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 2vvz_1_A 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 RKFNWDFLSK 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 0.000 177.590 177.584 0.009 0.000 1.274 322 A CA 0.000 52.092 52.037 0.091 0.000 0.836 322 A CB 0.000 19.037 19.000 0.062 0.000 0.831 323 L N 0.832 122.002 121.223 -0.088 0.000 2.455 323 L HA 0.783 5.124 4.340 0.002 0.000 0.264 323 L C 0.369 177.170 176.870 -0.115 0.000 0.968 323 L CA 0.530 55.231 54.840 -0.232 0.000 0.827 323 L CB 2.239 43.961 42.059 -0.561 0.000 1.317 323 L HN 1.310 nan 8.230 nan 0.000 0.407 324 T N 0.196 114.696 114.554 -0.090 0.000 2.868 324 T HA 0.456 4.807 4.350 0.002 0.000 0.292 324 T C 0.179 174.859 174.700 -0.033 0.000 1.028 324 T CA -0.689 61.388 62.100 -0.039 0.000 1.059 324 T CB 0.550 69.410 68.868 -0.012 0.000 0.991 324 T HN 0.582 nan 8.240 nan 0.000 0.531 325 E N 1.143 121.345 120.200 0.003 0.000 2.392 325 E HA 0.148 4.499 4.350 0.002 0.000 0.256 325 E C 0.319 176.941 176.600 0.036 0.000 1.145 325 E CA -0.494 55.916 56.400 0.017 0.000 0.929 325 E CB 0.436 30.154 29.700 0.029 0.000 0.998 325 E HN 0.813 nan 8.360 nan 0.000 0.442 326 K N -0.167 120.262 120.400 0.048 0.000 2.368 326 K HA 0.219 4.540 4.320 0.002 0.000 0.282 326 K C -0.606 176.027 176.600 0.055 0.000 1.035 326 K CA -0.050 56.270 56.287 0.056 0.000 0.973 326 K CB 0.161 32.706 32.500 0.075 0.000 0.957 326 K HN 0.112 nan 8.250 nan 0.000 0.474 327 T N 3.416 118.015 114.554 0.075 0.000 2.772 327 T HA 0.130 4.481 4.350 0.002 0.000 0.288 327 T C -1.032 173.635 174.700 -0.056 0.000 0.994 327 T CA -0.841 61.302 62.100 0.072 0.000 0.951 327 T CB 0.781 69.784 68.868 0.225 0.000 0.933 327 T HN 0.501 nan 8.240 nan 0.000 0.447 328 D N 3.003 123.346 120.400 -0.096 0.000 2.325 328 D HA 0.255 4.895 4.640 0.002 0.000 0.251 328 D C 1.029 177.129 176.300 -0.334 0.000 1.196 328 D CA -0.245 53.651 54.000 -0.174 0.000 0.866 328 D CB 1.289 42.033 40.800 -0.093 0.000 1.101 328 D HN 0.458 nan 8.370 nan 0.000 0.476 329 I N 0.699 120.956 120.570 -0.521 0.000 3.172 329 I HA 0.040 4.210 4.170 0.002 0.000 0.278 329 I C 0.183 175.618 176.117 -1.137 0.000 1.174 329 I CA 0.467 61.198 61.300 -0.950 0.000 1.445 329 I CB 0.308 37.526 38.000 -1.303 0.000 1.175 329 I HN 0.092 nan 8.210 nan 0.000 0.447 330 F N 1.333 121.001 119.950 -0.470 0.000 2.500 330 F HA 0.373 4.901 4.527 0.001 0.000 0.349 330 F C -0.098 175.451 175.800 -0.419 0.000 1.127 330 F CA -0.779 56.790 58.000 -0.719 0.000 0.998 330 F CB 0.944 39.345 39.000 -0.998 0.000 1.237 330 F HN -0.172 nan 8.300 nan 0.000 0.439 331 E N 2.148 122.265 120.200 -0.138 0.000 2.046 331 E HA 0.311 4.662 4.350 0.002 0.000 0.279 331 E C -0.202 176.534 176.600 0.226 0.000 0.989 331 E CA -0.525 55.900 56.400 0.043 0.000 0.798 331 E CB 0.928 30.630 29.700 0.003 0.000 1.086 331 E HN 0.590 nan 8.360 nan 0.000 0.399 332 S N 1.859 117.701 115.700 0.238 0.000 2.614 332 S HA 0.415 4.886 4.470 0.002 0.000 0.265 332 S C 0.939 175.589 174.600 0.083 0.000 1.303 332 S CA -0.649 57.666 58.200 0.192 0.000 1.000 332 S CB 1.299 64.568 63.200 0.114 0.000 0.935 332 S HN 0.474 nan 8.310 nan 0.000 0.551 333 G N 0.187 109.007 108.800 0.033 0.000 2.527 333 G HA2 0.369 4.330 3.960 0.002 0.000 0.279 333 G HA3 0.369 4.330 3.960 0.002 0.000 0.279 333 G C -0.347 174.549 174.900 -0.006 0.000 1.374 333 G CA -0.665 44.440 45.100 0.008 0.000 1.053 333 G HN 0.854 nan 8.290 nan 0.000 0.539 334 R N -0.650 119.842 120.500 -0.014 0.000 2.621 334 R HA 0.250 4.591 4.340 0.002 0.000 0.284 334 R C -0.339 175.945 176.300 -0.027 0.000 0.998 334 R CA -0.710 55.378 56.100 -0.019 0.000 0.895 334 R CB 0.799 31.094 30.300 -0.009 0.000 1.195 334 R HN 0.660 nan 8.270 nan 0.000 0.450 335 N N 2.216 120.895 118.700 -0.036 0.000 2.735 335 N HA -0.210 4.531 4.740 0.002 0.000 0.248 335 N C 0.462 175.948 175.510 -0.039 0.000 1.083 335 N CA 1.461 54.489 53.050 -0.037 0.000 0.703 335 N CB -0.967 37.504 38.487 -0.027 0.000 1.005 335 N HN 1.098 nan 8.380 nan 0.000 0.550 336 G N -1.292 107.478 108.800 -0.049 0.000 2.179 336 G HA2 -0.351 3.610 3.960 0.002 0.000 0.260 336 G HA3 -0.351 3.610 3.960 0.002 0.000 0.260 336 G C 0.036 174.913 174.900 -0.038 0.000 0.977 336 G CA 0.947 46.018 45.100 -0.049 0.000 0.641 336 G HN 0.536 nan 8.290 nan 0.000 0.533 337 K N 0.903 121.284 120.400 -0.032 0.000 2.098 337 K HA 0.534 4.855 4.320 0.002 0.000 0.258 337 K C -2.663 173.922 176.600 -0.026 0.000 0.973 337 K CA -2.027 54.245 56.287 -0.025 0.000 0.898 337 K CB 1.664 34.152 32.500 -0.018 0.000 1.057 337 K HN 0.004 nan 8.250 nan 0.000 0.447 338 P HA -0.013 nan 4.420 nan 0.000 0.272 338 P C -0.770 176.524 177.300 -0.009 0.000 1.230 338 P CA -0.406 62.678 63.100 -0.025 0.000 0.788 338 P CB 0.404 32.088 31.700 -0.026 0.000 0.949 339 N N 1.094 119.795 118.700 0.002 0.000 2.381 339 N HA 0.092 4.833 4.740 0.002 0.000 0.289 339 N C 0.669 176.192 175.510 0.023 0.000 1.288 339 N CA -0.027 53.038 53.050 0.024 0.000 0.960 339 N CB -0.184 38.339 38.487 0.060 0.000 1.116 339 N HN 0.102 nan 8.380 nan 0.000 0.557 340 K N -1.252 119.167 120.400 0.031 0.000 2.280 340 K HA -0.055 4.266 4.320 0.002 0.000 0.202 340 K C 0.184 176.800 176.600 0.027 0.000 1.047 340 K CA 1.447 57.750 56.287 0.026 0.000 0.942 340 K CB -0.055 32.461 32.500 0.027 0.000 0.739 340 K HN 0.472 nan 8.250 nan 0.000 0.457 341 D N -1.320 119.103 120.400 0.038 0.000 2.360 341 D HA 0.101 4.742 4.640 0.002 0.000 0.210 341 D C 0.833 177.142 176.300 0.015 0.000 1.047 341 D CA 0.699 54.721 54.000 0.036 0.000 0.854 341 D CB 0.923 41.762 40.800 0.065 0.000 0.936 341 D HN 0.288 nan 8.370 nan 0.000 0.514 342 G N 0.843 109.645 108.800 0.003 0.000 2.134 342 G HA2 -0.243 3.718 3.960 0.002 0.000 0.209 342 G HA3 -0.243 3.718 3.960 0.002 0.000 0.209 342 G C 0.082 174.954 174.900 -0.047 0.000 0.993 342 G CA -0.388 44.701 45.100 -0.018 0.000 0.669 342 G HN 0.305 nan 8.290 nan 0.000 0.519 343 I N 0.493 121.033 120.570 -0.051 0.000 2.339 343 I HA 0.351 4.522 4.170 0.002 0.000 0.290 343 I C 1.349 177.395 176.117 -0.119 0.000 0.994 343 I CA -0.800 60.422 61.300 -0.129 0.000 1.191 343 I CB 1.564 39.449 38.000 -0.193 0.000 1.343 343 I HN -0.033 nan 8.210 nan 0.000 0.458 344 K N 2.385 122.695 120.400 -0.151 0.000 2.137 344 K HA 0.083 4.404 4.320 0.002 0.000 0.202 344 K C 0.638 177.157 176.600 -0.136 0.000 1.052 344 K CA 0.674 56.892 56.287 -0.116 0.000 0.961 344 K CB 0.264 32.704 32.500 -0.101 0.000 0.741 344 K HN 0.561 nan 8.250 nan 0.000 0.452 345 S N -0.531 115.026 115.700 -0.237 0.000 2.540 345 S HA 0.476 4.947 4.470 0.002 0.000 0.275 345 S C -1.769 172.597 174.600 -0.391 0.000 1.123 345 S CA -0.815 57.255 58.200 -0.217 0.000 0.907 345 S CB 0.699 63.780 63.200 -0.198 0.000 1.081 345 S HN 0.078 nan 8.310 nan 0.000 0.476 346 Y N 1.866 122.125 120.300 -0.069 0.000 2.562 346 Y HA 0.747 5.298 4.550 0.002 0.000 0.343 346 Y C 0.857 176.710 175.900 -0.078 0.000 1.025 346 Y CA -0.695 57.343 58.100 -0.103 0.000 1.082 346 Y CB 2.039 40.459 38.460 -0.066 0.000 1.264 346 Y HN 0.793 nan 8.280 nan 0.000 0.478 347 R N 0.282 120.801 120.500 0.031 0.000 4.512 347 R HA 0.442 4.783 4.340 0.002 0.000 0.113 347 R C -1.179 175.068 176.300 -0.089 0.000 1.445 347 R CA 0.070 56.151 56.100 -0.031 0.000 1.001 347 R CB 0.157 30.398 30.300 -0.098 0.000 1.175 347 R HN 0.519 nan 8.270 nan 0.000 0.408 348 I N 5.272 125.786 120.570 -0.094 0.000 2.278 348 I HA 0.306 4.477 4.170 0.002 0.000 0.296 348 I C -2.138 173.998 176.117 0.033 0.000 1.121 348 I CA -2.252 59.038 61.300 -0.016 0.000 1.267 348 I CB 0.423 38.451 38.000 0.046 0.000 1.447 348 I HN 0.222 nan 8.210 nan 0.000 0.509 349 P HA 0.355 nan 4.420 nan 0.000 0.275 349 P C -0.759 176.618 177.300 0.129 0.000 1.227 349 P CA -0.278 62.870 63.100 0.080 0.000 0.781 349 P CB 1.805 33.560 31.700 0.092 0.000 0.906 350 A N 3.310 126.210 122.820 0.134 0.000 2.449 350 A HA 0.687 5.008 4.320 0.002 0.000 0.302 350 A C -1.626 176.079 177.584 0.202 0.000 1.048 350 A CA -0.689 51.450 52.037 0.170 0.000 0.708 350 A CB 1.260 20.360 19.000 0.166 0.000 1.274 350 A HN 0.520 nan 8.150 nan 0.000 0.410 351 L N 2.172 123.530 121.223 0.225 0.000 2.409 351 L HA 0.848 5.189 4.340 0.002 0.000 0.272 351 L C -1.756 175.263 176.870 0.248 0.000 0.980 351 L CA -0.574 54.418 54.840 0.254 0.000 0.826 351 L CB 1.767 43.999 42.059 0.288 0.000 1.268 351 L HN 0.699 nan 8.230 nan 0.000 0.407 352 L N 4.314 125.685 121.223 0.247 0.000 2.410 352 L HA 0.620 4.961 4.340 0.002 0.000 0.270 352 L C -1.051 175.932 176.870 0.189 0.000 0.983 352 L CA -0.518 54.457 54.840 0.224 0.000 0.822 352 L CB 1.691 43.893 42.059 0.239 0.000 1.285 352 L HN 0.672 nan 8.230 nan 0.000 0.409 353 K N 2.785 123.284 120.400 0.165 0.000 2.281 353 K HA 0.543 4.864 4.320 0.002 0.000 0.272 353 K C -0.335 176.327 176.600 0.103 0.000 1.048 353 K CA -0.226 56.133 56.287 0.119 0.000 0.898 353 K CB 0.764 33.332 32.500 0.113 0.000 1.128 353 K HN 0.739 nan 8.250 nan 0.000 0.460 354 T N 0.404 115.004 114.554 0.077 0.000 2.874 354 T HA 0.083 4.434 4.350 0.002 0.000 0.281 354 T C 1.105 175.830 174.700 0.042 0.000 0.994 354 T CA -0.185 61.953 62.100 0.064 0.000 1.015 354 T CB 0.916 69.810 68.868 0.044 0.000 1.028 354 T HN 0.721 nan 8.240 nan 0.000 0.523 355 D N 0.843 121.265 120.400 0.037 0.000 2.190 355 D HA -0.181 4.460 4.640 0.002 0.000 0.200 355 D C 1.302 177.606 176.300 0.007 0.000 0.992 355 D CA 1.100 55.114 54.000 0.024 0.000 0.854 355 D CB -0.106 40.705 40.800 0.019 0.000 0.936 355 D HN 0.443 nan 8.370 nan 0.000 0.462 356 K N -0.143 120.256 120.400 -0.002 0.000 2.555 356 K HA 0.064 4.385 4.320 0.002 0.000 0.193 356 K C 1.573 178.160 176.600 -0.021 0.000 1.032 356 K CA 0.828 57.105 56.287 -0.015 0.000 1.004 356 K CB 0.115 32.601 32.500 -0.023 0.000 0.804 356 K HN 0.511 nan 8.250 nan 0.000 0.496 357 G N 0.965 109.756 108.800 -0.014 0.000 2.195 357 G HA2 -0.244 3.717 3.960 0.002 0.000 0.246 357 G HA3 -0.244 3.717 3.960 0.002 0.000 0.246 357 G C 0.328 175.201 174.900 -0.045 0.000 0.984 357 G CA 0.457 45.542 45.100 -0.025 0.000 0.633 357 G HN 0.294 nan 8.290 nan 0.000 0.525 358 T N 1.551 116.080 114.554 -0.041 0.000 2.926 358 T HA 0.504 4.855 4.350 0.002 0.000 0.307 358 T C 0.589 175.263 174.700 -0.043 0.000 1.059 358 T CA 0.198 62.260 62.100 -0.064 0.000 1.122 358 T CB 1.372 70.218 68.868 -0.037 0.000 0.972 358 T HN 0.329 nan 8.240 nan 0.000 0.545 359 L N 3.488 124.644 121.223 -0.113 0.000 2.282 359 L HA 0.533 4.874 4.340 0.002 0.000 0.288 359 L C -0.155 176.779 176.870 0.106 0.000 1.033 359 L CA -0.636 54.185 54.840 -0.031 0.000 0.807 359 L CB 0.971 42.929 42.059 -0.168 0.000 1.209 359 L HN 0.492 nan 8.230 nan 0.000 0.423 360 I N 3.102 123.805 120.570 0.223 0.000 2.378 360 I HA 0.510 4.681 4.170 0.002 0.000 0.291 360 I C -0.002 176.318 176.117 0.338 0.000 0.992 360 I CA -0.465 61.015 61.300 0.301 0.000 1.154 360 I CB 1.932 40.106 38.000 0.289 0.000 1.315 360 I HN 0.606 nan 8.210 nan 0.000 0.448 361 A N 5.086 128.124 122.820 0.363 0.000 2.291 361 A HA 0.786 5.106 4.320 0.002 0.000 0.311 361 A C 0.021 177.809 177.584 0.340 0.000 1.224 361 A CA -0.451 51.760 52.037 0.289 0.000 0.821 361 A CB 1.010 20.036 19.000 0.044 0.000 1.172 361 A HN 0.823 nan 8.150 nan 0.000 0.494 362 G N 0.506 109.438 108.800 0.220 0.000 2.441 362 G HA2 0.830 4.791 3.960 0.002 0.000 0.334 362 G HA3 0.830 4.791 3.960 0.002 0.000 0.334 362 G C -0.359 174.463 174.900 -0.130 0.000 1.161 362 G CA -0.033 45.105 45.100 0.064 0.000 0.935 362 G HN 1.814 nan 8.290 nan 0.000 0.488 363 A N 0.914 123.537 122.820 -0.327 0.000 2.608 363 A HA 0.595 4.915 4.320 0.002 0.000 0.292 363 A C -1.581 175.836 177.584 -0.279 0.000 1.066 363 A CA -0.762 51.024 52.037 -0.418 0.000 0.676 363 A CB 1.286 19.684 19.000 -1.003 0.000 1.277 363 A HN 0.515 nan 8.150 nan 0.000 0.413 364 D N 1.557 121.844 120.400 -0.188 0.000 2.343 364 D HA 0.328 4.969 4.640 0.002 0.000 0.255 364 D C -0.079 176.110 176.300 -0.184 0.000 1.187 364 D CA 0.716 54.617 54.000 -0.165 0.000 0.875 364 D CB 1.039 41.760 40.800 -0.132 0.000 1.136 364 D HN 0.499 nan 8.370 nan 0.000 0.469 365 E N 3.003 123.076 120.200 -0.211 0.000 1.993 365 E HA 0.121 4.472 4.350 0.002 0.000 0.271 365 E C -0.507 175.863 176.600 -0.384 0.000 1.008 365 E CA -0.663 55.516 56.400 -0.369 0.000 0.814 365 E CB 0.266 29.859 29.700 -0.178 0.000 1.098 365 E HN 0.233 nan 8.360 nan 0.000 0.407 366 R N 4.032 124.257 120.500 -0.458 0.000 2.391 366 R HA 0.163 4.504 4.340 0.002 0.000 0.310 366 R C 1.228 177.300 176.300 -0.381 0.000 1.174 366 R CA -0.224 55.652 56.100 -0.373 0.000 1.118 366 R CB 0.672 30.771 30.300 -0.335 0.000 1.134 366 R HN 0.504 nan 8.270 nan 0.000 0.524 367 R N 2.294 122.605 120.500 -0.315 0.000 2.082 367 R HA -0.150 4.191 4.340 0.002 0.000 0.234 367 R C 0.233 176.406 176.300 -0.213 0.000 1.136 367 R CA 1.672 57.626 56.100 -0.245 0.000 0.935 367 R CB 0.116 30.315 30.300 -0.169 0.000 0.842 367 R HN 0.388 nan 8.270 nan 0.000 0.430 368 L N -0.890 120.191 121.223 -0.237 0.000 2.511 368 L HA 0.497 4.838 4.340 0.002 0.000 0.252 368 L C -1.150 175.537 176.870 -0.306 0.000 1.542 368 L CA -0.823 53.919 54.840 -0.164 0.000 0.822 368 L CB 0.540 42.553 42.059 -0.076 0.000 1.050 368 L HN 0.406 nan 8.230 nan 0.000 0.516 369 H N -2.277 116.703 119.070 -0.151 0.000 4.113 369 H HA 0.504 5.061 4.556 0.002 0.000 0.389 369 H C 0.379 175.565 175.328 -0.236 0.000 1.376 369 H CA 0.020 55.963 56.048 -0.175 0.000 1.058 369 H CB 0.069 29.731 29.762 -0.168 0.000 1.345 369 H HN -0.137 nan 8.280 nan 0.000 0.844 370 S N -0.701 115.043 115.700 0.074 0.000 2.523 370 S HA 0.363 4.834 4.470 0.002 0.000 0.217 370 S C 0.136 174.628 174.600 -0.179 0.000 0.996 370 S CA 0.178 58.312 58.200 -0.109 0.000 0.921 370 S CB -0.217 62.884 63.200 -0.165 0.000 0.829 370 S HN 0.483 nan 8.310 nan 0.000 0.495 371 S N 1.847 117.449 115.700 -0.163 0.000 2.655 371 S HA 0.220 4.691 4.470 0.002 0.000 0.265 371 S C -0.062 174.112 174.600 -0.710 0.000 1.240 371 S CA -0.448 57.325 58.200 -0.712 0.000 0.986 371 S CB 0.400 62.700 63.200 -1.500 0.000 0.985 371 S HN 0.315 nan 8.310 nan 0.000 0.562 372 D N 1.443 121.394 120.400 -0.747 0.000 2.841 372 D HA 0.255 4.896 4.640 0.002 0.000 0.244 372 D C -0.366 175.992 176.300 0.097 0.000 1.228 372 D CA 0.199 54.091 54.000 -0.180 0.000 0.872 372 D CB -0.525 40.368 40.800 0.154 0.000 1.082 372 D HN 0.456 nan 8.370 nan 0.000 0.457 373 W N -1.799 119.542 121.300 0.069 0.000 2.895 373 W HA 0.602 5.263 4.660 0.002 0.000 0.377 373 W C 0.238 176.749 176.519 -0.014 0.000 1.191 373 W CA -0.699 56.662 57.345 0.027 0.000 1.179 373 W CB 0.324 29.803 29.460 0.031 0.000 1.469 373 W HN 0.121 nan 8.180 nan 0.000 0.577 374 G N 0.338 109.307 108.800 0.281 0.000 2.428 374 G HA2 0.025 3.986 3.960 0.002 0.000 0.202 374 G HA3 0.025 3.986 3.960 0.002 0.000 0.202 374 G C -1.434 173.456 174.900 -0.016 0.000 1.247 374 G CA -0.298 44.855 45.100 0.089 0.000 1.020 374 G HN 0.961 nan 8.290 nan 0.000 0.529 375 D N 1.161 121.504 120.400 -0.095 0.000 2.359 375 D HA 0.499 5.140 4.640 0.002 0.000 0.250 375 D C 0.317 176.537 176.300 -0.134 0.000 1.264 375 D CA 0.163 54.113 54.000 -0.083 0.000 0.911 375 D CB -0.411 40.340 40.800 -0.083 0.000 1.056 375 D HN 0.545 nan 8.370 nan 0.000 0.499 376 I N 2.568 123.080 120.570 -0.096 0.000 2.499 376 I HA 0.475 4.646 4.170 0.002 0.000 0.288 376 I C 0.720 176.776 176.117 -0.102 0.000 1.048 376 I CA -1.054 60.171 61.300 -0.125 0.000 1.062 376 I CB 2.369 40.303 38.000 -0.111 0.000 1.238 376 I HN 0.281 nan 8.210 nan 0.000 0.426 377 G N 6.370 115.094 108.800 -0.127 0.000 2.432 377 G HA2 0.657 4.618 3.960 0.002 0.000 0.331 377 G HA3 0.657 4.618 3.960 0.002 0.000 0.331 377 G C -0.551 174.242 174.900 -0.178 0.000 1.170 377 G CA -0.720 44.306 45.100 -0.123 0.000 0.943 377 G HN 0.328 nan 8.290 nan 0.000 0.483 378 M N 2.085 121.535 119.600 -0.250 0.000 2.084 378 M HA 0.318 4.799 4.480 0.002 0.000 0.351 378 M C 0.002 176.143 176.300 -0.266 0.000 1.240 378 M CA -0.658 54.444 55.300 -0.329 0.000 1.083 378 M CB 0.479 32.722 32.600 -0.596 0.000 1.593 378 M HN 0.372 nan 8.290 nan 0.000 0.463 379 V N 2.999 122.790 119.914 -0.206 0.000 2.769 379 V HA 0.907 5.028 4.120 0.002 0.000 0.312 379 V C -0.607 175.449 176.094 -0.063 0.000 1.061 379 V CA -1.010 61.225 62.300 -0.108 0.000 0.931 379 V CB 2.008 33.837 31.823 0.009 0.000 1.010 379 V HN 0.804 nan 8.190 nan 0.000 0.433 380 I N 0.673 121.276 120.570 0.054 0.000 3.002 380 I HA 0.870 5.041 4.170 0.002 0.000 0.310 380 I C -0.296 176.002 176.117 0.301 