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 1ts2_1_C DATA FIRST_RESID 401 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISALD FEIRHQLTQI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN 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 401 S HA 0.000 nan 4.470 nan 0.000 0.327 401 S C 0.000 174.631 174.600 0.051 0.000 1.055 401 S CA 0.000 58.226 58.200 0.043 0.000 1.107 401 S CB 0.000 63.221 63.200 0.035 0.000 0.593 402 T N 1.664 116.253 114.554 0.059 0.000 2.950 402 T HA 0.707 5.057 4.350 0.000 0.000 0.288 402 T C 0.100 174.835 174.700 0.057 0.000 1.035 402 T CA -0.933 61.209 62.100 0.069 0.000 1.028 402 T CB 0.926 69.849 68.868 0.091 0.000 1.109 402 T HN 0.758 nan 8.240 nan 0.000 0.514 403 N N 0.043 118.777 118.700 0.056 0.000 2.408 403 N HA 0.243 4.983 4.740 0.000 0.000 0.260 403 N C 0.078 175.612 175.510 0.040 0.000 1.242 403 N CA -0.572 52.503 53.050 0.043 0.000 0.959 403 N CB 0.212 38.723 38.487 0.039 0.000 1.201 403 N HN 0.491 nan 8.380 nan 0.000 0.511 404 D N -0.912 119.507 120.400 0.030 0.000 2.218 404 D HA -0.161 4.479 4.640 0.000 0.000 0.204 404 D C 1.184 177.495 176.300 0.019 0.000 0.976 404 D CA 1.048 55.064 54.000 0.026 0.000 0.853 404 D CB -0.374 40.438 40.800 0.021 0.000 0.939 404 D HN 0.734 nan 8.370 nan 0.000 0.481 405 N N 0.050 118.759 118.700 0.014 0.000 2.244 405 N HA -0.106 4.635 4.740 0.000 0.000 0.183 405 N C 1.479 176.975 175.510 -0.022 0.000 1.016 405 N CA 0.686 53.736 53.050 -0.002 0.000 0.866 405 N CB 0.020 38.509 38.487 0.003 0.000 0.980 405 N HN -0.013 nan 8.380 nan 0.000 0.430 406 I N 0.828 121.398 120.570 0.001 0.000 2.315 406 I HA -0.156 4.014 4.170 0.000 0.000 0.248 406 I C 1.915 178.017 176.117 -0.024 0.000 1.117 406 I CA 1.096 62.387 61.300 -0.015 0.000 1.404 406 I CB -0.872 37.186 38.000 0.097 0.000 1.071 406 I HN 0.257 nan 8.210 nan 0.000 0.419 407 K N 0.555 120.971 120.400 0.027 0.000 2.097 407 K HA -0.182 4.138 4.320 0.000 0.000 0.206 407 K C 1.706 178.333 176.600 0.046 0.000 1.049 407 K CA 1.376 57.694 56.287 0.051 0.000 0.933 407 K CB -0.085 32.447 32.500 0.055 0.000 0.717 407 K HN 0.227 nan 8.250 nan 0.000 0.442 408 D N 1.105 121.519 120.400 0.022 0.000 2.104 408 D HA -0.145 4.495 4.640 0.000 0.000 0.194 408 D C 1.904 178.240 176.300 0.061 0.000 0.994 408 D CA 1.040 55.063 54.000 0.039 0.000 0.830 408 D CB -0.209 40.593 40.800 0.003 0.000 0.959 408 D HN 0.105 nan 8.370 nan 0.000 0.452 409 L N 0.053 121.244 121.223 -0.053 0.000 2.083 409 L HA -0.158 4.182 4.340 0.000 0.000 0.209 409 L C 2.396 179.301 176.870 0.058 0.000 1.083 409 L CA 0.441 55.221 54.840 -0.100 0.000 0.752 409 L CB -0.365 41.283 42.059 -0.685 0.000 0.899 409 L HN 0.097 nan 8.230 nan 0.000 0.433 410 L N -0.010 121.231 121.223 0.031 0.000 2.046 410 L HA -0.212 4.128 4.340 0.000 0.000 0.208 410 L C 1.989 179.020 176.870 0.269 0.000 1.077 410 L CA 1.909 56.909 54.840 0.267 0.000 0.747 410 L CB -0.662 41.540 42.059 0.239 0.000 0.896 410 L HN 0.149 nan 8.230 nan 0.000 0.432 411 D N -1.303 119.221 120.400 0.207 0.000 2.144 411 D HA -0.249 4.391 4.640 0.000 0.000 0.199 411 D C 1.829 178.268 176.300 0.230 0.000 0.984 411 D CA 1.149 55.265 54.000 0.195 0.000 0.834 411 D CB -0.314 40.581 40.800 0.158 0.000 0.955 411 D HN 0.572 nan 8.370 nan 0.000 0.465 412 W N 0.219 121.551 121.300 0.053 0.000 2.378 412 W HA -0.221 4.439 4.660 -0.000 0.000 0.313 412 W C 1.294 177.823 176.519 0.016 0.000 1.197 412 W CA 0.935 58.255 57.345 -0.042 0.000 1.304 412 W CB -0.381 28.959 29.460 -0.199 0.000 1.148 412 W HN 0.031 nan 8.180 nan 0.000 0.494 413 Y N 1.224 121.790 120.300 0.443 0.000 2.519 413 Y HA -0.129 4.421 4.550 0.000 0.000 0.287 413 Y C 2.898 179.053 175.900 0.424 0.000 1.128 413 Y CA 1.567 59.930 58.100 0.438 0.000 1.282 413 Y CB -0.674 38.063 38.460 0.463 0.000 1.027 413 Y HN -0.078 nan 8.280 nan 0.000 0.551 414 S N -1.024 114.941 115.700 0.442 0.000 2.446 414 S HA -0.024 4.446 4.470 0.000 0.000 0.225 414 S C 1.214 176.039 174.600 0.375 0.000 1.016 414 S CA 0.139 58.558 58.200 0.364 0.000 0.943 414 S CB -0.751 62.593 63.200 0.240 0.000 0.786 414 S HN 0.271 nan 8.310 nan 0.000 0.508 415 S N 1.105 116.952 115.700 0.245 0.000 2.626 415 S HA 0.642 5.112 4.470 0.000 0.000 0.257 415 S C 0.833 175.503 174.600 0.117 0.000 1.288 415 S CA -0.396 57.873 58.200 0.116 0.000 0.980 415 S CB 0.022 63.204 63.200 -0.030 0.000 0.975 415 S HN 0.551 nan 8.310 nan 0.000 0.577 416 G N 0.002 108.771 108.800 -0.051 0.000 2.543 416 G HA2 0.565 4.525 3.960 0.000 0.000 0.267 416 G HA3 0.565 4.525 3.960 0.000 0.000 0.267 416 G C -0.345 174.226 174.900 -0.548 0.000 1.406 416 G CA -0.302 44.702 45.100 -0.160 0.000 1.048 416 G HN 1.199 nan 8.290 nan 0.000 0.548 417 S N -1.111 114.239 115.700 -0.582 0.000 2.634 417 S HA 0.628 5.098 4.470 0.000 0.000 0.296 417 S C -1.649 172.728 174.600 -0.371 0.000 1.104 417 S CA -0.907 56.874 58.200 -0.698 0.000 0.920 417 S CB 2.354 65.067 63.200 -0.811 0.000 1.111 417 S HN 0.364 nan 8.310 nan 0.000 0.493 418 D N 1.281 121.505 120.400 -0.292 0.000 2.168 418 D HA 0.628 5.268 4.640 0.000 0.000 0.246 418 D C -0.815 175.355 176.300 -0.218 0.000 1.050 418 D CA 0.008 53.876 54.000 -0.222 0.000 0.857 418 D CB 1.753 42.525 40.800 -0.048 0.000 1.169 418 D HN 0.551 nan 8.370 nan 0.000 0.453 419 T N 1.783 116.083 114.554 -0.424 0.000 2.848 419 T HA 0.604 4.954 4.350 0.000 0.000 0.285 419 T C -0.798 173.526 174.700 -0.627 0.000 0.995 419 T CA -0.511 61.389 62.100 -0.332 0.000 0.970 419 T CB 0.549 69.261 68.868 -0.261 0.000 0.976 419 T HN 0.108 nan 8.240 nan 0.000 0.441 420 F N 1.593 121.487 119.950 -0.094 0.000 2.574 420 F HA 0.535 5.062 4.527 0.001 0.000 0.313 420 F C 0.444 176.205 175.800 -0.065 0.000 1.130 420 F CA -0.858 57.091 58.000 -0.086 0.000 0.936 420 F CB 2.298 41.236 39.000 -0.104 0.000 1.219 420 F HN 0.546 nan 8.300 nan 0.000 0.445 421 T N -1.080 113.536 114.554 0.103 0.000 2.885 421 T HA 0.429 4.779 4.350 0.000 0.000 0.285 421 T C -0.078 174.644 174.700 0.038 0.000 1.019 421 T CA -0.879 61.248 62.100 0.045 0.000 1.010 421 T CB 1.530 70.402 68.868 0.007 0.000 1.022 421 T HN 0.675 nan 8.240 nan 0.000 0.466 422 N N 0.649 119.353 118.700 0.007 0.000 2.740 422 N HA -0.168 4.572 4.740 0.000 0.000 0.248 422 N C -0.285 175.216 175.510 -0.015 0.000 1.062 422 N CA 0.764 53.807 53.050 -0.010 0.000 0.704 422 N CB -1.115 37.370 38.487 -0.004 0.000 0.968 422 N HN 0.701 nan 8.380 nan 0.000 0.547 423 S N 0.066 115.752 115.700 -0.024 0.000 2.624 423 S HA 0.215 4.685 4.470 0.000 0.000 0.263 423 S C 0.268 174.829 174.600 -0.066 0.000 1.287 423 S CA -0.460 57.714 58.200 -0.044 0.000 0.990 423 S CB 1.561 64.723 63.200 -0.064 0.000 0.950 423 S HN 0.308 nan 8.310 nan 0.000 0.561 424 E N 0.685 120.847 120.200 -0.063 0.000 2.199 424 E HA 0.399 4.749 4.350 0.000 0.000 0.269 