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 1nqm_1_C DATA FIRST_RESID 416 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAKKSTLV GHDTFTKVK 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 416 G HA2 0.000 nan 3.960 nan 0.000 0.244 416 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 416 G C 0.000 174.758 174.900 -0.237 0.000 0.946 416 G CA 0.000 45.074 45.100 -0.044 0.000 0.502 417 I N 2.004 122.273 120.570 -0.502 0.000 2.480 417 I HA 0.052 4.222 4.170 0.000 0.000 0.251 417 I C 1.130 177.152 176.117 -0.157 0.000 1.124 417 I CA 0.863 61.895 61.300 -0.447 0.000 1.444 417 I CB -0.169 37.398 38.000 -0.722 0.000 1.098 417 I HN -0.035 nan 8.210 nan 0.000 0.428 418 T N 1.895 116.306 114.554 -0.238 0.000 2.902 418 T HA 0.411 4.761 4.350 0.000 0.000 0.301 418 T C 0.331 174.908 174.700 -0.205 0.000 1.012 418 T CA 0.738 62.704 62.100 -0.222 0.000 1.151 418 T CB 0.730 69.479 68.868 -0.199 0.000 0.946 418 T HN 0.665 nan 8.240 nan 0.000 0.542 419 G N 2.321 110.967 108.800 -0.257 0.000 2.302 419 G HA2 0.219 4.179 3.960 0.000 0.000 0.276 419 G HA3 0.219 4.179 3.960 0.000 0.000 0.276 419 G C -0.865 173.786 174.900 -0.415 0.000 1.316 419 G CA -0.954 43.945 45.100 -0.334 0.000 0.988 419 G HN 0.709 nan 8.290 nan 0.000 0.479 420 T N 0.605 114.851 114.554 -0.514 0.000 2.795 420 T HA 0.630 4.980 4.350 0.000 0.000 0.282 420 T C -1.068 173.158 174.700 -0.791 0.000 0.980 420 T CA 0.232 62.006 62.100 -0.542 0.000 1.012 420 T CB 0.897 69.510 68.868 -0.425 0.000 0.936 420 T HN 0.466 nan 8.240 nan 0.000 0.457 421 W N 1.713 122.639 121.300 -0.624 0.000 2.864 421 W HA 0.641 5.301 4.660 0.000 0.000 0.343 421 W C -1.309 174.941 176.519 -0.449 0.000 1.109 421 W CA -0.898 56.211 57.345 -0.394 0.000 1.192 421 W CB 1.251 30.690 29.460 -0.034 0.000 1.426 421 W HN 0.534 nan 8.180 nan 0.000 0.529 422 Y N 2.198 122.815 120.300 0.528 0.000 2.425 422 Y HA 0.320 4.870 4.550 0.000 0.000 0.344 422 Y C 0.352 176.416 175.900 0.273 0.000 0.969 422 Y CA -1.393 56.909 58.100 0.337 0.000 1.052 422 Y CB 1.194 39.755 38.460 0.167 0.000 1.215 422 Y HN 0.406 nan 8.280 nan 0.000 0.451 423 N N 0.887 119.702 118.700 0.192 0.000 2.530 423 N HA 0.099 4.839 4.740 0.000 0.000 0.283 423 N C 0.821 176.339 175.510 0.012 0.000 1.238 423 N CA -0.756 52.189 53.050 -0.175 0.000 0.971 423 N CB 0.500 38.545 38.487 -0.737 0.000 1.195 423 N HN 0.616 nan 8.380 nan 0.000 0.583 424 Q N -0.259 119.533 119.800 -0.014 0.000 2.439 424 Q HA -0.035 4.305 4.340 0.000 0.000 0.211 424 Q C 0.917 176.946 176.000 0.049 0.000 0.978 424 Q CA 1.335 57.163 55.803 0.041 0.000 0.897 424 Q CB -0.555 28.214 28.738 0.052 0.000 0.956 424 Q HN 0.757 nan 8.270 nan 0.000 0.483 425 L N -0.562 120.694 121.223 0.054 0.000 2.529 425 L HA 0.251 4.591 4.340 0.000 0.000 0.223 425 L C 1.193 178.107 176.870 0.072 0.000 1.113 425 L CA 0.508 55.387 54.840 0.065 0.000 0.861 425 L CB 0.032 42.140 42.059 0.082 0.000 1.012 425 L HN 0.470 nan 8.230 nan 0.000 0.461 426 G N -0.707 108.147 108.800 0.090 0.000 2.163 426 G HA2 -0.230 3.730 3.960 0.000 0.000 0.213 426 G HA3 -0.230 3.730 3.960 0.000 0.000 0.213 426 G C 0.254 175.238 174.900 0.141 0.000 0.991 426 G CA 0.099 45.257 45.100 0.098 0.000 0.653 426 G HN 0.254 nan 8.290 nan 0.000 0.518 427 S N 0.349 116.144 115.700 0.158 0.000 2.603 427 S HA 0.647 5.117 4.470 0.000 0.000 0.268 427 S C 0.297 174.979 174.600 0.135 0.000 1.317 427 S CA 0.396 58.682 58.200 0.143 0.000 1.012 427 S CB 1.470 64.795 63.200 0.210 0.000 0.926 427 S HN 0.416 nan 8.310 nan 0.000 0.539 428 T N 2.576 117.121 114.554 -0.015 0.000 2.809 428 T HA 0.396 4.746 4.350 0.000 0.000 0.284 428 T C -1.025 173.519 174.700 -0.261 0.000 0.992 428 T CA -0.331 61.744 62.100 -0.042 0.000 0.957 428 T CB 0.273 69.172 68.868 0.052 0.000 0.942 428 T HN 0.519 nan 8.240 nan 0.000 0.439 429 F N 4.858 124.569 119.950 -0.398 0.000 2.375 429 F HA 0.627 5.154 4.527 0.000 0.000 0.361 429 F C -0.830 174.777 175.800 -0.321 0.000 1.117 429 F CA -1.197 56.513 58.000 -0.484 0.000 1.037 429 F CB 0.369 39.034 39.000 -0.559 0.000 1.192 429 F HN 0.445 nan 8.300 nan 0.000 0.452 430 I N 7.947 128.296 120.570 -0.368 0.000 2.328 430 I HA 0.384 4.554 4.170 0.000 0.000 0.287 430 I C -0.906 