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 2w20_1_A DATA FIRST_RESID 321 DATA SEQUENCE AALTEKTDIF ESGRNGKPNK DGIKSYRIPA LLKTDKGTLI AGADERRLHS DATA SEQUENCE SDWGDIGMVI RRSEDNGKTW GDRVTITNLR DNPKASDPSI GSPVNIDMVL DATA SEQUENCE VQDPETKRIF SIYDMFPEGK GIFGMSSQKE EAYKKIDGKT YQILYREGEK DATA SEQUENCE GAYTIRENGT VYTPDGKATD YRVVVDPVKP AYSDKGDLYK GNQLLGNIYF DATA SEQUENCE TTNKTSPFRI AKDSYLWMSY SDDDGKTWSA PQDITPMVKA DWMKFLGVGP DATA SEQUENCE GTGIVLRNGP HKGRILIPVY TTNNVSHLNG SQSSRIIYSD DHGKTWHAGE DATA SEQUENCE AVNDNRQVDG QKIHSSTMNN RRAQNTESTV VQLNNGDVKL FMRGLTGDLQ DATA SEQUENCE VATSKDGGVT WEKDIKRYPQ VKDVYVQMSA IHTMHEGKEY IILSNAGGPK DATA SEQUENCE RENGMVHLAR VEENGELTWL KHNPIQKGEF AYNSLQELGN GEYGILYEHT DATA SEQUENCE EKGQNAYTLS FRKFNWDFLS 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 321 A HA 0.000 nan 4.320 nan 0.000 0.244 321 A C 0.000 177.626 177.584 0.070 0.000 1.274 321 A CA 0.000 52.070 52.037 0.055 0.000 0.836 321 A CB 0.000 19.024 19.000 0.040 0.000 0.831 322 A N 0.313 123.196 122.820 0.104 0.000 2.387 322 A HA 0.570 4.893 4.320 0.005 0.000 0.234 322 A C 0.056 177.678 177.584 0.063 0.000 1.253 322 A CA 0.599 52.720 52.037 0.140 0.000 0.894 322 A CB -0.225 18.915 19.000 0.233 0.000 0.963 322 A HN 1.808 nan 8.150 nan 0.000 0.508 323 L N 0.546 121.748 121.223 -0.035 0.000 2.438 323 L HA 0.530 4.873 4.340 0.005 0.000 0.270 323 L C 0.153 176.975 176.870 -0.080 0.000 0.972 323 L CA -0.030 54.693 54.840 -0.195 0.000 0.831 323 L CB 1.852 43.633 42.059 -0.464 0.000 1.273 323 L HN 0.221 nan 8.230 nan 0.000 0.405 324 T N 0.543 115.065 114.554 -0.053 0.000 2.828 324 T HA 0.423 4.776 4.350 0.005 0.000 0.290 324 T C 0.264 174.969 174.700 0.008 0.000 1.019 324 T CA -0.700 61.402 62.100 0.003 0.000 1.031 324 T CB 0.615 69.509 68.868 0.044 0.000 1.001 324 T HN 0.585 nan 8.240 nan 0.000 0.531 325 E N 0.851 121.074 120.200 0.038 0.000 2.408 325 E HA 0.094 4.447 4.350 0.005 0.000 0.259 325 E C 0.139 176.785 176.600 0.076 0.000 1.110 325 E CA -0.231 56.198 56.400 0.048 0.000 0.929 325 E CB 0.520 30.251 29.700 0.052 0.000 0.971 325 E HN 0.654 nan 8.360 nan 0.000 0.438 326 K N 1.097 121.546 120.400 0.081 0.000 2.436 326 K HA 0.045 4.368 4.320 0.005 0.000 0.282 326 K C -0.723 175.931 176.600 0.089 0.000 1.044 326 K CA 0.378 56.726 56.287 0.101 0.000 1.028 326 K CB 0.301 32.865 32.500 0.107 0.000 0.919 326 K HN 0.232 nan 8.250 nan 0.000 0.474 327 T N 4.268 118.887 114.554 0.109 0.000 2.794 327 T HA 0.187 4.540 4.350 0.005 0.000 0.280 327 T C -1.111 173.563 174.700 -0.043 0.000 0.987 327 T CA -0.840 61.307 62.100 0.079 0.000 0.993 327 T CB 1.017 70.002 68.868 0.195 0.000 0.939 327 T HN 0.489 nan 8.240 nan 0.000 0.449 328 D N 2.953 123.294 120.400 -0.097 0.000 2.274 328 D HA 0.283 4.926 4.640 0.005 0.000 0.239 328 D C 0.752 176.849 176.300 -0.339 0.000 1.104 328 D CA -0.587 53.308 54.000 -0.175 0.000 0.840 328 D CB 1.176 41.917 40.800 -0.099 0.000 1.100 328 D HN 0.225 nan 8.370 nan 0.000 0.477 329 I N 0.820 121.089 120.570 -0.503 0.000 2.927 329 I HA 0.104 4.277 4.170 0.005 0.000 0.268 329 I C 0.428 175.902 176.117 -1.071 0.000 1.153 329 I CA 0.520 61.271 61.300 -0.915 0.000 1.459 329 I CB -0.270 37.022 38.000 -1.179 0.000 1.149 329 I HN 0.147 nan 8.210 nan 0.000 0.443 330 F N 1.677 121.327 119.950 -0.500 0.000 2.577 330 F HA 0.393 4.923 4.527 0.006 0.000 0.344 330 F C 0.172 175.698 175.800 -0.457 0.000 1.145 330 F CA -0.824 56.712 58.000 -0.775 0.000 0.996 330 F CB 0.973 39.300 39.000 -1.123 0.000 1.248 330 F HN -0.117 nan 8.300 nan 0.000 0.447 331 E N 2.005 122.126 120.200 -0.132 0.000 2.146 331 E HA 0.387 4.741 4.350 0.005 0.000 0.282 331 E C -0.213 176.525 176.600 0.231 0.000 0.989 331 E CA -0.619 55.808 56.400 0.045 0.000 0.799 331 E CB 1.224 30.926 29.700 0.003 0.000 1.088 331 E HN 0.569 nan 8.360 nan 0.000 0.397 332 S N 1.868 117.691 115.700 0.205 0.000 2.624 332 S HA 0.462 4.935 4.470 0.005 0.000 0.263 332 S C 0.789 175.428 174.600 0.065 0.000 1.287 332 S CA -0.675 57.618 58.200 0.155 0.000 0.990 332 S CB 1.231 64.479 63.200 0.080 0.000 0.950 332 S HN 0.512 nan 8.310 nan 0.000 0.561 333 G N 0.039 108.849 108.800 0.018 0.000 2.588 333 G HA2 0.517 4.481 3.960 0.005 0.000 0.278 333 G HA3 0.517 4.481 3.960 0.005 0.000 0.278 333 G C -0.307 174.583 174.900 -0.016 0.000 1.307 333 G CA -1.134 43.965 45.100 -0.002 0.000 1.016 333 G HN 0.956 nan 8.290 nan 0.000 0.503 334 R N -1.333 119.155 120.500 -0.020 0.000 2.807 334 R HA 0.432 4.775 4.340 0.005 0.000 0.276 334 R C -0.470 175.812 176.300 -0.031 0.000 0.979 334 R CA -0.932 55.152 56.100 -0.027 0.000 0.928 334 R CB 0.998 31.287 30.300 -0.018 0.000 1.191 334 R HN 0.443 nan 8.270 nan 0.000 0.471 335 N N 0.078 118.755 118.700 -0.037 0.000 2.725 335 N HA -0.218 4.526 4.740 0.005 0.000 0.249 335 N C 0.671 176.159 175.510 -0.036 0.000 1.103 335 N CA 1.586 54.615 53.050 -0.035 0.000 0.707 335 N CB -1.121 37.351 38.487 -0.025 0.000 1.043 335 N HN 1.175 nan 8.380 nan 0.000 0.553 336 G N -1.751 107.022 108.800 -0.045 0.000 2.159 336 G HA2 -0.342 3.621 3.960 0.005 0.000 0.256 336 G HA3 -0.342 3.621 3.960 0.005 0.000 0.256 336 G C 0.049 174.928 174.900 -0.035 0.000 0.977 336 G CA 0.857 45.931 45.100 -0.043 0.000 0.652 336 G HN 0.411 nan 8.290 nan 0.000 0.531 337 K N 0.397 120.778 120.400 -0.032 0.000 2.123 337 K HA 0.573 4.897 4.320 0.005 0.000 0.248 337 K C -2.576 174.006 176.600 -0.030 0.000 0.969 337 K CA -2.176 54.095 56.287 -0.026 0.000 0.882 337 K CB 1.322 33.811 32.500 -0.019 0.000 1.080 337 K HN 0.007 nan 8.250 nan 0.000 0.441 338 P HA 0.024 nan 4.420 nan 0.000 0.272 338 P C -0.309 176.981 177.300 -0.016 0.000 1.223 338 P CA -0.331 62.749 63.100 -0.032 0.000 0.784 338 P CB 0.361 32.042 31.700 -0.030 0.000 0.923 339 N N 1.893 120.589 118.700 -0.006 0.000 2.328 339 N HA 0.016 4.759 4.740 0.005 0.000 0.277 339 N C 1.049 176.568 175.510 0.016 0.000 1.286 339 N CA -0.225 52.835 53.050 0.017 0.000 0.949 339 N CB -0.089 38.430 38.487 0.053 0.000 1.136 339 N HN 0.370 nan 8.380 nan 0.000 0.550 340 K N -1.774 118.641 120.400 0.024 0.000 2.281 340 K HA -0.126 4.197 4.320 0.005 0.000 0.203 340 K C -0.244 176.369 176.600 0.022 0.000 1.046 340 K CA 1.608 57.907 56.287 0.020 0.000 0.938 340 K CB -0.167 32.345 32.500 0.020 0.000 0.737 340 K HN 0.392 nan 8.250 nan 0.000 0.458 341 D N 0.236 120.656 120.400 0.033 0.000 2.349 341 D HA 0.092 4.735 4.640 0.005 0.000 0.214 341 D C 0.756 177.064 176.300 0.012 0.000 1.063 341 D CA 0.803 54.823 54.000 0.033 0.000 0.847 341 D CB 0.791 41.630 40.800 0.065 0.000 0.933 341 D HN 0.526 nan 8.370 nan 0.000 0.513 342 G N 1.205 110.005 108.800 -0.001 0.000 2.136 342 G HA2 -0.281 3.682 3.960 0.005 0.000 0.242 342 G HA3 -0.281 3.682 3.960 0.005 0.000 0.242 342 G C 0.192 175.063 174.900 -0.048 0.000 0.989 342 G CA -0.214 44.874 45.100 -0.020 0.000 0.682 342 G HN 0.352 nan 8.290 nan 0.000 0.522 343 I N -0.014 120.522 120.570 -0.055 0.000 2.378 343 I HA 0.343 4.517 4.170 0.005 0.000 0.291 343 I C 1.331 177.367 176.117 -0.135 0.000 0.992 343 I CA -0.912 60.308 61.300 -0.135 0.000 1.154 343 I CB 1.621 39.505 38.000 -0.193 0.000 1.315 343 I HN -0.062 nan 8.210 nan 0.000 0.448 344 K N 2.267 122.565 120.400 -0.169 0.000 2.137 344 K HA 0.077 4.400 4.320 0.005 0.000 0.202 344 K C 0.639 177.146 176.600 -0.155 0.000 1.052 344 K CA 0.726 56.934 56.287 -0.133 0.000 0.961 344 K CB 0.274 32.702 32.500 -0.120 0.000 0.741 344 K HN 0.565 nan 8.250 nan 0.000 0.452 345 S N -0.581 114.958 115.700 -0.267 0.000 2.540 345 S HA 0.482 4.955 4.470 0.005 0.000 0.275 345 S C -1.830 172.512 174.600 -0.430 0.000 1.123 345 S CA -0.798 57.255 58.200 -0.246 0.000 0.907 345 S CB 0.738 63.800 63.200 -0.231 0.000 1.081 345 S HN 0.083 nan 8.310 nan 0.000 0.476 346 Y N 1.993 122.244 120.300 -0.082 0.000 2.485 346 Y HA 0.739 5.292 4.550 0.005 0.000 0.345 346 Y C 0.729 176.571 175.900 -0.097 0.000 0.998 346 Y CA -0.735 57.294 58.100 -0.119 0.000 1.059 346 Y CB 1.916 40.322 38.460 -0.089 0.000 1.234 346 Y HN 0.579 nan 8.280 nan 0.000 0.461 347 R N 1.925 122.419 120.500 -0.009 0.000 2.734 347 R HA 0.546 4.889 4.340 0.005 0.000 0.271 347 R C -1.616 174.607 176.300 -0.130 0.000 1.021 347 R CA -1.033 55.025 56.100 -0.070 0.000 0.893 347 R CB 2.248 32.474 30.300 -0.124 0.000 1.244 347 R HN 0.666 nan 8.270 nan 0.000 0.464 348 I N -0.189 120.280 120.570 -0.167 0.000 6.681 348 I HA -0.127 4.046 4.170 0.005 0.000 0.126 348 I C -2.439 173.675 176.117 -0.006 0.000 1.829 348 I CA -0.379 60.880 61.300 -0.069 0.000 2.038 348 I CB -2.059 35.912 38.000 -0.048 0.000 3.527 348 I HN 0.491 nan 8.210 nan 0.000 0.169 349 P HA 0.502 nan 4.420 nan 0.000 0.275 349 P C -0.296 177.068 177.300 0.106 0.000 1.228 349 P CA -0.027 63.102 63.100 0.048 0.000 0.786 349 P CB 1.969 33.708 31.700 0.065 0.000 0.927 350 A N 2.916 125.807 122.820 0.119 0.000 2.422 350 A HA 0.645 4.969 4.320 0.005 0.000 0.302 350 A C -1.638 176.066 177.584 0.201 0.000 1.041 350 A CA -0.635 51.499 52.037 0.161 0.000 0.708 350 A CB 1.200 20.292 19.000 0.153 0.000 1.257 350 A HN 0.496 nan 8.150 nan 0.000 0.414 351 L N 2.396 123.756 121.223 0.229 0.000 2.381 351 L HA 0.849 5.192 4.340 0.005 0.000 0.274 351 L C -1.599 175.425 176.870 0.258 0.000 0.988 351 L CA -0.613 54.388 54.840 0.269 0.000 0.824 351 L CB 1.705 43.951 42.059 0.311 0.000 1.263 351 L HN 0.724 nan 8.230 nan 0.000 0.410 352 L N 4.386 125.763 121.223 0.258 0.000 2.439 352 L HA 0.593 4.936 4.340 0.005 0.000 0.270 352 L C -1.059 175.930 176.870 0.198 0.000 0.972 352 L CA -0.502 54.477 54.840 0.231 0.000 0.836 352 L CB 1.562 43.767 42.059 0.243 0.000 1.255 352 L HN 0.643 nan 8.230 nan 0.000 0.404 353 K N 2.991 123.494 120.400 0.172 0.000 2.262 353 K HA 0.557 4.880 4.320 0.005 0.000 0.282 353 K C -0.095 176.570 176.600 0.108 0.000 1.066 353 K CA -0.103 56.259 56.287 0.124 0.000 0.901 353 K CB 0.788 33.355 32.500 0.111 0.000 1.089 353 K HN 0.770 nan 8.250 nan 0.000 0.476 354 T N 0.084 114.687 114.554 0.081 0.000 2.862 354 T HA 0.111 4.464 4.350 0.005 0.000 0.276 354 T C 1.025 175.752 174.700 0.045 0.000 0.974 354 T CA -0.216 61.926 62.100 0.069 0.000 0.966 354 T CB 0.858 69.757 68.868 0.051 0.000 1.072 354 T HN 0.702 nan 8.240 nan 0.000 0.538 355 D N 0.085 120.508 120.400 0.039 0.000 2.263 355 D HA -0.149 4.494 4.640 0.005 0.000 0.208 355 D C 1.266 177.571 176.300 0.009 0.000 0.971 355 D CA 1.002 55.018 54.000 0.026 0.000 0.867 355 D CB -0.134 40.679 40.800 0.022 0.000 0.929 355 D HN 0.679 nan 8.370 nan 0.000 0.492 356 K N -0.454 119.946 120.400 0.001 0.000 2.444 356 K HA 0.205 4.528 4.320 0.005 0.000 0.193 356 K C 1.294 177.882 176.600 -0.020 0.000 1.024 356 K CA 0.497 56.776 56.287 -0.013 0.000 1.077 356 K CB 0.444 32.931 32.500 -0.022 0.000 0.833 356 K HN 0.328 nan 8.250 nan 0.000 0.517 357 G N 1.269 110.062 108.800 -0.012 0.000 2.195 357 G HA2 -0.246 3.717 3.960 0.005 0.000 0.246 357 G HA3 -0.246 3.717 3.960 0.005 0.000 0.246 357 G C 0.307 175.182 174.900 -0.041 0.000 0.984 357 G CA 0.209 45.295 45.100 -0.023 0.000 0.633 357 G HN 0.296 nan 8.290 nan 0.000 0.525 358 T N 1.512 116.044 114.554 -0.038 0.000 2.926 358 T HA 0.508 4.862 4.350 0.005 0.000 0.307 358 T C 0.599 175.278 174.700 -0.036 0.000 1.059 358 T CA 0.163 62.225 62.100 -0.063 0.000 1.122 358 T CB 1.435 70.281 68.868 -0.036 0.000 0.972 358 T HN 0.324 nan 8.240 nan 0.000 0.545 359 L N 3.257 124.418 121.223 -0.104 0.000 2.282 359 L HA 0.519 4.862 4.340 0.005 0.000 0.288 359 L C -0.174 176.765 176.870 0.115 0.000 1.033 359 L CA -0.630 54.210 54.840 -0.001 0.000 0.807 359 L CB 0.965 42.968 42.059 -0.094 0.000 1.209 359 L HN 0.509 nan 8.230 nan 0.000 0.423 360 I N 3.205 123.914 120.570 0.232 0.000 2.339 360 I HA 0.451 4.624 4.170 0.005 0.000 0.290 360 I C 0.105 176.434 176.117 0.353 0.000 0.994 360 I CA -0.357 61.129 61.300 0.311 0.000 1.191 360 I CB 1.819 39.999 38.000 0.300 0.000 1.343 360 I HN 0.605 nan 8.210 nan 0.000 0.458 361 A N 5.243 128.296 122.820 0.389 0.000 2.258 361 A HA 0.785 5.108 4.320 0.005 0.000 0.316 361 A C 0.101 177.893 177.584 0.346 0.000 1.279 361 A CA -0.417 51.800 52.037 0.300 0.000 0.876 361 A CB 0.826 19.848 19.000 0.037 0.000 1.170 361 A HN 0.807 nan 8.150 nan 0.000 0.520 362 G N 0.427 109.358 108.800 0.218 0.000 2.441 362 G HA2 0.829 4.793 3.960 0.005 0.000 0.334 362 G HA3 0.829 4.793 3.960 0.005 0.000 0.334 362 G C -0.401 174.402 174.900 -0.161 0.000 1.161 362 G CA -0.041 45.090 45.100 0.052 0.000 0.935 362 G HN 1.779 nan 8.290 nan 0.000 0.488 363 A N 0.819 123.411 122.820 -0.380 0.000 2.608 363 A HA 0.611 4.934 4.320 0.005 0.000 0.292 363 A C -1.621 175.768 177.584 -0.324 0.000 1.066 363 A CA -0.755 51.001 52.037 -0.469 0.000 0.676 363 A CB 1.302 19.664 19.000 -1.063 0.000 1.277 363 A HN 0.512 nan 8.150 nan 0.000 0.413 364 D N 1.422 121.689 120.400 -0.221 0.000 2.348 364 D HA 0.374 5.018 4.640 0.005 0.000 0.253 364 D C -0.146 176.041 176.300 -0.189 0.000 1.161 364 D CA 0.682 54.569 54.000 -0.189 0.000 0.876 364 D CB 1.149 41.853 40.800 -0.160 0.000 1.160 364 D HN 0.514 nan 8.370 nan 0.000 0.459 365 E N 2.681 122.751 120.200 -0.216 0.000 2.014 365 E HA 0.156 4.509 4.350 0.005 0.000 0.275 365 E C -0.535 175.826 176.600 -0.398 0.000 0.997 365 E CA -0.711 55.465 56.400 -0.373 0.000 0.804 365 E CB 0.323 29.928 29.700 -0.157 0.000 1.090 365 E HN 0.224 nan 8.360 nan 0.000 0.401 366 R N 4.297 124.499 120.500 -0.496 0.000 2.369 366 R HA 0.192 4.535 4.340 0.005 0.000 0.310 366 R C 1.096 177.150 176.300 -0.410 0.000 1.141 366 R CA -0.275 55.582 56.100 -0.405 0.000 1.116 366 R CB 0.758 30.832 30.300 -0.376 0.000 1.135 366 R HN 0.511 nan 8.270 nan 0.000 0.529 367 R N 2.403 122.702 120.500 -0.335 0.000 2.073 367 R HA -0.087 4.256 4.340 0.005 0.000 0.234 367 R C 1.184 177.342 176.300 -0.236 0.000 1.134 367 R CA 1.572 57.516 56.100 -0.260 0.000 0.952 367 R CB 0.123 30.318 30.300 -0.175 0.000 0.850 367 R HN 0.482 nan 8.270 nan 0.000 0.433 368 L N -1.019 120.027 121.223 -0.295 0.000 2.416 368 L HA 0.149 4.492 4.340 0.005 0.000 0.216 368 L C -0.013 176.786 176.870 -0.119 0.000 1.098 368 L CA 0.064 54.793 54.840 -0.186 0.000 0.840 368 L CB -0.019 41.982 42.059 -0.097 0.000 0.981 368 L HN 0.458 nan 8.230 nan 0.000 0.462 369 H N -6.536 112.441 119.070 -0.155 0.000 2.864 369 H HA 0.178 4.737 4.556 0.005 0.000 0.265 369 H C -0.197 174.984 175.328 -0.246 0.000 1.452 369 H CA -0.514 55.425 56.048 -0.180 0.000 1.153 369 H CB 0.049 29.712 29.762 -0.163 0.000 1.792 369 H HN -0.268 nan 8.280 nan 0.000 0.472 370 S N -0.386 115.282 115.700 -0.053 0.000 2.575 370 S HA 0.171 4.644 4.470 0.005 0.000 0.215 370 S C 0.336 174.808 174.600 -0.214 0.000 0.966 370 S CA 0.336 58.437 58.200 -0.166 0.000 0.911 370 S CB -0.044 63.047 63.200 -0.181 0.000 0.780 370 S HN 0.538 nan 8.310 nan 0.000 0.514 371 S N 2.212 117.803 115.700 -0.181 0.000 2.624 371 S HA 0.135 4.609 4.470 0.005 0.000 0.263 371 S C 0.160 174.322 174.600 -0.730 0.000 1.287 371 S CA -0.481 57.309 58.200 -0.683 0.000 0.990 371 S CB 0.287 62.615 63.200 -1.454 0.000 0.950 371 S HN 0.236 nan 8.310 nan 0.000 0.561 372 D N 1.571 121.540 120.400 -0.717 0.000 2.977 372 D HA 0.287 4.931 4.640 0.005 0.000 0.241 372 D C -0.288 176.062 176.300 0.083 0.000 1.206 372 D CA 0.163 54.040 54.000 -0.204 0.000 0.902 372 D CB -0.607 40.205 40.800 0.020 0.000 1.131 372 D HN 0.497 nan 8.370 nan 0.000 0.447 373 W N -1.686 119.661 121.300 0.078 0.000 2.799 373 W HA 0.578 5.242 4.660 0.006 0.000 0.416 373 W C 0.248 176.806 176.519 0.065 0.000 1.108 373 W CA -0.646 56.738 57.345 0.065 0.000 1.169 373 W CB 0.253 29.751 29.460 0.064 0.000 1.471 373 W HN 0.175 nan 8.180 nan 0.000 0.586 374 G N 0.533 109.558 108.800 0.375 0.000 2.451 374 G HA2 0.034 3.997 3.960 0.005 0.000 0.208 374 G HA3 0.034 3.997 3.960 0.005 0.000 0.208 374 G C -1.337 173.584 174.900 0.036 0.000 1.248 374 G CA -0.139 45.071 45.100 0.182 0.000 0.989 374 G HN 1.101 nan 8.290 nan 0.000 0.559 375 D N 1.081 121.447 120.400 -0.056 0.000 2.393 375 D HA 0.530 5.173 4.640 0.005 0.000 0.232 375 D C 0.311 176.540 176.300 -0.118 0.000 1.192 375 D CA -0.083 53.883 54.000 -0.056 0.000 0.882 375 D CB -0.365 40.401 40.800 -0.057 0.000 1.038 375 D HN 0.570 nan 8.370 nan 0.000 0.499 376 I N 2.755 123.274 120.570 -0.086 0.000 2.466 376 I HA 0.487 4.660 4.170 0.005 0.000 0.289 376 I C 0.723 176.778 176.117 -0.103 0.000 1.026 376 I CA -1.076 60.149 61.300 -0.125 0.000 1.078 376 I CB 2.332 40.262 38.000 -0.117 0.000 1.249 376 I HN 0.325 nan 8.210 nan 0.000 0.429 377 G N 6.485 115.209 108.800 -0.127 0.000 2.417 377 G HA2 0.629 4.592 3.960 0.005 0.000 0.334 377 G HA3 0.629 