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 2wmj_1_A DATA FIRST_RESID 422 DATA SEQUENCE VDKRREINNE HPLLMMPLYA NGEEFNQGKY TFWGGDTLTG KWENIPDDLK DATA SEQUENCE PYTVIQLHPD DLPKRDGAAR DFYEHMLEEA AKYVNPKTGK NEPIPVILTV DATA SEQUENCE YTAGNMPYYT SAHWLSTSWI DKMYQKYPNL HGIFSTENYW IWANDIENKA DATA SEQUENCE ADYLKVSAKN GGYFIWAEQN NGSAIEKAFG KNGKIAFQKS VDKYWKNLIF DATA SEQUENCE MFKNTPAAEG NDSTTESYMK GLWLSNHTYQ WGGLMDTWKW YETGKWKLFA DATA SEQUENCE SGNIGKSQGD RQWLTEPESM LGEEALGVYL NGGVVYNFEH PAYTYGVNNK DATA SEQUENCE ESLLFSEVIK EFFRYVIAHP APSKEKVLED TKVFIHGDYS NKGNGKFFVN DATA SEQUENCE VNTDREQTPL YMTGRYNVIP AIPGVLKTDX XXXXXXXXXX XIQIKEITSP DATA SEQUENCE EFSSTQARKE YLNKLYPMNY EGDIFAQKLD NRWFVYNYKV NENVKQTGKL DATA SEQUENCE KFNSLEMNVE FEPHTYGIFE RISNGLKVNL NNFRTNKDSL WSNAQDANQA DATA SEQUENCE KKLPQLTKKG AIKWIEEHYI KDTQFGEKRV TKIVLRGIDK LPTIHSLSGT DATA SEQUENCE NNSYDQPSLN FDQKNHMVTI TINSNGNLEF ELHF 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 422 V HA 0.000 nan 4.120 nan 0.000 0.244 422 V C 0.000 175.998 176.094 -0.160 0.000 1.182 422 V CA 0.000 62.215 62.300 -0.142 0.000 1.235 422 V CB 0.000 31.763 31.823 -0.101 0.000 1.184 423 D N 3.582 123.900 120.400 -0.137 0.000 2.401 423 D HA 0.214 4.854 4.640 0.000 0.000 0.254 423 D C 0.112 176.307 176.300 -0.174 0.000 1.192 423 D CA 0.316 54.235 54.000 -0.134 0.000 0.885 423 D CB 0.663 41.404 40.800 -0.097 0.000 1.147 423 D HN 0.178 nan 8.370 nan 0.000 0.478 424 K N 2.581 122.867 120.400 -0.190 0.000 2.448 424 K HA 0.035 4.355 4.320 0.000 0.000 0.278 424 K C 1.250 177.748 176.600 -0.170 0.000 1.009 424 K CA 0.139 56.290 56.287 -0.227 0.000 0.995 424 K CB 0.716 33.107 32.500 -0.181 0.000 0.917 424 K HN 0.390 nan 8.250 nan 0.000 0.481 425 R N 1.518 121.895 120.500 -0.206 0.000 2.193 425 R HA -0.071 4.269 4.340 0.000 0.000 0.213 425 R C 0.589 176.672 176.300 -0.362 0.000 1.055 425 R CA 0.885 56.812 56.100 -0.288 0.000 0.995 425 R CB 0.113 30.191 30.300 -0.370 0.000 0.893 425 R HN 0.626 nan 8.270 nan 0.000 0.459 426 R N -0.416 120.010 120.500 -0.123 0.000 2.716 426 R HA 0.318 4.658 4.340 0.000 0.000 0.271 426 R C -1.649 174.742 176.300 0.152 0.000 1.028 426 R CA -0.978 55.120 56.100 -0.002 0.000 0.883 426 R CB 1.023 31.353 30.300 0.050 0.000 1.250 426 R HN -0.274 nan 8.270 nan 0.000 0.465 427 E N 1.599 121.845 120.200 0.078 0.000 2.216 427 E HA 0.469 4.819 4.350 0.000 0.000 0.279 427 E C -1.106 175.593 176.600 0.165 0.000 0.997 427 E CA -0.648 55.809 56.400 0.094 0.000 0.817 427 E CB 1.195 30.754 29.700 -0.235 0.000 1.096 427 E HN 0.551 nan 8.360 nan 0.000 0.393 428 I N 5.271 125.988 120.570 0.246 0.000 2.476 428 I HA 0.423 4.593 4.170 0.000 0.000 0.281 428 I C -0.628 175.591 176.117 0.170 0.000 1.040 428 I CA -0.712 60.684 61.300 0.159 0.000 1.094 428 I CB 0.870 38.818 38.000 -0.086 0.000 1.219 428 I HN 0.556 nan 8.210 nan 0.000 0.450 429 N N 3.747 122.552 118.700 0.174 0.000 3.378 429 N HA 0.136 4.876 4.740 0.000 0.000 0.294 429 N C 0.189 175.775 175.510 0.126 0.000 1.544 429 N CA -0.786 52.328 53.050 0.107 0.000 0.872 429 N CB -0.044 38.526 38.487 0.138 0.000 1.670 429 N HN 0.313 nan 8.380 nan 0.000 0.551 430 N N -0.087 118.677 118.700 0.107 0.000 2.205 430 N HA -0.191 4.549 4.740 0.000 0.000 0.186 430 N C 0.529 176.072 175.510 0.055 0.000 1.015 430 N CA 1.708 54.804 53.050 0.075 0.000 0.862 430 N CB -0.415 38.125 38.487 0.088 0.000 0.986 430 N HN 0.747 nan 8.380 nan 0.000 0.429 431 E N -0.868 119.393 120.200 0.101 0.000 2.299 431 E HA -0.046 4.304 4.350 0.000 0.000 0.193 431 E C -0.051 176.460 176.600 -0.148 0.000 0.998 431 E CA 0.583 56.979 56.400 -0.007 0.000 0.851 431 E CB -0.068 29.678 29.700 0.077 0.000 0.795 431 E HN 0.634 nan 8.360 nan 0.000 0.492 432 H N 0.205 119.375 119.070 0.165 0.000 2.336 432 H HA 0.189 4.745 4.556 -0.000 0.000 0.230 432 H C -2.357 173.141 175.328 0.283 0.000 1.426 432 H CA -1.959 54.288 56.048 0.332 0.000 1.359 432 H CB 0.401 30.335 29.762 0.287 0.000 1.555 432 H HN 0.095 nan 8.280 nan 0.000 0.512 433 P HA 0.066 nan 4.420 nan 0.000 0.274 433 P C -0.508 177.109 177.300 0.528 0.000 1.260 433 P CA -0.566 62.707 63.100 0.289 0.000 0.793 433 P CB 1.647 33.451 31.700 0.172 0.000 1.048 434 L N 0.745 122.291 121.223 0.539 0.000 2.406 434 L HA 0.485 4.825 4.340 0.000 0.000 0.272 434 L C -1.455 175.603 176.870 0.313 0.000 0.980 434 L CA -0.902 54.196 54.840 0.430 0.000 0.831 434 L CB 1.352 43.519 42.059 0.180 0.000 1.253 434 L HN 0.112 nan 8.230 nan 0.000 0.406 435 L N 5.714 126.977 121.223 0.065 0.000 2.276 435 L HA 0.579 4.919 4.340 0.000 0.000 0.286 435 L C -0.514 176.367 176.870 0.018 0.000 1.024 435 L CA -0.115 54.597 54.840 -0.212 0.000 0.826 435 L CB 1.051 42.611 42.059 -0.833 0.000 1.211 435 L HN 0.695 nan 8.230 nan 0.000 0.422 436 M N 5.559 125.183 119.600 0.040 0.000 2.217 436 M HA 0.266 4.746 4.480 0.000 0.000 0.354 436 M C -0.301 175.999 176.300 -0.000 0.000 1.225 436 M CA 0.384 55.673 55.300 -0.018 0.000 1.137 436 M CB 1.022 33.536 32.600 -0.142 0.000 1.576 436 M HN 0.610 nan 8.290 nan 0.000 0.461 437 M N 6.668 126.199 119.600 -0.114 0.000 2.027 437 M HA 0.371 4.851 4.480 0.000 0.000 0.329 437 M C -2.328 173.764 176.300 -0.346 0.000 0.971 437 M CA -1.821 53.285 55.300 -0.323 0.000 0.933 437 M CB 1.197 33.695 32.600 -0.169 0.000 1.392 437 M HN 0.197 nan 8.290 nan 0.000 0.394 438 P HA 0.227 nan 4.420 nan 0.000 0.275 438 P C -1.302 175.937 177.300 -0.102 0.000 1.227 438 P CA -0.093 62.936 63.100 -0.118 0.000 0.781 438 P CB 0.884 32.627 31.700 0.071 0.000 0.906 439 L N 3.557 124.785 121.223 0.008 0.000 2.446 439 L HA 0.351 4.691 4.340 0.000 0.000 0.268 439 L C -0.775 176.285 176.870 0.316 0.000 0.975 439 L CA -0.829 53.925 54.840 -0.143 0.000 0.848 439 L CB 1.422 42.948 42.059 -0.889 0.000 1.225 439 L HN 0.304 nan 8.230 nan 0.000 0.410 440 Y N 2.036 122.502 120.300 0.277 0.000 2.341 440 Y HA 0.498 5.048 4.550 0.000 0.000 0.340 440 Y C 0.794 177.026 175.900 0.553 0.000 0.997 440 Y CA -0.759 57.570 58.100 0.382 0.000 1.149 440 Y CB 1.723 40.303 38.460 0.200 0.000 1.171 440 Y HN 0.598 nan 8.280 nan 0.000 0.494 441 A N 3.750 126.778 122.820 0.346 0.000 2.511 441 A HA 0.074 4.394 4.320 0.000 0.000 0.242 441 A C 0.407 177.944 177.584 -0.078 0.000 1.069 441 A CA -0.357 51.536 52.037 -0.240 0.000 0.763 441 A CB -0.064 18.208 19.000 -1.213 0.000 1.001 441 A HN 0.735 nan 8.150 nan 0.000 0.498 442 N N 2.421 120.945 118.700 -0.294 0.000 2.437 442 N HA 0.201 4.941 4.740 0.000 0.000 0.243 442 N C 1.195 176.557 175.510 -0.247 0.000 1.041 442 N CA 0.561 53.306 53.050 -0.508 0.000 0.940 442 N CB 1.152 39.112 38.487 -0.877 0.000 1.133 442 N HN 0.614 nan 8.380 nan 0.000 0.506 443 G N 2.955 111.724 108.800 -0.051 0.000 2.408 443 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 443 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 443 G C 1.151 176.067 174.900 0.027 0.000 1.150 443 G CA 0.501 45.591 45.100 -0.016 0.000 0.776 443 G HN 0.650 nan 8.290 nan 0.000 0.542 444 E N 0.485 120.693 120.200 0.012 0.000 2.070 444 E HA -0.158 4.192 4.350 0.000 0.000 0.197 444 E C 2.425 178.980 176.600 -0.074 0.000 1.004 444 E CA 1.379 57.771 56.400 -0.013 0.000 0.805 444 E CB -0.122 29.575 29.700 -0.005 0.000 0.744 444 E HN 0.556 nan 8.360 nan 0.000 0.451 445 E N -0.044 120.072 120.200 -0.140 0.000 2.107 445 E HA -0.158 4.192 4.350 0.000 0.000 0.191 445 E C 1.885 178.383 176.600 -0.169 0.000 0.982 445 E CA 0.490 56.794 56.400 -0.160 0.000 0.809 445 E CB -0.166 29.413 29.700 -0.201 0.000 0.756 445 E HN 0.189 nan 8.360 nan 0.000 0.459 446 F N 2.819 122.607 119.950 -0.270 0.000 2.091 446 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 446 F C 1.901 177.543 175.800 -0.263 0.000 1.103 446 F CA 1.446 59.253 58.000 -0.322 0.000 1.228 446 F CB -0.172 38.664 39.000 -0.273 0.000 0.984 446 F HN -0.066 nan 8.300 nan 0.000 0.477 447 N N 0.103 118.717 118.700 -0.143 0.000 2.272 447 N HA -0.165 4.575 4.740 0.000 0.000 0.185 447 N C 1.416 176.771 175.510 -0.258 0.000 1.014 447 N CA 1.073 54.006 53.050 -0.194 0.000 0.870 447 N CB -0.359 38.090 38.487 -0.062 0.000 0.975 447 N HN 0.449 nan 8.380 nan 0.000 0.433 448 Q N -0.601 119.054 119.800 -0.241 0.000 2.365 448 Q HA 0.194 4.534 4.340 0.000 0.000 0.203 448 Q C 0.791 176.635 176.000 -0.261 0.000 0.929 448 Q CA 0.189 55.868 55.803 -0.206 0.000 0.948 448 Q CB 0.166 28.818 28.738 -0.144 0.000 1.043 448 Q HN 0.414 nan 8.270 nan 0.000 0.505 449 G N 1.082 109.625 108.800 -0.428 0.000 2.136 449 G HA2 -0.202 3.758 3.960 0.000 0.000 0.242 449 G HA3 -0.202 3.758 3.960 0.000 0.000 0.242 449 G C -0.048 174.605 174.900 -0.412 0.000 0.989 449 G CA -0.068 44.758 45.100 -0.458 0.000 0.682 449 G HN 0.086 nan 8.290 nan 0.000 0.522 450 K N -0.310 119.836 120.400 -0.423 0.000 2.207 450 K HA 0.570 4.890 4.320 0.000 0.000 0.255 450 K C -0.993 175.377 176.600 -0.385 0.000 0.941 450 K CA -0.800 55.325 56.287 -0.271 0.000 0.825 450 K CB 1.506 33.915 32.500 -0.151 0.000 1.119 450 K HN 0.187 nan 8.250 nan 0.000 0.430 451 Y N 1.113 121.302 120.300 -0.185 0.000 2.587 451 Y HA 0.203 4.753 4.550 0.000 0.000 0.328 451 Y C 0.585 176.352 175.900 -0.222 0.000 0.980 451 Y CA -0.497 57.457 58.100 -0.244 0.000 1.272 451 Y CB 1.252 39.216 38.460 -0.827 0.000 1.094 451 Y HN 0.533 nan 8.280 nan 0.000 0.503 452 T N -1.253 113.265 114.554 -0.060 0.000 2.883 452 T HA 0.738 5.088 4.350 0.000 0.000 0.296 452 T C -1.052 173.466 174.700 -0.303 0.000 1.117 452 T CA -0.885 61.110 62.100 -0.175 0.000 1.006 452 T CB 1.611 70.413 68.868 -0.110 0.000 1.191 452 T HN 0.078 nan 8.240 nan 0.000 0.508 453 F N -0.270 119.772 119.950 0.154 0.000 2.522 453 F HA 0.594 5.121 4.527 -0.000 0.000 0.324 453 F C -0.222 175.638 175.800 0.101 0.000 1.077 453 F CA -1.388 56.717 58.000 0.176 0.000 0.944 453 F CB 1.212 40.362 39.000 0.251 0.000 1.175 453 F HN 0.633 nan 8.300 nan 0.000 0.468 454 W N 1.655 123.156 121.300 0.335 0.000 2.264 454 W HA 0.383 5.043 4.660 0.000 0.000 0.331 454 W C 1.145 177.796 176.519 0.221 0.000 1.364 454 W CA 1.370 58.852 57.345 0.229 0.000 1.253 454 W CB 0.302 29.876 29.460 0.191 0.000 1.215 454 W HN 0.854 nan 8.180 nan 0.000 0.561 455 G N 1.322 110.398 108.800 0.459 0.000 2.194 455 G HA2 -0.094 3.866 3.960 0.000 0.000 0.236 455 G HA3 -0.094 3.866 3.960 0.000 0.000 0.236 455 G C 0.967 176.012 174.900 0.242 0.000 0.987 455 G CA 0.139 45.435 45.100 0.328 0.000 0.635 455 G HN 1.770 nan 8.290 nan 0.000 0.520 456 G N -0.515 108.425 108.800 0.233 0.000 2.162 456 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 456 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 456 G C 0.114 175.132 174.900 0.197 0.000 0.976 456 G CA 0.861 46.071 45.100 0.184 0.000 0.655 456 G HN 0.945 nan 8.290 nan 0.000 0.533 457 D N 1.180 121.712 120.400 0.220 0.000 2.400 457 D HA 0.466 5.106 4.640 0.000 0.000 0.238 457 D C 1.201 177.681 176.300 0.300 0.000 1.157 457 D CA 1.336 55.444 54.000 0.180 0.000 0.889 457 D CB 0.991 41.838 40.800 0.078 0.000 1.199 457 D HN 0.539 nan 8.370 nan 0.000 0.436 458 T N -1.651 113.045 114.554 0.237 0.000 2.942 458 T HA 0.350 4.700 4.350 0.000 0.000 0.289 458 T C 1.260 176.097 174.700 0.229 0.000 1.044 458 T CA -0.943 61.357 62.100 0.334 0.000 1.023 458 T CB 1.238 70.246 68.868 0.235 0.000 1.123 458 T HN 0.274 nan 8.240 nan 0.000 0.512 459 L N 0.668 122.079 121.223 0.313 0.000 2.017 459 L HA -0.072 4.268 4.340 0.000 0.000 0.208 459 L C 2.673 179.592 176.870 0.082 0.000 1.073 459 L CA 1.829 56.749 54.840 0.134 0.000 0.745 459 L CB -0.680 41.490 42.059 0.184 0.000 0.894 459 L HN 0.919 nan 8.230 nan 0.000 0.432 460 T N -0.848 113.779 114.554 0.121 0.000 2.770 460 T HA -0.088 4.262 4.350 0.000 0.000 0.263 460 T C 1.570 176.358 174.700 0.147 0.000 1.039 460 T CA 1.169 63.347 62.100 0.130 0.000 1.142 460 T CB -0.525 68.479 68.868 0.227 0.000 0.868 460 T HN 0.608 nan 8.240 nan 0.000 0.435 461 G N 1.308 110.192 108.800 0.139 0.000 2.408 461 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 461 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 461 G C 1.633 176.574 174.900 0.068 0.000 1.150 461 G CA 1.101 46.267 45.100 0.110 0.000 0.776 461 G HN 0.340 nan 8.290 nan 0.000 0.542 462 K N 0.224 120.660 120.400 0.058 0.000 2.002 462 K HA -0.102 4.218 4.320 0.000 0.000 0.209 462 K C 2.057 178.665 176.600 0.013 0.000 1.048 462 K CA 1.226 57.518 56.287 0.008 0.000 0.930 462 K CB -0.692 31.789 32.500 -0.031 0.000 0.714 462 K HN 0.471 nan 8.250 nan 0.000 0.438 463 W N 1.805 123.018 121.300 -0.145 0.000 2.318 463 W HA -0.252 4.408 4.660 -0.000 0.000 0.313 463 W C 1.373 177.810 176.519 -0.137 0.000 1.221 463 W CA 2.028 59.261 57.345 -0.186 0.000 1.266 463 W CB -0.084 29.176 29.460 -0.333 0.000 1.150 463 W HN 0.252 nan 8.180 nan 0.000 0.496 464 E N -0.092 120.072 120.200 -0.060 0.000 2.110 464 E HA -0.238 4.112 4.350 0.000 0.000 0.193 464 E C 1.597 178.123 176.600 -0.123 0.000 0.988 464 E CA 1.446 57.806 56.400 -0.068 0.000 0.804 464 E CB -0.571 29.191 29.700 0.104 0.000 0.745 464 E HN 0.534 nan 8.360 nan 0.000 0.458 465 N N 0.292 118.935 118.700 -0.095 0.000 2.467 465 N HA 0.060 4.800 4.740 0.000 0.000 0.184 465 N C 0.106 175.549 175.510 -0.111 0.000 1.106 465 N CA -0.279 52.726 53.050 -0.076 0.000 0.892 465 N CB 0.284 38.751 38.487 -0.034 0.000 0.969 465 N HN 0.047 nan 8.380 nan 0.000 0.454 466 I N 2.578 123.022 120.570 -0.209 0.000 2.598 466 I HA 0.064 4.234 4.170 0.000 0.000 0.284 466 I C -2.085 173.934 176.117 -0.163 0.000 1.140 466 I CA -1.781 59.400 61.300 -0.197 0.000 1.420 466 I CB 0.430 38.210 38.000 -0.367 0.000 1.387 466 I HN -0.255 nan 8.210 nan 0.000 0.553 467 P HA -0.074 nan 4.420 nan 0.000 0.263 467 P C 0.091 177.355 177.300 -0.060 0.000 1.175 467 P CA 0.177 63.266 63.100 -0.018 0.000 0.761 467 P CB 0.452 32.181 31.700 0.049 0.000 0.794 468 D N 1.917 122.283 120.400 -0.057 0.000 2.182 468 D HA -0.179 4.461 4.640 0.000 0.000 0.201 468 D C 1.361 177.659 176.300 -0.004 0.000 0.986 468 D CA 1.323 55.290 54.000 -0.056 0.000 0.847 468 D CB -0.312 40.475 40.800 -0.022 0.000 0.942 468 D HN 0.573 nan 8.370 nan 0.000 0.467 469 D N 0.338 120.757 120.400 0.031 0.000 2.269 469 D HA -0.133 4.507 4.640 0.000 0.000 0.208 469 D C 2.075 178.475 176.300 0.166 0.000 0.963 469 D CA 0.378 54.426 54.000 0.079 0.000 0.864 469 D CB -0.380 40.454 40.800 0.056 0.000 0.936 469 D HN 0.280 nan 8.370 nan 0.000 0.505 470 L N -0.117 121.196 121.223 0.151 0.000 2.416 470 L HA 0.064 4.404 4.340 0.000 0.000 0.216 470 L C 2.543 179.547 176.870 0.224 0.000 1.098 470 L CA 0.113 55.119 54.840 0.278 0.000 0.840 470 L CB -0.089 42.131 42.059 0.268 0.000 0.981 470 L HN -0.121 nan 8.230 nan 0.000 0.462 471 K N 0.670 121.071 120.400 0.002 0.000 2.113 471 K HA -0.186 4.134 4.320 0.000 0.000 0.208 471 K C -0.625 176.034 176.600 0.099 0.000 1.047 471 K CA 1.466 57.679 56.287 -0.123 0.000 0.928 471 K CB -1.008 31.304 32.500 -0.313 0.000 0.716 471 K HN 0.310 nan 8.250 nan 0.000 0.446 472 P HA -0.091 nan 4.420 nan 0.000 0.237 472 P C 0.005 177.111 177.300 -0.323 0.000 1.178 472 P CA 1.037 64.011 63.100 -0.210 0.000 0.766 472 P CB 0.068 31.480 31.700 -0.480 0.000 0.876 473 Y N -1.401 119.064 120.300 0.273 0.000 2.641 473 Y HA 0.235 4.785 4.550 0.000 0.000 0.248 473 Y C 0.769 176.907 175.900 0.397 0.000 1.170 473 Y CA -0.433 57.882 58.100 0.359 0.000 1.201 473 Y CB -0.204 38.482 38.460 0.377 0.000 1.232 473 Y HN -0.151 nan 8.280 nan 0.000 0.537 474 T N -1.512 113.285 114.554 0.406 0.000 2.841 474 T HA 0.787 5.137 4.350 0.000 0.000 0.283 474 T C -0.871 174.020 174.700 0.318 0.000 1.000 474 T CA -0.787 61.501 62.100 0.312 0.000 0.977 474 T CB 2.129 71.145 68.868 0.247 0.000 0.979 474 T HN -0.187 nan 8.240 nan 0.000 0.446 475 V N 3.936 123.964 119.914 0.191 0.000 2.638 475 V HA 0.398 4.518 4.120 0.000 0.000 0.306 475 V C -0.087 176.018 176.094 0.017 0.000 1.052 475 V CA -1.192 61.163 62.300 0.092 0.000 0.885 475 V CB 1.904 33.747 31.823 0.034 0.000 0.999 475 V HN 0.877 nan 8.190 nan 0.000 0.424 476 I N 4.204 124.752 120.570 -0.036 0.000 2.587 476 I HA 0.117 4.287 4.170 0.000 0.000 0.284 476 I C 0.484 176.528 176.117 -0.121 0.000 1.134 476 I CA 0.674 61.920 61.300 -0.089 0.000 1.410 476 I CB 0.600 38.521 38.000 -0.131 0.000 1.392 476 I HN 0.767 nan 8.210 nan 0.000 0.545 477 Q N 7.861 127.591 119.800 -0.116 0.000 2.400 477 Q HA 0.395 4.735 4.340 0.000 0.000 0.255 477 Q C -1.294 174.699 176.000 -0.011 0.000 1.008 477 Q CA -0.656 55.093 55.803 -0.090 0.000 0.841 477 Q CB 1.056 29.719 28.738 -0.125 0.000 1.220 477 Q HN 0.574 nan 8.270 nan 0.000 0.474 478 L N 3.845 125.073 121.223 0.007 0.000 2.349 478 L HA 0.359 4.699 4.340 0.000 0.000 0.275 478 L C 0.183 177.206 176.870 0.255 0.000 1.115 478 L CA -0.392 54.553 54.840 0.175 0.000 0.820 478 L CB 0.685 42.868 42.059 0.207 0.000 1.135 478 L HN 0.540 nan 8.230 nan 0.000 0.445 479 H N 5.220 124.383 119.070 0.154 0.000 2.667 479 H HA 0.305 4.861 4.556 0.000 0.000 0.353 479 H C -2.323 172.940 175.328 -0.109 0.000 1.072 479 H CA -1.870 54.116 56.048 -0.103 0.000 1.214 479 H CB 3.044 32.365 29.762 -0.735 0.000 1.600 479 H HN 0.301 nan 8.280 nan 0.000 0.527 480 P HA 0.014 nan 4.420 nan 0.000 0.245 480 P C 0.592 177.816 177.300 -0.127 0.000 1.206 480 P CA 0.328 63.261 63.100 -0.279 0.000 0.781 480 P CB 0.908 32.350 31.700 -0.430 0.000 0.994 481 D N 2.071 122.573 120.400 0.169 0.000 4.078 481 D HA -0.239 4.401 4.640 0.000 0.000 0.196 481 D C 0.316 176.675 176.300 0.100 0.000 0.717 481 D CA 2.539 56.662 54.000 0.206 0.000 0.950 481 D CB -1.360 39.629 40.800 0.316 0.000 0.423 481 D HN 0.271 nan 8.370 nan 0.000 0.373 482 D N 0.684 121.166 120.400 0.137 0.000 2.525 482 D HA 0.145 4.785 4.640 0.000 0.000 0.229 482 D C 0.557 176.866 176.300 0.015 0.000 1.202 482 D CA -0.365 53.698 54.000 0.105 0.000 0.828 482 D CB -1.056 39.860 40.800 0.193 0.000 1.008 482 D HN 0.427 nan 8.370 nan 0.000 0.493 483 L N 0.620 121.760 121.223 -0.137 0.000 2.573 483 L HA 0.042 4.382 4.340 0.000 0.000 0.290 483 L C -1.721 175.050 176.870 -0.165 0.000 1.247 483 L CA -0.943 53.731 54.840 -0.276 0.000 0.876 483 L CB -0.199 41.545 42.059 -0.525 0.000 1.123 483 L HN -0.142 nan 8.230 nan 0.000 0.505 484 P HA -0.083 nan 4.420 nan 0.000 0.261 484 P C -0.966 176.241 177.300 -0.155 0.000 1.165 484 P CA 0.423 63.465 63.100 -0.097 0.000 0.759 484 P CB 0.212 31.878 31.700 -0.057 0.000 0.772 485 K N 4.951 125.287 120.400 -0.107 0.000 2.278 485 K HA 0.159 4.479 4.320 0.000 0.000 0.237 485 K C 0.608 176.879 176.600 -0.548 0.000 1.229 485 K CA -0.131 56.105 56.287 -0.085 0.000 1.155 485 K CB -0.231 32.343 32.500 0.125 0.000 1.590 485 K HN 0.492 nan 8.250 nan 0.000 0.290 486 R N -1.008 118.922 120.500 -0.950 0.000 2.733 486 R HA 0.259 4.599 4.340 0.000 0.000 0.272 486 R C -1.515 173.943 176.300 -1.404 0.000 1.029 486 R CA -1.158 54.131 56.100 -1.350 0.000 0.888 486 R CB 0.469 30.398 30.300 -0.619 0.000 1.251 486 R HN 0.031 nan 8.270 nan 0.000 0.464 487 D N -0.406 119.162 120.400 -1.387 0.000 2.455 487 D HA 0.308 4.948 4.640 0.000 0.000 0.241 487 D C 1.195 177.282 176.300 -0.356 0.000 1.138 487 D CA 2.411 55.961 54.000 -0.750 0.000 0.877 487 D CB 0.702 41.276 40.800 -0.377 0.000 1.187 487 D HN 0.780 nan 8.370 nan 0.000 0.451 488 G N 2.335 111.008 108.800 -0.212 0.000 2.268 488 G HA2 -0.339 3.621 3.960 0.000 0.000 0.240 488 G HA3 -0.339 3.621 3.960 0.000 0.000 0.240 488 G C 1.228 176.052 174.900 -0.126 0.000 1.010 488 G CA 0.526 45.544 45.100 -0.137 0.000 0.618 488 G HN 0.867 nan 8.290 nan 0.000 0.516 489 A N 0.841 123.538 122.820 -0.205 0.000 1.858 489 A HA 0.398 4.718 4.320 0.000 0.000 0.216 489 A C 2.881 180.164 177.584 -0.501 0.000 1.190 489 A CA 3.304 55.137 52.037 -0.339 0.000 0.617 489 A CB -1.052 17.703 19.000 -0.408 0.000 0.827 489 A HN 1.824 nan 8.150 nan 0.000 0.443 490 A N -0.463 122.088 122.820 -0.450 0.000 1.902 490 A HA -0.147 4.173 4.320 0.000 0.000 0.217 490 A C 2.245 179.539 177.584 -0.483 0.000 1.181 490 A CA 1.483 53.177 52.037 -0.570 0.000 0.623 490 A CB -0.492 18.166 19.000 -0.571 0.000 0.818 490 A HN 0.541 nan 8.150 nan 0.000 0.443 491 R N -0.519 119.708 120.500 -0.454 0.000 2.083 491 R HA -0.165 4.175 4.340 0.000 0.000 0.237 491 R C 2.032 178.362 176.300 