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 1eab_1_A DATA FIRST_RESID 395 DATA SEQUENCE IPPIPPVDFA KYGEIEEVPM TRLMQIGATN LHRSWLNVPH VTQFESADIT DATA SEQUENCE ELEAFRVAQK AVAKKAGVKL TVLPLLLKAC AYLLKELPDF NSSLAPSGQA DATA SEQUENCE LIRKKYVHIG FAVDTPDGLL VPVIRNVDQK SLLQLAAEAA ELAEKARSKK DATA SEQUENCE LGADAMQGAC FTISSLGHIG GTAFTPIVNA PEVAILGVSK ASMQPVWDGK DATA SEQUENCE AFQPRLMLPL SLSYDHRVIN GAAAARFTKR LGDLLADIRA ILL 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 395 I HA 0.000 nan 4.170 nan 0.000 0.288 395 I C 0.000 176.147 176.117 0.050 0.000 1.063 395 I CA 0.000 61.329 61.300 0.048 0.000 1.566 395 I CB 0.000 38.044 38.000 0.074 0.000 1.214 396 P HA 0.383 nan 4.420 nan 0.000 0.268 396 P C -2.380 174.950 177.300 0.050 0.000 1.205 396 P CA -0.335 62.790 63.100 0.042 0.000 0.771 396 P CB -0.015 31.708 31.700 0.037 0.000 0.858 397 P HA 0.250 nan 4.420 nan 0.000 0.278 397 P C -0.541 176.782 177.300 0.037 0.000 1.258 397 P CA -0.420 62.707 63.100 0.045 0.000 0.811 397 P CB 0.917 32.639 31.700 0.037 0.000 1.063 398 I N 2.083 122.675 120.570 0.038 0.000 2.496 398 I HA 0.146 4.317 4.170 0.001 0.000 0.285 398 I C -1.746 174.384 176.117 0.022 0.000 1.080 398 I CA -1.927 59.391 61.300 0.031 0.000 1.404 398 I CB -0.498 37.524 38.000 0.036 0.000 1.403 398 I HN 0.238 nan 8.210 nan 0.000 0.539 399 P HA 0.117 nan 4.420 nan 0.000 0.265 399 P C -2.256 175.029 177.300 -0.025 0.000 1.193 399 P CA -0.509 62.588 63.100 -0.005 0.000 0.765 399 P CB -0.209 31.487 31.700 -0.006 0.000 0.823 400 P HA 0.173 nan 4.420 nan 0.000 0.278 400 P C -1.087 176.102 177.300 -0.186 0.000 1.238 400 P CA -0.052 62.989 63.100 -0.099 0.000 0.794 400 P CB 0.873 32.531 31.700 -0.070 0.000 0.955 401 V N 1.562 121.236 119.914 -0.400 0.000 2.769 401 V HA 0.224 4.344 4.120 0.001 0.000 0.312 401 V C 0.101 175.839 176.094 -0.593 0.000 1.061 401 V CA -0.580 61.424 62.300 -0.494 0.000 0.931 401 V CB 1.999 33.438 31.823 -0.640 0.000 1.010 401 V HN 0.532 nan 8.190 nan 0.000 0.433 402 D N 2.109 122.323 120.400 -0.309 0.000 2.422 402 D HA 0.237 4.878 4.640 0.001 0.000 0.227 402 D C 0.500 176.710 176.300 -0.150 0.000 1.190 402 D CA -0.098 53.775 54.000 -0.212 0.000 0.905 402 D CB 0.590 41.312 40.800 -0.130 0.000 1.034 402 D HN 0.376 nan 8.370 nan 0.000 0.507 403 F N 1.969 121.980 119.950 0.101 0.000 2.365 403 F HA -0.013 4.515 4.527 0.001 0.000 0.300 403 F C 2.472 178.353 175.800 0.134 0.000 1.090 403 F CA 0.417 58.525 58.000 0.180 0.000 1.408 403 F CB -0.498 38.571 39.000 0.114 0.000 1.060 403 F HN 0.474 nan 8.300 nan 0.000 0.534 404 A N -0.163 122.767 122.820 0.183 0.000 2.209 404 A HA -0.112 4.209 4.320 0.001 0.000 0.212 404 A C 2.132 179.692 177.584 -0.039 0.000 1.158 404 A CA 0.767 52.853 52.037 0.081 0.000 0.742 404 A CB -0.633 18.391 19.000 0.041 0.000 0.790 404 A HN 0.318 nan 8.150 nan 0.000 0.472 405 K N -1.334 118.944 120.400 -0.204 0.000 2.283 405 K HA -0.103 4.217 4.320 0.001 0.000 0.202 405 K C 0.594 176.857 176.600 -0.561 0.000 1.048 405 K CA 1.269 57.284 56.287 -0.454 0.000 0.948 405 K CB -0.185 31.859 32.500 -0.760 0.000 0.742 405 K HN 0.718 nan 8.250 nan 0.000 0.458 406 Y N -0.325 120.010 120.300 0.059 0.000 2.449 406 Y HA 0.248 4.799 4.550 0.001 0.000 0.254 406 Y C 1.074 176.998 175.900 0.041 0.000 1.140 406 Y CA -0.077 58.054 58.100 0.052 0.000 1.272 406 Y CB 1.225 39.729 38.460 0.073 0.000 1.114 406 Y HN 0.072 nan 8.280 nan 0.000 0.525 407 G N -0.711 108.162 108.800 0.123 0.000 2.345 407 G HA2 0.000 3.961 3.960 0.001 0.000 0.285 407 G HA3 0.000 3.961 3.960 0.001 0.000 0.285 407 G C -1.632 173.310 174.900 0.070 0.000 1.297 407 G CA -1.101 44.048 45.100 0.083 0.000 0.875 407 G HN -0.201 nan 8.290 nan 0.000 0.506 408 E N 0.063 120.293 120.200 0.049 0.000 2.360 408 E HA 0.489 4.840 4.350 0.001 0.000 0.269 408 E C 0.022 176.648 176.600 0.043 0.000 1.022 408 E CA 0.061 56.484 56.400 0.038 0.000 0.887 408 E CB 1.038 30.753 29.700 0.024 0.000 0.990 408 E HN 0.647 nan 8.360 nan 0.000 0.426 409 I N -0.656 119.941 120.570 0.045 0.000 3.074 409 I HA 0.597 4.768 4.170 0.001 0.000 0.310 409 I C -0.696 175.438 176.117 0.030 0.000 1.153 409 I CA -0.887 60.438 61.300 0.043 0.000 0.993 409 I CB 2.423 40.475 38.000 0.086 0.000 1.237 409 I HN 0.321 nan 8.210 nan 0.000 0.443 410 E N 2.105 122.316 120.200 0.019 0.000 2.321 410 E HA 0.389 4.740 4.350 0.001 0.000 0.278 410 E C -1.650 174.957 176.600 0.012 0.000 0.902 410 E CA -0.575 55.833 56.400 0.013 0.000 0.758 410 E CB 2.293 31.995 29.700 0.003 0.000 1.213 410 E HN 0.742 nan 8.360 nan 0.000 0.426 411 E N 2.128 122.338 120.200 0.017 0.000 2.174 411 E HA 0.358 4.709 4.350 0.001 0.000 0.282 411 E C -0.712 175.892 176.600 0.007 0.000 0.992 411 E CA -0.673 55.737 56.400 0.016 0.000 0.803 411 E CB 1.914 31.629 29.700 0.025 0.000 1.090 411 E HN 0.365 nan 8.360 nan 0.000 0.396 412 V N 1.183 121.098 119.914 0.001 0.000 2.769 412 V HA 0.772 4.893 4.120 0.001 0.000 0.312 412 V C -2.524 173.570 176.094 -0.000 0.000 1.061 412 V CA -1.952 60.347 62.300 -0.002 0.000 0.931 412 V CB 1.291 33.109 31.823 -0.008 0.000 1.010 412 V HN 0.514 nan 8.190 nan 0.000 0.433 413 P HA 0.665 nan 4.420 nan 0.000 0.287 413 P C -0.736 176.563 177.300 -0.001 0.000 1.279 413 P CA -0.836 62.265 63.100 0.002 0.000 0.867 413 P CB 1.019 32.722 31.700 0.005 0.000 1.127 414 M N 0.745 120.346 119.600 0.000 0.000 2.274 414 M HA 0.248 4.729 4.480 0.001 0.000 0.344 414 M C 0.684 176.984 176.300 0.000 0.000 1.161 414 M CA -0.382 54.917 55.300 -0.002 0.000 1.126 414 M CB 1.182 33.781 32.600 -0.002 0.000 1.522 414 M HN 0.489 nan 8.290 nan 0.000 0.461 415 T N -0.406 114.147 114.554 -0.001 0.000 2.860 415 T HA 0.298 4.649 4.350 0.001 0.000 0.299 415 T C 1.355 176.056 174.700 0.002 0.000 1.045 415 T CA -0.123 61.977 62.100 0.000 0.000 1.071 415 T CB 0.920 69.787 68.868 -0.001 0.000 0.985 415 T HN 0.840 nan 8.240 nan 0.000 0.537 416 R N 0.763 121.265 120.500 0.003 0.000 2.127 416 R HA 0.047 4.388 4.340 0.001 0.000 0.238 416 R C 2.438 178.741 176.300 0.005 0.000 1.134 416 R CA 1.778 57.882 56.100 0.005 0.000 0.975 416 R CB -1.720 28.584 30.300 0.005 0.000 0.865 416 R HN 0.824 nan 8.270 nan 0.000 0.447 417 L N -0.582 120.643 121.223 0.003 0.000 2.046 417 L HA -0.161 4.180 4.340 0.001 0.000 0.208 417 L C 2.850 179.722 176.870 0.003 0.000 1.077 417 L CA 2.036 56.877 54.840 0.002 0.000 0.747 417 L CB -0.218 41.840 42.059 -0.001 0.000 0.896 417 L HN 0.459 nan 8.230 nan 0.000 0.432 418 M N -1.114 118.487 119.600 0.001 0.000 2.159 418 M HA -0.268 4.213 4.480 0.001 0.000 0.263 418 M C 2.190 178.492 176.300 0.004 0.000 1.063 418 M CA 1.770 57.069 55.300 -0.001 0.000 1.110 418 M CB -0.075 32.522 32.600 -0.005 0.000 1.374 418 M HN 0.324 nan 8.290 nan 0.000 0.411 419 Q N -0.217 119.587 119.800 0.007 0.000 2.123 419 Q HA -0.117 4.224 4.340 0.001 0.000 0.199 419 Q C 1.941 177.952 176.000 0.019 0.000 0.966 419 Q CA 0.924 56.735 55.803 0.013 0.000 0.845 419 Q CB 0.081 28.827 28.738 0.014 0.000 0.907 419 Q HN 0.459 nan 8.270 nan 0.000 0.439 420 I N 0.492 121.072 120.570 0.017 0.000 2.163 420 I HA -0.146 4.025 4.170 0.001 0.000 0.240 420 I C 2.379 178.511 176.117 0.025 0.000 1.081 420 I CA 1.617 62.929 61.300 0.020 0.000 1.353 420 I CB -1.724 36.285 38.000 0.015 0.000 1.054 420 I HN 0.244 nan 8.210 nan 0.000 0.407 421 G N 0.919 109.730 108.800 0.018 0.000 2.476 421 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 421 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 421 G C 1.864 176.779 174.900 0.026 0.000 1.164 421 G CA 1.341 46.452 45.100 0.019 0.000 0.768 421 G HN 0.502 nan 8.290 nan 0.000 0.560 422 A N -0.037 122.795 122.820 0.020 0.000 1.902 422 A HA -0.019 4.302 4.320 0.001 0.000 0.217 422 A C 2.536 180.159 177.584 0.065 0.000 1.181 422 A CA 2.499 54.550 52.037 0.023 0.000 0.623 422 A CB -0.935 18.073 19.000 0.012 0.000 0.818 422 A HN 0.313 nan 8.150 nan 0.000 0.443 423 T N 0.581 115.176 114.554 0.068 0.000 2.821 423 T HA -0.105 4.246 4.350 0.001 0.000 0.267 423 T C 1.797 176.553 174.700 0.092 0.000 1.046 423 T CA 1.388 63.540 62.100 0.086 0.000 1.139 423 T CB -0.355 68.547 68.868 0.056 0.000 0.871 423 T HN 0.491 nan 8.240 nan 0.000 0.454 424 N N 1.246 119.991 118.700 0.075 0.000 2.171 424 N HA 0.070 4.810 4.740 0.001 0.000 0.184 424 N C 1.859 177.436 175.510 0.111 0.000 1.021 424 N CA 0.749 53.847 53.050 0.079 0.000 0.854 424 N CB -0.446 38.078 38.487 0.061 0.000 0.994 424 N HN 0.338 nan 8.380 nan 0.000 0.426 425 L N 0.074 121.362 121.223 0.109 0.000 2.093 