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_B DATA FIRST_RESID 322 DATA SEQUENCE ALTEKTDIFE SGRNGKPNKD GIKSYRIPAL LKTDKGTLIA GADERRLHSS DATA SEQUENCE DWGDIGMVIR RSEDNGKTWG DRVTITNLRD NPKASDPSIG SPVNIDMVLV DATA SEQUENCE QDPETKRIFS IYDMFPEGKG IFGMSSQKEE AYKKIDGKTY QILYREGEKG DATA SEQUENCE AYTIRENGTV YTPDGKATDY RVVVDPVKPA YSDKGDLYKG NQLLGNIYFT DATA SEQUENCE TNKTSPFRIA KDSYLWMSYS DDDGKTWSAP QDITPMVKAD WMKFLGVGPG DATA SEQUENCE TGIVLRNGPH KGRILIPVYT TNNVSHLNGS QSSRIIYSDD HGKTWHAGEA DATA SEQUENCE VNDNRQVDGQ KIHSSTMNNR RAQNTESTVV QLNNGDVKLF MRGLTGDLQV DATA SEQUENCE ATSKDGGVTW EKDIKRYPQV KDVYVQMSAI HTMHEGKEYI ILSNAGGPKR DATA SEQUENCE ENGMVHLARV EENGELTWLK HNPIQKGEFA YNSLQELGNG EYGILYEHTE DATA SEQUENCE KGQNAYTLSF RKFNWDFLS 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 322 A HA 0.000 nan 4.320 nan 0.000 0.244 322 A C 0.000 177.629 177.584 0.075 0.000 1.274 322 A CA 0.000 52.109 52.037 0.121 0.000 0.836 322 A CB 0.000 19.055 19.000 0.091 0.000 0.831 323 L N 1.834 123.048 121.223 -0.016 0.000 2.476 323 L HA 0.754 5.103 4.340 0.016 0.000 0.269 323 L C 0.355 177.181 176.870 -0.072 0.000 0.965 323 L CA 0.473 55.217 54.840 -0.159 0.000 0.845 323 L CB 2.016 43.836 42.059 -0.398 0.000 1.259 323 L HN 1.225 nan 8.230 nan 0.000 0.403 324 T N 0.723 115.250 114.554 -0.044 0.000 2.860 324 T HA 0.364 4.724 4.350 0.016 0.000 0.299 324 T C 0.361 175.063 174.700 0.003 0.000 1.045 324 T CA -0.617 61.485 62.100 0.004 0.000 1.071 324 T CB 0.580 69.476 68.868 0.046 0.000 0.985 324 T HN 0.618 nan 8.240 nan 0.000 0.537 325 E N 1.262 121.480 120.200 0.030 0.000 2.422 325 E HA 0.076 4.436 4.350 0.016 0.000 0.260 325 E C 0.462 177.101 176.600 0.065 0.000 1.108 325 E CA -0.158 56.265 56.400 0.039 0.000 0.943 325 E CB 0.495 30.222 29.700 0.045 0.000 0.961 325 E HN 0.796 nan 8.360 nan 0.000 0.443 326 K N -0.036 120.409 120.400 0.074 0.000 2.326 326 K HA 0.202 4.532 4.320 0.016 0.000 0.275 326 K C -0.666 175.984 176.600 0.082 0.000 1.018 326 K CA -0.031 56.313 56.287 0.096 0.000 0.962 326 K CB 0.497 33.068 32.500 0.118 0.000 0.953 326 K HN 0.090 nan 8.250 nan 0.000 0.475 327 T N 3.374 117.985 114.554 0.095 0.000 2.791 327 T HA 0.146 4.505 4.350 0.016 0.000 0.288 327 T C -1.294 173.373 174.700 -0.055 0.000 0.999 327 T CA -0.833 61.311 62.100 0.073 0.000 0.952 327 T CB 0.961 69.949 68.868 0.201 0.000 0.938 327 T HN 0.537 nan 8.240 nan 0.000 0.444 328 D N 3.203 123.543 120.400 -0.100 0.000 2.343 328 D HA 0.191 4.841 4.640 0.016 0.000 0.255 328 D C 0.882 176.969 176.300 -0.354 0.000 1.187 328 D CA -0.492 53.397 54.000 -0.185 0.000 0.875 328 D CB 0.978 41.712 40.800 -0.110 0.000 1.136 328 D HN 0.257 nan 8.370 nan 0.000 0.469 329 I N 0.892 121.146 120.570 -0.528 0.000 3.039 329 I HA 0.096 4.275 4.170 0.016 0.000 0.270 329 I C 0.428 175.875 176.117 -1.117 0.000 1.150 329 I CA 0.496 61.224 61.300 -0.954 0.000 1.448 329 I CB -0.250 37.003 38.000 -1.244 0.000 1.197 329 I HN 0.132 nan 8.210 nan 0.000 0.450 330 F N 1.806 121.444 119.950 -0.521 0.000 2.500 330 F HA 0.414 4.947 4.527 0.011 0.000 0.349 330 F C 0.256 175.763 175.800 -0.488 0.000 1.127 330 F CA -0.794 56.727 58.000 -0.798 0.000 0.998 330 F CB 1.024 39.272 39.000 -1.254 0.000 1.237 330 F HN -0.132 nan 8.300 nan 0.000 0.439 331 E N 1.976 122.091 120.200 -0.142 0.000 2.174 331 E HA 0.386 4.746 4.350 0.016 0.000 0.282 331 E C -0.234 176.498 176.600 0.220 0.000 0.992 331 E CA -0.579 55.842 56.400 0.034 0.000 0.803 331 E CB 1.330 31.032 29.700 0.002 0.000 1.090 331 E HN 0.602 nan 8.360 nan 0.000 0.396 332 S N 1.829 117.646 115.700 0.196 0.000 2.645 332 S HA 0.498 4.977 4.470 0.016 0.000 0.266 332 S C 0.746 175.386 174.600 0.067 0.000 1.258 332 S CA -0.687 57.607 58.200 0.157 0.000 0.990 332 S CB 1.379 64.632 63.200 0.087 0.000 0.967 332 S HN 0.508 nan 8.310 nan 0.000 0.556 333 G N -0.208 108.605 108.800 0.022 0.000 2.553 333 G HA2 0.465 4.435 3.960 0.016 0.000 0.278 333 G HA3 0.465 4.435 3.960 0.016 0.000 0.278 333 G C -0.521 174.370 174.900 -0.014 0.000 1.349 333 G CA -0.863 44.237 45.100 0.001 0.000 1.037 333 G HN 0.848 nan 8.290 nan 0.000 0.508 334 R N -1.056 119.433 120.500 -0.018 0.000 2.686 334 R HA 0.294 4.643 4.340 0.016 0.000 0.286 334 R C -0.061 176.222 176.300 -0.028 0.000 0.969 334 R CA -0.486 55.601 56.100 -0.023 0.000 0.898 334 R CB 0.680 30.972 30.300 -0.013 0.000 1.183 334 R HN 0.763 nan 8.270 nan 0.000 0.456 335 N N 1.978 120.657 118.700 -0.035 0.000 2.708 335 N HA -0.245 4.504 4.740 0.016 0.000 0.249 335 N C 0.414 175.904 175.510 -0.034 0.000 1.097 335 N CA 0.761 53.791 53.050 -0.033 0.000 0.710 335 N CB -0.753 37.720 38.487 -0.024 0.000 1.032 335 N HN 1.044 nan 8.380 nan 0.000 0.551 336 G N -1.961 106.814 108.800 -0.042 0.000 2.176 336 G HA2 -0.338 3.631 3.960 0.016 0.000 0.253 336 G HA3 -0.338 3.631 3.960 0.016 0.000 0.253 336 G C 0.061 174.942 174.900 -0.031 0.000 0.979 336 G CA 0.565 45.641 45.100 -0.040 0.000 0.641 336 G HN 0.316 nan 8.290 nan 0.000 0.530 337 K N 0.545 120.927 120.400 -0.029 0.000 2.123 337 K HA 0.554 4.883 4.320 0.016 0.000 0.248 337 K C -2.523 174.061 176.600 -0.026 0.000 0.969 337 K CA -1.996 54.277 56.287 -0.023 0.000 0.882 337 K CB 1.384 33.873 32.500 -0.017 0.000 1.080 337 K HN 0.010 nan 8.250 nan 0.000 0.441 338 P HA 0.012 nan 4.420 nan 0.000 0.272 338 P C -0.325 176.967 177.300 -0.012 0.000 1.230 338 P CA -0.320 62.763 63.100 -0.028 0.000 0.788 338 P CB 0.361 32.045 31.700 -0.027 0.000 0.949 339 N N 1.978 120.676 118.700 -0.002 0.000 2.332 339 N HA 0.013 4.762 4.740 0.016 0.000 0.282 339 N C 0.992 176.513 175.510 0.019 0.000 1.288 339 N CA -0.097 52.965 53.050 0.020 0.000 0.949 339 N CB -0.156 38.365 38.487 0.058 0.000 1.108 339 N HN 0.258 nan 8.380 nan 0.000 0.542 340 K N -1.245 119.171 120.400 0.027 0.000 2.442 340 K HA -0.069 4.261 4.320 0.016 0.000 0.198 340 K C -0.428 176.186 176.600 0.023 0.000 1.042 340 K CA 1.234 57.533 56.287 0.021 0.000 0.958 340 K CB -0.202 32.311 32.500 0.020 0.000 0.766 340 K HN 0.519 nan 8.250 nan 0.000 0.474 341 D N 0.570 120.991 120.400 0.034 0.000 2.369 341 D HA 0.115 4.764 4.640 0.016 0.000 0.211 341 D C 0.670 176.977 176.300 0.012 0.000 1.077 341 D CA 0.719 54.738 54.000 0.033 0.000 0.842 341 D CB 0.650 41.487 40.800 0.062 0.000 0.947 341 D HN 0.470 nan 8.370 nan 0.000 0.509 342 G N 1.471 110.271 108.800 0.001 0.000 2.141 342 G HA2 -0.267 3.703 3.960 0.016 0.000 0.242 342 G HA3 -0.267 3.703 3.960 0.016 0.000 0.242 342 G C 0.200 175.071 174.900 -0.047 0.000 0.982 342 G CA -0.292 44.797 45.100 -0.019 0.000 0.662 342 G HN 0.341 nan 8.290 nan 0.000 0.527 343 I N 0.384 120.922 120.570 -0.054 0.000 2.339 343 I HA 0.323 4.503 4.170 0.016 0.000 0.290 343 I C 1.390 177.431 176.117 -0.126 0.000 0.994 343 I CA -0.829 60.392 61.300 -0.132 0.000 1.191 343 I CB 1.537 39.417 38.000 -0.200 0.000 1.343 343 I HN -0.065 nan 8.210 nan 0.000 0.458 344 K N 2.468 122.776 120.400 -0.154 0.000 2.167 344 K HA 0.040 4.370 4.320 0.016 0.000 0.203 344 K C 0.683 177.201 176.600 -0.137 0.000 1.052 344 K CA 0.741 56.956 56.287 -0.119 0.000 0.956 344 K CB 0.240 32.677 32.500 -0.106 0.000 0.735 344 K HN 0.601 nan 8.250 nan 0.000 0.451 345 S N -0.672 114.885 115.700 -0.239 0.000 2.541 345 S HA 0.468 4.947 4.470 0.016 0.000 0.271 345 S C -1.828 172.544 174.600 -0.380 0.000 1.133 345 S CA -0.834 57.236 58.200 -0.218 0.000 0.876 345 S CB 0.778 63.853 63.200 -0.208 0.000 1.105 345 S HN 0.084 nan 8.310 nan 0.000 0.470 346 Y N 1.868 122.116 120.300 -0.086 0.000 2.485 346 Y HA 0.756 5.314 4.550 0.014 0.000 0.345 346 Y C 0.733 176.574 175.900 -0.099 0.000 0.998 346 Y CA -0.717 57.308 58.100 -0.125 0.000 1.059 346 Y CB 1.978 40.379 38.460 -0.098 0.000 1.234 346 Y HN 0.611 nan 8.280 nan 0.000 0.461 347 R N 1.970 122.465 120.500 -0.009 0.000 2.734 347 R HA 0.526 4.876 4.340 0.016 0.000 0.271 347 R C -1.595 174.625 176.300 -0.134 0.000 1.021 347 R CA -1.023 55.034 56.100 -0.072 0.000 0.893 347 R CB 2.252 32.474 30.300 -0.129 0.000 1.244 347 R HN 0.678 nan 8.270 nan 0.000 0.464 348 I N -0.438 120.023 120.570 -0.183 0.000 6.526 348 I HA -0.129 4.051 4.170 0.016 0.000 0.126 348 I C -2.434 173.679 176.117 -0.006 0.000 1.826 348 I CA -0.369 60.875 61.300 -0.092 0.000 2.038 348 I CB -2.140 35.813 38.000 -0.077 0.000 3.502 348 I HN 0.474 nan 8.210 nan 0.000 0.169 349 P HA 0.493 nan 4.420 nan 0.000 0.275 349 P C -0.251 177.119 177.300 0.117 0.000 1.228 349 P CA 0.030 63.166 63.100 0.061 0.000 0.786 349 P CB 1.866 33.611 31.700 0.076 0.000 0.927 350 A N 2.846 125.744 122.820 0.130 0.000 2.422 350 A HA 0.649 4.978 4.320 0.016 0.000 0.302 350 A C -1.640 176.069 177.584 0.208 0.000 1.041 350 A CA -0.631 51.508 52.037 0.170 0.000 0.708 350 A CB 1.178 20.274 19.000 0.160 0.000 1.257 350 A HN 0.493 nan 8.150 nan 0.000 0.414 351 L N 2.385 123.748 121.223 0.234 0.000 2.381 351 L HA 0.849 5.198 4.340 0.016 0.000 0.274 351 L C -1.618 175.408 176.870 0.260 0.000 0.988 351 L CA -0.634 54.369 54.840 0.272 0.000 0.824 351 L CB 1.704 43.952 42.059 0.314 0.000 1.263 351 L HN 0.714 nan 8.230 nan 0.000 0.410 352 L N 4.391 125.770 121.223 0.259 0.000 2.409 352 L HA 0.597 4.946 4.340 0.016 0.000 0.272 352 L C -1.044 175.944 176.870 0.197 0.000 0.980 352 L CA -0.509 54.470 54.840 0.232 0.000 0.826 352 L CB 1.563 43.769 42.059 0.245 0.000 1.268 352 L HN 0.652 nan 8.230 nan 0.000 0.407 353 K N 3.013 123.516 120.400 0.170 0.000 2.262 353 K HA 0.549 4.879 4.320 0.016 0.000 0.282 353 K C -0.107 176.558 176.600 0.108 0.000 1.066 353 K CA -0.129 56.231 56.287 0.122 0.000 0.901 353 K CB 0.749 33.314 32.500 0.108 0.000 1.089 353 K HN 0.771 nan 8.250 nan 0.000 0.476 354 T N 0.163 114.767 114.554 0.083 0.000 2.824 354 T HA 0.094 4.453 4.350 0.016 0.000 0.277 354 T C 1.066 175.796 174.700 0.050 0.000 0.975 354 T CA -0.170 61.975 62.100 0.074 0.000 0.966 354 T CB 0.821 69.723 68.868 0.057 0.000 1.054 354 T HN 0.703 nan 8.240 nan 0.000 0.533 355 D N 0.119 120.546 120.400 0.045 0.000 2.221 355 D HA -0.156 4.493 4.640 0.016 0.000 0.204 355 D C 1.300 177.608 176.300 0.013 0.000 0.982 355 D CA 1.014 55.033 54.000 0.031 0.000 0.857 355 D CB -0.090 40.726 40.800 0.027 0.000 0.934 355 D HN 0.457 nan 8.370 nan 0.000 0.475 356 K N -0.321 120.082 120.400 0.005 0.000 2.459 356 K HA 0.120 4.450 4.320 0.016 0.000 0.193 356 K C 1.479 178.068 176.600 -0.017 0.000 1.030 356 K CA 0.734 57.015 56.287 -0.010 0.000 1.026 356 K CB 0.509 32.998 32.500 -0.018 0.000 0.809 356 K HN 0.442 nan 8.250 nan 0.000 0.504 357 G N 1.469 110.263 108.800 -0.009 0.000 2.175 357 G HA2 -0.241 3.728 3.960 0.016 0.000 0.244 357 G HA3 -0.241 3.728 3.960 0.016 0.000 0.244 357 G C 0.299 175.174 174.900 -0.041 0.000 0.982 357 G CA 0.465 45.553 45.100 -0.021 0.000 0.641 357 G HN 0.283 nan 8.290 nan 0.000 0.527 358 T N 1.343 115.875 114.554 -0.037 0.000 2.918 358 T HA 0.518 4.877 4.350 0.016 0.000 0.302 358 T C 0.621 175.297 174.700 -0.039 0.000 1.045 358 T CA 0.098 62.159 62.100 -0.064 0.000 1.114 358 T CB 1.524 70.370 68.868 -0.037 0.000 0.965 358 T HN 0.311 nan 8.240 nan 0.000 0.540 359 L N 3.197 124.354 121.223 -0.110 0.000 2.282 359 L HA 0.504 4.853 4.340 0.016 0.000 0.288 359 L C -0.185 176.744 176.870 0.098 0.000 1.033 359 L CA -0.613 54.216 54.840 -0.018 0.000 0.807 359 L CB 0.889 42.870 42.059 -0.130 0.000 1.209 359 L HN 0.510 nan 8.230 nan 0.000 0.423 360 I N 3.348 124.052 120.570 0.223 0.000 2.339 360 I HA 0.430 4.609 4.170 0.016 0.000 0.290 360 I C 0.159 176.490 176.117 0.356 0.000 0.994 360 I CA -0.335 61.151 61.300 0.309 0.000 1.191 360 I CB 1.768 39.949 38.000 0.302 0.000 1.343 360 I HN 0.599 nan 8.210 nan 0.000 0.458 361 A N 5.300 128.361 122.820 0.401 0.000 2.258 361 A HA 0.786 5.115 4.320 0.016 0.000 0.316 361 A C 0.115 177.907 177.584 0.347 0.000 1.279 361 A CA -0.405 51.816 52.037 0.307 0.000 0.876 361 A CB 0.806 19.827 19.000 0.035 0.000 1.170 361 A HN 0.808 nan 8.150 nan 0.000 0.520 362 G N 0.391 109.330 108.800 0.232 0.000 2.454 362 G HA2 0.849 4.819 3.960 0.016 0.000 0.329 362 G HA3 0.849 4.819 3.960 0.016 0.000 0.329 362 G C -0.424 174.406 174.900 -0.118 0.000 1.177 362 G CA -0.071 45.073 45.100 0.073 0.000 0.951 362 G HN 1.801 nan 8.290 nan 0.000 0.485 363 A N 0.692 123.314 122.820 -0.330 0.000 2.586 363 A HA 0.608 4.938 4.320 0.016 0.000 0.291 363 A C -1.697 175.703 177.584 -0.306 0.000 1.062 363 A CA -0.752 51.037 52.037 -0.412 0.000 0.666 363 A CB 1.226 19.685 19.000 -0.902 0.000 1.281 363 A HN 0.512 nan 8.150 nan 0.000 0.421 364 D N 1.424 121.693 120.400 -0.219 0.000 2.348 364 D HA 0.387 5.037 4.640 0.016 0.000 0.253 364 D C -0.156 176.012 176.300 -0.220 0.000 1.161 364 D CA 0.666 54.546 54.000 -0.200 0.000 0.876 364 D CB 1.161 41.858 40.800 -0.172 0.000 1.160 364 D HN 0.509 nan 8.370 nan 0.000 0.459 365 E N 2.795 122.839 120.200 -0.261 0.000 2.028 365 E HA 0.158 4.517 4.350 0.016 0.000 0.266 365 E C -0.545 175.795 176.600 -0.433 0.000 0.962 365 E CA -0.724 55.405 56.400 -0.452 0.000 0.784 365 E CB 0.324 29.877 29.700 -0.245 0.000 1.114 365 E HN 0.230 nan 8.360 nan 0.000 0.414 366 R N 4.251 124.444 120.500 -0.511 0.000 2.391 366 R HA 0.189 4.539 4.340 0.016 0.000 0.310 366 R C 1.111 177.168 176.300 -0.404 0.000 1.174 366 R CA -0.251 55.603 56.100 -0.409 0.000 1.118 366 R CB 0.736 30.809 30.300 -0.378 0.000 1.134 366 R HN 0.513 nan 8.270 nan 0.000 0.524 367 R N 2.413 122.714 120.500 -0.332 0.000 2.073 367 R HA -0.084 4.265 4.340 0.016 0.000 0.234 367 R C 1.214 177.380 176.300 -0.224 0.000 1.134 367 R CA 1.557 57.505 56.100 -0.254 0.000 0.952 367 R CB 0.115 30.311 30.300 -0.173 0.000 0.850 367 R HN 0.478 nan 8.270 nan 0.000 0.433 368 L N -0.996 120.064 121.223 -0.272 0.000 2.416 368 L HA 0.130 4.479 4.340 0.016 0.000 0.216 368 L C 0.023 176.841 176.870 -0.086 0.000 1.098 368 L CA 0.126 54.870 54.840 -0.160 0.000 0.840 368 L CB -0.014 42.003 42.059 -0.070 0.000 0.981 368 L HN 0.466 nan 8.230 nan 0.000 0.462 369 H N -6.613 112.370 119.070 -0.146 0.000 2.864 369 H HA 0.177 4.742 4.556 0.015 0.000 0.265 369 H C -0.212 174.976 175.328 -0.233 0.000 1.452 369 H CA -0.528 55.420 56.048 -0.168 0.000 1.153 369 H CB 0.049 29.723 29.762 -0.146 0.000 1.792 369 H HN -0.268 nan 8.280 nan 0.000 0.472 370 S N -0.397 115.288 115.700 -0.026 0.000 2.575 370 S HA 0.187 4.666 4.470 0.016 0.000 0.215 370 S C 0.296 174.777 174.600 -0.198 0.000 0.966 370 S CA 0.296 58.406 58.200 -0.149 0.000 0.911 370 S CB -0.033 63.066 63.200 -0.168 0.000 0.780 370 S HN 0.535 nan 8.310 nan 0.000 0.514 371 S N 2.170 117.787 115.700 -0.138 0.000 2.614 371 S HA 0.152 4.632 4.470 0.016 0.000 0.265 371 S C 0.138 174.276 174.600 -0.770 0.000 1.303 371 S CA -0.521 57.277 58.200 -0.670 0.000 1.000 371 S CB 0.358 62.742 63.200 -1.361 0.000 0.935 371 S HN 0.214 nan 8.310 nan 0.000 0.551 372 D N 1.644 121.564 120.400 -0.801 0.000 2.977 372 D HA 0.279 4.929 4.640 0.016 0.000 0.241 372 D C -0.277 176.054 176.300 0.052 0.000 1.206 372 D CA 0.216 54.062 54.000 -0.258 0.000 0.902 372 D CB -0.606 40.191 40.800 -0.005 0.000 1.131 372 D HN 0.489 nan 8.370 nan 0.000 0.447 373 W N -1.850 119.502 121.300 0.086 0.000 2.799 373 W HA 0.584 5.254 4.660 0.017 0.000 0.416 373 W C 0.266 176.821 176.519 0.060 0.000 1.108 373 W CA -0.649 56.739 57.345 0.071 0.000 1.169 373 W CB 0.215 29.719 29.460 0.073 0.000 1.471 373 W HN 0.172 nan 8.180 nan 0.000 0.586 374 G N 0.529 109.561 108.800 0.387 0.000 2.512 374 G HA2 0.039 4.008 3.960 0.016 0.000 0.210 374 G HA3 0.039 4.008 3.960 0.016 0.000 0.210 374 G C -1.306 173.614 174.900 0.033 0.000 1.295 374 G CA -0.139 45.068 45.100 0.178 0.000 0.934 374 G HN 1.119 nan 8.290 nan 0.000 0.554 375 D N 0.970 121.337 120.400 -0.055 0.000 2.393 375 D HA 0.525 5.174 4.640 0.016 0.000 0.232 375 D C 0.348 176.576 176.300 -0.120 0.000 1.192 375 D CA -0.073 53.894 54.000 -0.056 0.000 0.882 375 D CB -0.336 40.432 40.800 -0.053 0.000 1.038 375 D HN 0.577 nan 8.370 nan 0.000 0.499 376 I N 2.806 123.323 120.570 -0.090 0.000 2.466 376 I HA 0.474 4.654 4.170 0.016 0.000 0.289 376 I C 0.720 176.771 176.117 -0.110 0.000 1.026 376 I CA -1.105 60.116 61.300 -0.132 0.000 1.078 376 I CB 2.330 40.254 38.000 -0.126 0.000 1.249 376 I HN 0.333 nan 8.210 nan 0.000 0.429 377 G N 6.521 115.238 108.800 -0.139 0.000 2.417 377 G HA2 0.625 4.594 3.960 0.016 0.000 0.334 377 G HA3 0.625 4.594 3.960 0.016 0.000 0.334 377 G C -0.463 174.320 174.900 -0.195 0.000 1.150 377 G CA -0.693 44.326 45.100 -0.134 0.000 0.923 377 G HN 0.333 nan 8.290 nan 0.000 0.485 378 M N 2.086 121.530 119.600 -0.260 0.000 2.084 378 M HA 0.331 4.821 4.480 0.016 