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 3h71_1_A DATA FIRST_RESID 320 DATA SEQUENCE GAALTEKTDI FESGRNGKPN KDGIKSYRIP ALLKTDKGTL IAGADERRLH DATA SEQUENCE SSDWGDIGXV IRRSEDNGKT WGDRVTITNL RDNPKASDPS IGSPVNIDXV DATA SEQUENCE LVQDPETKRI FSIYDXFPEG KGIFGXSSQK EEAYKKIDGK TYQILYREGE DATA SEQUENCE KGAYTIRENG TVYTPDGKAT DYRVVVDPVK PAYSDKGDLY KGNQLLGNIY DATA SEQUENCE FTTNKTSPFR IAKDSYLWXS YSDDDGKTWS APQDITPXVK ADWXKFLGVG DATA SEQUENCE PGTGIVLRNG PHKGRILIPV YTTNNVSHLN GSQSSRIIYS DDHGKTWHAG DATA SEQUENCE EAVNDNRQVD GQKIHSSTXN NRRAQNTEST VVQLNNGDVK LFXRGLTGDL DATA SEQUENCE QVATSKDGGV TWEKDIKRYP QVKDVYVQXS AIHTXHEGKE YIILSNAGGP DATA SEQUENCE KRENGXVHLA RVEENGELTW LKHNPIQKGE FAYNSLQELG NGEYGILYEH DATA SEQUENCE TEKGQNAYTL SFRKFNWDFL SKDL 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 320 G HA2 0.000 nan 3.960 nan 0.000 0.244 320 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 320 G C 0.000 174.959 174.900 0.098 0.000 0.946 320 G CA 0.000 45.148 45.100 0.080 0.000 0.502 321 A N 0.059 122.936 122.820 0.095 0.000 2.566 321 A HA 0.596 4.916 4.320 0.000 0.000 0.245 321 A C 0.469 178.135 177.584 0.136 0.000 1.056 321 A CA 1.414 53.531 52.037 0.134 0.000 0.757 321 A CB -0.502 18.567 19.000 0.116 0.000 0.979 321 A HN 2.212 nan 8.150 nan 0.000 0.508 322 A N 2.470 125.387 122.820 0.163 0.000 2.427 322 A HA 0.659 4.979 4.320 0.000 0.000 0.298 322 A C -1.135 176.445 177.584 -0.007 0.000 1.036 322 A CA -0.403 51.683 52.037 0.082 0.000 0.701 322 A CB 1.262 20.307 19.000 0.075 0.000 1.250 322 A HN 1.818 nan 8.150 nan 0.000 0.412 323 L N 2.740 123.894 121.223 -0.115 0.000 2.491 323 L HA 0.609 4.950 4.340 0.000 0.000 0.267 323 L C 0.373 177.158 176.870 -0.142 0.000 0.971 323 L CA 0.208 54.875 54.840 -0.289 0.000 0.857 323 L CB 1.775 43.451 42.059 -0.638 0.000 1.226 323 L HN 0.928 nan 8.230 nan 0.000 0.408 324 T N 0.816 115.316 114.554 -0.090 0.000 2.802 324 T HA 0.359 4.709 4.350 0.000 0.000 0.305 324 T C 0.335 175.019 174.700 -0.028 0.000 1.053 324 T CA -0.435 61.645 62.100 -0.032 0.000 1.058 324 T CB 0.455 69.326 68.868 0.006 0.000 0.988 324 T HN 0.700 nan 8.240 nan 0.000 0.539 325 E N 0.922 121.128 120.200 0.010 0.000 2.392 325 E HA 0.181 4.532 4.350 0.000 0.000 0.259 325 E C 0.265 176.896 176.600 0.052 0.000 1.108 325 E CA -0.679 55.735 56.400 0.023 0.000 0.916 325 E CB 0.543 30.264 29.700 0.035 0.000 0.989 325 E HN 0.708 nan 8.360 nan 0.000 0.432 326 K N 0.552 120.991 120.400 0.066 0.000 2.326 326 K HA 0.176 4.496 4.320 0.000 0.000 0.275 326 K C -0.786 175.863 176.600 0.082 0.000 1.018 326 K CA -0.070 56.275 56.287 0.095 0.000 0.962 326 K CB 0.805 33.381 32.500 0.126 0.000 0.953 326 K HN 0.187 nan 8.250 nan 0.000 0.475 327 T N 2.953 117.565 114.554 0.097 0.000 2.812 327 T HA 0.169 4.519 4.350 0.000 0.000 0.282 327 T C -1.252 173.429 174.700 -0.033 0.000 0.990 327 T CA -0.884 61.263 62.100 0.079 0.000 0.960 327 T CB 1.091 70.076 68.868 0.194 0.000 0.948 327 T HN 0.535 nan 8.240 nan 0.000 0.438 328 D N 3.264 123.615 120.400 -0.081 0.000 2.317 328 D HA 0.206 4.846 4.640 0.000 0.000 0.252 328 D C 0.906 177.011 176.300 -0.324 0.000 1.174 328 D CA -0.495 53.406 54.000 -0.165 0.000 0.866 328 D CB 1.120 41.861 40.800 -0.098 0.000 1.127 328 D HN 0.246 nan 8.370 nan 0.000 0.467 329 I N 0.807 121.079 120.570 -0.497 0.000 2.628 329 I HA 0.061 4.231 4.170 0.000 0.000 0.255 329 I C 0.596 176.088 176.117 -1.042 0.000 1.119 329 I CA 0.628 61.383 61.300 -0.908 0.000 1.448 329 I CB -0.324 36.967 38.000 -1.183 0.000 1.133 329 I HN 0.131 nan 8.210 nan 0.000 0.438 330 F N 1.686 121.326 119.950 -0.515 0.000 2.496 330 F HA 0.403 4.930 4.527 0.000 0.000 0.341 330 F C 0.218 175.724 175.800 -0.490 0.000 1.134 330 F CA -0.841 56.674 58.000 -0.808 0.000 0.968 330 F CB 1.049 39.339 39.000 -1.183 0.000 1.205 330 F HN -0.101 nan 8.300 nan 0.000 0.436 331 E N 1.938 122.048 120.200 -0.150 0.000 2.174 331 E HA 0.415 4.766 4.350 0.000 0.000 0.282 331 E C -0.339 176.410 176.600 0.249 0.000 0.992 331 E CA -0.628 55.802 56.400 0.049 0.000 0.803 331 E CB 1.322 31.027 29.700 0.009 0.000 1.090 331 E HN 0.582 nan 8.360 nan 0.000 0.396 332 S N 1.716 117.539 115.700 0.205 0.000 2.669 332 S HA 0.554 5.025 4.470 0.000 0.000 0.270 332 S C 0.722 175.359 174.600 0.062 0.000 1.225 332 S CA -0.703 57.590 58.200 0.155 0.000 0.991 332 S CB 1.423 64.671 63.200 0.080 0.000 0.987 332 S HN 0.514 nan 8.310 nan 0.000 0.552 333 G N -0.030 108.778 108.800 0.013 0.000 2.516 333 G HA2 0.564 4.525 3.960 0.000 0.000 0.276 333 G HA3 0.564 4.525 3.960 0.000 0.000 0.276 333 G C -0.330 174.558 174.900 -0.021 0.000 1.390 333 G CA -1.119 43.978 45.100 -0.005 0.000 1.050 333 G HN 1.030 nan 8.290 nan 0.000 0.519 334 R N -2.561 117.923 120.500 -0.026 0.000 2.808 334 R HA 0.510 4.850 4.340 0.000 0.000 0.272 334 R C -0.370 175.907 176.300 -0.037 0.000 0.995 334 R CA -0.761 55.319 56.100 -0.034 0.000 0.917 334 R CB 0.689 30.975 30.300 -0.023 0.000 1.217 334 R HN 0.354 nan 8.270 nan 0.000 0.471 335 N N -0.077 118.597 118.700 -0.043 0.000 2.708 335 N HA -0.203 4.538 4.740 0.000 0.000 0.249 335 N C 0.742 176.226 175.510 -0.043 0.000 1.097 335 N CA 1.939 54.964 53.050 -0.041 0.000 0.710 335 N CB -1.114 37.355 38.487 -0.030 0.000 1.032 335 N HN 1.144 nan 8.380 nan 0.000 0.551 336 G N -2.029 106.739 108.800 -0.053 0.000 2.179 336 G HA2 -0.391 3.569 3.960 0.000 0.000 0.260 336 G HA3 -0.391 3.569 3.960 0.000 0.000 0.260 336 G C 0.114 174.988 174.900 -0.044 0.000 0.977 336 G CA 0.859 45.927 45.100 -0.053 0.000 0.641 336 G HN 0.565 nan 8.290 nan 0.000 0.533 337 K N 0.764 121.140 120.400 -0.039 0.000 2.087 337 K HA 0.537 4.857 4.320 0.000 0.000 0.255 337 K C -2.511 174.067 176.600 -0.037 0.000 0.988 337 K CA -2.012 54.255 56.287 -0.033 0.000 0.915 337 K CB 1.056 33.541 32.500 -0.024 0.000 1.043 337 K HN 0.016 nan 8.250 nan 0.000 0.457 338 P HA -0.008 nan 4.420 nan 0.000 0.274 338 P C -0.857 176.430 177.300 -0.021 0.000 1.237 338 P CA -0.416 62.660 63.100 -0.039 0.000 0.793 338 P CB 0.469 32.145 31.700 -0.038 0.000 0.977 339 N N 0.932 119.626 118.700 -0.010 0.000 2.381 339 N HA 0.085 4.825 4.740 0.000 0.000 0.289 339 N C 1.054 176.575 175.510 0.018 0.000 1.288 339 N CA -0.730 52.330 53.050 0.017 0.000 0.960 339 N CB 0.404 38.926 38.487 0.059 0.000 1.116 339 N HN 0.280 nan 8.380 nan 0.000 0.557 340 K N -1.216 119.202 120.400 0.029 0.000 2.281 340 K HA -0.119 4.201 4.320 0.000 0.000 0.203 340 K C -0.005 176.610 176.600 0.025 0.000 1.046 340 K CA 1.568 57.869 56.287 0.023 0.000 0.938 340 K CB -0.072 32.442 32.500 0.024 0.000 0.737 340 K HN 0.450 nan 8.250 nan 0.000 0.458 341 D N 0.194 120.616 120.400 0.037 0.000 2.368 341 D HA 0.102 4.742 4.640 0.000 0.000 0.218 341 D C 0.618 176.924 176.300 0.010 0.000 1.112 341 D CA 0.648 54.668 54.000 0.033 0.000 0.834 341 D CB 0.892 41.731 40.800 0.065 0.000 0.953 341 D HN 0.506 nan 8.370 nan 0.000 0.505 342 G N 1.479 110.277 108.800 -0.003 0.000 2.143 342 G HA2 -0.287 3.674 3.960 0.000 0.000 0.248 342 G HA3 -0.287 3.674 3.960 0.000 0.000 0.248 342 G C 0.243 175.111 174.900 -0.054 0.000 0.991 342 G CA -0.203 44.883 45.100 -0.024 0.000 0.689 342 G HN 0.370 nan 8.290 nan 0.000 0.522 343 I N 0.012 120.545 120.570 -0.063 0.000 2.354 343 I HA 0.318 4.488 4.170 0.000 0.000 0.292 343 I C 1.372 177.402 176.117 -0.144 0.000 0.989 343 I CA -0.862 60.351 61.300 -0.145 0.000 1.188 343 I CB 1.561 39.432 38.000 -0.216 0.000 1.342 343 I HN -0.043 nan 8.210 nan 0.000 0.457 344 K N 2.454 122.749 120.400 -0.175 0.000 2.116 344 K HA 0.046 4.366 4.320 0.000 0.000 0.203 344 K C 0.734 177.237 176.600 -0.161 0.000 1.052 344 K CA 0.735 56.938 56.287 -0.141 0.000 0.952 344 K CB 0.231 32.652 32.500 -0.131 0.000 0.729 344 K HN 0.599 nan 8.250 nan 0.000 0.446 345 S N -0.812 114.729 115.700 -0.265 0.000 2.569 345 S HA 0.506 4.976 4.470 0.000 0.000 0.280 345 S C -1.882 172.464 174.600 -0.423 0.000 1.111 345 S CA -0.817 57.234 58.200 -0.247 0.000 0.887 345 S CB 0.864 63.934 63.200 -0.216 0.000 1.095 345 S HN 0.083 nan 8.310 nan 0.000 0.476 346 Y N 1.246 121.492 120.300 -0.091 0.000 2.477 346 Y HA 0.734 5.284 4.550 0.000 0.000 0.347 346 Y C 0.550 176.392 175.900 -0.095 0.000 0.981 346 Y CA -0.638 57.389 58.100 -0.122 0.000 1.033 346 Y CB 2.100 40.513 38.460 -0.077 0.000 1.245 346 Y HN 0.682 nan 8.280 nan 0.000 0.455 347 R N 2.028 122.529 120.500 0.002 0.000 2.733 347 R HA 0.523 4.863 4.340 0.000 0.000 0.272 347 R C -1.545 174.684 176.300 -0.119 0.000 1.029 347 R CA -1.058 55.007 56.100 -0.058 0.000 0.888 347 R CB 2.124 32.358 30.300 -0.110 0.000 1.251 347 R HN 0.645 nan 8.270 nan 0.000 0.464 348 I N -0.104 120.364 120.570 -0.171 0.000 7.141 348 I HA -0.137 4.034 4.170 0.000 0.000 0.126 348 I C -2.326 173.794 176.117 0.004 0.000 1.833 348 I CA -0.231 61.030 61.300 -0.064 0.000 2.047 348 I CB -2.165 35.812 38.000 -0.038 0.000 3.597 348 I HN 0.496 nan 8.210 nan 0.000 0.172 349 P HA 0.466 nan 4.420 nan 0.000 0.275 349 P C -0.313 177.058 177.300 0.119 0.000 1.228 349 P CA -0.049 63.088 63.100 0.061 0.000 0.786 349 P CB 1.946 33.690 31.700 0.073 0.000 0.927 350 A N 3.099 125.998 122.820 0.130 0.000 2.408 350 A HA 0.599 4.919 4.320 0.000 0.000 0.295 350 A C -1.555 176.151 177.584 0.204 0.000 1.040 350 A CA -0.618 51.520 52.037 0.168 0.000 0.707 350 A CB 1.062 20.154 19.000 0.154 0.000 1.235 350 A HN 0.501 nan 8.150 nan 0.000 0.418 351 L N 2.740 124.102 121.223 0.232 0.000 2.356 351 L HA 0.873 5.213 4.340 0.000 0.000 0.277 351 L C -1.546 175.480 176.870 0.261 0.000 0.996 351 L CA -0.674 54.327 54.840 0.268 0.000 0.822 351 L CB 1.663 43.912 42.059 0.316 0.000 1.256 351 L HN 0.708 nan 8.230 nan 0.000 0.413 352 L N 4.415 125.793 121.223 0.259 0.000 2.409 352 L HA 0.603 4.943 4.340 0.000 0.000 0.272 352 L C -1.109 175.881 176.870 0.201 0.000 0.980 352 L CA -0.517 54.464 54.840 0.234 0.000 0.826 352 L CB 1.603 43.809 42.059 0.246 0.000 1.268 352 L HN 0.649 nan 8.230 nan 0.000 0.407 353 K N 2.982 123.488 120.400 0.177 0.000 2.253 353 K HA 0.547 4.867 4.320 0.000 0.000 0.277 353 K C -0.145 176.523 176.600 0.115 0.000 1.053 353 K CA -0.151 56.214 56.287 0.130 0.000 0.892 353 K CB 0.756 33.329 32.500 0.122 0.000 1.102 353 K HN 0.766 nan 8.250 nan 0.000 0.469 354 T N 0.105 114.713 114.554 0.089 0.000 2.824 354 T HA 0.088 4.438 4.350 0.000 0.000 0.277 354 T C 1.057 175.789 174.700 0.052 0.000 0.975 354 T CA -0.133 62.013 62.100 0.077 0.000 0.966 354 T CB 0.768 69.671 68.868 0.058 0.000 1.054 354 T HN 0.694 nan 8.240 nan 0.000 0.533 355 D N 0.124 120.551 120.400 0.045 0.000 2.221 355 D HA -0.168 4.472 4.640 0.000 0.000 0.204 355 D C 1.345 177.653 176.300 0.014 0.000 0.982 355 D CA 1.107 55.126 54.000 0.031 0.000 0.857 355 D CB -0.147 40.668 40.800 0.026 0.000 0.934 355 D HN 0.661 nan 8.370 nan 0.000 0.475 356 K N -0.484 119.919 120.400 0.006 0.000 2.459 356 K HA 0.169 4.489 4.320 0.000 0.000 0.193 356 K C 1.286 177.877 176.600 -0.014 0.000 1.030 356 K CA 0.539 56.821 56.287 -0.008 0.000 1.026 356 K CB 0.394 32.884 32.500 -0.017 0.000 0.809 356 K HN 0.359 nan 8.250 nan 0.000 0.504 357 G N 1.261 110.058 108.800 -0.005 0.000 2.175 357 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 357 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 357 G C 0.281 175.160 174.900 -0.035 0.000 0.982 357 G CA 0.188 45.279 45.100 -0.016 0.000 0.641 357 G HN 0.285 nan 8.290 nan 0.000 0.527 358 T N 1.463 115.998 114.554 -0.032 0.000 2.926 358 T HA 0.511 4.861 4.350 0.000 0.000 0.307 358 T C 0.550 175.230 174.700 -0.032 0.000 1.059 358 T CA 0.197 62.263 62.100 -0.056 0.000 1.122 358 T CB 1.406 70.257 68.868 -0.028 0.000 0.972 358 T HN 0.308 nan 8.240 nan 0.000 0.545 359 L N 3.387 124.548 121.223 -0.103 0.000 2.296 359 L HA 0.528 4.868 4.340 0.000 0.000 0.286 359 L C -0.278 176.662 176.870 0.117 0.000 1.023 359 L CA -0.653 54.176 54.840 -0.018 0.000 0.812 359 L CB 1.088 43.048 42.059 -0.165 0.000 1.223 359 L HN 0.515 nan 8.230 nan 0.000 0.421 360 I N 3.243 123.954 120.570 0.236 0.000 2.362 360 I HA 0.443 4.613 4.170 0.000 0.000 0.289 360 I C 0.108 176.433 176.117 0.348 0.000 0.994 360 I CA -0.367 61.119 61.300 0.311 0.000 1.158 360 I CB 1.874 40.053 38.000 0.297 0.000 1.315 360 I HN 0.601 nan 8.210 nan 0.000 0.451 361 A N 5.339 128.384 122.820 0.376 0.000 2.258 361 A HA 0.775 5.095 4.320 0.000 0.000 0.316 361 A C 0.123 177.908 177.584 0.335 0.000 1.279 361 A CA -0.415 51.784 52.037 0.269 0.000 0.876 361 A CB 0.749 19.721 19.000 -0.047 0.000 1.170 361 A HN 0.804 nan 8.150 nan 0.000 0.520 362 G N 0.496 109.428 108.800 0.220 0.000 2.441 362 G HA2 0.841 4.801 3.960 0.000 0.000 0.334 362 G HA3 0.841 4.801 3.960 0.000 0.000 0.334 362 G C -0.337 174.485 174.900 -0.131 0.000 1.161 362 G CA -0.035 45.105 45.100 0.066 0.000 0.935 362 G HN 1.817 nan 8.290 nan 0.000 0.488 363 A N 0.626 123.232 122.820 -0.356 0.000 2.566 363 A HA 0.602 4.922 4.320 0.000 0.000 0.290 363 A C -1.776 175.615 177.584 -0.322 0.000 1.071 363 A CA -0.731 51.044 52.037 -0.437 0.000 0.658 363 A CB 1.201 19.631 19.000 -0.951 0.000 1.285 363 A HN 0.519 nan 8.150 nan 0.000 0.427 364 D N 1.208 121.478 120.400 -0.217 0.000 2.277 364 D HA 0.423 5.063 4.640 0.000 0.000 0.249 364 D C -0.268 175.909 176.300 -0.206 0.000 1.134 364 D CA 0.570 54.460 54.000 -0.184 0.000 0.863 364 D CB 1.257 41.969 40.800 -0.147 0.000 1.143 364 D HN 0.496 nan 8.370 nan 0.000 0.458 365 E N 2.864 122.920 120.200 -0.240 0.000 2.042 365 E HA 0.150 4.500 4.350 0.000 0.000 0.260 365 E C -0.514 175.845 176.600 -0.402 0.000 0.975 365 E CA -0.701 55.459 56.400 -0.400 0.000 0.799 365 E CB 0.274 29.854 29.700 -0.200 0.000 1.131 365 E HN 0.241 nan 8.360 nan 0.000 0.423 366 R N 4.058 124.273 120.500 -0.475 0.000 2.408 366 R HA 0.175 4.515 4.340 0.000 0.000 0.308 366 R C 1.137 177.192 176.300 -0.408 0.000 1.210 366 R CA -0.224 55.640 56.100 -0.394 0.000 1.115 366 R CB 0.640 30.725 30.300 -0.358 0.000 1.127 366 R HN 0.487 nan 8.270 nan 0.000 0.523 367 R N 2.454 122.749 120.500 -0.340 0.000 2.073 367 R HA -0.091 4.249 4.340 0.000 0.000 0.234 367 R C 1.288 177.436 176.300 -0.254 0.000 1.134 367 R CA 1.506 57.442 56.100 -0.273 0.000 0.952 367 R CB 0.093 30.278 30.300 -0.191 0.000 0.850 367 R HN 0.488 nan 8.270 nan 0.000 0.433 368 L N -0.922 120.105 121.223 -0.327 0.000 2.375 368 L HA 0.104 4.444 4.340 0.000 0.000 0.215 368 L C 0.119 176.860 176.870 -0.215 0.000 1.108 368 L CA 0.243 54.925 54.840 -0.263 0.000 0.830 368 L CB -0.179 41.753 42.059 -0.212 0.000 0.959 368 L HN 0.452 nan 8.230 nan 0.000 0.457 369 H N -6.446 112.517 119.070 -0.177 0.000 2.868 369 H HA 0.205 4.761 4.556 0.000 0.000 0.278 369 H C -0.112 175.053 175.328 -0.272 0.000 1.454 369 H CA -0.552 55.371 56.048 -0.208 0.000 1.145 369 H CB 0.073 29.712 29.762 -0.204 0.000 1.808 369 H HN -0.268 nan 8.280 nan 0.000 0.500 370 S N -0.461 115.199 115.700 -0.067 0.000 2.575 370 S HA 0.164 4.634 4.470 0.000 0.000 0.215 370 S C 0.300 174.766 174.600 -0.224 0.000 0.966 370 S CA 0.274 58.370 58.200 -0.174 0.000 0.911 370 S CB -0.066 63.013 63.200 -0.202 0.000 0.780 370 S HN 0.536 nan 8.310 nan 0.000 0.514 371 S N 2.407 117.967 115.700 -0.233 0.000 2.600 371 S HA 0.098 4.568 4.470 0.000 0.000 0.265 371 S C 0.234 174.422 174.600 -0.687 0.000 1.325 371 S CA -0.423 57.329 58.200 -0.747 0.000 1.002 371 S CB 0.259 62.432 63.200 -1.711 0.000 0.921 371 S HN 0.259 nan 8.310 nan 0.000 0.554 372 D N 1.679 121.733 120.400 -0.578 0.000 2.948 372 D HA 0.255 4.895 4.640 0.000 0.000 0.241 372 D