0.049 0.000 1.137 491 R CA 1.539 57.388 56.100 -0.419 0.000 0.951 491 R CB -0.449 29.524 30.300 -0.544 0.000 0.851 491 R HN 0.644 nan 8.270 nan 0.000 0.434 492 D N 0.264 120.712 120.400 0.079 0.000 2.084 492 D HA -0.189 4.451 4.640 0.000 0.000 0.194 492 D C 1.716 178.263 176.300 0.411 0.000 0.990 492 D CA 1.145 55.318 54.000 0.288 0.000 0.826 492 D CB -0.109 40.937 40.800 0.410 0.000 0.971 492 D HN 0.077 nan 8.370 nan 0.000 0.453 493 F N 0.348 120.391 119.950 0.156 0.000 2.095 493 F HA -0.264 4.263 4.527 0.000 0.000 0.298 493 F C 2.200 178.184 175.800 0.305 0.000 1.104 493 F CA 1.421 59.550 58.000 0.214 0.000 1.232 493 F CB -0.432 38.431 39.000 -0.228 0.000 0.987 493 F HN -0.030 nan 8.300 nan 0.000 0.475 494 Y N 1.053 121.547 120.300 0.324 0.000 2.181 494 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 494 Y C 2.469 178.472 175.900 0.173 0.000 1.146 494 Y CA 1.436 59.702 58.100 0.276 0.000 1.164 494 Y CB -1.266 37.428 38.460 0.390 0.000 0.982 494 Y HN 0.251 nan 8.280 nan 0.000 0.515 495 E N -1.213 119.239 120.200 0.420 0.000 2.077 495 E HA -0.258 4.092 4.350 0.000 0.000 0.193 495 E C 2.216 178.864 176.600 0.080 0.000 0.989 495 E CA 1.132 57.687 56.400 0.259 0.000 0.800 495 E CB -0.367 29.538 29.700 0.343 0.000 0.746 495 E HN 0.495 nan 8.360 nan 0.000 0.452 496 H N 0.362 119.383 119.070 -0.081 0.000 2.319 496 H HA -0.144 4.412 4.556 0.000 0.000 0.297 496 H C 1.943 177.107 175.328 -0.274 0.000 1.097 496 H CA 1.515 57.379 56.048 -0.307 0.000 1.285 496 H CB 0.170 29.501 29.762 -0.718 0.000 1.368 496 H HN 0.122 nan 8.280 nan 0.000 0.495 497 M N 0.308 119.860 119.600 -0.080 0.000 2.200 497 M HA -0.080 4.400 4.480 0.000 0.000 0.265 497 M C 2.809 179.012 176.300 -0.162 0.000 1.066 497 M CA 0.671 55.929 55.300 -0.069 0.000 1.127 497 M CB -0.902 31.730 32.600 0.053 0.000 1.379 497 M HN 0.251 nan 8.290 nan 0.000 0.420 498 L N -0.273 120.796 121.223 -0.256 0.000 2.131 498 L HA -0.194 4.146 4.340 0.000 0.000 0.210 498 L C 2.560 179.148 176.870 -0.471 0.000 1.092 498 L CA 0.950 55.449 54.840 -0.568 0.000 0.759 498 L CB -0.483 40.935 42.059 -1.069 0.000 0.903 498 L HN 0.289 nan 8.230 nan 0.000 0.435 499 E N -0.062 119.987 120.200 -0.251 0.000 2.047 499 E HA -0.267 4.083 4.350 0.000 0.000 0.191 499 E C 1.979 178.506 176.600 -0.121 0.000 0.987 499 E CA 1.129 57.476 56.400 -0.087 0.000 0.799 499 E CB -0.049 29.590 29.700 -0.102 0.000 0.752 499 E HN 0.510 nan 8.360 nan 0.000 0.449 500 E N 0.595 120.679 120.200 -0.193 0.000 2.058 500 E HA -0.195 4.155 4.350 0.000 0.000 0.194 500 E C 2.004 178.565 176.600 -0.065 0.000 0.997 500 E CA 1.142 57.466 56.400 -0.127 0.000 0.801 500 E CB -0.020 29.608 29.700 -0.120 0.000 0.746 500 E HN 0.170 nan 8.360 nan 0.000 0.450 501 A N 1.117 123.863 122.820 -0.124 0.000 1.877 501 A HA -0.110 4.210 4.320 0.000 0.000 0.216 501 A C 2.389 179.911 177.584 -0.104 0.000 1.186 501 A CA 1.912 53.848 52.037 -0.168 0.000 0.620 501 A CB -0.790 18.056 19.000 -0.256 0.000 0.822 501 A HN 0.420 nan 8.150 nan 0.000 0.443 502 A N 0.627 123.410 122.820 -0.061 0.000 1.930 502 A HA -0.127 4.193 4.320 0.000 0.000 0.217 502 A C 1.907 179.511 177.584 0.033 0.000 1.175 502 A CA 1.650 53.703 52.037 0.028 0.000 0.627 502 A CB -0.394 18.712 19.000 0.175 0.000 0.815 502 A HN 0.641 nan 8.150 nan 0.000 0.443 503 K N -1.172 119.243 120.400 0.024 0.000 2.446 503 K HA 0.106 4.426 4.320 0.000 0.000 0.203 503 K C -0.150 176.466 176.600 0.026 0.000 1.027 503 K CA -0.611 55.684 56.287 0.015 0.000 1.166 503 K CB -0.389 32.106 32.500 -0.008 0.000 0.869 503 K HN 0.380 nan 8.250 nan 0.000 0.504 504 Y N 1.903 122.168 120.300 -0.059 0.000 2.717 504 Y HA 0.003 4.553 4.550 0.000 0.000 0.330 504 Y C -0.380 175.518 175.900 -0.005 0.000 1.217 504 Y CA -0.061 58.017 58.100 -0.037 0.000 1.506 504 Y CB 0.593 39.007 38.460 -0.077 0.000 1.268 504 Y HN -0.145 nan 8.280 nan 0.000 0.561 505 V N 7.429 126.864 119.914 -0.798 0.000 2.384 505 V HA 0.130 4.250 4.120 0.000 0.000 0.287 505 V C -0.185 175.393 176.094 -0.861 0.000 1.020 505 V CA -1.254 60.688 62.300 -0.596 0.000 0.850 505 V CB 1.211 32.854 31.823 -0.299 0.000 0.987 505 V HN 0.792 nan 8.190 nan 0.000 0.436 506 N N 7.747 126.182 118.700 -0.441 0.000 2.438 506 N HA 0.208 4.948 4.740 0.000 0.000 0.267 506 N C -2.472 172.993 175.510 -0.074 0.000 1.222 506 N CA -1.309 51.675 53.050 -0.110 0.000 0.930 506 N CB 1.179 39.732 38.487 0.109 0.000 1.083 506 N HN 0.373 nan 8.380 nan 0.000 0.476 507 P HA 0.193 nan 4.420 nan 0.000 0.197 507 P C 0.361 177.673 177.300 0.019 0.000 1.820 507 P CA -0.434 62.656 63.100 -0.016 0.000 1.188 507 P CB 0.407 32.087 31.700 -0.033 0.000 1.828 508 K N 0.809 121.227 120.400 0.031 0.000 2.125 508 K HA -0.286 4.034 4.320 0.000 0.000 0.232 508 K C 1.308 177.918 176.600 0.016 0.000 0.868 508 K CA 2.876 59.179 56.287 0.026 0.000 1.003 508 K CB -2.529 29.992 32.500 0.036 0.000 0.615 508 K HN 0.231 nan 8.250 nan 0.000 0.685 509 T N -2.896 111.672 114.554 0.022 0.000 3.160 509 T HA 0.183 4.533 4.350 0.000 0.000 0.257 509 T C 1.583 176.283 174.700 0.000 0.000 1.147 509 T CA 0.798 62.908 62.100 0.017 0.000 1.064 509 T CB -0.512 68.376 68.868 0.033 0.000 0.949 509 T HN 0.799 nan 8.240 nan 0.000 0.526 510 G N 1.528 110.317 108.800 -0.018 0.000 2.205 510 G HA2 -0.329 3.631 3.960 0.000 0.000 0.269 510 G HA3 -0.329 3.631 3.960 0.000 0.000 0.269 510 G C 0.043 174.919 174.900 -0.040 0.000 0.977 510 G CA 0.673 45.751 45.100 -0.035 0.000 0.652 510 G HN 0.682 nan 8.290 nan 0.000 0.539 511 K N 0.447 120.832 120.400 -0.024 0.000 2.205 511 K HA 0.303 4.623 4.320 0.000 0.000 0.279 511 K C 0.233 176.815 176.600 -0.030 0.000 1.027 511 K CA -0.695 55.584 56.287 -0.013 0.000 0.932 511 K CB 0.635 33.145 32.500 0.017 0.000 1.032 511 K HN 0.153 nan 8.250 nan 0.000 0.466 512 N N 3.003 121.687 118.700 -0.027 0.000 2.429 512 N HA -0.092 4.648 4.740 0.000 0.000 0.271 512 N C -1.076 174.455 175.510 0.034 0.000 1.272 512 N CA 0.552 53.591 53.050 -0.019 0.000 0.921 512 N CB 0.300 38.779 38.487 -0.013 0.000 1.128 512 N HN 0.443 nan 8.380 nan 0.000 0.481 513 E N 4.279 124.532 120.200 0.089 0.000 2.593 513 E HA 0.251 4.601 4.350 0.000 0.000 0.232 513 E C -2.388 174.308 176.600 0.160 0.000 1.026 513 E CA -1.838 54.656 56.400 0.157 0.000 0.772 513 E CB 1.047 30.894 29.700 0.244 0.000 1.310 513 E HN 0.515 nan 8.360 nan 0.000 0.413 514 P HA -0.044 nan 4.420 nan 0.000 0.262 514 P C -0.249 176.906 177.300 -0.242 0.000 1.182 514 P CA 0.405 63.478 63.100 -0.045 0.000 0.761 514 P CB 0.465 32.151 31.700 -0.024 0.000 0.795 515 I N 6.168 126.472 120.570 -0.443 0.000 2.533 515 I HA 0.116 4.286 4.170 0.000 0.000 0.284 515 I C -1.633 174.068 176.117 -0.693 0.000 1.109 515 I CA -2.024 58.725 61.300 -0.918 0.000 1.412 515 I CB 0.532 37.906 38.000 -1.042 0.000 1.396 515 I HN 0.185 nan 8.210 nan 0.000 0.543 516 P HA 0.147 nan 4.420 nan 0.000 0.276 516 P C -0.797 176.209 177.300 -0.489 0.000 1.230 516 P CA -0.009 62.695 63.100 -0.661 0.000 0.776 516 P CB 1.406 32.770 31.700 -0.560 0.000 0.888 517 V N 5.057 124.721 119.914 -0.416 0.000 2.735 517 V HA 0.444 4.564 4.120 0.000 0.000 0.310 517 V C 0.363 176.343 176.094 -0.190 0.000 1.061 517 V CA -0.732 61.401 62.300 -0.279 0.000 0.913 517 V CB 2.231 33.880 31.823 -0.290 0.000 1.005 517 V HN 0.417 nan 8.190 nan 0.000 0.428 518 I N 4.242 124.721 120.570 -0.151 0.000 2.474 518 I HA 0.482 4.652 4.170 0.000 0.000 0.294 518 I C -0.784 175.239 176.117 -0.157 0.000 1.005 518 I CA -0.465 60.770 61.300 -0.108 0.000 1.113 518 I CB 1.857 39.804 38.000 -0.089 0.000 1.289 518 I HN 0.331 nan 8.210 nan 0.000 0.436 519 L N 5.120 126.231 121.223 -0.186 0.000 2.295 519 L HA 0.431 4.771 4.340 0.000 0.000 0.285 519 L C -0.092 176.748 176.870 -0.050 0.000 1.035 519 L CA -0.646 54.008 54.840 -0.310 0.000 0.806 519 L CB 1.541 43.320 42.059 -0.466 0.000 1.214 519 L HN 0.527 nan 8.230 nan 0.000 0.426 520 T N 2.449 117.034 114.554 0.052 0.000 2.738 520 T HA 0.137 4.487 4.350 0.000 0.000 0.293 520 T C 1.029 175.760 174.700 0.051 0.000 0.913 520 T CA -0.390 61.764 62.100 0.090 0.000 1.103 520 T CB 0.924 69.770 68.868 -0.036 0.000 0.880 520 T HN 0.567 nan 8.240 nan 0.000 0.526 521 V N 1.036 120.913 119.914 -0.061 0.000 3.645 521 V HA 0.481 4.601 4.120 0.000 0.000 0.275 521 V C -0.167 175.826 176.094 -0.168 0.000 1.356 521 V CA -0.037 62.202 62.300 -0.103 0.000 1.051 521 V CB -0.530 31.165 31.823 -0.213 0.000 0.828 521 V HN 0.738 nan 8.190 nan 0.000 0.441 522 Y N 0.019 120.098 120.300 -0.368 0.000 2.362 522 Y HA 0.662 5.212 4.550 0.000 0.000 0.326 522 Y C -0.671 175.021 175.900 -0.347 0.000 1.083 522 Y CA 0.021 57.915 58.100 -0.344 0.000 1.073 522 Y CB 1.972 40.211 38.460 -0.368 0.000 1.211 522 Y HN 0.095 nan 8.280 nan 0.000 0.433 523 T N 3.868 118.105 114.554 -0.528 0.000 2.885 523 T HA 0.541 4.891 4.350 0.000 0.000 0.322 523 T C -0.588 173.843 174.700 -0.448 0.000 1.387 523 T CA 0.137 62.018 62.100 -0.365 0.000 1.041 523 T CB 1.089 69.803 68.868 -0.258 0.000 1.287 523 T HN 1.657 nan 8.240 nan 0.000 0.491 524 A N 1.396 123.974 122.820 -0.404 0.000 2.704 524 A HA 0.112 4.432 4.320 0.000 0.000 0.299 524 A C 1.765 179.021 177.584 -0.547 0.000 1.507 524 A CA 1.963 53.652 52.037 -0.580 0.000 0.776 524 A CB -2.213 16.583 19.000 -0.339 0.000 1.027 524 A HN 2.751 nan 8.150 nan 0.000 0.475 525 G N -0.900 107.564 108.800 -0.561 0.000 2.175 525 G HA2 -0.365 3.595 3.960 0.000 0.000 0.265 525 G HA3 -0.365 3.595 3.960 0.000 0.000 0.265 525 G C 0.494 174.967 174.900 -0.711 0.000 0.979 525 G CA 0.854 45.660 45.100 -0.491 0.000 0.663 525 G HN 2.079 nan 8.290 nan 0.000 0.533 526 N N -1.201 116.943 118.700 -0.926 0.000 2.696 526 N HA -0.178 4.562 4.740 0.000 0.000 0.249 526 N C 0.647 175.897 175.510 -0.433 0.000 1.090 526 N CA 0.758 53.389 53.050 -0.698 0.000 0.716 526 N CB -0.347 37.654 38.487 -0.810 0.000 1.020 526 N HN 0.462 nan 8.380 nan 0.000 0.548 527 M N 0.438 119.744 119.600 -0.491 0.000 2.248 527 M HA 0.028 4.508 4.480 0.000 0.000 0.345 527 M C -1.008 174.797 176.300 -0.825 0.000 1.243 527 M CA -1.454 53.386 55.300 -0.766 0.000 1.090 527 M CB -0.301 31.557 32.600 -1.236 0.000 1.683 527 M HN -0.019 nan 8.290 nan 0.000 0.450 528 P HA -0.126 nan 4.420 nan 0.000 0.230 528 P C 0.624 177.819 177.300 -0.175 0.000 1.158 528 P CA 1.423 64.130 63.100 -0.655 0.000 0.769 528 P CB -0.333 30.942 31.700 -0.708 0.000 0.807 529 Y N -4.567 115.588 120.300 -0.242 0.000 2.466 529 Y HA 0.228 4.778 4.550 0.000 0.000 0.272 529 Y C 1.425 177.227 175.900 -0.163 0.000 1.169 529 Y CA -0.196 57.772 58.100 -0.221 0.000 1.285 529 Y CB -1.033 37.227 38.460 -0.334 0.000 1.078 529 Y HN -0.194 nan 8.280 nan 0.000 0.523 530 Y N -0.026 120.187 120.300 -0.144 0.000 2.581 530 Y HA 0.331 4.881 4.550 0.000 0.000 0.271 530 Y C 0.590 176.458 175.900 -0.053 0.000 1.100 530 Y CA -0.314 57.756 58.100 -0.049 0.000 1.281 530 Y CB 0.583 38.980 38.460 -0.105 0.000 1.237 530 Y HN 0.046 nan 8.280 nan 0.000 0.514 531 T N -1.036 113.546 114.554 0.047 0.000 3.012 531 T HA 0.266 4.616 4.350 0.000 0.000 0.330 531 T C 0.727 175.484 174.700 0.095 0.000 1.321 531 T CA 0.077 62.186 62.100 0.014 0.000 1.067 531 T CB 0.980 69.785 68.868 -0.104 0.000 1.235 531 T HN 0.082 nan 8.240 nan 0.000 0.479 532 S N 2.634 118.391 115.700 0.096 0.000 2.469 532 S HA -0.019 4.451 4.470 0.000 0.000 0.238 532 S C 2.227 176.887 174.600 0.100 0.000 0.998 532 S CA 1.019 59.321 58.200 0.169 0.000 0.957 532 S CB -0.469 62.666 63.200 -0.108 0.000 0.764 532 S HN 0.926 nan 8.310 nan 0.000 0.514 533 A N 1.616 124.383 122.820 -0.088 0.000 2.121 533 A HA -0.098 4.222 4.320 0.000 0.000 0.218 533 A C 1.997 179.467 177.584 -0.189 0.000 1.154 533 A CA 1.166 53.104 52.037 -0.166 0.000 0.679 533 A CB -1.202 17.662 19.000 -0.228 0.000 0.795 533 A HN 0.774 nan 8.150 nan 0.000 0.458 534 H N -0.790 118.067 119.070 -0.355 0.000 2.357 534 H HA -0.189 4.367 4.556 0.000 0.000 0.296 534 H C 0.413 175.376 175.328 -0.609 0.000 1.108 534 H CA 1.735 57.374 56.048 -0.682 0.000 1.273 534 H CB -0.093 28.874 29.762 -1.325 0.000 1.367 534 H HN 0.714 nan 8.280 nan 0.000 0.498 535 W N 0.915 122.126 121.300 -0.148 0.000 3.121 535 W HA 0.268 4.928 4.660 -0.000 0.000 0.441 535 W C -0.532 175.825 176.519 -0.269 0.000 0.878 535 W CA -0.265 56.975 57.345 -0.176 0.000 2.101 535 W CB -0.199 29.198 29.460 -0.106 0.000 1.067 535 W HN 0.027 nan 8.180 nan 0.000 0.834 536 L N 2.146 123.286 121.223 -0.139 0.000 2.301 536 L HA 0.193 4.533 4.340 0.000 0.000 0.278 536 L C 1.020 177.907 176.870 0.028 0.000 1.022 536 L CA -0.309 54.444 54.840 -0.144 0.000 0.854 536 L CB 0.876 42.877 42.059 -0.096 0.000 1.226 536 L HN -0.168 nan 8.230 nan 0.000 0.429 537 S N 0.492 116.243 115.700 0.086 0.000 2.603 537 S HA 0.166 4.636 4.470 0.000 0.000 0.268 537 S C 1.121 175.853 174.600 0.221 0.000 1.317 537 S CA -0.404 57.865 58.200 0.115 0.000 1.012 537 S CB 1.403 64.663 63.200 0.102 0.000 0.926 537 S HN 0.568 nan 8.310 nan 0.000 0.539 538 T N 2.135 116.762 114.554 0.123 0.000 2.788 538 T HA -0.109 4.241 4.350 0.000 0.000 0.268 538 T C 2.050 176.823 174.700 0.122 0.000 1.044 538 T CA 1.630 63.801 62.100 0.117 0.000 1.139 538 T CB -0.642 68.216 68.868 -0.017 0.000 0.867 538 T HN 0.682 nan 8.240 nan 0.000 0.454 539 S N -0.191 115.574 115.700 0.108 0.000 2.365 539 S HA -0.178 4.292 4.470 0.000 0.000 0.225 539 S C 1.671 176.363 174.600 0.153 0.000 1.039 539 S CA 1.749 60.013 58.200 0.106 0.000 1.033 539 S CB -0.489 62.770 63.200 0.098 0.000 0.887 539 S HN 0.730 nan 8.310 nan 0.000 0.447 540 W N 1.758 123.083 121.300 0.042 0.000 2.358 540 W HA -0.056 4.604 4.660 0.000 0.000 0.303 540 W C 1.761 178.314 176.519 0.056 0.000 1.208 540 W CA 1.428 58.806 57.345 0.056 0.000 1.274 540 W CB -0.489 29.010 29.460 0.066 0.000 1.138 540 W HN 0.297 nan 8.180 nan 0.000 0.515 541 I N 0.478 121.131 120.570 0.137 0.000 2.208 541 I HA -0.334 3.836 4.170 0.000 0.000 0.245 541 I C 2.269 178.315 176.117 -0.118 0.000 1.097 541 I CA 1.986 63.223 61.300 -0.106 0.000 1.363 541 I CB -0.827 37.240 38.000 0.112 0.000 1.051 541 I HN -0.030 nan 8.210 nan 0.000 0.413 542 D N 1.152 121.569 120.400 0.028 0.000 2.123 542 D HA -0.242 4.398 4.640 0.000 0.000 0.196 542 D C 2.132 178.425 176.300 -0.011 0.000 0.992 542 D CA 1.434 55.476 54.000 0.070 0.000 0.833 542 D CB -0.045 40.778 40.800 0.039 0.000 0.954 542 D HN 0.204 nan 8.370 nan 0.000 0.455 543 K N -0.672 119.665 120.400 -0.105 0.000 2.057 543 K HA -0.129 4.191 4.320 0.000 0.000 0.207 543 K C 2.103 178.571 176.600 -0.219 0.000 1.049 543 K CA 1.032 57.230 56.287 -0.148 0.000 0.931 543 K CB -0.007 32.408 32.500 -0.142 0.000 0.714 543 K HN 0.048 nan 8.250 nan 0.000 0.440 544 M N -0.134 119.226 119.600 -0.400 0.000 2.086 544 M HA -0.162 4.318 4.480 0.000 0.000 0.261 544 M C 2.045 178.295 176.300 -0.082 0.000 1.067 544 M CA 1.622 56.730 55.300 -0.320 0.000 1.116 544 M CB -1.177 30.990 32.600 -0.721 0.000 1.348 544 M HN 0.216 nan 8.290 nan 0.000 0.407 545 Y N 0.971 121.192 120.300 -0.130 0.000 2.114 545 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 545 Y C 2.727 178.583 175.900 -0.073 0.000 1.165 545 Y CA 1.332 59.391 58.100 -0.068 0.000 1.148 545 Y CB -0.220 38.194 38.460 -0.076 0.000 0.972 545 Y HN 0.384 nan 8.280 nan 0.000 0.504 546 Q N -0.139 119.700 119.800 0.065 0.000 2.167 546 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 546 Q C 2.138 178.078 176.000 -0.099 0.000 0.970 546 Q CA 1.366 57.154 55.803 -0.025 0.000 0.855 546 Q CB -0.099 28.611 28.738 -0.046 0.000 0.911 546 Q HN 0.386 nan 8.270 nan 0.000 0.438 547 K N -0.292 119.995 120.400 -0.188 0.000 2.186 547 K HA -0.050 4.270 4.320 0.000 0.000 0.202 547 K C -0.408 175.860 176.600 -0.554 0.000 1.052 547 K CA 0.601 56.628 56.287 -0.433 0.000 0.965 547 K CB 0.451 32.565 32.500 -0.644 0.000 0.746 547 K HN 0.051 nan 8.250 nan 0.000 0.457 548 Y N 0.167 120.435 120.300 -0.053 0.000 2.526 548 Y HA 0.277 4.827 4.550 0.000 0.000 0.328 548 Y C -2.124 173.781 175.900 0.009 0.000 0.995 548 Y CA -2.633 55.439 58.100 -0.046 0.000 1.304 548 Y CB 1.747 40.151 38.460 -0.094 0.000 1.096 548 Y HN 0.059 nan 8.280 nan 0.000 0.499 549 P HA -0.166 nan 4.420 nan 0.000 0.219 549 P C 1.029 178.464 177.300 0.224 0.000 1.146 549 P CA 1.450 64.634 63.100 0.139 0.000 0.808 549 P CB 0.342 32.092 31.700 0.083 0.000 0.779 550 N N -0.455 118.335 118.700 0.150 0.000 2.515 550 N HA -0.065 4.675 4.740 0.000 0.000 0.185 550 N C 0.451 175.900 175.510 -0.102 0.000 1.109 550 N CA 0.213 53.259 53.050 -0.006 0.000 0.903 550 N CB -0.685 37.730 38.487 -0.120 0.000 0.969 550 N HN 0.140 nan 8.380 nan 0.000 0.450 551 L N 2.415 123.688 121.223 0.083 0.000 2.433 551 L HA 0.104 4.444 4.340 0.000 0.000 0.284 551 L C 0.370 177.449 176.870 0.350 0.000 1.120 551 L CA 0.137 55.011 54.840 0.057 0.000 0.879 551 L CB 0.055 42.080 42.059 -0.057 0.000 1.232 551 L HN 0.013 nan 8.230 nan 0.000 0.454 552 H N 3.150 122.288 119.070 0.114 0.000 2.592 552 H HA 0.557 5.113 4.556 0.000 0.000 0.265 552 H C 0.794 176.320 175.328 0.329 0.000 0.955 552 H CA 0.038 56.214 56.048 0.214 0.000 1.175 552 H CB 0.631 30.488 29.762 0.158 0.000 1.433 552 H HN 0.644 nan 8.280 nan 0.000 0.537 553 G N -0.246 108.779 108.800 0.374 0.000 2.451 553 G HA2 0.466 4.426 3.960 0.000 0.000 0.292 553 G HA3 0.466 4.426 3.960 0.000 0.000 0.292 553 G C -1.393 173.616 174.900 0.181 0.000 1.427 553 G CA -0.524 44.801 45.100 0.376 0.000 0.792 553 G HN 0.171 nan 8.290 nan 0.000 0.498 554 I N -2.799 117.921 120.570 0.251 0.000 2.934 554 I HA 0.915 5.085 4.170 0.000 0.000 0.306 554 I C -1.798 174.500 176.117 0.301 0.000 1.110 554 I CA -1.306 60.088 61.300 0.157 0.000 1.019 554 I CB 2.719 40.747 38.000 0.046 0.000 1.227 554 I HN 0.412 nan 8.210 nan 0.000 0.434 555 F N 2.930 122.877 119.950 -0.005 0.000 2.539 555 F HA 0.650 5.177 4.527 0.000 0.000 0.318 555 F C -0.602 175.157 175.800 -0.068 0.000 1.135 555 F CA -0.747 57.234 58.000 -0.031 0.000 0.915 555 F CB 1.976 40.966 39.000 -0.017 0.000 1.176 555 F HN 0.626 nan 8.300 nan 0.000 0.440 556 S N 4.112 119.588 115.700 -0.373 0.000 2.475 556 S HA 0.757 5.227 4.470 0.000 0.000 0.298 556 S C -0.814 173.383 174.600 -0.672 0.000 1.119 556 S CA -0.172 57.729 58.200 -0.499 0.000 1.085 556 S CB 1.129 63.956 63.200 -0.620 0.000 1.028 556 S HN 0.893 nan 8.310 nan 0.000 0.489 557 T N 3.057 117.328 114.554 -0.471 0.000 3.105 557 T HA 0.386 4.736 4.350 0.000 0.000 0.321 557 T C -1.300 173.392 174.700 -0.014 0.000 1.135 557 T CA -0.279 61.642 62.100 -0.300 0.000 1.053 557 T CB 0.839 69.352 68.868 -0.592 0.000 1.133 557 T HN 0.907 nan 8.240 nan 0.000 0.463 558 E N 3.279 123.582 120.200 0.171 0.000 2.613 558 E HA -0.161 4.189 4.350 0.000 0.000 0.161 558 E C -0.292 176.210 176.600 -0.164 0.000 1.664 558 E CA 0.396 56.859 56.400 0.105 0.000 0.661 558 E CB -0.729 29.056 29.700 0.141 0.000 1.098 558 E HN 0.699 nan 8.360 nan 0.000 0.364 559 N N 1.321 119.997 118.700 -0.039 0.000 2.159 559 N HA -0.004 4.736 4.740 0.000 0.000 0.217 559 N C 1.118 176.634 175.510 0.011 0.000 1.223 559 N CA 0.633 53.590 53.050 -0.156 0.000 0.896 559 N CB 0.095 38.643 38.487 0.101 0.000 1.064 559 N HN 0.509 nan 8.380 nan 0.000 0.518 560 Y N 0.918 121.432 120.300 0.356 0.000 2.193 560 Y HA -0.159 4.391 4.550 -0.000 0.000 0.285 560 Y C 2.161 178.239 175.900 0.295 0.000 1.166 560 Y CA 0.922 59.234 58.100 0.353 0.000 1.181 560 Y CB -1.281 37.329 38.460 0.251 0.000 0.976 560 Y HN 0.186 nan 8.280 nan 0.000 0.520 561 W N 0.208 121.522 121.300 0.023 0.000 3.256 561 W HA 0.364 5.024 4.660 0.000 0.000 0.269 561 W C -0.195 176.405 176.519 0.135 0.000 1.310 561 W CA -0.223 57.193 57.345 0.118 0.000 1.673 561 W CB -0.153 29.323 29.460 0.027 0.000 1.115 561 W HN 0.207 nan 8.180 nan 0.000 0.686 562 I N 0.612 121.032 120.570 -0.250 0.000 2.854 562 I HA 0.256 4.426 4.170 0.000 0.000 0.280 562 I C -1.239 174.869 176.117 -0.015 0.000 1.482 562 I CA -1.904 59.293 61.300 -0.172 0.000 0.884 562 I CB -0.153 37.532 38.000 -0.525 0.000 1.600 562 I HN 0.137 nan 8.210 nan 0.000 0.585 563 W N 7.188 128.470 121.300 -0.029 0.000 2.290 563 W HA 0.601 5.261 4.660 0.000 0.000 0.408 563 W C 0.237 176.782 176.519 0.043 0.000 0.966 563 W CA -0.454 56.911 57.345 0.033 