REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h71_1_B DATA FIRST_RESID 317 DATA SEQUENCE LPEGAALTEK TDIFESGRNG KPNKDGIKSY RIPALLKTDK GTLIAGADER DATA SEQUENCE RLHSSDWGDI GXVIRRSEDN GKTWGDRVTI TNLRDNPKAS DPSIGSPVNI DATA SEQUENCE DXVLVQDPET KRIFSIYDXF PEGKGIFGXS SQKEEAYKKI DGKTYQILYR DATA SEQUENCE EGEKGAYTIR ENGTVYTPDG KATDYRVVVD PVKPAYSDKG DLYKGNQLLG DATA SEQUENCE NIYFTTNKTS PFRIAKDSYL WXSYSDDDGK TWSAPQDITP XVKADWXKFL DATA SEQUENCE GVGPGTGIVL RNGPHKGRIL IPVYTTNNVS HLNGSQSSRI IYSDDHGKTW DATA SEQUENCE HAGEAVNDNR QVDGQKIHSS TXNNRRAQNT ESTVVQLNNG DVKLFXRGLT DATA SEQUENCE GDLQVATSKD GGVTWEKDIK RYPQVKDVYV QXSAIHTXHE GKEYIILSNA DATA SEQUENCE GGPKRENGXV HLARVEENGE LTWLKHNPIQ KGEFAYNSLQ ELGNGEYGIL DATA SEQUENCE YEHTEKGQNA YTLSFRKFNW DFLSKDL 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 317 L HA 0.000 nan 4.340 nan 0.000 0.249 317 L C 0.000 176.889 176.870 0.032 0.000 1.165 317 L CA 0.000 54.868 54.840 0.048 0.000 0.813 317 L CB 0.000 42.079 42.059 0.033 0.000 0.961 318 P HA 0.293 nan 4.420 nan 0.000 0.274 318 P C -0.338 176.980 177.300 0.030 0.000 1.237 318 P CA 0.067 63.174 63.100 0.012 0.000 0.793 318 P CB 0.985 32.677 31.700 -0.013 0.000 0.977 319 E N 0.260 120.476 120.200 0.026 0.000 2.452 319 E HA 0.221 4.572 4.350 0.001 0.000 0.261 319 E C 1.415 178.043 176.600 0.046 0.000 0.987 319 E CA 1.170 57.591 56.400 0.034 0.000 0.926 319 E CB -0.045 29.673 29.700 0.029 0.000 0.934 319 E HN 0.831 nan 8.360 nan 0.000 0.452 320 G N 1.910 110.744 108.800 0.057 0.000 2.317 320 G HA2 -0.298 3.663 3.960 0.001 0.000 0.227 320 G HA3 -0.298 3.663 3.960 0.001 0.000 0.227 320 G C 0.507 175.464 174.900 0.096 0.000 1.042 320 G CA 0.112 45.257 45.100 0.074 0.000 0.623 320 G HN 0.854 nan 8.290 nan 0.000 0.509 321 A N 0.420 123.299 122.820 0.097 0.000 2.425 321 A HA 0.865 5.185 4.320 0.001 0.000 0.249 321 A C 0.512 178.183 177.584 0.144 0.000 1.084 321 A CA 1.278 53.405 52.037 0.150 0.000 0.781 321 A CB 0.737 19.835 19.000 0.163 0.000 1.019 321 A HN 2.222 nan 8.150 nan 0.000 0.490 322 A N 1.439 124.357 122.820 0.164 0.000 2.422 322 A HA 0.684 5.004 4.320 0.001 0.000 0.302 322 A C -1.294 176.272 177.584 -0.030 0.000 1.041 322 A CA -0.379 51.702 52.037 0.072 0.000 0.708 322 A CB 1.313 20.358 19.000 0.074 0.000 1.257 322 A HN 1.733 nan 8.150 nan 0.000 0.414 323 L N 2.445 123.585 121.223 -0.139 0.000 2.541 323 L HA 0.556 4.897 4.340 0.001 0.000 0.266 323 L C 0.376 177.157 176.870 -0.149 0.000 0.966 323 L CA 0.214 54.872 54.840 -0.305 0.000 0.871 323 L CB 1.783 43.420 42.059 -0.703 0.000 1.232 323 L HN 0.954 nan 8.230 nan 0.000 0.408 324 T N 0.612 115.118 114.554 -0.081 0.000 2.856 324 T HA 0.361 4.712 4.350 0.001 0.000 0.306 324 T C 0.348 175.033 174.700 -0.025 0.000 1.062 324 T CA -0.575 61.513 62.100 -0.019 0.000 1.083 324 T CB 0.551 69.442 68.868 0.039 0.000 0.984 324 T HN 0.559 nan 8.240 nan 0.000 0.542 325 E N 0.770 120.977 120.200 0.012 0.000 2.392 325 E HA 0.143 4.494 4.350 0.001 0.000 0.259 325 E C 0.196 176.826 176.600 0.049 0.000 1.108 325 E CA -0.473 55.939 56.400 0.020 0.000 0.916 325 E CB 0.564 30.282 29.700 0.031 0.000 0.989 325 E HN 0.691 nan 8.360 nan 0.000 0.432 326 K N 0.835 121.270 120.400 0.057 0.000 2.472 326 K HA 0.008 4.329 4.320 0.001 0.000 0.280 326 K C -0.754 175.889 176.600 0.071 0.000 1.028 326 K CA 0.594 56.930 56.287 0.081 0.000 1.045 326 K CB 0.237 32.793 32.500 0.093 0.000 0.902 326 K HN 0.212 nan 8.250 nan 0.000 0.478 327 T N 5.071 119.674 114.554 0.082 0.000 2.809 327 T HA 0.143 4.494 4.350 0.001 0.000 0.296 327 T C -1.325 173.351 174.700 -0.040 0.000 1.015 327 T CA -0.865 61.281 62.100 0.077 0.000 0.954 327 T CB 0.754 69.749 68.868 0.212 0.000 0.950 327 T HN 0.522 nan 8.240 nan 0.000 0.450 328 D N 3.588 123.938 120.400 -0.082 0.000 2.371 328 D HA 0.143 4.783 4.640 0.001 0.000 0.256 328 D C 0.954 177.058 176.300 -0.326 0.000 1.193 328 D CA -0.449 53.450 54.000 -0.168 0.000 0.881 328 D CB 1.063 41.805 40.800 -0.097 0.000 1.143 328 D HN 0.254 nan 8.370 nan 0.000 0.473 329 I N 0.846 121.118 120.570 -0.498 0.000 2.729 329 I HA 0.059 4.230 4.170 0.001 0.000 0.256 329 I C 0.620 176.142 176.117 -0.991 0.000 1.115 329 I CA 0.571 61.336 61.300 -0.892 0.000 1.446 329 I CB -0.333 36.957 38.000 -1.183 0.000 1.176 329 I HN 0.133 nan 8.210 nan 0.000 0.446 330 F N 1.787 121.441 119.950 -0.494 0.000 2.434 330 F HA 0.395 4.923 4.527 0.002 0.000 0.355 330 F C 0.306 175.829 175.800 -0.462 0.000 1.115 330 F CA -0.831 56.708 58.000 -0.769 0.000 1.010 330 F CB 0.919 39.251 39.000 -1.112 0.000 1.234 330 F HN -0.103 nan 8.300 nan 0.000 0.439 331 E N 2.074 122.192 120.200 -0.137 0.000 2.130 331 E HA 0.341 4.692 