4.592 3.960 0.005 0.000 0.334 377 G C -0.481 174.308 174.900 -0.185 0.000 1.150 377 G CA -0.714 44.312 45.100 -0.124 0.000 0.923 377 G HN 0.325 nan 8.290 nan 0.000 0.485 378 M N 2.024 121.469 119.600 -0.259 0.000 2.105 378 M HA 0.327 4.810 4.480 0.005 0.000 0.350 378 M C 0.084 176.214 176.300 -0.283 0.000 1.308 378 M CA -0.573 54.514 55.300 -0.355 0.000 1.108 378 M CB 0.404 32.616 32.600 -0.646 0.000 1.622 378 M HN 0.398 nan 8.290 nan 0.000 0.468 379 V N 2.911 122.687 119.914 -0.231 0.000 3.001 379 V HA 0.938 5.061 4.120 0.005 0.000 0.314 379 V C -0.755 175.298 176.094 -0.069 0.000 1.099 379 V CA -1.036 61.189 62.300 -0.124 0.000 0.989 379 V CB 2.303 34.127 31.823 0.002 0.000 1.040 379 V HN 0.807 nan 8.190 nan 0.000 0.434 380 I N -0.052 120.567 120.570 0.081 0.000 3.074 380 I HA 0.879 5.052 4.170 0.005 0.000 0.310 380 I C -0.473 175.839 176.117 0.324 0.000 1.153 380 I CA -1.069 60.378 61.300 0.245 0.000 0.993 380 I CB 2.396 40.525 38.000 0.214 0.000 1.237 380 I HN 0.766 nan 8.210 nan 0.000 0.443 381 R N 2.005 122.701 120.500 0.327 0.000 2.807 381 R HA 0.755 5.099 4.340 0.005 0.000 0.276 381 R C -1.078 175.441 176.300 0.366 0.000 0.979 381 R CA -1.060 55.176 56.100 0.227 0.000 0.928 381 R CB 2.537 32.822 30.300 -0.025 0.000 1.191 381 R HN 0.617 nan 8.270 nan 0.000 0.471 382 R N 0.225 120.902 120.500 0.295 0.000 2.562 382 R HA 0.392 4.735 4.340 0.005 0.000 0.298 382 R C -0.860 175.376 176.300 -0.107 0.000 0.961 382 R CA -0.605 55.586 56.100 0.152 0.000 0.881 382 R CB 2.287 32.634 30.300 0.077 0.000 1.159 382 R HN 0.422 nan 8.270 nan 0.000 0.450 383 S N 1.007 116.377 115.700 -0.549 0.000 2.473 383 S HA 0.208 4.682 4.470 0.005 0.000 0.307 383 S C 0.011 174.309 174.600 -0.503 0.000 1.094 383 S CA -0.669 56.983 58.200 -0.912 0.000 1.070 383 S CB 1.200 63.204 63.200 -1.992 0.000 1.019 383 S HN 0.698 nan 8.310 nan 0.000 0.480 384 E N 1.988 121.969 120.200 -0.366 0.000 2.501 384 E HA 0.092 4.446 4.350 0.005 0.000 0.201 384 E C -0.614 175.859 176.600 -0.212 0.000 1.016 384 E CA 0.053 56.317 56.400 -0.228 0.000 0.920 384 E CB 0.312 29.922 29.700 -0.151 0.000 1.023 384 E HN 0.741 nan 8.360 nan 0.000 0.474 385 D N -0.470 119.761 120.400 -0.282 0.000 2.804 385 D HA 0.060 4.703 4.640 0.005 0.000 0.308 385 D C 0.004 176.176 176.300 -0.214 0.000 1.371 385 D CA -0.777 53.098 54.000 -0.207 0.000 0.823 385 D CB -0.248 40.448 40.800 -0.173 0.000 1.126 385 D HN -0.168 nan 8.370 nan 0.000 0.467 386 N N 0.670 119.225 118.700 -0.240 0.000 2.747 386 N HA -0.168 4.576 4.740 0.005 0.000 0.249 386 N C 1.103 176.501 175.510 -0.186 0.000 1.107 386 N CA 1.635 54.587 53.050 -0.163 0.000 0.707 386 N CB -1.243 37.209 38.487 -0.058 0.000 1.054 386 N HN 0.816 nan 8.380 nan 0.000 0.555 387 G N -1.129 107.353 108.800 -0.530 0.000 2.176 387 G HA2 -0.360 3.604 3.960 0.005 0.000 0.232 387 G HA3 -0.360 3.604 3.960 0.005 0.000 0.232 387 G C 0.758 175.512 174.900 -0.244 0.000 0.986 387 G CA 0.941 45.636 45.100 -0.676 0.000 0.643 387 G HN 0.640 nan 8.290 nan 0.000 0.522 388 K N 0.554 120.827 120.400 -0.211 0.000 2.025 388 K HA 0.088 4.411 4.320 0.005 0.000 0.207 388 K C 1.437 178.002 176.600 -0.059 0.000 1.049 388 K CA 1.901 58.157 56.287 -0.052 0.000 0.933 388 K CB -0.084 32.384 32.500 -0.054 0.000 0.714 388 K HN 0.693 nan 8.250 nan 0.000 0.438 389 T N -2.952 111.451 114.554 -0.252 0.000 2.901 389 T HA 0.514 4.867 4.350 0.005 0.000 0.293 389 T C -1.373 173.044 174.700 -0.471 0.000 1.084 389 T CA -0.992 61.012 62.100 -0.159 0.000 1.008 389 T CB 1.184 69.996 68.868 -0.093 0.000 1.170 389 T HN 0.197 nan 8.240 nan 0.000 0.509 390 W N -0.338 120.882 121.300 -0.132 0.000 3.022 390 W HA 0.678 5.341 4.660 0.005 0.000 0.335 390 W C 0.541 176.990 176.519 -0.118 0.000 1.133 390 W CA -0.687 56.566 57.345 -0.155 0.000 1.219 390 W CB 2.047 31.372 29.460 -0.224 0.000 1.409 390 W HN 1.180 nan 8.180 nan 0.000 0.507 391 G N 0.586 109.450 108.800 0.106 0.000 2.508 391 G HA2 0.252 4.215 3.960 0.005 0.000 0.278 391 G HA3 0.252 4.215 3.960 0.005 0.000 0.278 391 G C -0.554 174.384 174.900 0.063 0.000 1.389 391 G CA -0.531 44.603 45.100 0.057 0.000 1.050 391 G HN 0.351 nan 8.290 nan 0.000 0.522 392 D N -0.125 120.305 120.400 0.050 0.000 2.362 392 D HA 0.207 4.850 4.640 0.005 0.000 0.242 392 D C 0.765 177.106 176.300 0.068 0.000 1.132 392 D CA 0.192 54.220 54.000 0.046 0.000 0.907 392 D CB 0.677 41.504 40.800 0.045 0.000 1.195 392 D HN 0.158 nan 8.370 nan 0.000 0.429 393 R N 0.307 120.847 120.500 0.067 0.000 2.585 393 R HA 0.211 4.554 4.340 0.005 0.000 0.275 393 R C -0.567 175.804 176.300 0.118 0.000 1.018 393 R CA -0.004 56.167 56.100 0.119 0.000 1.072 393 R CB 0.411 30.799 30.300 0.147 0.000 0.953 393 R HN 0.130 nan 8.270 nan 0.000 0.419 394 V N 2.879 122.877 119.914 0.141 0.000 2.409 394 V HA 0.159 4.282 4.120 0.005 0.000 0.291 394 V C -0.004 176.128 176.094 0.062 0.000 1.020 394 V CA -0.659 61.719 62.300 0.131 0.000 0.848 394 V CB 2.043 34.001 31.823 0.224 0.000 0.990 394 V HN 0.758 nan 8.190 nan 0.000 0.430 395 T N 6.383 120.955 114.554 0.030 0.000 2.729 395 T HA 0.417 4.770 4.350 0.005 0.000 0.296 395 T C 1.378 176.031 174.700 -0.079 0.000 0.928 395 T CA -0.082 61.997 62.100 -0.035 0.000 1.045 395 T CB 0.788 69.647 68.868 -0.015 0.000 0.902 395 T HN 0.427 nan 8.240 nan 0.000 0.500 396 I N 2.095 122.525 120.570 -0.233 0.000 2.193 396 I HA -0.012 4.161 4.170 0.005 0.000 0.240 396 I C 0.868 176.987 176.117 0.003 0.000 1.084 396 I CA 0.923 62.046 61.300 -0.296 0.000 1.365 396 I CB 0.146 37.741 38.000 -0.675 0.000 1.064 396 I HN 0.502 nan 8.210 nan 0.000 0.410 397 T N 0.828 115.347 114.554 -0.059 0.000 3.105 397 T HA 0.300 4.653 4.350 0.005 0.000 0.321 397 T C -0.891 173.822 174.700 0.022 0.000 1.135 397 T CA -0.591 61.561 62.100 0.088 0.000 1.053 397 T CB 1.935 70.882 68.868 0.131 0.000 1.133 397 T HN 0.002 nan 8.240 nan 0.000 0.463 398 N N 3.117 121.872 118.700 0.092 0.000 2.594 398 N HA 0.288 5.031 4.740 0.005 0.000 0.280 398 N C -0.958 174.629 175.510 0.128 0.000 1.156 398 N CA -0.417 52.672 53.050 0.065 0.000 0.831 398 N CB 0.870 39.369 38.487 0.020 0.000 1.379 398 N HN 0.554 nan 8.380 nan 0.000 0.536 399 L N 2.970 124.289 121.223 0.161 0.000 2.453 399 L HA 0.275 4.618 4.340 0.005 0.000 0.272 399 L C 1.472 178.464 176.870 0.204 0.000 1.182 399 L CA -0.497 54.479 54.840 0.226 0.000 0.858 399 L CB 0.355 42.562 42.059 0.245 0.000 1.120 399 L HN 0.373 nan 8.230 nan 0.000 0.474 400 R N 1.065 121.708 120.500 0.238 0.000 2.643 400 R HA 0.144 4.488 4.340 0.005 0.000 0.270 400 R C -0.871 175.599 176.300 0.283 0.000 1.061 400 R CA -0.811 55.424 56.100 0.226 0.000 1.107 400 R CB 0.363 30.797 30.300 0.224 0.000 0.999 400 R HN 0.422 nan 8.270 nan 0.000 0.460 401 D N 1.230 121.727 120.400 0.162 0.000 2.357 401 D HA -0.027 4.616 4.640 0.005 0.000 0.242 401 D C -0.192 176.054 176.300 -0.091 0.000 1.153 401 D CA -0.116 53.922 54.000 0.063 0.000 0.918 401 D CB 0.433 41.237 40.800 0.007 0.000 1.181 401 D HN 0.500 nan 8.370 nan 0.000 0.435 402 N N 1.701 120.126 118.700 -0.459 0.000 2.399 402 N HA 0.075 4.818 4.740 0.005 0.000 0.259 402 N C -1.895 173.355 175.510 -0.434 0.000 1.160 402 N CA -1.650 50.770 53.050 -1.050 0.000 0.946 402 N CB 0.927 38.717 38.487 -1.161 0.000 1.156 402 N HN 0.060 nan 8.380 nan 0.000 0.489 403 P HA -0.027 nan 4.420 nan 0.000 0.237 403 P C 0.215 177.452 177.300 -0.104 0.000 1.178 403 P CA 0.866 63.898 63.100 -0.113 0.000 0.766 403 P CB 0.448 32.129 31.700 -0.033 0.000 0.876 404 K N -0.719 119.591 120.400 -0.149 0.000 2.358 404 K HA 0.271 4.594 4.320 0.005 0.000 0.200 404 K C 0.916 177.454 176.600 -0.103 0.000 1.030 404 K CA -0.205 56.024 56.287 -0.097 0.000 1.097 404 K CB 0.586 33.044 32.500 -0.070 0.000 0.862 404 K HN 0.023 nan 8.250 nan 0.000 0.534 405 A N 1.326 124.060 122.820 -0.143 0.000 2.540 405 A HA 0.047 4.371 4.320 0.005 0.000 0.239 405 A C 1.262 178.807 177.584 -0.065 0.000 1.061 405 A CA 0.220 52.193 52.037 -0.108 0.000 0.758 405 A CB 0.296 19.225 19.000 -0.118 0.000 0.991 405 A HN 0.181 nan 8.150 nan 0.000 0.502 406 S N 0.461 116.131 115.700 -0.050 0.000 2.383 406 S HA -0.079 4.394 4.470 0.005 0.000 0.227 406 S C 0.681 175.264 174.600 -0.028 0.000 1.026 406 S CA 1.560 59.739 58.200 -0.036 0.000 0.981 406 S CB -0.074 63.106 63.200 -0.033 0.000 0.818 406 S HN 0.867 nan 8.310 nan 0.000 0.472 407 D N 0.377 120.761 120.400 -0.026 0.000 2.464 407 D HA 0.343 4.986 4.640 0.005 0.000 0.243 407 D C -2.240 174.067 176.300 0.010 0.000 1.104 407 D CA -2.506 51.489 54.000 -0.009 0.000 0.883 407 D CB 1.416 42.207 40.800 -0.014 0.000 1.050 407 D HN -0.111 nan 8.370 nan 0.000 0.524 408 P HA -0.153 nan 4.420 nan 0.000 0.219 408 P C 1.359 178.714 177.300 0.092 0.000 1.146 408 P CA 1.002 64.119 63.100 0.029 0.000 0.808 408 P CB 0.185 31.897 31.700 0.019 0.000 0.779 409 S N -0.189 115.593 115.700 0.136 0.000 2.442 409 S HA -0.127 4.346 4.470 0.005 0.000 0.236 409 S C 1.481 176.329 174.600 0.412 0.000 1.007 409 S CA 1.132 59.510 58.200 0.297 0.000 0.965 409 S CB -1.277 62.051 63.200 0.213 0.000 0.773 409 S HN 0.368 nan 8.310 nan 0.000 0.504 410 I N -2.696 117.999 120.570 0.209 0.000 3.833 410 I HA 0.617 4.790 4.170 0.005 0.000 0.328 410 I C 1.040 177.200 176.117 0.072 0.000 1.554 410 I CA -0.447 60.940 61.300 0.145 0.000 1.116 410 I CB 0.210 38.174 38.000 -0.059 0.000 1.182 410 I HN 0.132 nan 8.210 nan 0.000 0.459 411 G N 0.420 109.259 108.800 0.065 0.000 3.371 411 G HA2 0.276 4.240 3.960 0.005 0.000 0.248 411 G HA3 0.276 4.240 3.960 0.005 0.000 0.248 411 G C 0.058 174.945 174.900 -0.020 0.000 1.161 411 G CA 0.066 45.162 45.100 -0.007 0.000 0.796 411 G HN 0.340 nan 8.290 nan 0.000 0.539 412 S N 0.175 115.908 115.700 0.055 0.000 2.536 412 S HA 0.680 5.153 4.470 0.005 0.000 0.287 412 S C -2.902 171.787 174.600 0.148 0.000 1.101 412 S CA -1.375 56.878 58.200 0.088 0.000 0.950 412 S CB 2.175 65.423 63.200 0.080 0.000 1.056 412 S HN -0.094 nan 8.310 nan 0.000 0.481 413 P HA 0.146 nan 4.420 nan 0.000 0.267 413 P C -1.271 176.091 177.300 0.103 0.000 1.200 413 P CA -0.222 62.986 63.100 0.180 0.000 0.772 413 P CB 0.423 32.268 31.700 0.241 0.000 0.855 414 V N 3.676 123.633 119.914 0.071 0.000 2.540 414 V HA 0.354 4.477 4.120 0.005 0.000 0.302 414 V C -0.035 176.059 176.094 -0.001 0.000 1.035 414 V CA -0.470 61.885 62.300 0.092 0.000 0.873 414 V CB 1.732 33.693 31.823 0.230 0.000 0.992 414 V HN 0.482 nan 8.190 nan 0.000 0.428 415 N N 3.497 122.185 118.700 -0.021 0.000 2.361 415 N HA 0.838 5.581 4.740 0.005 0.000 0.302 415 N C -1.097 174.421 175.510 0.013 0.000 1.074 415 N CA -0.564 52.468 53.050 -0.031 0.000 0.850 415 N CB 2.651 41.092 38.487 -0.077 0.000 1.228 415 N HN 0.744 nan 8.380 nan 0.000 0.491 416 I N 0.435 121.049 120.570 0.074 0.000 2.787 416 I HA 0.250 4.423 4.170 0.005 0.000 0.294 416 I C -1.761 174.433 176.117 0.127 0.000 1.365 416 I CA -0.370 60.980 61.300 0.082 0.000 1.029 416 I CB 1.584 39.673 38.000 0.149 0.000 1.313 416 I HN 0.517 nan 8.210 nan 0.000 0.431 417 D N 6.197 126.653 120.400 0.093 0.000 4.736 417 D HA -0.132 4.511 4.640 0.005 0.000 0.234 417 D C -0.777 175.624 176.300 0.168 0.000 1.210 417 D CA 1.271 55.356 54.000 0.142 0.000 1.126 417 D CB -0.255 40.674 40.800 0.215 0.000 0.669 417 D HN 0.718 nan 8.370 nan 0.000 0.319 418 M N -0.948 118.734 119.600 0.136 0.000 2.578 418 M HA 0.761 5.244 4.480 0.005 0.000 0.321 418 M C -0.967 175.433 176.300 0.167 0.000 1.182 418 M CA -0.866 54.539 55.300 0.176 0.000 0.965 418 M CB 2.268 34.942 32.600 0.122 0.000 1.694 418 M HN -0.010 nan 8.290 nan 0.000 0.461 419 V N 3.765 123.787 119.914 0.179 0.000 2.448 419 V HA 0.509 4.632 4.120 0.005 0.000 0.295 419 V C -0.336 175.891 176.094 0.222 0.000 1.025 419 V CA -0.651 61.756 62.300 0.179 0.000 0.859 419 V CB 1.672 33.585 31.823 0.149 0.000 0.988 419 V HN 0.816 nan 8.190 nan 0.000 0.431 420 L N 5.008 126.374 121.223 0.239 0.000 2.334 420 L HA 0.843 5.186 4.340 0.005 0.000 0.275 420 L C -0.457 176.599 176.870 0.310 0.000 1.036 420 L CA -0.656 54.362 54.840 0.297 0.000 0.807 420 L CB 1.913 44.143 42.059 0.285 0.000 1.231 420 L HN 0.470 nan 8.230 nan 0.000 0.438 421 V N 2.368 122.510 119.914 0.379 0.000 3.098 421 V HA 0.321 4.444 4.120 0.005 0.000 0.294 421 V C -1.603 174.747 176.094 0.428 0.000 1.351 421 V CA -0.388 62.133 62.300 0.368 0.000 0.999 421 V CB 2.469 34.505 31.823 0.355 0.000 1.104 421 V HN 0.878 nan 8.190 nan 0.000 0.438 422 Q N 3.217 123.217 119.800 0.334 0.000 2.337 422 Q HA 0.384 4.727 4.340 0.005 0.000 0.266 422 Q C -1.132 175.050 176.000 0.303 0.000 1.023 422 Q CA -0.662 55.317 55.803 0.294 0.000 0.829 422 Q CB 1.802 30.649 28.738 0.182 0.000 1.306 422 Q HN 0.858 nan 8.270 nan 0.000 0.449 423 D N 4.960 125.567 120.400 0.345 0.000 2.343 423 D HA 0.084 4.727 4.640 0.005 0.000 0.255 423 D C -1.690 174.712 176.300 0.171 0.000 1.187 423 D CA -1.634 52.545 54.000 0.299 0.000 0.875 423 D CB 1.545 42.577 40.800 0.388 0.000 1.136 423 D HN 0.430 nan 8.370 nan 0.000 0.469 424 P HA -0.021 nan 4.420 nan 0.000 0.231 424 P C 0.864 178.198 177.300 0.056 0.000 1.168 424 P CA 0.467 63.624 63.100 0.095 0.000 0.779 424 P CB 0.795 32.553 31.700 0.096 0.000 0.844 425 E N -0.073 120.157 120.200 0.050 0.000 2.060 425 E HA -0.047 4.306 4.350 0.005 0.000 0.189 425 E C 1.891 178.431 176.600 -0.099 0.000 0.974 425 E CA 1.925 58.304 56.400 -0.034 0.000 0.808 425 E CB -0.427 29.226 29.700 -0.078 0.000 0.768 425 E HN 0.330 nan 8.360 nan 0.000 0.453 426 T N -1.693 112.788 114.554 -0.121 0.000 3.044 426 T HA 0.070 4.424 4.350 0.005 0.000 0.250 426 T C 0.798 175.459 174.700 -0.065 0.000 1.081 426 T CA 0.085 62.109 62.100 -0.126 0.000 1.040 426 T CB 0.298 69.074 68.868 -0.152 0.000 0.962 426 T HN -0.094 nan 8.240 nan 0.000 0.506 427 K N -0.057 120.330 120.400 -0.021 0.000 3.472 427 K HA -0.179 4.144 4.320 0.005 0.000 0.315 427 K C 0.331 176.900 176.600 -0.053 0.000 1.320 427 K CA 0.800 57.076 56.287 -0.017 0.000 0.962 427 K CB -1.958 30.524 32.500 -0.031 0.000 1.251 427 K HN 0.682 nan 8.250 nan 0.000 0.443 428 R N 1.139 121.588 120.500 -0.085 0.000 2.537 428 R HA 0.337 4.680 4.340 0.005 0.000 0.280 428 R C 0.074 176.191 176.300 -0.306 0.000 1.058 428 R CA 0.026 55.977 56.100 -0.248 0.000 1.057 428 R CB 0.364 30.435 30.300 -0.382 0.000 0.973 428 R HN 0.138 nan 8.270 nan 0.000 0.438 429 I N 5.160 125.524 120.570 -0.345 0.000 2.377 429 I HA 0.292 4.465 4.170 0.005 0.000 0.293 429 I C -0.808 175.217 176.117 -0.152 0.000 0.987 429 I CA -0.616 60.602 61.300 -0.135 0.000 1.185 429 I CB 1.241 39.214 38.000 -0.045 0.000 1.341 429 I HN 0.484 nan 8.210 nan 0.000 0.455 430 F N 3.612 123.794 119.950 0.388 0.000 2.480 430 F HA 0.479 5.009 4.527 0.006 0.000 0.329 430 F C 0.439 176.511 175.800 0.453 0.000 1.091 430 F CA -0.689 57.584 58.000 0.455 0.000 0.972 430 F CB 1.974 41.205 39.000 0.385 0.000 1.150 430 F HN 0.256 nan 8.300 nan 0.000 0.467 431 S N 4.114 120.191 115.700 0.629 0.000 2.596 431 S HA 0.716 5.189 4.470 0.005 0.000 0.318 431 S C -0.969 173.858 174.600 0.378 0.000 1.097 431 S CA -0.431 58.024 58.200 0.424 0.000 1.080 431 S CB 0.161 63.488 63.200 0.211 0.000 0.991 431 S HN 0.527 nan 8.310 nan 0.000 0.471 432 I N 6.265 126.973 120.570 0.229 0.000 2.433 432 I HA 0.546 4.719 4.170 0.005 0.000 0.292 432 I C -0.998 175.140 176.117 0.034 0.000 1.001 432 I CA -0.899 60.374 61.300 -0.045 0.000 1.119 432 I CB 1.466 39.353 38.000 -0.189 0.000 1.289 432 I HN 0.771 nan 8.210 nan 0.000 0.438 433 Y N 2.690 122.987 120.300 -0.005 0.000 2.670 433 Y HA 0.571 5.124 4.550 0.006 0.000 0.334 433 Y C -1.197 174.646 175.900 -0.095 0.000 1.185 433 Y CA -1.582 56.504 58.100 -0.024 0.000 1.053 433 Y CB 0.442 38.895 38.460 -0.012 0.000 1.298 433 Y HN 0.309 nan 8.280 nan 0.000 0.459 434 D N 2.157 122.589 120.400 0.053 0.000 2.329 434 D HA 0.342 4.986 4.640 0.005 0.000 0.246 434 D C -0.597 175.523 176.300 -0.299 0.000 1.111 434 D CA 0.055 53.951 54.000 -0.173 0.000 0.941 434 D CB 1.269 42.031 40.800 -0.065 0.000 1.169 434 D HN 0.611 nan 8.370 nan 0.000 0.441 435 M N 1.585 120.795 119.600 -0.650 0.000 2.378 435 M HA 0.414 4.897 4.480 0.005 0.000 0.289 435 M C -2.135 173.713 176.300 -0.754 0.000 1.136 435 M CA -0.499 54.324 55.300 -0.795 0.000 0.917 435 M CB 1.286 32.912 32.600 -1.624 0.000 1.669 435 M HN 0.280 nan 8.290 nan 0.000 0.461 436 F N 4.891 124.740 119.950 -0.168 0.000 2.563 436 F HA 0.715 5.245 4.527 0.005 0.000 0.316 436 F C -2.037 173.723 175.800 -0.066 0.000 1.076 436 F CA -1.380 56.614 58.000 -0.010 0.000 0.921 436 F CB 1.604 40.626 39.000 0.038 0.000 1.209 436 F HN 0.378 nan 8.300 nan 0.000 0.462 