425 L HA -0.153 4.187 4.340 0.001 0.000 0.208 425 L C 2.401 179.405 176.870 0.223 0.000 1.085 425 L CA 1.085 56.002 54.840 0.128 0.000 0.755 425 L CB -0.482 41.608 42.059 0.052 0.000 0.904 425 L HN 0.209 nan 8.230 nan 0.000 0.435 426 H N 0.190 119.309 119.070 0.081 0.000 2.389 426 H HA -0.087 4.470 4.556 0.001 0.000 0.299 426 H C 2.356 177.788 175.328 0.173 0.000 1.081 426 H CA 1.374 57.496 56.048 0.124 0.000 1.345 426 H CB 0.093 29.895 29.762 0.068 0.000 1.393 426 H HN 0.079 nan 8.280 nan 0.000 0.520 427 R N -0.153 120.447 120.500 0.167 0.000 2.073 427 R HA -0.095 4.246 4.340 0.001 0.000 0.234 427 R C 2.350 178.728 176.300 0.130 0.000 1.134 427 R CA 1.404 57.553 56.100 0.082 0.000 0.952 427 R CB -0.083 30.253 30.300 0.058 0.000 0.850 427 R HN 0.248 nan 8.270 nan 0.000 0.433 428 S N 0.283 116.090 115.700 0.179 0.000 2.370 428 S HA -0.188 4.283 4.470 0.001 0.000 0.226 428 S C 1.341 176.133 174.600 0.319 0.000 1.033 428 S CA 1.266 59.595 58.200 0.214 0.000 1.011 428 S CB -0.469 62.879 63.200 0.246 0.000 0.852 428 S HN 0.544 nan 8.310 nan 0.000 0.457 429 W N 1.852 123.248 121.300 0.160 0.000 2.338 429 W HA -0.125 4.536 4.660 0.001 0.000 0.304 429 W C 1.400 178.005 176.519 0.142 0.000 1.212 429 W CA 1.121 58.554 57.345 0.146 0.000 1.264 429 W CB -0.290 29.243 29.460 0.121 0.000 1.142 429 W HN 0.286 nan 8.180 nan 0.000 0.512 430 L N 0.268 121.573 121.223 0.135 0.000 2.341 430 L HA -0.106 4.235 4.340 0.001 0.000 0.214 430 L C 1.648 178.489 176.870 -0.048 0.000 1.115 430 L CA 0.931 55.763 54.840 -0.014 0.000 0.820 430 L CB -0.687 41.388 42.059 0.027 0.000 0.944 430 L HN -0.065 nan 8.230 nan 0.000 0.452 431 N N -1.274 117.421 118.700 -0.008 0.000 2.409 431 N HA 0.011 4.752 4.740 0.001 0.000 0.174 431 N C -0.003 175.469 175.510 -0.062 0.000 1.037 431 N CA 0.248 53.280 53.050 -0.030 0.000 0.898 431 N CB 0.661 39.144 38.487 -0.007 0.000 1.010 431 N HN -0.081 nan 8.380 nan 0.000 0.445 432 V N 3.409 123.283 119.914 -0.068 0.000 2.333 432 V HA 0.291 4.412 4.120 0.001 0.000 0.274 432 V C -2.271 173.707 176.094 -0.194 0.000 1.028 432 V CA -1.765 60.434 62.300 -0.168 0.000 0.851 432 V CB 1.222 32.896 31.823 -0.248 0.000 1.000 432 V HN 0.056 nan 8.190 nan 0.000 0.456 433 P HA 0.162 nan 4.420 nan 0.000 0.269 433 P C -0.569 176.630 177.300 -0.169 0.000 1.263 433 P CA -0.070 62.942 63.100 -0.147 0.000 0.813 433 P CB 0.020 31.653 31.700 -0.112 0.000 0.868 434 H N 1.212 120.147 119.070 -0.224 0.000 2.646 434 H HA 0.363 4.920 4.556 0.001 0.000 0.325 434 H C 0.448 175.590 175.328 -0.310 0.000 1.075 434 H CA -0.210 55.691 56.048 -0.246 0.000 1.421 434 H CB 0.767 30.421 29.762 -0.180 0.000 1.461 434 H HN 0.109 nan 8.280 nan 0.000 0.525 435 V N 2.956 122.578 119.914 -0.486 0.000 2.960 435 V HA 0.444 4.565 4.120 0.001 0.000 0.315 435 V C 0.027 175.770 176.094 -0.585 0.000 1.087 435 V CA -0.777 61.182 62.300 -0.567 0.000 0.982 435 V CB 2.473 33.789 31.823 -0.844 0.000 1.039 435 V HN 0.813 nan 8.190 nan 0.000 0.437 436 T N 2.685 117.010 114.554 -0.382 0.000 2.824 436 T HA 0.515 4.866 4.350 0.001 0.000 0.282 436 T C -0.902 173.517 174.700 -0.468 0.000 0.993 436 T CA -0.419 61.415 62.100 -0.445 0.000 0.967 436 T CB 1.555 70.099 68.868 -0.540 0.000 0.960 436 T HN 0.632 nan 8.240 nan 0.000 0.441 437 Q N 2.567 122.173 119.800 -0.324 0.000 2.322 437 Q HA 0.603 4.944 4.340 0.001 0.000 0.265 437 Q C -1.815 174.008 176.000 -0.296 0.000 0.985 437 Q CA -0.529 55.178 55.803 -0.159 0.000 0.849 437 Q CB 0.448 29.248 28.738 0.104 0.000 1.274 437 Q HN 0.517 nan 8.270 nan 0.000 0.449 438 F N 2.119 122.113 119.950 0.074 0.000 2.425 438 F HA 0.690 5.218 4.527 0.001 0.000 0.331 438 F C 0.320 176.159 175.800 0.065 0.000 1.085 438 F CA -0.656 57.380 58.000 0.058 0.000 1.028 438 F CB 1.842 40.870 39.000 0.046 0.000 1.177 438 F HN 0.566 nan 8.300 nan 0.000 0.487 439 E N 0.190 120.530 120.200 0.233 0.000 2.412 439 E HA 0.585 4.935 4.350 0.001 0.000 0.279 439 E C -1.727 174.955 176.600 0.137 0.000 0.984 439 E CA -0.638 55.856 56.400 0.156 0.000 0.788 439 E CB 2.081 31.850 29.700 0.115 0.000 1.277 439 E HN 0.395 nan 8.360 nan 0.000 0.455 440 S N 0.698 116.460 115.700 0.104 0.000 2.502 440 S HA 0.881 5.352 4.470 0.001 0.000 0.304 440 S C -1.083 173.559 174.600 0.071 0.000 1.097 440 S CA -0.322 57.932 58.200 0.090 0.000 1.045 440 S CB 1.475 64.723 63.200 0.080 0.000 1.019 440 S HN 0.634 nan 8.310 nan 0.000 0.481 441 A N 1.853 124.711 122.820 0.064 0.000 2.325 441 A HA 0.626 4.947 4.320 0.001 0.000 0.333 441 A C -0.660 176.950 177.584 0.044 0.000 1.155 441 A CA -0.651 51.413 52.037 0.046 0.000 0.814 441 A CB 0.651 19.673 19.000 0.037 0.000 1.206 441 A HN 0.669 nan 8.150 nan 0.000 0.482 442 D N 2.037 122.457 120.400 0.034 0.000 2.365 442 D HA 0.293 4.934 4.640 0.001 0.000 0.237 442 D C 0.514 176.829 176.300 0.026 0.000 1.190 442 D CA -0.149 53.871 54.000 0.033 0.000 0.867 442 D CB 0.389 41.206 40.800 0.029 0.000 1.050 442 D HN 0.454 nan 8.370 nan 0.000 0.491 443 I N 0.603 121.193 120.570 0.033 0.000 3.914 443 I HA 0.142 4.313 4.170 0.001 0.000 0.333 443 I C 1.258 177.396 176.117 0.035 0.000 1.449 443 I CA -0.519 60.800 61.300 0.032 0.000 1.135 443 I CB 0.254 38.279 38.000 0.041 0.000 1.073 443 I HN -0.013 nan 8.210 nan 0.000 0.401 444 T N 1.051 115.624 114.554 0.031 0.000 2.624 444 T HA -0.167 4.184 4.350 0.001 0.000 0.268 444 T C 1.710 176.431 174.700 0.035 0.000 1.041 444 T CA 2.052 64.171 62.100 0.032 0.000 1.159 444 T CB -0.183 68.701 68.868 0.027 0.000 0.863 444 T HN 0.438 nan 8.240 nan 0.000 0.434 445 E N 0.867 121.084 120.200 0.028 0.000 2.106 445 E HA 0.059 4.410 4.350 0.001 0.000 0.192 445 E C 2.297 178.935 176.600 0.063 0.000 0.984 445 E CA 0.330 56.750 56.400 0.034 0.000 0.806 445 E CB -0.558 29.147 29.700 0.008 0.000 0.750 445 E HN 0.379 nan 8.360 nan 0.000 0.458 446 L N 0.981 122.235 121.223 0.053 0.000 2.083 446 L HA -0.225 4.116 4.340 0.001 0.000 0.209 446 L C 2.431 179.388 176.870 0.144 0.000 1.083 446 L CA 1.549 56.444 54.840 0.091 0.000 0.752 446 L CB -0.110 41.982 42.059 0.056 0.000 0.899 446 L HN 0.091 nan 8.230 nan 0.000 0.433 447 E N 0.193 120.448 120.200 0.091 0.000 2.047 447 E HA -0.180 4.170 4.350 0.001 0.000 0.191 447 E C 2.030 178.672 176.600 0.069 0.000 0.987 447 E CA 1.641 58.084 56.400 0.072 0.000 0.799 447 E CB -0.162 29.568 29.700 0.050 0.000 0.752 447 E HN 0.431 nan 8.360 nan 0.000 0.449 448 A N -0.022 122.842 122.820 0.073 0.000 1.978 448 A HA -0.148 4.173 4.320 0.001 0.000 0.220 448 A C 2.187 179.835 177.584 0.107 0.000 1.170 448 A CA 1.480 53.557 52.037 0.066 0.000 0.636 448 A CB -0.973 18.064 19.000 0.062 0.000 0.810 448 A HN 0.474 nan 8.150 nan 0.000 0.448 449 F N 0.541 120.486 119.950 -0.009 0.000 2.075 449 F HA -0.153 4.375 4.527 0.001 0.000 0.297 449 F C 2.307 178.101 175.800 -0.010 0.000 1.113 449 F CA 2.007 60.000 58.000 -0.011 0.000 1.218 449 F CB -0.462 38.529 39.000 -0.015 0.000 0.984 449 F HN 0.188 nan 8.300 nan 0.000 0.472 450 R N 0.148 120.621 120.500 -0.046 0.000 2.113 450 R HA -0.192 4.148 4.340 0.001 0.000 0.244 450 R C 2.213 178.396 176.300 -0.195 0.000 1.142 450 R CA 2.252 58.249 56.100 -0.171 0.000 0.953 450 R CB -0.885 29.408 30.300 -0.011 0.000 0.860 450 R HN 0.342 nan 8.270 nan 0.000 0.438 451 V N 0.641 120.493 119.914 -0.103 0.000 2.295 451 V HA -0.228 3.893 4.120 0.001 0.000 0.246 451 V C 2.433 178.464 176.094 -0.106 0.000 1.049 451 V CA 1.935 64.188 62.300 -0.080 0.000 1.024 451 V CB -0.555 31.249 31.823 -0.032 0.000 0.648 451 V HN 0.567 nan 8.190 nan 0.000 0.447 452 A N -1.001 121.749 122.820 -0.117 0.000 1.933 452 A HA -0.197 4.124 4.320 0.001 0.000 0.218 452 A C 1.931 179.409 177.584 -0.175 0.000 1.175 452 A CA 1.223 53.193 52.037 -0.111 0.000 0.628 452 A CB -0.337 18.622 19.000 -0.068 0.000 0.814 452 A HN 0.539 nan 8.150 nan 0.000 0.444 453 Q N -0.494 119.113 119.800 -0.322 0.000 2.431 453 Q HA 0.043 4.384 4.340 0.001 0.000 0.210 453 Q C 1.917 177.798 176.000 -0.198 0.000 0.958 453 Q CA 0.969 56.586 55.803 -0.312 0.000 0.957 453 Q CB -0.763 27.655 28.738 -0.534 0.000 1.007 453 Q HN 0.800 nan 8.270 nan 0.000 0.511 454 K N 0.846 121.156 120.400 -0.149 0.000 2.063 454 K HA -0.053 4.268 4.320 0.001 0.000 0.208 454 K C 2.072 178.628 176.600 -0.074 0.000 1.048 454 K CA 1.523 57.751 56.287 -0.099 0.000 0.928 454 K CB -0.842 31.614 32.500 -0.073 0.000 0.713 454 K HN 0.342 nan 8.250 nan 0.000 0.442 455 A N 0.612 123.392 122.820 -0.067 0.000 1.873 455 A HA 0.041 4.361 4.320 0.001 0.000 0.215 455 A C 2.602 180.158 