C -0.176 176.248 176.300 0.208 0.000 1.198 372 D CA 0.222 54.187 54.000 -0.058 0.000 0.926 372 D CB -0.655 40.291 40.800 0.243 0.000 1.151 372 D HN 0.520 nan 8.370 nan 0.000 0.441 373 W N -1.755 119.611 121.300 0.110 0.000 2.760 373 W HA 0.553 5.214 4.660 0.000 0.000 0.430 373 W C 0.285 176.852 176.519 0.079 0.000 1.072 373 W CA -0.554 56.838 57.345 0.078 0.000 1.181 373 W CB 0.198 29.693 29.460 0.059 0.000 1.466 373 W HN 0.173 nan 8.180 nan 0.000 0.597 374 G N 0.590 109.627 108.800 0.395 0.000 2.508 374 G HA2 -0.014 3.947 3.960 0.000 0.000 0.220 374 G HA3 -0.014 3.947 3.960 0.000 0.000 0.220 374 G C -1.147 173.767 174.900 0.023 0.000 1.287 374 G CA -0.029 45.178 45.100 0.178 0.000 0.916 374 G HN 1.158 nan 8.290 nan 0.000 0.574 375 D N 1.114 121.468 120.400 -0.076 0.000 2.374 375 D HA 0.508 5.148 4.640 0.000 0.000 0.240 375 D C 0.316 176.540 176.300 -0.127 0.000 1.229 375 D CA -0.048 53.910 54.000 -0.071 0.000 0.895 375 D CB -0.415 40.339 40.800 -0.076 0.000 1.046 375 D HN 0.572 nan 8.370 nan 0.000 0.498 376 I N 2.984 123.500 120.570 -0.089 0.000 2.466 376 I HA 0.486 4.656 4.170 0.000 0.000 0.289 376 I C 0.848 176.899 176.117 -0.109 0.000 1.026 376 I CA -0.978 60.246 61.300 -0.126 0.000 1.078 376 I CB 2.218 40.153 38.000 -0.109 0.000 1.249 376 I HN 0.330 nan 8.210 nan 0.000 0.429 380 I N -0.756 119.867 120.570 0.088 0.000 3.095 380 I HA 0.952 5.122 4.170 0.000 0.000 0.310 380 I C -0.590 175.717 176.117 0.317 0.000 1.196 380 I CA -0.956 60.492 61.300 0.248 0.000 0.985 380 I CB 2.596 40.714 38.000 0.197 0.000 1.250 380 I HN 0.852 nan 8.210 nan 0.000 0.446 381 R N 1.962 122.652 120.500 0.316 0.000 2.673 381 R HA 0.675 5.016 4.340 0.000 0.000 0.281 381 R C -1.205 175.313 176.300 0.363 0.000 0.991 381 R CA -0.996 55.239 56.100 0.225 0.000 0.896 381 R CB 2.684 32.960 30.300 -0.040 0.000 1.201 381 R HN 0.628 nan 8.270 nan 0.000 0.457 382 R N 0.558 121.226 120.500 0.280 0.000 2.514 382 R HA 0.362 4.702 4.340 0.000 0.000 0.301 382 R C -0.652 175.609 176.300 -0.066 0.000 0.962 382 R CA -0.536 55.660 56.100 0.160 0.000 0.882 382 R CB 2.177 32.534 30.300 0.094 0.000 1.143 382 R HN 0.373 nan 8.270 nan 0.000 0.452 383 S N 1.305 116.745 115.700 -0.433 0.000 2.478 383 S HA 0.184 4.655 4.470 0.000 0.000 0.312 383 S C 0.081 174.390 174.600 -0.485 0.000 1.094 383 S CA -0.655 57.035 58.200 -0.850 0.000 1.081 383 S CB 1.199 63.190 63.200 -2.015 0.000 1.007 383 S HN 0.698 nan 8.310 nan 0.000 0.475 384 E N 2.083 122.077 120.200 -0.343 0.000 2.481 384 E HA 0.073 4.424 4.350 0.000 0.000 0.198 384 E C -0.527 175.951 176.600 -0.202 0.000 1.027 384 E CA 0.121 56.392 56.400 -0.215 0.000 0.900 384 E CB 0.323 29.939 29.700 -0.140 0.000 0.993 384 E HN 0.760 nan 8.360 nan 0.000 0.482 385 D N -0.564 119.675 120.400 -0.269 0.000 2.891 385 D HA 0.064 4.704 4.640 0.000 0.000 0.312 385 D C -0.190 175.989 176.300 -0.201 0.000 1.354 385 D CA -0.724 53.157 54.000 -0.197 0.000 0.838 385 D CB -0.283 40.419 40.800 -0.165 0.000 1.117 385 D HN -0.145 nan 8.370 nan 0.000 0.473 386 N N 0.757 119.323 118.700 -0.222 0.000 2.735 386 N HA -0.194 4.547 4.740 0.000 0.000 0.248 386 N C 1.136 176.551 175.510 -0.158 0.000 1.083 386 N CA 1.601 54.559 53.050 -0.154 0.000 0.703 386 N CB -1.188 37.267 38.487 -0.053 0.000 1.005 386 N HN 0.794 nan 8.380 nan 0.000 0.550 387 G N -1.671 106.836 108.800 -0.487 0.000 2.176 387 G HA2 -0.337 3.623 3.960 0.000 0.000 0.232 387 G HA3 -0.337 3.623 3.960 0.000 0.000 0.232 387 G C 0.997 175.785 174.900 -0.187 0.000 0.986 387 G CA 0.645 45.425 45.100 -0.534 0.000 0.643 387 G HN 0.530 nan 8.290 nan 0.000 0.522 388 K N 0.202 120.487 120.400 -0.190 0.000 2.025 388 K HA 0.086 4.406 4.320 0.000 0.000 0.207 388 K C 1.425 177.984 176.600 -0.069 0.000 1.049 388 K CA 1.684 57.941 56.287 -0.050 0.000 0.933 388 K CB -0.149 32.317 32.500 -0.056 0.000 0.714 388 K HN 0.687 nan 8.250 nan 0.000 0.438 389 T N -2.216 112.176 114.554 -0.271 0.000 2.906 389 T HA 0.514 4.864 4.350 0.000 0.000 0.295 389 T C -1.442 172.975 174.700 -0.472 0.000 1.075 389 T CA -0.989 61.007 62.100 -0.173 0.000 1.005 389 T CB 1.319 70.127 68.868 -0.101 0.000 1.136 389 T HN 0.129 nan 8.240 nan 0.000 0.498 390 W N 0.077 121.302 121.300 -0.125 0.000 2.915 390 W HA 0.685 5.345 4.660 0.000 0.000 0.337 390 W C 0.585 177.039 176.519 -0.109 0.000 1.102 390 W CA -0.740 56.518 57.345 -0.145 0.000 1.224 390 W CB 1.843 31.171 29.460 -0.220 0.000 1.416 390 W HN 1.179 nan 8.180 nan 0.000 0.503 391 G N 0.864 109.729 108.800 0.108 0.000 2.588 391 G HA2 0.208 4.168 3.960 0.000 0.000 0.278 391 G HA3 0.208 4.168 3.960 0.000 0.000 0.278 391 G C -0.248 174.694 174.900 0.070 0.000 1.307 391 G CA -0.565 44.574 45.100 0.065 0.000 1.016 391 G HN 0.412 nan 8.290 nan 0.000 0.503 392 D N -0.230 120.202 120.400 0.053 0.000 2.357 392 D HA 0.147 4.787 4.640 0.000 0.000 0.242 392 D C 0.667 177.010 176.300 0.072 0.000 1.153 392 D CA 0.179 54.208 54.000 0.047 0.000 0.918 392 D CB 0.787 41.613 40.800 0.043 0.000 1.181 392 D HN 0.182 nan 8.370 nan 0.000 0.435 393 R N 0.126 120.672 120.500 0.076 0.000 2.623 393 R HA 0.213 4.553 4.340 0.000 0.000 0.271 393 R C -0.514 175.858 176.300 0.121 0.000 1.043 393 R CA -0.126 56.050 56.100 0.127 0.000 1.083 393 R CB 0.479 30.878 30.300 0.166 0.000 0.974 393 R HN 0.139 nan 8.270 nan 0.000 0.436 394 V N 2.903 122.901 119.914 0.141 0.000 2.409 394 V HA 0.148 4.268 4.120 0.000 0.000 0.291 394 V C 0.017 176.150 176.094 0.065 0.000 1.020 394 V CA -0.611 61.769 62.300 0.134 0.000 0.848 394 V CB 1.974 33.931 31.823 0.224 0.000 0.990 394 V HN 0.761 nan 8.190 nan 0.000 0.430 395 T N 6.437 121.011 114.554 0.033 0.000 2.749 395 T HA 0.442 4.793 4.350 0.000 0.000 0.295 395 T C 1.288 175.939 174.700 -0.083 0.000 0.936 395 T CA -0.077 62.001 62.100 -0.036 0.000 1.060 395 T CB 1.045 69.902 68.868 -0.018 0.000 0.904 395 T HN 0.425 nan 8.240 nan 0.000 0.500 396 I N 1.893 122.319 120.570 -0.239 0.000 2.339 396 I HA 0.041 4.211 4.170 0.000 0.000 0.245 396 I C 0.776 176.883 176.117 -0.016 0.000 1.096 396 I CA 0.785 61.893 61.300 -0.321 0.000 1.408 396 I CB 0.280 37.850 38.000 -0.716 0.000 1.092 396 I HN 0.516 nan 8.210 nan 0.000 0.423 397 T N 0.786 115.294 114.554 -0.077 0.000 3.041 397 T HA 0.305 4.656 4.350 0.000 0.000 0.321 397 T C -0.937 173.772 174.700 0.014 0.000 1.184 397 T CA -0.582 61.563 62.100 0.075 0.000 1.050 397 T CB 1.915 70.853 68.868 0.115 0.000 1.159 397 T HN -0.026 nan 8.240 nan 0.000 0.469 398 N N 2.989 121.746 118.700 0.094 0.000 2.664 398 N HA 0.274 5.014 4.740 0.000 0.000 0.268 398 N C -0.908 174.677 175.510 0.126 0.000 1.222 398 N CA -0.364 52.723 53.050 0.061 0.000 0.805 398 N CB 0.778 39.275 38.487 0.017 0.000 1.399 398 N HN 0.554 nan 8.380 nan 0.000 0.547 399 L N 2.549 123.867 121.223 0.158 0.000 2.461 399 L HA 0.285 4.625 4.340 0.000 0.000 0.272 399 L C 1.500 178.486 176.870 0.195 0.000 1.197 399 L CA -0.425 54.547 54.840 0.220 0.000 0.836 399 L CB 0.381 42.579 42.059 0.231 0.000 1.105 399 L HN 0.357 nan 8.230 nan 0.000 0.477 400 R N 1.502 122.144 120.500 0.236 0.000 2.582 400 R HA 0.185 4.525 4.340 0.000 0.000 0.271 400 R C -0.595 175.871 176.300 0.276 0.000 1.078 400 R CA -0.854 55.379 56.100 0.221 0.000 1.127 400 R CB 0.424 30.859 30.300 0.224 0.000 1.038 400 R HN 0.665 nan 8.270 nan 0.000 0.500 401 D N 1.360 121.855 120.400 0.157 0.000 2.360 401 D HA -0.089 4.551 4.640 0.000 0.000 0.242 401 D C -0.579 175.649 176.300 -0.119 0.000 1.184 401 D CA -0.472 53.559 54.000 0.052 0.000 0.930 401 D CB 0.495 41.291 40.800 -0.006 0.000 1.161 401 D HN 0.548 nan 8.370 nan 0.000 0.447 402 N N 1.337 119.740 118.700 -0.496 0.000 2.415 402 N HA 0.072 4.812 4.740 0.000 0.000 0.246 402 N C -1.593 173.630 175.510 -0.478 0.000 1.078 402 N CA -2.080 50.249 53.050 -1.201 0.000 0.942 402 N CB 0.956 38.744 38.487 -1.165 0.000 1.140 402 N HN 0.192 nan 8.380 nan 0.000 0.501 403 P HA -0.099 nan 4.420 nan 0.000 0.228 403 P C 0.178 177.409 177.300 -0.114 0.000 1.151 403 P CA 1.026 64.052 63.100 -0.125 0.000 0.770 403 P CB 0.468 32.144 31.700 -0.040 0.000 0.786 404 K N -0.827 119.479 120.400 -0.158 0.000 2.358 404 K HA 0.292 4.612 4.320 0.000 0.000 0.200 404 K C 0.920 177.455 176.600 -0.107 0.000 1.030 404 K CA -0.344 55.881 56.287 -0.103 0.000 1.097 404 K CB 0.432 32.889 32.500 -0.071 0.000 0.862 404 K HN 0.034 nan 8.250 nan 0.000 0.534 405 A N 1.133 123.864 122.820 -0.147 0.000 2.540 405 A HA 0.084 4.405 4.320 0.000 0.000 0.239 405 A C 1.270 178.813 177.584 -0.068 0.000 1.061 405 A CA 0.203 52.173 52.037 -0.111 0.000 0.758 405 A CB 0.286 19.213 19.000 -0.122 0.000 0.991 405 A HN 0.197 nan 8.150 nan 0.000 0.502 406 S N 0.419 116.088 115.700 -0.052 0.000 2.402 406 S HA -0.075 4.396 4.470 0.000 0.000 0.229 406 S C 0.633 175.214 174.600 -0.030 0.000 1.021 406 S CA 1.509 59.686 58.200 -0.038 0.000 0.974 406 S CB -0.058 63.122 63.200 -0.034 0.000 0.800 406 S HN 0.849 nan 8.310 nan 0.000 0.484 407 D N 0.227 120.610 120.400 -0.029 0.000 2.446 407 D HA 0.339 4.979 4.640 0.000 0.000 0.251 407 D C -2.274 174.029 176.300 0.004 0.000 1.137 407 D CA -2.463 51.530 54.000 -0.012 0.000 0.890 407 D CB 1.455 42.245 40.800 -0.016 0.000 1.071 407 D HN -0.112 nan 8.370 nan 0.000 0.528 408 P HA -0.158 nan 4.420 nan 0.000 0.218 408 P C 1.399 178.748 177.300 0.082 0.000 1.146 408 P CA 1.043 64.155 63.100 0.020 0.000 0.813 408 P CB 0.210 31.915 31.700 0.008 0.000 0.778 409 S N -0.191 115.586 115.700 0.129 0.000 2.442 409 S HA -0.143 4.328 4.470 0.000 0.000 0.236 409 S C 1.465 176.314 174.600 0.414 0.000 1.007 409 S CA 1.299 59.671 58.200 0.287 0.000 0.965 409 S CB -1.274 62.061 63.200 0.224 0.000 0.773 409 S HN 0.382 nan 8.310 nan 0.000 0.504 410 I N -3.087 117.608 120.570 0.208 0.000 3.817 410 I HA 0.596 4.766 4.170 0.000 0.000 0.325 410 I C 1.027 177.182 176.117 0.064 0.000 1.550 410 I CA -0.428 60.958 61.300 0.143 0.000 1.100 410 I CB 0.203 38.154 38.000 -0.081 0.000 1.216 410 I HN 0.125 nan 8.210 nan 0.000 0.481 411 G N 0.559 109.394 108.800 0.058 0.000 3.448 411 G HA2 0.400 4.360 3.960 0.000 0.000 0.261 411 G HA3 0.400 4.360 3.960 0.000 0.000 0.261 411 G C 0.004 174.889 174.900 -0.025 0.000 1.173 411 G CA -0.014 45.079 45.100 -0.012 0.000 0.835 411 G HN 0.333 nan 8.290 nan 0.000 0.534 412 S N 0.032 115.762 115.700 0.048 0.000 2.548 412 S HA 0.568 5.038 4.470 0.000 0.000 0.286 412 S C -2.878 171.806 174.600 0.139 0.000 1.098 412 S CA -0.898 57.349 58.200 0.079 0.000 0.930 412 S CB 2.841 66.084 63.200 0.072 0.000 1.070 412 S HN -0.102 nan 8.310 nan 0.000 0.480 413 P HA 0.228 nan 4.420 nan 0.000 0.269 413 P C -1.185 176.174 177.300 0.098 0.000 1.209 413 P CA -0.207 62.996 63.100 0.173 0.000 0.776 413 P CB 0.467 32.301 31.700 0.224 0.000 0.876 414 V N 3.824 123.789 119.914 0.085 0.000 2.628 414 V HA 0.434 4.554 4.120 0.000 0.000 0.306 414 V C -0.021 176.085 176.094 0.021 0.000 1.045 414 V CA -0.524 61.835 62.300 0.099 0.000 0.905 414 V CB 1.853 33.811 31.823 0.224 0.000 0.997 414 V HN 0.485 nan 8.190 nan 0.000 0.436 415 N N 3.373 122.078 118.700 0.008 0.000 2.296 415 N HA 0.723 5.463 4.740 0.000 0.000 0.294 415 N C -1.274 174.261 175.510 0.042 0.000 1.033 415 N CA -0.281 52.764 53.050 -0.007 0.000 0.839 415 N CB 2.823 41.272 38.487 -0.063 0.000 1.395 415 N HN 0.783 nan 8.380 nan 0.000 0.479 416 I N 0.957 121.595 120.570 0.114 0.000 2.842 416 I HA 0.238 4.409 4.170 0.000 0.000 0.297 416 I C -1.370 174.841 176.117 0.157 0.000 1.380 416 I CA -0.270 61.099 61.300 0.115 0.000 1.018 416 I CB 1.562 39.668 38.000 0.178 0.000 1.311 416 I HN 0.460 nan 8.210 nan 0.000 0.439 420 L N 4.413 125.784 121.223 0.247 0.000 2.331 420 L HA 0.961 5.301 4.340 0.000 0.000 0.275 420 L C -0.572 176.487 176.870 0.315 0.000 1.022 420 L CA -0.963 54.059 54.840 0.302 0.000 0.812 420 L CB 2.015 44.246 42.059 0.287 0.000 1.257 420 L HN 0.509 nan 8.230 nan 0.000 0.435 421 V N 2.123 122.264 119.914 0.378 0.000 3.106 421 V HA 0.280 4.400 4.120 0.000 0.000 0.280 421 V C -1.751 174.599 176.094 0.427 0.000 1.525 421 V CA -0.395 62.125 62.300 0.367 0.000 0.999 421 V CB 2.394 34.432 31.823 0.358 0.000 1.186 421 V HN 0.891 nan 8.190 nan 0.000 0.448 422 Q N 3.494 123.495 119.800 0.335 0.000 2.353 422 Q HA 0.416 4.756 4.340 0.000 0.000 0.268 422 Q C -1.221 174.954 176.000 0.292 0.000 1.045 422 Q CA -0.665 55.312 55.803 0.291 0.000 0.811 422 Q CB 1.929 30.776 28.738 0.182 0.000 1.305 422 Q HN 0.868 nan 8.270 nan 0.000 0.447 423 D N 5.022 125.613 120.400 0.319 0.000 2.317 423 D HA 0.095 4.736 4.640 0.000 0.000 0.252 423 D C -1.585 174.816 176.300 0.168 0.000 1.174 423 D CA -1.702 52.471 54.000 0.289 0.000 0.866 423 D CB 1.573 42.594 40.800 0.369 0.000 1.127 423 D HN 0.447 nan 8.370 nan 0.000 0.467 424 P HA -0.108 nan 4.420 nan 0.000 0.226 424 P C 0.916 178.252 177.300 0.060 0.000 1.153 424 P CA 0.853 64.010 63.100 0.096 0.000 0.777 424 P CB 0.595 32.353 31.700 0.096 0.000 0.794 425 E N 0.335 120.570 120.200 0.058 0.000 2.079 425 E HA -0.065 4.285 4.350 0.000 0.000 0.191 425 E C 1.908 178.463 176.600 -0.075 0.000 0.961 425 E CA 1.404 57.797 56.400 -0.011 0.000 0.823 425 E CB -0.146 29.541 29.700 -0.021 0.000 0.789 425 E HN 0.164 nan 8.360 nan 0.000 0.459 426 T N -1.568 112.923 114.554 -0.105 0.000 3.067 426 T HA 0.075 4.425 4.350 0.000 0.000 0.261 426 T C 0.821 175.480 174.700 -0.069 0.000 1.110 426 T CA 0.442 62.469 62.100 -0.123 0.000 1.113 426 T CB 0.182 68.959 68.868 -0.153 0.000 0.917 426 T HN 0.046 nan 8.240 nan 0.000 0.499 427 K N -0.173 120.213 120.400 -0.023 0.000 3.547 427 K HA -0.173 4.148 4.320 0.000 0.000 0.309 427 K C 0.356 176.919 176.600 -0.061 0.000 1.324 427 K CA 0.843 57.117 56.287 -0.021 0.000 0.988 427 K CB -1.883 30.596 32.500 -0.035 0.000 1.261 427 K HN 0.699 nan 8.250 nan 0.000 0.444 428 R N 1.362 121.799 120.500 -0.104 0.000 2.537 428 R HA 0.316 4.656 4.340 0.000 0.000 0.280 428 R C 0.092 176.196 176.300 -0.326 0.000 1.058 428 R CA 0.019 55.954 56.100 -0.275 0.000 1.057 428 R CB 0.345 30.388 30.300 -0.429 0.000 0.973 428 R HN 0.128 nan 8.270 nan 0.000 0.438 429 I N 5.345 125.716 120.570 -0.333 0.000 2.359 429 I HA 0.274 4.445 4.170 0.000 0.000 0.294 429 I C -0.692 175.345 176.117 -0.134 0.000 0.987 429 I CA -0.605 60.621 61.300 -0.124 0.000 1.225 429 I CB 1.111 39.094 38.000 -0.028 0.000 1.366 429 I HN 0.492 nan 8.210 nan 0.000 0.466 430 F N 3.309 123.489 119.950 0.382 0.000 2.480 430 F HA 0.473 5.000 4.527 0.000 0.000 0.329 430 F C 0.301 176.380 175.800 0.466 0.000 1.091 430 F CA -0.666 57.610 58.000 0.459 0.000 0.972 430 F CB 2.014 41.246 39.000 0.387 0.000 1.150 430 F HN 0.347 nan 8.300 nan 0.000 0.467 431 S N 3.032 119.127 115.700 0.657 0.000 2.707 431 S HA 0.750 5.220 4.470 0.000 0.000 0.312 431 S C -1.013 173.823 174.600 0.395 0.000 1.116 431 S CA -0.600 57.866 58.200 0.444 0.000 1.078 431 S CB 0.367 63.697 63.200 0.217 0.000 0.997 431 S HN 0.522 nan 8.310 nan 0.000 0.477 432 I N 4.403 125.119 120.570 0.243 0.000 2.378 432 I HA 0.591 4.761 4.170 0.000 0.000 0.291 432 I C -0.879 175.275 176.117 0.061 0.000 0.992 432 I CA -0.991 60.292 61.300 -0.028 0.000 1.154 432 I CB 1.370 39.256 38.000 -0.190 0.000 1.315 432 I HN 0.856 nan 8.210 nan 0.000 0.448 433 Y N 2.722 123.027 120.300 0.008 0.000 2.655 433 Y HA 0.606 5.156 4.550 0.000 0.000 0.336 433 Y C -0.931 174.927 175.900 -0.071 0.000 1.154 433 Y CA -1.513 56.581 58.100 -0.009 0.000 1.055 433 Y CB 0.393 38.854 38.460 0.002 0.000 1.295 433 Y HN 0.322 nan 8.280 nan 0.000 0.465 437 P HA 0.055 nan 4.420 