0.000 0.351 378 M C 0.080 176.205 176.300 -0.292 0.000 1.240 378 M CA -0.583 54.503 55.300 -0.357 0.000 1.083 378 M CB 0.446 32.667 32.600 -0.633 0.000 1.593 378 M HN 0.406 nan 8.290 nan 0.000 0.463 379 V N 2.926 122.694 119.914 -0.243 0.000 3.001 379 V HA 0.951 5.080 4.120 0.016 0.000 0.314 379 V C -0.782 175.259 176.094 -0.090 0.000 1.099 379 V CA -1.019 61.195 62.300 -0.144 0.000 0.989 379 V CB 2.406 34.213 31.823 -0.027 0.000 1.040 379 V HN 0.816 nan 8.190 nan 0.000 0.434 380 I N -0.330 120.278 120.570 0.063 0.000 2.994 380 I HA 0.866 5.045 4.170 0.016 0.000 0.306 380 I C -0.555 175.752 176.117 0.316 0.000 1.195 380 I CA -1.005 60.434 61.300 0.231 0.000 1.001 380 I CB 2.446 40.566 38.000 0.201 0.000 1.244 380 I HN 0.761 nan 8.210 nan 0.000 0.437 381 R N 2.300 123.000 120.500 0.333 0.000 2.807 381 R HA 0.751 5.101 4.340 0.016 0.000 0.276 381 R C -1.079 175.448 176.300 0.377 0.000 0.979 381 R CA -1.065 55.183 56.100 0.248 0.000 0.928 381 R CB 2.574 32.882 30.300 0.012 0.000 1.191 381 R HN 0.618 nan 8.270 nan 0.000 0.471 382 R N 0.251 120.929 120.500 0.297 0.000 2.637 382 R HA 0.401 4.750 4.340 0.016 0.000 0.291 382 R C -0.820 175.414 176.300 -0.109 0.000 0.963 382 R CA -0.604 55.585 56.100 0.148 0.000 0.901 382 R CB 2.270 32.619 30.300 0.082 0.000 1.160 382 R HN 0.404 nan 8.270 nan 0.000 0.457 383 S N 1.005 116.404 115.700 -0.502 0.000 2.519 383 S HA 0.202 4.682 4.470 0.016 0.000 0.309 383 S C -0.042 174.270 174.600 -0.481 0.000 1.100 383 S CA -0.660 57.030 58.200 -0.850 0.000 1.059 383 S CB 1.212 63.266 63.200 -1.911 0.000 1.008 383 S HN 0.701 nan 8.310 nan 0.000 0.478 384 E N 2.005 121.998 120.200 -0.345 0.000 2.481 384 E HA 0.079 4.439 4.350 0.016 0.000 0.198 384 E C -0.492 175.984 176.600 -0.205 0.000 1.027 384 E CA 0.084 56.354 56.400 -0.217 0.000 0.900 384 E CB 0.321 29.934 29.700 -0.144 0.000 0.993 384 E HN 0.731 nan 8.360 nan 0.000 0.482 385 D N -0.562 119.673 120.400 -0.274 0.000 2.804 385 D HA 0.060 4.709 4.640 0.016 0.000 0.308 385 D C -0.039 176.130 176.300 -0.217 0.000 1.371 385 D CA -0.740 53.136 54.000 -0.206 0.000 0.823 385 D CB -0.221 40.475 40.800 -0.174 0.000 1.126 385 D HN -0.171 nan 8.370 nan 0.000 0.467 386 N N 0.468 119.020 118.700 -0.246 0.000 2.747 386 N HA -0.171 4.579 4.740 0.016 0.000 0.249 386 N C 1.091 176.477 175.510 -0.207 0.000 1.107 386 N CA 1.646 54.590 53.050 -0.177 0.000 0.707 386 N CB -1.216 37.229 38.487 -0.071 0.000 1.054 386 N HN 0.797 nan 8.380 nan 0.000 0.555 387 G N -1.793 106.694 108.800 -0.522 0.000 2.195 387 G HA2 -0.315 3.655 3.960 0.016 0.000 0.224 387 G HA3 -0.315 3.655 3.960 0.016 0.000 0.224 387 G C 0.996 175.735 174.900 -0.268 0.000 0.990 387 G CA 0.627 45.337 45.100 -0.650 0.000 0.639 387 G HN 0.520 nan 8.290 nan 0.000 0.514 388 K N 0.219 120.486 120.400 -0.222 0.000 2.025 388 K HA 0.117 4.447 4.320 0.016 0.000 0.207 388 K C 1.476 178.030 176.600 -0.075 0.000 1.049 388 K CA 1.651 57.898 56.287 -0.066 0.000 0.933 388 K CB -0.135 32.328 32.500 -0.063 0.000 0.714 388 K HN 0.651 nan 8.250 nan 0.000 0.438 389 T N -2.286 112.107 114.554 -0.268 0.000 2.916 389 T HA 0.515 4.874 4.350 0.016 0.000 0.292 389 T C -1.440 172.992 174.700 -0.447 0.000 1.055 389 T CA -0.969 61.028 62.100 -0.172 0.000 1.009 389 T CB 1.299 70.103 68.868 -0.107 0.000 1.118 389 T HN 0.144 nan 8.240 nan 0.000 0.497 390 W N 0.085 121.307 121.300 -0.130 0.000 2.915 390 W HA 0.671 5.338 4.660 0.011 0.000 0.337 390 W C 0.577 177.029 176.519 -0.111 0.000 1.102 390 W CA -0.703 56.552 57.345 -0.149 0.000 1.224 390 W CB 2.049 31.378 29.460 -0.219 0.000 1.416 390 W HN 1.184 nan 8.180 nan 0.000 0.503 391 G N 0.682 109.553 108.800 0.117 0.000 2.508 391 G HA2 0.224 4.193 3.960 0.016 0.000 0.278 391 G HA3 0.224 4.193 3.960 0.016 0.000 0.278 391 G C -0.505 174.440 174.900 0.074 0.000 1.389 391 G CA -0.547 44.593 45.100 0.067 0.000 1.050 391 G HN 0.360 nan 8.290 nan 0.000 0.522 392 D N -0.076 120.361 120.400 0.062 0.000 2.372 392 D HA 0.202 4.852 4.640 0.016 0.000 0.243 392 D C 0.691 177.041 176.300 0.083 0.000 1.121 392 D CA 0.226 54.261 54.000 0.059 0.000 0.898 392 D CB 0.670 41.502 40.800 0.054 0.000 1.202 392 D HN 0.159 nan 8.370 nan 0.000 0.428 393 R N 0.428 120.977 120.500 0.082 0.000 2.538 393 R HA 0.217 4.566 4.340 0.016 0.000 0.282 393 R C -0.586 175.788 176.300 0.122 0.000 1.009 393 R CA 0.005 56.184 56.100 0.131 0.000 1.063 393 R CB 0.394 30.789 30.300 0.158 0.000 0.945 393 R HN 0.131 nan 8.270 nan 0.000 0.414 394 V N 3.319 123.317 119.914 0.140 0.000 2.378 394 V HA 0.143 4.273 4.120 0.016 0.000 0.288 394 V C 0.019 176.143 176.094 0.051 0.000 1.016 394 V CA -0.649 61.726 62.300 0.125 0.000 0.840 394 V CB 1.955 33.907 31.823 0.216 0.000 0.994 394 V HN 0.762 nan 8.190 nan 0.000 0.431 395 T N 6.502 121.069 114.554 0.021 0.000 2.749 395 T HA 0.402 4.762 4.350 0.016 0.000 0.295 395 T C 1.356 176.004 174.700 -0.087 0.000 0.936 395 T CA -0.011 62.063 62.100 -0.043 0.000 1.060 395 T CB 0.830 69.686 68.868 -0.020 0.000 0.904 395 T HN 0.430 nan 8.240 nan 0.000 0.500 396 I N 2.077 122.505 120.570 -0.237 0.000 2.277 396 I HA 0.017 4.196 4.170 0.016 0.000 0.243 396 I C 0.828 176.947 176.117 0.002 0.000 1.094 396 I CA 0.839 61.961 61.300 -0.297 0.000 1.393 396 I CB 0.225 37.816 38.000 -0.682 0.000 1.078 396 I HN 0.512 nan 8.210 nan 0.000 0.417 397 T N 0.739 115.257 114.554 -0.060 0.000 3.105 397 T HA 0.303 4.663 4.350 0.016 0.000 0.321 397 T C -0.947 173.767 174.700 0.023 0.000 1.135 397 T CA -0.603 61.550 62.100 0.088 0.000 1.053 397 T CB 1.921 70.864 68.868 0.125 0.000 1.133 397 T HN -0.027 nan 8.240 nan 0.000 0.463 398 N N 2.973 121.729 118.700 0.094 0.000 2.594 398 N HA 0.311 5.060 4.740 0.016 0.000 0.280 398 N C -1.008 174.579 175.510 0.128 0.000 1.156 398 N CA -0.421 52.668 53.050 0.064 0.000 0.831 398 N CB 0.920 39.419 38.487 0.020 0.000 1.379 398 N HN 0.552 nan 8.380 nan 0.000 0.536 399 L N 2.865 124.183 121.223 0.158 0.000 2.426 399 L HA 0.328 4.678 4.340 0.016 0.000 0.271 399 L C 1.445 178.435 176.870 0.200 0.000 1.169 399 L CA -0.593 54.379 54.840 0.221 0.000 0.836 399 L CB 0.441 42.643 42.059 0.237 0.000 1.112 399 L HN 0.385 nan 8.230 nan 0.000 0.465 400 R N 1.151 121.791 120.500 0.234 0.000 2.643 400 R HA 0.142 4.492 4.340 0.016 0.000 0.270 400 R C -0.638 175.836 176.300 0.290 0.000 1.061 400 R CA -0.852 55.383 56.100 0.225 0.000 1.107 400 R CB 0.316 30.750 30.300 0.222 0.000 0.999 400 R HN 0.622 nan 8.270 nan 0.000 0.460 401 D N 1.287 121.792 120.400 0.175 0.000 2.358 401 D HA -0.075 4.575 4.640 0.016 0.000 0.244 401 D C -0.493 175.772 176.300 -0.059 0.000 1.163 401 D CA -0.547 53.503 54.000 0.084 0.000 0.945 401 D CB 0.410 41.219 40.800 0.015 0.000 1.152 401 D HN 0.578 nan 8.370 nan 0.000 0.451 402 N N 1.085 119.517 118.700 -0.446 0.000 2.402 402 N HA 0.096 4.846 4.740 0.016 0.000 0.252 402 N C -1.726 173.525 175.510 -0.430 0.000 1.118 402 N CA -1.897 50.519 53.050 -1.056 0.000 0.945 402 N CB 0.863 38.653 38.487 -1.160 0.000 1.147 402 N HN 0.191 nan 8.380 nan 0.000 0.495 403 P HA -0.058 nan 4.420 nan 0.000 0.230 403 P C 0.247 177.484 177.300 -0.104 0.000 1.158 403 P CA 0.981 64.015 63.100 -0.109 0.000 0.769 403 P CB 0.456 32.138 31.700 -0.030 0.000 0.807 404 K N -0.688 119.624 120.400 -0.148 0.000 2.358 404 K HA 0.274 4.604 4.320 0.016 0.000 0.197 404 K C 0.945 177.483 176.600 -0.104 0.000 1.025 404 K CA -0.217 56.011 56.287 -0.098 0.000 1.104 404 K CB 0.442 32.899 32.500 -0.071 0.000 0.855 404 K HN 0.025 nan 8.250 nan 0.000 0.531 405 A N 1.896 124.629 122.820 -0.144 0.000 2.540 405 A HA 0.045 4.374 4.320 0.016 0.000 0.239 405 A C 1.457 179.002 177.584 -0.065 0.000 1.061 405 A CA 0.425 52.397 52.037 -0.109 0.000 0.758 405 A CB 0.277 19.204 19.000 -0.121 0.000 0.991 405 A HN 0.328 nan 8.150 nan 0.000 0.502 406 S N 0.703 116.373 115.700 -0.050 0.000 2.436 406 S HA -0.041 4.439 4.470 0.016 0.000 0.228 406 S C 0.384 174.967 174.600 -0.028 0.000 1.014 406 S CA 1.115 59.293 58.200 -0.036 0.000 0.950 406 S CB -0.028 63.152 63.200 -0.033 0.000 0.784 406 S HN 0.747 nan 8.310 nan 0.000 0.504 407 D N 1.625 122.009 120.400 -0.027 0.000 2.454 407 D HA 0.453 5.102 4.640 0.016 0.000 0.247 407 D C -2.315 173.990 176.300 0.008 0.000 1.129 407 D CA -2.495 51.499 54.000 -0.010 0.000 0.877 407 D CB 1.861 42.651 40.800 -0.016 0.000 1.082 407 D HN -0.065 nan 8.370 nan 0.000 0.537 408 P HA -0.132 nan 4.420 nan 0.000 0.219 408 P C 1.388 178.744 177.300 0.094 0.000 1.146 408 P CA 0.916 64.034 63.100 0.031 0.000 0.808 408 P CB 0.197 31.910 31.700 0.022 0.000 0.779 409 S N 0.001 115.782 115.700 0.135 0.000 2.442 409 S HA -0.132 4.347 4.470 0.016 0.000 0.236 409 S C 1.480 176.326 174.600 0.409 0.000 1.007 409 S CA 1.202 59.575 58.200 0.289 0.000 0.965 409 S CB -1.294 62.021 63.200 0.192 0.000 0.773 409 S HN 0.372 nan 8.310 nan 0.000 0.504 410 I N -2.911 117.783 120.570 0.207 0.000 3.817 410 I HA 0.604 4.783 4.170 0.016 0.000 0.325 410 I C 1.025 177.187 176.117 0.075 0.000 1.550 410 I CA -0.419 60.970 61.300 0.149 0.000 1.100 410 I CB 0.181 38.144 38.000 -0.061 0.000 1.216 410 I HN 0.142 nan 8.210 nan 0.000 0.481 411 G N 0.567 109.408 108.800 0.068 0.000 3.371 411 G HA2 0.279 4.248 3.960 0.016 0.000 0.248 411 G HA3 0.279 4.248 3.960 0.016 0.000 0.248 411 G C 0.057 174.948 174.900 -0.016 0.000 1.161 411 G CA 0.091 45.189 45.100 -0.004 0.000 0.796 411 G HN 0.347 nan 8.290 nan 0.000 0.539 412 S N 0.045 115.781 115.700 0.059 0.000 2.536 412 S HA 0.686 5.165 4.470 0.016 0.000 0.287 412 S C -2.933 171.760 174.600 0.155 0.000 1.101 412 S CA -1.348 56.910 58.200 0.095 0.000 0.950 412 S CB 2.205 65.457 63.200 0.087 0.000 1.056 412 S HN -0.098 nan 8.310 nan 0.000 0.481 413 P HA 0.127 nan 4.420 nan 0.000 0.266 413 P C -1.267 176.097 177.300 0.106 0.000 1.193 413 P CA -0.190 63.020 63.100 0.183 0.000 0.770 413 P CB 0.401 32.245 31.700 0.239 0.000 0.836 414 V N 3.549 123.505 119.914 0.070 0.000 2.588 414 V HA 0.347 4.476 4.120 0.016 0.000 0.304 414 V C -0.103 175.988 176.094 -0.004 0.000 1.042 414 V CA -0.451 61.905 62.300 0.094 0.000 0.877 414 V CB 1.773 33.741 31.823 0.242 0.000 0.996 414 V HN 0.485 nan 8.190 nan 0.000 0.425 415 N N 4.319 123.007 118.700 -0.021 0.000 2.314 415 N HA 0.868 5.617 4.740 0.016 0.000 0.304 415 N C -1.041 174.474 175.510 0.008 0.000 1.073 415 N CA -0.657 52.373 53.050 -0.033 0.000 0.822 415 N CB 2.313 40.759 38.487 -0.068 0.000 1.280 415 N HN 0.777 nan 8.380 nan 0.000 0.489 416 I N -2.577 118.033 120.570 0.067 0.000 2.841 416 I HA 0.569 4.749 4.170 0.016 0.000 0.298 416 I C -1.613 174.572 176.117 0.114 0.000 1.304 416 I CA -0.938 60.404 61.300 0.069 0.000 1.019 416 I CB 2.349 40.424 38.000 0.126 0.000 1.282 416 I HN 0.310 nan 8.210 nan 0.000 0.432 417 D N 4.087 124.536 120.400 0.081 0.000 4.736 417 D HA -0.100 4.550 4.640 0.016 0.000 0.234 417 D C -0.764 175.633 176.300 0.161 0.000 1.210 417 D CA 1.239 55.318 54.000 0.132 0.000 1.126 417 D CB -0.261 40.662 40.800 0.205 0.000 0.669 417 D HN 0.883 nan 8.370 nan 0.000 0.319 418 M N -1.120 118.558 119.600 0.131 0.000 2.537 418 M HA 0.762 5.251 4.480 0.016 0.000 0.324 418 M C -0.868 175.534 176.300 0.170 0.000 1.187 418 M CA -0.890 54.514 55.300 0.174 0.000 0.993 418 M CB 2.203 34.876 32.600 0.121 0.000 1.666 418 M HN -0.014 nan 8.290 nan 0.000 0.461 419 V N 3.606 123.629 119.914 0.182 0.000 2.495 419 V HA 0.522 4.651 4.120 0.016 0.000 0.298 419 V C -0.307 175.921 176.094 0.223 0.000 1.031 419 V CA -0.660 61.749 62.300 0.182 0.000 0.871 419 V CB 1.684 33.597 31.823 0.150 0.000 0.988 419 V HN 0.809 nan 8.190 nan 0.000 0.432 420 L N 4.913 126.281 121.223 0.241 0.000 2.334 420 L HA 0.856 5.206 4.340 0.016 0.000 0.275 420 L C -0.505 176.549 176.870 0.308 0.000 1.036 420 L CA -0.705 54.315 54.840 0.299 0.000 0.807 420 L CB 1.954 44.187 42.059 0.289 0.000 1.231 420 L HN 0.469 nan 8.230 nan 0.000 0.438 421 V N 2.200 122.339 119.914 0.376 0.000 3.098 421 V HA 0.302 4.431 4.120 0.016 0.000 0.294 421 V C -1.613 174.740 176.094 0.431 0.000 1.351 421 V CA -0.390 62.127 62.300 0.362 0.000 0.999 421 V CB 2.456 34.480 31.823 0.335 0.000 1.104 421 V HN 0.881 nan 8.190 nan 0.000 0.438 422 Q N 3.250 123.254 119.800 0.339 0.000 2.312 422 Q HA 0.397 4.747 4.340 0.016 0.000 0.263 422 Q C -1.083 175.104 176.000 0.311 0.000 0.995 422 Q CA -0.658 55.333 55.803 0.313 0.000 0.853 422 Q CB 1.795 30.651 28.738 0.198 0.000 1.300 422 Q HN 0.853 nan 8.270 nan 0.000 0.448 423 D N 4.562 125.176 120.400 0.357 0.000 2.343 423 D HA 0.103 4.753 4.640 0.016 0.000 0.255 423 D C -1.783 174.627 176.300 0.183 0.000 1.187 423 D CA -1.748 52.433 54.000 0.302 0.000 0.875 423 D CB 1.600 42.633 40.800 0.387 0.000 1.136 423 D HN 0.416 nan 8.370 nan 0.000 0.469 424 P HA -0.016 nan 4.420 nan 0.000 0.229 424 P C 0.803 178.144 177.300 0.067 0.000 1.160 424 P CA 0.617 63.778 63.100 0.103 0.000 0.777 424 P CB 0.700 32.459 31.700 0.098 0.000 0.814 425 E N -0.413 119.827 120.200 0.067 0.000 2.057 425 E HA -0.041 4.318 4.350 0.016 0.000 0.190 425 E C 1.939 178.501 176.600 -0.064 0.000 0.969 425 E CA 1.912 58.310 56.400 -0.004 0.000 0.812 425 E CB -0.892 28.797 29.700 -0.017 0.000 0.777 425 E HN 0.315 nan 8.360 nan 0.000 0.455 426 T N -1.192 113.309 114.554 -0.089 0.000 3.067 426 T HA 0.037 4.396 4.350 0.016 0.000 0.261 426 T C 0.862 175.533 174.700 -0.048 0.000 1.110 426 T CA 0.408 62.445 62.100 -0.105 0.000 1.113 426 T CB 0.214 69.004 68.868 -0.129 0.000 0.917 426 T HN -0.082 nan 8.240 nan 0.000 0.499 427 K N -0.334 120.065 120.400 -0.002 0.000 3.547 427 K HA -0.164 4.166 4.320 0.016 0.000 0.309 427 K C 0.364 176.947 176.600 -0.029 0.000 1.324 427 K CA 0.855 57.142 56.287 -0.000 0.000 0.988 427 K CB -1.884 30.603 32.500 -0.021 0.000 1.261 427 K HN 0.672 nan 8.250 nan 0.000 0.444 428 R N 1.388 121.854 120.500 -0.057 0.000 2.522 428 R HA 0.261 4.611 4.340 0.016 0.000 0.284 428 R C 0.110 176.267 176.300 -0.238 0.000 1.032 428 R CA 0.140 56.110 56.100 -0.216 0.000 1.049 428 R CB 0.266 30.338 30.300 -0.380 0.000 0.956 428 R HN 0.129 nan 8.270 nan 0.000 0.422 429 I N 5.594 126.003 120.570 -0.267 0.000 2.359 429 I HA 0.259 4.438 4.170 0.016 0.000 0.294 429 I C -0.643 175.415 176.117 -0.099 0.000 0.987 429 I CA -0.529 60.728 61.300 -0.071 0.000 1.225 429 I CB 1.069 39.058 38.000 -0.018 0.000 1.366 429 I HN 0.470 nan 8.210 nan 0.000 0.466 430 F N 3.685 123.860 119.950 0.373 0.000 2.480 430 F HA 0.463 4.998 4.527 0.013 0.000 0.329 430 F C 0.490 176.564 175.800 0.457 0.000 1.091 430 F CA -0.646 57.621 58.000 0.444 0.000 0.972 430 F CB 1.899 41.121 39.000 0.370 0.000 1.150 430 F HN 0.279 nan 8.300 nan 0.000 0.467 431 S N 4.214 120.302 115.700 0.646 0.000 2.596 431 S HA 0.721 5.200 4.470 0.016 0.000 0.318 431 S C -0.953 173.889 174.600 0.404 0.000 1.097 431 S CA -0.438 58.029 58.200 0.445 0.000 1.080 431 S CB 0.178 63.512 63.200 0.224 0.000 0.991 431 S HN 0.526 nan 8.310 nan 0.000 0.471 432 I N 6.194 126.918 120.570 0.257 0.000 2.433 432 I HA 0.560 4.739 4.170 0.016 0.000 0.292 432 I C -1.012 175.146 176.117 0.068 0.000 1.001 432 I CA -0.910 60.381 61.300 -0.015 0.000 1.119 432 I CB 1.540 39.436 38.000 -0.173 0.000 1.289 432 I HN 0.779 nan 8.210 nan 0.000 0.438 433 Y N 2.562 122.859 120.300 -0.005 0.000 2.670 433 Y HA 0.562 5.120 4.550 0.012 0.000 0.334 433 Y C -1.313 174.527 175.900 -0.100 0.000 1.185 433 Y CA -1.582 56.503 58.100 -0.026 0.000 1.053 433 Y CB 0.445 38.898 38.460 -0.011 0.000 1.298 433 Y HN 0.307 nan 8.280 nan 0.000 0.459 434 D N 2.250 122.674 120.400 0.040 0.000 2.313 434 D HA 0.349 4.998 4.640 0.016 0.000 0.247 434 D C -0.595 175.511 176.300 -0.323 0.000 1.094 434 D CA 0.038 53.916 54.000 -0.203 0.000 0.925 434 D CB 1.340 42.070 40.800 -0.116 0.000 1.188 434 D HN 0.621 nan 8.370 nan 0.000 0.430 435 M N 1.668 120.862 119.600 -0.678 0.000 2.386 435 M HA 0.438 4.927 4.480 0.016 0.000 0.293 435 M C -2.085 173.748 176.300 -0.779 0.000 1.120 435 M CA -0.513 54.297 55.300 -0.817 0.000 0.909 435 M CB 1.371 32.993 32.600 -1.631 0.000 1.661 435 M HN 0.280 nan 8.290 nan 0.000 0.452 436 F N 4.383 124.226 119.950 -0.178 0.000 2.576 436 F HA 0.711 5.246 4.527 0.013 0.000 0.313 436 F C -2.056 173.702 175.800 -0.070 0.000 1.078 436 F CA -1.440 56.551 58.000 -0.016 0.000 0.921 436 F CB 1.527 40.552 39.000 0.041 0.000 1.232 436 F HN 0.379 nan 8.300 nan 0.000 0.459 437 P HA -0.008 nan 4.420 nan 0.000 0.274 437 P C -0.552 176.879 177.300 0.218 0.000 1.260 437 P CA -0.400 62.818 63.100 0.196 0.000 0.793 437 P CB 0.530 32.388 31.700 0.263 0.000 1.048 438 E N -0.184 120.159 120.200 