177.584 -0.046 0.000 1.186 455 A CA 1.745 53.753 52.037 -0.048 0.000 0.616 455 A CB -0.527 18.449 19.000 -0.040 0.000 0.823 455 A HN 0.320 nan 8.150 nan 0.000 0.442 456 V N 0.116 119.996 119.914 -0.057 0.000 2.255 456 V HA -0.301 3.820 4.120 0.001 0.000 0.247 456 V C 3.073 179.140 176.094 -0.046 0.000 1.051 456 V CA 2.144 64.416 62.300 -0.048 0.000 1.018 456 V CB -1.448 30.340 31.823 -0.058 0.000 0.641 456 V HN 0.624 nan 8.190 nan 0.000 0.445 457 A N 0.285 123.068 122.820 -0.063 0.000 1.865 457 A HA -0.260 4.061 4.320 0.001 0.000 0.217 457 A C 2.487 180.048 177.584 -0.038 0.000 1.191 457 A CA 3.071 55.077 52.037 -0.053 0.000 0.623 457 A CB -0.881 18.078 19.000 -0.068 0.000 0.826 457 A HN 0.551 nan 8.150 nan 0.000 0.444 458 K N -0.902 119.475 120.400 -0.038 0.000 2.097 458 K HA -0.090 4.231 4.320 0.001 0.000 0.206 458 K C 2.332 178.920 176.600 -0.021 0.000 1.049 458 K CA 2.531 58.801 56.287 -0.027 0.000 0.933 458 K CB -1.503 30.981 32.500 -0.027 0.000 0.717 458 K HN 0.801 nan 8.250 nan 0.000 0.442 459 K N 0.268 120.655 120.400 -0.022 0.000 2.148 459 K HA 0.391 4.712 4.320 0.001 0.000 0.204 459 K C 2.436 179.028 176.600 -0.013 0.000 1.050 459 K CA 1.454 57.731 56.287 -0.016 0.000 0.942 459 K CB -0.809 31.682 32.500 -0.015 0.000 0.724 459 K HN 0.788 nan 8.250 nan 0.000 0.446 460 A N -0.523 122.288 122.820 -0.015 0.000 2.238 460 A HA 0.448 4.769 4.320 0.001 0.000 0.208 460 A C 2.121 179.699 177.584 -0.009 0.000 1.177 460 A CA 1.066 53.097 52.037 -0.010 0.000 0.804 460 A CB -0.778 18.215 19.000 -0.011 0.000 0.823 460 A HN 1.535 nan 8.150 nan 0.000 0.482 461 G N -1.048 107.745 108.800 -0.011 0.000 2.189 461 G HA2 -0.229 3.732 3.960 0.001 0.000 0.267 461 G HA3 -0.229 3.732 3.960 0.001 0.000 0.267 461 G C 0.525 175.419 174.900 -0.011 0.000 0.975 461 G CA 0.995 46.089 45.100 -0.009 0.000 0.644 461 G HN 1.734 nan 8.290 nan 0.000 0.537 462 V N -3.233 116.672 119.914 -0.015 0.000 3.096 462 V HA 0.880 5.001 4.120 0.001 0.000 0.319 462 V C 0.235 176.315 176.094 -0.025 0.000 1.082 462 V CA -0.891 61.398 62.300 -0.017 0.000 1.022 462 V CB 2.011 33.823 31.823 -0.017 0.000 1.103 462 V HN 0.372 nan 8.190 nan 0.000 0.455 463 K N 1.706 122.089 120.400 -0.028 0.000 2.323 463 K HA 0.549 4.870 4.320 0.001 0.000 0.259 463 K C -1.451 175.125 176.600 -0.040 0.000 0.947 463 K CA -0.878 55.389 56.287 -0.034 0.000 0.819 463 K CB 1.749 34.232 32.500 -0.029 0.000 1.109 463 K HN 0.768 nan 8.250 nan 0.000 0.429 464 L N 5.563 126.756 121.223 -0.049 0.000 2.334 464 L HA 0.183 4.524 4.340 0.001 0.000 0.286 464 L C 0.126 176.970 176.870 -0.043 0.000 1.108 464 L CA 0.347 55.157 54.840 -0.051 0.000 0.875 464 L CB 0.306 42.318 42.059 -0.078 0.000 1.246 464 L HN 0.805 nan 8.230 nan 0.000 0.439 465 T N 0.463 114.994 114.554 -0.038 0.000 2.973 465 T HA 0.178 4.529 4.350 0.001 0.000 0.308 465 T C 0.984 175.677 174.700 -0.011 0.000 1.177 465 T CA 0.128 62.211 62.100 -0.028 0.000 0.938 465 T CB 0.604 69.448 68.868 -0.040 0.000 1.791 465 T HN 0.183 nan 8.240 nan 0.000 0.581 466 V N -0.184 119.729 119.914 -0.000 0.000 3.052 466 V HA 0.196 4.317 4.120 0.001 0.000 0.254 466 V C 2.214 178.314 176.094 0.011 0.000 1.100 466 V CA 0.590 62.903 62.300 0.021 0.000 1.112 466 V CB -0.893 30.953 31.823 0.038 0.000 0.738 466 V HN 0.760 nan 8.190 nan 0.000 0.469 467 L N 1.289 122.497 121.223 -0.025 0.000 1.989 467 L HA -0.065 4.276 4.340 0.001 0.000 0.211 467 L C 0.072 176.912 176.870 -0.050 0.000 1.071 467 L CA 2.406 57.212 54.840 -0.057 0.000 0.749 467 L CB -1.494 40.468 42.059 -0.161 0.000 0.890 467 L HN 0.344 nan 8.230 nan 0.000 0.431 468 P HA -0.198 nan 4.420 nan 0.000 0.218 468 P C 1.857 179.168 177.300 0.017 0.000 1.148 468 P CA 1.563 64.651 63.100 -0.019 0.000 0.822 468 P CB 0.008 31.699 31.700 -0.015 0.000 0.784 469 L N -1.636 119.605 121.223 0.030 0.000 2.156 469 L HA -0.103 4.238 4.340 0.001 0.000 0.208 469 L C 2.555 179.444 176.870 0.031 0.000 1.095 469 L CA 0.775 55.640 54.840 0.041 0.000 0.770 469 L CB -0.891 41.206 42.059 0.064 0.000 0.914 469 L HN -0.088 nan 8.230 nan 0.000 0.439 470 L N -0.508 120.740 121.223 0.042 0.000 2.072 470 L HA -0.140 4.201 4.340 0.001 0.000 0.205 470 L C 2.382 179.299 176.870 0.078 0.000 1.079 470 L CA 1.682 56.561 54.840 0.065 0.000 0.752 470 L CB -0.988 41.126 42.059 0.092 0.000 0.906 470 L HN 0.193 nan 8.230 nan 0.000 0.436 471 L N -0.883 120.383 121.223 0.070 0.000 2.012 471 L HA -0.243 4.097 4.340 0.001 0.000 0.210 471 L C 2.720 179.632 176.870 0.071 0.000 1.073 471 L CA 1.230 56.122 54.840 0.088 0.000 0.748 471 L CB -0.540 41.554 42.059 0.058 0.000 0.891 471 L HN 0.204 nan 8.230 nan 0.000 0.431 472 K N 0.013 120.441 120.400 0.047 0.000 2.032 472 K HA -0.173 4.148 4.320 0.001 0.000 0.209 472 K C 2.138 178.756 176.600 0.030 0.000 1.048 472 K CA 1.686 57.996 56.287 0.039 0.000 0.927 472 K CB -0.329 32.183 32.500 0.020 0.000 0.712 472 K HN 0.313 nan 8.250 nan 0.000 0.441 473 A N 0.675 123.494 122.820 -0.000 0.000 1.873 473 A HA -0.179 4.142 4.320 0.001 0.000 0.215 473 A C 2.668 180.237 177.584 -0.025 0.000 1.186 473 A CA 1.737 53.753 52.037 -0.034 0.000 0.616 473 A CB -0.978 17.984 19.000 -0.063 0.000 0.823 473 A HN 0.437 nan 8.150 nan 0.000 0.442 474 C N -0.945 118.348 119.300 -0.013 0.000 2.425 474 C HA 0.058 4.519 4.460 0.001 0.000 0.277 474 C C 3.305 178.249 174.990 -0.077 0.000 1.280 474 C CA 0.711 59.690 59.018 -0.065 0.000 1.744 474 C CB -1.369 26.388 27.740 0.028 0.000 1.989 474 C HN 0.698 nan 8.230 nan 0.000 0.491 475 A N -0.703 122.119 122.820 0.004 0.000 1.902 475 A HA -0.235 4.086 4.320 0.001 0.000 0.217 475 A C 1.982 179.577 177.584 0.018 0.000 1.181 475 A CA 1.793 53.839 52.037 0.014 0.000 0.623 475 A CB -0.974 18.062 19.000 0.061 0.000 0.818 475 A HN 0.690 nan 8.150 nan 0.000 0.443 476 Y N 0.194 120.443 120.300 -0.085 0.000 2.181 476 Y HA -0.135 4.416 4.550 0.001 0.000 0.288 476 Y C 1.946 177.771 175.900 -0.125 0.000 1.146 476 Y CA 1.859 59.904 58.100 -0.091 0.000 1.164 476 Y CB -0.193 38.210 38.460 -0.094 0.000 0.982 476 Y HN 0.213 nan 8.280 nan 0.000 0.515 477 L N -0.896 120.300 121.223 -0.045 0.000 2.156 477 L HA -0.187 4.154 4.340 0.001 0.000 0.208 477 L C 2.038 178.810 176.870 -0.164 0.000 1.095 477 L CA 0.396 55.110 54.840 -0.211 0.000 0.770 477 L CB -0.394 41.374 42.059 -0.484 0.000 0.914 477 L HN 0.270 nan 8.230 nan 0.000 0.439 478 L N -0.232 120.918 121.223 -0.121 0.000 2.275 478 L HA -0.156 4.185 4.340 0.001 0.000 0.215 478 L C 2.275 179.098 176.870 -0.078 0.000 1.119 478 L CA 1.619 56.416 54.840 -0.071 0.000 0.790 478 L CB -0.665 41.313 42.059 -0.135 0.000 0.919 478 L HN 0.171 nan 8.230 nan 0.000 0.443 479 K N -1.087 119.230 120.400 -0.140 0.000 2.211 479 K HA -0.081 4.239 4.320 0.001 0.000 0.201 479 K C 1.823 178.314 176.600 -0.183 0.000 1.052 479 K CA 0.464 56.656 56.287 -0.158 0.000 0.973 479 K CB 0.236 32.619 32.500 -0.194 0.000 0.766 479 K HN 0.291 nan 8.250 nan 0.000 0.466 480 E N 0.912 120.962 120.200 -0.249 0.000 2.072 480 E HA -0.088 4.262 4.350 0.001 0.000 0.190 480 E C 0.049 176.602 176.600 -0.079 0.000 0.982 480 E CA 0.724 56.998 56.400 -0.209 0.000 0.803 480 E CB 0.306 29.851 29.700 -0.259 0.000 0.755 480 E HN 0.127 nan 8.360 nan 0.000 0.453 481 L N 2.222 123.438 121.223 -0.011 0.000 2.599 481 L HA 0.268 4.609 4.340 0.001 0.000 0.241 481 L C -1.865 175.113 176.870 0.180 0.000 1.207 481 L CA -1.344 53.573 54.840 0.129 0.000 0.987 481 L CB 1.327 43.534 42.059 0.248 0.000 1.318 481 L HN 0.018 nan 8.230 nan 0.000 0.458 482 P HA -0.153 nan 4.420 nan 0.000 0.222 482 P C 0.492 177.799 177.300 0.012 0.000 1.147 482 P CA 0.970 64.083 63.100 0.021 0.000 0.790 482 P CB 0.432 32.118 31.700 -0.022 0.000 0.780 483 D N -0.690 119.710 120.400 0.001 0.000 2.263 483 D HA -0.095 4.546 4.640 0.001 0.000 0.208 483 D C 1.498 177.667 176.300 -0.218 0.000 0.971 483 D CA 0.852 54.773 54.000 -0.132 0.000 0.867 483 D CB -0.741 39.920 40.800 -0.232 0.000 0.929 483 D HN 0.257 nan 8.370 nan 0.000 0.492 484 F N 0.091 119.996 119.950 -0.075 0.000 2.710 484 F HA 0.030 4.557 4.527 0.001 0.000 0.298 484 F C 1.348 177.109 175.800 -0.065 0.000 1.137 484 F CA 0.194 58.134 58.000 -0.100 0.000 1.444 484 F CB 0.030 38.921 39.000 -0.182 0.000 1.111 484 F HN -0.189 nan 8.300 nan 0.000 0.580 485 N N 0.523 119.259 118.700 0.060 0.000 2.839 485 N HA 0.115 4.856 4.740 0.001 0.000 0.314 485 N C -0.673 174.787 175.510 -0.084 0.000 1.449 485 N CA -0.084 52.952 53.050 -0.024 0.000 1.050 485 N CB -0.042 38.401 38.487 -0.072 0.000 