0.000 1.087 380 I CA -1.061 60.368 61.300 0.215 0.000 1.017 380 I CB 2.293 40.428 38.000 0.226 0.000 1.226 380 I HN 0.712 nan 8.210 nan 0.000 0.443 381 R N 1.907 122.603 120.500 0.326 0.000 2.795 381 R HA 0.712 5.053 4.340 0.002 0.000 0.275 381 R C -1.077 175.430 176.300 0.345 0.000 0.981 381 R CA -1.061 55.185 56.100 0.244 0.000 0.917 381 R CB 2.554 32.872 30.300 0.030 0.000 1.202 381 R HN 0.620 nan 8.270 nan 0.000 0.469 382 R N 0.248 120.919 120.500 0.285 0.000 2.637 382 R HA 0.419 4.760 4.340 0.002 0.000 0.291 382 R C -0.871 175.404 176.300 -0.041 0.000 0.963 382 R CA -0.564 55.636 56.100 0.166 0.000 0.901 382 R CB 2.328 32.683 30.300 0.093 0.000 1.160 382 R HN 0.395 nan 8.270 nan 0.000 0.457 383 S N 0.730 116.191 115.700 -0.399 0.000 2.500 383 S HA 0.234 4.705 4.470 0.002 0.000 0.301 383 S C 0.058 174.384 174.600 -0.458 0.000 1.092 383 S CA -0.624 57.116 58.200 -0.767 0.000 1.030 383 S CB 1.330 63.424 63.200 -1.843 0.000 1.031 383 S HN 0.704 nan 8.310 nan 0.000 0.483 384 E N 1.568 121.562 120.200 -0.344 0.000 2.413 384 E HA 0.023 4.374 4.350 0.002 0.000 0.203 384 E C -0.239 176.233 176.600 -0.213 0.000 0.957 384 E CA 0.179 56.447 56.400 -0.221 0.000 0.950 384 E CB 0.196 29.810 29.700 -0.144 0.000 0.957 384 E HN 0.766 nan 8.360 nan 0.000 0.497 385 D N 0.614 120.857 120.400 -0.262 0.000 2.538 385 D HA -0.004 4.637 4.640 0.002 0.000 0.234 385 D C -0.180 175.984 176.300 -0.226 0.000 1.191 385 D CA -0.422 53.456 54.000 -0.202 0.000 0.828 385 D CB -0.554 40.147 40.800 -0.166 0.000 0.981 385 D HN -0.117 nan 8.370 nan 0.000 0.490 386 N N 0.366 118.901 118.700 -0.274 0.000 2.725 386 N HA -0.199 4.542 4.740 0.002 0.000 0.251 386 N C 1.087 176.439 175.510 -0.262 0.000 1.031 386 N CA 1.337 54.248 53.050 -0.232 0.000 0.720 386 N CB -1.218 37.210 38.487 -0.097 0.000 0.930 386 N HN 0.624 nan 8.380 nan 0.000 0.543 387 G N -1.424 106.998 108.800 -0.629 0.000 2.176 387 G HA2 -0.350 3.611 3.960 0.002 0.000 0.232 387 G HA3 -0.350 3.611 3.960 0.002 0.000 0.232 387 G C 1.015 175.802 174.900 -0.188 0.000 0.986 387 G CA 0.707 45.398 45.100 -0.681 0.000 0.643 387 G HN 0.565 nan 8.290 nan 0.000 0.522 388 K N 0.194 120.476 120.400 -0.196 0.000 1.991 388 K HA 0.150 4.471 4.320 0.002 0.000 0.207 388 K C 1.573 178.157 176.600 -0.028 0.000 1.045 388 K CA 1.622 57.893 56.287 -0.026 0.000 0.937 388 K CB -0.162 32.314 32.500 -0.040 0.000 0.720 388 K HN 0.622 nan 8.250 nan 0.000 0.438 389 T N -2.070 112.361 114.554 -0.205 0.000 2.932 389 T HA 0.512 4.863 4.350 0.002 0.000 0.289 389 T C -1.275 173.215 174.700 -0.351 0.000 1.039 389 T CA -0.941 61.093 62.100 -0.110 0.000 1.024 389 T CB 1.211 70.037 68.868 -0.070 0.000 1.090 389 T HN 0.143 nan 8.240 nan 0.000 0.496 390 W N -0.085 121.145 121.300 -0.117 0.000 2.915 390 W HA 0.662 5.323 4.660 0.001 0.000 0.337 390 W C 0.604 177.061 176.519 -0.104 0.000 1.102 390 W CA -0.733 56.528 57.345 -0.140 0.000 1.224 390 W CB 1.908 31.241 29.460 -0.211 0.000 1.416 390 W HN 1.176 nan 8.180 nan 0.000 0.503 391 G N 0.686 109.556 108.800 0.118 0.000 2.485 391 G HA2 0.162 4.123 3.960 0.002 0.000 0.260 391 G HA3 0.162 4.123 3.960 0.002 0.000 0.260 391 G C -0.359 174.585 174.900 0.074 0.000 1.459 391 G CA -0.464 44.677 45.100 0.069 0.000 1.060 391 G HN 0.376 nan 8.290 nan 0.000 0.546 392 D N -0.113 120.326 120.400 0.065 0.000 2.344 392 D HA 0.216 4.857 4.640 0.002 0.000 0.244 392 D C 0.476 176.829 176.300 0.088 0.000 1.134 392 D CA 0.152 54.190 54.000 0.063 0.000 0.930 392 D CB 0.761 41.596 40.800 0.058 0.000 1.175 392 D HN 0.150 nan 8.370 nan 0.000 0.437 393 R N 0.485 121.039 120.500 0.089 0.000 2.370 393 R HA 0.232 4.573 4.340 0.002 0.000 0.309 393 R C -0.545 175.830 176.300 0.125 0.000 1.059 393 R CA -0.253 55.928 56.100 0.134 0.000 0.981 393 R CB 0.433 30.829 30.300 0.160 0.000 0.972 393 R HN 0.109 nan 8.270 nan 0.000 0.437 394 V N 3.929 123.930 119.914 0.145 0.000 2.350 394 V HA 0.102 4.223 4.120 0.002 0.000 0.276 394 V C 0.242 176.376 176.094 0.067 0.000 1.028 394 V CA -0.457 61.925 62.300 0.136 0.000 0.860 394 V CB 1.649 33.611 31.823 0.231 0.000 0.990 394 V HN 0.755 nan 8.190 nan 0.000 0.453 395 T N 7.018 121.594 114.554 0.036 0.000 2.761 395 T HA 0.362 4.713 4.350 0.002 0.000 0.296 395 T C 1.376 176.038 174.700 -0.063 0.000 0.934 395 T CA -0.032 62.052 62.100 -0.026 0.000 1.091 395 T CB 0.764 69.628 68.868 -0.008 0.000 0.896 395 T HN 0.415 nan 8.240 nan 0.000 0.515 396 I N 1.966 122.413 120.570 -0.206 0.000 2.235 396 I HA 0.020 4.191 4.170 0.002 0.000 0.241 396 I C 0.831 176.958 176.117 0.016 0.000 1.085 396 I CA 0.749 61.892 61.300 -0.261 0.000 1.378 396 I CB 0.118 37.714 38.000 -0.674 0.000 1.076 396 I HN 0.503 nan 8.210 nan 0.000 0.415 397 T N 1.100 115.613 114.554 -0.068 0.000 3.071 397 T HA 0.323 4.674 4.350 0.002 0.000 0.311 397 T C -0.888 173.814 174.700 0.003 0.000 1.042 397 T CA -0.584 61.556 62.100 0.066 0.000 1.028 397 T CB 1.871 70.791 68.868 0.086 0.000 1.068 397 T HN -0.011 nan 8.240 nan 0.000 0.451 398 N N 3.045 121.791 118.700 0.077 0.000 2.558 398 N HA 0.352 5.093 4.740 0.002 0.000 0.285 398 N C -0.959 174.627 175.510 0.126 0.000 1.112 398 N CA -0.525 52.560 53.050 0.057 0.000 0.857 398 N CB 0.937 39.434 38.487 0.018 0.000 1.376 398 N HN 0.550 nan 8.380 nan 0.000 0.526 399 L N 2.964 124.280 121.223 0.155 0.000 2.426 399 L HA 0.362 4.703 4.340 0.002 0.000 0.271 399 L C 1.409 178.400 176.870 0.201 0.000 1.169 399 L CA -0.696 54.279 54.840 0.225 0.000 0.836 399 L CB 0.449 42.656 42.059 0.247 0.000 1.112 399 L HN 0.381 nan 8.230 nan 0.000 0.465 400 R N 1.172 121.815 120.500 0.239 0.000 2.543 400 R HA 0.136 4.477 4.340 0.002 0.000 0.277 400 R C -0.661 175.803 176.300 0.274 0.000 1.074 400 R CA -0.863 55.369 56.100 0.221 0.000 1.076 400 R CB 0.307 30.739 30.300 0.220 0.000 0.993 400 R HN 0.629 nan 8.270 nan 0.000 0.459 401 D N 1.586 122.074 120.400 0.147 0.000 2.357 401 D HA -0.099 4.542 4.640 0.002 0.000 0.242 401 D C -0.422 175.799 176.300 -0.131 0.000 1.153 401 D CA -0.470 53.553 54.000 0.038 0.000 0.918 401 D CB 0.395 41.187 40.800 -0.014 0.000 1.181 401 D HN 0.568 nan 8.370 nan 0.000 0.435 402 N N 1.045 119.440 118.700 -0.509 0.000 2.399 402 N HA 0.107 4.848 4.740 0.002 0.000 0.259 402 N C -1.919 173.326 175.510 -0.441 0.000 1.160 402 N CA -1.767 50.638 53.050 -1.076 0.000 0.946 402 N CB 0.919 38.736 38.487 -1.117 0.000 1.156 402 N HN 0.148 nan 8.380 nan 0.000 0.489 403 P HA -0.015 nan 4.420 nan 0.000 0.230 403 P C 0.364 177.607 177.300 -0.095 0.000 1.158 403 P CA 1.003 64.042 63.100 -0.102 0.000 0.769 403 P CB 0.405 32.095 31.700 -0.017 0.000 0.807 404 K N -0.982 119.339 120.400 -0.132 0.000 2.414 404 K HA 0.334 4.654 4.320 0.002 0.000 0.204 404 K C 0.487 177.029 176.600 -0.097 0.000 1.026 404 K CA -0.285 55.952 56.287 -0.084 0.000 1.108 404 K CB 0.637 33.109 32.500 -0.047 0.000 0.855 404 K HN 0.014 nan 8.250 nan 0.000 0.517 405 A N 1.378 124.117 122.820 -0.134 0.000 2.401 405 A HA 0.171 4.491 4.320 0.002 0.000 0.259 405 A C 1.398 178.943 177.584 -0.066 0.000 1.103 405 A CA -0.002 51.971 52.037 -0.107 0.000 0.789 405 A CB 0.445 19.367 19.000 -0.130 0.000 1.035 405 A HN 0.285 nan 8.150 nan 0.000 0.491 406 S N 1.117 116.787 115.700 -0.050 0.000 2.387 406 S HA -0.074 4.397 4.470 0.002 0.000 0.226 406 S C 0.493 175.077 174.600 -0.028 0.000 1.026 406 S CA 1.202 59.381 58.200 -0.035 0.000 0.972 406 S CB -0.136 63.045 63.200 -0.031 0.000 0.814 406 S HN 0.739 nan 8.310 nan 0.000 0.477 407 D N 2.382 122.766 120.400 -0.027 0.000 2.460 407 D HA 0.411 5.052 4.640 0.002 0.000 0.232 407 D C -2.256 174.046 176.300 0.004 0.000 1.079 407 D CA -2.552 51.443 54.000 -0.009 0.000 0.864 407 D CB 1.834 42.626 40.800 -0.012 0.000 1.048 407 D HN 0.023 nan 8.370 nan 0.000 0.523 408 P HA -0.034 nan 4.420 nan 0.000 0.231 408 P C 1.184 178.522 177.300 0.062 0.000 1.168 408 P CA 0.456 63.564 63.100 0.013 0.000 0.779 408 P CB 0.190 31.891 31.700 0.002 0.000 0.844 409 S N 0.139 115.915 115.700 0.126 0.000 2.481 409 S HA -0.054 4.417 4.470 0.002 0.000 0.231 409 S C 1.498 176.341 174.600 0.404 0.000 0.996 409 S CA 0.625 58.998 58.200 0.287 0.000 0.942 409 S CB -1.245 62.165 63.200 0.350 0.000 0.768 409 S HN 0.347 nan 8.310 nan 0.000 0.520 410 I N -2.857 117.838 120.570 0.209 0.000 4.050 410 I HA 0.586 4.757 4.170 0.002 0.000 0.327 410 I C 0.998 177.142 176.117 0.045 0.000 1.473 410 I CA -0.441 60.937 61.300 0.131 0.000 1.124 410 I CB 0.240 38.202 38.000 -0.063 0.000 1.129 410 I HN 0.151 nan 8.210 nan 0.000 0.428 411 G N 0.656 109.477 108.800 0.034 0.000 3.820 411 G HA2 0.384 4.345 3.960 0.002 0.000 0.293 411 G HA3 0.384 4.345 3.960 0.002 0.000 0.293 411 G C -0.206 174.662 174.900 -0.053 0.000 1.152 411 G CA -0.024 45.055 45.100 -0.035 0.000 0.921 411 G HN 0.283 nan 8.290 nan 0.000 0.544 412 S N 0.027 115.735 115.700 0.014 0.000 2.541 412 S HA 0.694 5.165 4.470 0.002 0.000 0.280 412 S C -2.927 171.735 174.600 0.103 0.000 1.112 412 S CA -1.224 57.003 58.200 0.044 0.000 0.925 412 S CB 2.254 65.479 63.200 0.041 0.000 1.067 412 S HN -0.057 nan 8.310 nan 0.000 0.479 413 P HA 0.169 nan 4.420 nan 0.000 0.267 413 P C -1.247 176.102 177.300 0.082 0.000 1.200 413 P CA -0.263 62.926 63.100 0.150 0.000 0.772 413 P CB 0.421 32.250 31.700 0.214 0.000 0.855 414 V N 3.532 123.485 119.914 0.064 0.000 2.495 414 V HA 0.345 4.466 4.120 0.002 0.000 0.298 414 V C 0.076 176.180 176.094 0.016 0.000 1.031 414 V CA -0.491 61.858 62.300 0.083 0.000 0.871 414 V CB 1.479 33.414 31.823 0.186 0.000 0.988 414 V HN 0.466 nan 8.190 nan 0.000 0.432 415 N N 3.593 122.291 118.700 -0.004 0.000 2.362 415 N HA 0.820 5.560 4.740 0.002 0.000 0.298 415 N C -1.071 174.457 175.510 0.030 0.000 1.048 415 N CA -0.526 52.520 53.050 -0.006 0.000 0.858 415 N CB 2.465 40.897 38.487 -0.092 0.000 1.218 415 N HN 0.747 nan 8.380 nan 0.000 0.488 416 I N 0.929 121.563 120.570 0.106 0.000 2.743 416 I HA 0.219 4.389 4.170 0.002 0.000 0.292 416 I C -1.759 174.458 176.117 0.166 0.000 1.343 416 I CA -0.374 60.997 61.300 0.118 0.000 1.038 416 I CB 1.454 39.559 38.000 0.174 0.000 1.311 416 I HN 0.526 nan 8.210 nan 0.000 0.426 417 D N 6.561 127.038 120.400 0.127 0.000 6.041 417 D HA -0.145 4.496 4.640 0.002 0.000 0.239 417 D C -0.796 175.617 176.300 0.188 0.000 1.667 417 D CA 1.291 55.395 54.000 0.172 0.000 1.478 417 D CB -0.164 40.782 40.800 0.245 0.000 0.683 417 D HN 0.709 nan 8.370 nan 0.000 0.375 418 M N -0.701 118.994 119.600 0.158 0.000 2.598 418 M HA 0.744 5.225 4.480 0.002 0.000 0.317 418 M C -1.080 175.328 176.300 0.180 0.000 1.179 418 M CA -0.947 54.467 55.300 0.189 0.000 0.936 418 M CB 2.319 35.002 32.600 0.137 0.000 1.713 418 M HN 0.026 nan 8.290 nan 0.000 0.460 419 V N 3.961 123.987 119.914 0.187 0.000 2.459 419 V HA 0.531 4.652 4.120 0.002 0.000 0.295 419 V C -0.292 175.938 176.094 0.226 0.000 1.029 419 V CA -0.667 61.744 62.300 0.185 0.000 0.874 419 V CB 1.790 33.703 31.823 0.150 0.000 0.985 419 V HN 0.821 nan 8.190 nan 0.000 0.438 420 L N 4.862 126.231 121.223 0.244 0.000 2.331 420 L HA 0.837 5.178 4.340 0.002 0.000 0.275 420 L C -0.587 176.469 176.870 0.309 0.000 1.022 420 L CA -0.697 54.323 54.840 0.301 0.000 0.812 420 L CB 1.984 44.218 42.059 0.291 0.000 1.257 420 L HN 0.462 nan 8.230 nan 0.000 0.435 421 V N 2.546 122.686 119.914 0.376 0.000 3.000 421 V HA 0.305 4.426 4.120 0.002 0.000 0.300 421 V C -1.484 174.860 176.094 0.417 0.000 1.251 421 V CA -0.375 62.146 62.300 0.368 0.000 0.972 421 V CB 2.445 34.484 31.823 0.359 0.000 1.065 421 V HN 0.868 nan 8.190 nan 0.000 0.431 422 Q N 3.557 123.549 119.800 0.321 0.000 2.293 422 Q HA 0.362 4.703 4.340 0.002 0.000 0.261 422 Q C -0.879 175.295 176.000 0.289 0.000 0.960 422 Q CA -0.614 55.354 55.803 0.275 0.000 0.882 422 Q CB 1.589 30.428 28.738 0.168 0.000 1.275 422 Q HN 0.849 nan 8.270 nan 0.000 0.445 423 D N 5.448 126.048 120.400 0.333 0.000 2.339 423 D HA 0.062 4.703 4.640 0.002 0.000 0.256 423 D C -1.644 174.746 176.300 0.150 0.000 1.214 423 D CA -1.640 52.531 54.000 0.285 0.000 0.877 423 D CB 1.483 42.509 40.800 0.376 0.000 1.111 423 D HN 0.443 nan 8.370 nan 0.000 0.478 424 P HA -0.098 nan 4.420 nan 0.000 0.223 424 P C 0.828 178.147 177.300 0.032 0.000 1.151 424 P CA 0.726 63.873 63.100 0.078 0.000 0.787 424 P CB 0.703 32.454 31.700 0.086 0.000 0.788 425 E N -0.057 120.149 120.200 0.010 0.000 2.021 425 E HA -0.046 4.304 4.350 0.002 0.000 0.189 425 E C 1.982 178.510 176.600 -0.120 0.000 0.980 425 E CA 1.504 57.859 56.400 -0.076 0.000 0.803 425 E CB -1.359 28.240 29.700 -0.168 0.000 0.766 425 E HN 0.228 nan 8.360 nan 0.000 0.449 426 T N 1.330 115.792 114.554 -0.154 0.000 3.067 426 T HA -0.014 4.336 4.350 0.002 0.000 0.261 426 T C 0.450 175.099 174.700 -0.085 0.000 1.110 426 T CA 0.389 62.404 62.100 -0.142 0.000 1.113 426 T CB 0.157 68.935 68.868 -0.150 0.000 0.917 426 T HN 0.042 nan 8.240 nan 0.000 0.499 427 K N 0.271 120.644 120.400 -0.044 0.000 3.341 427 K HA -0.175 4.146 4.320 0.002 0.000 0.305 427 K C 0.172 176.726 176.600 -0.076 0.000 1.270 427 K CA 0.480 56.744 56.287 -0.038 0.000 0.897 427 K CB -1.746 30.726 32.500 -0.046 0.000 1.264 427 K HN 0.496 nan 8.250 nan 0.000 0.468 428 R N 0.957 121.395 120.500 -0.103 0.000 2.308 428 R HA 0.458 4.799 4.340 0.002 0.000 0.305 428 R C -0.052 176.062 176.300 -0.310 0.000 1.053 428 R CA -0.362 55.577 56.100 -0.267 0.000 0.957 428 R CB 0.522 30.579 30.300 -0.404 0.000 1.022 428 R HN 0.116 nan 8.270 nan 0.000 0.461 429 I N 5.327 125.693 120.570 -0.340 0.000 2.336 429 I HA 0.265 4.436 4.170 0.002 0.000 0.292 429 I C -0.814 175.225 176.117 -0.130 0.000 0.991 429 I CA -0.481 60.738 61.300 -0.136 0.000 1.227 429 I CB 1.075 39.035 38.000 -0.067 0.000 1.366 429 I HN 0.488 nan 8.210 nan 0.000 0.466 430 F N 4.058 124.230 119.950 0.369 0.000 2.443 430 F HA 0.452 4.980 4.527 0.001 0.000 0.335 430 F C 0.546 176.624 175.800 0.463 0.000 1.104 430 F CA -0.597 57.672 58.000 0.447 0.000 1.013 430 F CB 1.859 41.091 39.000 0.388 0.000 1.136 430 F HN 0.272 nan 8.300 nan 0.000 0.470 431 S N 4.617 120.711 115.700 0.657 0.000 2.530 431 S HA 0.714 5.184 4.470 0.002 0.000 0.322 431 S C -0.881 173.927 174.600 0.346 0.000 1.085 431 S CA -0.459 58.002 58.200 0.434 0.000 1.096 431 S CB 0.048 63.380 63.200 0.220 0.000 0.988 431 S HN 0.514 nan 8.310 nan 0.000 0.466 432 I N 6.163 126.854 120.570 0.202 0.000 2.404 432 I HA 0.569 4.740 4.170 0.002 0.000 0.293 432 I C -0.930 175.215 176.117 0.046 0.000 0.992 432 I CA -0.966 60.295 61.300 -0.065 0.000 1.149 432 I CB 1.456 39.325 38.000 -0.218 0.000 1.315 432 I HN 0.769 nan 8.210 nan 0.000 0.446 433 Y N 2.261 122.569 120.300 0.013 0.000 2.638 433 Y HA 0.548 5.099 4.550 0.001 0.000 0.335 433 Y C -1.225 174.651 175.900 -0.041 0.000 1.155 433 Y CA -1.598 56.507 58.100 0.009 0.000 1.046 433 Y CB 0.418 38.891 38.460 0.022 0.000 1.303 433 Y HN 0.334 nan 8.280 nan 0.000 0.460 434 D N 2.357 122.835 120.400 0.130 0.000 2.358 434 D HA 0.326 4.967 4.640 0.002 0.000 0.244 434 D C -0.546 175.664 176.300 -0.150 0.000 1.163 434 D CA 0.134 54.101 54.000 -0.055 0.000 0.945 434 D CB 1.016 41.871 40.800 0.091 0.000 1.152 434 D HN 0.620 nan 8.370 nan 0.000 0.451 435 M N 1.522 120.839 119.600 -0.471 0.000 2.324 435 M HA 0.384 4.865 4.480 0.002 0.000 0.288 435 M C -2.139 173.804 176.300 -0.594 0.000 1.097 435 M CA -0.471 54.431 55.300 -0.663 0.000 0.928 435 M CB 1.116 32.774 32.600 -1.571 0.000 1.648 435 M HN 0.293 nan 8.290 nan 0.000 0.460 436 F N 5.420 125.262 119.950 -0.181 0.000 2.551 436 F HA 0.695 5.223 4.527 0.001 0.000 0.316 436 F C -1.988 173.759 175.800 -0.088 0.000 1.089 436 F CA -1.280 56.706 58.000 -0.025 0.000 0.915 436 F CB 1.756 40.783 39.000 0.044 0.000 1.186 436 F HN 0.385 nan 8.300 nan 0.000 0.456 437 P HA -0.020 nan 4.420 nan 0.000 0.275 437 P C -0.570 176.849 177.300 0.198 0.000 1.270 437 P CA -0.406 62.797 63.100 0.172 0.000 0.791 437 P CB 0.492 32.336 31.700 0.240 0.000 1.089 438 E N -0.296 120.026 120.200 0.204 0.000 2.765 438 E HA 0.188 4.539 4.350 0.002 0.000 0.256 438 E C 0.355 177.005 176.600 0.082 0.000 0.935 438 E CA 0.717 57.196 56.400 0.133 0.000 0.954 438 E CB -0.608 29.160 29.700 0.113 0.000 0.908 438 E HN 0.685 nan 8.360 nan 0.000 0.500 439 G N 3.855 112.672 108.800 0.029 0.000 2.398 439 G HA2 -0.026 3.935 3.960 0.002 0.000 0.251 439 G HA3 -0.026 3.935 3.960 0.002 0.000 0.251 439 G C -0.812 173.993 174.900 -0.158 0.000 1.277 439 G CA -0.555 44.511 45.100 -0.058 0.000 0.927 439 G HN 0.415 nan 8.290 nan 0.000 0.477 440 K N 0.690 120.919 120.400 -0.286 