174.881 176.117 -0.549 0.000 1.012 430 I CA -0.740 60.313 61.300 -0.411 0.000 1.195 430 I CB 1.577 39.445 38.000 -0.219 0.000 1.350 430 I HN 0.382 nan 8.210 nan 0.000 0.464 431 V N 5.463 124.966 119.914 -0.686 0.000 2.962 431 V HA 0.601 4.721 4.120 0.000 0.000 0.313 431 V C -0.576 175.269 176.094 -0.415 0.000 1.099 431 V CA -0.060 61.847 62.300 -0.656 0.000 0.971 431 V CB 2.811 33.933 31.823 -1.168 0.000 1.028 431 V HN 0.688 nan 8.190 nan 0.000 0.430 432 T N 4.775 119.142 114.554 -0.312 0.000 2.840 432 T HA 0.696 5.046 4.350 0.000 0.000 0.287 432 T C -0.417 174.152 174.700 -0.219 0.000 0.991 432 T CA 0.052 62.016 62.100 -0.228 0.000 0.964 432 T CB 1.321 70.100 68.868 -0.149 0.000 0.954 432 T HN 1.094 nan 8.240 nan 0.000 0.438 433 A N 2.900 125.562 122.820 -0.264 0.000 2.260 433 A HA 0.728 5.048 4.320 0.000 0.000 0.312 433 A C 0.824 178.375 177.584 -0.056 0.000 1.321 433 A CA -0.602 51.246 52.037 -0.314 0.000 0.928 433 A CB 0.139 18.703 19.000 -0.728 0.000 1.158 433 A HN 0.925 nan 8.150 nan 0.000 0.542 434 G N 0.664 109.540 108.800 0.127 0.000 2.503 434 G HA2 0.460 4.421 3.960 0.000 0.000 0.257 434 G HA3 0.460 4.421 3.960 0.000 0.000 0.257 434 G C 1.072 176.088 174.900 0.193 0.000 1.214 434 G CA 0.118 45.295 45.100 0.129 0.000 0.839 434 G HN 1.297 nan 8.290 nan 0.000 0.559 435 A N 0.937 123.816 122.820 0.098 0.000 2.024 435 A HA -0.090 4.230 4.320 0.000 0.000 0.220 435 A C 1.968 179.575 177.584 0.039 0.000 1.164 435 A CA 2.147 54.232 52.037 0.080 0.000 0.643 435 A CB -0.253 18.771 19.000 0.039 0.000 0.806 435 A HN 0.678 nan 8.150 nan 0.000 0.451 436 D N -2.450 117.962 120.400 0.019 0.000 2.289 436 D HA 0.243 4.883 4.640 0.000 0.000 0.207 436 D C 1.237 177.464 176.300 -0.121 0.000 0.966 436 D CA 1.234 55.214 54.000 -0.034 0.000 0.868 436 D CB -0.439 40.354 40.800 -0.011 0.000 0.943 436 D HN 0.792 nan 8.370 nan 0.000 0.514 437 G N -0.703 108.001 108.800 -0.161 0.000 2.234 437 G HA2 0.106 4.066 3.960 0.000 0.000 0.153 437 G HA3 0.106 4.066 3.960 0.000 0.000 0.153 437 G C 0.224 175.108 174.900 -0.027 0.000 1.013 437 G CA -0.022 44.814 45.100 -0.439 0.000 0.712 437 G HN 0.665 nan 8.290 nan 0.000 0.491 438 A N 0.277 123.190 122.820 0.155 0.000 2.354 438 A HA 0.812 5.132 4.320 0.000 0.000 0.269 438 A C -0.482 177.236 177.584 0.223 0.000 1.109 438 A CA -0.042 52.098 52.037 0.170 0.000 0.800 438 A CB 1.026 20.080 19.000 0.089 0.000 1.045 438 A HN 0.804 nan 8.150 nan 0.000 0.489 439 L N 2.217 123.532 121.223 0.154 0.000 2.356 439 L HA 0.693 5.033 4.340 0.000 0.000 0.277 439 L C 0.385 177.267 176.870 0.020 0.000 0.996 439 L CA 0.379 55.251 54.840 0.054 0.000 0.822 439 L CB 1.971 44.087 42.059 0.095 0.000 1.256 439 L HN 0.938 nan 8.230 nan 0.000 0.413 440 T N 0.127 114.650 114.554 -0.052 0.000 2.900 440 T HA 0.995 5.345 4.350 0.000 0.000 0.303 440 T C -0.259 174.380 174.700 -0.102 0.000 1.142 440 T CA -0.196 61.879 62.100 -0.042 0.000 1.007 440 T CB 2.236 71.086 68.868 -0.029 0.000 1.156 440 T HN 0.983 nan 8.240 nan 0.000 0.490 441 G N 0.791 109.550 108.800 -0.069 0.000 2.367 441 G HA2 0.547 4.507 3.960 0.000 0.000 0.272 441 G HA3 0.547 4.507 3.960 0.000 0.000 0.272 441 G C -0.857 174.029 174.900 -0.024 0.000 1.271 441 G CA -0.057 44.984 45.100 -0.098 0.000 0.893 441 G HN 1.673 nan 8.290 nan 0.000 0.485 442 T N -2.740 111.805 114.554 -0.014 0.000 2.903 442 T HA 0.705 5.055 4.350 0.000 0.000 0.299 442 T C -1.678 173.121 174.700 0.164 0.000 1.093 442 T CA -0.635 61.513 62.100 0.080 0.000 1.002 442 T CB 2.542 71.439 68.868 0.049 0.000 1.127 442 T HN 1.229 nan 8.240 nan 0.000 0.488 443 Y N 0.325 120.710 120.300 0.142 0.000 2.442 443 Y HA 0.611 5.161 4.550 0.000 0.000 0.344 443 Y C -0.589 175.518 175.900 0.345 0.000 0.976 443 Y CA -0.815 57.409 58.100 0.208 0.000 1.040 443 Y CB 2.088 40.632 38.460 0.141 0.000 1.228 443 Y HN 0.974 nan 8.280 nan 0.000 0.451 444 E N 3.771 124.080 120.200 0.183 0.000 2.220 444 E HA 0.371 4.721 4.350 0.000 0.000 0.256 444 E C -1.472 175.311 176.600 0.306 0.000 0.881 444 E CA -0.503 56.093 56.400 0.327 0.000 0.766 444 E CB 1.282 31.080 29.700 0.164 0.000 1.187 444 E HN 0.521 nan 8.360 nan 0.000 0.419 445 S N 2.865 118.868 115.700 0.505 0.000 2.525 445 S HA 0.470 4.940 