1.364 485 N HN 0.117 nan 8.380 nan 0.000 0.512 486 S N -1.654 114.006 115.700 -0.066 0.000 2.705 486 S HA 0.779 5.250 4.470 0.001 0.000 0.280 486 S C -0.989 173.576 174.600 -0.059 0.000 1.174 486 S CA -0.669 57.480 58.200 -0.084 0.000 0.823 486 S CB 1.516 64.665 63.200 -0.086 0.000 1.162 486 S HN -0.019 nan 8.310 nan 0.000 0.487 487 S N 0.206 115.877 115.700 -0.049 0.000 2.546 487 S HA 0.588 5.059 4.470 0.001 0.000 0.274 487 S C -1.420 173.159 174.600 -0.034 0.000 1.121 487 S CA -0.666 57.515 58.200 -0.032 0.000 0.887 487 S CB 1.384 64.578 63.200 -0.010 0.000 1.094 487 S HN 0.829 nan 8.310 nan 0.000 0.474 488 L N 3.271 124.473 121.223 -0.034 0.000 2.418 488 L HA 0.525 4.866 4.340 0.001 0.000 0.274 488 L C 0.608 177.466 176.870 -0.021 0.000 1.135 488 L CA 0.204 55.024 54.840 -0.033 0.000 0.870 488 L CB -0.204 41.832 42.059 -0.038 0.000 1.154 488 L HN 0.860 nan 8.230 nan 0.000 0.462 489 A N 6.859 129.668 122.820 -0.019 0.000 2.507 489 A HA 0.269 4.590 4.320 0.001 0.000 0.235 489 A C -1.463 176.115 177.584 -0.011 0.000 1.070 489 A CA -0.534 51.497 52.037 -0.011 0.000 0.768 489 A CB -0.491 18.503 19.000 -0.012 0.000 1.011 489 A HN 0.810 nan 8.150 nan 0.000 0.502 490 P HA -0.094 nan 4.420 nan 0.000 0.223 490 P C 1.376 178.670 177.300 -0.010 0.000 1.151 490 P CA 1.543 64.639 63.100 -0.007 0.000 0.787 490 P CB 0.023 31.722 31.700 -0.002 0.000 0.788 491 S N -1.121 114.573 115.700 -0.010 0.000 2.469 491 S HA -0.007 4.464 4.470 0.001 0.000 0.238 491 S C 1.943 176.533 174.600 -0.016 0.000 0.998 491 S CA 0.955 59.148 58.200 -0.012 0.000 0.957 491 S CB -1.617 61.576 63.200 -0.011 0.000 0.764 491 S HN 0.326 nan 8.310 nan 0.000 0.514 492 G N 0.005 108.793 108.800 -0.020 0.000 2.168 492 G HA2 -0.302 3.659 3.960 0.001 0.000 0.263 492 G HA3 -0.302 3.659 3.960 0.001 0.000 0.263 492 G C 0.610 175.495 174.900 -0.027 0.000 0.977 492 G CA 0.941 46.026 45.100 -0.025 0.000 0.659 492 G HN 1.134 nan 8.290 nan 0.000 0.533 493 Q N -1.682 118.104 119.800 -0.023 0.000 2.139 493 Q HA 0.860 5.201 4.340 0.001 0.000 0.219 493 Q C 0.687 176.673 176.000 -0.023 0.000 0.805 493 Q CA 1.567 57.356 55.803 -0.023 0.000 1.024 493 Q CB 0.763 29.489 28.738 -0.019 0.000 1.163 493 Q HN 2.431 nan 8.270 nan 0.000 0.485 494 A N -0.142 122.663 122.820 -0.024 0.000 2.572 494 A HA 0.833 5.154 4.320 0.001 0.000 0.295 494 A C -1.520 176.046 177.584 -0.029 0.000 1.072 494 A CA -0.517 51.505 52.037 -0.024 0.000 0.691 494 A CB 1.372 20.362 19.000 -0.018 0.000 1.291 494 A HN 0.351 nan 8.150 nan 0.000 0.404 495 L N 1.024 122.227 121.223 -0.033 0.000 2.331 495 L HA 0.604 4.945 4.340 0.001 0.000 0.275 495 L C -0.507 176.344 176.870 -0.033 0.000 1.022 495 L CA -0.111 54.705 54.840 -0.040 0.000 0.812 495 L CB 1.657 43.684 42.059 -0.052 0.000 1.257 495 L HN 0.595 nan 8.230 nan 0.000 0.435 496 I N 2.689 123.240 120.570 -0.032 0.000 2.328 496 I HA 0.353 4.523 4.170 0.001 0.000 0.287 496 I C -0.068 176.021 176.117 -0.047 0.000 1.012 496 I CA -0.442 60.843 61.300 -0.025 0.000 1.195 496 I CB 0.962 38.958 38.000 -0.008 0.000 1.350 496 I HN 0.478 nan 8.210 nan 0.000 0.464 497 R N 5.785 126.254 120.500 -0.052 0.000 2.265 497 R HA 0.350 4.691 4.340 0.001 0.000 0.314 497 R C -0.547 175.691 176.300 -0.103 0.000 1.053 497 R CA -0.464 55.589 56.100 -0.079 0.000 0.931 497 R CB 0.912 31.175 30.300 -0.062 0.000 1.024 497 R HN 0.426 nan 8.270 nan 0.000 0.457 498 K N 2.548 122.826 120.400 -0.203 0.000 2.172 498 K HA 0.191 4.512 4.320 0.001 0.000 0.276 498 K C 0.262 176.684 176.600 -0.297 0.000 1.013 498 K CA -0.626 55.434 56.287 -0.377 0.000 0.913 498 K CB 1.247 33.264 32.500 -0.806 0.000 1.055 498 K HN 0.195 nan 8.250 nan 0.000 0.461 499 K N 2.392 122.716 120.400 -0.127 0.000 2.437 499 K HA 0.089 4.410 4.320 0.001 0.000 0.205 499 K C -0.514 176.105 176.600 0.031 0.000 1.026 499 K CA 0.049 56.317 56.287 -0.032 0.000 1.153 499 K CB -0.014 32.510 32.500 0.040 0.000 0.863 499 K HN 0.533 nan 8.250 nan 0.000 0.502 500 Y N -2.913 117.332 120.300 -0.091 0.000 2.524 500 Y HA 0.642 5.192 4.550 0.001 0.000 0.344 500 Y C -0.237 175.549 175.900 -0.190 0.000 1.012 500 Y CA -1.661 56.357 58.100 -0.136 0.000 1.068 500 Y CB 1.179 39.510 38.460 -0.216 0.000 1.249 500 Y HN -0.310 nan 8.280 nan 0.000 0.468 501 V N 3.398 123.323 119.914 0.019 0.000 2.326 501 V HA 0.371 4.492 4.120 0.001 0.000 0.281 501 V C -0.923 175.261 176.094 0.150 0.000 1.015 501 V CA -0.618 61.680 62.300 -0.003 0.000 0.823 501 V CB 0.144 31.984 31.823 0.029 0.000 1.009 501 V HN 0.943 nan 8.190 nan 0.000 0.436 502 H N 4.643 123.852 119.070 0.233 0.000 2.538 502 H HA 0.727 5.284 4.556 0.001 0.000 0.353 502 H C -0.817 174.641 175.328 0.217 0.000 1.109 502 H CA -0.841 55.341 56.048 0.223 0.000 1.192 502 H CB 2.501 32.407 29.762 0.240 0.000 1.555 502 H HN 0.469 nan 8.280 nan 0.000 0.518 503 I N 1.857 122.633 120.570 0.344 0.000 2.498 503 I HA 0.373 4.544 4.170 0.001 0.000 0.290 503 I C 0.455 176.763 176.117 0.319 0.000 1.032 503 I CA -0.659 60.841 61.300 0.333 0.000 1.073 503 I CB 2.182 40.382 38.000 0.334 0.000 1.251 503 I HN 0.692 nan 8.210 nan 0.000 0.426 504 G N 4.564 113.524 108.800 0.266 0.000 2.488 504 G HA2 0.757 4.717 3.960 0.001 0.000 0.318 504 G HA3 0.757 4.717 3.960 0.001 0.000 0.318 504 G C -1.224 173.849 174.900 0.287 0.000 1.188 504 G CA -0.341 44.875 45.100 0.194 0.000 0.944 504 G HN 0.555 nan 8.290 nan 0.000 0.495 505 F N -1.682 118.316 119.950 0.079 0.000 2.608 505 F HA 0.756 5.284 4.527 0.001 0.000 0.309 505 F C -0.100 175.736 175.800 0.060 0.000 1.103 505 F CA -1.892 56.152 58.000 0.073 0.000 0.954 505 F CB 1.297 40.343 39.000 0.077 0.000 1.267 505 F HN 0.685 nan 8.300 nan 0.000 0.444 506 A N 2.636 125.564 122.820 0.181 0.000 2.404 506 A HA 0.620 4.941 4.320 0.001 0.000 0.273 506 A C -0.811 176.835 177.584 0.103 0.000 1.144 506 A CA -0.478 51.609 52.037 0.084 0.000 0.806 506 A CB 0.296 19.364 19.000 0.115 0.000 1.080 506 A HN 0.772 nan 8.150 nan 0.000 0.509 507 V N 4.328 124.248 119.914 0.010 0.000 2.409 507 V HA 0.241 4.361 4.120 0.001 0.000 0.291 507 V C -0.566 175.547 176.094 0.032 0.000 1.020 507 V CA -0.739 61.588 62.300 0.045 0.000 0.848 507 V CB 1.699 33.519 31.823 -0.005 0.000 0.990 507 V HN 0.880 nan 8.190 nan 0.000 0.430 508 D N 3.429 123.863 120.400 0.056 0.000 2.317 508 D HA 0.386 5.027 4.640 0.001 0.000 0.234 508 D C 0.290 176.609 176.300 0.031 0.000 1.112 508 D CA 0.182 54.205 54.000 0.038 0.000 0.840 508 D CB 2.112 42.938 40.800 0.043 0.000 1.078 508 D HN 0.681 nan 8.370 nan 0.000 0.486 509 T N -0.306 114.257 114.554 0.015 0.000 2.949 509 T HA 0.459 4.810 4.350 0.001 0.000 0.287 509 T C -1.971 172.732 174.700 0.006 0.000 1.034 509 T CA -1.910 60.196 62.100 0.011 0.000 1.018 509 T CB 2.252 71.122 68.868 0.003 0.000 1.135 509 T HN -0.102 nan 8.240 nan 0.000 0.532 510 P HA 0.081 nan 4.420 nan 0.000 0.219 510 P C 0.737 178.036 177.300 -0.001 0.000 1.150 510 P CA 0.709 63.810 63.100 0.002 0.000 0.814 510 P CB 0.043 31.745 31.700 0.002 0.000 0.787 511 D N -1.357 119.042 120.400 -0.001 0.000 2.317 511 D HA 0.181 4.822 4.640 0.001 0.000 0.211 511 D C 1.118 177.415 176.300 -0.003 0.000 0.966 511 D CA 1.101 55.099 54.000 -0.002 0.000 0.876 511 D CB -0.029 40.770 40.800 -0.002 0.000 0.927 511 D HN 0.150 nan 8.370 nan 0.000 0.519 512 G N -0.918 107.880 108.800 -0.003 0.000 2.357 512 G HA2 0.052 4.012 3.960 0.001 0.000 0.289 512 G HA3 0.052 4.012 3.960 0.001 0.000 0.289 512 G C -1.761 173.137 174.900 -0.003 0.000 1.302 512 G CA -0.675 44.423 45.100 -0.004 0.000 0.936 512 G HN 0.178 nan 8.290 nan 0.000 0.513 513 L N 0.448 121.669 121.223 -0.003 0.000 2.319 513 L HA 0.804 5.145 4.340 0.001 0.000 0.280 513 L C -0.164 176.698 176.870 -0.014 0.000 1.099 513 L CA -0.333 54.505 54.840 -0.002 0.000 0.828 513 L CB 0.452 42.514 42.059 0.005 0.000 1.150 513 L HN 0.536 nan 8.230 nan 0.000 0.442 514 L N 5.432 126.637 121.223 -0.031 0.000 2.354 514 L HA 0.620 4.961 4.340 0.001 0.000 0.269 514 L C -0.877 175.936 176.870 -0.096 0.000 1.005 514 L CA -0.990 53.817 54.840 -0.055 0.000 0.819 514 L CB 2.245 44.266 42.059 -0.062 0.000 1.311 514 L HN 0.291 nan 8.230 nan 0.000 0.423 515 V N 2.786 122.633 119.914 -0.112 0.000 2.383 515 V HA 0.237 4.358 4.120 0.001 0.000 0.264 515 V C -2.144 173.818 176.094 -0.220 0.000 1.001 515 V CA -1.351 60.849 62.300 -0.167 0.000 0.828 515 V CB 0.932 32.713 31.823 -0.070 0.000 1.069 515 V HN 0.570 nan 8.190 nan 0.000 0.451 516 P HA 0.145 nan 4.420 nan 0.000 0.268 516 P C -0.502 176.636 177.300 -0.269 