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 1ts3_1_C DATA FIRST_RESID 401 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRAQLTQI 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 0.000 174.632 174.600 0.053 0.000 1.055 401 S CA 0.000 58.227 58.200 0.045 0.000 1.107 401 S CB 0.000 63.222 63.200 0.036 0.000 0.593 402 T N 1.304 115.893 114.554 0.059 0.000 2.940 402 T HA 0.715 5.065 4.350 0.001 0.000 0.288 402 T C -0.018 174.714 174.700 0.055 0.000 1.045 402 T CA -0.922 61.219 62.100 0.068 0.000 1.018 402 T CB 0.913 69.835 68.868 0.090 0.000 1.151 402 T HN 0.805 nan 8.240 nan 0.000 0.529 403 N N -0.097 118.635 118.700 0.054 0.000 2.408 403 N HA 0.245 4.986 4.740 0.001 0.000 0.260 403 N C 0.046 175.577 175.510 0.034 0.000 1.242 403 N CA -0.551 52.523 53.050 0.039 0.000 0.959 403 N CB 0.151 38.659 38.487 0.036 0.000 1.201 403 N HN 0.504 nan 8.380 nan 0.000 0.511 404 D N -0.927 119.487 120.400 0.024 0.000 2.218 404 D HA -0.155 4.486 4.640 0.001 0.000 0.204 404 D C 1.210 177.514 176.300 0.007 0.000 0.976 404 D CA 0.975 54.985 54.000 0.017 0.000 0.853 404 D CB -0.372 40.436 40.800 0.013 0.000 0.939 404 D HN 0.752 nan 8.370 nan 0.000 0.481 405 N N 0.201 118.903 118.700 0.003 0.000 2.188 405 N HA -0.126 4.614 4.740 0.001 0.000 0.184 405 N C 1.530 177.016 175.510 -0.040 0.000 1.018 405 N CA 0.835 53.877 53.050 -0.014 0.000 0.858 405 N CB -0.019 38.465 38.487 -0.005 0.000 0.989 405 N HN -0.020 nan 8.380 nan 0.000 0.426 406 I N 0.881 121.441 120.570 -0.017 0.000 2.286 406 I HA -0.188 3.983 4.170 0.001 0.000 0.248 406 I C 1.946 178.032 176.117 -0.052 0.000 1.115 406 I CA 1.215 62.491 61.300 -0.041 0.000 1.392 406 I CB -0.913 37.138 38.000 0.085 0.000 1.065 406 I HN 0.293 nan 8.210 nan 0.000 0.418 407 K N 0.516 120.921 120.400 0.008 0.000 2.057 407 K HA -0.168 4.153 4.320 0.001 0.000 0.206 407 K C 1.703 178.316 176.600 0.022 0.000 1.050 407 K CA 1.298 57.605 56.287 0.033 0.000 0.935 407 K CB -0.103 32.421 32.500 0.040 0.000 0.715 407 K HN 0.266 nan 8.250 nan 0.000 0.439 408 D N 1.207 121.606 120.400 -0.002 0.000 2.123 408 D HA -0.149 4.492 4.640 0.001 0.000 0.196 408 D C 1.960 178.270 176.300 0.017 0.000 0.992 408 D CA 1.045 55.049 54.000 0.006 0.000 0.833 408 D CB -0.193 40.592 40.800 -0.025 0.000 0.954 408 D HN 0.130 nan 8.370 nan 0.000 0.455 409 L N 0.165 121.337 121.223 -0.085 0.000 2.083 409 L HA -0.155 4.185 4.340 0.001 0.000 0.209 409 L C 2.430 179.324 176.870 0.039 0.000 1.083 409 L CA 0.409 55.173 54.840 -0.127 0.000 0.752 409 L CB -0.337 41.312 42.059 -0.683 0.000 0.899 409 L HN 0.081 nan 8.230 nan 0.000 0.433 410 L N -0.052 121.178 121.223 0.011 0.000 2.017 410 L HA -0.220 4.120 4.340 0.001 0.000 0.208 410 L C 2.024 179.030 176.870 0.227 0.000 1.073 410 L CA 1.911 56.897 54.840 0.243 0.000 0.745 410 L CB -0.695 41.497 42.059 0.220 0.000 0.894 410 L HN 0.157 nan 8.230 nan 0.000 0.432 411 D N -1.140 119.357 120.400 0.161 0.000 2.117 411 D HA -0.264 4.376 4.640 0.001 0.000 0.197 411 D C 1.854 178.247 176.300 0.155 0.000 0.987 411 D CA 1.352 55.435 54.000 0.139 0.000 0.829 411 D CB -0.380 40.490 40.800 0.116 0.000 0.961 411 D HN 0.592 nan 8.370 nan 0.000 0.460 412 W N 0.356 121.631 121.300 -0.041 0.000 2.378 412 W HA -0.236 4.424 4.660 0.001 0.000 0.313 412 W C 1.256 177.664 176.519 -0.186 0.000 1.197 412 W CA 0.940 58.185 57.345 -0.168 0.000 1.304 412 W CB -0.395 28.878 29.460 -0.312 0.000 1.148 412 W HN 0.032 nan 8.180 nan 0.000 0.494 413 Y N 1.081 121.537 120.300 0.260 0.000 2.529 413 Y HA -0.086 4.465 4.550 0.001 0.000 0.290 413 Y C 2.623 178.587 175.900 0.106 0.000 1.177 413 Y CA 1.393 59.603 58.100 0.183 0.000 1.305 413 Y CB -0.525 38.175 38.460 0.400 0.000 1.047 413 Y HN -0.069 nan 8.280 nan 0.000 0.522 414 S N -2.070 113.742 115.700 0.187 0.000 2.540 414 S HA -0.006 4.465 4.470 0.001 0.000 0.218 414 S C 1.452 176.063 174.600 0.018 0.000 0.977 414 S CA 0.213 58.487 58.200 0.123 0.000 0.918 414 S CB -0.400 62.882 63.200 0.137 0.000 0.806 414 S HN 0.282 nan 8.310 nan 0.000 0.496 415 S N 0.976 116.632 115.700 -0.072 0.000 2.671 415 S HA 0.539 5.010 4.470 0.001 0.000 0.220 415 S C 1.228 175.713 174.600 -0.192 0.000 0.951 415 S CA 0.037 58.157 58.200 -0.135 0.000 0.932 415 S CB -0.945 62.153 63.200 -0.170 0.000 0.777 415 S HN 1.328 nan 8.310 nan 0.000 0.508 416 G N 0.955 109.646 108.800 -0.181 0.000 2.693 416 G HA2 0.041 4.001 3.960 0.001 0.000 0.226 416 G HA3 0.041 4.001 3.960 0.001 0.000 0.226 416 G C -0.362 174.315 174.900 -0.372 0.000 1.354 416 G CA -0.336 44.642 45.100 -0.204 0.000 0.873 416 G HN 1.823 nan 8.290 nan 0.000 0.562 417 S N -0.935 114.565 115.700 -0.333 0.000 2.588 417 S HA 0.647 5.118 4.470 0.001 0.000 0.269 417 S C -1.897 172.555 174.600 -0.246 0.000 1.157 417 S CA -0.474 57.455 58.200 -0.451 0.000 0.824 417 S CB 2.454 65.218 63.200 -0.727 0.000 1.126 417 S HN 0.857 nan 8.310 nan 0.000 0.464 418 D N 1.560 121.846 120.400 -0.189 0.000 2.193 418 D HA 0.647 5.288 4.640 0.001 0.000 0.244 418 D C -0.769 175.471 176.300 -0.100 0.000 1.064 418 D CA 0.074 53.995 54.000 -0.130 0.000 0.845 418 D CB 1.712 42.522 40.800 0.017 0.000 1.148 418 D HN 0.550 nan 8.370 nan 0.000 0.464 419 T N 1.983 116.348 114.554 -0.316 0.000 2.841 419 T HA 0.570 4.920 4.350 0.001 0.000 0.285 419 T C -0.721 173.663 174.700 -0.526 0.000 0.991 419 T CA -0.505 61.456 62.100 -0.232 0.000 0.966 419 T CB 0.443 69.210 68.868 -0.168 0.000 0.962 419 T HN 0.105 nan 8.240 nan 0.000 0.438 420 F N 1.782 121.706 119.950 -0.044 0.000 2.574 420 F HA 0.525 5.053 4.527 0.001 0.000 0.313 420 F C 0.575 176.356 175.800 -0.033 0.000 1.130 420 F CA -0.890 57.080 58.000 -0.051 0.000 0.936 420 F CB 2.233 41.189 39.000 -0.073 0.000 1.219 420 F HN 0.526 nan 8.300 nan 0.000 0.445 421 T N -0.985 113.643 114.554 0.123 0.000 2.888 421 T HA 0.415 4.766 4.350 0.001 0.000 0.284 421 T C 0.002 174.735 174.700 0.054 0.000 1.017 421 T CA -0.785 61.355 62.100 0.065 0.000 1.022 421 T CB 1.484 70.367 68.868 0.025 0.000 1.013 421 T HN 0.656 nan 8.240 nan 0.000 0.465 422 N N 0.696 119.409 118.700 0.022 0.000 2.735 422 N HA -0.170 4.571 4.740 0.001 0.000 0.248 422 N C -0.205 175.304 175.510 -0.002 0.000 1.083 422 N CA 0.823 53.874 53.050 0.002 0.000 0.703 422 N CB -1.235 37.256 38.487 0.007 0.000 1.005 422 N HN 0.703 nan 8.380 nan 0.000 0.550 423 S N 0.046 115.741 115.700 -0.008 0.000 2.608 423 S HA 0.194 4.664 4.470 0.001 0.000 0.261 423 S C 0.303 174.870 174.600 -0.056 0.000 1.314 423 S CA -0.386 57.797 58.200 -0.029 0.000 0.992 423 S CB 1.384 64.555 63.200 -0.047 0.000 0.935 423 S HN 0.324 nan 8.310 nan 0.000 0.564 424 E N 0.699 120.866 120.200 -0.055 0.000 2.199 424 E HA 0.390 4.740 4.350 0.001 0.000 0.265 424 E C -1.444 175.126 176.600 -0.051 0.000 0.882 424 E CA -0.635 55.734 56.400 -0.051 0.000 0.759 424 E CB 1.140 30.822 29.700 -0.031 0.000 1.148 424 E HN 0.319 nan 8.360 nan 0.000 0.412 425 V N 6.690 126.574 119.914 -0.050 0.000 2.479 425 V HA -0.002 4.118 4.120 0.001 0.000 0.281 425 V C 1.169 177.258 176.094 -0.008 0.000 1.031 425 V CA 0.453 62.737 62.300 -0.027 0.000 1.038 425 V CB 0.631 32.451 31.823 -0.005 0.000 0.981 425 V HN 0.815 nan 8.190 nan 0.000 0.478 426 L N 2.683 123.901 121.223 -0.007 0.000 2.357 426 L HA 0.376 4.716 4.340 0.001 0.000 0.211 426 L C 0.513 177.387 176.870 0.007 0.000 1.075 426 L CA 0.588 55.426 54.840 -0.003 0.000 0.830 426 L CB 0.263 42.315 42.059 -0.012 0.000 0.996 426 L HN 0.706 nan 8.230 nan 0.000 0.467 427 D N -1.162 119.246 120.400 0.014 0.000 2.717 427 D HA 0.252 4.892 4.640 0.001 0.000 0.223 427 D C -1.392 174.927 176.300 0.032 0.000 1.240 427 D CA -0.465 53.547 54.000 0.020 0.000 0.801 427 D CB 1.451 42.261 40.800 0.016 0.000 1.556 427 D HN -0.198 nan 8.370 nan 0.000 0.462 428 N N 1.627 120.346 118.700 0.031 0.000 2.607 428 N HA 0.348 5.088 4.740 0.001 0.000 0.271 428 N C -1.553 173.969 175.510 0.020 0.000 1.142 428 N CA -0.373 52.696 53.050 0.031 0.000 0.810 428 N CB 1.190 39.696 38.487 0.032 0.000 1.306 428 N HN 0.398 nan 8.380 nan 0.000 0.536 429 S N 2.144 117.861 115.700 0.029 0.000 2.786 429 S HA 0.587 5.058 4.470 0.001 0.000 0.307 429 S C -0.177 174.437 174.600 0.023 0.000 1.121 429 S CA -0.796 57.417 58.200 0.022 0.000 0.975 429 S CB 0.880 64.095 63.200 0.026 0.000 1.220 429 S HN 0.363 nan 8.310 nan 0.000 0.550 430 L N 1.727 122.961 121.223 0.019 0.000 2.513 430 L HA 0.468 4.808 4.340 0.001 0.000 0.272 430 L C 1.368 178.264 176.870 0.044 0.000 1.187 430 L CA 1.998 56.848 54.840 0.018 0.000 0.895 430 L CB -0.460 41.605 42.059 0.010 0.000 1.147 430 L HN 1.271 nan 8.230 nan 0.000 0.483 431 G N 2.597 111.434 108.800 0.061 0.000 2.168 431 G HA2 -0.249 3.711 3.960 0.001 0.000 0.263 431 G HA3 -0.249 3.711 3.960 0.001 0.000 0.263 431 G C 0.172 175.188 174.900 0.194 0.000 0.977 431 G CA 0.581 45.750 45.100 0.116 0.000 0.659 431 G HN 1.420 nan 8.290 nan 0.000 0.533 432 S N -1.823 114.002 115.700 0.209 0.000 2.636 432 S HA 0.839 5.309 4.470 0.001 0.000 0.268 432 S C -0.981 173.758 174.600 0.232 0.000 1.159 432 S CA -0.513 57.850 58.200 0.272 0.000 0.815 432 S CB 2.044 65.326 63.200 0.137 0.000 1.130 432 S HN 0.749 nan 8.310 nan 0.000 0.471 433 M N 1.053 120.803 119.600 0.249 0.000 2.421 433 M HA 0.488 4.968 4.480 0.001 0.000 0.287 433 M C -1.029 175.332 176.300 0.101 0.000 1.183 433 M CA -0.394 55.006 55.300 0.166 0.000 0.916 433 M CB 2.958 35.687 32.600 0.215 0.000 1.701 433 M HN 0.830 nan 8.290 nan 0.000 0.470 434 R N 3.130 123.659 120.500 0.048 0.000 2.343 434 R HA 0.789 5.130 4.340 0.001 0.000 0.320 434 R C -1.839 174.456 176.300 -0.009 0.000 0.956 434 R CA -0.249 55.854 56.100 0.005 0.000 0.836 434 R CB 0.911 31.208 30.300 -0.004 0.000 1.151 434 R HN 0.749 nan 8.270 nan 0.000 0.450 435 I N 3.215 123.763 120.570 -0.037 0.000 2.689 435 I HA 0.341 4.512 4.170 0.001 0.000 0.299 435 I C -0.583 175.482 176.117 -0.087 0.000 1.059 435 I CA -1.014 60.252 61.300 -0.057 0.000 1.055 435 I CB 2.408 40.372 38.000 -0.060 0.000 1.243 435 I HN 0.476 nan 8.210 nan 0.000 0.425 436 K N 4.906 125.260 120.400 -0.077 0.000 2.307 436 K HA 0.383 4.703 4.320 0.001 0.000 0.263 436 K C -0.840 175.707 176.600 -0.088 0.000 0.973 436 K CA -0.619 55.621 56.287 -0.078 0.000 0.846 436 K CB 0.805 33.276 32.500 -0.047 0.000 1.100 436 K HN 0.497 nan 8.250 nan 0.000 0.438 437 N N 1.569 120.192 118.700 -0.128 0.000 2.515 437 N HA -0.000 4.740 4.740 0.001 0.000 0.279 437 N C 1.017 176.519 175.510 -0.013 0.000 1.164 437 N CA -0.018 52.964 53.050 -0.112 0.000 0.982 437 N CB 1.537 39.824 38.487 -0.333 0.000 1.170 437 N HN 0.708 nan 8.380 nan 0.000 0.474 438 T N -2.531 112.049 114.554 0.043 0.000 2.897 438 T HA -0.194 4.157 4.350 0.001 0.000 0.271 438 T C 0.846 175.574 174.700 0.046 0.000 1.084 438 T CA 1.186 63.312 62.100 0.042 0.000 1.123 438 T CB -0.208 68.688 68.868 0.047 0.000 0.865 438 T HN 0.599 nan 8.240 nan 0.000 0.496 439 D N 0.740 121.187 120.400 0.078 0.000 2.349 439 D HA 0.225 4.866 4.640 0.001 0.000 0.224 439 D C 1.680 177.997 176.300 0.028 0.000 1.029 439 D CA 0.640 54.677 54.000 0.061 0.000 0.879 439 D CB -0.640 40.223 40.800 0.104 0.000 0.906 439 D HN 0.614 nan 8.370 nan 0.000 0.528 440 G N 0.159 108.968 108.800 0.016 0.000 2.232 440 G HA2 -0.278 3.683 3.960 0.001 0.000 0.226 440 G HA3 -0.278 3.683 3.960 0.001 0.000 0.226 440 G C 0.464 175.362 174.900 -0.003 0.000 0.996 440 G CA 0.317 45.418 45.100 0.002 0.000 0.626 440 G HN 0.814 nan 8.290 nan 0.000 0.509 441 S N 0.783 116.485 115.700 0.003 0.000 2.600 441 S HA 0.714 5.185 4.470 0.001 0.000 0.265 441 S C 0.254 174.825 174.600 -0.047 0.000 1.325 441 S CA -0.419 57.791 58.200 0.015 0.000 1.002 441 S CB 1.464 64.737 63.200 0.122 0.000 0.921 441 S HN 0.522 nan 8.310 nan 0.000 0.554 442 I N 1.459 121.988 120.570 -0.069 0.000 2.493 442 I HA 0.417 4.588 4.170 0.001 0.000 0.298 442 I C -0.055 175.981 176.117 -0.135 0.000 0.998 442 I CA -0.535 60.697 61.300 -0.113 0.000 1.137 442 I CB 1.509 39.434 38.000 -0.125 0.000 1.310 442 I HN 0.681 nan 8.210 nan 0.000 0.445 443 S N 6.484 122.095 115.700 -0.149 0.000 2.498 443 S HA 0.605 5.076 4.470 0.001 0.000 0.317 443 S C -0.282 174.238 174.600 -0.134 0.000 1.090 443 S CA -0.558 57.550 58.200 -0.154 0.000 1.089 443 S CB 1.211 64.293 63.200 -0.197 0.000 0.997 443 S HN 0.325 nan 8.310 nan 0.000 0.470 444 L N 4.980 126.097 121.223 -0.176 0.000 2.264 444 L HA 0.541 4.881 4.340 0.001 0.000 0.287 444 L C -0.706 176.141 176.870 -0.039 0.000 1.039 444 L CA -0.263 54.524 54.840 -0.089 0.000 0.829 444 L CB 0.407 42.410 42.059 -0.093 0.000 1.211 444 L HN 0.493 nan 8.230 nan 0.000 0.427 445 I N 5.176 125.740 120.570 -0.010 0.000 2.404 445 I HA 0.394 4.565 4.170 0.001 0.000 0.293 445 I C 0.187 176.202 176.117 -0.170 0.000 0.992 445 I CA -0.759 60.479 61.300 -0.104 0.000 1.149 445 I CB 1.983 39.923 38.000 -0.101 0.000 1.315 445 I HN 0.462 nan 8.210 nan 0.000 0.446 446 I N 2.633 123.029 120.570 -0.289 0.000 2.488 446 I HA 0.504 4.675 4.170 0.001 0.000 0.299 446 I C -1.571 174.216 176.117 -0.550 0.000 0.984 446 I CA -0.189 60.974 61.300 -0.229 0.000 1.250 446 I CB 1.497 39.437 38.000 -0.100 0.000 1.389 446 I HN 0.400 nan 8.210 nan 0.000 0.488 447 F N 5.427 125.354 119.950 -0.038 0.000 2.676 447 F HA 0.423 4.951 4.527 0.001 0.000 0.371 447 F C -1.898 173.893 175.800 -0.016 0.000 1.141 447 F CA -1.383 56.578 58.000 -0.065 0.000 1.133 447 F CB 1.245 40.142 39.000 -0.173 0.000 1.376 447 F HN 0.369 nan 8.300 nan 0.000 0.491 448 P HA -0.020 nan 4.420 nan 0.000 0.242 448 P C 0.367 177.748 177.300 0.136 0.000 1.197 448 P CA 0.584 63.754 63.100 0.118 