424 E C -1.410 175.156 176.600 -0.057 0.000 0.899 424 E CA -0.649 55.717 56.400 -0.057 0.000 0.772 424 E CB 1.184 30.862 29.700 -0.037 0.000 1.155 424 E HN 0.319 nan 8.360 nan 0.000 0.408 425 V N 6.546 126.429 119.914 -0.052 0.000 2.470 425 V HA 0.012 4.132 4.120 0.000 0.000 0.276 425 V C 1.167 177.253 176.094 -0.012 0.000 1.040 425 V CA 0.378 62.660 62.300 -0.029 0.000 1.008 425 V CB 0.728 32.549 31.823 -0.002 0.000 0.990 425 V HN 0.798 nan 8.190 nan 0.000 0.477 426 L N 2.714 123.929 121.223 -0.013 0.000 2.316 426 L HA 0.363 4.703 4.340 0.000 0.000 0.207 426 L C 0.534 177.405 176.870 0.001 0.000 1.070 426 L CA 0.634 55.468 54.840 -0.010 0.000 0.820 426 L CB 0.233 42.281 42.059 -0.019 0.000 0.992 426 L HN 0.692 nan 8.230 nan 0.000 0.466 427 D N -1.186 119.219 120.400 0.008 0.000 2.655 427 D HA 0.273 4.913 4.640 0.000 0.000 0.229 427 D C -1.406 174.910 176.300 0.026 0.000 1.229 427 D CA -0.475 53.534 54.000 0.015 0.000 0.807 427 D CB 1.507 42.313 40.800 0.010 0.000 1.514 427 D HN -0.186 nan 8.370 nan 0.000 0.444 428 N N 1.466 120.181 118.700 0.025 0.000 2.581 428 N HA 0.376 5.116 4.740 0.000 0.000 0.279 428 N C -1.642 173.877 175.510 0.015 0.000 1.124 428 N CA -0.381 52.684 53.050 0.026 0.000 0.833 428 N CB 1.243 39.745 38.487 0.026 0.000 1.338 428 N HN 0.391 nan 8.380 nan 0.000 0.533 429 S N 1.903 117.617 115.700 0.023 0.000 2.798 429 S HA 0.597 5.067 4.470 0.000 0.000 0.312 429 S C -0.267 174.345 174.600 0.019 0.000 1.122 429 S CA -0.866 57.344 58.200 0.017 0.000 0.949 429 S CB 0.987 64.200 63.200 0.020 0.000 1.235 429 S HN 0.386 nan 8.310 nan 0.000 0.552 430 L N 1.739 122.971 121.223 0.014 0.000 2.534 430 L HA 0.476 4.816 4.340 0.000 0.000 0.271 430 L C 1.304 178.197 176.870 0.040 0.000 1.178 430 L CA 2.018 56.867 54.840 0.015 0.000 0.907 430 L CB -0.536 41.527 42.059 0.006 0.000 1.164 430 L HN 1.283 nan 8.230 nan 0.000 0.482 431 G N 2.582 111.418 108.800 0.060 0.000 2.162 431 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 431 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 431 G C 0.169 175.174 174.900 0.174 0.000 0.976 431 G CA 0.546 45.711 45.100 0.108 0.000 0.655 431 G HN 1.437 nan 8.290 nan 0.000 0.533 432 S N -1.757 114.062 115.700 0.199 0.000 2.636 432 S HA 0.842 5.312 4.470 0.000 0.000 0.268 432 S C -0.976 173.761 174.600 0.227 0.000 1.159 432 S CA -0.468 57.880 58.200 0.246 0.000 0.815 432 S CB 2.079 65.348 63.200 0.116 0.000 1.130 432 S HN 0.747 nan 8.310 nan 0.000 0.471 433 M N 0.984 120.722 119.600 0.231 0.000 2.470 433 M HA 0.497 4.977 4.480 0.000 0.000 0.285 433 M C -1.058 175.294 176.300 0.087 0.000 1.213 433 M CA -0.398 54.995 55.300 0.154 0.000 0.901 433 M CB 2.969 35.693 32.600 0.206 0.000 1.718 433 M HN 0.836 nan 8.290 nan 0.000 0.469 434 R N 2.925 123.448 120.500 0.039 0.000 2.343 434 R HA 0.793 5.133 4.340 0.000 0.000 0.320 434 R C -1.879 174.410 176.300 -0.019 0.000 0.956 434 R CA -0.256 55.842 56.100 -0.004 0.000 0.836 434 R CB 0.931 31.224 30.300 -0.011 0.000 1.151 434 R HN 0.734 nan 8.270 nan 0.000 0.450 435 I N 3.254 123.795 120.570 -0.048 0.000 2.608 435 I HA 0.338 4.508 4.170 0.000 0.000 0.295 435 I C -0.611 175.448 176.117 -0.098 0.000 1.049 435 I CA -0.971 60.289 61.300 -0.068 0.000 1.063 435 I CB 2.407 40.364 38.000 -0.071 0.000 1.248 435 I HN 0.472 nan 8.210 nan 0.000 0.424 436 K N 5.106 125.453 120.400 -0.087 0.000 2.265 436 K HA 0.400 4.720 4.320 0.000 0.000 0.267 436 K C -0.885 175.655 176.600 -0.100 0.000 0.994 436 K CA -0.619 55.616 56.287 -0.087 0.000 0.860 436 K CB 0.867 33.334 32.500 -0.056 0.000 1.099 436 K HN 0.516 nan 8.250 nan 0.000 0.448 437 N N 1.576 120.196 118.700 -0.134 0.000 2.495 437 N HA 0.011 4.751 4.740 0.000 0.000 0.280 437 N C 1.077 176.573 175.510 -0.024 0.000 1.168 437 N CA -0.046 52.933 53.050 -0.119 0.000 0.978 437 N CB 1.621 39.915 38.487 -0.321 0.000 1.191 437 N HN 0.723 nan 8.380 nan 0.000 0.497 438 T N -2.221 112.350 114.554 0.029 0.000 2.822 438 T HA -0.229 4.121 4.350 0.000 0.000 0.270 438 T C 0.904 175.624 174.700 0.033 0.000 1.064 438 T CA 1.492 63.611 62.100 0.031 0.000 1.131 438 T CB -0.271 68.621 68.868 0.039 0.000 0.858 438 T HN 0.621 nan 8.240 nan 0.000 0.483 439 D N 0.933 121.371 120.400 0.063 0.000 2.363 439 D HA 0.230 4.870 4.640 0.000 0.000 0.226 439 D C 1.677 177.986 176.300 0.015 0.000 1.020 439 D CA 0.680 54.709 54.000 0.048 0.000 0.892 439 D CB -0.742 40.112 40.800 0.089 0.000 0.900 439 D HN 0.665 nan 8.370 nan 0.000 0.531 440 G N -0.073 108.728 108.800 0.003 0.000 2.213 440 G HA2 -0.275 3.685 3.960 0.000 0.000 0.236 440 G HA3 -0.275 3.685 3.960 0.000 0.000 0.236 440 G C 0.446 175.335 174.900 -0.018 0.000 0.991 440 G CA 0.307 45.400 45.100 -0.012 0.000 0.629 440 G HN 0.818 nan 8.290 nan 0.000 0.517 441 S N 0.727 116.420 115.700 -0.011 0.000 2.593 441 S HA 0.725 5.195 4.470 0.000 0.000 0.269 441 S C 0.255 174.817 174.600 -0.064 0.000 1.334 441 S CA -0.500 57.700 58.200 -0.001 0.000 1.015 441 S CB 1.582 64.854 63.200 0.119 0.000 0.912 441 S HN 0.494 nan 8.310 nan 0.000 0.541 442 I N 1.571 122.083 120.570 -0.096 0.000 2.441 442 I HA 0.395 4.565 4.170 0.000 0.000 0.295 442 I C -0.033 175.989 176.117 -0.158 0.000 0.994 442 I CA -0.477 60.744 61.300 -0.132 0.000 1.144 442 I CB 1.437 39.353 38.000 -0.140 0.000 1.314 442 I HN 0.661 nan 8.210 nan 0.000 0.445 443 S N 6.633 122.236 115.700 -0.163 0.000 2.449 443 S HA 0.608 5.078 4.470 0.000 0.000 0.310 443 S C -0.242 174.267 174.600 -0.150 0.000 1.096 443 S CA -0.557 57.540 58.200 -0.172 0.000 1.095 443 S CB 1.279 64.350 63.200 -0.216 0.000 1.007 443 S HN 0.335 nan 8.310 nan 0.000 0.474 444 L N 4.920 126.030 121.223 -0.189 0.000 2.277 444 L HA 0.536 4.876 4.340 0.000 0.000 0.284 444 L C -0.787 176.052 176.870 -0.051 0.000 1.028 444 L CA -0.267 54.513 54.840 -0.099 0.000 0.835 444 L CB 0.438 42.437 42.059 -0.101 0.000 1.215 444 L HN 0.503 nan 8.230 nan 0.000 0.425 445 I N 5.037 125.593 120.570 -0.024 0.000 2.378 445 I HA 0.404 4.574 4.170 0.000 0.000 0.291 445 I C 0.230 176.236 176.117 -0.186 0.000 0.992 445 I CA -0.713 60.515 61.300 -0.120 0.000 1.154 445 I CB 1.819 39.757 38.000 -0.102 0.000 1.315 445 I HN 0.486 nan 8.210 nan 0.000 0.448 446 I N 1.983 122.363 120.570 -0.316 0.000 2.428 446 I HA 0.505 4.675 4.170 0.000 0.000 0.296 446 I C -1.438 174.322 176.117 -0.596 0.000 0.985 446 I CA -0.225 60.920 61.300 -0.258 0.000 1.260 446 I CB 1.371 39.295 38.000 -0.126 0.000 1.389 446 I HN 0.359 nan 8.210 nan 0.000 0.484 447 F N 5.941 125.861 119.950 -0.050 0.000 2.552 447 F HA 0.416 4.943 4.527 0.000 0.000 0.369 447 F C -1.669 174.115 175.800 -0.026 0.000 1.112 447 F CA -1.532 56.420 58.000 -0.079 0.000 1.129 447 F CB 1.351 40.238 39.000 -0.189 0.000 1.360 447 F HN 0.423 nan 8.300 nan 0.000 0.473 448 P HA -0.016 nan 4.420 nan 0.000 