0.000 1.208 516 P CA 0.239 63.137 63.100 -0.336 0.000 0.777 516 P CB 1.475 32.911 31.700 -0.441 0.000 0.875 517 V N 3.905 123.780 119.914 -0.065 0.000 2.495 517 V HA 0.352 4.473 4.120 0.001 0.000 0.298 517 V C 0.479 176.649 176.094 0.126 0.000 1.031 517 V CA -0.630 61.710 62.300 0.067 0.000 0.871 517 V CB 1.555 33.420 31.823 0.070 0.000 0.988 517 V HN 0.365 nan 8.190 nan 0.000 0.432 518 I N 5.672 126.374 120.570 0.220 0.000 2.312 518 I HA 0.455 4.626 4.170 0.001 0.000 0.290 518 I C 0.284 176.492 176.117 0.152 0.000 1.008 518 I CA -0.635 60.776 61.300 0.185 0.000 1.226 518 I CB 0.997 39.137 38.000 0.233 0.000 1.371 518 I HN 0.459 nan 8.210 nan 0.000 0.468 519 R N 5.555 126.076 120.500 0.035 0.000 2.490 519 R HA 0.197 4.538 4.340 0.001 0.000 0.280 519 R C 0.152 176.538 176.300 0.143 0.000 1.077 519 R CA -0.437 55.627 56.100 -0.062 0.000 1.065 519 R CB 0.246 30.359 30.300 -0.311 0.000 1.003 519 R HN 0.621 nan 8.270 nan 0.000 0.470 520 N N 0.658 119.581 118.700 0.372 0.000 2.696 520 N HA -0.156 4.584 4.740 0.001 0.000 0.256 520 N C 0.875 176.490 175.510 0.176 0.000 1.031 520 N CA 0.523 53.735 53.050 0.270 0.000 0.730 520 N CB -1.025 37.567 38.487 0.175 0.000 0.894 520 N HN 0.352 nan 8.380 nan 0.000 0.544 521 V N 0.543 120.569 119.914 0.187 0.000 2.490 521 V HA -0.259 3.861 4.120 0.001 0.000 0.250 521 V C 2.188 178.345 176.094 0.106 0.000 1.061 521 V CA 2.309 64.691 62.300 0.138 0.000 1.064 521 V CB -0.203 31.709 31.823 0.149 0.000 0.670 521 V HN 0.547 nan 8.190 nan 0.000 0.461 522 D N -0.180 120.281 120.400 0.103 0.000 2.309 522 D HA -0.256 4.385 4.640 0.001 0.000 0.212 522 D C 1.798 178.143 176.300 0.075 0.000 0.968 522 D CA 1.135 55.184 54.000 0.081 0.000 0.882 522 D CB -0.205 40.635 40.800 0.066 0.000 0.918 522 D HN 0.521 nan 8.370 nan 0.000 0.503 523 Q N -0.474 119.374 119.800 0.079 0.000 2.319 523 Q HA 0.164 4.505 4.340 0.001 0.000 0.209 523 Q C 0.258 176.293 176.000 0.057 0.000 0.884 523 Q CA 0.081 55.923 55.803 0.065 0.000 0.938 523 Q CB 0.796 29.574 28.738 0.067 0.000 1.098 523 Q HN 0.180 nan 8.270 nan 0.000 0.517 524 K N 0.256 120.692 120.400 0.060 0.000 2.168 524 K HA 0.397 4.717 4.320 0.001 0.000 0.239 524 K C -0.126 176.501 176.600 0.045 0.000 0.999 524 K CA -0.444 55.873 56.287 0.050 0.000 0.900 524 K CB 1.579 34.111 32.500 0.053 0.000 1.111 524 K HN -0.031 nan 8.250 nan 0.000 0.452 525 S N -0.089 115.634 115.700 0.038 0.000 2.747 525 S HA 0.290 4.760 4.470 0.001 0.000 0.300 525 S C 1.238 175.861 174.600 0.038 0.000 1.121 525 S CA -0.823 57.400 58.200 0.038 0.000 0.995 525 S CB 0.494 63.715 63.200 0.036 0.000 1.113 525 S HN 0.558 nan 8.310 nan 0.000 0.547 526 L N 0.156 121.407 121.223 0.047 0.000 2.042 526 L HA -0.088 4.252 4.340 0.001 0.000 0.210 526 L C 2.278 179.164 176.870 0.028 0.000 1.076 526 L CA 1.271 56.140 54.840 0.048 0.000 0.749 526 L CB -0.725 41.389 42.059 0.090 0.000 0.893 526 L HN 0.653 nan 8.230 nan 0.000 0.432 527 L N -1.099 120.139 121.223 0.025 0.000 2.240 527 L HA -0.137 4.203 4.340 0.001 0.000 0.211 527 L C 2.581 179.456 176.870 0.009 0.000 1.106 527 L CA 0.752 55.598 54.840 0.009 0.000 0.793 527 L CB -0.386 41.677 42.059 0.006 0.000 0.927 527 L HN 0.354 nan 8.230 nan 0.000 0.446 528 Q N 0.160 119.971 119.800 0.017 0.000 2.049 528 Q HA -0.142 4.199 4.340 0.001 0.000 0.198 528 Q C 2.373 178.384 176.000 0.018 0.000 0.971 528 Q CA 1.210 57.025 55.803 0.019 0.000 0.833 528 Q CB -0.107 28.647 28.738 0.026 0.000 0.896 528 Q HN 0.478 nan 8.270 nan 0.000 0.434 529 L N 0.357 121.590 121.223 0.017 0.000 2.131 529 L HA -0.191 4.150 4.340 0.001 0.000 0.210 529 L C 2.504 179.359 176.870 -0.024 0.000 1.092 529 L CA 0.893 55.736 54.840 0.005 0.000 0.759 529 L CB -0.627 41.437 42.059 0.007 0.000 0.903 529 L HN 0.221 nan 8.230 nan 0.000 0.435 530 A N 0.134 122.941 122.820 -0.022 0.000 1.902 530 A HA -0.159 4.162 4.320 0.001 0.000 0.217 530 A C 2.547 180.114 177.584 -0.029 0.000 1.181 530 A CA 1.794 53.808 52.037 -0.037 0.000 0.623 530 A CB -0.657 18.327 19.000 -0.027 0.000 0.818 530 A HN 0.394 nan 8.150 nan 0.000 0.443 531 A N -0.601 122.213 122.820 -0.009 0.000 1.898 531 A HA -0.130 4.191 4.320 0.001 0.000 0.216 531 A C 2.033 179.627 177.584 0.017 0.000 1.181 531 A CA 1.723 53.761 52.037 0.003 0.000 0.620 531 A CB -0.509 18.496 19.000 0.008 0.000 0.819 531 A HN 0.638 nan 8.150 nan 0.000 0.442 532 E N -0.210 120.005 120.200 0.024 0.000 2.072 532 E HA -0.081 4.270 4.350 0.001 0.000 0.191 532 E C 2.163 178.815 176.600 0.087 0.000 0.985 532 E CA 0.910 57.343 56.400 0.054 0.000 0.801 532 E CB -0.238 29.498 29.700 0.059 0.000 0.750 532 E HN 0.533 nan 8.360 nan 0.000 0.452 533 A N 1.330 124.164 122.820 0.022 0.000 1.865 533 A HA -0.185 4.136 4.320 0.001 0.000 0.217 533 A C 2.435 180.068 177.584 0.082 0.000 1.191 533 A CA 2.099 54.107 52.037 -0.049 0.000 0.623 533 A CB -1.025 17.764 19.000 -0.351 0.000 0.826 533 A HN 0.412 nan 8.150 nan 0.000 0.444 534 A N -0.648 122.185 122.820 0.020 0.000 1.933 534 A HA -0.197 4.124 4.320 0.001 0.000 0.218 534 A C 2.066 179.693 177.584 0.072 0.000 1.175 534 A CA 1.867 53.929 52.037 0.041 0.000 0.628 534 A CB -0.544 18.461 19.000 0.008 0.000 0.814 534 A HN 0.709 nan 8.150 nan 0.000 0.444 535 E N -0.012 120.231 120.200 0.071 0.000 2.031 535 E HA -0.175 4.176 4.350 0.001 0.000 0.193 535 E C 1.990 178.640 176.600 0.084 0.000 0.994 535 E CA 1.251 57.690 56.400 0.064 0.000 0.800 535 E CB -0.237 29.495 29.700 0.053 0.000 0.752 535 E HN 0.623 nan 8.360 nan 0.000 0.447 536 L N 0.483 121.785 121.223 0.133 0.000 2.042 536 L HA -0.192 4.149 4.340 0.001 0.000 0.210 536 L C 2.728 179.669 176.870 0.118 0.000 1.076 536 L CA 1.219 56.139 54.840 0.132 0.000 0.749 536 L CB -0.489 41.702 42.059 0.219 0.000 0.893 536 L HN 0.227 nan 8.230 nan 0.000 0.432 537 A N -0.008 122.934 122.820 0.203 0.000 1.930 537 A HA -0.189 4.132 4.320 0.001 0.000 0.217 537 A C 2.402 180.031 177.584 0.075 0.000 1.175 537 A CA 1.846 53.975 52.037 0.154 0.000 0.627 537 A CB -0.732 18.394 19.000 0.211 0.000 0.815 537 A HN 0.445 nan 8.150 nan 0.000 0.443 538 E N 0.659 120.897 120.200 0.064 0.000 2.047 538 E HA -0.219 4.132 4.350 0.001 0.000 0.191 538 E C 1.968 178.584 176.600 0.027 0.000 0.987 538 E CA 1.712 58.135 56.400 0.038 0.000 0.799 538 E CB -0.707 29.012 29.700 0.031 0.000 0.752 538 E HN 0.766 nan 8.360 nan 0.000 0.449 539 K N 0.094 120.510 120.400 0.027 0.000 2.113 539 K HA -0.027 4.294 4.320 0.001 0.000 0.208 539 K C 2.576 179.179 176.600 0.005 0.000 1.047 539 K CA 1.242 57.537 56.287 0.014 0.000 0.928 539 K CB -0.271 32.236 32.500 0.013 0.000 0.716 539 K HN 0.372 nan 8.250 nan 0.000 0.446 540 A N 1.394 124.214 122.820 0.000 0.000 1.902 540 A HA -0.170 4.151 4.320 0.001 0.000 0.217 540 A C 2.044 179.626 177.584 -0.004 0.000 1.181 540 A CA 1.428 53.456 52.037 -0.016 0.000 0.623 540 A CB -0.363 18.615 19.000 -0.037 0.000 0.818 540 A HN 0.195 nan 8.150 nan 0.000 0.443 541 R N -0.349 120.156 120.500 0.007 0.000 2.148 541 R HA 0.021 4.362 4.340 0.001 0.000 0.223 541 R C 1.432 177.736 176.300 0.007 0.000 1.088 541 R CA 1.195 57.300 56.100 0.009 0.000 0.985 541 R CB -0.086 30.224 30.300 0.016 0.000 0.880 541 R HN 0.429 nan 8.270 nan 0.000 0.451 542 S N 0.319 116.022 115.700 0.006 0.000 2.634 542 S HA 0.090 4.561 4.470 0.001 0.000 0.221 542 S C -0.010 174.591 174.600 0.002 0.000 0.952 542 S CA -0.059 58.144 58.200 0.005 0.000 0.930 542 S CB 0.357 63.562 63.200 0.007 0.000 0.780 542 S HN 0.146 nan 8.310 nan 0.000 0.498 543 K N -0.167 120.233 120.400 -0.000 0.000 3.193 543 K HA -0.207 4.114 4.320 0.001 0.000 0.294 543 K C 0.718 177.317 176.600 -0.002 0.000 1.185 543 K CA 1.488 57.774 56.287 -0.002 0.000 0.866 543 K CB -2.388 30.112 32.500 -0.001 0.000 1.227 543 K HN 0.454 nan 8.250 nan 0.000 0.467 544 K N 0.226 120.625 120.400 -0.001 0.000 2.493 544 K HA 0.394 4.715 4.320 0.001 0.000 0.207 544 K C 0.086 176.684 176.600 -0.002 0.000 1.033 544 K CA 0.218 56.505 56.287 -0.000 0.000 1.161 544 K CB 0.236 32.737 32.500 0.003 0.000 0.873 544 K HN 0.182 nan 8.250 nan 0.000 0.491 545 L N 1.072 122.291 121.223 -0.007 0.000 2.312 545 L HA 0.661 5.001 4.340 0.001 0.000 0.281 545 L C 0.631 177.494 176.870 -0.012 0.000 1.070 545 L CA -0.456 54.377 54.840 -0.012 0.000 0.805 545 L CB 1.614 43.659 42.059 -0.024 0.000 1.174 545 L HN 0.240 nan 8.230 nan 0.000 0.434 546 G N 3.061 111.855 108.800 -0.010 0.000 2.356 546 G HA2 0.467 4.428 3.960 0.001 0.000 0.298 546 G HA3 0.467 4.428 3.960 0.001 0.000 0.298 546 G C 0.781 175.674 