437 P HA -0.010 nan 4.420 nan 0.000 0.274 437 P C -0.525 176.906 177.300 0.218 0.000 1.260 437 P CA -0.397 62.819 63.100 0.193 0.000 0.793 437 P CB 0.562 32.420 31.700 0.263 0.000 1.048 438 E N -0.247 120.096 120.200 0.238 0.000 2.708 438 E HA 0.204 4.557 4.350 0.005 0.000 0.260 438 E C 0.334 177.001 176.600 0.111 0.000 0.937 438 E CA 0.789 57.295 56.400 0.176 0.000 0.953 438 E CB -0.532 29.273 29.700 0.176 0.000 0.915 438 E HN 0.711 nan 8.360 nan 0.000 0.487 439 G N 3.737 112.576 108.800 0.065 0.000 2.339 439 G HA2 -0.102 3.861 3.960 0.005 0.000 0.275 439 G HA3 -0.102 3.861 3.960 0.005 0.000 0.275 439 G C -0.923 173.922 174.900 -0.092 0.000 1.323 439 G CA -0.427 44.662 45.100 -0.018 0.000 0.927 439 G HN 0.462 nan 8.290 nan 0.000 0.486 440 K N 1.077 121.327 120.400 -0.251 0.000 3.192 440 K HA 0.434 4.757 4.320 0.005 0.000 0.269 440 K C 1.472 177.881 176.600 -0.319 0.000 1.270 440 K CA 1.103 57.046 56.287 -0.573 0.000 1.249 440 K CB -0.918 31.118 32.500 -0.773 0.000 1.528 440 K HN 1.773 nan 8.250 nan 0.000 0.360 441 G N 1.855 110.564 108.800 -0.151 0.000 2.622 441 G HA2 -0.400 3.563 3.960 0.005 0.000 0.307 441 G HA3 -0.400 3.563 3.960 0.005 0.000 0.307 441 G C 0.751 174.988 174.900 -1.104 0.000 1.226 441 G CA 0.357 45.182 45.100 -0.458 0.000 0.997 441 G HN 0.495 nan 8.290 nan 0.000 0.551 442 I N 0.194 119.974 120.570 -1.318 0.000 2.454 442 I HA -0.005 4.168 4.170 0.005 0.000 0.254 442 I C 2.299 178.013 176.117 -0.671 0.000 1.156 442 I CA 1.806 62.427 61.300 -1.132 0.000 1.433 442 I CB -0.154 37.252 38.000 -0.989 0.000 1.082 442 I HN 0.351 nan 8.210 nan 0.000 0.432 443 F N 0.263 120.026 119.950 -0.311 0.000 2.811 443 F HA 0.164 4.694 4.527 0.005 0.000 0.301 443 F C 2.214 177.882 175.800 -0.220 0.000 1.151 443 F CA 0.578 58.441 58.000 -0.229 0.000 1.412 443 F CB -0.635 38.180 39.000 -0.309 0.000 1.113 443 F HN 0.026 nan 8.300 nan 0.000 0.579 444 G N -0.502 108.222 108.800 -0.127 0.000 3.042 444 G HA2 0.117 4.081 3.960 0.005 0.000 0.212 444 G HA3 0.117 4.081 3.960 0.005 0.000 0.212 444 G C 0.762 175.657 174.900 -0.008 0.000 1.166 444 G CA -0.290 44.767 45.100 -0.071 0.000 0.767 444 G HN 0.101 nan 8.290 nan 0.000 0.546 445 M N 2.251 121.845 119.600 -0.011 0.000 2.249 445 M HA 0.145 4.629 4.480 0.005 0.000 0.340 445 M C 0.957 177.264 176.300 0.012 0.000 1.166 445 M CA -0.154 55.169 55.300 0.039 0.000 1.115 445 M CB 0.829 33.451 32.600 0.036 0.000 1.606 445 M HN 0.199 nan 8.290 nan 0.000 0.448 446 S N 1.295 117.005 115.700 0.016 0.000 2.558 446 S HA 0.026 4.500 4.470 0.005 0.000 0.288 446 S C 1.102 175.688 174.600 -0.023 0.000 1.318 446 S CA -0.262 57.935 58.200 -0.005 0.000 1.056 446 S CB 0.635 63.830 63.200 -0.009 0.000 0.853 446 S HN 0.812 nan 8.310 nan 0.000 0.505 447 S N 1.502 117.190 115.700 -0.021 0.000 2.428 447 S HA -0.018 4.455 4.470 0.005 0.000 0.230 447 S C 0.593 175.178 174.600 -0.025 0.000 1.014 447 S CA 0.289 58.475 58.200 -0.022 0.000 0.957 447 S CB -0.362 62.832 63.200 -0.010 0.000 0.784 447 S HN 0.774 nan 8.310 nan 0.000 0.499 448 Q N 1.194 120.981 119.800 -0.023 0.000 2.301 448 Q HA 0.413 4.757 4.340 0.005 0.000 0.267 448 Q C -0.800 175.188 176.000 -0.020 0.000 1.035 448 Q CA -0.590 55.202 55.803 -0.018 0.000 0.856 448 Q CB 1.793 30.520 28.738 -0.018 0.000 1.337 448 Q HN 0.353 nan 8.270 nan 0.000 0.450 449 K N 1.549 121.944 120.400 -0.008 0.000 2.451 449 K HA 0.004 4.327 4.320 0.005 0.000 0.280 449 K C -0.667 175.931 176.600 -0.003 0.000 1.020 449 K CA 0.551 56.838 56.287 0.001 0.000 1.008 449 K CB 0.457 32.970 32.500 0.021 0.000 0.917 449 K HN 0.419 nan 8.250 nan 0.000 0.478 450 E N 3.889 124.094 120.200 0.009 0.000 2.155 450 E HA 0.087 4.440 4.350 0.005 0.000 0.264 450 E C -0.952 175.722 176.600 0.124 0.000 0.886 450 E CA -0.741 55.675 56.400 0.026 0.000 0.752 450 E CB 1.396 31.094 29.700 -0.004 0.000 1.133 450 E HN 0.509 nan 8.360 nan 0.000 0.414 451 E N 1.567 121.877 120.200 0.182 0.000 2.465 451 E HA -0.012 4.341 4.350 0.005 0.000 0.260 451 E C 0.268 176.977 176.600 0.181 0.000 0.980 451 E CA 0.114 56.621 56.400 0.177 0.000 0.927 451 E CB 1.342 31.153 29.700 0.186 0.000 0.934 451 E HN 0.660 nan 8.360 nan 0.000 0.459 452 A N 3.983 126.840 122.820 0.062 0.000 2.085 452 A HA 0.103 4.427 4.320 0.005 0.000 0.208 452 A C -0.091 177.198 177.584 -0.492 0.000 1.191 452 A CA 0.563 52.509 52.037 -0.151 0.000 0.799 452 A CB 0.338 19.221 19.000 -0.195 0.000 0.877 452 A HN 0.523 nan 8.150 nan 0.000 0.473 453 Y N -1.282 119.085 120.300 0.111 0.000 2.581 453 Y HA 0.643 5.196 4.550 0.005 0.000 0.345 453 Y C -0.149 175.790 175.900 0.065 0.000 1.036 453 Y CA -1.033 57.118 58.100 0.085 0.000 1.042 453 Y CB 1.712 40.209 38.460 0.062 0.000 1.289 453 Y HN 0.016 nan 8.280 nan 0.000 0.471 454 K N 1.675 122.211 120.400 0.227 0.000 2.468 454 K HA 0.406 4.729 4.320 0.005 0.000 0.252 454 K C -1.543 175.119 176.600 0.104 0.000 0.932 454 K CA -0.947 55.427 56.287 0.146 0.000 0.794 454 K CB 1.775 34.349 32.500 0.123 0.000 1.241 454 K HN 0.655 nan 8.250 nan 0.000 0.428 455 K N 5.262 125.692 120.400 0.051 0.000 2.234 455 K HA 0.353 4.676 4.320 0.005 0.000 0.277 455 K C -1.014 175.593 176.600 0.011 0.000 1.038 455 K CA -0.431 55.847 56.287 -0.016 0.000 0.888 455 K CB 0.565 33.048 32.500 -0.028 0.000 1.091 455 K HN 0.521 nan 8.250 nan 0.000 0.467 456 I N 4.492 125.064 120.570 0.002 0.000 2.411 456 I HA 0.113 4.286 4.170 0.005 0.000 0.284 456 I C -0.616 175.513 176.117 0.020 0.000 1.012 456 I CA -0.600 60.735 61.300 0.058 0.000 1.119 456 I CB 1.664 39.765 38.000 0.167 0.000 1.261 456 I HN 0.767 nan 8.210 nan 0.000 0.448 457 D N 5.344 125.749 120.400 0.008 0.000 2.723 457 D HA -0.184 4.460 4.640 0.005 0.000 0.236 457 D C 1.107 177.388 176.300 -0.032 0.000 1.138 457 D CA 1.562 55.561 54.000 -0.002 0.000 0.676 457 D CB -0.882 39.928 40.800 0.015 0.000 1.069 457 D HN 1.163 nan 8.370 nan 0.000 0.430 458 G N -0.578 108.192 108.800 -0.051 0.000 2.179 458 G HA2 -0.349 3.614 3.960 0.005 0.000 0.260 458 G HA3 -0.349 3.614 3.960 0.005 0.000 0.260 458 G C 0.222 175.044 174.900 -0.129 0.000 0.977 458 G CA 0.728 45.786 45.100 -0.071 0.000 0.641 458 G HN 0.472 nan 8.290 nan 0.000 0.533 459 K N 0.756 121.034 120.400 -0.205 0.000 2.292 459 K HA 0.560 4.884 4.320 0.005 0.000 0.257 459 K C -0.588 175.661 176.600 -0.584 0.000 0.940 459 K CA -0.494 55.552 56.287 -0.402 0.000 0.811 459 K CB 1.740 33.943 32.500 -0.496 0.000 1.120 459 K HN 0.063 nan 8.250 nan 0.000 0.428 460 T N 2.857 117.113 114.554 -0.497 0.000 2.767 460 T HA 0.350 4.703 4.350 0.005 0.000 0.288 460 T C -0.957 173.525 174.700 -0.364 0.000 0.963 460 T CA -0.284 61.611 62.100 -0.341 0.000 1.019 460 T CB 0.054 68.807 68.868 -0.191 0.000 0.923 460 T HN 0.244 nan 8.240 nan 0.000 0.468 461 Y N 1.292 121.642 120.300 0.083 0.000 2.485 461 Y HA 0.429 4.982 4.550 0.005 0.000 0.345 461 Y C 0.442 176.459 175.900 0.194 0.000 0.998 461 Y CA -1.384 56.770 58.100 0.091 0.000 1.059 461 Y CB 1.508 39.971 38.460 0.004 0.000 1.234 461 Y HN 0.524 nan 8.280 nan 0.000 0.461 462 Q N 2.394 122.404 119.800 0.351 0.000 2.332 462 Q HA 0.373 4.717 4.340 0.005 0.000 0.263 462 Q C -0.869 175.132 176.000 0.001 0.000 0.979 462 Q CA -0.112 55.763 55.803 0.120 0.000 0.885 462 Q CB 0.575 29.358 28.738 0.076 0.000 1.218 462 Q HN 0.667 nan 8.270 nan 0.000 0.405 463 I N 4.367 124.861 120.570 -0.126 0.000 2.519 463 I HA 0.182 4.355 4.170 0.005 0.000 0.287 463 I C -0.286 175.675 176.117 -0.260 0.000 1.047 463 I CA -0.359 60.824 61.300 -0.196 0.000 1.381 463 I CB 0.759 38.586 38.000 -0.288 0.000 1.417 463 I HN 0.533 nan 8.210 nan 0.000 0.540 464 L N 5.906 126.974 121.223 -0.258 0.000 2.362 464 L HA 0.452 4.795 4.340 0.005 0.000 0.271 464 L C -1.279 175.447 176.870 -0.240 0.000 1.002 464 L CA -0.802 53.923 54.840 -0.192 0.000 0.818 464 L CB 1.717 43.699 42.059 -0.129 0.000 1.298 464 L HN 0.380 nan 8.230 nan 0.000 0.420 465 Y N 1.968 122.365 120.300 0.162 0.000 2.341 465 Y HA 0.473 5.026 4.550 0.005 0.000 0.337 465 Y C 0.141 176.066 175.900 0.042 0.000 1.014 465 Y CA -0.570 57.615 58.100 0.141 0.000 1.111 465 Y CB 1.406 39.922 38.460 0.092 0.000 1.194 465 Y HN 0.403 nan 8.280 nan 0.000 0.462 466 R N 3.138 123.694 120.500 0.093 0.000 2.407 466 R HA 0.221 4.564 4.340 0.005 0.000 0.303 466 R C -0.448 175.769 176.300 -0.138 0.000 0.981 466 R CA -0.789 55.136 56.100 -0.293 0.000 0.905 466 R CB 0.930 30.875 30.300 -0.591 0.000 1.099 466 R HN 0.936 nan 8.270 nan 0.000 0.459 467 E N 2.462 122.533 120.200 -0.215 0.000 2.558 467 E HA 0.028 4.381 4.350 0.005 0.000 0.255 467 E C 0.485 177.039 176.600 -0.076 0.000 0.968 467 E CA 0.684 57.013 56.400 -0.118 0.000 0.939 467 E CB 0.231 29.848 29.700 -0.138 0.000 0.921 467 E HN 0.873 nan 8.360 nan 0.000 0.477 468 G N 2.683 111.466 108.800 -0.028 0.000 2.179 468 G HA2 -0.312 3.651 3.960 0.005 0.000 0.260 468 G HA3 -0.312 3.651 3.960 0.005 0.000 0.260 468 G C -0.038 174.877 174.900 0.024 0.000 0.977 468 G CA 0.391 45.486 45.100 -0.008 0.000 0.641 468 G HN 0.619 nan 8.290 nan 0.000 0.533 469 E N -0.740 119.492 120.200 0.053 0.000 2.244 469 E HA 0.533 4.886 4.350 0.005 0.000 0.266 469 E C 0.737 177.424 176.600 0.144 0.000 0.914 469 E CA -0.739 55.729 56.400 0.113 0.000 0.794 469 E CB 1.746 31.559 29.700 0.190 0.000 1.210 469 E HN 0.121 nan 8.360 nan 0.000 0.414 470 K N 1.139 121.623 120.400 0.139 0.000 2.242 470 K HA 0.105 4.428 4.320 0.005 0.000 0.200 470 K C 0.776 177.504 176.600 0.213 0.000 1.050 470 K CA 0.336 56.706 56.287 0.137 0.000 0.981 470 K CB 0.208 32.760 32.500 0.086 0.000 0.795 470 K HN 0.569 nan 8.250 nan 0.000 0.477 471 G N 0.264 109.188 108.800 0.206 0.000 2.634 471 G HA2 0.383 4.347 3.960 0.005 0.000 0.255 471 G HA3 0.383 4.347 3.960 0.005 0.000 0.255 471 G C -0.966 174.082 174.900 0.247 0.000 1.205 471 G CA -0.344 44.861 45.100 0.176 0.000 0.884 471 G HN 0.296 nan 8.290 nan 0.000 0.549 472 A N 0.333 123.227 122.820 0.124 0.000 2.280 472 A HA 0.615 4.938 4.320 0.005 0.000 0.320 472 A C -0.509 177.078 177.584 0.004 0.000 1.366 472 A CA -0.596 51.464 52.037 0.038 0.000 0.938 472 A CB -0.074 18.933 19.000 0.012 0.000 1.157 472 A HN 0.567 nan 8.150 nan 0.000 0.536 473 Y N 1.332 121.594 120.300 -0.063 0.000 2.330 473 Y HA 0.391 4.944 4.550 0.006 0.000 0.341 473 Y C 1.511 177.341 175.900 -0.117 0.000 1.278 473 Y CA 0.889 58.956 58.100 -0.054 0.000 1.453 473 Y CB 1.162 39.593 38.460 -0.048 0.000 1.342 473 Y HN 0.695 nan 8.280 nan 0.000 0.590 474 T N -0.693 113.885 114.554 0.039 0.000 2.906 474 T HA 0.653 5.006 4.350 0.005 0.000 0.295 474 T C -0.892 173.750 174.700 -0.096 0.000 1.061 474 T CA -0.920 61.149 62.100 -0.051 0.000 1.000 474 T CB 1.249 70.042 68.868 -0.126 0.000 1.103 474 T HN 0.426 nan 8.240 nan 0.000 0.486 475 I N 2.662 123.177 120.570 -0.091 0.000 2.297 475 I HA 0.421 4.594 4.170 0.005 0.000 0.291 475 I C 0.902 176.936 176.117 -0.139 0.000 1.033 475 I CA -0.775 60.475 61.300 -0.084 0.000 1.253 475 I CB 0.810 38.788 38.000 -0.037 0.000 1.396 475 I HN 0.517 nan 8.210 nan 0.000 0.476 476 R N 3.947 124.314 120.500 -0.222 0.000 3.149 476 R HA 0.415 4.758 4.340 0.005 0.000 0.213 476 R C -0.359 175.914 176.300 -0.045 0.000 1.639 476 R CA -1.056 54.836 56.100 -0.347 0.000 0.930 476 R CB 0.341 30.137 30.300 -0.840 0.000 2.313 476 R HN 0.390 nan 8.270 nan 0.000 0.533 477 E N 2.706 122.898 120.200 -0.015 0.000 2.529 477 E HA -0.113 4.240 4.350 0.005 0.000 0.259 477 E C -0.090 176.533 176.600 0.038 0.000 0.966 477 E CA 0.423 56.848 56.400 0.041 0.000 0.937 477 E CB -0.057 29.670 29.700 0.045 0.000 0.923 477 E HN 0.481 nan 8.360 nan 0.000 0.468 478 N N 1.794 120.509 118.700 0.026 0.000 2.753 478 N HA -0.245 4.498 4.740 0.005 0.000 0.251 478 N C 0.877 176.388 175.510 0.002 0.000 1.097 478 N CA 1.299 54.355 53.050 0.010 0.000 0.786 478 N CB -1.335 37.157 38.487 0.008 0.000 1.137 478 N HN 0.867 nan 8.380 nan 0.000 0.566 479 G N -1.733 107.071 108.800 0.006 0.000 2.159 479 G HA2 -0.332 3.631 3.960 0.005 0.000 0.256 479 G HA3 -0.332 3.631 3.960 0.005 0.000 0.256 479 G C 0.219 175.117 174.900 -0.003 0.000 0.977 479 G CA 0.660 45.755 45.100 -0.008 0.000 0.652 479 G HN 0.480 nan 8.290 nan 0.000 0.531 480 T N 1.163 115.736 114.554 0.030 0.000 2.867 480 T HA 0.379 4.732 4.350 0.005 0.000 0.297 480 T C 0.792 175.542 174.700 0.083 0.000 0.989 480 T CA 0.135 62.266 62.100 0.052 0.000 1.159 480 T CB 1.876 70.808 68.868 0.107 0.000 0.928 480 T HN 0.443 nan 8.240 nan 0.000 0.538 481 V N 5.198 125.112 119.914 0.001 0.000 2.455 481 V HA 0.238 4.361 4.120 0.005 0.000 0.273 481 V C -0.326 175.795 176.094 0.044 0.000 1.045 481 V CA -0.471 61.809 62.300 -0.033 0.000 0.976 481 V CB -0.209 31.454 31.823 -0.266 0.000 0.993 481 V HN 0.753 nan 8.190 nan 0.000 0.475 482 Y N 2.521 122.775 120.300 -0.076 0.000 2.361 482 Y HA 0.427 4.980 4.550 0.005 0.000 0.332 482 Y C 1.235 177.105 175.900 -0.051 0.000 1.101 482 Y CA -0.687 57.375 58.100 -0.063 0.000 1.137 482 Y CB 1.821 40.190 38.460 -0.153 0.000 1.207 482 Y HN 0.763 nan 8.280 nan 0.000 0.463 483 T N -0.193 114.352 114.554 -0.016 0.000 2.802 483 T HA 0.075 4.428 4.350 0.005 0.000 0.305 483 T C -1.988 172.495 174.700 -0.362 0.000 1.053 483 T CA -1.442 60.437 62.100 -0.368 0.000 1.058 483 T CB 0.902 69.653 68.868 -0.195 0.000 0.988 483 T HN 0.379 nan 8.240 nan 0.000 0.539 484 P HA -0.031 nan 4.420 nan 0.000 0.218 484 P C 0.903 178.134 177.300 -0.116 0.000 1.148 484 P CA 0.877 63.822 63.100 -0.259 0.000 0.822 484 P CB 0.002 31.563 31.700 -0.232 0.000 0.784 485 D N -1.884 118.453 120.400 -0.106 0.000 2.347 485 D HA 0.082 4.725 4.640 0.005 0.000 0.215 485 D C 1.468 177.768 176.300 0.001 0.000 0.976 485 D CA 1.226 55.204 54.000 -0.038 0.000 0.884 485 D CB -0.365 40.417 40.800 -0.030 0.000 0.915 485 D HN 0.156 nan 8.370 nan 0.000 0.526 486 G N 0.668 109.482 108.800 0.023 0.000 2.135 486 G HA2 -0.222 3.741 3.960 0.005 0.000 0.183 486 G HA3 -0.222 3.741 3.960 0.005 0.000 0.183 486 G C 0.056 175.085 174.900 0.215 0.000 1.004 486 G CA -0.462 44.713 45.100 0.126 0.000 0.677 486 G HN 0.245 nan 8.290 nan 0.000 0.512 487 K N 0.364 120.811 120.400 0.077 0.000 2.182 487 K HA 0.733 5.057 4.320 0.005 0.000 0.262 487 K C 0.642 177.023 176.600 -0.365 0.000 0.957 487 K CA -0.089 56.161 56.287 -0.061 0.000 0.842 487 K CB 1.940 34.409 32.500 -0.052 0.000 1.099 487 K HN 0.492 nan 8.250 nan 0.000 0.438 488 A N 1.863 124.260 122.820 -0.705 0.000 2.462 488 A HA 0.225 4.549 4.320 0.005 0.000 0.243 488 A C 0.436 177.793 177.584 -0.379 0.000 1.076 488 A CA -0.028 51.432 52.037 -0.961 0.000 0.773 488 A CB 0.022 18.537 19.000 -0.807 0.000 1.010 488 A HN 0.794 nan 8.150 nan 0.000 0.493 489 T N -1.481 112.921 114.554 -0.253 0.000 2.919 489 T HA 0.475 4.828 4.350 0.005 0.000 0.282 489 T C -0.010 174.626 174.700 -0.107 0.000 1.020 489 T CA -0.410 61.650 62.100 -0.067 0.000 0.994 489 T CB 1.171 70.146 68.868 0.178 0.000 1.180 489 T HN 0.384 nan 8.240 nan 0.000 0.566 490 D N -0.557 119.747 120.400 -0.161 0.000 2.340 490 D HA 0.153 4.796 4.640 0.005 0.000 0.220 490 D C -0.415 175.749 176.300 -0.226 0.000 1.039 490 D CA 0.322 54.197 54.000 -0.208 0.000 0.866 490 D CB -0.227 40.424 40.800 -0.249 0.000 0.913 490 D HN 0.463 nan 8.370 nan 0.000 0.523 491 Y N 0.784 121.077 120.300 -0.011 0.000 2.309 491 Y HA 0.319 4.872 4.550 0.005 0.000 0.327 491 Y C 1.038 176.898 175.900 -0.067 0.000 1.172 491 Y CA -0.258 57.831 58.100 -0.019 0.000 1.280 491 Y CB 0.920 39.345 38.460 -0.058 0.000 1.234 491 Y HN -0.322 nan 8.280 nan 0.000 0.512 492 R N 1.378 121.961 120.500 0.139 0.000 2.651 492 R HA 0.721 5.064 4.340 0.005 0.000 0.278 492 R C -2.279 174.058 176.300 0.062 0.000 1.010 492 R CA -0.693 55.440 56.100 0.055 0.000 0.896 492 R CB 1.595 31.911 30.300 0.027 0.000 1.211 492 R HN 0.553 nan 8.270 nan 0.000 0.456 493 V N 3.802 123.714 119.914 -0.004 0.000 2.472 493 V HA 0.278 4.401 4.120 0.005 0.000 0.290 493 V C 0.054 176.146 176.094 -0.004 0.000 1.037 493 V CA -0.836 61.450 62.300 -0.024 0.000 0.908 493 V CB 1.820 33.587 31.823 -0.092 0.000 0.985 493 V HN 0.544 nan 8.190 nan 0.000 0.454 494 V N 6.189 126.116 119.914 0.023 0.000 2.377 494 V HA 0.009 4.133 4.120 0.005 0.000 0.254 494 V C 1.083 177.172 176.094 -0.009 0.000 1.060 494 V CA 0.631 62.944 62.300 0.021 0.000 1.068 494 V CB 0.777 32.648 31.823 0.079 0.000 1.113 494 V HN 0.851 nan 8.190 nan 0.000 0.484 495 V N 0.238 120.139 119.914 -0.022 0.000 3.471 495 V HA 0.311 4.435 4.120 0.005 0.000 0.258 495 V C 0.427 176.491 176.094 -0.049 0.000 1.192 495 V CA 0.502 62.779 62.300 -0.039 0.000 1.116 495 V CB 0.177 31.982 31.823 -0.031 0.000 0.792 495 V HN 