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 2xxr_1_A DATA FIRST_RESID 432 DATA SEQUENCE SLIVTTILEE PYVLFKKSDK PLYGNDRFEG YCIDLLRELS TILGFTYEIR DATA SEQUENCE LVEDGKYGAQ DDVNGQWNGM VRELIDHKAD LAVAPLAITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKXXXXXXX XXXGXXXXXX XXXXTXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPIDSA DDLAKQTKIE DATA SEQUENCE YGAVEDGATM TFFKKSKIST YDKMWAFMSS RRQSVLVKSN EEGIQRVLTS DATA SEQUENCE DYAFLMESTT IEFVTQRNCN LTQIGGLIDS KGYGVGTPMG SPYRDKITIA DATA SEQUENCE ILQLQEEGKL HMMKEKWW 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 432 S HA 0.000 nan 4.470 nan 0.000 0.327 432 S C 0.000 174.619 174.600 0.032 0.000 1.055 432 S CA 0.000 58.244 58.200 0.074 0.000 1.107 432 S CB 0.000 63.230 63.200 0.050 0.000 0.593 433 L N 2.212 123.450 121.223 0.026 0.000 2.344 433 L HA 0.606 4.946 4.340 -0.000 0.000 0.272 433 L C -0.617 176.231 176.870 -0.037 0.000 1.035 433 L CA -1.035 53.740 54.840 -0.109 0.000 0.807 433 L CB 0.622 42.453 42.059 -0.380 0.000 1.237 433 L HN 0.485 nan 8.230 nan 0.000 0.442 434 I N 2.742 123.259 120.570 -0.089 0.000 2.331 434 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 434 I C -0.087 175.959 176.117 -0.118 0.000 0.998 434 I CA -0.375 60.889 61.300 -0.061 0.000 1.267 434 I CB 1.566 39.531 38.000 -0.059 0.000 1.386 434 I HN 0.170 nan 8.210 nan 0.000 0.476 435 V N 5.605 125.461 119.914 -0.097 0.000 2.378 435 V HA 0.292 4.412 4.120 -0.000 0.000 0.288 435 V C 0.425 176.417 176.094 -0.170 0.000 1.016 435 V CA -0.549 61.651 62.300 -0.166 0.000 0.840 435 V CB 1.782 33.485 31.823 -0.199 0.000 0.994 435 V HN 0.821 nan 8.190 nan 0.000 0.431 436 T N 3.669 118.116 114.554 -0.178 0.000 2.909 436 T HA 0.626 4.976 4.350 -0.000 0.000 0.286 436 T C -0.147 174.422 174.700 -0.218 0.000 1.002 436 T CA 0.222 62.215 62.100 -0.180 0.000 1.074 436 T CB 1.361 70.139 68.868 -0.150 0.000 0.984 436 T HN 0.930 nan 8.240 nan 0.000 0.495 437 T N 2.924 117.327 114.554 -0.253 0.000 2.665 437 T HA 0.664 5.014 4.350 -0.000 0.000 0.303 437 T C -1.891 172.626 174.700 -0.305 0.000 1.334 437 T CA -0.635 61.292 62.100 -0.287 0.000 1.011 437 T CB 0.997 69.658 68.868 -0.344 0.000 1.573 437 T HN 0.683 nan 8.240 nan 0.000 0.492 438 I N 1.281 121.658 120.570 -0.322 0.000 2.827 438 I HA 0.520 4.690 4.170 -0.000 0.000 0.298 438 I C -1.286 174.679 176.117 -0.254 0.000 1.235 438 I CA -1.218 59.891 61.300 -0.319 0.000 1.021 438 I CB 1.749 39.446 38.000 -0.504 0.000 1.259 438 I HN 0.610 nan 8.210 nan 0.000 0.427 439 L N 5.480 126.585 121.223 -0.197 0.000 2.410 439 L HA 0.336 4.676 4.340 -0.000 0.000 0.273 439 L C -0.604 176.229 176.870 -0.062 0.000 1.144 439 L CA 0.452 55.200 54.840 -0.152 0.000 0.863 439 L CB 0.387 42.367 42.059 -0.131 0.000 1.140 439 L HN 0.508 nan 8.230 nan 0.000 0.463 440 E N 2.595 122.778 120.200 -0.029 0.000 2.683 440 E HA 0.154 4.504 4.350 -0.000 0.000 0.339 440 E C -1.322 175.300 176.600 0.037 0.000 0.921 440 E CA -0.378 56.066 56.400 0.074 0.000 0.786 440 E CB 1.018 30.810 29.700 0.153 0.000 1.363 440 E HN 0.478 nan 8.360 nan 0.000 0.401 441 E N 5.004 125.154 120.200 -0.083 0.000 2.360 441 E HA 0.170 4.520 4.350 -0.000 0.000 0.269 441 E C -1.763 174.322 176.600 -0.858 0.000 1.022 441 E CA -1.547 54.615 56.400 -0.398 0.000 0.887 441 E CB 0.942 30.477 29.700 -0.275 0.000 0.990 441 E HN 0.300 nan 8.360 nan 0.000 0.426 442 P HA 0.071 nan 4.420 nan 0.000 0.262 442 P C -0.259 176.524 177.300 -0.862 0.000 1.651 442 P CA 0.137 62.564 63.100 -1.121 0.000 1.119 442 P CB 0.079 30.966 31.700 -1.354 0.000 1.552 443 Y N -0.285 119.746 120.300 -0.450 0.000 2.206 443 Y HA 0.075 4.625 4.550 0.000 0.000 0.292 443 Y C 1.326 177.023 175.900 -0.338 0.000 1.123 443 Y CA 0.734 58.672 58.100 -0.270 0.000 1.142 443 Y CB -0.080 38.300 38.460 -0.133 0.000 1.006 443 Y HN -0.260 nan 8.280 nan 0.000 0.518 444 V N 1.849 121.682 119.914 -0.135 0.000 2.668 444 V HA 0.455 4.575 4.120 -0.000 0.000 0.304 444 V C -0.876 175.113 176.094 -0.174 0.000 1.071 444 V CA -0.996 61.190 62.300 -0.191 0.000 0.894 444 V CB 1.933 33.636 31.823 -0.201 0.000 1.008 444 V HN 0.150 nan 8.190 nan 0.000 0.425 445 L N 0.415 121.552 121.223 -0.145 0.000 2.479 445 L HA 0.795 5.135 4.340 -0.000 0.000 0.255 445 L C -1.222 175.618 176.870 -0.049 0.000 1.026 445 L CA -0.858 53.919 54.840 -0.104 0.000 0.842 445 L CB 1.806 43.842 42.059 -0.039 0.000 1.444 445 L HN 0.325 nan 8.230 nan 0.000 0.409 446 F N 1.341 121.327 119.950 0.061 0.000 2.467 446 F HA 0.343 4.870 4.527 -0.001 0.000 0.362 446 F C 0.944 176.733 175.800 -0.018 0.000 1.090 446 F CA -0.011 57.973 58.000 -0.027 0.000 1.202 446 F CB 0.734 39.697 39.000 -0.061 0.000 1.113 446 F HN 0.493 nan 8.300 nan 0.000 0.541 447 K N 3.812 124.309 120.400 0.161 0.000 2.448 447 K HA 0.024 4.344 4.320 -0.000 0.000 0.278 447 K C 0.107 176.751 176.600 0.074 0.000 1.009 447 K CA -0.291 56.062 56.287 0.109 0.000 0.995 447 K CB 0.470 33.014 32.500 0.074 0.000 0.917 447 K HN 0.585 nan 8.250 nan 0.000 0.481 448 K N 2.148 122.590 120.400 0.070 0.000 2.249 448 K HA 0.112 4.432 4.320 -0.000 0.000 0.280 448 K C -1.156 175.450 176.600 0.011 0.000 1.033 448 K CA -0.185 56.123 56.287 0.036 0.000 0.946 448 K CB 0.714 33.240 32.500 0.044 0.000 1.005 448 K HN 0.759 nan 8.250 nan 0.000 0.469 449 S N 1.683 117.373 115.700 -0.017 0.000 2.578 449 S HA 0.150 4.620 4.470 -0.000 0.000 0.272 449 S C -0.287 174.290 174.600 -0.039 0.000 1.145 449 S CA -0.695 57.490 58.200 -0.026 0.000 0.835 449 S CB 1.047 64.225 63.200 -0.036 0.000 1.104 449 S HN 0.701 nan 8.310 nan 0.000 0.458 450 D N 0.956 121.338 120.400 -0.030 0.000 2.162 450 D HA 0.094 4.734 4.640 -0.000 0.000 0.205 450 D C 0.114 176.389 176.300 -0.042 0.000 0.964 450 D CA 0.816 54.797 54.000 -0.032 0.000 0.847 450 D CB -0.257 40.532 40.800 -0.018 0.000 0.988 450 D HN 0.578 nan 8.370 nan 0.000 0.480 451 K N 1.489 121.866 120.400 -0.039 0.000 2.297 451 K HA 0.298 4.618 4.320 -0.000 0.000 0.286 451 K C -2.467 174.074 176.600 -0.099 0.000 1.053 451 K CA -1.767 54.494 56.287 -0.043 0.000 0.940 451 K CB 0.924 33.415 32.500 -0.015 0.000 1.019 451 K HN 0.016 nan 8.250 nan 0.000 0.475 452 P HA -0.028 nan 4.420 nan 0.000 0.264 452 P C -0.730 176.280 177.300 -0.484 0.000 1.183 452 P CA 0.369 63.291 63.100 -0.296 0.000 0.763 452 P CB 0.466 32.004 31.700 -0.270 0.000 0.807 453 L N 3.512 124.399 121.223 -0.561 0.000 2.330 453 L HA 0.523 4.863 4.340 -0.000 0.000 0.271 453 L C -0.360 176.070 176.870 -0.733 0.000 1.013 453 L CA -0.840 53.701 54.840 -0.498 0.000 0.816 453 L CB 1.000 42.913 42.059 -0.244 0.000 1.287 453 L HN 0.354 nan 8.230 nan 0.000 0.435 454 Y N -0.298 119.975 120.300 -0.045 0.000 2.536 454 Y HA 0.650 5.200 4.550 0.000 0.000 0.347 454 Y C 0.880 176.777 175.900 -0.005 0.000 1.000 454 Y CA -0.054 58.029 58.100 -0.028 0.000 1.051 454 Y CB 1.721 40.172 38.460 -0.015 0.000 1.259 454 Y HN 0.795 nan 8.280 nan 0.000 0.468 455 G N 1.818 110.730 108.800 0.187 0.000 2.614 455 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.303 455 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.303 455 G C 0.862 175.881 174.900 0.199 0.000 1.270 455 G CA 0.770 45.977 45.100 0.177 0.000 0.988 455 G HN 0.696 nan 8.290 nan 0.000 0.551 456 N N 1.365 120.195 118.700 0.216 0.000 2.289 456 N HA -0.041 4.699 4.740 -0.000 0.000 0.184 456 N C 1.589 177.241 175.510 0.236 0.000 1.016 456 N CA 1.465 54.703 53.050 0.313 0.000 0.872 456 N CB -0.419 38.206 38.487 0.230 0.000 0.973 456 N HN 0.515 nan 8.380 nan 0.000 0.433 457 D N 0.681 121.151 120.400 0.116 0.000 2.311 457 D HA -0.093 4.547 4.640 -0.000 0.000 0.212 457 D C 1.695 177.980 176.300 -0.025 0.000 0.972 457 D CA 0.529 54.565 54.000 0.060 0.000 0.887 457 D CB -0.066 40.763 40.800 0.047 0.000 0.915 457 D HN 0.315 nan 8.370 nan 0.000 0.497 458 R N -0.777 119.618 120.500 -0.175 0.000 2.189 458 R HA 0.000 4.340 4.340 -0.000 0.000 0.223 458 R C 0.132 176.188 176.300 -0.406 0.000 1.092 458 R CA 0.466 56.326 56.100 -0.400 0.000 0.989 458 R CB 0.082 29.956 30.300 -0.709 0.000 0.876 458 R HN 0.111 nan 8.270 nan 0.000 0.457 459 F N 0.479 120.486 119.950 0.096 0.000 2.492 459 F HA 0.308 4.835 4.527 -0.000 0.000 0.327 459 F C 0.248 176.051 175.800 0.005 0.000 1.079 459 F CA -1.158 56.847 58.000 0.008 0.000 0.967 459 F CB 1.484 40.451 39.000 -0.054 0.000 1.169 459 F HN -0.051 nan 8.300 nan 0.000 0.472 460 E N 0.496 120.780 120.200 0.140 0.000 2.456 460 E HA 0.889 5.239 4.350 -0.000 0.000 0.276 460 E C -0.666 175.769 176.600 -0.275 0.000 0.981 460 E CA -1.443 54.983 56.400 0.043 0.000 0.814 460 E CB 2.503 32.326 29.700 0.205 0.000 1.382 460 E HN 0.925 nan 8.360 nan 0.000 0.459 461 G N -0.516 107.832 108.800 -0.753 0.000 2.351 461 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.353 461 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.353 461 G C -0.575 