nan 0.000 0.275 437 P C -0.521 176.909 177.300 0.217 0.000 1.266 437 P CA -0.307 62.908 63.100 0.192 0.000 0.793 437 P CB 0.680 32.536 31.700 0.261 0.000 1.074 438 E N -0.234 120.106 120.200 0.234 0.000 2.765 438 E HA 0.185 4.536 4.350 0.000 0.000 0.256 438 E C 0.299 176.961 176.600 0.103 0.000 0.935 438 E CA 0.816 57.320 56.400 0.173 0.000 0.954 438 E CB -0.533 29.272 29.700 0.175 0.000 0.908 438 E HN 0.707 nan 8.360 nan 0.000 0.500 439 G N 3.751 112.584 108.800 0.055 0.000 2.350 439 G HA2 -0.086 3.875 3.960 0.000 0.000 0.276 439 G HA3 -0.086 3.875 3.960 0.000 0.000 0.276 439 G C -0.708 174.119 174.900 -0.120 0.000 1.313 439 G CA -0.343 44.736 45.100 -0.034 0.000 0.903 439 G HN 0.447 nan 8.290 nan 0.000 0.490 440 K N 0.686 120.911 120.400 -0.291 0.000 2.745 440 K HA 0.416 4.736 4.320 0.000 0.000 0.223 440 K C 1.530 177.922 176.600 -0.346 0.000 1.057 440 K CA 1.075 57.001 56.287 -0.601 0.000 1.217 440 K CB -0.812 31.188 32.500 -0.834 0.000 0.993 440 K HN 1.623 nan 8.250 nan 0.000 0.478 441 G N 1.698 110.320 108.800 -0.296 0.000 2.652 441 G HA2 -0.397 3.563 3.960 0.000 0.000 0.318 441 G HA3 -0.397 3.563 3.960 0.000 0.000 0.318 441 G C 0.663 174.920 174.900 -1.073 0.000 1.295 441 G CA 0.370 44.982 45.100 -0.813 0.000 0.999 441 G HN 0.384 nan 8.290 nan 0.000 0.548 442 I N 0.271 120.183 120.570 -1.098 0.000 2.530 442 I HA 0.104 4.274 4.170 0.000 0.000 0.257 442 I C 1.927 177.701 176.117 -0.571 0.000 1.179 442 I CA 1.379 62.234 61.300 -0.742 0.000 1.440 442 I CB -0.353 37.170 38.000 -0.794 0.000 1.087 442 I HN 0.352 nan 8.210 nan 0.000 0.440 443 F N 0.258 120.072 119.950 -0.225 0.000 2.645 443 F HA 0.436 4.963 4.527 0.000 0.000 0.300 443 F C 1.179 176.828 175.800 -0.252 0.000 1.115 443 F CA 0.108 57.999 58.000 -0.183 0.000 1.355 443 F CB -0.228 38.679 39.000 -0.156 0.000 1.026 443 F HN 0.085 nan 8.300 nan 0.000 0.536 447 S N 0.831 116.504 115.700 -0.046 0.000 2.425 447 S HA 0.208 4.678 4.470 0.000 0.000 0.225 447 S C 0.157 174.733 174.600 -0.039 0.000 1.024 447 S CA 0.722 58.895 58.200 -0.045 0.000 0.951 447 S CB -0.206 62.978 63.200 -0.026 0.000 0.796 447 S HN 0.607 nan 8.310 nan 0.000 0.498 448 Q N 1.820 121.599 119.800 -0.035 0.000 2.282 448 Q HA 0.330 4.670 4.340 0.000 0.000 0.260 448 Q C -0.776 175.206 176.000 -0.031 0.000 0.964 448 Q CA -0.375 55.411 55.803 -0.029 0.000 0.880 448 Q CB 1.694 30.414 28.738 -0.029 0.000 1.286 448 Q HN 0.338 nan 8.270 nan 0.000 0.445 449 K N 1.925 122.314 120.400 -0.017 0.000 2.382 449 K HA 0.076 4.397 4.320 0.000 0.000 0.275 449 K C -0.647 175.945 176.600 -0.014 0.000 1.009 449 K CA 0.311 56.592 56.287 -0.010 0.000 0.970 449 K CB 0.581 33.088 32.500 0.011 0.000 0.934 449 K HN 0.472 nan 8.250 nan 0.000 0.479 450 E N 3.431 123.628 120.200 -0.006 0.000 2.191 450 E HA 0.096 4.447 4.350 0.000 0.000 0.263 450 E C -1.013 175.653 176.600 0.111 0.000 0.881 450 E CA -0.821 55.582 56.400 0.005 0.000 0.757 450 E CB 1.560 31.221 29.700 -0.064 0.000 1.147 450 E HN 0.514 nan 8.360 nan 0.000 0.414 451 E N 1.402 121.711 120.200 0.182 0.000 2.465 451 E HA -0.012 4.339 4.350 0.000 0.000 0.260 451 E C 0.273 176.972 176.600 0.166 0.000 0.980 451 E CA 0.140 56.641 56.400 0.169 0.000 0.927 451 E CB 1.289 31.095 29.700 0.177 0.000 0.934 451 E HN 0.681 nan 8.360 nan 0.000 0.459 452 A N 3.981 126.815 122.820 0.024 0.000 2.140 452 A HA 0.107 4.427 4.320 0.000 0.000 0.209 452 A C -0.119 177.114 177.584 -0.586 0.000 1.181 452 A CA 0.527 52.425 52.037 -0.230 0.000 0.824 452 A CB 0.317 19.115 19.000 -0.336 0.000 0.879 452 A HN 0.517 nan 8.150 nan 0.000 0.480 453 Y N -1.189 119.179 120.300 0.112 0.000 2.576 453 Y HA 0.633 5.184 4.550 0.000 0.000 0.346 453 Y C -0.158 175.780 175.900 0.063 0.000 1.018 453 Y CA -1.082 57.069 58.100 0.085 0.000 1.050 453 Y CB 1.669 40.167 38.460 0.063 0.000 1.280 453 Y HN 0.007 nan 8.280 nan 0.000 0.474 454 K N 2.061 122.595 120.400 0.223 0.000 2.507 454 K HA 0.411 4.731 4.320 0.000 0.000 0.251 454 K C -1.561 175.112 176.600 0.121 0.000 0.943 454 K CA -0.761 55.613 56.287 0.146 0.000 0.794 454 K CB 1.352 33.921 32.500 0.115 0.000 1.188 454 K HN 0.650 nan 8.250 nan 0.000 0.428 455 K N 4.304 124.743 120.400 0.064 0.000 2.234 455 K HA 0.422 4.742 4.320 0.000 0.000 0.282 455 K C -0.586 176.028 176.600 0.024 0.000 1.039 455 K CA -0.372 55.913 56.287 -0.002 0.000 0.928 455 K CB 0.850 33.340 32.500 -0.017 0.000 1.039 455 K HN 0.503 nan 8.250 nan 0.000 0.470 456 I N 3.073 123.643 120.570 -0.001 0.000 2.529 456 I HA 0.057 4.228 4.170 0.000 0.000 0.284 456 I C -0.852 175.275 176.117 0.017 0.000 1.088 456 I CA -0.492 60.846 61.300 0.063 0.000 1.062 456 I CB 1.857 39.982 38.000 0.207 0.000 1.218 456 I HN 0.691 nan 8.210 nan 0.000 0.442 457 D N 5.156 125.560 120.400 0.006 0.000 2.699 457 D HA -0.172 4.469 4.640 0.000 0.000 0.239 457 D C 1.113 177.389 176.300 -0.040 0.000 1.136 457 D CA 1.461 55.457 54.000 -0.007 0.000 0.668 457 D CB -0.823 39.984 40.800 0.012 0.000 1.060 457 D HN 1.181 nan 8.370 nan 0.000 0.429 458 G N -0.568 108.200 108.800 -0.052 0.000 2.166 458 G HA2 -0.358 3.602 3.960 0.000 0.000 0.260 458 G HA3 -0.358 3.602 3.960 0.000 0.000 0.260 458 G C 0.205 175.028 174.900 -0.128 0.000 0.986 458 G CA 0.821 45.878 45.100 -0.071 0.000 0.683 458 G HN 0.353 nan 8.290 nan 0.000 0.527 459 K N 0.772 121.053 120.400 -0.199 0.000 2.292 459 K HA 0.564 4.884 4.320 0.000 0.000 0.257 459 K C -0.211 176.064 176.600 -0.543 0.000 0.940 459 K CA -0.379 55.669 56.287 -0.398 0.000 0.811 459 K CB 1.684 33.867 32.500 -0.527 0.000 1.120 459 K HN 0.084 nan 8.250 nan 0.000 0.428 460 T N 3.282 117.553 114.554 -0.473 0.000 2.767 460 T HA 0.449 4.799 4.350 0.000 0.000 0.288 460 T C -0.640 173.843 174.700 -0.361 0.000 0.963 460 T CA -0.259 61.652 62.100 -0.315 0.000 1.019 460 T CB 0.077 68.833 68.868 -0.187 0.000 0.923 460 T HN 0.199 nan 8.240 nan 0.000 0.468 461 Y N 1.291 121.640 120.300 0.081 0.000 2.485 461 Y HA 0.451 5.001 4.550 0.000 0.000 0.345 461 Y C 0.421 176.425 175.900 0.174 0.000 0.998 461 Y CA -1.347 56.803 58.100 0.083 0.000 1.059 461 Y CB 1.567 40.028 38.460 0.001 0.000 1.234 461 Y HN 0.525 nan 8.280 nan 0.000 0.461 462 Q N 2.284 122.280 119.800 0.328 0.000 2.327 462 Q HA 0.453 4.793 4.340 0.000 0.000 0.254 462 Q C -0.953 175.060 176.000 0.022 0.000 0.952 462 Q CA -0.226 55.666 55.803 0.149 0.000 0.884 462 Q CB 0.672 29.480 28.738 0.118 0.000 1.224 462 Q HN 0.680 nan 8.270 nan 0.000 0.422 463 I N 4.005 124.515 120.570 -0.100 0.000 2.532 463 I HA 0.236 4.406 4.170 0.000 0.000 0.292 463 I C -0.346 175.638 176.117 -0.222 0.000 1.014 463 I CA -0.511 60.683 61.300 -0.176 0.000 1.340 463 I CB 0.870 38.701 38.000 -0.281 0.000 1.422 463 I HN 0.545 nan 8.210 nan 0.000 0.528 464 L N 5.441 126.513 121.223 -0.253 0.000 2.386 464 L HA 0.458 4.798 4.340 0.000 0.000 0.271 464 L C -1.345 175.413 176.870 -0.186 0.000 0.993 464 L CA -0.747 53.997 54.840 -0.160 0.000 0.819 464 L CB 1.913 43.877 42.059 -0.158 0.000 1.294 464 L HN 0.389 nan 8.230 nan 0.000 0.414 465 Y N 1.706 122.108 120.300 0.171 0.000 2.387 465 Y HA 0.580 5.130 4.550 0.000 0.000 0.336 465 Y C -0.000 175.956 175.900 0.093 0.000 1.067 465 Y CA -0.621 57.578 58.100 0.164 0.000 1.114 465 Y CB 1.808 40.332 38.460 0.105 0.000 1.208 465 Y HN 0.410 nan 8.280 nan 0.000 0.458 466 R N 2.221 122.852 120.500 0.218 0.000 2.513 466 R HA 0.267 4.607 4.340 0.000 0.000 0.301 466 R C -0.947 175.361 176.300 0.013 0.000 0.968 466 R CA -0.718 55.341 56.100 -0.069 0.000 0.872 466 R CB 0.995 31.131 30.300 -0.273 0.000 1.177 466 R HN 0.651 nan 8.270 nan 0.000 0.444 467 E N 1.991 122.160 120.200 -0.052 0.000 2.529 467 E HA 0.018 4.368 4.350 0.000 0.000 0.259 467 E C 0.784 177.380 176.600 -0.007 0.000 0.966 467 E CA 1.657 58.045 56.400 -0.021 0.000 0.937 467 E CB 0.934 30.605 29.700 -0.047 0.000 0.923 467 E HN 0.974 nan 8.360 nan 0.000 0.468 468 G N 3.452 112.264 108.800 0.021 0.000 2.195 468 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 468 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 468 G C 0.117 175.054 174.900 0.062 0.000 0.984 468 G CA 0.185 45.303 45.100 0.029 0.000 0.633 468 G HN 0.487 nan 8.290 nan 0.000 0.525 469 E N -0.618 119.642 120.200 0.101 0.000 2.248 469 E HA 0.497 4.847 4.350 0.000 0.000 0.267 469 E C 0.634 177.335 176.600 0.169 0.000 0.877 469 E CA -0.716 55.772 56.400 0.146 0.000 0.759 469 E CB 2.017 31.857 29.700 0.234 0.000 1.182 469 E HN 0.119 nan 8.360 nan 0.000 0.418 470 K N 1.854 122.337 120.400 0.138 0.000 2.211 470 K HA 0.079 4.399 4.320 0.000 0.000 0.201 470 K C 0.769 177.480 176.600 0.185 0.000 1.052 470 K CA 0.435 56.809 56.287 0.144 0.000 0.973 470 K CB 0.069 32.625 32.500 0.092 0.000 0.766 470 K HN 0.594 nan 8.250 nan 0.000 0.466 471 G N 0.636 109.519 108.800 0.138 0.000 2.559 471 G HA2 0.300 4.260 3.960 0.000 0.000 0.235 471 G HA3 0.300 4.260 3.960 0.000 0.000 0.235 471 G C -0.776 174.193 174.900 0.116 0.000 1.266 471 G CA -0.125 45.025 45.100 0.085 0.000 0.847 471 G HN 0.359 nan 8.290 nan 0.000 0.583 472 A N 1.405 124.244 122.820 0.032 0.000 2.252 472 A HA 0.620 4.940 4.320 0.000 0.000 0.309 472 A C -0.615 176.935 177.584 -0.057 0.000 1.285 472 A CA -0.547 51.465 52.037 -0.041 0.000 0.900 472 A CB 0.226 19.181 19.000 -0.075 0.000 1.157 472 A HN 0.576 nan 8.150 nan 0.000 0.536 473 Y N 1.130 121.356 120.300 -0.124 0.000 2.298 473 Y HA 0.487 5.037 4.550 0.000 0.000 0.329 473 Y C 1.437 177.242 175.900 -0.158 0.000 1.293 473 Y CA 0.550 58.582 58.100 -0.113 0.000 1.388 473 Y CB 1.358 39.719 38.460 -0.166 0.000 1.309 473 Y HN 0.735 nan 8.280 nan 0.000 0.544 474 T N -0.877 113.686 114.554 0.015 0.000 2.906 474 T HA 0.690 5.041 4.350 0.000 0.000 0.295 474 T C -0.912 173.734 174.700 -0.090 0.000 1.061 474 T CA -0.872 61.193 62.100 -0.057 0.000 1.000 474 T CB 1.216 70.012 68.868 -0.121 0.000 1.103 474 T HN 0.409 nan 8.240 nan 0.000 0.486 475 I N 2.453 122.974 120.570 -0.082 0.000 2.307 475 I HA 0.432 4.602 4.170 0.000 0.000 0.289 475 I C 0.843 176.888 176.117 -0.118 0.000 1.021 475 I CA -0.766 60.494 61.300 -0.067 0.000 1.224 475 I CB 0.901 38.888 38.000 -0.023 0.000 1.376 475 I HN 0.509 nan 8.210 nan 0.000 0.470 476 R N 3.969 124.354 120.500 -0.192 0.000 3.139 476 R HA 0.326 4.667 4.340 0.000 0.000 0.218 476 R C -0.220 176.056 176.300 -0.040 0.000 1.637 476 R CA -0.946 54.959 56.100 -0.325 0.000 0.971 476 R CB 0.255 30.068 30.300 -0.812 0.000 2.211 476 R HN 0.524 nan 8.270 nan 0.000 0.535 477 E N 2.275 122.465 120.200 -0.016 0.000 2.568 477 E HA -0.180 4.170 4.350 0.000 0.000 0.262 477 E C -0.451 176.175 176.600 0.043 0.000 0.961 477 E CA 0.272 56.697 56.400 0.041 0.000 0.945 477 E CB -0.050 29.675 29.700 0.041 0.000 0.924 477 E HN 0.579 nan 8.360 nan 0.000 0.467 478 N N 2.217 120.935 118.700 0.031 0.000 2.828 478 N HA -0.225 4.515 4.740 0.000 0.000 0.248 478 N C 0.930 176.446 175.510 0.011 0.000 1.044 478 N CA 1.619 54.679 53.050 0.017 0.000 0.851 478 N CB -1.671 36.826 38.487 0.016 0.000 1.136 478 N HN 1.053 nan 8.380 nan 0.000 0.572 479 G N -1.500 107.310 108.800 0.017 0.000 2.159 479 G HA2 -0.337 3.623 3.960 0.000 0.000 0.256 479 G HA3 -0.337 3.623 3.960 0.000 0.000 0.256 479 G C 0.214 175.123 174.900 0.014 0.000 0.977 479 G CA 0.747 45.851 45.100 0.007 0.000 0.652 479 G HN 0.496 nan 8.290 nan 0.000 0.531 480 T N 1.106 115.689 114.554 0.048 0.000 2.867 480 T HA 0.386 4.736 4.350 0.000 0.000 0.297 480 T C 0.793 175.553 174.700 0.100 0.000 0.989 480 T CA 0.118 62.257 62.100 0.064 0.000 1.159 480 T CB 1.892 70.827 68.868 0.112 0.000 0.928 480 T HN 0.429 nan 8.240 nan 0.000 0.538 481 V N 4.916 124.833 119.914 0.004 0.000 2.461 481 V HA 0.251 4.371 4.120 0.000 0.000 0.275 481 V C -0.480 175.620 176.094 0.009 0.000 1.047 481 V CA -0.473 61.801 62.300 -0.042 0.000 0.955 481 V CB -0.008 31.647 31.823 -0.280 0.000 0.988 481 V HN 0.693 nan 8.190 nan 0.000 0.471 482 Y N 2.361 122.605 120.300 -0.093 0.000 2.387 482 Y HA 0.468 5.019 4.550 0.000 0.000 0.336 482 Y C 1.070 176.934 175.900 -0.060 0.000 1.067 482 Y CA -0.795 57.261 58.100 -0.072 0.000 1.114 482 Y CB 1.763 40.131 38.460 -0.155 0.000 1.208 482 Y HN 0.790 nan 8.280 nan 0.000 0.458 483 T N -0.100 114.449 114.554 -0.009 0.000 2.748 483 T HA 0.112 4.462 4.350 0.000 0.000 0.304 483 T C -1.977 172.509 174.700 -0.356 0.000 1.041 483 T CA -1.380 60.512 62.100 -0.348 0.000 1.033 483 T CB 0.866 69.620 68.868 -0.191 0.000 0.995 483 T HN 0.372 nan 8.240 nan 0.000 0.536 484 P HA -0.076 nan 4.420 nan 0.000 0.218 484 P C 1.123 178.344 177.300 -0.131 0.000 1.148 484 P CA 1.023 63.958 63.100 -0.276 0.000 0.822 484 P CB -0.069 31.475 31.700 -0.261 0.000 0.784 485 D N -1.813 118.517 120.400 -0.116 0.000 2.336 485 D HA 0.035 4.675 4.640 0.000 0.000 0.229 485 D C 1.114 177.409 176.300 -0.008 0.000 1.061 485 D CA 0.675 54.647 54.000 -0.047 0.000 0.875 485 D CB -0.731 40.047 40.800 -0.036 0.000 0.904 485 D HN 0.185 nan 8.370 nan 0.000 0.525 486 G N 0.864 109.670 108.800 0.009 0.000 2.149 486 G HA2 -0.273 3.687 3.960 0.000 0.000 0.235 486 G HA3 -0.273 3.687 3.960 0.000 0.000 0.235 486 G C -0.130 174.898 174.900 0.212 0.000 1.018 486 G CA -0.108 45.052 45.100 0.101 0.000 0.728 486 G HN 0.405 nan 8.290 nan 0.000 0.508 487 K N 0.139 120.605 120.400 0.110 0.000 2.221 487 K HA 0.713 5.033 4.320 0.000 0.000 0.258 487 K C 0.614 177.035 176.600 -0.298 0.000 0.944 487 K CA -0.181 56.100 56.287 -0.009 0.000 0.823 487 K CB 1.935 34.418 32.500 -0.029 0.000 1.113 487 K HN 0.528 nan 8.250 nan 0.000 0.431 488 A N 1.996 124.430 122.820 -0.644 0.000 2.498 488 A HA 0.175 4.495 4.320 0.000 0.000 0.239 488 A C 0.500 177.845 177.584 -0.399 0.000 1.068 488 A CA 0.131 51.575 52.037 -0.989 0.000 0.766 488 A CB -0.095 18.444 19.000 -0.769 0.000 1.003 488 A HN 0.792 nan 8.150 nan 0.000 0.497 489 T N -1.226 113.156 114.554 -0.287 0.000 2.870 489 T HA 0.510 4.860 4.350 0.000 0.000 0.277 489 T C 0.334 174.978 174.700 -0.093 0.000 1.000 489 T CA 0.075 62.140 62.100 -0.058 0.000 0.982 489 T CB 1.275 70.260 68.868 0.194 0.000 1.249 489 T HN 0.618 nan 8.240 nan 0.000 0.589 490 D N -1.235 119.088 120.400 -0.128 0.000 2.328 490 D HA 0.056 4.696 4.640 0.000 0.000 0.221 490 D C -0.377 175.783 176.300 -0.234 0.000 1.072 490 D CA -0.228 53.652 54.000 -0.201 0.000 0.850 490 D CB -0.536 40.117 40.800 -0.246 0.000 0.922 490 D HN 0.593 nan 8.370 nan 0.000 0.516 491 Y N 1.294 121.592 120.300 -0.003 0.000 2.335 491 Y HA 0.433 4.983 4.550 0.000 0.000 0.323 491 Y C 1.122 177.000 175.900 -0.036 0.000 1.224 491 Y CA -0.821 57.287 58.100 0.014 0.000 1.241 491 Y CB 1.244 39.719 38.460 0.026 0.000 1.235 491 Y HN -0.113 nan 8.280 nan 0.000 0.492 492 R N -0.070 120.535 120.500 0.175 0.000 2.643 492 R HA 0.800 5.140 4.340 0.000 0.000 0.269 492 R C -2.460 173.899 176.300 0.097 0.000 1.037 492 R CA -0.940 55.208 56.100 0.080 0.000 0.894 492 R CB 1.186 31.507 30.300 0.035 0.000 1.238 492 R HN 0.416 nan 8.270 nan 0.000 0.459 493 V N 2.087 122.018 119.914 0.027 0.000 2.547 493 V HA 0.277 4.397 4.120 0.000 0.000 0.299 493 V C 0.107 176.212 176.094 0.017 0.000 1.040 493 V CA -0.978 61.326 62.300 0.007 0.000 0.913 493 V CB 1.963 33.745 31.823 -0.068 0.000 0.992 493 V HN 0.581 nan 8.190 nan 0.000 0.449 494 V N 5.810 125.750 119.914 0.043 0.000 2.381 494 V HA 0.030 4.150 4.120 0.000 0.000 0.257 494 V C 1.032 177.128 176.094 0.004 0.000 1.057 494 V CA 0.525 62.847 62.300 0.037 0.000 1.013 494 V CB 0.925 32.806 31.823 0.096 0.000 1.069 494 V HN 0.841 nan 8.190 nan 0.000 0.484 495 V N 