0.678 nan 8.190 nan 0.000 0.459 496 D N 2.932 123.317 120.400 -0.025 0.000 2.456 496 D HA 0.368 5.011 4.640 0.005 0.000 0.287 496 D C -2.668 173.651 176.300 0.032 0.000 1.186 496 D CA -1.143 52.846 54.000 -0.018 0.000 0.916 496 D CB 1.140 41.935 40.800 -0.010 0.000 1.029 496 D HN 0.381 nan 8.370 nan 0.000 0.498 497 P HA -0.003 nan 4.420 nan 0.000 0.269 497 P C 0.883 178.349 177.300 0.276 0.000 1.209 497 P CA -0.226 62.981 63.100 0.178 0.000 0.776 497 P CB 1.512 33.365 31.700 0.256 0.000 0.876 498 V N -1.824 118.207 119.914 0.194 0.000 3.485 498 V HA 0.322 4.445 4.120 0.005 0.000 0.280 498 V C 0.684 176.800 176.094 0.036 0.000 1.495 498 V CA 0.055 62.434 62.300 0.131 0.000 1.018 498 V CB -0.614 31.254 31.823 0.075 0.000 0.818 498 V HN 0.166 nan 8.190 nan 0.000 0.436 499 K N 1.964 122.385 120.400 0.035 0.000 2.219 499 K HA 0.430 4.753 4.320 0.005 0.000 0.258 499 K C -2.581 173.928 176.600 -0.152 0.000 1.008 499 K CA -1.741 54.533 56.287 -0.021 0.000 0.928 499 K CB 0.166 32.684 32.500 0.030 0.000 0.983 499 K HN 0.193 nan 8.250 nan 0.000 0.484 500 P HA -0.087 nan 4.420 nan 0.000 0.264 500 P C -0.598 176.600 177.300 -0.170 0.000 1.183 500 P CA 0.886 63.884 63.100 -0.170 0.000 0.763 500 P CB 0.665 32.320 31.700 -0.075 0.000 0.807 501 A N 3.629 126.302 122.820 -0.245 0.000 3.153 501 A HA -0.285 4.039 4.320 0.005 0.000 0.265 501 A C 0.517 178.115 177.584 0.023 0.000 1.212 501 A CA 1.082 53.058 52.037 -0.101 0.000 1.018 501 A CB -2.955 16.038 19.000 -0.012 0.000 1.130 501 A HN 0.537 nan 8.150 nan 0.000 0.873 502 Y N -1.810 118.534 120.300 0.074 0.000 3.589 502 Y HA -0.286 4.267 4.550 0.006 0.000 0.218 502 Y C 1.631 177.599 175.900 0.113 0.000 1.234 502 Y CA 1.653 59.804 58.100 0.085 0.000 1.576 502 Y CB -2.771 35.739 38.460 0.084 0.000 1.487 502 Y HN 1.287 nan 8.280 nan 0.000 0.616 503 S N -1.026 114.776 115.700 0.169 0.000 2.507 503 S HA -0.128 4.346 4.470 0.005 0.000 0.235 503 S C 1.395 176.101 174.600 0.177 0.000 0.988 503 S CA 0.956 59.257 58.200 0.169 0.000 0.944 503 S CB -0.049 63.219 63.200 0.113 0.000 0.762 503 S HN 0.625 nan 8.310 nan 0.000 0.526 504 D N 0.748 121.250 120.400 0.169 0.000 2.340 504 D HA 0.047 4.691 4.640 0.005 0.000 0.220 504 D C 0.501 176.890 176.300 0.148 0.000 1.039 504 D CA -0.053 54.036 54.000 0.149 0.000 0.866 504 D CB -0.361 40.524 40.800 0.143 0.000 0.913 504 D HN 0.417 nan 8.370 nan 0.000 0.523 505 K N 0.532 121.054 120.400 0.204 0.000 2.451 505 K HA 0.229 4.552 4.320 0.005 0.000 0.280 505 K C 1.036 177.730 176.600 0.157 0.000 1.020 505 K CA 1.053 57.457 56.287 0.196 0.000 1.008 505 K CB 0.114 32.765 32.500 0.252 0.000 0.917 505 K HN 0.188 nan 8.250 nan 0.000 0.478 506 G N 3.025 111.791 108.800 -0.056 0.000 2.176 506 G HA2 -0.218 3.746 3.960 0.005 0.000 0.253 506 G HA3 -0.218 3.746 3.960 0.005 0.000 0.253 506 G C -0.331 174.348 174.900 -0.368 0.000 0.979 506 G CA 0.118 44.931 45.100 -0.477 0.000 0.641 506 G HN 0.737 nan 8.290 nan 0.000 0.530 507 D N 0.019 120.327 120.400 -0.153 0.000 2.488 507 D HA 0.350 4.994 4.640 0.005 0.000 0.238 507 D C 0.480 176.740 176.300 -0.067 0.000 1.138 507 D CA 0.274 54.200 54.000 -0.122 0.000 0.873 507 D CB 1.195 42.025 40.800 0.050 0.000 1.183 507 D HN 0.368 nan 8.370 nan 0.000 0.458 508 L N 3.801 124.934 121.223 -0.149 0.000 2.298 508 L HA 0.335 4.678 4.340 0.005 0.000 0.284 508 L C -1.342 175.507 176.870 -0.036 0.000 1.013 508 L CA -0.569 54.247 54.840 -0.040 0.000 0.824 508 L CB 0.440 42.468 42.059 -0.052 0.000 1.221 508 L HN 0.284 nan 8.230 nan 0.000 0.418 509 Y N 3.680 124.009 120.300 0.049 0.000 2.420 509 Y HA 0.440 4.993 4.550 0.005 0.000 0.334 509 Y C -0.107 175.866 175.900 0.123 0.000 1.094 509 Y CA -0.575 57.565 58.100 0.066 0.000 1.126 509 Y CB 1.791 40.262 38.460 0.019 0.000 1.217 509 Y HN 0.411 nan 8.280 nan 0.000 0.462 510 K N 2.194 122.723 120.400 0.216 0.000 2.449 510 K HA 0.476 4.799 4.320 0.005 0.000 0.257 510 K C 0.512 177.125 176.600 0.022 0.000 0.989 510 K CA 0.370 56.664 56.287 0.011 0.000 0.916 510 K CB 0.445 32.890 32.500 -0.092 0.000 1.136 510 K HN 0.927 nan 8.250 nan 0.000 0.439 511 G N 3.921 112.718 108.800 -0.005 0.000 2.602 511 G HA2 -0.371 3.592 3.960 0.005 0.000 0.310 511 G HA3 -0.371 3.592 3.960 0.005 0.000 0.310 511 G C 0.408 175.350 174.900 0.070 0.000 1.183 511 G CA 0.360 45.462 45.100 0.004 0.000 0.979 511 G HN 0.695 nan 8.290 nan 0.000 0.545 512 N N 2.210 120.960 118.700 0.084 0.000 2.236 512 N HA 0.106 4.849 4.740 0.005 0.000 0.196 512 N C 0.769 176.445 175.510 0.276 0.000 1.114 512 N CA 0.995 54.120 53.050 0.126 0.000 0.859 512 N CB 0.461 38.980 38.487 0.054 0.000 0.982 512 N HN 0.887 nan 8.380 nan 0.000 0.493 513 Q N 0.769 120.712 119.800 0.237 0.000 2.303 513 Q HA 0.330 4.674 4.340 0.005 0.000 0.257 513 Q C -0.469 175.520 176.000 -0.019 0.000 0.941 513 Q CA -0.805 55.078 55.803 0.134 0.000 0.931 513 Q CB 1.846 30.617 28.738 0.055 0.000 1.215 513 Q HN -0.050 nan 8.270 nan 0.000 0.437 514 L N 4.547 125.596 121.223 -0.291 0.000 2.418 514 L HA 0.080 4.423 4.340 0.005 0.000 0.274 514 L C -0.213 176.468 176.870 -0.314 0.000 1.135 514 L CA 0.496 54.882 54.840 -0.757 0.000 0.870 514 L CB 0.296 41.985 42.059 -0.617 0.000 1.154 514 L HN 0.946 nan 8.230 nan 0.000 0.462 515 L N 4.626 125.692 121.223 -0.261 0.000 2.500 515 L HA 0.495 4.838 4.340 0.005 0.000 0.219 515 L C 1.077 177.906 176.870 -0.070 0.000 1.057 515 L CA 0.493 55.280 54.840 -0.089 0.000 0.854 515 L CB 0.026 42.091 42.059 0.011 0.000 1.078 515 L HN 0.870 nan 8.230 nan 0.000 0.480 516 G N -0.786 107.935 108.800 -0.131 0.000 2.441 516 G HA2 0.061 4.024 3.960 0.005 0.000 0.225 516 G HA3 0.061 4.024 3.960 0.005 0.000 0.225 516 G C -1.974 172.723 174.900 -0.339 0.000 1.200 516 G CA -0.427 44.608 45.100 -0.109 0.000 0.947 516 G HN -0.050 nan 8.290 nan 0.000 0.484 517 N N -0.018 118.323 118.700 -0.598 0.000 2.324 517 N HA 0.236 4.979 4.740 0.005 0.000 0.285 517 N C 1.168 176.312 175.510 -0.610 0.000 1.076 517 N CA -0.220 52.326 53.050 -0.839 0.000 0.864 517 N CB 2.202 39.745 38.487 -1.572 0.000 1.632 517 N HN 0.835 nan 8.380 nan 0.000 0.478 518 I N 0.319 120.582 120.570 -0.511 0.000 2.916 518 I HA -0.047 4.126 4.170 0.005 0.000 0.267 518 I C 0.160 176.168 176.117 -0.181 0.000 1.263 518 I CA 0.854 61.958 61.300 -0.327 0.000 1.471 518 I CB -0.254 37.534 38.000 -0.353 0.000 1.089 518 I HN 0.326 nan 8.210 nan 0.000 0.468 519 Y N 0.510 120.771 120.300 -0.066 0.000 2.466 519 Y HA 0.322 4.875 4.550 0.005 0.000 0.272 519 Y C 0.727 176.788 175.900 0.269 0.000 1.169 519 Y CA -1.358 56.791 58.100 0.081 0.000 1.285 519 Y CB -0.590 37.930 38.460 0.101 0.000 1.078 519 Y HN -0.007 nan 8.280 nan 0.000 0.523 520 F N 0.978 121.018 119.950 0.150 0.000 2.443 520 F HA 0.271 4.801 4.527 0.005 0.000 0.353 520 F C 1.474 177.325 175.800 0.085 0.000 1.101 520 F CA -0.787 57.275 58.000 0.103 0.000 1.226 520 F CB 0.855 39.889 39.000 0.057 0.000 1.140 520 F HN -0.066 nan 8.300 nan 0.000 0.557 521 T N -3.035 111.669 114.554 0.250 0.000 3.058 521 T HA 0.196 4.549 4.350 0.005 0.000 0.278 521 T C 0.307 175.057 174.700 0.084 0.000 0.974 521 T CA 0.322 62.512 62.100 0.151 0.000 0.893 521 T CB -0.202 68.746 68.868 0.133 0.000 1.138 521 T HN 0.611 nan 8.240 nan 0.000 0.529 522 T N -0.145 114.445 114.554 0.060 0.000 2.896 522 T HA 0.516 4.870 4.350 0.005 0.000 0.297 522 T C -0.702 174.000 174.700 0.003 0.000 1.108 522 T CA -0.671 61.438 62.100 0.015 0.000 1.004 522 T CB 1.296 70.155 68.868 -0.015 0.000 1.159 522 T HN -0.028 nan 8.240 nan 0.000 0.499 523 N N 0.868 119.565 118.700 -0.005 0.000 2.707 523 N HA -0.152 4.591 4.740 0.005 0.000 0.253 523 N C -0.564 174.954 175.510 0.013 0.000 0.998 523 N CA 0.770 53.815 53.050 -0.009 0.000 0.751 523 N CB -1.105 37.363 38.487 -0.031 0.000 0.920 523 N HN 0.729 nan 8.380 nan 0.000 0.539 524 K N -0.288 120.135 120.400 0.037 0.000 2.295 524 K HA 0.182 4.505 4.320 0.005 0.000 0.270 524 K C 1.559 178.187 176.600 0.047 0.000 1.011 524 K CA 0.480 56.815 56.287 0.080 0.000 0.953 524 K CB 0.543 33.084 32.500 0.068 0.000 0.956 524 K HN 0.360 nan 8.250 nan 0.000 0.477 525 T N -2.899 111.700 114.554 0.075 0.000 3.023 525 T HA 0.024 4.378 4.350 0.005 0.000 0.253 525 T C 0.675 175.379 174.700 0.008 0.000 1.038 525 T CA -0.343 61.780 62.100 0.038 0.000 0.962 525 T CB 0.130 69.029 68.868 0.053 0.000 1.018 525 T HN 0.466 nan 8.240 nan 0.000 0.521 526 S N 0.921 116.618 115.700 -0.006 0.000 2.638 526 S HA 0.648 5.121 4.470 0.005 0.000 0.302 526 S C -2.598 171.902 174.600 -0.168 0.000 1.096 526 S CA -1.434 56.731 58.200 -0.059 0.000 0.953 526 S CB 1.987 65.168 63.200 -0.033 0.000 1.107 526 S HN -0.095 nan 8.310 nan 0.000 0.503 527 P HA 0.304 nan 4.420 nan 0.000 0.245 527 P C -0.795 176.015 177.300 -0.817 0.000 1.206 527 P CA 0.449 63.123 63.100 -0.710 0.000 0.781 527 P CB -0.123 30.853 31.700 -1.206 0.000 0.994 528 F N 0.650 120.448 119.950 -0.253 0.000 2.520 528 F HA 0.517 5.047 4.527 0.005 0.000 0.322 528 F C 0.863 176.585 175.800 -0.130 0.000 1.103 528 F CA -1.022 56.834 58.000 -0.241 0.000 0.926 528 F CB 1.890 40.687 39.000 -0.338 0.000 1.154 528 F HN -0.316 nan 8.300 nan 0.000 0.453 529 R N 2.730 123.315 120.500 0.142 0.000 2.771 529 R HA 0.819 5.162 4.340 0.005 0.000 0.274 529 R C -1.002 175.397 176.300 0.165 0.000 0.987 529 R CA -1.039 55.141 56.100 0.133 0.000 0.908 529 R CB 1.852 32.246 30.300 0.156 0.000 1.213 529 R HN 0.731 nan 8.270 nan 0.000 0.468 530 I N -0.134 120.531 120.570 0.158 0.000 3.211 530 I HA 0.517 4.690 4.170 0.005 0.000 0.297 530 I C 0.421 176.726 176.117 0.312 0.000 1.095 530 I CA -0.807 60.599 61.300 0.176 0.000 1.239 530 I CB 0.664 38.755 38.000 0.151 0.000 1.455 530 I HN 0.807 nan 8.210 nan 0.000 0.630 531 A N 2.700 125.732 122.820 0.353 0.000 2.498 531 A HA 0.145 4.468 4.320 0.005 0.000 0.239 531 A C 0.254 178.035 177.584 0.329 0.000 1.068 531 A CA -0.259 52.008 52.037 0.384 0.000 0.766 531 A CB -0.201 18.994 19.000 0.326 0.000 1.003 531 A HN 0.750 nan 8.150 nan 0.000 0.497 532 K N 2.179 122.712 120.400 0.222 0.000 2.155 532 K HA 0.194 4.517 4.320 0.005 0.000 0.240 532 K C -0.760 175.933 176.600 0.155 0.000 1.193 532 K CA 0.199 56.606 56.287 0.199 0.000 1.104 532 K CB -0.017 32.557 32.500 0.124 0.000 1.558 532 K HN 0.826 nan 8.250 nan 0.000 0.313 533 D N -0.708 119.792 120.400 0.166 0.000 2.846 533 D HA 0.280 4.923 4.640 0.005 0.000 0.273 533 D C -1.121 175.109 176.300 -0.118 0.000 1.145 533 D CA -0.569 53.390 54.000 -0.069 0.000 1.091 533 D CB 1.486 42.104 40.800 -0.304 0.000 1.364 533 D HN 0.097 nan 8.370 nan 0.000 0.613 534 S N -0.564 114.879 115.700 -0.427 0.000 2.502 534 S HA 0.640 5.113 4.470 0.005 0.000 0.304 534 S C -1.698 172.430 174.600 -0.787 0.000 1.097 534 S CA -0.496 57.430 58.200 -0.457 0.000 1.045 534 S CB 0.140 63.277 63.200 -0.106 0.000 1.019 534 S HN 0.350 nan 8.310 nan 0.000 0.481 535 Y N 2.375 122.369 120.300 -0.509 0.000 2.570 535 Y HA 0.645 5.198 4.550 0.005 0.000 0.345 535 Y C -0.281 175.355 175.900 -0.440 0.000 1.014 535 Y CA -1.089 56.798 58.100 -0.355 0.000 1.063 535 Y CB 1.686 39.973 38.460 -0.288 0.000 1.272 535 Y HN 0.491 nan 8.280 nan 0.000 0.477 536 L N 1.812 122.982 121.223 -0.087 0.000 2.376 536 L HA 0.400 4.743 4.340 0.005 0.000 0.275 536 L C -1.515 175.378 176.870 0.038 0.000 0.987 536 L CA -0.528 54.209 54.840 -0.172 0.000 0.828 536 L CB 1.254 43.172 42.059 -0.234 0.000 1.249 536 L HN 0.567 nan 8.230 nan 0.000 0.409 537 W N 4.359 125.380 121.300 -0.464 0.000 2.719 537 W HA 0.654 5.317 4.660 0.005 0.000 0.352 537 W C -0.120 175.947 176.519 -0.753 0.000 1.085 537 W CA -0.978 56.039 57.345 -0.545 0.000 1.187 537 W CB 1.801 30.940 29.460 -0.536 0.000 1.417 537 W HN 0.145 nan 8.180 nan 0.000 0.557 538 M N 2.072 121.528 119.600 -0.240 0.000 2.386 538 M HA 0.524 5.007 4.480 0.005 0.000 0.293 538 M C -1.446 174.931 176.300 0.129 0.000 1.120 538 M CA -0.146 55.094 55.300 -0.100 0.000 0.909 538 M CB 2.050 34.637 32.600 -0.022 0.000 1.661 538 M HN 0.349 nan 8.290 nan 0.000 0.452 539 S N 3.945 119.846 115.700 0.335 0.000 2.536 539 S HA 0.847 5.321 4.470 0.005 0.000 0.298 539 S C -1.463 173.491 174.600 0.589 0.000 1.083 539 S CA -0.498 57.931 58.200 0.382 0.000 0.995 539 S CB 1.734 65.176 63.200 0.403 0.000 1.058 539 S HN 0.623 nan 8.310 nan 0.000 0.488 540 Y N -0.885 119.667 120.300 0.421 0.000 2.576 540 Y HA 0.859 5.412 4.550 0.005 0.000 0.346 540 Y C -0.459 175.370 175.900 -0.117 0.000 1.018 540 Y CA -1.129 57.058 58.100 0.145 0.000 1.050 540 Y CB 1.258 39.640 38.460 -0.130 0.000 1.280 540 Y HN 0.509 nan 8.280 nan 0.000 0.474 541 S N 0.672 116.169 115.700 -0.339 0.000 2.557 541 S HA 0.398 4.872 4.470 0.005 0.000 0.291 541 S C -0.956 173.464 174.600 -0.300 0.000 1.116 541 S CA -0.647 57.178 58.200 -0.625 0.000 0.992 541 S CB 0.984 63.309 63.200 -1.458 0.000 1.028 541 S HN 0.785 nan 8.310 nan 0.000 0.484 542 D N 2.400 122.694 120.400 -0.177 0.000 2.395 542 D HA 0.144 4.787 4.640 0.005 0.000 0.213 542 D C -0.240 175.982 176.300 -0.129 0.000 1.110 542 D CA 0.206 54.136 54.000 -0.117 0.000 0.835 542 D CB 0.512 41.291 40.800 -0.036 0.000 0.965 542 D HN 0.742 nan 8.370 nan 0.000 0.505 543 D N -0.189 120.101 120.400 -0.184 0.000 2.891 543 D HA 0.097 4.741 4.640 0.005 0.000 0.332 543 D C 0.024 176.237 176.300 -0.145 0.000 1.369 543 D CA -0.590 53.327 54.000 -0.139 0.000 0.827 543 D CB 0.154 40.887 40.800 -0.112 0.000 1.141 543 D HN -0.248 nan 8.370 nan 0.000 0.464 544 D N -0.131 120.179 120.400 -0.152 0.000 2.907 544 D HA -0.141 4.503 4.640 0.005 0.000 0.226 544 D C 1.279 177.521 176.300 -0.096 0.000 1.141 544 D CA 1.909 55.849 54.000 -0.100 0.000 0.779 544 D CB -1.242 39.524 40.800 -0.057 0.000 1.095 544 D HN 0.755 nan 8.370 nan 0.000 0.430 545 G N -0.937 107.715 108.800 -0.246 0.000 2.175 545 G HA2 -0.399 3.565 3.960 0.005 0.000 0.244 545 G HA3 -0.399 3.565 3.960 0.005 0.000 0.244 545 G C 1.138 176.014 174.900 -0.040 0.000 0.982 545 G CA 0.761 45.750 45.100 -0.185 0.000 0.641 545 G HN 0.542 nan 8.290 nan 0.000 0.527 546 K N 0.070 120.404 120.400 -0.111 0.000 2.062 546 K HA 0.118 4.441 4.320 0.005 0.000 0.205 546 K C 1.487 178.099 176.600 0.020 0.000 1.051 546 K CA 1.603 57.890 56.287 -0.001 0.000 0.941 546 K CB -0.070 32.416 32.500 -0.024 0.000 0.719 546 K HN 0.681 nan 8.250 nan 0.000 0.440 547 T N -2.455 112.004 114.554 -0.158 0.000 2.906 547 T HA 0.521 4.874 4.350 0.005 0.000 0.295 547 T C -1.510 172.988 174.700 -0.336 0.000 1.075 547 T CA -0.994 61.072 62.100 -0.056 0.000 1.005 547 T CB 1.336 70.198 68.868 -0.010 0.000 1.136 547 T HN 0.131 nan 8.240 nan 0.000 0.498 548 W N 1.069 122.398 121.300 0.049 0.000 2.915 548 W HA 0.606 5.269 4.660 0.005 0.000 0.337 548 W C 0.506 177.021 176.519 -0.006 0.000 1.102 548 W CA -0.717 56.638 57.345 0.018 0.000 1.224 548 W CB 1.912 31.428 29.460 0.093 0.000 1.416 548 W HN 1.023 nan 8.180 nan 0.000 0.503 549 S N 1.617 117.246 115.700 -0.117 0.000 2.580 549 S HA 0.581 5.054 4.470 0.005 0.000 0.266 549 S C 0.426 174.814 174.600 -0.352 0.000 1.354 549 S CA -0.376 57.609 58.200 -0.358 0.000 1.008 549 S CB 0.576 63.148 63.200 -1.048 0.000 0.898 549 S HN 0.764 nan 8.310 nan 0.000 0.555 550 A N 1.779 124.198 122.820 -0.670 0.000 2.448 550 A HA 0.514 4.838 4.320 0.005 0.000 0.239 550 A C -2.345 174.919 177.584 -0.533 0.000 1.080 550 A CA -1.332 50.021 52.037 -1.139 0.000 0.779 550 A CB -1.041 17.468 19.000 -0.817 0.000 1.026 550 A HN 0.721 nan 8.150 nan 0.000 0.499 551 P HA 0.150 nan 4.420 nan 0.000 0.271 551 P C -0.701 176.345 177.300 -0.423 0.000 1.216 551 P CA 0.096 63.003 63.100 -0.322 0.000 0.771 551 P CB 0.479 31.915 31.700 -0.440 0.000 0.864 552 Q N 2.220 121.855 119.800 -0.276 0.000 2.293 552 Q HA 0.210 4.553 4.340 0.005 0.000 0.261 552 Q C -0.816 174.991 176.000 -0.323 0.000 0.960 552 Q CA -0.708 54.952 55.803 -0.239 0.000 0.882 552 Q CB 0.885 29.611 28.738 -0.020 0.000 1.275 552 Q HN 0.275 nan 8.270 nan 0.000 0.445 553 D N 4.551 124.749 120.400 -0.336 0.000 2.374 553 D HA 0.074 4.717 4.640 0.005 0.000 0.240 553 D C 0.770 177.043 176.300 -0.046 0.000 1.229 553 D CA -0.197 53.703 54.000 -0.167 0.000 0.895 553 D CB 0.320 41.088 40.800 -0.054 0.000 1.046 553 D HN 0.672 nan 8.370 nan 0.000 0.498 554 I N 0.375 120.917 120.570 -0.047 0.000 3.793 554 I HA 0.032 4.205 4.170 0.005 0.000 0.315 554 I C 1.306 177.345 176.117 -0.130 0.000 1.275 554 I CA -0.265 60.970 61.300 -0.109 0.000 1.214 554 I CB -0.093 37.767 38.000 -0.234 0.000 1.018 554 I HN 0.035 nan 8.210 nan 0.000 0.439 555 T N 3.031 117.552 114.554 -0.054 0.000 2.620 555 T HA -0.121 4.232 4.350 0.005 0.000 0.267 555 T C -0.302 174.254 