0.000 1.579 563 W CB 0.725 30.238 29.460 0.089 0.000 1.662 563 W HN 0.595 nan 8.180 nan 0.000 0.341 564 A N 4.126 126.859 122.820 -0.144 0.000 2.448 564 A HA -0.063 4.257 4.320 0.000 0.000 0.239 564 A C 1.326 178.842 177.584 -0.112 0.000 1.080 564 A CA 0.129 52.105 52.037 -0.102 0.000 0.779 564 A CB 0.418 19.352 19.000 -0.110 0.000 1.026 564 A HN 0.709 nan 8.150 nan 0.000 0.499 565 N N 0.773 119.450 118.700 -0.038 0.000 2.205 565 N HA -0.134 4.606 4.740 0.000 0.000 0.186 565 N C 0.424 175.904 175.510 -0.050 0.000 1.015 565 N CA 1.709 54.753 53.050 -0.011 0.000 0.862 565 N CB -0.057 38.434 38.487 0.006 0.000 0.986 565 N HN 0.806 nan 8.380 nan 0.000 0.429 566 D N -0.504 119.837 120.400 -0.098 0.000 2.501 566 D HA 0.068 4.708 4.640 0.000 0.000 0.226 566 D C 1.427 177.588 176.300 -0.232 0.000 1.198 566 D CA -0.316 53.606 54.000 -0.130 0.000 0.830 566 D CB -0.542 40.186 40.800 -0.120 0.000 1.014 566 D HN 0.202 nan 8.370 nan 0.000 0.496 567 I N 0.628 121.007 120.570 -0.317 0.000 2.208 567 I HA -0.337 3.833 4.170 0.000 0.000 0.245 567 I C 1.502 177.306 176.117 -0.522 0.000 1.097 567 I CA 1.648 62.620 61.300 -0.546 0.000 1.363 567 I CB 0.379 37.865 38.000 -0.857 0.000 1.051 567 I HN -0.153 nan 8.210 nan 0.000 0.413 568 E N 0.892 120.928 120.200 -0.273 0.000 2.072 568 E HA -0.188 4.162 4.350 0.000 0.000 0.191 568 E C 1.901 178.435 176.600 -0.111 0.000 0.985 568 E CA 1.292 57.635 56.400 -0.096 0.000 0.801 568 E CB -0.289 29.478 29.700 0.113 0.000 0.750 568 E HN 0.502 nan 8.360 nan 0.000 0.452 569 N N 0.680 119.298 118.700 -0.137 0.000 2.104 569 N HA -0.138 4.602 4.740 0.000 0.000 0.190 569 N C 1.446 176.778 175.510 -0.297 0.000 1.024 569 N CA 0.938 53.898 53.050 -0.150 0.000 0.853 569 N CB -0.082 38.327 38.487 -0.129 0.000 1.008 569 N HN 0.053 nan 8.380 nan 0.000 0.424 570 K N 1.086 121.215 120.400 -0.452 0.000 2.057 570 K HA 0.083 4.403 4.320 0.000 0.000 0.206 570 K C 1.993 177.989 176.600 -1.007 0.000 1.050 570 K CA 0.805 56.634 56.287 -0.764 0.000 0.935 570 K CB -0.435 31.608 32.500 -0.761 0.000 0.715 570 K HN 0.145 nan 8.250 nan 0.000 0.439 571 A N 1.639 123.989 122.820 -0.784 0.000 1.908 571 A HA -0.129 4.191 4.320 0.000 0.000 0.218 571 A C 2.438 179.839 177.584 -0.304 0.000 1.181 571 A CA 2.164 53.762 52.037 -0.731 0.000 0.627 571 A CB -0.658 17.777 19.000 -0.941 0.000 0.818 571 A HN 0.303 nan 8.150 nan 0.000 0.445 572 A N 0.044 122.865 122.820 0.002 0.000 1.908 572 A HA -0.233 4.087 4.320 0.000 0.000 0.218 572 A C 1.786 179.302 177.584 -0.112 0.000 1.181 572 A CA 2.029 54.139 52.037 0.122 0.000 0.627 572 A CB -0.634 18.437 19.000 0.119 0.000 0.818 572 A HN 0.487 nan 8.150 nan 0.000 0.445 573 D N -1.300 118.910 120.400 -0.316 0.000 2.117 573 D HA -0.129 4.511 4.640 0.000 0.000 0.198 573 D C 1.721 177.804 176.300 -0.362 0.000 0.982 573 D CA 1.313 55.102 54.000 -0.353 0.000 0.828 573 D CB -0.436 40.096 40.800 -0.446 0.000 0.967 573 D HN 0.571 nan 8.370 nan 0.000 0.464 574 Y N 0.571 120.585 120.300 -0.477 0.000 2.181 574 Y HA -0.093 4.457 4.550 -0.000 0.000 0.288 574 Y C 2.231 177.830 175.900 -0.503 0.000 1.146 574 Y CA 0.192 57.917 58.100 -0.626 0.000 1.164 574 Y CB -0.871 36.824 38.460 -1.274 0.000 0.982 574 Y HN -0.030 nan 8.280 nan 0.000 0.515 575 L N 0.632 121.676 121.223 -0.298 0.000 2.056 575 L HA -0.135 4.205 4.340 0.000 0.000 0.207 575 L C 2.350 179.115 176.870 -0.175 0.000 1.078 575 L CA 1.843 56.702 54.840 0.032 0.000 0.749 575 L CB -0.803 41.452 42.059 0.326 0.000 0.901 575 L HN 0.135 nan 8.230 nan 0.000 0.433 576 K N -1.255 118.979 120.400 -0.277 0.000 2.026 576 K HA -0.168 4.152 4.320 0.000 0.000 0.208 576 K C 2.088 178.436 176.600 -0.419 0.000 1.048 576 K CA 1.783 57.733 56.287 -0.561 0.000 0.929 576 K CB -0.364 31.954 32.500 -0.305 0.000 0.713 576 K HN 0.247 nan 8.250 nan 0.000 0.439 577 V N 0.673 120.457 119.914 -0.217 0.000 2.515 577 V HA -0.198 3.922 4.120 0.000 0.000 0.250 577 V C 1.800 177.779 176.094 -0.192 0.000 1.058 577 V CA 2.141 64.365 62.300 -0.126 0.000 1.064 577 V CB -0.122 31.715 31.823 0.023 0.000 0.675 577 V HN 0.403 nan 8.190 nan 0.000 0.461 578 S N 0.272 115.882 115.700 -0.150 0.000 2.357 578 S HA -0.061 4.409 4.470 0.000 0.000 0.221 578 S C 2.166 176.511 174.600 -0.425 0.000 1.031 578 S CA 1.294 59.328 58.200 -0.277 0.000 0.982 578 S CB -0.488 62.757 63.200 0.075 0.000 0.853 578 S HN 0.774 nan 8.310 nan 0.000 0.458 579 A N 1.958 124.554 122.820 -0.374 0.000 1.902 579 A HA -0.158 4.162 4.320 0.000 0.000 0.217 579 A C 2.001 179.370 177.584 -0.359 0.000 1.181 579 A CA 1.926 53.731 52.037 -0.386 0.000 0.623 579 A CB -0.581 18.125 19.000 -0.490 0.000 0.818 579 A HN 0.500 nan 8.150 nan 0.000 0.443 580 K N -0.346 119.830 120.400 -0.373 0.000 2.152 580 K HA -0.162 4.158 4.320 0.000 0.000 0.206 580 K C 0.868 177.296 176.600 -0.286 0.000 1.048 580 K CA 1.857 57.979 56.287 -0.275 0.000 0.933 580 K CB -0.213 32.146 32.500 -0.235 0.000 0.721 580 K HN 0.569 nan 8.250 nan 0.000 0.447 581 N N -1.054 117.389 118.700 -0.428 0.000 2.205 581 N HA 0.134 4.874 4.740 0.000 0.000 0.201 581 N C 0.140 175.387 175.510 -0.438 0.000 1.128 581 N CA 0.475 53.242 53.050 -0.472 0.000 0.867 581 N CB 1.390 39.420 38.487 -0.761 0.000 0.996 581 N HN 0.350 nan 8.380 nan 0.000 0.503 582 G N -0.115 108.438 108.800 -0.411 0.000 2.153 582 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 582 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 582 G C 0.411 175.053 174.900 -0.430 0.000 0.994 582 G CA 0.186 45.058 45.100 -0.380 0.000 0.698 582 G HN 0.526 nan 8.290 nan 0.000 0.521 583 G N -1.540 106.969 108.800 -0.485 0.000 2.613 583 G HA2 0.653 4.613 3.960 0.000 0.000 0.303 583 G HA3 0.653 4.613 3.960 0.000 0.000 0.303 583 G C -0.742 174.011 174.900 -0.245 0.000 1.312 583 G CA -1.144 43.820 45.100 -0.226 0.000 1.036 583 G HN 0.262 nan 8.290 nan 0.000 0.513 584 Y N -1.114 119.282 120.300 0.160 0.000 2.409 584 Y HA 0.458 5.008 4.550 -0.000 0.000 0.339 584 Y C -0.510 175.581 175.900 0.318 0.000 1.033 584 Y CA -0.669 57.548 58.100 0.195 0.000 1.094 584 Y CB 2.181 40.748 38.460 0.179 0.000 1.210 584 Y HN 0.395 nan 8.280 nan 0.000 0.456 585 F N 5.017 125.155 119.950 0.312 0.000 2.391 585 F HA 0.560 5.087 4.527 -0.000 0.000 0.359 585 F C -0.903 175.082 175.800 0.309 0.000 1.122 585 F CA -1.549 56.612 58.000 0.268 0.000 1.120 585 F CB -0.006 39.136 39.000 0.236 0.000 1.142 585 F HN 0.295 nan 8.300 nan 0.000 0.483 586 I N 6.565 127.105 120.570 -0.050 0.000 2.354 586 I HA 0.188 4.358 4.170 0.000 0.000 0.292 586 I C -1.224 174.742 176.117 -0.253 0.000 0.989 586 I CA -0.560 60.714 61.300 -0.043 0.000 1.188 586 I CB 1.070 39.176 38.000 0.176 0.000 1.342 586 I HN 0.589 nan 8.210 nan 0.000 0.457 587 W N 7.147 128.100 121.300 -0.578 0.000 2.424 587 W HA 0.691 5.351 4.660 -0.000 0.000 0.318 587 W C -0.959 175.484 176.519 -0.127 0.000 1.016 587 W CA -1.638 55.334 57.345 -0.621 0.000 1.268 587 W CB 1.638 30.383 29.460 -1.190 0.000 1.297 587 W HN 0.464 nan 8.180 nan 0.000 0.428 588 A N 4.574 127.656 122.820 0.437 0.000 2.252 588 A HA 0.640 4.960 4.320 0.000 0.000 0.309 588 A C -0.912 176.949 177.584 0.462 0.000 1.285 588 A CA -0.172 52.122 52.037 0.429 0.000 0.900 588 A CB 0.856 20.119 19.000 0.438 0.000 1.157 588 A HN 0.494 nan 8.150 nan 0.000 0.536 589 E N 1.006 121.466 120.200 0.434 0.000 2.372 589 E HA 0.519 4.869 4.350 0.000 0.000 0.279 589 E C -1.240 175.568 176.600 0.346 0.000 0.946 589 E CA -0.382 56.279 56.400 0.434 0.000 0.769 589 E CB 1.665 31.514 29.700 0.249 0.000 1.230 589 E HN 0.580 nan 8.360 nan 0.000 0.442 590 Q N 1.365 121.352 119.800 0.311 0.000 2.306 590 Q HA 0.453 4.793 4.340 0.000 0.000 0.265 590 Q C -0.455 175.536 176.000 -0.015 0.000 1.022 590 Q CA -0.465 55.369 55.803 0.051 0.000 0.853 590 Q CB 1.357 29.955 28.738 -0.232 0.000 1.327 590 Q HN 0.448 nan 8.270 nan 0.000 0.449 591 N N 1.902 120.583 118.700 -0.032 0.000 2.530 591 N HA 0.000 4.740 4.740 0.000 0.000 0.216 591 N C -0.925 174.544 175.510 -0.068 0.000 1.315 591 N CA 0.094 53.131 53.050 -0.023 0.000 0.858 591 N CB -0.242 38.281 38.487 0.061 0.000 1.138 591 N HN 0.418 nan 8.380 nan 0.000 0.473 592 N N 0.042 118.668 118.700 -0.124 0.000 2.492 592 N HA 0.206 4.946 4.740 0.000 0.000 0.262 592 N C 0.986 176.496 175.510 0.000 0.000 1.202 592 N CA 1.037 54.049 53.050 -0.064 0.000 0.926 592 N CB 0.497 38.943 38.487 -0.069 0.000 1.078 592 N HN 0.272 nan 8.380 nan 0.000 0.454 593 G N 1.311 110.114 108.800 0.004 0.000 2.283 593 G HA2 -0.340 3.620 3.960 0.000 0.000 0.280 593 G HA3 -0.340 3.620 3.960 0.000 0.000 0.280 593 G C 0.254 175.081 174.900 -0.122 0.000 1.029 593 G CA 0.761 45.848 45.100 -0.022 0.000 0.840 593 G HN 0.816 nan 8.290 nan 0.000 0.505 594 S N -3.177 112.460 115.700 -0.105 0.000 3.490 594 S HA -0.252 4.218 4.470 0.000 0.000 0.301 594 S C 2.227 176.660 174.600 -0.279 0.000 1.233 594 S CA 1.496 59.619 58.200 -0.129 0.000 0.914 594 S CB -1.713 61.422 63.200 -0.109 0.000 1.047 594 S HN 2.269 nan 8.310 nan 0.000 0.602 595 A N 1.288 123.879 122.820 -0.380 0.000 1.892 595 A HA -0.126 4.194 4.320 0.000 0.000 0.218 595 A C 1.957 179.281 177.584 -0.434 0.000 1.188 595 A CA 1.878 53.456 52.037 -0.766 0.000 0.631 595 A CB -0.415 18.297 19.000 -0.480 0.000 0.822 595 A HN 0.569 nan 8.150 nan 0.000 0.447 596 I N -0.042 120.414 120.570 -0.190 0.000 2.315 596 I HA -0.179 3.991 4.170 0.000 0.000 0.248 596 I C 2.256 178.310 176.117 -0.105 0.000 1.117 596 I CA 1.433 62.642 61.300 -0.151 0.000 1.404 596 I CB -1.812 36.092 38.000 -0.161 0.000 1.071 596 I HN 0.462 nan 8.210 nan 0.000 0.419 597 E N 1.239 121.341 120.200 -0.164 0.000 2.051 597 E HA -0.201 4.149 4.350 0.000 0.000 0.192 597 E C 2.162 178.764 176.600 0.004 0.000 0.991 597 E CA 1.186 57.506 56.400 -0.133 0.000 0.799 597 E CB -0.119 29.509 29.700 -0.118 0.000 0.748 597 E HN 0.457 nan 8.360 nan 0.000 0.449 598 K N 0.688 121.064 120.400 -0.040 0.000 2.063 598 K HA -0.144 4.176 4.320 0.000 0.000 0.208 598 K C 2.276 179.047 176.600 0.286 0.000 1.048 598 K CA 1.097 57.431 56.287 0.079 0.000 0.928 598 K CB -0.249 32.206 32.500 -0.075 0.000 0.713 598 K HN 0.076 nan 8.250 nan 0.000 0.442 599 A N 0.749 123.768 122.820 0.332 0.000 1.986 599 A HA -0.169 4.151 4.320 0.000 0.000 0.220 599 A C 1.655 179.342 177.584 0.172 0.000 1.171 599 A CA 1.495 53.737 52.037 0.341 0.000 0.640 599 A CB -0.569 18.481 19.000 0.083 0.000 0.811 599 A HN 0.269 nan 8.150 nan 0.000 0.451 600 F N -1.733 118.386 119.950 0.281 0.000 2.727 600 F HA 0.397 4.924 4.527 -0.000 0.000 0.302 600 F C 1.718 177.606 175.800 0.147 0.000 1.097 600 F CA 0.718 58.849 58.000 0.218 0.000 1.330 600 F CB 0.664 39.688 39.000 0.041 0.000 1.084 600 F HN 0.360 nan 8.300 nan 0.000 0.578 601 G N -0.095 108.861 108.800 0.260 0.000 2.227 601 G HA2 -0.249 3.711 3.960 0.000 0.000 0.168 601 G HA3 -0.249 3.711 3.960 0.000 0.000 0.168 601 G C 1.247 176.226 174.900 0.133 0.000 1.006 601 G CA 0.204 45.419 45.100 0.190 0.000 0.684 601 G HN 0.249 nan 8.290 nan 0.000 0.489 602 K N 0.242 120.705 120.400 0.106 0.000 2.077 602 K HA -0.194 4.126 4.320 0.000 0.000 0.213 602 K C 1.534 178.170 176.600 0.060 0.000 1.051 602 K CA 1.965 58.284 56.287 0.054 0.000 0.929 602 K CB -0.130 32.380 32.500 0.016 0.000 0.715 602 K HN 0.318 nan 8.250 nan 0.000 0.451 603 N N -0.913 117.837 118.700 0.082 0.000 2.276 603 N HA 0.097 4.837 4.740 0.000 0.000 0.212 603 N C 0.387 175.952 175.510 0.091 0.000 1.127 603 N CA 0.876 53.974 53.050 0.081 0.000 0.834 603 N CB 1.147 39.689 38.487 0.092 0.000 1.014 603 N HN 0.521 nan 8.380 nan 0.000 0.491 604 G N 0.166 109.022 108.800 0.094 0.000 2.176 604 G HA2 -0.272 3.688 3.960 0.000 0.000 0.232 604 G HA3 -0.272 3.688 3.960 0.000 0.000 0.232 604 G C 0.078 175.038 174.900 0.100 0.000 0.986 604 G CA -0.303 44.849 45.100 0.088 0.000 0.643 604 G HN 0.264 nan 8.290 nan 0.000 0.522 605 K N 1.121 121.598 120.400 0.129 0.000 2.219 605 K HA 0.584 4.904 4.320 0.000 0.000 0.280 605 K C 1.416 178.110 176.600 0.157 0.000 1.104 605 K CA -0.077 56.291 56.287 0.135 0.000 0.925 605 K CB 0.320 32.913 32.500 0.154 0.000 1.261 605 K HN 0.553 nan 8.250 nan 0.000 0.445 606 I N -0.769 119.881 120.570 0.133 0.000 3.976 606 I HA 0.268 4.438 4.170 0.000 0.000 0.337 606 I C 1.306 177.511 176.117 0.147 0.000 1.359 606 I CA -0.064 61.324 61.300 0.146 0.000 1.098 606 I CB 0.714 38.784 38.000 0.116 0.000 1.027 606 I HN 0.367 nan 8.210 nan 0.000 0.394 607 A N 1.742 124.646 122.820 0.140 0.000 1.908 607 A HA -0.205 4.115 4.320 0.000 0.000 0.218 607 A C 2.075 179.775 177.584 0.193 0.000 1.181 607 A CA 1.772 53.887 52.037 0.130 0.000 0.627 607 A CB -0.891 18.160 19.000 0.084 0.000 0.818 607 A HN 0.602 nan 8.150 nan 0.000 0.445 608 F N 0.291 120.286 119.950 0.075 0.000 2.234 608 F HA -0.072 4.455 4.527 0.000 0.000 0.296 608 F C 2.430 178.318 175.800 0.145 0.000 1.089 608 F CA 1.718 59.778 58.000 0.100 0.000 1.343 608 F CB -0.443 38.617 39.000 0.099 0.000 1.040 608 F HN 0.395 nan 8.300 nan 0.000 0.498 609 Q N 0.596 120.481 119.800 0.141 0.000 2.077 609 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 609 Q C 2.064 178.137 176.000 0.121 0.000 0.989 609 Q CA 2.207 58.123 55.803 0.188 0.000 0.853 609 Q CB -0.141 28.752 28.738 0.257 0.000 0.907 609 Q HN 0.416 nan 8.270 nan 0.000 0.418 610 K N -0.404 120.055 120.400 0.098 0.000 2.155 610 K HA -0.051 4.269 4.320 0.000 0.000 0.203 610 K C 2.277 178.903 176.600 0.043 0.000 1.052 610 K CA 1.005 57.333 56.287 0.069 0.000 0.948 610 K CB -0.084 32.455 32.500 0.066 0.000 0.728 610 K HN 0.061 nan 8.250 nan 0.000 0.448 611 S N 0.516 116.250 115.700 0.056 0.000 2.355 611 S HA -0.103 4.367 4.470 0.000 0.000 0.222 611 S C 1.980 176.643 174.600 0.103 0.000 1.031 611 S CA 0.963 59.239 58.200 0.127 0.000 0.993 611 S CB -0.124 63.188 63.200 0.187 0.000 0.859 611 S HN 0.055 nan 8.310 nan 0.000 0.453 612 V N 2.403 122.302 119.914 -0.026 0.000 2.332 612 V HA -0.163 3.957 4.120 0.000 0.000 0.248 612 V C 2.238 178.466 176.094 0.223 0.000 1.055 612 V CA 2.135 64.502 62.300 0.112 0.000 1.038 612 V CB -0.838 31.047 31.823 0.103 0.000 0.651 612 V HN 0.459 nan 8.190 nan 0.000 0.450 613 D N -0.274 120.204 120.400 0.131 0.000 2.172 613 D HA -0.226 4.414 4.640 0.000 0.000 0.196 613 D C 2.190 178.538 176.300 0.081 0.000 0.999 613 D CA 1.722 55.777 54.000 0.092 0.000 0.856 613 D CB -0.049 40.776 40.800 0.042 0.000 0.934 613 D HN 0.466 nan 8.370 nan 0.000 0.453 614 K N -1.347 119.000 120.400 -0.087 0.000 2.244 614 K HA -0.007 4.314 4.320 0.000 0.000 0.200 614 K C 0.563 176.928 176.600 -0.392 0.000 1.052 614 K CA 0.339 56.396 56.287 -0.383 0.000 0.980 614 K CB 0.370 32.379 32.500 -0.818 0.000 0.838 614 K HN 0.055 nan 8.250 nan 0.000 0.481 615 Y N 0.001 120.362 120.300 0.103 0.000 2.682 615 Y HA 0.111 4.661 4.550 -0.000 0.000 0.251 615 Y C 0.871 176.805 175.900 0.055 0.000 1.172 615 Y CA -1.480 56.628 58.100 0.014 0.000 1.186 615 Y CB -0.329 38.146 38.460 0.025 0.000 1.216 615 Y HN 0.217 nan 8.280 nan 0.000 0.540 616 W N 0.988 122.409 121.300 0.202 0.000 2.331 616 W HA -0.176 4.484 4.660 0.000 0.000 0.291 616 W C 0.698 177.398 176.519 0.303 0.000 1.214 616 W CA 1.107 58.608 57.345 0.260 0.000 1.228 616 W CB -0.615 28.973 29.460 0.213 0.000 1.135 616 W HN 0.105 nan 8.180 nan 0.000 0.537 617 K N 0.717 120.751 120.400 -0.610 0.000 2.442 617 K HA -0.074 4.246 4.320 0.000 0.000 0.198 617 K C 1.075 177.438 176.600 -0.394 0.000 1.042 617 K CA 0.922 56.813 56.287 -0.660 0.000 0.958 617 K CB -0.251 31.691 32.500 -0.931 0.000 0.766 617 K HN 0.268 nan 8.250 nan 0.000 0.474 618 N N 0.740 119.364 118.700 -0.128 0.000 2.214 618 N HA 0.028 4.768 4.740 0.000 0.000 0.214 618 N C -0.683 175.006 175.510 0.298 0.000 1.132 618 N CA -0.033 52.954 53.050 -0.105 0.000 0.856 618 N CB 0.606 38.979 38.487 -0.189 0.000 1.020 618 N HN 0.026 nan 8.380 nan 0.000 0.509 619 L N 1.755 123.254 121.223 0.460 0.000 2.317 619 L HA 0.508 4.848 4.340 0.000 0.000 0.281 619 L C -0.975 176.245 176.870 0.584 0.000 1.024 619 L CA -0.470 54.703 54.840 0.555 0.000 0.810 619 L CB 1.118 43.548 42.059 0.619 0.000 1.240 619 L HN -0.131 nan 8.230 nan 0.000 0.427 620 I N 5.397 126.226 120.570 0.431 0.000 2.406 620 I HA 0.328 4.498 4.170 0.000 0.000 0.290 620 I C -0.896 175.403 176.117 0.303 0.000 0.999 620 I CA -0.284 61.231 61.300 0.358 0.000 1.124 620 I CB 1.312 39.434 38.000 0.204 0.000 1.289 620 I HN 0.546 nan 8.210 nan 0.000 0.441 621 F N 6.417 126.573 119.950 0.344 0.000 2.467 621 F HA 0.600 5.127 4.527 0.000 0.000 0.336 621 F C -0.237 175.727 175.800 0.272 0.000 1.123 621 F CA -0.609 57.581 58.000 0.317 0.000 0.964 621 F CB 1.653 40.877 39.000 0.372 0.000 1.136 621 F HN 0.301 nan 8.300 nan 0.000 0.447 622 M N 5.714 125.663 119.600 0.582 0.000 2.591 622 M HA 0.383 4.863 4.480 0.000 0.000 0.306 622 M C -0.785 175.725 176.300 0.350 0.000 1.190 622 M CA -1.105 54.381 55.300 0.310 0.000 0.889 622 M CB 2.048 34.716 32.600 0.115 0.000 1.728 622 M HN 0.455 nan 8.290 nan 0.000 0.458 623 F N 0.374 120.507 119.950 0.305 0.000 2.435 623 F HA 0.632 5.159 4.527 0.000 0.000 0.316 623 F C -0.304 175.631 175.800 0.226 0.000 1.220 623 F CA -0.875 57.259 58.000 0.223 0.000 1.241 623 F CB 0.329 39.427 39.000 0.163 0.000 1.234 623 F HN 0.507 nan 8.300 nan 0.000 0.569 624 K N 1.657 122.411 120.400 0.590 0.000 2.690 624 K HA 0.250 4.570 4.320 0.000 0.000 0.243 624 K C -0.450 176.407 176.600 0.428 0.000 0.982 624 K CA -0.554 56.025 56.287 0.487 0.000 0.955 624 K CB 0.278 33.042 32.500 0.440 0.000 1.185 624 K HN 0.741 nan 8.250 nan 0.000 0.467 625 N N 2.239 121.208 118.700 0.448 0.000 2.449 625 N HA -0.064 4.676 4.740 0.000 0.000 0.191 625 N C 0.294 175.933 175.510 0.216 0.000 1.161 625 N CA 0.382 53.574 53.050 0.236 0.000 0.863 625 N CB 0.105 38.662 38.487 0.116 0.000 0.980 625 N HN 0.512 nan 8.380 nan 0.000 0.458 626 T N 1.234 115.962 114.554 0.290 0.000 2.624 626 T HA -0.127 4.223 4.350 0.000 0.000 0.266 626 T C -1.452 173.397 174.700 0.249 0.000 1.050 626 T CA 1.621 63.910 62.100 0.314 0.000 1.163 626 T CB -1.338 67.745 68.868 0.358 0.000 0.861 626 T HN 0.463 nan 8.240 nan 0.000 0.443 627 P HA 0.446 nan 4.420 nan 0.000 0.220 627 P C 0.309 177.630 177.300 0.035 0.000 1.806 627 P CA 0.061 63.219 63.100 0.097 0.000 0.976 627 P CB -0.147 31.524 31.700 -0.048 0.000 1.952 628 A N 2.024 124.889 122.820 0.074 0.000 2.019 628 A HA -0.045 4.275 4.320 0.000 0.000 0.219 628 A C 2.220 179.802 177.584 -0.004 0.000 1.164 628 A CA 1.591 53.647 52.037 0.032 0.000 0.644 628 A CB -0.998 18.042 19.000 0.067 0.000 0.805 628 A HN 0.368 nan 8.150 nan 0.000 0.449 629 A N -0.282 122.539 122.820 0.002 0.000 2.019 629 A HA -0.080 4.240 4.320 0.000 0.000 0.219 629 A C 1.715 179.285 177.584 -0.024 0.000 1.164 629 A CA 1.738 53.762 52.037 -0.021 0.000 0.644 629 A CB -0.291 18.693 19.000 -0.026 0.000 0.805 629 A HN 0.488 nan 8.150 nan 0.000 0.449 630 E N -1.246 118.940 120.200 -0.023 0.000 2.489 630 E HA 0.303 4.653 4.350 0.000 0.000 0.193 630 E C 1.166 177.735 176.600 -0.050 0.000 1.057 630 E CA 0.616 56.997 56.400 -0.031 0.000 0.866 630 E CB -0.121 29.563 29.700 -0.028 0.000 0.916 630 E HN 0.660 nan 8.360 nan 0.000 0.500 631 G N 1.373 110.137 108.800 -0.059 0.000 2.225 631 G HA2 -0.384 3.576 3.960 0.000 0.000 0.267 631 G HA3 -0.384 3.576 3.960 0.000 0.000 0.267 631 G C 0.233 175.074 174.900 -0.097 0.000 1.024 631 G CA 0.565 45.622 45.100 -0.073 0.000 0.784 631 G HN 0.407 nan 8.290 nan 0.000 0.507 632 N N -0.073 118.558 118.700 -0.115 0.000 2.295 632 N HA 0.273 5.013 4.740 0.000 0.000 0.221 632 N C 1.119 176.522 175.510 -0.178 0.000 1.129 632 N CA 0.118 53.084 53.050 -0.140 0.000 0.836 632 N CB 0.223 38.633 38.487 -0.128 0.000 1.040 632 N HN 0.358 nan 8.380 nan 0.000 0.494 633 D N 0.253 120.534 120.400 -0.198 0.000 2.092 633 D HA -0.209 4.431 4.640 0.000 0.000 0.193 633 D C 2.164 178.281 176.300 -0.305 0.000 0.994 633 D CA 1.597 55.424 54.000 -0.288 0.000 0.828 633 D CB -0.194 40.416 40.800 -0.316 0.000 0.963 633 D HN 0.245 nan 8.370 nan 0.000 0.450 634 S N -0.106 115.441 115.700 -0.255 0.000 2.356 634 S HA -0.196 4.274 4.470 0.000 0.000 0.223 634 S C 2.151 176.563 174.600 -0.313 0.000 1.032 634 S CA 2.033 60.099 58.200 -0.224 