4.470 0.000 0.000 0.278 445 S C 0.751 175.463 174.600 0.185 0.000 1.234 445 S CA 0.132 58.559 58.200 0.379 0.000 1.058 445 S CB 1.333 64.682 63.200 0.248 0.000 0.983 445 S HN 0.648 nan 8.310 nan 0.000 0.495 446 A N 4.031 126.936 122.820 0.141 0.000 2.123 446 A HA 0.359 4.679 4.320 0.000 0.000 0.214 446 A C 0.805 178.411 177.584 0.036 0.000 1.152 446 A CA 0.871 52.958 52.037 0.082 0.000 0.728 446 A CB -0.423 18.625 19.000 0.080 0.000 0.814 446 A HN 1.212 nan 8.150 nan 0.000 0.464 447 V N -5.572 114.345 119.914 0.005 0.000 3.141 447 V HA 0.897 5.017 4.120 0.000 0.000 0.312 447 V C 0.333 176.341 176.094 -0.144 0.000 1.157 447 V CA -0.403 61.866 62.300 -0.051 0.000 1.041 447 V CB 0.735 32.531 31.823 -0.045 0.000 1.071 447 V HN 1.890 nan 8.190 nan 0.000 0.441 448 G N 1.059 109.766 108.800 -0.154 0.000 2.760 448 G HA2 -0.256 3.705 3.960 0.000 0.000 0.246 448 G HA3 -0.256 3.705 3.960 0.000 0.000 0.246 448 G C -0.152 174.621 174.900 -0.211 0.000 1.359 448 G CA 0.182 45.142 45.100 -0.234 0.000 0.861 448 G HN 1.625 nan 8.290 nan 0.000 0.541 449 N N 0.997 119.546 118.700 -0.251 0.000 3.103 449 N HA 0.469 5.209 4.740 0.000 0.000 0.305 449 N C 0.168 175.581 175.510 -0.160 0.000 1.232 449 N CA 0.426 53.379 53.050 -0.162 0.000 1.190 449 N CB -0.483 37.921 38.487 -0.139 0.000 1.461 449 N HN 1.126 nan 8.380 nan 0.000 0.538 450 A N 2.318 125.089 122.820 -0.082 0.000 2.520 450 A HA 0.446 4.766 4.320 0.000 0.000 0.298 450 A C -1.208 176.514 177.584 0.231 0.000 1.051 450 A CA -0.813 51.284 52.037 0.100 0.000 0.690 450 A CB 1.343 20.275 19.000 -0.114 0.000 1.281 450 A HN 0.620 nan 8.150 nan 0.000 0.402 451 E N 1.459 121.899 120.200 0.400 0.000 2.290 451 E HA 0.674 5.024 4.350 0.000 0.000 0.274 451 E C -0.097 176.566 176.600 0.105 0.000 0.889 451 E CA -0.133 56.373 56.400 0.176 0.000 0.760 451 E CB 1.669 31.391 29.700 0.037 0.000 1.206 451 E HN 1.711 nan 8.360 nan 0.000 0.419 452 S N 1.443 117.156 115.700 0.023 0.000 3.514 452 S HA -0.220 4.250 4.470 0.000 0.000 0.634 452 S C -0.404 174.237 174.600 0.068 0.000 2.489 452 S CA 0.623 58.794 58.200 -0.049 0.000 2.771 452 S CB -0.372 62.663 63.200 -0.275 0.000 0.328 452 S HN 0.745 nan 8.310 nan 0.000 1.714 453 R N 0.076 120.571 120.500 -0.008 0.000 2.459 453 R HA 0.596 4.936 4.340 0.000 0.000 0.281 453 R C -1.072 175.137 176.300 -0.152 0.000 1.050 453 R CA -0.169 55.965 56.100 0.058 0.000 1.055 453 R CB 0.517 30.850 30.300 0.056 0.000 1.045 453 R HN 0.472 nan 8.270 nan 0.000 0.495 454 Y N -0.296 120.110 120.300 0.176 0.000 2.499 454 Y HA 0.264 4.814 4.550 0.000 0.000 0.347 454 Y C 0.091 176.022 175.900 0.051 0.000 0.987 454 Y CA -1.045 57.117 58.100 0.104 0.000 1.044 454 Y CB 1.519 39.999 38.460 0.032 0.000 1.245 454 Y HN 0.187 nan 8.280 nan 0.000 0.461 455 V N 4.420 124.423 119.914 0.148 0.000 2.740 455 V HA 0.201 4.321 4.120 0.000 0.000 0.303 455 V C -0.249 175.894 176.094 0.082 0.000 1.054 455 V CA -0.077 62.275 62.300 0.087 0.000 1.106 455 V CB 0.381 32.236 31.823 0.054 0.000 0.957 455 V HN 0.572 nan 8.190 nan 0.000 0.486 456 L N 2.931 124.204 121.223 0.084 0.000 2.371 456 L HA 0.996 5.336 4.340 0.000 0.000 0.262 456 L C -0.543 176.387 176.870 0.100 0.000 1.006 456 L CA -0.245 54.665 54.840 0.116 0.000 0.818 456 L CB 2.355 44.516 42.059 0.169 0.000 1.354 456 L HN 0.522 nan 8.230 nan 0.000 0.415 457 T N 0.493 115.133 114.554 0.143 0.000 2.933 457 T HA 0.908 5.258 4.350 0.000 0.000 0.305 457 T C -0.494 174.325 174.700 0.198 0.000 1.092 457 T CA 0.183 62.358 62.100 0.124 0.000 1.008 457 T CB 1.447 70.364 68.868 0.082 0.000 1.102 457 T HN 1.350 nan 8.240 nan 0.000 0.469 458 G N 2.697 111.612 108.800 0.191 0.000 2.634 458 G HA2 0.727 4.687 3.960 0.000 0.000 0.309 458 G HA3 0.727 4.687 3.960 0.000 0.000 0.309 458 G C -1.953 173.068 174.900 0.201 0.000 1.299 458 G CA -0.751 44.495 45.100 0.243 0.000 0.798 458 G HN 0.702 nan 8.290 nan 0.000 0.490 459 R N -1.152 119.483 120.500 0.225 0.000 2.740 459 R HA 0.585 4.925 4.340 0.000 0.000 0.273 459 R C -1.663 174.807 176.300 0.282 0.000 0.998 459 R CA -0.692 55.529 56.100 0.202 0.000 0.900 459 R CB 1.652 32.013 30.300 0.103 0.000 1.223 459 R HN 0.903 nan 8.270 nan 0.000 0.466 460 Y N -2.225 118.111 120.300 0.059 0.000 