0.000 0.765 448 P CB 0.448 32.214 31.700 0.111 0.000 0.936 449 S N 0.990 116.804 115.700 0.189 0.000 2.462 449 S HA 0.369 4.839 4.470 0.001 0.000 0.294 449 S C -1.580 173.047 174.600 0.043 0.000 1.144 449 S CA -1.958 56.341 58.200 0.165 0.000 1.088 449 S CB 0.839 64.251 63.200 0.353 0.000 1.009 449 S HN -0.095 nan 8.310 nan 0.000 0.484 450 P HA -0.047 nan 4.420 nan 0.000 0.223 450 P C 0.389 177.561 177.300 -0.212 0.000 1.151 450 P CA 0.944 63.893 63.100 -0.252 0.000 0.787 450 P CB -0.057 31.385 31.700 -0.430 0.000 0.788 451 Y N -1.819 118.570 120.300 0.149 0.000 2.475 451 Y HA 0.028 4.578 4.550 0.001 0.000 0.289 451 Y C 1.243 177.289 175.900 0.244 0.000 1.121 451 Y CA 0.311 58.510 58.100 0.165 0.000 1.257 451 Y CB -0.654 37.904 38.460 0.162 0.000 1.026 451 Y HN -0.060 nan 8.280 nan 0.000 0.555 452 Y N 0.479 120.911 120.300 0.220 0.000 2.662 452 Y HA 0.515 5.066 4.550 0.001 0.000 0.358 452 Y C -0.650 175.315 175.900 0.109 0.000 1.041 452 Y CA -2.122 56.088 58.100 0.183 0.000 1.184 452 Y CB 0.683 39.309 38.460 0.277 0.000 1.114 452 Y HN -0.211 nan 8.280 nan 0.000 0.650 453 S N 7.049 122.778 115.700 0.050 0.000 2.528 453 S HA 0.544 5.014 4.470 0.001 0.000 0.303 453 S C -2.727 171.738 174.600 -0.225 0.000 1.123 453 S CA -1.380 56.737 58.200 -0.138 0.000 1.138 453 S CB -0.034 63.130 63.200 -0.059 0.000 0.984 453 S HN 0.457 nan 8.310 nan 0.000 0.474 454 P HA 0.141 nan 4.420 nan 0.000 0.262 454 P C -0.211 176.921 177.300 -0.279 0.000 1.182 454 P CA 0.040 62.913 63.100 -0.379 0.000 0.761 454 P CB 0.693 32.069 31.700 -0.539 0.000 0.795 455 A N 3.307 125.910 122.820 -0.362 0.000 2.465 455 A HA 0.251 4.572 4.320 0.001 0.000 0.255 455 A C 0.153 177.607 177.584 -0.216 0.000 1.274 455 A CA -0.336 51.551 52.037 -0.250 0.000 0.920 455 A CB -0.693 18.176 19.000 -0.219 0.000 1.033 455 A HN 0.411 nan 8.150 nan 0.000 0.516 456 F N 1.561 121.476 119.950 -0.060 0.000 2.553 456 F HA 0.311 4.838 4.527 0.000 0.000 0.356 456 F C 1.532 177.313 175.800 -0.031 0.000 1.142 456 F CA 0.897 58.876 58.000 -0.035 0.000 1.322 456 F CB 0.581 39.563 39.000 -0.031 0.000 1.126 456 F HN 0.201 nan 8.300 nan 0.000 0.599 457 T N -0.681 113.981 114.554 0.180 0.000 2.937 457 T HA 0.350 4.700 4.350 0.001 0.000 0.283 457 T C -0.364 174.385 174.700 0.081 0.000 1.012 457 T CA -1.347 60.810 62.100 0.094 0.000 0.997 457 T CB 1.229 70.131 68.868 0.057 0.000 1.136 457 T HN 0.564 nan 8.240 nan 0.000 0.551 458 K N -0.069 120.360 120.400 0.048 0.000 2.511 458 K HA 0.286 4.607 4.320 0.001 0.000 0.280 458 K C 1.454 178.070 176.600 0.028 0.000 1.008 458 K CA 1.443 57.748 56.287 0.031 0.000 1.050 458 K CB -0.647 31.865 32.500 0.021 0.000 0.889 458 K HN 1.091 nan 8.250 nan 0.000 0.484 459 G N 2.633 111.442 108.800 0.016 0.000 2.241 459 G HA2 -0.264 3.696 3.960 0.001 0.000 0.244 459 G HA3 -0.264 3.696 3.960 0.001 0.000 0.244 459 G C -0.177 174.728 174.900 0.009 0.000 0.998 459 G CA 0.201 45.307 45.100 0.010 0.000 0.621 459 G HN 0.679 nan 8.290 nan 0.000 0.519 460 E N 0.996 121.208 120.200 0.020 0.000 2.390 460 E HA 0.392 4.743 4.350 0.001 0.000 0.261 460 E C 0.031 176.599 176.600 -0.053 0.000 1.076 460 E CA -0.192 56.217 56.400 0.015 0.000 0.905 460 E CB 0.515 30.270 29.700 0.090 0.000 0.984 460 E HN 0.065 nan 8.360 nan 0.000 0.427 461 K N 1.487 121.850 120.400 -0.062 0.000 2.172 461 K HA 0.378 4.698 4.320 0.001 0.000 0.276 461 K C -0.239 176.245 176.600 -0.193 0.000 1.013 461 K CA -0.479 55.752 56.287 -0.093 0.000 0.913 461 K CB 1.356 33.830 32.500 -0.044 0.000 1.055 461 K HN 0.398 nan 8.250 nan 0.000 0.461 462 V N -1.571 118.216 119.914 -0.212 0.000 3.114 462 V HA 0.550 4.671 4.120 0.001 0.000 0.308 462 V C -0.834 175.191 176.094 -0.116 0.000 1.168 462 V CA -1.129 60.998 62.300 -0.289 0.000 1.015 462 V CB 2.474 34.002 31.823 -0.492 0.000 1.050 462 V HN 0.488 nan 8.190 nan 0.000 0.433 463 D N 1.594 121.955 120.400 -0.065 0.000 2.198 463 D HA 0.761 5.401 4.640 0.001 0.000 0.247 463 D C -1.077 175.263 176.300 0.067 0.000 1.010 463 D CA -0.066 53.946 54.000 0.019 0.000 0.880 463 D CB 2.047 42.866 40.800 0.030 0.000 1.209 463 D HN 0.453 nan 8.370 nan 0.000 0.451 464 L N 2.268 123.563 121.223 0.120 0.000 2.333 464 L HA 0.388 4.729 4.340 0.001 0.000 0.280 464 L C -0.509 176.466 176.870 0.175 0.000 1.004 464 L CA -0.479 54.463 54.840 0.169 0.000 0.820 464 L CB 1.169 43.355 42.059 0.212 0.000 1.247 464 L HN 0.205 nan 8.230 nan 0.000 0.416 465 N N 1.130 119.949 118.700 0.199 0.000 2.727 465 N HA 0.499 5.240 4.740 0.001 0.000 0.252 465 N C -0.768 174.971 175.510 0.381 0.000 1.283 465 N CA -0.294 52.909 53.050 0.254 0.000 0.782 465 N CB 1.675 40.273 38.487 0.186 0.000 1.199 465 N HN 0.574 nan 8.380 nan 0.000 0.520 466 T N -0.482 114.233 114.554 0.268 0.000 2.804 466 T HA 0.503 4.854 4.350 0.001 0.000 0.290 466 T C -1.528 173.124 174.700 -0.081 0.000 1.099 466 T CA -0.587 61.636 62.100 0.205 0.000 1.011 466 T CB 0.955 69.904 68.868 0.135 0.000 1.291 466 T HN -0.071 nan 8.240 nan 0.000 0.523 467 K N 2.054 122.393 120.400 -0.102 0.000 2.316 467 K HA 0.419 4.739 4.320 0.001 0.000 0.251 467 K C -0.246 176.267 176.600 -0.145 0.000 0.934 467 K CA -0.779 55.322 56.287 -0.311 0.000 0.802 467 K CB 1.965 34.199 32.500 -0.442 0.000 1.171 467 K HN 0.749 nan 8.250 nan 0.000 0.426 468 R N -0.114 120.289 120.500 -0.161 0.000 2.410 468 R HA 0.237 4.577 4.340 0.001 0.000 0.288 468 R C 0.584 176.914 176.300 0.049 0.000 1.051 468 R CA -0.215 55.880 56.100 -0.009 0.000 1.021 468 R CB 0.452 30.773 30.300 0.036 0.000 1.032 468 R HN 0.661 nan 8.270 nan 0.000 0.481 469 T N -0.888 113.750 114.554 0.140 0.000 3.037 469 T HA 0.089 4.440 4.350 0.001 0.000 0.251 469 T C 0.235 175.006 174.700 0.118 0.000 1.079 469 T CA 0.228 62.440 62.100 0.186 0.000 1.067 469 T CB -0.090 68.849 68.868 0.119 0.000 0.948 469 T HN 0.778 nan 8.240 nan 0.000 0.496 470 K N -0.280 120.179 120.400 0.098 0.000 2.578 470 K HA 0.502 4.823 4.320 0.001 0.000 0.287 470 K C -1.458 175.198 176.600 0.093 0.000 1.010 470 K CA -1.259 55.050 56.287 0.036 0.000 0.889 470 K CB 1.286 33.724 32.500 -0.104 0.000 1.514 470 K HN -0.101 nan 8.250 nan 0.000 0.424 471 K N 1.188 121.617 120.400 0.048 0.000 2.489 471 K HA 0.097 4.418 4.320 0.001 0.000 0.278 471 K C -0.411 176.263 176.600 0.124 0.000 1.000 471 K CA 0.149 56.477 56.287 0.068 0.000 1.012 471 K CB 0.618 33.135 32.500 0.027 0.000 0.903 471 K HN 0.570 nan 8.250 nan 0.000 0.485 472 S N 2.420 118.153 115.700 0.055 0.000 2.580 472 S HA 0.045 4.515 4.470 0.001 0.000 0.266 472 S C -0.387 174.050 174.600 -0.271 0.000 1.354 472 S CA -0.359 57.744 58.200 -0.162 0.000 1.008 472 S CB 0.744 63.655 63.200 -0.481 0.000 0.898 472 S HN 0.518 nan 8.310 nan 0.000 0.555 473 Q N 0.397 119.932 119.800 -0.442 0.000 2.397 473 Q HA 0.360 4.701 4.340 