4.350 0.001 0.000 0.284 331 E C -0.154 176.593 176.600 0.245 0.000 1.018 331 E CA -0.531 55.900 56.400 0.052 0.000 0.817 331 E CB 1.074 30.781 29.700 0.012 0.000 1.078 331 E HN 0.599 nan 8.360 nan 0.000 0.396 332 S N 1.921 117.752 115.700 0.219 0.000 2.624 332 S HA 0.473 4.944 4.470 0.001 0.000 0.263 332 S C 0.783 175.426 174.600 0.072 0.000 1.287 332 S CA -0.688 57.613 58.200 0.169 0.000 0.990 332 S CB 1.291 64.544 63.200 0.089 0.000 0.950 332 S HN 0.489 nan 8.310 nan 0.000 0.561 333 G N -0.035 108.777 108.800 0.019 0.000 2.553 333 G HA2 0.531 4.492 3.960 0.001 0.000 0.278 333 G HA3 0.531 4.492 3.960 0.001 0.000 0.278 333 G C -0.516 174.375 174.900 -0.015 0.000 1.349 333 G CA -1.080 44.019 45.100 -0.001 0.000 1.037 333 G HN 0.794 nan 8.290 nan 0.000 0.508 334 R N -0.715 119.773 120.500 -0.019 0.000 2.744 334 R HA 0.337 4.678 4.340 0.001 0.000 0.279 334 R C -0.468 175.813 176.300 -0.031 0.000 0.977 334 R CA -1.010 55.074 56.100 -0.026 0.000 0.906 334 R CB 1.334 31.624 30.300 -0.015 0.000 1.197 334 R HN 0.516 nan 8.270 nan 0.000 0.463 335 N N 0.725 119.402 118.700 -0.038 0.000 2.710 335 N HA -0.224 4.517 4.740 0.001 0.000 0.249 335 N C 0.603 176.089 175.510 -0.040 0.000 1.059 335 N CA 1.520 54.547 53.050 -0.037 0.000 0.720 335 N CB -0.960 37.511 38.487 -0.027 0.000 0.983 335 N HN 1.148 nan 8.380 nan 0.000 0.544 336 G N -1.473 107.297 108.800 -0.050 0.000 2.162 336 G HA2 -0.358 3.602 3.960 0.001 0.000 0.260 336 G HA3 -0.358 3.602 3.960 0.001 0.000 0.260 336 G C 0.081 174.956 174.900 -0.041 0.000 0.976 336 G CA 1.002 46.072 45.100 -0.050 0.000 0.655 336 G HN 0.561 nan 8.290 nan 0.000 0.533 337 K N 0.430 120.808 120.400 -0.036 0.000 2.185 337 K HA 0.565 4.886 4.320 0.001 0.000 0.240 337 K C -2.586 173.994 176.600 -0.033 0.000 0.983 337 K CA -2.228 54.041 56.287 -0.030 0.000 0.873 337 K CB 1.578 34.065 32.500 -0.022 0.000 1.118 337 K HN -0.035 nan 8.250 nan 0.000 0.441 338 P HA -0.010 nan 4.420 nan 0.000 0.274 338 P C -0.907 176.384 177.300 -0.014 0.000 1.237 338 P CA -0.340 62.740 63.100 -0.033 0.000 0.793 338 P CB 0.431 32.111 31.700 -0.032 0.000 0.977 339 N N 1.015 119.714 118.700 -0.002 0.000 2.381 339 N HA 0.102 4.842 4.740 0.001 0.000 0.289 339 N C 0.996 176.519 175.510 0.022 0.000 1.288 339 N CA -0.771 52.293 53.050 0.023 0.000 0.960 339 N CB 0.479 39.005 38.487 0.064 0.000 1.116 339 N HN 0.298 nan 8.380 nan 0.000 0.557 340 K N -1.159 119.260 120.400 0.031 0.000 2.360 340 K HA -0.105 4.216 4.320 0.001 0.000 0.201 340 K C -0.036 176.581 176.600 0.028 0.000 1.046 340 K CA 1.439 57.741 56.287 0.025 0.000 0.945 340 K CB -0.041 32.474 32.500 0.025 0.000 0.750 340 K HN 0.446 nan 8.250 nan 0.000 0.464 341 D N 0.369 120.794 120.400 0.041 0.000 2.349 341 D HA 0.085 4.725 4.640 0.001 0.000 0.214 341 D C 0.699 177.010 176.300 0.019 0.000 1.063 341 D CA 0.750 54.775 54.000 0.041 0.000 0.847 341 D CB 0.847 41.693 40.800 0.076 0.000 0.933 341 D HN 0.503 nan 8.370 nan 0.000 0.513 342 G N 1.261 110.064 108.800 0.006 0.000 2.147 342 G HA2 -0.232 3.729 3.960 0.001 0.000 0.244 342 G HA3 -0.232 3.729 3.960 0.001 0.000 0.244 342 G C 0.091 174.964 174.900 -0.044 0.000 1.005 342 G CA -0.322 44.769 45.100 -0.016 0.000 0.713 342 G HN 0.233 nan 8.290 nan 0.000 0.515 343 I N 0.129 120.670 120.570 -0.048 0.000 2.354 343 I HA 0.342 4.512 4.170 0.001 0.000 0.292 343 I C 1.196 177.235 176.117 -0.129 0.000 0.989 343 I CA -0.701 60.522 61.300 -0.127 0.000 1.188 343 I CB 1.455 39.350 38.000 -0.174 0.000 1.342 343 I HN 0.024 nan 8.210 nan 0.000 0.457 344 K N 2.480 122.777 120.400 -0.172 0.000 2.098 344 K HA 0.050 4.371 4.320 0.001 0.000 0.203 344 K C 0.710 177.213 176.600 -0.162 0.000 1.051 344 K CA 0.685 56.889 56.287 -0.139 0.000 0.957 344 K CB 0.393 32.815 32.500 -0.130 0.000 0.738 344 K HN 0.595 nan 8.250 nan 0.000 0.447 345 S N -0.759 114.777 115.700 -0.273 0.000 2.564 345 S HA 0.508 4.979 4.470 0.001 0.000 0.274 345 S C -1.873 172.456 174.600 -0.452 0.000 1.124 345 S CA -0.799 57.247 58.200 -0.256 0.000 0.869 345 S CB 0.864 63.933 63.200 -0.220 0.000 1.105 345 S HN 0.083 nan 8.310 nan 0.000 0.472 346 Y N 1.262 121.509 120.300 -0.089 0.000 2.477 346 Y HA 0.733 5.284 4.550 0.001 0.000 0.347 346 Y C 0.578 176.422 175.900 -0.094 0.000 0.981 346 Y CA -0.646 57.379 58.100 -0.125 0.000 1.033 346 Y CB 2.092 40.501 38.460 -0.085 0.000 1.245 346 Y HN 0.675 nan 8.280 nan 0.000 0.455 347 R N 1.993 122.489 120.500 -0.007 0.000 2.733 347 R HA 0.525 4.865 4.340 0.001 0.000 0.272 347 R C -1.529 174.699 176.300 -0.121 0.000 1.029 347 R CA -1.074 54.989 56.100 -0.062 0.000 0.888 347 R CB 2.117 32.349 30.300 -0.113 0.000 1.251 347 R HN 0.645 nan 8.270 