0.000 2.699 440 K HA 0.412 4.733 4.320 0.002 0.000 0.210 440 K C 0.898 177.351 176.600 -0.245 0.000 1.076 440 K CA 0.207 56.195 56.287 -0.499 0.000 1.109 440 K CB 0.768 32.729 32.500 -0.898 0.000 0.862 440 K HN 1.384 nan 8.250 nan 0.000 0.470 441 G N 2.133 110.699 108.800 -0.390 0.000 2.130 441 G HA2 -0.266 3.695 3.960 0.002 0.000 0.234 441 G HA3 -0.266 3.695 3.960 0.002 0.000 0.234 441 G C 0.531 174.744 174.900 -1.146 0.000 0.562 441 G CA 1.136 45.510 45.100 -1.210 0.000 1.039 441 G HN 0.672 nan 8.290 nan 0.000 0.378 442 I N -0.892 119.075 120.570 -1.005 0.000 3.386 442 I HA -0.268 3.903 4.170 0.002 0.000 0.198 442 I C 1.381 177.266 176.117 -0.386 0.000 0.436 442 I CA 1.567 62.557 61.300 -0.517 0.000 0.966 442 I CB -1.146 36.448 38.000 -0.677 0.000 3.499 442 I HN 0.399 nan 8.210 nan 0.000 0.600 443 F N 1.200 121.083 119.950 -0.112 0.000 2.732 443 F HA 0.394 4.922 4.527 0.001 0.000 0.303 443 F C 1.651 177.348 175.800 -0.173 0.000 1.110 443 F CA 0.998 58.953 58.000 -0.074 0.000 1.355 443 F CB 0.849 39.821 39.000 -0.048 0.000 1.081 443 F HN 0.177 nan 8.300 nan 0.000 0.565 444 G N -0.106 108.640 108.800 -0.089 0.000 4.238 444 G HA2 0.312 4.273 3.960 0.002 0.000 0.292 444 G HA3 0.312 4.273 3.960 0.002 0.000 0.292 444 G C 0.156 175.013 174.900 -0.072 0.000 1.036 444 G CA -0.279 44.747 45.100 -0.124 0.000 0.812 444 G HN 0.005 nan 8.290 nan 0.000 0.489 445 M N 1.280 120.848 119.600 -0.054 0.000 2.235 445 M HA 0.312 4.793 4.480 0.002 0.000 0.351 445 M C 0.848 177.109 176.300 -0.066 0.000 1.178 445 M CA -0.258 55.023 55.300 -0.033 0.000 1.143 445 M CB 1.586 34.153 32.600 -0.054 0.000 1.530 445 M HN 0.134 nan 8.290 nan 0.000 0.461 446 S N 0.809 116.487 115.700 -0.037 0.000 2.572 446 S HA 0.067 4.538 4.470 0.002 0.000 0.279 446 S C 1.136 175.697 174.600 -0.064 0.000 1.341 446 S CA -0.194 57.980 58.200 -0.043 0.000 1.043 446 S CB 0.653 63.836 63.200 -0.028 0.000 0.887 446 S HN 0.788 nan 8.310 nan 0.000 0.516 447 S N 2.960 118.629 115.700 -0.052 0.000 2.562 447 S HA 0.181 4.652 4.470 0.002 0.000 0.221 447 S C 0.300 174.884 174.600 -0.025 0.000 0.975 447 S CA -0.159 58.014 58.200 -0.045 0.000 0.918 447 S CB -0.074 63.110 63.200 -0.027 0.000 0.772 447 S HN 0.705 nan 8.310 nan 0.000 0.531 448 Q N 1.383 121.167 119.800 -0.026 0.000 2.345 448 Q HA 0.421 4.762 4.340 0.002 0.000 0.268 448 Q C -1.031 174.958 176.000 -0.018 0.000 1.054 448 Q CA -0.487 55.306 55.803 -0.016 0.000 0.835 448 Q CB 2.076 30.802 28.738 -0.020 0.000 1.339 448 Q HN 0.370 nan 8.270 nan 0.000 0.447 449 K N 1.803 122.200 120.400 -0.003 0.000 2.276 449 K HA 0.181 4.502 4.320 0.002 0.000 0.283 449 K C -0.725 175.872 176.600 -0.006 0.000 1.044 449 K CA 0.068 56.357 56.287 0.003 0.000 0.944 449 K CB 0.621 33.136 32.500 0.026 0.000 1.012 449 K HN 0.456 nan 8.250 nan 0.000 0.472 450 E N 3.536 123.732 120.200 -0.007 0.000 2.158 450 E HA 0.101 4.452 4.350 0.002 0.000 0.271 450 E C -0.921 175.756 176.600 0.129 0.000 0.911 450 E CA -0.881 55.518 56.400 -0.000 0.000 0.767 450 E CB 1.454 31.070 29.700 -0.140 0.000 1.120 450 E HN 0.489 nan 8.360 nan 0.000 0.405 451 E N 1.576 121.902 120.200 0.210 0.000 2.480 451 E HA -0.047 4.304 4.350 0.002 0.000 0.258 451 E C 0.290 177.012 176.600 0.203 0.000 0.984 451 E CA 0.129 56.647 56.400 0.196 0.000 0.930 451 E CB 1.131 30.948 29.700 0.194 0.000 0.936 451 E HN 0.690 nan 8.360 nan 0.000 0.466 452 A N 4.047 126.917 122.820 0.084 0.000 2.044 452 A HA 0.071 4.392 4.320 0.002 0.000 0.213 452 A C -0.069 177.271 177.584 -0.406 0.000 1.169 452 A CA 0.683 52.650 52.037 -0.115 0.000 0.724 452 A CB 0.284 19.165 19.000 -0.199 0.000 0.840 452 A HN 0.519 nan 8.150 nan 0.000 0.463 453 Y N -1.431 118.937 120.300 0.113 0.000 2.553 453 Y HA 0.623 5.174 4.550 0.002 0.000 0.347 453 Y C -0.170 175.765 175.900 0.059 0.000 1.019 453 Y CA -0.998 57.152 58.100 0.084 0.000 1.032 453 Y CB 1.761 40.256 38.460 0.059 0.000 1.284 453 Y HN 0.018 nan 8.280 nan 0.000 0.466 454 K N 1.601 122.129 120.400 0.213 0.000 2.422 454 K HA 0.433 4.754 4.320 0.002 0.000 0.251 454 K C -1.455 175.195 176.600 0.083 0.000 0.933 454 K CA -0.994 55.371 56.287 0.131 0.000 0.798 454 K CB 1.646 34.212 32.500 0.111 0.000 1.238 454 K HN 0.641 nan 8.250 nan 0.000 0.428 455 K N 5.344 125.768 120.400 0.039 0.000 2.300 455 K HA 0.304 4.625 4.320 0.002 0.000 0.264 455 K C -0.944 175.656 176.600 0.000 0.000 1.083 455 K CA -0.343 55.931 56.287 -0.021 0.000 0.958 455 K CB 0.301 32.785 32.500 -0.028 0.000 1.318 455 K HN 0.511 nan 8.250 nan 0.000 0.448 456 I N 3.952 124.529 120.570 0.013 0.000 2.297 456 I HA 0.031 4.202 4.170 0.002 0.000 0.291 456 I C -0.048 176.086 176.117 0.028 0.000 1.033 456 I CA -0.180 61.158 61.300 0.063 0.000 1.253 456 I CB 1.005 39.103 38.000 0.163 0.000 1.396 456 I HN 0.759 nan 8.210 nan 0.000 0.476 457 D N 5.732 126.140 120.400 0.014 0.000 2.689 457 D HA -0.199 4.442 4.640 0.002 0.000 0.237 457 D C 1.061 177.346 176.300 -0.026 0.000 1.148 457 D CA 1.398 55.400 54.000 0.003 0.000 0.656 457 D CB -0.710 40.102 40.800 0.020 0.000 1.050 457 D HN 1.064 nan 8.370 nan 0.000 0.426 458 G N -0.401 108.372 108.800 -0.044 0.000 2.184 458 G HA2 -0.356 3.605 3.960 0.002 0.000 0.264 458 G HA3 -0.356 3.605 3.960 0.002 0.000 0.264 458 G C 0.373 175.201 174.900 -0.121 0.000 0.975 458 G CA 0.708 45.769 45.100 -0.065 0.000 0.642 458 G HN 0.570 nan 8.290 nan 0.000 0.536 459 K N 0.720 121.005 120.400 -0.191 0.000 2.221 459 K HA 0.523 4.844 4.320 0.002 0.000 0.258 459 K C -0.518 175.749 176.600 -0.556 0.000 0.944 459 K CA -0.435 55.626 56.287 -0.377 0.000 0.823 459 K CB 1.530 33.752 32.500 -0.464 0.000 1.113 459 K HN 0.074 nan 8.250 nan 0.000 0.431 460 T N 3.089 117.344 114.554 -0.498 0.000 2.743 460 T HA 0.340 4.691 4.350 0.002 0.000 0.293 460 T C -0.922 173.529 174.700 -0.415 0.000 0.945 460 T CA -0.227 61.664 62.100 -0.348 0.000 1.030 460 T CB -0.009 68.744 68.868 -0.192 0.000 0.912 460 T HN 0.236 nan 8.240 nan 0.000 0.483 461 Y N 1.251 121.597 120.300 0.078 0.000 2.446 461 Y HA 0.425 4.976 4.550 0.002 0.000 0.345 461 Y C 0.494 176.498 175.900 0.173 0.000 0.984 461 Y CA -1.355 56.797 58.100 0.086 0.000 1.058 461 Y CB 1.373 39.828 38.460 -0.008 0.000 1.220 461 Y HN 0.519 nan 8.280 nan 0.000 0.455 462 Q N 2.291 122.292 119.800 0.336 0.000 2.364 462 Q HA 0.321 4.662 4.340 0.002 0.000 0.267 462 Q C -0.781 175.227 176.000 0.014 0.000 0.999 462 Q CA -0.026 55.838 55.803 0.103 0.000 0.886 462 Q CB 0.590 29.363 28.738 0.058 0.000 1.243 462 Q HN 0.679 nan 8.270 nan 0.000 0.415 463 I N 3.848 124.359 120.570 -0.098 0.000 2.612 463 I HA 0.223 4.394 4.170 0.002 0.000 0.295 463 I C -0.346 175.667 176.117 -0.174 0.000 1.011 463 I CA -0.453 60.762 61.300 -0.142 0.000 1.326 463 I CB 0.867 38.735 38.000 -0.220 0.000 1.427 463 I HN 0.530 nan 8.210 nan 0.000 0.537 464 L N 5.212 126.317 121.223 -0.197 0.000 2.381 464 L HA 0.439 4.780 4.340 0.002 0.000 0.268 464 L C -1.449 175.304 176.870 -0.195 0.000 0.997 464 L CA -0.747 54.026 54.840 -0.111 0.000 0.818 464 L CB 1.810 43.844 42.059 -0.041 0.000 1.310 464 L HN 0.374 nan 8.230 nan 0.000 0.416 465 Y N 1.971 122.370 120.300 0.165 0.000 2.334 465 Y HA 0.426 4.977 4.550 0.002 0.000 0.336 465 Y C 0.231 176.143 175.900 0.020 0.000 0.960 465 Y CA -0.513 57.664 58.100 0.128 0.000 1.164 465 Y CB 1.352 39.869 38.460 0.095 0.000 1.155 465 Y HN 0.425 nan 8.280 nan 0.000 0.478 466 R N 2.571 123.096 120.500 0.042 0.000 2.490 466 R HA 0.164 4.505 4.340 0.002 0.000 0.278 466 R C -0.390 175.843 176.300 -0.111 0.000 1.069 466 R CA -0.511 55.422 56.100 -0.278 0.000 1.080 466 R CB 0.642 30.664 30.300 -0.463 0.000 1.030 466 R HN 0.760 nan 8.270 nan 0.000 0.491 467 E N 1.327 121.414 120.200 -0.187 0.000 2.465 467 E HA -0.024 4.327 4.350 0.002 0.000 0.260 467 E C 0.944 177.509 176.600 -0.060 0.000 0.980 467 E CA 0.914 57.255 56.400 -0.099 0.000 0.927 467 E CB 0.352 29.980 29.700 -0.120 0.000 0.934 467 E HN 0.936 nan 8.360 nan 0.000 0.459 468 G N 3.322 112.110 108.800 -0.021 0.000 2.412 468 G HA2 -0.401 3.559 3.960 0.002 0.000 0.252 468 G HA3 -0.401 3.559 3.960 0.002 0.000 0.252 468 G C 0.333 175.248 174.900 0.024 0.000 1.038 468 G CA 0.752 45.849 45.100 -0.004 0.000 0.628 468 G HN 0.598 nan 8.290 nan 0.000 0.531 469 E N 0.736 120.962 120.200 0.044 0.000 2.216 469 E HA 0.523 4.874 4.350 0.002 0.000 0.279 469 E C 0.049 176.741 176.600 0.152 0.000 0.997 469 E CA -0.778 55.680 56.400 0.097 0.000 0.817 469 E CB 0.594 30.373 29.700 0.132 0.000 1.096 469 E HN 0.294 nan 8.360 nan 0.000 0.393 470 K N 2.791 123.277 120.400 0.144 0.000 2.156 470 K HA 0.585 4.906 4.320 0.002 0.000 0.271 470 K C -0.596 176.120 176.600 0.193 0.000 0.995 470 K CA -0.026 56.363 56.287 0.170 0.000 0.890 470 K CB 1.125 33.692 32.500 0.111 0.000 1.073 470 K HN 0.690 nan 8.250 nan 0.000 0.454 471 G N 1.592 110.542 108.800 0.250 0.000 2.347 471 G HA2 0.242 4.203 3.960 0.002 0.000 0.321 471 G HA3 0.242 4.203 3.960 0.002 0.000 0.321 471 G C -0.026 174.971 174.900 0.161 0.000 1.412 471 G CA -0.375 44.828 45.100 0.172 0.000 0.990 471 G HN 0.724 nan 8.290 nan 0.000 0.637 472 A N -0.058 122.787 122.820 0.043 0.000 2.365 472 A HA 0.338 4.659 4.320 0.002 0.000 0.201 472 A C 0.992 178.599 177.584 0.038 0.000 1.169 472 A CA 2.516 54.545 52.037 -0.012 0.000 0.869 472 A CB -1.287 17.692 19.000 -0.033 0.000 0.810 472 A HN 2.336 nan 8.150 nan 0.000 0.540 473 Y N -1.525 118.757 120.300 -0.029 0.000 2.611 473 Y HA -0.117 4.434 4.550 0.002 0.000 0.032 473 Y C 0.686 176.529 175.900 -0.095 0.000 1.807 473 Y CA 0.480 58.554 58.100 -0.042 0.000 1.343 473 Y CB -1.631 36.830 38.460 0.001 0.000 1.994 473 Y HN 1.001 nan 8.280 nan 0.000 0.270 474 T N 0.267 114.854 114.554 0.055 0.000 2.905 474 T HA 0.934 5.285 4.350 0.002 0.000 0.283 474 T C -0.385 174.273 174.700 -0.071 0.000 1.031 474 T CA -1.124 60.967 62.100 -0.015 0.000 1.002 474 T CB 2.413 71.247 68.868 -0.057 0.000 1.200 474 T HN 0.472 nan 8.240 nan 0.000 0.560 475 I N 1.253 121.774 120.570 -0.081 0.000 2.439 475 I HA 0.465 4.636 4.170 0.002 0.000 0.283 475 I C 0.177 176.185 176.117 -0.180 0.000 1.023 475 I CA -0.805 60.438 61.300 -0.094 0.000 1.100 475 I CB 1.419 39.407 38.000 -0.020 0.000 1.238 475 I HN 0.496 nan 8.210 nan 0.000 0.445 476 R N 3.817 124.127 120.500 -0.317 0.000 2.960 476 R HA 0.609 4.950 4.340 0.002 0.000 0.249 476 R C 0.273 176.491 176.300 -0.136 0.000 1.192 476 R CA -0.877 54.937 56.100 -0.477 0.000 1.035 476 R CB 1.324 31.002 30.300 -1.035 0.000 1.234 476 R HN 0.559 nan 8.270 nan 0.000 0.493 477 E N 0.339 120.498 120.200 -0.068 0.000 3.472 477 E HA -0.393 3.958 4.350 0.002 0.000 0.466 477 E C 0.209 176.815 176.600 0.009 0.000 1.624 477 E CA 2.052 58.451 56.400 -0.002 0.000 1.184 477 E CB -0.778 28.930 29.700 0.013 0.000 1.266 477 E HN 0.579 nan 8.360 nan 0.000 0.416 478 N N 0.828 119.532 118.700 0.008 0.000 2.453 478 N HA 0.268 5.009 4.740 0.002 0.000 0.270 478 N C 0.097 175.598 175.510 -0.015 0.000 1.195 478 N CA 1.007 54.054 53.050 -0.005 0.000 0.902 478 N CB 0.786 39.267 38.487 -0.010 0.000 1.186 478 N HN 0.614 nan 8.380 nan 0.000 0.510 479 G N -0.634 108.158 108.800 -0.014 0.000 2.179 479 G HA2 -0.285 3.676 3.960 0.002 0.000 0.260 479 G HA3 -0.285 3.676 3.960 0.002 0.000 0.260 479 G C 0.227 175.113 174.900 -0.023 0.000 0.977 479 G CA 0.415 45.499 45.100 -0.025 0.000 0.641 479 G HN 0.395 nan 8.290 nan 0.000 0.533 480 T N 1.593 116.154 114.554 0.011 0.000 2.831 480 T HA 0.312 4.663 4.350 0.002 0.000 0.291 480 T C 1.912 176.669 174.700 0.095 0.000 0.981 480 T CA 0.315 62.445 62.100 0.051 0.000 1.174 480 T CB 1.812 70.757 68.868 0.127 0.000 0.929 480 T HN 0.291 nan 8.240 nan 0.000 0.532 481 V N 3.684 123.600 119.914 0.002 0.000 2.232 481 V HA -0.003 4.118 4.120 0.002 0.000 0.237 481 V C 0.216 176.421 176.094 0.186 0.000 1.035 481 V CA 1.081 63.352 62.300 -0.047 0.000 0.988 481 V CB -0.903 30.738 31.823 -0.302 0.000 0.636 481 V HN 1.038 nan 8.190 nan 0.000 0.456 482 Y N -1.515 118.734 120.300 -0.084 0.000 2.599 482 Y HA -0.127 4.424 4.550 0.002 0.000 0.021 482 Y C 0.177 176.041 175.900 -0.059 0.000 1.826 482 Y CA 0.197 58.250 58.100 -0.078 0.000 1.359 482 Y CB -0.855 37.515 38.460 -0.150 0.000 2.013 482 Y HN 0.385 nan 8.280 nan 0.000 0.264 483 T N 3.966 118.496 114.554 -0.041 0.000 2.849 483 T HA 0.320 4.671 4.350 0.002 0.000 0.284 483 T C -1.582 172.915 174.700 -0.337 0.000 1.004 483 T CA -1.539 60.345 62.100 -0.359 0.000 1.021 483 T CB 1.021 69.755 68.868 -0.223 0.000 1.013 483 T HN 0.350 nan 8.240 nan 0.000 0.527 484 P HA -0.019 nan 4.420 nan 0.000 0.226 484 P C 0.625 177.852 177.300 -0.122 0.000 1.146 484 P CA 0.730 63.681 63.100 -0.247 0.000 0.773 484 P CB 0.129 31.686 31.700 -0.238 0.000 0.772 485 D N -1.588 118.743 120.400 -0.116 0.000 2.277 485 D HA 0.038 4.679 4.640 0.002 0.000 0.208 485 D C 1.766 178.063 176.300 -0.005 0.000 0.962 485 D CA 1.369 55.339 54.000 -0.050 0.000 0.865 485 D CB -0.433 40.337 40.800 -0.050 0.000 0.939 485 D HN 0.144 nan 8.370 nan 0.000 0.510 486 G N 0.679 109.495 108.800 0.026 0.000 2.157 486 G HA2 -0.290 3.671 3.960 0.002 0.000 0.239 486 G HA3 -0.290 3.671 3.960 0.002 0.000 0.239 486 G C 0.227 175.227 174.900 0.167 0.000 0.982 486 G CA -0.076 45.100 45.100 0.126 0.000 0.650 486 G HN 0.305 nan 8.290 nan 0.000 0.527 487 K N 0.839 121.255 120.400 0.027 0.000 2.339 487 K HA 0.567 4.888 4.320 0.002 0.000 0.286 487 K C 0.872 177.279 176.600 -0.321 0.000 1.050 487 K CA 0.241 56.481 56.287 -0.078 0.000 0.956 487 K CB 1.244 33.700 32.500 -0.074 0.000 0.990 487 K HN 0.478 nan 8.250 nan 0.000 0.475 488 A N 3.192 125.696 122.820 -0.527 0.000 2.993 488 A HA -0.001 4.320 4.320 0.002 0.000 0.281 488 A C 0.466 177.760 177.584 -0.483 0.000 1.847 488 A CA -0.292 51.133 52.037 -1.020 0.000 1.470 488 A CB -1.120 17.478 19.000 -0.670 0.000 1.028 488 A HN 0.706 nan 8.150 nan 0.000 0.604 489 T N 0.544 114.874 114.554 -0.373 0.000 3.462 489 T HA 0.148 4.499 4.350 0.002 0.000 0.257 489 T C 0.119 174.772 174.700 -0.078 0.000 1.015 489 T CA -0.554 61.462 62.100 -0.139 0.000 1.135 489 T CB -0.151 68.692 68.868 -0.042 0.000 1.061 489 T HN 0.502 nan 8.240 nan 0.000 0.772 490 D N 1.306 121.701 120.400 -0.008 0.000 2.058 490 D HA 0.076 4.717 4.640 0.002 0.000 0.258 490 D C 1.195 177.690 176.300 0.326 0.000 1.192 490 D CA -0.269 53.783 54.000 0.087 0.000 0.967 490 D CB -0.059 40.775 40.800 0.058 0.000 1.217 490 D HN 0.714 nan 8.370 nan 0.000 0.515 491 Y N -2.089 118.195 120.300 -0.027 0.000 2.742 491 Y HA -0.347 4.204 4.550 0.002 0.000 0.485 491 Y C 0.836 176.744 175.900 0.014 0.000 1.119 491 Y CA 1.549 59.652 58.100 0.005 0.000 2.917 491 Y CB -0.899 37.573 38.460 0.020 0.000 0.951 491 Y HN 0.181 nan 8.280 nan 0.000 0.562 492 R N 2.197 122.805 120.500 0.179 0.000 2.351 492 R HA 0.405 4.746 4.340 0.002 0.000 0.318 492 R C -0.326 175.981 176.300 0.012 0.000 1.055 492 R CA 0.527 56.669 56.100 0.070 0.000 0.968 492 R CB 0.117 30.401 30.300 -0.027 0.000 0.974 492 R HN 0.249 nan 8.270 nan 0.000 0.439 493 V N -0.039 119.896 119.914 0.034 0.000 2.709 493 V HA 0.542 4.663 4.120 0.002 0.000 0.308 493 V C 0.016 176.123 176.094 0.022 0.000 1.062 493 V CA -1.140 61.163 62.300 0.005 0.000 0.901 493 V CB 2.296 34.108 31.823 -0.018 0.000 1.003 493 V HN 0.275 nan 8.190 nan 0.000 0.425 494 V N 4.200 124.096 119.914 -0.029 0.000 2.472 494 V HA 0.476 4.597 4.120 0.002 0.000 0.290 494 V C 0.225 176.308 176.094 -0.018 0.000 1.037 494 V CA -0.563 61.716 62.300 -0.035 0.000 0.908 494 V CB 1.848 33.615 31.823 -0.094 0.000 0.985 494 V HN 0.815 nan 8.190 nan 0.000 0.454 495 V N 4.274 124.193 119.914 0.007 0.000 2.530 495 V HA 0.327 4.448 4.120 0.002 0.000 0.282 495 V C 0.358 176.449 176.094 -0.005 0.000 1.048 495 V CA -0.001 62.300 62.300 0.002 0.000 0.997 495 V CB 0.921 32.769 31.823 0.040 0.000 0.987 495 V HN 1.137 nan 8.190 nan 0.000 0.477 496 D N 2.997 123.388 120.400 -0.015 0.000 2.399 496 D HA 0.161 4.802 4.640 0.002 0.000 0.269 496 D C -2.342 173.937 176.300 -0.035 0.000 1.105 496 D CA -0.106 53.876 54.000 -0.030 0.000 0.844 496 D CB -0.419 40.356 40.800 -0.041 0.000 1.372 496 D HN 0.529 nan 8.370 nan 0.000 0.517 497 P HA 0.227 nan 4.420 nan 0.000 0.226 497 P C -0.249 177.075 177.300 0.041 0.000 1.832 497 P CA -0.442 62.659 63.100 0.001 0.000 1.092 497 P CB 0.740 32.439 31.700 -0.001 0.000 1.873 498 V N -0.397 119.571 119.914 0.090 0.000 3.109 498 V HA 0.627 4.748 4.120 0.002 0.000 0.317 498 V C 0.752 177.050 176.094 0.340 0.000 1.074 498 V CA -0.292 62.118 62.300 0.183 0.000 1.033 498 V CB 