0.171 120.079 119.914 -0.010 0.000 3.590 495 V HA 0.335 4.455 4.120 0.000 0.000 0.265 495 V C 0.467 176.537 176.094 -0.040 0.000 1.239 495 V CA 0.495 62.778 62.300 -0.028 0.000 1.117 495 V CB 0.153 31.964 31.823 -0.020 0.000 0.818 495 V HN 0.705 nan 8.190 nan 0.000 0.451 496 D N 3.079 123.469 120.400 -0.016 0.000 2.502 496 D HA 0.326 4.966 4.640 0.000 0.000 0.301 496 D C -2.676 173.650 176.300 0.042 0.000 1.202 496 D CA -0.896 53.098 54.000 -0.010 0.000 0.878 496 D CB 1.388 42.185 40.800 -0.004 0.000 1.062 496 D HN 0.385 nan 8.370 nan 0.000 0.499 497 P HA -0.019 nan 4.420 nan 0.000 0.266 497 P C 0.842 178.325 177.300 0.305 0.000 1.195 497 P CA -0.131 63.090 63.100 0.202 0.000 0.768 497 P CB 1.640 33.505 31.700 0.276 0.000 0.838 498 V N -1.006 119.031 119.914 0.205 0.000 3.451 498 V HA 0.262 4.382 4.120 0.000 0.000 0.288 498 V C 0.669 176.782 176.094 0.031 0.000 1.502 498 V CA 0.077 62.458 62.300 0.135 0.000 1.026 498 V CB -0.460 31.411 31.823 0.081 0.000 0.840 498 V HN 0.244 nan 8.190 nan 0.000 0.437 499 K N 1.717 122.136 120.400 0.032 0.000 2.138 499 K HA 0.416 4.736 4.320 0.000 0.000 0.251 499 K C -2.530 173.982 176.600 -0.146 0.000 1.015 499 K CA -1.696 54.578 56.287 -0.022 0.000 0.917 499 K CB 0.225 32.744 32.500 0.031 0.000 1.021 499 K HN 0.147 nan 8.250 nan 0.000 0.485 500 P HA -0.102 nan 4.420 nan 0.000 0.265 500 P C -0.344 176.854 177.300 -0.169 0.000 1.193 500 P CA 0.807 63.808 63.100 -0.165 0.000 0.765 500 P CB 0.567 32.223 31.700 -0.073 0.000 0.823 501 A N 3.495 126.166 122.820 -0.249 0.000 3.153 501 A HA -0.286 4.034 4.320 0.000 0.000 0.265 501 A C 0.598 178.195 177.584 0.022 0.000 1.212 501 A CA 1.093 53.067 52.037 -0.105 0.000 1.018 501 A CB -2.976 16.017 19.000 -0.013 0.000 1.130 501 A HN 0.635 nan 8.150 nan 0.000 0.873 502 Y N -1.570 118.777 120.300 0.078 0.000 3.305 502 Y HA -0.295 4.256 4.550 0.000 0.000 0.212 502 Y C 1.589 177.561 175.900 0.120 0.000 1.248 502 Y CA 1.331 59.485 58.100 0.090 0.000 1.359 502 Y CB -2.515 35.999 38.460 0.089 0.000 1.407 502 Y HN 1.267 nan 8.280 nan 0.000 0.572 503 S N -0.941 114.862 115.700 0.172 0.000 2.547 503 S HA -0.139 4.332 4.470 0.000 0.000 0.235 503 S C 1.324 176.032 174.600 0.180 0.000 0.980 503 S CA 0.959 59.262 58.200 0.172 0.000 0.941 503 S CB -0.022 63.246 63.200 0.114 0.000 0.763 503 S HN 0.668 nan 8.310 nan 0.000 0.532 504 D N 0.593 121.099 120.400 0.176 0.000 2.349 504 D HA 0.068 4.708 4.640 0.000 0.000 0.214 504 D C 0.467 176.860 176.300 0.154 0.000 1.063 504 D CA -0.181 53.911 54.000 0.153 0.000 0.847 504 D CB -0.326 40.562 40.800 0.147 0.000 0.933 504 D HN 0.419 nan 8.370 nan 0.000 0.513 505 K N 0.609 121.137 120.400 0.213 0.000 2.451 505 K HA 0.228 4.548 4.320 0.000 0.000 0.280 505 K C 1.061 177.755 176.600 0.157 0.000 1.020 505 K CA 1.126 57.536 56.287 0.205 0.000 1.008 505 K CB 0.107 32.772 32.500 0.275 0.000 0.917 505 K HN 0.168 nan 8.250 nan 0.000 0.478 506 G N 3.026 111.788 108.800 -0.064 0.000 2.195 506 G HA2 -0.219 3.741 3.960 0.000 0.000 0.246 506 G HA3 -0.219 3.741 3.960 0.000 0.000 0.246 506 G C -0.392 174.286 174.900 -0.369 0.000 0.984 506 G CA 0.114 44.916 45.100 -0.497 0.000 0.633 506 G HN 0.739 nan 8.290 nan 0.000 0.525 507 D N 0.707 121.014 120.400 -0.155 0.000 2.493 507 D HA 0.315 4.956 4.640 0.000 0.000 0.240 507 D C 0.484 176.746 176.300 -0.064 0.000 1.142 507 D CA 0.112 54.032 54.000 -0.133 0.000 0.872 507 D CB 0.923 41.736 40.800 0.020 0.000 1.173 507 D HN 0.183 nan 8.370 nan 0.000 0.467 508 L N 4.388 125.517 121.223 -0.156 0.000 2.287 508 L HA 0.327 4.667 4.340 0.000 0.000 0.287 508 L C -1.295 175.551 176.870 -0.041 0.000 1.022 508 L CA -0.496 54.324 54.840 -0.033 0.000 0.814 508 L CB 0.069 42.103 42.059 -0.043 0.000 1.217 508 L HN 0.323 nan 8.230 nan 0.000 0.420 509 Y N 3.808 124.149 120.300 0.068 0.000 2.487 509 Y HA 0.437 4.987 4.550 0.000 0.000 0.337 509 Y C 0.121 176.098 175.900 0.129 0.000 1.076 509 Y CA -0.624 57.522 58.100 0.076 0.000 1.115 509 Y CB 1.770 40.246 38.460 0.027 0.000 1.235 509 Y HN 0.441 nan 8.280 nan 0.000 0.468 510 K N 1.872 122.402 120.400 0.217 0.000 2.572 510 K HA 0.518 4.838 4.320 0.000 0.000 0.244 510 K C 0.301 176.900 176.600 -0.002 0.000 0.965 510 K CA 0.335 56.611 56.287 -0.020 0.000 0.943 510 K CB 0.400 32.838 32.500 -0.102 0.000 1.154 510 K HN 0.914 nan 8.250 nan 0.000 0.447 511 G N 3.725 112.510 108.800 -0.025 0.000 2.536 511 G HA2 -0.345 3.615 3.960 0.000 0.000 0.280 511 G HA3 -0.345 3.615 3.960 0.000 0.000 0.280 511 G C 0.241 175.170 174.900 0.047 0.000 1.152 511 G CA 0.300 45.391 45.100 -0.015 0.000 0.970 511 G HN 0.652 nan 8.290 nan 0.000 0.549 512 N N 1.226 119.962 118.700 0.060 0.000 2.235 512 N HA 0.259 4.999 4.740 0.000 0.000 0.209 512 N C 0.458 176.114 175.510 0.244 0.000 1.122 512 N CA 0.482 53.588 53.050 0.093 0.000 0.845 512 N CB 0.732 39.238 38.487 0.032 0.000 1.004 512 N HN 0.559 nan 8.380 nan 0.000 0.499 513 Q N 1.250 121.194 119.800 0.240 0.000 2.303 513 Q HA 0.233 4.573 4.340 0.000 0.000 0.257 513 Q C -1.044 174.994 176.000 0.064 0.000 0.941 513 Q CA -0.841 55.057 55.803 0.160 0.000 0.931 513 Q CB 0.884 29.661 28.738 0.066 0.000 1.215 513 Q HN 0.128 nan 8.270 nan 0.000 0.437 514 L N 5.384 126.501 121.223 -0.177 0.000 2.369 514 L HA 0.114 4.454 4.340 0.000 0.000 0.279 514 L C -0.331 176.365 176.870 -0.290 0.000 1.108 514 L CA 0.782 55.213 54.840 -0.682 0.000 0.852 514 L CB 0.415 42.122 42.059 -0.586 0.000 1.169 514 L HN 0.893 nan 8.230 nan 0.000 0.452 515 L N 4.614 125.691 121.223 -0.244 0.000 2.425 515 L HA 0.494 4.834 4.340 0.000 0.000 0.215 515 L C 1.116 177.947 176.870 -0.066 0.000 1.065 515 L CA 0.535 55.325 54.840 -0.083 0.000 0.842 515 L CB 0.024 42.091 42.059 0.015 0.000 1.033 515 L HN 0.864 nan 8.230 nan 0.000 0.474 516 G N -0.701 108.024 108.800 -0.127 0.000 2.485 516 G HA2 0.122 4.082 3.960 0.000 0.000 0.182 516 G HA3 0.122 4.082 3.960 0.000 0.000 0.182 516 G C -1.925 172.780 174.900 -0.325 0.000 1.172 516 G CA -0.452 44.590 45.100 -0.097 0.000 0.996 516 G HN 0.064 nan 8.290 nan 0.000 0.496 517 N N -0.729 117.625 118.700 -0.577 0.000 2.324 517 N HA 0.384 5.124 4.740 0.000 0.000 0.285 517 N C 1.118 176.263 175.510 -0.607 0.000 1.076 517 N CA -0.422 52.130 53.050 -0.830 0.000 0.864 517 N CB 1.823 39.345 38.487 -1.609 0.000 1.632 517 N HN 0.713 nan 8.380 nan 0.000 0.478 518 I N -0.139 120.128 120.570 -0.505 0.000 3.083 518 I HA -0.048 4.122 4.170 0.000 0.000 0.273 518 I C 0.097 176.115 176.117 -0.165 0.000 1.297 518 I CA 0.896 62.007 61.300 -0.315 0.000 1.452 518 I CB -0.299 37.504 38.000 -0.329 0.000 1.078 518 I HN 0.584 nan 8.210 nan 0.000 0.484 519 Y N 0.314 120.568 120.300 -0.077 0.000 2.482 519 Y HA 0.331 4.882 4.550 0.000 0.000 0.270 519 Y C 0.908 176.968 175.900 0.266 0.000 1.152 519 Y CA -0.758 57.387 58.100 0.074 0.000 1.292 519 Y CB 0.055 38.570 38.460 0.092 0.000 1.070 519 Y HN 0.010 nan 8.280 nan 0.000 0.528 520 F N 1.114 121.161 119.950 0.162 0.000 2.412 520 F HA 0.086 4.613 4.527 0.000 0.000 0.348 520 F C 1.268 177.120 175.800 0.088 0.000 1.102 520 F CA -0.219 57.845 58.000 0.106 0.000 1.196 520 F CB 1.349 40.384 39.000 0.058 0.000 1.144 520 F HN -0.040 nan 8.300 nan 0.000 0.541 521 T N -2.677 112.028 114.554 0.253 0.000 3.004 521 T HA 0.112 4.462 4.350 0.000 0.000 0.266 521 T C 0.293 175.042 174.700 0.082 0.000 0.986 521 T CA 0.125 62.315 62.100 0.150 0.000 0.902 521 T CB 0.148 69.091 68.868 0.126 0.000 1.118 521 T HN 0.630 nan 8.240 nan 0.000 0.522 522 T N -0.415 114.174 114.554 0.057 0.000 2.901 522 T HA 0.469 4.819 4.350 0.000 0.000 0.293 522 T C -0.359 174.340 174.700 -0.000 0.000 1.084 522 T CA -0.668 61.439 62.100 0.012 0.000 1.008 522 T CB 0.895 69.753 68.868 -0.017 0.000 1.170 522 T HN 0.240 nan 8.240 nan 0.000 0.509 523 N N 0.831 119.525 118.700 -0.010 0.000 2.702 523 N HA -0.177 4.563 4.740 0.000 0.000 0.255 523 N C -0.560 174.954 175.510 0.007 0.000 0.983 523 N CA 0.307 53.348 53.050 -0.014 0.000 0.768 523 N CB -0.921 37.544 38.487 -0.036 0.000 0.918 523 N HN 0.584 nan 8.380 nan 0.000 0.540 524 K N 0.124 120.543 120.400 0.032 0.000 2.355 524 K HA 0.050 4.371 4.320 0.000 0.000 0.270 524 K C 1.569 178.192 176.600 0.038 0.000 1.003 524 K CA 0.697 57.027 56.287 0.071 0.000 0.957 524 K CB 0.490 33.025 32.500 0.059 0.000 0.939 524 K HN 0.272 nan 8.250 nan 0.000 0.482 525 T N -2.922 111.670 114.554 0.064 0.000 3.023 525 T HA 0.016 4.367 4.350 0.000 0.000 0.253 525 T C 0.715 175.413 174.700 -0.002 0.000 1.038 525 T CA -0.337 61.780 62.100 0.029 0.000 0.962 525 T CB 0.145 69.042 68.868 0.048 0.000 1.018 525 T HN 0.492 nan 8.240 nan 0.000 0.521 526 S N 1.046 116.734 115.700 -0.021 0.000 2.648 526 S HA 0.642 5.113 4.470 0.000 0.000 0.305 526 S C -2.546 171.925 174.600 -0.215 0.000 1.094 526 S CA -1.407 56.743 58.200 -0.084 0.000 0.983 526 S CB 1.920 65.088 63.200 -0.052 0.000 1.101 526 S HN -0.091 nan 8.310 nan 0.000 0.514 527 P HA 0.297 nan 4.420 nan 0.000 0.240 527 P C -0.763 175.965 177.300 -0.953 0.000 1.190 527 P CA 0.418 63.029 63.100 -0.814 0.000 0.781 527 P CB -0.087 30.853 31.700 -1.266 0.000 0.931 528 F N 0.725 120.512 119.950 -0.272 0.000 2.522 528 F HA 0.565 5.092 4.527 0.000 0.000 0.324 528 F C 0.928 176.655 175.800 -0.122 0.000 1.077 528 F CA -1.081 56.776 58.000 -0.238 0.000 0.944 528 F CB 1.724 40.521 39.000 -0.339 0.000 1.175 528 F HN -0.314 nan 8.300 nan 0.000 0.468 529 R N 2.351 122.949 120.500 0.163 0.000 2.707 529 R HA 0.789 5.129 4.340 0.000 0.000 0.272 529 R C -1.186 175.233 176.300 0.200 0.000 1.011 529 R CA -0.996 55.195 56.100 0.151 0.000 0.893 529 R CB 1.730 32.129 30.300 0.165 0.000 1.233 529 R HN 0.752 nan 8.270 nan 0.000 0.464 530 I N -0.094 120.592 120.570 0.194 0.000 3.322 530 I HA 0.584 4.754 4.170 0.000 0.000 0.296 530 I C 0.393 176.719 176.117 0.348 0.000 1.101 530 I CA -0.924 60.504 61.300 0.213 0.000 1.166 530 I CB 0.678 38.789 38.000 0.186 0.000 1.475 530 I HN 0.784 nan 8.210 nan 0.000 0.665 531 A N 2.005 125.056 122.820 0.386 0.000 2.477 531 A HA 0.197 4.517 4.320 0.000 0.000 0.246 531 A C 0.170 177.946 177.584 0.319 0.000 1.078 531 A CA -0.377 51.898 52.037 0.397 0.000 0.770 531 A CB -0.174 19.027 19.000 0.335 0.000 1.011 531 A HN 0.726 nan 8.150 nan 0.000 0.494 532 K N 2.216 122.734 120.400 0.197 0.000 2.111 532 K HA 0.188 4.508 4.320 0.000 0.000 0.249 532 K C -0.799 175.886 176.600 0.142 0.000 1.157 532 K CA 0.103 56.500 56.287 0.184 0.000 1.048 532 K CB 0.023 32.586 32.500 0.105 0.000 1.498 532 K HN 0.785 nan 8.250 nan 0.000 0.344 533 D N -0.430 120.064 120.400 0.157 0.000 2.846 533 D HA 0.233 4.873 4.640 0.000 0.000 0.273 533 D C -1.138 175.085 176.300 -0.129 0.000 1.145 533 D CA -0.596 53.361 54.000 -0.072 0.000 1.091 533 D CB 1.606 42.209 40.800 -0.329 0.000 1.364 533 D HN 0.090 nan 8.370 nan 0.000 0.613 534 S N -0.323 115.145 115.700 -0.387 0.000 2.437 534 S HA 0.633 5.104 4.470 0.000 0.000 0.305 534 S C -1.475 172.661 174.600 -0.773 0.000 1.109 534 S CA -0.442 57.452 58.200 -0.511 0.000 1.099 534 S CB -0.077 62.998 63.200 -0.207 0.000 1.004 534 S HN 0.309 nan 8.310 nan 0.000 0.475 535 Y N 2.531 122.500 120.300 -0.551 0.000 2.598 535 Y HA 0.717 5.268 4.550 0.000 0.000 0.340 535 Y C -0.617 175.027 175.900 -0.426 0.000 1.038 535 Y CA -1.234 56.647 58.100 -0.364 0.000 1.100 535 Y CB 1.230 39.531 38.460 -0.265 0.000 1.281 535 Y HN 0.460 nan 8.280 nan 0.000 0.488 536 L N 1.730 122.914 121.223 -0.066 0.000 2.349 536 L HA 0.461 4.801 4.340 0.000 0.000 0.278 536 L C -1.471 175.420 176.870 0.035 0.000 0.996 536 L CA -0.853 53.891 54.840 -0.160 0.000 0.825 536 L CB 0.656 42.578 42.059 -0.227 0.000 1.243 536 L HN 0.577 nan 8.230 nan 0.000 0.412 540 Y N -0.832 119.733 120.300 0.441 0.000 2.581 540 Y HA 0.903 5.453 4.550 0.000 0.000 0.345 540 Y C -0.515 175.283 175.900 -0.171 0.000 1.036 540 Y CA -1.084 57.107 58.100 0.151 0.000 1.042 540 Y CB 1.379 39.763 38.460 -0.127 0.000 1.289 540 Y HN 0.567 nan 8.280 nan 0.000 0.471 541 S N 0.597 116.080 115.700 -0.362 0.000 2.557 541 S HA 0.415 4.886 4.470 0.000 0.000 0.291 541 S C -1.018 173.399 174.600 -0.305 0.000 1.116 541 S CA -0.623 57.194 58.200 -0.639 0.000 0.992 541 S CB 1.013 63.319 63.200 -1.489 0.000 1.028 541 S HN 0.791 nan 8.310 nan 0.000 0.484 542 D N 2.367 122.661 120.400 -0.178 0.000 2.440 542 D HA 0.149 4.790 4.640 0.000 0.000 0.216 542 D C -0.376 175.849 176.300 -0.125 0.000 1.150 542 D CA 0.199 54.127 54.000 -0.120 0.000 0.832 542 D CB 0.558 41.333 40.800 -0.042 0.000 0.992 542 D HN 0.737 nan 8.370 nan 0.000 0.502 543 D N -0.145 120.150 120.400 -0.174 0.000 2.891 543 D HA 0.094 4.734 4.640 0.000 0.000 0.332 543 D C 0.049 176.270 176.300 -0.132 0.000 1.369 543 D CA -0.595 53.328 54.000 -0.128 0.000 0.827 543 D CB 0.147 40.885 40.800 -0.103 0.000 1.141 543 D HN -0.249 nan 8.370 nan 0.000 0.464 544 D N 0.044 120.362 120.400 -0.137 0.000 2.870 544 D HA -0.156 4.484 4.640 0.000 0.000 0.228 544 D C 1.313 177.565 176.300 -0.081 0.000 1.147 544 D CA 1.999 55.945 54.000 -0.090 0.000 0.757 544 D CB -1.205 39.566 40.800 -0.048 0.000 1.091 544 D HN 0.776 nan 8.370 nan 0.000 0.429 545 G N -1.049 107.618 108.800 -0.222 0.000 2.175 545 G HA2 -0.397 3.563 3.960 0.000 0.000 0.244 545 G HA3 -0.397 3.563 3.960 0.000 0.000 0.244 545 G C 1.140 176.046 174.900 0.010 0.000 0.982 545 G CA 0.747 45.769 45.100 -0.131 0.000 0.641 545 G HN 0.544 nan 8.290 nan 0.000 0.527 546 K N 0.119 120.474 120.400 -0.075 0.000 2.062 546 K HA 0.124 4.444 4.320 0.000 0.000 0.205 546 K C 1.413 178.038 176.600 0.042 0.000 1.051 546 K CA 1.579 57.880 56.287 0.024 0.000 0.941 546 K CB -0.064 32.432 32.500 -0.007 0.000 0.719 546 K HN 0.664 nan 8.250 nan 0.000 0.440 547 T N -2.093 112.382 114.554 -0.131 0.000 2.893 547 T HA 0.503 4.854 4.350 0.000 0.000 0.291 547 T C -1.355 173.174 174.700 -0.284 0.000 1.028 547 T CA -0.977 61.101 62.100 -0.037 0.000 0.995 547 T CB 1.238 70.102 68.868 -0.008 0.000 1.051 547 T HN 0.103 nan 8.240 nan 0.000 0.470 548 W N 1.268 122.605 121.300 0.062 0.000 2.844 548 W HA 0.628 5.288 4.660 0.000 0.000 0.340 548 W C 0.558 177.087 176.519 0.017 0.000 1.093 548 W CA -0.751 56.615 57.345 0.034 0.000 1.212 548 W CB 1.839 31.358 29.460 0.098 0.000 1.422 548 W HN 0.992 nan 8.180 nan 0.000 0.515 549 S N 1.391 117.047 115.700 -0.073 0.000 2.600 549 S HA 0.707 5.177 4.470 0.000 0.000 0.265 549 S C 0.257 174.666 174.600 -0.317 0.000 1.325 549 S CA -0.635 57.379 58.200 -0.310 0.000 1.002 549 S CB 0.750 63.366 63.200 -0.972 0.000 0.921 549 S HN 0.734 nan 8.310 nan 0.000 0.554 550 A N 1.637 124.087 122.820 -0.616 0.000 2.425 550 A HA 0.532 4.852 4.320 0.000 0.000 0.242 550 A C -2.349 174.910 177.584 -0.542 0.000 1.077 550 A CA -1.419 49.940 52.037 -1.129 0.000 0.781 550 A CB -1.073 17.416 19.000 -0.852 0.000 1.020 550 A HN 0.713 nan 8.150 nan 0.000 0.494 551 P HA 0.091 nan 4.420 nan 0.000 0.265 551 P C -0.626 176.399 177.300 -0.458 0.000 1.193 551 P CA 0.214 63.118 63.100 -0.328 0.000 0.765 551 P CB 0.400 31.878 31.700 -0.371 0.000 0.823 552 Q N 2.175 121.782 119.800 -0.323 0.000 2.316 552 Q HA 0.226 4.567 4.340 0.000 0.000 0.264 552 Q C -0.967 174.820 176.000 -0.355 0.000 0.987 552 Q CA -0.742 54.897 55.803 -0.273 0.000 0.852 552 Q CB 1.085 29.791 28.738 -0.052 0.000 1.287 552 Q HN 0.288 nan 8.270 nan 0.000 0.448 553 D N 4.301 124.489 120.400 -0.354 0.000 2.393 553 D HA 0.100 4.740 4.640 0.000 0.000 0.232 553 D C 0.781 177.049 176.300 -0.055 0.000 1.192 553 D CA -0.240 53.657 54.000 -0.171 0.000 0.882 553 