nan 0.000 0.464 348 I N -0.036 120.430 120.570 -0.174 0.000 7.141 348 I HA -0.139 4.032 4.170 0.001 0.000 0.126 348 I C -2.313 173.812 176.117 0.014 0.000 1.833 348 I CA -0.223 61.037 61.300 -0.066 0.000 2.047 348 I CB -2.176 35.798 38.000 -0.043 0.000 3.597 348 I HN 0.497 nan 8.210 nan 0.000 0.172 349 P HA 0.487 nan 4.420 nan 0.000 0.275 349 P C -0.345 177.033 177.300 0.130 0.000 1.228 349 P CA -0.092 63.053 63.100 0.075 0.000 0.786 349 P CB 2.001 33.750 31.700 0.082 0.000 0.927 350 A N 2.843 125.750 122.820 0.145 0.000 2.408 350 A HA 0.574 4.895 4.320 0.001 0.000 0.295 350 A C -1.596 176.118 177.584 0.216 0.000 1.040 350 A CA -0.590 51.555 52.037 0.180 0.000 0.707 350 A CB 1.028 20.129 19.000 0.167 0.000 1.235 350 A HN 0.484 nan 8.150 nan 0.000 0.418 351 L N 2.702 124.070 121.223 0.242 0.000 2.333 351 L HA 0.859 5.200 4.340 0.001 0.000 0.280 351 L C -1.428 175.603 176.870 0.268 0.000 1.004 351 L CA -0.713 54.294 54.840 0.279 0.000 0.820 351 L CB 1.591 43.845 42.059 0.326 0.000 1.247 351 L HN 0.700 nan 8.230 nan 0.000 0.416 352 L N 4.554 125.936 121.223 0.264 0.000 2.409 352 L HA 0.584 4.925 4.340 0.001 0.000 0.272 352 L C -1.047 175.943 176.870 0.201 0.000 0.980 352 L CA -0.541 54.441 54.840 0.237 0.000 0.826 352 L CB 1.514 43.722 42.059 0.248 0.000 1.268 352 L HN 0.625 nan 8.230 nan 0.000 0.407 353 K N 3.062 123.568 120.400 0.176 0.000 2.264 353 K HA 0.521 4.842 4.320 0.001 0.000 0.277 353 K C -0.142 176.525 176.600 0.111 0.000 1.067 353 K CA -0.150 56.214 56.287 0.128 0.000 0.900 353 K CB 0.664 33.237 32.500 0.121 0.000 1.124 353 K HN 0.761 nan 8.250 nan 0.000 0.469 354 T N 0.096 114.700 114.554 0.084 0.000 2.847 354 T HA 0.090 4.440 4.350 0.001 0.000 0.279 354 T C 1.069 175.798 174.700 0.047 0.000 0.984 354 T CA -0.175 61.968 62.100 0.071 0.000 0.988 354 T CB 0.844 69.743 68.868 0.052 0.000 1.040 354 T HN 0.697 nan 8.240 nan 0.000 0.528 355 D N 0.188 120.613 120.400 0.042 0.000 2.263 355 D HA -0.161 4.479 4.640 0.001 0.000 0.208 355 D C 1.325 177.631 176.300 0.010 0.000 0.971 355 D CA 1.044 55.061 54.000 0.028 0.000 0.867 355 D CB -0.104 40.710 40.800 0.025 0.000 0.929 355 D HN 0.641 nan 8.370 nan 0.000 0.492 356 K N -0.481 119.920 120.400 0.002 0.000 2.444 356 K HA 0.160 4.481 4.320 0.001 0.000 0.193 356 K C 1.226 177.815 176.600 -0.019 0.000 1.024 356 K CA 0.509 56.788 56.287 -0.012 0.000 1.077 356 K CB 0.382 32.870 32.500 -0.021 0.000 0.833 356 K HN 0.366 nan 8.250 nan 0.000 0.517 357 G N 1.023 109.817 108.800 -0.010 0.000 2.195 357 G HA2 -0.248 3.713 3.960 0.001 0.000 0.246 357 G HA3 -0.248 3.713 3.960 0.001 0.000 0.246 357 G C 0.364 175.240 174.900 -0.040 0.000 0.984 357 G CA 0.277 45.364 45.100 -0.021 0.000 0.633 357 G HN 0.306 nan 8.290 nan 0.000 0.525 358 T N 1.063 115.594 114.554 -0.039 0.000 2.903 358 T HA 0.455 4.806 4.350 0.001 0.000 0.314 358 T C -0.098 174.577 174.700 -0.041 0.000 1.078 358 T CA 0.362 62.424 62.100 -0.063 0.000 1.114 358 T CB 1.708 70.554 68.868 -0.037 0.000 0.987 358 T HN 0.360 nan 8.240 nan 0.000 0.548 359 L N 3.022 124.182 121.223 -0.105 0.000 2.325 359 L HA 0.544 4.885 4.340 0.001 0.000 0.281 359 L C -0.698 176.227 176.870 0.091 0.000 1.004 359 L CA -0.295 54.526 54.840 -0.031 0.000 0.823 359 L CB 1.008 42.946 42.059 -0.201 0.000 1.236 359 L HN 0.586 nan 8.230 nan 0.000 0.415 360 I N 4.164 124.867 120.570 0.222 0.000 2.339 360 I HA 0.567 4.738 4.170 0.001 0.000 0.290 360 I C -0.010 176.324 176.117 0.362 0.000 0.994 360 I CA -0.573 60.911 61.300 0.307 0.000 1.191 360 I CB 1.740 39.917 38.000 0.295 0.000 1.343 360 I HN 0.698 nan 8.210 nan 0.000 0.458 361 A N 5.290 128.353 122.820 0.405 0.000 2.273 361 A HA 0.786 5.107 4.320 0.001 0.000 0.315 361 A C 0.076 177.880 177.584 0.367 0.000 1.256 361 A CA -0.413 51.805 52.037 0.302 0.000 0.851 361 A CB 0.867 19.863 19.000 -0.006 0.000 1.172 361 A HN 0.810 nan 8.150 nan 0.000 0.508 362 G N 0.386 109.340 108.800 0.257 0.000 2.441 362 G HA2 0.865 4.825 3.960 0.001 0.000 0.334 362 G HA3 0.865 4.825 3.960 0.001 0.000 0.334 362 G C -0.390 174.460 174.900 -0.082 0.000 1.161 362 G CA -0.076 45.090 45.100 0.110 0.000 0.935 362 G HN 1.839 nan 8.290 nan 0.000 0.488 363 A N 0.545 123.177 122.820 -0.313 0.000 2.566 363 A HA 0.605 4.926 4.320 0.001 0.000 0.290 363 A C -1.830 175.568 177.584 -0.310 0.000 1.071 363 A CA -0.731 51.065 52.037 -0.402 0.000 0.658 363 A CB 1.179 19.648 19.000 -0.885 0.000 1.285 363 A HN 0.509 nan 8.150 nan 0.000 0.427 364 D N 1.336 121.607 120.400 -0.216 0.000 2.295 364 D HA 0.409 5.050 4.640 0.001 0.000 0.248 364 D C -0.217 175.954 176.300 -0.215 0.000 1.154 364 D CA 0.527 54.415 54.000 -0.187 0.000 0.857 364 