0.000 1.005 634 S CB -1.212 61.928 63.200 -0.099 0.000 0.867 634 S HN 0.410 nan 8.310 nan 0.000 0.449 635 T N -0.392 113.938 114.554 -0.374 0.000 2.821 635 T HA -0.071 4.279 4.350 0.000 0.000 0.267 635 T C 1.939 176.346 174.700 -0.489 0.000 1.046 635 T CA 1.727 63.385 62.100 -0.737 0.000 1.139 635 T CB -1.485 66.870 68.868 -0.854 0.000 0.871 635 T HN 0.456 nan 8.240 nan 0.000 0.454 636 T N 1.793 116.195 114.554 -0.253 0.000 2.708 636 T HA -0.063 4.287 4.350 0.000 0.000 0.266 636 T C 1.869 176.536 174.700 -0.055 0.000 1.037 636 T CA 1.552 63.608 62.100 -0.073 0.000 1.146 636 T CB -0.369 68.497 68.868 -0.004 0.000 0.865 636 T HN 0.622 nan 8.240 nan 0.000 0.435 637 E N 0.690 120.816 120.200 -0.124 0.000 2.110 637 E HA -0.144 4.206 4.350 0.000 0.000 0.193 637 E C 2.392 178.835 176.600 -0.261 0.000 0.988 637 E CA 1.123 57.476 56.400 -0.078 0.000 0.804 637 E CB -0.178 29.487 29.700 -0.057 0.000 0.745 637 E HN 0.375 nan 8.360 nan 0.000 0.458 638 S N -0.882 114.647 115.700 -0.286 0.000 2.359 638 S HA -0.202 4.268 4.470 0.000 0.000 0.224 638 S C 1.819 176.290 174.600 -0.215 0.000 1.035 638 S CA 1.311 59.332 58.200 -0.298 0.000 1.018 638 S CB -0.390 62.643 63.200 -0.278 0.000 0.876 638 S HN 0.414 nan 8.310 nan 0.000 0.448 639 Y N 1.286 121.490 120.300 -0.160 0.000 2.200 639 Y HA 0.014 4.564 4.550 0.000 0.000 0.290 639 Y C 2.614 178.346 175.900 -0.280 0.000 1.137 639 Y CA 0.896 58.874 58.100 -0.202 0.000 1.163 639 Y CB -0.783 37.575 38.460 -0.170 0.000 0.988 639 Y HN 0.268 nan 8.280 nan 0.000 0.518 640 M N 0.120 119.638 119.600 -0.136 0.000 2.082 640 M HA -0.254 4.226 4.480 0.000 0.000 0.258 640 M C 2.203 178.158 176.300 -0.574 0.000 1.069 640 M CA 1.610 56.770 55.300 -0.233 0.000 1.102 640 M CB -1.235 31.316 32.600 -0.082 0.000 1.336 640 M HN 0.191 nan 8.290 nan 0.000 0.404 641 K N -0.325 119.519 120.400 -0.928 0.000 2.026 641 K HA -0.107 4.213 4.320 0.000 0.000 0.208 641 K C 2.054 178.545 176.600 -0.182 0.000 1.048 641 K CA 1.615 57.413 56.287 -0.815 0.000 0.929 641 K CB -0.420 31.698 32.500 -0.637 0.000 0.713 641 K HN 0.388 nan 8.250 nan 0.000 0.439 642 G N 1.325 110.001 108.800 -0.207 0.000 2.418 642 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 642 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 642 G C 1.508 176.524 174.900 0.195 0.000 1.158 642 G CA 0.738 45.779 45.100 -0.098 0.000 0.771 642 G HN 0.212 nan 8.290 nan 0.000 0.545 643 L N -1.198 120.069 121.223 0.074 0.000 2.042 643 L HA -0.090 4.250 4.340 0.000 0.000 0.210 643 L C 2.607 179.668 176.870 0.319 0.000 1.076 643 L CA 1.420 56.336 54.840 0.127 0.000 0.749 643 L CB -0.403 41.672 42.059 0.027 0.000 0.893 643 L HN 0.447 nan 8.230 nan 0.000 0.432 644 W N 0.877 122.253 121.300 0.128 0.000 2.355 644 W HA -0.190 4.470 4.660 -0.000 0.000 0.309 644 W C 2.210 178.828 176.519 0.165 0.000 1.206 644 W CA 1.353 58.830 57.345 0.220 0.000 1.284 644 W CB -0.384 29.254 29.460 0.297 0.000 1.145 644 W HN -0.045 nan 8.180 nan 0.000 0.502 645 L N 0.967 122.233 121.223 0.071 0.000 2.201 645 L HA -0.151 4.189 4.340 0.000 0.000 0.212 645 L C 2.272 179.076 176.870 -0.110 0.000 1.105 645 L CA 1.635 56.395 54.840 -0.133 0.000 0.775 645 L CB -0.885 41.268 42.059 0.156 0.000 0.913 645 L HN 0.111 nan 8.230 nan 0.000 0.440 646 S N -1.984 113.718 115.700 0.003 0.000 2.597 646 S HA 0.100 4.570 4.470 0.000 0.000 0.224 646 S C 0.499 174.874 174.600 -0.374 0.000 0.955 646 S CA -0.425 57.704 58.200 -0.118 0.000 0.933 646 S CB -0.077 63.162 63.200 0.066 0.000 0.788 646 S HN 0.450 nan 8.310 nan 0.000 0.488 647 N N 1.842 120.278 118.700 -0.439 0.000 2.780 647 N HA -0.152 4.588 4.740 0.000 0.000 0.248 647 N C -0.216 174.732 175.510 -0.938 0.000 1.102 647 N CA 0.939 53.409 53.050 -0.968 0.000 0.697 647 N CB -2.118 35.519 38.487 -1.416 0.000 1.028 647 N HN 0.671 nan 8.380 nan 0.000 0.554 648 H N -1.742 117.241 119.070 -0.145 0.000 2.586 648 H HA 0.241 4.797 4.556 0.000 0.000 0.273 648 H C 0.505 176.112 175.328 0.465 0.000 0.997 648 H CA 0.801 56.908 56.048 0.099 0.000 1.177 648 H CB 1.282 31.023 29.762 -0.035 0.000 1.471 648 H HN 0.220 nan 8.280 nan 0.000 0.538 649 T N -0.950 114.007 114.554 0.670 0.000 2.942 649 T HA 0.074 4.424 4.350 0.000 0.000 0.327 649 T C -0.044 175.248 174.700 0.987 0.000 1.360 649 T CA -0.609 61.996 62.100 0.840 0.000 1.055 649 T CB 1.149 70.500 68.868 0.804 0.000 1.261 649 T HN 0.040 nan 8.240 nan 0.000 0.485 650 Y N 3.093 123.868 120.300 0.791 0.000 2.200 650 Y HA 0.239 4.789 4.550 -0.000 0.000 0.290 650 Y C 0.978 177.324 175.900 0.743 0.000 1.137 650 Y CA 1.521 60.052 58.100 0.719 0.000 1.163 650 Y CB 0.362 39.112 38.460 0.483 0.000 0.988 650 Y HN 0.544 nan 8.280 nan 0.000 0.518 651 Q N -1.277 118.831 119.800 0.514 0.000 2.648 651 Q HA 0.227 4.567 4.340 0.000 0.000 0.300 651 Q C -1.176 174.938 176.000 0.190 0.000 0.954 651 Q CA -0.644 55.221 55.803 0.103 0.000 0.757 651 Q CB 1.908 30.589 28.738 -0.095 0.000 1.482 651 Q HN 0.422 nan 8.270 nan 0.000 0.437 652 W N -0.781 120.341 121.300 -0.297 0.000 3.040 652 W HA 0.874 5.534 4.660 0.000 0.000 0.344 652 W C -0.954 175.425 176.519 -0.234 0.000 1.201 652 W CA -0.582 56.689 57.345 -0.123 0.000 1.119 652 W CB 1.007 30.440 29.460 -0.046 0.000 1.478 652 W HN 0.786 nan 8.180 nan 0.000 0.586 653 G N -0.486 108.253 108.800 -0.101 0.000 2.578 653 G HA2 0.590 4.550 3.960 0.000 0.000 0.302 653 G HA3 0.590 4.550 3.960 0.000 0.000 0.302 653 G C -1.507 173.095 174.900 -0.497 0.000 1.243 653 G CA -0.089 44.673 45.100 -0.564 0.000 0.843 653 G HN 1.105 nan 8.290 nan 0.000 0.486 654 G N -0.965 107.329 108.800 -0.844 0.000 2.746 654 G HA2 0.612 4.572 3.960 0.000 0.000 0.297 654 G HA3 0.612 4.572 3.960 0.000 0.000 0.297 654 G C -1.720 172.664 174.900 -0.860 0.000 1.426 654 G CA -0.556 43.560 45.100 -1.641 0.000 0.989 654 G HN 0.926 nan 8.290 nan 0.000 0.520 655 L N 1.976 122.878 121.223 -0.535 0.000 2.265 655 L HA 0.736 5.076 4.340 0.000 0.000 0.289 655 L C -0.159 176.741 176.870 0.051 0.000 1.033 655 L CA -0.745 54.001 54.840 -0.155 0.000 0.814 655 L CB 0.897 43.031 42.059 0.124 0.000 1.203 655 L HN 0.497 nan 8.230 nan 0.000 0.423 656 M N 4.999 124.557 119.600 -0.069 0.000 2.205 656 M HA 0.339 4.819 4.480 0.000 0.000 0.344 656 M C -1.080 175.393 176.300 0.289 0.000 1.085 656 M CA -0.300 55.109 55.300 0.181 0.000 1.001 656 M CB 1.434 34.117 32.600 0.138 0.000 1.626 656 M HN 0.391 nan 8.290 nan 0.000 0.442 657 D N 1.252 121.853 120.400 0.335 0.000 2.549 657 D HA 0.210 4.850 4.640 0.000 0.000 0.251 657 D C 0.837 177.374 176.300 0.395 0.000 1.153 657 D CA -0.286 53.944 54.000 0.383 0.000 0.861 657 D CB 1.621 42.661 40.800 0.401 0.000 1.207 657 D HN 0.721 nan 8.370 nan 0.000 0.543 658 T N 0.281 115.062 114.554 0.378 0.000 3.072 658 T HA -0.090 4.260 4.350 0.000 0.000 0.266 658 T C 1.554 176.483 174.700 0.382 0.000 1.127 658 T CA 0.346 62.656 62.100 0.349 0.000 1.107 658 T CB -0.392 68.689 68.868 0.356 0.000 0.910 658 T HN 0.460 nan 8.240 nan 0.000 0.513 659 W N 2.802 124.325 121.300 0.372 0.000 2.632 659 W HA 0.063 4.723 4.660 -0.000 0.000 0.248 659 W C 2.336 179.106 176.519 0.417 0.000 1.259 659 W CA 0.577 58.158 57.345 0.393 0.000 1.288 659 W CB -0.090 29.529 29.460 0.264 0.000 1.136 659 W HN 0.464 nan 8.180 nan 0.000 0.640 660 K N -0.477 120.247 120.400 0.541 0.000 2.209 660 K HA -0.237 4.083 4.320 0.000 0.000 0.204 660 K C 1.890 178.718 176.600 0.380 0.000 1.048 660 K CA 1.286 57.814 56.287 0.402 0.000 0.940 660 K CB -1.187 31.498 32.500 0.308 0.000 0.729 660 K HN 0.256 nan 8.250 nan 0.000 0.451 661 W N 1.187 122.628 121.300 0.234 0.000 2.388 661 W HA -0.217 4.443 4.660 0.000 0.000 0.294 661 W C 1.839 178.492 176.519 0.224 0.000 1.212 661 W CA 1.343 58.789 57.345 0.169 0.000 1.271 661 W CB -0.166 29.363 29.460 0.115 0.000 1.126 661 W HN 0.198 nan 8.180 nan 0.000 0.535 662 Y N 1.706 122.234 120.300 0.380 0.000 2.184 662 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 662 Y C 2.373 178.414 175.900 0.235 0.000 1.129 662 Y CA 2.076 60.374 58.100 0.330 0.000 1.144 662 Y CB -0.783 37.981 38.460 0.507 0.000 0.995 662 Y HN -0.243 nan 8.280 nan 0.000 0.513 663 E N -0.177 120.165 120.200 0.237 0.000 2.160 663 E HA -0.177 4.173 4.350 0.000 0.000 0.195 663 E C 2.027 178.590 176.600 -0.063 0.000 0.991 663 E CA 1.923 58.341 56.400 0.031 0.000 0.810 663 E CB -0.586 29.223 29.700 0.181 0.000 0.742 663 E HN 0.690 nan 8.360 nan 0.000 0.466 664 T N -3.712 110.814 114.554 -0.047 0.000 3.086 664 T HA 0.335 4.685 4.350 0.000 0.000 0.250 664 T C 1.352 175.957 174.700 -0.159 0.000 1.074 664 T CA 0.591 62.622 62.100 -0.116 0.000 0.988 664 T CB 0.502 69.281 68.868 -0.149 0.000 0.988 664 T HN 0.205 nan 8.240 nan 0.000 0.530 665 G N 1.590 110.304 108.800 -0.144 0.000 2.143 665 G HA2 -0.244 3.716 3.960 0.000 0.000 0.248 665 G HA3 -0.244 3.716 3.960 0.000 0.000 0.248 665 G C -0.081 174.751 174.900 -0.113 0.000 0.991 665 G CA 0.044 45.076 45.100 -0.114 0.000 0.689 665 G HN 0.656 nan 8.290 nan 0.000 0.522 666 K N -0.336 119.903 120.400 -0.267 0.000 2.168 666 K HA 0.543 4.863 4.320 0.000 0.000 0.258 666 K C 1.113 177.679 176.600 -0.058 0.000 1.010 666 K CA -0.050 55.994 56.287 -0.405 0.000 0.929 666 K CB 0.879 32.576 32.500 -1.338 0.000 0.998 666 K HN 0.497 nan 8.250 nan 0.000 0.479 667 W N 1.386 122.474 121.300 -0.354 0.000 4.392 667 W HA 0.329 4.989 4.660 0.000 0.000 0.628 667 W C -0.470 175.543 176.519 -0.843 0.000 3.369 667 W CA -0.420 56.430 57.345 -0.826 0.000 1.118 667 W CB -0.773 27.944 29.460 -1.239 0.000 2.216 667 W HN 0.331 nan 8.180 nan 0.000 0.389 668 K N 1.752 121.015 120.400 -1.895 0.000 2.485 668 K HA 0.105 4.425 4.320 0.000 0.000 0.277 668 K C -0.057 176.070 176.600 -0.788 0.000 0.990 668 K CA -0.332 55.135 56.287 -1.367 0.000 0.994 668 K CB 0.412 32.112 32.500 -1.333 0.000 0.906 668 K HN 0.313 nan 8.250 nan 0.000 0.488 669 L N 6.163 127.114 121.223 -0.453 0.000 2.559 669 L HA -0.031 4.309 4.340 0.000 0.000 0.274 669 L C -0.217 176.434 176.870 -0.365 0.000 1.205 669 L CA 1.093 55.676 54.840 -0.427 0.000 0.907 669 L CB -0.685 41.033 42.059 -0.568 0.000 1.153 669 L HN 0.923 nan 8.230 nan 0.000 0.490 670 F N 1.369 121.266 119.950 -0.087 0.000 2.705 670 F HA -0.282 4.245 4.527 0.000 0.000 0.413 670 F C 1.147 176.829 175.800 -0.196 0.000 0.588 670 F CA 0.687 58.629 58.000 -0.096 0.000 1.187 670 F CB -2.431 36.540 39.000 -0.048 0.000 1.737 670 F HN 0.692 nan 8.300 nan 0.000 0.285 671 A N 0.919 123.575 122.820 -0.272 0.000 2.445 671 A HA 0.529 4.849 4.320 0.000 0.000 0.242 671 A C 0.837 178.325 177.584 -0.160 0.000 1.075 671 A CA 0.429 52.240 52.037 -0.377 0.000 0.777 671 A CB 0.335 18.683 19.000 -1.087 0.000 1.013 671 A HN 0.767 nan 8.150 nan 0.000 0.493 672 S N 1.319 117.041 115.700 0.037 0.000 2.645 672 S HA 0.715 5.185 4.470 0.000 0.000 0.266 672 S C 0.446 175.217 174.600 0.284 0.000 1.258 672 S CA 0.277 58.544 58.200 0.111 0.000 0.990 672 S CB 0.665 63.912 63.200 0.078 0.000 0.967 672 S HN 2.717 nan 8.310 nan 0.000 0.556 673 G N 1.054 109.962 108.800 0.180 0.000 2.719 673 G HA2 -0.064 3.896 3.960 0.000 0.000 0.686 673 G HA3 -0.064 3.896 3.960 0.000 0.000 0.686 673 G C -1.005 173.977 174.900 0.136 0.000 1.201 673 G CA -0.510 44.676 45.100 0.143 0.000 0.768 673 G HN 0.970 nan 8.290 nan 0.000 0.629 674 N N 0.043 118.745 118.700 0.004 0.000 2.321 674 N HA 0.568 5.308 4.740 0.000 0.000 0.299 674 N C 1.326 176.771 175.510 -0.109 0.000 1.048 674 N CA -0.365 52.666 53.050 -0.032 0.000 0.836 674 N CB 1.494 39.952 38.487 -0.048 0.000 1.269 674 N HN 0.998 nan 8.380 nan 0.000 0.486 675 I N 0.100 120.599 120.570 -0.117 0.000 4.018 675 I HA 0.408 4.578 4.170 0.000 0.000 0.337 675 I C 1.008 177.078 176.117 -0.077 0.000 1.327 675 I CA -0.231 60.981 61.300 -0.146 0.000 1.100 675 I CB -0.007 37.875 38.000 -0.197 0.000 1.025 675 I HN 0.607 nan 8.210 nan 0.000 0.396 676 G N 2.822 111.574 108.800 -0.081 0.000 2.578 676 G HA2 -0.325 3.635 3.960 0.000 0.000 0.275 676 G HA3 -0.325 3.635 3.960 0.000 0.000 0.275 676 G C -0.089 174.738 174.900 -0.123 0.000 1.271 676 G CA 0.232 45.271 45.100 -0.101 0.000 0.941 676 G HN 0.502 nan 8.290 nan 0.000 0.564 677 K N 1.217 121.511 120.400 -0.178 0.000 2.535 677 K HA 0.429 4.749 4.320 0.000 0.000 0.242 677 K C 1.139 177.817 176.600 0.129 0.000 1.210 677 K CA 0.511 56.616 56.287 -0.303 0.000 1.178 677 K CB 0.309 32.490 32.500 -0.532 0.000 1.778 677 K HN 0.610 nan 8.250 nan 0.000 0.372 678 S N -0.439 115.378 115.700 0.194 0.000 2.589 678 S HA 0.075 4.545 4.470 0.000 0.000 0.235 678 S C 0.728 175.456 174.600 0.212 0.000 1.051 678 S CA -0.364 57.940 58.200 0.174 0.000 0.978 678 S CB 0.482 63.729 63.200 0.078 0.000 0.929 678 S HN 0.234 nan 8.310 nan 0.000 0.523 679 Q N 1.072 121.055 119.800 0.304 0.000 2.366 679 Q HA 0.365 4.705 4.340 0.000 0.000 0.356 679 Q C 1.202 177.307 176.000 0.176 0.000 0.866 679 Q CA 0.217 56.146 55.803 0.210 0.000 1.109 679 Q CB 0.559 29.463 28.738 0.278 0.000 1.361 679 Q HN 0.479 nan 8.270 nan 0.000 0.404 680 G N 1.561 110.499 108.800 0.229 0.000 2.624 680 G HA2 -0.307 3.653 3.960 0.000 0.000 0.221 680 G HA3 -0.307 3.653 3.960 0.000 0.000 0.221 680 G C 0.988 175.713 174.900 -0.291 0.000 1.169 680 G CA 1.252 46.373 45.100 0.035 0.000 0.771 680 G HN 0.350 nan 8.290 nan 0.000 0.598 681 D N 0.060 120.248 120.400 -0.353 0.000 2.234 681 D HA -0.011 4.629 4.640 0.000 0.000 0.205 681 D C 2.716 178.266 176.300 -1.250 0.000 0.962 681 D CA 0.385 53.871 54.000 -0.857 0.000 0.855 681 D CB -0.102 40.484 40.800 -0.358 0.000 0.951 681 D HN 0.343 nan 8.370 nan 0.000 0.500 682 R N 0.690 120.683 120.500 -0.844 0.000 2.090 682 R HA -0.051 4.289 4.340 0.000 0.000 0.228 682 R C 2.302 178.206 176.300 -0.661 0.000 1.110 682 R CA 0.770 56.279 56.100 -0.985 0.000 0.973 682 R CB -0.152 29.404 30.300 -1.240 0.000 0.869 682 R HN 0.275 nan 8.270 nan 0.000 0.440 683 Q N 0.081 119.723 119.800 -0.263 0.000 2.079 683 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 683 Q C 2.012 177.945 176.000 -0.112 0.000 0.974 683 Q CA 1.503 57.389 55.803 0.138 0.000 0.840 683 Q CB -0.144 28.870 28.738 0.460 0.000 0.898 683 Q HN 0.613 nan 8.270 nan 0.000 0.430 684 W N 0.093 121.123 121.300 -0.449 0.000 2.699 684 W HA 0.004 4.664 4.660 0.000 0.000 0.249 684 W C 0.738 176.936 176.519 -0.536 0.000 1.280 684 W CA 0.264 57.259 57.345 -0.582 0.000 1.345 684 W CB -0.274 28.434 29.460 -1.253 0.000 1.128 684 W HN 0.092 nan 8.180 nan 0.000 0.642 685 L N 1.334 122.012 121.223 -0.908 0.000 2.418 685 L HA -0.017 4.323 4.340 0.000 0.000 0.218 685 L C 2.277 178.498 176.870 -1.082 0.000 1.125 685 L CA 1.114 55.225 54.840 -1.215 0.000 0.835 685 L CB -0.455 40.742 42.059 -1.437 0.000 0.953 685 L HN -0.136 nan 8.230 nan 0.000 0.454 686 T N -1.815 112.269 114.554 -0.784 0.000 3.044 686 T HA -0.068 4.282 4.350 0.000 0.000 0.255 686 T C 0.760 174.787 174.700 -1.123 0.000 1.073 686 T CA -0.104 61.490 62.100 -0.843 0.000 1.125 686 T CB -0.032 68.456 68.868 -0.634 0.000 0.908 686 T HN 0.255 nan 8.240 nan 0.000 0.480 687 E N 2.966 122.545 120.200 -1.035 0.000 2.558 687 E HA -0.001 4.349 4.350 0.000 0.000 0.255 687 E C -2.565 173.749 176.600 -0.477 0.000 0.968 687 E CA -1.618 54.258 56.400 -0.873 0.000 0.939 687 E CB 0.415 29.996 29.700 -0.198 0.000 0.921 687 E HN 0.063 nan 8.360 nan 0.000 0.477 688 P HA -0.111 nan 4.420 nan 0.000 0.261 688 P C -0.294 176.916 177.300 -0.149 0.000 1.173 688 P CA 0.382 63.239 63.100 -0.405 0.000 0.760 688 P CB 0.587 31.876 31.700 -0.686 0.000 0.783 689 E N 1.784 121.954 120.200 -0.050 0.000 2.070 689 E HA -0.229 4.121 4.350 0.000 0.000 0.197 689 E C 1.903 178.540 176.600 0.061 0.000 1.004 689 E CA 2.361 58.779 56.400 0.031 0.000 0.805 689 E CB -0.547 29.278 29.700 0.208 0.000 0.744 689 E HN 0.530 nan 8.360 nan 0.000 0.451 690 S N 0.148 115.921 115.700 0.121 0.000 2.442 690 S HA -0.178 4.292 4.470 0.000 0.000 0.236 690 S C 1.986 176.710 174.600 0.206 0.000 1.007 690 S CA 1.156 59.490 58.200 0.224 0.000 0.965 690 S CB -0.251 63.076 63.200 0.211 0.000 0.773 690 S HN 0.237 nan 8.310 nan 0.000 0.504 691 M N 0.929 120.587 119.600 0.098 0.000 2.213 691 M HA -0.011 4.469 4.480 0.000 0.000 0.263 691 M C 1.524 177.820 176.300 -0.007 0.000 1.062 691 M CA 1.200 56.538 55.300 0.064 0.000 1.105 691 M CB -0.258 32.390 32.600 0.079 0.000 1.385 691 M HN 0.258 nan 8.290 nan 0.000 0.417 692 L N -0.112 121.108 121.223 -0.004 0.000 2.079 692 L HA -0.148 4.192 4.340 0.000 0.000 0.210 692 L C 2.592 179.397 176.870 -0.108 0.000 1.081 692 L CA 2.126 56.970 54.840 0.007 0.000 0.752 692 L CB -2.407 39.625 42.059 -0.045 0.000 0.896 692 L HN 0.458 nan 8.230 nan 0.000 0.433 693 G N -0.592 108.094 108.800 -0.190 0.000 2.408 693 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 693 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 693 G C 1.504 175.961 174.900 -0.739 0.000 1.150 693 G CA 0.390 45.171 45.100 -0.531 0.000 0.776 693 G HN 0.447 nan 8.290 nan 0.000 0.542 694 E N 0.523 120.422 120.200 -0.502 0.000 2.077 694 E HA -0.110 4.241 4.350 0.000 0.000 0.193 694 E C 2.392 178.776 176.600 -0.362 0.000 0.989 694 E CA 1.051 57.114 56.400 -0.561 0.000 0.800 694 E CB -0.111 29.140 29.700 -0.748 0.000 0.746 694 E HN 0.576 nan 8.360 nan 0.000 0.452 695 E N 0.839 120.913 120.200 -0.209 0.000 2.051 695 E HA -0.184 4.166 4.350 0.000 0.000 0.192 695 E C 2.116 178.744 176.600 0.047 0.000 0.991 695 E CA 1.014 57.392 56.400 -0.036 0.000 0.799 695 E CB -0.158 29.576 29.700 0.056 0.000 0.748 695 E HN 0.225 nan 8.360 nan 0.000 0.449 696 A N 1.073 123.835 122.820 -0.096 0.000 2.015 696 A HA -0.111 4.209 4.320 0.000 0.000 0.219 696 A C 2.152 179.784 177.584 0.080 0.000 1.163 696 A CA 0.800 52.767 52.037 -0.117 0.000 0.646 696 A CB -0.500 18.053 19.000 -0.745 0.000 0.806 696 A HN 0.129 nan 8.150 nan 0.000 0.448 697 L N -0.755 120.493 121.223 0.041 0.000 2.131 697 L HA -0.130 4.210 4.340 0.000 0.000 0.210 697 L C 2.756 179.824 176.870 0.329 0.000 1.092 697 L CA 0.964 55.995 54.840 0.319 0.000 0.759 697 L CB -0.620 41.609 42.059 0.283 0.000 0.903 697 L HN 0.490 nan 8.230 nan 0.000 0.435 698 G N -0.617 108.355 108.800 0.287 0.000 2.432 698 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 698 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 698 G C 1.531 176.663 174.900 0.387 0.000 1.135 698 G CA 0.912 46.208 45.100 0.326 0.000 0.767 698 G HN 0.209 nan 8.290 nan 0.000 0.550 699 V N -0.224 119.900 119.914 0.351 0.000 2.255 699 V HA -0.134 3.986 4.120 0.000 0.000 0.243 699 V C 2.197 178.305 176.094 0.022 0.000 1.038 699 V CA 1.612 63.947 62.300 0.059 0.000 1.008 699 V CB -0.892 30.835 31.823 -0.161 0.000 0.645 699 V HN 0.415 nan 8.190 nan 0.000 0.449 700 Y N 1.006 121.425 120.300 0.199 0.000 2.053 700 Y HA -0.267 4.283 4.550 -0.000 0.000 0.277 700 Y C 2.194 178.129 175.900 0.059 0.000 1.159 700 Y CA 1.835 60.045 58.100 0.184 0.000 1.125 700 Y CB -0.564 38.096 38.460 0.332 0.000 0.969 700 Y HN 0.134 nan 8.280 nan 0.000 0.492 701 L N 0.167 121.376 121.223 -0.023 0.000 2.353 701 L HA -0.208 4.132 4.340 0.000 0.000 0.220 701 L C 0.724 177.551 176.870 -0.071 0.000 1.133 701 L CA 1.577 56.298 54.840 -0.199 0.000 0.798 701 L CB -0.508 41.516 42.059 -0.059 0.000 0.922 701 L HN 0.324 nan 8.230 nan 0.000 0.445 702 N N -0.867 117.886 118.700 0.088 0.000 2.234 702 N HA 0.215 4.955 4.740 0.000 0.000 0.227 702 N C 0.943 176.698 175.510 0.409 0.000 1.151 702 N CA 0.577 53.799 53.050 0.287 0.000 0.865 702 N CB 1.270 40.004 38.487 0.412 0.000 1.066 702 N HN 0.189 nan 8.380 nan 0.000 0.515 703 G N -0.394 108.451 108.800 0.074 0.000 2.176 703 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 703 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 703 G C 0.453 174.940 174.900 -0.690 0.000 0.979 703 G CA -0.213 44.840 45.100 -0.078 0.000 0.641 703 G HN 0.516 nan 8.290 nan 0.000 0.530 704 G N -0.953 107.248 108.800 -0.999 0.000 2.503 704 G HA2 0.612 4.572 3.960 0.000 0.000 0.257 704 G HA3 0.612 4.572 3.960 0.000 0.000 0.257 704 G C 1.018 175.372 174.900 -0.908 0.000 1.214 704 G CA 0.714 44.725 45.100 -1.815 0.000 0.839 704 G HN 1.537 nan 8.290 nan 0.000 0.559 705 V N -1.302 118.116 119.914 -0.827 0.000 3.432 705 V HA 0.368 4.488 4.120 0.000 