173.433 174.900 -1.486 0.000 1.358 461 G CA -0.318 43.816 45.100 -1.610 0.000 0.995 461 G HN 0.643 nan 8.290 nan 0.000 0.611 462 Y N -0.099 119.235 120.300 -1.610 0.000 2.114 462 Y HA -0.172 4.378 4.550 -0.000 0.000 0.282 462 Y C 2.954 178.678 175.900 -0.293 0.000 1.165 462 Y CA 3.180 60.865 58.100 -0.693 0.000 1.148 462 Y CB -0.415 37.995 38.460 -0.083 0.000 0.972 462 Y HN 0.565 nan 8.280 nan 0.000 0.504 463 C N -0.086 119.178 119.300 -0.060 0.000 2.446 463 C HA -0.085 4.375 4.460 -0.000 0.000 0.279 463 C C 2.655 177.492 174.990 -0.256 0.000 1.366 463 C CA 0.391 59.333 59.018 -0.126 0.000 1.763 463 C CB -1.285 26.438 27.740 -0.028 0.000 1.929 463 C HN 0.591 nan 8.230 nan 0.000 0.509 464 I N 1.263 121.680 120.570 -0.255 0.000 2.286 464 I HA -0.101 4.069 4.170 -0.000 0.000 0.245 464 I C 2.115 178.145 176.117 -0.146 0.000 1.104 464 I CA 1.645 62.835 61.300 -0.183 0.000 1.397 464 I CB -1.527 36.411 38.000 -0.104 0.000 1.072 464 I HN 0.283 nan 8.210 nan 0.000 0.417 465 D N 0.963 121.275 120.400 -0.146 0.000 2.123 465 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 465 D C 2.188 178.375 176.300 -0.189 0.000 0.992 465 D CA 0.972 54.924 54.000 -0.081 0.000 0.833 465 D CB -0.339 40.487 40.800 0.044 0.000 0.954 465 D HN 0.185 nan 8.370 nan 0.000 0.455 466 L N 0.567 121.583 121.223 -0.345 0.000 2.012 466 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 466 L C 2.113 178.828 176.870 -0.258 0.000 1.073 466 L CA 1.409 56.030 54.840 -0.366 0.000 0.748 466 L CB -0.798 40.928 42.059 -0.555 0.000 0.891 466 L HN 0.047 nan 8.230 nan 0.000 0.431 467 L N -0.198 120.863 121.223 -0.270 0.000 2.042 467 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 467 L C 2.667 179.390 176.870 -0.245 0.000 1.076 467 L CA 1.782 56.451 54.840 -0.285 0.000 0.749 467 L CB -0.680 41.131 42.059 -0.414 0.000 0.893 467 L HN 0.271 nan 8.230 nan 0.000 0.432 468 R N -0.527 119.885 120.500 -0.147 0.000 2.081 468 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 468 R C 2.132 178.385 176.300 -0.078 0.000 1.131 468 R CA 1.509 57.587 56.100 -0.037 0.000 0.960 468 R CB -0.412 29.904 30.300 0.027 0.000 0.856 468 R HN 0.477 nan 8.270 nan 0.000 0.436 469 E N 0.847 120.992 120.200 -0.092 0.000 2.072 469 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 469 E C 2.188 178.734 176.600 -0.090 0.000 0.985 469 E CA 0.935 57.288 56.400 -0.078 0.000 0.801 469 E CB -0.132 29.526 29.700 -0.070 0.000 0.750 469 E HN 0.363 nan 8.360 nan 0.000 0.452 470 L N 1.469 122.634 121.223 -0.098 0.000 2.046 470 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 470 L C 2.772 179.505 176.870 -0.229 0.000 1.077 470 L CA 1.516 56.330 54.840 -0.043 0.000 0.747 470 L CB -0.661 41.445 42.059 0.078 0.000 0.896 470 L HN 0.151 nan 8.230 nan 0.000 0.432 471 S N -1.433 113.952 115.700 -0.524 0.000 2.382 471 S HA -0.184 4.286 4.470 -0.000 0.000 0.228 471 S C 1.926 176.233 174.600 -0.487 0.000 1.027 471 S CA 1.681 59.242 58.200 -1.064 0.000 0.991 471 S CB -0.717 62.099 63.200 -0.640 0.000 0.823 471 S HN 0.362 nan 8.310 nan 0.000 0.469 472 T N 2.573 116.986 114.554 -0.235 0.000 2.737 472 T HA 0.150 4.500 4.350 -0.000 0.000 0.265 472 T C 1.744 176.393 174.700 -0.084 0.000 1.038 472 T CA 1.494 63.520 62.100 -0.123 0.000 1.144 472 T CB -0.432 68.395 68.868 -0.069 0.000 0.866 472 T HN 0.407 nan 8.240 nan 0.000 0.434 473 I N 0.481 121.011 120.570 -0.065 0.000 2.252 473 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 473 I C 1.949 178.079 176.117 0.022 0.000 1.102 473 I CA 1.259 62.554 61.300 -0.009 0.000 1.385 473 I CB -0.174 37.835 38.000 0.016 0.000 1.064 473 I HN 0.180 nan 8.210 nan 0.000 0.414 474 L N -0.096 121.150 121.223 0.039 0.000 2.529 474 L HA 0.262 4.602 4.340 -0.000 0.000 0.223 474 L C 1.272 178.239 176.870 0.162 0.000 1.113 474 L CA 0.412 55.353 54.840 0.168 0.000 0.861 474 L CB -0.167 42.144 42.059 0.420 0.000 1.012 474 L HN 0.441 nan 8.230 nan 0.000 0.461 475 G N 1.408 110.210 108.800 0.004 0.000 2.248 475 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.263 475 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.263 475 G C -0.098 174.872 174.900 0.117 0.000 1.082 475 G CA 0.247 45.358 45.100 0.019 0.000 0.863 475 G HN 0.332 nan 8.290 nan 0.000 0.495 476 F N -0.174 119.847 119.950 0.118 0.000 2.523 476 F HA 0.922 5.449 4.527 -0.000 0.000 0.329 476 F C 0.438 176.308 175.800 0.117 0.000 1.061 476 F CA -0.879 57.192 58.000 0.120 0.000 0.967 476 F CB 1.071 40.148 39.000 0.129 0.000 1.218 476 F HN 0.315 nan 8.300 nan 0.000 0.480 477 T N -0.525 114.214 114.554 0.309 0.000 2.937 477 T HA 0.792 5.142 4.350 -0.000 0.000 0.283 477 T C -1.242 173.648 174.700 0.317 0.000 1.012 477 T CA -0.594 61.583 62.100 0.128 0.000 0.997 477 T CB 1.754 70.606 68.868 -0.026 0.000 1.136 477 T HN 1.049 nan 8.240 nan 0.000 0.551 478 Y N -2.453 117.934 120.300 0.144 0.000 2.641 478 Y HA 0.721 5.271 4.550 -0.000 0.000 0.333 478 Y C -1.185 174.750 175.900 0.058 0.000 1.174 478 Y CA -1.325 56.841 58.100 0.109 0.000 1.057 478 Y CB 1.261 39.823 38.460 0.170 0.000 1.322 478 Y HN 0.894 nan 8.280 nan 0.000 0.457 479 E N 2.446 122.786 120.200 0.233 0.000 2.191 479 E HA 0.540 4.890 4.350 -0.000 0.000 0.263 479 E C -1.492 175.212 176.600 0.172 0.000 0.881 479 E CA -0.761 55.741 56.400 0.170 0.000 0.757 479 E CB 1.214 30.966 29.700 0.087 0.000 1.147 479 E HN 0.722 nan 8.360 nan 0.000 0.414 480 I N 4.584 125.267 120.570 0.189 0.000 2.416 480 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 480 I C 0.286 176.390 176.117 -0.023 0.000 1.051 480 I CA -0.052 61.247 61.300 -0.001 0.000 1.375 480 I CB 0.683 38.606 38.000 -0.128 0.000 1.407 480 I HN 0.368 nan 8.210 nan 0.000 0.516 481 R N 6.588 127.026 120.500 -0.104 0.000 2.502 481 R HA 0.514 4.854 4.340 -0.000 0.000 0.300 481 R C -1.125 175.094 176.300 -0.135 0.000 0.984 481 R CA -0.939 55.129 56.100 -0.054 0.000 0.882 481 R CB 1.932 32.221 30.300 -0.019 0.000 1.180 481 R HN 0.527 nan 8.270 nan 0.000 0.444 482 L N 2.631 123.794 121.223 -0.098 0.000 2.453 482 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 482 L C 0.779 177.601 176.870 -0.081 0.000 1.182 482 L CA -0.231 54.535 54.840 -0.124 0.000 0.858 482 L CB 0.850 42.894 42.059 -0.026 0.000 1.120 482 L HN 0.353 nan 8.230 nan 0.000 0.474 483 V N 4.022 123.865 119.914 -0.118 0.000 2.557 483 V HA -0.078 4.042 4.120 -0.000 0.000 0.301 483 V C 1.165 177.232 176.094 -0.045 0.000 1.026 483 V CA 0.047 62.294 62.300 -0.089 0.000 1.137 483 V CB 0.847 32.596 31.823 -0.124 0.000 0.917 483 V HN 0.859 nan 8.190 nan 0.000 0.484 484 E N 3.841 124.029 120.200 -0.019 0.000 2.085 484 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 484 E C 1.534 178.140 176.600 0.010 0.000 0.994 484 E CA 1.873 58.276 56.400 0.005 0.000 0.801 484 E CB -0.200 29.507 29.700 0.012 0.000 0.743 484 E HN 1.030 nan 8.360 nan 0.000 0.453 485 D N -0.999 119.405 120.400 0.006 0.000 2.340 485 D HA 0.065 4.704 4.640 -0.000 0.000 0.220 485 D C 1.129 177.437 176.300 0.013 0.000 1.039 485 D CA 0.665 54.676 54.000 0.018 0.000 0.866 485 D CB -0.164 40.654 40.800 0.030 0.000 0.913 485 D HN 0.203 nan 8.370 nan 0.000 0.523 486 G N 0.281 109.072 108.800 -0.015 0.000 2.179 486 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 486 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 486 G C 0.035 174.913 174.900 -0.038 0.000 1.010 486 G CA 0.531 45.612 45.100 -0.031 0.000 0.736 486 G HN 0.509 nan 8.290 nan 0.000 0.513 487 K N -1.653 118.727 120.400 -0.034 0.000 2.281 487 K HA 0.609 4.929 4.320 -0.000 0.000 0.242 487 K C 0.631 177.204 176.600 -0.046 0.000 0.971 487 K CA -1.092 55.209 56.287 0.024 0.000 0.834 487 K CB 1.250 33.808 32.500 0.096 0.000 1.181 487 K HN -0.002 nan 8.250 nan 0.000 0.435 488 Y N 0.613 120.949 120.300 0.061 0.000 2.114 488 Y HA 0.052 4.602 4.550 -0.000 0.000 0.284 488 Y C 1.169 177.131 175.900 0.103 0.000 1.119 488 Y CA 1.294 59.430 58.100 0.060 0.000 1.108 488 Y CB 0.415 38.914 38.460 0.064 0.000 0.995 488 Y HN 0.778 nan 8.280 nan 0.000 0.491 489 G N -0.910 108.089 108.800 0.331 0.000 2.196 489 G HA2 0.493 4.453 3.960 -0.000 0.000 0.215 489 G HA3 0.493 4.453 3.960 -0.000 0.000 0.215 489 G C -1.764 173.404 174.900 0.447 0.000 1.640 489 G CA -0.437 44.878 45.100 0.358 0.000 0.946 489 G HN 0.451 nan 8.290 nan 0.000 0.710 490 A N 1.834 124.861 122.820 0.345 0.000 2.594 490 A HA 0.928 5.248 4.320 -0.000 0.000 0.291 490 A C -0.482 176.886 177.584 -0.361 0.000 1.105 490 A CA -0.600 51.472 52.037 0.059 0.000 0.694 490 A CB 2.019 21.037 19.000 0.030 0.000 1.291 490 A HN 1.039 nan 8.150 nan 0.000 0.410 491 Q N 0.741 120.030 119.800 -0.852 0.000 2.256 491 Q HA 0.275 4.615 4.340 -0.000 0.000 0.257 491 Q C -0.980 174.749 176.000 -0.452 0.000 0.936 491 Q CA -0.605 54.575 55.803 -1.038 0.000 0.903 491 Q CB 1.160 29.034 28.738 -1.440 0.000 1.263 