2.597 460 Y HA 0.419 4.969 4.550 0.000 0.000 0.340 460 Y C -0.781 175.147 175.900 0.045 0.000 1.097 460 Y CA -1.352 56.783 58.100 0.059 0.000 1.037 460 Y CB 1.391 39.874 38.460 0.039 0.000 1.305 460 Y HN 0.406 nan 8.280 nan 0.000 0.463 461 D N 1.772 122.156 120.400 -0.027 0.000 2.342 461 D HA 0.088 4.728 4.640 0.000 0.000 0.260 461 D C 0.730 176.904 176.300 -0.211 0.000 1.278 461 D CA 0.503 54.438 54.000 -0.109 0.000 0.910 461 D CB 0.989 41.811 40.800 0.036 0.000 1.079 461 D HN 0.680 nan 8.370 nan 0.000 0.496 462 S N 2.311 117.751 115.700 -0.434 0.000 2.603 462 S HA 0.207 4.677 4.470 0.000 0.000 0.220 462 S C 0.827 175.395 174.600 -0.054 0.000 0.967 462 S CA -0.100 57.908 58.200 -0.319 0.000 0.920 462 S CB 0.278 63.235 63.200 -0.405 0.000 0.773 462 S HN 0.460 nan 8.310 nan 0.000 0.529 463 A N 2.567 125.368 122.820 -0.030 0.000 3.370 463 A HA 0.549 4.869 4.320 0.000 0.000 0.295 463 A C -2.545 175.060 177.584 0.034 0.000 1.030 463 A CA -1.303 50.742 52.037 0.012 0.000 0.883 463 A CB 0.383 19.380 19.000 -0.005 0.000 1.191 463 A HN 0.376 nan 8.150 nan 0.000 0.507 464 P HA 0.333 nan 4.420 nan 0.000 0.271 464 P C 0.280 177.618 177.300 0.064 0.000 1.233 464 P CA 0.088 63.237 63.100 0.082 0.000 0.789 464 P CB 0.839 32.618 31.700 0.131 0.000 0.951 465 A N 1.645 124.499 122.820 0.056 0.000 2.477 465 A HA 0.296 4.616 4.320 0.000 0.000 0.246 465 A C 1.013 178.626 177.584 0.048 0.000 1.078 465 A CA 0.090 52.153 52.037 0.044 0.000 0.770 465 A CB -0.700 18.323 19.000 0.037 0.000 1.011 465 A HN 0.600 nan 8.150 nan 0.000 0.494 466 T N -0.106 114.472 114.554 0.040 0.000 3.389 466 T HA 0.375 4.725 4.350 0.000 0.000 0.238 466 T C -0.270 174.448 174.700 0.031 0.000 1.178 466 T CA 0.103 62.227 62.100 0.040 0.000 1.117 466 T CB -0.384 68.506 68.868 0.036 0.000 1.177 466 T HN 0.661 nan 8.240 nan 0.000 0.653 467 D N -0.213 120.205 120.400 0.030 0.000 2.692 467 D HA 0.230 4.870 4.640 0.000 0.000 0.290 467 D C 1.183 177.497 176.300 0.022 0.000 1.455 467 D CA -0.313 53.702 54.000 0.024 0.000 0.796 467 D CB -0.346 40.467 40.800 0.022 0.000 1.131 467 D HN 0.557 nan 8.370 nan 0.000 0.467 468 G N 0.509 109.323 108.800 0.023 0.000 2.149 468 G HA2 -0.197 3.763 3.960 0.000 0.000 0.235 468 G HA3 -0.197 3.763 3.960 0.000 0.000 0.235 468 G C 0.185 175.095 174.900 0.017 0.000 1.018 468 G CA 0.362 45.473 45.100 0.018 0.000 0.728 468 G HN 0.954 nan 8.290 nan 0.000 0.508 469 S N -1.125 114.590 115.700 0.024 0.000 2.638 469 S HA 0.889 5.359 4.470 0.000 0.000 0.302 469 S C 0.709 175.327 174.600 0.031 0.000 1.096 469 S CA -0.041 58.175 58.200 0.026 0.000 0.953 469 S CB 2.057 65.277 63.200 0.032 0.000 1.107 469 S HN 1.590 nan 8.310 nan 0.000 0.503 470 G N 0.017 108.836 108.800 0.032 0.000 2.651 470 G HA2 0.459 4.419 3.960 0.000 0.000 0.260 470 G HA3 0.459 4.419 3.960 0.000 0.000 0.260 470 G C -0.677 174.284 174.900 0.103 0.000 1.216 470 G CA -0.459 44.666 45.100 0.043 0.000 0.913 470 G HN 0.722 nan 8.290 nan 0.000 0.535 471 T N 0.874 115.533 114.554 0.175 0.000 2.743 471 T HA 0.545 4.895 4.350 0.000 0.000 0.292 471 T C 0.611 175.442 174.700 0.220 0.000 0.972 471 T CA 0.015 62.256 62.100 0.234 0.000 0.967 471 T CB 1.040 70.132 68.868 0.373 0.000 0.926 471 T HN 0.819 nan 8.240 nan 0.000 0.459 472 A N 4.004 126.925 122.820 0.168 0.000 2.462 472 A HA 0.682 5.002 4.320 0.000 0.000 0.243 472 A C -0.205 177.495 177.584 0.195 0.000 1.076 472 A CA -0.236 51.894 52.037 0.154 0.000 0.773 472 A CB -0.259 18.804 19.000 0.105 0.000 1.010 472 A HN 0.815 nan 8.150 nan 0.000 0.493 473 L N -1.159 120.183 121.223 0.198 0.000 2.933 473 L HA 1.022 5.363 4.340 0.000 0.000 0.271 473 L C -0.174 176.831 176.870 0.225 0.000 1.071 473 L CA -0.004 54.983 54.840 0.246 0.000 0.938 473 L CB 1.011 43.249 42.059 0.298 0.000 1.534 473 L HN 1.363 nan 8.230 nan 0.000 0.396 474 G N -1.561 107.407 108.800 0.281 0.000 2.632 474 G HA2 0.630 4.590 3.960 0.000 0.000 0.292 474 G HA3 0.630 4.590 3.960 0.000 0.000 0.292 474 G C -2.521 172.594 174.900 0.357 0.000 1.465 474 G CA -0.021 45.202 45.100 0.205 0.000 0.824 474 G HN 1.592 nan 8.290 nan 0.000 0.509 475 W N -0.401 120.962 121.300 0.104 0.000 3.074 475 W HA 0.807 5.467 4.660 -0.000 0.000 0.332 475 W C -1.080 