D CB 1.267 41.976 40.800 -0.151 0.000 1.117 364 D HN 0.508 nan 8.370 nan 0.000 0.468 365 E N 2.965 123.020 120.200 -0.242 0.000 1.986 365 E HA 0.123 4.474 4.350 0.001 0.000 0.264 365 E C -0.467 175.884 176.600 -0.415 0.000 1.023 365 E CA -0.665 55.493 56.400 -0.403 0.000 0.834 365 E CB 0.257 29.844 29.700 -0.189 0.000 1.111 365 E HN 0.234 nan 8.360 nan 0.000 0.417 366 R N 4.276 124.480 120.500 -0.494 0.000 2.593 366 R HA 0.154 4.495 4.340 0.001 0.000 0.282 366 R C 1.248 177.294 176.300 -0.423 0.000 1.300 366 R CA -0.250 55.603 56.100 -0.411 0.000 1.221 366 R CB 0.475 30.551 30.300 -0.373 0.000 1.157 366 R HN 0.512 nan 8.270 nan 0.000 0.555 367 R N 2.119 122.408 120.500 -0.352 0.000 2.094 367 R HA -0.159 4.181 4.340 0.001 0.000 0.239 367 R C 1.305 177.451 176.300 -0.257 0.000 1.137 367 R CA 1.744 57.678 56.100 -0.276 0.000 0.943 367 R CB 0.026 30.210 30.300 -0.192 0.000 0.850 367 R HN 0.474 nan 8.270 nan 0.000 0.433 368 L N -1.228 119.800 121.223 -0.325 0.000 2.307 368 L HA 0.068 4.409 4.340 0.001 0.000 0.211 368 L C 0.256 177.007 176.870 -0.198 0.000 1.099 368 L CA 0.349 55.038 54.840 -0.252 0.000 0.816 368 L CB -0.150 41.795 42.059 -0.190 0.000 0.952 368 L HN 0.471 nan 8.230 nan 0.000 0.455 369 H N -6.447 112.510 119.070 -0.188 0.000 2.876 369 H HA 0.219 4.775 4.556 0.001 0.000 0.284 369 H C -0.120 175.038 175.328 -0.283 0.000 1.445 369 H CA -0.584 55.334 56.048 -0.218 0.000 1.141 369 H CB 0.155 29.787 29.762 -0.216 0.000 1.816 369 H HN -0.273 nan 8.280 nan 0.000 0.511 370 S N -0.389 115.262 115.700 -0.082 0.000 2.593 370 S HA 0.150 4.621 4.470 0.001 0.000 0.217 370 S C 0.290 174.758 174.600 -0.220 0.000 0.966 370 S CA 0.275 58.368 58.200 -0.178 0.000 0.914 370 S CB -0.111 62.969 63.200 -0.200 0.000 0.776 370 S HN 0.539 nan 8.310 nan 0.000 0.523 371 S N 2.425 117.992 115.700 -0.221 0.000 2.589 371 S HA 0.091 4.561 4.470 0.001 0.000 0.265 371 S C 0.238 174.453 174.600 -0.642 0.000 1.342 371 S CA -0.403 57.364 58.200 -0.721 0.000 1.005 371 S CB 0.246 62.402 63.200 -1.741 0.000 0.909 371 S HN 0.271 nan 8.310 nan 0.000 0.555 372 D N 1.641 121.748 120.400 -0.488 0.000 2.977 372 D HA 0.272 4.912 4.640 0.001 0.000 0.241 372 D C -0.183 176.255 176.300 0.231 0.000 1.206 372 D CA 0.188 54.183 54.000 -0.007 0.000 0.902 372 D CB -0.655 40.315 40.800 0.282 0.000 1.131 372 D HN 0.526 nan 8.370 nan 0.000 0.447 373 W N -1.619 119.750 121.300 0.116 0.000 2.791 373 W HA 0.552 5.213 4.660 0.002 0.000 0.419 373 W C 0.206 176.773 176.519 0.080 0.000 1.082 373 W CA -0.562 56.831 57.345 0.080 0.000 1.154 373 W CB 0.235 29.736 29.460 0.067 0.000 1.472 373 W HN 0.185 nan 8.180 nan 0.000 0.584 374 G N 0.604 109.637 108.800 0.388 0.000 2.482 374 G HA2 0.037 3.998 3.960 0.001 0.000 0.214 374 G HA3 0.037 3.998 3.960 0.001 0.000 0.214 374 G C -1.320 173.598 174.900 0.029 0.000 1.271 374 G CA -0.099 45.109 45.100 0.179 0.000 0.944 374 G HN 1.132 nan 8.290 nan 0.000 0.568 375 D N 0.962 121.321 120.400 -0.068 0.000 2.393 375 D HA 0.541 5.182 4.640 0.001 0.000 0.232 375 D C 0.332 176.557 176.300 -0.123 0.000 1.192 375 D CA -0.129 53.833 54.000 -0.063 0.000 0.882 375 D CB -0.288 40.475 40.800 -0.061 0.000 1.038 375 D HN 0.575 nan 8.370 nan 0.000 0.499 376 I N 2.951 123.467 120.570 -0.090 0.000 2.466 376 I HA 0.521 4.691 4.170 0.001 0.000 0.289 376 I C 0.895 176.947 176.117 -0.108 0.000 1.026 376 I CA -0.995 60.228 61.300 -0.128 0.000 1.078 376 I CB 2.217 40.146 38.000 -0.117 0.000 1.249 376 I HN 0.345 nan 8.210 nan 0.000 0.429 380 I N -1.031 119.614 120.570 0.125 0.000 3.095 380 I HA 0.950 5.121 4.170 0.001 0.000 0.310 380 I C -0.630 175.689 176.117 0.338 0.000 1.196 380 I CA -0.947 60.524 61.300 0.284 0.000 0.985 380 I CB 2.552 40.691 38.000 0.231 0.000 1.250 380 I HN 0.872 nan 8.210 nan 0.000 0.446 381 R N 2.082 122.779 120.500 0.329 0.000 2.744 381 R HA 0.719 5.060 4.340 0.001 0.000 0.279 381 R C -1.133 175.380 176.300 0.355 0.000 0.977 381 R CA -1.020 55.218 56.100 0.229 0.000 0.906 381 R CB 2.720 33.005 30.300 -0.025 0.000 1.197 381 R HN 0.637 nan 8.270 nan 0.000 0.463 382 R N 0.367 121.022 120.500 0.258 0.000 2.589 382 R HA 0.422 4.762 4.340 0.001 0.000 0.293 382 R C -0.732 175.491 176.300 -0.129 0.000 0.963 382 R CA -0.612 55.562 56.100 0.123 0.000 0.905 382 R CB 2.241 32.582 30.300 0.069 0.000 1.144 382 R HN 0.398 nan 8.270 nan 0.000 0.459 383 S N 0.936 116.340 115.700 -0.495 0.000 2.561 383 S HA 0.200 4.671 4.470 0.001 0.000 0.303 383 S C -0.111 174.186 174.600 -0.505 0.000 1.110 383 S CA -0.689 56.985 58.200 -0.877 0.000 1.034 383 S CB 1.165 63.154 63.200 -2.018 0.000 1.010 383 S HN 0.703 nan 8.310 nan 0.000 0.482 384 E N 