0.000 0.290 705 V C -0.195 175.713 176.094 -0.310 0.000 1.591 705 V CA -0.238 61.850 62.300 -0.354 0.000 1.069 705 V CB 0.049 31.768 31.823 -0.173 0.000 0.892 705 V HN 0.406 nan 8.190 nan 0.000 0.436 706 V N 1.615 121.140 119.914 -0.648 0.000 2.495 706 V HA 0.679 4.799 4.120 0.000 0.000 0.298 706 V C -1.069 174.633 176.094 -0.653 0.000 1.031 706 V CA -0.543 61.517 62.300 -0.399 0.000 0.871 706 V CB 1.432 33.101 31.823 -0.256 0.000 0.988 706 V HN 0.404 nan 8.190 nan 0.000 0.432 707 Y N 3.001 123.235 120.300 -0.110 0.000 2.442 707 Y HA 0.695 5.245 4.550 -0.000 0.000 0.344 707 Y C 0.131 175.901 175.900 -0.217 0.000 0.976 707 Y CA -0.661 57.317 58.100 -0.204 0.000 1.040 707 Y CB 2.224 40.669 38.460 -0.025 0.000 1.228 707 Y HN 0.635 nan 8.280 nan 0.000 0.451 708 N N 1.531 120.052 118.700 -0.298 0.000 2.484 708 N HA 0.575 5.315 4.740 0.000 0.000 0.269 708 N C -2.091 173.209 175.510 -0.350 0.000 1.237 708 N CA -0.930 52.066 53.050 -0.089 0.000 0.838 708 N CB 1.645 40.114 38.487 -0.029 0.000 1.593 708 N HN 0.459 nan 8.380 nan 0.000 0.485 709 F N 0.088 120.238 119.950 0.333 0.000 2.588 709 F HA 0.501 5.028 4.527 -0.000 0.000 0.310 709 F C 0.224 176.218 175.800 0.322 0.000 1.082 709 F CA -0.599 57.562 58.000 0.268 0.000 0.929 709 F CB 2.149 41.186 39.000 0.062 0.000 1.254 709 F HN 0.218 nan 8.300 nan 0.000 0.455 710 E N -0.254 120.202 120.200 0.427 0.000 2.392 710 E HA 0.205 4.555 4.350 0.000 0.000 0.269 710 E C -1.393 175.406 176.600 0.332 0.000 0.924 710 E CA -1.082 55.505 56.400 0.310 0.000 0.784 710 E CB 2.133 31.998 29.700 0.274 0.000 1.292 710 E HN 0.490 nan 8.360 nan 0.000 0.447 711 H N 2.335 121.467 119.070 0.104 0.000 2.722 711 H HA 0.095 4.651 4.556 0.000 0.000 0.328 711 H C -1.939 173.354 175.328 -0.058 0.000 1.067 711 H CA -1.770 54.175 56.048 -0.172 0.000 1.447 711 H CB 1.245 30.449 29.762 -0.930 0.000 1.469 711 H HN 0.224 nan 8.280 nan 0.000 0.544 712 P HA -0.134 nan 4.420 nan 0.000 0.218 712 P C 1.092 178.591 177.300 0.330 0.000 1.148 712 P CA 2.032 65.252 63.100 0.200 0.000 0.822 712 P CB 0.079 31.697 31.700 -0.136 0.000 0.784 713 A N -1.667 121.400 122.820 0.413 0.000 1.972 713 A HA -0.224 4.096 4.320 0.000 0.000 0.219 713 A C 2.234 180.059 177.584 0.403 0.000 1.169 713 A CA 1.446 53.698 52.037 0.358 0.000 0.635 713 A CB -1.635 17.558 19.000 0.322 0.000 0.810 713 A HN 0.176 nan 8.150 nan 0.000 0.446 714 Y N 1.310 121.768 120.300 0.263 0.000 2.301 714 Y HA -0.056 4.494 4.550 0.000 0.000 0.295 714 Y C 2.717 178.709 175.900 0.153 0.000 1.119 714 Y CA 1.904 60.116 58.100 0.187 0.000 1.162 714 Y CB -0.826 37.742 38.460 0.180 0.000 1.046 714 Y HN 0.379 nan 8.280 nan 0.000 0.538 715 T N -2.262 112.284 114.554 -0.013 0.000 2.942 715 T HA -0.094 4.256 4.350 0.000 0.000 0.265 715 T C 1.359 175.867 174.700 -0.320 0.000 1.062 715 T CA 1.595 63.503 62.100 -0.321 0.000 1.139 715 T CB -0.600 68.076 68.868 -0.320 0.000 0.883 715 T HN 0.385 nan 8.240 nan 0.000 0.468 716 Y N 1.379 121.715 120.300 0.061 0.000 2.576 716 Y HA 0.566 5.116 4.550 -0.000 0.000 0.282 716 Y C 1.645 177.509 175.900 -0.060 0.000 1.139 716 Y CA 0.199 58.258 58.100 -0.069 0.000 1.265 716 Y CB 0.423 38.791 38.460 -0.154 0.000 1.376 716 Y HN 0.609 nan 8.280 nan 0.000 0.511 717 G N -0.185 108.748 108.800 0.223 0.000 2.346 717 G HA2 0.332 4.292 3.960 0.000 0.000 0.294 717 G HA3 0.332 4.292 3.960 0.000 0.000 0.294 717 G C -1.812 173.194 174.900 0.176 0.000 1.294 717 G CA -0.545 44.666 45.100 0.185 0.000 0.962 717 G HN 0.526 nan 8.290 nan 0.000 0.508 718 V N -3.544 116.463 119.914 0.154 0.000 3.078 718 V HA 0.861 4.981 4.120 0.000 0.000 0.311 718 V C 0.505 176.665 176.094 0.109 0.000 1.138 718 V CA -0.241 62.149 62.300 0.150 0.000 1.007 718 V CB 1.741 33.668 31.823 0.173 0.000 1.045 718 V HN 1.615 nan 8.190 nan 0.000 0.432 719 N N 2.359 121.128 118.700 0.115 0.000 2.721 719 N HA -0.219 4.521 4.740 0.000 0.000 0.249 719 N C 0.429 175.982 175.510 0.072 0.000 1.072 719 N CA 1.215 54.322 53.050 0.094 0.000 0.710 719 N CB -1.275 37.258 38.487 0.077 0.000 0.993 719 N HN 1.047 nan 8.380 nan 0.000 0.547 720 N N -2.226 116.512 118.700 0.064 0.000 2.753 720 N HA -0.203 4.537 4.740 0.000 0.000 0.251 720 N C -0.530 174.990 175.510 0.017 0.000 1.097 720 N CA 1.429 54.501 53.050 0.036 0.000 0.786 720 N CB -0.795 37.723 38.487 0.051 0.000 1.137 720 N HN 0.642 nan 8.380 nan 0.000 0.566 721 K N 0.900 121.315 120.400 0.026 0.000 2.203 721 K HA 0.342 4.662 4.320 0.000 0.000 0.251 721 K C 0.014 176.624 176.600 0.018 0.000 0.944 721 K CA -0.585 55.715 56.287 0.021 0.000 0.829 721 K CB 1.662 34.182 32.500 0.033 0.000 1.125 721 K HN 0.077 nan 8.250 nan 0.000 0.430 722 E N 1.512 121.723 120.200 0.018 0.000 2.344 722 E HA 0.012 4.362 4.350 0.000 0.000 0.270 722 E C -0.098 176.569 176.600 0.112 0.000 1.021 722 E CA -0.287 56.143 56.400 0.050 0.000 0.887 722 E CB 0.843 30.634 29.700 0.151 0.000 0.997 722 E HN 0.561 nan 8.360 nan 0.000 0.429 723 S N 2.720 118.526 115.700 0.177 0.000 2.584 723 S HA 0.061 4.531 4.470 0.000 0.000 0.270 723 S C 1.133 175.849 174.600 0.194 0.000 1.346 723 S CA -0.571 57.781 58.200 0.252 0.000 1.018 723 S CB 0.648 64.100 63.200 0.421 0.000 0.899 723 S HN 0.556 nan 8.310 nan 0.000 0.542 724 L N 1.121 122.399 121.223 0.092 0.000 2.131 724 L HA -0.052 4.288 4.340 0.000 0.000 0.210 724 L C 2.523 179.526 176.870 0.223 0.000 1.092 724 L CA 0.974 55.867 54.840 0.088 0.000 0.759 724 L CB -0.516 41.580 42.059 0.062 0.000 0.903 724 L HN 0.758 nan 8.230 nan 0.000 0.435 725 L N -1.099 120.349 121.223 0.374 0.000 2.012 725 L HA -0.289 4.051 4.340 0.000 0.000 0.210 725 L C 2.540 179.380 176.870 -0.051 0.000 1.073 725 L CA 1.570 56.495 54.840 0.142 0.000 0.748 725 L CB -0.243 41.712 42.059 -0.173 0.000 0.891 725 L HN 0.164 nan 8.230 nan 0.000 0.431 726 F N 0.441 120.306 119.950 -0.142 0.000 2.102 726 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 726 F C 2.872 178.593 175.800 -0.131 0.000 1.105 726 F CA 1.961 59.840 58.000 -0.202 0.000 1.239 726 F CB -0.342 38.571 39.000 -0.145 0.000 0.991 726 F HN 0.289 nan 8.300 nan 0.000 0.474 727 S N -0.782 114.935 115.700 0.028 0.000 2.387 727 S HA -0.108 4.362 4.470 0.000 0.000 0.226 727 S C 1.673 176.153 174.600 -0.200 0.000 1.026 727 S CA 1.137 59.306 58.200 -0.051 0.000 0.972 727 S CB -0.424 62.791 63.200 0.025 0.000 0.814 727 S HN 0.422 nan 8.310 nan 0.000 0.477 728 E N 0.607 120.645 120.200 -0.271 0.000 2.340 728 E HA 0.244 4.594 4.350 0.000 0.000 0.194 728 E C 1.843 178.297 176.600 -0.244 0.000 0.996 728 E CA 0.407 56.573 56.400 -0.389 0.000 0.869 728 E CB 0.131 29.262 29.700 -0.948 0.000 0.835 728 E HN 0.533 nan 8.360 nan 0.000 0.493 729 V N 0.214 120.018 119.914 -0.184 0.000 3.097 729 V HA 0.088 4.208 4.120 0.000 0.000 0.223 729 V C 2.186 178.179 176.094 -0.169 0.000 1.199 729 V CA 0.073 62.321 62.300 -0.087 0.000 1.260 729 V CB -0.327 31.489 31.823 -0.012 0.000 1.155 729 V HN 0.006 nan 8.190 nan 0.000 0.509 730 I N 0.755 121.086 120.570 -0.398 0.000 2.179 730 I HA -0.235 3.935 4.170 0.000 0.000 0.242 730 I C 2.571 178.405 176.117 -0.473 0.000 1.088 730 I CA 1.903 62.886 61.300 -0.529 0.000 1.357 730 I CB -0.309 37.152 38.000 -0.899 0.000 1.051 730 I HN 0.296 nan 8.210 nan 0.000 0.409 731 K N 0.768 120.715 120.400 -0.754 0.000 2.057 731 K HA -0.196 4.124 4.320 0.000 0.000 0.206 731 K C 2.025 178.522 176.600 -0.170 0.000 1.050 731 K CA 1.316 57.293 56.287 -0.518 0.000 0.935 731 K CB 0.035 32.224 32.500 -0.518 0.000 0.715 731 K HN 0.184 nan 8.250 nan 0.000 0.439 732 E N 0.230 120.345 120.200 -0.142 0.000 2.077 732 E HA -0.192 4.158 4.350 0.000 0.000 0.193 732 E C 1.781 178.388 176.600 0.013 0.000 0.989 732 E CA 1.013 57.382 56.400 -0.052 0.000 0.800 732 E CB -0.335 29.336 29.700 -0.049 0.000 0.746 732 E HN 0.344 nan 8.360 nan 0.000 0.452 733 F N 0.389 120.290 119.950 -0.082 0.000 2.113 733 F HA -0.202 4.325 4.527 0.000 0.000 0.297 733 F C 2.210 177.970 175.800 -0.067 0.000 1.103 733 F CA 1.131 59.093 58.000 -0.063 0.000 1.248 733 F CB -0.385 38.555 39.000 -0.100 0.000 0.999 733 F HN -0.044 nan 8.300 nan 0.000 0.475 734 F N 1.455 121.306 119.950 -0.164 0.000 2.171 734 F HA -0.097 4.430 4.527 0.000 0.000 0.300 734 F C 2.494 178.130 175.800 -0.273 0.000 1.090 734 F CA 1.588 59.426 58.000 -0.270 0.000 1.293 734 F CB -0.601 38.319 39.000 -0.132 0.000 1.013 734 F HN -0.144 nan 8.300 nan 0.000 0.486 735 R N -1.558 118.837 120.500 -0.175 0.000 2.105 735 R HA -0.244 4.096 4.340 0.000 0.000 0.239 735 R C 2.167 178.300 176.300 -0.279 0.000 1.135 735 R CA 1.852 57.810 56.100 -0.236 0.000 0.967 735 R CB -0.867 29.369 30.300 -0.106 0.000 0.861 735 R HN 0.425 nan 8.270 nan 0.000 0.442 736 Y N 0.913 121.000 120.300 -0.356 0.000 2.181 736 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 736 Y C 2.109 177.769 175.900 -0.400 0.000 1.146 736 Y CA 1.658 59.560 58.100 -0.330 0.000 1.164 736 Y CB -0.030 38.183 38.460 -0.413 0.000 0.982 736 Y HN -0.050 nan 8.280 nan 0.000 0.515 737 V N -1.754 117.816 119.914 -0.574 0.000 2.871 737 V HA -0.133 3.987 4.120 0.000 0.000 0.256 737 V C 1.879 177.702 176.094 -0.453 0.000 1.082 737 V CA 1.541 63.532 62.300 -0.515 0.000 1.105 737 V CB -0.787 30.736 31.823 -0.499 0.000 0.713 737 V HN 0.424 nan 8.190 nan 0.000 0.473 738 I N 1.459 121.640 120.570 -0.649 0.000 2.286 738 I HA -0.031 4.139 4.170 0.000 0.000 0.245 738 I C 2.871 178.708 176.117 -0.466 0.000 1.104 738 I CA 1.618 62.510 61.300 -0.681 0.000 1.397 738 I CB -0.543 36.922 38.000 -0.891 0.000 1.072 738 I HN 0.344 nan 8.210 nan 0.000 0.417 739 A N -0.486 122.072 122.820 -0.436 0.000 2.014 739 A HA -0.086 4.234 4.320 0.000 0.000 0.218 739 A C 0.400 177.582 177.584 -0.669 0.000 1.163 739 A CA 1.140 52.891 52.037 -0.476 0.000 0.652 739 A CB -0.617 18.122 19.000 -0.435 0.000 0.808 739 A HN 0.496 nan 8.150 nan 0.000 0.449 740 H N -0.775 118.015 119.070 -0.467 0.000 2.675 740 H HA 0.391 4.947 4.556 0.000 0.000 0.258 740 H C -2.919 172.369 175.328 -0.067 0.000 1.271 740 H CA -2.234 53.636 56.048 -0.297 0.000 1.462 740 H CB 0.255 29.729 29.762 -0.480 0.000 1.467 740 H HN 0.136 nan 8.280 nan 0.000 0.501 741 P HA 0.021 nan 4.420 nan 0.000 0.265 741 P C 0.117 177.508 177.300 0.152 0.000 1.193 741 P CA 0.009 63.145 63.100 0.061 0.000 0.765 741 P CB 0.691 32.393 31.700 0.003 0.000 0.823 742 A N 6.178 129.089 122.820 0.150 0.000 2.492 742 A HA 0.244 4.564 4.320 0.000 0.000 0.236 742 A C -1.879 175.657 177.584 -0.081 0.000 1.078 742 A CA -0.793 51.157 52.037 -0.145 0.000 0.773 742 A CB -1.413 17.496 19.000 -0.151 0.000 1.023 742 A HN 0.444 nan 8.150 nan 0.000 0.504 743 P HA 0.080 nan 4.420 nan 0.000 0.265 743 P C 0.227 177.624 177.300 0.163 0.000 1.193 743 P CA 0.228 63.341 63.100 0.021 0.000 0.765 743 P CB 0.369 32.075 31.700 0.009 0.000 0.823 744 S N 2.409 118.210 115.700 0.168 0.000 2.580 744 S HA 0.033 4.504 4.470 0.000 0.000 0.266 744 S C 1.420 176.181 174.600 0.268 0.000 1.354 744 S CA -0.322 58.016 58.200 0.231 0.000 1.008 744 S CB 0.648 63.932 63.200 0.139 0.000 0.898 744 S HN 0.504 nan 8.310 nan 0.000 0.555 745 K N 0.650 121.166 120.400 0.193 0.000 2.113 745 K HA -0.202 4.118 4.320 0.000 0.000 0.208 745 K C 1.732 178.242 176.600 -0.150 0.000 1.047 745 K CA 2.021 58.129 56.287 -0.299 0.000 0.928 745 K CB -0.292 31.867 32.500 -0.567 0.000 0.716 745 K HN 0.742 nan 8.250 nan 0.000 0.446 746 E N 0.523 120.699 120.200 -0.039 0.000 2.072 746 E HA -0.166 4.184 4.350 0.000 0.000 0.191 746 E C 1.836 178.443 176.600 0.011 0.000 0.985 746 E CA 1.268 57.656 56.400 -0.019 0.000 0.801 746 E CB -0.024 29.680 29.700 0.007 0.000 0.750 746 E HN 0.283 nan 8.360 nan 0.000 0.452 747 K N 0.615 121.042 120.400 0.045 0.000 2.025 747 K HA -0.102 4.218 4.320 0.000 0.000 0.207 747 K C 1.958 178.601 176.600 0.072 0.000 1.049 747 K CA 1.152 57.473 56.287 0.057 0.000 0.933 747 K CB -0.082 32.459 32.500 0.068 0.000 0.714 747 K HN -0.014 nan 8.250 nan 0.000 0.438 748 V N 1.562 121.541 119.914 0.108 0.000 2.332 748 V HA -0.242 3.878 4.120 0.000 0.000 0.248 748 V C 2.316 178.473 176.094 0.105 0.000 1.055 748 V CA 1.430 63.818 62.300 0.147 0.000 1.038 748 V CB -0.420 31.582 31.823 0.299 0.000 0.651 748 V HN 0.345 nan 8.190 nan 0.000 0.450 749 L N 0.038 121.288 121.223 0.045 0.000 2.056 749 L HA -0.117 4.223 4.340 0.000 0.000 0.207 749 L C 2.391 179.287 176.870 0.043 0.000 1.078 749 L CA 1.808 56.668 54.840 0.033 0.000 0.749 749 L CB -0.812 41.224 42.059 -0.039 0.000 0.901 749 L HN 0.374 nan 8.230 nan 0.000 0.433 750 E N -0.556 119.663 120.200 0.031 0.000 2.097 750 E HA -0.251 4.099 4.350 0.000 0.000 0.196 750 E C 1.522 178.146 176.600 0.041 0.000 1.000 750 E CA 1.534 57.951 56.400 0.029 0.000 0.804 750 E CB -0.101 29.613 29.700 0.023 0.000 0.740 750 E HN 0.534 nan 8.360 nan 0.000 0.454 751 D N 0.013 120.451 120.400 0.063 0.000 2.277 751 D HA -0.031 4.609 4.640 0.000 0.000 0.208 751 D C 0.246 176.621 176.300 0.126 0.000 0.962 751 D CA 0.587 54.637 54.000 0.083 0.000 0.865 751 D CB -0.137 40.721 40.800 0.097 0.000 0.939 751 D HN -0.005 nan 8.370 nan 0.000 0.510 752 T N 1.443 116.081 114.554 0.139 0.000 2.834 752 T HA 0.088 4.438 4.350 0.000 0.000 0.298 752 T C 1.306 176.086 174.700 0.133 0.000 0.966 752 T CA -0.063 62.157 62.100 0.201 0.000 1.141 752 T CB 1.420 70.416 68.868 0.213 0.000 0.905 752 T HN -0.134 nan 8.240 nan 0.000 0.535 753 K N 1.744 122.213 120.400 0.115 0.000 2.399 753 K HA 0.269 4.589 4.320 0.000 0.000 0.196 753 K C 0.105 176.747 176.600 0.070 0.000 1.103 753 K CA 0.298 56.526 56.287 -0.099 0.000 0.986 753 K CB 0.824 32.946 32.500 -0.631 0.000 0.952 753 K HN 0.377 nan 8.250 nan 0.000 0.541 754 V N 1.418 121.504 119.914 0.287 0.000 2.638 754 V HA 0.418 4.538 4.120 0.000 0.000 0.306 754 V C -1.427 174.899 176.094 0.387 0.000 1.052 754 V CA -0.963 61.568 62.300 0.386 0.000 0.885 754 V CB 2.186 34.324 31.823 0.525 0.000 0.999 754 V HN 0.059 nan 8.190 nan 0.000 0.424 755 F N 5.075 125.155 119.950 0.217 0.000 2.499 755 F HA 0.648 5.175 4.527 0.000 0.000 0.333 755 F C -0.200 175.686 175.800 0.145 0.000 1.138 755 F CA -0.555 57.534 58.000 0.149 0.000 0.945 755 F CB 1.111 40.168 39.000 0.095 0.000 1.181 755 F HN 0.360 nan 8.300 nan 0.000 0.435 756 I N 5.166 125.816 120.570 0.134 0.000 2.474 756 I HA 0.117 4.287 4.170 0.000 0.000 0.287 756 I C -0.647 175.559 176.117 0.149 0.000 1.048 756 I CA -0.287 61.050 61.300 0.061 0.000 1.383 756 I CB 0.935 38.748 38.000 -0.312 0.000 1.412 756 I HN 0.578 nan 8.210 nan 0.000 0.531 757 H N 4.987 124.093 119.070 0.059 0.000 2.638 757 H HA 0.711 5.267 4.556 0.000 0.000 0.317 757 H C -0.260 175.018 175.328 -0.083 0.000 1.006 757 H CA 0.084 56.143 56.048 0.020 0.000 1.222 757 H CB 0.906 30.698 29.762 0.051 0.000 1.419 757 H HN 0.771 nan 8.280 nan 0.000 0.489 758 G N 3.302 111.774 108.800 -0.548 0.000 2.356 758 G HA2 0.048 4.008 3.960 0.000 0.000 0.288 758 G HA3 0.048 4.008 3.960 0.000 0.000 0.288 758 G C -1.766 172.901 174.900 -0.388 0.000 1.302 758 G CA -0.923 43.901 45.100 -0.459 0.000 0.887 758 G HN 0.507 nan 8.290 nan 0.000 0.521 759 D N 0.333 120.568 120.400 -0.274 0.000 2.373 759 D HA 0.400 5.040 4.640 0.000 0.000 0.227 759 D C 0.551 176.742 176.300 -0.182 0.000 1.091 759 D CA -0.349 53.560 54.000 -0.151 0.000 0.840 759 D CB 1.166 41.917 40.800 -0.082 0.000 1.060 759 D HN 0.309 nan 8.370 nan 0.000 0.502 760 Y N 1.447 121.669 120.300 -0.130 0.000 2.256 760 Y HA -0.275 4.275 4.550 -0.000 0.000 0.288 760 Y C 2.655 178.479 175.900 -0.128 0.000 1.155 760 Y CA 1.280 59.220 58.100 -0.266 0.000 1.203 760 Y CB -0.566 37.639 38.460 -0.425 0.000 0.980 760 Y HN 0.374 nan 8.280 nan 0.000 0.530 761 S N -0.080 115.670 115.700 0.083 0.000 2.402 761 S HA -0.220 4.250 4.470 0.000 0.000 0.233 761 S C 1.621 176.235 174.600 0.023 0.000 1.030 761 S CA 1.602 59.826 58.200 0.040 0.000 1.003 761 S CB -0.492 62.721 63.200 0.022 0.000 0.813 761 S HN 0.464 nan 8.310 nan 0.000 0.477 762 N N 1.160 119.867 118.700 0.011 0.000 2.467 762 N HA 0.114 4.854 4.740 0.000 0.000 0.184 762 N C 0.271 175.798 175.510 0.028 0.000 1.106 762 N CA 0.556 53.611 53.050 0.009 0.000 0.892 762 N CB 0.099 38.580 38.487 -0.009 0.000 0.969 762 N HN 0.394 nan 8.380 nan 0.000 0.454 763 K N -0.276 120.156 120.400 0.053 0.000 2.934 763 K HA 0.291 4.611 4.320 0.000 0.000 0.210 763 K C 0.500 177.177 176.600 0.128 0.000 1.122 763 K CA -0.283 56.072 56.287 0.113 0.000 1.033 763 K CB 0.652 33.274 32.500 0.204 0.000 0.779 763 K HN 0.124 nan 8.250 nan 0.000 0.459 764 G N 1.544 110.384 108.800 0.067 0.000 2.159 764 G HA2 -0.346 3.614 3.960 0.000 0.000 0.256 764 G HA3 -0.346 3.614 3.960 0.000 0.000 0.256 764 G C 0.438 175.355 174.900 0.027 0.000 0.977 764 G CA 0.322 45.446 45.100 0.040 0.000 0.652 764 G HN 0.404 nan 8.290 nan 0.000 0.531 765 N N -1.245 117.475 118.700 0.034 0.000 1.192 765 N HA -0.288 4.452 4.740 0.000 0.000 0.127 765 N C 1.822 177.281 175.510 -0.086 0.000 0.811 765 N CA 2.453 55.488 53.050 -0.024 0.000 0.897 765 N CB -1.413 37.056 38.487 -0.028 0.000 1.110 765 N HN 1.272 nan 8.380 nan 0.000 0.573 766 G N 0.592 109.337 108.800 -0.092 0.000 2.499 766 G HA2 -0.263 3.697 3.960 0.000 0.000 0.221 766 G HA3 -0.263 3.697 3.960 0.000 0.000 0.221 766 G C 1.501 176.392 174.900 -0.015 0.000 1.109 766 G CA 1.744 46.801 45.100 -0.072 0.000 0.749 766 G HN 0.580 nan 8.290 nan 0.000 0.568 767 K N -0.578 119.811 120.400 -0.017 0.000 2.209 767 K HA -0.047 4.273 4.320 0.000 0.000 0.204 767 K C 1.964 178.542 176.600 -0.036 0.000 1.048 767 K CA 0.781 57.059 56.287 -0.017 0.000 0.940 767 K CB -0.316 32.173 32.500 -0.019 0.000 0.729 767 K HN 0.352 nan 8.250 nan 0.000 0.451 768 F N 0.300 120.107 119.950 -0.238 0.000 2.147 768 F HA -0.262 4.265 4.527 0.000 0.000 0.301 768 F C 1.292 176.790 175.800 -0.502 0.000 1.084 768 F CA 1.565 59.310 58.000 -0.425 0.000 1.268 768 F CB 0.049 38.661 39.000 -0.646 0.000 1.009 768 F HN -0.062 nan 8.300 nan 0.000 0.486 769 F N -0.883 119.115 119.950 0.080 0.000 2.721 769 F HA 0.216 4.743 4.527 0.000 0.000 0.301 769 F C 0.593 176.390 175.800 -0.004 0.000 1.096 769 F CA -0.364 57.662 58.000 0.044 0.000 1.308 769 F CB -0.614 38.432 39.000 0.078 0.000 1.086 769 F HN -0.440 nan 8.300 nan 0.000 0.587 770 V N 2.022 121.997 119.914 0.103 0.000 2.557 770 V HA -0.096 4.024 4.120 0.000 0.000 0.301 770 V C 0.614 176.725 176.094 0.028 0.000 1.026 770 V CA 0.490 62.819 62.300 0.047 0.000 1.137 770 V CB -0.726 31.102 31.823 0.009 0.000 0.917 770 V HN 0.643 nan 8.190 nan 0.000 0.484 771 N N 1.384 120.108 118.700 0.040 0.000 2.828 771 N HA -0.185 4.555 4.740 0.000 0.000 0.248 771 N C 0.466 176.016 175.510 0.066 0.000 1.044 771 N CA 0.712 53.785 53.050 0.039 0.000 0.851 771 N CB -0.842 37.655 38.487 0.016 0.000 1.136 771 N HN 0.496 nan 8.380 nan 0.000 0.572 772 V N -0.049 119.933 119.914 0.115 0.000 2.735 772 V HA 0.104 4.224 4.120 0.000 0.000 0.234 772 V C 1.365 177.645 176.094 0.309 0.000 1.121 772 V CA 1.735 64.146 62.300 0.184 0.000 1.160 772 V CB 0.036 31.956 31.823 0.162 0.000 0.908 772 V HN 0.581 nan 8.190 nan 0.000 0.495 773 N N 0.075 118.960 118.700 0.310 0.000 2.167 773 N HA 0.058 4.798 4.740 0.000 0.000 0.234 773 N C -0.023 175.630 175.510 0.238 0.000 1.312 773 N CA 0.469 53.693 53.050 0.290 0.000 0.861 773 N CB 0.165 38.857 38.487 0.340 0.000 1.217 773 N HN 0.541 nan 8.380 nan 0.000 0.504 774 T N -2.153 112.482 114.554 0.135 0.000 2.887 774 T HA 0.366 4.716 4.350 0.000 0.000 0.288 774 T C 0.236 174.911 174.700 -0.042 0.000 1.021 774 T CA -0.603 61.494 62.100 -0.005 0.000 1.000 774 T CB 2.081 70.923 68.868 -0.044 0.000 1.034 774 T HN 0.036 nan 8.240 nan 0.000 0.467 775 D N 0.922 121.263 120.400 -0.098 0.000 2.349 775 D HA 0.028 4.668 4.640 0.000 0.000 0.215 775 D C 0.697 177.009 176.300 0.019 0.000 1.016 775 D CA -0.003 53.973 54.000 -0.039 0.000 0.870 775 D CB 0.221 41.025 40.800 0.006 0.000 0.917 775 D HN 0.876 nan 8.370 nan 0.000 0.524 776 R N -1.449 119.053 120.500 0.003 0.000 2.728 776 R HA 0.253 4.593 4.340 0.000 0.000 0.274 776 R C -0.061 176.229 176.300 -0.017 0.000 1.032 776 R CA -0.758 55.344 56.100 0.004 0.000 0.866 776 R CB 0.513 30.823 30.300 0.016 0.000 1.263 776 R HN -0.284 nan 8.270 nan 0.000 0.475 777 E N 0.674 