D CB 0.374 41.147 40.800 -0.046 0.000 1.038 553 D HN 0.658 nan 8.370 nan 0.000 0.499 554 I N 0.410 120.944 120.570 -0.059 0.000 3.883 554 I HA 0.053 4.224 4.170 0.000 0.000 0.326 554 I C 1.217 177.259 176.117 -0.126 0.000 1.283 554 I CA -0.301 60.929 61.300 -0.116 0.000 1.161 554 I CB -0.081 37.771 38.000 -0.247 0.000 1.012 554 I HN 0.065 nan 8.210 nan 0.000 0.421 555 T N 2.736 117.264 114.554 -0.043 0.000 2.653 555 T HA -0.090 4.260 4.350 0.000 0.000 0.268 555 T C -1.109 173.472 174.700 -0.198 0.000 1.035 555 T CA 1.295 63.360 62.100 -0.058 0.000 1.154 555 T CB -1.830 67.153 68.868 0.192 0.000 0.862 555 T HN 0.459 nan 8.240 nan 0.000 0.441 559 K N 2.357 122.649 120.400 -0.181 0.000 2.262 559 K HA 0.800 5.120 4.320 0.000 0.000 0.282 559 K C 0.463 176.921 176.600 -0.236 0.000 1.066 559 K CA 0.439 56.583 56.287 -0.238 0.000 0.901 559 K CB 1.349 33.708 32.500 -0.234 0.000 1.089 559 K HN 0.727 nan 8.250 nan 0.000 0.476 560 A N 3.448 126.062 122.820 -0.344 0.000 2.406 560 A HA 0.052 4.372 4.320 0.000 0.000 0.243 560 A C 0.499 177.884 177.584 -0.332 0.000 1.082 560 A CA -0.228 51.611 52.037 -0.331 0.000 0.786 560 A CB 0.244 18.953 19.000 -0.485 0.000 1.029 560 A HN 0.915 nan 8.150 nan 0.000 0.495 561 D N 0.080 120.401 120.400 -0.132 0.000 2.264 561 D HA -0.066 4.574 4.640 0.000 0.000 0.208 561 D C 0.920 177.228 176.300 0.012 0.000 0.966 561 D CA 0.841 54.821 54.000 -0.033 0.000 0.864 561 D CB -0.132 40.702 40.800 0.057 0.000 0.933 561 D HN 0.741 nan 8.370 nan 0.000 0.499 565 F N 3.579 123.546 119.950 0.028 0.000 2.384 565 F HA 0.588 5.115 4.527 0.000 0.000 0.338 565 F C -1.022 174.695 175.800 -0.137 0.000 1.103 565 F CA -0.563 57.432 58.000 -0.008 0.000 1.157 565 F CB 1.235 40.277 39.000 0.070 0.000 1.167 565 F HN 0.134 nan 8.300 nan 0.000 0.529 566 L N 6.262 126.746 121.223 -1.232 0.000 2.504 566 L HA 0.786 5.127 4.340 0.000 0.000 0.265 566 L C -0.875 175.145 176.870 -1.417 0.000 0.975 566 L CA 0.023 54.202 54.840 -1.102 0.000 0.864 566 L CB 1.329 43.027 42.059 -0.601 0.000 1.212 566 L HN 0.767 nan 8.230 nan 0.000 0.416 567 G N 2.783 110.651 108.800 -1.553 0.000 2.694 567 G HA2 0.626 4.587 3.960 0.000 0.000 0.290 567 G HA3 0.626 4.587 3.960 0.000 0.000 0.290 567 G C -0.969 173.771 174.900 -0.267 0.000 1.386 567 G CA -0.198 44.428 45.100 -0.790 0.000 0.872 567 G HN 0.902 nan 8.290 nan 0.000 0.475 568 V N -1.417 118.491 119.914 -0.010 0.000 3.083 568 V HA 0.810 4.930 4.120 0.000 0.000 0.306 568 V C 0.777 177.071 176.094 0.334 0.000 1.077 568 V CA -0.056 62.320 62.300 0.127 0.000 1.073 568 V CB 1.382 33.268 31.823 0.105 0.000 1.081 568 V HN 1.190 nan 8.190 nan 0.000 0.474 569 G N 3.326 112.306 108.800 0.300 0.000 2.571 569 G HA2 0.545 4.505 3.960 0.000 0.000 0.327 569 G HA3 0.545 4.505 3.960 0.000 0.000 0.327 569 G C -2.120 172.906 174.900 0.210 0.000 1.008 569 G CA -1.291 43.972 45.100 0.271 0.000 1.136 569 G HN 0.806 nan 8.290 nan 0.000 0.444 570 P HA 0.266 nan 4.420 nan 0.000 0.266 570 P C 0.828 178.237 177.300 0.181 0.000 1.193 570 P CA 0.989 64.218 63.100 0.215 0.000 0.770 570 P CB 1.602 33.463 31.700 0.267 0.000 0.836 571 G N 1.612 110.520 108.800 0.181 0.000 2.240 571 G HA2 0.044 4.005 3.960 0.000 0.000 0.199 571 G HA3 0.044 4.005 3.960 0.000 0.000 0.199 571 G C -1.380 173.634 174.900 0.191 0.000 1.342 571 G CA -0.454 44.752 45.100 0.177 0.000 1.145 571 G HN 0.587 nan 8.290 nan 0.000 0.477 572 T N 1.088 115.760 114.554 0.198 0.000 2.809 572 T HA 0.668 5.018 4.350 0.000 0.000 0.284 572 T C 0.731 175.562 174.700 0.217 0.000 0.992 572 T CA 0.423 62.652 62.100 0.215 0.000 0.957 572 T CB 1.242 70.243 68.868 0.221 0.000 0.942 572 T HN 1.285 nan 8.240 nan 0.000 0.439 573 G N 2.104 111.040 108.800 0.227 0.000 2.588 573 G HA2 0.736 4.696 3.960 0.000 0.000 0.278 573 G HA3 0.736 4.696 3.960 0.000 0.000 0.278 573 G C -0.192 174.846 174.900 0.229 0.000 1.307 573 G CA -0.697 44.541 45.100 0.229 0.000 1.016 573 G HN 0.909 nan 8.290 nan 0.000 0.503 574 I N -4.120 116.584 120.570 0.223 0.000 3.264 574 I HA 0.777 4.947 4.170 0.000 0.000 0.315 574 I C -1.250 174.978 176.117 0.186 0.000 1.154 574 I CA -1.272 60.149 61.300 0.201 0.000 0.962 574 I CB 2.275 40.388 38.000 0.188 0.000 1.265 574 I HN 0.290 nan 8.210 nan 0.000 0.463 575 V N 3.530 123.539 119.914 0.158 0.000 2.531 575 V HA 0.385 4.505 4.120 0.000 0.000 0.301 575 V C 0.121 176.274 176.094 0.098 0.000 1.034 575 V CA -0.662 61.717 62.300 0.131 0.000 0.865 575 V CB 1.695 33.601 31.823 0.139 0.000 0.995 575 V HN 0.532 nan 8.190 nan 0.000 0.424 576 L N 5.168 126.438 121.223 0.077 0.000 2.540 576 L HA 0.238 4.578 4.340 0.000 0.000 0.276 576 L C 1.496 178.388 176.870 0.038 0.000 1.212 576 L CA 0.250 55.121 54.840 0.052 0.000 0.893 576 L CB 0.216 42.303 42.059 0.047 0.000 1.138 576 L HN 0.710 nan 8.230 nan 0.000 0.491 577 R N 1.890 122.398 120.500 0.014 0.000 2.223 577 R HA 0.055 4.395 4.340 0.000 0.000 0.198 577 R C -0.020 176.277 176.300 -0.005 0.000 0.984 577 R CA 0.447 56.549 56.100 0.003 0.000 1.018 577 R CB 0.014 30.297 30.300 -0.029 0.000 0.945 577 R HN 0.829 nan 8.270 nan 0.000 0.479 578 N N -1.331 117.362 118.700 -0.012 0.000 3.039 578 N HA 0.493 5.233 4.740 0.000 0.000 0.257 578 N C -0.379 175.116 175.510 -0.024 0.000 1.497 578 N CA -0.152 52.887 53.050 -0.018 0.000 0.861 578 N CB 1.086 39.560 38.487 -0.022 0.000 1.479 578 N HN 0.028 nan 8.380 nan 0.000 0.547 579 G N -1.263 107.512 108.800 -0.042 0.000 2.796 579 G HA2 -0.145 3.815 3.960 0.000 0.000 0.571 579 G HA3 -0.145 3.815 3.960 0.000 0.000 0.571 579 G C -2.060 172.760 174.900 -0.134 0.000 1.370 579 G CA -0.326 44.731 45.100 -0.072 0.000 0.856 579 G HN 0.622 nan 8.290 nan 0.000 0.538 580 P HA -0.010 nan 4.420 nan 0.000 0.221 580 P C 0.874 177.855 177.300 -0.532 0.000 1.145 580 P CA 1.472 64.321 63.100 -0.418 0.000 0.795 580 P CB -0.031 31.326 31.700 -0.571 0.000 0.775 581 H N -1.893 117.132 119.070 -0.075 0.000 2.486 581 H HA 0.178 4.734 4.556 0.000 0.000 0.284 581 H C 0.616 175.906 175.328 -0.064 0.000 1.103 581 H CA -0.447 55.549 56.048 -0.087 0.000 1.089 581 H CB -0.083 29.601 29.762 -0.130 0.000 1.603 581 H HN 0.197 nan 8.280 nan 0.000 0.557 582 K N 0.730 121.131 120.400 0.002 0.000 2.524 582 K HA 0.050 4.370 4.320 0.000 0.000 0.279 582 K C 1.040 177.649 176.600 0.016 0.000 0.993 582 K CA 1.312 57.605 56.287 0.010 0.000 1.030 582 K CB 0.234 32.729 32.500 -0.008 0.000 0.891 582 K HN 0.511 nan 8.250 nan 0.000 0.488 583 G N 3.100 111.917 108.800 0.030 0.000 2.234 583 G HA2 -0.311 3.649 3.960 0.000 0.000 0.235 583 G HA3 -0.311 3.649 3.960 0.000 0.000 0.235 583 G C 0.139 175.038 174.900 -0.003 0.000 0.997 583 G CA 0.309 45.424 45.100 0.025 0.000 0.623 583 G HN 0.728 nan 8.290 nan 0.000 0.514 584 R N 0.935 121.441 120.500 0.010 0.000 2.489 584 R HA 0.490 4.830 4.340 0.000 0.000 0.287 584 R C 0.205 176.533 176.300 0.046 0.000 1.053 584 R CA -0.306 55.800 56.100 0.009 0.000 1.036 584 R CB 0.027 30.330 30.300 0.006 0.000 0.966 584 R HN 0.302 nan 8.270 nan 0.000 0.432 585 I N 6.316 126.905 120.570 0.032 0.000 2.342 585 I HA 0.171 4.342 4.170 0.000 0.000 0.291 585 I C -0.144 176.104 176.117 0.218 0.000 1.010 585 I CA -0.390 60.974 61.300 0.106 0.000 1.308 585 I CB 1.091 39.110 38.000 0.031 0.000 1.400 585 I HN 0.437 nan 8.210 nan 0.000 0.488 586 L N 7.077 128.444 121.223 0.240 0.000 2.322 586 L HA 0.555 4.896 4.340 0.000 0.000 0.281 586 L C -0.628 176.411 176.870 0.283 0.000 1.014 586 L CA -0.756 54.251 54.840 0.278 0.000 0.815 586 L CB 1.849 44.043 42.059 0.225 0.000 1.247 586 L HN 0.411 nan 8.230 nan 0.000 0.421 587 I N 4.057 124.798 120.570 0.286 0.000 2.439 587 I HA 0.370 4.540 4.170 0.000 0.000 0.285 587 I C -2.383 173.849 176.117 0.190 0.000 1.021 587 I CA -2.480 58.943 61.300 0.204 0.000 1.091 587 I CB 1.738 39.795 38.000 0.096 0.000 1.242 587 I HN 0.194 nan 8.210 nan 0.000 0.439 588 P HA 0.234 nan 4.420 nan 0.000 0.271 588 P C -0.456 176.947 177.300 0.172 0.000 1.216 588 P CA 0.060 63.273 63.100 0.188 0.000 0.771 588 P CB 0.949 32.759 31.700 0.182 0.000 0.864 589 V N 1.428 121.451 119.914 0.182 0.000 3.202 589 V HA 0.864 4.984 4.120 0.000 0.000 0.306 589 V C -1.547 174.718 176.094 0.286 0.000 1.283 589 V CA -1.161 61.241 62.300 0.171 0.000 1.065 589 V CB 1.952 33.791 31.823 0.026 0.000 1.079 589 V HN 0.623 nan 8.190 nan 0.000 0.448 590 Y N -0.925 119.399 120.300 0.041 0.000 2.609 590 Y HA 0.927 5.477 4.550 0.000 0.000 0.336 590 Y C -0.506 175.444 175.900 0.082 0.000 1.129 590 Y CA -0.125 58.035 58.100 0.100 0.000 1.040 590 Y CB 1.531 40.089 38.460 0.164 0.000 1.310 590 Y HN 1.152 nan 8.280 nan 0.000 0.460 591 T N -0.964 113.720 114.554 0.217 0.000 2.864 591 T HA 0.849 5.199 4.350 0.000 0.000 0.289 591 T C -0.558 174.365 174.700 0.370 0.000 1.082 591 T CA -0.289 61.896 62.100 0.143 0.000 1.009 591 T CB 1.603 70.525 68.868 0.090 0.000 1.234 591 T HN 1.268 nan 8.240 nan 0.000 0.526 592 T N -0.700 114.087 114.554 0.389 0.000 2.901 592 T HA 0.738 5.088 4.350 0.000 0.000 0.293 592 T C -0.743 174.241 174.700 0.474 0.000 1.084 592 T CA -0.959 61.403 62.100 0.437 0.000 1.008 592 T CB 1.526 70.698 68.868 0.507 0.000 1.170 592 T HN 1.000 nan 8.240 nan 0.000 0.509 593 N N 0.278 119.244 118.700 0.443 0.000 2.619 593 N HA 0.407 5.147 4.740 0.000 0.000 0.294 593 N C 0.225 175.898 175.510 0.271 0.000 1.279 593 N CA -1.146 52.168 53.050 0.441 0.000 0.867 593 N CB 0.338 39.023 38.487 0.329 0.000 1.329 593 N HN 0.499 nan 8.380 nan 0.000 0.557 594 N N -0.860 117.965 118.700 0.208 0.000 2.467 594 N HA 0.020 4.760 4.740 0.000 0.000 0.184 594 N C 0.943 176.507 175.510 0.091 0.000 1.106 594 N CA 0.264 53.377 53.050 0.106 0.000 0.892 594 N CB 0.072 38.611 38.487 0.088 0.000 0.969 594 N HN 0.323 nan 8.380 nan 0.000 0.454 595 V N 0.565 120.542 119.914 0.105 0.000 2.302 595 V HA -0.089 4.031 4.120 0.000 0.000 0.243 595 V C 1.988 178.137 176.094 0.091 0.000 1.036 595 V CA 2.034 64.380 62.300 0.077 0.000 1.020 595 V CB -0.232 31.624 31.823 0.055 0.000 0.657 595 V HN 0.391 nan 8.190 nan 0.000 0.453 596 S N -3.035 112.739 115.700 0.124 0.000 2.733 596 S HA 0.171 4.642 4.470 0.000 0.000 0.247 596 S C 0.837 175.560 174.600 0.204 0.000 1.043 596 S CA 0.457 58.736 58.200 0.131 0.000 1.066 596 S CB 0.189 63.445 63.200 0.094 0.000 1.045 596 S HN 0.648 nan 8.310 nan 0.000 0.586 597 H N 2.360 121.490 119.070 0.101 0.000 1.452 597 H HA -0.279 4.277 4.556 0.000 0.000 0.090 597 H C 0.715 176.106 175.328 0.105 0.000 0.988 597 H CA 2.092 58.205 56.048 0.108 0.000 1.901 597 H CB -1.372 28.436 29.762 0.077 0.000 2.257 597 H HN 0.313 nan 8.280 nan 0.000 0.961 598 L N 0.758 121.790 121.223 -0.319 0.000 2.552 598 L HA -0.007 4.333 4.340 0.000 0.000 0.227 598 L C 2.128 178.980 176.870 -0.031 0.000 1.146 598 L CA 0.871 55.559 54.840 -0.253 0.000 0.858 598 L CB -0.376 41.433 42.059 -0.415 0.000 0.969 598 L HN 0.402 nan 8.230 nan 0.000 0.451 599 N N 0.177 118.891 118.700 0.024 0.000 2.290 599 N HA -0.005 4.735 4.740 0.000 0.000 0.179 599 N C 1.434 176.968 175.510 0.040 0.000 1.016 599 N CA 1.370 54.444 53.050 0.041 0.000 0.871 599 N CB 0.341 38.859 38.487 0.052 0.000 0.987 599 N HN 0.322 nan 8.380 nan 0.000 0.431 600 G N -0.421 108.415 108.800 0.060 0.000 4.956 600 G HA2 0.094 4.054 3.960 0.000 0.000 0.263 600 G HA3 0.094 4.054 3.960 0.000 0.000 0.263 600 G C 0.309 175.255 174.900 0.075 0.000 0.958 600 G CA 0.107 45.239 45.100 0.053 0.000 0.749 600 G HN 0.274 nan 8.290 nan 0.000 0.356 601 S N -0.961 114.806 115.700 0.112 0.000 2.787 601 S HA 0.222 4.692 4.470 0.000 0.000 0.255 601 S C 0.392 175.108 174.600 0.194 0.000 1.051 601 S CA -0.269 58.018 58.200 0.145 0.000 1.124 601 S CB 0.049 63.359 63.200 0.182 0.000 1.104 601 S HN 0.255 nan 8.310 nan 0.000 0.623 602 Q N 2.020 121.938 119.800 0.195 0.000 2.247 602 Q HA 0.328 4.668 4.340 0.000 0.000 0.288 602 Q C -0.813 175.323 176.000 0.227 0.000 1.079 602 Q CA 0.400 56.372 55.803 0.282 0.000 0.932 602 Q CB 0.424 29.321 28.738 0.265 0.000 1.133 602 Q HN 0.336 nan 8.270 nan 0.000 0.377 603 S N 1.675 117.545 115.700 0.283 0.000 2.614 603 S HA 0.320 4.790 4.470 0.000 0.000 0.288 603 S C -0.693 174.023 174.600 0.193 0.000 1.137 603 S CA -0.791 57.517 58.200 0.180 0.000 0.992 603 S CB 1.851 65.146 63.200 0.158 0.000 1.026 603 S HN 0.478 nan 8.310 nan 0.000 0.486 604 S N 3.000 118.743 115.700 0.071 0.000 2.603 604 S HA 0.735 5.205 4.470 0.000 0.000 0.268 604 S C 0.390 174.982 174.600 -0.013 0.000 1.317 604 S CA -0.793 57.428 58.200 0.036 0.000 1.012 604 S CB 0.561 63.703 63.200 -0.096 0.000 0.926 604 S HN 0.869 nan 8.310 nan 0.000 0.539 605 R N -0.576 119.958 120.500 0.057 0.000 2.888 605 R HA 0.584 4.924 4.340 0.000 0.000 0.277 605 R C -2.062 174.383 176.300 0.241 0.000 0.981 605 R CA -0.860 55.335 56.100 0.159 0.000 0.841 605 R CB 0.132 30.569 30.300 0.228 0.000 1.405 605 R HN 0.533 nan 8.270 nan 0.000 0.472 606 I N -0.926 119.856 120.570 0.353 0.000 3.042 606 I HA 0.705 4.876 4.170 0.000 0.000 0.310 606 I C -0.359 175.946 176.117 0.313 0.000 1.117 606 I CA -1.301 60.191 61.300 0.320 0.000 1.003 606 I CB 1.930 40.156 38.000 0.377 0.000 1.228 606 I HN 0.734 nan 8.210 nan 0.000 0.443 607 I N 1.038 121.777 120.570 0.281 0.000 2.693 607 I HA 0.863 5.033 4.170 0.000 0.000 0.303 607 I C -1.266 175.113 176.117 0.437 0.000 1.025 607 I CA -0.860 60.603 61.300 0.272 0.000 1.086 607 I CB 2.104 40.173 38.000 0.115 0.000 1.268 607 I HN 0.872 nan 8.210 nan 0.000 0.440 608 Y N 1.495 121.981 120.300 0.309 0.000 2.655 608 Y HA 0.805 5.356 4.550 0.000 0.000 0.336 608 Y C -0.985 174.885 175.900 -0.051 0.000 1.154 608 Y CA -1.204 57.020 58.100 0.207 0.000 1.055 608 Y CB 1.452 39.959 38.460 0.078 0.000 1.295 608 Y HN 0.685 nan 8.280 nan 0.000 0.465 609 S N 0.376 115.920 115.700 -0.259 0.000 2.619 609 S HA 0.365 4.835 4.470 0.000 0.000 0.280 609 S C -1.127 173.290 174.600 -0.305 0.000 1.150 609 S CA -0.620 57.163 58.200 -0.695 0.000 0.978 609 S CB 1.050 63.218 63.200 -1.720 0.000 1.041 609 S HN 0.770 nan 8.310 nan 0.000 0.485 610 D N 2.343 122.636 120.400 -0.179 0.000 2.369 610 D HA 0.112 4.752 4.640 0.000 0.000 0.211 610 D C -0.021 176.100 176.300 -0.299 0.000 1.077 610 D CA 0.344 54.258 54.000 -0.144 0.000 0.842 610 D CB 0.411 41.210 40.800 -0.002 0.000 0.947 610 D HN 0.755 nan 8.370 nan 0.000 0.509 611 D N -0.593 119.597 120.400 -0.350 0.000 2.892 611 D HA 0.004 4.644 4.640 0.000 0.000 0.291 611 D C -0.050 176.088 176.300 -0.270 0.000 1.341 611 D CA -0.661 53.144 54.000 -0.324 0.000 0.844 611 D CB -0.602 40.095 40.800 -0.171 0.000 1.093 611 D HN -0.018 nan 8.370 nan 0.000 0.480 612 H N -0.068 118.911 119.070 -0.152 0.000 2.839 612 H HA -0.136 4.421 4.556 0.000 0.000 0.298 612 H C 1.417 176.690 175.328 -0.092 0.000 1.224 612 H CA 0.982 56.987 56.048 -0.072 0.000 1.144 612 H CB -1.659 28.107 29.762 0.006 0.000 1.372 612 H HN 0.701 nan 8.280 nan 0.000 0.408 613 G N -0.692 107.857 108.800 -0.419 0.000 2.157 613 G HA2 -0.355 3.605 3.960 0.000 0.000 0.248 613 G HA3 -0.355 3.605 3.960 0.000 0.000 0.248 613 G C 1.365 176.109 174.900 -0.259 0.000 0.979 613 G CA 0.592 45.328 45.100 -0.606 0.000 0.650 613 G HN 0.401 nan 8.290 nan 0.000 0.529 614 K N 0.296 120.552 120.400 -0.241 0.000 2.076 614 K HA 0.076 4.396 4.320 0.000 0.000 0.204 614 K C 1.533 178.025 176.600 -0.181 0.000 1.051 614 K CA 1.811 58.030 56.287 -0.113 0.000 0.949 614 K CB -0.312 32.140 32.500 -0.080 0.000 0.726 614 K HN 0.854 nan 8.250 nan 0.000 0.443 615 T N -2.244 112.061 114.554 -0.415 0.000 2.893 615 T