491 Q HN 0.771 nan 8.270 nan 0.000 0.440 492 D N 2.636 122.850 120.400 -0.309 0.000 2.417 492 D HA -0.062 4.578 4.640 -0.000 0.000 0.250 492 D C 0.000 176.215 176.300 -0.142 0.000 1.166 492 D CA 0.023 53.931 54.000 -0.155 0.000 0.881 492 D CB 0.977 41.721 40.800 -0.093 0.000 1.164 492 D HN 0.679 nan 8.370 nan 0.000 0.467 493 D N 2.564 122.910 120.400 -0.090 0.000 2.349 493 D HA -0.077 4.563 4.640 -0.000 0.000 0.224 493 D C 1.288 177.565 176.300 -0.037 0.000 1.029 493 D CA 0.141 54.101 54.000 -0.068 0.000 0.879 493 D CB 0.317 41.095 40.800 -0.036 0.000 0.906 493 D HN 0.196 nan 8.370 nan 0.000 0.528 494 V N 0.831 120.725 119.914 -0.033 0.000 2.690 494 V HA -0.005 4.115 4.120 -0.000 0.000 0.240 494 V C 1.700 177.781 176.094 -0.021 0.000 1.078 494 V CA 1.386 63.675 62.300 -0.018 0.000 1.102 494 V CB -0.210 31.608 31.823 -0.008 0.000 0.800 494 V HN 0.352 nan 8.190 nan 0.000 0.479 495 N N 0.070 118.752 118.700 -0.029 0.000 2.227 495 N HA 0.204 4.944 4.740 -0.000 0.000 0.196 495 N C 1.380 176.871 175.510 -0.031 0.000 1.142 495 N CA 0.925 53.962 53.050 -0.021 0.000 0.887 495 N CB 0.785 39.266 38.487 -0.009 0.000 1.022 495 N HN 0.413 nan 8.380 nan 0.000 0.500 496 G N -0.273 108.482 108.800 -0.075 0.000 2.159 496 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.256 496 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.256 496 G C -0.462 174.360 174.900 -0.130 0.000 0.977 496 G CA 0.104 45.134 45.100 -0.117 0.000 0.652 496 G HN 0.373 nan 8.290 nan 0.000 0.531 497 Q N -0.849 118.901 119.800 -0.083 0.000 2.340 497 Q HA 0.501 4.841 4.340 -0.000 0.000 0.249 497 Q C 0.199 176.151 176.000 -0.080 0.000 0.957 497 Q CA -0.127 55.675 55.803 -0.002 0.000 0.882 497 Q CB 0.703 29.462 28.738 0.034 0.000 1.235 497 Q HN 0.466 nan 8.270 nan 0.000 0.439 498 W N 1.696 123.008 121.300 0.020 0.000 2.415 498 W HA 0.281 4.941 4.660 -0.000 0.000 0.355 498 W C 0.652 177.186 176.519 0.024 0.000 1.161 498 W CA -0.211 57.148 57.345 0.024 0.000 1.315 498 W CB 0.749 30.221 29.460 0.019 0.000 1.261 498 W HN 0.671 nan 8.180 nan 0.000 0.636 499 N N -0.040 118.847 118.700 0.312 0.000 3.091 499 N HA 0.767 5.507 4.740 -0.000 0.000 0.329 499 N C 0.372 175.993 175.510 0.185 0.000 1.430 499 N CA -0.062 53.102 53.050 0.191 0.000 0.755 499 N CB 0.062 38.623 38.487 0.123 0.000 1.626 499 N HN 0.747 nan 8.380 nan 0.000 0.614 500 G N -0.359 108.506 108.800 0.108 0.000 2.575 500 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 500 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 500 G C 0.671 175.584 174.900 0.022 0.000 1.264 500 G CA 0.610 45.748 45.100 0.064 0.000 0.935 500 G HN 0.672 nan 8.290 nan 0.000 0.568 501 M N -0.484 119.104 119.600 -0.020 0.000 2.213 501 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 501 M C 2.779 179.036 176.300 -0.073 0.000 1.062 501 M CA 1.886 57.145 55.300 -0.067 0.000 1.105 501 M CB -0.481 32.059 32.600 -0.100 0.000 1.385 501 M HN 0.374 nan 8.290 nan 0.000 0.417 502 V N 0.111 120.003 119.914 -0.037 0.000 2.295 502 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 502 V C 2.409 178.414 176.094 -0.148 0.000 1.049 502 V CA 1.954 64.165 62.300 -0.150 0.000 1.024 502 V CB -0.763 30.947 31.823 -0.188 0.000 0.648 502 V HN 0.412 nan 8.190 nan 0.000 0.447 503 R N 0.572 121.071 120.500 -0.002 0.000 2.096 503 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 503 R C 2.157 178.449 176.300 -0.015 0.000 1.127 503 R CA 1.530 57.650 56.100 0.034 0.000 0.968 503 R CB -0.575 29.795 30.300 0.117 0.000 0.861 503 R HN 0.504 nan 8.270 nan 0.000 0.440 504 E N 0.325 120.504 120.200 -0.035 0.000 2.110 504 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 504 E C 2.045 178.597 176.600 -0.079 0.000 0.988 504 E CA 1.282 57.652 56.400 -0.050 0.000 0.804 504 E CB -0.223 29.437 29.700 -0.066 0.000 0.745 504 E HN 0.401 nan 8.360 nan 0.000 0.458 505 L N 0.253 121.397 121.223 -0.130 0.000 2.072 505 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 505 L C 2.577 179.371 176.870 -0.127 0.000 1.079 505 L CA 0.662 55.393 54.840 -0.182 0.000 0.752 505 L CB -0.372 41.534 42.059 -0.255 0.000 0.906 505 L HN 0.059 nan 8.230 nan 0.000 0.436 506 I N 0.200 120.703 120.570 -0.111 0.000 2.208 506 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 506 I C 1.539 177.706 176.117 0.083 0.000 1.097 506 I CA 1.345 62.619 61.300 -0.044 0.000 1.363 506 I CB -0.331 37.611 38.000 -0.096 0.000 1.051 506 I HN 0.274 nan 8.210 nan 0.000 0.413 507 D N -0.568 119.865 120.400 0.056 0.000 2.349 507 D HA -0.047 4.593 4.640 -0.000 0.000 0.224 507 D C 0.396 176.787 176.300 0.152 0.000 1.029 507 D CA 0.458 54.501 54.000 0.072 0.000 0.879 507 D CB -0.280 40.543 40.800 0.037 0.000 0.906 507 D HN 0.372 nan 8.370 nan 0.000 0.528 508 H N -0.701 118.332 119.070 -0.062 0.000 2.791 508 H HA -0.150 4.406 4.556 -0.000 0.000 0.302 508 H C 0.892 176.188 175.328 -0.053 0.000 1.198 508 H CA 0.356 56.367 56.048 -0.060 0.000 1.145 508 H CB -0.347 29.387 29.762 -0.047 0.000 1.385 508 H HN 0.111 nan 8.280 nan 0.000 0.409 509 K N -0.303 120.109 120.400 0.020 0.000 2.400 509 K HA 0.340 4.659 4.320 -0.000 0.000 0.194 509 K C 0.950 177.521 176.600 -0.049 0.000 1.033 509 K CA 0.863 57.146 56.287 -0.007 0.000 1.021 509 K CB 0.847 33.343 32.500 -0.007 0.000 0.808 509 K HN 0.374 nan 8.250 nan 0.000 0.505 510 A N 0.586 123.350 122.820 -0.094 0.000 2.475 510 A HA 0.391 4.711 4.320 -0.000 0.000 0.301 510 A C -0.085 177.382 177.584 -0.195 0.000 1.059 510 A CA -0.661 51.295 52.037 -0.133 0.000 0.710 510 A CB 1.258 20.173 19.000 -0.142 0.000 1.288 510 A HN -0.064 nan 8.150 nan 0.000 0.408 511 D N 0.217 120.485 120.400 -0.220 0.000 2.183 511 D HA 0.126 4.766 4.640 -0.000 0.000 0.205 511 D C 0.167 176.272 176.300 -0.324 0.000 0.962 511 D CA 1.361 55.188 54.000 -0.289 0.000 0.849 511 D CB 0.229 40.823 40.800 -0.343 0.000 0.978 511 D HN 0.453 nan 8.370 nan 0.000 0.488 512 L N -0.155 120.882 121.223 -0.310 0.000 2.393 512 L HA 0.598 4.938 4.340 -0.000 0.000 0.260 512 L C -0.894 175.839 176.870 -0.228 0.000 1.002 512 L CA -1.110 53.559 54.840 -0.287 0.000 0.818 512 L CB 2.446 44.300 42.059 -0.341 0.000 1.369 512 L HN -0.256 nan 8.230 nan 0.000 0.412 513 A N 2.015 124.719 122.820 -0.193 0.000 2.267 513 A HA 0.719 5.039 4.320 -0.000 0.000 0.315 513 A C -0.783 176.738 177.584 -0.105 0.000 1.297 513 A CA -0.445 51.498 52.037 -0.157 0.000 0.865 513 A CB 1.025 19.940 19.000 -0.143 0.000 1.165 513 A HN 0.371 nan 8.150 nan 0.000 0.513 514 V N 2.371 122.203 119.914 -0.138 0.000 2.293 514 V HA 0.748 4.867 4.120 -0.000 0.000 0.275 514 V C 0.334 176.360 176.094 -0.113 0.000 1.021 514 V CA 0.540 62.770 62.300 -0.117 0.000 0.815 514 V CB 0.276 31.979 31.823 -0.201 0.000 1.025 514 V HN 1.385 nan 8.190 nan 0.000 0.448 515 A N 6.574 129.387 122.820 -0.010 0.000 2.540 515 A HA 0.829 5.149 4.320 -0.000 0.000 0.291 515 A C -3.060 174.482 177.584 -0.070 0.000 1.083 515 A CA -1.008 50.987 52.037 -0.070 0.000 0.650 515 A CB 1.609 20.534 19.000 -0.126 0.000 1.292 515 A HN 0.417 nan 8.150 nan 0.000 0.435 516 P HA 0.304 nan 4.420 nan 0.000 0.230 516 P C -0.881 175.991 177.300 -0.714 0.000 1.791 516 P CA 0.206 62.562 63.100 -1.239 0.000 1.020 516 P CB -0.340 30.248 31.700 -1.854 0.000 1.977 517 L N 2.030 123.135 121.223 -0.196 0.000 2.262 517 L HA 0.576 4.916 4.340 -0.000 0.000 0.288 517 L C 0.048 177.053 176.870 0.224 0.000 1.035 517 L CA -0.845 54.087 54.840 0.153 0.000 0.820 517 L CB 0.878 43.096 42.059 0.264 0.000 1.204 517 L HN 0.148 nan 8.230 nan 0.000 0.424 518 A N 6.094 129.024 122.820 0.184 0.000 2.450 518 A HA 0.393 4.713 4.320 -0.000 0.000 0.255 518 A C 0.129 177.570 177.584 -0.238 0.000 1.096 518 A CA -0.275 51.789 52.037 0.046 0.000 0.778 518 A CB -0.307 18.688 19.000 -0.007 0.000 1.031 518 A HN 0.733 nan 8.150 nan 0.000 0.494 519 I N 3.170 123.409 120.570 -0.551 0.000 2.505 519 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 519 I C 0.892 176.720 176.117 -0.482 0.000 1.104 519 I CA 0.492 61.163 61.300 -1.048 0.000 1.387 519 I CB 0.340 37.833 38.000 -0.846 0.000 1.404 519 I HN 0.792 nan 8.210 nan 0.000 0.528 520 T N 1.863 116.225 114.554 -0.320 0.000 2.906 520 T HA 0.251 4.601 4.350 -0.000 0.000 0.295 520 T C 0.622 175.357 174.700 0.057 0.000 1.075 520 T CA -0.684 61.387 62.100 -0.049 0.000 1.005 520 T CB 1.338 70.240 68.868 0.056 0.000 1.136 520 T HN 0.492 nan 8.240 nan 0.000 0.498 521 Y N 2.410 122.711 120.300 0.001 0.000 2.081 521 Y HA -0.172 4.378 4.550 -0.000 0.000 0.280 521 Y C 2.321 178.275 175.900 0.091 0.000 1.163 521 Y CA 2.746 60.865 58.100 0.032 0.000 1.135 521 Y CB -0.764 37.709 38.460 0.021 0.000 0.970 521 Y HN 0.520 nan 8.280 nan 0.000 0.498 522 V N -1.009 118.979 119.914 0.124 0.000 2.515 522 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 522 V C 2.203 178.408 176.094 0.184 0.000 1.058 522 V