0.001 0.000 0.275 473 Q C -1.262 174.419 176.000 -0.532 0.000 1.090 473 Q CA -0.670 54.948 55.803 -0.308 0.000 0.809 473 Q CB 1.675 30.432 28.738 0.032 0.000 1.362 473 Q HN 0.657 nan 8.270 nan 0.000 0.431 474 H N 1.526 120.470 119.070 -0.210 0.000 2.519 474 H HA 0.215 4.771 4.556 0.001 0.000 0.316 474 H C 0.042 175.336 175.328 -0.057 0.000 1.065 474 H CA -0.162 55.824 56.048 -0.103 0.000 1.264 474 H CB 1.270 31.031 29.762 -0.001 0.000 1.413 474 H HN 0.695 nan 8.280 nan 0.000 0.465 475 T N -0.274 114.311 114.554 0.051 0.000 2.847 475 T HA 0.088 4.439 4.350 0.001 0.000 0.279 475 T C 1.500 176.227 174.700 0.045 0.000 0.984 475 T CA -0.413 61.707 62.100 0.034 0.000 0.988 475 T CB 1.080 69.951 68.868 0.006 0.000 1.040 475 T HN 0.512 nan 8.240 nan 0.000 0.528 476 S N 0.731 116.448 115.700 0.029 0.000 2.399 476 S HA -0.130 4.340 4.470 0.001 0.000 0.231 476 S C 1.556 176.169 174.600 0.021 0.000 1.022 476 S CA 0.835 59.048 58.200 0.022 0.000 0.983 476 S CB -0.570 62.638 63.200 0.014 0.000 0.803 476 S HN 0.913 nan 8.310 nan 0.000 0.480 477 E N 1.775 121.987 120.200 0.019 0.000 2.505 477 E HA 0.158 4.509 4.350 0.001 0.000 0.197 477 E C 1.173 177.787 176.600 0.023 0.000 1.111 477 E CA 0.468 56.878 56.400 0.016 0.000 0.887 477 E CB -1.118 28.587 29.700 0.009 0.000 0.913 477 E HN 0.635 nan 8.360 nan 0.000 0.517 478 G N 1.741 110.563 108.800 0.037 0.000 2.153 478 G HA2 -0.323 3.638 3.960 0.001 0.000 0.252 478 G HA3 -0.323 3.638 3.960 0.001 0.000 0.252 478 G C 0.387 175.330 174.900 0.071 0.000 0.994 478 G CA 0.880 46.014 45.100 0.057 0.000 0.698 478 G HN 0.639 nan 8.290 nan 0.000 0.521 479 T N -2.577 112.006 114.554 0.049 0.000 2.928 479 T HA 0.600 4.951 4.350 0.001 0.000 0.284 479 T C -0.394 174.325 174.700 0.032 0.000 1.008 479 T CA -0.851 61.270 62.100 0.034 0.000 1.057 479 T CB 2.415 71.276 68.868 -0.012 0.000 1.018 479 T HN 0.683 nan 8.240 nan 0.000 0.493 480 Y N 1.929 122.144 120.300 -0.142 0.000 2.342 480 Y HA 0.608 5.158 4.550 0.000 0.000 0.338 480 Y C -0.709 174.959 175.900 -0.387 0.000 0.965 480 Y CA -1.287 56.643 58.100 -0.283 0.000 1.159 480 Y CB 0.624 38.913 38.460 -0.284 0.000 1.157 480 Y HN 0.633 nan 8.280 nan 0.000 0.486 481 I N 6.345 126.532 120.570 -0.638 0.000 2.404 481 I HA 0.268 4.439 4.170 0.001 0.000 0.293 481 I C -0.457 175.110 176.117 -0.917 0.000 0.992 481 I CA -0.768 60.134 61.300 -0.664 0.000 1.149 481 I CB 1.006 38.645 38.000 -0.601 0.000 1.315 481 I HN 0.547 nan 8.210 nan 0.000 0.446 482 H N 5.850 124.576 119.070 -0.573 0.000 2.472 482 H HA 0.400 4.957 4.556 0.001 0.000 0.335 482 H C -1.189 173.740 175.328 -0.664 0.000 1.136 482 H CA -0.322 55.456 56.048 -0.448 0.000 1.264 482 H CB 1.636 31.271 29.762 -0.211 0.000 1.486 482 H HN 0.322 nan 8.280 nan 0.000 0.517 483 F N 1.939 121.912 119.950 0.039 0.000 2.382 483 F HA 0.305 4.833 4.527 0.001 0.000 0.361 483 F C 0.414 176.211 175.800 -0.006 0.000 1.109 483 F CA -0.527 57.468 58.000 -0.008 0.000 1.031 483 F CB 1.224 40.205 39.000 -0.031 0.000 1.234 483 F HN 0.356 nan 8.300 nan 0.000 0.445 484 Q N 2.465 122.309 119.800 0.074 0.000 2.552 484 Q HA 0.714 5.054 4.340 0.001 0.000 0.289 484 Q C -1.406 174.545 176.000 -0.082 0.000 1.097 484 Q CA -1.230 54.579 55.803 0.009 0.000 0.812 484 Q CB 3.589 32.316 28.738 -0.018 0.000 1.460 484 Q HN 0.669 nan 8.270 nan 0.000 0.452 485 I N 0.446 120.946 120.570 -0.117 0.000 2.512 485 I HA 0.460 4.631 4.170 0.001 0.000 0.287 485 I C -0.622 175.352 176.117 -0.238 0.000 1.069 485 I CA 0.112 61.249 61.300 -0.272 0.000 1.056 485 I CB 1.401 39.196 38.000 -0.341 0.000 1.229 485 I HN 0.773 nan 8.210 nan 0.000 0.429 486 S N 4.445 119.828 115.700 -0.527 0.000 3.381 486 S HA -0.135 4.335 4.470 0.001 0.000 0.636 486 S C 0.716 175.414 174.600 0.163 0.000 2.614 486 S CA 1.277 59.361 58.200 -0.192 0.000 2.810 486 S CB -1.192 62.239 63.200 0.386 0.000 0.331 486 S HN 2.544 nan 8.310 nan 0.000 1.788 487 G N -0.997 108.091 108.800 0.480 0.000 2.182 487 G HA2 -0.115 3.845 3.960 0.001 0.000 0.248 487 G HA3 -0.115 3.845 3.960 0.001 0.000 0.248 487 G C -0.118 175.012 174.900 0.384 0.000 1.042 487 G CA 0.212 45.551 45.100 0.397 0.000 0.775 487 G HN 1.462 nan 8.290 nan 0.000 0.501 488 V N 1.178 121.427 119.914 0.558 0.000 2.417 488 V HA 0.873 4.993 4.120 0.001 0.000 0.291 488 V C 0.642 176.969 176.094 0.390 0.000 1.024 488 V CA 0.342 62.884 62.300 0.404 0.000 0.861 488 V CB 1.664 33.749 31.823 0.437 0.000 0.985 488 V HN 0.897 nan 8.190 nan 0.000 0.436 489 T N 0.836 115.514 114.554 0.206 0.000 2.838 489 T HA 0.522 4.873 4.350 0.001 0.000 0.292 489 T C -0.303 174.463 174.700 0.111 0.000 1.113 489 T CA -1.004 61.230 62.100 0.223 0.000 1.008 489 T CB 1.636 70.582 68.868 0.129 0.000 1.259 489 T HN 0.640 nan 8.240 nan 0.000 0.520 490 N N -0.183 118.641 118.700 0.207 0.000 2.285 490 N HA 0.210 4.950 4.740 0.001 0.000 0.262 490 N C 0.953 176.490 175.510 0.044 0.000 1.299 490 N CA 0.172 53.303 53.050 0.136 0.000 0.930 490 N CB -0.391 38.220 38.487 0.207 0.000 1.157 490 N HN 0.883 nan 8.380 nan 0.000 0.532 491 T N -4.904 109.668 114.554 0.030 0.000 3.105 491 T HA 0.148 4.498 4.350 0.001 0.000 0.253 491 T C -0.040 174.674 174.700 0.023 0.000 1.047 491 T CA -0.416 61.694 62.100 0.015 0.000 0.944 491 T CB -0.657 68.213 68.868 0.002 0.000 1.016 491 T HN 0.523 nan 8.240 nan 0.000 0.544 492 E N 2.229 122.448 120.200 0.032 0.000 2.465 492 E HA 0.157 4.507 4.350 0.001 0.000 0.260 492 E C -0.086 176.526 176.600 0.019 0.000 0.980 492 E CA 0.110 56.525 56.400 0.026 0.000 0.927 492 E CB 0.519 30.237 29.700 0.030 0.000 0.934 492 E HN 0.192 nan 8.360 nan 0.000 0.459 493 K N 2.132 122.541 120.400 0.015 0.000 2.238 493 K HA 0.475 4.796 4.320 0.001 0.000 0.239 493 K C -0.046 176.561 176.600 0.012 0.000 0.987 493 K CA -0.837 55.458 56.287 0.013 0.000 0.857 493 K CB 1.280 33.786 32.500 0.010 0.000 1.154 493 K HN 0.356 nan 8.250 nan 0.000 0.439 494 L N 1.879 123.110 121.223 0.013 0.000 2.379 494 L HA 0.248 4.589 4.340 0.001 0.000 0.269 494 L C -1.229 175.646 176.870 0.009 0.000 1.084 494 L CA -1.788 53.059 54.840 0.012 0.000 0.802 494 L CB 0.692 42.761 42.059 0.016 0.000 1.175 494 L HN 0.380 nan 8.230 nan 0.000 0.448 495 P HA -0.099 nan 4.420 nan 0.000 0.216 495 P C -0.415 176.886 177.300 0.003 0.000 1.150 495 P CA 1.197 64.300 63.100 0.005 0.000 0.843 495 P CB 0.159 31.863 31.700 0.006 0.000 0.787 496 T N -5.002 109.554 114.554 0.004 0.000 2.923 496 T HA 0.455 4.805 4.350 0.001 0.000 0.311 496 T C -3.096 171.605 174.700 0.001 0.000 1.183 496 T CA -2.261 59.839 62.100 -0.000 0.000 1.020 496 T CB 1.437 70.304 68.868 -0.001 0.000 1.165 496 T HN -0.346 nan 8.240 nan 0.000 0.482 497 P HA 0.338 nan 4.420 nan 0.000 0.267 497 P C -0.372 176.923 177.300 -0.010 0.000 1.205 497 P CA -0.440 62.651 63.100 -0.016 0.000 