1.931 33.895 31.823 0.236 0.000 1.111 498 V HN 0.301 nan 8.190 nan 0.000 0.458 499 K N -0.242 120.310 120.400 0.253 0.000 2.967 499 K HA 0.196 4.517 4.320 0.002 0.000 0.293 499 K C -2.059 174.531 176.600 -0.017 0.000 3.020 499 K CA 0.148 56.485 56.287 0.083 0.000 1.602 499 K CB -1.238 31.306 32.500 0.073 0.000 3.229 499 K HN 0.686 nan 8.250 nan 0.000 0.281 500 P HA 0.203 nan 4.420 nan 0.000 0.342 500 P C -0.603 176.499 177.300 -0.330 0.000 1.369 500 P CA -0.061 62.971 63.100 -0.113 0.000 0.800 500 P CB 0.119 31.795 31.700 -0.040 0.000 1.884 501 A N -1.204 121.440 122.820 -0.293 0.000 2.324 501 A HA 0.150 4.471 4.320 0.002 0.000 0.240 501 A C -0.466 176.913 177.584 -0.343 0.000 1.347 501 A CA -0.118 51.640 52.037 -0.464 0.000 1.036 501 A CB -1.954 16.930 19.000 -0.193 0.000 0.917 501 A HN 0.504 nan 8.150 nan 0.000 0.519 502 Y N -2.240 118.101 120.300 0.068 0.000 4.841 502 Y HA -0.332 4.219 4.550 0.002 0.000 0.242 502 Y C 1.915 177.886 175.900 0.119 0.000 1.002 502 Y CA 0.536 58.686 58.100 0.083 0.000 2.011 502 Y CB -2.852 35.655 38.460 0.077 0.000 1.554 502 Y HN 0.648 nan 8.280 nan 0.000 0.618 503 S N -0.162 115.644 115.700 0.177 0.000 2.442 503 S HA -0.143 4.328 4.470 0.002 0.000 0.236 503 S C 1.353 176.063 174.600 0.183 0.000 1.007 503 S CA 1.151 59.455 58.200 0.175 0.000 0.965 503 S CB -0.181 63.087 63.200 0.115 0.000 0.773 503 S HN 0.652 nan 8.310 nan 0.000 0.504 504 D N 0.739 121.237 120.400 0.164 0.000 2.339 504 D HA 0.060 4.701 4.640 0.002 0.000 0.217 504 D C 0.431 176.818 176.300 0.144 0.000 1.050 504 D CA -0.126 53.959 54.000 0.141 0.000 0.856 504 D CB -0.328 40.551 40.800 0.131 0.000 0.922 504 D HN 0.405 nan 8.370 nan 0.000 0.518 505 K N 0.573 121.096 120.400 0.205 0.000 2.451 505 K HA 0.222 4.543 4.320 0.002 0.000 0.280 505 K C 1.060 177.749 176.600 0.148 0.000 1.020 505 K CA 1.053 57.462 56.287 0.203 0.000 1.008 505 K CB 0.109 32.772 32.500 0.270 0.000 0.917 505 K HN 0.179 nan 8.250 nan 0.000 0.478 506 G N 3.040 111.805 108.800 -0.058 0.000 2.179 506 G HA2 -0.227 3.734 3.960 0.002 0.000 0.260 506 G HA3 -0.227 3.734 3.960 0.002 0.000 0.260 506 G C -0.333 174.354 174.900 -0.356 0.000 0.977 506 G CA 0.190 45.024 45.100 -0.444 0.000 0.641 506 G HN 0.740 nan 8.290 nan 0.000 0.533 507 D N 0.004 120.309 120.400 -0.158 0.000 2.488 507 D HA 0.386 5.027 4.640 0.002 0.000 0.238 507 D C 0.498 176.765 176.300 -0.055 0.000 1.138 507 D CA 0.220 54.143 54.000 -0.128 0.000 0.873 507 D CB 1.158 41.974 40.800 0.026 0.000 1.183 507 D HN 0.357 nan 8.370 nan 0.000 0.458 508 L N 3.521 124.660 121.223 -0.140 0.000 2.313 508 L HA 0.363 4.704 4.340 0.002 0.000 0.283 508 L C -1.256 175.565 176.870 -0.083 0.000 1.013 508 L CA -0.610 54.204 54.840 -0.044 0.000 0.816 508 L CB 0.586 42.617 42.059 -0.047 0.000 1.236 508 L HN 0.318 nan 8.230 nan 0.000 0.419 509 Y N 3.834 124.120 120.300 -0.024 0.000 2.446 509 Y HA 0.349 4.900 4.550 0.002 0.000 0.338 509 Y C 0.750 176.670 175.900 0.032 0.000 1.055 509 Y CA -0.433 57.668 58.100 0.001 0.000 1.101 509 Y CB 2.091 40.546 38.460 -0.009 0.000 1.221 509 Y HN 0.545 nan 8.280 nan 0.000 0.460 510 K N 0.636 121.148 120.400 0.187 0.000 2.306 510 K HA 0.255 4.576 4.320 0.002 0.000 0.200 510 K C 0.825 177.534 176.600 0.182 0.000 1.083 510 K CA 0.705 57.108 56.287 0.193 0.000 0.959 510 K CB 0.370 32.973 32.500 0.172 0.000 0.994 510 K HN 0.935 nan 8.250 nan 0.000 0.492 511 G N -0.065 108.829 108.800 0.156 0.000 3.387 511 G HA2 0.050 4.011 3.960 0.002 0.000 0.194 511 G HA3 0.050 4.011 3.960 0.002 0.000 0.194 511 G C 0.247 175.221 174.900 0.123 0.000 1.417 511 G CA -0.306 44.844 45.100 0.083 0.000 0.777 511 G HN 0.071 nan 8.290 nan 0.000 0.721 512 N N 0.919 119.680 118.700 0.101 0.000 2.398 512 N HA 0.072 4.813 4.740 0.002 0.000 0.188 512 N C 0.580 176.245 175.510 0.258 0.000 1.122 512 N CA 0.201 53.329 53.050 0.131 0.000 0.866 512 N CB 0.418 38.937 38.487 0.053 0.000 0.970 512 N HN 0.681 nan 8.380 nan 0.000 0.462 513 Q N -0.308 119.619 119.800 0.213 0.000 2.214 513 Q HA 0.329 4.670 4.340 0.002 0.000 0.251 513 Q C 0.512 176.478 176.000 -0.056 0.000 0.936 513 Q CA -0.748 55.118 55.803 0.105 0.000 0.894 513 Q CB 1.546 30.311 28.738 0.045 0.000 1.252 513 Q HN -0.169 nan 8.270 nan 0.000 0.448 514 L N 2.208 123.250 121.223 -0.301 0.000 2.362 514 L HA 0.224 4.564 4.340 0.002 0.000 0.200 514 L C 0.939 177.589 176.870 -0.365 0.000 1.229 514 L CA 1.182 55.611 54.840 -0.685 0.000 2.770 514 L CB -0.680 41.089 42.059 -0.482 0.000 2.643 514 L HN 1.099 nan 8.230 nan 0.000 1.032 515 L N -4.449 116.631 121.223 -0.238 0.000 1.414 515 L HA 0.117 4.457 4.340 0.002 0.000 0.233 515 L C 0.294 177.107 176.870 -0.095 0.000 1.511 515 L CA 0.129 54.896 54.840 -0.121 0.000 1.630 515 L CB -0.923 41.084 42.059 -0.086 0.000 1.855 515 L HN 0.711 nan 8.230 nan 0.000 0.489 516 G N -0.654 108.057 108.800 -0.148 0.000 2.604 516 G HA2 0.372 4.333 3.960 0.002 0.000 0.242 516 G HA3 0.372 4.333 3.960 0.002 0.000 0.242 516 G C -2.056 172.613 174.900 -0.385 0.000 1.208 516 G CA 0.341 45.346 45.100 -0.158 0.000 0.912 516 G HN 0.202 nan 8.290 nan 0.000 0.502 517 N N -0.064 118.244 118.700 -0.653 0.000 2.406 517 N HA 0.186 4.927 4.740 0.002 0.000 0.283 517 N C 1.027 176.161 175.510 -0.628 0.000 1.074 517 N CA -0.339 52.187 53.050 -0.873 0.000 0.916 517 N CB 2.259 39.799 38.487 -1.579 0.000 1.639 517 N HN 0.684 nan 8.380 nan 0.000 0.485 518 I N 0.396 120.666 120.570 -0.500 0.000 2.916 518 I HA -0.034 4.137 4.170 0.002 0.000 0.267 518 I C 0.215 176.239 176.117 -0.155 0.000 1.263 518 I CA 0.801 61.920 61.300 -0.301 0.000 1.471 518 I CB -0.277 37.542 38.000 -0.302 0.000 1.089 518 I HN 0.324 nan 8.210 nan 0.000 0.468 519 Y N 0.392 120.691 120.300 -0.002 0.000 2.466 519 Y HA 0.329 4.880 4.550 0.002 0.000 0.272 519 Y C 0.687 176.782 175.900 0.324 0.000 1.169 519 Y CA -1.406 56.773 58.100 0.131 0.000 1.285 519 Y CB -0.695 37.848 38.460 0.139 0.000 1.078 519 Y HN -0.012 nan 8.280 nan 0.000 0.523 520 F N 0.499 120.536 119.950 0.146 0.000 2.443 520 F HA 0.241 4.769 4.527 0.002 0.000 0.353 520 F C 1.311 177.161 175.800 0.083 0.000 1.101 520 F CA -0.597 57.462 58.000 0.098 0.000 1.226 520 F CB 1.074 40.106 39.000 0.055 0.000 1.140 520 F HN -0.120 nan 8.300 nan 0.000 0.557 521 T N 0.181 114.872 114.554 0.228 0.000 2.999 521 T HA 0.083 4.434 4.350 0.002 0.000 0.247 521 T C 0.498 175.244 174.700 0.076 0.000 1.012 521 T CA 0.488 62.669 62.100 0.136 0.000 1.048 521 T CB 0.296 69.227 68.868 0.104 0.000 1.020 521 T HN 0.442 nan 8.240 nan 0.000 0.478 522 T N 2.691 117.271 114.554 0.043 0.000 2.885 522 T HA 0.377 4.728 4.350 0.002 0.000 0.285 522 T C -0.389 174.312 174.700 0.001 0.000 1.019 522 T CA -0.775 61.328 62.100 0.006 0.000 1.010 522 T CB 1.172 70.025 68.868 -0.025 0.000 1.022 522 T HN 0.108 nan 8.240 nan 0.000 0.466 523 N N 1.479 120.180 118.700 0.000 0.000 2.714 523 N HA -0.158 4.583 4.740 0.002 0.000 0.252 523 N C -0.540 174.987 175.510 0.028 0.000 1.014 523 N CA 0.716 53.766 53.050 -0.000 0.000 0.735 523 N CB -1.005 37.469 38.487 -0.022 0.000 0.924 523 N HN 0.635 nan 8.380 nan 0.000 0.540 524 K N -0.206 120.226 120.400 0.053 0.000 2.326 524 K HA 0.186 4.507 4.320 0.002 0.000 0.275 524 K C 1.158 177.795 176.600 0.061 0.000 1.018 524 K CA 0.182 56.529 56.287 0.100 0.000 0.962 524 K CB 0.584 33.138 32.500 0.090 0.000 0.953 524 K HN 0.094 nan 8.250 nan 0.000 0.475 525 T N -0.253 114.352 114.554 0.086 0.000 3.086 525 T HA -0.025 4.326 4.350 0.002 0.000 0.250 525 T C 0.511 175.214 174.700 0.005 0.000 1.074 525 T CA -0.033 62.091 62.100 0.039 0.000 0.988 525 T CB 0.082 68.981 68.868 0.052 0.000 0.988 525 T HN 0.677 nan 8.240 nan 0.000 0.530 526 S N 1.196 116.896 115.700 0.001 0.000 2.600 526 S HA 0.522 4.993 4.470 0.002 0.000 0.300 526 S C -2.497 172.050 174.600 -0.090 0.000 1.087 526 S CA -1.515 56.666 58.200 -0.032 0.000 0.965 526 S CB 2.438 65.627 63.200 -0.017 0.000 1.089 526 S HN -0.137 nan 8.310 nan 0.000 0.496 527 P HA 0.250 nan 4.420 nan 0.000 0.245 527 P C -0.645 176.291 177.300 -0.607 0.000 1.206 527 P CA 0.280 63.107 63.100 -0.455 0.000 0.781 527 P CB -0.195 31.093 31.700 -0.687 0.000 0.994 528 F N 1.602 121.487 119.950 -0.109 0.000 2.469 528 F HA 0.492 5.020 4.527 0.002 0.000 0.332 528 F C 1.134 176.892 175.800 -0.070 0.000 1.103 528 F CA -0.902 57.024 58.000 -0.124 0.000 0.979 528 F CB 1.734 40.632 39.000 -0.171 0.000 1.137 528 F HN -0.220 nan 8.300 nan 0.000 0.463 529 R N 2.922 123.529 120.500 0.179 0.000 2.808 529 R HA 0.828 5.169 4.340 0.002 0.000 0.272 529 R C -0.886 175.531 176.300 0.195 0.000 0.995 529 R CA -1.046 55.147 56.100 0.156 0.000 0.917 529 R CB 1.687 32.085 30.300 0.163 0.000 1.217 529 R HN 0.694 nan 8.270 nan 0.000 0.471 530 I N -0.395 120.287 120.570 0.186 0.000 3.322 530 I HA 0.571 4.742 4.170 0.002 0.000 0.296 530 I C 0.303 176.627 176.117 0.346 0.000 1.101 530 I CA -1.006 60.421 61.300 0.212 0.000 1.166 530 I CB 0.565 38.664 38.000 0.165 0.000 1.475 530 I HN 0.766 nan 8.210 nan 0.000 0.665 531 A N 1.735 124.790 122.820 0.393 0.000 2.425 531 A HA 0.177 4.498 4.320 0.002 0.000 0.249 531 A C 0.291 178.059 177.584 0.307 0.000 1.084 531 A CA -0.429 51.846 52.037 0.396 0.000 0.781 531 A CB 0.070 19.297 19.000 0.379 0.000 1.019 531 A HN 0.745 nan 8.150 nan 0.000 0.490 532 K N 1.922 122.431 120.400 0.182 0.000 2.166 532 K HA 0.158 4.479 4.320 0.002 0.000 0.273 532 K C -1.063 175.616 176.600 0.132 0.000 1.095 532 K CA 0.134 56.520 56.287 0.165 0.000 0.985 532 K CB -0.093 32.458 32.500 0.086 0.000 1.172 532 K HN 0.788 nan 8.250 nan 0.000 0.401 533 D N 0.539 121.046 120.400 0.179 0.000 2.643 533 D HA 0.118 4.759 4.640 0.002 0.000 0.283 533 D C -1.405 174.810 176.300 -0.142 0.000 1.242 533 D CA -0.439 53.525 54.000 -0.061 0.000 0.863 533 D CB 2.129 42.713 40.800 -0.359 0.000 1.382 533 D HN 0.293 nan 8.370 nan 0.000 0.444 534 S N 0.448 115.944 115.700 -0.341 0.000 2.545 534 S HA 0.584 5.055 4.470 0.002 0.000 0.275 534 S C -1.126 172.998 174.600 -0.794 0.000 1.299 534 S CA -0.153 57.664 58.200 -0.639 0.000 1.048 534 S CB 0.062 63.061 63.200 -0.335 0.000 0.938 534 S HN 0.313 nan 8.310 nan 0.000 0.496 535 Y N 1.912 121.844 120.300 -0.613 0.000 2.634 535 Y HA 0.702 5.253 4.550 0.002 0.000 0.340 535 Y C -0.679 174.958 175.900 -0.439 0.000 1.058 535 Y CA -1.154 56.709 58.100 -0.394 0.000 1.081 535 Y CB 1.603 39.868 38.460 -0.325 0.000 1.295 535 Y HN 0.570 nan 8.280 nan 0.000 0.487 536 L N 1.575 122.762 121.223 -0.060 0.000 2.404 536 L HA 0.538 4.879 4.340 0.002 0.000 0.272 536 L C -2.007 174.913 176.870 0.083 0.000 0.980 536 L CA -0.554 54.206 54.840 -0.135 0.000 0.836 536 L CB 0.731 42.657 42.059 -0.221 0.000 1.238 536 L HN 0.533 nan 8.230 nan 0.000 0.408 537 W N 5.797 126.847 121.300 -0.416 0.000 2.719 537 W HA 0.756 5.417 4.660 0.002 0.000 0.352 537 W C -0.314 175.742 176.519 -0.771 0.000 1.085 537 W CA -1.013 56.017 57.345 -0.524 0.000 1.187 537 W CB 1.844 31.002 29.460 -0.502 0.000 1.417 537 W HN 0.269 nan 8.180 nan 0.000 0.557 538 M N 2.093 121.506 119.600 -0.310 0.000 2.433 538 M HA 0.537 5.018 4.480 0.002 0.000 0.290 538 M C -1.554 174.776 176.300 0.049 0.000 1.173 538 M CA -0.173 55.018 55.300 -0.181 0.000 0.905 538 M CB 2.048 34.603 32.600 -0.075 0.000 1.692 538 M HN 0.353 nan 8.290 nan 0.000 0.462 539 S N 3.832 119.689 115.700 0.263 0.000 2.542 539 S HA 0.830 5.301 4.470 0.002 0.000 0.293 539 S C -1.455 173.475 174.600 0.550 0.000 1.089 539 S CA -0.531 57.856 58.200 0.312 0.000 0.961 539 S CB 1.736 65.138 63.200 0.336 0.000 1.062 539 S HN 0.619 nan 8.310 nan 0.000 0.483 540 Y N -0.784 119.748 120.300 0.386 0.000 2.570 540 Y HA 0.867 5.418 4.550 0.002 0.000 0.345 540 Y C -0.341 175.464 175.900 -0.157 0.000 1.014 540 Y CA -1.221 56.938 58.100 0.099 0.000 1.063 540 Y CB 1.259 39.627 38.460 -0.153 0.000 1.272 540 Y HN 0.505 nan 8.280 nan 0.000 0.477 541 S N 0.727 116.228 115.700 -0.332 0.000 2.561 541 S HA 0.379 4.850 4.470 0.002 0.000 0.303 541 S C -0.874 173.546 174.600 -0.300 0.000 1.110 541 S CA -0.648 57.200 58.200 -0.587 0.000 1.034 541 S CB 0.814 63.183 63.200 -1.385 0.000 1.010 541 S HN 0.778 nan 8.310 nan 0.000 0.482 542 D N 2.419 122.718 120.400 -0.167 0.000 2.398 542 D HA 0.135 4.776 4.640 0.002 0.000 0.210 542 D C -0.232 175.993 176.300 -0.125 0.000 1.094 542 D CA 0.245 54.171 54.000 -0.123 0.000 0.839 542 D CB 0.489 41.258 40.800 -0.052 0.000 0.963 542 D HN 0.734 nan 8.370 nan 0.000 0.506 543 D N -0.144 120.157 120.400 -0.165 0.000 2.980 543 D HA 0.117 4.758 4.640 0.002 0.000 0.333 543 D C -0.007 176.212 176.300 -0.135 0.000 1.356 543 D CA -0.630 53.296 54.000 -0.124 0.000 0.847 543 D CB 0.176 40.921 40.800 -0.091 0.000 1.122 543 D HN -0.245 nan 8.370 nan 0.000 0.475 544 D N -0.042 120.270 120.400 -0.147 0.000 2.945 544 D HA -0.156 4.485 4.640 0.002 0.000 0.225 544 D C 1.260 177.500 176.300 -0.100 0.000 1.158 544 D CA 1.999 55.937 54.000 -0.103 0.000 0.805 544 D CB -1.183 39.583 40.800 -0.057 0.000 1.098 544 D HN 0.792 nan 8.370 nan 0.000 0.426 545 G N -1.155 107.499 108.800 -0.243 0.000 2.176 545 G HA2 -0.369 3.592 3.960 0.002 0.000 0.232 545 G HA3 -0.369 3.592 3.960 0.002 0.000 0.232 545 G C 1.081 175.964 174.900 -0.028 0.000 0.986 545 G CA 0.690 45.674 45.100 -0.192 0.000 0.643 545 G HN 0.536 nan 8.290 nan 0.000 0.522 546 K N 0.067 120.413 120.400 -0.090 0.000 2.076 546 K HA 0.161 4.482 4.320 0.002 0.000 0.204 546 K C 1.389 178.018 176.600 0.048 0.000 1.051 546 K CA 1.545 57.845 56.287 0.022 0.000 0.949 546 K CB -0.010 32.488 32.500 -0.004 0.000 0.726 546 K HN 0.627 nan 8.250 nan 0.000 0.443 547 T N -2.046 112.448 114.554 -0.100 0.000 2.893 547 T HA 0.510 4.861 4.350 0.002 0.000 0.291 547 T C -1.283 173.298 174.700 -0.198 0.000 1.028 547 T CA -0.949 61.149 62.100 -0.004 0.000 0.995 547 T CB 1.246 70.123 68.868 0.016 0.000 1.051 547 T HN 0.104 nan 8.240 nan 0.000 0.470 548 W N 1.197 122.542 121.300 0.075 0.000 2.864 548 W HA 0.617 5.278 4.660 0.001 0.000 0.343 548 W C 0.513 177.033 176.519 0.001 0.000 1.109 548 W CA -0.738 56.634 57.345 0.044 0.000 1.192 548 W CB 1.952 31.475 29.460 0.105 0.000 1.426 548 W HN 0.988 nan 8.180 nan 0.000 0.529 549 S N 1.357 117.019 115.700 -0.063 0.000 2.614 549 S HA 0.718 5.189 4.470 0.002 0.000 0.265 549 S C 0.212 174.566 174.600 -0.410 0.000 1.303 549 S CA -0.710 57.272 58.200 -0.363 0.000 1.000 549 S CB 0.842 63.338 63.200 -1.173 0.000 0.935 549 S HN 0.727 nan 8.310 nan 0.000 0.551 550 A N 1.738 124.153 122.820 -0.676 0.000 2.445 550 A HA 0.494 4.815 4.320 0.002 0.000 0.242 550 A C -2.420 174.804 177.584 -0.600 0.000 1.075 550 A CA -1.390 49.969 52.037 -1.131 0.000 0.777 550 A CB -1.006 17.553 19.000 -0.735 0.000 1.013 550 A HN 0.694 nan 8.150 nan 0.000 0.493 551 P HA 0.185 nan 4.420 nan 0.000 0.263 551 P C -0.727 176.280 177.300 -0.488 0.000 1.195 551 P CA 0.305 63.165 63.100 -0.401 0.000 0.762 551 P CB 0.380 31.771 31.700 -0.514 0.000 0.799 552 Q N 2.105 121.719 119.800 -0.310 0.000 2.274 552 Q HA 0.222 4.563 4.340 0.002 0.000 0.256 552 Q C -0.358 175.435 176.000 -0.345 0.000 0.927 552 Q CA -0.070 55.586 55.803 -0.245 0.000 0.939 552 Q CB 0.342 29.068 28.738 -0.020 0.000 1.201 552 Q HN 0.278 nan 8.270 nan 0.000 0.426 553 D N 2.563 122.752 120.400 -0.352 0.000 2.352 553 D HA 0.067 4.708 4.640 0.002 0.000 0.245 553 D C 0.340 176.615 176.300 -0.040 0.000 1.224 553 D CA -0.077 53.820 54.000 -0.172 0.000 0.879 553 D CB 0.399 41.182 40.800 -0.029 0.000 1.057 553 D HN 0.652 nan 8.370 nan 0.000 0.491 554 I N 0.309 120.860 120.570 -0.031 0.000 3.956 554 I HA 0.089 4.260 4.170 0.002 0.000 0.333 554 I C 1.359 177.402 176.117 -0.122 0.000 1.302 554 I CA -0.382 60.867 61.300 -0.086 0.000 1.122 554 I CB 0.049 37.942 38.000 -0.178 0.000 1.013 554 I HN 0.057 nan 8.210 nan 0.000 0.405 555 T N 3.119 117.639 114.554 -0.057 0.000 2.592 555 T HA -0.128 4.223 4.350 0.002 0.000 0.267 555 T C -0.287 174.246 174.700 -0.278 0.000 1.060 555 T CA 2.421 64.460 62.100 -0.101 0.000 1.167 555 T CB -1.712 67.255 68.868 0.165 0.000 0.863 555 T HN 0.415 nan 8.240 nan 0.000 0.431 556 P HA 0.019 nan 4.420 nan 0.000 0.225 556 P C 1.365 178.482 177.300 -0.305 0.000 1.148 556 P CA 1.036 63.799 63.100 -0.561 0.000 0.779 556 P CB -0.327 30.890 31.700 -0.805 0.000 0.780 557 M N -0.714 118.741 119.600 -0.243 0.000 2.319 557 M HA -0.042 4.439 4.480 0.002 0.000 0.265 557 M C 1.788 177.984 176.300 -0.174 0.000 1.068 557 M CA 1.483 56.665 55.300 -0.197 0.000 1.118 557 M CB -0.338 32.158 32.600 -0.173 0.000 1.395 557 M HN -0.082 nan 8.290 