2.219 122.205 120.200 -0.357 0.000 2.501 384 E HA 0.080 4.431 4.350 0.001 0.000 0.201 384 E C -0.528 175.945 176.600 -0.211 0.000 1.016 384 E CA 0.080 56.344 56.400 -0.226 0.000 0.920 384 E CB 0.282 29.893 29.700 -0.149 0.000 1.023 384 E HN 0.747 nan 8.360 nan 0.000 0.474 385 D N -0.436 119.797 120.400 -0.278 0.000 2.696 385 D HA 0.068 4.708 4.640 0.001 0.000 0.269 385 D C -0.050 176.126 176.300 -0.206 0.000 1.319 385 D CA -0.759 53.118 54.000 -0.204 0.000 0.826 385 D CB -0.160 40.537 40.800 -0.172 0.000 1.086 385 D HN -0.161 nan 8.370 nan 0.000 0.481 386 N N 0.439 118.994 118.700 -0.241 0.000 2.754 386 N HA -0.162 4.579 4.740 0.001 0.000 0.248 386 N C 1.109 176.502 175.510 -0.194 0.000 1.093 386 N CA 1.491 54.438 53.050 -0.171 0.000 0.699 386 N CB -1.202 37.251 38.487 -0.057 0.000 1.016 386 N HN 0.738 nan 8.380 nan 0.000 0.552 387 G N -1.479 107.003 108.800 -0.530 0.000 2.176 387 G HA2 -0.370 3.590 3.960 0.001 0.000 0.232 387 G HA3 -0.370 3.590 3.960 0.001 0.000 0.232 387 G C 0.850 175.658 174.900 -0.154 0.000 0.986 387 G CA 1.041 45.798 45.100 -0.573 0.000 0.643 387 G HN 0.638 nan 8.290 nan 0.000 0.522 388 K N 1.315 121.607 120.400 -0.180 0.000 1.984 388 K HA 0.119 4.439 4.320 0.001 0.000 0.209 388 K C 1.551 178.121 176.600 -0.050 0.000 1.046 388 K CA 2.282 58.544 56.287 -0.041 0.000 0.934 388 K CB -0.380 32.083 32.500 -0.062 0.000 0.717 388 K HN 0.852 nan 8.250 nan 0.000 0.438 389 T N -2.608 111.801 114.554 -0.243 0.000 2.907 389 T HA 0.603 4.953 4.350 0.001 0.000 0.292 389 T C -1.087 173.340 174.700 -0.454 0.000 1.043 389 T CA -0.929 61.078 62.100 -0.155 0.000 1.003 389 T CB 1.103 69.913 68.868 -0.097 0.000 1.084 389 T HN 0.199 nan 8.240 nan 0.000 0.483 390 W N 0.078 121.303 121.300 -0.126 0.000 2.844 390 W HA 0.699 5.359 4.660 0.001 0.000 0.340 390 W C 0.570 177.022 176.519 -0.113 0.000 1.093 390 W CA -0.722 56.535 57.345 -0.147 0.000 1.212 390 W CB 1.860 31.189 29.460 -0.219 0.000 1.422 390 W HN 1.167 nan 8.180 nan 0.000 0.515 391 G N 0.538 109.397 108.800 0.099 0.000 2.543 391 G HA2 0.249 4.209 3.960 0.001 0.000 0.290 391 G HA3 0.249 4.209 3.960 0.001 0.000 0.290 391 G C -0.386 174.552 174.900 0.062 0.000 1.310 391 G CA -0.640 44.493 45.100 0.056 0.000 1.025 391 G HN 0.384 nan 8.290 nan 0.000 0.502 392 D N -0.161 120.269 120.400 0.049 0.000 2.382 392 D HA 0.129 4.770 4.640 0.001 0.000 0.240 392 D C 0.603 176.948 176.300 0.074 0.000 1.146 392 D CA 0.357 54.386 54.000 0.049 0.000 0.897 392 D CB 0.784 41.611 40.800 0.046 0.000 1.197 392 D HN 0.160 nan 8.370 nan 0.000 0.432 393 R N 0.205 120.753 120.500 0.080 0.000 2.522 393 R HA 0.218 4.559 4.340 0.001 0.000 0.284 393 R C -0.463 175.913 176.300 0.126 0.000 1.032 393 R CA -0.055 56.124 56.100 0.132 0.000 1.049 393 R CB 0.410 30.808 30.300 0.163 0.000 0.956 393 R HN 0.105 nan 8.270 nan 0.000 0.422 394 V N 3.244 123.249 119.914 0.151 0.000 2.384 394 V HA 0.190 4.311 4.120 0.001 0.000 0.287 394 V C -0.065 176.081 176.094 0.086 0.000 1.020 394 V CA -0.616 61.772 62.300 0.146 0.000 0.850 394 V CB 1.980 33.942 31.823 0.233 0.000 0.987 394 V HN 0.774 nan 8.190 nan 0.000 0.436 395 T N 6.528 121.112 114.554 0.050 0.000 2.743 395 T HA 0.445 4.795 4.350 0.001 0.000 0.293 395 T C 1.306 175.968 174.700 -0.064 0.000 0.945 395 T CA -0.124 61.965 62.100 -0.019 0.000 1.030 395 T CB 1.026 69.892 68.868 -0.003 0.000 0.912 395 T HN 0.417 nan 8.240 nan 0.000 0.483 396 I N 1.940 122.374 120.570 -0.227 0.000 2.235 396 I HA 0.019 4.190 4.170 0.001 0.000 0.241 396 I C 0.826 176.933 176.117 -0.017 0.000 1.085 396 I CA 0.857 61.965 61.300 -0.319 0.000 1.378 396 I CB 0.231 37.793 38.000 -0.730 0.000 1.076 396 I HN 0.506 nan 8.210 nan 0.000 0.415 397 T N 0.821 115.330 114.554 -0.076 0.000 2.993 397 T HA 0.311 4.661 4.350 0.001 0.000 0.312 397 T C -0.899 173.814 174.700 0.021 0.000 1.115 397 T CA -0.568 61.577 62.100 0.074 0.000 1.027 397 T CB 1.942 70.871 68.868 0.102 0.000 1.116 397 T HN -0.008 nan 8.240 nan 0.000 0.464 398 N N 3.036 121.797 118.700 0.101 0.000 2.664 398 N HA 0.254 4.995 4.740 0.001 0.000 0.268 398 N C -0.960 174.630 175.510 0.134 0.000 1.222 398 N CA -0.371 52.720 53.050 0.069 0.000 0.805 398 N CB 0.751 39.253 38.487 0.025 0.000 1.399 398 N HN 0.558 nan 8.380 nan 0.000 0.547 399 L N 2.874 124.197 121.223 0.168 0.000 2.453 399 L HA 0.243 4.584 4.340 0.001 0.000 0.272 399 L C 1.485 178.479 176.870 0.207 0.000 1.182 399 L CA -0.391 54.588 54.840 0.232 0.000 0.858 399 L CB 0.328 42.535 42.059 0.245 0.000 1.120 399 L HN 0.356 nan 8.230 nan 0.000 0.474 400 R N 1.527 122.172 120.500 0.241 0.000 2.643 400 R HA 0.128 4.469 4.340 0.001 0.000 0.270 400 R C -0.571 175.900 