0.245 448 P C 0.283 177.660 177.300 0.127 0.000 1.212 448 P CA 0.452 63.615 63.100 0.105 0.000 0.774 448 P CB 0.644 32.397 31.700 0.089 0.000 0.999 449 S N 1.599 117.405 115.700 0.177 0.000 2.451 449 S HA 0.414 4.885 4.470 0.000 0.000 0.301 449 S C -1.579 173.044 174.600 0.038 0.000 1.116 449 S CA -1.895 56.400 58.200 0.158 0.000 1.093 449 S CB 1.393 64.797 63.200 0.341 0.000 1.017 449 S HN -0.115 nan 8.310 nan 0.000 0.482 450 P HA -0.030 nan 4.420 nan 0.000 0.225 450 P C 0.369 177.518 177.300 -0.252 0.000 1.156 450 P CA 0.896 63.830 63.100 -0.277 0.000 0.787 450 P CB -0.072 31.352 31.700 -0.461 0.000 0.802 451 Y N -1.852 118.536 120.300 0.147 0.000 2.519 451 Y HA 0.053 4.603 4.550 0.000 0.000 0.287 451 Y C 1.220 177.266 175.900 0.244 0.000 1.128 451 Y CA 0.228 58.426 58.100 0.163 0.000 1.282 451 Y CB -0.598 37.956 38.460 0.158 0.000 1.027 451 Y HN -0.076 nan 8.280 nan 0.000 0.551 452 Y N 0.659 121.090 120.300 0.220 0.000 2.787 452 Y HA 0.536 5.086 4.550 0.000 0.000 0.352 452 Y C -0.702 175.267 175.900 0.115 0.000 1.027 452 Y CA -2.184 56.028 58.100 0.187 0.000 1.219 452 Y CB 0.776 39.405 38.460 0.282 0.000 1.110 452 Y HN -0.204 nan 8.280 nan 0.000 0.614 453 S N 7.306 123.043 115.700 0.062 0.000 2.577 453 S HA 0.559 5.029 4.470 0.000 0.000 0.294 453 S C -2.768 171.704 174.600 -0.214 0.000 1.161 453 S CA -1.358 56.763 58.200 -0.131 0.000 1.143 453 S CB 0.034 63.199 63.200 -0.058 0.000 0.991 453 S HN 0.476 nan 8.310 nan 0.000 0.475 454 P HA 0.136 nan 4.420 nan 0.000 0.261 454 P C -0.145 176.984 177.300 -0.285 0.000 1.183 454 P CA 0.056 62.930 63.100 -0.376 0.000 0.761 454 P CB 0.671 32.053 31.700 -0.530 0.000 0.785 455 A N 3.433 126.025 122.820 -0.380 0.000 2.423 455 A HA 0.231 4.551 4.320 0.000 0.000 0.246 455 A C 0.178 177.614 177.584 -0.246 0.000 1.278 455 A CA -0.326 51.548 52.037 -0.271 0.000 0.903 455 A CB -0.683 18.174 19.000 -0.239 0.000 0.997 455 A HN 0.410 nan 8.150 nan 0.000 0.510 456 F N 1.632 121.543 119.950 -0.065 0.000 2.563 456 F HA 0.298 4.825 4.527 -0.000 0.000 0.363 456 F C 1.516 177.294 175.800 -0.036 0.000 1.123 456 F CA 0.859 58.834 58.000 -0.042 0.000 1.307 456 F CB 0.561 39.536 39.000 -0.041 0.000 1.115 456 F HN 0.194 nan 8.300 nan 0.000 0.592 457 T N -0.384 114.272 114.554 0.170 0.000 2.948 457 T HA 0.342 4.692 4.350 0.000 0.000 0.285 457 T C -0.354 174.393 174.700 0.077 0.000 1.019 457 T CA -1.349 60.803 62.100 0.087 0.000 1.013 457 T CB 1.275 70.173 68.868 0.050 0.000 1.117 457 T HN 0.569 nan 8.240 nan 0.000 0.533 458 K N 0.083 120.510 120.400 0.044 0.000 2.530 458 K HA 0.268 4.588 4.320 0.000 0.000 0.280 458 K C 1.441 178.056 176.600 0.024 0.000 1.004 458 K CA 1.464 57.768 56.287 0.027 0.000 1.071 458 K CB -0.695 31.816 32.500 0.017 0.000 0.876 458 K HN 1.099 nan 8.250 nan 0.000 0.487 459 G N 2.722 111.530 108.800 0.013 0.000 2.241 459 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 459 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 459 G C -0.193 174.711 174.900 0.007 0.000 0.998 459 G CA 0.112 45.217 45.100 0.007 0.000 0.621 459 G HN 0.676 nan 8.290 nan 0.000 0.519 460 E N 0.991 121.203 120.200 0.020 0.000 2.390 460 E HA 0.381 4.731 4.350 0.000 0.000 0.261 460 E C -0.010 176.560 176.600 -0.050 0.000 1.076 460 E CA -0.127 56.283 56.400 0.017 0.000 0.905 460 E CB 0.555 30.311 29.700 0.093 0.000 0.984 460 E HN 0.083 nan 8.360 nan 0.000 0.427 461 K N 1.613 121.975 120.400 -0.063 0.000 2.156 461 K HA 0.363 4.683 4.320 0.000 0.000 0.271 461 K C -0.196 176.287 176.600 -0.194 0.000 0.995 461 K CA -0.447 55.782 56.287 -0.096 0.000 0.890 461 K CB 1.406 33.876 32.500 -0.050 0.000 1.073 461 K HN 0.391 nan 8.250 nan 0.000 0.454 462 V N -1.423 118.358 119.914 -0.221 0.000 3.130 462 V HA 0.567 4.687 4.120 0.000 0.000 0.310 462 V C -0.793 175.218 176.094 -0.137 0.000 1.158 462 V CA -1.110 61.008 62.300 -0.302 0.000 1.029 462 V CB 2.420 33.948 31.823 -0.491 0.000 1.057 462 V HN 0.485 nan 8.190 nan 0.000 0.436 463 D N 1.373 121.718 120.400 -0.093 0.000 2.252 463 D HA 0.760 5.401 4.640 0.000 0.000 0.245 463 D C -1.105 175.214 176.300 0.031 0.000 1.009 463 D CA -0.073 53.922 54.000 -0.008 0.000 0.870 463 D CB 2.038 42.843 40.800 0.008 0.000 1.251 463 D HN 0.450 nan 8.370 nan 0.000 0.460 464 L N 2.217 123.486 121.223 0.077 0.000 2.333 464 L HA 0.393 4.733 4.340 0.000 0.000 0.280 464 L C -0.545 176.377 176.870 0.086 0.000 1.004 464 L CA -0.491 54.414 54.840 0.108 0.000 0.820 464 L CB 1.145 43.295 42.059 0.153 0.000 1.247 464 L HN 0.205 nan 8.230 nan 0.000 0.416 465 N N 1.190 119.931 118.700 0.069 0.000 2.690 465 N HA 0.525 5.265 4.740 0.000 0.000 0.255 465 N C -0.664 174.859 175.510 0.022 0.000 1.195 465 N CA -0.317 52.748 53.050 0.025 0.000 0.790 465 N CB 1.734 40.244 38.487 0.039 0.000 1.216 465 N HN 0.595 nan 8.380 nan 0.000 0.528 466 T N -0.439 114.097 114.554 -0.029 0.000 2.669 466 T HA 0.518 4.868 4.350 0.000 0.000 0.283 466 T C -1.585 173.006 174.700 -0.181 0.000 1.019 466 T CA -0.534 61.538 62.100 -0.046 0.000 1.039 466 T CB 0.996 69.860 68.868 -0.008 0.000 1.374 466 T HN -0.056 nan 8.240 nan 0.000 0.523 467 K N 1.880 122.181 120.400 -0.165 0.000 2.422 467 K HA 0.385 4.705 4.320 0.000 0.000 0.251 467 K C -0.470 176.027 176.600 -0.172 0.000 0.933 467 K CA -0.763 55.340 56.287 -0.306 0.000 0.798 467 K CB 2.094 34.358 32.500 -0.394 0.000 1.238 467 K HN 0.774 nan 8.250 nan 0.000 0.428 468 R N 0.183 120.571 120.500 -0.187 0.000 2.441 468 R HA 0.218 4.559 4.340 0.000 0.000 0.284 468 R C 0.535 176.846 176.300 0.018 0.000 1.070 468 R CA -0.058 56.019 56.100 -0.038 0.000 1.047 468 R CB 0.482 30.786 30.300 0.006 0.000 1.016 468 R HN 0.657 nan 8.270 nan 0.000 0.477 469 T N -0.698 113.927 114.554 0.119 0.000 3.037 469 T HA 0.098 4.448 4.350 0.000 0.000 0.251 469 T C 0.251 175.022 174.700 0.117 0.000 1.079 469 T CA 0.178 62.386 62.100 0.179 0.000 1.067 469 T CB -0.076 68.861 68.868 0.114 0.000 0.948 469 T HN 0.778 nan 8.240 nan 0.000 0.496 470 K N -0.206 120.253 120.400 0.097 0.000 2.615 470 K HA 0.458 4.778 4.320 0.000 0.000 0.291 470 K C -1.533 175.125 176.600 0.097 0.000 1.017 470 K CA -1.206 55.106 56.287 0.042 0.000 0.882 470 K CB 1.238 33.683 32.500 -0.092 0.000 1.522 470 K HN -0.084 nan 8.250 nan 0.000 0.412 471 K N 1.265 121.699 120.400 0.056 0.000 2.448 471 K HA 0.094 4.414 4.320 0.000 0.000 0.278 471 K C -0.416 176.257 176.600 0.121 0.000 1.009 471 K CA 0.143 56.474 56.287 0.074 0.000 0.995 471 K CB 0.624 33.147 32.500 0.039 0.000 0.917 471 K HN 0.568 nan 8.250 nan 0.000 0.481 472 S N 2.586 118.316 115.700 0.050 0.000 2.576 472 S HA 0.032 4.502 4.470 0.000 0.000 0.272 472 S C -0.320 174.114 174.600 -0.275 0.000 1.352 472 S CA -0.343 57.749 58.200 -0.179 0.000 1.021 472 S CB 0.774 63.667 63.200 -0.511 0.000 0.887 472 S HN 0.533 nan 8.310 nan 