0.765 497 P CB 0.177 31.848 31.700 -0.049 0.000 0.828 498 I N -1.271 119.308 120.570 0.014 0.000 2.863 498 I HA 0.583 4.753 4.170 0.001 0.000 0.311 498 I C -0.232 175.900 176.117 0.026 0.000 1.026 498 I CA -1.043 60.274 61.300 0.028 0.000 1.077 498 I CB 2.262 40.293 38.000 0.052 0.000 1.262 498 I HN 0.155 nan 8.210 nan 0.000 0.461 499 E N 4.137 124.364 120.200 0.044 0.000 2.129 499 E HA 0.399 4.749 4.350 0.001 0.000 0.268 499 E C -1.262 175.445 176.600 0.179 0.000 0.900 499 E CA -0.799 55.637 56.400 0.060 0.000 0.755 499 E CB 1.603 31.346 29.700 0.072 0.000 1.117 499 E HN 0.627 nan 8.360 nan 0.000 0.410 500 L N 6.258 127.652 121.223 0.286 0.000 2.462 500 L HA 0.169 4.510 4.340 0.001 0.000 0.272 500 L C -1.993 175.120 176.870 0.405 0.000 1.166 500 L CA -1.779 53.265 54.840 0.340 0.000 0.880 500 L CB 0.301 42.580 42.059 0.366 0.000 1.142 500 L HN 0.379 nan 8.230 nan 0.000 0.473 501 P HA 0.055 nan 4.420 nan 0.000 0.263 501 P C -0.780 176.555 177.300 0.058 0.000 1.345 501 P CA -0.136 63.038 63.100 0.123 0.000 1.119 501 P CB 0.207 31.953 31.700 0.077 0.000 1.363 502 L N 4.152 125.352 121.223 -0.038 0.000 2.296 502 L HA 0.496 4.836 4.340 0.001 0.000 0.286 502 L C -0.340 176.375 176.870 -0.257 0.000 1.023 502 L CA -0.411 54.279 54.840 -0.250 0.000 0.812 502 L CB 1.211 42.840 42.059 -0.717 0.000 1.223 502 L HN 0.027 nan 8.230 nan 0.000 0.421 503 K N 3.883 124.163 120.400 -0.201 0.000 2.376 503 K HA 0.709 5.029 4.320 0.001 0.000 0.257 503 K C -1.392 175.073 176.600 -0.225 0.000 0.939 503 K CA -0.554 55.628 56.287 -0.176 0.000 0.809 503 K CB 2.206 34.647 32.500 -0.098 0.000 1.121 503 K HN 0.420 nan 8.250 nan 0.000 0.425 504 V N 3.206 122.962 119.914 -0.263 0.000 2.581 504 V HA 0.460 4.581 4.120 0.001 0.000 0.303 504 V C -0.580 175.368 176.094 -0.244 0.000 1.041 504 V CA -0.837 61.263 62.300 -0.333 0.000 0.907 504 V CB 1.804 33.279 31.823 -0.581 0.000 0.994 504 V HN 0.643 nan 8.190 nan 0.000 0.442 505 K N 2.748 123.005 120.400 -0.240 0.000 2.443 505 K HA 0.722 5.043 4.320 0.001 0.000 0.252 505 K C -1.722 174.759 176.600 -0.198 0.000 0.933 505 K CA -0.639 55.548 56.287 -0.168 0.000 0.792 505 K CB 2.596 35.026 32.500 -0.116 0.000 1.185 505 K HN 0.419 nan 8.250 nan 0.000 0.425 506 V N 4.430 124.241 119.914 -0.171 0.000 2.376 506 V HA 0.216 4.336 4.120 0.001 0.000 0.287 506 V C -0.305 175.679 176.094 -0.183 0.000 1.015 506 V CA -0.729 61.403 62.300 -0.280 0.000 0.834 506 V CB 0.926 32.578 31.823 -0.284 0.000 1.001 506 V HN 0.871 nan 8.190 nan 0.000 0.428 507 H N 3.466 122.516 119.070 -0.034 0.000 2.826 507 H HA -0.203 4.354 4.556 0.001 0.000 0.306 507 H C 1.541 176.860 175.328 -0.015 0.000 1.235 507 H CA 1.282 57.320 56.048 -0.017 0.000 1.150 507 H CB -1.422 28.335 29.762 -0.009 0.000 1.409 507 H HN 1.392 nan 8.280 nan 0.000 0.420 508 G N -0.646 108.194 108.800 0.066 0.000 2.245 508 G HA2 -0.383 3.578 3.960 0.001 0.000 0.264 508 G HA3 -0.383 3.578 3.960 0.001 0.000 0.264 508 G C 0.469 175.378 174.900 0.016 0.000 0.985 508 G CA 0.953 46.075 45.100 0.036 0.000 0.625 508 G HN 0.730 nan 8.290 nan 0.000 0.536 509 K N 1.240 121.651 120.400 0.018 0.000 2.183 509 K HA 0.425 4.746 4.320 0.001 0.000 0.274 509 K C -0.523 176.062 176.600 -0.024 0.000 1.009 509 K CA -0.780 55.510 56.287 0.004 0.000 0.888 509 K CB 0.510 33.023 32.500 0.022 0.000 1.078 509 K HN 0.025 nan 8.250 nan 0.000 0.459 510 D N 1.653 122.037 120.400 -0.026 0.000 2.488 510 D HA -0.044 4.596 4.640 0.001 0.000 0.238 510 D C -0.744 175.536 176.300 -0.033 0.000 1.138 510 D CA 0.691 54.666 54.000 -0.041 0.000 0.873 510 D CB 1.187 41.967 40.800 -0.034 0.000 1.183 510 D HN 0.339 nan 8.370 nan 0.000 0.458 511 S N 2.758 118.431 115.700 -0.046 0.000 2.733 511 S HA 0.374 4.844 4.470 0.001 0.000 0.307 511 S C -2.599 172.033 174.600 0.054 0.000 1.127 511 S CA -1.487 56.725 58.200 0.021 0.000 1.097 511 S CB 1.051 64.297 63.200 0.076 0.000 1.003 511 S HN 0.173 nan 8.310 nan 0.000 0.477 512 P HA 0.086 nan 4.420 nan 0.000 0.266 512 P C -0.447 176.880 177.300 0.044 0.000 1.195 512 P CA -0.193 62.910 63.100 0.005 0.000 0.768 512 P CB 0.467 32.149 31.700 -0.030 0.000 0.838 513 L N 2.187 123.405 121.223 -0.008 0.000 2.439 513 L HA 0.380 4.721 4.340 0.001 0.000 0.261 513 L C 0.872 177.685 176.870 -0.095 0.000 1.153 513 L CA -0.192 54.640 54.840 -0.014 0.000 0.808 513 L CB 0.086 42.100 42.059 -0.076 0.000 1.126 513 L HN 0.364 nan 8.230 nan 0.000 0.460 514 K N 1.115 121.442 120.400 -0.121 0.000 2.565 514 K HA 0.342 4.662 4.320 0.001 0.000 0.249 514 K C -1.242 175.221 176.600 -0.228 0.000 0.958 514 K CA -0.496 55.564 56.287 -0.377 0.000 0.806 514 K CB 0.631 32.834 32.500 -0.496 0.000 1.194 514 K HN 0.380 nan 8.250 nan 0.000 0.434 515 Y N 0.352 120.702 120.300 0.083 0.000 4.272 515 Y HA -0.284 4.267 4.550 0.001 0.000 0.232 515 Y C -0.707 175.282 175.900 0.148 0.000 1.149 515 Y CA 0.753 58.901 58.100 0.079 0.000 1.961 515 Y CB -1.957 36.530 38.460 0.045 0.000 1.611 515 Y HN 0.657 nan 8.280 nan 0.000 0.682 516 W N 6.099 127.419 121.300 0.034 0.000 2.529 516 W HA 0.293 4.953 4.660 0.001 0.000 0.319 516 W C -1.805 174.672 176.519 -0.069 0.000 1.362 516 W CA -1.495 55.850 57.345 0.001 0.000 1.348 516 W CB 0.954 30.413 29.460 -0.001 0.000 1.403 516 W HN 0.040 nan 8.180 nan 0.000 0.519 517 P HA 0.185 nan 4.420 nan 0.000 0.274 517 P C -1.001 175.731 177.300 -0.946 0.000 1.256 517 P CA 0.122 62.846 63.100 -0.628 0.000 0.795 517 P CB 1.538 32.840 31.700 -0.662 0.000 1.038 518 K N -0.078 119.891 120.400 -0.720 0.000 2.139 518 K HA 0.584 4.904 4.320 0.001 0.000 0.243 518 K C -0.608 175.494 176.600 -0.831 0.000 0.983 518 K CA -0.427 55.494 56.287 -0.609 0.000 0.890 518 K CB 0.702 33.037 32.500 -0.275 0.000 1.090 518 K HN 0.333 nan 8.250 nan 0.000 0.445 519 F N 0.803 120.645 119.950 -0.181 0.000 2.556 519 F HA 0.141 4.669 4.527 0.001 0.000 0.314 519 F C 0.706 176.446 175.800 -0.100 0.000 1.106 519 F CA -0.837 57.071 58.000 -0.153 0.000 0.911 519 F CB 1.549 40.444 39.000 -0.174 0.000 1.190 519 F HN 0.623 nan 8.300 nan 0.000 0.448 520 D N 0.390 120.849 120.400 0.099 0.000 2.433 520 D HA 0.050 4.691 4.640 0.001 0.000 0.211 520 D C -0.075 176.250 176.300 0.042 0.000 1.114 520 D CA 0.064 54.091 54.000 0.045 0.000 0.837 520 D CB 0.243 41.048 40.800 0.008 0.000 0.984 520 D HN 0.374 nan 8.370 nan 0.000 0.505 521 K N 0.744 121.176 120.400 0.053 0.000 2.218 521 K HA 0.139 4.459 4.320 0.001 0.000 0.276 521 K C 0.887 177.486 176.600 -0.002 0.000 1.022 521 K CA -0.481 55.817 56.287 0.019 0.000 0.946 521 K CB 2.115 34.620 32.500 0.009 0.000 1.000 521 K HN -0.238 nan 8.250 nan 0.000 0.468 522 K N 2.076 122.474 120.400 -0.002 0.000 2.025 522 K HA -0.159 4.162 4.320 0.001 0.000 0.207 522 K C 0.233 176.814 176.600 -0.032 0.000 1.049 522 K CA 1.520 57.802 56.287 -0.008 0.000 0.933 522 K CB 0.205 32.708 32.500 0.005 0.000 0.714 522 K HN 0.635 nan 8.250 nan 0.000 0.438 523 Q N -0.146 119.634 119.800 -0.032 0.000 2.377 523 Q HA 0.573 4.913 4.340 0.001 0.000 0.271 523 Q C -1.117 174.829 176.000 -0.089 0.000 1.077 523 Q CA -0.912 54.855 55.803 -0.059 0.000 0.820 523 Q CB 1.965 30.688 28.738 -0.026 0.000 1.347 523 Q HN 0.045 nan 8.270 nan 0.000 0.444 524 L N 1.199 122.330 121.223 -0.153 0.000 2.422 524 L HA 0.773 5.113 4.340 0.001 0.000 0.264 524 L C -0.585 176.159 176.870 -0.210 0.000 0.984 524 L CA -1.317 53.406 54.840 -0.196 0.000 0.819 524 L CB 2.312 44.166 42.059 -0.342 0.000 1.330 524 L HN 0.966 nan 8.230 nan 0.000 0.410 525 A N 2.050 124.772 122.820 -0.165 0.000 2.425 525 A HA 0.340 4.660 4.320 0.001 0.000 0.242 525 A C 1.056 178.488 177.584 -0.254 0.000 1.077 525 A CA -0.049 51.874 52.037 -0.191 0.000 0.781 525 A CB 0.206 19.211 19.000 0.009 0.000 1.020 525 A HN 0.778 nan 8.150 nan 0.000 0.494 526 I N 1.434 121.862 120.570 -0.236 0.000 2.361 526 I HA -0.265 3.906 4.170 0.001 0.000 0.251 526 I C 2.575 178.489 176.117 -0.338 0.000 1.133 526 I CA 1.852 63.033 61.300 -0.198 0.000 1.413 526 I CB -0.223 37.773 38.000 -0.006 0.000 1.073 526 I HN 0.829 nan 8.210 nan 0.000 0.424 527 S N -0.458 114.980 115.700 -0.437 0.000 2.402 527 S HA -0.152 4.319 4.470 0.001 0.000 0.229 527 S C 1.938 176.249 174.600 -0.482 0.000 1.021 527 S CA 1.602 59.335 58.200 -0.779 0.000 0.974 527 S CB -0.843 62.205 63.200 -0.253 0.000 0.800 527 S HN 0.371 nan 8.310 nan 0.000 0.484 528 T N 2.928 117.184 114.554 -0.497 0.000 2.770 528 T HA 0.164 4.515 4.350 0.001 0.000 0.263 528 T C 1.722 175.772 174.700 -1.084 0.000 1.039 528 T CA 1.230 62.702 62.100 -1.046 0.000 1.142 528 T CB -0.508 68.009 68.868 -0.584 0.000 0.868 528 T HN 0.278 nan 8.240 nan 0.000 0.435 529 L N 0.933 121.746 121.223 -0.684 0.000 2.046 529 L HA -0.139 4.201 4.340 0.001 0.000 0.208 529 L C 2.506 179.021 176.870 -0.592 0.000 1.077 529 L CA 1.519 55.988 54.840 -0.618 0.000 0.747 529 L CB -0.519 41.186 42.059 -0.590 0.000 0.896 529 L HN 0.282 nan 8.230 nan 0.000 0.432 530 D N 0.211 120.324 120.400 -0.477 0.000 2.092 530 D HA -0.276 4.365 4.640 0.001 0.000 0.193 530 D C 2.028 178.367 176.300 0.064 0.000 0.994 530 D CA 1.853 55.780 54.000 -0.123 0.000 0.828 530 D CB -0.112 40.748 40.800 0.100 0.000 0.963 530 D HN 0.355 nan 8.370 nan 0.000 0.450 531 F N 0.215 120.259 119.950 0.157 0.000 2.234 531 F HA 0.132 4.660 4.527 0.001 0.000 0.299 531 F C 1.936 177.858 175.800 0.203 0.000 1.087 531 F CA 0.624 58.816 58.000 0.321 0.000 1.340 531 F CB -0.756 38.431 39.000 0.312 0.000 1.031 531 F HN -0.111 nan 8.300 nan 0.000 0.500 532 E N 1.575 121.832 120.200 0.095 0.000 2.028 532 E HA -0.140 4.210 4.350 0.001 0.000 0.191 532 E C 2.446 179.256 176.600 0.349 0.000 0.988 532 E CA 1.613 58.156 56.400 0.238 0.000 0.799 532 E CB -0.625 29.107 29.700 0.052 0.000 0.755 532 E HN 0.541 nan 8.360 nan 0.000 0.447 533 I N 0.976 121.640 120.570 0.157 0.000 2.163 533 I HA -0.286 3.885 4.170 0.001 0.000 0.243 533 I C 2.588 178.725 176.117 0.034 0.000 1.085 533 I CA 1.268 62.590 61.300 0.036 0.000 1.347 533 I CB -0.237 37.566 38.000 -0.328 0.000 1.044 533 I HN -0.002 nan 8.210 nan 0.000 0.408 534 R N 0.661 121.184 120.500 0.039 0.000 2.148 534 R HA -0.070 4.271 4.340 0.001 0.000 0.227 534 R C 2.375 178.745 176.300 0.116 0.000 1.103 534 R CA 1.253 57.339 56.100 -0.024 0.000 0.983 534 R CB -0.430 29.637 30.300 -0.389 0.000 0.874 534 R HN 0.382 nan 8.270 nan 0.000 0.451 535 A N 1.292 124.267 122.820 0.259 0.000 1.898 535 A HA -0.237 4.083 4.320 0.001 0.000 0.216 535 A C 2.168 179.891 177.584 0.231 0.000 1.181 535 A CA 1.432 53.637 52.037 0.280 0.000 0.620 535 A CB -0.353 18.834 19.000 0.313 0.000 0.819 535 A HN 0.237 nan 8.150 nan 0.000 0.442 536 Q N 0.334 120.288 119.800 0.257 0.000 2.050 536 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 536 Q C 1.805 177.940 176.000 0.225 0.000 0.980 536 Q CA 1.964 57.919 55.803 0.252 0.000 0.840 536 Q CB -0.607 28.278 28.738 0.246 0.000 0.898 536 Q HN 0.626 nan 8.270 nan 0.000 0.424 537 L N 0.289 121.586 121.223 0.124 0.000 2.046 537 L HA -0.161 4.180 4.340 0.001 0.000 0.208 537 L C 2.639 179.552 176.870 0.071 0.000 1.077 537 L CA 1.815 56.703 54.840 0.080 0.000 0.747 537 L CB -1.241 40.745 42.059 -0.121 0.000 0.896 537 L HN 0.493 nan 8.230 nan 0.000 0.432 538 T N -3.688 110.904 114.554 0.063 0.000 2.812 538 T HA -0.139 4.211 4.350 0.001 0.000 0.264 538 T C 1.883 176.643 174.700 0.099 0.000 1.042 538 T CA 0.616 62.767 62.100 0.085 0.000 1.140 538 T CB -0.147 68.842 68.868 0.202 0.000 0.870 538 T HN 0.186 nan 8.240 nan 0.000 0.445 539 Q N 0.527 120.395 119.800 0.114 0.000 2.123 539 Q HA 0.161 4.502 4.340 0.001 0.000 0.199 539 Q C 2.332 178.357 176.000 0.041 0.000 0.966 539 Q CA 0.871 56.729 55.803 0.091 0.000 0.845 539 Q CB -0.158 28.649 28.738 0.115 0.000 0.907 539 Q HN 0.505 nan 8.270 nan 0.000 0.439 540 I N -0.703 119.862 120.570 -0.009 0.000 3.172 540 I HA -0.052 4.118 4.170 0.001 0.000 0.278 540 I C 1.390 177.265 176.117 -0.404 0.000 1.174 540 I CA 0.894 62.057 61.300 -0.229 0.000 1.445 540 I CB -0.725 37.041 38.000 -0.389 0.000 1.175 540 I HN 0.229 nan 8.210 nan 0.000 0.447 541 H N 0.775 119.819 119.070 -0.045 0.000 2.520 541 H HA 0.363 4.919 4.556 0.001 0.000 0.284 541 H C 1.444 176.723 175.328 -0.083 0.000 1.037 541 H CA 0.707 56.707 56.048 -0.079 0.000 1.168 541 H CB 0.612 30.299 29.762 -0.123 0.000 1.497 541 H HN 0.406 nan 8.280 nan 0.000 0.547 542 G N 1.653 110.465 108.800 0.020 0.000 2.168 542 G HA2 -0.310 3.650 3.960 0.001 0.000 0.263 542 G HA3 -0.310 3.650 3.960 0.001 0.000 0.263 542 G C 0.275 175.163 174.900 -0.020 0.000 0.977 542 G CA 0.253 45.359 45.100 0.010 0.000 0.659 542 G HN 0.353 nan 8.290 nan 0.000 0.533 543 L N -0.021 121.144 121.223 -0.095 0.000 2.578 543 L HA 0.399 4.739 4.340 0.001 0.000 0.279 543 L C 1.415 178.151 176.870 -0.223 0.000 1.227 543 L CA 1.076 55.735 54.840 -0.303 0.000 0.900 543 L CB -0.486 41.242 42.059 -0.551 0.000 1.144 543 L HN 0.681 nan 8.230 nan 0.000 0.496 544 Y N 1.848 122.195 120.300 0.078 0.000 4.897 544 Y HA -0.326 4.225 4.550 0.001 0.000 0.263 544 Y C 1.722 177.675 175.900 0.088 0.000 0.945 544 Y CA 1.356 59.513 58.100 0.096 0.000 1.858 544 Y CB -1.737 36.803 38.460 0.133 0.000 1.296 544 Y HN 0.666 nan 8.280 nan 0.000 0.490 545 R N 1.048 121.658 120.500 0.183 0.000 2.299 545 R HA 0.260 4.601 4.340 0.001 0.000 0.197 545 R C 0.497 176.863 176.300 0.109 0.000 0.971 545 R CA 0.924 57.106 56.100 0.138 0.000 1.030 545 R CB 0.294 30.655 30.300 0.102 0.000 0.932 545 R HN 0.417 nan 8.270 nan 0.000 0.477 546 S N -1.887 113.879 115.700 0.110 0.000 2.588 546 S HA 0.094 4.564 4.470 0.001 0.000 0.269 546 S C 0.628 