0.239 0.000 2.608 438 E HA 0.234 4.593 4.350 0.016 0.000 0.259 438 E C 0.282 176.949 176.600 0.112 0.000 0.951 438 E CA 0.630 57.138 56.400 0.180 0.000 0.945 438 E CB -0.494 29.314 29.700 0.180 0.000 0.916 438 E HN 0.699 nan 8.360 nan 0.000 0.477 439 G N 3.698 112.537 108.800 0.066 0.000 2.350 439 G HA2 -0.085 3.885 3.960 0.016 0.000 0.276 439 G HA3 -0.085 3.885 3.960 0.016 0.000 0.276 439 G C -0.991 173.855 174.900 -0.090 0.000 1.313 439 G CA -0.429 44.660 45.100 -0.017 0.000 0.903 439 G HN 0.465 nan 8.290 nan 0.000 0.490 440 K N 1.041 121.291 120.400 -0.251 0.000 3.192 440 K HA 0.448 4.778 4.320 0.016 0.000 0.269 440 K C 1.416 177.816 176.600 -0.333 0.000 1.270 440 K CA 1.090 57.025 56.287 -0.587 0.000 1.249 440 K CB -0.904 31.127 32.500 -0.781 0.000 1.528 440 K HN 1.798 nan 8.250 nan 0.000 0.360 441 G N 1.924 110.644 108.800 -0.132 0.000 2.622 441 G HA2 -0.401 3.568 3.960 0.016 0.000 0.307 441 G HA3 -0.401 3.568 3.960 0.016 0.000 0.307 441 G C 0.762 175.035 174.900 -1.044 0.000 1.226 441 G CA 0.322 45.176 45.100 -0.409 0.000 0.997 441 G HN 0.496 nan 8.290 nan 0.000 0.551 442 I N 0.042 119.827 120.570 -1.310 0.000 2.423 442 I HA -0.067 4.112 4.170 0.016 0.000 0.254 442 I C 2.371 178.105 176.117 -0.638 0.000 1.151 442 I CA 1.982 62.623 61.300 -1.100 0.000 1.421 442 I CB -0.166 37.291 38.000 -0.906 0.000 1.079 442 I HN 0.363 nan 8.210 nan 0.000 0.431 443 F N 0.293 120.061 119.950 -0.303 0.000 2.748 443 F HA 0.127 4.663 4.527 0.016 0.000 0.299 443 F C 2.263 177.940 175.800 -0.205 0.000 1.154 443 F CA 0.677 58.545 58.000 -0.219 0.000 1.446 443 F CB -0.721 38.099 39.000 -0.301 0.000 1.112 443 F HN 0.032 nan 8.300 nan 0.000 0.584 444 G N -0.530 108.203 108.800 -0.111 0.000 2.985 444 G HA2 0.080 4.049 3.960 0.016 0.000 0.209 444 G HA3 0.080 4.049 3.960 0.016 0.000 0.209 444 G C 0.808 175.706 174.900 -0.004 0.000 1.165 444 G CA -0.283 44.780 45.100 -0.062 0.000 0.776 444 G HN 0.101 nan 8.290 nan 0.000 0.541 445 M N 2.244 121.840 119.600 -0.007 0.000 2.249 445 M HA 0.135 4.624 4.480 0.016 0.000 0.340 445 M C 0.970 177.280 176.300 0.017 0.000 1.166 445 M CA -0.130 55.194 55.300 0.041 0.000 1.115 445 M CB 0.783 33.408 32.600 0.041 0.000 1.606 445 M HN 0.201 nan 8.290 nan 0.000 0.448 446 S N 1.298 117.010 115.700 0.020 0.000 2.568 446 S HA 0.046 4.526 4.470 0.016 0.000 0.282 446 S C 1.103 175.691 174.600 -0.019 0.000 1.338 446 S CA -0.286 57.914 58.200 -0.001 0.000 1.045 446 S CB 0.728 63.924 63.200 -0.006 0.000 0.873 446 S HN 0.806 nan 8.310 nan 0.000 0.516 447 S N 1.381 117.070 115.700 -0.017 0.000 2.428 447 S HA -0.011 4.468 4.470 0.016 0.000 0.230 447 S C 0.591 175.178 174.600 -0.022 0.000 1.014 447 S CA 0.293 58.481 58.200 -0.019 0.000 0.957 447 S CB -0.370 62.825 63.200 -0.009 0.000 0.784 447 S HN 0.771 nan 8.310 nan 0.000 0.499 448 Q N 1.142 120.929 119.800 -0.022 0.000 2.301 448 Q HA 0.419 4.769 4.340 0.016 0.000 0.267 448 Q C -0.863 175.125 176.000 -0.019 0.000 1.035 448 Q CA -0.631 55.161 55.803 -0.018 0.000 0.856 448 Q CB 1.874 30.601 28.738 -0.018 0.000 1.337 448 Q HN 0.362 nan 8.270 nan 0.000 0.450 449 K N 1.483 121.880 120.400 -0.006 0.000 2.484 449 K HA -0.022 4.307 4.320 0.016 0.000 0.280 449 K C -0.666 175.932 176.600 -0.004 0.000 1.013 449 K CA 0.650 56.938 56.287 0.002 0.000 1.029 449 K CB 0.423 32.937 32.500 0.023 0.000 0.902 449 K HN 0.393 nan 8.250 nan 0.000 0.481 450 E N 4.064 124.268 120.200 0.007 0.000 2.114 450 E HA 0.075 4.434 4.350 0.016 0.000 0.266 450 E C -0.928 175.745 176.600 0.123 0.000 0.896 450 E CA -0.756 55.659 56.400 0.025 0.000 0.750 450 E CB 1.271 30.970 29.700 -0.002 0.000 1.121 450 E HN 0.516 nan 8.360 nan 0.000 0.413 451 E N 1.549 121.855 120.200 0.176 0.000 2.465 451 E HA -0.051 4.308 4.350 0.016 0.000 0.260 451 E C 0.299 177.008 176.600 0.181 0.000 0.980 451 E CA 0.156 56.663 56.400 0.177 0.000 0.927 451 E CB 1.243 31.055 29.700 0.187 0.000 0.934 451 E HN 0.669 nan 8.360 nan 0.000 0.459 452 A N 3.993 126.848 122.820 0.058 0.000 2.140 452 A HA 0.110 4.439 4.320 0.016 0.000 0.209 452 A C -0.128 177.171 177.584 -0.476 0.000 1.181 452 A CA 0.532 52.473 52.037 -0.160 0.000 0.824 452 A CB 0.350 19.212 19.000 -0.230 0.000 0.879 452 A HN 0.515 nan 8.150 nan 0.000 0.480 453 Y N -1.326 119.040 120.300 0.109 0.000 2.581 453 Y HA 0.648 5.207 4.550 0.015 0.000 0.345 453 Y C -0.162 175.776 175.900 0.064 0.000 1.036 453 Y CA -1.039 57.110 58.100 0.082 0.000 1.042 453 Y CB 1.719 40.214 38.460 0.058 0.000 1.289 453 Y HN 0.009 nan 8.280 nan 0.000 0.471 454 K N 1.620 122.156 120.400 0.228 0.000 2.468 454 K HA 0.422 4.752 4.320 0.016 0.000 0.252 454 K C -1.593 175.076 176.600 0.116 0.000 0.932 454 K CA -0.954 55.423 56.287 0.150 0.000 0.794 454 K CB 1.820 34.396 32.500 0.127 0.000 1.241 454 K HN 0.658 nan 8.250 nan 0.000 0.428 455 K N 5.088 125.525 120.400 0.062 0.000 2.234 455 K HA 0.380 4.709 4.320 0.016 0.000 0.277 455 K C -1.015 175.605 176.600 0.033 0.000 1.038 455 K CA -0.432 55.855 56.287 -0.000 0.000 0.888 455 K CB 0.616 33.104 32.500 -0.020 0.000 1.091 455 K HN 0.502 nan 8.250 nan 0.000 0.467 456 I N 5.224 125.818 120.570 0.040 0.000 2.410 456 I HA 0.140 4.319 4.170 0.016 0.000 0.286 456 I C -0.223 175.925 176.117 0.052 0.000 1.009 456 I CA -0.659 60.696 61.300 0.091 0.000 1.111 456 I CB 1.555 39.673 38.000 0.197 0.000 1.262 456 I HN 0.863 nan 8.210 nan 0.000 0.443 457 D N 4.705 125.122 120.400 0.029 0.000 4.230 457 D HA -0.225 4.424 4.640 0.016 0.000 0.138 457 D C 1.318 177.607 176.300 -0.018 0.000 0.772 457 D CA 2.022 56.028 54.000 0.010 0.000 1.136 457 D CB -0.898 39.913 40.800 0.018 0.000 0.547 457 D HN 0.777 nan 8.370 nan 0.000 0.537 458 G N 0.428 109.206 108.800 -0.037 0.000 3.159 458 G HA2 0.307 4.277 3.960 0.016 0.000 0.232 458 G HA3 0.307 4.277 3.960 0.016 0.000 0.232 458 G C 0.105 174.933 174.900 -0.120 0.000 1.116 458 G CA 0.067 45.131 45.100 -0.061 0.000 0.767 458 G HN 0.235 nan 8.290 nan 0.000 0.547 459 K N 0.590 120.876 120.400 -0.190 0.000 2.207 459 K HA 0.537 4.867 4.320 0.016 0.000 0.255 459 K C -0.850 175.420 176.600 -0.549 0.000 0.941 459 K CA -0.405 55.645 56.287 -0.395 0.000 0.825 459 K CB 2.023 34.207 32.500 -0.528 0.000 1.119 459 K HN -0.084 nan 8.250 nan 0.000 0.430 460 T N 2.475 116.731 114.554 -0.498 0.000 2.767 460 T HA 0.366 4.726 4.350 0.016 0.000 0.288 460 T C -1.013 173.438 174.700 -0.415 0.000 0.963 460 T CA -0.368 61.525 62.100 -0.346 0.000 1.019 460 T CB 0.102 68.849 68.868 -0.202 0.000 0.923 460 T HN 0.247 nan 8.240 nan 0.000 0.468 461 Y N 1.236 121.584 120.300 0.081 0.000 2.485 461 Y HA 0.432 4.991 4.550 0.016 0.000 0.345 461 Y C 0.494 176.508 175.900 0.189 0.000 0.998 461 Y CA -1.286 56.868 58.100 0.090 0.000 1.059 461 Y CB 1.481 39.942 38.460 0.003 0.000 1.234 461 Y HN 0.525 nan 8.280 nan 0.000 0.461 462 Q N 2.243 122.250 119.800 0.345 0.000 2.352 462 Q HA 0.374 4.723 4.340 0.016 0.000 0.260 462 Q C -0.888 175.120 176.000 0.014 0.000 0.976 462 Q CA -0.120 55.759 55.803 0.126 0.000 0.881 462 Q CB 0.609 29.393 28.738 0.076 0.000 1.235 462 Q HN 0.661 nan 8.270 nan 0.000 0.419 463 I N 4.205 124.707 120.570 -0.113 0.000 2.472 463 I HA 0.206 4.385 4.170 0.016 0.000 0.290 463 I C -0.359 175.611 176.117 -0.246 0.000 1.016 463 I CA -0.418 60.768 61.300 -0.190 0.000 1.348 463 I CB 0.855 38.676 38.000 -0.297 0.000 1.417 463 I HN 0.513 nan 8.210 nan 0.000 0.521 464 L N 5.843 126.923 121.223 -0.238 0.000 2.346 464 L HA 0.454 4.803 4.340 0.016 0.000 0.274 464 L C -1.274 175.466 176.870 -0.216 0.000 1.007 464 L CA -0.805 53.935 54.840 -0.166 0.000 0.818 464 L CB 1.593 43.597 42.059 -0.090 0.000 1.284 464 L HN 0.374 nan 8.230 nan 0.000 0.424 465 Y N 1.557 121.964 120.300 0.177 0.000 2.341 465 Y HA 0.487 5.046 4.550 0.015 0.000 0.337 465 Y C 0.128 176.062 175.900 0.058 0.000 1.014 465 Y CA -0.573 57.619 58.100 0.154 0.000 1.111 465 Y CB 1.460 39.979 38.460 0.098 0.000 1.194 465 Y HN 0.438 nan 8.280 nan 0.000 0.462 466 R N 2.341 122.916 120.500 0.125 0.000 2.407 466 R HA 0.231 4.580 4.340 0.016 0.000 0.303 466 R C -0.339 175.876 176.300 -0.142 0.000 0.981 466 R CA -0.698 55.233 56.100 -0.283 0.000 0.905 466 R CB 0.819 30.821 30.300 -0.496 0.000 1.099 466 R HN 0.817 nan 8.270 nan 0.000 0.459 467 E N 2.426 122.490 120.200 -0.227 0.000 2.558 467 E HA -0.050 4.310 4.350 0.016 0.000 0.255 467 E C 0.443 176.994 176.600 -0.081 0.000 0.968 467 E CA 1.526 57.852 56.400 -0.124 0.000 0.939 467 E CB 0.200 29.814 29.700 -0.142 0.000 0.921 467 E HN 0.897 nan 8.360 nan 0.000 0.477 468 G N 3.760 112.542 108.800 -0.030 0.000 2.179 468 G HA2 -0.296 3.674 3.960 0.016 0.000 0.260 468 G HA3 -0.296 3.674 3.960 0.016 0.000 0.260 468 G C -0.131 174.785 174.900 0.026 0.000 0.977 468 G CA 0.474 45.569 45.100 -0.007 0.000 0.641 468 G HN 0.586 nan 8.290 nan 0.000 0.533 469 E N -0.779 119.456 120.200 0.058 0.000 2.238 469 E HA 0.520 4.880 4.350 0.016 0.000 0.267 469 E C 0.703 177.392 176.600 0.148 0.000 0.887 469 E CA -0.703 55.767 56.400 0.115 0.000 0.769 469 E CB 1.951 31.765 29.700 0.191 0.000 1.187 469 E HN 0.124 nan 8.360 nan 0.000 0.416 470 K N 1.638 122.115 120.400 0.129 0.000 2.243 470 K HA 0.060 4.390 4.320 0.016 0.000 0.201 470 K C 0.759 177.481 176.600 0.202 0.000 1.051 470 K CA 0.495 56.859 56.287 0.129 0.000 0.970 470 K CB 0.062 32.609 32.500 0.080 0.000 0.755 470 K HN 0.579 nan 8.250 nan 0.000 0.465 471 G N 0.228 109.140 108.800 0.187 0.000 2.636 471 G HA2 0.370 4.339 3.960 0.016 0.000 0.246 471 G HA3 0.370 4.339 3.960 0.016 0.000 0.246 471 G C -0.925 174.105 174.900 0.217 0.000 1.216 471 G CA -0.288 44.900 45.100 0.148 0.000 0.854 471 G HN 0.324 nan 8.290 nan 0.000 0.572 472 A N 0.923 123.810 122.820 0.111 0.000 2.294 472 A HA 0.597 4.926 4.320 0.016 0.000 0.316 472 A C -0.434 177.145 177.584 -0.009 0.000 1.359 472 A CA -0.577 51.480 52.037 0.034 0.000 0.956 472 A CB -0.128 18.881 19.000 0.015 0.000 1.155 472 A HN 0.583 nan 8.150 nan 0.000 0.544 473 Y N 1.339 121.604 120.300 -0.058 0.000 2.330 473 Y HA 0.385 4.944 4.550 0.015 0.000 0.341 473 Y C 1.513 177.346 175.900 -0.112 0.000 1.278 473 Y CA 0.914 58.984 58.100 -0.051 0.000 1.453 473 Y CB 1.158 39.592 38.460 -0.044 0.000 1.342 473 Y HN 0.693 nan 8.280 nan 0.000 0.590 474 T N -0.604 113.981 114.554 0.053 0.000 2.907 474 T HA 0.656 5.016 4.350 0.016 0.000 0.292 474 T C -0.866 173.793 174.700 -0.069 0.000 1.043 474 T CA -0.914 61.166 62.100 -0.034 0.000 1.003 474 T CB 1.247 70.050 68.868 -0.109 0.000 1.084 474 T HN 0.416 nan 8.240 nan 0.000 0.483 475 I N 2.633 123.167 120.570 -0.060 0.000 2.304 475 I HA 0.432 4.611 4.170 0.016 0.000 0.291 475 I C 0.881 176.945 176.117 -0.087 0.000 1.018 475 I CA -0.727 60.541 61.300 -0.053 0.000 1.260 475 I CB 0.766 38.755 38.000 -0.018 0.000 1.390 475 I HN 0.516 nan 8.210 nan 0.000 0.475 476 R N 3.831 124.233 120.500 -0.163 0.000 3.287 476 R HA 0.387 4.737 4.340 0.016 0.000 0.221 476 R C -0.522 175.761 176.300 -0.028 0.000 1.684 476 R CA -1.087 54.842 56.100 -0.285 0.000 0.976 476 R CB 0.281 30.095 30.300 -0.810 0.000 2.102 476 R HN 0.523 nan 8.270 nan 0.000 0.541 477 E N 2.380 122.572 120.200 -0.012 0.000 2.765 477 E HA -0.159 4.201 4.350 0.016 0.000 0.256 477 E C -0.457 176.169 176.600 0.043 0.000 0.935 477 E CA 0.205 56.630 56.400 0.042 0.000 0.954 477 E CB -0.225 29.502 29.700 0.045 0.000 0.908 477 E HN 0.429 nan 8.360 nan 0.000 0.500 478 N N 2.319 121.036 118.700 0.028 0.000 2.753 478 N HA -0.251 4.498 4.740 0.016 0.000 0.251 478 N C 0.879 176.391 175.510 0.003 0.000 1.097 478 N CA 1.366 54.422 53.050 0.011 0.000 0.786 478 N CB -1.494 36.997 38.487 0.008 0.000 1.137 478 N HN 1.076 nan 8.380 nan 0.000 0.566 479 G N -1.651 107.155 108.800 0.011 0.000 2.179 479 G HA2 -0.337 3.632 3.960 0.016 0.000 0.260 479 G HA3 -0.337 3.632 3.960 0.016 0.000 0.260 479 G C 0.228 175.130 174.900 0.004 0.000 0.977 479 G CA 0.701 45.800 45.100 -0.001 0.000 0.641 479 G HN 0.484 nan 8.290 nan 0.000 0.533 480 T N 1.172 115.748 114.554 0.037 0.000 2.867 480 T HA 0.376 4.736 4.350 0.016 0.000 0.297 480 T C 0.795 175.553 174.700 0.096 0.000 0.989 480 T CA 0.173 62.308 62.100 0.058 0.000 1.159 480 T CB 1.804 70.737 68.868 0.109 0.000 0.928 480 T HN 0.440 nan 8.240 nan 0.000 0.538 481 V N 5.211 125.131 119.914 0.011 0.000 2.461 481 V HA 0.256 4.386 4.120 0.016 0.000 0.275 481 V C -0.348 175.780 176.094 0.056 0.000 1.047 481 V CA -0.486 61.800 62.300 -0.024 0.000 0.955 481 V CB -0.084 31.576 31.823 -0.273 0.000 0.988 481 V HN 0.755 nan 8.190 nan 0.000 0.471 482 Y N 2.409 122.670 120.300 -0.065 0.000 2.387 482 Y HA 0.435 4.994 4.550 0.016 0.000 0.336 482 Y C 1.201 177.087 175.900 -0.024 0.000 1.067 482 Y CA -0.728 57.342 58.100 -0.049 0.000 1.114 482 Y CB 1.900 40.274 38.460 -0.144 0.000 1.208 482 Y HN 0.769 nan 8.280 nan 0.000 0.458 483 T N -0.261 114.298 114.554 0.007 0.000 2.802 483 T HA 0.071 4.431 4.350 0.016 0.000 0.305 483 T C -1.970 172.519 174.700 -0.350 0.000 1.053 483 T CA -1.424 60.467 62.100 -0.349 0.000 1.058 483 T CB 0.837 69.590 68.868 -0.191 0.000 0.988 483 T HN 0.381 nan 8.240 nan 0.000 0.539 484 P HA -0.036 nan 4.420 nan 0.000 0.219 484 P C 0.781 178.011 177.300 -0.117 0.000 1.146 484 P CA 0.928 63.873 63.100 -0.259 0.000 0.808 484 P CB 0.002 31.559 31.700 -0.237 0.000 0.779 485 D N -2.123 118.215 120.400 -0.103 0.000 2.340 485 D HA 0.138 4.787 4.640 0.016 0.000 0.220 485 D C 1.426 177.727 176.300 0.003 0.000 1.039 485 D CA 0.878 54.856 54.000 -0.037 0.000 0.866 485 D CB -0.316 40.466 40.800 -0.030 0.000 0.913 485 D HN 0.126 nan 8.370 nan 0.000 0.523 486 G N 1.018 109.835 108.800 0.028 0.000 2.130 486 G HA2 -0.254 3.715 3.960 0.016 0.000 0.216 486 G HA3 -0.254 3.715 3.960 0.016 0.000 0.216 486 G C 0.105 175.140 174.900 0.225 0.000 0.999 486 G CA -0.397 44.783 45.100 0.134 0.000 0.686 486 G HN 0.261 nan 8.290 nan 0.000 0.515 487 K N 0.463 120.910 120.400 0.079 0.000 2.159 487 K HA 0.704 5.033 4.320 0.016 0.000 0.266 487 K C 0.715 177.100 176.600 -0.358 0.000 0.975 487 K CA -0.053 56.198 56.287 -0.060 0.000 0.865 487 K CB 1.805 34.276 32.500 -0.048 0.000 1.087 487 K HN 0.520 nan 8.250 nan 0.000 0.446 488 A N 2.169 124.569 122.820 -0.700 0.000 2.511 488 A HA 0.153 4.482 4.320 0.016 0.000 0.242 488 A C 0.537 177.891 177.584 -0.382 0.000 1.069 488 A CA 0.065 51.522 52.037 -0.967 0.000 0.763 488 A CB -0.082 18.466 19.000 -0.753 0.000 1.001 488 A HN 0.804 nan 8.150 nan 0.000 0.498 489 T N -1.472 112.928 114.554 -0.256 0.000 2.870 489 T HA 0.451 4.810 4.350 0.016 0.000 0.277 489 T C 0.339 174.995 174.700 -0.073 0.000 1.000 489 T CA 0.166 62.241 62.100 -0.042 0.000 0.982 489 T CB 1.215 70.202 68.868 0.198 0.000 1.249 489 T HN 0.404 nan 8.240 nan 0.000 0.589 490 D N -1.473 118.870 120.400 -0.096 0.000 2.340 490 D HA 0.144 4.794 4.640 0.016 0.000 0.220 490 D C -0.595 175.563 176.300 -0.236 0.000 1.039 490 D CA -0.100 53.784 54.000 -0.194 0.000 0.866 490 D CB -0.320 40.318 40.800 -0.269 0.000 0.913 490 D HN 0.476 nan 8.370 nan 0.000 0.523 491 Y N 0.423 120.708 120.300 -0.026 0.000 2.320 491 Y HA 0.474 5.033 4.550 0.016 0.000 0.324 491 Y C 0.846 176.703 175.900 -0.072 0.000 1.190 491 Y CA -0.473 57.607 58.100 -0.034 0.000 1.215 491 Y CB 1.047 39.452 38.460 -0.092 0.000 1.221 491 Y HN -0.333 nan 8.280 nan 0.000 0.486 492 R N 1.070 121.650 120.500 0.133 0.000 2.651 492 R HA 0.698 5.047 4.340 0.016 0.000 0.278 492 R C -2.230 174.112 176.300 0.071 0.000 1.010 492 R CA -0.693 55.440 56.100 0.055 0.000 0.896 492 R CB 1.676 31.988 30.300 0.020 0.000 1.211 492 R HN 0.563 nan 8.270 nan 0.000 0.456 493 V N 3.733 123.649 119.914 0.004 0.000 2.532 493 V HA 0.275 4.404 4.120 0.016 0.000 0.295 493 V C 0.085 176.181 176.094 0.004 0.000 1.041 493 V CA -0.829 61.464 62.300 -0.011 0.000 0.926 493 V CB 1.830 33.605 31.823 -0.080 0.000 0.992 493 V HN 0.528 nan 8.190 nan 0.000 0.457 494 V N 6.010 125.943 119.914 0.032 0.000 2.377 494 V HA 0.005 4.134 4.120 0.016 0.000 0.254 494 V C 1.081 177.172 176.094 -0.005 0.000 1.060 494 V CA 0.603 62.917 62.300 0.023 0.000 1.068 494 V CB 0.755 32.627 31.823 0.081 0.000 1.113 494 V HN 0.845 nan 8.190 nan 0.000 0.484 495 V N 0.058 119.961 119.914 -0.018 0.000 3.650 495 V HA 0.317 4.447 4.120 0.016 0.000 0.271 495 V C 0.493 176.562 176.094 -0.041 0.000 1.281 495 V CA 0.512 62.793 62.300 -0.033 0.000 1.120 495 V CB 0.108 31.916 31.823 -0.025 0.000 0.856 495 V HN 0.703 nan 8.190 nan 0.000 0.443 496 D N 3.045 123.435 120.400 -0.017 0.000 2.502 496 D HA 0.333 4.982 4.640 0.016 0.000 0.301 496 D C -2.685 173.642 176.300 0.044 0.000 1.202 496 D CA -0.885 53.111 54.000 -0.006 0.000 0.878 496 D CB 1.407 42.205 40.800 -0.003 0.000 1.062 496 D HN 0.383 nan 8.370 nan 0.000 0.499 497 P HA 0.000 nan 4.420 nan 0.000 0.269 497 P C 0.886 178.354 177.300 0.281 0.000 1.209 497 P CA -0.190 63.025 63.100 0.191 0.000 0.776 497 P CB 1.707 33.569 31.700 0.269 0.000 0.876 498 V N -1.173 118.847 119.914 0.178 0.000 3.485 498 V HA 0.251 4.380 4.120 0.016 0.000 0.280 498 V C 0.677 176.773 176.094 0.005 0.000 1.495 498 V CA 0.145 62.508 62.300 0.105 0.000 1.018 498 V CB -0.493 31.367 31.823 0.061 0.000 0.818 498 V HN 0.237 nan 8.190 nan 0.000 0.436 499 K N 1.734 122.139 120.400 0.010 0.000 2.138 499 K HA 0.408 4.738 4.320 0.016 0.000 0.251 499 K C -2.513 173.995 176.600 -0.152 0.000 1.015 499 K CA -1.681 54.585 56.287 -0.035 0.000 0.917 499 K CB 0.091 32.604 32.500 0.022 0.000 1.021 499 K HN 0.149 nan 8.250 nan 0.000 0.485 500 P HA -0.105 nan 4.420 nan 0.000 0.265 500 P C -0.334 176.873 177.300 -0.156 0.000 1.193 500 P CA 0.776 63.781 63.100 -0.159 0.000 0.765 500 P CB 0.516 32.173 31.700 -0.071 0.000 0.823 501 A N 3.515 126.204 122.820 -0.218 0.000 2.945 501 A HA -0.284 4.045 4.320 0.016 0.000 0.263 501 A C 0.485 178.101 177.584 0.052 0.000 1.293 501 A CA 1.121 53.111 52.037 -0.079 0.000 0.944 501 A CB -2.955 16.044 19.000 -0.002 0.000 1.093 501 A HN 0.559 nan 8.150 nan 0.000 0.786 502 Y N -1.901 118.441 120.300 0.069 0.000 3.491 502 Y HA -0.289 4.270 4.550 0.015 0.000 0.215 502 Y C 1.630 177.595 175.900 0.108 0.000 1.219 502 Y CA 1.650 59.798 58.100 0.080 0.000 1.485 502 Y CB -2.747 35.760 38.460 0.078 0.000 1.450 502 Y HN 1.284 nan 8.280 nan 0.000 0.603 503 S N -0.992 114.809 115.700 0.168 0.000 2.507 503 S HA -0.130 4.349 4.470 0.016 0.000 0.235 503 S C 1.402 176.105 174.600 0.172 0.000 0.988 503 S CA 0.959 59.259 58.200 0.166 0.000 0.944 503 S CB -0.046 63.220 63.200 0.111 0.000 0.762 503 S HN 0.635 nan 8.310 nan 0.000 0.526 504 D N 0.696 121.195 120.400 0.164 0.000 2.340 504 D HA 0.048 4.697 4.640 0.016 0.000 0.220 504 D C 0.516 176.902 176.300 0.143 0.000 1.039 504 D CA -0.066 54.019 54.000 0.143 0.000 0.866 504 D CB -0.364 40.517 40.800 0.135 0.000 0.913 504 D HN 0.411 nan 8.370 nan 0.000 0.523 505 K N 0.541 121.061 120.400 0.200 0.000 2.484 505 K HA 0.214 4.543 4.320 0.016 0.000 0.280 505 K C 1.046 177.740 176.600 0.156 0.000 1.013 505 K CA 1.109 57.513 56.287 0.196 0.000 1.029 505 K CB 0.102 32.755 32.500 0.254 0.000 0.902 505 K HN 0.197 nan 8.250 nan 0.000 0.481 506 G N 3.026 111.789 108.800 -0.062 0.000 2.176 506 G HA2 -0.219 3.751 3.960 0.016 0.000 0.253 506 G HA3 -0.219 3.751 3.960 0.016 0.000 0.253 506 G C -0.339 174.340 174.900 -0.368 0.000 0.979 506 G CA 0.123 44.927 45.100 -0.494 0.000 0.641 506 G HN 0.736 nan 8.290 nan 0.000 0.530 507 D N 0.525 120.833 120.400 -0.153 0.000 2.488 507 D HA 0.328 4.978 4.640 0.016 0.000 0.238 507 D C 0.438 176.708 176.300 -0.050 0.000 1.138 507 D CA 0.162 54.093 54.000 -0.116 0.000 0.873 507 D CB 0.903 41.734 40.800 0.052 0.000 1.183 507 D HN 0.183 nan 8.370 nan 0.000 0.458 508 L N 4.436 125.577 121.223 -0.137 0.000 2.298 508 L HA 0.336 4.685 4.340 0.016 0.000 0.284 508 L C -1.355 175.487 176.870 -0.047 0.000 1.013 508 L CA -0.567 54.255 54.840 -0.030 0.000 0.824 508 L CB 0.161 42.196 42.059 -0.041 0.000 1.221 508 L HN 0.363 nan 8.230 nan 0.000 0.418 509 Y N 3.832 124.159 120.300 0.047 0.000 2.420 509 Y HA 0.401 4.960 4.550 0.015 0.000 0.334 509 Y C 0.184 176.139 175.900 0.091 0.000 1.094 509 Y CA -0.484 57.648 58.100 0.052 0.000 1.126 509 Y CB 1.938 40.403 38.460 0.007 0.000 1.217 509 Y HN 0.445 nan 8.280 nan 0.000 0.462 510 K N 1.944 122.439 120.400 0.159 0.000 2.394 510 K HA 0.491 4.821 4.320 0.016 0.000 0.260 510 K C 0.533 177.118 176.600 -0.026 0.000 0.967 510 K CA 0.293 56.540 56.287 -0.067 0.000 0.855 510 K CB 0.750 33.134 32.500 -0.194 0.000 1.101 510 K HN 0.908 nan 8.250 nan 0.000 0.433 511 G N 3.922 112.686 108.800 -0.060 0.000 2.629 511 G HA2 -0.375 3.595 3.960 0.016 0.000 0.313 511 G HA3 -0.375 3.595 3.960 0.016 0.000 0.313 511 G C 0.361 175.291 174.900 0.050 0.000 1.217 511 G CA 0.430 45.515 45.100 -0.026 0.000 0.994 511 G HN 0.734 nan 8.290 nan 0.000 0.549 512 N N 1.480 120.219 118.700 0.065 0.000 2.230 512 N HA 0.091 4.840 4.740 0.016 0.000 0.202 512 N C 0.787 176.446 175.510 0.248 0.000 1.119 512 N CA 0.533 53.650 53.050 0.111 0.000 0.851 512 N CB 0.815 39.327 38.487 0.042 0.000 0.990 512 N HN 0.702 nan 8.380 nan 0.000 0.497 513 Q N 1.549 121.477 119.800 0.212 0.000 2.331 513 Q HA 0.206 4.556 4.340 0.016 0.000 0.257 513 Q C -0.757 175.228 176.000 -0.024 0.000 0.957 513 Q CA -0.736 55.136 55.803 0.116 0.000 0.923 513 Q CB 0.921 29.683 28.738 0.040 0.000 1.212 513 Q HN 0.044 nan 8.270 nan 0.000 0.443 514 L N 5.463 126.514 121.223 -0.287 0.000 2.500 514 L HA 0.043 4.392 4.340 0.016 0.000 0.272 514 L C -0.316 176.363 176.870 -0.319 0.000 1.149 514 L CA 0.866 55.248 54.840 -0.763 0.000 0.897 514 L CB 0.342 42.030 42.059 -0.619 0.000 1.178 514 L HN 0.917 nan 8.230 nan 0.000 0.473 515 L N 4.711 125.778 121.223 -0.261 0.000 2.425 515 L HA 0.485 4.834 4.340 0.016 0.000 0.215 515 L C 1.123 177.957 176.870 -0.061 0.000 1.065 515 L CA 0.493 55.281 54.840 -0.086 0.000 0.842 515 L CB -0.016 42.052 42.059 0.016 0.000 1.033 515 L HN 0.877 nan 8.230 nan 0.000 0.474 516 G N -0.858 107.871 108.800 -0.118 0.000 2.498 516 G HA2 0.066 4.035 3.960 0.016 0.000 0.181 516 G HA3 0.066 4.035 3.960 0.016 0.000 0.181 516 G C -1.934 172.784 174.900 -0.303 0.000 1.169 516 G CA -0.405 44.643 45.100 -0.086 0.000 0.992 516 G HN -0.044 nan 8.290 nan 0.000 0.490 517 N N -0.037 118.349 118.700 -0.523 0.000 2.371 517 N HA 0.236 4.985 4.740 0.016 0.000 0.280 517 N C 1.174 176.348 175.510 -0.561 0.000 1.084 517 N CA -0.181 52.403 53.050 -0.776 0.000 0.892 517 N CB 2.254 39.821 38.487 -1.534 0.000 1.653 517 N HN 0.805 nan 8.380 nan 0.000 0.480 518 I N 0.313 120.593 120.570 -0.483 0.000 2.916 518 I HA -0.058 4.122 4.170 0.016 0.000 0.267 518 I C 0.289 176.301 176.117 -0.174 0.000 1.263 518 I CA 0.879 61.995 61.300 -0.308 0.000 1.471 518 I CB -0.253 37.550 38.000 -0.329 0.000 1.089 518 I HN 0.332 nan 8.210 nan 0.000 0.468 519 Y N 0.600 120.859 120.300 -0.068 0.000 2.482 519 Y HA 0.300 4.860 4.550 0.018 0.000 0.270 519 Y C 0.752 176.812 175.900 0.266 0.000 1.152 519 Y CA -1.289 56.855 58.100 0.074 0.000 1.292 519 Y CB -0.687 37.827 38.460 0.089 0.000 1.070 519 Y HN 0.000 nan 8.280 nan 0.000 0.528 520 F N 0.937 120.980 119.950 0.155 0.000 2.443 520 F HA 0.265 4.801 4.527 0.015 0.000 0.353 520 F C 1.472 177.325 175.800 0.089 0.000 1.101 520 F CA -0.801 57.263 58.000 0.106 0.000 1.226 520 F CB 0.854 39.891 39.000 0.061 0.000 1.140 520 F HN -0.069 nan 8.300 nan 0.000 0.557 521 T N -3.065 111.640 114.554 0.252 0.000 3.043 521 T HA 0.193 4.552 4.350 0.016 0.000 0.272 521 T C 0.324 175.074 174.700 0.083 0.000 0.990 521 T CA 0.329 62.520 62.100 0.152 0.000 0.897 521 T CB -0.182 68.766 68.868 0.134 0.000 1.111 521 T HN 0.604 nan 8.240 nan 0.000 0.529 522 T N -0.149 114.440 114.554 0.058 0.000 2.906 522 T HA 0.519 4.878 4.350 0.016 0.000 0.295 522 T C -0.641 174.059 174.700 -0.001 0.000 1.061 522 T CA -0.664 61.443 62.100 0.012 0.000 1.000 522 T CB 1.311 70.169 68.868 -0.017 0.000 1.103 522 T HN -0.037 nan 8.240 nan 0.000 0.486 523 N N 0.790 119.486 118.700 -0.007 0.000 2.707 523 N HA -0.151 4.598 4.740 0.016 0.000 0.253 523 N C -0.522 174.995 175.510 0.012 0.000 0.998 523 N CA 0.761 53.804 53.050 -0.011 0.000 0.751 523 N CB -1.091 37.377 38.487 -0.033 0.000 0.920 523 N HN 0.723 nan 8.380 nan 0.000 0.539 524 K N -0.257 120.166 120.400 0.038 0.000 2.295 524 K HA 0.143 4.473 4.320 0.016 0.000 0.270 524 K C 1.541 178.173 176.600 0.053 0.000 1.011 524 K CA 0.633 56.969 56.287 0.082 0.000 0.953 524 K CB 0.501 33.044 32.500 0.071 0.000 0.956 524 K HN 0.358 nan 8.250 nan 0.000 0.477 525 T N -2.799 111.805 114.554 0.083 0.000 3.023 525 T HA 0.018 4.378 4.350 0.016 0.000 0.253 525 T C 0.723 175.437 174.700 0.023 0.000 1.038 525 T CA -0.332 61.796 62.100 0.046 0.000 0.962 525 T CB 0.146 69.050 68.868 0.060 0.000 1.018 525 T HN 0.473 nan 8.240 nan 0.000 0.521 526 S N 0.977 116.685 115.700 0.014 0.000 2.689 526 S HA 0.637 5.117 4.470 0.016 0.000 0.306 526 S C -2.537 171.983 174.600 -0.132 0.000 1.104 526 S CA -1.420 56.766 58.200 -0.022 0.000 0.973 526 S CB 1.890 65.096 63.200 0.009 0.000 1.121 526 S HN -0.102 nan 8.310 nan 0.000 0.523 527 P HA 0.291 nan 4.420 nan 0.000 0.236 527 P C -0.777 176.028 177.300 -0.825 0.000 1.177 527 P CA 0.507 63.192 63.100 -0.691 0.000 0.773 527 P CB -0.108 30.872 31.700 -1.199 0.000 0.878 528 F N 0.537 120.348 119.950 -0.232 0.000 2.520 528 F HA 0.509 5.045 4.527 0.015 0.000 0.322 528 F C 0.916 176.649 175.800 -0.112 0.000 1.103 528 F CA -1.032 56.836 58.000 -0.220 0.000 0.926 528 F CB 1.844 40.653 39.000 -0.317 0.000 1.154 528 F HN -0.320 nan 8.300 nan 0.000 0.453 529 R N 2.639 123.228 120.500 0.148 0.000 2.808 529 R HA 0.830 5.179 4.340 0.016 0.000 0.272 529 R C -0.939 175.462 176.300 0.169 0.000 0.995 529 R CA -1.039 55.145 56.100 0.140 0.000 0.917 529 R CB 1.835 32.232 30.300 0.160 0.000 1.217 529 R HN 0.732 nan 8.270 nan 0.000 0.471 530 I N -0.345 120.325 120.570 0.166 0.000 3.211 530 I HA 0.521 4.700 4.170 0.016 0.000 0.297 530 I C 0.381 176.686 176.117 0.313 0.000 1.095 530 I CA -0.872 60.538 61.300 0.184 0.000 1.239 530 I CB 0.649 38.750 38.000 0.168 0.000 1.455 530 I HN 0.787 nan 8.210 nan 0.000 0.630 531 A N 2.446 125.477 122.820 0.351 0.000 2.511 531 A HA 0.167 4.497 4.320 0.016 0.000 0.242 531 A C 0.244 178.025 177.584 0.328 0.000 1.069 531 A CA -0.312 51.954 52.037 0.381 0.000 0.763 531 A CB -0.202 18.993 19.000 0.326 0.000 1.001 531 A HN 0.742 nan 8.150 nan 0.000 0.498 532 K N 2.286 122.821 120.400 0.224 0.000 2.155 532 K HA 0.179 4.508 4.320 0.016 0.000 0.240 532 K C -0.728 175.969 176.600 0.161 0.000 1.193 532 K CA 0.201 56.609 56.287 0.202 0.000 1.104 532 K CB -0.032 32.545 32.500 0.128 0.000 1.558 532 K HN 0.837 nan 8.250 nan 0.000 0.313 533 D N -0.739 119.768 120.400 0.179 0.000 2.808 533 D HA 0.287 4.936 4.640 0.016 0.000 0.249 533 D C -1.099 175.153 176.300 -0.080 0.000 1.151 533 D CA -0.563 53.408 54.000 -0.050 0.000 1.089 533 D CB 1.438 42.063 40.800 -0.292 0.000 1.295 533 D HN 0.089 nan 8.370 nan 0.000 0.631 534 S N -0.652 114.797 115.700 -0.419 0.000 2.532 534 S HA 0.636 5.116 4.470 0.016 0.000 0.299 534 S C -1.763 172.384 174.600 -0.755 0.000 1.105 534 S CA -0.513 57.434 58.200 -0.422 0.000 1.018 534 S CB 0.137 63.269 63.200 -0.113 0.000 1.021 534 S HN 0.352 nan 8.310 nan 0.000 0.483 535 Y N 2.299 122.298 120.300 -0.501 0.000 2.570 535 Y HA 0.730 5.289 4.550 0.015 0.000 0.345 535 Y C -0.714 174.920 175.900 -0.444 0.000 1.014 535 Y CA -1.220 56.668 58.100 -0.354 0.000 1.063 535 Y CB 1.442 39.728 38.460 -0.289 0.000 1.272 535 Y HN 0.510 nan 8.280 nan 0.000 0.477 536 L N 2.018 123.187 121.223 -0.090 0.000 2.349 536 L HA 0.493 4.842 4.340 0.016 0.000 0.278 536 L C -1.714 175.173 176.870 0.028 0.000 0.996 536 L CA -0.925 53.810 54.840 -0.176 0.000 0.825 536 L CB 0.659 42.581 42.059 -0.229 0.000 1.243 536 L HN 0.557 nan 8.230 nan 0.000 0.412 537 W N 5.321 126.334 121.300 -0.478 0.000 2.719 537 W HA 0.714 5.383 4.660 0.015 0.000 0.352 537 W C -0.208 175.846 176.519 -0.775 0.000 1.085 537 W CA -1.022 55.986 57.345 -0.563 0.000 1.187 537 W CB 1.687 30.807 29.460 -0.565 0.000 1.417 537 W HN 0.216 nan 8.180 nan 0.000 0.557 538 M N 2.211 121.656 119.600 -0.259 0.000 2.386 538 M HA 0.517 5.007 4.480 0.016 0.000 0.293 538 M C -1.445 174.934 176.300 0.132 0.000 1.120 538 M CA -0.149 55.091 55.300 -0.101 0.000 0.909 538 M CB 1.972 34.556 32.600 -0.025 0.000 1.661 538 M HN 0.352 nan 8.290 nan 0.000 0.452 539 S N 4.080 119.989 115.700 0.348 0.000 2.568 539 S HA 0.862 5.341 4.470 0.016 0.000 0.293 539 S C -1.474 173.487 174.600 0.602 0.000 1.089 539 S CA -0.505 57.938 58.200 0.405 0.000 0.945 539 S CB 1.842 65.296 63.200 0.422 0.000 1.077 539 S HN 0.635 nan 8.310 nan 0.000 0.485 540 Y N -0.948 119.588 120.300 0.394 0.000 2.581 540 Y HA 0.852 5.411 4.550 0.014 0.000 0.345 540 Y C -0.569 175.234 175.900 -0.163 0.000 1.036 540 Y CA -1.068 57.105 58.100 0.120 0.000 1.042 540 Y CB 1.243 39.586 38.460 -0.195 0.000 1.289 540 Y HN 0.513 nan 8.280 nan 0.000 0.471 541 S N 0.742 116.186 115.700 -0.426 0.000 2.532 541 S HA 0.399 4.878 4.470 0.016 0.000 0.299 541 S C -0.913 173.505 174.600 -0.303 0.000 1.105 541 S CA -0.630 57.152 58.200 -0.697 0.000 1.018 541 S CB 0.956 63.259 63.200 -1.495 0.000 1.021 541 S HN 0.781 nan 8.310 nan 0.000 0.483 542 D N 2.266 122.559 120.400 -0.178 0.000 2.395 542 D HA 0.144 4.793 4.640 0.016 0.000 0.213 542 D C -0.201 176.025 176.300 -0.124 0.000 1.110 542 D CA 0.220 54.157 54.000 -0.106 0.000 0.835 542 D CB 0.498 41.288 40.800 -0.017 0.000 0.965 542 D HN 0.736 nan 8.370 nan 0.000 0.505 543 D N -0.183 120.108 120.400 -0.181 0.000 2.891 543 D HA 0.099 4.748 4.640 0.016 0.000 0.312 543 D C 0.017 176.235 176.300 -0.138 0.000 1.354 543 D CA -0.579 53.340 54.000 -0.135 0.000 0.838 543 D CB 0.153 40.886 40.800 -0.112 0.000 1.117 543 D HN -0.252 nan 8.370 nan 0.000 0.473 544 D N -0.102 120.213 120.400 -0.142 0.000 2.945 544 D HA -0.148 4.501 4.640 0.016 0.000 0.225 544 D C 1.278 177.528 176.300 -0.083 0.000 1.158 544 D CA 1.958 55.904 54.000 -0.090 0.000 0.805 544 D CB -1.239 39.531 40.800 -0.050 0.000 1.098 544 D HN 0.761 nan 8.370 nan 0.000 0.426 545 G N -1.000 107.664 108.800 -0.226 0.000 2.175 545 G HA2 -0.390 3.580 3.960 0.016 0.000 0.244 545 G HA3 -0.390 3.580 3.960 0.016 0.000 0.244 545 G C 1.152 176.048 174.900 -0.006 0.000 0.982 545 G CA 0.731 45.745 45.100 -0.144 0.000 0.641 545 G HN 0.536 nan 8.290 nan 0.000 0.527 546 K N 0.102 120.448 120.400 -0.090 0.000 2.031 546 K HA 0.104 4.434 4.320 0.016 0.000 0.205 546 K C 1.440 178.061 176.600 0.035 0.000 1.049 546 K CA 1.623 57.916 56.287 0.011 0.000 0.939 546 K CB -0.098 32.391 32.500 -0.018 0.000 0.717 546 K HN 0.685 nan 8.250 nan 0.000 0.438 547 T N -2.284 112.187 114.554 -0.138 0.000 2.906 547 T HA 0.510 4.869 4.350 0.016 0.000 0.295 547 T C -1.439 173.078 174.700 -0.306 0.000 1.061 547 T CA -0.990 61.086 62.100 -0.040 0.000 1.000 547 T CB 1.327 70.185 68.868 -0.017 0.000 1.103 547 T HN 0.124 nan 8.240 nan 0.000 0.486 548 W N 1.121 122.437 121.300 0.027 0.000 2.844 548 W HA 0.620 5.288 4.660 0.013 0.000 0.340 548 W C 0.544 177.042 176.519 -0.034 0.000 1.093 548 W CA -0.722 56.617 57.345 -0.011 0.000 1.212 548 W CB 1.889 31.394 29.460 0.074 0.000 1.422 548 W HN 1.010 nan 8.180 nan 0.000 0.515 549 S N 1.510 117.130 115.700 -0.133 0.000 2.589 549 S HA 0.622 5.102 4.470 0.016 0.000 0.265 549 S C 0.352 174.763 174.600 -0.315 0.000 1.342 549 S CA -0.486 57.517 58.200 -0.329 0.000 1.005 549 S CB 0.626 63.289 63.200 -0.894 0.000 0.909 549 S HN 0.757 nan 8.310 nan 0.000 0.555 550 A N 1.817 124.262 122.820 -0.626 0.000 2.466 550 A HA 0.507 4.837 4.320 0.016 0.000 0.238 550 A C -2.332 174.934 177.584 -0.530 0.000 1.074 550 A CA -1.327 50.028 52.037 -1.137 0.000 0.774 550 A CB -1.050 17.478 19.000 -0.787 0.000 1.015 550 A HN 0.721 nan 8.150 nan 0.000 0.498 551 P HA 0.111 nan 4.420 nan 0.000 0.268 551 P C -0.634 176.408 177.300 -0.431 0.000 1.204 551 P CA 0.142 63.045 63.100 -0.328 0.000 0.768 551 P CB 0.436 31.882 31.700 -0.424 0.000 0.842 552 Q N 2.137 121.769 119.800 -0.281 0.000 2.282 552 Q HA 0.213 4.563 4.340 0.016 0.000 0.260 552 Q C -0.852 174.954 176.000 -0.323 0.000 0.964 552 Q CA -0.689 54.969 55.803 -0.241 0.000 0.880 552 Q CB 0.997 29.718 28.738 -0.029 0.000 1.286 552 Q HN 0.293 nan 8.270 nan 0.000 0.445 553 D N 4.318 124.530 120.400 -0.315 0.000 2.393 553 D HA 0.103 4.752 4.640 0.016 0.000 0.232 553 D C 0.775 177.048 176.300 -0.045 0.000 1.192 553 D CA -0.259 53.649 54.000 -0.153 0.000 0.882 553 D CB 0.354 41.127 40.800 -0.045 0.000 1.038 553 D HN 0.663 nan 8.370 nan 0.000 0.499 554 I N 0.387 120.928 120.570 -0.048 0.000 3.793 554 I HA 0.033 4.213 4.170 0.016 0.000 0.315 554 I C 1.269 177.309 176.117 -0.129 0.000 1.275 554 I CA -0.266 60.970 61.300 -0.107 0.000 1.214 554 I CB -0.136 37.731 38.000 -0.222 0.000 1.018 554 I HN 0.054 nan 8.210 nan 0.000 0.439 555 T N 3.087 117.610 114.554 -0.052 0.000 2.624 555 T HA -0.137 4.222 4.350 0.016 0.000 0.266 555 T C -0.316 174.243 174.700 -0.236 0.000 1.050 555 T CA 2.357 64.410 62.100 -0.079 0.000 1.163 555 T CB -1.758 67.213 68.868 0.171 0.000 0.861 555 T HN 0.437 nan 8.240 