175.523 176.519 0.141 0.000 1.253 475 W CA -1.240 56.155 57.345 0.082 0.000 1.180 475 W CB 1.040 30.511 29.460 0.019 0.000 1.445 475 W HN 0.608 nan 8.180 nan 0.000 0.573 476 T N 1.770 116.479 114.554 0.260 0.000 2.876 476 T HA 0.638 4.988 4.350 0.000 0.000 0.289 476 T C -1.456 173.316 174.700 0.121 0.000 1.014 476 T CA -0.662 61.508 62.100 0.117 0.000 0.986 476 T CB 1.892 70.782 68.868 0.037 0.000 1.021 476 T HN 0.443 nan 8.240 nan 0.000 0.458 477 V N 2.108 121.989 119.914 -0.055 0.000 2.483 477 V HA 0.723 4.843 4.120 0.000 0.000 0.297 477 V C -0.117 175.622 176.094 -0.591 0.000 1.027 477 V CA -0.938 61.147 62.300 -0.358 0.000 0.855 477 V CB 1.520 32.883 31.823 -0.768 0.000 0.995 477 V HN 1.110 nan 8.190 nan 0.000 0.424 478 A N 4.119 126.714 122.820 -0.375 0.000 2.274 478 A HA 0.558 4.878 4.320 0.000 0.000 0.309 478 A C -0.481 176.922 177.584 -0.301 0.000 1.226 478 A CA -0.455 51.423 52.037 -0.265 0.000 0.853 478 A CB 0.223 19.185 19.000 -0.063 0.000 1.146 478 A HN 0.940 nan 8.150 nan 0.000 0.518 479 W N 2.564 123.828 121.300 -0.061 0.000 1.830 479 W HA 0.300 4.960 4.660 0.000 0.000 0.461 479 W C 0.801 177.381 176.519 0.101 0.000 0.613 479 W CA 0.138 57.371 57.345 -0.187 0.000 2.422 479 W CB 0.007 29.283 29.460 -0.308 0.000 1.059 479 W HN 0.609 nan 8.180 nan 0.000 0.479 480 K N 2.714 123.356 120.400 0.404 0.000 2.471 480 K HA 0.272 4.592 4.320 0.000 0.000 0.252 480 K C -0.436 176.350 176.600 0.309 0.000 0.938 480 K CA -0.539 55.944 56.287 0.328 0.000 0.796 480 K CB 0.866 33.455 32.500 0.148 0.000 1.161 480 K HN 0.144 nan 8.250 nan 0.000 0.425 481 N N 1.598 120.405 118.700 0.179 0.000 3.418 481 N HA 0.201 4.941 4.740 0.000 0.000 0.316 481 N C -0.171 175.305 175.510 -0.057 0.000 1.601 481 N CA -0.736 52.298 53.050 -0.026 0.000 0.805 481 N CB 0.007 38.309 38.487 -0.309 0.000 1.873 481 N HN 0.376 nan 8.380 nan 0.000 0.615 482 N N -1.073 117.517 118.700 -0.184 0.000 2.520 482 N HA -0.011 4.729 4.740 0.000 0.000 0.185 482 N C 0.371 175.609 175.510 -0.452 0.000 1.068 482 N CA 0.937 53.781 53.050 -0.344 0.000 0.911 482 N CB -0.249 37.931 38.487 -0.511 0.000 0.961 482 N HN 0.493 nan 8.380 nan 0.000 0.446 483 Y N 0.125 120.406 120.300 -0.032 0.000 2.500 483 Y HA 0.207 4.757 4.550 0.000 0.000 0.284 483 Y C 1.098 177.017 175.900 0.031 0.000 1.118 483 Y CA -0.104 57.994 58.100 -0.002 0.000 1.241 483 Y CB 0.480 38.935 38.460 -0.010 0.000 1.171 483 Y HN -0.031 nan 8.280 nan 0.000 0.540 484 R N -0.792 119.829 120.500 0.202 0.000 2.747 484 R HA 0.435 4.775 4.340 0.000 0.000 0.272 484 R C -2.000 174.393 176.300 0.154 0.000 1.032 484 R CA -1.007 55.189 56.100 0.161 0.000 0.896 484 R CB 0.984 31.394 30.300 0.184 0.000 1.253 484 R HN -0.144 nan 8.270 nan 0.000 0.461 485 N N -0.459 118.265 118.700 0.039 0.000 2.480 485 N HA 0.403 5.143 4.740 0.000 0.000 0.289 485 N C -0.766 174.606 175.510 -0.230 0.000 1.073 485 N CA -0.240 52.755 53.050 -0.093 0.000 0.885 485 N CB 2.263 40.596 38.487 -0.256 0.000 1.421 485 N HN 0.742 nan 8.380 nan 0.000 0.503 486 A N 2.247 125.018 122.820 -0.082 0.000 2.275 486 A HA 0.130 4.450 4.320 0.000 0.000 0.212 486 A C 0.008 177.585 177.584 -0.011 0.000 1.201 486 A CA 0.166 52.168 52.037 -0.058 0.000 0.843 486 A CB -0.515 18.466 19.000 -0.032 0.000 0.873 486 A HN 0.815 nan 8.150 nan 0.000 0.492 487 H N 0.425 119.559 119.070 0.108 0.000 2.677 487 H HA -0.148 4.408 4.556 0.000 0.000 0.321 487 H C 0.132 175.508 175.328 0.080 0.000 1.171 487 H CA 0.903 57.001 56.048 0.082 0.000 1.139 487 H CB -2.083 27.711 29.762 0.053 0.000 1.515 487 H HN 0.820 nan 8.280 nan 0.000 0.423 488 S N -1.697 114.121 115.700 0.196 0.000 2.615 488 S HA 0.929 5.399 4.470 0.000 0.000 0.269 488 S C -0.761 173.995 174.600 0.259 0.000 1.161 488 S CA -0.450 57.864 58.200 0.190 0.000 0.817 488 S CB 3.131 66.411 63.200 0.133 0.000 1.131 488 S HN 0.976 nan 8.310 nan 0.000 0.467 489 A N 0.535 123.473 122.820 0.196 0.000 2.574 489 A HA 0.838 5.158 4.320 0.000 0.000 0.297 489 A C -0.718 176.877 177.584 0.019 0.000 1.062 489 A CA -0.711 51.358 52.037 0.054 0.000 0.686 489 A CB 1.649 20.633 19.000 -0.027 0.000 1.285 489 A HN 0.886 nan 8.150 nan 0.000 0.403 490 T N 1.872 116.358 114.554 -0.115 0.000 2.863 490 T HA 0.736 