19.000 0.003 0.000 0.834 504 A HN 0.451 nan 8.150 nan 0.000 0.482 505 E N -0.511 119.688 120.200 -0.001 0.000 1.999 505 E HA -0.073 4.277 4.350 0.000 0.000 0.194 505 E C 0.771 177.371 176.600 -0.000 0.000 0.995 505 E CA 0.475 56.874 56.400 -0.002 0.000 0.825 505 E CB -0.188 29.510 29.700 -0.003 0.000 0.777 505 E HN 0.457 nan 8.360 nan 0.000 0.459 506 L N 0.000 121.223 121.223 0.000 0.000 2.949 506 L HA 0.000 4.340 4.340 0.000 0.000 0.249 506 L CA 0.000 54.841 54.840 0.001 0.000 0.813 506 L CB 0.000 42.060 42.059 0.002 0.000 0.961 506 L HN 0.000 nan 8.230 nan 0.000 0.502