nan 0.000 0.443 556 P HA 0.073 nan 4.420 nan 0.000 0.226 556 P C 1.310 178.429 177.300 -0.301 0.000 1.153 556 P CA 0.926 63.698 63.100 -0.546 0.000 0.777 556 P CB -0.263 30.924 31.700 -0.855 0.000 0.794 557 M N -0.604 118.854 119.600 -0.237 0.000 2.349 557 M HA -0.048 4.441 4.480 0.016 0.000 0.266 557 M C 1.687 177.880 176.300 -0.178 0.000 1.076 557 M CA 1.408 56.589 55.300 -0.198 0.000 1.126 557 M CB -0.079 32.422 32.600 -0.165 0.000 1.392 557 M HN -0.100 nan 8.290 nan 0.000 0.440 558 V N -4.346 115.465 119.914 -0.171 0.000 3.497 558 V HA 0.255 4.385 4.120 0.016 0.000 0.272 558 V C 0.443 176.435 176.094 -0.169 0.000 1.474 558 V CA -0.372 61.842 62.300 -0.144 0.000 1.025 558 V CB -0.165 31.576 31.823 -0.136 0.000 0.820 558 V HN 0.133 nan 8.190 nan 0.000 0.437 559 K N 2.202 122.480 120.400 -0.202 0.000 2.253 559 K HA 0.735 5.064 4.320 0.016 0.000 0.277 559 K C 0.261 176.707 176.600 -0.256 0.000 1.053 559 K CA 0.114 56.248 56.287 -0.255 0.000 0.892 559 K CB 1.300 33.655 32.500 -0.242 0.000 1.102 559 K HN 0.549 nan 8.250 nan 0.000 0.469 560 A N 3.452 126.046 122.820 -0.377 0.000 2.366 560 A HA 0.085 4.415 4.320 0.016 0.000 0.249 560 A C 0.416 177.784 177.584 -0.360 0.000 1.084 560 A CA -0.318 51.497 52.037 -0.370 0.000 0.794 560 A CB 0.284 18.967 19.000 -0.527 0.000 1.034 560 A HN 0.904 nan 8.150 nan 0.000 0.491 561 D N 0.414 120.726 120.400 -0.146 0.000 2.218 561 D HA -0.139 4.511 4.640 0.016 0.000 0.204 561 D C 1.698 178.001 176.300 0.006 0.000 0.976 561 D CA 1.642 55.620 54.000 -0.037 0.000 0.853 561 D CB -0.135 40.699 40.800 0.057 0.000 0.939 561 D HN 0.878 nan 8.370 nan 0.000 0.481 562 W N 0.081 121.404 121.300 0.039 0.000 2.770 562 W HA 0.162 4.830 4.660 0.013 0.000 0.256 562 W C 0.320 176.865 176.519 0.043 0.000 1.291 562 W CA -0.433 56.938 57.345 0.043 0.000 1.396 562 W CB -0.719 28.776 29.460 0.058 0.000 1.114 562 W HN -0.151 nan 8.180 nan 0.000 0.637 563 M N 2.338 121.580 119.600 -0.596 0.000 2.238 563 M HA 0.046 4.535 4.480 0.016 0.000 0.350 563 M C 1.374 177.586 176.300 -0.148 0.000 1.321 563 M CA 0.675 55.639 55.300 -0.561 0.000 1.097 563 M CB 1.571 33.669 32.600 -0.836 0.000 1.713 563 M HN -0.107 nan 8.290 nan 0.000 0.455 564 K N 3.379 123.791 120.400 0.019 0.000 2.103 564 K HA 0.161 4.490 4.320 0.016 0.000 0.215 564 K C 0.044 176.677 176.600 0.054 0.000 1.027 564 K CA 0.169 56.473 56.287 0.028 0.000 0.953 564 K CB 0.155 32.672 32.500 0.029 0.000 0.904 564 K HN 0.509 nan 8.250 nan 0.000 0.454 565 F N 2.021 121.988 119.950 0.028 0.000 2.412 565 F HA 0.387 4.920 4.527 0.010 0.000 0.348 565 F C -0.975 174.750 175.800 -0.126 0.000 1.102 565 F CA -0.773 57.223 58.000 -0.007 0.000 1.196 565 F CB 0.945 39.989 39.000 0.075 0.000 1.144 565 F HN 0.090 nan 8.300 nan 0.000 0.541 566 L N 6.351 126.949 121.223 -1.041 0.000 2.441 566 L HA 0.830 5.179 4.340 0.016 0.000 0.270 566 L C -0.799 175.230 176.870 -1.400 0.000 0.973 566 L CA 0.016 54.231 54.840 -1.041 0.000 0.842 566 L CB 1.428 43.146 42.059 -0.567 0.000 1.239 566 L HN 0.761 nan 8.230 nan 0.000 0.406 567 G N 2.911 110.834 108.800 -1.462 0.000 2.708 567 G HA2 0.605 4.575 3.960 0.016 0.000 0.289 567 G HA3 0.605 4.575 3.960 0.016 0.000 0.289 567 G C -1.056 173.690 174.900 -0.256 0.000 1.416 567 G CA -0.177 44.446 45.100 -0.796 0.000 0.829 567 G HN 0.928 nan 8.290 nan 0.000 0.480 568 V N -1.375 118.533 119.914 -0.011 0.000 3.003 568 V HA 0.795 4.924 4.120 0.016 0.000 0.305 568 V C 0.794 177.086 176.094 0.329 0.000 1.078 568 V CA -0.011 62.363 62.300 0.123 0.000 1.083 568 V CB 1.335 33.216 31.823 0.096 0.000 1.039 568 V HN 1.232 nan 8.190 nan 0.000 0.481 569 G N 3.738 112.712 108.800 0.290 0.000 2.475 569 G HA2 0.567 4.536 3.960 0.016 0.000 0.322 569 G HA3 0.567 4.536 3.960 0.016 0.000 0.322 569 G C -2.195 172.819 174.900 0.190 0.000 1.044 569 G CA -1.206 44.042 45.100 0.246 0.000 1.047 569 G HN 0.778 nan 8.290 nan 0.000 0.436 570 P HA 0.443 nan 4.420 nan 0.000 0.272 570 P C 0.779 178.182 177.300 0.171 0.000 1.230 570 P CA 0.587 63.807 63.100 0.200 0.000 0.788 570 P CB 1.970 33.818 31.700 0.247 0.000 0.949 571 G N 0.880 109.782 108.800 0.171 0.000 2.233 571 G HA2 0.033 4.003 3.960 0.016 0.000 0.162 571 G HA3 0.033 4.003 3.960 0.016 0.000 0.162 571 G C -1.378 173.632 174.900 0.183 0.000 1.327 571 G CA -0.456 44.745 45.100 0.168 0.000 1.187 571 G HN 0.588 nan 8.290 nan 0.000 0.479 572 T N 1.065 115.733 114.554 0.189 0.000 2.840 572 T HA 0.668 5.027 4.350 0.016 0.000 0.287 572 T C 0.704 175.527 174.700 0.206 0.000 0.991 572 T CA 0.426 62.650 62.100 0.207 0.000 0.964 572 T CB 1.243 70.240 68.868 0.215 0.000 0.954 572 T HN 1.310 nan 8.240 nan 0.000 0.438 573 G N 2.099 111.027 108.800 0.214 0.000 2.588 573 G HA2 0.719 4.689 3.960 0.016 0.000 0.278 573 G HA3 0.719 4.689 3.960 0.016 0.000 0.278 573 G C -0.190 174.839 174.900 0.214 0.000 1.307 573 G CA -0.685 44.543 45.100 0.213 0.000 1.016 573 G HN 0.909 nan 8.290 nan 0.000 0.503 574 I N -3.775 116.919 120.570 0.206 0.000 3.042 574 I HA 0.759 4.938 4.170 0.016 0.000 0.310 574 I C -1.136 175.083 176.117 0.171 0.000 1.117 574 I CA -1.274 60.139 61.300 0.187 0.000 1.003 574 I CB 2.352 40.458 38.000 0.176 0.000 1.228 574 I HN 0.266 nan 8.210 nan 0.000 0.443 575 V N 4.086 124.089 119.914 0.148 0.000 2.448 575 V HA 0.383 4.512 4.120 0.016 0.000 0.295 575 V C 0.228 176.376 176.094 0.090 0.000 1.025 575 V CA -0.686 61.686 62.300 0.121 0.000 0.859 575 V CB 1.583 33.483 31.823 0.128 0.000 0.988 575 V HN 0.539 nan 8.190 nan 0.000 0.431 576 L N 5.606 126.871 121.223 0.069 0.000 2.540 576 L HA 0.216 4.565 4.340 0.016 0.000 0.276 576 L C 1.589 178.481 176.870 0.036 0.000 1.212 576 L CA 0.276 55.144 54.840 0.046 0.000 0.893 576 L CB 0.230 42.312 42.059 0.039 0.000 1.138 576 L HN 0.815 nan 8.230 nan 0.000 0.491 577 R N 1.282 121.792 120.500 0.017 0.000 2.335 577 R HA 0.150 4.500 4.340 0.016 0.000 0.210 577 R C -0.061 176.239 176.300 -0.000 0.000 0.892 577 R CA -0.121 55.986 56.100 0.013 0.000 1.048 577 R CB 0.097 30.401 30.300 0.006 0.000 1.067 577 R HN 0.774 nan 8.270 nan 0.000 0.524 578 N N -0.609 118.085 118.700 -0.010 0.000 2.647 578 N HA 0.562 5.312 4.740 0.016 0.000 0.266 578 N C -0.395 175.101 175.510 -0.022 0.000 1.373 578 N CA -0.113 52.926 53.050 -0.017 0.000 0.807 578 N CB 1.691 40.164 38.487 -0.022 0.000 1.513 578 N HN 0.144 nan 8.380 nan 0.000 0.505 579 G N -0.760 108.017 108.800 -0.038 0.000 2.757 579 G HA2 -0.129 3.840 3.960 0.016 0.000 0.638 579 G HA3 -0.129 3.840 3.960 0.016 0.000 0.638 579 G C -1.922 172.907 174.900 -0.119 0.000 1.344 579 G CA -0.340 44.722 45.100 -0.063 0.000 0.855 579 G HN 0.672 nan 8.290 nan 0.000 0.537 580 P HA -0.041 nan 4.420 nan 0.000 0.225 580 P C 0.701 177.706 177.300 -0.490 0.000 1.148 580 P CA 1.604 64.478 63.100 -0.378 0.000 0.779 580 P CB -0.137 31.249 31.700 -0.524 0.000 0.780 581 H N -1.500 117.524 119.070 -0.077 0.000 2.528 581 H HA 0.224 4.789 4.556 0.016 0.000 0.282 581 H C 0.716 176.003 175.328 -0.068 0.000 1.097 581 H CA -0.570 55.423 56.048 -0.091 0.000 1.121 581 H CB 0.067 29.749 29.762 -0.133 0.000 1.590 581 H HN 0.026 nan 8.280 nan 0.000 0.553 582 K N 0.878 121.283 120.400 0.007 0.000 2.530 582 K HA 0.007 4.337 4.320 0.016 0.000 0.280 582 K C 1.026 177.635 176.600 0.014 0.000 1.004 582 K CA 1.306 57.599 56.287 0.011 0.000 1.071 582 K CB 0.026 32.523 32.500 -0.005 0.000 0.876 582 K HN 0.592 nan 8.250 nan 0.000 0.487 583 G N 3.245 112.062 108.800 0.028 0.000 2.234 583 G HA2 -0.304 3.666 3.960 0.016 0.000 0.235 583 G HA3 -0.304 3.666 3.960 0.016 0.000 0.235 583 G C 0.113 175.006 174.900 -0.012 0.000 0.997 583 G CA 0.222 45.336 45.100 0.022 0.000 0.623 583 G HN 0.717 nan 8.290 nan 0.000 0.514 584 R N 1.077 121.577 120.500 0.000 0.000 2.449 584 R HA 0.471 4.820 4.340 0.016 0.000 0.296 584 R C 0.275 176.597 176.300 0.037 0.000 1.047 584 R CA -0.280 55.819 56.100 -0.002 0.000 1.018 584 R CB -0.011 30.285 30.300 -0.007 0.000 0.962 584 R HN 0.318 nan 8.270 nan 0.000 0.428 585 I N 6.389 126.976 120.570 0.028 0.000 2.371 585 I HA 0.168 4.348 4.170 0.016 0.000 0.290 585 I C -0.126 176.119 176.117 0.214 0.000 1.028 585 I CA -0.369 60.992 61.300 0.102 0.000 1.345 585 I CB 1.016 39.037 38.000 0.034 0.000 1.407 585 I HN 0.422 nan 8.210 nan 0.000 0.501 586 L N 7.039 128.397 121.223 0.225 0.000 2.322 586 L HA 0.555 4.904 4.340 0.016 0.000 0.281 586 L C -0.649 176.374 176.870 0.256 0.000 1.014 586 L CA -0.740 54.255 54.840 0.259 0.000 0.815 586 L CB 1.883 44.067 42.059 0.209 0.000 1.247 586 L HN 0.417 nan 8.230 nan 0.000 0.421 587 I N 4.148 124.871 120.570 0.255 0.000 2.410 587 I HA 0.368 4.547 4.170 0.016 0.000 0.286 587 I C -2.355 173.866 176.117 0.173 0.000 1.009 587 I CA -2.521 58.885 61.300 0.177 0.000 1.111 587 I CB 1.660 39.697 38.000 0.062 0.000 1.262 587 I HN 0.196 nan 8.210 nan 0.000 0.443 588 P HA 0.210 nan 4.420 nan 0.000 0.271 588 P C -0.388 177.009 177.300 0.163 0.000 1.216 588 P CA 0.084 63.291 63.100 0.178 0.000 0.771 588 P CB 0.906 32.708 31.700 0.171 0.000 0.864 589 V N 1.326 121.345 119.914 0.175 0.000 3.182 589 V HA 0.874 5.004 4.120 0.016 0.000 0.308 589 V C -1.506 174.766 176.094 0.296 0.000 1.240 589 V CA -1.084 61.318 62.300 0.169 0.000 1.063 589 V CB 1.987 33.825 31.823 0.024 0.000 1.076 589 V HN 0.567 nan 8.190 nan 0.000 0.446 590 Y N -1.123 119.210 120.300 0.055 0.000 2.597 590 Y HA 0.943 5.507 4.550 0.023 0.000 0.340 590 Y C -0.444 175.518 175.900 0.103 0.000 1.097 590 Y CA -0.359 57.807 58.100 0.110 0.000 1.037 590 Y CB 1.213 39.774 38.460 0.168 0.000 1.305 590 Y HN 1.146 nan 8.280 nan 0.000 0.463 591 T N -1.067 113.608 114.554 0.201 0.000 2.916 591 T HA 0.830 5.190 4.350 0.016 0.000 0.292 591 T C -0.435 174.472 174.700 0.346 0.000 1.064 591 T CA -0.257 61.926 62.100 0.137 0.000 1.011 591 T CB 1.627 70.561 68.868 0.109 0.000 1.152 591 T HN 1.248 nan 8.240 nan 0.000 0.510 592 T N -0.642 114.136 114.554 0.374 0.000 2.926 592 T HA 0.745 5.105 4.350 0.016 0.000 0.289 592 T C -0.512 174.463 174.700 0.458 0.000 1.054 592 T CA -0.935 61.419 62.100 0.423 0.000 1.015 592 T CB 1.435 70.603 68.868 0.499 0.000 1.167 592 T HN 0.979 nan 8.240 nan 0.000 0.526 593 N N -0.094 118.865 118.700 0.432 0.000 2.619 593 N HA 0.399 5.148 4.740 0.016 0.000 0.294 593 N C 0.155 175.830 175.510 0.274 0.000 1.279 593 N CA -1.116 52.192 53.050 0.430 0.000 0.867 593 N CB 0.360 39.052 38.487 0.341 0.000 1.329 593 N HN 0.494 nan 8.380 nan 0.000 0.557 594 N N -0.845 117.985 118.700 0.216 0.000 2.467 594 N HA 0.024 4.774 4.740 0.016 0.000 0.184 594 N C 1.000 176.573 175.510 0.106 0.000 1.106 594 N CA 0.281 53.403 53.050 0.120 0.000 0.892 594 N CB 0.060 38.607 38.487 0.101 0.000 0.969 594 N HN 0.336 nan 8.380 nan 0.000 0.454 595 V N 0.554 120.538 119.914 0.116 0.000 2.346 595 V HA -0.092 4.038 4.120 0.016 0.000 0.244 595 V C 1.929 178.084 176.094 0.101 0.000 1.037 595 V CA 2.055 64.407 62.300 0.087 0.000 1.029 595 V CB -0.226 31.635 31.823 0.063 0.000 0.663 595 V HN 0.406 nan 8.190 nan 0.000 0.454 596 S N -3.275 112.506 115.700 0.136 0.000 2.787 596 S HA 0.184 4.663 4.470 0.016 0.000 0.255 596 S C 0.751 175.477 174.600 0.210 0.000 1.051 596 S CA 0.436 58.720 58.200 0.140 0.000 1.124 596 S CB 0.200 63.460 63.200 0.100 0.000 1.104 596 S HN 0.632 nan 8.310 nan 0.000 0.623 597 H N 2.354 121.492 119.070 0.113 0.000 1.452 597 H HA -0.273 4.293 4.556 0.017 0.000 0.090 597 H C 0.693 176.094 175.328 0.122 0.000 0.964 597 H CA 2.079 58.201 56.048 0.122 0.000 1.901 597 H CB -1.360 28.462 29.762 0.099 0.000 2.257 597 H HN 0.316 nan 8.280 nan 0.000 0.961 598 L N 0.620 121.659 121.223 -0.306 0.000 2.552 598 L HA -0.000 4.349 4.340 0.016 0.000 0.227 598 L C 1.993 178.850 176.870 -0.022 0.000 1.146 598 L CA 0.838 55.537 54.840 -0.236 0.000 0.858 598 L CB -0.354 41.482 42.059 -0.373 0.000 0.969 598 L HN 0.396 nan 8.230 nan 0.000 0.451 599 N N 0.090 118.808 118.700 0.028 0.000 2.333 599 N HA -0.000 4.749 4.740 0.016 0.000 0.178 599 N C 1.478 177.013 175.510 0.041 0.000 1.018 599 N CA 1.286 54.360 53.050 0.041 0.000 0.882 599 N CB 0.397 38.914 38.487 0.051 0.000 0.984 599 N HN 0.301 nan 8.380 nan 0.000 0.434 600 G N -0.803 108.036 108.800 0.064 0.000 4.517 600 G HA2 0.076 4.046 3.960 0.016 0.000 0.258 600 G HA3 0.076 4.046 3.960 0.016 0.000 0.258 600 G C 0.400 175.348 174.900 0.080 0.000 1.038 600 G CA 0.241 45.376 45.100 0.058 0.000 0.810 600 G HN 0.291 nan 8.290 nan 0.000 0.383 601 S N -0.796 114.974 115.700 0.116 0.000 2.787 601 S HA 0.226 4.706 4.470 0.016 0.000 0.255 601 S C 0.381 175.100 174.600 0.198 0.000 1.051 601 S CA -0.244 58.046 58.200 0.150 0.000 1.124 601 S CB 0.060 63.372 63.200 0.187 0.000 1.104 601 S HN 0.238 nan 8.310 nan 0.000 0.623 602 Q N 1.921 121.843 119.800 0.203 0.000 2.247 602 Q HA 0.341 4.691 4.340 0.016 0.000 0.288 602 Q C -0.850 175.293 176.000 0.239 0.000 1.079 602 Q CA 0.409 56.389 55.803 0.294 0.000 0.932 602 Q CB 0.456 29.373 28.738 0.297 0.000 1.133 602 Q HN 0.311 nan 8.270 nan 0.000 0.377 603 S N 1.753 117.629 115.700 0.293 0.000 2.736 603 S HA 0.266 4.746 4.470 0.016 0.000 0.285 603 S C -0.753 173.967 174.600 0.201 0.000 1.163 603 S CA -0.750 57.562 58.200 0.186 0.000 1.025 603 S CB 1.702 65.001 63.200 0.165 0.000 1.030 603 S HN 0.496 nan 8.310 nan 0.000 0.486 604 S N 3.456 119.206 115.700 0.083 0.000 2.576 604 S HA 0.620 5.100 4.470 0.016 0.000 0.276 604 S C 0.449 175.051 174.600 0.004 0.000 1.339 604 S CA -0.679 57.549 58.200 0.046 0.000 1.039 604 S CB 0.449 63.594 63.200 -0.092 0.000 0.902 604 S HN 0.852 nan 8.310 nan 0.000 0.516 605 R N -0.331 120.220 120.500 0.085 0.000 2.826 605 R HA 0.660 5.009 4.340 0.016 0.000 0.269 605 R C -1.812 174.643 176.300 0.258 0.000 1.031 605 R CA -0.943 55.266 56.100 0.182 0.000 0.900 605 R CB 0.321 30.768 30.300 0.244 0.000 1.318 605 R HN 0.508 nan 8.270 nan 0.000 0.447 606 I N -0.676 120.122 120.570 0.379 0.000 2.797 606 I HA 0.645 4.824 4.170 0.016 0.000 0.307 606 I C -0.106 176.192 176.117 0.301 0.000 1.033 606 I CA -1.268 60.227 61.300 0.326 0.000 1.071 606 I CB 1.662 39.883 38.000 0.368 0.000 1.255 606 I HN 0.717 nan 8.210 nan 0.000 0.445 607 I N 1.736 122.458 120.570 0.254 0.000 2.648 607 I HA 0.830 5.010 4.170 0.016 0.000 0.304 607 I C -1.234 175.130 176.117 0.412 0.000 1.009 607 I CA -0.823 60.631 61.300 0.256 0.000 1.114 607 I CB 1.972 40.035 38.000 0.105 0.000 1.293 607 I HN 0.845 nan 8.210 nan 0.000 0.449 608 Y N 1.661 122.147 120.300 0.310 0.000 2.588 608 Y HA 0.789 5.347 4.550 0.013 0.000 0.343 608 Y C -0.970 174.971 175.900 0.068 0.000 1.065 608 Y CA -1.238 56.999 58.100 0.227 0.000 1.038 608 Y CB 1.352 39.859 38.460 0.078 0.000 1.297 608 Y HN 0.686 nan 8.280 nan 0.000 0.467 609 S N 0.596 116.210 115.700 -0.144 0.000 2.557 609 S HA 0.408 4.888 4.470 0.016 0.000 0.291 609 S C -0.986 173.465 174.600 -0.247 0.000 1.116 609 S CA -0.606 57.258 58.200 -0.559 0.000 0.992 609 S CB 1.047 63.334 63.200 -1.522 0.000 1.028 609 S HN 0.773 nan 8.310 nan 0.000 0.484 610 D N 2.144 122.443 120.400 -0.168 0.000 2.398 610 D HA 0.133 4.782 4.640 0.016 0.000 0.210 610 D C -0.104 176.017 176.300 -0.299 0.000 1.094 610 D CA 0.285 54.192 54.000 -0.156 0.000 0.839 610 D CB 0.468 41.246 40.800 -0.036 0.000 0.963 610 D HN 0.740 nan 8.370 nan 0.000 0.506 611 D N -0.702 119.493 120.400 -0.340 0.000 2.892 611 D HA 0.009 4.659 4.640 0.016 0.000 0.291 611 D C -0.014 176.139 176.300 -0.245 0.000 1.341 611 D CA -0.643 53.176 54.000 -0.302 0.000 0.844 611 D CB -0.596 40.110 40.800 -0.156 0.000 1.093 611 D HN -0.016 nan 8.370 nan 0.000 0.480 612 H N -0.140 118.834 119.070 -0.160 0.000 2.862 612 H HA -0.144 4.421 4.556 0.015 0.000 0.290 612 H C 1.392 176.665 175.328 -0.092 0.000 1.211 612 H CA 1.090 57.089 56.048 -0.082 0.000 1.140 612 H CB -1.624 28.138 29.762 0.001 0.000 1.341 612 H HN 0.705 nan 8.280 nan 0.000 0.392 613 G N -0.404 108.154 108.800 -0.404 0.000 2.175 613 G HA2 -0.375 3.595 3.960 0.016 0.000 0.244 613 G HA3 -0.375 3.595 3.960 0.016 0.000 0.244 613 G C 1.062 175.796 174.900 -0.277 0.000 0.982 613 G CA 0.983 45.731 45.100 -0.587 0.000 0.641 613 G HN 0.573 nan 8.290 nan 0.000 0.527 614 K N 0.577 120.835 120.400 -0.236 0.000 2.001 614 K HA 0.060 4.390 4.320 0.016 0.000 0.208 614 K C 1.513 177.998 176.600 -0.192 0.000 1.048 614 K CA 1.907 58.121 56.287 -0.123 0.000 0.932 614 K CB -0.150 32.298 32.500 -0.086 0.000 0.715 614 K HN 0.685 nan 8.250 nan 0.000 0.437 615 T N -2.456 111.869 114.554 -0.382 0.000 2.908 615 T HA 0.495 4.854 4.350 0.016 0.000 0.290 615 T C -1.168 173.074 174.700 -0.763 0.000 1.034 615 T