174.900 -0.011 0.000 1.145 546 G CA -0.056 45.039 45.100 -0.009 0.000 0.850 546 G HN 1.094 nan 8.290 nan 0.000 0.487 547 A N 2.167 124.982 122.820 -0.009 0.000 2.054 547 A HA -0.228 4.093 4.320 0.001 0.000 0.223 547 A C 2.001 179.581 177.584 -0.007 0.000 1.169 547 A CA 2.446 54.479 52.037 -0.007 0.000 0.655 547 A CB -0.493 18.506 19.000 -0.002 0.000 0.812 547 A HN 0.748 nan 8.150 nan 0.000 0.462 548 D N 0.323 120.718 120.400 -0.008 0.000 2.126 548 D HA -0.143 4.498 4.640 0.001 0.000 0.190 548 D C 1.655 177.945 176.300 -0.015 0.000 1.001 548 D CA 2.067 56.060 54.000 -0.012 0.000 0.841 548 D CB -0.332 40.460 40.800 -0.013 0.000 0.949 548 D HN 0.403 nan 8.370 nan 0.000 0.446 549 A N -1.088 121.722 122.820 -0.018 0.000 2.261 549 A HA 0.199 4.520 4.320 0.001 0.000 0.208 549 A C 1.585 179.154 177.584 -0.025 0.000 1.223 549 A CA 0.145 52.169 52.037 -0.022 0.000 0.833 549 A CB -0.524 18.464 19.000 -0.021 0.000 0.830 549 A HN 0.339 nan 8.150 nan 0.000 0.483 550 M N -0.684 118.907 119.600 -0.016 0.000 2.685 550 M HA 0.277 4.758 4.480 0.001 0.000 0.355 550 M C -0.090 176.218 176.300 0.013 0.000 1.197 550 M CA 0.347 55.639 55.300 -0.014 0.000 0.947 550 M CB 0.496 33.085 32.600 -0.018 0.000 1.346 550 M HN 0.374 nan 8.290 nan 0.000 0.516 551 Q N -1.148 118.667 119.800 0.026 0.000 2.394 551 Q HA 0.628 4.968 4.340 0.001 0.000 0.273 551 Q C 0.430 176.487 176.000 0.096 0.000 1.089 551 Q CA 0.017 55.849 55.803 0.049 0.000 0.812 551 Q CB 2.102 30.858 28.738 0.030 0.000 1.353 551 Q HN 0.424 nan 8.270 nan 0.000 0.438 552 G N 1.230 110.108 108.800 0.129 0.000 2.295 552 G HA2 -0.208 3.752 3.960 0.001 0.000 0.287 552 G HA3 -0.208 3.752 3.960 0.001 0.000 0.287 552 G C 0.040 175.142 174.900 0.337 0.000 1.055 552 G CA 0.275 45.506 45.100 0.217 0.000 0.922 552 G HN 0.742 nan 8.290 nan 0.000 0.503 553 A N -1.504 121.464 122.820 0.246 0.000 2.313 553 A HA 0.613 4.934 4.320 0.001 0.000 0.261 553 A C 1.547 179.262 177.584 0.218 0.000 1.090 553 A CA 0.425 52.620 52.037 0.263 0.000 0.807 553 A CB 0.648 19.762 19.000 0.190 0.000 1.055 553 A HN 0.990 nan 8.150 nan 0.000 0.492 554 C N -1.052 118.371 119.300 0.204 0.000 2.611 554 C HA 0.485 4.946 4.460 0.001 0.000 0.282 554 C C 0.265 175.399 174.990 0.240 0.000 1.321 554 C CA 0.205 59.304 59.018 0.134 0.000 1.747 554 C CB -1.317 26.443 27.740 0.033 0.000 2.124 554 C HN 0.704 nan 8.230 nan 0.000 0.531 555 F N -0.311 119.687 119.950 0.079 0.000 2.719 555 F HA 0.506 5.033 4.527 0.001 0.000 0.309 555 F C -1.137 174.731 175.800 0.113 0.000 1.138 555 F CA -0.179 57.872 58.000 0.085 0.000 0.943 555 F CB 1.047 40.101 39.000 0.090 0.000 1.304 555 F HN -0.205 nan 8.300 nan 0.000 0.445 556 T N 5.051 119.408 114.554 -0.328 0.000 2.876 556 T HA 0.639 4.990 4.350 0.001 0.000 0.289 556 T C -0.850 173.728 174.700 -0.203 0.000 1.014 556 T CA -0.474 61.553 62.100 -0.123 0.000 0.986 556 T CB 1.601 70.414 68.868 -0.091 0.000 1.021 556 T HN 0.442 nan 8.240 nan 0.000 0.458 557 I N 2.056 122.669 120.570 0.072 0.000 2.404 557 I HA 0.500 4.671 4.170 0.001 0.000 0.293 557 I C 0.088 176.305 176.117 0.166 0.000 0.992 557 I CA -0.644 60.728 61.300 0.121 0.000 1.149 557 I CB 1.877 40.010 38.000 0.221 0.000 1.315 557 I HN 0.496 nan 8.210 nan 0.000 0.446 558 S N 4.561 120.366 115.700 0.175 0.000 2.669 558 S HA 0.370 4.841 4.470 0.001 0.000 0.315 558 S C -0.693 174.094 174.600 0.312 0.000 1.106 558 S CA -0.390 57.958 58.200 0.248 0.000 1.107 558 S CB 0.998 64.369 63.200 0.286 0.000 0.990 558 S HN 0.595 nan 8.310 nan 0.000 0.471 559 S N 4.963 120.820 115.700 0.261 0.000 2.456 559 S HA 0.560 5.031 4.470 0.001 0.000 0.316 559 S C 0.309 175.065 174.600 0.261 0.000 1.089 559 S CA -0.727 57.626 58.200 0.256 0.000 1.101 559 S CB 0.419 63.741 63.200 0.203 0.000 0.995 559 S HN 0.811 nan 8.310 nan 0.000 0.468 560 L N 4.603 125.911 121.223 0.141 0.000 2.808 560 L HA 0.335 4.675 4.340 0.001 0.000 0.246 560 L C 2.293 179.128 176.870 -0.058 0.000 1.153 560 L CA -0.048 54.752 54.840 -0.065 0.000 0.956 560 L CB -0.204 41.663 42.059 -0.319 0.000 1.270 560 L HN 0.839 nan 8.230 nan 0.000 0.528 561 G N 0.805 109.676 108.800 0.119 0.000 2.469 561 G HA2 -0.330 3.630 3.960 0.001 0.000 0.220 561 G HA3 -0.330 3.630 3.960 0.001 0.000 0.220 561 G C 1.251 176.200 174.900 0.083 0.000 1.136 561 G CA 1.388 46.547 45.100 0.098 0.000 0.759 561 G HN 0.738 nan 8.290 nan 0.000 0.562 562 H N -1.000 118.080 119.070 0.016 0.000 2.560 562 H HA 0.251 4.808 4.556 0.001 0.000 0.283 562 H C 1.974 177.300 175.328 -0.004 0.000 1.028 562 H CA 0.961 57.014 56.048 0.008 0.000 1.221 562 H CB -0.126 29.642 29.762 0.011 0.000 1.363 562 H HN 0.463 nan 8.280 nan 0.000 0.594 563 I N -0.910 119.450 120.570 -0.349 0.000 3.570 563 I HA 0.419 4.590 4.170 0.001 0.000 0.270 563 I C 1.115 177.139 176.117 -0.155 0.000 1.162 563 I CA 0.425 61.557 61.300 -0.281 0.000 1.413 563 I CB 1.098 38.861 38.000 -0.396 0.000 1.437 563 I HN 0.488 nan 8.210 nan 0.000 0.457 564 G N -0.202 108.514 108.800 -0.139 0.000 2.343 564 G HA2 0.442 4.403 3.960 0.001 0.000 0.289 564 G HA3 0.442 4.403 3.960 0.001 0.000 0.289 564 G C -0.727 174.132 174.900 -0.068 0.000 1.295 564 G CA -0.039 45.015 45.100 -0.077 0.000 0.869 564 G HN 0.707 nan 8.290 nan 0.000 0.522 565 G N -2.618 106.160 108.800 -0.036 0.000 2.619 565 G HA2 0.366 4.327 3.960 0.001 0.000 0.686 565 G HA3 0.366 4.327 3.960 0.001 0.000 0.686 565 G C 0.347 175.264 174.900 0.030 0.000 1.256 565 G CA 0.610 45.702 45.100 -0.013 0.000 0.826 565 G HN 1.586 nan 8.290 nan 0.000 0.619 566 T N 0.314 114.897 114.554 0.048 0.000 3.000 566 T HA 0.693 5.043 4.350 0.001 0.000 0.248 566 T C 0.834 175.601 174.700 0.111 0.000 1.034 566 T CA 2.069 64.202 62.100 0.056 0.000 1.060 566 T CB 0.007 68.881 68.868 0.011 0.000 0.983 566 T HN 2.234 nan 8.240 nan 0.000 0.482 567 A N 1.083 124.020 122.820 0.195 0.000 2.519 567 A HA 0.554 4.874 4.320 0.001 0.000 0.298 567 A C -2.097 175.765 177.584 0.463 0.000 0.963 567 A CA -1.094 51.134 52.037 0.319 0.000 0.624 567 A CB 0.173 19.252 19.000 0.132 0.000 1.356 567 A HN 0.361 nan 8.150 nan 0.000 0.441 568 F N -2.053 118.037 119.950 0.233 0.000 2.817 568 F HA 0.817 5.344 4.527 0.001 0.000 0.317 568 F C -0.090 175.850 175.800 0.234 0.000 1.168 568 F CA -0.333 57.776 58.000 0.180 0.000 0.911 568 F CB 1.171 40.227 39.000 0.093 0.000 1.337 568 F HN 0.966 nan 8.300 nan 0.000 0.464 569 T N 0.559 115.202 114.554 0.148 0.000 3.254 569 T HA 0.535 4.886 4.350 0.001 0.000 0.385 569 T C -2.647 172.011 174.700 -0.071 0.000 1.528 569 T CA -1.583 60.503 62.100 -0.025 0.000 1.212 569 T CB 0.147 69.074 68.868 0.100 0.000 1.145 569 T HN 0.608 nan 8.240 nan 0.000 0.631 570 P HA 0.329 nan 4.420 nan 0.000 0.271 570 P C -0.253 177.067 177.300 0.034 0.000 1.233 570 P CA -0.588 62.490 63.100 -0.038 0.000 0.789 570 P CB 1.092 32.709 31.700 -0.139 0.000 0.951 571 I N 1.027 121.649 120.570 0.086 0.000 2.353 571 I HA 0.108 4.279 4.170 0.001 0.000 0.293 571 I C 0.468 176.716 176.117 0.219 0.000 0.992 571 I CA -1.122 60.271 61.300 0.155 0.000 1.268 571 I CB 1.494 39.557 38.000 0.106 0.000 1.387 571 I HN 0.041 nan 8.210 nan 0.000 0.478 572 V N 5.811 125.947 119.914 0.369 0.000 2.617 572 V HA -0.140 3.981 4.120 0.001 0.000 0.304 572 V C 0.689 176.860 176.094 0.127 0.000 1.040 572 V CA 0.269 62.654 62.300 0.142 0.000 1.149 572 V CB 0.245 32.059 31.823 -0.015 0.000 0.914 572 V HN 0.662 nan 8.190 nan 0.000 0.487 573 N N 4.238 122.973 118.700 0.058 0.000 2.968 573 N HA 0.347 5.088 4.740 0.001 0.000 0.271 573 N C 0.133 175.671 175.510 0.046 0.000 1.174 573 N CA 0.004 53.087 53.050 0.056 0.000 1.096 573 N CB 0.305 38.812 38.487 0.033 0.000 1.403 573 N HN 0.860 nan 8.380 nan 0.000 0.522 574 A N 2.583 125.435 122.820 0.053 0.000 2.498 574 A HA 0.201 4.522 4.320 0.001 0.000 0.239 574 A C -1.001 176.606 177.584 0.038 0.000 1.068 574 A CA -0.753 51.304 52.037 0.034 0.000 0.766 574 A CB 0.060 19.080 19.000 0.033 0.000 1.003 574 A HN 0.615 nan 8.150 nan 0.000 0.497 575 P HA 0.093 nan 4.420 nan 0.000 0.257 575 P C -0.032 177.279 177.300 0.018 0.000 1.325 575 P CA 0.126 63.239 63.100 0.021 0.000 0.850 575 P CB 0.206 31.921 31.700 0.024 0.000 1.324 576 E N -0.502 119.715 120.200 0.028 0.000 2.391 576 E HA 0.132 4.483 4.350 0.001 0.000 0.255 576 E C 0.534 177.140 176.600 0.010 0.000 1.187 576 E CA -0.451 55.970 56.400 0.035 0.000 0.941 576 E CB 1.201 30.929 29.700 0.047 0.000 1.010 576 E HN -0.208 nan 8.360 nan 0.000 0.458 577 V N 0.159 120.086 119.914 0.022 0.000 3.528 577 V HA 0.351 