120.863 120.200 -0.019 0.000 2.058 777 E HA -0.166 4.184 4.350 0.000 0.000 0.194 777 E C -0.033 176.539 176.600 -0.046 0.000 0.997 777 E CA 1.472 57.854 56.400 -0.031 0.000 0.801 777 E CB 0.125 29.808 29.700 -0.028 0.000 0.746 777 E HN 0.435 nan 8.360 nan 0.000 0.450 778 Q N 0.722 120.496 119.800 -0.042 0.000 2.771 778 Q HA 0.176 4.516 4.340 0.000 0.000 0.239 778 Q C -0.749 175.222 176.000 -0.048 0.000 1.231 778 Q CA -0.066 55.707 55.803 -0.049 0.000 1.056 778 Q CB 1.274 29.981 28.738 -0.051 0.000 1.284 778 Q HN -0.106 nan 8.270 nan 0.000 0.558 779 T N 0.169 114.682 114.554 -0.069 0.000 2.923 779 T HA 0.405 4.755 4.350 0.000 0.000 0.311 779 T C -2.441 172.171 174.700 -0.146 0.000 1.183 779 T CA -1.648 60.407 62.100 -0.073 0.000 1.020 779 T CB 1.584 70.421 68.868 -0.051 0.000 1.165 779 T HN 0.114 nan 8.240 nan 0.000 0.482 780 P HA 0.333 nan 4.420 nan 0.000 0.268 780 P C -0.179 176.947 177.300 -0.291 0.000 1.329 780 P CA -0.085 62.890 63.100 -0.208 0.000 0.899 780 P CB 0.261 31.908 31.700 -0.088 0.000 1.378 781 L N -0.710 120.351 121.223 -0.271 0.000 2.331 781 L HA 0.490 4.830 4.340 0.000 0.000 0.268 781 L C -0.039 176.573 176.870 -0.429 0.000 1.015 781 L CA -1.379 53.331 54.840 -0.217 0.000 0.807 781 L CB 0.758 42.831 42.059 0.022 0.000 1.293 781 L HN -0.190 nan 8.230 nan 0.000 0.451 782 Y N -0.115 120.239 120.300 0.090 0.000 2.509 782 Y HA 0.315 4.865 4.550 0.000 0.000 0.341 782 Y C 0.865 176.827 175.900 0.104 0.000 1.038 782 Y CA -0.866 57.262 58.100 0.046 0.000 1.089 782 Y CB 1.918 40.418 38.460 0.066 0.000 1.241 782 Y HN 0.548 nan 8.280 nan 0.000 0.468 783 M N -0.596 119.052 119.600 0.081 0.000 2.492 783 M HA 0.289 4.769 4.480 0.000 0.000 0.255 783 M C -0.156 176.208 176.300 0.107 0.000 1.139 783 M CA 0.771 55.846 55.300 -0.375 0.000 1.096 783 M CB 0.884 32.952 32.600 -0.886 0.000 1.360 783 M HN 0.541 nan 8.290 nan 0.000 0.480 784 T N -0.387 114.319 114.554 0.253 0.000 2.923 784 T HA 0.599 4.949 4.350 0.000 0.000 0.311 784 T C 0.315 175.041 174.700 0.043 0.000 1.183 784 T CA -0.250 61.929 62.100 0.133 0.000 1.020 784 T CB 1.891 70.737 68.868 -0.036 0.000 1.165 784 T HN 0.268 nan 8.240 nan 0.000 0.482 785 G N 1.958 110.564 108.800 -0.323 0.000 3.189 785 G HA2 0.092 4.052 3.960 0.000 0.000 0.225 785 G HA3 0.092 4.052 3.960 0.000 0.000 0.225 785 G C 1.204 175.978 174.900 -0.211 0.000 1.159 785 G CA -0.031 44.852 45.100 -0.361 0.000 0.763 785 G HN 0.760 nan 8.290 nan 0.000 0.549 786 R N -0.324 120.007 120.500 -0.281 0.000 2.117 786 R HA -0.150 4.190 4.340 0.000 0.000 0.243 786 R C 0.923 176.926 176.300 -0.494 0.000 1.143 786 R CA 1.462 57.311 56.100 -0.419 0.000 0.968 786 R CB -0.153 29.702 30.300 -0.742 0.000 0.863 786 R HN 0.473 nan 8.270 nan 0.000 0.444 787 Y N 1.105 121.223 120.300 -0.303 0.000 2.507 787 Y HA 0.175 4.725 4.550 -0.000 0.000 0.254 787 Y C 0.784 176.360 175.900 -0.540 0.000 1.171 787 Y CA -0.363 57.276 58.100 -0.770 0.000 1.238 787 Y CB -0.775 37.302 38.460 -0.639 0.000 1.148 787 Y HN 0.218 nan 8.280 nan 0.000 0.525 788 N N -0.138 118.435 118.700 -0.211 0.000 1.075 788 N HA -0.308 4.432 4.740 0.000 0.000 0.133 788 N C -0.250 175.082 175.510 -0.297 0.000 0.564 788 N CA 1.336 54.285 53.050 -0.169 0.000 0.891 788 N CB -1.036 37.405 38.487 -0.077 0.000 1.364 788 N HN 0.052 nan 8.380 nan 0.000 0.547 789 V N 1.083 120.830 119.914 -0.279 0.000 2.347 789 V HA 0.385 4.505 4.120 0.000 0.000 0.280 789 V C 0.358 176.300 176.094 -0.254 0.000 1.021 789 V CA -0.510 61.568 62.300 -0.370 0.000 0.847 789 V CB 0.791 32.428 31.823 -0.310 0.000 0.990 789 V HN 0.324 nan 8.190 nan 0.000 0.444 790 I N 9.470 129.871 120.570 -0.280 0.000 2.505 790 I HA 0.180 4.350 4.170 0.000 0.000 0.287 790 I C -1.826 174.176 176.117 -0.191 0.000 1.104 790 I CA -1.127 60.095 61.300 -0.130 0.000 1.387 790 I CB 0.853 38.879 38.000 0.042 0.000 1.404 790 I HN 0.446 nan 8.210 nan 0.000 0.528 791 P HA 0.383 nan 4.420 nan 0.000 0.278 791 P C -1.069 175.766 177.300 -0.774 0.000 1.238 791 P CA -0.329 62.451 63.100 -0.533 0.000 0.794 791 P CB 1.586 32.902 31.700 -0.640 0.000 0.955 792 A N 2.939 125.405 122.820 -0.591 0.000 2.556 792 A HA 0.840 5.160 4.320 0.000 0.000 0.294 792 A C -0.636 176.933 177.584 -0.025 0.000 1.091 792 A CA -0.824 50.991 52.037 -0.370 0.000 0.704 792 A CB 1.232 20.068 19.000 -0.274 0.000 1.300 792 A HN 0.595 nan 8.150 nan 0.000 0.406 793 I N -1.768 118.876 120.570 0.124 0.000 2.785 793 I HA 0.710 4.880 4.170 0.000 0.000 0.302 793 I C -2.974 172.991 176.117 -0.253 0.000 1.069 793 I CA -3.003 58.260 61.300 -0.062 0.000 1.045 793 I CB 2.263 40.215 38.000 -0.079 0.000 1.236 793 I HN 0.234 nan 8.210 nan 0.000 0.429 794 P HA 0.079 nan 4.420 nan 0.000 0.268 794 P C 0.921 177.919 177.300 -0.504 0.000 1.208 794 P CA 0.142 62.915 63.100 -0.545 0.000 0.777 794 P CB 0.758 32.123 31.700 -0.558 0.000 0.875 795 G N 1.375 109.875 108.800 -0.500 0.000 2.448 795 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 795 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 795 G C 1.497 176.324 174.900 -0.121 0.000 1.127 795 G CA 0.419 45.198 45.100 -0.535 0.000 0.766 795 G HN 0.478 nan 8.290 nan 0.000 0.552 796 V N 0.438 120.300 119.914 -0.087 0.000 2.594 796 V HA 0.104 4.224 4.120 0.000 0.000 0.253 796 V C 1.353 177.475 176.094 0.047 0.000 1.069 796 V CA 0.746 63.053 62.300 0.012 0.000 1.082 796 V CB -0.226 31.618 31.823 0.034 0.000 0.680 796 V HN 0.242 nan 8.190 nan 0.000 0.469 797 L N 1.717 122.944 121.223 0.006 0.000 2.395 797 L HA 0.350 4.690 4.340 0.000 0.000 0.269 797 L C 0.312 177.265 176.870 0.138 0.000 1.133 797 L CA -0.412 54.432 54.840 0.006 0.000 0.812 797 L CB 0.785 42.684 42.059 -0.268 0.000 1.125 797 L HN 0.144 nan 8.230 nan 0.000 0.452 798 K N 0.677 121.113 120.400 0.060 0.000 2.087 798 K HA 0.358 4.678 4.320 0.000 0.000 0.255 798 K C -0.120 176.439 176.600 -0.069 0.000 0.988 798 K CA -0.563 55.709 56.287 -0.025 0.000 0.915 798 K CB 0.922 33.403 32.500 -0.033 0.000 1.043 798 K HN 0.607 nan 8.250 nan 0.000 0.457 799 T N -1.010 113.432 114.554 -0.186 0.000 3.254 799 T HA 0.223 4.573 4.350 0.000 0.000 0.385 799 T C -0.414 174.183 174.700 -0.172 0.000 1.528 799 T CA -0.886 61.094 62.100 -0.201 0.000 1.212 799 T CB -0.271 68.429 68.868 -0.279 0.000 1.145 799 T HN 0.519 nan 8.240 nan 0.000 0.631 814 Q N 6.152 126.021 119.800 0.114 0.000 2.307 814 Q HA 0.500 4.840 4.340 0.000 0.000 0.259 814 Q C -0.473 175.656 176.000 0.215 0.000 0.998 814 Q CA -0.175 55.721 55.803 0.154 0.000 0.923 814 Q CB 2.001 30.872 28.738 0.221 0.000 1.196 814 Q HN 0.536 nan 8.270 nan 0.000 0.416 815 I N 3.867 124.527 120.570 0.150 0.000 2.301 815 I HA 0.139 4.309 4.170 0.000 0.000 0.292 815 I C 0.200 176.426 176.117 0.181 0.000 1.046 815 I CA -0.238 61.165 61.300 0.171 0.000 1.282 815 I CB 0.320 38.338 38.000 0.030 0.000 1.409 815 I HN 0.105 nan 8.210 nan 0.000 0.484 816 K N 6.256 126.825 120.400 0.283 0.000 2.292 816 K HA 0.382 4.702 4.320 0.000 0.000 0.257 816 K C -0.389 176.409 176.600 0.329 0.000 0.940 816 K CA -0.854 55.599 56.287 0.278 0.000 0.811 816 K CB 1.902 34.622 32.500 0.368 0.000 1.120 816 K HN 0.367 nan 8.250 nan 0.000 0.428 817 E N 2.558 122.895 120.200 0.227 0.000 2.360 817 E HA 0.010 4.360 4.350 0.000 0.000 0.269 817 E C 1.126 177.890 176.600 0.273 0.000 1.022 817 E CA -0.026 56.501 56.400 0.212 0.000 0.887 817 E CB 1.056 30.837 29.700 0.135 0.000 0.990 817 E HN 0.559 nan 8.360 nan 0.000 0.426 818 I N 2.370 123.024 120.570 0.139 0.000 2.657 818 I HA -0.266 3.904 4.170 0.000 0.000 0.261 818 I C 1.594 177.853 176.117 0.237 0.000 1.212 818 I CA 1.430 62.792 61.300 0.103 0.000 1.453 818 I CB 0.165 38.030 38.000 -0.225 0.000 1.092 818 I HN 0.460 nan 8.210 nan 0.000 0.452 819 T N -2.378 112.266 114.554 0.149 0.000 3.107 819 T HA 0.125 4.475 4.350 0.000 0.000 0.249 819 T C 0.880 175.623 174.700 0.072 0.000 1.096 819 T CA 0.165 62.325 62.100 0.100 0.000 1.012 819 T CB -0.579 68.320 68.868 0.052 0.000 0.977 819 T HN 0.390 nan 8.240 nan 0.000 0.527 820 S N 1.908 117.653 115.700 0.075 0.000 2.579 820 S HA 0.232 4.702 4.470 0.000 0.000 0.275 820 S C -1.707 172.810 174.600 -0.139 0.000 1.345 820 S CA -1.024 57.133 58.200 -0.072 0.000 1.031 820 S CB 0.974 64.071 63.200 -0.170 0.000 0.892 820 S HN -0.011 nan 8.310 nan 0.000 0.529 821 P HA -0.078 nan 4.420 nan 0.000 0.218 821 P C 0.888 178.055 177.300 -0.220 0.000 1.148 821 P CA 1.128 64.139 63.100 -0.148 0.000 0.822 821 P CB -0.042 31.581 31.700 -0.129 0.000 0.784 822 E N -1.885 118.051 120.200 -0.439 0.000 2.333 822 E HA -0.122 4.228 4.350 0.000 0.000 0.198 822 E C 0.848 177.182 176.600 -0.444 0.000 1.007 822 E CA 0.978 57.026 56.400 -0.587 0.000 0.845 822 E CB -0.613 28.369 29.700 -1.197 0.000 0.766 822 E HN 0.345 nan 8.360 nan 0.000 0.507 823 F N -0.808 119.072 119.950 -0.117 0.000 2.678 823 F HA 0.179 4.706 4.527 -0.000 0.000 0.305 823 F C 1.846 177.567 175.800 -0.132 0.000 1.090 823 F CA -0.036 57.907 58.000 -0.096 0.000 1.272 823 F CB -0.233 38.824 39.000 0.095 0.000 1.060 823 F HN -0.069 nan 8.300 nan 0.000 0.576 824 S N -0.716 115.004 115.700 0.034 0.000 2.442 824 S HA -0.040 4.430 4.470 0.000 0.000 0.236 824 S C 0.894 175.468 174.600 -0.044 0.000 1.007 824 S CA 0.719 58.920 58.200 0.001 0.000 0.965 824 S CB -0.593 62.595 63.200 -0.020 0.000 0.773 824 S HN 0.294 nan 8.310 nan 0.000 0.504 825 S N -1.454 114.199 115.700 -0.078 0.000 2.625 825 S HA 0.500 4.970 4.470 0.000 0.000 0.271 825 S C 0.548 175.062 174.600 -0.143 0.000 1.161 825 S CA -0.251 57.889 58.200 -0.101 0.000 0.820 825 S CB 0.898 64.061 63.200 -0.063 0.000 1.137 825 S HN -0.002 nan 8.310 nan 0.000 0.470 826 T N 1.625 116.098 114.554 -0.136 0.000 2.652 826 T HA -0.131 4.219 4.350 0.000 0.000 0.267 826 T C 1.728 176.383 174.700 -0.075 0.000 1.039 826 T CA 1.811 63.833 62.100 -0.130 0.000 1.153 826 T CB -0.472 68.344 68.868 -0.086 0.000 0.863 826 T HN 0.568 nan 8.240 nan 0.000 0.428 827 Q N 0.600 120.373 119.800 -0.046 0.000 2.119 827 Q HA 0.061 4.401 4.340 0.000 0.000 0.201 827 Q C 2.710 178.704 176.000 -0.009 0.000 0.972 827 Q CA 1.411 57.203 55.803 -0.018 0.000 0.847 827 Q CB -0.710 28.021 28.738 -0.012 0.000 0.903 827 Q HN 0.585 nan 8.270 nan 0.000 0.433 828 A N 1.135 123.940 122.820 -0.026 0.000 1.902 828 A HA -0.209 4.111 4.320 0.000 0.000 0.217 828 A C 2.192 179.786 177.584 0.017 0.000 1.181 828 A CA 1.430 53.455 52.037 -0.020 0.000 0.623 828 A CB -0.412 18.555 19.000 -0.055 0.000 0.818 828 A HN 0.256 nan 8.150 nan 0.000 0.443 829 R N -0.304 120.201 120.500 0.008 0.000 2.073 829 R HA -0.111 4.229 4.340 0.000 0.000 0.234 829 R C 2.288 178.633 176.300 0.075 0.000 1.134 829 R CA 1.828 57.979 56.100 0.084 0.000 0.952 829 R CB -0.269 29.986 30.300 -0.075 0.000 0.850 829 R HN 0.499 nan 8.270 nan 0.000 0.433 830 K N 0.345 120.757 120.400 0.020 0.000 2.026 830 K HA -0.197 4.123 4.320 0.000 0.000 0.208 830 K C 2.118 178.767 176.600 0.081 0.000 1.048 830 K CA 1.427 57.738 56.287 0.040 0.000 0.929 830 K CB -0.083 32.460 32.500 0.072 0.000 0.713 830 K HN 0.223 nan 8.250 nan 0.000 0.439 831 E N 0.194 120.440 120.200 0.076 0.000 2.058 831 E HA -0.266 4.084 4.350 0.000 0.000 0.194 831 E C 1.995 178.657 176.600 0.104 0.000 0.997 831 E CA 1.426 57.873 56.400 0.078 0.000 0.801 831 E CB -0.167 29.569 29.700 0.059 0.000 0.746 831 E HN 0.337 nan 8.360 nan 0.000 0.450 832 Y N 0.864 121.162 120.300 -0.003 0.000 2.200 832 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 832 Y C 1.866 177.803 175.900 0.062 0.000 1.137 832 Y CA 1.552 59.649 58.100 -0.006 0.000 1.163 832 Y CB -0.195 38.216 38.460 -0.081 0.000 0.988 832 Y HN 0.031 nan 8.280 nan 0.000 0.518 833 L N 0.118 121.324 121.223 -0.029 0.000 2.109 833 L HA -0.192 4.148 4.340 0.000 0.000 0.207 833 L C 1.922 178.897 176.870 0.175 0.000 1.086 833 L CA 1.086 55.917 54.840 -0.015 0.000 0.760 833 L CB -0.608 41.328 42.059 -0.206 0.000 0.910 833 L HN 0.201 nan 8.230 nan 0.000 0.437 834 N N 0.242 119.047 118.700 0.175 0.000 2.364 834 N HA -0.145 4.595 4.740 0.000 0.000 0.183 834 N C 1.598 177.163 175.510 0.092 0.000 1.022 834 N CA 0.899 54.071 53.050 0.203 0.000 0.883 834 N CB -0.094 38.487 38.487 0.157 0.000 0.965 834 N HN 0.345 nan 8.380 nan 0.000 0.438 835 K N 0.234 120.637 120.400 0.004 0.000 2.167 835 K HA 0.077 4.397 4.320 0.000 0.000 0.203 835 K C 1.748 178.296 176.600 -0.086 0.000 1.052 835 K CA 0.536 56.798 56.287 -0.042 0.000 0.956 835 K CB 0.035 32.493 32.500 -0.069 0.000 0.735 835 K HN 0.262 nan 8.250 nan 0.000 0.451 836 L N -0.696 120.440 121.223 -0.145 0.000 2.463 836 L HA 0.092 4.433 4.340 0.000 0.000 0.219 836 L C 0.038 176.692 176.870 -0.360 0.000 1.088 836 L CA 0.156 54.826 54.840 -0.283 0.000 0.849 836 L CB 0.268 42.068 42.059 -0.432 0.000 1.012 836 L HN -0.005 nan 8.230 nan 0.000 0.468 837 Y N 1.066 121.396 120.300 0.051 0.000 2.447 837 Y HA 0.345 4.895 4.550 0.000 0.000 0.325 837 Y C -2.212 173.723 175.900 0.059 0.000 0.976 837 Y CA -3.087 55.070 58.100 0.096 0.000 1.280 837 Y CB 0.636 39.245 38.460 0.247 0.000 1.104 837 Y HN -0.128 nan 8.280 nan 0.000 0.486 838 P HA 0.050 nan 4.420 nan 0.000 0.274 838 P C -0.126 177.204 177.300 0.050 0.000 1.231 838 P CA -0.467 62.676 63.100 0.071 0.000 0.790 838 P CB 1.133 32.858 31.700 0.042 0.000 0.951 839 M N 3.610 123.211 119.600 0.002 0.000 2.268 839 M HA -0.021 4.459 4.480 0.000 0.000 0.349 839 M C 0.759 177.052 176.300 -0.011 0.000 1.485 839 M CA 0.306 55.567 55.300 -0.065 0.000 1.094 839 M CB -0.029 32.511 32.600 -0.100 0.000 1.843 839 M HN 0.304 nan 8.290 nan 0.000 0.460 840 N N 4.778 123.507 118.700 0.048 0.000 2.197 840 N HA 0.095 4.835 4.740 0.000 0.000 0.228 840 N C -1.141 174.569 175.510 0.332 0.000 1.212 840 N CA -0.130 53.043 53.050 0.205 0.000 0.883 840 N CB 0.164 38.809 38.487 0.263 0.000 1.107 840 N HN 0.715 nan 8.380 nan 0.000 0.519 841 Y N -2.075 118.201 120.300 -0.040 0.000 2.750 841 Y HA 0.666 5.216 4.550 0.000 0.000 0.335 841 Y C -1.545 174.241 175.900 -0.190 0.000 1.252 841 Y CA -1.273 56.692 58.100 -0.225 0.000 1.064 841 Y CB 0.778 38.925 38.460 -0.522 0.000 1.321 841 Y HN -0.160 nan 8.280 nan 0.000 0.451 842 E N 0.613 120.725 120.200 -0.147 0.000 2.256 842 E HA 0.658 5.008 4.350 0.000 0.000 0.267 842 E C -0.820 175.724 176.600 -0.092 0.000 0.892 842 E CA -0.860 55.426 56.400 -0.189 0.000 0.775 842 E CB 2.188 31.813 29.700 -0.125 0.000 1.207 842 E HN 1.217 nan 8.360 nan 0.000 0.420 843 G N 1.950 110.684 108.800 -0.111 0.000 2.640 843 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 843 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 843 G C -1.314 173.604 174.900 0.029 0.000 1.229 843 G CA -1.008 44.075 45.100 -0.028 0.000 0.796 843 G HN 0.578 nan 8.290 nan 0.000 0.654 844 D N 0.477 120.910 120.400 0.055 0.000 2.470 844 D HA 0.582 5.222 4.640 0.000 0.000 0.226 844 D C 0.340 176.763 176.300 0.206 0.000 1.196 844 D CA 0.328 54.415 54.000 0.146 0.000 0.979 844 D CB -0.214 40.655 40.800 0.115 0.000 1.059 844 D HN 0.736 nan 8.370 nan 0.000 0.515 845 I N 2.253 123.019 120.570 0.327 0.000 2.897 845 I HA 0.265 4.435 4.170 0.000 0.000 0.299 845 I C -1.542 174.817 176.117 0.404 0.000 1.527 845 I CA -1.153 60.333 61.300 0.310 0.000 0.979 845 I CB 1.357 39.401 38.000 0.074 0.000 1.360 845 I HN 0.031 nan 8.210 nan 0.000 0.495 846 F N 6.149 126.244 119.950 0.241 0.000 2.427 846 F HA 0.743 5.270 4.527 -0.000 0.000 0.352 846 F C -0.095 175.574 175.800 -0.218 0.000 1.100 846 F CA 0.199 58.185 58.000 -0.023 0.000 1.191 846 F CB 0.882 39.631 39.000 -0.419 0.000 1.128 846 F HN 0.455 nan 8.300 nan 0.000 0.533 847 A N 6.005 128.122 122.820 -1.172 0.000 2.574 847 A HA 0.605 4.925 4.320 0.000 0.000 0.297 847 A C -1.552 175.522 177.584 -0.850 0.000 1.062 847 A CA -0.665 50.773 52.037 -0.997 0.000 0.686 847 A CB 1.730 19.995 19.000 -1.226 0.000 1.285 847 A HN 0.754 nan 8.150 nan 0.000 0.403 848 Q N 0.835 120.512 119.800 -0.205 0.000 2.309 848 Q HA 0.480 4.820 4.340 0.000 0.000 0.273 848 Q C -1.500 174.454 176.000 -0.076 0.000 1.040 848 Q CA -0.579 55.160 55.803 -0.107 0.000 0.834 848 Q CB 2.067 30.738 28.738 -0.113 0.000 1.345 848 Q HN 0.715 nan 8.270 nan 0.000 0.414 849 K N 3.868 123.936 120.400 -0.553 0.000 2.206 849 K HA 0.563 4.883 4.320 0.000 0.000 0.264 849 K C -1.428 174.993 176.600 -0.299 0.000 0.967 849 K CA -0.464 55.317 56.287 -0.844 0.000 0.844 849 K CB 0.905 32.388 32.500 -1.696 0.000 1.099 849 K HN 0.607 nan 8.250 nan 0.000 0.441 850 L N 4.565 125.747 121.223 -0.070 0.000 2.409 850 L HA 0.187 4.527 4.340 0.000 0.000 0.272 850 L C -0.040 176.866 176.870 0.060 0.000 0.980 850 L CA -0.422 54.438 54.840 0.033 0.000 0.826 850 L CB 1.729 43.880 42.059 0.153 0.000 1.268 850 L HN 1.045 nan 8.230 nan 0.000 0.407 851 D N 1.806 122.221 120.400 0.023 0.000 3.945 851 D HA -0.402 4.238 4.640 0.000 0.000 0.166 851 D C 0.393 176.721 176.300 0.047 0.000 0.775 851 D CA 2.108 56.134 54.000 0.044 0.000 0.954 851 D CB -0.346 40.504 40.800 0.084 0.000 0.433 851 D HN 0.666 nan 8.370 nan 0.000 0.385 852 N N 0.056 118.823 118.700 0.112 0.000 2.370 852 N HA 0.165 4.905 4.740 0.000 0.000 0.198 852 N C -0.439 175.237 175.510 0.278 0.000 1.156 852 N CA -0.109 53.053 53.050 0.186 0.000 0.839 852 N CB 0.112 38.694 38.487 0.157 0.000 0.989 852 N HN 0.190 nan 8.380 nan 0.000 0.468 853 R N -0.148 120.455 120.500 0.171 0.000 2.437 853 R HA 0.268 4.608 4.340 0.000 0.000 0.310 853 R C -1.375 174.948 176.300 0.038 0.000 0.955 853 R CA -0.615 55.585 56.100 0.165 0.000 0.851 853 R CB 1.307 31.666 30.300 0.098 0.000 1.161 853 R HN 0.136 nan 8.270 nan 0.000 0.446 854 W N 3.255 124.646 121.300 0.153 0.000 2.361 854 W HA 0.356 5.016 4.660 0.000 0.000 0.309 854 W C -0.584 175.965 176.519 0.050 0.000 1.122 854 W CA -0.329 57.064 57.345 0.080 0.000 1.208 854 W CB 0.883 30.305 29.460 -0.064 0.000 1.246 854 W HN 0.415 nan 8.180 nan 0.000 0.490 855 F N 3.705 123.915 119.950 0.435 0.000 2.411 855 F HA 0.561 5.088 4.527 -0.000 0.000 0.352 855 F C -0.041 176.000 175.800 0.403 0.000 1.123 855 F CA -0.942 57.300 58.000 0.404 0.000 1.044 855 F CB 0.921 40.136 39.000 0.358 0.000 1.135 855 F HN -0.182 nan 8.300 nan 0.000 0.461 856 V N 4.099 124.386 119.914 0.622 0.000 2.709 856 V HA 0.548 4.668 4.120 0.000 0.000 0.308 856 V C -1.156 175.414 176.094 0.793 0.000 1.062 856 V CA -1.032 61.564 62.300 0.493 0.000 0.901 856 V CB 1.832 33.810 31.823 0.259 0.000 1.003 856 V HN 0.596 nan 8.190 nan 0.000 0.425 857 Y N 1.349 122.066 120.300 0.695 0.000 2.571 857 Y HA 0.605 5.155 4.550 -0.000 0.000 0.341 857 Y C -0.730 175.489 175.900 0.531 0.000 1.076 857 Y CA -1.851 56.654 58.100 0.676 0.000 1.029 857 Y CB 1.352 40.127 38.460 0.526 0.000 1.308 857 Y HN 0.558 nan 8.280 nan 0.000 0.461 858 N N 2.045 121.200 118.700 0.758 0.000 2.442 858 N HA -0.002 4.739 4.740 0.000 0.000 0.265 858 N C -0.099 175.673 175.510 0.437 0.000 1.138 858 N CA -0.178 53.123 53.050 0.418 0.000 0.956 858 N CB 0.453 39.106 38.487 0.276 0.000 1.067 858 N HN 0.892 nan 8.380 nan 0.000 0.474 859 Y N 2.217 122.772 120.300 0.426 0.000 2.490 859 Y HA 0.377 4.927 4.550 0.000 0.000 0.281 859 Y C 0.106 176.124 175.900 0.197 0.000 1.174 859 Y CA -0.593 57.734 58.100 0.380 0.000 1.295 859 Y CB -0.019 38.687 38.460 0.410 0.000 1.062 859 Y HN 0.084 nan 8.280 nan 0.000 0.522 860 K N 1.167 121.584 120.400 0.028 0.000 2.326 860 K HA 0.138 4.458 4.320 0.000 0.000 0.275 860 K C 0.786 177.467 176.600 0.136 0.000 1.018 860 K CA 0.077 56.401 56.287 0.062 0.000 0.962 860 K CB 2.269 34.743 32.500 -0.044 0.000 0.953 860 K HN 0.198 nan 8.250 nan 0.000 0.475 861 V N 1.670 121.709 119.914 0.208 0.000 2.403 861 V HA -0.035 4.085 4.120 0.000 0.000 0.239 861 V C 1.212 177.556 176.094 0.417 0.000 1.041 861 V CA 1.135 63.611 62.300 0.294 0.000 1.051 861 V CB -0.185 31.738 31.823 0.167 0.000 0.704 861 V HN 0.840 nan 8.190 nan 0.000 0.472 862 N N 0.211 119.081 118.700 0.284 0.000 2.466 862 N HA 0.161 4.901 4.740 0.000 0.000 0.272 862 N C -0.964 174.816 175.510 0.450 0.000 1.455 862 N CA -0.016 53.222 53.050 0.313 0.000 0.875 862 N CB 0.547 39.041 38.487 0.012 0.000 1.372 862 N HN 0.365 nan 8.380 nan 0.000 0.492 863 E N 0.300 120.757 120.200 0.429 0.000 2.246 863 E HA 0.210 4.560 4.350 0.000 