CA 1.978 64.353 62.300 0.126 0.000 1.064 522 V CB -0.803 31.208 31.823 0.313 0.000 0.675 522 V HN 0.324 nan 8.190 nan 0.000 0.461 523 R N 0.310 120.920 120.500 0.183 0.000 2.090 523 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 523 R C 2.366 178.703 176.300 0.063 0.000 1.110 523 R CA 1.384 57.517 56.100 0.055 0.000 0.973 523 R CB -0.344 30.113 30.300 0.262 0.000 0.869 523 R HN 0.539 nan 8.270 nan 0.000 0.440 524 E N 1.284 121.571 120.200 0.146 0.000 2.265 524 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 524 E C 1.056 177.639 176.600 -0.028 0.000 0.996 524 E CA 1.290 57.766 56.400 0.128 0.000 0.832 524 E CB 0.134 29.887 29.700 0.090 0.000 0.756 524 E HN 0.149 nan 8.360 nan 0.000 0.491 525 K N -0.913 119.424 120.400 -0.104 0.000 2.432 525 K HA -0.010 4.310 4.320 -0.000 0.000 0.196 525 K C 1.544 178.089 176.600 -0.093 0.000 1.038 525 K CA 1.001 57.219 56.287 -0.114 0.000 0.986 525 K CB 0.508 32.912 32.500 -0.162 0.000 0.782 525 K HN 0.188 nan 8.250 nan 0.000 0.485 526 V N -2.265 117.555 119.914 -0.158 0.000 3.539 526 V HA 0.292 4.412 4.120 -0.000 0.000 0.262 526 V C 0.522 176.455 176.094 -0.268 0.000 1.381 526 V CA -0.474 61.691 62.300 -0.226 0.000 1.060 526 V CB -0.281 31.306 31.823 -0.394 0.000 0.842 526 V HN 0.139 nan 8.190 nan 0.000 0.445 527 I N -2.533 117.860 120.570 -0.294 0.000 3.206 527 I HA 0.784 4.954 4.170 -0.000 0.000 0.313 527 I C -1.317 174.640 176.117 -0.265 0.000 1.103 527 I CA -0.791 60.315 61.300 -0.324 0.000 0.985 527 I CB 2.058 39.766 38.000 -0.488 0.000 1.240 527 I HN -0.194 nan 8.210 nan 0.000 0.464 528 D N 1.231 121.458 120.400 -0.289 0.000 2.228 528 D HA 0.587 5.227 4.640 -0.000 0.000 0.247 528 D C -1.397 174.718 176.300 -0.307 0.000 0.995 528 D CA 0.180 54.078 54.000 -0.170 0.000 0.903 528 D CB 2.004 42.751 40.800 -0.088 0.000 1.205 528 D HN 0.340 nan 8.370 nan 0.000 0.459 529 F N 0.174 120.105 119.950 -0.031 0.000 2.551 529 F HA 0.223 4.750 4.527 -0.000 0.000 0.316 529 F C 0.932 176.742 175.800 0.016 0.000 1.089 529 F CA -0.908 57.088 58.000 -0.007 0.000 0.915 529 F CB 1.599 40.594 39.000 -0.009 0.000 1.186 529 F HN 0.138 nan 8.300 nan 0.000 0.456 530 S N 1.949 117.794 115.700 0.242 0.000 2.580 530 S HA 0.254 4.724 4.470 -0.000 0.000 0.266 530 S C -0.016 174.689 174.600 0.176 0.000 1.354 530 S CA -0.824 57.489 58.200 0.189 0.000 1.008 530 S CB 0.470 63.792 63.200 0.203 0.000 0.898 530 S HN 0.601 nan 8.310 nan 0.000 0.555 531 K N 1.244 121.718 120.400 0.123 0.000 2.286 531 K HA 0.209 4.529 4.320 -0.000 0.000 0.256 531 K C -2.425 174.224 176.600 0.081 0.000 0.999 531 K CA -1.212 55.120 56.287 0.076 0.000 0.908 531 K CB -0.383 32.153 32.500 0.060 0.000 0.981 531 K HN 0.474 nan 8.250 nan 0.000 0.500 532 P HA -0.019 nan 4.420 nan 0.000 0.271 532 P C -0.236 177.083 177.300 0.031 0.000 1.216 532 P CA 0.050 63.097 63.100 -0.089 0.000 0.776 532 P CB 0.191 31.795 31.700 -0.160 0.000 0.881 533 F N 0.514 120.538 119.950 0.123 0.000 2.749 533 F HA 0.509 5.035 4.527 -0.000 0.000 0.300 533 F C 0.474 176.370 175.800 0.160 0.000 1.103 533 F CA -0.204 57.891 58.000 0.158 0.000 1.342 533 F CB 0.105 39.235 39.000 0.217 0.000 1.098 533 F HN 0.105 nan 8.300 nan 0.000 0.586 534 M N 0.354 119.875 119.600 -0.132 0.000 2.414 534 M HA 0.392 4.872 4.480 -0.000 0.000 0.287 534 M C -1.472 174.641 176.300 -0.312 0.000 1.181 534 M CA -0.344 54.885 55.300 -0.119 0.000 0.933 534 M CB 2.311 34.906 32.600 -0.008 0.000 1.732 534 M HN -0.043 nan 8.290 nan 0.000 0.486 535 T N 4.290 118.689 114.554 -0.258 0.000 2.918 535 T HA 0.931 5.281 4.350 -0.000 0.000 0.286 535 T C -1.098 173.413 174.700 -0.315 0.000 1.026 535 T CA -0.502 61.424 62.100 -0.290 0.000 1.031 535 T CB 0.981 69.737 68.868 -0.187 0.000 1.046 535 T HN 0.692 nan 8.240 nan 0.000 0.479 536 L N 0.938 121.959 121.223 -0.338 0.000 3.064 536 L HA 1.030 5.370 4.340 -0.000 0.000 0.282 536 L C -0.521 176.188 176.870 -0.269 0.000 1.045 536 L CA -1.126 53.533 54.840 -0.303 0.000 0.986 536 L CB 1.160 42.966 42.059 -0.422 0.000 1.571 536 L HN 0.828 nan 8.230 nan 0.000 0.377 537 G N -0.244 108.418 108.800 -0.229 0.000 2.677 537 G HA2 0.631 4.591 3.960 -0.000 0.000 0.291 537 G HA3 0.631 4.591 3.960 -0.000 0.000 0.291 537 G C -1.433 173.327 174.900 -0.234 0.000 1.435 537 G CA -0.967 43.984 45.100 -0.249 0.000 0.826 537 G HN 0.711 nan 8.290 nan 0.000 0.491 538 I N 1.214 121.596 120.570 -0.313 0.000 2.648 538 I HA 0.359 4.529 4.170 -0.000 0.000 0.284 538 I C 0.888 176.884 176.117 -0.203 0.000 1.153 538 I CA 0.664 61.799 61.300 -0.276 0.000 1.426 538 I CB 1.322 39.068 38.000 -0.423 0.000 1.381 538 I HN 0.458 nan 8.210 nan 0.000 0.571 539 S N 5.669 121.293 115.700 -0.127 0.000 2.880 539 S HA 0.678 5.148 4.470 -0.000 0.000 0.308 539 S C -0.987 173.579 174.600 -0.057 0.000 1.195 539 S CA -0.663 57.489 58.200 -0.080 0.000 0.866 539 S CB 1.099 64.270 63.200 -0.048 0.000 1.254 539 S HN 0.383 nan 8.310 nan 0.000 0.571 540 I N 2.212 122.768 120.570 -0.024 0.000 2.406 540 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 540 I C -1.096 175.060 176.117 0.065 0.000 0.999 540 I CA -0.649 60.645 61.300 -0.011 0.000 1.124 540 I CB 1.785 39.761 38.000 -0.040 0.000 1.289 540 I HN 0.421 nan 8.210 nan 0.000 0.441 541 L N 8.241 129.537 121.223 0.123 0.000 2.275 541 L HA 0.544 4.884 4.340 -0.000 0.000 0.288 541 L C -1.283 175.768 176.870 0.303 0.000 1.046 541 L CA 0.174 55.140 54.840 0.211 0.000 0.805 541 L CB 0.625 42.852 42.059 0.281 0.000 1.193 541 L HN 0.501 nan 8.230 nan 0.000 0.426 542 Y N 4.009 124.361 120.300 0.087 0.000 2.840 542 Y HA 0.557 5.108 4.550 0.002 0.000 0.324 542 Y C -0.886 175.055 175.900 0.067 0.000 1.378 542 Y CA -1.385 56.761 58.100 0.077 0.000 1.077 542 Y CB 1.209 39.693 38.460 0.041 0.000 1.361 542 Y HN 0.738 nan 8.280 nan 0.000 0.459 543 R N 2.234 122.381 120.500 -0.587 0.000 2.560 543 R HA 0.497 4.836 4.340 -0.000 0.000 0.270 543 R C -0.766 175.366 176.300 -0.280 0.000 1.074 543 R CA -0.820 55.033 56.100 -0.410 0.000 1.140 543 R CB 1.079 31.084 30.300 -0.491 0.000 1.073 543 R HN 0.535 nan 8.270 nan 0.000 0.527 668 I N 1.800 122.416 120.570 0.076 0.000 2.581 668 I HA 0.084 4.254 4.170 -0.000 0.000 0.285 668 I C 0.781 176.918 176.117 0.034 0.000 1.129 668 I CA 0.681 61.999 61.300 0.031 0.000 1.397 668 I CB 0.743 38.740 38.000 -0.004 0.000 1.399 668 I HN 0.080 nan 8.210 nan 0.000 0.537 669 D N 3.233 123.634 120.400 0.002 0.000 2.500 669 D HA 0.095 4.735 4.640 -0.000 0.000 0.217 669 D C 0.101 176.398 176.300 -0.005 0.000 1.159 669 D CA 0.273 54.278 54.000 0.008 0.000 0.828 669 D CB 0.790 41.595 40.800 0.008 0.000 1.039 669 D HN 0.613 nan 8.370 nan 0.000 0.512 670 S N -1.903 113.780 115.700 -0.028 0.000 2.611 670 S HA 0.608 5.078 4.470 -0.000 0.000 0.268 670 S C 0.982 175.548 174.600 -0.057 0.000 1.156 670 S CA -0.255 57.930 58.200 -0.024 0.000 0.817 670 S CB 0.869 64.063 63.200 -0.010 0.000 1.122 670 S HN -0.088 nan 8.310 nan 0.000 0.466 671 A N 0.768 123.580 122.820 -0.014 0.000 1.908 671 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 671 A C 1.673 179.220 177.584 -0.062 0.000 1.181 671 A CA 2.470 54.495 52.037 -0.020 0.000 0.627 671 A CB -1.496 17.629 19.000 0.209 0.000 0.818 671 A HN 0.955 nan 8.150 nan 0.000 0.445 672 D N -0.285 120.100 120.400 -0.025 0.000 2.144 672 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 672 D C 1.285 177.536 176.300 -0.082 0.000 0.984 672 D CA 1.461 55.430 54.000 -0.051 0.000 0.834 672 D CB -0.150 40.625 40.800 -0.042 0.000 0.955 672 D HN 0.372 nan 8.370 nan 0.000 0.465 673 D N -0.425 119.923 120.400 -0.088 0.000 2.144 673 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 673 D C 2.206 178.414 176.300 -0.154 0.000 0.984 673 D CA 0.516 54.458 54.000 -0.096 0.000 0.834 673 D CB -0.190 40.564 40.800 -0.078 0.000 0.955 673 D HN 0.321 nan 8.370 nan 0.000 0.465 674 L N 0.479 121.553 121.223 -0.249 0.000 2.056 674 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 674 L C 2.507 179.152 176.870 -0.375 0.000 1.078 674 L CA 1.008 55.604 54.840 -0.406 0.000 0.749 674 L CB -0.384 41.239 42.059 -0.726 0.000 0.901 674 L HN -0.029 nan 8.230 nan 0.000 0.433 675 A N 0.989 123.625 122.820 -0.307 0.000 1.978 675 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 675 A C 2.051 179.598 177.584 -0.063 0.000 1.170 675 A CA 1.848 53.794 52.037 -0.153 0.000 0.636 675 A CB -0.471 18.494 19.000 -0.059 0.000 0.810 675 A HN 0.549 nan 8.150 nan 0.000 0.448 676 K N -0.405 119.954 120.400 -0.068 0.000 2.504 676 K HA 0.132 4.452 4.320 -0.000 0.000 0.199 676 K C -0.015 176.570 176.600 -0.025 0.000 1.028 676 K CA 0.197 56.465 56.287 -0.032 0.000 1.164 676 K CB -0.114 32.368 32.500 -0.030 0.000 0.877 676 K HN 0.642 nan 8.250 nan 0.000 0.508 677 Q N -1.016 118.760 119.800 -0.039 0.000 2.626 677 Q HA 0.317 4.657 4.340 -0.000 0.000 0.300 677 Q C 0.036 176.022 