0.000 0.542 473 Q N 0.503 120.047 119.800 -0.426 0.000 2.394 473 Q HA 0.347 4.688 4.340 0.000 0.000 0.273 473 Q C -1.154 174.561 176.000 -0.475 0.000 1.089 473 Q CA -0.645 54.989 55.803 -0.280 0.000 0.812 473 Q CB 1.555 30.307 28.738 0.025 0.000 1.353 473 Q HN 0.662 nan 8.270 nan 0.000 0.438 474 H N 1.573 120.542 119.070 -0.168 0.000 2.594 474 H HA 0.212 4.768 4.556 -0.000 0.000 0.304 474 H C -0.056 175.248 175.328 -0.039 0.000 1.068 474 H CA -0.152 55.861 56.048 -0.060 0.000 1.308 474 H CB 1.184 30.962 29.762 0.028 0.000 1.409 474 H HN 0.669 nan 8.280 nan 0.000 0.460 475 T N -0.384 114.205 114.554 0.059 0.000 2.902 475 T HA 0.101 4.451 4.350 0.000 0.000 0.280 475 T C 1.524 176.253 174.700 0.049 0.000 0.992 475 T CA -0.472 61.651 62.100 0.038 0.000 1.015 475 T CB 1.254 70.125 68.868 0.004 0.000 1.044 475 T HN 0.520 nan 8.240 nan 0.000 0.520 476 S N 0.574 116.293 115.700 0.032 0.000 2.399 476 S HA -0.141 4.329 4.470 0.000 0.000 0.231 476 S C 1.525 176.138 174.600 0.021 0.000 1.022 476 S CA 0.816 59.031 58.200 0.025 0.000 0.983 476 S CB -0.619 62.590 63.200 0.016 0.000 0.803 476 S HN 0.914 nan 8.310 nan 0.000 0.480 477 E N 1.703 121.913 120.200 0.017 0.000 2.485 477 E HA 0.173 4.524 4.350 0.000 0.000 0.194 477 E C 1.189 177.800 176.600 0.019 0.000 1.098 477 E CA 0.453 56.861 56.400 0.013 0.000 0.878 477 E CB -1.004 28.700 29.700 0.006 0.000 0.939 477 E HN 0.665 nan 8.360 nan 0.000 0.503 478 G N 1.589 110.409 108.800 0.033 0.000 2.148 478 G HA2 -0.314 3.646 3.960 0.000 0.000 0.254 478 G HA3 -0.314 3.646 3.960 0.000 0.000 0.254 478 G C 0.381 175.314 174.900 0.056 0.000 0.981 478 G CA 0.776 45.906 45.100 0.049 0.000 0.670 478 G HN 0.631 nan 8.290 nan 0.000 0.528 479 T N -2.441 112.135 114.554 0.036 0.000 2.929 479 T HA 0.608 4.958 4.350 0.000 0.000 0.284 479 T C -0.448 174.261 174.700 0.015 0.000 1.014 479 T CA -0.847 61.265 62.100 0.020 0.000 1.051 479 T CB 2.517 71.372 68.868 -0.021 0.000 1.028 479 T HN 0.708 nan 8.240 nan 0.000 0.485 480 Y N 1.916 122.114 120.300 -0.170 0.000 2.331 480 Y HA 0.624 5.174 4.550 -0.000 0.000 0.338 480 Y C -0.756 174.899 175.900 -0.408 0.000 0.976 480 Y CA -1.288 56.628 58.100 -0.306 0.000 1.137 480 Y CB 0.662 38.931 38.460 -0.317 0.000 1.172 480 Y HN 0.641 nan 8.280 nan 0.000 0.478 481 I N 6.255 126.413 120.570 -0.687 0.000 2.404 481 I HA 0.286 4.456 4.170 0.000 0.000 0.293 481 I C -0.583 174.951 176.117 -0.973 0.000 0.992 481 I CA -0.799 60.070 61.300 -0.719 0.000 1.149 481 I CB 1.141 38.763 38.000 -0.631 0.000 1.315 481 I HN 0.547 nan 8.210 nan 0.000 0.446 482 H N 5.810 124.498 119.070 -0.638 0.000 2.457 482 H HA 0.406 4.962 4.556 0.000 0.000 0.335 482 H C -1.225 173.693 175.328 -0.683 0.000 1.115 482 H CA -0.443 55.307 56.048 -0.498 0.000 1.219 482 H CB 1.668 31.276 29.762 -0.258 0.000 1.471 482 H HN 0.319 nan 8.280 nan 0.000 0.491 483 F N 2.151 122.111 119.950 0.017 0.000 2.375 483 F HA 0.314 4.842 4.527 0.000 0.000 0.361 483 F C 0.473 176.255 175.800 -0.030 0.000 1.117 483 F CA -0.526 57.457 58.000 -0.027 0.000 1.037 483 F CB 1.210 40.184 39.000 -0.044 0.000 1.192 483 F HN 0.357 nan 8.300 nan 0.000 0.452 484 Q N 2.528 122.358 119.800 0.049 0.000 2.552 484 Q HA 0.703 5.043 4.340 0.000 0.000 0.289 484 Q C -1.395 174.537 176.000 -0.113 0.000 1.097 484 Q CA -1.198 54.590 55.803 -0.025 0.000 0.812 484 Q CB 3.570 32.271 28.738 -0.062 0.000 1.460 484 Q HN 0.668 nan 8.270 nan 0.000 0.452 485 I N 0.611 121.084 120.570 -0.162 0.000 2.478 485 I HA 0.457 4.627 4.170 0.000 0.000 0.287 485 I C -0.690 175.249 176.117 -0.296 0.000 1.042 485 I CA 0.119 61.230 61.300 -0.314 0.000 1.067 485 I CB 1.393 39.162 38.000 -0.385 0.000 1.233 485 I HN 0.785 nan 8.210 nan 0.000 0.431 486 S N 4.433 119.794 115.700 -0.566 0.000 3.585 486 S HA -0.123 4.347 4.470 0.000 0.000 0.638 486 S C 0.637 175.291 174.600 0.090 0.000 2.340 486 S CA 1.166 59.210 58.200 -0.261 0.000 2.517 486 S CB -1.163 62.229 63.200 0.321 0.000 0.329 486 S HN 2.503 nan 8.310 nan 0.000 1.795 487 G N -0.985 108.080 108.800 0.442 0.000 2.171 487 G HA2 -0.098 3.862 3.960 0.000 0.000 0.238 487 G HA3 -0.098 3.862 3.960 0.000 0.000 0.238 487 G C -0.149 174.959 174.900 0.347 0.000 1.039 487 G CA 0.175 45.481 45.100 0.343 0.000 0.759 487 G HN 1.472 nan 8.290 nan 0.000 0.501 488 V N 1.348 121.582 119.914 0.534 0.000 2.384 488 V HA 0.854 4.974 4.120 0.000 0.000 0.287 488 V C 0.645 176.946 176.094 0.345 0.000 1.020 488 V CA 0.350 62.864 62.300 0.355 0.000 0.850 488 V CB 1.634 33.675 31.823 0.364 0.000 0.987 488 V HN 0.883 nan 8.190 nan 0.000 0.436 489 T N 1.019 115.672 114.554 0.166 0.000 2.864 489 T HA 0.539 4.890 4.350 0.000 0.000 0.289 489 T C -0.271 174.462 174.700 0.054 0.000 1.082 489 T CA -1.001 61.210 62.100 0.184 0.000 1.009 489 T CB 1.709 70.649 68.868 0.120 0.000 1.234 489 T HN 0.626 nan 8.240 nan 0.000 0.526 490 N N -0.247 118.548 118.700 0.159 0.000 2.294 490 N HA 0.203 4.943 4.740 0.000 0.000 0.248 490 N C 0.959 176.483 175.510 0.024 0.000 1.300 490 N CA 0.136 53.241 53.050 0.092 0.000 0.925 490 N CB -0.391 38.211 38.487 0.192 0.000 1.188 490 N HN 0.873 nan 8.380 nan 0.000 0.512 491 T N -4.846 109.717 114.554 0.015 0.000 3.122 491 T HA 0.148 4.498 4.350 0.000 0.000 0.250 491 T C 0.065 174.776 174.700 0.019 0.000 1.067 491 T CA -0.359 61.745 62.100 0.006 0.000 0.966 491 T CB -0.623 68.241 68.868 -0.008 0.000 1.002 491 T HN 0.515 nan 8.240 nan 0.000 0.542 492 E N 2.202 122.421 120.200 0.031 0.000 2.465 492 E HA 0.133 4.483 4.350 0.000 0.000 0.260 492 E C -0.010 176.604 176.600 0.023 0.000 0.980 492 E CA 0.169 56.585 56.400 0.028 0.000 0.927 492 E CB 0.530 30.251 29.700 0.034 0.000 0.934 492 E HN 0.234 nan 8.360 nan 0.000 0.459 493 K N 2.360 122.771 120.400 0.019 0.000 2.211 493 K HA 0.477 4.797 4.320 0.000 0.000 0.237 493 K C -0.007 176.604 176.600 0.018 0.000 1.002 493 K CA -0.783 55.514 56.287 0.018 0.000 0.885 493 K CB 1.170 33.677 32.500 0.012 0.000 1.136 493 K HN 0.365 nan 8.250 nan 0.000 0.448 494 L N 1.692 122.927 121.223 0.020 0.000 2.360 494 L HA 0.251 4.591 4.340 0.000 0.000 0.271 494 L C -1.276 175.603 176.870 0.015 0.000 1.057 494 L CA -1.848 53.004 54.840 0.020 0.000 0.803 494 L CB 0.877 42.952 42.059 0.026 0.000 1.207 494 L HN 0.382 nan 8.230 nan 0.000 0.445 495 P HA -0.115 nan 4.420 nan 0.000 0.216 495 P C -0.298 177.007 177.300 0.008 0.000 1.157 495 P CA 1.256 64.362 63.100 0.011 0.000 0.880 495 P CB 0.107 31.814 31.700 0.012 0.000 0.791 496 T N -5.732 108.828 114.554 0.010 0.000 2.916 496 T HA 0.505 4.855 4.350 0.000 0.000 0.305 496 T C -3.091 171.615 174.700 0.010 0.000 1.119 496 T CA -2.394 59.710 62.100 0.006 0.000 1.008 496 T CB 1.416 70.287 68.868 0.006 0.000 1.129 496 T HN -0.330 nan 8.240 nan 0.000 0.480 497 P HA 0.322 nan 4.420 nan 0.000 0.265 497 P C -0.379 176.927 177.300 