HA 0.560 4.910 4.350 0.000 0.000 0.291 615 T C -1.028 173.151 174.700 -0.868 0.000 1.028 615 T CA -0.942 60.898 62.100 -0.433 0.000 0.995 615 T CB 1.453 70.126 68.868 -0.326 0.000 1.051 615 T HN 0.072 nan 8.240 nan 0.000 0.470 616 W N 0.488 121.436 121.300 -0.588 0.000 2.799 616 W HA 0.678 5.338 4.660 0.000 0.000 0.349 616 W C 0.032 175.967 176.519 -0.974 0.000 1.100 616 W CA -0.580 56.372 57.345 -0.655 0.000 1.174 616 W CB 1.479 30.709 29.460 -0.383 0.000 1.427 616 W HN 0.709 nan 8.180 nan 0.000 0.547 617 H N 0.411 119.277 119.070 -0.339 0.000 2.961 617 H HA 0.658 5.214 4.556 0.000 0.000 0.371 617 H C -0.847 174.268 175.328 -0.354 0.000 1.190 617 H CA -1.104 54.670 56.048 -0.456 0.000 1.138 617 H CB 1.649 30.940 29.762 -0.785 0.000 1.816 617 H HN 0.519 nan 8.280 nan 0.000 0.551 618 A N 1.407 124.240 122.820 0.021 0.000 2.301 618 A HA 0.617 4.938 4.320 0.000 0.000 0.312 618 A C 0.780 178.529 177.584 0.275 0.000 1.182 618 A CA 0.088 52.200 52.037 0.124 0.000 0.826 618 A CB 0.578 19.625 19.000 0.078 0.000 1.134 618 A HN 0.743 nan 8.150 nan 0.000 0.501 619 G N 0.692 109.708 108.800 0.360 0.000 2.543 619 G HA2 0.505 4.465 3.960 0.000 0.000 0.290 619 G HA3 0.505 4.465 3.960 0.000 0.000 0.290 619 G C -0.225 174.845 174.900 0.283 0.000 1.310 619 G CA -0.541 44.763 45.100 0.340 0.000 1.025 619 G HN 0.787 nan 8.290 nan 0.000 0.502 620 E N -0.808 119.551 120.200 0.264 0.000 2.283 620 E HA 0.487 4.837 4.350 0.000 0.000 0.267 620 E C 0.278 177.100 176.600 0.371 0.000 1.045 620 E CA -0.564 55.998 56.400 0.270 0.000 0.884 620 E CB 1.487 31.307 29.700 0.199 0.000 1.106 620 E HN 0.556 nan 8.360 nan 0.000 0.408 621 A N 1.421 124.386 122.820 0.242 0.000 2.371 621 A HA 0.112 4.433 4.320 0.000 0.000 0.257 621 A C 1.161 178.814 177.584 0.116 0.000 1.089 621 A CA -0.492 51.639 52.037 0.157 0.000 0.794 621 A CB 0.557 19.607 19.000 0.082 0.000 1.029 621 A HN 0.515 nan 8.150 nan 0.000 0.488 622 V N 2.327 122.154 119.914 -0.145 0.000 2.407 622 V HA -0.258 3.862 4.120 0.000 0.000 0.248 622 V C 1.932 177.993 176.094 -0.055 0.000 1.055 622 V CA 2.524 64.672 62.300 -0.252 0.000 1.049 622 V CB -1.083 30.428 31.823 -0.520 0.000 0.662 622 V HN 0.935 nan 8.190 nan 0.000 0.455 623 N N -0.540 118.123 118.700 -0.061 0.000 2.515 623 N HA -0.047 4.694 4.740 0.000 0.000 0.185 623 N C -0.098 175.362 175.510 -0.084 0.000 1.109 623 N CA -0.063 52.956 53.050 -0.053 0.000 0.903 623 N CB 0.073 38.533 38.487 -0.044 0.000 0.969 623 N HN 0.439 nan 8.380 nan 0.000 0.450 624 D N 1.342 121.677 120.400 -0.108 0.000 2.358 624 D HA 0.002 4.642 4.640 0.000 0.000 0.258 624 D C 0.407 176.690 176.300 -0.030 0.000 1.223 624 D CA 0.506 54.386 54.000 -0.201 0.000 0.886 624 D CB 0.460 41.135 40.800 -0.210 0.000 1.120 624 D HN 0.074 nan 8.370 nan 0.000 0.482 625 N N 1.549 120.252 118.700 0.005 0.000 2.776 625 N HA -0.236 4.504 4.740 0.000 0.000 0.250 625 N C -0.469 175.059 175.510 0.030 0.000 1.112 625 N CA 0.376 53.453 53.050 0.044 0.000 0.733 625 N CB -0.678 37.846 38.487 0.061 0.000 1.097 625 N HN 0.492 nan 8.380 nan 0.000 0.558 626 R N 0.546 121.054 120.500 0.015 0.000 2.441 626 R HA 0.196 4.536 4.340 0.000 0.000 0.284 626 R C -0.438 175.868 176.300 0.010 0.000 1.070 626 R CA -0.280 55.828 56.100 0.013 0.000 1.047 626 R CB 0.531 30.831 30.300 -0.000 0.000 1.016 626 R HN 0.140 nan 8.270 nan 0.000 0.477 627 Q N 3.073 122.879 119.800 0.010 0.000 2.314 627 Q HA 0.239 4.579 4.340 0.000 0.000 0.257 627 Q C -1.094 174.906 176.000 0.000 0.000 0.975 627 Q CA -0.272 55.535 55.803 0.006 0.000 0.933 627 Q CB 1.860 30.602 28.738 0.007 0.000 1.195 627 Q HN 0.363 nan 8.270 nan 0.000 0.426 628 V N 4.015 123.929 119.914 -0.001 0.000 2.376 628 V HA 0.139 4.259 4.120 0.000 0.000 0.287 628 V C -0.136 175.955 176.094 -0.005 0.000 1.015 628 V CA -0.642 61.656 62.300 -0.005 0.000 0.834 628 V CB 1.541 33.361 31.823 -0.005 0.000 1.001 628 V HN 0.810 nan 8.190 nan 0.000 0.428 629 D N 4.407 124.803 120.400 -0.007 0.000 2.772 629 D HA -0.201 4.439 4.640 0.000 0.000 0.233 629 D C 1.281 177.579 176.300 -0.004 0.000 1.143 629 D CA 1.646 55.642 54.000 -0.007 0.000 0.700 629 D CB -1.026 39.770 40.800 -0.007 0.000 1.076 629 D HN 1.388 nan 8.370 nan 0.000 0.430 630 G N -0.415 108.384 108.800 -0.003 0.000 2.217 630 G HA2 -0.331 3.629 3.960 0.000 0.000 0.246 630 G HA3 -0.331 3.629 3.960 0.000 0.000 0.246 630 G C 0.174 175.075 174.900 0.001 0.000 0.990 630 G CA 0.684 45.783 45.100 -0.001 0.000 0.627 630 G HN 0.605 nan 8.290 nan 0.000 0.522 631 Q N -0.015 119.785 119.800 0.001 0.000 2.423 631 Q HA 0.610 4.950 4.340 0.000 0.000 0.278 631 Q C -0.406 175.598 176.000 0.006 0.000 1.097 631 Q CA -1.041 54.764 55.803 0.003 0.000 0.809 631 Q CB 1.195 29.934 28.738 0.002 0.000 1.391 631 Q HN 0.081 nan 8.270 nan 0.000 0.428 632 K N 2.095 122.501 120.400 0.009 0.000 2.126 632 K HA 0.461 4.781 4.320 0.000 0.000 0.257 632 K C 0.047 176.657 176.600 0.017 0.000 1.007 632 K CA -0.106 56.191 56.287 0.015 0.000 0.928 632 K CB 0.609 33.122 32.500 0.021 0.000 1.013 632 K HN 0.670 nan 8.250 nan 0.000 0.473 633 I N -2.640 117.943 120.570 0.022 0.000 3.191 633 I HA 0.443 4.613 4.170 0.000 0.000 0.313 633 I C -0.696 175.452 176.117 0.051 0.000 1.193 633 I CA -0.930 60.387 61.300 0.027 0.000 0.968 633 I CB 2.592 40.598 38.000 0.010 0.000 1.262 633 I HN 0.434 nan 8.210 nan 0.000 0.456 634 H N 1.313 120.346 119.070 -0.063 0.000 2.806 634 H HA 0.306 4.862 4.556 0.000 0.000 0.367 634 H C 0.207 175.455 175.328 -0.134 0.000 1.136 634 H CA 0.144 56.134 56.048 -0.097 0.000 1.178 634 H CB 2.640 32.313 29.762 -0.150 0.000 1.718 634 H HN 0.868 nan 8.280 nan 0.000 0.540 635 S N 1.988 117.468 115.700 -0.366 0.000 2.419 635 S HA -0.200 4.270 4.470 0.000 0.000 0.235 635 S C 1.768 176.232 174.600 -0.228 0.000 1.019 635 S CA 1.486 59.599 58.200 -0.145 0.000 0.982 635 S CB -0.304 62.890 63.200 -0.011 0.000 0.789 635 S HN 0.565 nan 8.310 nan 0.000 0.490 636 S N 1.017 116.442 115.700 -0.458 0.000 2.527 636 S HA 0.128 4.599 4.470 0.000 0.000 0.222 636 S C 0.917 175.310 174.600 -0.346 0.000 0.985 636 S CA 0.308 57.894 58.200 -1.024 0.000 0.921 636 S CB -0.645 61.442 63.200 -1.854 0.000 0.772 636 S HN 0.804 nan 8.310 nan 0.000 0.529 640 N N 1.703 120.415 118.700 0.020 0.000 2.594 640 N HA 0.204 4.944 4.740 0.000 0.000 0.280 640 N C 0.813 176.324 175.510 0.002 0.000 1.156 640 N CA -0.238 52.817 53.050 0.007 0.000 0.831 640 N CB 1.515 40.003 38.487 0.003 0.000 1.379 640 N HN 0.481 nan 8.380 nan 0.000 0.536 641 R N 2.399 122.894 120.500 -0.008 0.000 2.094 641 R HA -0.133 4.207 4.340 0.000 0.000 0.239 641 R C 1.442 177.715 176.300 -0.045 0.000 1.137 641 R CA 1.743 57.827 56.100 -0.026 0.000 0.943 641 R CB 0.118 30.395 30.300 -0.039 0.000 0.850 641 R HN 0.352 nan 8.270 nan 0.000 0.433 642 R N -0.005 120.468 120.500 -0.044 0.000 2.148 642 R HA 0.012 4.352 4.340 0.000 0.000 0.227 642 R C 1.717 177.995 176.300 -0.036 0.000 1.103 642 R CA 1.462 57.532 56.100 -0.050 0.000 0.983 642 R CB -0.225 30.050 30.300 -0.042 0.000 0.874 642 R HN 0.403 nan 8.270 nan 0.000 0.451 643 A N -0.241 122.566 122.820 -0.022 0.000 2.238 643 A HA 0.075 4.395 4.320 0.000 0.000 0.208 643 A C 0.318 177.898 177.584 -0.008 0.000 1.177 643 A CA -0.027 52.000 52.037 -0.016 0.000 0.804 643 A CB -0.142 18.852 19.000 -0.010 0.000 0.823 643 A HN 0.360 nan 8.150 nan 0.000 0.482 644 Q N 0.517 120.317 119.800 0.000 0.000 2.454 644 Q HA 0.322 4.663 4.340 0.000 0.000 0.247 644 Q C -1.006 175.005 176.000 0.018 0.000 1.028 644 Q CA 0.180 55.999 55.803 0.026 0.000 0.910 644 Q CB 0.322 29.087 28.738 0.044 0.000 1.276 644 Q HN 0.724 nan 8.270 nan 0.000 0.489 645 N N -0.923 117.792 118.700 0.024 0.000 2.425 645 N HA 0.290 5.030 4.740 0.000 0.000 0.289 645 N C -0.709 174.784 175.510 -0.029 0.000 1.074 645 N CA -0.654 52.391 53.050 -0.008 0.000 0.905 645 N CB 1.746 40.200 38.487 -0.054 0.000 1.586 645 N HN 0.605 nan 8.380 nan 0.000 0.490 646 T N -0.988 113.491 114.554 -0.124 0.000 2.090 646 T HA 0.346 4.696 4.350 0.000 0.000 0.179 646 T C 0.010 174.336 174.700 -0.623 0.000 0.687 646 T CA -0.279 61.546 62.100 -0.457 0.000 1.523 646 T CB -0.629 67.941 68.868 -0.496 0.000 3.135 646 T HN 0.429 nan 8.240 nan 0.000 0.403 647 E N 1.825 121.586 120.200 -0.731 0.000 2.413 647 E HA 0.440 4.791 4.350 0.000 0.000 0.263 647 E C -0.193 176.313 176.600 -0.156 0.000 1.015 647 E CA -0.181 56.002 56.400 -0.362 0.000 0.916 647 E CB 0.549 30.087 29.700 -0.269 0.000 0.947 647 E HN 0.718 nan 8.360 nan 0.000 0.440 648 S N 1.186 116.872 115.700 -0.023 0.000 2.638 648 S HA 0.597 5.068 4.470 0.000 0.000 0.274 648 S C -0.721 173.945 174.600 0.111 0.000 1.157 648 S CA -0.977 57.246 58.200 0.039 0.000 0.826 648 S CB 2.194 65.410 63.200 0.028 0.000 1.139 648 S HN 0.386 nan 8.310 nan 0.000 0.474 649 T N 0.257 114.923 114.554 0.185 0.000 2.861 649 T HA 0.656 5.007 4.350 0.000 0.000 0.287 649 T C -1.489 173.417 174.700 0.343 0.000 1.003 649 T CA -0.515 61.723 62.100 0.230 0.000 0.977 649 T CB 1.403 70.381 68.868 0.183 0.000 0.996 649 T HN 1.009 nan 8.240 nan 0.000 0.448 650 V N 5.769 125.869 119.914 0.311 0.000 2.555 650 V HA 0.887 5.007 4.120 0.000 0.000 0.302 650 V C -1.127 175.173 176.094 0.343 0.000 1.038 650 V CA -0.237 62.269 62.300 0.344 0.000 0.887 650 V CB 1.695 33.696 31.823 0.297 0.000 0.991 650 V HN 0.822 nan 8.190 nan 0.000 0.434 651 V N 6.022 126.166 119.914 0.383 0.000 2.841 651 V HA 0.502 4.622 4.120 0.000 0.000 0.310 651 V C -0.606 175.651 176.094 0.272 0.000 1.090 651 V CA -0.641 61.866 62.300 0.346 0.000 0.930 651 V CB 1.854 33.946 31.823 0.448 0.000 1.014 651 V HN 0.938 nan 8.190 nan 0.000 0.425 652 Q N 3.074 122.987 119.800 0.188 0.000 2.282 652 Q HA 0.707 5.047 4.340 0.000 0.000 0.260 652 Q C -1.388 174.661 176.000 0.082 0.000 0.964 652 Q CA -0.598 55.273 55.803 0.112 0.000 0.880 652 Q CB 1.806 30.574 28.738 0.049 0.000 1.286 652 Q HN 0.706 nan 8.270 nan 0.000 0.445 653 L N 2.407 123.693 121.223 0.105 0.000 2.431 653 L HA 0.291 4.631 4.340 0.000 0.000 0.260 653 L C 1.088 177.981 176.870 0.040 0.000 1.098 653 L CA -0.901 54.022 54.840 0.138 0.000 0.800 653 L CB 0.417 42.559 42.059 0.139 0.000 1.210 653 L HN 0.720 nan 8.230 nan 0.000 0.465 654 N N 0.902 119.654 118.700 0.086 0.000 2.381 654 N HA -0.138 4.602 4.740 0.000 0.000 0.182 654 N C 1.120 176.645 175.510 0.024 0.000 1.025 654 N CA 1.060 54.134 53.050 0.041 0.000 0.888 654 N CB -0.362 38.178 38.487 0.088 0.000 0.965 654 N HN 0.650 nan 8.380 nan 0.000 0.438 655 N N -0.624 118.095 118.700 0.033 0.000 2.461 655 N HA 0.027 4.767 4.740 0.000 0.000 0.188 655 N C 1.067 176.583 175.510 0.010 0.000 1.134 655 N CA 0.612 53.673 53.050 0.018 0.000 0.878 655 N CB 0.290 38.789 38.487 0.021 0.000 0.972 655 N HN 0.073 nan 8.380 nan 0.000 0.456 656 G N 0.350 109.156 108.800 0.010 0.000 2.234 656 G HA2 -0.251 3.709 3.960 0.000 0.000 0.235 656 G HA3 -0.251 3.709 3.960 0.000 0.000 0.235 656 G C -0.454 174.453 174.900 0.013 0.000 0.997 656 G CA 0.154 45.257 45.100 0.004 0.000 0.623 656 G HN 0.452 nan 8.290 nan 0.000 0.514 657 D N 0.402 120.816 120.400 0.023 0.000 2.382 657 D HA 0.456 5.096 4.640 0.000 0.000 0.240 657 D C 0.470 176.800 176.300 0.050 0.000 1.146 657 D CA 0.152 54.167 54.000 0.025 0.000 0.897 657 D CB 1.770 42.595 40.800 0.041 0.000 1.197 657 D HN 0.209 nan 8.370 nan 0.000 0.432 658 V N 2.888 122.826 119.914 0.039 0.000 2.417 658 V HA 0.233 4.353 4.120 0.000 0.000 0.291 658 V C 0.259 176.475 176.094 0.204 0.000 1.024 658 V CA -0.719 61.643 62.300 0.104 0.000 0.861 658 V CB 1.587 33.432 31.823 0.036 0.000 0.985 658 V HN 0.279 nan 8.190 nan 0.000 0.436 659 K N 4.128 124.662 120.400 0.223 0.000 2.182 659 K HA 0.617 4.937 4.320 0.000 0.000 0.262 659 K C -1.181 175.483 176.600 0.106 0.000 0.957 659 K CA -0.771 55.583 56.287 0.112 0.000 0.842 659 K CB 2.507 35.001 32.500 -0.010 0.000 1.099 659 K HN 0.443 nan 8.250 nan 0.000 0.438 660 L N 4.143 125.333 121.223 -0.055 0.000 2.342 660 L HA 0.434 4.774 4.340 0.000 0.000 0.276 660 L C -1.142 175.586 176.870 -0.237 0.000 0.997 660 L CA -0.354 54.441 54.840 -0.076 0.000 0.838 660 L CB 0.343 42.207 42.059 -0.325 0.000 1.224 660 L HN 0.405 nan 8.230 nan 0.000 0.416 664 G N 1.812 110.713 108.800 0.167 0.000 2.827 664 G HA2 0.482 4.442 3.960 0.000 0.000 0.296 664 G HA3 0.482 4.442 3.960 0.000 0.000 0.296 664 G C -0.764 174.197 174.900 0.102 0.000 1.362 664 G CA -0.817 44.371 45.100 0.146 0.000 0.809 664 G HN 0.375 nan 8.290 nan 0.000 0.522 665 L N 1.025 122.209 121.223 -0.065 0.000 3.110 665 L HA 0.224 4.564 4.340 0.000 0.000 0.266 665 L C 1.924 178.741 176.870 -0.089 0.000 1.257 665 L CA 0.357 55.099 54.840 -0.164 0.000 1.038 665 L CB 0.765 42.648 42.059 -0.293 0.000 1.395 665 L HN 0.695 nan 8.230 nan 0.000 0.566 666 T N -4.835 109.693 114.554 -0.044 0.000 3.060 666 T HA 0.226 4.576 4.350 0.000 0.000 0.249 666 T C 1.571 176.252 174.700 -0.033 0.000 1.079 666 T CA 0.601 62.677 62.100 -0.039 0.000 1.013 666 T CB 0.718 69.567 68.868 -0.032 0.000 0.975 666 T HN 0.397 nan 8.240 nan 0.000 0.518 667 G N 1.982 110.768 108.800 -0.023 0.000 2.225 667 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 667 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 667 G C -0.297 174.584 174.900 -0.031 0.000 0.988 667 G CA 0.284 45.372 45.100 -0.021 0.000 0.625 667 G HN 0.925 nan 8.290 nan 0.000 0.527 668 D N -1.050 119.332 120.400 -0.031 0.000 2.592 668 D HA 0.617 5.257 4.640 0.000 0.000 0.263 668 D C -0.231 176.057 176.300 -0.019 0.000 1.132 668 D CA -1.184 52.788 54.000 -0.047 0.000 0.996 668 D CB 0.551 41.320 40.800 -0.051 0.000 1.442 668 D HN 0.476 nan 8.370 nan 0.000 0.486 669 L N 0.365 121.577 121.223 -0.019 0.000 2.477 669 L HA 0.188 4.528 4.340 0.000 0.000 0.272 669 L C -0.500 176.456 176.870 0.144 0.000 1.157 669 L CA 0.862 55.743 54.840 0.069 0.000 0.889 669 L CB -0.149 41.946 42.059 0.059 0.000 1.158 669 L HN 0.293 nan 8.230 nan 0.000 0.473 670 Q N 4.384 124.254 119.800 0.116 0.000 2.293 670 Q HA 0.639 4.979 4.340 0.000 0.000 0.261 670 Q C -1.326 174.715 176.000 0.068 0.000 0.960 670 Q CA -0.817 55.025 55.803 0.064 0.000 0.882 670 Q CB 2.516 31.260 28.738 0.010 0.000 1.275 670 Q HN 0.513 nan 8.270 nan 0.000 0.445 671 V N 1.206 121.139 119.914 0.032 0.000 2.577 671 V HA 0.717 4.837 4.120 0.000 0.000 0.303 671 V C -0.638 175.402 176.094 -0.091 0.000 1.042 671 V CA -0.806 61.440 62.300 -0.091 0.000 0.872 671 V CB 1.649 33.444 31.823 -0.047 0.000 0.998 671 V HN 0.869 nan 8.190 nan 0.000 0.423 672 A N 3.131 125.862 122.820 -0.148 0.000 2.320 672 A HA 0.936 5.256 4.320 0.000 0.000 0.334 672 A C -0.069 177.618 177.584 0.171 0.000 1.147 672 A CA -0.513 51.501 52.037 -0.039 0.000 0.820 672 A CB 1.414 20.252 19.000 -0.269 0.000 1.218 672 A HN 0.734 nan 8.150 nan 0.000 0.482 673 T N 1.031 115.793 114.554 0.347 0.000 2.861 673 T HA 0.570 4.920 4.350 0.000 0.000 0.287 673 T C -0.470 174.407 174.700 0.296 0.000 1.003 673 T CA -0.341 61.951 62.100 0.321 0.000 0.977 673 T CB 1.419 70.374 68.868 0.145 0.000 0.996 673 T HN 0.750 nan 8.240 nan 0.000 0.448 674 S N 1.554 117.257 115.700 0.005 0.000 2.502 674 S HA 0.414 4.884 4.470 0.000 0.000 0.304 674 S C 0.523 174.990 174.600 -0.222 0.000 1.097 674 S CA -0.806 57.148 58.200 -0.410 0.000 1.045 674 S CB 0.664 63.165 63.200 -1.165 0.000 1.019 674 S HN 0.510 nan 8.310 nan 0.000 0.481 675 K N 2.383 122.675 120.400 -0.181 0.000 2.374 675 K HA 0.135 4.455 4.320 0.000 0.000 0.196 675 K C -0.213 176.331 176.600 -0.094 0.000 1.023 675 