174.700 -0.240 0.000 1.044 555 T CA 2.276 64.328 62.100 -0.081 0.000 1.161 555 T CB -1.686 67.286 68.868 0.173 0.000 0.862 555 T HN 0.437 nan 8.240 nan 0.000 0.438 556 P HA 0.063 nan 4.420 nan 0.000 0.226 556 P C 1.312 178.432 177.300 -0.300 0.000 1.153 556 P CA 0.946 63.710 63.100 -0.560 0.000 0.777 556 P CB -0.264 30.927 31.700 -0.847 0.000 0.794 557 M N -0.590 118.872 119.600 -0.230 0.000 2.394 557 M HA -0.046 4.437 4.480 0.005 0.000 0.264 557 M C 1.747 177.952 176.300 -0.159 0.000 1.073 557 M CA 1.382 56.574 55.300 -0.181 0.000 1.111 557 M CB -0.147 32.362 32.600 -0.152 0.000 1.401 557 M HN -0.101 nan 8.290 nan 0.000 0.448 558 V N -4.247 115.570 119.914 -0.163 0.000 3.497 558 V HA 0.260 4.384 4.120 0.005 0.000 0.272 558 V C 0.455 176.450 176.094 -0.165 0.000 1.474 558 V CA -0.352 61.865 62.300 -0.139 0.000 1.025 558 V CB -0.146 31.595 31.823 -0.137 0.000 0.820 558 V HN 0.135 nan 8.190 nan 0.000 0.437 559 K N 2.178 122.459 120.400 -0.199 0.000 2.253 559 K HA 0.734 5.057 4.320 0.005 0.000 0.277 559 K C 0.259 176.709 176.600 -0.250 0.000 1.053 559 K CA 0.130 56.266 56.287 -0.252 0.000 0.892 559 K CB 1.318 33.673 32.500 -0.242 0.000 1.102 559 K HN 0.562 nan 8.250 nan 0.000 0.469 560 A N 3.078 125.678 122.820 -0.367 0.000 2.332 560 A HA 0.060 4.384 4.320 0.005 0.000 0.258 560 A C 0.587 177.961 177.584 -0.351 0.000 1.087 560 A CA -0.092 51.735 52.037 -0.351 0.000 0.802 560 A CB 0.256 18.964 19.000 -0.488 0.000 1.042 560 A HN 0.969 nan 8.150 nan 0.000 0.489 561 D N -0.231 120.089 120.400 -0.134 0.000 2.263 561 D HA -0.206 4.437 4.640 0.005 0.000 0.208 561 D C 1.400 177.709 176.300 0.015 0.000 0.971 561 D CA 1.652 55.635 54.000 -0.028 0.000 0.867 561 D CB -0.312 40.526 40.800 0.063 0.000 0.929 561 D HN 0.819 nan 8.370 nan 0.000 0.492 562 W N 0.090 121.412 121.300 0.037 0.000 2.863 562 W HA 0.293 4.955 4.660 0.004 0.000 0.258 562 W C 0.126 176.668 176.519 0.039 0.000 1.298 562 W CA -0.729 56.641 57.345 0.041 0.000 1.451 562 W CB -0.707 28.787 29.460 0.055 0.000 1.107 562 W HN -0.148 nan 8.180 nan 0.000 0.641 563 M N 2.340 121.551 119.600 -0.647 0.000 2.239 563 M HA 0.059 4.542 4.480 0.005 0.000 0.348 563 M C 1.359 177.549 176.300 -0.184 0.000 1.239 563 M CA 0.654 55.581 55.300 -0.621 0.000 1.114 563 M CB 1.636 33.711 32.600 -0.876 0.000 1.641 563 M HN -0.116 nan 8.290 nan 0.000 0.453 564 K N 3.193 123.583 120.400 -0.016 0.000 2.103 564 K HA 0.167 4.490 4.320 0.005 0.000 0.215 564 K C 0.046 176.669 176.600 0.038 0.000 1.027 564 K CA 0.137 56.430 56.287 0.010 0.000 0.953 564 K CB 0.154 32.667 32.500 0.021 0.000 0.904 564 K HN 0.505 nan 8.250 nan 0.000 0.454 565 F N 2.039 121.992 119.950 0.006 0.000 2.399 565 F HA 0.391 4.921 4.527 0.005 0.000 0.342 565 F C -0.955 174.757 175.800 -0.147 0.000 1.106 565 F CA -0.783 57.202 58.000 -0.027 0.000 1.196 565 F CB 0.914 39.948 39.000 0.056 0.000 1.163 565 F HN 0.097 nan 8.300 nan 0.000 0.547 566 L N 6.157 126.742 121.223 -1.063 0.000 2.441 566 L HA 0.844 5.187 4.340 0.005 0.000 0.270 566 L C -0.861 175.170 176.870 -1.399 0.000 0.973 566 L CA 0.028 54.215 54.840 -1.089 0.000 0.842 566 L CB 1.553 43.260 42.059 -0.587 0.000 1.239 566 L HN 0.772 nan 8.230 nan 0.000 0.406 567 G N 2.957 110.882 108.800 -1.459 0.000 2.695 567 G HA2 0.604 4.567 3.960 0.005 0.000 0.290 567 G HA3 0.604 4.567 3.960 0.005 0.000 0.290 567 G C -1.037 173.710 174.900 -0.255 0.000 1.410 567 G CA -0.189 44.439 45.100 -0.787 0.000 0.844 567 G HN 0.971 nan 8.290 nan 0.000 0.478 568 V N -1.253 118.659 119.914 -0.003 0.000 3.003 568 V HA 0.791 4.914 4.120 0.005 0.000 0.305 568 V C 0.815 177.105 176.094 0.325 0.000 1.078 568 V CA -0.012 62.362 62.300 0.123 0.000 1.083 568 V CB 1.328 33.208 31.823 0.095 0.000 1.039 568 V HN 1.224 nan 8.190 nan 0.000 0.481 569 G N 3.641 112.608 108.800 0.279 0.000 2.457 569 G HA2 0.569 4.533 3.960 0.005 0.000 0.316 569 G HA3 0.569 4.533 3.960 0.005 0.000 0.316 569 G C -2.216 172.789 174.900 0.174 0.000 1.030 569 G CA -1.201 44.035 45.100 0.226 0.000 1.073 569 G HN 0.772 nan 8.290 nan 0.000 0.430 570 P HA 0.453 nan 4.420 nan 0.000 0.272 570 P C 0.767 178.158 177.300 0.153 0.000 1.230 570 P CA 0.536 63.747 63.100 0.185 0.000 0.788 570 P CB 1.958 33.798 31.700 0.235 0.000 0.949 571 G N 0.794 109.690 108.800 0.160 0.000 2.240 571 G HA2 0.049 4.012 3.960 0.005 0.000 0.199 571 G HA3 0.049 4.012 3.960 0.005 0.000 0.199 571 G C -1.411 173.596 174.900 0.178 0.000 1.342 571 G CA -0.481 44.715 45.100 0.159 0.000 1.145 571 G HN 0.576 nan 8.290 nan 0.000 0.477 572 T N 1.038 115.704 114.554 0.186 0.000 2.809 572 T HA 0.669 5.022 4.350 0.005 0.000 0.284 572 T C 0.720 175.545 174.700 0.208 0.000 0.992 572 T CA 0.426 62.650 62.100 0.206 0.000 0.957 572 T CB 1.240 70.236 68.868 0.214 0.000 0.942 572 T HN 1.298 nan 8.240 nan 0.000 0.439 573 G N 2.110 111.040 108.800 0.217 0.000 2.588 573 G HA2 0.736 4.699 3.960 0.005 0.000 0.278 573 G HA3 0.736 4.699 3.960 0.005 0.000 0.278 573 G C -0.205 174.828 174.900 0.221 0.000 1.307 573 G CA -0.702 44.529 45.100 0.218 0.000 1.016 573 G HN 0.907 nan 8.290 nan 0.000 0.503 574 I N -3.882 116.816 120.570 0.213 0.000 3.174 574 I HA 0.762 4.936 4.170 0.005 0.000 0.313 574 I C -1.175 175.049 176.117 0.180 0.000 1.155 574 I CA -1.270 60.147 61.300 0.195 0.000 0.977 574 I CB 2.291 40.400 38.000 0.182 0.000 1.248 574 I HN 0.274 nan 8.210 nan 0.000 0.453 575 V N 3.817 123.825 119.914 0.156 0.000 2.495 575 V HA 0.394 4.517 4.120 0.005 0.000 0.298 575 V C 0.203 176.355 176.094 0.097 0.000 1.031 575 V CA -0.690 61.688 62.300 0.130 0.000 0.871 575 V CB 1.658 33.564 31.823 0.139 0.000 0.988 575 V HN 0.532 nan 8.190 nan 0.000 0.432 576 L N 5.484 126.752 121.223 0.075 0.000 2.490 576 L HA 0.258 4.601 4.340 0.005 0.000 0.274 576 L C 1.564 178.458 176.870 0.039 0.000 1.201 576 L CA 0.229 55.099 54.840 0.050 0.000 0.869 576 L CB 0.221 42.306 42.059 0.043 0.000 1.123 576 L HN 0.815 nan 8.230 nan 0.000 0.484 577 R N 1.293 121.804 120.500 0.017 0.000 2.397 577 R HA 0.160 4.504 4.340 0.005 0.000 0.241 577 R C -0.243 176.056 176.300 -0.001 0.000 0.914 577 R CA -0.182 55.926 56.100 0.013 0.000 1.071 577 R CB 0.093 30.397 30.300 0.005 0.000 1.116 577 R HN 0.799 nan 8.270 nan 0.000 0.524 578 N N -0.793 117.901 118.700 -0.009 0.000 2.708 578 N HA 0.535 5.278 4.740 0.005 0.000 0.257 578 N C -0.449 175.047 175.510 -0.024 0.000 1.373 578 N CA -0.049 52.990 53.050 -0.018 0.000 0.843 578 N CB 1.714 40.187 38.487 -0.023 0.000 1.503 578 N HN 0.132 nan 8.380 nan 0.000 0.504 579 G N -0.607 108.169 108.800 -0.041 0.000 2.757 579 G HA2 -0.145 3.818 3.960 0.005 0.000 0.638 579 G HA3 -0.145 3.818 3.960 0.005 0.000 0.638 579 G C -2.081 172.743 174.900 -0.127 0.000 1.344 579 G CA -0.343 44.715 45.100 -0.070 0.000 0.855 579 G HN 0.615 nan 8.290 nan 0.000 0.537 580 P HA 0.010 nan 4.420 nan 0.000 0.222 580 P C 0.892 177.902 177.300 -0.482 0.000 1.147 580 P CA 1.466 64.329 63.100 -0.395 0.000 0.790 580 P CB -0.033 31.323 31.700 -0.573 0.000 0.780 581 H N -1.792 117.232 119.070 -0.076 0.000 2.505 581 H HA 0.180 4.739 4.556 0.006 0.000 0.286 581 H C 0.602 175.890 175.328 -0.065 0.000 1.072 581 H CA -0.467 55.527 56.048 -0.089 0.000 1.141 581 H CB -0.049 29.635 29.762 -0.130 0.000 1.550 581 H HN 0.193 nan 8.280 nan 0.000 0.547 582 K N 0.873 121.278 120.400 0.008 0.000 2.530 582 K HA 0.009 4.332 4.320 0.005 0.000 0.280 582 K C 1.022 177.633 176.600 0.019 0.000 1.004 582 K CA 1.315 57.610 56.287 0.013 0.000 1.071 582 K CB 0.129 32.627 32.500 -0.004 0.000 0.876 582 K HN 0.540 nan 8.250 nan 0.000 0.487 583 G N 3.294 112.115 108.800 0.034 0.000 2.232 583 G HA2 -0.295 3.668 3.960 0.005 0.000 0.226 583 G HA3 -0.295 3.668 3.960 0.005 0.000 0.226 583 G C 0.119 175.019 174.900 -0.001 0.000 0.996 583 G CA 0.199 45.319 45.100 0.032 0.000 0.626 583 G HN 0.715 nan 8.290 nan 0.000 0.509 584 R N 0.981 121.486 120.500 0.008 0.000 2.489 584 R HA 0.477 4.820 4.340 0.005 0.000 0.287 584 R C 0.249 176.576 176.300 0.045 0.000 1.053 584 R CA -0.276 55.827 56.100 0.004 0.000 1.036 584 R CB 0.020 30.316 30.300 -0.006 0.000 0.966 584 R HN 0.305 nan 8.270 nan 0.000 0.432 585 I N 6.313 126.906 120.570 0.038 0.000 2.342 585 I HA 0.163 4.337 4.170 0.005 0.000 0.291 585 I C -0.132 176.119 176.117 0.223 0.000 1.010 585 I CA -0.348 61.020 61.300 0.114 0.000 1.308 585 I CB 1.025 39.053 38.000 0.045 0.000 1.400 585 I HN 0.419 nan 8.210 nan 0.000 0.488 586 L N 7.120 128.482 121.223 0.232 0.000 2.313 586 L HA 0.546 4.889 4.340 0.005 0.000 0.283 586 L C -0.619 176.408 176.870 0.261 0.000 1.013 586 L CA -0.722 54.275 54.840 0.261 0.000 0.816 586 L CB 1.795 43.980 42.059 0.210 0.000 1.236 586 L HN 0.422 nan 8.230 nan 0.000 0.419 587 I N 4.279 125.005 120.570 0.260 0.000 2.410 587 I HA 0.361 4.534 4.170 0.005 0.000 0.286 587 I C -2.353 173.867 176.117 0.172 0.000 1.009 587 I CA -2.469 58.939 61.300 0.181 0.000 1.111 587 I CB 1.663 39.704 38.000 0.068 0.000 1.262 587 I HN 0.193 nan 8.210 nan 0.000 0.443 588 P HA 0.174 nan 4.420 nan 0.000 0.268 588 P C -0.360 177.035 177.300 0.157 0.000 1.204 588 P CA 0.122 63.326 63.100 0.174 0.000 0.768 588 P CB 0.871 32.671 31.700 0.166 0.000 0.842 589 V N 1.594 121.608 119.914 0.166 0.000 3.167 589 V HA 0.877 5.001 4.120 0.005 0.000 0.310 589 V C -1.487 174.774 176.094 0.279 0.000 1.207 589 V CA -1.068 61.327 62.300 0.158 0.000 1.059 589 V CB 2.017 33.848 31.823 0.013 0.000 1.079 589 V HN 0.558 nan 8.190 nan 0.000 0.446 590 Y N -1.128 119.184 120.300 0.020 0.000 2.597 590 Y HA 0.939 5.493 4.550 0.006 0.000 0.340 590 Y C -0.467 175.457 175.900 0.039 0.000 1.097 590 Y CA -0.354 57.790 58.100 0.074 0.000 1.037 590 Y CB 1.194 39.742 38.460 0.147 0.000 1.305 590 Y HN 1.149 nan 8.280 nan 0.000 0.463 591 T N -1.042 113.601 114.554 0.148 0.000 2.916 591 T HA 0.830 5.183 4.350 0.005 0.000 0.292 591 T C -0.455 174.427 174.700 0.303 0.000 1.064 591 T CA -0.257 61.887 62.100 0.073 0.000 1.011 591 T CB 1.624 70.527 68.868 0.058 0.000 1.152 591 T HN 1.264 nan 8.240 nan 0.000 0.510 592 T N -0.629 114.127 114.554 0.337 0.000 2.926 592 T HA 0.736 5.089 4.350 0.005 0.000 0.289 592 T C -0.500 174.458 174.700 0.430 0.000 1.054 592 T CA -0.940 61.404 62.100 0.407 0.000 1.015 592 T CB 1.442 70.611 68.868 0.501 0.000 1.167 592 T HN 0.975 nan 8.240 nan 0.000 0.526 593 N N 0.036 118.992 118.700 0.426 0.000 2.592 593 N HA 0.395 5.138 4.740 0.005 0.000 0.292 593 N C 0.210 175.881 175.510 0.267 0.000 1.260 593 N CA -1.109 52.196 53.050 0.425 0.000 0.910 593 N CB 0.359 39.068 38.487 0.369 0.000 1.257 593 N HN 0.508 nan 8.380 nan 0.000 0.569 594 N N -0.822 118.005 118.700 0.211 0.000 2.463 594 N HA 0.017 4.761 4.740 0.005 0.000 0.181 594 N C 1.031 176.605 175.510 0.107 0.000 1.078 594 N CA 0.283 53.403 53.050 0.116 0.000 0.902 594 N CB 0.061 38.606 38.487 0.096 0.000 0.970 594 N HN 0.326 nan 8.380 nan 0.000 0.451 595 V N 0.687 120.672 119.914 0.120 0.000 2.283 595 V HA -0.104 4.019 4.120 0.005 0.000 0.243 595 V C 1.924 178.080 176.094 0.105 0.000 1.039 595 V CA 2.086 64.440 62.300 0.091 0.000 1.016 595 V CB -0.244 31.621 31.823 0.070 0.000 0.650 595 V HN 0.410 nan 8.190 nan 0.000 0.449 596 S N -3.271 112.512 115.700 0.139 0.000 2.787 596 S HA 0.186 4.659 4.470 0.005 0.000 0.255 596 S C 0.757 175.485 174.600 0.213 0.000 1.051 596 S CA 0.403 58.689 58.200 0.143 0.000 1.124 596 S CB 0.170 63.432 63.200 0.103 0.000 1.104 596 S HN 0.632 nan 8.310 nan 0.000 0.623 597 H N 2.412 121.551 119.070 0.115 0.000 1.452 597 H HA -0.280 4.280 4.556 0.006 0.000 0.090 597 H C 0.716 176.120 175.328 0.126 0.000 0.988 597 H CA 2.144 58.266 56.048 0.123 0.000 1.901 597 H CB -1.340 28.481 29.762 0.098 0.000 2.257 597 H HN 0.329 nan 8.280 nan 0.000 0.961 598 L N 0.612 121.677 121.223 -0.264 0.000 2.552 598 L HA 0.008 4.351 4.340 0.005 0.000 0.227 598 L C 1.976 178.841 176.870 -0.009 0.000 1.146 598 L CA 0.789 55.505 54.840 -0.206 0.000 0.858 598 L CB -0.331 41.526 42.059 -0.337 0.000 0.969 598 L HN 0.399 nan 8.230 nan 0.000 0.451 599 N N 0.082 118.804 118.700 0.036 0.000 2.333 599 N HA 0.002 4.745 4.740 0.005 0.000 0.178 599 N C 1.457 176.995 175.510 0.047 0.000 1.018 599 N CA 1.274 54.352 53.050 0.046 0.000 0.882 599 N CB 0.416 38.936 38.487 0.055 0.000 0.984 599 N HN 0.300 nan 8.380 nan 0.000 0.434 600 G N -0.767 108.075 108.800 0.070 0.000 4.750 600 G HA2 0.073 4.037 3.960 0.005 0.000 0.266 600 G HA3 0.073 4.037 3.960 0.005 0.000 0.266 600 G C 0.413 175.364 174.900 0.086 0.000 1.000 600 G CA 0.255 45.393 45.100 0.063 0.000 0.776 600 G HN 0.293 nan 8.290 nan 0.000 0.357 601 S N -0.832 114.943 115.700 0.124 0.000 2.787 601 S HA 0.221 4.694 4.470 0.005 0.000 0.255 601 S C 0.430 175.152 174.600 0.203 0.000 1.051 601 S CA -0.225 58.070 58.200 0.157 0.000 1.124 601 S CB 0.053 63.370 63.200 0.196 0.000 1.104 601 S HN 0.240 nan 8.310 nan 0.000 0.623 602 Q N 1.951 121.880 119.800 0.214 0.000 2.262 602 Q HA 0.318 4.661 4.340 0.005 0.000 0.298 602 Q C -0.854 175.294 176.000 0.246 0.000 1.083 602 Q CA 0.428 56.416 55.803 0.308 0.000 0.962 602 Q CB 0.384 29.314 28.738 0.320 0.000 1.104 602 Q HN 0.309 nan 8.270 nan 0.000 0.376 603 S N 1.735 117.611 115.700 0.294 0.000 2.677 603 S HA 0.267 4.741 4.470 0.005 0.000 0.283 603 S C -0.761 173.955 174.600 0.194 0.000 1.159 603 S CA -0.752 57.558 58.200 0.182 0.000 1.001 603 S CB 1.743 65.039 63.200 0.160 0.000 1.032 603 S HN 0.492 nan 8.310 nan 0.000 0.487 604 S N 3.403 119.150 115.700 0.079 0.000 2.576 604 S HA 0.609 5.082 4.470 0.005 0.000 0.276 604 S C 0.453 175.054 174.600 0.001 0.000 1.339 604 S CA -0.655 57.569 58.200 0.041 0.000 1.039 604 S CB 0.438 63.584 63.200 -0.091 0.000 0.902 604 S HN 0.844 nan 8.310 nan 0.000 0.516 605 R N -0.253 120.298 120.500 0.084 0.000 2.826 605 R HA 0.677 5.020 4.340 0.005 0.000 0.269 605 R C -1.803 174.648 176.300 0.253 0.000 1.031 605 R CA -0.932 55.276 56.100 0.180 0.000 0.900 605 R CB 0.347 30.790 30.300 0.239 0.000 1.318 605 R HN 0.504 nan 8.270 nan 0.000 0.447 606 I N -0.725 120.067 120.570 0.369 0.000 2.846 606 I HA 0.639 4.812 4.170 0.005 0.000 0.307 606 I C -0.119 176.176 176.117 0.297 0.000 1.053 606 I CA -1.302 60.189 61.300 0.319 0.000 1.050 606 I CB 1.693 39.911 38.000 0.363 0.000 1.239 606 I HN 0.725 nan 8.210 nan 0.000 0.439 607 I N 1.681 122.399 120.570 0.246 0.000 2.707 607 I HA 0.834 5.007 4.170 0.005 0.000 0.309 607 I C -1.239 175.121 176.117 0.404 0.000 1.001 607 I CA -0.809 60.638 61.300 0.244 0.000 1.129 607 I CB 1.977 40.032 38.000 0.093 0.000 1.308 607 I HN 0.847 nan 8.210 nan 0.000 0.466 608 Y N 1.652 122.137 120.300 0.308 0.000 2.615 608 Y HA 0.788 5.341 4.550 0.005 0.000 0.341 608 Y C -0.949 174.992 175.900 0.069 0.000 1.089 608 Y CA -1.246 56.991 58.100 0.228 0.000 1.049 608 Y CB 1.317 39.827 38.460 0.083 0.000 1.296 608 Y HN 0.688 nan 8.280 nan 0.000 0.470 609 S N 0.505 116.131 115.700 -0.125 0.000 2.557 609 S HA 0.405 4.878 4.470 0.005 0.000 0.291 609 S C -1.089 173.369 174.600 -0.236 0.000 1.116 609 S CA -0.617 57.257 58.200 -0.544 0.000 0.992 609 S CB 1.051 63.330 63.200 -1.535 0.000 1.028 609 S HN 0.759 nan 8.310 nan 0.000 0.484 610 D N 2.321 122.632 120.400 -0.147 0.000 2.398 610 D HA 0.151 4.794 4.640 0.005 0.000 0.210 610 D C -0.121 176.015 176.300 -0.274 0.000 1.094 610 D CA 0.258 54.177 54.000 -0.135 0.000 0.839 610 D CB 0.504 41.296 40.800 -0.014 0.000 0.963 610 D HN 0.740 nan 8.370 nan 0.000 0.506 611 D N -0.900 119.299 120.400 -0.334 0.000 2.804 611 D HA 0.009 4.653 4.640 0.005 0.000 0.308 611 D C -0.060 176.090 176.300 -0.250 0.000 1.371 611 D CA -0.650 53.166 54.000 -0.306 0.000 0.823 611 D CB -0.564 40.134 40.800 -0.170 0.000 1.126 611 D HN -0.041 nan 8.370 nan 0.000 0.467 612 H N 0.036 119.008 119.070 -0.163 0.000 2.839 612 H HA -0.127 4.432 4.556 0.006 0.000 0.298 612 H C 1.425 176.684 175.328 -0.115 0.000 1.224 612 H CA 1.091 57.088 56.048 -0.084 0.000 1.144 612 H CB -1.626 28.137 29.762 0.000 0.000 1.372 612 H HN 0.709 nan 8.280 nan 0.000 0.408 613 G N -0.437 108.103 108.800 -0.434 0.000 2.175 613 G HA2 -0.390 3.573 3.960 0.005 0.000 0.244 613 G HA3 -0.390 3.573 3.960 0.005 0.000 0.244 613 G C 1.103 175.793 174.900 -0.350 0.000 0.982 613 G CA 0.963 45.668 45.100 -0.658 0.000 0.641 613 G HN 0.572 nan 8.290 nan 0.000 0.527 614 K N 0.594 120.828 120.400 -0.276 0.000 2.025 614 K HA 0.071 4.394 4.320 0.005 0.000 0.207 614 K C 1.421 177.893 176.600 -0.214 0.000 1.049 614 K CA 1.866 58.066 56.287 -0.145 0.000 0.933 614 K CB -0.103 32.338 32.500 -0.100 0.000 0.714 614 K HN 0.690 nan 8.250 nan 0.000 0.438 615 T N -2.680 111.611 114.554 -0.438 