176.000 -0.023 0.000 0.988 677 Q CA -0.788 55.003 55.803 -0.020 0.000 0.761 677 Q CB 1.355 30.076 28.738 -0.027 0.000 1.494 677 Q HN 0.040 nan 8.270 nan 0.000 0.439 678 T N -4.242 110.324 114.554 0.020 0.000 2.993 678 T HA 0.209 4.559 4.350 -0.000 0.000 0.260 678 T C 1.182 175.940 174.700 0.096 0.000 0.939 678 T CA 0.209 62.354 62.100 0.074 0.000 0.886 678 T CB -0.003 68.966 68.868 0.169 0.000 1.209 678 T HN 0.587 nan 8.240 nan 0.000 0.518 679 K N 1.485 121.924 120.400 0.065 0.000 2.032 679 K HA 0.068 4.388 4.320 -0.000 0.000 0.209 679 K C 0.301 176.956 176.600 0.091 0.000 1.048 679 K CA 0.944 57.277 56.287 0.076 0.000 0.927 679 K CB -0.333 32.203 32.500 0.060 0.000 0.712 679 K HN 0.451 nan 8.250 nan 0.000 0.441 680 I N 2.789 123.396 120.570 0.062 0.000 2.322 680 I HA 0.047 4.217 4.170 -0.000 0.000 0.292 680 I C -0.050 176.110 176.117 0.073 0.000 1.060 680 I CA -0.264 61.075 61.300 0.065 0.000 1.309 680 I CB 1.145 39.119 38.000 -0.044 0.000 1.415 680 I HN 0.183 nan 8.210 nan 0.000 0.492 681 E N 6.168 126.462 120.200 0.156 0.000 2.374 681 E HA 0.343 4.693 4.350 -0.000 0.000 0.260 681 E C -1.329 175.285 176.600 0.022 0.000 1.101 681 E CA -0.265 56.249 56.400 0.191 0.000 0.907 681 E CB 1.221 31.135 29.700 0.356 0.000 1.014 681 E HN 0.503 nan 8.360 nan 0.000 0.427 682 Y N -1.824 118.445 120.300 -0.052 0.000 2.571 682 Y HA 0.753 5.302 4.550 -0.001 0.000 0.341 682 Y C -0.213 175.659 175.900 -0.047 0.000 1.076 682 Y CA -0.934 56.941 58.100 -0.375 0.000 1.029 682 Y CB 1.492 39.721 38.460 -0.385 0.000 1.308 682 Y HN 0.585 nan 8.280 nan 0.000 0.461 683 G N 0.015 108.862 108.800 0.078 0.000 2.561 683 G HA2 0.834 4.794 3.960 -0.000 0.000 0.310 683 G HA3 0.834 4.794 3.960 -0.000 0.000 0.310 683 G C -1.977 173.129 174.900 0.343 0.000 1.292 683 G CA -0.436 44.845 45.100 0.302 0.000 0.811 683 G HN 1.463 nan 8.290 nan 0.000 0.482 684 A N -1.567 121.492 122.820 0.399 0.000 2.588 684 A HA 0.765 5.085 4.320 -0.000 0.000 0.290 684 A C -0.965 176.877 177.584 0.431 0.000 1.136 684 A CA -0.425 51.766 52.037 0.257 0.000 0.681 684 A CB 0.968 20.035 19.000 0.112 0.000 1.282 684 A HN 1.556 nan 8.150 nan 0.000 0.421 685 V N 1.599 121.710 119.914 0.330 0.000 2.572 685 V HA 0.141 4.261 4.120 -0.000 0.000 0.291 685 V C 0.803 177.039 176.094 0.237 0.000 1.039 685 V CA 0.167 62.658 62.300 0.318 0.000 1.055 685 V CB 0.799 32.774 31.823 0.253 0.000 0.969 685 V HN 0.890 nan 8.190 nan 0.000 0.482 686 E N 3.880 124.215 120.200 0.225 0.000 2.384 686 E HA 0.027 4.377 4.350 -0.000 0.000 0.266 686 E C 0.079 176.788 176.600 0.182 0.000 1.012 686 E CA -0.054 56.464 56.400 0.196 0.000 0.901 686 E CB 0.228 30.026 29.700 0.164 0.000 0.967 686 E HN 0.767 nan 8.360 nan 0.000 0.435 687 D N 1.730 122.229 120.400 0.165 0.000 2.981 687 D HA -0.141 4.499 4.640 -0.000 0.000 0.223 687 D C -0.233 176.172 176.300 0.174 0.000 1.151 687 D CA 1.307 55.398 54.000 0.152 0.000 0.827 687 D CB -1.346 39.545 40.800 0.151 0.000 1.101 687 D HN 0.521 nan 8.370 nan 0.000 0.426 688 G N -1.458 107.426 108.800 0.140 0.000 2.735 688 G HA2 0.645 4.605 3.960 -0.000 0.000 0.301 688 G HA3 0.645 4.605 3.960 -0.000 0.000 0.301 688 G C 1.062 176.001 174.900 0.064 0.000 1.279 688 G CA 0.054 45.203 45.100 0.082 0.000 1.019 688 G HN 0.145 nan 8.290 nan 0.000 0.497 689 A N -0.858 121.972 122.820 0.016 0.000 1.933 689 A HA 0.022 4.342 4.320 -0.000 0.000 0.218 689 A C 2.376 179.986 177.584 0.042 0.000 1.175 689 A CA 2.575 54.632 52.037 0.033 0.000 0.628 689 A CB -0.910 18.086 19.000 -0.006 0.000 0.814 689 A HN 0.564 nan 8.150 nan 0.000 0.444 690 T N -0.355 114.214 114.554 0.025 0.000 2.737 690 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 690 T C 1.964 176.826 174.700 0.270 0.000 1.038 690 T CA 1.565 63.722 62.100 0.095 0.000 1.144 690 T CB -0.294 68.596 68.868 0.037 0.000 0.866 690 T HN 0.492 nan 8.240 nan 0.000 0.434 691 M N 0.958 120.681 119.600 0.206 0.000 2.108 691 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 691 M C 2.137 178.457 176.300 0.034 0.000 1.066 691 M CA 1.649 57.083 55.300 0.224 0.000 1.107 691 M CB -0.543 32.184 32.600 0.211 0.000 1.356 691 M HN 0.208 nan 8.290 nan 0.000 0.406 692 T N 0.435 114.993 114.554 0.007 0.000 2.821 692 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 692 T C 1.285 175.913 174.700 -0.120 0.000 1.046 692 T CA 1.482 63.525 62.100 -0.096 0.000 1.139 692 T CB -0.532 68.330 68.868 -0.008 0.000 0.871 692 T HN 0.504 nan 8.240 nan 0.000 0.454 693 F N 1.321 121.170 119.950 -0.169 0.000 2.095 693 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 693 F C 1.677 177.264 175.800 -0.356 0.000 1.104 693 F CA 1.279 59.110 58.000 -0.282 0.000 1.232 693 F CB -0.532 38.234 39.000 -0.390 0.000 0.987 693 F HN 0.105 nan 8.300 nan 0.000 0.475 694 F N 0.857 120.712 119.950 -0.158 0.000 2.134 694 F HA -0.123 4.404 4.527 0.000 0.000 0.299 694 F C 2.547 178.039 175.800 -0.513 0.000 1.097 694 F CA 1.857 59.741 58.000 -0.195 0.000 1.264 694 F CB -0.858 38.243 39.000 0.169 0.000 1.001 694 F HN -0.086 nan 8.300 nan 0.000 0.479 695 K N 0.330 120.213 120.400 -0.860 0.000 2.152 695 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 695 K C 1.643 177.828 176.600 -0.690 0.000 1.048 695 K CA 1.236 56.590 56.287 -1.555 0.000 0.933 695 K CB 0.088 31.731 32.500 -1.428 0.000 0.721 695 K HN 0.036 nan 8.250 nan 0.000 0.447 696 K N 0.250 120.364 120.400 -0.478 0.000 2.361 696 K HA 0.079 4.399 4.320 -0.000 0.000 0.194 696 K C 0.551 176.963 176.600 -0.312 0.000 1.032 696 K CA 0.052 56.148 56.287 -0.318 0.000 1.048 696 K CB 0.688 33.036 32.500 -0.253 0.000 0.842 696 K HN -0.023 nan 8.250 nan 0.000 0.526 697 S N 1.342 116.794 115.700 -0.413 0.000 2.549 697 S HA 0.086 4.556 4.470 -0.000 0.000 0.283 697 S C 0.833 175.330 174.600 -0.172 0.000 1.320 697 S CA -0.073 57.890 58.200 -0.396 0.000 1.058 697 S CB 0.685 63.558 63.200 -0.546 0.000 0.882 697 S HN 0.117 nan 8.310 nan 0.000 0.498 698 K N 3.287 123.602 120.400 -0.142 0.000 2.393 698 K HA 0.204 4.524 4.320 -0.000 0.000 0.193 698 K C 0.022 176.582 176.600 -0.067 0.000 1.026 698 K CA 0.001 56.240 56.287 -0.080 0.000 1.064 698 K CB 0.116 32.569 32.500 -0.077 0.000 0.833 698 K HN 0.526 nan 8.250 nan 0.000 0.521 699 I N 1.824 122.346 120.570 -0.081 0.000 2.533 699 I HA -0.079 4.091 4.170 -0.000 0.000 0.284 699 I C 1.869 177.906 176.117 -0.132 0.000 1.109 699 I CA 0.482 61.705 61.300 -0.129 0.000 1.412 699 I CB 0.978 38.857 38.000 -0.202 0.000 1.396 699 I HN 0.102 nan 8.210 nan 0.000 0.543 700 S N 4.914 120.541 115.700 -0.122 0.000 2.378 700 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 700 S C 1.851 176.414 174.600 -0.063 0.000 1.052 700 S CA 2.694 60.851 58.200 -0.072 0.000 1.084 700 S CB -0.001 63.156 63.200 -0.072 0.000 0.950 700 S HN 0.812 nan 8.310 nan 0.000 0.440 701 T N 0.576 115.021 114.554 -0.182 0.000 2.720 701 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 701 T C 1.503 176.268 174.700 0.109 0.000 1.037 701 T CA 1.728 63.755 62.100 -0.123 0.000 1.144 701 T CB -0.467 68.237 68.868 -0.273 0.000 0.864 701 T HN 0.553 nan 8.240 nan 0.000 0.444 702 Y N 1.283 121.681 120.300 0.164 0.000 2.337 702 Y HA 0.070 4.620 4.550 -0.000 0.000 0.293 702 Y C 2.380 178.482 175.900 0.336 0.000 1.123 702 Y CA -0.395 57.894 58.100 0.314 0.000 1.201 702 Y CB -0.957 37.543 38.460 0.067 0.000 1.011 702 Y HN 0.187 nan 8.280 nan 0.000 0.545 703 D N 0.626 121.207 120.400 0.301 0.000 2.117 703 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 703 D C 2.125 178.606 176.300 0.301 0.000 0.987 703 D CA 1.335 55.497 54.000 0.270 0.000 0.829 703 D CB -0.014 40.868 40.800 0.137 0.000 0.961 703 D HN 0.275 nan 8.370 nan 0.000 0.460 704 K N -0.599 119.941 120.400 0.234 0.000 2.057 704 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 704 K C 2.314 179.087 176.600 0.288 0.000 1.049 704 K CA 0.991 57.402 56.287 0.207 0.000 0.931 704 K CB -0.049 32.532 32.500 0.136 0.000 0.714 704 K HN 0.162 nan 8.250 nan 0.000 0.440 705 M N -0.491 119.327 119.600 0.363 0.000 2.175 705 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 705 M C 2.036 178.608 176.300 0.454 0.000 1.063 705 M CA 1.397 56.955 55.300 0.430 0.000 1.119 705 M CB -0.400 32.383 32.600 0.305 0.000 1.377 705 M HN 0.402 nan 8.290 nan 0.000 0.415 706 W N 1.291 122.761 121.300 0.283 0.000 2.358 706 W HA -0.199 4.461 4.660 -0.000 0.000 0.303 706 W C 2.231 178.844 176.519 0.157 0.000 1.208 706 W CA 1.509 58.983 57.345 0.215 0.000 1.274 706 W CB -0.107 29.486 29.460 0.221 0.000 1.138 706 W HN 0.232 nan 8.180 nan 0.000 0.515 707 A N 0.517 123.370 122.820 0.055 0.000 1.908 707 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 707 A C 1.835 179.338 177.584 -0.135 0.000 1.181 707 A CA 1.795 53.768 52.037 -0.106 0.000 0.627 707 A CB -1.578 17.445 19.000 0.038 0.000 0.818 707 A HN 0.481 nan 8.150 nan 