176.300 0.286 0.000 1.061 400 R CA -0.830 55.406 56.100 0.227 0.000 1.107 400 R CB 0.324 30.762 30.300 0.229 0.000 0.999 400 R HN 0.632 nan 8.270 nan 0.000 0.460 401 D N 1.457 121.956 120.400 0.166 0.000 2.358 401 D HA -0.076 4.564 4.640 0.001 0.000 0.244 401 D C -0.497 175.751 176.300 -0.086 0.000 1.163 401 D CA -0.553 53.491 54.000 0.074 0.000 0.945 401 D CB 0.429 41.233 40.800 0.008 0.000 1.152 401 D HN 0.579 nan 8.370 nan 0.000 0.451 402 N N 1.141 119.570 118.700 -0.452 0.000 2.402 402 N HA 0.077 4.818 4.740 0.001 0.000 0.252 402 N C -1.604 173.629 175.510 -0.461 0.000 1.118 402 N CA -1.910 50.467 53.050 -1.122 0.000 0.945 402 N CB 0.851 38.664 38.487 -1.125 0.000 1.147 402 N HN 0.202 nan 8.380 nan 0.000 0.495 403 P HA -0.106 nan 4.420 nan 0.000 0.225 403 P C 0.222 177.453 177.300 -0.114 0.000 1.148 403 P CA 1.049 64.076 63.100 -0.121 0.000 0.779 403 P CB 0.465 32.144 31.700 -0.036 0.000 0.780 404 K N -0.656 119.648 120.400 -0.160 0.000 2.358 404 K HA 0.287 4.608 4.320 0.001 0.000 0.197 404 K C 0.954 177.488 176.600 -0.109 0.000 1.025 404 K CA -0.340 55.883 56.287 -0.105 0.000 1.104 404 K CB 0.232 32.687 32.500 -0.074 0.000 0.855 404 K HN 0.047 nan 8.250 nan 0.000 0.531 405 A N 1.080 123.811 122.820 -0.148 0.000 2.511 405 A HA 0.116 4.437 4.320 0.001 0.000 0.242 405 A C 1.249 178.793 177.584 -0.066 0.000 1.069 405 A CA 0.108 52.079 52.037 -0.110 0.000 0.763 405 A CB 0.318 19.246 19.000 -0.121 0.000 1.001 405 A HN 0.196 nan 8.150 nan 0.000 0.498 406 S N 0.538 116.208 115.700 -0.049 0.000 2.383 406 S HA -0.072 4.398 4.470 0.001 0.000 0.227 406 S C 0.637 175.222 174.600 -0.026 0.000 1.026 406 S CA 1.426 59.605 58.200 -0.035 0.000 0.981 406 S CB -0.052 63.129 63.200 -0.031 0.000 0.818 406 S HN 0.848 nan 8.310 nan 0.000 0.472 407 D N 0.810 121.196 120.400 -0.022 0.000 2.453 407 D HA 0.256 4.897 4.640 0.001 0.000 0.238 407 D C -1.877 174.430 176.300 0.012 0.000 1.088 407 D CA -2.386 51.612 54.000 -0.004 0.000 0.854 407 D CB 1.644 42.442 40.800 -0.003 0.000 1.076 407 D HN -0.009 nan 8.370 nan 0.000 0.533 408 P HA -0.096 nan 4.420 nan 0.000 0.222 408 P C 1.114 178.463 177.300 0.081 0.000 1.147 408 P CA 0.487 63.601 63.100 0.024 0.000 0.790 408 P CB 0.467 32.173 31.700 0.010 0.000 0.780 409 S N 0.105 115.885 115.700 0.133 0.000 2.474 409 S HA -0.042 4.429 4.470 0.001 0.000 0.235 409 S C 1.705 176.557 174.600 0.421 0.000 0.997 409 S CA 1.067 59.442 58.200 0.292 0.000 0.949 409 S CB -0.676 62.690 63.200 0.277 0.000 0.766 409 S HN 0.409 nan 8.310 nan 0.000 0.517 410 I N -3.297 117.410 120.570 0.228 0.000 3.994 410 I HA 0.491 4.662 4.170 0.001 0.000 0.323 410 I C 0.881 177.046 176.117 0.079 0.000 1.501 410 I CA -0.366 61.039 61.300 0.175 0.000 1.112 410 I CB 0.306 38.293 38.000 -0.021 0.000 1.254 410 I HN 0.035 nan 8.210 nan 0.000 0.495 411 G N 0.847 109.686 108.800 0.065 0.000 3.518 411 G HA2 0.358 4.319 3.960 0.001 0.000 0.273 411 G HA3 0.358 4.319 3.960 0.001 0.000 0.273 411 G C -0.046 174.843 174.900 -0.019 0.000 1.199 411 G CA 0.129 45.225 45.100 -0.006 0.000 0.899 411 G HN 0.342 nan 8.290 nan 0.000 0.533 412 S N -0.296 115.435 115.700 0.052 0.000 2.546 412 S HA 0.689 5.160 4.470 0.001 0.000 0.274 412 S C -3.088 171.597 174.600 0.142 0.000 1.121 412 S CA -1.164 57.086 58.200 0.084 0.000 0.887 412 S CB 2.403 65.646 63.200 0.072 0.000 1.094 412 S HN -0.094 nan 8.310 nan 0.000 0.474 413 P HA 0.223 nan 4.420 nan 0.000 0.269 413 P C -1.218 176.139 177.300 0.095 0.000 1.215 413 P CA -0.282 62.919 63.100 0.168 0.000 0.780 413 P CB 0.511 32.341 31.700 0.218 0.000 0.898 414 V N 3.393 123.352 119.914 0.074 0.000 2.628 414 V HA 0.451 4.572 4.120 0.001 0.000 0.306 414 V C -0.077 176.025 176.094 0.014 0.000 1.045 414 V CA -0.552 61.802 62.300 0.089 0.000 0.905 414 V CB 1.947 33.895 31.823 0.209 0.000 0.997 414 V HN 0.481 nan 8.190 nan 0.000 0.436 415 N N 3.193 121.897 118.700 0.007 0.000 2.258 415 N HA 0.751 5.492 4.740 0.001 0.000 0.299 415 N C -1.265 174.271 175.510 0.042 0.000 1.047 415 N CA -0.308 52.741 53.050 -0.001 0.000 0.814 415 N CB 2.899 41.350 38.487 -0.060 0.000 1.413 415 N HN 0.803 nan 8.380 nan 0.000 0.478 416 I N 0.730 121.368 120.570 0.113 0.000 2.828 416 I HA 0.212 4.383 4.170 0.001 0.000 0.295 416 I C -1.425 174.786 176.117 0.156 0.000 1.459 416 I CA -0.291 61.074 61.300 0.108 0.000 1.015 416 I CB 1.558 39.656 38.000 0.163 0.000 1.345 416 I HN 0.464 nan 8.210 nan 0.000 0.449 420 L N 4.404 125.776 121.223 0.248 0.000 2.334 420 L HA 0.957 5.297 4.340 0.001 0.000 0.272 420 L C -0.567 176.492 176.870 0.314 0.000 1.020 420 L CA -0.971 54.052 54.840 0.304 0.000 0.812 420 L CB 2.016 44.250 42.059 0.292 0.000 