0.000 2.916 615 T HA 0.508 4.861 4.350 0.005 0.000 0.292 615 T C -1.220 172.970 174.700 -0.850 0.000 1.055 615 T CA -0.994 60.840 62.100 -0.444 0.000 1.009 615 T CB 1.158 69.839 68.868 -0.313 0.000 1.118 615 T HN 0.205 nan 8.240 nan 0.000 0.497 616 W N 0.100 121.073 121.300 -0.544 0.000 2.950 616 W HA 0.656 5.319 4.660 0.005 0.000 0.340 616 W C -0.129 175.838 176.519 -0.920 0.000 1.139 616 W CA -0.660 56.342 57.345 -0.571 0.000 1.188 616 W CB 1.641 30.892 29.460 -0.349 0.000 1.426 616 W HN 0.722 nan 8.180 nan 0.000 0.531 617 H N 0.613 119.484 119.070 -0.332 0.000 2.930 617 H HA 0.632 5.191 4.556 0.005 0.000 0.371 617 H C -0.815 174.293 175.328 -0.366 0.000 1.169 617 H CA -1.061 54.715 56.048 -0.454 0.000 1.157 617 H CB 1.786 31.084 29.762 -0.773 0.000 1.789 617 H HN 0.535 nan 8.280 nan 0.000 0.547 618 A N 1.666 124.482 122.820 -0.006 0.000 2.328 618 A HA 0.550 4.873 4.320 0.005 0.000 0.284 618 A C 0.863 178.597 177.584 0.250 0.000 1.160 618 A CA 0.140 52.239 52.037 0.102 0.000 0.818 618 A CB 0.311 19.353 19.000 0.071 0.000 1.087 618 A HN 0.754 nan 8.150 nan 0.000 0.504 619 G N 1.104 110.121 108.800 0.361 0.000 2.621 619 G HA2 0.456 4.419 3.960 0.005 0.000 0.271 619 G HA3 0.456 4.419 3.960 0.005 0.000 0.271 619 G C -0.082 174.986 174.900 0.281 0.000 1.236 619 G CA -0.575 44.726 45.100 0.336 0.000 0.958 619 G HN 0.804 nan 8.290 nan 0.000 0.512 620 E N -0.656 119.698 120.200 0.256 0.000 2.374 620 E HA 0.415 4.768 4.350 0.005 0.000 0.260 620 E C 0.434 177.266 176.600 0.386 0.000 1.101 620 E CA -0.358 56.208 56.400 0.277 0.000 0.907 620 E CB 1.057 30.892 29.700 0.225 0.000 1.014 620 E HN 0.533 nan 8.360 nan 0.000 0.427 621 A N 1.550 124.517 122.820 0.245 0.000 2.407 621 A HA 0.091 4.414 4.320 0.005 0.000 0.248 621 A C 1.263 178.906 177.584 0.099 0.000 1.082 621 A CA -0.504 51.623 52.037 0.150 0.000 0.785 621 A CB 0.541 19.583 19.000 0.070 0.000 1.020 621 A HN 0.507 nan 8.150 nan 0.000 0.489 622 V N 2.065 121.845 119.914 -0.222 0.000 2.380 622 V HA -0.239 3.884 4.120 0.005 0.000 0.251 622 V C 1.791 177.836 176.094 -0.082 0.000 1.063 622 V CA 2.362 64.462 62.300 -0.333 0.000 1.055 622 V CB -0.801 30.685 31.823 -0.562 0.000 0.657 622 V HN 0.862 nan 8.190 nan 0.000 0.455 623 N N -0.371 118.285 118.700 -0.073 0.000 2.461 623 N HA -0.019 4.725 4.740 0.005 0.000 0.188 623 N C 0.144 175.604 175.510 -0.083 0.000 1.134 623 N CA 0.315 53.332 53.050 -0.055 0.000 0.878 623 N CB -0.240 38.222 38.487 -0.042 0.000 0.972 623 N HN 0.482 nan 8.380 nan 0.000 0.456 624 D N 1.082 121.421 120.400 -0.102 0.000 2.339 624 D HA 0.087 4.730 4.640 0.005 0.000 0.256 624 D C 0.326 176.628 176.300 0.004 0.000 1.214 624 D CA 0.116 54.000 54.000 -0.193 0.000 0.877 624 D CB -0.033 40.650 40.800 -0.195 0.000 1.111 624 D HN 0.163 nan 8.370 nan 0.000 0.478 625 N N 0.608 119.344 118.700 0.060 0.000 2.741 625 N HA -0.262 4.481 4.740 0.005 0.000 0.251 625 N C -0.032 175.508 175.510 0.052 0.000 1.112 625 N CA 0.355 53.455 53.050 0.082 0.000 0.750 625 N CB -0.761 37.783 38.487 0.095 0.000 1.119 625 N HN 0.395 nan 8.380 nan 0.000 0.561 626 R N 1.639 122.159 120.500 0.033 0.000 2.340 626 R HA 0.172 4.516 4.340 0.005 0.000 0.300 626 R C -0.168 176.144 176.300 0.020 0.000 1.069 626 R CA -0.202 55.913 56.100 0.025 0.000 0.984 626 R CB 0.644 30.950 30.300 0.009 0.000 1.003 626 R HN 0.242 nan 8.270 nan 0.000 0.459 627 Q N 3.480 123.291 119.800 0.019 0.000 2.294 627 Q HA 0.235 4.578 4.340 0.005 0.000 0.257 627 Q C -1.316 174.688 176.000 0.006 0.000 0.955 627 Q CA -0.458 55.353 55.803 0.013 0.000 0.936 627 Q CB 1.308 30.054 28.738 0.013 0.000 1.188 627 Q HN 0.419 nan 8.270 nan 0.000 0.420 628 V N 5.232 125.149 119.914 0.005 0.000 2.350 628 V HA 0.115 4.238 4.120 0.005 0.000 0.285 628 V C -0.562 175.532 176.094 -0.001 0.000 1.014 628 V CA -0.650 61.650 62.300 -0.000 0.000 0.831 628 V CB 1.554 33.376 31.823 -0.001 0.000 1.000 628 V HN 0.958 nan 8.190 nan 0.000 0.433 629 D N 4.800 125.199 120.400 -0.003 0.000 2.704 629 D HA -0.204 4.440 4.640 0.005 0.000 0.232 629 D C 1.332 177.631 176.300 -0.001 0.000 1.183 629 D CA 1.681 55.679 54.000 -0.003 0.000 0.647 629 D CB -0.874 39.923 40.800 -0.004 0.000 1.013 629 D HN 1.363 nan 8.370 nan 0.000 0.415 630 G N -0.314 108.486 108.800 0.001 0.000 2.176 630 G HA2 -0.329 3.634 3.960 0.005 0.000 0.253 630 G HA3 -0.329 3.634 3.960 0.005 0.000 0.253 630 G C 0.157 175.059 174.900 0.004 0.000 0.979 630 G CA 0.462 45.564 45.100 0.003 0.000 0.641 630 G HN 0.511 nan 8.290 nan 0.000 0.530 631 Q N -0.035 119.768 119.800 0.005 0.000 2.323 631 Q HA 0.447 4.790 4.340 0.005 0.000 0.271 631 Q C -0.290 175.717 176.000 0.010 0.000 1.048 631 Q CA -0.822 54.985 55.803 0.007 0.000 0.792 631 Q CB 1.933 30.673 28.738 0.005 0.000 1.280 631 Q HN 0.293 nan 8.270 nan 0.000 0.441 632 K N 2.420 122.829 120.400 0.014 0.000 2.355 632 K HA 0.338 4.662 4.320 0.005 0.000 0.270 632 K C 0.193 176.808 176.600 0.025 0.000 1.003 632 K CA 0.105 56.405 56.287 0.022 0.000 0.957 632 K CB 0.510 33.028 32.500 0.030 0.000 0.939 632 K HN 0.521 nan 8.250 nan 0.000 0.482 633 I N -2.149 118.439 120.570 0.030 0.000 3.067 633 I HA 0.480 4.653 4.170 0.005 0.000 0.312 633 I C -0.453 175.706 176.117 0.070 0.000 1.073 633 I CA -0.925 60.397 61.300 0.036 0.000 1.016 633 I CB 2.075 40.085 38.000 0.018 0.000 1.227 633 I HN 0.506 nan 8.210 nan 0.000 0.456 634 H N 1.242 120.280 119.070 -0.053 0.000 2.806 634 H HA 0.247 4.807 4.556 0.006 0.000 0.367 634 H C 0.307 175.565 175.328 -0.117 0.000 1.136 634 H CA 0.101 56.097 56.048 -0.086 0.000 1.178 634 H CB 2.586 32.267 29.762 -0.135 0.000 1.718 634 H HN 0.878 nan 8.280 nan 0.000 0.540 635 S N 2.032 117.495 115.700 -0.395 0.000 2.419 635 S HA -0.209 4.264 4.470 0.005 0.000 0.235 635 S C 1.793 176.249 174.600 -0.240 0.000 1.019 635 S CA 1.557 59.658 58.200 -0.165 0.000 0.982 635 S CB -0.334 62.856 63.200 -0.016 0.000 0.789 635 S HN 0.573 nan 8.310 nan 0.000 0.490 636 S N 1.103 116.515 115.700 -0.480 0.000 2.496 636 S HA 0.021 4.495 4.470 0.005 0.000 0.224 636 S C 1.523 175.940 174.600 -0.305 0.000 0.996 636 S CA 0.782 58.396 58.200 -0.976 0.000 0.927 636 S CB -0.590 61.657 63.200 -1.588 0.000 0.774 636 S HN 0.805 nan 8.310 nan 0.000 0.524 637 T N -0.655 113.827 114.554 -0.120 0.000 3.087 637 T HA 0.396 4.749 4.350 0.005 0.000 0.283 637 T C 0.512 175.211 174.700 -0.000 0.000 0.956 637 T CA -0.472 61.596 62.100 -0.054 0.000 0.894 637 T CB -0.398 68.426 68.868 -0.073 0.000 1.160 637 T HN 0.546 nan 8.240 nan 0.000 0.532 638 M N 1.362 120.971 119.600 0.014 0.000 2.240 638 M HA 0.538 5.021 4.480 0.005 0.000 0.333 638 M C -0.406 175.921 176.300 0.044 0.000 1.110 638 M CA -0.058 55.259 55.300 0.028 0.000 1.173 638 M CB 0.288 32.905 32.600 0.029 0.000 1.458 638 M HN -0.022 nan 8.290 nan 0.000 0.458 639 N N 2.522 121.244 118.700 0.036 0.000 2.710 639 N HA 0.312 5.055 4.740 0.005 0.000 0.244 639 N C -2.240 173.287 175.510 0.028 0.000 1.321 639 N CA -0.251 52.823 53.050 0.041 0.000 0.758 639 N CB 0.672 39.182 38.487 0.038 0.000 1.284 639 N HN 0.856 nan 8.380 nan 0.000 0.530 640 N N 1.990 120.706 118.700 0.027 0.000 2.629 640 N HA 0.170 4.913 4.740 0.005 0.000 0.277 640 N C 0.594 176.108 175.510 0.008 0.000 1.188 640 N CA -0.245 52.813 53.050 0.013 0.000 0.835 640 N CB 1.393 39.886 38.487 0.009 0.000 1.420 640 N HN 0.482 nan 8.380 nan 0.000 0.542 641 R N 2.472 122.970 120.500 -0.003 0.000 2.094 641 R HA -0.009 4.334 4.340 0.005 0.000 0.239 641 R C 1.141 177.418 176.300 -0.039 0.000 1.137 641 R CA 1.573 57.661 56.100 -0.021 0.000 0.943 641 R CB 0.193 30.472 30.300 -0.035 0.000 0.850 641 R HN 0.468 nan 8.270 nan 0.000 0.433 642 R N -0.662 119.814 120.500 -0.039 0.000 2.276 642 R HA 0.051 4.394 4.340 0.005 0.000 0.203 642 R C 1.679 177.960 176.300 -0.032 0.000 1.017 642 R CA 0.690 56.761 56.100 -0.048 0.000 1.010 642 R CB 0.191 30.464 30.300 -0.044 0.000 0.900 642 R HN 0.249 nan 8.270 nan 0.000 0.469 643 A N 0.564 123.374 122.820 -0.017 0.000 2.251 643 A HA 0.036 4.359 4.320 0.005 0.000 0.209 643 A C 0.475 178.059 177.584 -0.001 0.000 1.187 643 A CA -0.035 51.996 52.037 -0.010 0.000 0.823 643 A CB 0.107 19.105 19.000 -0.004 0.000 0.846 643 A HN 0.241 nan 8.150 nan 0.000 0.486 644 Q N 0.592 120.396 119.800 0.006 0.000 2.421 644 Q HA 0.321 4.665 4.340 0.005 0.000 0.255 644 Q C -0.934 175.081 176.000 0.026 0.000 1.013 644 Q CA 0.158 55.980 55.803 0.033 0.000 0.895 644 Q CB 0.399 29.168 28.738 0.051 0.000 1.271 644 Q HN 0.743 nan 8.270 nan 0.000 0.460 645 N N -1.013 117.708 118.700 0.035 0.000 2.324 645 N HA 0.368 5.111 4.740 0.005 0.000 0.285 645 N C -0.754 174.749 175.510 -0.011 0.000 1.076 645 N CA -0.689 52.364 53.050 0.004 0.000 0.864 645 N CB 1.792 40.252 38.487 -0.046 0.000 1.632 645 N HN 0.601 nan 8.380 nan 0.000 0.478 646 T N -1.403 113.082 114.554 -0.115 0.000 1.594 646 T HA 0.387 4.740 4.350 0.005 0.000 0.179 646 T C -0.225 174.088 174.700 -0.646 0.000 0.686 646 T CA -0.365 61.473 62.100 -0.438 0.000 1.183 646 T CB -0.608 68.009 68.868 -0.419 0.000 3.378 646 T HN 0.431 nan 8.240 nan 0.000 0.412 647 E N 1.801 121.535 120.200 -0.776 0.000 2.442 647 E HA 0.431 4.784 4.350 0.005 0.000 0.262 647 E C -0.192 176.306 176.600 -0.170 0.000 1.004 647 E CA -0.066 56.104 56.400 -0.383 0.000 0.928 647 E CB 0.502 30.023 29.700 -0.298 0.000 0.937 647 E HN 0.714 nan 8.360 nan 0.000 0.446 648 S N 1.280 116.958 115.700 -0.038 0.000 2.651 648 S HA 0.631 5.105 4.470 0.005 0.000 0.279 648 S C -0.691 173.968 174.600 0.098 0.000 1.148 648 S CA -0.972 57.245 58.200 0.028 0.000 0.837 648 S CB 2.228 65.441 63.200 0.022 0.000 1.138 648 S HN 0.386 nan 8.310 nan 0.000 0.478 649 T N 0.113 114.772 114.554 0.174 0.000 2.893 649 T HA 0.665 5.019 4.350 0.005 0.000 0.293 649 T C -1.601 173.297 174.700 0.331 0.000 1.027 649 T CA -0.522 61.711 62.100 0.221 0.000 0.988 649 T CB 1.464 70.441 68.868 0.181 0.000 1.043 649 T HN 1.060 nan 8.240 nan 0.000 0.461 650 V N 5.591 125.687 119.914 0.302 0.000 2.604 650 V HA 0.888 5.011 4.120 0.005 0.000 0.305 650 V C -1.213 175.077 176.094 0.327 0.000 1.043 650 V CA -0.270 62.224 62.300 0.323 0.000 0.888 650 V CB 1.737 33.725 31.823 0.277 0.000 0.995 650 V HN 0.832 nan 8.190 nan 0.000 0.429 651 V N 6.033 126.160 119.914 0.355 0.000 2.841 651 V HA 0.506 4.629 4.120 0.005 0.000 0.310 651 V C -0.569 175.671 176.094 0.243 0.000 1.090 651 V CA -0.627 61.871 62.300 0.329 0.000 0.930 651 V CB 1.859 33.955 31.823 0.455 0.000 1.014 651 V HN 0.933 nan 8.190 nan 0.000 0.425 652 Q N 3.025 122.920 119.800 0.158 0.000 2.282 652 Q HA 0.680 5.023 4.340 0.005 0.000 0.260 652 Q C -1.313 174.699 176.000 0.020 0.000 0.964 652 Q CA -0.595 55.254 55.803 0.077 0.000 0.880 652 Q CB 1.746 30.498 28.738 0.023 0.000 1.286 652 Q HN 0.689 nan 8.270 nan 0.000 0.445 653 L N 2.567 123.825 121.223 0.058 0.000 2.439 653 L HA 0.250 4.594 4.340 0.005 0.000 0.259 653 L C 1.096 177.961 176.870 -0.008 0.000 1.129 653 L CA -0.826 54.062 54.840 0.079 0.000 0.803 653 L CB 0.413 42.540 42.059 0.113 0.000 1.161 653 L HN 0.712 nan 8.230 nan 0.000 0.462 654 N N 1.282 120.009 118.700 0.045 0.000 2.381 654 N HA -0.150 4.593 4.740 0.005 0.000 0.182 654 N C 1.204 176.723 175.510 0.015 0.000 1.025 654 N CA 0.934 53.996 53.050 0.021 0.000 0.888 654 N CB -0.435 38.099 38.487 0.079 0.000 0.965 654 N HN 0.612 nan 8.380 nan 0.000 0.438 655 N N -0.175 118.540 118.700 0.026 0.000 2.521 655 N HA 0.028 4.771 4.740 0.005 0.000 0.188 655 N C 1.119 176.632 175.510 0.005 0.000 1.146 655 N CA 0.957 54.016 53.050 0.014 0.000 0.893 655 N CB -0.168 38.330 38.487 0.018 0.000 0.975 655 N HN 0.204 nan 8.380 nan 0.000 0.451 656 G N -0.836 107.965 108.800 0.002 0.000 2.213 656 G HA2 -0.252 3.711 3.960 0.005 0.000 0.236 656 G HA3 -0.252 3.711 3.960 0.005 0.000 0.236 656 G C -0.543 174.360 174.900 0.004 0.000 0.991 656 G CA 0.126 45.225 45.100 -0.003 0.000 0.629 656 G HN 0.469 nan 8.290 nan 0.000 0.517 657 D N 0.385 120.794 120.400 0.015 0.000 2.372 657 D HA 0.475 5.119 4.640 0.005 0.000 0.243 657 D C 0.521 176.844 176.300 0.039 0.000 1.121 657 D CA 0.074 54.085 54.000 0.018 0.000 0.898 657 D CB 1.734 42.554 40.800 0.033 0.000 1.202 657 D HN 0.185 nan 8.370 nan 0.000 0.428 658 V N 3.414 123.345 119.914 0.029 0.000 2.427 658 V HA 0.252 4.375 4.120 0.005 0.000 0.286 658 V C 0.299 176.497 176.094 0.174 0.000 1.034 658 V CA -0.616 61.736 62.300 0.087 0.000 0.893 658 V CB 1.406 33.246 31.823 0.029 0.000 0.982 658 V HN 0.283 nan 8.190 nan 0.000 0.452 659 K N 4.358 124.864 120.400 0.177 0.000 2.244 659 K HA 0.594 4.917 4.320 0.005 0.000 0.260 659 K C -1.233 175.385 176.600 0.030 0.000 0.951 659 K CA -0.775 55.543 56.287 0.052 0.000 0.826 659 K CB 2.534 34.987 32.500 -0.079 0.000 1.108 659 K HN 0.442 nan 8.250 nan 0.000 0.433 660 L N 4.098 125.262 121.223 -0.097 0.000 2.345 660 L HA 0.426 4.769 4.340 0.005 0.000 0.274 660 L C -1.383 175.352 176.870 -0.224 0.000 0.999 660 L CA -0.397 54.394 54.840 -0.083 0.000 0.849 660 L CB 0.340 42.252 42.059 -0.244 0.000 1.220 660 L HN 0.384 nan 8.230 nan 0.000 0.422 661 F N 5.732 125.727 119.950 0.076 0.000 2.421 661 F HA 0.508 5.038 4.527 0.006 0.000 0.358 661 F C 0.310 176.117 175.800 0.011 0.000 1.115 661 F CA -0.195 57.847 58.000 0.071 0.000 1.160 661 F CB 0.798 39.864 39.000 0.110 0.000 1.123 661 F HN 0.283 nan 8.300 nan 0.000 0.508 662 M N 3.911 123.575 119.600 0.107 0.000 2.243 662 M HA 0.376 4.859 4.480 0.005 0.000 0.324 662 M C -0.046 176.266 176.300 0.019 0.000 1.031 662 M CA -0.720 54.589 55.300 0.015 0.000 0.949 662 M CB 2.168 34.734 32.600 -0.057 0.000 1.615 662 M HN 0.503 nan 8.290 nan 0.000 0.430 663 R N 1.758 122.241 120.500 -0.027 0.000 2.538 663 R HA 0.450 4.793 4.340 0.005 0.000 0.282 663 R C -0.221 176.125 176.300 0.076 0.000 1.009 663 R CA 0.587 56.675 56.100 -0.020 0.000 1.063 663 R CB 0.306 30.510 30.300 -0.160 0.000 0.945 663 R HN 0.945 nan 8.270 nan 0.000 0.414 664 G N 2.352 111.259 108.800 0.179 0.000 2.731 664 G HA2 0.348 4.311 3.960 0.005 0.000 0.309 664 G HA3 0.348 4.311 3.960 0.005 0.000 0.309 664 G C -0.746 174.223 174.900 0.116 0.000 1.273 664 G CA -0.785 44.413 45.100 0.163 0.000 0.798 664 G HN 0.521 nan 8.290 nan 0.000 0.509 665 L N 1.091 122.288 121.223 -0.045 0.000 3.202 665 L HA 0.231 4.574 4.340 0.005 0.000 0.278 665 L C 1.952 178.775 176.870 -0.080 0.000 1.268 665 L CA 0.482 55.232 54.840 -0.150 0.000 1.034 665 L CB 0.901 42.797 42.059 -0.272 0.000 1.407 665 L HN 0.705 nan 8.230 nan 0.000 0.581 666 T N -4.894 109.638 114.554 -0.036 0.000 3.060 666 T HA 0.212 4.565 4.350 0.005 0.000 0.249 666 T C 1.580 176.266 174.700 -0.025 0.000 1.079 666 T CA 0.630 62.712 62.100 -0.031 0.000 1.013 666 T CB 0.714 69.568 68.868 -0.023 0.000 0.975 666 T HN 0.378 nan 8.240 nan 0.000 0.518 667 G N 2.092 110.884 108.800 -0.014 0.000 2.225 667 G HA2 -0.206 3.757 3.960 0.005 0.000 0.254 667 G HA3 -0.206 3.757 3.960 0.005 0.000 0.254 667 G C -0.248 174.638 174.900 -0.024 0.000 0.988 667 G CA 0.358 45.450 45.100 -0.013 0.000 0.625 667 G HN 0.963 nan 8.290 nan 0.000 0.527 668 D N -1.034 119.353 120.400 -0.022 0.000 2.636 668 D HA 0.640 5.283 4.640 0.005 0.000 0.275 668 D C -0.274 176.022 176.300 -0.007 0.000 1.130 668 D CA -1.221 52.757 54.000 -0.036 0.000 1.031 668 D CB 0.526 41.303 40.800 -0.038 0.000 1.451 668 D HN 0.505 nan 8.370 nan 0.000 0.505 669 L N 0.213 121.436 121.223 0.000 0.000 2.360 669 L HA 0.267 4.610 4.340 0.005 0.000 0.276 669 L C -0.462 176.505 176.870 0.160 0.000 1.121 669 L CA 0.592 55.478 54.840 0.077 0.000 0.845 669 L CB 0.107 42.198 42.059 0.054 0.000 1.143 669 L HN 0.291 nan 8.230 nan 0.000 0.452 670 Q N 4.443 124.323 119.800 0.133 0.000 2.293 670 Q HA 0.644 4.987 4.340 0.005 0.000 0.261 670 Q C -1.371 174.679 176.000 0.083 0.000 0.960 670 Q CA -0.827 55.026 55.803 0.084 0.000 0.882 670 Q CB 2.559 31.311 28.738 0.024 0.000 1.275 670 Q HN 0.515 nan 8.270 nan 0.000 0.445 671 V N 1.193 121.129 119.914 0.036 0.000 2.577 671 V HA 0.685 4.808 4.120 0.005 0.000 0.303 671 V C -0.608 175.426 176.094 -0.100 0.000 1.042 671 V CA -0.818 61.426 62.300 -0.094 0.000 0.872 671 V CB 1.567 33.355 31.823 -0.058 0.000 0.998 671 V HN 0.869 nan 8.190 nan 0.000 0.423 672 A N 3.208 125.931 122.820 -0.162 0.000 2.294 672 A HA 0.931 5.254 4.320 0.005 0.000 0.330 672 A C -0.006 177.653 177.584 0.127 0.000 1.133 672 A CA -0.499 51.493 52.037 -0.074 0.000 0.836 672 A CB 1.323 20.127 19.000 -0.326 0.000 1.190 672 A HN 0.729 nan 8.150 nan 0.000 0.492 673 T N 1.077 115.819 114.554 0.314 0.000 2.848 673 T HA 0.563 4.917 4.350 0.005 0.000 0.285 673 T C -0.449 174.460 174.700 0.349 