0.000 0.445 708 F N 0.149 120.022 119.950 -0.128 0.000 2.075 708 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 708 F C 2.347 177.965 175.800 -0.302 0.000 1.113 708 F CA 2.194 60.083 58.000 -0.184 0.000 1.218 708 F CB -0.254 38.661 39.000 -0.141 0.000 0.984 708 F HN 0.153 nan 8.300 nan 0.000 0.472 709 M N 0.038 119.555 119.600 -0.138 0.000 2.099 709 M HA -0.172 4.308 4.480 -0.000 0.000 0.262 709 M C 2.471 178.472 176.300 -0.499 0.000 1.067 709 M CA 1.906 57.049 55.300 -0.262 0.000 1.124 709 M CB -0.680 31.910 32.600 -0.017 0.000 1.353 709 M HN 0.377 nan 8.290 nan 0.000 0.410 710 S N 0.190 115.372 115.700 -0.863 0.000 2.383 710 S HA -0.117 4.353 4.470 -0.000 0.000 0.227 710 S C 1.958 176.267 174.600 -0.485 0.000 1.026 710 S CA 1.423 59.094 58.200 -0.882 0.000 0.981 710 S CB -0.871 61.506 63.200 -1.372 0.000 0.818 710 S HN 0.564 nan 8.310 nan 0.000 0.472 711 S N 1.832 117.264 115.700 -0.446 0.000 2.447 711 S HA 0.051 4.521 4.470 -0.000 0.000 0.233 711 S C 1.496 175.902 174.600 -0.324 0.000 1.006 711 S CA 0.242 58.247 58.200 -0.325 0.000 0.957 711 S CB -0.414 62.615 63.200 -0.286 0.000 0.773 711 S HN 0.604 nan 8.310 nan 0.000 0.507 712 R N 0.330 120.582 120.500 -0.413 0.000 2.696 712 R HA 0.389 4.729 4.340 -0.000 0.000 0.355 712 R C 1.543 177.696 176.300 -0.245 0.000 1.138 712 R CA -0.337 55.543 56.100 -0.366 0.000 1.059 712 R CB 0.159 30.117 30.300 -0.569 0.000 1.380 712 R HN 0.314 nan 8.270 nan 0.000 0.578 713 R N 0.737 121.115 120.500 -0.204 0.000 2.113 713 R HA -0.202 4.138 4.340 -0.000 0.000 0.244 713 R C 1.601 177.866 176.300 -0.060 0.000 1.142 713 R CA 1.466 57.497 56.100 -0.114 0.000 0.953 713 R CB -0.029 30.220 30.300 -0.086 0.000 0.860 713 R HN 0.240 nan 8.270 nan 0.000 0.438 714 Q N -0.049 119.710 119.800 -0.068 0.000 2.170 714 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 714 Q C 2.132 178.106 176.000 -0.043 0.000 0.976 714 Q CA 2.033 57.810 55.803 -0.044 0.000 0.858 714 Q CB -0.114 28.595 28.738 -0.048 0.000 0.907 714 Q HN 0.441 nan 8.270 nan 0.000 0.433 715 S N -0.635 115.027 115.700 -0.064 0.000 2.475 715 S HA 0.008 4.478 4.470 -0.000 0.000 0.224 715 S C 1.844 176.432 174.600 -0.019 0.000 1.042 715 S CA 0.611 58.779 58.200 -0.054 0.000 0.935 715 S CB -0.057 63.101 63.200 -0.071 0.000 0.801 715 S HN 0.227 nan 8.310 nan 0.000 0.509 716 V N -1.375 118.544 119.914 0.008 0.000 3.635 716 V HA 0.506 4.626 4.120 -0.000 0.000 0.266 716 V C 0.375 176.608 176.094 0.231 0.000 1.316 716 V CA -0.426 61.969 62.300 0.159 0.000 1.060 716 V CB -0.534 31.386 31.823 0.161 0.000 0.820 716 V HN 0.347 nan 8.190 nan 0.000 0.447 717 L N 2.485 123.791 121.223 0.138 0.000 2.375 717 L HA 0.674 5.014 4.340 -0.000 0.000 0.271 717 L C -0.064 176.899 176.870 0.154 0.000 1.107 717 L CA -0.532 54.423 54.840 0.192 0.000 0.806 717 L CB 1.593 43.747 42.059 0.157 0.000 1.146 717 L HN 0.294 nan 8.230 nan 0.000 0.447 718 V N -0.526 119.510 119.914 0.203 0.000 3.074 718 V HA 0.419 4.539 4.120 -0.000 0.000 0.314 718 V C 0.347 176.529 176.094 0.148 0.000 1.117 718 V CA -0.939 61.435 62.300 0.123 0.000 1.014 718 V CB 1.918 33.772 31.823 0.051 0.000 1.057 718 V HN 0.691 nan 8.190 nan 0.000 0.438 719 K N 1.131 121.593 120.400 0.102 0.000 2.366 719 K HA 0.216 4.536 4.320 -0.000 0.000 0.198 719 K C 0.545 177.237 176.600 0.153 0.000 1.044 719 K CA 1.229 57.586 56.287 0.117 0.000 0.973 719 K CB 0.151 32.699 32.500 0.079 0.000 0.767 719 K HN 0.983 nan 8.250 nan 0.000 0.475 720 S N -1.394 114.402 115.700 0.159 0.000 2.565 720 S HA 0.255 4.725 4.470 -0.000 0.000 0.269 720 S C 0.079 174.812 174.600 0.221 0.000 1.153 720 S CA -1.049 57.267 58.200 0.193 0.000 0.835 720 S CB 1.117 64.399 63.200 0.137 0.000 1.122 720 S HN -0.099 nan 8.310 nan 0.000 0.462 721 N N 1.241 120.115 118.700 0.291 0.000 2.104 721 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 721 N C 1.516 177.130 175.510 0.173 0.000 1.024 721 N CA 1.745 55.016 53.050 0.369 0.000 0.853 721 N CB -0.347 38.361 38.487 0.369 0.000 1.008 721 N HN 0.874 nan 8.380 nan 0.000 0.424 722 E N 1.129 121.406 120.200 0.129 0.000 2.085 722 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 722 E C 1.790 178.381 176.600 -0.015 0.000 0.994 722 E CA 1.066 57.509 56.400 0.072 0.000 0.801 722 E CB 0.019 29.766 29.700 0.078 0.000 0.743 722 E HN 0.377 nan 8.360 nan 0.000 0.453 723 E N -0.720 119.455 120.200 -0.041 0.000 2.077 723 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 723 E C 1.996 178.428 176.600 -0.280 0.000 0.989 723 E CA 1.149 57.480 56.400 -0.114 0.000 0.800 723 E CB -0.257 29.400 29.700 -0.072 0.000 0.746 723 E HN 0.367 nan 8.360 nan 0.000 0.452 724 G N 1.008 109.500 108.800 -0.513 0.000 2.402 724 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 724 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 724 G C 1.567 176.066 174.900 -0.668 0.000 1.162 724 G CA 0.745 45.141 45.100 -1.173 0.000 0.777 724 G HN 0.232 nan 8.290 nan 0.000 0.539 725 I N 0.215 120.593 120.570 -0.320 0.000 2.226 725 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 725 I C 2.941 179.042 176.117 -0.026 0.000 1.100 725 I CA 0.841 62.126 61.300 -0.025 0.000 1.374 725 I CB -0.125 37.928 38.000 0.089 0.000 1.057 725 I HN 0.084 nan 8.210 nan 0.000 0.413 726 Q N 0.397 120.156 119.800 -0.069 0.000 2.124 726 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 726 Q C 2.265 178.219 176.000 -0.076 0.000 0.977 726 Q CA 1.467 57.237 55.803 -0.055 0.000 0.850 726 Q CB -0.433 28.270 28.738 -0.059 0.000 0.901 726 Q HN 0.454 nan 8.270 nan 0.000 0.429 727 R N -0.011 120.393 120.500 -0.160 0.000 2.092 727 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 727 R C 2.211 178.514 176.300 0.004 0.000 1.119 727 R CA 0.896 56.867 56.100 -0.215 0.000 0.970 727 R CB -0.038 29.882 30.300 -0.633 0.000 0.864 727 R HN 0.045 nan 8.270 nan 0.000 0.440 728 V N 1.063 121.068 119.914 0.153 0.000 2.407 728 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 728 V C 2.176 178.347 176.094 0.128 0.000 1.055 728 V CA 1.674 64.133 62.300 0.264 0.000 1.049 728 V CB -0.371 31.622 31.823 0.284 0.000 0.662 728 V HN 0.353 nan 8.190 nan 0.000 0.455 729 L N 0.419 121.681 121.223 0.064 0.000 2.291 729 L HA -0.071 4.268 4.340 -0.000 0.000 0.214 729 L C 2.195 179.076 176.870 0.018 0.000 1.120 729 L CA 1.774 56.632 54.840 0.029 0.000 0.799 729 L CB -0.496 41.573 42.059 0.016 0.000 0.925 729 L HN 0.608 nan 8.230 nan 0.000 0.446 730 T N -5.543 109.021 114.554 0.017 0.000 3.043 730 T HA 0.226 4.576 4.350 -0.000 0.000 0.272 730 T C 0.422 175.134 174.700 0.019 0.000 0.990 730 T CA 0.192 62.296 62.100 0.006 0.000 0.897 730 T CB 0.328 69.187 68.868 -0.015 0.000 1.111 730 T HN 0.231 nan 8.240 nan 0.000 0.529 731 S N -0.098 115.634 115.700 0.053 0.000 2.643 731 S HA 0.510 4.980 4.470 -0.000 0.000 0.270 731 S C -1.902 172.800 174.600 0.170 0.000 1.166 731 S CA -0.799 57.452 58.200 0.084 0.000 0.815 731 S CB 1.371 64.603 63.200 0.053 0.000 1.139 731 S HN -0.044 nan 8.310 nan 0.000 0.472 732 D N 1.112 121.628 120.400 0.192 0.000 2.508 732 D HA 0.384 5.024 4.640 -0.000 0.000 0.224 732 D C -1.344 175.180 176.300 0.374 0.000 1.171 732 D CA 0.390 54.554 54.000 0.274 0.000 1.006 732 D CB -0.695 40.230 40.800 0.209 0.000 1.073 732 D HN 0.491 nan 8.370 nan 0.000 0.513 733 Y N 1.299 121.771 120.300 0.286 0.000 2.479 733 Y HA 0.551 5.100 4.550 -0.001 0.000 0.338 733 Y C -1.512 174.585 175.900 0.328 0.000 1.055 733 Y CA -1.049 57.193 58.100 0.236 0.000 1.023 733 Y CB 1.525 40.081 38.460 0.161 0.000 1.287 733 Y HN 0.237 nan 8.280 nan 0.000 0.447 734 A N 5.466 128.153 122.820 -0.222 0.000 2.330 734 A HA 0.696 5.016 4.320 -0.000 0.000 0.327 734 A C -2.193 175.241 177.584 -0.251 0.000 1.155 734 A CA -0.479 51.475 52.037 -0.139 0.000 0.803 734 A CB 0.618 19.366 19.000 -0.421 0.000 1.208 734 A HN 0.602 nan 8.150 nan 0.000 0.477 735 F N 3.690 123.564 119.950 -0.127 0.000 2.426 735 F HA 0.508 5.035 4.527 0.000 0.000 0.348 735 F C -0.742 175.065 175.800 0.012 0.000 1.124 735 F CA -1.641 56.340 58.000 -0.031 0.000 1.008 735 F CB 1.256 40.385 39.000 0.214 0.000 1.139 735 F HN 0.343 nan 8.300 nan 0.000 0.452 736 L N 8.208 129.230 121.223 -0.334 0.000 2.315 736 L HA 0.406 4.746 4.340 -0.000 0.000 0.283 736 L C -0.104 176.410 176.870 -0.593 0.000 1.089 736 L CA 0.112 54.758 54.840 -0.324 0.000 0.833 736 L CB 0.227 42.174 42.059 -0.187 0.000 1.170 736 L HN 0.867 nan 8.230 nan 0.000 0.442 737 M N 1.545 120.913 119.600 -0.385 0.000 3.008 737 M HA 0.536 5.016 4.480 -0.000 0.000 0.271 737 M C -1.151 175.071 176.300 -0.130 0.000 1.265 737 M CA -0.973 54.123 55.300 -0.341 0.000 0.817 737 M CB 2.339 34.702 32.600 -0.394 0.000 1.638 737 M HN 0.205 nan 8.290 nan 0.000 0.479 738 E N 1.142 121.313 120.200 -0.049 0.000 2.331 738 E HA 0.250 4.600 4.350 -0.000 0.000 0.272 738 E C 0.607 177.241 176.600 