nan 0.000 0.435 558 V N -3.973 115.838 119.914 -0.172 0.000 3.497 558 V HA 0.269 4.390 4.120 0.002 0.000 0.272 558 V C 0.518 176.510 176.094 -0.171 0.000 1.474 558 V CA -0.328 61.885 62.300 -0.144 0.000 1.025 558 V CB -0.118 31.622 31.823 -0.137 0.000 0.820 558 V HN 0.165 nan 8.190 nan 0.000 0.437 559 K N 2.100 122.373 120.400 -0.211 0.000 2.253 559 K HA 0.740 5.061 4.320 0.002 0.000 0.277 559 K C 0.259 176.700 176.600 -0.264 0.000 1.053 559 K CA 0.133 56.260 56.287 -0.267 0.000 0.892 559 K CB 1.387 33.727 32.500 -0.267 0.000 1.102 559 K HN 0.552 nan 8.250 nan 0.000 0.469 560 A N 3.333 125.929 122.820 -0.374 0.000 2.296 560 A HA 0.102 4.422 4.320 0.002 0.000 0.264 560 A C 0.473 177.840 177.584 -0.361 0.000 1.097 560 A CA -0.317 51.505 52.037 -0.357 0.000 0.811 560 A CB 0.251 18.985 19.000 -0.442 0.000 1.072 560 A HN 0.902 nan 8.150 nan 0.000 0.495 561 D N 0.172 120.480 120.400 -0.155 0.000 2.178 561 D HA -0.153 4.488 4.640 0.002 0.000 0.201 561 D C 1.663 177.966 176.300 0.005 0.000 0.980 561 D CA 1.822 55.805 54.000 -0.029 0.000 0.842 561 D CB -0.193 40.655 40.800 0.081 0.000 0.948 561 D HN 0.878 nan 8.370 nan 0.000 0.472 562 W N 0.164 121.488 121.300 0.041 0.000 2.737 562 W HA 0.220 4.881 4.660 0.001 0.000 0.262 562 W C 0.455 177.003 176.519 0.049 0.000 1.282 562 W CA -0.492 56.883 57.345 0.049 0.000 1.386 562 W CB -0.755 28.744 29.460 0.066 0.000 1.099 562 W HN -0.170 nan 8.180 nan 0.000 0.621 563 M N 2.444 121.682 119.600 -0.603 0.000 2.269 563 M HA 0.017 4.498 4.480 0.002 0.000 0.350 563 M C 1.434 177.635 176.300 -0.165 0.000 1.429 563 M CA 0.791 55.742 55.300 -0.582 0.000 1.063 563 M CB 1.399 33.490 32.600 -0.848 0.000 1.841 563 M HN -0.079 nan 8.290 nan 0.000 0.455 564 K N 3.502 123.911 120.400 0.016 0.000 2.079 564 K HA 0.144 4.465 4.320 0.002 0.000 0.214 564 K C 0.061 176.698 176.600 0.061 0.000 1.024 564 K CA 0.285 56.610 56.287 0.062 0.000 0.948 564 K CB 0.204 32.799 32.500 0.158 0.000 0.830 564 K HN 0.509 nan 8.250 nan 0.000 0.452 565 F N 2.028 121.997 119.950 0.031 0.000 2.412 565 F HA 0.392 4.920 4.527 0.001 0.000 0.348 565 F C -0.996 174.716 175.800 -0.147 0.000 1.102 565 F CA -0.833 57.154 58.000 -0.022 0.000 1.196 565 F CB 0.967 40.011 39.000 0.073 0.000 1.144 565 F HN 0.066 nan 8.300 nan 0.000 0.541 566 L N 6.390 126.919 121.223 -1.157 0.000 2.446 566 L HA 0.821 5.162 4.340 0.002 0.000 0.268 566 L C -0.861 175.125 176.870 -1.473 0.000 0.975 566 L CA 0.050 54.207 54.840 -1.139 0.000 0.848 566 L CB 1.473 43.166 42.059 -0.610 0.000 1.225 566 L HN 0.743 nan 8.230 nan 0.000 0.410 567 G N 3.023 110.872 108.800 -1.585 0.000 2.672 567 G HA2 0.603 4.564 3.960 0.002 0.000 0.292 567 G HA3 0.603 4.564 3.960 0.002 0.000 0.292 567 G C -0.953 173.771 174.900 -0.293 0.000 1.375 567 G CA -0.278 44.346 45.100 -0.793 0.000 0.890 567 G HN 0.867 nan 8.290 nan 0.000 0.476 568 V N -1.056 118.837 119.914 -0.034 0.000 2.924 568 V HA 0.687 4.808 4.120 0.002 0.000 0.305 568 V C 0.940 177.219 176.094 0.309 0.000 1.073 568 V CA -0.002 62.359 62.300 0.102 0.000 1.098 568 V CB 1.147 33.028 31.823 0.096 0.000 1.000 568 V HN 1.134 nan 8.190 nan 0.000 0.484 569 G N 4.242 113.222 108.800 0.300 0.000 2.663 569 G HA2 0.514 4.475 3.960 0.002 0.000 0.320 569 G HA3 0.514 4.475 3.960 0.002 0.000 0.320 569 G C -2.034 172.982 174.900 0.193 0.000 0.937 569 G CA -1.100 44.165 45.100 0.274 0.000 1.332 569 G HN 0.759 nan 8.290 nan 0.000 0.461 570 P HA 0.365 nan 4.420 nan 0.000 0.269 570 P C 0.825 178.216 177.300 0.152 0.000 1.215 570 P CA 0.695 63.910 63.100 0.192 0.000 0.780 570 P CB 1.730 33.579 31.700 0.248 0.000 0.898 571 G N 0.958 109.856 108.800 0.164 0.000 2.225 571 G HA2 0.017 3.978 3.960 0.002 0.000 0.203 571 G HA3 0.017 3.978 3.960 0.002 0.000 0.203 571 G C -1.359 173.650 174.900 0.181 0.000 1.335 571 G CA -0.507 44.689 45.100 0.160 0.000 1.183 571 G HN 0.573 nan 8.290 nan 0.000 0.488 572 T N 1.139 115.806 114.554 0.188 0.000 2.786 572 T HA 0.663 5.014 4.350 0.002 0.000 0.283 572 T C 0.756 175.582 174.700 0.210 0.000 0.992 572 T CA 0.465 62.690 62.100 0.208 0.000 0.954 572 T CB 1.207 70.204 68.868 0.215 0.000 0.934 572 T HN 1.293 nan 8.240 nan 0.000 0.440 573 G N 2.096 111.028 108.800 0.220 0.000 2.588 573 G HA2 0.706 4.667 3.960 0.002 0.000 0.278 573 G HA3 0.706 4.667 3.960 0.002 0.000 0.278 573 G C -0.250 174.784 174.900 0.224 0.000 1.307 573 G CA -0.721 44.511 45.100 0.222 0.000 1.016 573 G HN 0.908 nan 8.290 nan 0.000 0.503 574 I N -3.231 117.470 120.570 0.218 0.000 2.934 574 I HA 0.742 4.913 4.170 0.002 0.000 0.306 574 I C -1.057 175.172 176.117 0.187 0.000 1.110 574 I CA -1.236 60.184 61.300 0.200 0.000 1.019 574 I CB 2.437 40.550 38.000 0.187 0.000 1.227 574 I HN 0.256 nan 8.210 nan 0.000 0.434 575 V N 4.964 124.978 119.914 0.167 0.000 2.398 575 V HA 0.371 4.492 4.120 0.002 0.000 0.286 575 V C 0.274 176.434 176.094 0.109 0.000 1.026 575 V CA -0.673 61.713 62.300 0.143 0.000 0.868 575 V CB 1.495 33.410 31.823 0.153 0.000 0.982 575 V HN 0.541 nan 8.190 nan 0.000 0.443 576 L N 5.951 127.227 121.223 0.088 0.000 2.462 576 L HA 0.263 4.604 4.340 0.002 0.000 0.272 576 L C 1.640 178.540 176.870 0.050 0.000 1.166 576 L CA 0.120 54.996 54.840 0.060 0.000 0.880 576 L CB 0.246 42.335 42.059 0.050 0.000 1.142 576 L HN 0.789 nan 8.230 nan 0.000 0.473 577 R N 1.562 122.080 120.500 0.030 0.000 2.290 577 R HA 0.128 4.469 4.340 0.002 0.000 0.197 577 R C -0.091 176.214 176.300 0.008 0.000 0.913 577 R CA 0.027 56.142 56.100 0.024 0.000 1.040 577 R CB -0.027 30.285 30.300 0.019 0.000 0.992 577 R HN 0.791 nan 8.270 nan 0.000 0.500 578 N N -0.919 117.780 118.700 -0.003 0.000 2.825 578 N HA 0.518 5.259 4.740 0.002 0.000 0.253 578 N C -0.454 175.041 175.510 -0.024 0.000 1.426 578 N CA -0.131 52.910 53.050 -0.014 0.000 0.851 578 N CB 1.595 40.070 38.487 -0.019 0.000 1.470 578 N HN 0.133 nan 8.380 nan 0.000 0.517 579 G N -0.549 108.225 108.800 -0.043 0.000 2.728 579 G HA2 -0.126 3.835 3.960 0.002 0.000 0.294 579 G HA3 -0.126 3.835 3.960 0.002 0.000 0.294 579 G C -2.029 172.791 174.900 -0.133 0.000 1.342 579 G CA -0.309 44.744 45.100 -0.079 0.000 0.866 579 G HN 0.706 nan 8.290 nan 0.000 0.534 580 P HA 0.059 nan 4.420 nan 0.000 0.237 580 P C 0.630 177.664 177.300 -0.444 0.000 1.178 580 P CA 1.385 64.266 63.100 -0.365 0.000 0.766 580 P CB -0.171 31.247 31.700 -0.470 0.000 0.876 581 H N -1.676 117.351 119.070 -0.072 0.000 2.592 581 H HA 0.209 4.766 4.556 0.001 0.000 0.279 581 H C 0.764 176.057 175.328 -0.060 0.000 1.089 581 H CA -0.586 55.411 56.048 -0.086 0.000 1.150 581 H CB 0.281 29.965 29.762 -0.130 0.000 1.575 581 H HN -0.003 nan 8.280 nan 0.000 0.547 582 K N 1.123 121.536 120.400 0.022 0.000 2.530 582 K HA -0.009 4.312 4.320 0.002 0.000 0.280 582 K C 0.934 177.555 176.600 0.035 0.000 1.004 582 K CA 1.309 57.611 56.287 0.024 0.000 1.071 582 K CB 0.034 32.536 32.500 0.004 0.000 0.876 582 K HN 0.619 nan 8.250 nan 0.000 0.487 583 G N 3.282 112.114 108.800 0.053 0.000 2.213 583 G HA2 -0.296 3.665 3.960 0.002 0.000 0.236 583 G HA3 -0.296 3.665 3.960 0.002 0.000 0.236 583 G C 0.127 175.050 174.900 0.038 0.000 0.991 583 G CA 0.236 45.377 45.100 0.068 0.000 0.629 583 G HN 0.718 nan 8.290 nan 0.000 0.517 584 R N 0.872 121.391 120.500 0.032 0.000 2.489 584 R HA 0.481 4.822 4.340 0.002 0.000 0.287 584 R C 0.309 176.650 176.300 0.068 0.000 1.053 584 R CA -0.303 55.813 56.100 0.027 0.000 1.036 584 R CB 0.026 30.331 30.300 0.009 0.000 0.966 584 R HN 0.306 nan 8.270 nan 0.000 0.432 585 I N 6.291 126.901 120.570 0.066 0.000 2.395 585 I HA 0.163 4.334 4.170 0.002 0.000 0.289 585 I C -0.147 176.115 176.117 0.241 0.000 1.023 585 I CA -0.383 61.000 61.300 0.139 0.000 1.350 585 I CB 1.068 39.116 38.000 0.080 0.000 1.409 585 I HN 0.426 nan 8.210 nan 0.000 0.507 586 L N 7.111 128.481 121.223 0.244 0.000 2.333 586 L HA 0.539 4.880 4.340 0.002 0.000 0.280 586 L C -0.681 176.346 176.870 0.262 0.000 1.004 586 L CA -0.715 54.284 54.840 0.266 0.000 0.820 586 L CB 1.747 43.932 42.059 0.211 0.000 1.247 586 L HN 0.406 nan 8.230 nan 0.000 0.416 587 I N 4.198 124.922 120.570 0.257 0.000 2.410 587 I HA 0.374 4.545 4.170 0.002 0.000 0.286 587 I C -2.354 173.865 176.117 0.171 0.000 1.009 587 I CA -2.545 58.859 61.300 0.173 0.000 1.111 587 I CB 1.540 39.565 38.000 0.043 0.000 1.262 587 I HN 0.205 nan 8.210 nan 0.000 0.443 588 P HA 0.221 nan 4.420 nan 0.000 0.271 588 P C -0.371 177.031 177.300 0.170 0.000 1.216 588 P CA 0.072 63.285 63.100 0.188 0.000 0.771 588 P CB 0.944 32.755 31.700 0.184 0.000 0.864 589 V N 1.287 121.311 119.914 0.184 0.000 3.182 589 V HA 0.883 5.004 4.120 0.002 0.000 0.308 589 V C -1.602 174.669 176.094 0.296 0.000 1.240 589 V CA -1.097 61.306 62.300 0.170 0.000 1.063 589 V CB 1.994 33.828 31.823 0.017 0.000 1.076 589 V HN 0.588 nan 8.190 nan 0.000 0.446 590 Y N -1.129 119.206 120.300 0.059 0.000 2.609 590 Y HA 0.932 5.483 4.550 0.002 0.000 0.336 590 Y C -0.527 175.437 175.900 0.106 0.000 1.129 590 Y CA -0.300 57.866 58.100 0.109 0.000 1.040 590 Y CB 1.226 39.784 38.460 0.164 0.000 1.310 590 Y HN 1.154 nan 8.280 nan 0.000 0.460 591 T N -0.894 113.797 114.554 0.227 0.000 2.916 591 T HA 0.803 5.154 4.350 0.002 0.000 0.292 591 T C -0.498 174.416 174.700 0.357 0.000 1.055 591 T CA -0.305 61.891 62.100 0.159 0.000 1.009 591 T CB 1.636 70.569 68.868 0.109 0.000 1.118 591 T HN 1.245 nan 8.240 nan 0.000 0.497 592 T N -0.381 114.396 114.554 0.372 0.000 2.924 592 T HA 0.726 5.076 4.350 0.002 0.000 0.291 592 T C -0.472 174.478 174.700 0.416 0.000 1.045 592 T CA -0.939 61.388 62.100 0.378 0.000 1.015 592 T CB 1.437 70.528 68.868 0.372 0.000 1.103 592 T HN 0.940 nan 8.240 nan 0.000 0.496 593 N N 0.580 119.523 118.700 0.404 0.000 2.592 593 N HA 0.389 5.130 4.740 0.002 0.000 0.292 593 N C 0.215 175.903 175.510 0.296 0.000 1.260 593 N CA -1.150 52.154 53.050 0.424 0.000 0.910 593 N CB 0.278 38.987 38.487 0.370 0.000 1.257 593 N HN 0.496 nan 8.380 nan 0.000 0.569 594 N N -0.863 117.984 118.700 0.245 0.000 2.467 594 N HA 0.028 4.769 4.740 0.002 0.000 0.184 594 N C 0.947 176.533 175.510 0.126 0.000 1.106 594 N CA 0.234 53.378 53.050 0.157 0.000 0.892 594 N CB 0.045 38.609 38.487 0.129 0.000 0.969 594 N HN 0.337 nan 8.380 nan 0.000 0.454 595 V N 0.371 120.364 119.914 0.130 0.000 2.407 595 V HA -0.071 4.050 4.120 0.002 0.000 0.245 595 V C 1.842 177.996 176.094 0.099 0.000 1.041 595 V CA 1.942 64.298 62.300 0.093 0.000 1.040 595 V CB -0.101 31.763 31.823 0.068 0.000 0.671 595 V HN 0.393 nan 8.190 nan 0.000 0.455 596 S N -3.226 112.552 115.700 0.129 0.000 2.728 596 S HA 0.178 4.649 4.470 0.002 0.000 0.257 596 S C 0.811 175.523 174.600 0.186 0.000 1.060 596 S CA 0.508 58.784 58.200 0.127 0.000 1.126 596 S CB 0.242 63.495 63.200 0.088 0.000 1.099 596 S HN 0.631 nan 8.310 nan 0.000 0.617 597 H N 2.357 121.485 119.070 0.098 0.000 1.452 597 H HA -0.288 4.269 4.556 0.002 0.000 0.090 597 H C 0.637 176.021 175.328 0.094 0.000 0.942 597 H CA 2.291 58.398 56.048 0.099 0.000 1.901 597 H CB -1.415 28.390 29.762 0.071 0.000 2.257 597 H HN 0.328 nan 8.280 nan 0.000 0.961 598 L N 0.712 121.719 121.223 -0.359 0.000 2.567 598 L HA 0.105 4.446 4.340 0.002 0.000 0.225 598 L C 2.281 179.121 176.870 -0.050 0.000 1.119 598 L CA 0.581 55.243 54.840 -0.297 0.000 0.871 598 L CB -0.308 41.516 42.059 -0.392 0.000 1.036 598 L HN 0.428 nan 8.230 nan 0.000 0.459 599 N N 0.297 119.005 118.700 0.012 0.000 2.207 599 N HA -0.034 4.707 4.740 0.002 0.000 0.182 599 N C 1.250 176.773 175.510 0.022 0.000 1.020 599 N CA 1.488 54.556 53.050 0.030 0.000 0.858 599 N CB 0.340 38.856 38.487 0.049 0.000 0.991 599 N HN 0.326 nan 8.380 nan 0.000 0.427 600 G N -0.204 108.618 108.800 0.037 0.000 5.432 600 G HA2 0.085 4.045 3.960 0.002 0.000 0.221 600 G HA3 0.085 4.045 3.960 0.002 0.000 0.221 600 G C 0.242 175.175 174.900 0.054 0.000 0.809 600 G CA -0.019 45.101 45.100 0.034 0.000 0.700 600 G HN 0.249 nan 8.290 nan 0.000 0.367 601 S N -1.126 114.622 115.700 0.081 0.000 2.787 601 S HA 0.227 4.698 4.470 0.002 0.000 0.255 601 S C 0.414 175.107 174.600 0.156 0.000 1.051 601 S CA -0.228 58.042 58.200 0.116 0.000 1.124 601 S CB 0.090 63.384 63.200 0.156 0.000 1.104 601 S HN 0.252 nan 8.310 nan 0.000 0.623 602 Q N 1.968 121.858 119.800 0.149 0.000 2.247 602 Q HA 0.311 4.652 4.340 0.002 0.000 0.288 602 Q C -0.869 175.243 176.000 0.186 0.000 1.079 602 Q CA 0.410 56.347 55.803 0.223 0.000 0.932 602 Q CB 0.437 29.291 28.738 0.193 0.000 1.133 602 Q HN 0.325 nan 8.270 nan 0.000 0.377 603 S N 1.789 117.641 115.700 0.252 0.000 2.733 603 S HA 0.272 4.743 4.470 0.002 0.000 0.294 603 S C -0.760 173.952 174.600 0.187 0.000 1.149 603 S CA -0.731 57.566 58.200 0.163 0.000 1.034 603 S CB 1.740 65.025 63.200 0.143 0.000 1.015 603 S HN 0.470 nan 8.310 nan 0.000 0.486 604 S N 3.508 119.255 115.700 0.077 0.000 2.564 604 S HA 0.576 5.047 4.470 0.002 0.000 0.278 604 S C 0.471 175.084 174.600 0.023 0.000 1.333 604 S CA -0.622 57.609 58.200 0.052 0.000 1.048 604 S CB 0.408 63.558 63.200 -0.082 0.000 0.900 604 S HN 0.829 nan 8.310 nan 0.000 0.505 605 R N 0.089 120.658 120.500 0.116 0.000 2.829 605 R HA 0.698 5.039 4.340 0.002 0.000 0.267 605 R C -1.677 174.790 176.300 0.277 0.000 1.051 605 R CA -0.978 55.254 56.100 0.219 0.000 0.927 605 R CB 0.420 30.877 30.300 0.261 0.000 1.292 605 R HN 0.510 nan 8.270 nan 0.000 0.445 606 I N -0.752 120.045 120.570 0.379 0.000 2.693 606 I HA 0.628 4.799 4.170 0.002 0.000 0.303 606 I C -0.178 176.117 176.117 0.296 0.000 1.025 606 I CA -1.195 60.298 61.300 0.322 0.000 1.086 606 I CB 1.759 39.972 38.000 0.356 0.000 1.268 606 I HN 0.708 nan 8.210 nan 0.000 0.440 607 I N 2.301 123.020 120.570 0.249 0.000 2.607 607 I HA 0.822 4.993 4.170 0.002 0.000 0.305 607 I C -1.141 175.226 176.117 0.417 0.000 0.995 607 I CA -0.818 60.636 61.300 0.257 0.000 1.148 607 I CB 1.882 39.942 38.000 0.099 0.000 1.323 607 I HN 0.857 nan 8.210 nan 0.000 0.461 608 Y N 1.617 122.108 120.300 0.320 0.000 2.615 608 Y HA 0.794 5.345 4.550 0.002 0.000 0.341 608 Y C -1.018 174.926 175.900 0.073 0.000 1.089 608 Y CA -1.219 57.024 58.100 0.238 0.000 1.049 608 Y CB 1.405 39.917 38.460 0.087 0.000 1.296 608 Y HN 0.688 nan 8.280 nan 0.000 0.470 609 S N 0.653 116.271 115.700 -0.137 0.000 2.571 609 S HA 0.387 4.858 4.470 0.002 0.000 0.284 609 S C -1.036 173.420 174.600 -0.239 0.000 1.128 609 S CA -0.615 57.249 58.200 -0.560 0.000 0.970 609 S CB 1.028 63.327 63.200 -1.503 0.000 1.039 609 S HN 0.771 nan 8.310 nan 0.000 0.485 610 D N 2.268 122.569 120.400 -0.166 0.000 2.369 610 D HA 0.138 4.779 4.640 0.002 0.000 0.211 610 D C -0.008 176.102 176.300 -0.317 0.000 1.077 610 D CA 0.321 54.229 54.000 -0.153 0.000 0.842 610 D CB 0.469 41.248 40.800 -0.035 0.000 0.947 610 D HN 0.740 nan 8.370 nan 0.000 0.509 611 D N -1.054 119.120 120.400 -0.377 0.000 2.804 611 D HA 0.006 4.646 4.640 0.002 0.000 0.308 611 D C -0.134 175.979 176.300 -0.311 0.000 1.371 611 D CA -0.618 53.157 54.000 -0.374 0.000 0.823 611 D CB -0.542 40.136 40.800 -0.204 0.000 1.126 611 D HN -0.054 nan 8.370 nan 0.000 0.467 612 H N -0.021 118.954 119.070 -0.158 0.000 2.839 612 H HA -0.109 4.448 4.556 0.001 0.000 0.298 612 H C 1.409 176.694 175.328 -0.071 0.000 1.224 612 H CA 1.045 57.050 56.048 -0.071 0.000 1.144 612 H CB -1.686 28.083 29.762 0.012 0.000 1.372 612 H HN 0.728 nan 8.280 nan 0.000 0.408 613 G N -0.506 108.055 108.800 -0.397 0.000 2.175 613 G HA2 -0.377 3.583 3.960 0.002 0.000 0.244 613 G HA3 -0.377 3.583 3.960 0.002 0.000 0.244 613 G C 1.078 175.823 174.900 -0.259 0.000 0.982 613 G CA 0.965 45.728 45.100 -0.562 0.000 0.641 613 G HN 0.598 nan 8.290 nan 0.000 0.527 614 K N 0.581 120.830 120.400 -0.251 0.000 2.031 614 K HA 0.102 4.423 4.320 0.002 0.000 0.205 614 K C 1.395 177.870 176.600 -0.209 0.000 1.049 614 K CA 1.867 58.072 56.287 -0.136 0.000 0.939 614 K CB -0.083 32.359 32.500 -0.098 0.000 0.717 614 K HN 0.665 nan 8.250 nan 0.000 0.438 615 T N -2.467 111.833 114.554 -0.424 0.000 2.908 615 T HA 0.509 4.860 4.350 0.002 0.000 0.290 615 T C -1.190 173.022 174.700 -0.815 0.000 1.034 615 T CA -0.982 60.857 62.100 -0.435 0.000 1.010 615 T CB 1.104 69.777 68.868 -0.325 0.000 1.068 615 T HN 0.216 nan 8.240 nan 0.000 0.481 616 W N 0.209 121.201 121.300 -0.512 0.000 2.864 616 W HA 0.634 5.295 4.660 0.001 0.000 0.343 616 W C -0.023 175.979 176.519 -0.861 0.000 1.109 616 W CA -0.680 56.345 57.345 -0.535 0.000 1.192 616 W CB 1.565 30.826 29.460 -0.331 0.000 1.426 616 W HN 0.704 nan 8.180 nan 0.000 0.529 617 H N 0.722 