175.289 174.600 0.102 0.000 1.157 546 S CA -0.602 57.654 58.200 0.093 0.000 0.824 546 S CB 1.554 64.800 63.200 0.077 0.000 1.126 546 S HN 0.043 nan 8.310 nan 0.000 0.464 547 S N 0.203 115.957 115.700 0.088 0.000 2.465 547 S HA -0.165 4.306 4.470 0.001 0.000 0.241 547 S C 1.125 175.782 174.600 0.095 0.000 1.000 547 S CA 1.380 59.632 58.200 0.087 0.000 0.964 547 S CB -0.849 62.390 63.200 0.066 0.000 0.763 547 S HN 0.894 nan 8.310 nan 0.000 0.512 548 D N 0.823 121.287 120.400 0.106 0.000 2.340 548 D HA 0.025 4.666 4.640 0.001 0.000 0.220 548 D C 0.130 176.555 176.300 0.208 0.000 1.039 548 D CA 0.103 54.192 54.000 0.149 0.000 0.866 548 D CB -0.067 40.824 40.800 0.152 0.000 0.913 548 D HN 0.394 nan 8.370 nan 0.000 0.523 549 K N 0.480 120.952 120.400 0.120 0.000 2.827 549 K HA 0.183 4.504 4.320 0.001 0.000 0.186 549 K C -0.147 176.481 176.600 0.047 0.000 1.093 549 K CA -0.132 56.178 56.287 0.038 0.000 0.993 549 K CB 1.232 33.711 32.500 -0.034 0.000 1.199 549 K HN 0.034 nan 8.250 nan 0.000 0.598 550 T N -3.075 111.538 114.554 0.098 0.000 3.209 550 T HA 0.306 4.656 4.350 0.001 0.000 0.295 550 T C 0.604 175.409 174.700 0.174 0.000 0.977 550 T CA -0.329 61.884 62.100 0.189 0.000 0.922 550 T CB 0.914 69.894 68.868 0.186 0.000 1.152 550 T HN 0.352 nan 8.240 nan 0.000 0.527 551 G N -1.215 107.639 108.800 0.091 0.000 2.721 551 G HA2 0.753 4.714 3.960 0.001 0.000 0.296 551 G HA3 0.753 4.714 3.960 0.001 0.000 0.296 551 G C -0.184 174.738 174.900 0.036 0.000 1.383 551 G CA -0.252 44.901 45.100 0.089 0.000 0.788 551 G HN 1.070 nan 8.290 nan 0.000 0.500 552 G N -1.558 107.283 108.800 0.068 0.000 2.265 552 G HA2 0.594 4.554 3.960 0.001 0.000 0.246 552 G HA3 0.594 4.554 3.960 0.001 0.000 0.246 552 G C -0.894 174.079 174.900 0.122 0.000 1.299 552 G CA 0.536 45.671 45.100 0.059 0.000 1.117 552 G HN 2.435 nan 8.290 nan 0.000 0.485 553 Y N -2.397 117.886 120.300 -0.029 0.000 2.741 553 Y HA 0.718 5.269 4.550 0.001 0.000 0.339 553 Y C -1.201 174.719 175.900 0.033 0.000 1.226 553 Y CA -1.802 56.261 58.100 -0.062 0.000 1.072 553 Y CB 0.551 38.949 38.460 -0.103 0.000 1.331 553 Y HN 1.439 nan 8.280 nan 0.000 0.453 554 W N 1.692 123.024 121.300 0.054 0.000 2.702 554 W HA 0.775 5.436 4.660 0.001 0.000 0.331 554 W C -1.771 174.894 176.519 0.244 0.000 1.049 554 W CA -1.117 56.228 57.345 0.001 0.000 1.230 554 W CB 2.099 31.543 29.460 -0.026 0.000 1.408 554 W HN 0.632 nan 8.180 nan 0.000 0.492 555 K N 4.806 125.564 120.400 0.597 0.000 2.535 555 K HA 0.419 4.739 4.320 0.001 0.000 0.253 555 K C -1.048 175.805 176.600 0.421 0.000 0.953 555 K CA -0.777 55.795 56.287 0.475 0.000 0.863 555 K CB 1.774 34.496 32.500 0.369 0.000 1.111 555 K HN 0.650 nan 8.250 nan 0.000 0.431 556 I N 2.350 123.233 120.570 0.522 0.000 2.396 556 I HA 0.195 4.366 4.170 0.001 0.000 0.292 556 I C 0.171 176.445 176.117 0.262 0.000 0.999 556 I CA -0.256 61.261 61.300 0.362 0.000 1.310 556 I CB 1.812 40.057 38.000 0.409 0.000 1.404 556 I HN 0.351 nan 8.210 nan 0.000 0.496 557 T N 6.859 121.517 114.554 0.173 0.000 2.809 557 T HA 0.460 4.810 4.350 0.001 0.000 0.284 557 T C 0.015 174.777 174.700 0.104 0.000 0.992 557 T CA -0.688 61.478 62.100 0.111 0.000 0.957 557 T CB 1.064 69.976 68.868 0.074 0.000 0.942 557 T HN 0.266 nan 8.240 nan 0.000 0.439 558 M N 2.564 122.223 119.600 0.098 0.000 2.197 558 M HA 0.340 4.821 4.480 0.001 0.000 0.305 558 M C 1.436 177.768 176.300 0.054 0.000 1.162 558 M CA -0.724 54.630 55.300 0.091 0.000 1.099 558 M CB 0.172 32.839 32.600 0.112 0.000 1.430 558 M HN 0.377 nan 8.290 nan 0.000 0.481 559 N N 1.564 120.292 118.700 0.047 0.000 2.289 559 N HA -0.151 4.590 4.740 0.001 0.000 0.184 559 N C 0.672 176.196 175.510 0.024 0.000 1.016 559 N CA 1.167 54.237 53.050 0.033 0.000 0.872 559 N CB -0.284 38.221 38.487 0.029 0.000 0.973 559 N HN 0.597 nan 8.380 nan 0.000 0.433 560 D N -1.352 119.062 120.400 0.024 0.000 2.328 560 D HA 0.136 4.777 4.640 0.001 0.000 0.226 560 D C 1.213 177.514 176.300 0.002 0.000 1.066 560 D CA 0.495 54.502 54.000 0.013 0.000 0.861 560 D CB -0.331 40.477 40.800 0.013 0.000 0.912 560 D HN 0.203 nan 8.370 nan 0.000 0.521 561 G N 0.250 109.052 108.800 0.004 0.000 2.199 561 G HA2 -0.306 3.655 3.960 0.001 0.000 0.254 561 G HA3 -0.306 3.655 3.960 0.001 0.000 0.254 561 G C 0.465 175.345 174.900 -0.034 0.000 0.982 561 G CA 0.419 45.513 45.100 -0.010 0.000 0.632 561 G HN 0.815 nan 8.290 nan 0.000 0.529 562 S N 0.291 115.964 115.700 -0.045 0.000 2.585 562 S HA 0.649 5.119 4.470 0.001 0.000 0.273 562 S C 0.248 174.755 174.600 -0.155 0.000 1.339 562 S CA 0.847 58.975 58.200 -0.121 0.000 1.028 562 S CB 1.746 64.864 63.200 -0.137 0.000 0.906 562 S HN 1.709 nan 8.310 nan 0.000 0.528 563 T N -0.956 113.424 114.554 -0.290 0.000 2.906 563 T HA 0.678 5.029 4.350 0.001 0.000 0.295 563 T C -1.562 172.846 174.700 -0.486 0.000 1.075 563 T CA -0.725 61.237 62.100 -0.231 0.000 1.005 563 T CB 0.794 69.605 68.868 -0.095 0.000 1.136 563 T HN 0.636 nan 8.240 nan 0.000 0.498 564 Y N 0.577 120.946 120.300 0.115 0.000 2.442 564 Y HA 0.624 5.174 4.550 0.001 0.000 0.344 564 Y C -0.040 175.908 175.900 0.080 0.000 0.976 564 Y CA -0.809 57.370 58.100 0.132 0.000 1.040 564 Y CB 2.431 41.066 38.460 0.292 0.000 1.228 564 Y HN 0.967 nan 8.280 nan 0.000 0.451 565 Q N 0.496 120.245 119.800 -0.085 0.000 2.482 565 Q HA 0.824 5.165 4.340 0.001 0.000 0.286 565 Q C -1.718 173.826 176.000 -0.760 0.000 1.007 565 Q CA -1.102 54.420 55.803 -0.469 0.000 0.801 565 Q CB 2.663 31.283 28.738 -0.197 0.000 1.455 565 Q HN 0.496 nan 8.270 nan 0.000 0.398 566 S N 0.484 115.510 115.700 -1.123 0.000 2.540 566 S HA 0.273 4.743 4.470 0.001 0.000 0.275 566 S C -1.709 172.635 174.600 -0.427 0.000 1.123 566 S CA -0.615 57.120 58.200 -0.775 0.000 0.907 566 S CB 1.677 64.346 63.200 -0.884 0.000 1.081 566 S HN 0.686 nan 8.310 nan 0.000 0.476 567 D N 3.541 123.825 120.400 -0.194 0.000 2.317 567 D HA 0.191 4.832 4.640 0.001 0.000 0.252 567 D C 1.272 177.589 176.300 0.029 0.000 1.174 567 D CA -0.198 53.773 54.000 -0.047 0.000 0.866 567 D CB 0.770 41.548 40.800 -0.036 0.000 1.127 567 D HN 0.610 nan 8.370 nan 0.000 0.467 568 L N 2.868 124.136 121.223 0.075 0.000 2.456 568 L HA -0.127 4.213 4.340 0.001 0.000 0.224 568 L C 2.158 179.186 176.870 0.264 0.000 1.148 568 L CA 0.689 55.623 54.840 0.157 0.000 0.825 568 L CB -0.370 41.732 42.059 0.073 0.000 0.937 568 L HN 0.376 nan 8.230 nan 0.000 0.450 569 S N -1.496 114.310 115.700 0.177 0.000 2.562 569 S HA 0.076 4.547 4.470 0.001 0.000 0.221 569 S C 0.645 175.318 174.600 0.123 0.000 0.975 569 S CA -0.111 58.193 58.200 0.173 0.000 0.918 569 S CB 0.054 63.322 63.200 0.113 0.000 0.772 569 S HN 0.330 nan 8.310 nan 0.000 0.531 570 K N 0.650 121.119 120.400 0.115 0.000 2.395 570 K HA 0.457 4.778 4.320 0.001 