0.010 0.000 1.193 497 P CA -0.416 62.683 63.100 -0.001 0.000 0.765 497 P CB 0.189 31.868 31.700 -0.036 0.000 0.823 498 I N -1.507 119.086 120.570 0.038 0.000 2.750 498 I HA 0.577 4.747 4.170 0.000 0.000 0.308 498 I C -0.240 175.917 176.117 0.067 0.000 1.016 498 I CA -1.068 60.264 61.300 0.054 0.000 1.098 498 I CB 2.339 40.381 38.000 0.070 0.000 1.279 498 I HN 0.156 nan 8.210 nan 0.000 0.454 499 E N 4.270 124.517 120.200 0.079 0.000 2.151 499 E HA 0.434 4.784 4.350 0.000 0.000 0.275 499 E C -1.240 175.490 176.600 0.216 0.000 0.936 499 E CA -0.845 55.620 56.400 0.108 0.000 0.777 499 E CB 1.762 31.529 29.700 0.111 0.000 1.108 499 E HN 0.601 nan 8.360 nan 0.000 0.401 500 L N 6.009 127.437 121.223 0.342 0.000 2.367 500 L HA 0.214 4.554 4.340 0.000 0.000 0.275 500 L C -2.007 175.118 176.870 0.425 0.000 1.129 500 L CA -1.895 53.174 54.840 0.381 0.000 0.839 500 L CB 0.453 42.762 42.059 0.416 0.000 1.133 500 L HN 0.369 nan 8.230 nan 0.000 0.453 501 P HA 0.096 nan 4.420 nan 0.000 0.266 501 P C -0.788 176.533 177.300 0.036 0.000 1.419 501 P CA -0.206 62.965 63.100 0.118 0.000 1.112 501 P CB 0.240 31.985 31.700 0.076 0.000 1.438 502 L N 3.834 125.007 121.223 -0.083 0.000 2.296 502 L HA 0.493 4.833 4.340 0.000 0.000 0.286 502 L C -0.329 176.367 176.870 -0.289 0.000 1.023 502 L CA -0.361 54.298 54.840 -0.301 0.000 0.812 502 L CB 1.169 42.751 42.059 -0.795 0.000 1.223 502 L HN 0.032 nan 8.230 nan 0.000 0.421 503 K N 4.046 124.313 120.400 -0.223 0.000 2.413 503 K HA 0.685 5.005 4.320 0.000 0.000 0.257 503 K C -1.439 175.019 176.600 -0.236 0.000 0.946 503 K CA -0.588 55.586 56.287 -0.189 0.000 0.823 503 K CB 2.151 34.586 32.500 -0.108 0.000 1.109 503 K HN 0.423 nan 8.250 nan 0.000 0.427 504 V N 3.261 123.009 119.914 -0.277 0.000 2.513 504 V HA 0.427 4.547 4.120 0.000 0.000 0.299 504 V C -0.529 175.412 176.094 -0.254 0.000 1.035 504 V CA -0.852 61.241 62.300 -0.345 0.000 0.889 504 V CB 1.750 33.218 31.823 -0.592 0.000 0.988 504 V HN 0.636 nan 8.190 nan 0.000 0.440 505 K N 2.921 123.173 120.400 -0.247 0.000 2.426 505 K HA 0.682 5.002 4.320 0.000 0.000 0.254 505 K C -1.556 174.922 176.600 -0.204 0.000 0.936 505 K CA -0.608 55.574 56.287 -0.175 0.000 0.801 505 K CB 2.437 34.862 32.500 -0.124 0.000 1.139 505 K HN 0.434 nan 8.250 nan 0.000 0.424 506 V N 4.831 124.643 119.914 -0.170 0.000 2.334 506 V HA 0.172 4.292 4.120 0.000 0.000 0.281 506 V C -0.136 175.869 176.094 -0.149 0.000 1.016 506 V CA -0.669 61.482 62.300 -0.250 0.000 0.832 506 V CB 0.782 32.478 31.823 -0.211 0.000 0.999 506 V HN 0.869 nan 8.190 nan 0.000 0.439 507 H N 3.771 122.810 119.070 -0.052 0.000 2.677 507 H HA -0.211 4.345 4.556 0.000 0.000 0.321 507 H C 1.549 176.860 175.328 -0.028 0.000 1.171 507 H CA 1.189 57.218 56.048 -0.032 0.000 1.139 507 H CB -1.298 28.451 29.762 -0.023 0.000 1.515 507 H HN 1.326 nan 8.280 nan 0.000 0.423 508 G N -0.579 108.253 108.800 0.053 0.000 2.302 508 G HA2 -0.383 3.577 3.960 0.000 0.000 0.263 508 G HA3 -0.383 3.577 3.960 0.000 0.000 0.263 508 G C 0.479 175.385 174.900 0.009 0.000 0.995 508 G CA 1.029 46.146 45.100 0.027 0.000 0.622 508 G HN 0.720 nan 8.290 nan 0.000 0.538 509 K N 1.194 121.601 120.400 0.012 0.000 2.156 509 K HA 0.426 4.746 4.320 0.000 0.000 0.271 509 K C -0.458 176.125 176.600 -0.029 0.000 0.995 509 K CA -0.806 55.481 56.287 -0.001 0.000 0.890 509 K CB 0.572 33.083 32.500 0.017 0.000 1.073 509 K HN 0.044 nan 8.250 nan 0.000 0.454 510 D N 1.417 121.798 120.400 -0.032 0.000 2.443 510 D HA -0.021 4.619 4.640 0.000 0.000 0.239 510 D C -0.769 175.508 176.300 -0.039 0.000 1.136 510 D CA 0.678 54.650 54.000 -0.047 0.000 0.879 510 D CB 1.299 42.075 40.800 -0.040 0.000 1.195 510 D HN 0.316 nan 8.370 nan 0.000 0.443 511 S N 2.094 117.764 115.700 -0.050 0.000 2.774 511 S HA 0.352 4.822 4.470 0.000 0.000 0.297 511 S C -2.570 172.056 174.600 0.042 0.000 1.143 511 S CA -1.335 56.874 58.200 0.014 0.000 1.090 511 S CB 1.177 64.415 63.200 0.064 0.000 1.019 511 S HN 0.198 nan 8.310 nan 0.000 0.482 512 P HA 0.134 nan 4.420 nan 0.000 0.269 512 P C -0.531 176.782 177.300 0.021 0.000 1.209 512 P CA -0.294 62.801 63.100 -0.010 0.000 0.776 512 P CB 0.508 32.183 31.700 -0.042 0.000 0.876 513 L N 1.952 123.159 121.223 -0.026 0.000 2.436 513 L HA 0.369 4.709 4.340 0.000 0.000 0.265 513 L C 0.868 177.677 176.870 -0.102 0.000 1.168 513 L CA -0.150 54.673 54.840 -0.028 0.000 0.815 513 L CB 0.050 42.062 42.059 -0.080 0.000 1.109 513 L HN 0.358 nan 8.230 nan 0.000 0.462 514 K N 1.213 121.527 120.400 -0.142 0.000 2.535 514 K HA 0.357 4.677 4.320 0.000 0.000 0.250 514 K C -1.235 175.206 176.600 -0.265 0.000 0.948 514 K CA -0.546 55.498 56.287 -0.405 0.000 0.796 514 K CB 0.773 32.918 32.500 -0.592 0.000 1.216 514 K HN 0.354 nan 8.250 nan 0.000 0.432 515 Y N 0.395 120.745 120.300 0.083 0.000 3.825 515 Y HA -0.289 4.261 4.550 0.000 0.000 0.221 515 Y C -0.730 175.263 175.900 0.156 0.000 1.195 515 Y CA 0.702 58.852 58.100 0.082 0.000 1.699 515 Y CB -1.927 36.562 38.460 0.049 0.000 1.531 515 Y HN 0.618 nan 8.280 nan 0.000 0.640 516 W N 5.841 127.171 121.300 0.050 0.000 2.485 516 W HA 0.321 4.981 4.660 0.000 0.000 0.315 516 W C -1.927 174.574 176.519 -0.030 0.000 1.304 516 W CA -1.682 55.678 57.345 0.025 0.000 1.345 516 W CB 1.041 30.511 29.460 0.017 0.000 1.368 516 W HN 0.055 nan 8.180 nan 0.000 0.497 517 P HA 0.143 nan 4.420 nan 0.000 0.273 517 P C -0.970 175.783 177.300 -0.912 0.000 1.250 517 P CA 0.179 62.897 63.100 -0.637 0.000 0.793 517 P CB 1.427 32.719 31.700 -0.681 0.000 1.011 518 K N 0.396 120.388 120.400 -0.680 0.000 2.098 518 K HA 0.535 4.856 4.320 0.000 0.000 0.258 518 K C -0.571 175.581 176.600 -0.746 0.000 0.973 518 K CA -0.399 55.568 56.287 -0.534 0.000 0.898 518 K CB 0.739 33.094 32.500 -0.242 0.000 1.057 518 K HN 0.346 nan 8.250 nan 0.000 0.447 519 F N 0.872 120.725 119.950 -0.161 0.000 2.532 519 F HA 0.156 4.683 4.527 0.000 0.000 0.321 519 F C 0.741 176.492 175.800 -0.082 0.000 1.089 519 F CA -0.738 57.184 58.000 -0.131 0.000 0.926 519 F CB 1.560 40.477 39.000 -0.139 0.000 1.168 519 F HN 0.598 nan 8.300 nan 0.000 0.459 520 D N -0.351 120.116 120.400 0.112 0.000 2.500 520 D HA 0.074 4.714 4.640 0.000 0.000 0.217 520 D C -0.098 176.234 176.300 0.054 0.000 1.159 520 D CA -0.042 53.992 54.000 0.057 0.000 0.828 520 D CB 0.094 40.902 40.800 0.013 0.000 1.039 520 D HN 0.325 nan 8.370 nan 0.000 0.512 521 K N 0.700 121.144 120.400 0.073 0.000 2.174 521 K HA 0.171 4.491 4.320 0.000 0.000 0.275 521 K C 0.905 177.518 176.600 0.022 0.000 1.015 521 K CA -0.471 55.840 56.287 0.040 0.000 0.933 521 K CB 2.132 34.654 32.500 0.037 0.000 1.025 521 K HN -0.228 nan 8.250 nan 0.000 0.463 522 K N 2.158 122.568 120.400 0.017 0.000 2.057 522 K HA -0.161 4.159 4.320 0.000 0.000 0.206 522 K C 0.211 176.806 176.600 -0.007 0.000 1.050 522 K CA 1.488 57.781 56.287 0.010 0.000 0.935 522 K CB 0.229 32.740 32.500 0.019 0.000 0.715 522 K HN 0.631 nan 8.250 nan 0.000 0.439 523 Q N -0.222 119.575 119.800 -0.006 0.000 2.394 523 Q HA 0.552 4.893 4.340 0.000 0.000 0.273 523 Q C -1.187 174.788 176.000 -0.042 0.000 1.089 523 Q CA -0.925 54.862 55.803 -0.026 0.000 0.812 523 Q CB 1.930 30.667 28.738 -0.002 0.000 1.353 523 Q HN 0.041 nan 8.270 nan 0.000 0.438 524 L N 1.261 122.431 121.223 -0.090 0.000 2.409 524 L HA 0.807 5.147 4.340 0.000 0.000 0.262 524 L C -0.532 176.271 176.870 -0.112 0.000 0.992 524 L CA -1.308 53.471 54.840 -0.102 0.000 0.817 524 L CB 2.315 44.254 42.059 -0.200 0.000 1.350 524 L HN 0.964 nan 8.230 nan 0.000 0.411 525 A N 1.951 124.734 122.820 -0.062 0.000 2.386 525 A HA 0.341 4.661 4.320 0.000 0.000 0.248 525 A C 1.028 178.542 177.584 -0.115 0.000 1.082 525 A CA -0.078 51.904 52.037 -0.093 0.000 0.789 525 A CB 0.193 19.245 19.000 0.086 0.000 1.025 525 A HN 0.780 nan 8.150 nan 0.000 0.490 526 I N 1.467 121.964 120.570 -0.122 0.000 2.454 526 I HA -0.264 3.906 4.170 0.000 0.000 0.254 526 I C 2.562 178.561 176.117 -0.197 0.000 1.156 526 I CA 1.787 63.036 61.300 -0.085 0.000 1.433 526 I CB -0.200 37.843 38.000 0.073 0.000 1.082 526 I HN 0.831 nan 8.210 nan 0.000 0.432 527 S N 1.114 116.654 115.700 -0.266 0.000 2.402 527 S HA -0.108 4.362 4.470 0.000 0.000 0.229 527 S C 2.190 176.695 174.600 -0.158 0.000 1.021 527 S CA 0.810 58.669 58.200 -0.570 0.000 0.974 527 S CB -0.479 62.658 63.200 -0.105 0.000 0.800 527 S HN 0.417 nan 8.310 nan 0.000 0.484 528 A N 1.692 124.492 122.820 -0.033 0.000 1.929 528 A HA 0.291 4.611 4.320 0.000 0.000 0.216 528 A C 2.253 179.841 177.584 0.007 0.000 1.176 528 A CA 0.880 52.947 52.037 0.051 0.000 0.628 528 A CB -0.705 18.310 19.000 0.025 0.000 0.816 528 A HN 0.494 nan 8.150 nan 0.000 0.444 529 L N -0.501 120.633 121.223 -0.149 0.000 2.056 529 L HA -0.200 4.140 4.340 0.000 0.000 0.207 529 L C 2.386 179.083 176.870 -0.289 0.000 1.078 529 L CA 1.840 56.521 54.840 -0.266 0.000 0.749 529 L CB -0.474 41.355 42.059 -0.383 0.000 0.901 529 L HN 0.547 nan 8.230 nan 0.000 0.433 530 D N -0.198 120.063 120.400 -0.232 0.000 2.092 530 D HA -0.317 4.323 4.640 0.000 0.000 0.193 530 D C 2.053 178.434 176.300 0.136 0.000 0.994 530 D CA 1.504 55.490 54.000 -0.024 0.000 0.828 530 D CB -0.151 40.724 40.800 0.126 0.000 0.963 530 D HN 0.211 nan 8.370 nan 0.000 0.450 531 F N 1.216 121.269 119.950 0.171 0.000 2.095 531 F HA -0.153 4.374 4.527 0.000 0.000 0.298 531 F C 2.190 178.150 175.800 0.267 0.000 1.104 531 F CA 1.494 59.695 58.000 0.336 0.000 1.232 531 F CB -0.229 38.893 39.000 0.204 0.000 0.987 531 F HN -0.065 nan 8.300 nan 0.000 0.475 532 E N 0.797 121.029 120.200 0.054 0.000 2.058 532 E HA -0.222 4.128 4.350 0.000 0.000 0.194 532 E C 2.438 179.138 176.600 0.167 0.000 0.997 532 E CA 1.907 58.362 56.400 0.091 0.000 0.801 532 E CB -0.727 29.099 29.700 0.211 0.000 0.746 532 E HN 0.520 nan 8.360 nan 0.000 0.450 533 I N 0.842 121.455 120.570 0.071 0.000 2.127 533 I HA -0.286 3.884 4.170 0.000 0.000 0.241 533 I C 2.601 178.664 176.117 -0.089 0.000 1.075 533 I CA 1.310 62.584 61.300 -0.044 0.000 1.334 533 I CB -0.244 37.542 38.000 -0.358 0.000 1.040 533 I HN -0.003 nan 8.210 nan 0.000 0.405 534 R N -0.656 119.770 120.500 -0.123 0.000 2.148 534 R HA -0.182 4.158 4.340 0.000 0.000 0.227 534 R C 2.275 178.511 176.300 -0.106 0.000 1.103 534 R CA 1.222 57.212 56.100 -0.184 0.000 0.983 534 R CB -0.568 29.434 30.300 -0.497 0.000 0.874 534 R HN 0.446 nan 8.270 nan 0.000 0.451 535 H N 1.122 120.039 119.070 -0.254 0.000 2.357 535 H HA -0.137 4.419 4.556 0.000 0.000 0.301 535 H C 2.237 177.545 175.328 -0.033 0.000 1.082 535 H CA 1.930 57.843 56.048 -0.226 0.000 1.342 535 H CB 0.090 29.496 29.762 -0.594 0.000 1.389 535 H HN 0.046 nan 8.280 nan 0.000 0.511 536 Q N 0.542 120.369 119.800 0.045 0.000 2.096 536 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 536 Q C 2.162 178.204 176.000 0.069 0.000 0.982 536 Q CA 2.013 57.874 55.803 0.096 0.000 0.850 536 Q CB -0.513 28.334 28.738 0.181 0.000 0.901 536 Q HN 0.638 nan 8.270 nan 0.000 0.422 537 L N 0.092 121.303 121.223 -0.020 0.000 2.056 537 L HA -0.121 4.219 4.340 0.000 0.000 0.207 537 L C 2.601 179.436 176.870 -0.059 0.000 1.078 537 L CA 1.686 56.505 54.840 -0.036 0.000 0.749 537 L CB -1.132 40.801 42.059 -0.210 0.000 0.901 537 L HN 0.460 nan 8.230 nan 0.000 0.433 538 T N -3.525 110.970 114.554 -0.097 0.000 2.821 538 T HA -0.147 4.203 4.350 0.000 0.000 0.267 538 T C 1.867 176.527 174.700 -0.067 0.000 1.046 538 T CA 0.703 62.771 62.100 -0.053 0.000 1.139 538 T CB -0.130 68.792 68.868 0.090 0.000 0.871 538 T HN 0.201 nan 8.240 nan 0.000 0.454 539 Q N 0.521 120.233 119.800 -0.147 0.000 2.096 539 Q HA 0.201 4.541 4.340 0.000 0.000 0.197 539 Q C 2.345 178.283 176.000 -0.103 0.000 0.964 539 Q CA 0.835 56.554 55.803 -0.139 0.000 0.838 539 Q CB -0.132 28.461 28.738 -0.242 0.000 0.906 539 Q HN 0.493 nan 8.270 nan 0.000 0.444 540 I N -0.503 119.981 120.570 -0.143 0.000 3.526 540 I HA -0.037 4.133 4.170 0.000 0.000 0.294 540 I C 1.332 177.140 176.117 -0.514 0.000 1.229 540 I CA 0.848 61.952 61.300 -0.328 0.000 1.408 540 I CB -0.563 37.164 38.000 -0.454 0.000 1.127 540 I HN 0.234 nan 8.210 nan 0.000 0.439 541 H N 0.437 119.436 119.070 -0.119 0.000 2.672 541 H HA 0.353 4.909 4.556 0.000 0.000 0.277 541 H C 1.459 176.709 175.328 -0.132 0.000 1.074 541 H CA 0.763 56.730 56.048 -0.135 0.000 1.173 541 H CB 0.909 30.567 29.762 -0.173 0.000 1.558 541 H HN 0.365 nan 8.280 nan 0.000 0.539 542 G N 1.755 110.532 108.800 -0.039 0.000 2.162 542 G HA2 -0.295 3.666 3.960 0.000 0.000 0.260 542 G HA3 -0.295 3.666 3.960 0.000 0.000 0.260 542 G C 0.214 175.071 174.900 -0.072 0.000 0.976 542 G CA 0.231 45.307 45.100 -0.039 0.000 0.655 542 G HN 0.316 nan 8.290 nan 0.000 0.533 543 L N 0.088 121.216 121.223 -0.158 0.000 2.559 543 L HA 0.436 4.776 4.340 0.000 0.000 0.274 543 L C 1.332 178.029 176.870 -0.288 0.000 1.205 543 L CA 0.921 55.536 54.840 -0.376 0.000 0.907 543 L CB -0.559 41.126 42.059 -0.623 0.000 1.153 543 L HN 0.698 nan 8.230 nan 0.000 0.490 544 Y N 2.119 122.447 120.300 0.047 0.000 4.936 544 Y HA -0.306 4.244 4.550 0.000 0.000 0.260 544 Y C 1.680 177.622 175.900 0.071 0.000 0.928 544 Y CA 1.245 59.389 58.100 0.074 0.000 1.869 544 Y CB -1.790 36.740 38.460 0.117 0.000 1.344 544 Y HN 0.668 nan 8.280 nan 0.000 0.521 545 R N 0.747 121.341 120.500 0.157 0.000 2.246 545 R HA 0.253 4.593 4.340 0.000 0.000 0.199 545 R C 0.540 176.895 176.300 0.092 0.000 0.984 545 R CA 1.003 57.173 56.100 0.116 0.000 1.015 545 R CB 0.357 30.703 30.300 0.077 0.000 0.930 545 R HN 0.385 nan 8.270 nan 0.000 0.475 546 S N -1.484 114.268 115.700 0.088 0.000 2.607 546 S HA 0.140 4.610 