K CA 0.336 56.564 56.287 -0.098 0.000 1.103 675 K CB 0.105 32.570 32.500 -0.059 0.000 0.848 675 K HN 0.784 nan 8.250 nan 0.000 0.528 676 D N -0.767 119.525 120.400 -0.181 0.000 2.891 676 D HA 0.194 4.834 4.640 0.000 0.000 0.312 676 D C 0.755 176.830 176.300 -0.375 0.000 1.354 676 D CA -0.391 53.524 54.000 -0.143 0.000 0.838 676 D CB 0.162 40.866 40.800 -0.160 0.000 1.117 676 D HN 0.102 nan 8.370 nan 0.000 0.473 677 G N -0.388 108.255 108.800 -0.261 0.000 2.153 677 G HA2 -0.042 3.918 3.960 0.000 0.000 0.252 677 G HA3 -0.042 3.918 3.960 0.000 0.000 0.252 677 G C 1.134 175.758 174.900 -0.460 0.000 0.994 677 G CA 0.303 45.178 45.100 -0.374 0.000 0.698 677 G HN 1.519 nan 8.290 nan 0.000 0.521 678 G N -2.988 105.492 108.800 -0.533 0.000 2.159 678 G HA2 -0.115 3.845 3.960 0.000 0.000 0.227 678 G HA3 -0.115 3.845 3.960 0.000 0.000 0.227 678 G C 1.166 175.733 174.900 -0.554 0.000 0.986 678 G CA 0.982 45.726 45.100 -0.594 0.000 0.651 678 G HN 1.413 nan 8.290 nan 0.000 0.523 679 V N 0.923 120.504 119.914 -0.554 0.000 2.346 679 V HA 0.190 4.311 4.120 0.000 0.000 0.244 679 V C 1.845 177.747 176.094 -0.319 0.000 1.037 679 V CA 2.490 64.589 62.300 -0.335 0.000 1.029 679 V CB -0.293 31.346 31.823 -0.306 0.000 0.663 679 V HN 1.023 nan 8.190 nan 0.000 0.454 680 T N -3.063 111.205 114.554 -0.476 0.000 2.930 680 T HA 0.572 4.923 4.350 0.000 0.000 0.290 680 T C -1.470 172.825 174.700 -0.675 0.000 1.052 680 T CA -0.693 61.189 62.100 -0.362 0.000 1.017 680 T CB 1.983 70.760 68.868 -0.151 0.000 1.137 680 T HN 0.230 nan 8.240 nan 0.000 0.511 681 W N 0.481 121.779 121.300 -0.003 0.000 2.785 681 W HA 0.535 5.195 4.660 0.000 0.000 0.333 681 W C 0.043 176.559 176.519 -0.005 0.000 1.062 681 W CA -0.880 56.463 57.345 -0.004 0.000 1.233 681 W CB 1.200 30.660 29.460 -0.001 0.000 1.413 681 W HN 0.570 nan 8.180 nan 0.000 0.489 682 E N 1.902 122.217 120.200 0.192 0.000 2.438 682 E HA -0.078 4.272 4.350 0.000 0.000 0.261 682 E C 1.375 178.043 176.600 0.113 0.000 1.103 682 E CA 0.109 56.576 56.400 0.111 0.000 0.959 682 E CB 0.593 30.344 29.700 0.084 0.000 0.958 682 E HN 0.642 nan 8.360 nan 0.000 0.447 683 K N 0.874 121.316 120.400 0.069 0.000 2.097 683 K HA -0.082 4.238 4.320 0.000 0.000 0.206 683 K C -0.025 176.598 176.600 0.038 0.000 1.049 683 K CA 1.185 57.503 56.287 0.052 0.000 0.933 683 K CB 0.216 32.736 32.500 0.034 0.000 0.717 683 K HN 0.209 nan 8.250 nan 0.000 0.442 684 D N 1.278 121.697 120.400 0.032 0.000 2.274 684 D HA 0.181 4.821 4.640 0.000 0.000 0.239 684 D C -0.706 175.598 176.300 0.006 0.000 1.104 684 D CA -0.411 53.596 54.000 0.011 0.000 0.840 684 D CB 1.222 42.022 40.800 0.001 0.000 1.100 684 D HN 0.041 nan 8.370 nan 0.000 0.477 685 I N 2.674 123.235 120.570 -0.014 0.000 2.337 685 I HA 0.031 4.201 4.170 0.000 0.000 0.291 685 I C 0.614 176.694 176.117 -0.061 0.000 1.046 685 I CA -0.434 60.847 61.300 -0.032 0.000 1.324 685 I CB 0.573 38.547 38.000 -0.043 0.000 1.409 685 I HN 0.030 nan 8.210 nan 0.000 0.494 686 K N 6.856 127.208 120.400 -0.079 0.000 2.249 686 K HA 0.435 4.756 4.320 0.000 0.000 0.280 686 K C -0.474 175.977 176.600 -0.248 0.000 1.033 686 K CA -0.062 56.108 56.287 -0.194 0.000 0.946 686 K CB 0.589 32.951 32.500 -0.231 0.000 1.005 686 K HN 0.435 nan 8.250 nan 0.000 0.469 687 R N 3.413 123.719 120.500 -0.324 0.000 2.562 687 R HA 0.315 4.655 4.340 0.000 0.000 0.298 687 R C -1.075 175.012 176.300 -0.355 0.000 0.961 687 R CA -0.739 55.228 56.100 -0.221 0.000 0.881 687 R CB 1.198 31.429 30.300 -0.116 0.000 1.159 687 R HN 0.529 nan 8.270 nan 0.000 0.450 688 Y N 2.831 123.155 120.300 0.039 0.000 2.575 688 Y HA 0.268 4.818 4.550 0.000 0.000 0.326 688 Y C -1.733 174.111 175.900 -0.095 0.000 0.979 688 Y CA -2.456 55.665 58.100 0.035 0.000 1.286 688 Y CB 1.614 40.140 38.460 0.110 0.000 1.093 688 Y HN 0.509 nan 8.280 nan 0.000 0.501 689 P HA -0.173 nan 4.420 nan 0.000 0.221 689 P C 0.943 178.184 177.300 -0.097 0.000 1.145 689 P CA 1.333 64.413 63.100 -0.033 0.000 0.795 689 P CB 0.401 32.093 31.700 -0.013 0.000 0.775 690 Q N -1.191 118.562 119.800 -0.080 0.000 2.226 690 Q HA -0.025 4.316 4.340 0.000 0.000 0.204 690 Q C 0.416 176.101 176.000 -0.524 0.000 0.975 690 Q CA 0.847 56.529 55.803 -0.202 0.000 0.866 690 Q CB -0.468 28.283 28.738 0.022 0.000 0.915 690 Q HN 0.133 nan 8.270 nan 0.000 0.440 691 V N 1.249 120.824 119.914 -0.566 0.000 2.350 691 V HA 0.220 4.341 4.120 0.000 0.000 0.285 691 V C -0.216 175.627 176.094 -0.419 0.000 1.014 691 V CA -1.101 60.744 62.300 -0.759 0.000 0.831 691 V CB 1.443 32.574 31.823 -1.153 0.000 1.000 691 V HN 0.039 nan 8.190 nan 0.000 0.433 692 K N 3.054 123.265 120.400 -0.315 0.000 2.258 692 K HA 0.291 4.611 4.320 0.000 0.000 0.264 692 K C -0.685 175.847 176.600 -0.114 0.000 1.007 692 K CA -0.190 55.999 56.287 -0.164 0.000 0.941 692 K CB 0.714 33.145 32.500 -0.114 0.000 0.966 692 K HN 0.758 nan 8.250 nan 0.000 0.480 693 D N 3.091 123.460 120.400 -0.052 0.000 2.476 693 D HA 0.067 4.707 4.640 0.000 0.000 0.251 693 D C -0.063 176.262 176.300 0.040 0.000 1.291 693 D CA -0.692 53.307 54.000 -0.003 0.000 0.939 693 D CB 1.577 42.383 40.800 0.010 0.000 1.221 693 D HN 0.247 nan 8.370 nan 0.000 0.567 694 V N 2.875 122.827 119.914 0.063 0.000 3.563 694 V HA 0.303 4.423 4.120 0.000 0.000 0.299 694 V C 0.262 176.471 176.094 0.192 0.000 1.290 694 V CA -0.238 62.120 62.300 0.097 0.000 1.201 694 V CB -1.780 30.094 31.823 0.085 0.000 1.045 694 V HN 0.657 nan 8.190 nan 0.000 0.425 695 Y N -1.510 118.790 120.300 0.001 0.000 3.027 695 Y HA -0.089 4.462 4.550 0.000 0.000 0.146 695 Y C -0.589 175.317 175.900 0.009 0.000 1.924 695 Y CA 0.501 58.600 58.100 -0.002 0.000 1.039 695 Y CB -1.450 37.016 38.460 0.010 0.000 1.555 695 Y HN 0.492 nan 8.280 nan 0.000 0.371 696 V N 3.922 123.753 119.914 -0.139 0.000 3.178 696 V HA 0.453 4.573 4.120 0.000 0.000 0.302 696 V C -0.103 175.793 176.094 -0.329 0.000 1.262 696 V CA -0.357 61.811 62.300 -0.219 0.000 1.030 696 V CB 1.847 33.647 31.823 -0.039 0.000 1.074 696 V HN 0.581 nan 8.190 nan 0.000 0.438 700 A N 1.584 124.413 122.820 0.015 0.000 2.549 700 A HA 0.915 5.235 4.320 0.000 0.000 0.297 700 A C -0.773 176.845 177.584 0.057 0.000 1.061 700 A CA -0.731 51.262 52.037 -0.073 0.000 0.690 700 A CB 1.115 19.838 19.000 -0.460 0.000 1.287 700 A HN 1.979 nan 8.150 nan 0.000 0.402 701 I N -1.007 119.614 120.570 0.085 0.000 2.865 701 I HA 0.546 4.716 4.170 0.000 0.000 0.302 701 I C -0.368 175.873 176.117 0.207 0.000 1.140 701 I CA -0.782 60.627 61.300 0.182 0.000 1.021 701 I CB 2.066 40.195 38.000 0.215 0.000 1.233 701 I HN 0.836 nan 8.210 nan 0.000 0.427 702 H N 2.548 121.723 119.070 0.175 0.000 2.562 702 H HA 0.600 5.156 4.556 0.000 0.000 0.352 702 H C -1.205 174.257 175.328 0.223 0.000 1.125 702 H CA 0.486 56.644 56.048 0.184 0.000 1.379 702 H CB 1.804 31.668 29.762 0.171 0.000 1.464 702 H HN 0.901 nan 8.280 nan 0.000 0.563 706 E N 3.042 122.899 120.200 -0.571 0.000 2.269 706 E HA -0.249 4.101 4.350 0.000 0.000 0.223 706 E C 0.933 177.458 176.600 -0.124 0.000 1.244 706 E CA 1.025 57.226 56.400 -0.332 0.000 0.713 706 E CB -1.399 28.116 29.700 -0.308 0.000 1.178 706 E HN 1.072 nan 8.360 nan 0.000 0.370 707 G N -0.055 108.691 108.800 -0.091 0.000 2.189 707 G HA2 -0.376 3.584 3.960 0.000 0.000 0.267 707 G HA3 -0.376 3.584 3.960 0.000 0.000 0.267 707 G C 0.161 175.048 174.900 -0.022 0.000 0.975 707 G CA 1.017 46.093 45.100 -0.040 0.000 0.644 707 G HN 0.309 nan 8.290 nan 0.000 0.537 708 K N 0.335 120.734 120.400 -0.001 0.000 2.156 708 K HA 0.536 4.857 4.320 0.000 0.000 0.254 708 K C -0.187 176.336 176.600 -0.129 0.000 0.950 708 K CA -0.687 55.555 56.287 -0.075 0.000 0.849 708 K CB 2.003 34.468 32.500 -0.058 0.000 1.100 708 K HN 0.278 nan 8.250 nan 0.000 0.434 709 E N 2.572 122.594 120.200 -0.296 0.000 2.197 709 E HA 0.237 4.588 4.350 0.000 0.000 0.281 709 E C -1.311 174.987 176.600 -0.504 0.000 0.995 709 E CA -0.373 55.874 56.400 -0.256 0.000 0.808 709 E CB 0.639 30.281 29.700 -0.098 0.000 1.093 709 E HN 0.403 nan 8.360 nan 0.000 0.394 710 Y N 2.285 122.506 120.300 -0.131 0.000 2.715 710 Y HA 0.565 5.115 4.550 0.000 0.000 0.331 710 Y C -0.260 175.549 175.900 -0.152 0.000 1.197 710 Y CA -0.975 57.076 58.100 -0.082 0.000 1.079 710 Y CB 1.622 40.140 38.460 0.097 0.000 1.298 710 Y HN 0.369 nan 8.280 nan 0.000 0.477 711 I N 2.119 122.733 120.570 0.073 0.000 2.569 711 I HA 0.420 4.591 4.170 0.000 0.000 0.290 711 I C -1.369 174.745 176.117 -0.005 0.000 1.088 711 I CA -0.576 60.730 61.300 0.009 0.000 1.047 711 I CB 2.147 40.139 38.000 -0.014 0.000 1.237 711 I HN 0.370 nan 8.210 nan 0.000 0.421 712 I N 6.703 127.272 120.570 -0.003 0.000 2.404 712 I HA 0.499 4.669 4.170 0.000 0.000 0.293 712 I C -0.856 175.271 176.117 0.016 0.000 0.992 712 I CA -0.611 60.681 61.300 -0.013 0.000 1.149 712 I CB 2.091 40.035 38.000 -0.093 0.000 1.315 712 I HN 0.342 nan 8.210 nan 0.000 0.446 713 L N 5.384 126.652 121.223 0.075 0.000 2.410 713 L HA 0.617 4.957 4.340 0.000 0.000 0.270 713 L C -0.875 176.049 176.870 0.090 0.000 0.983 713 L CA -0.073 54.792 54.840 0.041 0.000 0.822 713 L CB 2.049 44.108 42.059 0.000 0.000 1.285 713 L HN 0.602 nan 8.230 nan 0.000 0.409 714 S N 4.270 120.015 115.700 0.075 0.000 2.500 714 S HA 0.731 5.202 4.470 0.000 0.000 0.301 714 S C -1.072 173.614 174.600 0.143 0.000 1.092 714 S CA -0.461 57.778 58.200 0.066 0.000 1.030 714 S CB 1.060 64.313 63.200 0.088 0.000 1.031 714 S HN 0.951 nan 8.310 nan 0.000 0.483 715 N N 1.407 120.189 118.700 0.137 0.000 3.179 715 N HA 0.605 5.345 4.740 0.000 0.000 0.250 715 N C -1.036 174.559 175.510 0.142 0.000 1.507 715 N CA -1.299 51.882 53.050 0.219 0.000 0.883 715 N CB 0.875 39.435 38.487 0.121 0.000 1.435 715 N HN 0.640 nan 8.380 nan 0.000 0.532 716 A N -0.670 122.287 122.820 0.228 0.000 2.462 716 A HA 0.478 4.798 4.320 0.000 0.000 0.243 716 A C 1.197 178.791 177.584 0.018 0.000 1.076 716 A CA 0.345 52.466 52.037 0.140 0.000 0.773 716 A CB -0.125 19.010 19.000 0.225 0.000 1.010 716 A HN 0.820 nan 8.150 nan 0.000 0.493 717 G N 0.671 109.434 108.800 -0.062 0.000 2.744 717 G HA2 0.501 4.461 3.960 0.000 0.000 0.211 717 G HA3 0.501 4.461 3.960 0.000 0.000 0.211 717 G C 0.966 175.848 174.900 -0.031 0.000 1.146 717 G CA 0.809 45.875 45.100 -0.057 0.000 0.787 717 G HN 2.243 nan 8.290 nan 0.000 0.534 718 G N -0.313 108.486 108.800 -0.001 0.000 2.685 718 G HA2 -0.102 3.858 3.960 0.000 0.000 0.387 718 G HA3 -0.102 3.858 3.960 0.000 0.000 0.387 718 G C -1.456 173.447 174.900 0.005 0.000 1.324 718 G CA -0.198 44.909 45.100 0.013 0.000 0.878 718 G HN 0.023 nan 8.290 nan 0.000 0.527 719 P HA -0.054 nan 4.420 nan 0.000 0.216 719 P C 1.313 178.635 177.300 0.036 0.000 1.153 719 P CA 1.921 65.030 63.100 0.016 0.000 0.858 719 P CB 0.042 31.751 31.700 0.014 0.000 0.789 720 K N -1.354 119.078 120.400 0.053 0.000 2.220 720 K HA 0.346 4.666 4.320 0.000 0.000 0.265 720 K C 0.395 177.057 176.600 0.103 0.000 0.988 720 K CA -0.762 55.570 56.287 0.076 0.000 1.369 720 K CB 0.346 32.892 32.500 0.076 0.000 2.234 720 K HN -0.312 nan 8.250 nan 0.000 0.900 721 R N 2.522 123.101 120.500 0.133 0.000 3.268 721 R HA 0.046 4.386 4.340 0.000 0.000 0.217 721 R C -0.454 175.973 176.300 0.212 0.000 1.568 721 R CA 0.108 56.314 56.100 0.176 0.000 1.322 721 R CB -0.365 30.052 30.300 0.195 0.000 1.280 721 R HN 0.546 nan 8.270 nan 0.000 0.667 722 E N 0.192 120.504 120.200 0.186 0.000 2.437 722 E HA 0.197 4.547 4.350 0.000 0.000 0.280 722 E C -1.039 175.608 176.600 0.079 0.000 1.044 722 E CA -1.210 55.298 56.400 0.181 0.000 0.826 722 E CB 0.875 30.651 29.700 0.127 0.000 1.358 722 E HN 0.061 nan 8.360 nan 0.000 0.459 723 N N -0.034 118.676 118.700 0.016 0.000 2.610 723 N HA -0.129 4.611 4.740 0.000 0.000 0.271 723 N C 0.113 175.396 175.510 -0.378 0.000 1.146 723 N CA 1.164 54.129 53.050 -0.141 0.000 0.711 723 N CB -1.263 37.165 38.487 -0.098 0.000 0.883 723 N HN 0.788 nan 8.380 nan 0.000 0.548 727 H N 4.406 123.400 119.070 -0.126 0.000 2.473 727 H HA 0.667 5.223 4.556 0.000 0.000 0.327 727 H C -0.594 174.767 175.328 0.055 0.000 1.105 727 H CA -0.553 55.470 56.048 -0.041 0.000 1.280 727 H CB 2.701 32.441 29.762 -0.037 0.000 1.450 727 H HN 0.475 nan 8.280 nan 0.000 0.492 728 L N 2.536 123.800 121.223 0.068 0.000 2.313 728 L HA 0.616 4.956 4.340 0.000 0.000 0.283 728 L C -0.763 176.098 176.870 -0.015 0.000 1.013 728 L CA -0.470 54.340 54.840 -0.049 0.000 0.816 728 L CB 1.174 43.046 42.059 -0.312 0.000 1.236 728 L HN 0.739 nan 8.230 nan 0.000 0.419 729 A N 4.397 127.101 122.820 -0.193 0.000 2.414 729 A HA 0.814 5.134 4.320 0.000 0.000 0.306 729 A C -0.962 176.516 177.584 -0.176 0.000 1.054 729 A CA -0.810 50.912 52.037 -0.524 0.000 0.724 729 A CB 1.270 19.314 19.000 -1.594 0.000 1.267 729 A HN 0.689 nan 8.150 nan 0.000 0.418 730 R N 1.333 121.730 120.500 -0.171 0.000 2.308 730 R HA 0.521 4.862 4.340 0.000 0.000 0.305 730 R C -1.211 174.934 176.300 -0.258 0.000 1.053 730 R CA -0.060 55.921 56.100 -0.199 0.000 0.957 730 R CB 0.823 31.035 30.300 -0.146 0.000 1.022 730 R HN 0.426 nan 8.270 nan 0.000 0.461 731 V N 5.706 125.459 119.914 -0.268 0.000 2.348 731 V HA 0.227 4.347 4.120 0.000 0.000 0.270 731 V C 0.149 176.164 176.094 -0.132 0.000 1.037 731 V CA -0.625 61.579 62.300 -0.160 0.000 0.872 731 V CB 0.968 32.738 31.823 -0.088 0.000 1.002 731 V HN 0.782 nan 8.190 nan 0.000 0.464 732 E N 3.262 123.409 120.200 -0.088 0.000 2.376 732 E HA 0.164 4.514 4.350 0.000 0.000 0.254 732 E C 1.103 177.684 176.600 -0.032 0.000 1.213 732 E CA -0.317 56.048 56.400 -0.060 0.000 0.945 732 E CB 0.833 30.512 29.700 -0.035 0.000 1.057 732 E HN 0.641 nan 8.360 nan 0.000 0.479 733 E N 0.672 120.858 120.200 -0.023 0.000 2.204 733 E HA -0.191 4.159 4.350 0.000 0.000 0.195 733 E C 0.992 177.593 176.600 0.002 0.000 0.990 733 E CA 1.044 57.438 56.400 -0.010 0.000 0.821 733 E CB -0.042 29.652 29.700 -0.010 0.000 0.750 733 E HN 0.355 nan 8.360 nan 0.000 0.477 734 N N -0.365 118.338 118.700 0.005 0.000 2.322 734 N HA 0.032 4.772 4.740 0.000 0.000 0.194 734 N C 1.128 176.653 175.510 0.024 0.000 1.126 734 N CA 0.805 53.863 53.050 0.014 0.000 0.845 734 N CB 0.731 39.227 38.487 0.015 0.000 0.976 734 N HN 0.179 nan 8.380 nan 0.000 0.475 735 G N -0.565 108.250 108.800 0.024 0.000 2.199 735 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 735 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 735 G C -0.259 174.669 174.900 0.048 0.000 0.982 735 G CA 0.069 45.193 45.100 0.040 0.000 0.632 735 G HN 0.382 nan 8.290 nan 0.000 0.529 736 E N 0.193 120.418 120.200 0.042 0.000 2.390 736 E HA 0.522 4.872 4.350 0.000 0.000 0.261 736 E C 0.791 177.400 176.600 0.015 0.000 1.076 736 E CA -0.090 56.352 56.400 0.069 0.000 0.905 736 E CB 0.836 30.577 29.700 0.069 0.000 0.984 736 E HN 0.468 nan 8.360 nan 0.000 0.427 737 L N 1.155 122.392 121.223 0.024 0.000 2.325 737 L HA 0.401 4.741 4.340 0.000 0.000 0.278 737 L C 0.095 176.805 176.870 -0.268 0.000 1.023 737 L CA -0.554 54.140 54.840 -0.244 0.000 0.811 737 L CB 1.650 43.394 42.059 -0.525 0.000 1.249 737 L HN 0.280 nan 8.230 nan 0.000 0.431 738 T N 0.681 115.003 114.554 -0.387 0.000 2.892 738 T HA 0.277 4.627 4.350 0.000 0.000 0.311 738 T C -0.856 173.636 174.700 -0.346 0.000 1.033 738 T CA -0.447 61.519 62.100 -0.224 0.000 0.991 738 T CB 0.293 69.110 68.868 -0.085 0.000 0.981 738 T HN 0.281 nan 8.240 nan 0.000 0.457 739 W N 4.167 125.462 121.300 -0.008 0.000 2.446 739 W HA 0.323 4.983 4.660 0.000 0.000 0.316 739 W C 1.059 177.538 