CA -0.966 60.897 62.100 -0.394 0.000 1.010 615 T CB 1.107 69.815 68.868 -0.266 0.000 1.068 615 T HN 0.231 nan 8.240 nan 0.000 0.481 616 W N 0.324 121.331 121.300 -0.489 0.000 2.844 616 W HA 0.631 5.299 4.660 0.013 0.000 0.340 616 W C -0.076 175.929 176.519 -0.857 0.000 1.093 616 W CA -0.682 56.357 57.345 -0.510 0.000 1.212 616 W CB 1.642 30.909 29.460 -0.321 0.000 1.422 616 W HN 0.705 nan 8.180 nan 0.000 0.515 617 H N 0.798 119.682 119.070 -0.310 0.000 2.930 617 H HA 0.624 5.189 4.556 0.015 0.000 0.371 617 H C -0.794 174.336 175.328 -0.330 0.000 1.169 617 H CA -1.025 54.758 56.048 -0.441 0.000 1.157 617 H CB 1.861 31.142 29.762 -0.803 0.000 1.789 617 H HN 0.538 nan 8.280 nan 0.000 0.547 618 A N 1.838 124.665 122.820 0.011 0.000 2.328 618 A HA 0.553 4.882 4.320 0.016 0.000 0.284 618 A C 0.859 178.600 177.584 0.262 0.000 1.160 618 A CA 0.108 52.216 52.037 0.117 0.000 0.818 618 A CB 0.367 19.411 19.000 0.073 0.000 1.087 618 A HN 0.757 nan 8.150 nan 0.000 0.504 619 G N 1.034 110.050 108.800 0.359 0.000 2.621 619 G HA2 0.449 4.418 3.960 0.016 0.000 0.271 619 G HA3 0.449 4.418 3.960 0.016 0.000 0.271 619 G C -0.076 174.988 174.900 0.274 0.000 1.236 619 G CA -0.575 44.719 45.100 0.324 0.000 0.958 619 G HN 0.803 nan 8.290 nan 0.000 0.512 620 E N -0.624 119.724 120.200 0.246 0.000 2.392 620 E HA 0.403 4.763 4.350 0.016 0.000 0.259 620 E C 0.439 177.266 176.600 0.378 0.000 1.108 620 E CA -0.319 56.242 56.400 0.268 0.000 0.916 620 E CB 1.058 30.886 29.700 0.213 0.000 0.989 620 E HN 0.529 nan 8.360 nan 0.000 0.432 621 A N 1.712 124.681 122.820 0.248 0.000 2.407 621 A HA 0.091 4.420 4.320 0.016 0.000 0.248 621 A C 1.264 178.930 177.584 0.137 0.000 1.082 621 A CA -0.505 51.630 52.037 0.164 0.000 0.785 621 A CB 0.569 19.613 19.000 0.074 0.000 1.020 621 A HN 0.510 nan 8.150 nan 0.000 0.489 622 V N 2.066 121.880 119.914 -0.167 0.000 2.380 622 V HA -0.235 3.895 4.120 0.016 0.000 0.251 622 V C 1.764 177.827 176.094 -0.051 0.000 1.063 622 V CA 2.354 64.487 62.300 -0.279 0.000 1.055 622 V CB -0.796 30.711 31.823 -0.528 0.000 0.657 622 V HN 0.861 nan 8.190 nan 0.000 0.455 623 N N -0.397 118.270 118.700 -0.055 0.000 2.461 623 N HA -0.016 4.734 4.740 0.016 0.000 0.188 623 N C 0.143 175.607 175.510 -0.076 0.000 1.134 623 N CA 0.303 53.326 53.050 -0.045 0.000 0.878 623 N CB -0.232 38.233 38.487 -0.037 0.000 0.972 623 N HN 0.475 nan 8.380 nan 0.000 0.456 624 D N 1.887 122.231 120.400 -0.092 0.000 2.358 624 D HA 0.096 4.746 4.640 0.016 0.000 0.258 624 D C 0.450 176.761 176.300 0.019 0.000 1.223 624 D CA 0.152 54.046 54.000 -0.177 0.000 0.886 624 D CB 0.133 40.828 40.800 -0.174 0.000 1.120 624 D HN 0.058 nan 8.370 nan 0.000 0.482 625 N N 1.392 120.136 118.700 0.073 0.000 2.741 625 N HA -0.249 4.501 4.740 0.016 0.000 0.250 625 N C 0.075 175.619 175.510 0.056 0.000 1.115 625 N CA 0.449 53.552 53.050 0.088 0.000 0.724 625 N CB -0.913 37.634 38.487 0.100 0.000 1.090 625 N HN 0.531 nan 8.380 nan 0.000 0.558 626 R N 1.490 122.013 120.500 0.039 0.000 2.340 626 R HA 0.177 4.526 4.340 0.016 0.000 0.300 626 R C 0.183 176.497 176.300 0.023 0.000 1.069 626 R CA -0.150 55.968 56.100 0.030 0.000 0.984 626 R CB 0.658 30.967 30.300 0.015 0.000 1.003 626 R HN 0.185 nan 8.270 nan 0.000 0.459 627 Q N 3.377 123.189 119.800 0.021 0.000 2.294 627 Q HA 0.269 4.619 4.340 0.016 0.000 0.257 627 Q C -1.407 174.597 176.000 0.008 0.000 0.955 627 Q CA -0.450 55.362 55.803 0.015 0.000 0.936 627 Q CB 1.249 29.995 28.738 0.014 0.000 1.188 627 Q HN 0.406 nan 8.270 nan 0.000 0.420 628 V N 4.882 124.800 119.914 0.006 0.000 2.483 628 V HA 0.169 4.299 4.120 0.016 0.000 0.297 628 V C -0.678 175.416 176.094 0.000 0.000 1.027 628 V CA -0.727 61.574 62.300 0.001 0.000 0.855 628 V CB 1.747 33.570 31.823 -0.000 0.000 0.995 628 V HN 0.975 nan 8.190 nan 0.000 0.424 629 D N 4.371 124.769 120.400 -0.003 0.000 2.689 629 D HA -0.192 4.458 4.640 0.016 0.000 0.237 629 D C 1.332 177.632 176.300 -0.001 0.000 1.148 629 D CA 1.809 55.807 54.000 -0.003 0.000 0.656 629 D CB -1.060 39.738 40.800 -0.004 0.000 1.050 629 D HN 1.440 nan 8.370 nan 0.000 0.426 630 G N -0.726 108.075 108.800 0.001 0.000 2.205 630 G HA2 -0.341 3.629 3.960 0.016 0.000 0.261 630 G HA3 -0.341 3.629 3.960 0.016 0.000 0.261 630 G C 0.193 175.095 174.900 0.004 0.000 0.980 630 G CA 0.596 45.697 45.100 0.002 0.000 0.632 630 G HN 0.518 nan 8.290 nan 0.000 0.533 631 Q N -0.063 119.740 119.800 0.005 0.000 2.375 631 Q HA 0.516 4.866 4.340 0.016 0.000 0.271 631 Q C -0.318 175.688 176.000 0.011 0.000 1.074 631 Q CA -0.852 54.955 55.803 0.007 0.000 0.808 631 Q CB 1.900 30.641 28.738 0.005 0.000 1.327 631 Q HN 0.271 nan 8.270 nan 0.000 0.441 632 K N 2.238 122.647 120.400 0.015 0.000 2.237 632 K HA 0.396 4.726 4.320 0.016 0.000 0.270 632 K C 0.076 176.692 176.600 0.027 0.000 1.015 632 K CA -0.044 56.258 56.287 0.024 0.000 0.949 632 K CB 0.577 33.096 32.500 0.031 0.000 0.976 632 K HN 0.511 nan 8.250 nan 0.000 0.472 633 I N -2.226 118.364 120.570 0.033 0.000 3.170 633 I HA 0.489 4.668 4.170 0.016 0.000 0.312 633 I C -0.436 175.727 176.117 0.077 0.000 1.085 633 I CA -0.921 60.403 61.300 0.040 0.000 0.999 633 I CB 2.067 40.079 38.000 0.020 0.000 1.233 633 I HN 0.501 nan 8.210 nan 0.000 0.467 634 H N 0.981 120.022 119.070 -0.049 0.000 2.894 634 H HA 0.246 4.813 4.556 0.018 0.000 0.367 634 H C 0.253 175.515 175.328 -0.111 0.000 1.144 634 H CA 0.102 56.103 56.048 -0.077 0.000 1.180 634 H CB 2.581 32.268 29.762 -0.125 0.000 1.758 634 H HN 0.874 nan 8.280 nan 0.000 0.541 635 S N 1.976 117.439 115.700 -0.396 0.000 2.440 635 S HA -0.201 4.279 4.470 0.016 0.000 0.238 635 S C 1.779 176.228 174.600 -0.252 0.000 1.010 635 S CA 1.529 59.627 58.200 -0.169 0.000 0.972 635 S CB -0.306 62.876 63.200 -0.031 0.000 0.774 635 S HN 0.566 nan 8.310 nan 0.000 0.501 636 S N 1.098 116.514 115.700 -0.474 0.000 2.496 636 S HA 0.021 4.500 4.470 0.016 0.000 0.224 636 S C 1.563 175.944 174.600 -0.364 0.000 0.996 636 S CA 0.767 58.332 58.200 -1.058 0.000 0.927 636 S CB -0.582 61.601 63.200 -1.695 0.000 0.774 636 S HN 0.798 nan 8.310 nan 0.000 0.524 637 T N -0.571 113.894 114.554 -0.147 0.000 3.016 637 T HA 0.394 4.754 4.350 0.016 0.000 0.271 637 T C 0.575 175.269 174.700 -0.011 0.000 0.968 637 T CA -0.427 61.630 62.100 -0.070 0.000 0.891 637 T CB -0.409 68.410 68.868 -0.081 0.000 1.149 637 T HN 0.550 nan 8.240 nan 0.000 0.524 638 M N 1.453 121.055 119.600 0.004 0.000 2.245 638 M HA 0.502 4.991 4.480 0.016 0.000 0.330 638 M C -0.361 175.962 176.300 0.038 0.000 1.098 638 M CA 0.036 55.350 55.300 0.022 0.000 1.172 638 M CB 0.247 32.861 32.600 0.024 0.000 1.467 638 M HN -0.020 nan 8.290 nan 0.000 0.454 639 N N 2.567 121.287 118.700 0.032 0.000 2.725 639 N HA 0.289 5.039 4.740 0.016 0.000 0.248 639 N C -2.158 173.367 175.510 0.025 0.000 1.402 639 N CA -0.233 52.839 53.050 0.037 0.000 0.766 639 N CB 0.590 39.098 38.487 0.035 0.000 1.223 639 N HN 0.856 nan 8.380 nan 0.000 0.515 640 N N 1.876 120.590 118.700 0.024 0.000 2.653 640 N HA 0.156 4.905 4.740 0.016 0.000 0.261 640 N C 0.704 176.218 175.510 0.006 0.000 1.216 640 N CA -0.196 52.861 53.050 0.011 0.000 0.784 640 N CB 1.181 39.673 38.487 0.008 0.000 1.327 640 N HN 0.457 nan 8.380 nan 0.000 0.539 641 R N 2.120 122.618 120.500 -0.003 0.000 2.096 641 R HA -0.093 4.257 4.340 0.016 0.000 0.240 641 R C 1.691 177.969 176.300 -0.037 0.000 1.139 641 R CA 1.538 57.626 56.100 -0.020 0.000 0.952 641 R CB 0.090 30.369 30.300 -0.034 0.000 0.854 641 R HN 0.460 nan 8.270 nan 0.000 0.436 642 R N -0.339 120.140 120.500 -0.036 0.000 2.235 642 R HA -0.016 4.334 4.340 0.016 0.000 0.213 642 R C 1.412 177.695 176.300 -0.029 0.000 1.059 642 R CA 1.104 57.179 56.100 -0.042 0.000 0.997 642 R CB 0.004 30.282 30.300 -0.037 0.000 0.884 642 R HN 0.318 nan 8.270 nan 0.000 0.462 643 A N 0.167 122.978 122.820 -0.016 0.000 2.275 643 A HA 0.106 4.436 4.320 0.016 0.000 0.212 643 A C 0.228 177.812 177.584 -0.001 0.000 1.201 643 A CA -0.226 51.806 52.037 -0.010 0.000 0.843 643 A CB 0.093 19.090 19.000 -0.004 0.000 0.873 643 A HN 0.352 nan 8.150 nan 0.000 0.492 644 Q N 0.811 120.615 119.800 0.006 0.000 2.392 644 Q HA 0.290 4.639 4.340 0.016 0.000 0.262 644 Q C -0.936 175.078 176.000 0.023 0.000 1.003 644 Q CA 0.225 56.046 55.803 0.031 0.000 0.888 644 Q CB 0.366 29.133 28.738 0.047 0.000 1.260 644 Q HN 0.742 nan 8.270 nan 0.000 0.435 645 N N -0.735 117.982 118.700 0.028 0.000 2.287 645 N HA 0.377 5.127 4.740 0.016 0.000 0.289 645 N C -0.685 174.809 175.510 -0.027 0.000 1.066 645 N CA -0.711 52.336 53.050 -0.005 0.000 0.841 645 N CB 1.829 40.285 38.487 -0.052 0.000 1.599 645 N HN 0.590 nan 8.380 nan 0.000 0.476 646 T N -1.363 113.108 114.554 -0.137 0.000 1.594 646 T HA 0.369 4.728 4.350 0.016 0.000 0.179 646 T C -0.185 174.115 174.700 -0.667 0.000 0.686 646 T CA -0.359 61.448 62.100 -0.489 0.000 1.183 646 T CB -0.655 67.916 68.868 -0.496 0.000 3.378 646 T HN 0.436 nan 8.240 nan 0.000 0.412 647 E N 1.882 121.624 120.200 -0.764 0.000 2.442 647 E HA 0.424 4.783 4.350 0.016 0.000 0.262 647 E C -0.206 176.300 176.600 -0.157 0.000 1.004 647 E CA -0.108 56.081 56.400 -0.351 0.000 0.928 647 E CB 0.494 30.035 29.700 -0.265 0.000 0.937 647 E HN 0.705 nan 8.360 nan 0.000 0.446 648 S N 1.397 117.081 115.700 -0.027 0.000 2.651 648 S HA 0.624 5.104 4.470 0.016 0.000 0.279 648 S C -0.654 174.007 174.600 0.102 0.000 1.148 648 S CA -0.968 57.251 58.200 0.032 0.000 0.837 648 S CB 2.242 65.454 63.200 0.020 0.000 1.138 648 S HN 0.384 nan 8.310 nan 0.000 0.478 649 T N 0.153 114.811 114.554 0.174 0.000 2.876 649 T HA 0.666 5.026 4.350 0.016 0.000 0.289 649 T C -1.543 173.351 174.700 0.324 0.000 1.014 649 T CA -0.534 61.696 62.100 0.217 0.000 0.986 649 T CB 1.456 70.429 68.868 0.174 0.000 1.021 649 T HN 1.030 nan 8.240 nan 0.000 0.458 650 V N 5.523 125.615 119.914 0.296 0.000 2.604 650 V HA 0.886 5.015 4.120 0.016 0.000 0.305 650 V C -1.201 175.086 176.094 0.321 0.000 1.043 650 V CA -0.264 62.228 62.300 0.320 0.000 0.888 650 V CB 1.731 33.721 31.823 0.278 0.000 0.995 650 V HN 0.833 nan 8.190 nan 0.000 0.429 651 V N 5.981 126.107 119.914 0.352 0.000 2.841 651 V HA 0.497 4.626 4.120 0.016 0.000 0.310 651 V C -0.558 175.681 176.094 0.241 0.000 1.090 651 V CA -0.632 61.860 62.300 0.319 0.000 0.930 651 V CB 1.891 33.969 31.823 0.426 0.000 1.014 651 V HN 0.934 nan 8.190 nan 0.000 0.425 652 Q N 2.891 122.783 119.800 0.153 0.000 2.256 652 Q HA 0.671 5.020 4.340 0.016 0.000 0.257 652 Q C -1.272 174.737 176.000 0.016 0.000 0.936 652 Q CA -0.572 55.275 55.803 0.073 0.000 0.903 652 Q CB 1.703 30.453 28.738 0.018 0.000 1.263 652 Q HN 0.674 nan 8.270 nan 0.000 0.440 653 L N 2.602 123.859 121.223 0.056 0.000 2.454 653 L HA 0.229 4.578 4.340 0.016 0.000 0.256 653 L C 1.127 177.991 176.870 -0.009 0.000 1.136 653 L CA -0.787 54.101 54.840 0.079 0.000 0.804 653 L CB 0.436 42.565 42.059 0.116 0.000 1.181 653 L HN 0.725 nan 8.230 nan 0.000 0.469 654 N N 1.225 119.956 118.700 0.051 0.000 2.289 654 N HA -0.158 4.592 4.740 0.016 0.000 0.184 654 N C 1.234 176.754 175.510 0.015 0.000 1.016 654 N CA 0.998 54.063 53.050 0.025 0.000 0.872 654 N CB -0.407 38.132 38.487 0.088 0.000 0.973 654 N HN 0.606 nan 8.380 nan 0.000 0.433 655 N N -0.270 118.446 118.700 0.026 0.000 2.521 655 N HA 0.022 4.772 4.740 0.016 0.000 0.188 655 N C 1.135 176.648 175.510 0.005 0.000 1.146 655 N CA 1.046 54.104 53.050 0.014 0.000 0.893 655 N CB -0.130 38.368 38.487 0.019 0.000 0.975 655 N HN 0.221 nan 8.380 nan 0.000 0.451 656 G N -0.720 108.081 108.800 0.002 0.000 2.232 656 G HA2 -0.246 3.724 3.960 0.016 0.000 0.226 656 G HA3 -0.246 3.724 3.960 0.016 0.000 0.226 656 G C -0.541 174.360 174.900 0.002 0.000 0.996 656 G CA 0.083 45.181 45.100 -0.003 0.000 0.626 656 G HN 0.467 nan 8.290 nan 0.000 0.509 657 D N 0.469 120.877 120.400 0.012 0.000 2.399 657 D HA 0.467 5.117 4.640 0.016 0.000 0.241 657 D C 0.469 176.793 176.300 0.039 0.000 1.133 657 D CA 0.142 54.152 54.000 0.016 0.000 0.890 657 D CB 1.725 42.544 40.800 0.032 0.000 1.201 657 D HN 0.214 nan 8.370 nan 0.000 0.432 658 V N 3.383 123.316 119.914 0.032 0.000 2.435 658 V HA 0.254 4.383 4.120 0.016 0.000 0.290 658 V C 0.230 176.440 176.094 0.193 0.000 1.030 658 V CA -0.678 61.680 62.300 0.097 0.000 0.881 658 V CB 1.475 33.320 31.823 0.037 0.000 0.983 658 V HN 0.294 nan 8.190 nan 0.000 0.445 659 K N 4.275 124.795 120.400 0.200 0.000 2.206 659 K HA 0.603 4.933 4.320 0.016 0.000 0.264 659 K C -1.172 175.471 176.600 0.071 0.000 0.967 659 K CA -0.764 55.572 56.287 0.082 0.000 0.844 659 K CB 2.476 34.960 32.500 -0.026 0.000 1.099 659 K HN 0.438 nan 8.250 nan 0.000 0.441 660 L N 3.986 125.156 121.223 -0.087 0.000 2.316 660 L HA 0.431 4.780 4.340 0.016 0.000 0.280 660 L C -1.388 175.337 176.870 -0.241 0.000 1.006 660 L CA -0.382 54.401 54.840 -0.095 0.000 0.836 660 L CB 0.373 42.249 42.059 -0.305 0.000 1.221 660 L HN 0.393 nan 8.230 nan 0.000 0.418 661 F N 5.714 125.703 119.950 0.064 0.000 2.404 661 F HA 0.532 5.149 4.527 0.150 0.000 0.358 661 F C 0.264 176.068 175.800 0.007 0.000 1.120 661 F CA -0.322 57.717 58.000 0.065 0.000 1.144 661 F CB 0.910 39.974 39.000 0.106 0.000 1.133 661 F HN 0.268 nan 8.300 nan 0.000 0.495 662 M N 3.947 123.610 119.600 0.104 0.000 2.243 662 M HA 0.387 4.877 4.480 0.016 0.000 0.324 662 M C -0.066 176.243 176.300 0.015 0.000 1.031 662 M CA -0.717 54.590 55.300 0.012 0.000 0.949 662 M CB 2.152 34.715 32.600 -0.063 0.000 1.615 662 M HN 0.517 nan 8.290 nan 0.000 0.430 663 R N 1.766 122.246 120.500 -0.034 0.000 2.522 663 R HA 0.472 4.822 4.340 0.016 0.000 0.284 663 R C -0.243 176.096 176.300 0.065 0.000 1.032 663 R CA 0.570 56.651 56.100 -0.031 0.000 1.049 663 R CB 0.341 30.536 30.300 -0.174 0.000 0.956 663 R HN 0.952 nan 8.270 nan 0.000 0.422 664 G N 2.291 111.198 108.800 0.179 0.000 2.634 664 G HA2 0.344 4.313 3.960 0.016 0.000 0.309 664 G HA3 0.344 4.313 3.960 0.016 0.000 0.309 664 G C -0.722 174.257 174.900 0.132 0.000 1.299 664 G CA -0.794 44.412 45.100 0.176 0.000 0.798 664 G HN 0.526 nan 8.290 nan 0.000 0.490 665 L N 1.088 122.285 121.223 -0.043 0.000 3.110 665 L HA 0.221 4.571 4.340 0.016 0.000 0.266 665 L C 2.044 178.865 176.870 -0.082 0.000 1.257 665 L CA 0.505 55.251 54.840 -0.158 0.000 1.038 665 L CB 0.820 42.709 42.059 -0.283 0.000 1.395 665 L HN 0.713 nan 8.230 nan 0.000 0.566 666 T N -4.789 109.743 114.554 -0.035 0.000 3.065 666 T HA 0.188 4.548 4.350 0.016 0.000 0.252 666 T C 1.603 176.289 174.700 -0.024 0.000 1.099 666 T CA 0.659 62.741 62.100 -0.030 0.000 1.063 666 T CB 0.652 69.507 68.868 -0.021 0.000 0.948 666 T HN 0.392 nan 8.240 nan 0.000 0.506 667 G N 2.058 110.850 108.800 -0.013 0.000 2.225 667 G HA2 -0.211 3.758 3.960 0.016 0.000 0.254 667 G HA3 -0.211 3.758 3.960 0.016 0.000 0.254 667 G C -0.252 174.637 174.900 -0.018 0.000 0.988 667 G CA 0.345 45.438 45.100 -0.011 0.000 0.625 667 G HN 0.943 nan 8.290 nan 0.000 0.527 668 D N -0.976 119.415 120.400 -0.015 0.000 2.614 668 D HA 0.643 5.292 4.640 0.016 0.000 0.264 668 D C -0.251 176.053 176.300 0.006 0.000 1.092 668 D CA -1.203 52.782 54.000 -0.024 0.000 1.071 668 D CB 0.568 41.353 40.800 -0.024 0.000 1.443 668 D HN 0.509 nan 8.370 nan 0.000 0.528 669 L N 0.175 121.409 121.223 0.018 0.000 2.360 669 L HA 0.261 4.611 4.340 0.016 0.000 0.276 669 L C -0.540 176.438 176.870 0.181 0.000 1.121 669 L CA 0.605 55.503 54.840 0.096 0.000 0.845 669 L CB 0.091 42.197 42.059 0.079 0.000 1.143 669 L HN 0.290 nan 8.230 nan 0.000 0.452 670 Q N 4.473 124.359 119.800 0.144 0.000 2.316 670 Q HA 0.645 4.995 4.340 0.016 0.000 0.264 670 Q C -1.371 174.675 176.000 0.077 0.000 0.987 670 Q CA -0.856 55.000 55.803 0.089 0.000 0.852 670 Q CB 2.607 31.360 28.738 0.025 0.000 1.287 670 Q HN 0.513 nan 8.270 nan 0.000 0.448 671 V N 1.249 121.180 119.914 0.029 0.000 2.525 671 V HA 0.682 4.811 4.120 0.016 0.000 0.299 671 V C -0.558 175.469 176.094 -0.111 0.000 1.034 671 V CA -0.788 61.441 62.300 -0.117 0.000 0.863 671 V CB 1.510 33.284 31.823 -0.083 0.000 0.999 671 V HN 0.876 nan 8.190 nan 0.000 0.423 672 A N 3.342 126.058 122.820 -0.173 0.000 2.294 672 A HA 0.936 5.265 4.320 0.016 0.000 0.330 672 A C 0.010 177.673 177.584 0.131 0.000 1.133 672 A CA -0.490 51.504 52.037 -0.072 0.000 0.836 672 A CB 1.314 20.134 19.000 -0.299 0.000 1.190 672 A HN 0.722 nan 8.150 nan 0.000 0.492 673 T N 0.973 115.726 114.554 0.332 0.000 2.861 673 T HA 0.569 4.928 4.350 0.016 0.000 0.287 673 T C -0.497 174.402 174.700 0.333 0.000 1.003 673 T CA -0.331 61.962 62.100 0.322 0.000 0.977 673 T CB 1.388 70.340 