4.472 4.120 0.001 0.000 0.294 577 V C -0.395 175.711 176.094 0.021 0.000 1.404 577 V CA 0.695 62.988 62.300 -0.012 0.000 1.065 577 V CB 0.400 32.194 31.823 -0.049 0.000 0.904 577 V HN 0.663 nan 8.190 nan 0.000 0.435 578 A N 0.005 122.861 122.820 0.059 0.000 2.610 578 A HA 0.824 5.145 4.320 0.001 0.000 0.291 578 A C -1.687 175.764 177.584 -0.221 0.000 1.086 578 A CA -0.372 51.696 52.037 0.050 0.000 0.677 578 A CB 1.931 21.099 19.000 0.280 0.000 1.278 578 A HN 0.181 nan 8.150 nan 0.000 0.414 579 I N 0.500 120.888 120.570 -0.304 0.000 2.775 579 I HA 0.533 4.704 4.170 0.001 0.000 0.295 579 I C -1.934 173.979 176.117 -0.340 0.000 1.287 579 I CA -0.826 60.188 61.300 -0.477 0.000 1.029 579 I CB 1.565 39.439 38.000 -0.210 0.000 1.282 579 I HN 0.714 nan 8.210 nan 0.000 0.426 580 L N 7.048 128.090 121.223 -0.302 0.000 2.287 580 L HA 0.667 5.007 4.340 0.001 0.000 0.287 580 L C -0.015 176.842 176.870 -0.021 0.000 1.022 580 L CA -0.267 54.551 54.840 -0.037 0.000 0.814 580 L CB 1.280 43.451 42.059 0.187 0.000 1.217 580 L HN 0.845 nan 8.230 nan 0.000 0.420 581 G N 4.174 112.910 108.800 -0.106 0.000 2.367 581 G HA2 0.542 4.503 3.960 0.001 0.000 0.314 581 G HA3 0.542 4.503 3.960 0.001 0.000 0.314 581 G C -1.088 173.906 174.900 0.157 0.000 1.130 581 G CA -0.297 44.768 45.100 -0.059 0.000 0.864 581 G HN 0.406 nan 8.290 nan 0.000 0.486 582 V N 1.436 121.565 119.914 0.359 0.000 2.531 582 V HA 0.585 4.706 4.120 0.001 0.000 0.301 582 V C 0.003 176.294 176.094 0.328 0.000 1.034 582 V CA -0.555 61.913 62.300 0.281 0.000 0.865 582 V CB 1.459 33.408 31.823 0.211 0.000 0.995 582 V HN 0.841 nan 8.190 nan 0.000 0.424 583 S N 2.439 118.298 115.700 0.265 0.000 2.786 583 S HA 0.518 4.988 4.470 0.001 0.000 0.302 583 S C -0.307 174.367 174.600 0.124 0.000 1.080 583 S CA -0.856 57.461 58.200 0.195 0.000 0.925 583 S CB 1.139 64.468 63.200 0.215 0.000 1.325 583 S HN 0.662 nan 8.310 nan 0.000 0.576 584 K N 1.285 121.733 120.400 0.080 0.000 2.322 584 K HA 0.455 4.776 4.320 0.001 0.000 0.283 584 K C -0.351 176.285 176.600 0.059 0.000 1.042 584 K CA -0.264 56.058 56.287 0.058 0.000 0.958 584 K CB 0.530 33.047 32.500 0.028 0.000 0.984 584 K HN 0.646 nan 8.250 nan 0.000 0.473 585 A N 3.066 125.921 122.820 0.057 0.000 2.401 585 A HA 0.312 4.633 4.320 0.001 0.000 0.259 585 A C -0.591 177.016 177.584 0.038 0.000 1.103 585 A CA -0.164 51.904 52.037 0.051 0.000 0.789 585 A CB 0.469 19.500 19.000 0.051 0.000 1.035 585 A HN 0.701 nan 8.150 nan 0.000 0.491 586 S N 1.059 116.780 115.700 0.035 0.000 2.599 586 S HA 0.601 5.072 4.470 0.001 0.000 0.287 586 S C -0.416 174.200 174.600 0.027 0.000 1.105 586 S CA -0.628 57.587 58.200 0.025 0.000 0.899 586 S CB 1.453 64.665 63.200 0.020 0.000 1.100 586 S HN 0.761 nan 8.310 nan 0.000 0.482 587 M N 2.761 122.374 119.600 0.021 0.000 2.211 587 M HA 0.311 4.792 4.480 0.001 0.000 0.356 587 M C -0.754 175.559 176.300 0.021 0.000 1.216 587 M CA 0.691 56.005 55.300 0.023 0.000 1.134 587 M CB 0.210 32.822 32.600 0.019 0.000 1.564 587 M HN 0.523 nan 8.290 nan 0.000 0.463 588 Q N 5.611 125.429 119.800 0.029 0.000 2.377 588 Q HA 0.510 4.851 4.340 0.001 0.000 0.279 588 Q C -2.724 173.304 176.000 0.046 0.000 1.049 588 Q CA -1.776 54.042 55.803 0.025 0.000 0.825 588 Q CB 2.154 30.911 28.738 0.033 0.000 1.401 588 Q HN 0.454 nan 8.270 nan 0.000 0.404 589 P HA 0.243 nan 4.420 nan 0.000 0.282 589 P C -0.703 176.728 177.300 0.219 0.000 1.262 589 P CA -0.244 62.906 63.100 0.084 0.000 0.773 589 P CB 1.023 32.655 31.700 -0.113 0.000 0.879 590 V N 4.829 124.958 119.914 0.359 0.000 2.531 590 V HA 0.249 4.370 4.120 0.001 0.000 0.301 590 V C -0.039 176.332 176.094 0.460 0.000 1.034 590 V CA -0.858 61.676 62.300 0.390 0.000 0.865 590 V CB 2.354 34.298 31.823 0.202 0.000 0.995 590 V HN 0.683 nan 8.190 nan 0.000 0.424 591 W N 5.824 127.255 121.300 0.218 0.000 2.308 591 W HA 0.146 4.807 4.660 0.001 0.000 0.324 591 W C 0.270 176.734 176.519 -0.091 0.000 1.387 591 W CA 0.029 57.278 57.345 -0.160 0.000 1.250 591 W CB 1.146 30.483 29.460 -0.206 0.000 1.257 591 W HN 0.898 nan 8.180 nan 0.000 0.554 592 D N 3.206 123.205 120.400 -0.669 0.000 2.402 592 D HA 0.172 4.813 4.640 0.001 0.000 0.216 592 D C 1.355 177.260 176.300 -0.659 0.000 1.128 592 D CA 0.379 54.082 54.000 -0.495 0.000 0.833 592 D CB 0.208 40.803 40.800 -0.342 0.000 0.971 592 D HN 0.698 nan 8.370 nan 0.000 0.503 593 G N 0.591 108.678 108.800 -1.187 0.000 2.279 593 G HA2 -0.280 3.680 3.960 0.001 0.000 0.223 593 G HA3 -0.280 3.680 3.960 0.001 0.000 0.223 593 G C 1.169 175.631 174.900 -0.730 0.000 1.015 593 G CA 0.300 45.056 45.100 -0.572 0.000 0.621 593 G HN 0.348 nan 8.290 nan 0.000 0.506 594 K N -0.451 119.247 120.400 -1.169 0.000 2.567 594 K HA 0.665 4.986 4.320 0.001 0.000 0.199 594 K C 0.729 176.777 176.600 -0.921 0.000 1.412 594 K CA 1.032 56.857 56.287 -0.770 0.000 1.020 594 K CB 1.404 33.665 32.500 -0.398 0.000 1.487 594 K HN 1.085 nan 8.250 nan 0.000 0.531 595 A N 0.588 122.771 122.820 -1.063 0.000 2.588 595 A HA 0.691 5.011 4.320 0.001 0.000 0.290 595 A C -1.648 175.620 177.584 -0.527 0.000 1.136 595 A CA -0.647 51.050 52.037 -0.567 0.000 0.681 595 A CB 0.536 19.414 19.000 -0.203 0.000 1.282 595 A HN 0.006 nan 8.150 nan 0.000 0.421 596 F N 0.534 120.511 119.950 0.045 0.000 2.394 596 F HA 0.630 5.157 4.527 0.000 0.000 0.340 596 F C 0.580 176.395 175.800 0.024 0.000 1.105 596 F CA 0.199 58.268 58.000 0.115 0.000 1.124 596 F CB 1.811 40.926 39.000 0.192 0.000 1.145 596 F HN 0.484 nan 8.300 nan 0.000 0.505 597 Q N 4.750 124.663 119.800 0.189 0.000 2.337 597 Q HA 0.425 4.766 4.340 0.001 0.000 0.266 597 Q C -2.610 173.458 176.000 0.113 0.000 1.023 597 Q CA -2.547 53.313 55.803 0.096 0.000 0.829 597 Q CB 2.030 30.785 28.738 0.028 0.000 1.306 597 Q HN 0.157 nan 8.270 nan 0.000 0.449 598 P HA 0.235 nan 4.420 nan 0.000 0.276 598 P C -0.826 176.506 177.300 0.053 0.000 1.243 598 P CA -0.245 62.893 63.100 0.063 0.000 0.768 598 P CB 0.878 32.605 31.700 0.045 0.000 0.856 599 R N 2.495 123.028 120.500 0.056 0.000 2.673 599 R HA 0.423 4.764 4.340 0.001 0.000 0.281 599 R C -0.719 175.608 176.300 0.045 0.000 0.991 599 R CA -1.290 54.840 56.100 0.049 0.000 0.896 599 R CB 1.979 32.315 30.300 0.061 0.000 1.201 599 R HN 0.425 nan 8.270 nan 0.000 0.457 600 L N 3.642 124.888 121.223 0.039 0.000 2.315 600 L HA 0.331 4.672 4.340 0.001 0.000 0.283 600 L C -0.533 176.363 176.870 0.043 0.000 1.089 600 L CA 0.462 55.325 54.840 0.038 0.000 0.833 600 L CB 0.424 42.504 42.059 0.036 0.000 1.170 600 L HN 0.410 nan 8.230 nan 0.000 0.442 601 M N 6.214 125.842 119.600 0.046 0.000 2.268 601 M HA 0.331 4.812 4.480 0.001 0.000 0.344 601 M C -0.881 175.453 176.300 0.057 0.000 1.106 601 M CA -0.682 54.649 55.300 0.052 0.000 1.010 601 M CB 1.478 34.110 32.600 0.053 0.000 1.649 601 M HN 0.512 nan 8.290 nan 0.000 0.443 602 L N 6.934 128.195 121.223 0.064 0.000 2.282 602 L HA 0.616 4.957 4.340 0.001 0.000 0.288 602 L C -2.518 174.408 176.870 0.092 0.000 1.033 602 L CA -1.406 53.479 54.840 0.076 0.000 0.807 602 L CB 1.471 43.574 42.059 0.074 0.000 1.209 602 L HN 0.349 nan 8.230 nan 0.000 0.423 603 P HA 0.393 nan 4.420 nan 0.000 0.287 603 P C -1.329 176.068 177.300 0.163 0.000 1.281 603 P CA -0.099 63.082 63.100 0.136 0.000 0.781 603 P CB 0.929 32.710 31.700 0.136 0.000 0.903 604 L N 2.083 123.406 121.223 0.166 0.000 2.346 604 L HA 0.615 4.956 4.340 0.001 0.000 0.274 604 L C 0.010 176.964 176.870 0.139 0.000 1.007 604 L CA -0.385 54.543 54.840 0.147 0.000 0.818 604 L CB 1.990 44.128 42.059 0.132 0.000 1.284 604 L HN 0.194 nan 8.230 nan 0.000 0.424 605 S N 3.221 118.938 115.700 0.029 0.000 2.746 605 S HA 0.401 4.872 4.470 0.001 0.000 0.273 605 S C -0.811 173.671 174.600 -0.197 0.000 1.172 605 S CA -0.395 57.723 58.200 -0.137 0.000 1.116 605 S CB 1.308 64.374 63.200 -0.223 0.000 1.057 605 S HN 0.419 nan 8.310 nan 0.000 0.483 606 L N 3.829 124.966 121.223 -0.142 0.000 2.268 606 L HA 0.522 4.863 4.340 0.001 0.000 0.289 606 L C -0.131 176.702 176.870 -0.061 0.000 1.064 606 L CA 0.383 55.197 54.840 -0.044 0.000 0.824 606 L CB 0.553 42.655 42.059 0.071 0.000 1.202 606 L HN 0.473 nan 8.230 nan 0.000 0.433 607 S N 4.598 120.241 115.700 -0.095 0.000 2.562 607 S HA 0.619 5.090 4.470 0.001 0.000 0.275 607 S C -0.887 173.734 174.600 0.035 0.000 1.281 607 S CA -0.233 57.918 58.200 -0.082 0.000 1.045 607 S CB 0.733 63.915 63.200 -0.030 0.000 0.962 607 S HN 0.588 nan 8.310 nan 0.000 0.503 608 Y N -0.984 119.256 120.300 -0.100 0.000 2.615 608 Y HA 