5.086 4.350 0.000 0.000 0.285 490 T C -0.189 174.245 174.700 -0.444 0.000 1.009 490 T CA -0.132 61.766 62.100 -0.337 0.000 0.989 490 T CB 1.542 70.016 68.868 -0.657 0.000 1.004 490 T HN 1.066 nan 8.240 nan 0.000 0.455 491 T N 0.083 114.369 114.554 -0.447 0.000 2.829 491 T HA 0.625 4.975 4.350 0.000 0.000 0.280 491 T C -0.993 173.425 174.700 -0.470 0.000 0.999 491 T CA -0.867 61.036 62.100 -0.328 0.000 0.983 491 T CB 1.182 69.951 68.868 -0.165 0.000 0.968 491 T HN 0.540 nan 8.240 nan 0.000 0.446 492 W N 1.667 122.564 121.300 -0.672 0.000 2.529 492 W HA 0.589 5.249 4.660 -0.000 0.000 0.321 492 W C 0.079 176.268 176.519 -0.549 0.000 1.047 492 W CA -0.853 56.060 57.345 -0.719 0.000 1.216 492 W CB 2.239 30.749 29.460 -1.585 0.000 1.357 492 W HN 0.720 nan 8.180 nan 0.000 0.489 493 S N 1.876 117.539 115.700 -0.061 0.000 2.532 493 S HA 0.876 5.346 4.470 0.000 0.000 0.299 493 S C -0.158 174.477 174.600 0.058 0.000 1.105 493 S CA 0.029 58.224 58.200 -0.008 0.000 1.018 493 S CB 1.402 64.597 63.200 -0.008 0.000 1.021 493 S HN 0.775 nan 8.310 nan 0.000 0.483 494 G N 2.782 111.640 108.800 0.097 0.000 2.450 494 G HA2 0.517 4.477 3.960 0.000 0.000 0.273 494 G HA3 0.517 4.477 3.960 0.000 0.000 0.273 494 G C -2.114 172.875 174.900 0.149 0.000 1.221 494 G CA -0.572 44.607 45.100 0.131 0.000 0.900 494 G HN 0.923 nan 8.290 nan 0.000 0.483 495 Q N -1.306 118.589 119.800 0.159 0.000 2.377 495 Q HA 0.615 4.955 4.340 0.000 0.000 0.279 495 Q C -1.945 174.162 176.000 0.178 0.000 1.049 495 Q CA -1.059 54.842 55.803 0.164 0.000 0.825 495 Q CB 2.632 31.441 28.738 0.119 0.000 1.401 495 Q HN 0.797 nan 8.270 nan 0.000 0.404 496 Y N 1.508 121.842 120.300 0.056 0.000 2.308 496 Y HA 0.596 5.146 4.550 0.000 0.000 0.329 496 Y C -1.495 174.449 175.900 0.074 0.000 1.111 496 Y CA -0.561 57.554 58.100 0.024 0.000 1.179 496 Y CB 1.455 39.911 38.460 -0.007 0.000 1.201 496 Y HN 0.514 nan 8.280 nan 0.000 0.483 497 V N 6.945 126.497 119.914 -0.603 0.000 2.531 497 V HA 0.588 4.708 4.120 0.000 0.000 0.301 497 V C 0.487 176.103 176.094 -0.797 0.000 1.034 497 V CA -0.344 61.626 62.300 -0.550 0.000 0.865 497 V CB 1.138 32.853 31.823 -0.180 0.000 0.995 497 V HN 1.088 nan 8.190 nan 0.000 0.424 498 G N 2.288 110.659 108.800 -0.714 0.000 2.509 498 G HA2 0.778 4.738 3.960 0.000 0.000 0.269 498 G HA3 0.778 4.738 3.960 0.000 0.000 0.269 498 G C 0.285 175.142 174.900 -0.071 0.000 1.416 498 G CA 0.101 45.016 45.100 -0.309 0.000 1.052 498 G HN 1.664 nan 8.290 nan 0.000 0.542 499 G N -2.634 106.181 108.800 0.024 0.000 2.483 499 G HA2 0.372 4.332 3.960 0.000 0.000 0.521 499 G HA3 0.372 4.332 3.960 0.000 0.000 0.521 499 G C 0.964 175.889 174.900 0.043 0.000 1.278 499 G CA 0.523 45.639 45.100 0.028 0.000 0.965 499 G HN 1.686 nan 8.290 nan 0.000 0.504 500 A N -0.702 122.138 122.820 0.033 0.000 2.019 500 A HA 0.306 4.626 4.320 0.000 0.000 0.219 500 A C 1.433 179.042 177.584 0.042 0.000 1.164 500 A CA 2.607 54.663 52.037 0.032 0.000 0.644 500 A CB -0.125 18.889 19.000 0.025 0.000 0.805 500 A HN 1.165 nan 8.150 nan 0.000 0.449 501 E N -0.199 120.032 120.200 0.051 0.000 3.170 501 E HA 0.564 4.914 4.350 0.000 0.000 0.212 501 E C -0.109 176.554 176.600 0.105 0.000 1.143 501 E CA 0.035 56.478 56.400 0.073 0.000 1.139 501 E CB -0.016 29.723 29.700 0.064 0.000 1.346 501 E HN 0.453 nan 8.360 nan 0.000 0.432 502 A N 2.461 125.364 122.820 0.139 0.000 2.507 502 A HA 0.511 4.831 4.320 0.000 0.000 0.235 502 A C 0.181 178.005 177.584 0.400 0.000 1.070 502 A CA 0.176 52.358 52.037 0.241 0.000 0.768 502 A CB 0.371 19.578 19.000 0.344 0.000 1.011 502 A HN 0.544 nan 8.150 nan 0.000 0.502 503 R N 0.444 121.190 120.500 0.409 0.000 2.634 503 R HA 0.550 4.890 4.340 0.000 0.000 0.263 503 R C -2.039 174.394 176.300 0.221 0.000 1.060 503 R CA -0.591 55.756 56.100 0.413 0.000 0.898 503 R CB 1.197 31.643 30.300 0.244 0.000 1.253 503 R HN 0.669 nan 8.270 nan 0.000 0.461 504 I N 3.427 124.096 120.570 0.165 0.000 2.411 504 I HA 0.332 4.502 4.170 0.000 0.000 0.284 504 I C -0.797 175.502 176.117 0.303 0.000 1.012 504 I CA -0.953 60.404 61.300 0.096 0.000 1.119 504 I CB 1.786 39.673 38.000 -0.188 0.000 1.261 504 I HN 0.401 nan 8.210 nan 0.000 0.448 505 N N 5.009 123.852 118.700 