0.000 0.266 863 E C -0.992 175.573 176.600 -0.059 0.000 0.880 863 E CA -0.696 55.809 56.400 0.176 0.000 0.762 863 E CB 1.168 30.909 29.700 0.069 0.000 1.180 863 E HN 0.027 nan 8.360 nan 0.000 0.416 864 N N 2.590 120.978 118.700 -0.521 0.000 3.124 864 N HA 0.149 4.889 4.740 0.000 0.000 0.284 864 N C -1.530 173.760 175.510 -0.368 0.000 1.209 864 N CA -0.057 52.477 53.050 -0.860 0.000 1.149 864 N CB 0.129 37.796 38.487 -1.367 0.000 1.434 864 N HN 0.205 nan 8.380 nan 0.000 0.529 865 V N 2.621 122.406 119.914 -0.215 0.000 2.487 865 V HA 0.323 4.443 4.120 0.000 0.000 0.298 865 V C 0.369 176.403 176.094 -0.100 0.000 1.028 865 V CA -1.016 61.204 62.300 -0.134 0.000 0.860 865 V CB 1.745 33.505 31.823 -0.105 0.000 0.991 865 V HN 0.276 nan 8.190 nan 0.000 0.427 866 K N 3.550 123.910 120.400 -0.067 0.000 2.295 866 K HA 0.482 4.802 4.320 0.000 0.000 0.270 866 K C -0.422 176.160 176.600 -0.029 0.000 1.011 866 K CA -0.295 55.979 56.287 -0.021 0.000 0.953 866 K CB 0.748 33.247 32.500 -0.000 0.000 0.956 866 K HN 0.647 nan 8.250 nan 0.000 0.477 867 Q N 0.474 120.274 119.800 -0.000 0.000 2.413 867 Q HA 0.375 4.715 4.340 0.000 0.000 0.276 867 Q C -0.952 175.031 176.000 -0.029 0.000 1.099 867 Q CA -0.923 54.864 55.803 -0.027 0.000 0.814 867 Q CB 2.518 31.220 28.738 -0.060 0.000 1.379 867 Q HN 0.733 nan 8.270 nan 0.000 0.436 868 T N -2.190 112.332 114.554 -0.054 0.000 2.909 868 T HA 0.865 5.215 4.350 0.000 0.000 0.299 868 T C -0.332 174.305 174.700 -0.104 0.000 1.073 868 T CA -0.780 61.264 62.100 -0.093 0.000 0.999 868 T CB 1.912 70.741 68.868 -0.065 0.000 1.098 868 T HN 0.701 nan 8.240 nan 0.000 0.477 869 G N 0.763 109.458 108.800 -0.175 0.000 2.660 869 G HA2 0.625 4.585 3.960 0.000 0.000 0.294 869 G HA3 0.625 4.585 3.960 0.000 0.000 0.294 869 G C -1.792 172.972 174.900 -0.227 0.000 1.369 869 G CA -1.032 43.967 45.100 -0.168 0.000 0.912 869 G HN 0.841 nan 8.290 nan 0.000 0.479 870 K N 1.227 121.505 120.400 -0.203 0.000 2.394 870 K HA 0.564 4.884 4.320 0.000 0.000 0.260 870 K C -0.972 175.407 176.600 -0.368 0.000 0.967 870 K CA -0.698 55.443 56.287 -0.243 0.000 0.855 870 K CB 0.891 33.298 32.500 -0.155 0.000 1.101 870 K HN 0.188 nan 8.250 nan 0.000 0.433 871 L N 3.283 124.184 121.223 -0.536 0.000 2.342 871 L HA 0.548 4.888 4.340 0.000 0.000 0.271 871 L C -0.409 176.141 176.870 -0.533 0.000 1.008 871 L CA -0.753 53.535 54.840 -0.921 0.000 0.818 871 L CB 1.438 42.562 42.059 -1.560 0.000 1.296 871 L HN 0.648 nan 8.230 nan 0.000 0.427 872 K N 2.145 122.333 120.400 -0.354 0.000 2.397 872 K HA 0.570 4.890 4.320 0.000 0.000 0.253 872 K C -1.430 175.187 176.600 0.027 0.000 0.932 872 K CA -0.281 55.978 56.287 -0.046 0.000 0.795 872 K CB 1.948 34.474 32.500 0.043 0.000 1.159 872 K HN 0.252 nan 8.250 nan 0.000 0.424 873 F N 3.605 123.705 119.950 0.250 0.000 2.310 873 F HA 0.315 4.842 4.527 0.000 0.000 0.365 873 F C 0.652 176.543 175.800 0.151 0.000 1.080 873 F CA -0.693 57.443 58.000 0.225 0.000 1.187 873 F CB 0.193 39.323 39.000 0.216 0.000 1.465 873 F HN 0.611 nan 8.300 nan 0.000 0.496 874 N N 0.028 118.882 118.700 0.256 0.000 1.308 874 N HA -0.313 4.427 4.740 0.000 0.000 0.165 874 N C 1.087 176.678 175.510 0.134 0.000 0.874 874 N CA 0.956 54.111 53.050 0.174 0.000 1.035 874 N CB -1.044 37.538 38.487 0.158 0.000 1.338 874 N HN 0.526 nan 8.380 nan 0.000 0.503 875 S N -0.221 115.547 115.700 0.113 0.000 4.157 875 S HA -0.280 4.190 4.470 0.000 0.000 0.538 875 S C 0.260 174.946 174.600 0.142 0.000 1.820 875 S CA 1.852 60.126 58.200 0.122 0.000 4.198 875 S CB -1.088 62.187 63.200 0.125 0.000 0.638 875 S HN 0.782 nan 8.310 nan 0.000 0.457 876 L N 3.412 124.760 121.223 0.209 0.000 2.455 876 L HA 0.481 4.821 4.340 0.000 0.000 0.272 876 L C 0.144 177.154 176.870 0.233 0.000 1.174 876 L CA 0.785 55.757 54.840 0.219 0.000 0.869 876 L CB 0.449 42.675 42.059 0.279 0.000 1.130 876 L HN 0.509 nan 8.230 nan 0.000 0.474 877 E N 6.067 126.341 120.200 0.122 0.000 2.176 877 E HA 0.408 4.758 4.350 0.000 0.000 0.267 877 E C -1.338 175.275 176.600 0.021 0.000 0.893 877 E CA -0.653 55.780 56.400 0.055 0.000 0.761 877 E CB 1.342 31.049 29.700 0.012 0.000 1.133 877 E HN 0.762 nan 8.360 nan 0.000 0.409 878 M N 5.171 124.755 119.600 -0.027 0.000 2.190 878 M HA 0.412 4.892 4.480 0.000 0.000 0.312 878 M C -1.587 174.592 176.300 -0.201 0.000 0.990 878 M CA -0.535 54.712 55.300 -0.087 0.000 0.927 878 M CB 1.190 33.767 32.600 -0.038 0.000 1.571 878 M HN 0.420 nan 8.290 nan 0.000 0.427 879 N N 3.705 122.308 118.700 -0.163 0.000 2.473 879 N HA 0.597 5.337 4.740 0.000 0.000 0.291 879 N C -1.038 174.348 175.510 -0.206 0.000 1.083 879 N CA -0.374 52.565 53.050 -0.185 0.000 0.951 879 N CB 2.453 40.871 38.487 -0.114 0.000 1.164 879 N HN 0.559 nan 8.380 nan 0.000 0.480 880 V N -1.257 118.501 119.914 -0.261 0.000 2.962 880 V HA 0.584 4.704 4.120 0.000 0.000 0.313 880 V C -0.605 175.390 176.094 -0.166 0.000 1.099 880 V CA -0.825 61.336 62.300 -0.232 0.000 0.971 880 V CB 2.277 33.821 31.823 -0.464 0.000 1.028 880 V HN 0.730 nan 8.190 nan 0.000 0.430 881 E N 2.869 123.077 120.200 0.014 0.000 2.216 881 E HA 0.531 4.881 4.350 0.000 0.000 0.260 881 E C -2.172 174.642 176.600 0.357 0.000 0.880 881 E CA -0.597 55.854 56.400 0.084 0.000 0.765 881 E CB 1.544 31.287 29.700 0.071 0.000 1.174 881 E HN 0.643 nan 8.360 nan 0.000 0.417 882 F N 2.121 122.105 119.950 0.056 0.000 2.495 882 F HA 0.370 4.897 4.527 -0.000 0.000 0.327 882 F C 0.809 176.635 175.800 0.043 0.000 1.103 882 F CA -1.234 56.814 58.000 0.080 0.000 0.949 882 F CB 1.569 40.645 39.000 0.127 0.000 1.142 882 F HN 0.432 nan 8.300 nan 0.000 0.457 883 E N 3.328 123.646 120.200 0.196 0.000 2.391 883 E HA 0.199 4.549 4.350 0.000 0.000 0.255 883 E C -2.261 174.392 176.600 0.089 0.000 1.187 883 E CA -1.529 54.930 56.400 0.099 0.000 0.941 883 E CB 0.235 29.980 29.700 0.076 0.000 1.010 883 E HN 0.180 nan 8.360 nan 0.000 0.458 884 P HA -0.078 nan 4.420 nan 0.000 0.267 884 P C -1.169 176.031 177.300 -0.166 0.000 1.201 884 P CA 0.589 63.579 63.100 -0.183 0.000 0.775 884 P CB 0.099 31.612 31.700 -0.312 0.000 0.854 885 H N -2.095 117.080 119.070 0.174 0.000 2.819 885 H HA -0.101 4.455 4.556 0.000 0.000 0.323 885 H C -0.732 174.655 175.328 0.098 0.000 1.243 885 H CA 0.494 56.616 56.048 0.123 0.000 1.163 885 H CB -2.706 27.105 29.762 0.082 0.000 1.493 885 H HN 0.262 nan 8.280 nan 0.000 0.434 886 T N 1.051 115.705 114.554 0.166 0.000 3.109 886 T HA 0.457 4.807 4.350 0.000 0.000 0.311 886 T C -0.657 174.123 174.700 0.134 0.000 1.011 886 T CA -0.944 61.140 62.100 -0.025 0.000 1.026 886 T CB 1.036 69.749 68.868 -0.258 0.000 1.047 886 T HN 0.407 nan 8.240 nan 0.000 0.448 887 Y N 0.347 120.657 120.300 0.016 0.000 2.524 887 Y HA 0.939 5.489 4.550 -0.000 0.000 0.344 887 Y C -0.055 175.896 175.900 0.084 0.000 1.012 887 Y CA -1.340 56.907 58.100 0.244 0.000 1.068 887 Y CB 1.593 40.255 38.460 0.336 0.000 1.249 887 Y HN 0.784 nan 8.280 nan 0.000 0.468 888 G N 2.110 111.169 108.800 0.431 0.000 2.612 888 G HA2 0.663 4.623 3.960 0.000 0.000 0.298 888 G HA3 0.663 4.623 3.960 0.000 0.000 0.298 888 G C -1.969 172.838 174.900 -0.155 0.000 1.336 888 G CA -1.161 43.921 45.100 -0.030 0.000 0.953 888 G HN 0.757 nan 8.290 nan 0.000 0.482 889 I N 0.659 120.860 120.570 -0.616 0.000 2.418 889 I HA 0.390 4.560 4.170 0.000 0.000 0.287 889 I C -1.259 174.436 176.117 -0.703 0.000 1.008 889 I CA -0.546 60.366 61.300 -0.647 0.000 1.104 889 I CB 1.830 39.374 38.000 -0.760 0.000 1.264 889 I HN 0.234 nan 8.210 nan 0.000 0.438 890 F N 4.409 124.319 119.950 -0.066 0.000 2.403 890 F HA 0.398 4.926 4.527 0.000 0.000 0.355 890 F C 0.321 176.220 175.800 0.164 0.000 1.119 890 F CA -0.606 57.454 58.000 0.099 0.000 1.007 890 F CB 1.346 40.537 39.000 0.318 0.000 1.194 890 F HN 0.428 nan 8.300 nan 0.000 0.443 891 E N 3.149 123.423 120.200 0.124 0.000 2.145 891 E HA 0.390 4.740 4.350 0.000 0.000 0.270 891 E C -0.459 176.090 176.600 -0.085 0.000 0.906 891 E CA -1.182 55.264 56.400 0.077 0.000 0.761 891 E CB 0.927 30.646 29.700 0.033 0.000 1.116 891 E HN 0.465 nan 8.360 nan 0.000 0.408 892 R N 5.050 125.442 120.500 -0.181 0.000 2.370 892 R HA 0.222 4.562 4.340 0.000 0.000 0.309 892 R C -0.340 175.885 176.300 -0.126 0.000 1.059 892 R CA 0.137 56.046 56.100 -0.319 0.000 0.981 892 R CB -0.088 30.030 30.300 -0.303 0.000 0.972 892 R HN 0.576 nan 8.270 nan 0.000 0.437 893 I N 0.766 121.242 120.570 -0.155 0.000 3.133 893 I HA 0.452 4.622 4.170 0.000 0.000 0.311 893 I C 1.048 177.067 176.117 -0.163 0.000 1.072 893 I CA -0.707 60.520 61.300 -0.123 0.000 1.015 893 I CB 2.100 40.033 38.000 -0.110 0.000 1.233 893 I HN 0.682 nan 8.210 nan 0.000 0.473 894 S N 1.551 117.164 115.700 -0.145 0.000 2.370 894 S HA -0.223 4.247 4.470 0.000 0.000 0.226 894 S C 1.132 175.599 174.600 -0.221 0.000 1.033 894 S CA 1.682 59.793 58.200 -0.148 0.000 1.011 894 S CB -0.907 62.221 63.200 -0.119 0.000 0.852 894 S HN 0.918 nan 8.310 nan 0.000 0.457 895 N N 1.579 120.093 118.700 -0.310 0.000 2.251 895 N HA 0.461 5.201 4.740 0.000 0.000 0.217 895 N C 0.635 175.801 175.510 -0.573 0.000 1.124 895 N CA 0.344 53.151 53.050 -0.406 0.000 0.843 895 N CB 0.470 38.670 38.487 -0.478 0.000 1.024 895 N HN 0.621 nan 8.380 nan 0.000 0.501 896 G N -0.352 108.055 108.800 -0.656 0.000 2.458 896 G HA2 0.276 4.236 3.960 0.000 0.000 0.066 896 G HA3 0.276 4.236 3.960 0.000 0.000 0.066 896 G C -2.195 172.387 174.900 -0.531 0.000 0.986 896 G CA -0.411 44.016 45.100 -1.122 0.000 1.131 896 G HN 0.277 nan 8.290 nan 0.000 0.453 897 L N 0.348 121.452 121.223 -0.198 0.000 2.505 897 L HA 0.810 5.150 4.340 0.000 0.000 0.266 897 L C -0.847 176.019 176.870 -0.007 0.000 0.954 897 L CA -0.689 54.129 54.840 -0.037 0.000 0.852 897 L CB 2.055 44.220 42.059 0.177 0.000 1.282 897 L HN 0.722 nan 8.230 nan 0.000 0.403 898 K N 3.641 124.008 120.400 -0.055 0.000 2.201 898 K HA 0.760 5.080 4.320 0.000 0.000 0.278 898 K C -1.691 174.790 176.600 -0.198 0.000 1.027 898 K CA -0.329 55.898 56.287 -0.100 0.000 0.909 898 K CB 1.483 33.948 32.500 -0.058 0.000 1.062 898 K HN 0.365 nan 8.250 nan 0.000 0.465 899 V N 5.279 124.940 119.914 -0.421 0.000 2.531 899 V HA 0.422 4.542 4.120 0.000 0.000 0.301 899 V C -0.790 174.937 176.094 -0.611 0.000 1.034 899 V CA -0.952 60.973 62.300 -0.625 0.000 0.865 899 V CB 1.746 32.999 31.823 -0.950 0.000 0.995 899 V HN 0.833 nan 8.190 nan 0.000 0.424 900 N N 4.100 122.465 118.700 -0.558 0.000 2.407 900 N HA 0.619 5.359 4.740 0.000 0.000 0.277 900 N C -1.317 173.907 175.510 -0.477 0.000 0.995 900 N CA -0.440 52.347 53.050 -0.437 0.000 0.903 900 N CB 2.905 41.176 38.487 -0.360 0.000 1.218 900 N HN 0.486 nan 8.380 nan 0.000 0.487 901 L N 2.630 123.624 121.223 -0.383 0.000 2.354 901 L HA 0.566 4.906 4.340 0.000 0.000 0.269 901 L C -0.925 175.690 176.870 -0.424 0.000 1.005 901 L CA -0.492 54.115 54.840 -0.387 0.000 0.819 901 L CB 1.760 43.667 42.059 -0.252 0.000 1.311 901 L HN 0.426 nan 8.230 nan 0.000 0.423 902 N N 2.567 120.894 118.700 -0.623 0.000 2.533 902 N HA 0.335 5.075 4.740 0.000 0.000 0.289 902 N C -1.339 173.903 175.510 -0.447 0.000 1.103 902 N CA -0.251 52.443 53.050 -0.594 0.000 0.877 902 N CB 1.191 39.136 38.487 -0.904 0.000 1.419 902 N HN 0.762 nan 8.380 nan 0.000 0.517 903 N N 3.300 121.899 118.700 -0.169 0.000 2.365 903 N HA 0.064 4.804 4.740 0.000 0.000 0.257 903 N C -0.615 174.950 175.510 0.092 0.000 1.287 903 N CA -0.418 52.604 53.050 -0.045 0.000 0.882 903 N CB -0.557 37.889 38.487 -0.068 0.000 1.250 903 N HN 0.224 nan 8.380 nan 0.000 0.507 904 F N 2.477 122.407 119.950 -0.032 0.000 2.571 904 F HA 0.273 4.800 4.527 0.000 0.000 0.384 904 F C 0.506 176.341 175.800 0.059 0.000 1.058 904 F CA -0.124 57.893 58.000 0.029 0.000 1.200 904 F CB 0.411 39.427 39.000 0.026 0.000 1.077 904 F HN 0.169 nan 8.300 nan 0.000 0.558 905 R N 4.733 124.961 120.500 -0.453 0.000 2.772 905 R HA 0.194 4.534 4.340 0.000 0.000 0.288 905 R C -0.782 175.285 176.300 -0.388 0.000 1.365 905 R CA -0.336 55.545 56.100 -0.365 0.000 1.023 905 R CB 0.691 30.911 30.300 -0.133 0.000 1.261 905 R HN 0.795 nan 8.270 nan 0.000 0.422 906 T N 0.303 114.587 114.554 -0.449 0.000 2.788 906 T HA 0.164 4.514 4.350 0.000 0.000 0.287 906 T C 0.363 174.987 174.700 -0.126 0.000 1.007 906 T CA -0.630 61.330 62.100 -0.234 0.000 1.005 906 T CB 0.940 69.739 68.868 -0.115 0.000 1.012 906 T HN 0.425 nan 8.240 nan 0.000 0.530 907 N N 0.772 119.437 118.700 -0.058 0.000 2.408 907 N HA 0.200 4.940 4.740 0.000 0.000 0.257 907 N C 0.416 175.908 175.510 -0.030 0.000 1.064 907 N CA -0.569 52.456 53.050 -0.041 0.000 0.952 907 N CB 0.737 39.222 38.487 -0.002 0.000 1.093 907 N HN 0.468 nan 8.380 nan 0.000 0.490 908 K N 2.175 122.523 120.400 -0.086 0.000 2.374 908 K HA 0.072 4.392 4.320 0.000 0.000 0.196 908 K C 0.083 176.658 176.600 -0.043 0.000 1.023 908 K CA -0.030 56.184 56.287 -0.122 0.000 1.103 908 K CB 0.488 32.836 32.500 -0.253 0.000 0.848 908 K HN 0.531 nan 8.250 nan 0.000 0.528 909 D N 1.115 121.520 120.400 0.009 0.000 2.149 909 D HA -0.150 4.490 4.640 0.000 0.000 0.198 909 D C 1.829 178.161 176.300 0.053 0.000 0.990 909 D CA 1.514 55.555 54.000 0.069 0.000 0.839 909 D CB -0.032 40.790 40.800 0.036 0.000 0.948 909 D HN 0.206 nan 8.370 nan 0.000 0.460 910 S N 0.366 116.066 115.700 -0.001 0.000 2.402 910 S HA -0.160 4.310 4.470 0.000 0.000 0.233 910 S C 2.166 176.674 174.600 -0.152 0.000 1.030 910 S CA 0.652 58.833 58.200 -0.032 0.000 1.003 910 S CB -0.755 62.449 63.200 0.006 0.000 0.813 910 S HN 0.287 nan 8.310 nan 0.000 0.477 911 L N -1.371 119.637 121.223 -0.358 0.000 2.265 911 L HA 0.018 4.358 4.340 0.000 0.000 0.215 911 L C 1.689 178.126 176.870 -0.721 0.000 1.117 911 L CA 1.078 55.463 54.840 -0.758 0.000 0.782 911 L CB -0.387 40.936 42.059 -1.227 0.000 0.914 911 L HN 0.454 nan 8.230 nan 0.000 0.441 912 W N -1.566 119.668 121.300 -0.110 0.000 2.991 912 W HA 0.232 4.892 4.660 -0.000 0.000 0.391 912 W C 1.103 177.657 176.519 0.057 0.000 1.054 912 W CA -0.588 56.772 57.345 0.024 0.000 1.856 912 W CB 0.118 29.638 29.460 0.100 0.000 1.132 912 W HN -0.205 nan 8.180 nan 0.000 0.601 913 S N 2.244 118.020 115.700 0.127 0.000 2.559 913 S HA -0.112 4.358 4.470 0.000 0.000 0.282 913 S C 0.862 175.518 174.600 0.093 0.000 1.336 913 S CA 0.425 58.677 58.200 0.087 0.000 1.037 913 S CB 0.092 63.301 63.200 0.015 0.000 0.853 913 S HN 0.445 nan 8.310 nan 0.000 0.523 914 N N -1.169 117.582 118.700 0.084 0.000 2.850 914 N HA -0.184 4.556 4.740 0.000 0.000 0.249 914 N C -0.523 175.037 175.510 0.083 0.000 1.060 914 N CA 1.151 54.239 53.050 0.064 0.000 0.825 914 N CB -1.520 36.986 38.487 0.031 0.000 1.132 914 N HN 0.739 nan 8.380 nan 0.000 0.564 915 A N -0.088 122.820 122.820 0.147 0.000 2.410 915 A HA 0.618 4.938 4.320 0.000 0.000 0.289 915 A C 0.719 178.427 177.584 0.208 0.000 1.200 915 A CA -0.414 51.709 52.037 0.142 0.000 0.751 915 A CB 1.153 20.253 19.000 0.168 0.000 1.161 915 A HN -0.038 nan 8.150 nan 0.000 0.459 916 Q N 0.740 120.616 119.800 0.126 0.000 2.398 916 Q HA 0.128 4.468 4.340 0.000 0.000 0.204 916 Q C -0.126 175.986 176.000 0.188 0.000 0.932 916 Q CA 1.609 57.505 55.803 0.154 0.000 0.916 916 Q CB 0.318 29.108 28.738 0.087 0.000 1.024 916 Q HN 0.962 nan 8.270 nan 0.000 0.504 917 D N -3.772 116.665 120.400 0.062 0.000 2.626 917 D HA 0.465 5.105 4.640 0.000 0.000 0.278 917 D C 0.119 176.110 176.300 -0.515 0.000 1.211 917 D CA -0.207 53.780 54.000 -0.021 0.000 0.903 917 D CB 0.164 40.956 40.800 -0.013 0.000 1.408 917 D HN -0.147 nan 8.370 nan 0.000 0.454 918 A N 0.185 122.647 122.820 -0.597 0.000 1.940 918 A HA -0.254 4.066 4.320 0.000 0.000 0.219 918 A C 1.820 179.060 177.584 -0.574 0.000 1.176 918 A CA 1.862 53.315 52.037 -0.974 0.000 0.631 918 A CB -1.075 17.600 19.000 -0.541 0.000 0.814 918 A HN 0.711 nan 8.150 nan 0.000 0.446 919 N N -0.542 117.965 118.700 -0.322 0.000 2.120 919 N HA -0.209 4.531 4.740 0.000 0.000 0.188 919 N C 1.910 177.303 175.510 -0.195 0.000 1.024 919 N CA 1.730 54.656 53.050 -0.207 0.000 0.852 919 N CB -0.173 38.239 38.487 -0.125 0.000 1.003 919 N HN 0.689 nan 8.380 nan 0.000 0.424 920 Q N -0.017 119.661 119.800 -0.203 0.000 2.123 920 Q HA -0.002 4.338 4.340 0.000 0.000 0.199 920 Q C 2.167 178.082 176.000 -0.143 0.000 0.966 920 Q CA 1.279 57.000 55.803 -0.136 0.000 0.845 920 Q CB -0.075 28.612 28.738 -0.085 0.000 0.907 920 Q HN 0.442 nan 8.270 nan 0.000 0.439 921 A N 1.442 124.085 122.820 -0.295 0.000 1.902 921 A HA -0.218 4.102 4.320 0.000 0.000 0.217 921 A C 1.964 179.512 177.584 -0.060 0.000 1.181 921 A CA 1.497 53.425 52.037 -0.182 0.000 0.623 921 A CB -0.394 18.201 19.000 -0.675 0.000 0.818 921 A HN 0.171 nan 8.150 nan 0.000 0.443 922 K N -0.220 120.074 120.400 -0.177 0.000 2.160 922 K HA -0.145 4.175 4.320 0.000 0.000 0.206 922 K C 1.347 177.929 176.600 -0.030 0.000 1.047 922 K CA 1.652 57.889 56.287 -0.084 0.000 0.930 922 K CB -0.090 32.334 32.500 -0.125 0.000 0.720 922 K HN 0.432 nan 8.250 nan 0.000 0.450 923 K N 0.353 120.726 120.400 -0.045 0.000 2.374 923 K HA 0.141 4.461 4.320 0.000 0.000 0.196 923 K C 0.057 176.648 176.600 -0.016 0.000 1.023 923 K CA -0.220 56.050 56.287 -0.027 0.000 1.103 923 K CB 0.274 32.753 32.500 -0.036 0.000 0.848 923 K HN 0.090 nan 8.250 nan 0.000 0.528 924 L N 3.401 124.621 121.223 -0.006 0.000 2.499 924 L HA 0.018 4.358 4.340 0.000 0.000 0.281 924 L C -1.796 175.056 176.870 -0.031 0.000 1.234 924 L CA -1.450 53.380 54.840 -0.016 0.000 0.839 924 L CB -0.217 41.832 42.059 -0.017 0.000 1.104 924 L HN -0.031 nan 8.230 nan 0.000 0.500 925 P HA -0.034 nan 4.420 nan 0.000 0.266 925 P C -0.976 176.287 177.300 -0.063 0.000 1.195 925 P CA -0.311 62.766 63.100 -0.040 0.000 0.768 925 P CB 0.407 32.084 31.700 -0.038 0.000 0.838 926 Q N 1.696 121.469 119.800 -0.045 0.000 2.304 926 Q HA -0.048 4.292 4.340 0.000 0.000 0.301 926 Q C 1.103 177.045 176.000 -0.097 0.000 1.063 926 Q CA 0.055 55.822 55.803 -0.059 0.000 0.947 926 Q CB 0.426 29.153 28.738 -0.018 0.000 1.201 926 Q HN 0.430 nan 8.270 nan 0.000 0.389 927 L N 2.419 123.542 121.223 -0.167 0.000 2.093 927 L HA -0.074 4.266 4.340 0.000 0.000 0.208 927 L C 0.171 176.975 176.870 -0.110 0.000 1.085 927 L CA 1.683 56.402 54.840 -0.202 0.000 0.755 927 L CB -0.106 41.726 42.059 -0.379 0.000 0.904 927 L HN 0.889 nan 8.230 nan 0.000 0.435 928 T N -1.643 112.867 114.554 -0.074 0.000 0.541 928 T HA -0.217 4.133 4.350 0.000 0.000 0.774 928 T C 0.775 175.493 174.700 0.029 0.000 0.992 928 T CA 0.685 62.783 62.100 -0.003 0.000 4.077 928 T CB -0.431 68.446 68.868 0.015 0.000 2.303 928 T HN 0.543 nan 8.240 nan 0.000 0.398 929 K N 1.623 122.064 120.400 0.068 0.000 2.009 929 K HA -0.088 4.232 4.320 0.000 0.000 0.210 929 K C 2.139 178.808 176.600 0.115 0.000 1.049 929 K CA 2.017 58.359 56.287 0.091 0.000 0.929 929 K CB -0.145 32.314 32.500 -0.069 0.000 0.714 929 K HN 0.556 nan 8.250 nan 0.000 0.440 930 K N -0.514 119.964 120.400 0.129 0.000 2.097 930 K HA -0.092 4.228 4.320 0.000 0.000 0.206 930 K C 2.159 178.849 176.600 0.151 0.000 1.049 930 K CA 1.293 57.702 56.287 0.204 0.000 0.933 930 K CB -0.236 32.399 32.500 0.224 0.000 0.717 930 K HN 0.373 nan 8.250 nan 0.000 0.442 931 G N 1.029 109.885 108.800 0.093 0.000 2.422 931 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 931 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 931 G C 1.592 176.530 174.900 0.064 0.000 1.146 931 G CA 0.890 46.028 45.100 0.064 0.000 0.769 931 G HN 0.349 nan 8.290 nan 0.000 0.547 932 A N 0.649 123.480 122.820 0.019 0.000 1.930 932 A HA 0.127 4.447 4.320 0.000 0.000 0.217 932 A C 2.370 180.037 177.584 0.139 0.000 1.175 932 A CA 1.077 53.081 52.037 -0.055 0.000 0.627 932 A CB -0.302 18.547 19.000 -0.252 0.000 0.815 932 A HN 0.355 nan 8.150 nan 0.000 0.443 933 I N -0.631 120.063 120.570 0.207 0.000 2.226 933 I HA -0.253 3.917 4.170 0.000 0.000 0.245 933 I C 2.498 178.727 176.117 0.187 0.000 1.100 933 I CA 1.827 63.271 61.300 0.239 0.000 1.374 933 I CB -0.134 38.034 38.000 0.281 0.000 1.057 933 I HN 0.217 nan 8.210 nan 0.000 0.413 934 K N 0.359 120.854 120.400 0.158 0.000 2.057 934 K HA -0.250 4.070 4.320 0.000 0.000 0.207 934 K C 1.896 178.548 176.600 0.086 0.000 1.049 934 K CA 1.479 