1.264 420 L HN 0.500 nan 8.230 nan 0.000 0.439 421 V N 1.964 122.103 119.914 0.375 0.000 3.106 421 V HA 0.272 4.393 4.120 0.001 0.000 0.280 421 V C -1.736 174.611 176.094 0.421 0.000 1.525 421 V CA -0.397 62.122 62.300 0.365 0.000 0.999 421 V CB 2.388 34.426 31.823 0.359 0.000 1.186 421 V HN 0.889 nan 8.190 nan 0.000 0.448 422 Q N 3.546 123.546 119.800 0.332 0.000 2.353 422 Q HA 0.406 4.747 4.340 0.001 0.000 0.268 422 Q C -1.201 174.974 176.000 0.291 0.000 1.045 422 Q CA -0.662 55.313 55.803 0.288 0.000 0.811 422 Q CB 1.903 30.749 28.738 0.179 0.000 1.305 422 Q HN 0.860 nan 8.270 nan 0.000 0.447 423 D N 5.378 125.973 120.400 0.326 0.000 2.339 423 D HA 0.081 4.721 4.640 0.001 0.000 0.256 423 D C -1.548 174.856 176.300 0.174 0.000 1.214 423 D CA -1.665 52.513 54.000 0.296 0.000 0.877 423 D CB 1.522 42.551 40.800 0.381 0.000 1.111 423 D HN 0.449 nan 8.370 nan 0.000 0.478 424 P HA -0.128 nan 4.420 nan 0.000 0.225 424 P C 0.909 178.248 177.300 0.065 0.000 1.148 424 P CA 0.913 64.073 63.100 0.100 0.000 0.779 424 P CB 0.614 32.374 31.700 0.100 0.000 0.780 425 E N 0.240 120.478 120.200 0.064 0.000 2.065 425 E HA -0.069 4.282 4.350 0.001 0.000 0.191 425 E C 2.007 178.571 176.600 -0.061 0.000 0.960 425 E CA 1.360 57.758 56.400 -0.003 0.000 0.824 425 E CB -0.239 29.450 29.700 -0.018 0.000 0.793 425 E HN 0.150 nan 8.360 nan 0.000 0.459 426 T N -1.258 113.237 114.554 -0.098 0.000 3.023 426 T HA 0.003 4.354 4.350 0.001 0.000 0.266 426 T C 0.821 175.483 174.700 -0.063 0.000 1.093 426 T CA 0.825 62.856 62.100 -0.116 0.000 1.129 426 T CB 0.074 68.857 68.868 -0.142 0.000 0.899 426 T HN 0.081 nan 8.240 nan 0.000 0.491 427 K N -0.411 119.978 120.400 -0.019 0.000 3.553 427 K HA -0.164 4.157 4.320 0.001 0.000 0.303 427 K C 0.359 176.923 176.600 -0.060 0.000 1.327 427 K CA 0.899 57.174 56.287 -0.019 0.000 0.983 427 K CB -1.947 30.531 32.500 -0.035 0.000 1.275 427 K HN 0.697 nan 8.250 nan 0.000 0.453 428 R N 1.392 121.833 120.500 -0.098 0.000 2.537 428 R HA 0.335 4.676 4.340 0.001 0.000 0.280 428 R C 0.079 176.177 176.300 -0.337 0.000 1.058 428 R CA 0.012 55.950 56.100 -0.270 0.000 1.057 428 R CB 0.356 30.415 30.300 -0.402 0.000 0.973 428 R HN 0.135 nan 8.270 nan 0.000 0.438 429 I N 5.209 125.557 120.570 -0.371 0.000 2.377 429 I HA 0.284 4.455 4.170 0.001 0.000 0.293 429 I C -0.755 175.252 176.117 -0.183 0.000 0.987 429 I CA -0.626 60.574 61.300 -0.167 0.000 1.185 429 I CB 1.159 39.115 38.000 -0.075 0.000 1.341 429 I HN 0.482 nan 8.210 nan 0.000 0.455 430 F N 3.514 123.697 119.950 0.389 0.000 2.480 430 F HA 0.468 4.996 4.527 0.001 0.000 0.329 430 F C 0.444 176.524 175.800 0.466 0.000 1.091 430 F CA -0.693 57.586 58.000 0.467 0.000 0.972 430 F CB 1.971 41.204 39.000 0.388 0.000 1.150 430 F HN 0.258 nan 8.300 nan 0.000 0.467 431 S N 4.005 120.092 115.700 0.645 0.000 2.659 431 S HA 0.708 5.179 4.470 0.001 0.000 0.312 431 S C -0.992 173.830 174.600 0.370 0.000 1.114 431 S CA -0.422 58.033 58.200 0.426 0.000 1.063 431 S CB 0.100 63.415 63.200 0.191 0.000 0.996 431 S HN 0.521 nan 8.310 nan 0.000 0.478 432 I N 6.385 127.090 120.570 0.225 0.000 2.406 432 I HA 0.539 4.710 4.170 0.001 0.000 0.290 432 I C -0.892 175.258 176.117 0.056 0.000 0.999 432 I CA -0.893 60.380 61.300 -0.044 0.000 1.124 432 I CB 1.383 39.265 38.000 -0.197 0.000 1.289 432 I HN 0.754 nan 8.210 nan 0.000 0.441 433 Y N 2.786 123.092 120.300 0.011 0.000 2.655 433 Y HA 0.607 5.158 4.550 0.001 0.000 0.336 433 Y C -0.949 174.916 175.900 -0.059 0.000 1.154 433 Y CA -1.497 56.602 58.100 -0.001 0.000 1.055 433 Y CB 0.401 38.867 38.460 0.010 0.000 1.295 433 Y HN 0.322 nan 8.280 nan 0.000 0.465 437 P HA 0.071 nan 4.420 nan 0.000 0.277 437 P C -0.589 176.835 177.300 0.207 0.000 1.276 437 P CA -0.325 62.884 63.100 0.182 0.000 0.788 437 P CB 0.692 32.542 31.700 0.250 0.000 1.114 438 E N -0.332 120.004 120.200 0.226 0.000 2.708 438 E HA 0.199 4.550 4.350 0.001 0.000 0.260 438 E C 0.364 177.026 176.600 0.104 0.000 0.937 438 E CA 0.885 57.386 56.400 0.168 0.000 0.953 438 E CB -0.497 29.304 29.700 0.168 0.000 0.915 438 E HN 0.713 nan 8.360 nan 0.000 0.487 439 G N 3.753 112.589 108.800 0.060 0.000 2.332 439 G HA2 -0.079 3.881 3.960 0.001 0.000 0.265 439 G HA3 -0.079 3.881 3.960 0.001 0.000 0.265 439 G C -0.795 174.042 174.900 -0.104 0.000 1.329 439 G CA -0.530 44.554 45.100 -0.027 0.000 0.949 439 G HN 0.441 nan 8.290 nan 0.000 0.476 440 K N 1.109 121.348 120.400 -0.268 0.000 2.684 440 K HA 0.414 4.735 4.320 0.001 0.000 0.215 440 K C 1.415 177.857 176.600 -0.263 0.000 1.073 440 K CA 0.550 56.523 56.287 -0.522 0.000 1.197 440 K CB 0.273 32.237 32.500 -0.894 0.000 0.955 440 K HN 1.447 nan 