0.239 0.000 2.422 505 N HA 0.445 5.185 4.740 0.000 0.000 0.266 505 N C -0.344 175.319 175.510 0.256 0.000 1.007 505 N CA -0.175 53.020 53.050 0.242 0.000 0.941 505 N CB 2.045 40.623 38.487 0.152 0.000 1.115 505 N HN 0.637 nan 8.380 nan 0.000 0.492 506 T N -0.966 113.784 114.554 0.326 0.000 2.901 506 T HA 0.503 4.853 4.350 0.000 0.000 0.293 506 T C -0.671 174.181 174.700 0.254 0.000 1.084 506 T CA -0.894 61.394 62.100 0.313 0.000 1.008 506 T CB 2.111 71.275 68.868 0.493 0.000 1.170 506 T HN 0.261 nan 8.240 nan 0.000 0.509 507 Q N 1.055 120.942 119.800 0.144 0.000 2.365 507 Q HA 0.513 4.853 4.340 0.000 0.000 0.269 507 Q C -1.069 174.924 176.000 -0.012 0.000 1.061 507 Q CA -0.933 54.869 55.803 -0.003 0.000 0.816 507 Q CB 2.567 31.271 28.738 -0.057 0.000 1.325 507 Q HN 0.856 nan 8.270 nan 0.000 0.446 508 W N 1.918 123.109 121.300 -0.181 0.000 2.975 508 W HA 0.745 5.405 4.660 0.000 0.000 0.342 508 W C -1.922 174.393 176.519 -0.340 0.000 1.168 508 W CA -1.099 55.988 57.345 -0.430 0.000 1.141 508 W CB 0.833 29.751 29.460 -0.902 0.000 1.445 508 W HN 0.410 nan 8.180 nan 0.000 0.560 509 L N 3.467 124.731 121.223 0.069 0.000 2.376 509 L HA 0.379 4.719 4.340 0.000 0.000 0.275 509 L C -0.927 175.966 176.870 0.039 0.000 0.987 509 L CA -0.983 53.896 54.840 0.065 0.000 0.828 509 L CB 1.830 43.866 42.059 -0.039 0.000 1.249 509 L HN 0.280 nan 8.230 nan 0.000 0.409 510 L N 3.309 124.613 121.223 0.136 0.000 2.294 510 L HA 0.559 4.899 4.340 0.000 0.000 0.283 510 L C -0.365 176.515 176.870 0.016 0.000 1.015 510 L CA 0.321 55.156 54.840 -0.009 0.000 0.831 510 L CB 1.522 43.523 42.059 -0.096 0.000 1.217 510 L HN 0.442 nan 8.230 nan 0.000 0.420 511 T N 3.368 117.926 114.554 0.006 0.000 2.794 511 T HA 0.577 4.927 4.350 0.000 0.000 0.280 511 T C -0.169 174.550 174.700 0.032 0.000 0.987 511 T CA -0.356 61.753 62.100 0.015 0.000 0.993 511 T CB 1.069 69.941 68.868 0.006 0.000 0.939 511 T HN 0.668 nan 8.240 nan 0.000 0.449 512 S N 1.536 117.254 115.700 0.029 0.000 2.509 512 S HA 0.644 5.114 4.470 0.000 0.000 0.297 512 S C 0.715 175.340 174.600 0.042 0.000 1.118 512 S CA -0.930 57.297 58.200 0.045 0.000 1.074 512 S CB 1.509 64.727 63.200 0.030 0.000 1.038 512 S HN 0.906 nan 8.310 nan 0.000 0.498 513 G N 1.968 110.804 108.800 0.061 0.000 2.365 513 G HA2 0.446 4.406 3.960 0.000 0.000 0.249 513 G HA3 0.446 4.406 3.960 0.000 0.000 0.249 513 G C 0.079 174.987 174.900 0.013 0.000 1.288 513 G CA -0.129 44.990 45.100 0.033 0.000 0.887 513 G HN 0.729 nan 8.290 nan 0.000 0.524 514 T N -1.264 113.291 114.554 0.002 0.000 2.865 514 T HA 0.729 5.079 4.350 0.000 0.000 0.294 514 T C 0.335 175.029 174.700 -0.010 0.000 1.119 514 T CA -0.265 61.833 62.100 -0.004 0.000 1.007 514 T CB 1.537 70.405 68.868 -0.000 0.000 1.225 514 T HN 0.807 nan 8.240 nan 0.000 0.515 515 T N -1.833 112.715 114.554 -0.011 0.000 2.849 515 T HA 0.591 4.941 4.350 0.000 0.000 0.284 515 T C 1.704 176.399 174.700 -0.008 0.000 1.004 515 T CA 0.133 62.226 62.100 -0.011 0.000 1.021 515 T CB 0.282 69.143 68.868 -0.011 0.000 1.013 515 T HN 1.031 nan 8.240 nan 0.000 0.527 516 E N 0.810 121.005 120.200 -0.008 0.000 2.058 516 E HA -0.054 4.296 4.350 0.000 0.000 0.194 516 E C 2.500 179.096 176.600 -0.006 0.000 0.997 516 E CA 1.895 58.291 56.400 -0.006 0.000 0.801 516 E CB -1.391 28.305 29.700 -0.006 0.000 0.746 516 E HN 1.003 nan 8.360 nan 0.000 0.450 517 A N 0.918 123.735 122.820 -0.006 0.000 2.024 517 A HA -0.168 4.152 4.320 0.000 0.000 0.220 517 A C 1.831 179.412 177.584 -0.005 0.000 1.164 517 A CA 1.658 53.691 52.037 -0.005 0.000 0.643 517 A CB -0.156 18.841 19.000 -0.005 0.000 0.806 517 A HN 0.432 nan 8.150 nan 0.000 0.451 518 N N -0.648 118.049 118.700 -0.005 0.000 2.251 518 N HA 0.294 5.034 4.740 0.000 0.000 0.217 518 N C 1.276 176.783 175.510 -0.004 0.000 1.124 518 N CA 0.701 53.748 53.050 -0.004 0.000 0.843 518 N CB 0.235 38.719 38.487 -0.004 0.000 1.024 518 N HN 0.419 nan 8.380 nan 0.000 0.501 519 A N 1.438 124.255 122.820 -0.005 0.000 2.024 519 A HA -0.232 4.088 4.320 0.000 0.000 0.220 519 A C 2.167 179.748 177.584 -0.006 0.000 1.164 519 A CA 1.542 53.576 52.037 -0.005 0.000 0.643 519 A CB -0.315 18.681 19.000 -0.005 0.000 0.806 519 A HN 0.465 nan 8.150 nan 