4.470 0.000 0.000 0.273 546 S C 0.691 175.343 174.600 0.085 0.000 1.148 546 S CA -0.643 57.603 58.200 0.076 0.000 0.833 546 S CB 1.727 64.963 63.200 0.061 0.000 1.130 546 S HN 0.063 nan 8.310 nan 0.000 0.470 547 S N 0.379 116.125 115.700 0.076 0.000 2.419 547 S HA -0.200 4.270 4.470 0.000 0.000 0.235 547 S C 1.200 175.851 174.600 0.085 0.000 1.019 547 S CA 1.475 59.721 58.200 0.077 0.000 0.982 547 S CB -0.879 62.357 63.200 0.059 0.000 0.789 547 S HN 0.900 nan 8.310 nan 0.000 0.490 548 D N 0.999 121.456 120.400 0.094 0.000 2.340 548 D HA -0.011 4.629 4.640 0.000 0.000 0.220 548 D C 0.187 176.591 176.300 0.173 0.000 1.039 548 D CA 0.232 54.317 54.000 0.142 0.000 0.866 548 D CB -0.102 40.790 40.800 0.153 0.000 0.913 548 D HN 0.420 nan 8.370 nan 0.000 0.523 549 K N 0.595 121.043 120.400 0.080 0.000 2.753 549 K HA 0.195 4.515 4.320 0.000 0.000 0.185 549 K C -0.088 176.509 176.600 -0.005 0.000 1.071 549 K CA -0.145 56.130 56.287 -0.019 0.000 0.999 549 K CB 1.176 33.626 32.500 -0.084 0.000 1.244 549 K HN 0.042 nan 8.250 nan 0.000 0.594 550 T N -3.062 111.523 114.554 0.050 0.000 3.209 550 T HA 0.291 4.641 4.350 0.000 0.000 0.295 550 T C 0.585 175.365 174.700 0.133 0.000 0.977 550 T CA -0.357 61.828 62.100 0.141 0.000 0.922 550 T CB 0.894 69.859 68.868 0.161 0.000 1.152 550 T HN 0.354 nan 8.240 nan 0.000 0.527 551 G N -1.251 107.580 108.800 0.052 0.000 2.687 551 G HA2 0.759 4.719 3.960 0.000 0.000 0.291 551 G HA3 0.759 4.719 3.960 0.000 0.000 0.291 551 G C -0.234 174.667 174.900 0.002 0.000 1.420 551 G CA -0.256 44.878 45.100 0.058 0.000 0.796 551 G HN 1.060 nan 8.290 nan 0.000 0.485 552 G N -1.525 107.295 108.800 0.035 0.000 2.250 552 G HA2 0.611 4.571 3.960 0.000 0.000 0.252 552 G HA3 0.611 4.571 3.960 0.000 0.000 0.252 552 G C -1.004 173.944 174.900 0.080 0.000 1.325 552 G CA 0.563 45.669 45.100 0.011 0.000 1.091 552 G HN 2.411 nan 8.290 nan 0.000 0.476 553 Y N -2.333 117.940 120.300 -0.046 0.000 2.741 553 Y HA 0.726 5.276 4.550 0.000 0.000 0.339 553 Y C -1.224 174.690 175.900 0.023 0.000 1.226 553 Y CA -1.788 56.267 58.100 -0.075 0.000 1.072 553 Y CB 0.544 38.942 38.460 -0.104 0.000 1.331 553 Y HN 1.427 nan 8.280 nan 0.000 0.453 554 W N 1.623 122.973 121.300 0.084 0.000 2.844 554 W HA 0.821 5.481 4.660 -0.000 0.000 0.340 554 W C -1.895 174.777 176.519 0.255 0.000 1.093 554 W CA -1.167 56.191 57.345 0.023 0.000 1.212 554 W CB 2.221 31.668 29.460 -0.021 0.000 1.422 554 W HN 0.756 nan 8.180 nan 0.000 0.515 555 K N 3.489 124.299 120.400 0.683 0.000 2.482 555 K HA 0.498 4.818 4.320 0.000 0.000 0.251 555 K C -1.584 175.310 176.600 0.490 0.000 0.936 555 K CA -0.787 55.835 56.287 0.558 0.000 0.791 555 K CB 2.428 35.150 32.500 0.370 0.000 1.213 555 K HN 0.678 nan 8.250 nan 0.000 0.428 556 I N 2.561 123.448 120.570 0.529 0.000 2.377 556 I HA 0.225 4.395 4.170 0.000 0.000 0.293 556 I C -0.216 176.066 176.117 0.274 0.000 0.987 556 I CA -0.522 60.993 61.300 0.358 0.000 1.185 556 I CB 2.133 40.365 38.000 0.387 0.000 1.341 556 I HN 0.423 nan 8.210 nan 0.000 0.455 557 T N 6.908 121.570 114.554 0.179 0.000 2.770 557 T HA 0.470 4.820 4.350 0.000 0.000 0.283 557 T C 0.065 174.834 174.700 0.114 0.000 0.988 557 T CA -0.671 61.501 62.100 0.119 0.000 0.957 557 T CB 0.983 69.899 68.868 0.080 0.000 0.930 557 T HN 0.258 nan 8.240 nan 0.000 0.443 558 M N 2.709 122.375 119.600 0.111 0.000 2.227 558 M HA 0.325 4.805 4.480 0.000 0.000 0.316 558 M C 1.542 177.880 176.300 0.063 0.000 1.144 558 M CA -0.813 54.550 55.300 0.104 0.000 1.121 558 M CB 0.241 32.919 32.600 0.129 0.000 1.440 558 M HN 0.393 nan 8.290 nan 0.000 0.473 559 N N 1.742 120.476 118.700 0.056 0.000 2.137 559 N HA -0.176 4.564 4.740 0.000 0.000 0.190 559 N C 0.720 176.249 175.510 0.031 0.000 1.017 559 N CA 1.505 54.579 53.050 0.040 0.000 0.859 559 N CB -0.253 38.256 38.487 0.037 0.000 1.002 559 N HN 0.622 nan 8.380 nan 0.000 0.428 560 D N -1.397 119.022 120.400 0.032 0.000 2.328 560 D HA 0.115 4.755 4.640 0.000 0.000 0.226 560 D C 1.242 177.547 176.300 0.009 0.000 1.066 560 D CA 0.669 54.681 54.000 0.020 0.000 0.861 560 D CB -0.247 40.566 40.800 0.021 0.000 0.912 560 D HN 0.266 nan 8.370 nan 0.000 0.521 561 G N 0.319 109.125 108.800 0.010 0.000 2.268 561 G HA2 -0.301 3.659 3.960 0.000 0.000 0.240 561 G HA3 -0.301 3.659 3.960 0.000 0.000 0.240 561 G C 0.464 175.346 174.900 -0.031 0.000 1.010 561 G CA 0.296 45.393 45.100 -0.006 0.000 0.618 561 G HN 0.786 nan 8.290 nan 0.000 0.516 562 S N 0.780 116.453 115.700 -0.044 0.000 2.572 562 S HA 0.571 5.042 4.470 0.000 0.000 0.279 562 S C 0.302 174.805 174.600 -0.161 0.000 1.341 562 S CA 0.885 59.010 58.200 -0.126 0.000 1.043 562 S CB 1.572 64.684 63.200 -0.146 0.000 0.887 562 S HN 1.687 nan 8.310 nan 0.000 0.516 563 T N -0.680 113.705 114.554 -0.282 0.000 2.916 563 T HA 0.701 5.051 4.350 0.000 0.000 0.292 563 T C -1.427 173.010 174.700 -0.439 0.000 1.055 563 T CA -0.744 61.231 62.100 -0.208 0.000 1.009 563 T CB 0.755 69.572 68.868 -0.085 0.000 1.118 563 T HN 0.639 nan 8.240 nan 0.000 0.497 564 Y N 0.359 120.741 120.300 0.137 0.000 2.492 564 Y HA 0.609 5.159 4.550 0.000 0.000 0.346 564 Y C -0.083 175.894 175.900 0.129 0.000 0.997 564 Y CA -0.860 57.339 58.100 0.165 0.000 1.025 564 Y CB 2.443 41.096 38.460 0.321 0.000 1.263 564 Y HN 0.976 nan 8.280 nan 0.000 0.454 565 Q N 0.426 120.205 119.800 -0.035 0.000 2.482 565 Q HA 0.835 5.175 4.340 0.000 0.000 0.286 565 Q C -1.778 173.770 176.000 -0.754 0.000 1.007 565 Q CA -1.083 54.453 55.803 -0.446 0.000 0.801 565 Q CB 2.655 31.282 28.738 -0.185 0.000 1.455 565 Q HN 0.496 nan 8.270 nan 0.000 0.398 566 S N 0.312 115.342 115.700 -1.117 0.000 2.541 566 S HA 0.291 4.761 4.470 0.000 0.000 0.280 566 S C -1.781 172.561 174.600 -0.429 0.000 1.112 566 S CA -0.591 57.142 58.200 -0.778 0.000 0.925 566 S CB 1.672 64.329 63.200 -0.905 0.000 1.067 566 S HN 0.681 nan 8.310 nan 0.000 0.479 567 D N 3.211 123.491 120.400 -0.201 0.000 2.317 567 D HA 0.203 4.843 4.640 0.000 0.000 0.252 567 D C 1.235 177.538 176.300 0.006 0.000 1.174 567 D CA -0.174 53.789 54.000 -0.060 0.000 0.866 567 D CB 0.772 41.546 40.800 -0.044 0.000 1.127 567 D HN 0.565 nan 8.370 nan 0.000 0.467 568 L N 2.743 123.993 121.223 0.046 0.000 2.456 568 L HA -0.125 4.216 4.340 0.000 0.000 0.224 568 L C 2.046 179.054 176.870 0.230 0.000 1.148 568 L CA 0.720 55.631 54.840 0.118 0.000 0.825 568 L CB -0.312 41.768 42.059 0.035 0.000 0.937 568 L HN 0.378 nan 8.230 nan 0.000 0.450 569 S N -1.840 113.953 115.700 0.155 0.000 2.593 569 S HA 0.112 4.582 4.470 0.000 0.000 0.217 569 S C 0.620 175.286 174.600 0.109 0.000 0.966 569 S CA -0.216 58.080 58.200 0.160 0.000 0.914 569 S CB 0.140 63.403 63.200 0.105 0.000 0.776 569 S HN 0.292 nan 8.310 nan 0.000 0.523 570 K N 0.603 121.063 120.400 0.099 0.000 2.400 570 K HA 0.462 