0.000 0.995 673 T CA -0.323 61.964 62.100 0.312 0.000 0.970 673 T CB 1.371 70.323 68.868 0.141 0.000 0.976 673 T HN 0.748 nan 8.240 nan 0.000 0.441 674 S N 1.616 117.358 115.700 0.071 0.000 2.502 674 S HA 0.406 4.879 4.470 0.005 0.000 0.304 674 S C 0.510 174.992 174.600 -0.196 0.000 1.097 674 S CA -0.835 57.160 58.200 -0.342 0.000 1.045 674 S CB 0.653 63.202 63.200 -1.084 0.000 1.019 674 S HN 0.562 nan 8.310 nan 0.000 0.481 675 K N 2.381 122.681 120.400 -0.166 0.000 2.358 675 K HA 0.132 4.455 4.320 0.005 0.000 0.197 675 K C -0.319 176.222 176.600 -0.100 0.000 1.025 675 K CA 0.211 56.441 56.287 -0.095 0.000 1.104 675 K CB 0.200 32.668 32.500 -0.054 0.000 0.855 675 K HN 0.750 nan 8.250 nan 0.000 0.531 676 D N -0.477 119.811 120.400 -0.187 0.000 2.696 676 D HA 0.153 4.796 4.640 0.005 0.000 0.269 676 D C 0.751 176.843 176.300 -0.348 0.000 1.319 676 D CA -0.393 53.509 54.000 -0.164 0.000 0.826 676 D CB 0.243 40.935 40.800 -0.179 0.000 1.086 676 D HN 0.118 nan 8.370 nan 0.000 0.481 677 G N -0.311 108.329 108.800 -0.267 0.000 2.160 677 G HA2 0.011 3.974 3.960 0.005 0.000 0.244 677 G HA3 0.011 3.974 3.960 0.005 0.000 0.244 677 G C 1.116 175.746 174.900 -0.451 0.000 1.022 677 G CA 0.284 45.181 45.100 -0.338 0.000 0.741 677 G HN 1.455 nan 8.290 nan 0.000 0.508 678 G N -3.121 105.369 108.800 -0.517 0.000 2.176 678 G HA2 -0.139 3.824 3.960 0.005 0.000 0.232 678 G HA3 -0.139 3.824 3.960 0.005 0.000 0.232 678 G C 1.203 175.742 174.900 -0.601 0.000 0.986 678 G CA 0.970 45.720 45.100 -0.583 0.000 0.643 678 G HN 1.409 nan 8.290 nan 0.000 0.522 679 V N 0.982 120.544 119.914 -0.588 0.000 2.379 679 V HA 0.208 4.331 4.120 0.005 0.000 0.243 679 V C 1.805 177.688 176.094 -0.352 0.000 1.035 679 V CA 2.550 64.620 62.300 -0.382 0.000 1.035 679 V CB -0.086 31.519 31.823 -0.364 0.000 0.673 679 V HN 1.059 nan 8.190 nan 0.000 0.457 680 T N -3.283 110.969 114.554 -0.503 0.000 2.916 680 T HA 0.565 4.918 4.350 0.005 0.000 0.292 680 T C -1.457 172.834 174.700 -0.681 0.000 1.064 680 T CA -0.731 61.133 62.100 -0.394 0.000 1.011 680 T CB 2.071 70.848 68.868 -0.151 0.000 1.152 680 T HN 0.211 nan 8.240 nan 0.000 0.510 681 W N 0.302 121.602 121.300 -0.001 0.000 2.761 681 W HA 0.571 5.234 4.660 0.005 0.000 0.340 681 W C 0.183 176.700 176.519 -0.003 0.000 1.072 681 W CA -0.903 56.440 57.345 -0.003 0.000 1.215 681 W CB 1.229 30.689 29.460 0.001 0.000 1.420 681 W HN 0.578 nan 8.180 nan 0.000 0.519 682 E N 1.261 121.600 120.200 0.232 0.000 2.409 682 E HA 0.034 4.387 4.350 0.005 0.000 0.257 682 E C 0.952 177.625 176.600 0.122 0.000 1.150 682 E CA 0.046 56.523 56.400 0.127 0.000 0.942 682 E CB 0.699 30.457 29.700 0.098 0.000 0.979 682 E HN 0.466 nan 8.360 nan 0.000 0.447 683 K N 0.371 120.816 120.400 0.075 0.000 2.063 683 K HA -0.105 4.219 4.320 0.005 0.000 0.208 683 K C 0.085 176.712 176.600 0.045 0.000 1.048 683 K CA 1.170 57.491 56.287 0.057 0.000 0.928 683 K CB 0.125 32.647 32.500 0.037 0.000 0.713 683 K HN 0.395 nan 8.250 nan 0.000 0.442 684 D N 0.012 120.436 120.400 0.039 0.000 2.192 684 D HA 0.262 4.905 4.640 0.005 0.000 0.246 684 D C -0.298 176.009 176.300 0.011 0.000 1.042 684 D CA -0.371 53.639 54.000 0.016 0.000 0.847 684 D CB 1.676 42.478 40.800 0.005 0.000 1.186 684 D HN -0.049 nan 8.370 nan 0.000 0.461 685 I N 1.597 122.159 120.570 -0.012 0.000 2.395 685 I HA 0.090 4.264 4.170 0.005 0.000 0.289 685 I C 0.494 176.582 176.117 -0.048 0.000 1.023 685 I CA -0.566 60.716 61.300 -0.031 0.000 1.350 685 I CB 0.923 38.897 38.000 -0.043 0.000 1.409 685 I HN -0.025 nan 8.210 nan 0.000 0.507 686 K N 6.846 127.210 120.400 -0.060 0.000 2.201 686 K HA 0.424 4.747 4.320 0.005 0.000 0.278 686 K C -0.760 175.731 176.600 -0.181 0.000 1.027 686 K CA -0.279 55.922 56.287 -0.144 0.000 0.909 686 K CB 0.837 33.248 32.500 -0.148 0.000 1.062 686 K HN 0.437 nan 8.250 nan 0.000 0.465 687 R N 3.238 123.588 120.500 -0.250 0.000 2.589 687 R HA 0.350 4.693 4.340 0.005 0.000 0.293 687 R C -1.029 175.079 176.300 -0.321 0.000 0.963 687 R CA -0.765 55.233 56.100 -0.171 0.000 0.905 687 R CB 1.197 31.445 30.300 -0.086 0.000 1.144 687 R HN 0.531 nan 8.270 nan 0.000 0.459 688 Y N 2.679 123.015 120.300 0.060 0.000 2.447 688 Y HA 0.246 4.799 4.550 0.005 0.000 0.325 688 Y C -1.514 174.352 175.900 -0.057 0.000 0.976 688 Y CA -2.287 55.850 58.100 0.062 0.000 1.280 688 Y CB 1.572 40.125 38.460 0.156 0.000 1.104 688 Y HN 0.496 nan 8.280 nan 0.000 0.486 689 P HA -0.138 nan 4.420 nan 0.000 0.230 689 P C 0.489 177.751 177.300 -0.063 0.000 1.158 689 P CA 1.071 64.166 63.100 -0.009 0.000 0.769 689 P CB 0.519 32.219 31.700 -0.001 0.000 0.807 690 Q N -0.482 119.294 119.800 -0.040 0.000 2.291 690 Q HA 0.006 4.349 4.340 0.005 0.000 0.205 690 Q C 0.614 176.351 176.000 -0.438 0.000 0.970 690 Q CA 0.781 56.495 55.803 -0.149 0.000 0.876 690 Q CB -0.304 28.463 28.738 0.048 0.000 0.935 690 Q HN 0.138 nan 8.270 nan 0.000 0.455 691 V N 1.811 121.428 119.914 -0.493 0.000 2.376 691 V HA 0.214 4.337 4.120 0.005 0.000 0.287 691 V C -0.280 175.583 176.094 -0.385 0.000 1.015 691 V CA -1.084 60.803 62.300 -0.687 0.000 0.834 691 V CB 1.514 32.682 31.823 -1.091 0.000 1.001 691 V HN 0.027 nan 8.190 nan 0.000 0.428 692 K N 2.842 123.070 120.400 -0.287 0.000 2.355 692 K HA 0.277 4.600 4.320 0.005 0.000 0.270 692 K C -0.368 176.163 176.600 -0.115 0.000 1.003 692 K CA -0.128 56.068 56.287 -0.151 0.000 0.957 692 K CB 0.951 33.391 32.500 -0.100 0.000 0.939 692 K HN 0.776 nan 8.250 nan 0.000 0.482 693 D N 1.085 121.453 120.400 -0.052 0.000 2.473 693 D HA 0.088 4.732 4.640 0.005 0.000 0.253 693 D C 0.215 176.539 176.300 0.039 0.000 1.233 693 D CA -0.692 53.305 54.000 -0.005 0.000 0.908 693 D CB 0.991 41.797 40.800 0.010 0.000 1.170 693 D HN 0.159 nan 8.370 nan 0.000 0.558 694 V N 2.938 122.887 119.914 0.059 0.000 3.563 694 V HA 0.292 4.415 4.120 0.005 0.000 0.299 694 V C 0.237 176.441 176.094 0.183 0.000 1.290 694 V CA -0.242 62.114 62.300 0.093 0.000 1.201 694 V CB -1.861 30.010 31.823 0.081 0.000 1.045 694 V HN 0.652 nan 8.190 nan 0.000 0.425 695 Y N -1.598 118.703 120.300 0.001 0.000 3.027 695 Y HA -0.084 4.470 4.550 0.005 0.000 0.146 695 Y C -0.583 175.323 175.900 0.011 0.000 1.924 695 Y CA 0.542 58.641 58.100 -0.002 0.000 1.039 695 Y CB -1.429 37.035 38.460 0.008 0.000 1.555 695 Y HN 0.493 nan 8.280 nan 0.000 0.371 696 V N 4.015 123.846 119.914 -0.138 0.000 3.178 696 V HA 0.427 4.550 4.120 0.005 0.000 0.302 696 V C -0.351 175.554 176.094 -0.315 0.000 1.262 696 V CA -0.553 61.627 62.300 -0.199 0.000 1.030 696 V CB 1.871 33.679 31.823 -0.024 0.000 1.074 696 V HN 0.508 nan 8.190 nan 0.000 0.438 697 Q N 4.571 123.984 119.800 -0.646 0.000 2.428 697 Q HA 0.280 4.623 4.340 0.005 0.000 0.276 697 Q C -0.635 175.161 176.000 -0.339 0.000 1.059 697 Q CA 0.342 55.725 55.803 -0.699 0.000 0.923 697 Q CB 0.871 28.698 28.738 -1.517 0.000 1.283 697 Q HN 0.848 nan 8.270 nan 0.000 0.447 698 M N -0.006 119.480 119.600 -0.190 0.000 2.664 698 M HA 0.635 5.118 4.480 0.005 0.000 0.279 698 M C -1.195 175.101 176.300 -0.006 0.000 1.275 698 M CA -0.926 54.344 55.300 -0.051 0.000 0.829 698 M CB 2.292 34.886 32.600 -0.011 0.000 1.727 698 M HN 0.544 nan 8.290 nan 0.000 0.459 699 S N 0.505 116.231 115.700 0.043 0.000 2.570 699 S HA 1.010 5.483 4.470 0.005 0.000 0.286 699 S C -1.091 173.533 174.600 0.039 0.000 1.099 699 S CA -0.354 57.888 58.200 0.070 0.000 0.913 699 S CB 2.134 65.403 63.200 0.115 0.000 1.085 699 S HN 1.391 nan 8.310 nan 0.000 0.480 700 A N 1.527 124.370 122.820 0.038 0.000 2.549 700 A HA 0.855 5.178 4.320 0.005 0.000 0.297 700 A C -0.791 176.850 177.584 0.094 0.000 1.061 700 A CA -0.976 51.042 52.037 -0.031 0.000 0.690 700 A CB 1.037 19.817 19.000 -0.365 0.000 1.287 700 A HN 1.626 nan 8.150 nan 0.000 0.402 701 I N -1.084 119.559 120.570 0.121 0.000 2.769 701 I HA 0.505 4.678 4.170 0.005 0.000 0.298 701 I C -0.180 176.077 176.117 0.233 0.000 1.128 701 I CA -0.755 60.670 61.300 0.208 0.000 1.031 701 I CB 1.968 40.111 38.000 0.238 0.000 1.235 701 I HN 0.819 nan 8.210 nan 0.000 0.423 702 H N 2.577 121.762 119.070 0.192 0.000 2.732 702 H HA 0.381 4.940 4.556 0.005 0.000 0.351 702 H C -1.149 174.321 175.328 0.237 0.000 1.090 702 H CA 0.738 56.904 56.048 0.198 0.000 1.431 702 H CB 1.348 31.216 29.762 0.178 0.000 1.447 702 H HN 0.835 nan 8.280 nan 0.000 0.582 703 T N 5.499 119.951 114.554 -0.171 0.000 3.012 703 T HA 0.292 4.645 4.350 0.005 0.000 0.330 703 T C -0.921 173.802 174.700 0.039 0.000 1.321 703 T CA -0.895 61.271 62.100 0.110 0.000 1.067 703 T CB 0.738 69.831 68.868 0.375 0.000 1.235 703 T HN 0.452 nan 8.240 nan 0.000 0.479 704 M N 3.719 123.403 119.600 0.140 0.000 2.300 704 M HA 0.430 4.913 4.480 0.005 0.000 0.348 704 M C -0.683 175.693 176.300 0.127 0.000 1.151 704 M CA -0.515 54.870 55.300 0.142 0.000 1.046 704 M CB 0.818 33.486 32.600 0.114 0.000 1.647 704 M HN 0.792 nan 8.290 nan 0.000 0.451 705 H N 1.459 120.524 119.070 -0.009 0.000 2.840 705 H HA 0.276 4.835 4.556 0.005 0.000 0.340 705 H C -0.701 174.516 175.328 -0.185 0.000 1.004 705 H CA 0.092 55.932 56.048 -0.346 0.000 1.288 705 H CB 0.913 29.922 29.762 -1.255 0.000 1.607 705 H HN 0.812 nan 8.280 nan 0.000 0.522 706 E N 3.615 123.469 120.200 -0.576 0.000 2.269 706 E HA -0.263 4.090 4.350 0.005 0.000 0.223 706 E C 0.866 177.394 176.600 -0.120 0.000 1.244 706 E CA 0.824 57.020 56.400 -0.339 0.000 0.713 706 E CB -1.315 28.187 29.700 -0.331 0.000 1.178 706 E HN 1.181 nan 8.360 nan 0.000 0.370 707 G N -0.178 108.571 108.800 -0.085 0.000 2.184 707 G HA2 -0.375 3.588 3.960 0.005 0.000 0.264 707 G HA3 -0.375 3.588 3.960 0.005 0.000 0.264 707 G C 0.181 175.072 174.900 -0.014 0.000 0.975 707 G CA 0.974 46.053 45.100 -0.035 0.000 0.642 707 G HN 0.299 nan 8.290 nan 0.000 0.536 708 K N 0.220 120.628 120.400 0.012 0.000 2.203 708 K HA 0.546 4.870 4.320 0.005 0.000 0.251 708 K C -0.318 176.208 176.600 -0.124 0.000 0.944 708 K CA -0.703 55.545 56.287 -0.066 0.000 0.829 708 K CB 1.996 34.455 32.500 -0.069 0.000 1.125 708 K HN 0.239 nan 8.250 nan 0.000 0.430 709 E N 2.257 122.276 120.200 -0.301 0.000 2.175 709 E HA 0.251 4.604 4.350 0.005 0.000 0.278 709 E C -1.418 174.889 176.600 -0.488 0.000 0.969 709 E CA -0.447 55.804 56.400 -0.247 0.000 0.796 709 E CB 0.689 30.334 29.700 -0.091 0.000 1.104 709 E HN 0.379 nan 8.360 nan 0.000 0.395 710 Y N 2.329 122.554 120.300 -0.124 0.000 2.609 710 Y HA 0.512 5.066 4.550 0.005 0.000 0.342 710 Y C -0.216 175.600 175.900 -0.141 0.000 1.058 710 Y CA -0.932 57.120 58.100 -0.080 0.000 1.055 710 Y CB 1.637 40.145 38.460 0.080 0.000 1.292 710 Y HN 0.381 nan 8.280 nan 0.000 0.476 711 I N 2.794 123.395 120.570 0.051 0.000 2.465 711 I HA 0.439 4.612 4.170 0.005 0.000 0.291 711 I C -1.058 175.068 176.117 0.016 0.000 1.014 711 I CA -0.627 60.685 61.300 0.020 0.000 1.093 711 I CB 1.778 39.779 38.000 0.001 0.000 1.267 711 I HN 0.377 nan 8.210 nan 0.000 0.431 712 I N 6.819 127.410 120.570 0.034 0.000 2.377 712 I HA 0.467 4.640 4.170 0.005 0.000 0.293 712 I C -0.765 175.381 176.117 0.049 0.000 0.987 712 I CA -0.574 60.743 61.300 0.029 0.000 1.185 712 I CB 1.880 39.858 38.000 -0.037 0.000 1.341 712 I HN 0.363 nan 8.210 nan 0.000 0.455 713 L N 5.509 126.793 121.223 0.101 0.000 2.410 713 L HA 0.581 4.924 4.340 0.005 0.000 0.270 713 L C -0.767 176.175 176.870 0.121 0.000 0.983 713 L CA -0.062 54.811 54.840 0.055 0.000 0.822 713 L CB 1.996 44.044 42.059 -0.018 0.000 1.285 713 L HN 0.599 nan 8.230 nan 0.000 0.409 714 S N 4.094 119.853 115.700 0.098 0.000 2.482 714 S HA 0.820 5.294 4.470 0.005 0.000 0.303 714 S C -1.029 173.668 174.600 0.161 0.000 1.091 714 S CA -0.560 57.700 58.200 0.100 0.000 1.057 714 S CB 1.002 64.272 63.200 0.116 0.000 1.031 714 S HN 0.876 nan 8.310 nan 0.000 0.485 715 N N 1.778 120.578 118.700 0.166 0.000 3.179 715 N HA 0.436 5.179 4.740 0.005 0.000 0.250 715 N C -1.106 174.505 175.510 0.169 0.000 1.507 715 N CA -0.652 52.543 53.050 0.242 0.000 0.883 715 N CB 0.727 39.290 38.487 0.126 0.000 1.435 715 N HN 0.621 nan 8.380 nan 0.000 0.532 716 A N -0.691 122.286 122.820 0.261 0.000 2.511 716 A HA 0.503 4.827 4.320 0.005 0.000 0.242 716 A C 1.393 178.989 177.584 0.020 0.000 1.069 716 A CA 0.409 52.538 52.037 0.154 0.000 0.763 716 A CB -0.691 18.451 19.000 0.236 0.000 1.001 716 A HN 0.879 nan 8.150 nan 0.000 0.498 717 G N 1.257 110.012 108.800 -0.076 0.000 2.464 717 G HA2 0.465 4.429 3.960 0.005 0.000 0.217 717 G HA3 0.465 4.429 3.960 0.005 0.000 0.217 717 G C 1.052 175.931 174.900 -0.034 0.000 1.138 717 G CA 0.852 45.913 45.100 -0.065 0.000 0.793 717 G HN 2.288 nan 8.290 nan 0.000 0.539 718 G N -0.132 108.664 108.800 -0.007 0.000 2.610 718 G HA2 -0.089 3.874 3.960 0.005 0.000 0.304 718 G HA3 -0.089 3.874 3.960 0.005 0.000 0.304 718 G C -1.403 173.498 174.900 0.001 0.000 1.309 718 G CA -0.042 45.064 45.100 0.011 0.000 0.906 718 G HN 0.095 nan 8.290 nan 0.000 0.521 719 P HA 0.046 nan 4.420 nan 0.000 0.225 719 P C 0.887 178.209 177.300 0.036 0.000 1.156 719 P CA 1.182 64.291 63.100 0.014 0.000 0.787 719 P CB 0.198 31.904 31.700 0.010 0.000 0.802 720 K N -0.154 120.277 120.400 0.051 0.000 2.651 720 K HA 0.364 4.687 4.320 0.005 0.000 0.283 720 K C 0.541 177.202 176.600 0.102 0.000 1.018 720 K CA -0.900 55.431 56.287 0.074 0.000 1.127 720 K CB 0.641 33.184 32.500 0.073 0.000 1.501 720 K HN -0.257 nan 8.250 nan 0.000 0.608 721 R N 2.476 123.055 120.500 0.131 0.000 3.268 721 R HA 0.022 4.365 4.340 0.005 0.000 0.217 721 R C -0.428 176.000 176.300 0.214 0.000 1.568 721 R CA 0.158 56.363 56.100 0.176 0.000 1.322 721 R CB -0.459 29.955 30.300 0.190 0.000 1.280 721 R HN 0.563 nan 8.270 nan 0.000 0.667 722 E N 0.421 120.735 120.200 0.191 0.000 2.423 722 E HA 0.181 4.534 4.350 0.005 0.000 0.280 722 E C -1.073 175.571 176.600 0.073 0.000 1.030 722 E CA -1.215 55.290 56.400 0.175 0.000 0.812 722 E CB 0.916 30.687 29.700 0.119 0.000 1.313 722 E HN 0.080 nan 8.360 nan 0.000 0.456 723 N N -0.142 118.562 118.700 0.007 0.000 2.663 723 N HA -0.117 4.626 4.740 0.005 0.000 0.263 723 N C -0.190 175.080 175.510 -0.401 0.000 1.109 723 N CA 1.180 54.138 53.050 -0.153 0.000 0.701 723 N CB -1.242 37.181 38.487 -0.106 0.000 0.879 723 N HN 0.792 nan 8.380 nan 0.000 0.550 724 G N 0.649 108.949 108.800 -0.834 0.000 2.353 724 G HA2 0.331 4.294 3.960 0.005 0.000 0.239 724 G HA3 0.331 4.294 3.960 0.005 0.000 0.239 724 G C 0.486 174.783 174.900 -1.005 0.000 1.295 724 G CA -0.138 43.834 45.100 -1.880 0.000 0.884 724 G HN 0.280 nan 8.290 nan 0.000 0.537 725 M N 1.392 120.506 119.600 -0.810 0.000 2.530 725 M HA 0.352 4.835 4.480 0.005 0.000 0.307 725 M C -0.732 175.198 176.300 -0.616 0.000 1.161 725 M CA -0.910 54.003 55.300 -0.645 0.000 0.903 725 M CB 2.092 34.274 32.600 -0.696 0.000 1.711 725 M HN 0.144 nan 8.290 nan 0.000 0.451 726 V N 3.515 123.089 119.914 -0.567 0.000 2.334 726 V HA 0.341 4.464 4.120 0.005 0.000 0.281 726 V C -0.281 175.538 176.094 -0.458 0.000 1.016 726 V CA -0.699 61.336 62.300 -0.443 0.000 0.832 726 V CB 0.987 32.545 31.823 -0.441 0.000 0.999 726 V HN 0.671 nan 8.190 nan 0.000 0.439 727 H N 4.823 123.824 119.070 -0.116 0.000 2.473 727 H HA 0.518 5.078 4.556 0.005 0.000 0.327 727 H C -0.645 174.722 175.328 0.065 0.000 1.105 727 H CA -0.621 55.402 56.048 -0.041 0.000 1.280 727 H CB 2.566 32.295 29.762 -0.055 0.000 1.450 727 H HN 0.430 nan 8.280 nan 0.000 0.492 728 L N 2.519 123.806 121.223 0.106 0.000 2.333 728 L HA 0.594 4.937 4.340 0.005 0.000 0.280 728 L C -0.789 176.095 176.870 0.024 0.000 1.004 728 L CA -0.497 54.340 54.840 -0.004 0.000 0.820 728 L CB 1.188 43.093 42.059 -0.257 0.000 1.247 728 L HN 0.724 nan 8.230 nan 0.000 0.416 729 A N 5.256 127.960 122.820 -0.192 0.000 2.355 729 A HA 0.713 5.036 4.320 0.005 0.000 0.317 729 A C -0.673 176.798 177.584 -0.189 0.000 1.094 729 A CA -0.801 50.900 52.037 -0.560 0.000 0.764 729 A CB 1.002 19.015 19.000 -1.644 0.000 1.230 729 A HN 0.780 nan 8.150 nan 0.000 0.448 730 R N 2.057 122.451 120.500 -0.177 0.000 2.340 730 R HA 0.463 4.806 4.340 0.005 0.000 0.300 730 R C -1.122 175.009 176.300 -0.281 0.000 1.069 730 R CA -0.249 55.709 56.100 -0.237 0.000 0.984 730 R CB 0.584 30.778 30.300 -0.177 0.000 1.003 730 R HN 0.457 nan 8.270 nan 0.000 0.459 731 V N 5.560 125.308 119.914 -0.276 0.000 2.408 731 V HA 0.114 4.237 4.120 0.005 0.000 0.267 731 V C 0.386 176.399 176.094 -0.135 0.000 1.047 731 V CA -0.299 61.902 62.300 -0.164 0.000 0.937 731 V CB 1.009 32.779 31.823 -0.087 0.000 0.999 731 V HN 0.812 nan 8.190 nan 0.000 0.472 732 E N 3.469 123.617 120.200 -0.087 0.000 2.385 732 E HA 0.250 4.603 4.350 0.005 0.000 0.254 