0.058 0.000 1.036 738 E CA 0.063 56.455 56.400 -0.014 0.000 0.864 738 E CB 1.503 31.226 29.700 0.038 0.000 1.035 738 E HN 0.767 nan 8.360 nan 0.000 0.408 739 S N 1.354 117.058 115.700 0.006 0.000 2.402 739 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 739 S C 1.888 176.567 174.600 0.131 0.000 1.021 739 S CA 1.579 59.804 58.200 0.041 0.000 0.974 739 S CB -0.610 62.574 63.200 -0.027 0.000 0.800 739 S HN 0.682 nan 8.310 nan 0.000 0.484 740 T N 0.435 115.085 114.554 0.161 0.000 2.708 740 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 740 T C 1.918 176.980 174.700 0.603 0.000 1.037 740 T CA 1.940 64.235 62.100 0.324 0.000 1.146 740 T CB -1.558 67.537 68.868 0.378 0.000 0.865 740 T HN 0.456 nan 8.240 nan 0.000 0.435 741 T N 2.029 116.895 114.554 0.519 0.000 2.904 741 T HA 0.185 4.535 4.350 -0.000 0.000 0.267 741 T C 1.980 176.914 174.700 0.391 0.000 1.059 741 T CA 0.808 63.192 62.100 0.473 0.000 1.137 741 T CB -0.447 68.673 68.868 0.421 0.000 0.879 741 T HN 0.362 nan 8.240 nan 0.000 0.467 742 I N 1.146 121.897 120.570 0.301 0.000 2.208 742 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 742 I C 2.778 179.043 176.117 0.248 0.000 1.097 742 I CA 1.420 62.864 61.300 0.239 0.000 1.363 742 I CB -0.353 37.744 38.000 0.163 0.000 1.051 742 I HN 0.334 nan 8.210 nan 0.000 0.413 743 E N 0.922 121.306 120.200 0.306 0.000 2.118 743 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 743 E C 2.203 179.031 176.600 0.381 0.000 0.992 743 E CA 1.435 58.030 56.400 0.326 0.000 0.804 743 E CB -0.144 29.766 29.700 0.349 0.000 0.741 743 E HN 0.435 nan 8.360 nan 0.000 0.458 744 F N 0.669 120.774 119.950 0.259 0.000 2.134 744 F HA -0.183 4.345 4.527 0.001 0.000 0.299 744 F C 1.970 177.769 175.800 -0.001 0.000 1.097 744 F CA 1.248 59.211 58.000 -0.062 0.000 1.264 744 F CB -0.299 38.434 39.000 -0.445 0.000 1.001 744 F HN -0.118 nan 8.300 nan 0.000 0.479 745 V N 0.298 120.237 119.914 0.041 0.000 2.358 745 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 745 V C 2.557 178.611 176.094 -0.066 0.000 1.047 745 V CA 2.299 64.571 62.300 -0.046 0.000 1.035 745 V CB -1.268 30.633 31.823 0.131 0.000 0.658 745 V HN 0.612 nan 8.190 nan 0.000 0.452 746 T N -2.477 112.087 114.554 0.016 0.000 2.995 746 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 746 T C 1.661 176.352 174.700 -0.016 0.000 1.091 746 T CA 0.978 63.088 62.100 0.016 0.000 1.128 746 T CB -0.248 68.653 68.868 0.056 0.000 0.891 746 T HN 0.492 nan 8.240 nan 0.000 0.492 747 Q N 0.316 120.091 119.800 -0.041 0.000 2.369 747 Q HA 0.136 4.476 4.340 -0.000 0.000 0.206 747 Q C 2.153 178.084 176.000 -0.116 0.000 0.963 747 Q CA 0.735 56.506 55.803 -0.053 0.000 0.894 747 Q CB 0.081 28.806 28.738 -0.022 0.000 0.965 747 Q HN 0.543 nan 8.270 nan 0.000 0.475 748 R N -0.758 119.633 120.500 -0.182 0.000 2.394 748 R HA 0.176 4.515 4.340 -0.000 0.000 0.220 748 R C -0.124 176.109 176.300 -0.112 0.000 0.887 748 R CA 0.047 56.033 56.100 -0.189 0.000 1.034 748 R CB 0.809 30.903 30.300 -0.344 0.000 1.179 748 R HN 0.044 nan 8.270 nan 0.000 0.561 749 N N 0.374 119.025 118.700 -0.082 0.000 2.623 749 N HA 0.119 4.858 4.740 -0.000 0.000 0.256 749 N C -0.299 175.195 175.510 -0.026 0.000 1.045 749 N CA -0.196 52.828 53.050 -0.044 0.000 0.863 749 N CB 1.816 40.287 38.487 -0.026 0.000 1.182 749 N HN 0.054 nan 8.380 nan 0.000 0.523 750 C N 0.736 120.021 119.300 -0.025 0.000 2.472 750 C HA -0.062 4.398 4.460 -0.000 0.000 0.278 750 C C 2.075 177.057 174.990 -0.014 0.000 1.447 750 C CA 0.177 59.186 59.018 -0.017 0.000 1.773 750 C CB -1.136 26.595 27.740 -0.016 0.000 1.793 750 C HN 0.706 nan 8.230 nan 0.000 0.544 751 N N 0.845 119.534 118.700 -0.019 0.000 2.467 751 N HA 0.042 4.782 4.740 -0.000 0.000 0.184 751 N C 0.260 175.752 175.510 -0.030 0.000 1.106 751 N CA 0.564 53.598 53.050 -0.026 0.000 0.892 751 N CB -0.239 38.230 38.487 -0.031 0.000 0.969 751 N HN 0.426 nan 8.380 nan 0.000 0.454 752 L N -0.919 120.297 121.223 -0.010 0.000 2.332 752 L HA 0.608 4.948 4.340 -0.000 0.000 0.269 752 L C 0.028 176.914 176.870 0.026 0.000 1.016 752 L CA -0.679 54.166 54.840 0.009 0.000 0.809 752 L CB 1.938 44.020 42.059 0.038 0.000 1.280 752 L HN -0.023 nan 8.230 nan 0.000 0.447 753 T N -0.154 114.432 114.554 0.052 0.000 2.840 753 T HA 0.152 4.502 4.350 -0.000 0.000 0.317 753 T C -1.375 173.378 174.700 0.089 0.000 1.401 753 T CA -0.529 61.607 62.100 0.061 0.000 1.028 753 T CB 1.933 70.828 68.868 0.045 0.000 1.317 753 T HN 0.629 nan 8.240 nan 0.000 0.495 754 Q N 2.820 122.666 119.800 0.077 0.000 2.314 754 Q HA 0.419 4.759 4.340 -0.000 0.000 0.258 754 Q C -0.611 175.429 176.000 0.068 0.000 0.954 754 Q CA -0.445 55.403 55.803 0.074 0.000 0.890 754 Q CB 0.440 29.212 28.738 0.056 0.000 1.210 754 Q HN 0.505 nan 8.270 nan 0.000 0.410 755 I N 4.175 124.786 120.570 0.068 0.000 2.321 755 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 755 I C 0.873 177.003 176.117 0.021 0.000 0.998 755 I CA 0.533 61.866 61.300 0.055 0.000 1.227 755 I CB 0.118 38.157 38.000 0.064 0.000 1.368 755 I HN 0.963 nan 8.210 nan 0.000 0.466 756 G N 4.924 113.735 108.800 0.017 0.000 2.750 756 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.228 756 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.228 756 G C 0.083 174.984 174.900 0.000 0.000 1.367 756 G CA -0.324 44.779 45.100 0.007 0.000 0.871 756 G HN 0.971 nan 8.290 nan 0.000 0.560 757 G N -1.619 107.177 108.800 -0.007 0.000 2.641 757 G HA2 0.664 4.624 3.960 -0.000 0.000 0.239 757 G HA3 0.664 4.624 3.960 -0.000 0.000 0.239 757 G C -0.349 174.527 174.900 -0.040 0.000 1.402 757 G CA -0.545 44.543 45.100 -0.019 0.000 1.046 757 G HN 0.923 nan 8.290 nan 0.000 0.565 758 L N 0.150 121.337 121.223 -0.060 0.000 2.380 758 L HA 0.339 4.679 4.340 -0.000 0.000 0.273 758 L C 1.473 178.273 176.870 -0.117 0.000 1.138 758 L CA 0.184 54.962 54.840 -0.103 0.000 0.832 758 L CB 1.352 43.342 42.059 -0.116 0.000 1.124 758 L HN 0.418 nan 8.230 nan 0.000 0.454 759 I N 1.192 121.645 120.570 -0.194 0.000 2.852 759 I HA -0.021 4.149 4.170 -0.000 0.000 0.264 759 I C 0.129 176.042 176.117 -0.340 0.000 1.179 759 I CA 0.467 61.620 61.300 -0.244 0.000 1.480 759 I CB 0.123 37.874 38.000 -0.415 0.000 1.111 759 I HN 0.767 nan 8.210 nan 0.000 0.441 760 D N -1.421 118.737 120.400 -0.404 0.000 2.825 760 D HA 0.281 4.921 4.640 -0.000 0.000 0.327 760 D C -0.800 175.338 176.300 -0.270 0.000 1.277 760 D CA -0.579 53.202 54.000 -0.366 0.000 0.950 760 D CB 1.492 41.921 40.800 -0.619 0.000 1.438 760 D HN -0.219 nan 8.370 nan 0.000 0.526 761 S N -1.201 114.363 115.700 -0.226 0.000 2.571 761 S HA 0.671 5.141 4.470 -0.000 0.000 0.284 761 S C -1.242 173.233 174.600 -0.209 0.000 1.128 761 S CA -0.722 57.358 58.200 -0.200 0.000 0.970 761 S CB 0.424 63.535 63.200 -0.147 0.000 1.039 761 S HN 0.727 nan 8.310 nan 0.000 0.485 762 K N 2.066 122.317 120.400 -0.247 0.000 2.533 762 K HA 0.760 5.080 4.320 -0.000 0.000 0.284 762 K C -0.493 175.910 176.600 -0.328 0.000 1.025 762 K CA -1.179 54.951 56.287 -0.261 0.000 0.900 762 K CB 0.970 33.312 32.500 -0.262 0.000 1.519 762 K HN 0.644 nan 8.250 nan 0.000 0.432 763 G N 0.119 108.713 108.800 -0.343 0.000 2.569 763 G HA2 0.568 4.528 3.960 -0.000 0.000 0.300 763 G HA3 0.568 4.528 3.960 -0.000 0.000 0.300 763 G C -1.745 172.893 174.900 -0.437 0.000 1.269 763 G CA -0.616 44.236 45.100 -0.414 0.000 0.959 763 G HN 0.321 nan 8.290 nan 0.000 0.478 764 Y N -0.142 119.862 120.300 -0.493 0.000 2.313 764 Y HA 0.621 5.171 4.550 -0.000 0.000 0.332 764 Y C 0.916 176.353 175.900 -0.771 0.000 1.071 764 Y CA -0.887 56.841 58.100 -0.620 0.000 1.169 764 Y CB 1.829 39.797 38.460 -0.820 0.000 1.192 764 Y HN 0.663 nan 8.280 nan 0.000 0.487 765 G N 1.128 109.874 108.800 -0.090 0.000 2.574 765 G HA2 0.534 4.494 3.960 -0.000 0.000 0.299 765 G HA3 0.534 4.494 3.960 -0.000 0.000 0.299 765 G C -1.593 173.627 174.900 0.533 0.000 1.298 765 G CA -0.891 44.335 45.100 0.211 0.000 0.952 765 G HN 0.411 nan 8.290 nan 0.000 0.477 766 V N 0.798 121.015 119.914 0.505 0.000 2.508 766 V HA 0.477 4.597 4.120 -0.000 0.000 0.281 766 V C 1.247 177.416 176.094 0.124 0.000 1.041 766 V CA 0.194 62.666 62.300 0.286 0.000 1.016 766 V CB 0.853 32.775 31.823 0.165 0.000 0.984 766 V HN 0.885 nan 8.190 nan 0.000 0.478 767 G N 3.641 112.408 108.800 -0.054 0.000 2.420 767 G HA2 0.622 4.582 3.960 -0.000 0.000 0.284 767 G HA3 0.622 4.582 3.960 -0.000 0.000 0.284 767 G C -0.054 174.668 174.900 -0.297 0.000 1.177 767 G CA 0.099 44.968 45.100 -0.385 0.000 0.841 767 G HN 0.869 nan 8.290 nan 0.000 0.527 768 T N -0.363 113.990 114.554 -0.335 0.000 2.883 768 T HA 0.718 5.068 4.350 -0.000 0.000 0.296 768 T C -3.130 171.396 174.700 -0.290 0.000 1.117 768 T CA -1.886 60.057 62.100 -0.261 0.000 1.006 768 T CB 2.379 71.150 68.868 -0.161 0.000 1.191 768 T HN 0.253 nan 8.240 nan 0.000 