4.782 4.320 0.000 0.000 0.246 570 K C -0.895 175.775 176.600 0.117 0.000 0.995 570 K CA -0.915 55.412 56.287 0.066 0.000 0.840 570 K CB 1.741 34.254 32.500 0.022 0.000 1.293 570 K HN -0.001 nan 8.250 nan 0.000 0.445 571 K N 1.117 121.571 120.400 0.090 0.000 2.202 571 K HA 0.140 4.460 4.320 0.000 0.000 0.264 571 K C -0.561 176.136 176.600 0.163 0.000 1.010 571 K CA -0.402 55.979 56.287 0.157 0.000 0.940 571 K CB 0.386 32.882 32.500 -0.007 0.000 0.983 571 K HN 0.421 nan 8.250 nan 0.000 0.475 572 F N 2.628 122.648 119.950 0.116 0.000 2.629 572 F HA -0.069 4.458 4.527 0.000 0.000 0.377 572 F C 0.228 175.943 175.800 -0.141 0.000 1.101 572 F CA 0.518 58.503 58.000 -0.025 0.000 1.301 572 F CB 0.424 39.366 39.000 -0.097 0.000 1.062 572 F HN 0.527 nan 8.300 nan 0.000 0.583 573 E N 6.500 126.186 120.200 -0.856 0.000 1.791 573 E HA -0.062 4.288 4.350 0.000 0.000 0.263 573 E C 0.140 176.443 176.600 -0.495 0.000 1.213 573 E CA 0.047 56.138 56.400 -0.516 0.000 0.991 573 E CB 0.035 29.502 29.700 -0.387 0.000 1.068 573 E HN 0.759 nan 8.360 nan 0.000 0.417 574 Y N 1.550 121.838 120.300 -0.019 0.000 2.224 574 Y HA -0.233 4.317 4.550 0.000 0.000 0.289 574 Y C 2.269 178.268 175.900 0.166 0.000 1.146 574 Y CA 1.530 59.766 58.100 0.227 0.000 1.182 574 Y CB -0.128 38.478 38.460 0.244 0.000 0.983 574 Y HN 0.502 nan 8.280 nan 0.000 0.524 575 N N -0.549 118.292 118.700 0.235 0.000 2.573 575 N HA -0.103 4.637 4.740 0.000 0.000 0.187 575 N C 0.837 176.464 175.510 0.194 0.000 1.107 575 N CA 1.524 54.681 53.050 0.179 0.000 0.918 575 N CB -0.957 37.596 38.487 0.110 0.000 0.966 575 N HN 0.378 nan 8.380 nan 0.000 0.448 576 T N -4.465 110.204 114.554 0.191 0.000 3.170 576 T HA 0.158 4.508 4.350 0.000 0.000 0.288 576 T C 0.103 174.988 174.700 0.309 0.000 0.992 576 T CA -0.701 61.580 62.100 0.300 0.000 0.909 576 T CB -0.121 68.844 68.868 0.162 0.000 1.133 576 T HN 0.212 nan 8.240 nan 0.000 0.530 577 E N 2.330 122.726 120.200 0.327 0.000 2.465 577 E HA 0.075 4.425 4.350 0.000 0.000 0.260 577 E C -0.174 176.686 176.600 0.433 0.000 0.980 577 E CA -0.063 56.584 56.400 0.413 0.000 0.927 577 E CB 0.492 30.582 29.700 0.651 0.000 0.934 577 E HN 0.151 nan 8.360 nan 0.000 0.459 578 K N 4.251 124.829 120.400 0.297 0.000 2.090 578 K HA 0.364 4.684 4.320 0.000 0.000 0.250 578 K C -2.333 174.306 176.600 0.065 0.000 1.004 578 K CA -2.141 54.280 56.287 0.223 0.000 0.919 578 K CB 0.212 32.843 32.500 0.218 0.000 1.045 578 K HN 0.409 nan 8.250 nan 0.000 0.471 579 P HA 0.100 nan 4.420 nan 0.000 0.268 579 P C -2.345 174.803 177.300 -0.253 0.000 1.208 579 P CA -0.791 62.219 63.100 -0.151 0.000 0.777 579 P CB -0.285 31.421 31.700 0.011 0.000 0.875 580 P HA 0.031 nan 4.420 nan 0.000 0.267 580 P C -0.374 176.837 177.300 -0.149 0.000 1.201 580 P CA 0.532 63.486 63.100 -0.243 0.000 0.775 580 P CB 0.149 31.757 31.700 -0.152 0.000 0.854 581 I N -1.480 118.997 120.570 -0.155 0.000 2.910 581 I HA 0.535 4.705 4.170 0.000 0.000 0.310 581 I C -0.380 175.695 176.117 -0.069 0.000 1.043 581 I CA -1.169 60.067 61.300 -0.106 0.000 1.053 581 I CB 1.838 39.742 38.000 -0.160 0.000 1.242 581 I HN 0.004 nan 8.210 nan 0.000 0.452 582 N N 3.738 122.421 118.700 -0.027 0.000 2.401 582 N HA 0.253 4.993 4.740 0.000 0.000 0.255 582 N C 1.035 176.530 175.510 -0.026 0.000 1.110 582 N CA -0.251 52.789 53.050 -0.017 0.000 0.949 582 N CB 1.567 40.059 38.487 0.008 0.000 1.110 582 N HN 0.812 nan 8.380 nan 0.000 0.490 583 I N -0.604 119.936 120.570 -0.050 0.000 2.756 583 I HA -0.117 4.053 4.170 0.000 0.000 0.262 583 I C 1.110 177.218 176.117 -0.014 0.000 1.225 583 I CA 1.079 62.341 61.300 -0.062 0.000 1.472 583 I CB -0.055 37.864 38.000 -0.134 0.000 1.094 583 I HN 0.232 nan 8.210 nan 0.000 0.454 584 D N 1.109 121.511 120.400 0.003 0.000 2.363 584 D HA -0.158 4.482 4.640 0.000 0.000 0.220 584 D C 1.285 177.601 176.300 0.026 0.000 0.994 584 D CA 0.584 54.597 54.000 0.021 0.000 0.890 584 D CB -0.297 40.516 40.800 0.022 0.000 0.906 584 D HN 0.609 nan 8.370 nan 0.000 0.530 585 E N -0.031 120.185 120.200 0.026 0.000 2.476 585 E HA 0.226 4.576 4.350 0.000 0.000 0.196 585 E C 0.230 176.860 176.600 0.050 0.000 1.029 585 E CA -0.257 56.166 56.400 0.038 0.000 0.896 585 E CB 0.674 30.399 29.700 0.041 0.000 1.012 585 E HN 0.335 nan 8.360 nan 0.000 0.475 586 I N 1.599 122.196 120.570 0.045 0.000 2.371 586 I HA 0.023 4.194 4.170 0.000 0.000 0.290 586 I C 1.450 177.602 176.117 0.059 0.000 1.028 586 I CA -0.080 61.255 61.300 0.058 0.000 1.345 586 I CB 1.103 39.129 38.000 0.043 0.000 1.407 586 I HN -0.068 nan 8.210 nan 0.000 0.501 587 K N 3.547 123.985 120.400 0.064 0.000 2.044 587 K HA 0.058 4.378 4.320 0.000 0.000 0.204 587 K C 0.556 177.190 176.600 0.057 0.000 1.045 587 K CA 1.190 57.510 56.287 0.055 0.000 0.951 587 K CB 0.385 32.915 32.500 0.050 0.000 0.738 587 K HN 0.831 nan 8.250 nan 0.000 0.443 588 T N -1.779 112.814 114.554 0.065 0.000 2.868 588 T HA 0.599 4.950 4.350 0.000 0.000 0.306 588 T C -0.515 174.229 174.700 0.074 0.000 1.224 588 T CA -0.898 61.238 62.100 0.060 0.000 1.012 588 T CB 1.835 70.733 68.868 0.050 0.000 1.221 588 T HN -0.014 nan 8.240 nan 0.000 0.499 589 I N 1.858 122.458 120.570 0.050 0.000 2.499 589 I HA 0.464 4.634 4.170 0.000 0.000 0.288 589 I C -0.463 175.656 176.117 0.005 0.000 1.048 589 I CA -0.797 60.532 61.300 0.047 0.000 1.062 589 I CB 2.025 40.020 38.000 -0.007 0.000 1.238 589 I HN 0.866 nan 8.210 nan 0.000 0.426 590 E N 5.932 126.166 120.200 0.056 0.000 2.266 590 E HA 0.855 5.205 4.350 0.000 0.000 0.268 590 E C -1.604 174.968 176.600 -0.047 0.000 0.879 590 E CA -1.076 55.318 56.400 -0.010 0.000 0.762 590 E CB 2.960 32.684 29.700 0.040 0.000 1.199 590 E HN 0.571 nan 8.360 nan 0.000 0.422 591 A N 2.999 125.700 122.820 -0.198 0.000 2.393 591 A HA 0.531 4.851 4.320 0.000 0.000 0.306 591 A C -0.972 176.353 177.584 -0.431 0.000 1.050 591 A CA -0.733 51.120 52.037 -0.308 0.000 0.724 591 A CB 1.468 20.319 19.000 -0.248 0.000 1.248 591 A HN 0.693 nan 8.150 nan 0.000 0.424 592 E N 1.562 121.378 120.200 -0.641 0.000 2.234 592 E HA 0.517 4.867 4.350 0.000 0.000 0.266 592 E C -1.313 175.060 176.600 -0.378 0.000 0.877 592 E CA -0.405 55.706 56.400 -0.481 0.000 0.758 592 E CB 2.276 31.700 29.700 -0.459 0.000 1.170 592 E HN 0.623 nan 8.360 nan 0.000 0.415 593 I N 3.141 123.536 120.570 -0.292 0.000 2.354 593 I HA 0.291 4.461 4.170 0.000 0.000 0.292 593 I C -0.004 175.990 176.117 -0.204 0.000 0.989 593 I CA -0.797 60.347 61.300 -0.261 0.000 1.188 593 I CB 1.043 38.850 38.000 -0.322 0.000 1.342 593 I HN 0.386 nan 8.210 nan 0.000 0.457 594 N N 0.000 118.651 118.700 -0.081 0.000 1.763 594 N HA 0.000 4.740 4.740 0.000 0.000 0.220 594 N CA 0.000 53.091 53.050 0.069 0.000 0.885 594 N CB 0.000 38.534 38.487 0.078 0.000 1.341 594 N HN 0.000 nan 8.380 nan 0.000 0.667