68.868 0.141 0.000 0.996 673 T HN 0.788 nan 8.240 nan 0.000 0.448 674 S N 1.584 117.306 115.700 0.038 0.000 2.502 674 S HA 0.422 4.902 4.470 0.016 0.000 0.304 674 S C 0.503 174.977 174.600 -0.210 0.000 1.097 674 S CA -0.821 57.156 58.200 -0.371 0.000 1.045 674 S CB 0.744 63.264 63.200 -1.132 0.000 1.019 674 S HN 0.543 nan 8.310 nan 0.000 0.481 675 K N 2.270 122.565 120.400 -0.176 0.000 2.374 675 K HA 0.127 4.456 4.320 0.016 0.000 0.196 675 K C -0.197 176.339 176.600 -0.107 0.000 1.023 675 K CA 0.301 56.527 56.287 -0.102 0.000 1.103 675 K CB 0.168 32.631 32.500 -0.061 0.000 0.848 675 K HN 0.783 nan 8.250 nan 0.000 0.528 676 D N -0.585 119.698 120.400 -0.194 0.000 2.696 676 D HA 0.157 4.807 4.640 0.016 0.000 0.269 676 D C 0.730 176.810 176.300 -0.366 0.000 1.319 676 D CA -0.358 53.537 54.000 -0.176 0.000 0.826 676 D CB 0.187 40.876 40.800 -0.184 0.000 1.086 676 D HN 0.115 nan 8.370 nan 0.000 0.481 677 G N -0.375 108.246 108.800 -0.299 0.000 2.160 677 G HA2 0.018 3.988 3.960 0.016 0.000 0.244 677 G HA3 0.018 3.988 3.960 0.016 0.000 0.244 677 G C 1.103 175.727 174.900 -0.459 0.000 1.022 677 G CA 0.271 45.150 45.100 -0.367 0.000 0.741 677 G HN 1.453 nan 8.290 nan 0.000 0.508 678 G N -3.104 105.386 108.800 -0.516 0.000 2.176 678 G HA2 -0.133 3.836 3.960 0.016 0.000 0.232 678 G HA3 -0.133 3.836 3.960 0.016 0.000 0.232 678 G C 1.206 175.768 174.900 -0.563 0.000 0.986 678 G CA 0.982 45.753 45.100 -0.549 0.000 0.643 678 G HN 1.421 nan 8.290 nan 0.000 0.522 679 V N 0.972 120.544 119.914 -0.572 0.000 2.379 679 V HA 0.213 4.342 4.120 0.016 0.000 0.243 679 V C 1.770 177.654 176.094 -0.350 0.000 1.035 679 V CA 2.475 64.552 62.300 -0.372 0.000 1.035 679 V CB -0.164 31.449 31.823 -0.350 0.000 0.673 679 V HN 1.059 nan 8.190 nan 0.000 0.457 680 T N -2.986 111.275 114.554 -0.489 0.000 2.924 680 T HA 0.563 4.923 4.350 0.016 0.000 0.291 680 T C -1.419 172.910 174.700 -0.618 0.000 1.045 680 T CA -0.691 61.182 62.100 -0.377 0.000 1.015 680 T CB 1.955 70.731 68.868 -0.153 0.000 1.103 680 T HN 0.225 nan 8.240 nan 0.000 0.496 681 W N 0.621 121.920 121.300 -0.001 0.000 2.689 681 W HA 0.550 5.219 4.660 0.016 0.000 0.340 681 W C 0.280 176.797 176.519 -0.003 0.000 1.060 681 W CA -0.921 56.422 57.345 -0.003 0.000 1.218 681 W CB 1.163 30.623 29.460 0.001 0.000 1.410 681 W HN 0.573 nan 8.180 nan 0.000 0.528 682 E N 1.492 121.827 120.200 0.225 0.000 2.409 682 E HA 0.026 4.385 4.350 0.016 0.000 0.257 682 E C 0.941 177.611 176.600 0.118 0.000 1.150 682 E CA 0.018 56.492 56.400 0.124 0.000 0.942 682 E CB 0.664 30.419 29.700 0.093 0.000 0.979 682 E HN 0.485 nan 8.360 nan 0.000 0.447 683 K N 0.509 120.952 120.400 0.073 0.000 2.103 683 K HA -0.100 4.230 4.320 0.016 0.000 0.207 683 K C 0.125 176.750 176.600 0.042 0.000 1.048 683 K CA 1.093 57.412 56.287 0.055 0.000 0.930 683 K CB 0.083 32.604 32.500 0.036 0.000 0.716 683 K HN 0.383 nan 8.250 nan 0.000 0.444 684 D N 0.529 120.951 120.400 0.037 0.000 2.193 684 D HA 0.246 4.896 4.640 0.016 0.000 0.244 684 D C -0.310 175.997 176.300 0.011 0.000 1.064 684 D CA -0.253 53.757 54.000 0.015 0.000 0.845 684 D CB 1.423 42.225 40.800 0.005 0.000 1.148 684 D HN -0.014 nan 8.370 nan 0.000 0.464 685 I N 2.081 122.644 120.570 -0.011 0.000 2.325 685 I HA 0.076 4.255 4.170 0.016 0.000 0.291 685 I C 0.575 176.663 176.117 -0.049 0.000 1.019 685 I CA -0.676 60.606 61.300 -0.029 0.000 1.302 685 I CB 0.907 38.883 38.000 -0.041 0.000 1.401 685 I HN -0.034 nan 8.210 nan 0.000 0.485 686 K N 7.080 127.443 120.400 -0.060 0.000 2.276 686 K HA 0.330 4.659 4.320 0.016 0.000 0.283 686 K C -0.595 175.893 176.600 -0.187 0.000 1.044 686 K CA -0.072 56.125 56.287 -0.150 0.000 0.944 686 K CB 0.669 33.075 32.500 -0.156 0.000 1.012 686 K HN 0.448 nan 8.250 nan 0.000 0.472 687 R N 3.370 123.710 120.500 -0.265 0.000 2.514 687 R HA 0.322 4.672 4.340 0.016 0.000 0.301 687 R C -1.075 175.026 176.300 -0.332 0.000 0.962 687 R CA -0.755 55.236 56.100 -0.182 0.000 0.882 687 R CB 1.205 31.452 30.300 -0.088 0.000 1.143 687 R HN 0.528 nan 8.270 nan 0.000 0.452 688 Y N 2.824 123.169 120.300 0.074 0.000 2.447 688 Y HA 0.248 4.812 4.550 0.024 0.000 0.325 688 Y C -1.522 174.355 175.900 -0.037 0.000 0.976 688 Y CA -2.290 55.860 58.100 0.084 0.000 1.280 688 Y CB 1.540 40.127 38.460 0.211 0.000 1.104 688 Y HN 0.490 nan 8.280 nan 0.000 0.486 689 P HA -0.121 nan 4.420 nan 0.000 0.230 689 P C 0.452 177.721 177.300 -0.052 0.000 1.158 689 P CA 0.979 64.078 63.100 -0.003 0.000 0.769 689 P CB 0.527 32.227 31.700 0.000 0.000 0.807 690 Q N -0.407 119.380 119.800 -0.022 0.000 2.291 690 Q HA 0.002 4.352 4.340 0.016 0.000 0.205 690 Q C 0.610 176.383 176.000 -0.378 0.000 0.970 690 Q CA 0.813 56.544 55.803 -0.120 0.000 0.876 690 Q CB -0.303 28.483 28.738 0.081 0.000 0.935 690 Q HN 0.136 nan 8.270 nan 0.000 0.455 691 V N 1.199 120.849 119.914 -0.441 0.000 2.349 691 V HA 0.204 4.334 4.120 0.016 0.000 0.284 691 V C -0.299 175.584 176.094 -0.352 0.000 1.014 691 V CA -1.092 60.823 62.300 -0.642 0.000 0.826 691 V CB 1.504 32.682 31.823 -1.075 0.000 1.009 691 V HN 0.028 nan 8.190 nan 0.000 0.431 692 K N 2.878 123.123 120.400 -0.259 0.000 2.355 692 K HA 0.207 4.536 4.320 0.016 0.000 0.270 692 K C -0.576 175.965 176.600 -0.098 0.000 1.003 692 K CA -0.048 56.158 56.287 -0.134 0.000 0.957 692 K CB 0.582 33.027 32.500 -0.092 0.000 0.939 692 K HN 0.747 nan 8.250 nan 0.000 0.482 693 D N 3.358 123.733 120.400 -0.043 0.000 2.469 693 D HA 0.072 4.721 4.640 0.016 0.000 0.251 693 D C 0.064 176.390 176.300 0.043 0.000 1.173 693 D CA -0.682 53.319 54.000 0.002 0.000 0.882 693 D CB 1.515 42.325 40.800 0.017 0.000 1.129 693 D HN 0.241 nan 8.370 nan 0.000 0.549 694 V N 2.885 122.836 119.914 0.061 0.000 3.563 694 V HA 0.282 4.411 4.120 0.016 0.000 0.299 694 V C 0.216 176.421 176.094 0.185 0.000 1.290 694 V CA -0.352 62.005 62.300 0.095 0.000 1.201 694 V CB -1.857 30.015 31.823 0.082 0.000 1.045 694 V HN 0.642 nan 8.190 nan 0.000 0.425 695 Y N -1.539 118.760 120.300 -0.002 0.000 2.991 695 Y HA -0.081 4.481 4.550 0.020 0.000 0.124 695 Y C -0.559 175.343 175.900 0.003 0.000 2.010 695 Y CA 0.556 58.652 58.100 -0.006 0.000 1.007 695 Y CB -1.399 37.065 38.460 0.006 0.000 1.603 695 Y HN 0.487 nan 8.280 nan 0.000 0.346 696 V N 4.103 123.924 119.914 -0.154 0.000 3.204 696 V HA 0.404 4.533 4.120 0.016 0.000 0.298 696 V C -0.382 175.512 176.094 -0.333 0.000 1.328 696 V CA -0.587 61.577 62.300 -0.226 0.000 1.035 696 V CB 1.881 33.675 31.823 -0.049 0.000 1.095 696 V HN 0.515 nan 8.190 nan 0.000 0.442 697 Q N 4.447 123.846 119.800 -0.668 0.000 2.479 697 Q HA 0.307 4.656 4.340 0.016 0.000 0.267 697 Q C -0.623 175.165 176.000 -0.352 0.000 1.071 697 Q CA 0.331 55.706 55.803 -0.715 0.000 0.935 697 Q CB 0.894 28.705 28.738 -1.545 0.000 1.295 697 Q HN 0.849 nan 8.270 nan 0.000 0.476 698 M N -0.104 119.378 119.600 -0.196 0.000 2.664 698 M HA 0.614 5.103 4.480 0.016 0.000 0.279 698 M C -1.278 175.019 176.300 -0.004 0.000 1.275 698 M CA -0.907 54.362 55.300 -0.053 0.000 0.829 698 M CB 2.278 34.870 32.600 -0.013 0.000 1.727 698 M HN 0.541 nan 8.290 nan 0.000 0.459 699 S N 0.629 116.354 115.700 0.042 0.000 2.570 699 S HA 1.008 5.487 4.470 0.016 0.000 0.286 699 S C -1.098 173.522 174.600 0.033 0.000 1.099 699 S CA -0.317 57.923 58.200 0.068 0.000 0.913 699 S CB 2.138 65.407 63.200 0.116 0.000 1.085 699 S HN 1.413 nan 8.310 nan 0.000 0.480 700 A N 1.740 124.577 122.820 0.028 0.000 2.520 700 A HA 0.837 5.166 4.320 0.016 0.000 0.298 700 A C -0.730 176.900 177.584 0.077 0.000 1.051 700 A CA -0.955 51.052 52.037 -0.049 0.000 0.690 700 A CB 1.004 19.767 19.000 -0.395 0.000 1.281 700 A HN 1.633 nan 8.150 nan 0.000 0.402 701 I N -0.937 119.697 120.570 0.107 0.000 2.865 701 I HA 0.524 4.704 4.170 0.016 0.000 0.302 701 I C -0.232 176.018 176.117 0.222 0.000 1.140 701 I CA -0.753 60.665 61.300 0.197 0.000 1.021 701 I CB 1.993 40.132 38.000 0.232 0.000 1.233 701 I HN 0.817 nan 8.210 nan 0.000 0.427 702 H N 2.570 121.749 119.070 0.182 0.000 2.629 702 H HA 0.434 4.995 4.556 0.008 0.000 0.357 702 H C -1.174 174.293 175.328 0.232 0.000 1.121 702 H CA 0.621 56.782 56.048 0.189 0.000 1.406 702 H CB 1.470 31.335 29.762 0.172 0.000 1.456 702 H HN 0.845 nan 8.280 nan 0.000 0.579 703 T N 5.102 119.562 114.554 -0.157 0.000 2.942 703 T HA 0.320 4.679 4.350 0.016 0.000 0.327 703 T C -1.011 173.719 174.700 0.049 0.000 1.360 703 T CA -0.882 61.293 62.100 0.125 0.000 1.055 703 T CB 0.814 69.903 68.868 0.368 0.000 1.261 703 T HN 0.461 nan 8.240 nan 0.000 0.485 704 M N 3.885 123.581 119.600 0.160 0.000 2.404 704 M HA 0.439 4.929 4.480 0.016 0.000 0.338 704 M C -0.554 175.833 176.300 0.146 0.000 1.150 704 M CA -0.613 54.779 55.300 0.154 0.000 1.016 704 M CB 1.295 33.970 32.600 0.125 0.000 1.672 704 M HN 0.687 nan 8.290 nan 0.000 0.448 705 H N 2.438 121.490 119.070 -0.030 0.000 3.018 705 H HA 0.185 4.752 4.556 0.018 0.000 0.334 705 H C -0.663 174.534 175.328 -0.218 0.000 0.983 705 H CA 0.159 56.000 56.048 -0.345 0.000 1.363 705 H CB 1.097 30.150 29.762 -1.182 0.000 1.668 705 H HN 0.856 nan 8.280 nan 0.000 0.513 706 E N 3.105 122.956 120.200 -0.582 0.000 2.440 706 E HA -0.246 4.113 4.350 0.016 0.000 0.246 706 E C 0.863 177.378 176.600 -0.140 0.000 1.165 706 E CA 0.789 56.969 56.400 -0.366 0.000 0.726 706 E CB -1.312 28.154 29.700 -0.390 0.000 1.271 706 E HN 1.131 nan 8.360 nan 0.000 0.397 707 G N -0.669 108.078 108.800 -0.089 0.000 2.184 707 G HA2 -0.337 3.632 3.960 0.016 0.000 0.264 707 G HA3 -0.337 3.632 3.960 0.016 0.000 0.264 707 G C 0.167 175.065 174.900 -0.004 0.000 0.975 707 G CA 0.844 45.925 45.100 -0.031 0.000 0.642 707 G HN 0.124 nan 8.290 nan 0.000 0.536 708 K N 0.440 120.856 120.400 0.028 0.000 2.208 708 K HA 0.582 4.912 4.320 0.016 0.000 0.247 708 K C -0.171 176.405 176.600 -0.041 0.000 0.953 708 K CA -0.789 55.490 56.287 -0.012 0.000 0.837 708 K CB 1.946 34.453 32.500 0.011 0.000 1.131 708 K HN 0.397 nan 8.250 nan 0.000 0.431 709 E N 1.669 121.722 120.200 -0.245 0.000 2.175 709 E HA 0.326 4.686 4.350 0.016 0.000 0.278 709 E C -1.203 175.114 176.600 -0.471 0.000 0.969 709 E CA -0.380 55.889 56.400 -0.220 0.000 0.796 709 E CB 0.688 30.333 29.700 -0.091 0.000 1.104 709 E HN 0.356 nan 8.360 nan 0.000 0.395 710 Y N 2.371 122.601 120.300 -0.115 0.000 2.609 710 Y HA 0.525 5.080 4.550 0.008 0.000 0.342 710 Y C -0.218 175.599 175.900 -0.138 0.000 1.058 710 Y CA -0.942 57.115 58.100 -0.071 0.000 1.055 710 Y CB 1.654 40.171 38.460 0.094 0.000 1.292 710 Y HN 0.376 nan 8.280 nan 0.000 0.476 711 I N 2.716 123.312 120.570 0.044 0.000 2.545 711 I HA 0.444 4.623 4.170 0.016 0.000 0.292 711 I C -1.093 175.022 176.117 -0.004 0.000 1.040 711 I CA -0.679 60.625 61.300 0.007 0.000 1.068 711 I CB 1.960 39.953 38.000 -0.012 0.000 1.251 711 I HN 0.367 nan 8.210 nan 0.000 0.424 712 I N 6.621 127.200 120.570 0.015 0.000 2.354 712 I HA 0.466 4.645 4.170 0.016 0.000 0.292 712 I C -0.771 175.367 176.117 0.035 0.000 0.989 712 I CA -0.563 60.743 61.300 0.010 0.000 1.188 712 I CB 1.875 39.851 38.000 -0.039 0.000 1.342 712 I HN 0.354 nan 8.210 nan 0.000 0.457 713 L N 5.542 126.820 121.223 0.092 0.000 2.410 713 L HA 0.570 4.919 4.340 0.016 0.000 0.270 713 L C -0.700 176.231 176.870 0.102 0.000 0.983 713 L CA -0.062 54.810 54.840 0.055 0.000 0.822 713 L CB 1.970 44.036 42.059 0.012 0.000 1.285 713 L HN 0.603 nan 8.230 nan 0.000 0.409 714 S N 4.152 119.899 115.700 0.078 0.000 2.482 714 S HA 0.825 5.304 4.470 0.016 0.000 0.303 714 S C -1.014 173.667 174.600 0.136 0.000 1.091 714 S CA -0.556 57.685 58.200 0.069 0.000 1.057 714 S CB 0.997 64.253 63.200 0.093 0.000 1.031 714 S HN 0.870 nan 8.310 nan 0.000 0.485 715 N N 1.724 120.506 118.700 0.136 0.000 3.261 715 N HA 0.419 5.169 4.740 0.016 0.000 0.248 715 N C -1.103 174.492 175.510 0.142 0.000 1.498 715 N CA -0.634 52.544 53.050 0.214 0.000 0.884 715 N CB 0.712 39.268 38.487 0.114 0.000 1.428 715 N HN 0.627 nan 8.380 nan 0.000 0.517 716 A N -0.721 122.241 122.820 0.237 0.000 2.511 716 A HA 0.503 4.832 4.320 0.016 0.000 0.242 716 A C 1.374 178.965 177.584 0.011 0.000 1.069 716 A CA 0.435 52.559 52.037 0.146 0.000 0.763 716 A CB -0.686 18.448 19.000 0.223 0.000 1.001 716 A HN 0.896 nan 8.150 nan 0.000 0.498 717 G N 1.150 109.901 108.800 -0.081 0.000 2.683 717 G HA2 0.484 4.453 3.960 0.016 0.000 0.213 717 G HA3 0.484 4.453 3.960 0.016 0.000 0.213 717 G C 1.024 175.900 174.900 -0.039 0.000 1.142 717 G CA 0.822 45.879 45.100 -0.072 0.000 0.793 717 G HN 2.270 nan 8.290 nan 0.000 0.534 718 G N 0.036 108.831 108.800 -0.009 0.000 2.685 718 G HA2 -0.114 3.855 3.960 0.016 0.000 0.387 718 G HA3 -0.114 3.855 3.960 0.016 0.000 0.387 718 G C -1.235 173.664 174.900 -0.001 0.000 1.324 718 G CA -0.078 45.026 45.100 0.008 0.000 0.878 718 G HN 0.078 nan 8.290 nan 0.000 0.527 719 P HA -0.004 nan 4.420 nan 0.000 0.220 719 P C 0.938 178.258 177.300 0.033 0.000 1.148 719 P CA 1.367 64.474 63.100 0.012 0.000 0.803 719 P CB 0.162 31.868 31.700 0.009 0.000 0.782 720 K N -0.447 119.983 120.400 0.049 0.000 2.415 720 K HA 0.365 4.694 4.320 0.016 0.000 0.275 720 K C 0.633 177.293 176.600 0.101 0.000 1.019 720 K CA -0.855 55.476 56.287 0.074 0.000 1.173 720 K CB 0.581 33.126 32.500 0.074 0.000 1.602 720 K HN -0.282 nan 8.250 nan 0.000 0.717 721 R N 2.452 123.031 120.500 0.132 0.000 3.268 721 R HA 0.030 4.379 4.340 0.016 0.000 0.217 721 R C -0.457 175.973 176.300 0.217 0.000 1.568 721 R CA 0.155 56.361 56.100 0.177 0.000 1.322 721 R CB -0.503 29.915 30.300 0.196 0.000 1.280 721 R HN 0.553 nan 8.270 nan 0.000 0.667 722 E N 0.019 120.336 120.200 0.194 0.000 2.437 722 E HA 0.186 4.545 4.350 0.016 0.000 0.280 722 E C -1.014 175.633 176.600 0.079 0.000 1.044 722 E CA -1.191 55.321 56.400 0.187 0.000 0.826 722 E CB 0.826 30.603 29.700 0.129 0.000 1.358 722 E HN 0.025 nan 8.360 nan 0.000 0.459 723 N N -0.299 118.407 118.700 0.010 0.000 2.663 723 N HA -0.112 4.637 4.740 0.016 0.000 0.263 723 N C -0.265 174.997 175.510 -0.414 0.000 1.109 723 N CA 1.170 54.128 53.050 -0.155 0.000 0.701 723 N CB -1.217 37.206 38.487 -0.108 0.000 0.879 723 N HN 0.778 nan 8.380 nan 0.000 0.550 724 G N 0.743 109.033 108.800 -0.850 0.000 2.305 724 G HA2 0.299 4.268 3.960 0.016 0.000 0.243 724 G HA3 0.299 4.268 3.960 0.016 0.000 0.243 724 G C 0.525 174.816 174.900 -1.015 0.000 1.288 724 G CA -0.127 43.826 45.100 -1.911 0.000 0.901 724 G HN 0.273 nan 8.290 nan 0.000 0.516 725 M N 1.632 120.734 119.600 -0.831 0.000 2.535 725 M HA 0.339 4.829 4.480 0.016 0.000 0.314 725 M C -0.661 175.247 176.300 -0.654 0.000 1.153 725 M CA -0.938 53.956 55.300 -0.676 0.000 0.924 725 M CB 2.068 34.218 32.600 -0.750 0.000 1.710 725 M HN 0.130 nan 8.290 nan 0.000 0.451 726 V N 3.734 123.292 119.914 -0.595 0.000 2.293 726 V HA 0.295 4.424 4.120 0.016 0.000 0.275 726 V C -0.171 175.627 176.094 -0.493 0.000 1.021 726 V CA -0.712 61.305 62.300 -0.472 0.000 0.815 726 V CB 0.564 32.131 31.823 -0.427 0.000 1.025 726 V HN 0.669 nan 8.190 nan 0.000 0.448 727 H N 4.606 123.575 119.070 -0.169 0.000 2.548 727 H HA 0.479 5.024 4.556 -0.017 0.000 0.331 727 H C -0.516 174.817 175.328 0.009 0.000 1.093 727 H CA -0.547 55.426 56.048 -0.125 0.000 1.367 727 H CB 2.486 32.147 29.762 -0.168 0.000 1.455 727 H HN 0.426 nan 8.280 nan 0.000 0.519 728 L N 2.441 123.693 121.223 0.049 0.000 2.333 728 L HA 0.581 4.931 4.340 0.016 0.000 0.280 728 L C -0.744 176.113 176.870 -0.021 0.000 1.004 728 L CA -0.484 54.326 54.840 -0.050 0.000 0.820 728 L CB 1.188 43.065 42.059 -0.302 0.000 1.247 728 L HN 0.725 nan 8.230 nan 0.000 0.416 729 A N 5.188 127.875 122.820 -0.221 0.000 2.365 729 A HA 0.757 5.087 4.320 0.016 0.000 0.318 729 A C -0.706 176.750 177.584 -0.214 0.000 1.091 729 A CA -0.800 50.888 52.037 -0.580 0.000 0.763 729 A CB 1.042 19.077 19.000 -1.608 0.000 1.248 729 A HN 0.787 nan 8.150 nan 0.000 0.442 730 R N 1.764 122.135 120.500 -0.214 0.000 2.357 730 R HA 0.517 4.867 4.340 0.016 0.000 0.296 730 R C -1.224 174.902 176.300 -0.290 0.000 1.052 730 R CA -0.291 55.653 56.100 -0.260 0.000 0.988 730 R CB 0.807 30.992 30.300 -0.191 0.000 1.025 730 R HN 0.444 nan 8.270 nan 0.000 0.469 731 V N 5.358 125.101 119.914 -0.286 0.000 2.385 731 V HA 0.160 4.289 4.120 0.016 0.000 0.269 731 V C 0.187 176.202 176.094 -0.131 0.000 1.043 731 V CA -0.263 61.937 62.300 -0.168 0.000 0.906 731 V CB 1.027 32.793 31.823 -0.096 0.000 0.995 731 V HN 0.820 nan 8.190 nan 0.000 0.467 732 E N 3.291 123.440 120.200 -0.084 0.000 2.267 732 E HA 0.328 4.687 4.350 0.016 0.000 0.258 732 E C 0.736 177.322 176.600 -0.024 0.000 