176.519 -0.068 0.000 1.376 739 W CA -0.640 56.677 57.345 -0.046 0.000 1.300 739 W CB 0.209 29.694 29.460 0.042 0.000 1.351 739 W HN 0.620 nan 8.180 nan 0.000 0.530 740 L N 2.038 123.271 121.223 0.016 0.000 2.269 740 L HA 0.231 4.571 4.340 0.000 0.000 0.200 740 L C 0.785 177.557 176.870 -0.163 0.000 1.069 740 L CA 0.684 55.498 54.840 -0.043 0.000 0.804 740 L CB -0.378 41.660 42.059 -0.034 0.000 0.987 740 L HN 0.083 nan 8.230 nan 0.000 0.468 741 K N -0.806 119.400 120.400 -0.323 0.000 2.443 741 K HA 0.492 4.812 4.320 0.000 0.000 0.251 741 K C -1.312 174.886 176.600 -0.670 0.000 0.972 741 K CA -0.501 55.533 56.287 -0.421 0.000 0.833 741 K CB 1.427 33.703 32.500 -0.373 0.000 1.317 741 K HN -0.049 nan 8.250 nan 0.000 0.441 742 H N 1.664 120.652 119.070 -0.138 0.000 3.177 742 H HA 0.364 4.920 4.556 0.000 0.000 0.314 742 H C -0.963 174.175 175.328 -0.318 0.000 1.059 742 H CA -0.758 55.180 56.048 -0.183 0.000 1.515 742 H CB 1.058 30.797 29.762 -0.038 0.000 1.672 742 H HN 0.399 nan 8.280 nan 0.000 0.514 743 N N 3.917 122.381 118.700 -0.392 0.000 2.342 743 N HA 0.228 4.968 4.740 0.000 0.000 0.293 743 N C -2.621 172.656 175.510 -0.390 0.000 1.026 743 N CA -1.480 51.293 53.050 -0.463 0.000 0.857 743 N CB 2.977 40.965 38.487 -0.831 0.000 1.256 743 N HN 0.306 nan 8.380 nan 0.000 0.484 744 P HA 0.165 nan 4.420 nan 0.000 0.271 744 P C 0.295 177.516 177.300 -0.131 0.000 1.216 744 P CA -0.094 62.865 63.100 -0.236 0.000 0.771 744 P CB 1.585 33.180 31.700 -0.175 0.000 0.864 745 I N 0.494 120.894 120.570 -0.283 0.000 4.456 745 I HA 0.148 4.318 4.170 0.000 0.000 0.329 745 I C -0.239 175.663 176.117 -0.359 0.000 1.313 745 I CA 0.324 61.449 61.300 -0.291 0.000 1.205 745 I CB 0.658 38.410 38.000 -0.415 0.000 1.179 745 I HN 0.273 nan 8.210 nan 0.000 0.419 746 Q N 2.189 121.741 119.800 -0.412 0.000 2.371 746 Q HA 0.236 4.577 4.340 0.000 0.000 0.244 746 Q C -1.179 174.691 176.000 -0.217 0.000 0.882 746 Q CA -0.713 54.896 55.803 -0.323 0.000 0.866 746 Q CB 1.112 29.621 28.738 -0.382 0.000 1.399 746 Q HN 0.237 nan 8.270 nan 0.000 0.432 747 K N 2.004 122.331 120.400 -0.122 0.000 2.180 747 K HA 0.763 5.083 4.320 0.000 0.000 0.251 747 K C 0.546 177.201 176.600 0.092 0.000 1.014 747 K CA 0.103 56.371 56.287 -0.031 0.000 0.913 747 K CB 0.422 32.918 32.500 -0.008 0.000 1.008 747 K HN 0.884 nan 8.250 nan 0.000 0.490 748 G N 0.605 109.484 108.800 0.132 0.000 2.645 748 G HA2 -0.235 3.726 3.960 0.000 0.000 0.239 748 G HA3 -0.235 3.726 3.960 0.000 0.000 0.239 748 G C -0.970 174.117 174.900 0.310 0.000 1.331 748 G CA -0.300 44.938 45.100 0.230 0.000 0.890 748 G HN 0.747 nan 8.290 nan 0.000 0.572 749 E N -0.401 120.005 120.200 0.342 0.000 2.529 749 E HA 0.375 4.725 4.350 0.000 0.000 0.259 749 E C -0.464 176.474 176.600 0.564 0.000 0.966 749 E CA 0.793 57.414 56.400 0.367 0.000 0.937 749 E CB 0.636 30.491 29.700 0.258 0.000 0.923 749 E HN 0.655 nan 8.360 nan 0.000 0.468 750 F N 0.968 121.050 119.950 0.221 0.000 2.605 750 F HA 0.469 4.996 4.527 0.000 0.000 0.320 750 F C -0.545 175.282 175.800 0.046 0.000 1.159 750 F CA -0.302 57.779 58.000 0.135 0.000 0.999 750 F CB 0.960 39.984 39.000 0.039 0.000 1.258 750 F HN 0.462 nan 8.300 nan 0.000 0.464 751 A N 3.638 126.176 122.820 -0.471 0.000 2.905 751 A HA 0.520 4.841 4.320 0.000 0.000 0.193 751 A C -1.249 176.183 177.584 -0.254 0.000 1.268 751 A CA -0.221 51.665 52.037 -0.251 0.000 1.416 751 A CB -0.307 18.501 19.000 -0.320 0.000 1.753 751 A HN 0.553 nan 8.150 nan 0.000 0.583 752 Y N 2.534 122.592 120.300 -0.403 0.000 2.578 752 Y HA 0.319 4.869 4.550 0.000 0.000 0.339 752 Y C 0.895 176.646 175.900 -0.249 0.000 1.231 752 Y CA 0.140 58.096 58.100 -0.240 0.000 1.461 752 Y CB 0.216 38.581 38.460 -0.158 0.000 1.323 752 Y HN 0.709 nan 8.280 nan 0.000 0.590 753 N N -0.565 118.157 118.700 0.037 0.000 2.708 753 N HA 0.472 5.212 4.740 0.000 0.000 0.257 753 N C -1.798 173.803 175.510 0.152 0.000 1.373 753 N CA -0.824 52.282 53.050 0.093 0.000 0.843 753 N CB 2.198 40.761 38.487 0.126 0.000 1.503 753 N HN 0.394 nan 8.380 nan 0.000 0.504 754 S N 0.698 116.521 115.700 0.205 0.000 2.720 754 S HA 0.492 4.962 4.470 0.000 0.000 0.278 754 S C -1.124 173.630 174.600 0.256 0.000 1.172 754 S CA -0.675 57.653 58.200 0.213 0.000 1.019 754 S CB 0.338 63.663 63.200 0.209 0.000 1.049 754 S HN 0.461 nan 8.310 nan 0.000 0.483 755 L N 4.006 125.374 121.223 0.241 0.000 2.360 755 L HA 0.690 5.030 4.340 0.000 0.000 0.271 755 L C -0.088 176.938 176.870 0.261 0.000 1.057 755 L CA -0.584 54.414 54.840 0.264 0.000 0.803 755 L CB 1.318 43.522 42.059 0.243 0.000 1.207 755 L HN 0.534 nan 8.230 nan 0.000 0.445 756 Q N 1.672 121.638 119.800 0.276 0.000 2.340 756 Q HA 0.246 4.586 4.340 0.000 0.000 0.276 756 Q C -1.348 174.815 176.000 0.272 0.000 1.048 756 Q CA -0.634 55.328 55.803 0.265 0.000 0.832 756 Q CB 2.761 31.654 28.738 0.258 0.000 1.373 756 Q HN 0.584 nan 8.270 nan 0.000 0.409 757 E N 2.377 122.739 120.200 0.270 0.000 2.259 757 E HA 0.239 4.590 4.350 0.000 0.000 0.281 757 E C 0.039 176.658 176.600 0.031 0.000 1.027 757 E CA -0.010 56.504 56.400 0.190 0.000 0.838 757 E CB 0.590 30.433 29.700 0.238 0.000 1.066 757 E HN 0.580 nan 8.360 nan 0.000 0.401 758 L N 3.658 124.810 121.223 -0.119 0.000 2.556 758 L HA 0.399 4.739 4.340 0.000 0.000 0.226 758 L C 0.994 177.807 176.870 -0.095 0.000 1.089 758 L CA 0.345 55.146 54.840 -0.065 0.000 0.864 758 L CB -0.131 41.899 42.059 -0.049 0.000 1.067 758 L HN 0.870 nan 8.230 nan 0.000 0.477 759 G N 0.666 109.362 108.800 -0.173 0.000 2.663 759 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 759 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 759 G C 0.105 174.925 174.900 -0.133 0.000 1.288 759 G CA -0.209 44.818 45.100 -0.123 0.000 0.836 759 G HN 0.321 nan 8.290 nan 0.000 0.584 760 N N -1.031 117.617 118.700 -0.086 0.000 2.714 760 N HA 0.141 4.881 4.740 0.000 0.000 0.250 760 N C 1.779 177.254 175.510 -0.058 0.000 1.117 760 N CA 3.148 56.162 53.050 -0.060 0.000 0.719 760 N CB -0.972 37.487 38.487 -0.046 0.000 1.081 760 N HN 2.763 nan 8.380 nan 0.000 0.557 761 G N -1.710 107.034 108.800 -0.094 0.000 2.143 761 G HA2 -0.301 3.659 3.960 0.000 0.000 0.248 761 G HA3 -0.301 3.659 3.960 0.000 0.000 0.248 761 G C -0.252 174.554 174.900 -0.157 0.000 0.991 761 G CA 0.600 45.686 45.100 -0.025 0.000 0.689 761 G HN 0.662 nan 8.290 nan 0.000 0.522 762 E N -1.171 118.796 120.200 -0.388 0.000 2.235 762 E HA 0.743 5.093 4.350 0.000 0.000 0.265 762 E C -0.904 175.182 176.600 -0.857 0.000 0.940 762 E CA -0.874 55.275 56.400 -0.419 0.000 0.819 762 E CB 1.399 30.983 29.700 -0.194 0.000 1.206 762 E HN 0.285 nan 8.360 nan 0.000 0.409 763 Y N -0.903 119.157 120.300 -0.400 0.000 2.562 763 Y HA 0.604 5.154 4.550 0.000 0.000 0.345 763 Y C 0.321 175.860 175.900 -0.601 0.000 1.045 763 Y CA -0.958 56.816 58.100 -0.543 0.000 1.028 763 Y CB 2.464 40.382 38.460 -0.904 0.000 1.297 763 Y HN 0.610 nan 8.280 nan 0.000 0.463 764 G N 1.186 109.931 108.800 -0.092 0.000 2.533 764 G HA2 0.751 4.711 3.960 0.000 0.000 0.304 764 G HA3 0.751 4.711 3.960 0.000 0.000 0.304 764 G C -1.987 172.997 174.900 0.141 0.000 1.263 764 G CA -0.861 44.224 45.100 -0.025 0.000 0.964 764 G HN 0.672 nan 8.290 nan 0.000 0.479 765 I N 0.573 121.192 120.570 0.083 0.000 2.644 765 I HA 0.505 4.675 4.170 0.000 0.000 0.291 765 I C -1.890 174.450 176.117 0.371 0.000 1.180 765 I CA -1.009 60.473 61.300 0.303 0.000 1.040 765 I CB 2.121 40.350 38.000 0.382 0.000 1.255 765 I HN 0.450 nan 8.210 nan 0.000 0.422 766 L N 9.281 130.745 121.223 0.400 0.000 2.305 766 L HA 0.635 4.975 4.340 0.000 0.000 0.284 766 L C -1.383 175.626 176.870 0.231 0.000 1.013 766 L CA -0.118 54.895 54.840 0.290 0.000 0.819 766 L CB 1.178 43.387 42.059 0.250 0.000 1.227 766 L HN 0.542 nan 8.230 nan 0.000 0.417 767 Y N 1.118 121.443 120.300 0.041 0.000 2.615 767 Y HA 0.684 5.234 4.550 0.000 0.000 0.341 767 Y C -0.889 174.904 175.900 -0.179 0.000 1.089 767 Y CA -1.283 56.739 58.100 -0.130 0.000 1.049 767 Y CB 0.951 39.276 38.460 -0.226 0.000 1.296 767 Y HN 0.543 nan 8.280 nan 0.000 0.470 768 E N 1.269 121.335 120.200 -0.222 0.000 2.227 768 E HA 0.359 4.710 4.350 0.000 0.000 0.282 768 E C -1.473 175.045 176.600 -0.136 0.000 1.015 768 E CA -0.415 55.779 56.400 -0.344 0.000 0.823 768 E CB 1.035 30.224 29.700 -0.852 0.000 1.081 768 E HN 0.734 nan 8.360 nan 0.000 0.396 769 H N 0.460 119.554 119.070 0.041 0.000 3.068 769 H HA 0.347 4.903 4.556 0.000 0.000 0.342 769 H C -1.558 173.968 175.328 0.330 0.000 1.284 769 H CA -0.531 55.675 56.048 0.263 0.000 1.181 769 H CB 1.592 31.569 29.762 0.359 0.000 1.898 769 H HN 0.501 nan 8.280 nan 0.000 0.540 770 T N 1.227 115.508 114.554 -0.455 0.000 2.883 770 T HA 0.710 5.060 4.350 0.000 0.000 0.301 770 T C -0.983 173.384 174.700 -0.556 0.000 1.158 770 T CA -0.672 61.208 62.100 -0.367 0.000 1.007 770 T CB 2.570 71.339 68.868 -0.165 0.000 1.186 770 T HN 0.851 nan 8.240 nan 0.000 0.499 771 E N 0.498 120.547 120.200 -0.253 0.000 2.422 771 E HA 0.353 4.703 4.350 0.000 0.000 0.280 771 E C -1.179 175.397 176.600 -0.041 0.000 1.091 771 E CA -1.418 54.920 56.400 -0.103 0.000 0.849 771 E CB 0.928 30.638 29.700 0.016 0.000 1.353 771 E HN 0.911 nan 8.360 nan 0.000 0.449 772 K N -0.290 120.104 120.400 -0.009 0.000 3.071 772 K HA -0.273 4.048 4.320 0.000 0.000 0.262 772 K C 0.676 177.264 176.600 -0.020 0.000 0.977 772 K CA 1.463 57.748 56.287 -0.004 0.000 0.721 772 K CB -2.683 29.822 32.500 0.009 0.000 1.293 772 K HN 1.606 nan 8.250 nan 0.000 0.475 773 G N -0.406 108.374 108.800 -0.033 0.000 2.166 773 G HA2 -0.403 3.557 3.960 0.000 0.000 0.260 773 G HA3 -0.403 3.557 3.960 0.000 0.000 0.260 773 G C 0.048 174.914 174.900 -0.056 0.000 0.986 773 G CA 0.756 45.830 45.100 -0.043 0.000 0.683 773 G HN 0.687 nan 8.290 nan 0.000 0.527 774 Q N 0.240 120.003 119.800 -0.062 0.000 2.361 774 Q HA 0.250 4.590 4.340 0.000 0.000 0.276 774 Q C 0.757 176.694 176.000 -0.105 0.000 1.022 774 Q CA 0.150 55.914 55.803 -0.065 0.000 0.898 774 Q CB 0.361 29.068 28.738 -0.053 0.000 1.246 774 Q HN 0.671 nan 8.270 nan 0.000 0.410 775 N N 0.197 118.837 118.700 -0.100 0.000 2.482 775 N HA 0.224 4.964 4.740 0.000 0.000 0.260 775 N C -0.774 174.601 175.510 -0.224 0.000 1.236 775 N CA -0.514 52.447 53.050 -0.148 0.000 0.938 775 N CB 0.574 38.992 38.487 -0.116 0.000 1.128 775 N HN 0.585 nan 8.380 nan 0.000 0.448 776 A N 2.070 124.662 122.820 -0.381 0.000 2.444 776 A HA 0.242 4.563 4.320 0.000 0.000 0.273 776 A C -1.088 176.305 177.584 -0.318 0.000 1.136 776 A CA 0.443 52.034 52.037 -0.744 0.000 0.799 776 A CB -0.506 17.890 19.000 -1.005 0.000 1.081 776 A HN 0.630 nan 8.150 nan 0.000 0.509 777 Y N -0.028 120.236 120.300 -0.059 0.000 2.669 777 Y HA 0.527 5.077 4.550 0.000 0.000 0.335 777 Y C 0.572 176.480 175.900 0.014 0.000 1.116 777 Y CA -0.525 57.551 58.100 -0.040 0.000 1.081 777 Y CB 2.088 40.516 38.460 -0.053 0.000 1.297 777 Y HN 0.486 nan 8.280 nan 0.000 0.484 778 T N 2.742 117.423 114.554 0.213 0.000 2.794 778 T HA 0.487 4.837 4.350 0.000 0.000 0.280 778 T C -1.214 173.523 174.700 0.061 0.000 0.987 778 T CA -0.503 61.670 62.100 0.120 0.000 0.993 778 T CB 0.340 69.250 68.868 0.070 0.000 0.939 778 T HN 0.165 nan 8.240 nan 0.000 0.449 779 L N 3.640 124.869 121.223 0.010 0.000 2.257 779 L HA 0.484 4.825 4.340 0.000 0.000 0.290 779 L C 0.447 177.187 176.870 -0.216 0.000 1.044 779 L CA 0.222 55.012 54.840 -0.083 0.000 0.810 779 L CB 1.038 43.128 42.059 0.052 0.000 1.193 779 L HN 0.603 nan 8.230 nan 0.000 0.425 780 S N 2.684 118.120 115.700 -0.441 0.000 2.648 780 S HA 0.685 5.155 4.470 0.000 0.000 0.305 780 S C -1.003 173.350 174.600 -0.412 0.000 1.094 780 S CA -0.502 57.426 58.200 -0.454 0.000 0.983 780 S CB 1.889 64.812 63.200 -0.461 0.000 1.101 780 S HN 0.326 nan 8.310 nan 0.000 0.514 781 F N 1.213 120.999 119.950 -0.274 0.000 2.551 781 F HA 0.696 5.223 4.527 0.000 0.000 0.316 781 F C -0.336 175.548 175.800 0.141 0.000 1.089 781 F CA -0.587 57.396 58.000 -0.028 0.000 0.915 781 F CB 1.176 40.171 39.000 -0.008 0.000 1.186 781 F HN 0.462 nan 8.300 nan 0.000 0.456 782 R N 3.768 123.929 120.500 -0.566 0.000 2.740 782 R HA 0.447 4.788 4.340 0.000 0.000 0.273 782 R C -1.709 174.188 176.300 -0.672 0.000 0.998 782 R CA -1.315 54.550 56.100 -0.392 0.000 0.900 782 R CB 2.738 33.027 30.300 -0.018 0.000 1.223 782 R HN 0.658 nan 8.270 nan 0.000 0.466 783 K N 2.449 122.646 120.400 -0.337 0.000 2.378 783 K HA 0.522 4.842 4.320 0.000 0.000 0.252 783 K C -1.503 175.058 176.600 -0.064 0.000 0.931 783 K CA -0.562 55.580 56.287 -0.242 0.000 0.794 783 K CB 1.101 33.542 32.500 -0.100 0.000 1.181 783 K HN 0.438 nan 8.250 nan 0.000 0.425 784 F N 0.573 120.470 119.950 -0.088 0.000 2.643 784 F HA 0.503 5.030 4.527 0.000 0.000 0.314 784 F C -0.807 175.076 175.800 0.138 0.000 1.096 784 F CA -1.061 56.884 58.000 -0.091 0.000 0.953 784 F CB 0.920 39.745 39.000 -0.291 0.000 1.345 784 F HN 0.667 nan 8.300 nan 0.000 0.468 785 N N -0.459 118.471 118.700 0.384 0.000 2.815 785 N HA 0.170 4.910 4.740 0.000 0.000 0.315 785 N C 0.100 175.907 175.510 0.494 0.000 1.320 785 N CA -1.013 52.258 53.050 0.369 0.000 0.846 785 N CB 1.342 39.969 38.487 0.233 0.000 1.344 785 N HN 0.883 nan 8.380 nan 0.000 0.593 786 W N 0.710 122.162 121.300 0.254 0.000 2.342 786 W HA -0.162 4.498 4.660 0.000 0.000 0.297 786 W C 0.513 177.046 176.519 0.023 0.000 1.213 786 W CA 1.608 59.007 57.345 0.090 0.000 1.251 786 W CB -0.302 29.096 29.460 -0.103 0.000 1.136 786 W HN 0.611 nan 8.180 nan 0.000 0.526 787 D N -0.129 120.371 120.400 0.166 0.000 2.178 787 D HA -0.201 4.439 4.640 0.000 0.000 0.201 787 D C 1.785 178.069 176.300 -0.028 0.000 0.980 787 D CA 1.368 55.402 54.000 0.058 0.000 0.842 787 D CB -0.838 40.040 40.800 0.130 0.000 0.948 787 D HN 0.179 nan 8.370 nan 0.000 0.472 788 F N 1.298 121.204 119.950 -0.073 0.000 2.206 788 F HA -0.038 4.490 4.527 0.000 0.000 0.298 788 F C 2.106 177.741 175.800 -0.274 0.000 1.090 788 F CA 0.799 58.725 58.000 -0.122 0.000 1.323 788 F CB -0.230 38.753 39.000 -0.028 0.000 1.028 788 F HN -0.158 nan 8.300 nan 0.000 0.492 789 L N -0.235 120.739 121.223 -0.416 0.000 2.056 789 L HA -0.174 4.166 4.340 0.000 0.000 0.207 789 L C 2.558 178.956 176.870 -0.787 0.000 1.078 789 L CA 1.626 56.048 54.840 -0.696 0.000 0.749 789 L CB -0.715 40.876 42.059 -0.779 0.000 0.901 789 L HN 0.299 nan 8.230 nan 0.000 0.433 790 S N -2.069 113.128 115.700 -0.837 0.000 2.492 790 S HA 0.096 4.566 4.470 0.000 0.000 0.218 790 S C 0.739 175.127 174.600 -0.353 0.000 1.016 790 S CA -0.239 57.589 58.200 -0.620 0.000 0.916 790 S CB 0.071 62.882 63.200 -0.649 0.000 0.791 790 S HN 0.196 nan 8.310 nan 0.000 0.513 791 K N 1.923 122.133 120.400 -0.317 0.000 2.123 791 K HA 0.369 4.689 4.320 0.000 0.000 0.259 791 K C -1.348 175.113 176.600 -0.232 0.000 0.960 791 K CA -0.659 55.508 56.287 -0.201 0.000 0.872 791 K CB 0.780 33.211 32.500 -0.114 0.000 1.079 791 K HN 0.166 nan 8.250 nan 0.000 0.440 792 D N 3.650 123.952 120.400 -0.163 0.000 2.339 792 D HA 0.122 4.762 4.640 0.000 0.000 0.241 792 D C 0.537 176.768 176.300 -0.115 0.000 1.183 792 D CA -0.050 53.857 54.000 -0.154 0.000 0.859 792 D CB 0.760 41.495 40.800 -0.108 0.000 1.067 792 D HN 0.232 nan 8.370 nan 0.000 0.484 793 L N 0.000 121.146 121.223 -0.128 0.000 2.949 793 L HA 0.000 4.340 4.340 0.000 0.000 0.249 793 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 793 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 793 L HN 0.000 nan 8.230 nan 0.000 0.502