0.000 0.451 520 K N 0.067 120.463 120.400 -0.006 0.000 2.211 520 K HA -0.076 4.244 4.320 0.000 0.000 0.203 520 K C 1.209 177.805 176.600 -0.007 0.000 1.050 520 K CA 1.626 57.909 56.287 -0.008 0.000 0.945 520 K CB -0.139 32.356 32.500 -0.008 0.000 0.732 520 K HN 0.358 nan 8.250 nan 0.000 0.451 521 K N 1.175 121.572 120.400 -0.005 0.000 2.437 521 K HA 0.063 4.383 4.320 0.000 0.000 0.198 521 K C 1.520 178.120 176.600 -0.001 0.000 1.024 521 K CA 0.503 56.788 56.287 -0.003 0.000 1.148 521 K CB 0.640 33.139 32.500 -0.003 0.000 0.860 521 K HN 0.324 nan 8.250 nan 0.000 0.515 522 S N 0.016 115.716 115.700 -0.001 0.000 2.406 522 S HA -0.047 4.423 4.470 0.000 0.000 0.228 522 S C 0.924 175.527 174.600 0.006 0.000 1.020 522 S CA 0.448 58.650 58.200 0.003 0.000 0.965 522 S CB -0.011 63.190 63.200 0.002 0.000 0.798 522 S HN 0.009 nan 8.310 nan 0.000 0.488 523 T N 2.278 116.834 114.554 0.003 0.000 2.840 523 T HA 0.612 4.962 4.350 0.000 0.000 0.287 523 T C -0.716 173.991 174.700 0.013 0.000 0.991 523 T CA -0.597 61.507 62.100 0.008 0.000 0.964 523 T CB 1.529 70.394 68.868 -0.005 0.000 0.954 523 T HN 0.191 nan 8.240 nan 0.000 0.438 524 L N 2.792 124.047 121.223 0.054 0.000 2.360 524 L HA 0.818 5.158 4.340 0.000 0.000 0.271 524 L C -0.186 176.711 176.870 0.046 0.000 1.057 524 L CA -1.011 53.875 54.840 0.077 0.000 0.803 524 L CB 1.632 43.805 42.059 0.190 0.000 1.207 524 L HN 0.338 nan 8.230 nan 0.000 0.445 525 V N 1.282 121.092 119.914 -0.174 0.000 2.735 525 V HA 0.982 5.102 4.120 0.000 0.000 0.310 525 V C -0.221 175.280 176.094 -0.988 0.000 1.061 525 V CA 0.180 62.196 62.300 -0.472 0.000 0.913 525 V CB 1.778 33.427 31.823 -0.289 0.000 1.005 525 V HN 0.871 nan 8.190 nan 0.000 0.428 526 G N 3.945 111.707 108.800 -1.730 0.000 2.634 526 G HA2 0.682 4.642 3.960 0.000 0.000 0.309 526 G HA3 0.682 4.642 3.960 0.000 0.000 0.309 526 G C -1.602 172.462 174.900 -1.394 0.000 1.299 526 G CA -0.127 43.923 45.100 -1.750 0.000 0.798 526 G HN 1.578 nan 8.290 nan 0.000 0.490 527 H N -1.470 117.148 119.070 -0.752 0.000 2.974 527 H HA 0.775 5.331 4.556 0.000 0.000 0.366 527 H C -2.044 173.400 175.328 0.193 0.000 1.155 527 H CA -0.957 54.955 56.048 -0.228 0.000 1.186 527 H CB 2.468 32.149 29.762 -0.135 0.000 1.799 527 H HN 0.306 nan 8.280 nan 0.000 0.541 528 D N 1.747 122.416 120.400 0.447 0.000 2.646 528 D HA 0.385 5.025 4.640 0.000 0.000 0.245 528 D C -0.666 175.754 176.300 0.200 0.000 1.099 528 D CA -0.485 53.702 54.000 0.311 0.000 0.849 528 D CB 2.409 43.443 40.800 0.389 0.000 1.448 528 D HN 0.639 nan 8.370 nan 0.000 0.489 529 T N 1.916 116.493 114.554 0.037 0.000 2.786 529 T HA 0.477 4.827 4.350 0.000 0.000 0.283 529 T C -0.456 174.245 174.700 0.001 0.000 0.992 529 T CA -0.451 61.723 62.100 0.124 0.000 0.954 529 T CB 0.254 69.215 68.868 0.154 0.000 0.934 529 T HN 0.050 nan 8.240 nan 0.000 0.440 530 F N 2.460 122.578 119.950 0.279 0.000 2.421 530 F HA 0.629 5.156 4.527 0.000 0.000 0.337 530 F C 1.177 177.282 175.800 0.509 0.000 1.105 530 F CA -0.709 57.510 58.000 0.365 0.000 1.049 530 F CB 1.723 40.908 39.000 0.308 0.000 1.139 530 F HN 0.525 nan 8.300 nan 0.000 0.479 531 T N -1.306 113.681 114.554 0.721 0.000 2.887 531 T HA 0.393 4.743 4.350 0.000 0.000 0.292 531 T C 0.405 175.376 174.700 0.452 0.000 1.087 531 T CA -1.052 61.411 62.100 0.605 0.000 1.009 531 T CB 2.009 71.086 68.868 0.348 0.000 1.203 531 T HN 0.414 nan 8.240 nan 0.000 0.518 532 K N 0.405 120.866 120.400 0.103 0.000 2.486 532 K HA 0.167 4.487 4.320 0.000 0.000 0.194 532 K C 1.038 177.727 176.600 0.148 0.000 1.033 532 K CA 0.370 56.553 56.287 -0.173 0.000 1.004 532 K CB -0.238 32.054 32.500 -0.347 0.000 0.798 532 K HN 0.642 nan 8.250 nan 0.000 0.495 533 V N -1.643 118.409 119.914 0.229 0.000 2.713 533 V HA 0.546 4.666 4.120 0.000 0.000 0.307 533 V C -0.294 175.819 176.094 0.033 0.000 1.052 533 V CA -0.862 61.520 62.300 0.137 0.000 0.967 533 V CB 1.224 33.083 31.823 0.061 0.000 1.019 533 V HN 0.334 nan 8.190 nan 0.000 0.459 534 K N 0.000 120.232 120.400 -0.280 0.000 2.780 534 K HA 0.000 4.320 4.320 0.000 0.000 0.191 534 K CA 0.000 55.985 56.287 -0.504 0.000 0.838 534 K CB 0.000 32.339 32.500 -0.268 0.000 1.064 534 K HN 0.000 nan 8.250 nan 0.000 0.543