57.828 56.287 0.103 0.000 0.931 934 K CB -0.581 31.975 32.500 0.093 0.000 0.714 934 K HN 0.370 nan 8.250 nan 0.000 0.440 935 W N 0.762 122.047 121.300 -0.025 0.000 2.338 935 W HA -0.163 4.497 4.660 0.000 0.000 0.304 935 W C 1.494 178.009 176.519 -0.007 0.000 1.212 935 W CA 1.937 59.279 57.345 -0.005 0.000 1.264 935 W CB -0.189 29.221 29.460 -0.082 0.000 1.142 935 W HN 0.054 nan 8.180 nan 0.000 0.512 936 I N 0.582 121.285 120.570 0.223 0.000 2.127 936 I HA -0.341 3.829 4.170 0.000 0.000 0.241 936 I C 2.339 178.447 176.117 -0.015 0.000 1.075 936 I CA 2.040 63.426 61.300 0.142 0.000 1.334 936 I CB -0.738 37.428 38.000 0.278 0.000 1.040 936 I HN 0.029 nan 8.210 nan 0.000 0.405 937 E N 0.477 120.673 120.200 -0.008 0.000 2.070 937 E HA -0.274 4.076 4.350 0.000 0.000 0.197 937 E C 2.102 178.584 176.600 -0.197 0.000 1.004 937 E CA 1.635 58.000 56.400 -0.060 0.000 0.805 937 E CB -0.119 29.568 29.700 -0.022 0.000 0.744 937 E HN 0.567 nan 8.360 nan 0.000 0.451 938 E N -0.798 119.188 120.200 -0.358 0.000 2.140 938 E HA -0.043 4.307 4.350 0.000 0.000 0.191 938 E C 1.461 177.561 176.600 -0.834 0.000 0.973 938 E CA 0.648 56.677 56.400 -0.619 0.000 0.829 938 E CB 0.290 29.500 29.700 -0.817 0.000 0.781 938 E HN 0.338 nan 8.360 nan 0.000 0.466 939 H N -2.479 116.223 119.070 -0.613 0.000 3.058 939 H HA 0.115 4.671 4.556 0.000 0.000 0.266 939 H C 0.390 175.211 175.328 -0.846 0.000 1.135 939 H CA 0.112 55.668 56.048 -0.820 0.000 1.174 939 H CB 0.632 29.644 29.762 -1.249 0.000 1.581 939 H HN 0.139 nan 8.280 nan 0.000 0.553 940 Y N 0.664 120.511 120.300 -0.755 0.000 2.678 940 Y HA 0.131 4.681 4.550 0.000 0.000 0.274 940 Y C 2.016 177.780 175.900 -0.226 0.000 1.114 940 Y CA 0.026 57.845 58.100 -0.469 0.000 1.274 940 Y CB 0.070 38.341 38.460 -0.315 0.000 1.438 940 Y HN -0.140 nan 8.280 nan 0.000 0.493 941 I N 1.776 122.249 120.570 -0.162 0.000 2.226 941 I HA -0.190 3.980 4.170 0.000 0.000 0.245 941 I C 0.672 176.690 176.117 -0.165 0.000 1.100 941 I CA 1.583 62.798 61.300 -0.142 0.000 1.374 941 I CB -1.267 36.707 38.000 -0.043 0.000 1.057 941 I HN 0.240 nan 8.210 nan 0.000 0.413 942 K N -0.121 120.170 120.400 -0.183 0.000 2.400 942 K HA 0.323 4.643 4.320 0.000 0.000 0.246 942 K C -0.562 175.924 176.600 -0.189 0.000 0.995 942 K CA -0.538 55.657 56.287 -0.154 0.000 0.840 942 K CB 2.067 34.500 32.500 -0.112 0.000 1.293 942 K HN -0.191 nan 8.250 nan 0.000 0.445 943 D N 0.157 120.483 120.400 -0.124 0.000 2.837 943 D HA -0.128 4.512 4.640 0.000 0.000 0.230 943 D C -1.003 175.197 176.300 -0.166 0.000 1.152 943 D CA 1.316 55.258 54.000 -0.098 0.000 0.736 943 D CB -0.991 39.771 40.800 -0.062 0.000 1.084 943 D HN 0.668 nan 8.370 nan 0.000 0.429 944 T N 1.209 115.587 114.554 -0.293 0.000 2.934 944 T HA 0.026 4.376 4.350 0.000 0.000 0.306 944 T C 0.596 175.027 174.700 -0.448 0.000 1.042 944 T CA -0.094 61.683 62.100 -0.539 0.000 1.145 944 T CB 0.759 68.973 68.868 -1.090 0.000 0.982 944 T HN -0.014 nan 8.240 nan 0.000 0.544 945 Q N 3.000 122.619 119.800 -0.301 0.000 2.566 945 Q HA 0.264 4.604 4.340 0.000 0.000 0.221 945 Q C -0.451 175.465 176.000 -0.140 0.000 1.195 945 Q CA -0.133 55.590 55.803 -0.133 0.000 0.967 945 Q CB -0.190 28.530 28.738 -0.030 0.000 1.337 945 Q HN 0.536 nan 8.270 nan 0.000 0.553 946 F N 0.263 120.224 119.950 0.018 0.000 2.506 946 F HA 0.244 4.771 4.527 0.000 0.000 0.351 946 F C 1.677 177.469 175.800 -0.014 0.000 1.136 946 F CA 0.222 58.226 58.000 0.007 0.000 1.298 946 F CB 0.488 39.513 39.000 0.041 0.000 1.145 946 F HN 0.392 nan 8.300 nan 0.000 0.593 947 G N 1.433 110.316 108.800 0.138 0.000 2.667 947 G HA2 0.180 4.140 3.960 0.000 0.000 0.250 947 G HA3 0.180 4.140 3.960 0.000 0.000 0.250 947 G C -0.386 174.570 174.900 0.094 0.000 1.212 947 G CA -0.760 44.379 45.100 0.065 0.000 0.874 947 G HN 0.470 nan 8.290 nan 0.000 0.561 948 E N 0.268 120.509 120.200 0.069 0.000 2.383 948 E HA 0.104 4.454 4.350 0.000 0.000 0.264 948 E C 0.411 177.048 176.600 0.062 0.000 1.050 948 E CA 0.052 56.489 56.400 0.063 0.000 0.896 948 E CB 0.937 30.669 29.700 0.053 0.000 0.982 948 E HN 0.332 nan 8.360 nan 0.000 0.424 949 K N 2.168 122.599 120.400 0.052 0.000 2.319 949 K HA 0.161 4.481 4.320 0.000 0.000 0.265 949 K C 0.576 177.207 176.600 0.051 0.000 1.000 949 K CA 0.089 56.408 56.287 0.053 0.000 0.943 949 K CB 0.617 33.141 32.500 0.040 0.000 0.950 949 K HN 0.490 nan 8.250 nan 0.000 0.485 950 R N -0.508 120.025 120.500 0.054 0.000 2.707 950 R HA 0.385 4.725 4.340 0.000 0.000 0.272 950 R C -1.325 175.005 176.300 0.050 0.000 1.011 950 R CA -0.932 55.199 56.100 0.052 0.000 0.893 950 R CB 0.667 31.003 30.300 0.060 0.000 1.233 950 R HN 0.207 nan 8.270 nan 0.000 0.464 951 V N 1.574 121.518 119.914 0.051 0.000 2.498 951 V HA 0.312 4.432 4.120 0.000 0.000 0.279 951 V C -0.055 176.086 176.094 0.079 0.000 1.048 951 V CA -0.005 62.330 62.300 0.059 0.000 0.967 951 V CB 1.522 33.376 31.823 0.052 0.000 0.988 951 V HN 0.800 nan 8.190 nan 0.000 0.473 952 T N 5.766 120.378 114.554 0.096 0.000 2.807 952 T HA 0.480 4.830 4.350 0.000 0.000 0.279 952 T C -0.403 174.401 174.700 0.172 0.000 0.993 952 T CA -0.730 61.465 62.100 0.158 0.000 0.970 952 T CB 1.168 70.115 68.868 0.132 0.000 0.950 952 T HN 0.575 nan 8.240 nan 0.000 0.441 953 K N 2.674 123.189 120.400 0.193 0.000 2.221 953 K HA 0.672 4.992 4.320 0.000 0.000 0.258 953 K C -0.827 175.867 176.600 0.157 0.000 0.944 953 K CA -0.617 55.756 56.287 0.144 0.000 0.823 953 K CB 1.825 34.378 32.500 0.088 0.000 1.113 953 K HN 0.476 nan 8.250 nan 0.000 0.431 954 I N 2.487 123.140 120.570 0.139 0.000 2.465 954 I HA 0.320 4.490 4.170 0.000 0.000 0.291 954 I C -0.915 175.232 176.117 0.050 0.000 1.014 954 I CA -1.164 60.194 61.300 0.098 0.000 1.093 954 I CB 2.024 40.140 38.000 0.193 0.000 1.267 954 I HN 0.175 nan 8.210 nan 0.000 0.431 955 V N 7.141 127.052 119.914 -0.006 0.000 2.444 955 V HA 0.452 4.572 4.120 0.000 0.000 0.294 955 V C -0.180 175.895 176.094 -0.031 0.000 1.022 955 V CA -0.515 61.779 62.300 -0.009 0.000 0.850 955 V CB 1.834 33.647 31.823 -0.016 0.000 0.992 955 V HN 0.474 nan 8.190 nan 0.000 0.426 956 L N 5.779 126.984 121.223 -0.031 0.000 2.309 956 L HA 0.693 5.033 4.340 0.000 0.000 0.282 956 L C 0.161 177.004 176.870 -0.044 0.000 1.036 956 L CA -0.602 54.196 54.840 -0.071 0.000 0.806 956 L CB 1.377 43.327 42.059 -0.182 0.000 1.220 956 L HN 0.497 nan 8.230 nan 0.000 0.429 957 R N 1.435 121.916 120.500 -0.031 0.000 2.832 957 R HA 0.521 4.861 4.340 0.000 0.000 0.271 957 R C 0.277 176.589 176.300 0.020 0.000 0.996 957 R CA -0.439 55.666 56.100 0.008 0.000 0.977 957 R CB 1.764 32.066 30.300 0.004 0.000 1.168 957 R HN 0.832 nan 8.270 nan 0.000 0.482 958 G N 1.387 110.228 108.800 0.068 0.000 2.256 958 G HA2 -0.237 3.723 3.960 0.000 0.000 0.272 958 G HA3 -0.237 3.723 3.960 0.000 0.000 0.272 958 G C -0.488 174.485 174.900 0.122 0.000 1.076 958 G CA -0.166 44.984 45.100 0.083 0.000 0.882 958 G HN 0.300 nan 8.290 nan 0.000 0.497 959 I N 1.009 121.685 120.570 0.177 0.000 2.404 959 I HA 0.403 4.573 4.170 0.000 0.000 0.293 959 I C 1.035 177.268 176.117 0.194 0.000 0.992 959 I CA -1.404 59.956 61.300 0.101 0.000 1.149 959 I CB 1.709 39.692 38.000 -0.028 0.000 1.315 959 I HN 0.235 nan 8.210 nan 0.000 0.446 960 D N 5.449 125.929 120.400 0.133 0.000 2.201 960 D HA -0.014 4.626 4.640 0.000 0.000 0.209 960 D C 0.297 176.650 176.300 0.088 0.000 0.961 960 D CA 0.734 54.805 54.000 0.119 0.000 0.861 960 D CB 0.164 41.040 40.800 0.126 0.000 0.997 960 D HN 0.533 nan 8.370 nan 0.000 0.486 961 K N -0.622 119.717 120.400 -0.101 0.000 2.495 961 K HA 0.435 4.755 4.320 0.000 0.000 0.268 961 K C -0.957 175.156 176.600 -0.810 0.000 1.008 961 K CA -1.160 54.909 56.287 -0.363 0.000 0.882 961 K CB 1.838 34.259 32.500 -0.132 0.000 1.443 961 K HN -0.050 nan 8.250 nan 0.000 0.447 962 L N 2.649 123.257 121.223 -1.026 0.000 2.615 962 L HA 0.180 4.520 4.340 0.000 0.000 0.271 962 L C -2.342 174.357 176.870 -0.286 0.000 1.183 962 L CA -0.653 53.727 54.840 -0.766 0.000 0.933 962 L CB -0.278 41.512 42.059 -0.448 0.000 1.199 962 L HN 0.525 nan 8.230 nan 0.000 0.487 963 P HA 0.276 nan 4.420 nan 0.000 0.272 963 P C -1.051 176.276 177.300 0.044 0.000 1.230 963 P CA -0.414 62.727 63.100 0.069 0.000 0.788 963 P CB 0.555 32.356 31.700 0.169 0.000 0.949 964 T N -1.581 113.039 114.554 0.108 0.000 2.912 964 T HA 0.693 5.043 4.350 0.000 0.000 0.288 964 T C 0.000 174.651 174.700 -0.081 0.000 1.030 964 T CA -0.848 61.246 62.100 -0.010 0.000 1.020 964 T CB 0.738 69.622 68.868 0.027 0.000 1.056 964 T HN 0.155 nan 8.240 nan 0.000 0.480 965 I N 1.989 122.389 120.570 -0.284 0.000 2.392 965 I HA 0.463 4.633 4.170 0.000 0.000 0.295 965 I C -0.329 175.446 176.117 -0.569 0.000 0.985 965 I CA -0.805 60.334 61.300 -0.269 0.000 1.221 965 I CB 1.155 38.988 38.000 -0.279 0.000 1.366 965 I HN 0.746 nan 8.210 nan 0.000 0.467 966 H N 2.211 121.195 119.070 -0.143 0.000 2.928 966 H HA 0.303 4.859 4.556 0.000 0.000 0.371 966 H C -0.173 175.137 175.328 -0.029 0.000 1.186 966 H CA -0.602 55.354 56.048 -0.154 0.000 1.134 966 H CB 1.892 31.423 29.762 -0.385 0.000 1.824 966 H HN 0.579 nan 8.280 nan 0.000 0.554 967 S N 0.818 116.583 115.700 0.109 0.000 3.631 967 S HA -0.198 4.272 4.470 0.000 0.000 0.366 967 S C -0.231 174.418 174.600 0.082 0.000 0.993 967 S CA 0.145 58.397 58.200 0.087 0.000 1.167 967 S CB -1.183 62.072 63.200 0.091 0.000 0.909 967 S HN 0.460 nan 8.310 nan 0.000 0.478 968 L N 2.350 123.605 121.223 0.054 0.000 2.313 968 L HA 0.634 4.974 4.340 0.000 0.000 0.282 968 L C 0.348 177.228 176.870 0.016 0.000 1.092 968 L CA 0.881 55.739 54.840 0.030 0.000 0.831 968 L CB 0.785 42.821 42.059 -0.037 0.000 1.159 968 L HN 0.477 nan 8.230 nan 0.000 0.442 969 S N 2.860 118.531 115.700 -0.048 0.000 2.625 969 S HA 1.037 5.507 4.470 0.000 0.000 0.271 969 S C -0.476 174.022 174.600 -0.170 0.000 1.161 969 S CA -0.166 58.017 58.200 -0.028 0.000 0.820 969 S CB 1.571 64.777 63.200 0.010 0.000 1.137 969 S HN 1.235 nan 8.310 nan 0.000 0.470 970 G N -0.086 108.693 108.800 -0.035 0.000 2.315 970 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 970 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 970 G C -0.921 174.034 174.900 0.092 0.000 1.300 970 G CA -0.349 44.717 45.100 -0.058 0.000 0.843 970 G HN 0.970 nan 8.290 nan 0.000 0.527 971 T N 1.041 115.613 114.554 0.029 0.000 2.891 971 T HA 0.105 4.455 4.350 0.000 0.000 0.296 971 T C 0.890 175.613 174.700 0.037 0.000 1.025 971 T CA 0.696 62.786 62.100 -0.017 0.000 1.149 971 T CB 0.133 68.942 68.868 -0.097 0.000 1.007 971 T HN 0.707 nan 8.240 nan 0.000 0.528 972 N N 3.181 121.856 118.700 -0.041 0.000 2.412 972 N HA -0.079 4.661 4.740 0.000 0.000 0.258 972 N C 0.400 175.808 175.510 -0.169 0.000 1.236 972 N CA 0.498 53.500 53.050 -0.081 0.000 0.882 972 N CB -0.355 38.082 38.487 -0.083 0.000 1.066 972 N HN 0.715 nan 8.380 nan 0.000 0.465 973 N N 0.412 118.984 118.700 -0.213 0.000 2.735 973 N HA -0.248 4.492 4.740 0.000 0.000 0.248 973 N C -0.541 174.817 175.510 -0.255 0.000 1.083 973 N CA 0.682 53.574 53.050 -0.263 0.000 0.703 973 N CB -1.084 37.257 38.487 -0.243 0.000 1.005 973 N HN 0.644 nan 8.380 nan 0.000 0.550 974 S N -1.364 114.221 115.700 -0.192 0.000 2.666 974 S HA 0.175 4.645 4.470 0.000 0.000 0.239 974 S C -0.165 174.485 174.600 0.084 0.000 1.031 974 S CA -0.482 57.697 58.200 -0.036 0.000 1.015 974 S CB 0.239 63.478 63.200 0.065 0.000 0.981 974 S HN 0.461 nan 8.310 nan 0.000 0.547 975 Y N -0.594 119.675 120.300 -0.051 0.000 2.544 975 Y HA 0.822 5.372 4.550 0.000 0.000 0.342 975 Y C -1.292 174.579 175.900 -0.048 0.000 1.062 975 Y CA -1.414 56.663 58.100 -0.038 0.000 1.023 975 Y CB 0.398 38.839 38.460 -0.032 0.000 1.308 975 Y HN -0.188 nan 8.280 nan 0.000 0.457 976 D N 1.416 121.843 120.400 0.044 0.000 2.354 976 D HA 0.126 4.766 4.640 0.000 0.000 0.247 976 D C -0.635 175.720 176.300 0.092 0.000 1.138 976 D CA -0.430 53.566 54.000 -0.006 0.000 0.958 976 D CB 1.013 41.810 40.800 -0.004 0.000 1.144 976 D HN 0.690 nan 8.370 nan 0.000 0.458 977 Q N 1.090 120.902 119.800 0.020 0.000 2.255 977 Q HA 0.167 4.507 4.340 0.000 0.000 0.280 977 Q C -2.385 173.599 176.000 -0.028 0.000 1.068 977 Q CA -0.758 55.052 55.803 0.013 0.000 0.911 977 Q CB 0.404 29.125 28.738 -0.029 0.000 1.157 977 Q HN 0.041 nan 8.270 nan 0.000 0.380 978 P HA -0.003 nan 4.420 nan 0.000 0.266 978 P C -1.233 176.013 177.300 -0.089 0.000 1.195 978 P CA 0.012 63.039 63.100 -0.122 0.000 0.768 978 P CB 0.952 32.477 31.700 -0.293 0.000 0.838 979 S N 2.293 117.964 115.700 -0.049 0.000 2.462 979 S HA 0.520 4.990 4.470 0.000 0.000 0.294 979 S C -0.665 173.925 174.600 -0.016 0.000 1.144 979 S CA -0.521 57.662 58.200 -0.028 0.000 1.088 979 S CB -0.218 62.976 63.200 -0.010 0.000 1.009 979 S HN 0.151 nan 8.310 nan 0.000 0.484 980 L N 4.828 126.044 121.223 -0.011 0.000 2.331 980 L HA 0.599 4.939 4.340 0.000 0.000 0.275 980 L C 0.215 177.110 176.870 0.042 0.000 1.022 980 L CA -0.355 54.494 54.840 0.015 0.000 0.812 980 L CB 1.515 43.577 42.059 0.006 0.000 1.257 980 L HN 0.600 nan 8.230 nan 0.000 0.435 981 N N 2.105 120.845 118.700 0.067 0.000 2.549 981 N HA 0.212 4.952 4.740 0.000 0.000 0.281 981 N C -1.849 173.746 175.510 0.141 0.000 1.084 981 N CA -0.377 52.721 53.050 0.080 0.000 0.862 981 N CB 1.064 39.576 38.487 0.041 0.000 1.333 981 N HN 0.323 nan 8.380 nan 0.000 0.523 982 F N 3.173 123.110 119.950 -0.022 0.000 2.385 982 F HA 0.368 4.896 4.527 0.000 0.000 0.360 982 F C -0.141 175.640 175.800 -0.033 0.000 1.122 982 F CA -1.234 56.748 58.000 -0.030 0.000 1.090 982 F CB 0.825 39.807 39.000 -0.030 0.000 1.150 982 F HN 0.286 nan 8.300 nan 0.000 0.472 983 D N 5.258 125.416 120.400 -0.403 0.000 2.485 983 D HA 0.080 4.720 4.640 0.000 0.000 0.221 983 D C 0.956 176.803 176.300 -0.755 0.000 1.112 983 D CA -0.056 53.683 54.000 -0.434 0.000 0.911 983 D CB 1.154 41.845 40.800 -0.181 0.000 1.019 983 D HN 0.779 nan 8.370 nan 0.000 0.516 984 Q N 4.474 123.639 119.800 -1.057 0.000 2.096 984 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 984 Q C 1.662 177.348 176.000 -0.524 0.000 0.982 984 Q CA 2.069 57.227 55.803 -1.076 0.000 0.850 984 Q CB 0.037 28.382 28.738 -0.655 0.000 0.901 984 Q HN 0.496 nan 8.270 nan 0.000 0.422 985 K N -0.836 119.374 120.400 -0.316 0.000 2.057 985 K HA -0.091 4.229 4.320 0.000 0.000 0.206 985 K C 1.122 177.732 176.600 0.018 0.000 1.050 985 K CA 1.705 57.915 56.287 -0.129 0.000 0.935 985 K CB -0.280 32.169 32.500 -0.085 0.000 0.715 985 K HN 0.232 nan 8.250 nan 0.000 0.439 986 N N 0.280 118.961 118.700 -0.031 0.000 2.322 986 N HA 0.039 4.779 4.740 0.000 0.000 0.194 986 N C -0.844 174.760 175.510 0.158 0.000 1.126 986 N CA -0.095 52.994 53.050 0.065 0.000 0.845 986 N CB 0.104 38.589 38.487 -0.003 0.000 0.976 986 N HN 0.253 nan 8.380 nan 0.000 0.475 987 H N -0.162 118.892 119.070 -0.027 0.000 2.770 987 H HA -0.163 4.393 4.556 0.000 0.000 0.309 987 H C -0.483 174.895 175.328 0.084 0.000 1.206 987 H CA 0.982 57.068 56.048 0.062 0.000 1.147 987 H CB -1.651 28.138 29.762 0.046 0.000 1.422 987 H HN 0.447 nan 8.280 nan 0.000 0.420 988 M N -1.978 117.706 119.600 0.141 0.000 2.484 988 M HA 0.697 5.177 4.480 0.000 0.000 0.289 988 M C -1.307 175.109 176.300 0.193 0.000 1.206 988 M CA -1.090 54.282 55.300 0.120 0.000 0.892 988 M CB 3.235 35.866 32.600 0.052 0.000 1.712 988 M HN -0.108 nan 8.290 nan 0.000 0.462 989 V N 1.150 121.150 119.914 0.144 0.000 2.588 989 V HA 0.569 4.689 4.120 0.000 0.000 0.304 989 V C -0.405 175.731 176.094 0.070 0.000 1.042 989 V CA -0.442 61.947 62.300 0.150 0.000 0.877 989 V CB 2.016 33.893 31.823 0.090 0.000 0.996 989 V HN 0.993 nan 8.190 nan 0.000 0.425 990 T N 5.863 120.458 114.554 0.068 0.000 2.758 990 T HA 0.671 5.021 4.350 0.000 0.000 0.285 990 T C -0.272 174.460 174.700 0.053 0.000 0.981 990 T CA -0.047 62.082 62.100 0.049 0.000 0.965 990 T CB 0.729 69.619 68.868 0.037 0.000 0.927 990 T HN 0.400 nan 8.240 nan 0.000 0.448 991 I N 3.032 123.640 120.570 0.063 0.000 2.321 991 I HA 0.301 4.471 4.170 0.000 0.000 0.291 991 I C 0.436 176.594 176.117 0.069 0.000 0.998 991 I CA -0.390 60.948 61.300 0.063 0.000 1.227 991 I CB 1.486 39.547 38.000 0.100 0.000 1.368 991 I HN 0.482 nan 8.210 nan 0.000 0.466 992 T N 7.241 121.821 114.554 0.042 0.000 2.758 992 T HA 0.610 4.960 4.350 0.000 0.000 0.285 992 T C -0.119 174.602 174.700 0.036 0.000 0.981 992 T CA -0.284 61.844 62.100 0.047 0.000 0.965 992 T CB 0.608 69.496 68.868 0.034 0.000 0.927 992 T HN 0.239 nan 8.240 nan 0.000 0.448 993 I N 3.652 124.260 120.570 0.063 0.000 2.377 993 I HA 0.386 4.556 4.170 0.000 0.000 0.293 993 I C 0.389 176.542 176.117 0.060 0.000 0.987 993 I CA -0.620 60.714 61.300 0.056 0.000 1.185 993 I CB 1.408 39.462 38.000 0.090 0.000 1.341 993 I HN 0.517 nan 8.210 nan 0.000 0.455 994 N N 5.129 123.864 118.700 0.059 0.000 2.524 994 N HA 0.505 5.245 4.740 0.000 0.000 0.261 994 N C -1.317 174.242 175.510 0.081 0.000 0.998 994 N CA -0.095 52.989 53.050 0.058 0.000 0.915 994 N CB 1.093 39.604 38.487 0.039 0.000 1.187 994 N HN 0.782 nan 8.380 nan 0.000 0.507 995 S N 2.270 118.019 115.700 0.082 0.000 2.587 995 S HA 0.403 4.873 4.470 0.000 0.000 0.269 995 S C -1.253 173.404 174.600 0.095 0.000 1.154 995 S CA -1.001 57.266 58.200 0.111 0.000 0.824 995 S CB 1.820 65.096 63.200 0.125 0.000 1.118 995 S HN 0.636 nan 8.310 nan 0.000 0.462 996 N N -0.293 118.483 118.700 0.127 0.000 2.701 996 N HA 0.574 5.314 4.740 0.000 0.000 0.258 996 N C -0.432 175.252 175.510 0.290 0.000 1.262 996 N CA 0.237 53.382 53.050 0.158 0.000 0.780 996 N CB 0.832 39.397 38.487 0.130 0.000 1.380 996 N HN 1.276 nan 8.380 nan 0.000 0.548 997 G N 1.235 110.202 108.800 0.278 0.000 2.344 997 G HA2 0.032 3.992 3.960 0.000 0.000 0.282 997 G HA3 0.032 3.992 3.960 0.000 0.000 0.282 997 G C -1.823 173.099 174.900 0.038 0.000 1.281 997 G CA -0.975 44.278 45.100 0.255 0.000 0.877 997 G HN 0.538 nan 8.290 nan 0.000 0.494 998 N N -0.778 117.868 118.700 -0.089 0.000 2.476 998 N HA 0.713 5.453 4.740 0.000 0.000 0.275 998 N C -1.275 174.149 175.510 -0.143 0.000 1.190 998 N CA -0.255 52.709 53.050 -0.143 0.000 0.977 998 N CB 2.767 41.155 38.487 -0.166 0.000 1.200 998 N HN 0.785 nan 8.380 nan 0.000 0.515 999 L N -0.276 120.839 121.223 -0.180 0.000 2.592 999 L HA 0.339 4.679 4.340 0.000 0.000 0.258 999 L C -1.754 175.013 176.870 -0.172 0.000 0.926 999 L CA -0.261 54.458 54.840 -0.202 0.000 0.885 999 L CB 2.035 43.986 42.059 -0.180 0.000 1.380 999 L HN 0.956 nan 8.230 nan 0.000 0.415 1000 E N 3.108 123.234 120.200 -0.124 0.000 2.390 1000 E HA 0.836 5.186 4.350 0.000 0.000 0.277 1000 E C -1.475 175.152 176.600 0.045 0.000 0.939 1000 E CA -0.755 55.562 56.400 -0.138 0.000 0.769 1000 E CB 2.519 32.139 29.700 -0.133 0.000 1.251 1000 E HN 0.459 nan 8.360 nan 0.000 0.450 1001 F N -1.833 118.060 119.950 -0.095 0.000 2.842 1001 F HA 0.547 5.074 4.527 0.000 0.000 0.319 1001 F C -1.723 174.068 175.800 -0.015 0.000 1.159 1001 F CA -1.071 56.892 58.000 -0.062 0.000 0.902 1001 F CB 1.201 40.151 39.000 -0.083 0.000 1.311 1001 F HN 0.426 nan 8.300 nan 0.000 0.453 1002 E N 1.458 121.792 120.200 0.222 0.000 2.238 1002 E HA 0.649 4.999 4.350 0.000 0.000 0.267 1002 E C -1.617 175.143 176.600 0.267 0.000 0.887 1002 E CA -0.979 55.518 56.400 0.162 0.000 0.769 1002 E CB 2.872 32.676 29.700 0.174 0.000 1.187 1002 E HN 0.591 nan 8.360 nan 0.000 0.416 1003 L N 3.165 124.564 121.223 0.292 0.000 2.296 1003 L HA 0.392 4.732 4.340 0.000 0.000 0.286 1003 L C -0.417 176.638 176.870 0.309 0.000 1.023 1003 L CA -0.459 54.585 54.840 0.340 0.000 0.812 1003 L CB 0.934 43.285 42.059 0.486 0.000 1.223 1003 L HN 0.465 nan 8.230 nan 0.000 0.421 1004 H N 4.462 123.632 119.070 0.167 0.000 2.459 1004 H HA 0.636 5.192 4.556 0.000 0.000 0.332 1004 H C -0.815 174.558 175.328 0.074 0.000 1.094 1004 H CA -0.634 55.392 56.048 -0.035 0.000 1.224 1004 H CB 1.399 31.153 29.762 -0.014 0.000 1.449 1004 H HN 0.523 nan 8.280 nan 0.000 0.484 1005 F N 0.000 120.023 119.950 0.122 0.000 2.286 1005 F HA 0.000 4.527 4.527 0.000 0.000 0.279 1005 F CA 0.000 58.028 58.000 0.047 0.000 1.383 1005 F CB 0.000 39.017 39.000 0.028 0.000 1.145 1005 F HN 0.000 nan 8.300 nan 0.000 0.574