119.592 119.070 -0.334 0.000 2.851 617 H HA 0.654 5.211 4.556 0.002 0.000 0.372 617 H C -0.781 174.362 175.328 -0.307 0.000 1.158 617 H CA -1.065 54.718 56.048 -0.442 0.000 1.159 617 H CB 1.860 31.163 29.762 -0.766 0.000 1.757 617 H HN 0.530 nan 8.280 nan 0.000 0.546 618 A N 1.680 124.515 122.820 0.024 0.000 2.328 618 A HA 0.540 4.861 4.320 0.002 0.000 0.284 618 A C 0.840 178.576 177.584 0.254 0.000 1.160 618 A CA 0.071 52.179 52.037 0.118 0.000 0.818 618 A CB 0.303 19.347 19.000 0.073 0.000 1.087 618 A HN 0.760 nan 8.150 nan 0.000 0.504 619 G N 1.120 110.125 108.800 0.341 0.000 2.621 619 G HA2 0.451 4.411 3.960 0.002 0.000 0.271 619 G HA3 0.451 4.411 3.960 0.002 0.000 0.271 619 G C -0.097 174.958 174.900 0.259 0.000 1.236 619 G CA -0.583 44.697 45.100 0.300 0.000 0.958 619 G HN 0.801 nan 8.290 nan 0.000 0.512 620 E N -0.526 119.812 120.200 0.230 0.000 2.390 620 E HA 0.390 4.741 4.350 0.002 0.000 0.261 620 E C 0.482 177.309 176.600 0.379 0.000 1.076 620 E CA -0.263 56.292 56.400 0.260 0.000 0.905 620 E CB 1.064 30.889 29.700 0.207 0.000 0.984 620 E HN 0.531 nan 8.360 nan 0.000 0.427 621 A N 1.886 124.854 122.820 0.248 0.000 2.351 621 A HA 0.104 4.425 4.320 0.002 0.000 0.257 621 A C 1.206 178.866 177.584 0.126 0.000 1.087 621 A CA -0.531 51.604 52.037 0.163 0.000 0.798 621 A CB 0.619 19.660 19.000 0.068 0.000 1.033 621 A HN 0.502 nan 8.150 nan 0.000 0.488 622 V N 1.776 121.595 119.914 -0.158 0.000 2.490 622 V HA -0.185 3.936 4.120 0.002 0.000 0.250 622 V C 1.700 177.749 176.094 -0.076 0.000 1.061 622 V CA 2.192 64.324 62.300 -0.279 0.000 1.064 622 V CB -0.851 30.646 31.823 -0.543 0.000 0.670 622 V HN 0.845 nan 8.190 nan 0.000 0.461 623 N N -0.352 118.307 118.700 -0.069 0.000 2.461 623 N HA -0.015 4.726 4.740 0.002 0.000 0.188 623 N C 0.162 175.630 175.510 -0.070 0.000 1.134 623 N CA 0.327 53.344 53.050 -0.054 0.000 0.878 623 N CB -0.199 38.259 38.487 -0.049 0.000 0.972 623 N HN 0.461 nan 8.380 nan 0.000 0.456 624 D N 1.116 121.468 120.400 -0.079 0.000 2.339 624 D HA 0.036 4.677 4.640 0.002 0.000 0.256 624 D C 0.503 176.832 176.300 0.048 0.000 1.214 624 D CA 0.115 54.047 54.000 -0.112 0.000 0.877 624 D CB 0.275 41.004 40.800 -0.119 0.000 1.111 624 D HN -0.010 nan 8.370 nan 0.000 0.478 625 N N 1.654 120.410 118.700 0.094 0.000 2.735 625 N HA -0.241 4.500 4.740 0.002 0.000 0.248 625 N C -0.617 174.928 175.510 0.057 0.000 1.083 625 N CA 0.435 53.538 53.050 0.088 0.000 0.703 625 N CB -0.562 37.982 38.487 0.095 0.000 1.005 625 N HN 0.470 nan 8.380 nan 0.000 0.550 626 R N 0.626 121.150 120.500 0.040 0.000 2.540 626 R HA 0.346 4.687 4.340 0.002 0.000 0.287 626 R C -0.446 175.865 176.300 0.019 0.000 0.980 626 R CA -0.484 55.633 56.100 0.029 0.000 0.966 626 R CB 0.767 31.076 30.300 0.015 0.000 1.106 626 R HN 0.340 nan 8.270 nan 0.000 0.480 627 Q N 2.807 122.616 119.800 0.016 0.000 2.331 627 Q HA 0.312 4.653 4.340 0.002 0.000 0.257 627 Q C -1.401 174.601 176.000 0.003 0.000 0.957 627 Q CA -0.557 55.252 55.803 0.010 0.000 0.923 627 Q CB 1.639 30.383 28.738 0.010 0.000 1.212 627 Q HN 0.370 nan 8.270 nan 0.000 0.443 628 V N 4.988 124.903 119.914 0.001 0.000 2.378 628 V HA 0.151 4.272 4.120 0.002 0.000 0.288 628 V C -0.496 175.596 176.094 -0.003 0.000 1.016 628 V CA -0.598 61.699 62.300 -0.004 0.000 0.840 628 V CB 1.632 33.452 31.823 -0.005 0.000 0.994 628 V HN 0.957 nan 8.190 nan 0.000 0.431 629 D N 4.456 124.853 120.400 -0.005 0.000 2.708 629 D HA -0.203 4.438 4.640 0.002 0.000 0.236 629 D C 1.340 177.638 176.300 -0.003 0.000 1.146 629 D CA 1.570 55.567 54.000 -0.005 0.000 0.662 629 D CB -1.031 39.766 40.800 -0.006 0.000 1.059 629 D HN 1.387 nan 8.370 nan 0.000 0.428 630 G N -0.435 108.364 108.800 -0.001 0.000 2.184 630 G HA2 -0.360 3.601 3.960 0.002 0.000 0.264 630 G HA3 -0.360 3.601 3.960 0.002 0.000 0.264 630 G C 0.176 175.077 174.900 0.002 0.000 0.975 630 G CA 0.655 45.755 45.100 0.000 0.000 0.642 630 G HN 0.504 nan 8.290 nan 0.000 0.536 631 Q N 0.206 120.007 119.800 0.002 0.000 2.333 631 Q HA 0.468 4.809 4.340 0.002 0.000 0.268 631 Q C -0.164 175.840 176.000 0.007 0.000 1.007 631 Q CA -0.676 55.129 55.803 0.003 0.000 0.810 631 Q CB 1.530 30.269 28.738 0.002 0.000 1.264 631 Q HN 0.328 nan 8.270 nan 0.000 0.452 632 K N 2.978 123.384 120.400 0.010 0.000 2.350 632 K HA 0.297 4.618 4.320 0.002 0.000 0.279 632 K C 0.134 176.747 176.600 0.021 0.000 1.027 632 K CA 0.051 56.348 56.287 0.017 0.000 0.969 632 K CB 0.468 32.981 32.500 0.022 0.000 0.954 632 K HN 0.525 nan 8.250 nan 0.000 0.474 633 I N -1.785 118.801 120.570 0.027 0.000 3.100 633 I HA 0.507 4.678 4.170 0.002 0.000 0.312 633 I C -0.302 175.858 176.117 0.072 0.000 1.063 633 I CA -0.900 60.420 61.300 0.033 0.000 1.031 633 I CB 1.922 39.929 38.000 0.013 0.000 1.243 633 I HN 0.529 nan 8.210 nan 0.000 0.483 634 H N 0.888 119.921 119.070 -0.063 0.000 2.996 634 H HA 0.239 4.796 4.556 0.002 0.000 0.368 634 H C 0.064 175.312 175.328 -0.134 0.000 1.185 634 H CA 0.048 56.037 56.048 -0.099 0.000 1.160 634 H CB 2.576 32.247 29.762 -0.152 0.000 1.820 634 H HN 0.847 nan 8.280 nan 0.000 0.547 635 S N 1.679 117.100 115.700 -0.467 0.000 2.447 635 S HA -0.173 4.298 4.470 0.002 0.000 0.233 635 S C 1.713 176.146 174.600 -0.278 0.000 1.006 635 S CA 1.274 59.345 58.200 -0.215 0.000 0.957 635 S CB -0.264 62.900 63.200 -0.060 0.000 0.773 635 S HN 0.549 nan 8.310 nan 0.000 0.507 636 S N 1.314 116.667 115.700 -0.577 0.000 2.496 636 S HA 0.013 4.484 4.470 0.002 0.000 0.224 636 S C 1.565 175.998 174.600 -0.279 0.000 0.996 636 S CA 0.737 58.359 58.200 -0.963 0.000 0.927 636 S CB -0.599 61.567 63.200 -1.722 0.000 0.774 636 S HN 0.763 nan 8.310 nan 0.000 0.524 637 T N -0.516 113.965 114.554 -0.122 0.000 3.058 637 T HA 0.407 4.758 4.350 0.002 0.000 0.278 637 T C 0.486 175.182 174.700 -0.006 0.000 0.974 637 T CA -0.505 61.562 62.100 -0.054 0.000 0.893 637 T CB -0.394 68.430 68.868 -0.073 0.000 1.138 637 T HN 0.552 nan 8.240 nan 0.000 0.529 638 M N 1.360 120.963 119.600 0.005 0.000 2.243 638 M HA 0.579 5.060 4.480 0.002 0.000 0.341 638 M C -0.451 175.869 176.300 0.033 0.000 1.130 638 M CA -0.076 55.235 55.300 0.018 0.000 1.162 638 M CB 0.390 32.999 32.600 0.015 0.000 1.497 638 M HN -0.008 nan 8.290 nan 0.000 0.456 639 N N 2.580 121.296 118.700 0.026 0.000 2.722 639 N HA 0.305 5.046 4.740 0.002 0.000 0.242 639 N C -2.240 173.281 175.510 0.018 0.000 1.398 639 N CA -0.309 52.759 53.050 0.030 0.000 0.755 639 N CB 0.674 39.180 38.487 0.031 0.000 1.268 639 N HN 0.852 nan 8.380 nan 0.000 0.522 640 N N 1.667 120.376 118.700 0.015 0.000 2.599 640 N HA 0.201 4.942 4.740 0.002 0.000 0.283 640 N C 0.414 175.921 175.510 -0.004 0.000 1.160 640 N CA -0.223 52.829 53.050 0.003 0.000 0.869 640 N CB 1.492 39.979 38.487 0.000 0.000 1.448 640 N HN 0.419 nan 8.380 nan 0.000 0.535 641 R N 2.343 122.834 120.500 -0.014 0.000 2.083 641 R HA -0.053 4.287 4.340 0.002 0.000 0.237 641 R C 1.815 178.086 176.300 -0.049 0.000 1.137 641 R CA 1.534 57.614 56.100 -0.033 0.000 0.951 641 R CB 0.116 30.390 30.300 -0.044 0.000 0.851 641 R HN 0.530 nan 8.270 nan 0.000 0.434 642 R N -0.401 120.073 120.500 -0.043 0.000 2.148 642 R HA -0.033 4.308 4.340 0.002 0.000 0.227 642 R C 1.513 177.792 176.300 -0.036 0.000 1.103 642 R CA 1.287 57.359 56.100 -0.048 0.000 0.983 642 R CB -0.029 30.248 30.300 -0.039 0.000 0.874 642 R HN 0.271 nan 8.270 nan 0.000 0.451 643 A N 0.201 123.006 122.820 -0.024 0.000 2.275 643 A HA 0.093 4.414 4.320 0.002 0.000 0.212 643 A C 0.259 177.834 177.584 -0.014 0.000 1.201 643 A CA -0.179 51.847 52.037 -0.019 0.000 0.843 643 A CB 0.051 19.043 19.000 -0.013 0.000 0.873 643 A HN 0.364 nan 8.150 nan 0.000 0.492 644 Q N 0.642 120.438 119.800 -0.008 0.000 2.421 644 Q HA 0.317 4.658 4.340 0.002 0.000 0.255 644 Q C -0.919 175.084 176.000 0.006 0.000 1.013 644 Q CA 0.206 56.017 55.803 0.012 0.000 0.895 644 Q CB 0.387 29.139 28.738 0.025 0.000 1.271 644 Q HN 0.744 nan 8.270 nan 0.000 0.460 645 N N -0.992 117.713 118.700 0.008 0.000 2.324 645 N HA 0.351 5.092 4.740 0.002 0.000 0.285 645 N C -0.759 174.726 175.510 -0.041 0.000 1.076 645 N CA -0.689 52.350 53.050 -0.019 0.000 0.864 645 N CB 1.771 40.221 38.487 -0.061 0.000 1.632 645 N HN 0.589 nan 8.380 nan 0.000 0.478 646 T N -1.322 113.149 114.554 -0.139 0.000 1.701 646 T HA 0.371 4.722 4.350 0.002 0.000 0.180 646 T C -0.094 174.248 174.700 -0.597 0.000 0.686 646 T CA -0.396 61.424 62.100 -0.467 0.000 1.314 646 T CB -0.636 67.919 68.868 -0.521 0.000 3.356 646 T HN 0.448 nan 8.240 nan 0.000 0.410 647 E N 1.824 121.578 120.200 -0.743 0.000 2.481 647 E HA 0.402 4.753 4.350 0.002 0.000 0.263 647 E C -0.188 176.333 176.600 -0.131 0.000 0.992 647 E CA -0.012 56.202 56.400 -0.310 0.000 0.938 647 E CB 0.371 29.920 29.700 -0.251 0.000 0.933 647 E HN 0.719 nan 8.360 nan 0.000 0.453 648 S N 1.158 116.855 115.700 -0.004 0.000 2.638 648 S HA 0.581 5.052 4.470 0.002 0.000 0.274 648 S C -0.731 173.938 174.600 0.115 0.000 1.157 648 S CA -0.988 57.241 58.200 0.049 0.000 0.826 648 S CB 2.234 65.459 63.200 0.041 0.000 1.139 648 S HN 0.389 nan 8.310 nan 0.000 0.474 649 T N 0.376 115.046 114.554 0.192 0.000 2.861 649 T HA 0.639 4.989 4.350 0.002 0.000 0.287 649 T C -1.484 173.429 174.700 0.355 0.000 1.003 649 T CA -0.508 61.737 62.100 0.241 0.000 0.977 649 T CB 1.400 70.383 68.868 0.193 0.000 0.996 649 T HN 0.932 nan 8.240 nan 0.000 0.448 650 V N 6.443 126.542 119.914 0.310 0.000 2.513 650 V HA 0.886 5.007 4.120 0.002 0.000 0.299 650 V C -0.609 175.682 176.094 0.329 0.000 1.035 650 V CA -0.288 62.205 62.300 0.321 0.000 0.889 650 V CB 1.373 33.361 31.823 0.276 0.000 0.988 650 V HN 0.876 nan 8.190 nan 0.000 0.440 651 V N 3.935 124.059 119.914 0.351 0.000 2.808 651 V HA 0.635 4.756 4.120 0.002 0.000 0.308 651 V C -0.881 175.349 176.094 0.227 0.000 1.099 651 V CA -0.693 61.798 62.300 0.319 0.000 0.920 651 V CB 1.677 33.758 31.823 0.430 0.000 1.014 651 V HN 0.971 nan 8.190 nan 0.000 0.425 652 Q N 3.155 123.041 119.800 0.142 0.000 2.241 652 Q HA 0.652 4.993 4.340 0.002 0.000 0.254 652 Q C -0.981 175.010 176.000 -0.016 0.000 0.917 652 Q CA -0.738 55.098 55.803 0.056 0.000 0.919 652 Q CB 1.799 30.544 28.738 0.011 0.000 1.237 652 Q HN 0.894 nan 8.270 nan 0.000 0.434 653 L N 2.693 123.929 121.223 0.022 0.000 2.456 653 L HA 0.178 4.519 4.340 0.002 0.000 0.257 653 L C 1.163 178.002 176.870 -0.051 0.000 1.162 653 L CA -0.704 54.154 54.840 0.029 0.000 0.808 653 L CB 0.379 42.483 42.059 0.075 0.000 1.136 653 L HN 0.747 nan 8.230 nan 0.000 0.466 654 N N 1.225 119.928 118.700 0.005 0.000 2.453 654 N HA -0.137 4.604 4.740 0.002 0.000 0.183 654 N C 1.032 176.545 175.510 0.005 0.000 1.041 654 N CA 0.782 53.835 53.050 0.005 0.000 0.900 654 N CB -0.353 38.180 38.487 0.076 0.000 0.961 654 N HN 0.586 nan 8.380 nan 0.000 0.443 655 N N -0.525 118.183 118.700 0.012 0.000 2.322 655 N HA 0.085 4.826 4.740 0.002 0.000 0.194 655 N C 1.067 176.576 175.510 -0.002 0.000 1.126 655 N CA 0.700 53.754 53.050 0.006 0.000 0.845 655 N CB 0.090 38.584 38.487 0.012 0.000 0.976 655 N HN 0.143 nan 8.380 nan 0.000 0.475 656 G N -0.573 108.223 108.800 -0.006 0.000 2.217 656 G HA2 -0.256 3.705 3.960 0.002 0.000 0.246 656 G HA3 -0.256 3.705 3.960 0.002 0.000 0.246 656 G C -0.533 174.368 174.900 0.001 0.000 0.990 656 G CA 0.126 45.222 45.100 -0.008 0.000 0.627 656 G HN 0.465 nan 8.290 nan 0.000 0.522 657 D N 0.252 120.658 120.400 0.009 0.000 2.372 657 D HA 0.488 5.129 4.640 0.002 0.000 0.243 657 D C 0.501 176.820 176.300 0.033 0.000 1.121 657 D CA 0.121 54.130 54.000 0.016 0.000 0.898 657 D CB 1.698 42.516 40.800 0.030 0.000 1.202 657 D HN 0.210 nan 8.370 nan 0.000 0.428 658 V N 3.213 123.145 119.914 0.030 0.000 2.459 658 V HA 0.294 4.415 4.120 0.002 0.000 0.295 658 V C 0.213 176.400 176.094 0.156 0.000 1.029 658 V CA -0.725 61.623 62.300 0.081 0.000 0.874 658 V CB 1.550 33.388 31.823 0.024 0.000 0.985 658 V HN 0.289 nan 8.190 nan 0.000 0.438 659 K N 4.181 124.674 120.400 0.155 0.000 2.244 659 K HA 0.603 4.924 4.320 0.002 0.000 0.260 659 K C -1.244 175.358 176.600 0.003 0.000 0.951 659 K CA -0.784 55.520 56.287 0.027 0.000 0.826 659 K CB 2.645 35.070 32.500 -0.125 0.000 1.108 659 K HN 0.452 nan 8.250 nan 0.000 0.433 660 L N 4.052 125.211 121.223 -0.107 0.000 2.318 660 L HA 0.412 4.753 4.340 0.002 0.000 0.277 660 L C -1.332 175.391 176.870 -0.245 0.000 1.008 660 L CA -0.387 54.394 54.840 -0.098 0.000 0.846 660 L CB 0.255 42.182 42.059 -0.219 0.000 1.220 660 L HN 0.384 nan 8.230 nan 0.000 0.423 661 F N 5.702 125.699 119.950 0.078 0.000 2.421 661 F HA 0.479 5.007 4.527 0.001 0.000 0.358 661 F C 0.327 176.136 175.800 0.015 0.000 1.115 661 F CA -0.205 57.838 58.000 0.072 0.000 1.160 661 F CB 0.657 39.724 39.000 0.112 0.000 1.123 661 F HN 0.278 nan 8.300 nan 0.000 0.508 662 M N 3.969 123.635 119.600 0.110 0.000 2.243 662 M HA 0.370 4.851 4.480 0.002 0.000 0.324 662 M C -0.012 176.302 176.300 0.023 0.000 1.031 662 M CA -0.712 54.599 55.300 0.018 0.000 0.949 662 M CB 2.115 34.679 32.600 -0.061 0.000 1.615 662 M HN 0.506 nan 8.290 nan 0.000 0.430 663 R N 1.874 122.363 120.500 -0.018 0.000 2.522 663 R HA 0.456 4.797 4.340 0.002 0.000 0.284 663 R C -0.251 176.086 176.300 0.063 0.000 1.032 663 R CA 0.530 56.623 56.100 -0.012 0.000 1.049 663 R CB 0.301 30.521 30.300 -0.133 0.000 0.956 663 R HN 0.943 nan 8.270 nan 0.000 0.422 664 G N 2.475 111.364 108.800 0.147 0.000 2.731 664 G HA2 0.384 4.345 3.960 0.002 0.000 0.309 664 G HA3 0.384 4.345 3.960 0.002 0.000 0.309 664 G C -0.976 173.993 174.900 0.115 0.000 1.273 664 G CA -0.794 44.390 45.100 0.140 0.000 0.798 664 G HN 0.509 nan 8.290 nan 0.000 0.509 665 L N 1.314 122.523 121.223 -0.023 0.000 3.186 665 L HA 0.269 4.610 4.340 0.002 0.000 0.292 665 L C 1.517 178.349 176.870 -0.062 0.000 1.303 665 L CA 0.211 54.987 54.840 -0.106 0.000 0.940 665 L CB 1.076 42.988 42.059 -0.245 0.000 1.358 665 L HN 0.706 nan 8.230 nan 0.000 0.581 666 T N -5.180 109.359 114.554 -0.026 0.000 3.054 666 T HA 0.211 4.562 4.350 0.002 0.000 0.255 666 T C 1.538 176.226 174.700 -0.020 0.000 1.035 666 T CA 0.486 62.571 62.100 -0.025 0.000 0.941 666 T CB 0.791 69.648 68.868 -0.019 0.000 1.026 666 T HN 0.378 nan 8.240 nan 0.000 0.533 667 G N 1.053 109.846 108.800 -0.011 0.000 2.189 667 G HA2 -0.214 3.746 3.960 0.002 0.000 0.267 667 G HA3 -0.214 3.746 3.960 0.002 0.000 0.267 667 G C -0.274 174.612 174.900 -0.023 0.000 0.975 667 G CA 0.440 45.533 45.100 -0.012 0.000 0.644 667 G HN 0.609 nan 8.290 nan 0.000 0.537 668 D N -0.829 119.562 120.400 -0.016 0.000 2.419 668 D HA 0.515 5.156 4.640 0.002 0.000 0.234 668 D C -0.036 176.267 176.300 0.005 0.000 1.014 668 D CA -0.750 53.238 54.000 -0.019 0.000 0.919 668 D CB 1.758 42.553 40.800 -0.009 0.000 1.366 668 D HN 0.106 nan 8.370 nan 0.000 0.490 669 L N 1.710 122.943 121.223 0.018 0.000 2.418 669 L HA 0.105 4.446 4.340 0.002 0.000 0.274 669 L C -0.261 176.714 176.870 0.175 0.000 1.135 669 L CA 0.563 55.463 54.840 0.100 0.000 0.870 669 L CB 0.126 42.247 42.059 0.105 0.000 1.154 669 L HN 0.165 nan 8.230 nan 0.000 0.462 670 Q N 4.405 124.289 119.800 0.139 0.000 2.307 670 Q HA 0.622 4.963 4.340 0.002 0.000 0.262 670 Q C -1.349 174.700 176.000 0.081 0.000 0.961 670 Q CA -0.777 55.077 55.803 0.085 0.000 0.882 670 Q CB 2.494 31.246 28.738 0.024 0.000 1.264 670 Q HN 0.493 nan 8.270 nan 0.000 0.446 671 V N 1.199 121.136 119.914 0.038 0.000 2.577 671 V HA 0.706 4.827 4.120 0.002 0.000 0.303 671 V C -0.579 175.454 176.094 -0.102 0.000 1.042 671 V CA -0.845 61.404 62.300 -0.086 0.000 0.872 671 V CB 1.604 33.410 31.823 -0.028 0.000 0.998 671 V HN 0.855 nan 8.190 nan 0.000 0.423 672 A N 3.083 125.798 122.820 -0.175 0.000 2.306 672 A HA 0.908 5.229 4.320 0.002 0.000 0.330 672 A C -0.004 177.656 177.584 0.127 0.000 1.146 672 A CA -0.494 51.485 52.037 -0.097 0.000 0.827 672 A CB 1.267 20.024 19.000 -0.405 0.000 1.178 672 A HN 0.738 nan 8.150 nan 0.000 0.490 673 T N 1.230 115.965 114.554 0.301 0.000 2.824 673 T HA 0.561 4.912 4.350 0.002 0.000 0.282 673 T C -0.331 174.566 174.700 0.328 0.000 0.993 673 T CA -0.308 61.970 62.100 0.297 0.000 0.967 673 T CB 1.330 70.279 68.868 0.136 0.000 0.960 673 T HN 0.735 nan 8.240 nan 0.000 0.441 674 S N 1.595 117.343 115.700 0.081 0.000 2.482 674 S HA 0.457 4.928 4.470 0.002 0.000 0.303 674 S C 0.563 175.060 174.600 -0.172 0.000 1.091 674 S CA -0.803 57.219 58.200 -0.297 0.000 1.057 674 S CB 0.788 63.443 63.200 -0.908 0.000 1.031 674 S HN 0.536 nan 8.310 nan 0.000 0.485 675 K N 2.051 122.355 