1.074 732 E CA -0.117 56.251 56.400 -0.053 0.000 0.915 732 E CB 1.246 30.927 29.700 -0.032 0.000 1.186 732 E HN 0.907 nan 8.360 nan 0.000 0.439 733 E N 1.159 121.349 120.200 -0.016 0.000 3.538 733 E HA -0.342 4.018 4.350 0.016 0.000 0.425 733 E C 0.247 176.849 176.600 0.004 0.000 1.612 733 E CA 1.749 58.147 56.400 -0.003 0.000 1.581 733 E CB -0.709 28.994 29.700 0.005 0.000 1.518 733 E HN 0.410 nan 8.360 nan 0.000 0.424 734 N N 1.715 120.422 118.700 0.012 0.000 2.327 734 N HA 0.246 4.995 4.740 0.016 0.000 0.231 734 N C 0.358 175.885 175.510 0.028 0.000 1.130 734 N CA 0.832 53.892 53.050 0.017 0.000 0.845 734 N CB 1.063 39.559 38.487 0.016 0.000 1.073 734 N HN 0.704 nan 8.380 nan 0.000 0.496 735 G N 0.220 109.038 108.800 0.029 0.000 2.175 735 G HA2 -0.185 3.784 3.960 0.016 0.000 0.182 735 G HA3 -0.185 3.784 3.960 0.016 0.000 0.182 735 G C -0.002 174.935 174.900 0.060 0.000 1.003 735 G CA -0.530 44.597 45.100 0.044 0.000 0.666 735 G HN 0.300 nan 8.290 nan 0.000 0.506 736 E N -0.372 119.864 120.200 0.059 0.000 2.369 736 E HA 0.621 4.981 4.350 0.016 0.000 0.255 736 E C 0.159 176.786 176.600 0.045 0.000 1.172 736 E CA -0.135 56.329 56.400 0.106 0.000 0.932 736 E CB 0.900 30.664 29.700 0.107 0.000 1.040 736 E HN 0.311 nan 8.360 nan 0.000 0.454 737 L N 0.494 121.754 121.223 0.062 0.000 2.354 737 L HA 0.397 4.746 4.340 0.016 0.000 0.269 737 L C -0.318 176.401 176.870 -0.252 0.000 1.005 737 L CA -0.623 54.062 54.840 -0.258 0.000 0.819 737 L CB 2.206 43.871 42.059 -0.656 0.000 1.311 737 L HN 0.380 nan 8.230 nan 0.000 0.423 738 T N 0.392 114.730 114.554 -0.360 0.000 2.833 738 T HA 0.302 4.661 4.350 0.016 0.000 0.297 738 T C -0.994 173.508 174.700 -0.330 0.000 1.015 738 T CA -0.354 61.620 62.100 -0.209 0.000 0.963 738 T CB 0.359 69.180 68.868 -0.079 0.000 0.955 738 T HN 0.275 nan 8.240 nan 0.000 0.449 739 W N 4.676 125.959 121.300 -0.028 0.000 2.485 739 W HA 0.322 4.965 4.660 -0.028 0.000 0.315 739 W C 1.093 177.552 176.519 -0.101 0.000 1.304 739 W CA -0.649 56.643 57.345 -0.089 0.000 1.345 739 W CB 0.139 29.583 29.460 -0.027 0.000 1.368 739 W HN 0.629 nan 8.180 nan 0.000 0.497 740 L N 2.612 123.842 121.223 0.011 0.000 2.130 740 L HA 0.110 4.459 4.340 0.016 0.000 0.200 740 L C 1.076 177.870 176.870 -0.126 0.000 1.075 740 L CA 1.013 55.831 54.840 -0.036 0.000 0.768 740 L CB -0.364 41.671 42.059 -0.040 0.000 0.933 740 L HN 0.096 nan 8.230 nan 0.000 0.451 741 K N -0.515 119.718 120.400 -0.278 0.000 2.477 741 K HA 0.438 4.768 4.320 0.016 0.000 0.255 741 K C -1.226 175.029 176.600 -0.576 0.000 0.952 741 K CA -0.503 55.573 56.287 -0.351 0.000 0.826 741 K CB 2.036 34.324 32.500 -0.352 0.000 1.331 741 K HN 0.001 nan 8.250 nan 0.000 0.437 742 H N 1.685 120.661 119.070 -0.156 0.000 2.854 742 H HA 0.280 4.842 4.556 0.009 0.000 0.275 742 H C -0.745 174.368 175.328 -0.359 0.000 1.198 742 H CA -0.618 55.301 56.048 -0.215 0.000 1.489 742 H CB 0.883 30.601 29.762 -0.073 0.000 1.519 742 H HN 0.363 nan 8.280 nan 0.000 0.503 743 N N 4.105 122.537 118.700 -0.446 0.000 2.422 743 N HA 0.193 4.943 4.740 0.016 0.000 0.266 743 N C -2.723 172.539 175.510 -0.412 0.000 1.007 743 N CA -1.605 51.110 53.050 -0.559 0.000 0.941 743 N CB 1.977 39.798 38.487 -1.109 0.000 1.115 743 N HN 0.232 nan 8.380 nan 0.000 0.492 744 P HA 0.150 nan 4.420 nan 0.000 0.267 744 P C 0.518 177.745 177.300 -0.122 0.000 1.205 744 P CA 0.007 62.965 63.100 -0.237 0.000 0.765 744 P CB 1.070 32.663 31.700 -0.179 0.000 0.828 745 I N 1.264 121.681 120.570 -0.256 0.000 4.456 745 I HA 0.189 4.369 4.170 0.016 0.000 0.329 745 I C -0.238 175.671 176.117 -0.346 0.000 1.313 745 I CA 0.408 61.548 61.300 -0.266 0.000 1.205 745 I CB 0.639 38.413 38.000 -0.377 0.000 1.179 745 I HN 0.202 nan 8.210 nan 0.000 0.419 746 Q N 1.825 121.383 119.800 -0.403 0.000 2.371 746 Q HA 0.310 4.660 4.340 0.016 0.000 0.244 746 Q C -1.484 174.376 176.000 -0.234 0.000 0.882 746 Q CA -0.497 55.112 55.803 -0.324 0.000 0.866 746 Q CB 1.227 29.749 28.738 -0.361 0.000 1.399 746 Q HN 0.041 nan 8.270 nan 0.000 0.432 747 K N 1.552 121.867 120.400 -0.142 0.000 2.180 747 K HA 0.747 5.076 4.320 0.016 0.000 0.251 747 K C 0.443 177.085 176.600 0.070 0.000 1.014 747 K CA 0.369 56.627 56.287 -0.049 0.000 0.913 747 K CB 0.521 33.007 32.500 -0.023 0.000 1.008 747 K HN 0.946 nan 8.250 nan 0.000 0.490 748 G N 0.838 109.717 108.800 0.132 0.000 2.642 748 G HA2 -0.217 3.752 3.960 0.016 0.000 0.231 748 G HA3 -0.217 3.752 3.960 0.016 0.000 0.231 748 G C -0.934 174.166 174.900 0.334 0.000 1.338 748 G CA -0.711 44.538 45.100 0.247 0.000 0.883 748 G HN 0.552 nan 8.290 nan 0.000 0.570 749 E N -0.464 119.956 120.200 0.366 0.000 2.529 749 E HA 0.394 4.754 4.350 0.016 0.000 0.259 749 E C -0.527 176.415 176.600 0.571 0.000 0.966 749 E CA 0.736 57.362 56.400 0.377 0.000 0.937 749 E CB 0.769 30.627 29.700 0.263 0.000 0.923 749 E HN 0.622 nan 8.360 nan 0.000 0.468 750 F N 0.862 120.950 119.950 0.229 0.000 2.605 750 F HA 0.474 4.988 4.527 -0.022 0.000 0.320 750 F C -0.545 175.276 175.800 0.033 0.000 1.159 750 F CA -0.305 57.772 58.000 0.127 0.000 0.999 750 F CB 1.038 40.058 39.000 0.034 0.000 1.258 750 F HN 0.474 nan 8.300 nan 0.000 0.464 751 A N 4.205 126.714 122.820 -0.518 0.000 3.141 751 A HA 0.495 4.824 4.320 0.016 0.000 0.187 751 A C -1.084 176.330 177.584 -0.283 0.000 1.089 751 A CA -0.463 51.400 52.037 -0.291 0.000 1.284 751 A CB -0.295 18.471 19.000 -0.389 0.000 1.762 751 A HN 0.662 nan 8.150 nan 0.000 0.626 752 Y N 1.467 121.519 120.300 -0.414 0.000 2.550 752 Y HA 0.308 4.884 4.550 0.044 0.000 0.343 752 Y C 0.656 176.408 175.900 -0.247 0.000 1.245 752 Y CA 1.082 59.036 58.100 -0.243 0.000 1.462 752 Y CB 0.430 38.792 38.460 -0.163 0.000 1.340 752 Y HN 0.867 nan 8.280 nan 0.000 0.604 753 N N -0.659 118.060 118.700 0.031 0.000 2.823 753 N HA 0.507 5.256 4.740 0.016 0.000 0.251 753 N C -1.904 173.690 175.510 0.140 0.000 1.392 753 N CA -1.026 52.075 53.050 0.085 0.000 0.864 753 N CB 2.136 40.690 38.487 0.111 0.000 1.481 753 N HN 0.341 nan 8.380 nan 0.000 0.508 754 S N 0.386 116.201 115.700 0.191 0.000 2.668 754 S HA 0.532 5.011 4.470 0.016 0.000 0.277 754 S C -1.574 173.170 174.600 0.240 0.000 1.170 754 S CA -0.724 57.596 58.200 0.201 0.000 0.994 754 S CB 0.198 63.518 63.200 0.199 0.000 1.051 754 S HN 0.526 nan 8.310 nan 0.000 0.484 755 L N 4.057 125.418 121.223 0.230 0.000 2.343 755 L HA 0.689 5.038 4.340 0.016 0.000 0.275 755 L C -0.094 176.927 176.870 0.253 0.000 1.056 755 L CA -0.588 54.405 54.840 0.255 0.000 0.804 755 L CB 1.450 43.657 42.059 0.246 0.000 1.203 755 L HN 0.543 nan 8.230 nan 0.000 0.440 756 Q N 1.617 121.574 119.800 0.262 0.000 2.379 756 Q HA 0.268 4.618 4.340 0.016 0.000 0.278 756 Q C -1.323 174.822 176.000 0.241 0.000 1.068 756 Q CA -0.678 55.273 55.803 0.246 0.000 0.816 756 Q CB 2.805 31.683 28.738 0.233 0.000 1.387 756 Q HN 0.552 nan 8.270 nan 0.000 0.413 757 E N 1.630 121.965 120.200 0.225 0.000 2.289 757 E HA 0.112 4.472 4.350 0.016 0.000 0.278 757 E C 0.020 176.598 176.600 -0.037 0.000 1.032 757 E CA -0.186 56.255 56.400 0.070 0.000 0.854 757 E CB 0.599 30.366 29.700 0.111 0.000 1.046 757 E HN 0.307 nan 8.360 nan 0.000 0.409 758 L N 3.465 124.582 121.223 -0.178 0.000 2.513 758 L HA 0.365 4.714 4.340 0.016 0.000 0.222 758 L C 0.847 177.653 176.870 -0.108 0.000 1.096 758 L CA 1.416 56.200 54.840 -0.094 0.000 0.857 758 L CB -0.482 41.532 42.059 -0.076 0.000 1.026 758 L HN 0.844 nan 8.230 nan 0.000 0.469 759 G N -0.429 108.263 108.800 -0.181 0.000 2.629 759 G HA2 -0.140 3.829 3.960 0.016 0.000 0.686 759 G HA3 -0.140 3.829 3.960 0.016 0.000 0.686 759 G C -0.022 174.799 174.900 -0.132 0.000 1.232 759 G CA -0.447 44.577 45.100 -0.126 0.000 0.803 759 G HN 0.130 nan 8.290 nan 0.000 0.638 760 N N -0.866 117.783 118.700 -0.085 0.000 2.725 760 N HA -0.120 4.629 4.740 0.016 0.000 0.249 760 N C 1.714 177.197 175.510 -0.046 0.000 1.103 760 N CA 3.013 56.031 53.050 -0.053 0.000 0.707 760 N CB -1.217 37.247 38.487 -0.038 0.000 1.043 760 N HN 2.677 nan 8.380 nan 0.000 0.553 761 G N -0.986 107.768 108.800 -0.076 0.000 2.148 761 G HA2 -0.319 3.650 3.960 0.016 0.000 0.254 761 G HA3 -0.319 3.650 3.960 0.016 0.000 0.254 761 G C -0.168 174.687 174.900 -0.075 0.000 0.981 761 G CA 0.806 45.913 45.100 0.010 0.000 0.670 761 G HN 0.598 nan 8.290 nan 0.000 0.528 762 E N -1.080 118.932 120.200 -0.313 0.000 2.221 762 E HA 0.719 5.078 4.350 0.016 0.000 0.268 762 E C -0.932 175.230 176.600 -0.730 0.000 0.933 762 E CA -0.834 55.379 56.400 -0.311 0.000 0.809 762 E CB 1.360 30.971 29.700 -0.148 0.000 1.190 762 E HN 0.292 nan 8.360 nan 0.000 0.406 763 Y N -0.803 119.250 120.300 -0.411 0.000 2.553 763 Y HA 0.578 5.141 4.550 0.023 0.000 0.347 763 Y C 0.349 175.867 175.900 -0.635 0.000 1.019 763 Y CA -0.975 56.785 58.100 -0.567 0.000 1.032 763 Y CB 2.441 40.349 38.460 -0.920 0.000 1.284 763 Y HN 0.600 nan 8.280 nan 0.000 0.466 764 G N 1.530 110.253 108.800 -0.129 0.000 2.481 764 G HA2 0.714 4.684 3.960 0.016 0.000 0.315 764 G HA3 0.714 4.684 3.960 0.016 0.000 0.315 764 G C -1.916 173.022 174.900 0.062 0.000 1.231 764 G CA -0.786 44.264 45.100 -0.082 0.000 0.968 764 G HN 0.661 nan 8.290 nan 0.000 0.482 765 I N 1.056 121.606 120.570 -0.032 0.000 2.569 765 I HA 0.575 4.755 4.170 0.016 0.000 0.290 765 I C -1.712 174.564 176.117 0.266 0.000 1.088 765 I CA -1.131 60.305 61.300 0.228 0.000 1.047 765 I CB 2.132 40.339 38.000 0.345 0.000 1.237 765 I HN 0.418 nan 8.210 nan 0.000 0.421 766 L N 9.209 130.632 121.223 0.334 0.000 2.313 766 L HA 0.640 4.989 4.340 0.016 0.000 0.283 766 L C -1.457 175.534 176.870 0.202 0.000 1.013 766 L CA -0.166 54.819 54.840 0.242 0.000 0.816 766 L CB 1.296 43.500 42.059 0.241 0.000 1.236 766 L HN 0.555 nan 8.230 nan 0.000 0.419 767 Y N 1.037 121.353 120.300 0.027 0.000 2.597 767 Y HA 0.648 5.204 4.550 0.010 0.000 0.340 767 Y C -1.055 174.739 175.900 -0.176 0.000 1.097 767 Y CA -1.239 56.785 58.100 -0.126 0.000 1.037 767 Y CB 0.973 39.322 38.460 -0.184 0.000 1.305 767 Y HN 0.567 nan 8.280 nan 0.000 0.463 768 E N 1.718 121.800 120.200 -0.197 0.000 2.229 768 E HA 0.333 4.693 4.350 0.016 0.000 0.283 768 E C -1.453 175.062 176.600 -0.141 0.000 1.030 768 E CA -0.381 55.820 56.400 -0.331 0.000 0.836 768 E CB 0.970 30.166 29.700 -0.839 0.000 1.068 768 E HN 0.733 nan 8.360 nan 0.000 0.401 769 H N 0.518 119.630 119.070 0.070 0.000 3.064 769 H HA 0.328 4.893 4.556 0.014 0.000 0.352 769 H C -1.505 174.031 175.328 0.347 0.000 1.260 769 H CA -0.598 55.620 56.048 0.284 0.000 1.160 769 H CB 1.617 31.607 29.762 0.380 0.000 1.879 769 H HN 0.459 nan 8.280 nan 0.000 0.544 770 T N 1.185 115.457 114.554 -0.470 0.000 2.893 770 T HA 0.718 5.078 4.350 0.016 0.000 0.291 770 T C -0.536 173.793 174.700 -0.619 0.000 1.028 770 T CA -0.949 60.906 62.100 -0.407 0.000 0.995 770 T CB 2.316 71.069 68.868 -0.191 0.000 1.051 770 T HN 0.645 nan 8.240 nan 0.000 0.470 771 E N 0.213 120.253 120.200 -0.267 0.000 2.413 771 E HA 0.430 4.790 4.350 0.016 0.000 0.277 771 E C -0.949 175.632 176.600 -0.032 0.000 0.958 771 E CA -1.260 55.091 56.400 -0.080 0.000 0.779 771 E CB 1.806 31.550 29.700 0.072 0.000 1.278 771 E HN 0.751 nan 8.360 nan 0.000 0.456 772 K N 0.377 120.777 120.400 -0.001 0.000 3.071 772 K HA -0.281 4.049 4.320 0.016 0.000 0.262 772 K C 0.501 177.093 176.600 -0.014 0.000 0.977 772 K CA 0.694 56.982 56.287 0.002 0.000 0.721 772 K CB -1.630 30.879 32.500 0.015 0.000 1.293 772 K HN 0.994 nan 8.250 nan 0.000 0.475 773 G N -0.017 108.766 108.800 -0.029 0.000 2.148 773 G HA2 -0.370 3.599 3.960 0.016 0.000 0.254 773 G HA3 -0.370 3.599 3.960 0.016 0.000 0.254 773 G C 0.009 174.879 174.900 -0.051 0.000 0.981 773 G CA 0.548 45.625 45.100 -0.038 0.000 0.670 773 G HN 0.490 nan 8.290 nan 0.000 0.528 774 Q N 0.499 120.264 119.800 -0.057 0.000 2.361 774 Q HA 0.226 4.576 4.340 0.016 0.000 0.276 774 Q C 0.432 176.373 176.000 -0.098 0.000 1.022 774 Q CA -0.169 55.598 55.803 -0.060 0.000 0.898 774 Q CB 0.357 29.064 28.738 -0.052 0.000 1.246 774 Q HN 0.422 nan 8.270 nan 0.000 0.410 775 N N 0.806 119.452 118.700 -0.090 0.000 2.508 775 N HA 0.131 4.880 4.740 0.016 0.000 0.264 775 N C -0.773 174.612 175.510 -0.208 0.000 1.216 775 N CA -0.062 52.907 53.050 -0.136 0.000 0.943 775 N CB 0.629 39.054 38.487 -0.104 0.000 1.113 775 N HN 0.632 nan 8.380 nan 0.000 0.447 776 A N 2.221 124.819 122.820 -0.370 0.000 2.515 776 A HA 0.249 4.579 4.320 0.016 0.000 0.263 776 A C -0.760 176.653 177.584 -0.284 0.000 1.096 776 A CA 0.435 52.038 52.037 -0.723 0.000 0.769 776 A CB -0.657 17.736 19.000 -1.010 0.000 1.040 776 A HN 0.601 nan 8.150 nan 0.000 0.505 777 Y N 0.162 120.429 120.300 -0.056 0.000 2.665 777 Y HA 0.506 5.074 4.550 0.031 0.000 0.336 777 Y C 0.772 176.679 175.900 0.012 0.000 1.085 777 Y CA -0.527 57.550 58.100 -0.037 0.000 1.096 777 Y CB 1.992 40.424 38.460 -0.047 0.000 1.301 777 Y HN 0.499 nan 8.280 nan 0.000 0.493 778 T N 2.742 117.413 114.554 0.195 0.000 2.837 778 T HA 0.466 4.825 4.350 0.016 0.000 0.285 778 T C -1.102 173.639 174.700 0.068 0.000 0.984 778 T CA -0.481 61.690 62.100 0.119 0.000 1.049 778 T CB 0.336 69.243 68.868 0.064 0.000 0.947 778 T HN 0.144 nan 8.240 nan 0.000 0.472 779 L N 3.388 124.618 121.223 0.012 0.000 2.272 779 L HA 0.514 4.863 4.340 0.016 0.000 0.289 779 L C 0.326 177.066 176.870 -0.216 0.000 1.032 779 L CA 0.171 54.966 54.840 -0.076 0.000 0.810 779 L CB 1.238 43.334 42.059 0.061 0.000 1.205 779 L HN 0.618 nan 8.230 nan 0.000 0.422 780 S N 2.626 118.065 115.700 -0.436 0.000 2.634 780 S HA 0.686 5.166 4.470 0.016 0.000 0.296 780 S C -1.110 173.214 174.600 -0.460 0.000 1.104 780 S CA -0.531 57.389 58.200 -0.466 0.000 0.920 780 S CB 2.008 64.928 63.200 -0.467 0.000 1.111 780 S HN 0.329 nan 8.310 nan 0.000 0.493 781 F N 1.441 121.207 119.950 -0.308 0.000 2.520 781 F HA 0.710 5.247 4.527 0.016 0.000 0.322 781 F C -0.346 175.517 175.800 0.104 0.000 1.103 781 F CA -0.557 57.406 58.000 -0.061 0.000 0.926 781 F CB 1.127 40.115 39.000 -0.021 0.000 1.154 781 F HN 0.472 nan 8.300 nan 0.000 0.453 782 R N 3.884 124.044 120.500 -0.567 0.000 2.771 782 R HA 0.433 4.783 4.340 0.016 0.000 0.274 782 R C -1.599 174.268 176.300 -0.722 0.000 0.987 782 R CA -1.314 54.548 56.100 -0.396 0.000 0.908 782 R CB 2.656 32.930 30.300 -0.043 0.000 1.213 782 R HN 0.617 nan 8.270 nan 0.000 0.468 783 K N 2.200 122.403 120.400 -0.328 0.000 2.207 783 K HA 0.525 4.855 4.320 0.016 0.000 0.255 783 K C -1.415 175.138 176.600 -0.077 0.000 0.941 783 K CA -0.543 55.609 56.287 -0.223 0.000 0.825 783 K CB 1.013 33.501 32.500 -0.021 0.000 1.119 783 K HN 0.440 nan 8.250 nan 0.000 0.430 784 F N 0.638 120.527 119.950 -0.102 0.000 2.643 784 F HA 0.566 5.087 4.527 -0.009 0.000 0.314 784 F C -0.945 174.937 175.800 0.136 0.000 1.096 784 F CA -1.167 56.763 58.000 -0.117 0.000 0.953 784 F CB 0.854 39.582 39.000 -0.454 0.000 1.345 784 F HN 0.567 nan 8.300 nan 0.000 0.468 785 N N -0.246 118.690 118.700 0.392 0.000 2.890 785 N HA 0.178 4.928 4.740 0.016 0.000 0.317 785 N C 0.174 175.972 175.510 0.480 0.000 1.355 785 N CA -0.991 52.294 53.050 0.391 0.000 0.803 785 N CB 0.350 38.988 38.487 0.251 0.000 1.465 785 N HN 0.976 nan 8.380 nan 0.000 0.591 786 W N 0.328 121.751 121.300 0.206 0.000 2.350 786 W HA -0.160 4.508 4.660 0.013 0.000 0.289 786 W C -0.022 176.496 176.519 -0.001 0.000 1.215 786 W CA 1.749 59.102 57.345 0.013 0.000 1.236 786 W CB -0.055 29.273 29.460 -0.220 0.000 1.130 786 W HN 0.499 nan 8.180 nan 0.000 0.541 787 D N -0.072 120.435 120.400 0.179 0.000 2.149 787 D HA -0.214 4.436 4.640 0.016 0.000 0.198 787 D C 1.746 178.041 176.300 -0.009 0.000 0.990 787 D CA 1.483 55.527 54.000 0.074 0.000 0.839 787 D CB -1.035 39.844 40.800 0.131 0.000 0.948 787 D HN 0.193 nan 8.370 nan 0.000 0.460 788 F N 1.089 121.000 119.950 -0.065 0.000 2.146 788 F HA -0.081 4.447 4.527 0.002 0.000 0.298 788 F C 2.026 177.656 175.800 -0.284 0.000 1.096 788 F CA 1.035 58.958 58.000 -0.128 0.000 1.275 788 F CB -0.239 38.735 39.000 -0.044 0.000 1.008 788 F HN -0.116 nan 8.300 nan 0.000 0.480 789 L N -0.132 120.829 121.223 -0.436 0.000 2.072 789 L HA -0.082 4.267 4.340 0.016 0.000 0.205 789 L C 1.658 178.043 176.870 -0.809 0.000 1.079 789 L CA 0.898 55.290 54.840 -0.747 0.000 0.752 789 L CB -0.793 40.761 42.059 -0.843 0.000 0.906 789 L HN 0.266 nan 8.230 nan 0.000 0.436 790 S N 0.000 115.208 115.700 -0.820 0.000 2.498 790 S HA 0.000 4.479 4.470 0.016 0.000 0.327 790 S CA 0.000 57.827 58.200 -0.622 0.000 1.107 790 S CB 0.000 62.801 63.200 -0.665 0.000 0.593 790 S HN 0.000 nan 8.310 nan 0.000 0.517