0.596 5.147 4.550 0.001 0.000 0.341 608 Y C -0.884 174.901 175.900 -0.193 0.000 1.089 608 Y CA -1.602 56.422 58.100 -0.126 0.000 1.049 608 Y CB 0.636 39.041 38.460 -0.091 0.000 1.296 608 Y HN 0.402 nan 8.280 nan 0.000 0.470 609 D N 1.131 121.532 120.400 0.001 0.000 2.374 609 D HA 0.036 4.677 4.640 0.001 0.000 0.240 609 D C 0.552 176.909 176.300 0.094 0.000 1.229 609 D CA 0.377 54.324 54.000 -0.088 0.000 0.895 609 D CB 0.219 40.961 40.800 -0.097 0.000 1.046 609 D HN 0.815 nan 8.370 nan 0.000 0.498 610 H N 4.602 123.642 119.070 -0.050 0.000 2.545 610 H HA 0.060 4.616 4.556 0.001 0.000 0.282 610 H C 1.365 176.688 175.328 -0.009 0.000 1.020 610 H CA 0.943 57.023 56.048 0.053 0.000 1.243 610 H CB 0.382 30.126 29.762 -0.030 0.000 1.377 610 H HN 0.438 nan 8.280 nan 0.000 0.581 611 R N -0.942 119.577 120.500 0.033 0.000 2.115 611 R HA -0.040 4.301 4.340 0.001 0.000 0.230 611 R C 2.009 178.292 176.300 -0.028 0.000 1.111 611 R CA 1.375 57.451 56.100 -0.039 0.000 0.976 611 R CB 0.292 30.556 30.300 -0.060 0.000 0.870 611 R HN 0.156 nan 8.270 nan 0.000 0.445 612 V N 0.121 120.020 119.914 -0.025 0.000 2.922 612 V HA 0.150 4.271 4.120 0.001 0.000 0.242 612 V C 0.819 176.844 176.094 -0.115 0.000 1.094 612 V CA 0.585 62.839 62.300 -0.077 0.000 1.106 612 V CB 0.312 32.074 31.823 -0.102 0.000 0.799 612 V HN 0.081 nan 8.190 nan 0.000 0.474 613 I N 2.433 122.950 120.570 -0.088 0.000 2.433 613 I HA 0.326 4.497 4.170 0.001 0.000 0.292 613 I C -0.291 175.796 176.117 -0.049 0.000 1.001 613 I CA -0.392 60.763 61.300 -0.242 0.000 1.119 613 I CB 1.642 39.309 38.000 -0.555 0.000 1.289 613 I HN 0.358 nan 8.210 nan 0.000 0.438 614 N N 4.608 123.267 118.700 -0.069 0.000 2.458 614 N HA 0.210 4.951 4.740 0.001 0.000 0.271 614 N C 0.902 176.348 175.510 -0.108 0.000 1.210 614 N CA -0.363 52.727 53.050 0.068 0.000 0.978 614 N CB 1.291 39.828 38.487 0.084 0.000 1.206 614 N HN 0.656 nan 8.380 nan 0.000 0.536 615 G N 0.026 108.816 108.800 -0.017 0.000 2.446 615 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 615 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 615 G C 1.447 176.329 174.900 -0.030 0.000 1.168 615 G CA 1.399 46.488 45.100 -0.019 0.000 0.771 615 G HN 0.767 nan 8.290 nan 0.000 0.551 616 A N 0.960 123.781 122.820 0.002 0.000 1.972 616 A HA 0.314 4.635 4.320 0.001 0.000 0.219 616 A C 2.776 180.368 177.584 0.012 0.000 1.169 616 A CA 2.120 54.165 52.037 0.013 0.000 0.635 616 A CB -0.625 18.389 19.000 0.023 0.000 0.810 616 A HN 0.770 nan 8.150 nan 0.000 0.446 617 A N -0.119 122.697 122.820 -0.005 0.000 1.898 617 A HA 0.205 4.526 4.320 0.001 0.000 0.216 617 A C 2.476 180.169 177.584 0.181 0.000 1.181 617 A CA 1.879 53.964 52.037 0.080 0.000 0.620 617 A CB -0.921 18.088 19.000 0.015 0.000 0.819 617 A HN 1.003 nan 8.150 nan 0.000 0.442 618 A N -0.206 122.601 122.820 -0.022 0.000 1.930 618 A HA 0.215 4.536 4.320 0.001 0.000 0.217 618 A C 2.424 180.021 177.584 0.020 0.000 1.175 618 A CA 1.842 53.840 52.037 -0.064 0.000 0.627 618 A CB -0.842 17.743 19.000 -0.691 0.000 0.815 618 A HN 1.018 nan 8.150 nan 0.000 0.443 619 A N -0.620 122.213 122.820 0.022 0.000 2.015 619 A HA -0.080 4.241 4.320 0.001 0.000 0.219 619 A C 2.200 179.816 177.584 0.053 0.000 1.163 619 A CA 1.464 53.531 52.037 0.051 0.000 0.646 619 A CB -0.401 18.628 19.000 0.049 0.000 0.806 619 A HN 0.536 nan 8.150 nan 0.000 0.448 620 R N -1.851 118.683 120.500 0.056 0.000 2.073 620 R HA -0.053 4.288 4.340 0.001 0.000 0.229 620 R C 1.910 178.219 176.300 0.016 0.000 1.120 620 R CA 1.374 57.497 56.100 0.039 0.000 0.967 620 R CB -0.377 29.956 30.300 0.055 0.000 0.862 620 R HN 0.483 nan 8.270 nan 0.000 0.436 621 F N 1.365 121.216 119.950 -0.165 0.000 2.095 621 F HA -0.247 4.280 4.527 0.001 0.000 0.298 621 F C 2.325 178.008 175.800 -0.195 0.000 1.104 621 F CA 2.361 60.166 58.000 -0.324 0.000 1.232 621 F CB -0.445 38.112 39.000 -0.738 0.000 0.987 621 F HN 0.103 nan 8.300 nan 0.000 0.475 622 T N -1.904 112.727 114.554 0.128 0.000 2.904 622 T HA -0.141 4.210 4.350 0.001 0.000 0.267 622 T C 2.092 176.790 174.700 -0.004 0.000 1.059 622 T CA 1.004 63.153 62.100 0.081 0.000 1.137 622 T CB -0.407 68.533 68.868 0.119 0.000 0.879 622 T HN 0.186 nan 8.240 nan 0.000 0.467 623 K N 0.937 121.333 120.400 -0.007 0.000 2.002 623 K HA -0.078 4.242 4.320 0.001 0.000 0.209 623 K C 2.640 179.200 176.600 -0.066 0.000 1.048 623 K CA 0.936 57.212 56.287 -0.018 0.000 0.930 623 K CB -0.124 32.373 32.500 -0.004 0.000 0.714 623 K HN 0.169 nan 8.250 nan 0.000 0.438 624 R N 0.800 121.226 120.500 -0.124 0.000 2.081 624 R HA -0.129 4.211 4.340 0.001 0.000 0.235 624 R C 2.344 178.529 176.300 -0.193 0.000 1.131 624 R CA 0.760 56.765 56.100 -0.157 0.000 0.960 624 R CB -0.974 29.198 30.300 -0.214 0.000 0.856 624 R HN 0.218 nan 8.270 nan 0.000 0.436 625 L N 0.504 121.562 121.223 -0.276 0.000 2.046 625 L HA -0.025 4.315 4.340 0.001 0.000 0.208 625 L C 2.097 178.900 176.870 -0.111 0.000 1.077 625 L CA 2.188 56.887 54.840 -0.235 0.000 0.747 625 L CB -1.089 40.816 42.059 -0.257 0.000 0.896 625 L HN 0.226 nan 8.230 nan 0.000 0.432 626 G N -1.291 107.470 108.800 -0.066 0.000 2.422 626 G HA2 -0.244 3.717 3.960 0.001 0.000 0.218 626 G HA3 -0.244 3.717 3.960 0.001 0.000 0.218 626 G C 1.239 176.116 174.900 -0.039 0.000 1.146 626 G CA 0.821 45.905 45.100 -0.026 0.000 0.769 626 G HN 0.423 nan 8.290 nan 0.000 0.547 627 D N 0.491 120.857 120.400 -0.057 0.000 2.123 627 D HA -0.025 4.616 4.640 0.001 0.000 0.200 627 D C 2.652 178.902 176.300 -0.084 0.000 0.976 627 D CA 0.385 54.349 54.000 -0.060 0.000 0.831 627 D CB -0.204 40.559 40.800 -0.061 0.000 0.974 627 D HN 0.291 nan 8.370 nan 0.000 0.469 628 L N 0.281 121.437 121.223 -0.112 0.000 2.093 628 L HA -0.064 4.277 4.340 0.001 0.000 0.208 628 L C 2.418 179.217 176.870 -0.118 0.000 1.085 628 L CA 0.570 55.322 54.840 -0.146 0.000 0.755 628 L CB -0.271 41.678 42.059 -0.184 0.000 0.904 628 L HN 0.018 nan 8.230 nan 0.000 0.435 629 L N -0.524 120.650 121.223 -0.082 0.000 2.291 629 L HA -0.095 4.246 4.340 0.001 0.000 0.214 629 L C 2.720 179.564 176.870 -0.045 0.000 1.120 629 L CA 0.643 55.451 54.840 -0.053 0.000 0.799 629 L CB -0.597 41.450 42.059 -0.021 0.000 0.925 629 L HN 0.223 nan 8.230 nan 0.000 0.446 630 A N -1.194 121.598 122.820 -0.047 0.000 1.930 630 A HA -0.110 4.210 4.320 0.001 0.000 0.215 630 A C 0.781 178.331 177.584 -0.057 0.000 1.176 630 A CA 1.029 53.044 52.037 -0.036 0.000 0.632 630 A CB 0.010 18.993 19.000 -0.028 0.000 0.819 630 A HN 0.279 nan 8.150 nan 0.000 0.445 631 D N -1.128 119.222 120.400 -0.083 0.000 2.346 631 D HA 0.294 4.935 4.640 0.001 0.000 0.255 631 D C 0.122 176.333 176.300 -0.148 0.000 1.276 631 D CA -0.496 53.440 54.000 -0.107 0.000 0.941 631 D CB 0.665 41.408 40.800 -0.095 0.000 1.199 631 D HN 0.018 nan 8.370 nan 0.000 0.537 632 I N 2.936 123.402 120.570 -0.174 0.000 2.916 632 I HA -0.051 4.120 4.170 0.001 0.000 0.267 632 I C 1.893 177.869 176.117 -0.234 0.000 1.263 632 I CA 1.019 62.192 61.300 -0.210 0.000 1.471 632 I CB 0.028 37.901 38.000 -0.213 0.000 1.089 632 I HN 0.239 nan 8.210 nan 0.000 0.468 633 R N 0.188 120.560 120.500 -0.213 0.000 2.237 633 R HA -0.008 4.333 4.340 0.001 0.000 0.219 633 R C 2.136 178.330 176.300 -0.177 0.000 1.080 633 R CA 0.928 56.916 56.100 -0.187 0.000 0.995 633 R CB -0.446 29.763 30.300 -0.151 0.000 0.875 633 R HN 0.414 nan 8.270 nan 0.000 0.462 634 A N 0.997 123.700 122.820 -0.195 0.000 2.121 634 A HA -0.054 4.266 4.320 0.001 0.000 0.218 634 A C 1.947 179.345 177.584 -0.309 0.000 1.154 634 A CA 0.738 52.656 52.037 -0.198 0.000 0.679 634 A CB -0.336 18.555 19.000 -0.182 0.000 0.795 634 A HN 0.207 nan 8.150 nan 0.000 0.458 635 I N -0.761 119.561 120.570 -0.415 0.000 2.756 635 I HA -0.169 4.001 4.170 0.001 0.000 0.262 635 I C 1.670 177.644 176.117 -0.239 0.000 1.225 635 I CA 0.459 61.412 61.300 -0.578 0.000 1.472 635 I CB 0.019 37.734 38.000 -0.474 0.000 1.094 635 I HN 0.217 nan 8.210 nan 0.000 0.454 636 L N 0.213 121.341 121.223 -0.159 0.000 2.478 636 L HA 0.084 4.425 4.340 0.001 0.000 0.223 636 L C 0.814 177.662 176.870 -0.036 0.000 1.140 636 L CA 1.122 55.915 54.840 -0.078 0.000 0.842 636 L CB -0.782 41.226 42.059 -0.084 0.000 0.953 636 L HN 0.172 nan 8.230 nan 0.000 0.452 637 L N 0.000 121.203 121.223 -0.033 0.000 2.949 637 L HA 0.000 4.341 4.340 0.001 0.000 0.249 637 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 637 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 637 L HN 0.000 nan 8.230 nan 0.000 0.502