120.400 -0.161 0.000 2.348 675 K HA 0.118 4.439 4.320 0.002 0.000 0.194 675 K C 0.116 176.669 176.600 -0.080 0.000 1.052 675 K CA 0.512 56.747 56.287 -0.086 0.000 1.004 675 K CB 0.046 32.515 32.500 -0.052 0.000 0.873 675 K HN 0.793 nan 8.250 nan 0.000 0.523 676 D N -0.142 120.165 120.400 -0.156 0.000 2.427 676 D HA 0.145 4.785 4.640 0.002 0.000 0.224 676 D C 0.697 176.779 176.300 -0.363 0.000 1.157 676 D CA -0.156 53.765 54.000 -0.131 0.000 0.828 676 D CB 0.019 40.717 40.800 -0.170 0.000 0.974 676 D HN 0.145 nan 8.370 nan 0.000 0.498 677 G N -0.419 108.215 108.800 -0.278 0.000 2.248 677 G HA2 0.055 4.016 3.960 0.002 0.000 0.263 677 G HA3 0.055 4.016 3.960 0.002 0.000 0.263 677 G C 1.047 175.679 174.900 -0.447 0.000 1.082 677 G CA 0.213 45.127 45.100 -0.309 0.000 0.863 677 G HN 1.339 nan 8.290 nan 0.000 0.495 678 G N -3.115 105.368 108.800 -0.529 0.000 2.232 678 G HA2 -0.182 3.779 3.960 0.002 0.000 0.226 678 G HA3 -0.182 3.779 3.960 0.002 0.000 0.226 678 G C 1.365 175.908 174.900 -0.595 0.000 0.996 678 G CA 1.017 45.790 45.100 -0.544 0.000 0.626 678 G HN 1.462 nan 8.290 nan 0.000 0.509 679 V N 0.717 120.283 119.914 -0.580 0.000 2.323 679 V HA 0.143 4.263 4.120 0.002 0.000 0.244 679 V C 1.640 177.502 176.094 -0.387 0.000 1.041 679 V CA 2.373 64.440 62.300 -0.388 0.000 1.025 679 V CB -0.357 31.248 31.823 -0.363 0.000 0.656 679 V HN 0.452 nan 8.190 nan 0.000 0.451 680 T N -1.285 112.953 114.554 -0.527 0.000 2.912 680 T HA 0.525 4.876 4.350 0.002 0.000 0.288 680 T C -1.386 172.927 174.700 -0.646 0.000 1.030 680 T CA -0.321 61.543 62.100 -0.393 0.000 1.020 680 T CB 1.656 70.416 68.868 -0.180 0.000 1.056 680 T HN 0.333 nan 8.240 nan 0.000 0.480 681 W N 1.188 122.487 121.300 -0.002 0.000 2.736 681 W HA 0.500 5.161 4.660 0.001 0.000 0.335 681 W C 0.234 176.751 176.519 -0.003 0.000 1.059 681 W CA -0.968 56.375 57.345 -0.004 0.000 1.226 681 W CB 0.841 30.301 29.460 0.001 0.000 1.416 681 W HN 0.403 nan 8.180 nan 0.000 0.505 682 E N 1.455 121.796 120.200 0.236 0.000 2.408 682 E HA 0.017 4.368 4.350 0.002 0.000 0.259 682 E C 1.057 177.729 176.600 0.119 0.000 1.110 682 E CA 0.083 56.562 56.400 0.131 0.000 0.929 682 E CB 0.707 30.466 29.700 0.098 0.000 0.971 682 E HN 0.455 nan 8.360 nan 0.000 0.438 683 K N 0.401 120.845 120.400 0.073 0.000 2.034 683 K HA -0.142 4.178 4.320 0.002 0.000 0.214 683 K C 0.159 176.784 176.600 0.041 0.000 1.051 683 K CA 1.507 57.826 56.287 0.053 0.000 0.931 683 K CB 0.118 32.639 32.500 0.034 0.000 0.715 683 K HN 0.422 nan 8.250 nan 0.000 0.446 684 D N -0.389 120.032 120.400 0.034 0.000 2.248 684 D HA 0.252 4.893 4.640 0.002 0.000 0.246 684 D C -0.417 175.884 176.300 0.003 0.000 1.027 684 D CA -0.368 53.638 54.000 0.011 0.000 0.853 684 D CB 1.563 42.363 40.800 0.000 0.000 1.243 684 D HN -0.017 nan 8.370 nan 0.000 0.462 685 I N 1.857 122.415 120.570 -0.020 0.000 2.312 685 I HA 0.072 4.243 4.170 0.002 0.000 0.291 685 I C 0.575 176.661 176.117 -0.052 0.000 1.031 685 I CA -0.646 60.632 61.300 -0.037 0.000 1.293 685 I CB 0.762 38.733 38.000 -0.050 0.000 1.403 685 I HN -0.021 nan 8.210 nan 0.000 0.484 686 K N 7.022 127.386 120.400 -0.061 0.000 2.350 686 K HA 0.292 4.613 4.320 0.002 0.000 0.279 686 K C -0.565 175.930 176.600 -0.175 0.000 1.027 686 K CA 0.126 56.326 56.287 -0.144 0.000 0.969 686 K CB 0.635 33.045 32.500 -0.149 0.000 0.954 686 K HN 0.464 nan 8.250 nan 0.000 0.474 687 R N 3.353 123.692 120.500 -0.268 0.000 2.534 687 R HA 0.312 4.653 4.340 0.002 0.000 0.301 687 R C -1.222 174.900 176.300 -0.297 0.000 0.961 687 R CA -0.741 55.253 56.100 -0.177 0.000 0.871 687 R CB 1.214 31.462 30.300 -0.087 0.000 1.170 687 R HN 0.550 nan 8.270 nan 0.000 0.446 688 Y N 3.401 123.745 120.300 0.074 0.000 2.464 688 Y HA 0.251 4.802 4.550 0.001 0.000 0.326 688 Y C -1.473 174.403 175.900 -0.040 0.000 0.969 688 Y CA -2.293 55.856 58.100 0.081 0.000 1.270 688 Y CB 1.441 40.028 38.460 0.212 0.000 1.103 688 Y HN 0.492 nan 8.280 nan 0.000 0.491 689 P HA -0.159 nan 4.420 nan 0.000 0.228 689 P C 0.514 177.775 177.300 -0.065 0.000 1.151 689 P CA 1.147 64.244 63.100 -0.005 0.000 0.770 689 P CB 0.490 32.191 31.700 0.001 0.000 0.786 690 Q N -0.551 119.223 119.800 -0.043 0.000 2.364 690 Q HA 0.020 4.361 4.340 0.002 0.000 0.207 690 Q C 0.498 176.209 176.000 -0.482 0.000 0.970 690 Q CA 0.736 56.432 55.803 -0.177 0.000 0.888 690 Q CB -0.195 28.563 28.738 0.033 0.000 0.951 690 Q HN 0.152 nan 8.270 nan 0.000 0.469 691 V N 1.298 120.909 119.914 -0.504 0.000 2.443 691 V HA 0.279 4.400 4.120 0.002 0.000 0.293 691 V C -0.294 175.567 176.094 -0.389 0.000 1.021 691 V CA -1.192 60.691 62.300 -0.695 0.000 0.848 691 V CB 1.674 32.829 31.823 -1.112 0.000 0.998 691 V HN -0.036 nan 8.190 nan 0.000 0.424 692 K N 2.712 122.926 120.400 -0.310 0.000 2.202 692 K HA 0.429 4.750 4.320 0.002 0.000 0.264 692 K C -0.544 175.987 176.600 -0.116 0.000 1.010 692 K CA -0.245 55.946 56.287 -0.160 0.000 0.940 692 K CB 1.412 33.846 32.500 -0.111 0.000 0.983 692 K HN 0.871 nan 8.250 nan 0.000 0.475 693 D N 0.607 120.977 120.400 -0.049 0.000 2.575 693 D HA 0.105 4.746 4.640 0.002 0.000 0.250 693 D C -0.054 176.272 176.300 0.044 0.000 1.279 693 D CA -0.712 53.288 54.000 0.000 0.000 0.925 693 D CB 1.074 41.882 40.800 0.013 0.000 1.261 693 D HN 0.155 nan 8.370 nan 0.000 0.567 694 V N 2.986 122.940 119.914 0.067 0.000 3.252 694 V HA 0.352 4.473 4.120 0.002 0.000 0.350 694 V C 0.170 176.380 176.094 0.192 0.000 1.329 694 V CA -0.403 61.957 62.300 0.101 0.000 1.258 694 V CB -1.711 30.163 31.823 0.084 0.000 1.208 694 V HN 0.677 nan 8.190 nan 0.000 0.462 695 Y N -1.417 118.890 120.300 0.012 0.000 3.059 695 Y HA -0.128 4.423 4.550 0.001 0.000 0.171 695 Y C -0.531 175.391 175.900 0.035 0.000 1.717 695 Y CA 0.636 58.743 58.100 0.012 0.000 1.069 695 Y CB -1.422 37.049 38.460 0.018 0.000 1.470 695 Y HN 0.500 nan 8.280 nan 0.000 0.414 696 V N 3.215 123.072 119.914 -0.094 0.000 3.147 696 V HA 0.437 4.558 4.120 0.002 0.000 0.306 696 V C -0.348 175.605 176.094 -0.235 0.000 1.209 696 V CA -0.611 61.616 62.300 -0.122 0.000 1.023 696 V CB 1.914 33.758 31.823 0.035 0.000 1.059 696 V HN 0.431 nan 8.190 nan 0.000 0.435 697 Q N 4.620 124.109 119.800 -0.518 0.000 2.432 697 Q HA 0.347 4.688 4.340 0.002 0.000 0.264 697 Q C -0.728 175.080 176.000 -0.319 0.000 1.035 697 Q CA 0.115 55.530 55.803 -0.646 0.000 0.908 697 Q CB 1.042 28.880 28.738 -1.501 0.000 1.280 697 Q HN 0.835 nan 8.270 nan 0.000 0.455 698 M N 0.207 119.698 119.600 -0.181 0.000 2.631 698 M HA 0.613 5.094 4.480 0.002 0.000 0.288 698 M C -1.197 175.100 176.300 -0.005 0.000 1.260 698 M CA -0.936 54.337 55.300 -0.045 0.000 0.842 698 M CB 2.367 34.962 32.600 -0.008 0.000 1.743 698 M HN 0.511 nan 8.290 nan 0.000 0.461 699 S N 0.720 116.446 115.700 0.044 0.000 2.536 699 S HA 0.984 5.455 4.470 0.002 0.000 0.287 699 S C -1.003 173.621 174.600 0.040 0.000 1.101 699 S CA -0.508 57.735 58.200 0.072 0.000 0.950 699 S CB 1.994 65.266 63.200 0.120 0.000 1.056 699 S HN 1.245 nan 8.310 nan 0.000 0.481 700 A N 2.284 125.121 122.820 0.029 0.000 2.449 700 A HA 0.884 5.205 4.320 0.002 0.000 0.302 700 A C -0.632 177.005 177.584 0.088 0.000 1.048 700 A CA -1.043 50.966 52.037 -0.047 0.000 0.708 700 A CB 0.954 19.708 19.000 -0.411 0.000 1.274 700 A HN 1.517 nan 8.150 nan 0.000 0.410 701 I N -0.936 119.701 120.570 0.112 0.000 2.686 701 I HA 0.473 4.644 4.170 0.002 0.000 0.295 701 I C -0.168 176.085 176.117 0.227 0.000 1.114 701 I CA -0.721 60.699 61.300 0.201 0.000 1.038 701 I CB 1.920 40.054 38.000 0.224 0.000 1.238 701 I HN 0.809 nan 8.210 nan 0.000 0.420 702 H N 3.048 122.231 119.070 0.189 0.000 2.732 702 H HA 0.369 4.926 4.556 0.002 0.000 0.351 702 H C -1.111 174.358 175.328 0.235 0.000 1.090 702 H CA 0.781 56.947 56.048 0.197 0.000 1.431 702 H CB 1.304 31.174 29.762 0.180 0.000 1.447 702 H HN 0.855 nan 8.280 nan 0.000 0.582 703 T N 5.365 119.803 114.554 -0.194 0.000 2.932 703 T HA 0.319 4.670 4.350 0.002 0.000 0.318 703 T C -1.024 173.667 174.700 -0.014 0.000 1.265 703 T CA -0.916 61.228 62.100 0.074 0.000 1.036 703 T CB 0.832 69.920 68.868 0.367 0.000 1.209 703 T HN 0.461 nan 8.240 nan 0.000 0.484 704 M N 4.364 124.030 119.600 0.109 0.000 2.149 704 M HA 0.358 4.838 4.480 0.002 0.000 0.342 704 M C -0.658 175.710 176.300 0.112 0.000 1.068 704 M CA -0.528 54.840 55.300 0.114 0.000 0.991 704 M CB 0.877 33.542 32.600 0.108 0.000 1.596 704 M HN 0.659 nan 8.290 nan 0.000 0.439 705 H N 3.857 122.915 119.070 -0.019 0.000 2.860 705 H HA 0.206 4.763 4.556 0.001 0.000 0.312 705 H C -0.472 174.752 175.328 -0.174 0.000 0.995 705 H CA 0.194 56.052 56.048 -0.317 0.000 1.311 705 H CB 0.824 29.903 29.762 -1.138 0.000 1.478 705 H HN 0.814 nan 8.280 nan 0.000 0.508 706 E N 3.203 123.117 120.200 -0.477 0.000 2.328 706 E HA -0.293 4.058 4.350 0.002 0.000 0.233 706 E C 0.782 177.308 176.600 -0.123 0.000 1.219 706 E CA 0.719 56.918 56.400 -0.336 0.000 0.717 706 E CB -1.089 28.339 29.700 -0.453 0.000 1.210 706 E HN 1.141 nan 8.360 nan 0.000 0.381 707 G N -0.870 107.892 108.800 -0.062 0.000 3.145 707 G HA2 -0.140 3.821 3.960 0.002 0.000 0.195 707 G HA3 -0.140 3.821 3.960 0.002 0.000 0.195 707 G C -0.566 174.332 174.900 -0.003 0.000 2.278 707 G CA -0.047 45.040 45.100 -0.022 0.000 1.441 707 G HN 0.043 nan 8.290 nan 0.000 0.452 708 K N -0.093 120.303 120.400 -0.006 0.000 2.598 708 K HA 0.540 4.861 4.320 0.002 0.000 0.271 708 K C -0.168 176.260 176.600 -0.288 0.000 0.947 708 K CA 0.064 56.309 56.287 -0.070 0.000 0.854 708 K CB 2.321 34.775 32.500 -0.075 0.000 1.401 708 K HN 0.527 nan 8.250 nan 0.000 0.415 709 E N 0.408 120.283 120.200 -0.543 0.000 3.590 709 E HA 0.107 4.458 4.350 0.002 0.000 0.223 709 E C -1.070 175.456 176.600 -0.122 0.000 1.195 709 E CA 0.042 56.326 56.400 -0.193 0.000 1.670 709 E CB 0.618 30.264 29.700 -0.089 0.000 1.578 709 E HN 0.490 nan 8.360 nan 0.000 0.763 710 Y N 0.137 120.422 120.300 -0.024 0.000 2.526 710 Y HA -0.168 4.383 4.550 0.001 0.000 0.022 710 Y C -0.556 175.295 175.900 -0.082 0.000 1.721 710 Y CA 0.572 58.658 58.100 -0.023 0.000 1.405 710 Y CB -0.699 37.846 38.460 0.143 0.000 2.052 710 Y HN 0.145 nan 8.280 nan 0.000 0.257 711 I N 3.909 124.530 120.570 0.085 0.000 2.545 711 I HA 0.552 4.723 4.170 0.002 0.000 0.292 711 I C -0.486 175.645 176.117 0.024 0.000 1.040 711 I CA -0.863 60.466 61.300 0.048 0.000 1.068 711 I CB 1.794 39.815 38.000 0.035 0.000 1.251 711 I HN 0.374 nan 8.210 nan 0.000 0.424 712 I N 6.388 126.975 120.570 0.027 0.000 2.362 712 I HA 0.378 4.549 4.170 0.002 0.000 0.289 712 I C -0.996 175.141 176.117 0.033 0.000 0.994 712 I CA -0.658 60.648 61.300 0.011 0.000 1.158 712 I CB 1.746 39.703 38.000 -0.072 0.000 1.315 712 I HN 0.237 nan 8.210 nan 0.000 0.451 713 L N 5.926 127.200 121.223 0.085 0.000 2.365 713 L HA 0.591 4.932 4.340 0.002 0.000 0.273 713 L C -0.839 176.093 176.870 0.103 0.000 1.000 713 L CA -0.044 54.823 54.840 0.045 0.000 0.819 713 L CB 1.868 43.935 42.059 0.014 0.000 1.284 713 L HN 0.582 nan 8.230 nan 0.000 0.418 714 S N 5.301 121.054 115.700 0.088 0.000 2.561 714 S HA 0.860 5.331 4.470 0.002 0.000 0.303 714 S C -0.814 173.875 174.600 0.148 0.000 1.110 714 S CA -0.570 57.685 58.200 0.092 0.000 1.034 714 S CB 0.817 64.094 63.200 0.127 0.000 1.010 714 S HN 0.905 nan 8.310 nan 0.000 0.482 715 N N 2.048 120.836 118.700 0.145 0.000 3.020 715 N HA 0.473 5.214 4.740 0.002 0.000 0.248 715 N C -1.031 174.563 175.510 0.140 0.000 1.480 715 N CA -0.714 52.466 53.050 0.216 0.000 0.874 715 N CB 0.771 39.329 38.487 0.119 0.000 1.433 715 N HN 0.587 nan 8.380 nan 0.000 0.530 716 A N -0.643 122.323 122.820 0.245 0.000 2.511 716 A HA 0.496 4.817 4.320 0.002 0.000 0.242 716 A C 1.393 178.991 177.584 0.023 0.000 1.069 716 A CA 0.418 52.546 52.037 0.152 0.000 0.763 716 A CB -0.704 18.445 19.000 0.248 0.000 1.001 716 A HN 0.868 nan 8.150 nan 0.000 0.498 717 G N 1.475 110.234 108.800 -0.068 0.000 2.430 717 G HA2 0.445 4.406 3.960 0.002 0.000 0.216 717 G HA3 0.445 4.406 3.960 0.002 0.000 0.216 717 G C 1.125 176.007 174.900 -0.030 0.000 1.146 717 G CA 0.864 45.928 45.100 -0.060 0.000 0.793 717 G HN 2.293 nan 8.290 nan 0.000 0.537 718 G N 0.170 108.968 108.800 -0.003 0.000 2.681 718 G HA2 -0.074 3.886 3.960 0.002 0.000 0.220 718 G HA3 -0.074 3.886 3.960 0.002 0.000 0.220 718 G C -2.497 172.403 174.900 -0.001 0.000 1.353 718 G CA -0.298 44.811 45.100 0.014 0.000 0.872 718 G HN 0.444 nan 8.290 nan 0.000 0.557 719 P HA 0.410 nan 4.420 nan 0.000 0.271 719 P C 0.261 177.583 177.300 0.037 0.000 1.218 719 P CA 0.493 63.603 63.100 0.016 0.000 0.780 719 P CB 0.721 32.426 31.700 0.009 0.000 0.901 720 K N 0.070 120.501 120.400 0.052 0.000 2.415 720 K HA -0.158 4.163 4.320 0.002 0.000 0.845 720 K C -0.102 176.558 176.600 0.100 0.000 2.280 720 K CA -0.094 56.238 56.287 0.074 0.000 1.466 720 K CB -0.863 31.676 32.500 0.066 0.000 2.745 720 K HN 0.485 nan 8.250 nan 0.000 0.172 721 R N 2.384 122.961 120.500 0.128 0.000 3.247 721 R HA 0.029 4.369 4.340 0.002 0.000 0.212 721 R C 0.088 176.513 176.300 0.208 0.000 1.604 721 R CA 0.234 56.437 56.100 0.172 0.000 1.279 721 R CB -0.418 29.991 30.300 0.183 0.000 1.277 721 R HN 0.463 nan 8.270 nan 0.000 0.669 722 E N -0.304 120.008 120.200 0.188 0.000 2.437 722 E HA 0.150 4.501 4.350 0.002 0.000 0.280 722 E C -0.951 175.694 176.600 0.075 0.000 1.044 722 E CA -1.197 55.308 56.400 0.176 0.000 0.826 722 E CB 0.745 30.516 29.700 0.119 0.000 1.358 722 E HN 0.047 nan 8.360 nan 0.000 0.459 723 N N -0.249 118.457 118.700 0.010 0.000 2.681 723 N HA -0.129 4.611 4.740 0.002 0.000 0.259 723 N C -0.401 174.888 175.510 -0.369 0.000 1.066 723 N CA 1.029 53.996 53.050 -0.139 0.000 0.717 723 N CB -1.019 37.408 38.487 -0.100 0.000 0.885 723 N HN 0.832 nan 8.380 nan 0.000 0.547 724 G N 1.462 109.810 108.800 -0.753 0.000 2.265 724 G HA2 0.284 4.245 3.960 0.002 0.000 0.240 724 G HA3 0.284 4.245 3.960 0.002 0.000 0.240 724 G C 0.238 174.569 174.900 -0.948 0.000 1.270 724 G CA -0.020 44.059 45.100 -1.703 0.000 0.901 724 G HN 0.361 nan 8.290 nan 0.000 0.507 725 M N 1.798 120.933 119.600 -0.776 0.000 2.465 725 M HA 0.352 4.832 4.480 0.002 0.000 0.316 725 M C -0.591 175.313 176.300 -0.659 0.000 1.121 725 M CA -0.951 53.955 55.300 -0.657 0.000 0.934 725 M CB 2.025 34.222 32.600 -0.672 0.000 1.692 725 M HN 0.145 nan 8.290 nan 0.000 0.444 726 V N 3.782 123.313 119.914 -0.638 0.000 2.378 726 V HA 0.376 4.497 4.120 0.002 0.000 0.288 726 V C -0.273 175.490 176.094 -0.550 0.000 1.016 726 V CA -0.739 61.266 62.300 -0.493 0.000 0.840 726 V CB 1.064 32.636 31.823 -0.419 0.000 0.994 726 V HN 0.691 nan 8.190 nan 0.000 0.431 727 H N 4.815 123.800 119.070 -0.141 0.000 2.458 727 H HA 0.559 5.116 4.556 0.001 0.000 0.330 727 H C -0.735 174.635 175.328 0.070 0.000 1.111 727 H CA -0.707 55.299 56.048 -0.070 0.000 1.245 727 H CB 2.729 32.416 29.762 -0.124 0.000 1.456 727 H HN 0.453 nan 8.280 nan 0.000 0.488 728 L N 2.432 123.724 121.223 0.115 0.000 2.325 728 L HA 0.604 4.945 4.340 0.002 0.000 0.281 728 L C -0.809 176.082 176.870 0.034 0.000 1.004 728 L CA -0.492 54.348 54.840 0.000 0.000 0.823 728 L CB 1.121 43.011 42.059 -0.280 0.000 1.236 728 L HN 0.739 nan 8.230 nan 0.000 0.415 729 A N 5.298 128.010 122.820 -0.180 0.000 2.355 729 A HA 0.720 5.041 4.320 0.002 0.000 0.317 729 A C -0.648 176.826 177.584 -0.183 0.000 1.094 729 A CA -0.806 50.917 52.037 -0.524 0.000 0.764 729 A CB 0.985 19.052 19.000 -1.555 0.000 1.230 729 A HN 0.791 nan 8.150 nan 0.000 0.448 730 R N 2.086 122.486 120.500 -0.167 0.000 2.390 730 R HA 0.460 4.801 4.340 0.002 0.000 0.291 730 R C -1.078 175.067 176.300 -0.257 0.000 1.070 730 R CA -0.283 55.676 56.100 -0.235 0.000 1.014 730 R CB 0.598 30.780 30.300 -0.197 0.000 1.007 730 R HN 0.454 nan 8.270 nan 0.000 0.466 731 V N 5.768 125.534 119.914 -0.246 0.000 2.427 731 V HA 0.037 4.158 4.120 0.002 0.000 0.268 731 V C 0.867 176.888 176.094 -0.122 0.000 1.046 731 V CA -0.141 62.076 62.300 -0.139 0.000 0.970 731 V CB 1.050 32.841 31.823 -0.053 0.000 1.001 731 V HN 0.890 nan 8.190 nan 0.000 0.476 732 E N 4.069 124.220 120.200 -0.081 0.000 2.016 732 E HA -0.026 4.325 4.350 0.002 0.000 0.200 732 E C 1.443 178.025 176.600 -0.030 0.000 0.949 732 E CA 1.237 57.604 56.400 -0.054 0.000 0.879 732 E CB 0.321 30.003 29.700 -0.030 0.000 0.846 732 E HN 0.929 nan 8.360 nan 0.000 0.507 733 E N -1.342 118.853 120.200 -0.009 0.000 3.823 733 E HA 0.118 4.468 4.350 0.002 0.000 0.225 733 E C 0.529 177.134 176.600 0.009 0.000 1.257 733 E CA -0.156 56.244 56.400 -0.000 0.000 