0.000 0.247 570 K C -0.942 175.741 176.600 0.137 0.000 0.973 570 K CA -0.935 55.399 56.287 0.079 0.000 0.828 570 K CB 1.716 34.234 32.500 0.031 0.000 1.272 570 K HN 0.014 nan 8.250 nan 0.000 0.439 571 K N 1.250 121.714 120.400 0.107 0.000 2.258 571 K HA 0.096 4.417 4.320 0.001 0.000 0.264 571 K C -0.506 176.208 176.600 0.189 0.000 1.007 571 K CA -0.361 56.032 56.287 0.177 0.000 0.941 571 K CB 0.342 32.832 32.500 -0.017 0.000 0.966 571 K HN 0.442 nan 8.250 nan 0.000 0.480 572 F N 2.588 122.635 119.950 0.162 0.000 2.629 572 F HA -0.080 4.447 4.527 0.001 0.000 0.369 572 F C 0.337 176.088 175.800 -0.082 0.000 1.125 572 F CA 0.601 58.616 58.000 0.025 0.000 1.330 572 F CB 0.459 39.426 39.000 -0.055 0.000 1.071 572 F HN 0.555 nan 8.300 nan 0.000 0.595 573 E N 6.156 125.821 120.200 -0.892 0.000 1.802 573 E HA -0.046 4.304 4.350 0.001 0.000 0.265 573 E C 0.165 176.528 176.600 -0.394 0.000 1.168 573 E CA -0.001 56.098 56.400 -0.502 0.000 1.033 573 E CB 0.016 29.474 29.700 -0.403 0.000 1.095 573 E HN 0.754 nan 8.360 nan 0.000 0.436 574 Y N 1.314 121.664 120.300 0.083 0.000 2.224 574 Y HA -0.242 4.309 4.550 0.001 0.000 0.289 574 Y C 2.247 178.278 175.900 0.218 0.000 1.146 574 Y CA 1.595 59.885 58.100 0.317 0.000 1.182 574 Y CB -0.148 38.495 38.460 0.304 0.000 0.983 574 Y HN 0.493 nan 8.280 nan 0.000 0.524 575 N N -0.581 118.285 118.700 0.276 0.000 2.573 575 N HA -0.102 4.638 4.740 0.001 0.000 0.187 575 N C 0.804 176.437 175.510 0.206 0.000 1.107 575 N CA 1.504 54.674 53.050 0.200 0.000 0.918 575 N CB -0.938 37.623 38.487 0.122 0.000 0.966 575 N HN 0.370 nan 8.380 nan 0.000 0.448 576 T N -4.698 109.984 114.554 0.213 0.000 3.091 576 T HA 0.151 4.502 4.350 0.001 0.000 0.277 576 T C 0.150 175.053 174.700 0.338 0.000 0.996 576 T CA -0.679 61.606 62.100 0.308 0.000 0.897 576 T CB -0.135 68.836 68.868 0.172 0.000 1.109 576 T HN 0.225 nan 8.240 nan 0.000 0.534 577 E N 2.346 122.762 120.200 0.360 0.000 2.529 577 E HA 0.044 4.395 4.350 0.001 0.000 0.259 577 E C -0.205 176.660 176.600 0.441 0.000 0.966 577 E CA 0.020 56.690 56.400 0.449 0.000 0.937 577 E CB 0.480 30.596 29.700 0.694 0.000 0.923 577 E HN 0.113 nan 8.360 nan 0.000 0.468 578 K N 4.271 124.851 120.400 0.299 0.000 2.098 578 K HA 0.368 4.688 4.320 0.001 0.000 0.244 578 K C -2.337 174.296 176.600 0.055 0.000 1.014 578 K CA -2.271 54.145 56.287 0.216 0.000 0.917 578 K CB 0.129 32.759 32.500 0.217 0.000 1.072 578 K HN 0.404 nan 8.250 nan 0.000 0.477 579 P HA 0.122 nan 4.420 nan 0.000 0.268 579 P C -2.351 174.778 177.300 -0.286 0.000 1.208 579 P CA -0.861 62.137 63.100 -0.170 0.000 0.777 579 P CB -0.271 31.428 31.700 -0.002 0.000 0.875 580 P HA 0.034 nan 4.420 nan 0.000 0.267 580 P C -0.391 176.799 177.300 -0.184 0.000 1.201 580 P CA 0.543 63.472 63.100 -0.286 0.000 0.775 580 P CB 0.144 31.730 31.700 -0.190 0.000 0.854 581 I N -1.409 119.043 120.570 -0.197 0.000 2.910 581 I HA 0.537 4.708 4.170 0.001 0.000 0.310 581 I C -0.391 175.665 176.117 -0.102 0.000 1.043 581 I CA -1.187 60.029 61.300 -0.139 0.000 1.053 581 I CB 1.840 39.726 38.000 -0.190 0.000 1.242 581 I HN -0.000 nan 8.210 nan 0.000 0.452 582 N N 3.797 122.465 118.700 -0.053 0.000 2.401 582 N HA 0.239 4.980 4.740 0.001 0.000 0.255 582 N C 1.023 176.503 175.510 -0.049 0.000 1.110 582 N CA -0.209 52.818 53.050 -0.039 0.000 0.949 582 N CB 1.483 39.964 38.487 -0.010 0.000 1.110 582 N HN 0.811 nan 8.380 nan 0.000 0.490 583 I N -0.743 119.781 120.570 -0.076 0.000 3.001 583 I HA -0.093 4.077 4.170 0.001 0.000 0.268 583 I C 0.940 177.039 176.117 -0.029 0.000 1.267 583 I CA 1.024 62.273 61.300 -0.085 0.000 1.472 583 I CB -0.040 37.865 38.000 -0.159 0.000 1.089 583 I HN 0.231 nan 8.210 nan 0.000 0.468 584 D N 1.001 121.395 120.400 -0.011 0.000 2.340 584 D HA -0.109 4.532 4.640 0.001 0.000 0.220 584 D C 1.244 177.554 176.300 0.016 0.000 1.039 584 D CA 0.370 54.376 54.000 0.009 0.000 0.866 584 D CB -0.203 40.603 40.800 0.011 0.000 0.913 584 D HN 0.606 nan 8.370 nan 0.000 0.523 585 E N 0.200 120.409 120.200 0.014 0.000 2.481 585 E HA 0.207 4.558 4.350 0.001 0.000 0.198 585 E C 0.419 177.042 176.600 0.039 0.000 1.027 585 E CA -0.256 56.160 56.400 0.027 0.000 0.900 585 E CB 0.859 30.577 29.700 0.030 0.000 0.993 585 E HN 0.324 nan 8.360 nan 0.000 0.482 586 I N 1.992 122.583 120.570 0.034 0.000 2.452 586 I HA -0.027 4.144 4.170 0.001 0.000 0.287 586 I C 1.540 177.689 176.117 0.053 0.000 1.079 586 I CA 0.034 61.364 61.300 0.049 0.000 1.387 586 I CB 0.864 38.884 38.000 0.033 0.000 1.404 586 I HN -0.070 nan 8.210 nan 0.000 0.522 587 K N 3.753 124.189 120.400 0.059 0.000 2.044 587 K HA 0.047 4.367 4.320 0.001 0.000 0.204 587 K C 0.600 177.232 176.600 0.054 0.000 1.045 587 K CA 1.207 57.525 56.287 0.051 0.000 0.951 587 K CB 0.324 32.852 32.500 0.047 0.000 0.738 587 K HN 0.837 nan 8.250 nan 0.000 0.443 588 T N -1.920 112.673 114.554 0.064 0.000 2.853 588 T HA 0.605 4.955 4.350 0.001 0.000 0.311 588 T C -0.516 174.230 174.700 0.078 0.000 1.307 588 T CA -0.893 61.243 62.100 0.062 0.000 1.019 588 T CB 1.830 70.729 68.868 0.051 0.000 1.264 588 T HN -0.016 nan 8.240 nan 0.000 0.497 589 I N 1.719 122.323 120.570 0.057 0.000 2.478 589 I HA 0.426 4.596 4.170 0.001 0.000 0.287 589 I C -0.530 175.597 176.117 0.017 0.000 1.042 589 I CA -0.803 60.532 61.300 0.057 0.000 1.067 589 I CB 2.001 40.004 38.000 0.005 0.000 1.233 589 I HN 0.838 nan 8.210 nan 0.000 0.431 590 E N 5.876 126.117 120.200 0.068 0.000 2.222 590 E HA 0.848 5.199 4.350 0.001 0.000 0.267 590 E C -1.419 175.159 176.600 -0.037 0.000 0.884 590 E CA -1.091 55.311 56.400 0.003 0.000 0.764 590 E CB 2.994 32.725 29.700 0.051 0.000 1.169 590 E HN 0.564 nan 8.360 nan 0.000 0.413 591 A N 3.199 125.909 122.820 -0.183 0.000 2.374 591 A HA 0.494 4.814 4.320 0.001 0.000 0.305 591 A C -0.914 176.424 177.584 -0.409 0.000 1.053 591 A CA -0.774 51.090 52.037 -0.288 0.000 0.726 591 A CB 1.288 20.154 19.000 -0.224 0.000 1.229 591 A HN 0.681 nan 8.150 nan 0.000 0.431 592 E N 1.878 121.708 120.200 -0.617 0.000 2.234 592 E HA 0.480 4.831 4.350 0.001 0.000 0.266 592 E C -1.329 175.065 176.600 -0.344 0.000 0.877 592 E CA -0.420 55.707 56.400 -0.455 0.000 0.758 592 E CB 2.363 31.803 29.700 -0.432 0.000 1.170 592 E HN 0.609 nan 8.360 nan 0.000 0.415 593 I N 3.255 123.670 120.570 -0.258 0.000 2.339 593 I HA 0.220 4.391 4.170 0.001 0.000 0.290 593 I C 0.092 176.126 176.117 -0.138 0.000 0.994 593 I CA -0.711 60.460 61.300 -0.216 0.000 1.191 593 I CB 0.779 38.614 38.000 -0.275 0.000 1.343 593 I HN 0.367 nan 8.210 nan 0.000 0.458 594 N N 0.000 118.690 118.700 -0.017 0.000 1.763 594 N HA 0.000 4.740 4.740 0.001 0.000 0.220 594 N CA 0.000 53.120 53.050 0.117 0.000 0.885 594 N CB 0.000 38.549 38.487 0.103 0.000 1.341 594 N HN 0.000 nan 8.380 nan 0.000 0.667