732 E C 0.116 176.698 176.600 -0.029 0.000 1.228 732 E CA -0.525 55.842 56.400 -0.056 0.000 0.956 732 E CB 0.739 30.421 29.700 -0.030 0.000 1.116 732 E HN 0.522 nan 8.360 nan 0.000 0.507 733 E N 1.492 121.680 120.200 -0.019 0.000 2.368 733 E HA 0.120 4.473 4.350 0.005 0.000 0.283 733 E C -0.142 176.459 176.600 0.003 0.000 1.476 733 E CA -0.072 56.323 56.400 -0.008 0.000 1.786 733 E CB -0.168 29.527 29.700 -0.009 0.000 1.518 733 E HN 0.292 nan 8.360 nan 0.000 0.456 734 N N -0.193 118.513 118.700 0.010 0.000 2.486 734 N HA 0.033 4.776 4.740 0.005 0.000 0.242 734 N C 0.797 176.322 175.510 0.025 0.000 1.083 734 N CA 0.376 53.437 53.050 0.018 0.000 0.844 734 N CB 0.661 39.162 38.487 0.023 0.000 1.527 734 N HN 0.132 nan 8.380 nan 0.000 0.462 735 G N 1.848 110.667 108.800 0.032 0.000 2.716 735 G HA2 0.444 4.407 3.960 0.005 0.000 0.333 735 G HA3 0.444 4.407 3.960 0.005 0.000 0.333 735 G C -0.303 174.625 174.900 0.046 0.000 1.168 735 G CA -0.266 44.853 45.100 0.030 0.000 1.064 735 G HN 0.012 nan 8.290 nan 0.000 0.479 736 E N 0.997 121.224 120.200 0.046 0.000 2.351 736 E HA 0.453 4.807 4.350 0.005 0.000 0.255 736 E C -0.222 176.395 176.600 0.028 0.000 1.188 736 E CA -0.481 55.971 56.400 0.086 0.000 0.940 736 E CB 1.557 31.315 29.700 0.097 0.000 1.094 736 E HN 0.305 nan 8.360 nan 0.000 0.474 737 L N 0.953 122.200 121.223 0.040 0.000 2.322 737 L HA 0.358 4.701 4.340 0.005 0.000 0.281 737 L C -0.428 176.266 176.870 -0.293 0.000 1.014 737 L CA -0.600 54.080 54.840 -0.267 0.000 0.815 737 L CB 1.774 43.484 42.059 -0.582 0.000 1.247 737 L HN 0.441 nan 8.230 nan 0.000 0.421 738 T N 1.050 115.388 114.554 -0.359 0.000 2.788 738 T HA 0.289 4.642 4.350 0.005 0.000 0.296 738 T C -0.744 173.757 174.700 -0.331 0.000 1.009 738 T CA -0.388 61.582 62.100 -0.217 0.000 0.949 738 T CB 0.267 69.088 68.868 -0.079 0.000 0.946 738 T HN 0.270 nan 8.240 nan 0.000 0.453 739 W N 4.050 125.340 121.300 -0.017 0.000 2.356 739 W HA 0.347 5.010 4.660 0.005 0.000 0.311 739 W C 0.989 177.459 176.519 -0.081 0.000 1.328 739 W CA -0.657 56.653 57.345 -0.058 0.000 1.251 739 W CB 0.264 29.737 29.460 0.022 0.000 1.280 739 W HN 0.617 nan 8.180 nan 0.000 0.524 740 L N 2.498 123.735 121.223 0.023 0.000 2.362 740 L HA 0.225 4.568 4.340 0.005 0.000 0.204 740 L C 0.795 177.567 176.870 -0.162 0.000 1.060 740 L CA 0.700 55.513 54.840 -0.045 0.000 0.827 740 L CB -0.295 41.745 42.059 -0.033 0.000 1.027 740 L HN 0.104 nan 8.230 nan 0.000 0.474 741 K N -0.276 119.930 120.400 -0.324 0.000 2.508 741 K HA 0.474 4.797 4.320 0.005 0.000 0.260 741 K C -1.308 174.897 176.600 -0.658 0.000 0.949 741 K CA -0.504 55.534 56.287 -0.414 0.000 0.834 741 K CB 2.199 34.479 32.500 -0.367 0.000 1.365 741 K HN -0.053 nan 8.250 nan 0.000 0.437 742 H N 1.556 120.536 119.070 -0.149 0.000 3.092 742 H HA 0.310 4.869 4.556 0.005 0.000 0.308 742 H C -0.808 174.314 175.328 -0.343 0.000 1.047 742 H CA -0.643 55.275 56.048 -0.216 0.000 1.466 742 H CB 1.065 30.778 29.762 -0.082 0.000 1.597 742 H HN 0.377 nan 8.280 nan 0.000 0.512 743 N N 4.294 122.755 118.700 -0.399 0.000 2.444 743 N HA 0.226 4.969 4.740 0.005 0.000 0.262 743 N C -2.768 172.512 175.510 -0.383 0.000 0.974 743 N CA -1.622 51.132 53.050 -0.495 0.000 0.933 743 N CB 2.355 40.328 38.487 -0.857 0.000 1.137 743 N HN 0.225 nan 8.380 nan 0.000 0.498 744 P HA 0.169 nan 4.420 nan 0.000 0.268 744 P C 0.512 177.728 177.300 -0.140 0.000 1.204 744 P CA -0.033 62.920 63.100 -0.245 0.000 0.768 744 P CB 1.230 32.818 31.700 -0.187 0.000 0.842 745 I N 0.865 121.266 120.570 -0.282 0.000 4.624 745 I HA 0.188 4.361 4.170 0.005 0.000 0.327 745 I C -0.288 175.616 176.117 -0.354 0.000 1.295 745 I CA 0.391 61.517 61.300 -0.290 0.000 1.267 745 I CB 0.655 38.408 38.000 -0.412 0.000 1.249 745 I HN 0.204 nan 8.210 nan 0.000 0.440 746 Q N 1.910 121.461 119.800 -0.414 0.000 2.444 746 Q HA 0.300 4.644 4.340 0.005 0.000 0.239 746 Q C -1.446 174.416 176.000 -0.230 0.000 0.853 746 Q CA -0.507 55.097 55.803 -0.332 0.000 0.856 746 Q CB 1.198 29.701 28.738 -0.391 0.000 1.413 746 Q HN 0.033 nan 8.270 nan 0.000 0.437 747 K N 1.681 122.001 120.400 -0.133 0.000 2.276 747 K HA 0.642 4.965 4.320 0.005 0.000 0.259 747 K C 0.537 177.184 176.600 0.077 0.000 1.001 747 K CA 0.634 56.896 56.287 -0.041 0.000 0.927 747 K CB 0.395 32.887 32.500 -0.013 0.000 0.969 747 K HN 0.954 nan 8.250 nan 0.000 0.490 748 G N 1.088 109.963 108.800 0.126 0.000 2.584 748 G HA2 -0.219 3.744 3.960 0.005 0.000 0.229 748 G HA3 -0.219 3.744 3.960 0.005 0.000 0.229 748 G C -0.943 174.146 174.900 0.315 0.000 1.320 748 G CA -0.690 44.549 45.100 0.231 0.000 0.891 748 G HN 0.559 nan 8.290 nan 0.000 0.573 749 E N -0.269 120.148 120.200 0.362 0.000 2.465 749 E HA 0.438 4.792 4.350 0.005 0.000 0.260 749 E C -0.592 176.348 176.600 0.566 0.000 0.980 749 E CA 0.624 57.248 56.400 0.373 0.000 0.927 749 E CB 0.880 30.738 29.700 0.262 0.000 0.934 749 E HN 0.629 nan 8.360 nan 0.000 0.459 750 F N 1.038 121.125 119.950 0.229 0.000 2.605 750 F HA 0.470 5.000 4.527 0.005 0.000 0.320 750 F C -0.587 175.245 175.800 0.053 0.000 1.159 750 F CA -0.303 57.780 58.000 0.139 0.000 0.999 750 F CB 0.963 39.987 39.000 0.040 0.000 1.258 750 F HN 0.471 nan 8.300 nan 0.000 0.464 751 A N 4.359 126.892 122.820 -0.478 0.000 2.905 751 A HA 0.486 4.809 4.320 0.005 0.000 0.193 751 A C -1.074 176.343 177.584 -0.279 0.000 1.268 751 A CA -0.413 51.465 52.037 -0.265 0.000 1.416 751 A CB -0.294 18.520 19.000 -0.310 0.000 1.753 751 A HN 0.663 nan 8.150 nan 0.000 0.583 752 Y N 1.494 121.533 120.300 -0.434 0.000 2.480 752 Y HA 0.338 4.891 4.550 0.005 0.000 0.338 752 Y C 0.583 176.323 175.900 -0.267 0.000 1.220 752 Y CA 0.871 58.814 58.100 -0.261 0.000 1.430 752 Y CB 0.495 38.848 38.460 -0.179 0.000 1.311 752 Y HN 0.858 nan 8.280 nan 0.000 0.575 753 N N -0.532 118.175 118.700 0.011 0.000 2.823 753 N HA 0.511 5.254 4.740 0.005 0.000 0.251 753 N C -1.896 173.691 175.510 0.129 0.000 1.392 753 N CA -1.009 52.082 53.050 0.069 0.000 0.864 753 N CB 2.175 40.721 38.487 0.099 0.000 1.481 753 N HN 0.332 nan 8.380 nan 0.000 0.508 754 S N 0.449 116.259 115.700 0.183 0.000 2.720 754 S HA 0.498 4.971 4.470 0.005 0.000 0.278 754 S C -1.549 173.192 174.600 0.234 0.000 1.172 754 S CA -0.713 57.603 58.200 0.194 0.000 1.019 754 S CB 0.169 63.484 63.200 0.193 0.000 1.049 754 S HN 0.525 nan 8.310 nan 0.000 0.483 755 L N 4.081 125.439 121.223 0.226 0.000 2.343 755 L HA 0.665 5.009 4.340 0.005 0.000 0.275 755 L C -0.051 176.968 176.870 0.248 0.000 1.056 755 L CA -0.549 54.440 54.840 0.247 0.000 0.804 755 L CB 1.317 43.519 42.059 0.238 0.000 1.203 755 L HN 0.531 nan 8.230 nan 0.000 0.440 756 Q N 1.805 121.758 119.800 0.255 0.000 2.345 756 Q HA 0.273 4.616 4.340 0.005 0.000 0.275 756 Q C -1.234 174.907 176.000 0.235 0.000 1.063 756 Q CA -0.661 55.287 55.803 0.242 0.000 0.819 756 Q CB 2.712 31.588 28.738 0.231 0.000 1.356 756 Q HN 0.524 nan 8.270 nan 0.000 0.418 757 E N 2.071 122.405 120.200 0.224 0.000 2.344 757 E HA 0.112 4.465 4.350 0.005 0.000 0.270 757 E C 0.193 176.778 176.600 -0.026 0.000 1.021 757 E CA 0.139 56.582 56.400 0.071 0.000 0.887 757 E CB 0.539 30.308 29.700 0.115 0.000 0.997 757 E HN 0.502 nan 8.360 nan 0.000 0.429 758 L N 3.494 124.615 121.223 -0.169 0.000 2.638 758 L HA 0.351 4.695 4.340 0.005 0.000 0.232 758 L C 0.903 177.711 176.870 -0.103 0.000 1.099 758 L CA 0.323 55.110 54.840 -0.088 0.000 0.883 758 L CB 0.053 42.071 42.059 -0.068 0.000 1.136 758 L HN 0.852 nan 8.230 nan 0.000 0.492 759 G N 0.450 109.152 108.800 -0.164 0.000 2.699 759 G HA2 -0.213 3.750 3.960 0.005 0.000 0.686 759 G HA3 -0.213 3.750 3.960 0.005 0.000 0.686 759 G C -0.015 174.812 174.900 -0.122 0.000 1.301 759 G CA -0.429 44.602 45.100 -0.115 0.000 0.816 759 G HN 0.292 nan 8.290 nan 0.000 0.595 760 N N -0.843 117.810 118.700 -0.078 0.000 2.725 760 N HA -0.159 4.584 4.740 0.005 0.000 0.249 760 N C 1.652 177.138 175.510 -0.039 0.000 1.103 760 N CA 2.770 55.791 53.050 -0.048 0.000 0.707 760 N CB -1.251 37.216 38.487 -0.033 0.000 1.043 760 N HN 2.712 nan 8.380 nan 0.000 0.553 761 G N -0.824 107.936 108.800 -0.067 0.000 2.148 761 G HA2 -0.321 3.643 3.960 0.005 0.000 0.254 761 G HA3 -0.321 3.643 3.960 0.005 0.000 0.254 761 G C -0.144 174.710 174.900 -0.077 0.000 0.981 761 G CA 0.869 45.981 45.100 0.019 0.000 0.670 761 G HN 0.612 nan 8.290 nan 0.000 0.528 762 E N -1.192 118.818 120.200 -0.316 0.000 2.235 762 E HA 0.735 5.088 4.350 0.005 0.000 0.265 762 E C -0.950 175.185 176.600 -0.774 0.000 0.940 762 E CA -0.862 55.334 56.400 -0.339 0.000 0.819 762 E CB 1.336 30.941 29.700 -0.158 0.000 1.206 762 E HN 0.289 nan 8.360 nan 0.000 0.409 763 Y N -0.892 119.160 120.300 -0.415 0.000 2.534 763 Y HA 0.559 5.113 4.550 0.005 0.000 0.345 763 Y C 0.300 175.814 175.900 -0.643 0.000 1.031 763 Y CA -0.974 56.786 58.100 -0.567 0.000 1.022 763 Y CB 2.456 40.348 38.460 -0.946 0.000 1.292 763 Y HN 0.601 nan 8.280 nan 0.000 0.459 764 G N 1.679 110.399 108.800 -0.133 0.000 2.453 764 G HA2 0.738 4.702 3.960 0.005 0.000 0.323 764 G HA3 0.738 4.702 3.960 0.005 0.000 0.323 764 G C -1.894 173.032 174.900 0.044 0.000 1.198 764 G CA -0.828 44.212 45.100 -0.100 0.000 0.959 764 G HN 0.664 nan 8.290 nan 0.000 0.482 765 I N 0.763 121.308 120.570 -0.043 0.000 2.607 765 I HA 0.542 4.715 4.170 0.005 0.000 0.290 765 I C -1.780 174.502 176.117 0.275 0.000 1.129 765 I CA -1.074 60.355 61.300 0.216 0.000 1.042 765 I CB 2.131 40.322 38.000 0.319 0.000 1.242 765 I HN 0.422 nan 8.210 nan 0.000 0.421 766 L N 9.257 130.682 121.223 0.338 0.000 2.313 766 L HA 0.635 4.978 4.340 0.005 0.000 0.283 766 L C -1.454 175.541 176.870 0.208 0.000 1.013 766 L CA -0.176 54.816 54.840 0.252 0.000 0.816 766 L CB 1.251 43.453 42.059 0.238 0.000 1.236 766 L HN 0.546 nan 8.230 nan 0.000 0.419 767 Y N 1.088 121.404 120.300 0.026 0.000 2.597 767 Y HA 0.654 5.207 4.550 0.005 0.000 0.340 767 Y C -0.975 174.819 175.900 -0.177 0.000 1.097 767 Y CA -1.233 56.786 58.100 -0.136 0.000 1.037 767 Y CB 0.975 39.318 38.460 -0.195 0.000 1.305 767 Y HN 0.561 nan 8.280 nan 0.000 0.463 768 E N 1.861 121.933 120.200 -0.213 0.000 2.259 768 E HA 0.327 4.680 4.350 0.005 0.000 0.281 768 E C -1.384 175.157 176.600 -0.098 0.000 1.027 768 E CA -0.328 55.873 56.400 -0.332 0.000 0.838 768 E CB 0.927 30.092 29.700 -0.892 0.000 1.066 768 E HN 0.736 nan 8.360 nan 0.000 0.401 769 H N 0.515 119.643 119.070 0.096 0.000 3.042 769 H HA 0.377 4.936 4.556 0.005 0.000 0.346 769 H C -1.494 174.047 175.328 0.354 0.000 1.294 769 H CA -0.552 55.680 56.048 0.307 0.000 1.141 769 H CB 1.715 31.717 29.762 0.401 0.000 1.872 769 H HN 0.486 nan 8.280 nan 0.000 0.541 770 T N 0.963 115.251 114.554 -0.442 0.000 2.903 770 T HA 0.672 5.025 4.350 0.005 0.000 0.299 770 T C -0.924 173.390 174.700 -0.643 0.000 1.093 770 T CA -0.838 61.019 62.100 -0.406 0.000 1.002 770 T CB 2.422 71.174 68.868 -0.194 0.000 1.127 770 T HN 0.809 nan 8.240 nan 0.000 0.488 771 E N 0.200 120.231 120.200 -0.280 0.000 2.437 771 E HA 0.433 4.786 4.350 0.005 0.000 0.280 771 E C -1.242 175.336 176.600 -0.036 0.000 1.044 771 E CA -1.502 54.837 56.400 -0.101 0.000 0.826 771 E CB 1.118 30.851 29.700 0.056 0.000 1.358 771 E HN 0.644 nan 8.360 nan 0.000 0.459 772 K N 0.155 120.552 120.400 -0.006 0.000 3.148 772 K HA -0.249 4.075 4.320 0.005 0.000 0.267 772 K C 0.678 177.268 176.600 -0.016 0.000 0.996 772 K CA 0.811 57.098 56.287 -0.001 0.000 0.737 772 K CB -1.994 30.514 32.500 0.015 0.000 1.308 772 K HN 1.138 nan 8.250 nan 0.000 0.470 773 G N -0.119 108.663 108.800 -0.031 0.000 2.162 773 G HA2 -0.375 3.589 3.960 0.005 0.000 0.260 773 G HA3 -0.375 3.589 3.960 0.005 0.000 0.260 773 G C 0.037 174.906 174.900 -0.051 0.000 0.976 773 G CA 0.581 45.658 45.100 -0.039 0.000 0.655 773 G HN 0.492 nan 8.290 nan 0.000 0.533 774 Q N 0.701 120.466 119.800 -0.058 0.000 2.361 774 Q HA 0.259 4.602 4.340 0.005 0.000 0.276 774 Q C 0.403 176.343 176.000 -0.100 0.000 1.022 774 Q CA -0.225 55.541 55.803 -0.061 0.000 0.898 774 Q CB 0.365 29.072 28.738 -0.052 0.000 1.246 774 Q HN 0.427 nan 8.270 nan 0.000 0.410 775 N N 0.826 119.471 118.700 -0.093 0.000 2.479 775 N HA 0.132 4.875 4.740 0.005 0.000 0.257 775 N C -0.740 174.643 175.510 -0.211 0.000 1.232 775 N CA -0.064 52.903 53.050 -0.139 0.000 0.920 775 N CB 0.553 38.975 38.487 -0.108 0.000 1.105 775 N HN 0.639 nan 8.380 nan 0.000 0.444 776 A N 1.946 124.550 122.820 -0.360 0.000 2.522 776 A HA 0.257 4.580 4.320 0.005 0.000 0.256 776 A C -0.753 176.657 177.584 -0.290 0.000 1.086 776 A CA 0.375 52.000 52.037 -0.687 0.000 0.763 776 A CB -0.570 17.889 19.000 -0.903 0.000 1.024 776 A HN 0.591 nan 8.150 nan 0.000 0.502 777 Y N 0.206 120.470 120.300 -0.061 0.000 2.633 777 Y HA 0.501 5.054 4.550 0.005 0.000 0.339 777 Y C 0.835 176.743 175.900 0.014 0.000 1.045 777 Y CA -0.485 57.592 58.100 -0.039 0.000 1.098 777 Y CB 2.048 40.478 38.460 -0.051 0.000 1.296 777 Y HN 0.527 nan 8.280 nan 0.000 0.494 778 T N 2.860 117.532 114.554 0.197 0.000 2.799 778 T HA 0.438 4.792 4.350 0.005 0.000 0.286 778 T C -1.045 173.696 174.700 0.067 0.000 0.973 778 T CA -0.468 61.705 62.100 0.122 0.000 1.035 778 T CB 0.256 69.164 68.868 0.067 0.000 0.932 778 T HN 0.147 nan 8.240 nan 0.000 0.469 779 L N 3.478 124.711 121.223 0.016 0.000 2.264 779 L HA 0.494 4.837 4.340 0.005 0.000 0.289 779 L C 0.363 177.109 176.870 -0.207 0.000 1.044 779 L CA 0.204 55.000 54.840 -0.074 0.000 0.807 779 L CB 1.233 43.327 42.059 0.059 0.000 1.192 779 L HN 0.609 nan 8.230 nan 0.000 0.425 780 S N 2.716 118.151 115.700 -0.441 0.000 2.600 780 S HA 0.686 5.159 4.470 0.005 0.000 0.300 780 S C -1.097 173.251 174.600 -0.420 0.000 1.087 780 S CA -0.505 57.413 58.200 -0.470 0.000 0.965 780 S CB 1.933 64.819 63.200 -0.524 0.000 1.089 780 S HN 0.332 nan 8.310 nan 0.000 0.496 781 F N 1.459 121.243 119.950 -0.277 0.000 2.520 781 F HA 0.704 5.234 4.527 0.005 0.000 0.322 781 F C -0.331 175.543 175.800 0.125 0.000 1.103 781 F CA -0.546 57.433 58.000 -0.034 0.000 0.926 781 F CB 1.122 40.112 39.000 -0.017 0.000 1.154 781 F HN 0.467 nan 8.300 nan 0.000 0.453 782 R N 3.844 124.022 120.500 -0.536 0.000 2.808 782 R HA 0.438 4.782 4.340 0.005 0.000 0.272 782 R C -1.660 174.205 176.300 -0.726 0.000 0.995 782 R CA -1.329 54.531 56.100 -0.399 0.000 0.917 782 R CB 2.725 33.000 30.300 -0.043 0.000 1.217 782 R HN 0.627 nan 8.270 nan 0.000 0.471 783 K N 2.183 122.373 120.400 -0.351 0.000 2.316 783 K HA 0.516 4.839 4.320 0.005 0.000 0.251 783 K C -1.433 175.108 176.600 -0.097 0.000 0.934 783 K CA -0.547 55.589 56.287 -0.252 0.000 0.802 783 K CB 1.073 33.541 32.500 -0.054 0.000 1.171 783 K HN 0.434 nan 8.250 nan 0.000 0.426 784 F N 0.598 120.473 119.950 -0.125 0.000 2.629 784 F HA 0.586 5.116 4.527 0.005 0.000 0.316 784 F C -0.809 175.056 175.800 0.108 0.000 1.081 784 F CA -1.160 56.752 58.000 -0.148 0.000 0.954 784 F CB 0.850 39.556 39.000 -0.490 0.000 1.337 784 F HN 0.571 nan 8.300 nan 0.000 0.474 785 N N -0.433 118.490 118.700 0.371 0.000 2.890 785 N HA 0.180 4.923 4.740 0.005 0.000 0.317 785 N C 0.136 175.933 175.510 0.478 0.000 1.355 785 N CA -0.980 52.290 53.050 0.367 0.000 0.803 785 N CB 0.392 39.021 38.487 0.235 0.000 1.465 785 N HN 0.973 nan 8.380 nan 0.000 0.591 786 W N 0.346 121.775 121.300 0.215 0.000 2.363 786 W HA -0.153 4.510 4.660 0.005 0.000 0.296 786 W C 0.052 176.578 176.519 0.013 0.000 1.212 786 W CA 1.741 59.113 57.345 0.045 0.000 1.260 786 W CB -0.093 29.254 29.460 -0.188 0.000 1.131 786 W HN 0.492 nan 8.180 nan 0.000 0.530 787 D N 0.108 120.607 120.400 0.165 0.000 2.133 787 D HA -0.244 4.399 4.640 0.005 0.000 0.195 787 D C 1.767 178.041 176.300 -0.042 0.000 0.997 787 D CA 1.683 55.715 54.000 0.052 0.000 0.840 787 D CB -1.116 39.757 40.800 0.122 0.000 0.947 787 D HN 0.199 nan 8.370 nan 0.000 0.452 788 F N 0.981 120.883 119.950 -0.080 0.000 2.171 788 F HA -0.093 4.437 4.527 0.005 0.000 0.300 788 F C 2.090 177.711 175.800 -0.299 0.000 1.090 788 F CA 0.995 58.913 58.000 -0.137 0.000 1.293 788 F CB -0.134 38.842 39.000 -0.041 0.000 1.013 788 F HN -0.105 nan 8.300 nan 0.000 0.486 789 L N -0.354 120.649 121.223 -0.367 0.000 2.109 789 L HA -0.054 4.289 4.340 0.005 0.000 0.207 789 L C 1.539 177.941 176.870 -0.780 0.000 1.086 789 L CA 0.805 55.246 54.840 -0.664 0.000 0.760 789 L CB -0.628 40.947 42.059 -0.807 0.000 0.910 789 L HN 0.257 nan 8.230 nan 0.000 0.437 790 S N 0.000 115.211 115.700 -0.815 0.000 2.498 790 S HA 0.000 4.473 4.470 0.005 0.000 0.327 790 S CA 0.000 57.821 58.200 -0.632 0.000 1.107 790 S CB 0.000 62.768 63.200 -0.721 0.000 0.593 790 S HN 0.000 nan 8.310 nan 0.000 0.517