0.508 769 P HA 0.240 nan 4.420 nan 0.000 0.269 769 P C -0.213 176.981 177.300 -0.176 0.000 1.215 769 P CA -0.592 62.339 63.100 -0.281 0.000 0.780 769 P CB 0.204 31.593 31.700 -0.518 0.000 0.898 770 M N 2.400 121.930 119.600 -0.117 0.000 2.261 770 M HA 0.255 4.735 4.480 -0.000 0.000 0.350 770 M C 1.250 177.532 176.300 -0.030 0.000 1.343 770 M CA 1.892 57.149 55.300 -0.071 0.000 1.003 770 M CB -1.275 31.294 32.600 -0.050 0.000 1.848 770 M HN 0.692 nan 8.290 nan 0.000 0.456 771 G N 2.641 111.424 108.800 -0.030 0.000 2.179 771 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 771 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 771 G C 0.291 175.182 174.900 -0.015 0.000 0.977 771 G CA 0.443 45.535 45.100 -0.012 0.000 0.641 771 G HN 1.068 nan 8.290 nan 0.000 0.533 772 S N 1.330 117.010 115.700 -0.033 0.000 2.549 772 S HA 0.448 4.918 4.470 -0.000 0.000 0.286 772 S C 0.150 174.742 174.600 -0.013 0.000 1.314 772 S CA -0.150 58.038 58.200 -0.021 0.000 1.062 772 S CB 1.184 64.364 63.200 -0.035 0.000 0.865 772 S HN 0.215 nan 8.310 nan 0.000 0.498 773 P HA -0.016 nan 4.420 nan 0.000 0.229 773 P C 0.523 177.735 177.300 -0.146 0.000 1.160 773 P CA 0.821 63.859 63.100 -0.102 0.000 0.777 773 P CB -0.066 31.536 31.700 -0.163 0.000 0.814 774 Y N 0.330 120.589 120.300 -0.068 0.000 2.439 774 Y HA -0.019 4.531 4.550 0.000 0.000 0.292 774 Y C 2.899 178.771 175.900 -0.046 0.000 1.130 774 Y CA 0.766 58.822 58.100 -0.073 0.000 1.254 774 Y CB -0.486 37.886 38.460 -0.147 0.000 1.000 774 Y HN -0.157 nan 8.280 nan 0.000 0.554 775 R N 0.732 121.282 120.500 0.083 0.000 2.082 775 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 775 R C 1.199 177.538 176.300 0.064 0.000 1.136 775 R CA 2.242 58.377 56.100 0.060 0.000 0.935 775 R CB -0.457 29.858 30.300 0.026 0.000 0.842 775 R HN 0.264 nan 8.270 nan 0.000 0.430 776 D N 0.346 120.768 120.400 0.037 0.000 2.219 776 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 776 D C 1.853 178.178 176.300 0.042 0.000 0.970 776 D CA 0.982 55.003 54.000 0.035 0.000 0.851 776 D CB 0.025 40.834 40.800 0.014 0.000 0.943 776 D HN 0.318 nan 8.370 nan 0.000 0.488 777 K N 0.212 120.634 120.400 0.036 0.000 2.057 777 K HA -0.002 4.318 4.320 -0.000 0.000 0.206 777 K C 2.221 178.885 176.600 0.106 0.000 1.050 777 K CA 0.553 56.870 56.287 0.052 0.000 0.935 777 K CB 0.089 32.597 32.500 0.013 0.000 0.715 777 K HN 0.159 nan 8.250 nan 0.000 0.439 778 I N 0.868 121.520 120.570 0.136 0.000 2.315 778 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 778 I C 2.148 178.340 176.117 0.126 0.000 1.117 778 I CA 1.091 62.480 61.300 0.149 0.000 1.404 778 I CB -0.337 37.751 38.000 0.147 0.000 1.071 778 I HN 0.162 nan 8.210 nan 0.000 0.419 779 T N 1.189 115.810 114.554 0.111 0.000 2.684 779 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 779 T C 1.911 176.663 174.700 0.087 0.000 1.036 779 T CA 1.538 63.699 62.100 0.103 0.000 1.148 779 T CB -0.259 68.659 68.868 0.083 0.000 0.863 779 T HN 0.236 nan 8.240 nan 0.000 0.436 780 I N 1.085 121.699 120.570 0.073 0.000 2.226 780 I HA -0.185 3.984 4.170 -0.000 0.000 0.245 780 I C 2.810 178.967 176.117 0.066 0.000 1.100 780 I CA 1.068 62.404 61.300 0.060 0.000 1.374 780 I CB -0.389 37.639 38.000 0.047 0.000 1.057 780 I HN 0.195 nan 8.210 nan 0.000 0.413 781 A N 0.826 123.694 122.820 0.080 0.000 1.902 781 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 781 A C 2.286 179.915 177.584 0.075 0.000 1.181 781 A CA 1.444 53.527 52.037 0.076 0.000 0.623 781 A CB -0.782 18.274 19.000 0.094 0.000 0.818 781 A HN 0.380 nan 8.150 nan 0.000 0.443 782 I N -0.374 120.254 120.570 0.097 0.000 2.226 782 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 782 I C 2.338 178.516 176.117 0.102 0.000 1.100 782 I CA 1.091 62.461 61.300 0.116 0.000 1.374 782 I CB -0.292 37.813 38.000 0.175 0.000 1.057 782 I HN 0.297 nan 8.210 nan 0.000 0.413 783 L N 0.051 121.325 121.223 0.085 0.000 2.046 783 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 783 L C 2.685 179.590 176.870 0.057 0.000 1.077 783 L CA 1.382 56.263 54.840 0.068 0.000 0.747 783 L CB -0.638 41.453 42.059 0.055 0.000 0.896 783 L HN 0.359 nan 8.230 nan 0.000 0.432 784 Q N 0.586 120.418 119.800 0.053 0.000 2.030 784 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 784 Q C 2.367 178.395 176.000 0.046 0.000 0.986 784 Q CA 1.790 57.619 55.803 0.043 0.000 0.843 784 Q CB -0.138 28.624 28.738 0.039 0.000 0.904 784 Q HN 0.497 nan 8.270 nan 0.000 0.420 785 L N 0.651 121.905 121.223 0.052 0.000 2.046 785 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 785 L C 2.909 179.822 176.870 0.070 0.000 1.077 785 L CA 1.199 56.071 54.840 0.053 0.000 0.747 785 L CB -0.617 41.470 42.059 0.047 0.000 0.896 785 L HN 0.388 nan 8.230 nan 0.000 0.432 786 Q N 0.818 120.667 119.800 0.082 0.000 2.050 786 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 786 Q C 1.943 177.980 176.000 0.063 0.000 0.980 786 Q CA 1.860 57.715 55.803 0.086 0.000 0.840 786 Q CB -0.068 28.721 28.738 0.085 0.000 0.898 786 Q HN 0.567 nan 8.270 nan 0.000 0.424 787 E N 0.331 120.561 120.200 0.049 0.000 2.204 787 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 787 E C 1.560 178.179 176.600 0.032 0.000 0.989 787 E CA 1.130 57.550 56.400 0.034 0.000 0.824 787 E CB 0.000 29.718 29.700 0.029 0.000 0.756 787 E HN 0.617 nan 8.360 nan 0.000 0.477 788 E N -0.253 119.971 120.200 0.039 0.000 2.489 788 E HA 0.059 4.409 4.350 -0.000 0.000 0.193 788 E C 1.111 177.739 176.600 0.046 0.000 1.057 788 E CA 0.548 56.970 56.400 0.036 0.000 0.866 788 E CB 0.438 30.157 29.700 0.032 0.000 0.916 788 E HN 0.203 nan 8.360 nan 0.000 0.500 789 G N 1.808 110.644 108.800 0.061 0.000 2.175 789 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.244 789 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.244 789 G C 0.938 175.910 174.900 0.121 0.000 0.982 789 G CA 0.395 45.548 45.100 0.088 0.000 0.641 789 G HN 0.263 nan 8.290 nan 0.000 0.527 790 K N -0.179 120.277 120.400 0.093 0.000 2.057 790 K HA 0.201 4.521 4.320 -0.000 0.000 0.206 790 K C 2.560 179.224 176.600 0.106 0.000 1.050 790 K CA 1.239 57.575 56.287 0.083 0.000 0.935 790 K CB -0.211 32.318 32.500 0.048 0.000 0.715 790 K HN 0.459 nan 8.250 nan 0.000 0.439 791 L N -0.021 121.281 121.223 0.132 0.000 2.079 791 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 791 L C 2.560 179.571 176.870 0.234 0.000 1.081 791 L CA 1.435 56.389 54.840 0.190 0.000 0.752 791 L CB -0.626 41.567 42.059 0.223 0.000 0.896 791 L HN 0.306 nan 8.230 nan 0.000 0.433 792 H N -0.222 118.915 119.070 0.112 0.000 2.353 792 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 792 H C 2.286 177.678 175.328 0.106 0.000 1.090 792 H CA 1.615 57.717 56.048 0.089 0.000 1.327 792 H CB 0.165 29.959 29.762 0.053 0.000 1.383 792 H HN 0.035 nan 8.280 nan 0.000 0.508 793 M N -0.315 119.324 119.600 0.065 0.000 2.159 793 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 793 M C 2.317 178.650 176.300 0.055 0.000 1.063 793 M CA 1.382 56.690 55.300 0.013 0.000 1.110 793 M CB -0.793 31.844 32.600 0.062 0.000 1.374 793 M HN 0.447 nan 8.290 nan 0.000 0.411 794 M N -0.465 119.217 119.600 0.135 0.000 2.117 794 M HA -0.230 4.250 4.480 -0.000 0.000 0.262 794 M C 2.252 178.875 176.300 0.537 0.000 1.065 794 M CA 1.668 57.129 55.300 0.268 0.000 1.114 794 M CB -0.548 32.096 32.600 0.074 0.000 1.361 794 M HN 0.166 nan 8.290 nan 0.000 0.408 795 K N 0.302 120.952 120.400 0.417 0.000 2.057 795 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 795 K C 1.921 178.672 176.600 0.251 0.000 1.050 795 K CA 1.186 57.632 56.287 0.265 0.000 0.935 795 K CB 0.100 32.497 32.500 -0.171 0.000 0.715 795 K HN 0.176 nan 8.250 nan 0.000 0.439 796 E N 0.945 121.156 120.200 0.018 0.000 2.085 796 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 796 E C 1.859 178.516 176.600 0.095 0.000 0.994 796 E CA 1.160 57.565 56.400 0.007 0.000 0.801 796 E CB -0.104 29.511 29.700 -0.143 0.000 0.743 796 E HN 0.356 nan 8.360 nan 0.000 0.453 797 K N -0.310 120.126 120.400 0.059 0.000 2.057 797 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 797 K C 1.717 178.198 176.600 -0.199 0.000 1.049 797 K CA 1.499 57.699 56.287 -0.146 0.000 0.931 797 K CB -0.149 32.171 32.500 -0.299 0.000 0.714 797 K HN 0.113 nan 8.250 nan 0.000 0.440 798 W N -0.449 121.037 121.300 0.310 0.000 2.996 798 W HA 0.177 4.837 4.660 -0.001 0.000 0.270 798 W C 0.799 177.437 176.519 0.198 0.000 1.280 798 W CA -0.864 56.617 57.345 0.228 0.000 1.549 798 W CB 0.292 29.890 29.460 0.230 0.000 1.079 798 W HN 0.049 nan 8.180 nan 0.000 0.629 799 W N 0.000 121.459 121.300 0.265 0.000 2.388 799 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 799 W CA 0.000 57.501 57.345 0.261 0.000 1.226 799 W CB 0.000 29.564 29.460 0.174 0.000 1.126 799 W HN 0.000 nan 8.180 nan 0.000 0.535