1.684 733 E CB 0.363 30.064 29.700 0.002 0.000 1.550 733 E HN -0.067 nan 8.360 nan 0.000 0.709 734 N N 0.538 119.248 118.700 0.017 0.000 2.646 734 N HA 0.256 4.997 4.740 0.002 0.000 0.303 734 N C -1.179 174.351 175.510 0.032 0.000 1.921 734 N CA 0.210 53.273 53.050 0.021 0.000 0.872 734 N CB 1.581 40.078 38.487 0.017 0.000 1.327 734 N HN 0.284 nan 8.380 nan 0.000 0.492 735 G N 0.670 109.495 108.800 0.042 0.000 3.302 735 G HA2 0.299 4.260 3.960 0.002 0.000 0.338 735 G HA3 0.299 4.260 3.960 0.002 0.000 0.338 735 G C -0.022 174.907 174.900 0.048 0.000 1.405 735 G CA -0.286 44.837 45.100 0.038 0.000 1.090 735 G HN 0.107 nan 8.290 nan 0.000 0.482 736 E N 0.899 121.123 120.200 0.040 0.000 2.349 736 E HA 0.451 4.802 4.350 0.002 0.000 0.262 736 E C -0.398 176.204 176.600 0.003 0.000 1.088 736 E CA -0.366 56.072 56.400 0.063 0.000 0.899 736 E CB 1.862 31.602 29.700 0.066 0.000 1.044 736 E HN 0.292 nan 8.360 nan 0.000 0.420 737 L N 1.252 122.474 121.223 -0.002 0.000 2.341 737 L HA 0.370 4.711 4.340 0.002 0.000 0.278 737 L C -0.442 176.238 176.870 -0.317 0.000 1.005 737 L CA -0.645 54.027 54.840 -0.280 0.000 0.818 737 L CB 1.907 43.640 42.059 -0.544 0.000 1.259 737 L HN 0.420 nan 8.230 nan 0.000 0.418 738 T N 0.834 115.172 114.554 -0.360 0.000 2.809 738 T HA 0.286 4.637 4.350 0.002 0.000 0.296 738 T C -0.766 173.755 174.700 -0.299 0.000 1.015 738 T CA -0.376 61.598 62.100 -0.210 0.000 0.954 738 T CB 0.302 69.128 68.868 -0.071 0.000 0.950 738 T HN 0.289 nan 8.240 nan 0.000 0.450 739 W N 4.108 125.397 121.300 -0.018 0.000 2.529 739 W HA 0.320 4.981 4.660 0.001 0.000 0.319 739 W C 1.008 177.478 176.519 -0.082 0.000 1.362 739 W CA -0.619 56.695 57.345 -0.051 0.000 1.348 739 W CB 0.207 29.698 29.460 0.051 0.000 1.403 739 W HN 0.636 nan 8.180 nan 0.000 0.519 740 L N 2.532 123.774 121.223 0.032 0.000 2.316 740 L HA 0.257 4.598 4.340 0.002 0.000 0.207 740 L C 0.924 177.694 176.870 -0.167 0.000 1.070 740 L CA 0.805 55.622 54.840 -0.039 0.000 0.820 740 L CB -0.056 41.992 42.059 -0.018 0.000 0.992 740 L HN 0.211 nan 8.230 nan 0.000 0.466 741 K N -0.926 119.261 120.400 -0.356 0.000 2.551 741 K HA 0.366 4.687 4.320 0.002 0.000 0.269 741 K C -1.509 174.679 176.600 -0.688 0.000 0.949 741 K CA -0.680 55.331 56.287 -0.460 0.000 0.849 741 K CB 1.812 34.108 32.500 -0.339 0.000 1.411 741 K HN -0.042 nan 8.250 nan 0.000 0.432 742 H N 1.927 120.903 119.070 -0.158 0.000 2.953 742 H HA 0.265 4.822 4.556 0.001 0.000 0.290 742 H C -1.039 174.077 175.328 -0.353 0.000 1.113 742 H CA -0.859 55.057 56.048 -0.220 0.000 1.454 742 H CB 0.928 30.647 29.762 -0.072 0.000 1.525 742 H HN 0.367 nan 8.280 nan 0.000 0.505 743 N N 3.794 122.230 118.700 -0.440 0.000 2.408 743 N HA 0.237 4.978 4.740 0.002 0.000 0.280 743 N C -2.686 172.535 175.510 -0.483 0.000 1.002 743 N CA -1.745 50.974 53.050 -0.552 0.000 0.907 743 N CB 2.306 40.216 38.487 -0.962 0.000 1.161 743 N HN 0.246 nan 8.380 nan 0.000 0.488 744 P HA 0.202 nan 4.420 nan 0.000 0.271 744 P C 0.531 177.740 177.300 -0.151 0.000 1.220 744 P CA -0.073 62.864 63.100 -0.272 0.000 0.768 744 P CB 1.174 32.755 31.700 -0.198 0.000 0.848 745 I N 1.014 121.431 120.570 -0.254 0.000 4.312 745 I HA 0.169 4.340 4.170 0.002 0.000 0.324 745 I C -0.147 175.772 176.117 -0.330 0.000 1.298 745 I CA 0.505 61.676 61.300 -0.215 0.000 1.231 745 I CB 0.636 38.451 38.000 -0.309 0.000 1.152 745 I HN 0.212 nan 8.210 nan 0.000 0.421 746 Q N 1.639 121.186 119.800 -0.421 0.000 2.296 746 Q HA 0.331 4.672 4.340 0.002 0.000 0.254 746 Q C -1.478 174.385 176.000 -0.228 0.000 0.936 746 Q CA -0.532 55.062 55.803 -0.350 0.000 0.834 746 Q CB 1.337 29.799 28.738 -0.460 0.000 1.340 746 Q HN 0.032 nan 8.270 nan 0.000 0.428 747 K N 1.532 121.861 120.400 -0.118 0.000 2.138 747 K HA 0.805 5.126 4.320 0.002 0.000 0.251 747 K C 0.404 177.080 176.600 0.127 0.000 1.015 747 K CA 0.154 56.430 56.287 -0.018 0.000 0.917 747 K CB 0.618 33.114 32.500 -0.007 0.000 1.021 747 K HN 0.938 nan 8.250 nan 0.000 0.485 748 G N 0.682 109.577 108.800 0.158 0.000 2.584 748 G HA2 -0.214 3.747 3.960 0.002 0.000 0.229 748 G HA3 -0.214 3.747 3.960 0.002 0.000 0.229 748 G C -0.911 174.166 174.900 0.295 0.000 1.320 748 G CA -0.712 44.533 45.100 0.242 0.000 0.891 748 G HN 0.534 nan 8.290 nan 0.000 0.573 749 E N -0.321 120.039 120.200 0.266 0.000 2.465 749 E HA 0.411 4.762 4.350 0.002 0.000 0.260 749 E C -0.670 176.228 176.600 0.497 0.000 0.980 749 E CA 0.656 57.226 56.400 0.282 0.000 0.927 749 E CB 0.768 30.564 29.700 0.159 0.000 0.934 749 E HN 0.585 nan 8.360 nan 0.000 0.459 750 F N 1.434 121.506 119.950 0.203 0.000 2.689 750 F HA 0.457 4.986 4.527 0.002 0.000 0.332 750 F C -0.416 175.408 175.800 0.041 0.000 1.209 750 F CA -0.298 57.778 58.000 0.127 0.000 1.028 750 F CB 0.853 39.876 39.000 0.038 0.000 1.291 750 F HN 0.469 nan 8.300 nan 0.000 0.500 751 A N 4.677 127.201 122.820 -0.494 0.000 3.044 751 A HA 0.493 4.814 4.320 0.002 0.000 0.200 751 A C -0.793 176.623 177.584 -0.281 0.000 1.557 751 A CA -0.421 51.443 52.037 -0.288 0.000 1.647 751 A CB -0.356 18.401 19.000 -0.405 0.000 1.580 751 A HN 0.665 nan 8.150 nan 0.000 0.503 752 Y N 1.216 121.249 120.300 -0.446 0.000 2.511 752 Y HA 0.294 4.845 4.550 0.002 0.000 0.347 752 Y C 0.575 176.326 175.900 -0.249 0.000 1.257 752 Y CA 1.037 58.983 58.100 -0.256 0.000 1.469 752 Y CB 0.400 38.757 38.460 -0.173 0.000 1.353 752 Y HN 0.878 nan 8.280 nan 0.000 0.617 753 N N -0.965 117.766 118.700 0.051 0.000 3.043 753 N HA 0.412 5.153 4.740 0.002 0.000 0.243 753 N C -1.963 173.639 175.510 0.154 0.000 1.347 753 N CA -0.993 52.127 53.050 0.117 0.000 0.896 753 N CB 1.944 40.543 38.487 0.188 0.000 1.501 753 N HN 0.347 nan 8.380 nan 0.000 0.504 754 S N 0.474 116.299 115.700 0.208 0.000 2.677 754 S HA 0.567 5.037 4.470 0.002 0.000 0.283 754 S C -1.489 173.264 174.600 0.254 0.000 1.159 754 S CA -0.737 57.589 58.200 0.211 0.000 1.001 754 S CB 0.294 63.616 63.200 0.204 0.000 1.032 754 S HN 0.521 nan 8.310 nan 0.000 0.487 755 L N 3.994 125.361 121.223 0.239 0.000 2.343 755 L HA 0.674 5.015 4.340 0.002 0.000 0.275 755 L C -0.036 176.989 176.870 0.258 0.000 1.056 755 L CA -0.656 54.340 54.840 0.261 0.000 0.804 755 L CB 1.325 43.527 42.059 0.239 0.000 1.203 755 L HN 0.511 nan 8.230 nan 0.000 0.440 756 Q N 1.496 121.459 119.800 0.272 0.000 2.416 756 Q HA 0.323 4.664 4.340 0.002 0.000 0.281 756 Q C -1.277 174.891 176.000 0.280 0.000 1.067 756 Q CA -0.687 55.273 55.803 0.261 0.000 0.809 756 Q CB 2.777 31.661 28.738 0.243 0.000 1.418 756 Q HN 0.516 nan 8.270 nan 0.000 0.411 757 E N 1.143 121.501 120.200 0.264 0.000 2.338 757 E HA 0.105 4.455 4.350 0.002 0.000 0.272 757 E C 0.093 176.718 176.600 0.042 0.000 1.029 757 E CA -0.052 56.456 56.400 0.181 0.000 0.872 757 E CB 0.652 30.465 29.700 0.189 0.000 1.015 757 E HN 0.264 nan 8.360 nan 0.000 0.417 758 L N 2.849 124.005 121.223 -0.112 0.000 2.638 758 L HA 0.337 4.678 4.340 0.002 0.000 0.232 758 L C 0.569 177.388 176.870 -0.085 0.000 1.099 758 L CA 1.156 55.955 54.840 -0.069 0.000 0.883 758 L CB 0.195 42.211 42.059 -0.071 0.000 1.136 758 L HN 0.800 nan 8.230 nan 0.000 0.492 759 G N -0.223 108.497 108.800 -0.133 0.000 2.663 759 G HA2 -0.157 3.804 3.960 0.002 0.000 0.686 759 G HA3 -0.157 3.804 3.960 0.002 0.000 0.686 759 G C -0.022 174.804 174.900 -0.123 0.000 1.246 759 G CA -0.442 44.599 45.100 -0.097 0.000 0.795 759 G HN 0.164 nan 8.290 nan 0.000 0.627 760 N N -0.896 117.752 118.700 -0.088 0.000 2.725 760 N HA -0.128 4.612 4.740 0.002 0.000 0.249 760 N C 1.704 177.169 175.510 -0.075 0.000 1.103 760 N CA 2.916 55.925 53.050 -0.068 0.000 0.707 760 N CB -1.244 37.214 38.487 -0.048 0.000 1.043 760 N HN 2.693 nan 8.380 nan 0.000 0.553 761 G N -0.893 107.835 108.800 -0.120 0.000 2.153 761 G HA2 -0.325 3.636 3.960 0.002 0.000 0.252 761 G HA3 -0.325 3.636 3.960 0.002 0.000 0.252 761 G C -0.157 174.637 174.900 -0.176 0.000 0.994 761 G CA 0.869 45.924 45.100 -0.075 0.000 0.698 761 G HN 0.612 nan 8.290 nan 0.000 0.521 762 E N -1.213 118.763 120.200 -0.373 0.000 2.235 762 E HA 0.726 5.077 4.350 0.002 0.000 0.265 762 E C -0.866 175.294 176.600 -0.734 0.000 0.940 762 E CA -0.825 55.357 56.400 -0.364 0.000 0.819 762 E CB 1.379 30.979 29.700 -0.168 0.000 1.206 762 E HN 0.299 nan 8.360 nan 0.000 0.409 763 Y N -0.968 119.121 120.300 -0.352 0.000 2.553 763 Y HA 0.585 5.135 4.550 0.001 0.000 0.347 763 Y C 0.340 175.878 175.900 -0.604 0.000 1.019 763 Y CA -0.994 56.815 58.100 -0.485 0.000 1.032 763 Y CB 2.425 40.469 38.460 -0.692 0.000 1.284 763 Y HN 0.598 nan 8.280 nan 0.000 0.466 764 G N 1.215 109.966 108.800 -0.082 0.000 2.498 764 G HA2 0.745 4.705 3.960 0.002 0.000 0.312 764 G HA3 0.745 4.705 3.960 0.002 0.000 0.312 764 G C -1.965 173.041 174.900 0.178 0.000 1.230 764 G CA -0.833 44.297 45.100 0.049 0.000 0.968 764 G HN 0.647 nan 8.290 nan 0.000 0.481 765 I N 0.895 121.560 120.570 0.157 0.000 2.610 765 I HA 0.411 4.582 4.170 0.002 0.000 0.289 765 I C -1.759 174.574 176.117 0.360 0.000 1.163 765 I CA -0.934 60.562 61.300 0.326 0.000 1.044 765 I CB 2.032 40.289 38.000 0.429 0.000 1.251 765 I HN 0.414 nan 8.210 nan 0.000 0.424 766 L N 9.612 131.047 121.223 0.354 0.000 2.287 766 L HA 0.580 4.921 4.340 0.002 0.000 0.287 766 L C -1.307 175.675 176.870 0.187 0.000 1.022 766 L CA -0.117 54.852 54.840 0.215 0.000 0.814 766 L CB 0.963 43.140 42.059 0.197 0.000 1.217 766 L HN 0.499 nan 8.230 nan 0.000 0.420 767 Y N 1.269 121.604 120.300 0.058 0.000 2.581 767 Y HA 0.662 5.213 4.550 0.002 0.000 0.345 767 Y C -0.710 175.089 175.900 -0.169 0.000 1.036 767 Y CA -1.292 56.744 58.100 -0.106 0.000 1.042 767 Y CB 0.924 39.304 38.460 -0.133 0.000 1.289 767 Y HN 0.552 nan 8.280 nan 0.000 0.471 768 E N 1.961 122.048 120.200 -0.189 0.000 2.259 768 E HA 0.293 4.644 4.350 0.002 0.000 0.281 768 E C -1.395 175.138 176.600 -0.111 0.000 1.037 768 E CA -0.136 56.068 56.400 -0.328 0.000 0.854 768 E CB 0.697 29.857 29.700 -0.901 0.000 1.051 768 E HN 0.771 nan 8.360 nan 0.000 0.409 769 H N 0.540 119.677 119.070 0.112 0.000 3.094 769 H HA 0.271 4.828 4.556 0.002 0.000 0.346 769 H C -1.435 174.095 175.328 0.336 0.000 1.238 769 H CA -0.562 55.672 56.048 0.310 0.000 1.209 769 H CB 1.455 31.482 29.762 0.441 0.000 1.911 769 H HN 0.492 nan 8.280 nan 0.000 0.540 770 T N 1.154 115.446 114.554 -0.436 0.000 2.916 770 T HA 0.732 5.083 4.350 0.002 0.000 0.292 770 T C -0.571 173.809 174.700 -0.534 0.000 1.055 770 T CA -0.922 60.971 62.100 -0.345 0.000 1.009 770 T CB 2.469 71.227 68.868 -0.184 0.000 1.118 770 T HN 0.645 nan 8.240 nan 0.000 0.497 771 E N -0.215 119.878 120.200 -0.178 0.000 2.412 771 E HA 0.377 4.728 4.350 0.002 0.000 0.279 771 E C -1.057 175.534 176.600 -0.016 0.000 0.984 771 E CA -1.171 55.203 56.400 -0.043 0.000 0.788 771 E CB 1.717 31.477 29.700 0.100 0.000 1.277 771 E HN 0.787 nan 8.360 nan 0.000 0.455 772 K N 0.428 120.830 120.400 0.003 0.000 3.071 772 K HA -0.278 4.043 4.320 0.002 0.000 0.262 772 K C 0.416 177.010 176.600 -0.010 0.000 0.977 772 K CA 0.727 57.017 56.287 0.005 0.000 0.721 772 K CB -1.690 30.822 32.500 0.021 0.000 1.293 772 K HN 0.997 nan 8.250 nan 0.000 0.475 773 G N 0.195 108.979 108.800 -0.027 0.000 2.137 773 G HA2 -0.346 3.615 3.960 0.002 0.000 0.237 773 G HA3 -0.346 3.615 3.960 0.002 0.000 0.237 773 G C -0.080 174.792 174.900 -0.046 0.000 1.002 773 G CA 0.428 45.506 45.100 -0.037 0.000 0.702 773 G HN 0.480 nan 8.290 nan 0.000 0.515 774 Q N -0.362 119.407 119.800 -0.052 0.000 2.352 774 Q HA 0.302 4.643 4.340 0.002 0.000 0.260 774 Q C 1.406 177.347 176.000 -0.098 0.000 0.976 774 Q CA -0.390 55.381 55.803 -0.054 0.000 0.881 774 Q CB 0.447 29.164 28.738 -0.035 0.000 1.235 774 Q HN 0.267 nan 8.270 nan 0.000 0.419 775 N N 1.595 120.240 118.700 -0.091 0.000 2.104 775 N HA -0.087 4.654 4.740 0.002 0.000 0.190 775 N C -0.434 174.940 175.510 -0.226 0.000 1.024 775 N CA 1.241 54.214 53.050 -0.129 0.000 0.853 775 N CB -0.082 38.347 38.487 -0.097 0.000 1.008 775 N HN 0.702 nan 8.380 nan 0.000 0.424 776 A N -1.234 121.418 122.820 -0.280 0.000 2.415 776 A HA -0.000 4.321 4.320 0.002 0.000 0.680 776 A C -1.370 176.034 177.584 -0.300 0.000 0.140 776 A CA -0.643 51.045 52.037 -0.581 0.000 0.059 776 A CB -1.762 16.798 19.000 -0.733 0.000 3.939 776 A HN 0.181 nan 8.150 nan 0.000 0.545 777 Y N 0.446 120.711 120.300 -0.058 0.000 2.621 777 Y HA 0.774 5.325 4.550 0.002 0.000 0.334 777 Y C 1.246 177.163 175.900 0.027 0.000 1.074 777 Y CA -0.148 57.933 58.100 -0.033 0.000 1.149 777 Y CB 1.834 40.265 38.460 -0.048 0.000 1.302 777 Y HN 0.616 nan 8.280 nan 0.000 0.501 778 T N 2.911 117.593 114.554 0.214 0.000 2.799 778 T HA 0.415 4.766 4.350 0.002 0.000 0.286 778 T C -0.990 173.775 174.700 0.108 0.000 0.973 778 T CA -0.504 61.685 62.100 0.148 0.000 1.035 778 T CB 0.238 69.164 68.868 0.097 0.000 0.932 778 T HN 0.148 nan 8.240 nan 0.000 0.469 779 L N 3.620 124.882 121.223 0.064 0.000 2.264 779 L HA 0.476 4.817 4.340 0.002 0.000 0.289 779 L C 0.313 177.078 176.870 -0.174 0.000 1.044 779 L CA 0.241 55.071 54.840 -0.016 0.000 0.807 779 L CB 1.121 43.269 42.059 0.147 0.000 1.192 779 L HN 0.612 nan 8.230 nan 0.000 0.425 780 S N 2.859 118.326 115.700 -0.390 0.000 2.568 780 S HA 0.644 5.115 4.470 0.002 0.000 0.293 780 S C -0.972 173.352 174.600 -0.460 0.000 1.089 780 S CA -0.526 57.402 58.200 -0.454 0.000 0.945 780 S CB 1.862 64.787 63.200 -0.459 0.000 1.077 780 S HN 0.316 nan 8.310 nan 0.000 0.485 781 F N 1.999 121.750 119.950 -0.332 0.000 2.492 781 F HA 0.724 5.252 4.527 0.002 0.000 0.327 781 F C -0.125 175.710 175.800 0.058 0.000 1.079 781 F CA -0.615 57.322 58.000 -0.106 0.000 0.967 781 F CB 1.012 39.980 39.000 -0.054 0.000 1.169 781 F HN 0.470 nan 8.300 nan 0.000 0.472 782 R N 4.004 124.032 120.500 -0.787 0.000 2.626 782 R HA 0.367 4.708 4.340 0.002 0.000 0.274 782 R C -1.338 174.473 176.300 -0.816 0.000 1.031 782 R CA -1.158 54.596 56.100 -0.577 0.000 0.898 782 R CB 2.627 32.886 30.300 -0.069 0.000 1.222 782 R HN 0.629 nan 8.270 nan 0.000 0.455 783 K N 2.073 122.169 120.400 -0.506 0.000 2.098 783 K HA 0.563 4.884 4.320 0.002 0.000 0.258 783 K C -0.851 175.680 176.600 -0.115 0.000 0.973 783 K CA -0.412 55.690 56.287 -0.309 0.000 0.898 783 K CB 0.929 33.362 32.500 -0.112 0.000 1.057 783 K HN 0.360 nan 8.250 nan 0.000 0.447 784 F N -1.253 118.636 119.950 -0.101 0.000 2.686 784 F HA 0.486 5.014 4.527 0.002 0.000 0.311 784 F C -0.851 175.017 175.800 0.113 0.000 1.128 784 F CA -1.418 56.516 58.000 -0.109 0.000 0.946 784 F CB 0.727 39.510 39.000 -0.361 0.000 1.336 784 F HN 0.517 nan 8.300 nan 0.000 0.457 785 N N -0.326 118.601 118.700 0.378 0.000 2.741 785 N HA 0.181 4.922 4.740 0.002 0.000 0.310 785 N C 0.180 175.991 175.510 0.501 0.000 1.295 785 N CA -0.901 52.370 53.050 0.369 0.000 0.893 785 N CB 0.367 39.000 38.487 0.244 0.000 1.247 785 N HN 0.968 nan 8.380 nan 0.000 0.596 786 W N 0.080 121.513 121.300 0.222 0.000 2.402 786 W HA -0.096 4.565 4.660 0.001 0.000 0.286 786 W C 0.012 176.542 176.519 0.019 0.000 1.221 786 W CA 1.381 58.766 57.345 0.068 0.000 1.257 786 W CB -0.047 29.329 29.460 -0.140 0.000 1.120 786 W HN 0.473 nan 8.180 nan 0.000 0.551 787 D N 0.181 120.681 120.400 0.167 0.000 2.117 787 D HA -0.213 4.428 4.640 0.002 0.000 0.197 787 D C 1.767 178.048 176.300 -0.032 0.000 0.987 787 D CA 1.364 55.398 54.000 0.056 0.000 0.829 787 D CB -1.007 39.867 40.800 0.122 0.000 0.961 787 D HN 0.153 nan 8.370 nan 0.000 0.460 788 F N 0.761 120.663 119.950 -0.081 0.000 2.269 788 F HA -0.086 4.442 4.527 0.002 0.000 0.301 788 F C 1.929 177.547 175.800 -0.304 0.000 1.082 788 F CA 0.964 58.874 58.000 -0.149 0.000 1.360 788 F CB -0.033 38.921 39.000 -0.076 0.000 1.041 788 F HN -0.088 nan 8.300 nan 0.000 0.512 789 L N -0.733 120.234 121.223 -0.426 0.000 2.202 789 L HA -0.064 4.277 4.340 0.002 0.000 0.205 789 L C 2.486 178.903 176.870 -0.755 0.000 1.083 789 L CA 1.165 55.587 54.840 -0.697 0.000 0.790 789 L CB -0.414 41.161 42.059 -0.808 0.000 0.942 789 L HN 0.246 nan 8.230 nan 0.000 0.452 790 S N -1.037 114.214 115.700 -0.748 0.000 2.497 790 S HA 0.118 4.589 4.470 0.002 0.000 0.218 790 S C 0.537 174.954 174.600 -0.306 0.000 1.023 790 S CA -0.439 57.417 58.200 -0.574 0.000 0.913 790 S CB 0.141 62.978 63.200 -0.606 0.000 0.800 790 S HN 0.387 nan 8.310 nan 0.000 0.505 791 K N 0.000 120.240 120.400 -0.267 0.000 2.780 791 K HA 0.000 4.321 4.320 0.002 0.000 0.191 791 K CA 0.000 56.186 56.287 -0.168 0.000 0.838 791 K CB 0.000 32.452 32.500 -0.079 0.000 1.064 791 K HN 0.000 nan 8.250 nan 0.000 0.543