8.250 nan 0.000 0.473 441 G N 2.231 110.868 108.800 -0.272 0.000 2.634 441 G HA2 -0.384 3.576 3.960 0.001 0.000 0.309 441 G HA3 -0.384 3.576 3.960 0.001 0.000 0.309 441 G C 0.784 175.009 174.900 -1.125 0.000 1.265 441 G CA 0.366 44.954 45.100 -0.853 0.000 0.998 441 G HN 0.421 nan 8.290 nan 0.000 0.551 442 I N 0.142 120.039 120.570 -1.121 0.000 2.756 442 I HA 0.113 4.284 4.170 0.001 0.000 0.262 442 I C 1.788 177.572 176.117 -0.554 0.000 1.225 442 I CA 1.226 62.074 61.300 -0.753 0.000 1.472 442 I CB -0.146 37.354 38.000 -0.832 0.000 1.094 442 I HN 0.351 nan 8.210 nan 0.000 0.454 443 F N 0.458 120.277 119.950 -0.219 0.000 2.660 443 F HA 0.326 4.853 4.527 0.001 0.000 0.302 443 F C 1.105 176.762 175.800 -0.239 0.000 1.103 443 F CA -0.191 57.708 58.000 -0.167 0.000 1.340 443 F CB 0.325 39.247 39.000 -0.130 0.000 1.048 443 F HN 0.016 nan 8.300 nan 0.000 0.551 447 S N 0.659 116.324 115.700 -0.058 0.000 2.425 447 S HA 0.204 4.675 4.470 0.001 0.000 0.225 447 S C 0.111 174.686 174.600 -0.041 0.000 1.024 447 S CA 0.722 58.890 58.200 -0.053 0.000 0.951 447 S CB -0.219 62.962 63.200 -0.031 0.000 0.796 447 S HN 0.596 nan 8.310 nan 0.000 0.498 448 Q N 1.919 121.697 119.800 -0.037 0.000 2.293 448 Q HA 0.328 4.668 4.340 0.001 0.000 0.261 448 Q C -0.776 175.206 176.000 -0.030 0.000 0.960 448 Q CA -0.340 55.446 55.803 -0.028 0.000 0.882 448 Q CB 1.692 30.412 28.738 -0.029 0.000 1.275 448 Q HN 0.347 nan 8.270 nan 0.000 0.445 449 K N 1.919 122.311 120.400 -0.014 0.000 2.382 449 K HA 0.077 4.397 4.320 0.001 0.000 0.275 449 K C -0.632 175.961 176.600 -0.012 0.000 1.009 449 K CA 0.334 56.617 56.287 -0.007 0.000 0.970 449 K CB 0.587 33.096 32.500 0.016 0.000 0.934 449 K HN 0.493 nan 8.250 nan 0.000 0.479 450 E N 3.093 123.289 120.200 -0.006 0.000 2.218 450 E HA 0.089 4.439 4.350 0.001 0.000 0.263 450 E C -1.109 175.554 176.600 0.105 0.000 0.879 450 E CA -0.774 55.627 56.400 0.001 0.000 0.762 450 E CB 1.465 31.121 29.700 -0.074 0.000 1.166 450 E HN 0.502 nan 8.360 nan 0.000 0.415 451 E N 1.498 121.806 120.200 0.179 0.000 2.465 451 E HA -0.020 4.331 4.350 0.001 0.000 0.260 451 E C 0.212 176.920 176.600 0.181 0.000 0.980 451 E CA 0.150 56.656 56.400 0.176 0.000 0.927 451 E CB 1.307 31.118 29.700 0.185 0.000 0.934 451 E HN 0.660 nan 8.360 nan 0.000 0.459 452 A N 3.980 126.833 122.820 0.055 0.000 2.140 452 A HA 0.115 4.436 4.320 0.001 0.000 0.209 452 A C -0.135 177.125 177.584 -0.540 0.000 1.181 452 A CA 0.544 52.472 52.037 -0.182 0.000 0.824 452 A CB 0.312 19.154 19.000 -0.263 0.000 0.879 452 A HN 0.519 nan 8.150 nan 0.000 0.480 453 Y N -1.463 118.907 120.300 0.116 0.000 2.609 453 Y HA 0.645 5.196 4.550 0.001 0.000 0.342 453 Y C -0.198 175.740 175.900 0.063 0.000 1.058 453 Y CA -1.104 57.048 58.100 0.086 0.000 1.055 453 Y CB 1.677 40.176 38.460 0.065 0.000 1.292 453 Y HN 0.010 nan 8.280 nan 0.000 0.476 454 K N 1.593 122.131 120.400 0.229 0.000 2.513 454 K HA 0.397 4.718 4.320 0.001 0.000 0.251 454 K C -1.713 174.956 176.600 0.115 0.000 0.939 454 K CA -0.881 55.492 56.287 0.144 0.000 0.793 454 K CB 1.747 34.314 32.500 0.111 0.000 1.241 454 K HN 0.663 nan 8.250 nan 0.000 0.431 455 K N 5.238 125.673 120.400 0.059 0.000 2.248 455 K HA 0.365 4.686 4.320 0.001 0.000 0.281 455 K C -0.978 175.634 176.600 0.019 0.000 1.054 455 K CA -0.420 55.864 56.287 -0.006 0.000 0.903 455 K CB 0.617 33.105 32.500 -0.021 0.000 1.077 455 K HN 0.519 nan 8.250 nan 0.000 0.474 456 I N 4.162 124.740 120.570 0.014 0.000 2.411 456 I HA 0.075 4.246 4.170 0.001 0.000 0.284 456 I C -0.436 175.697 176.117 0.026 0.000 1.012 456 I CA -0.511 60.831 61.300 0.070 0.000 1.119 456 I CB 1.593 39.715 38.000 0.202 0.000 1.261 456 I HN 0.816 nan 8.210 nan 0.000 0.448 457 D N 5.431 125.839 120.400 0.013 0.000 2.708 457 D HA -0.204 4.437 4.640 0.001 0.000 0.236 457 D C 1.069 177.352 176.300 -0.028 0.000 1.146 457 D CA 1.714 55.715 54.000 0.001 0.000 0.662 457 D CB -0.654 40.156 40.800 0.016 0.000 1.059 457 D HN 1.101 nan 8.370 nan 0.000 0.428 458 G N -0.947 107.825 108.800 -0.048 0.000 2.199 458 G HA2 -0.295 3.665 3.960 0.001 0.000 0.254 458 G HA3 -0.295 3.665 3.960 0.001 0.000 0.254 458 G C 0.152 174.974 174.900 -0.130 0.000 0.982 458 G CA 0.520 45.578 45.100 -0.070 0.000 0.632 458 G HN 0.443 nan 8.290 nan 0.000 0.529 459 K N 1.236 121.513 120.400 -0.205 0.000 2.206 459 K HA 0.610 4.931 4.320 0.001 0.000 0.264 459 K C -0.354 175.909 176.600 -0.561 0.000 0.967 459 K CA -0.352 55.685 56.287 -0.417 0.000 0.844 459 K CB 1.616 33.766 32.500 -0.584 0.000 1.099 459 K HN 0.095 nan 8.250 nan 0.000 0.441 460 T N 3.410 117.678 114.554 -0.476 0.000 2.744 460 T HA 0.404 4.755 4.350 0.001 0.000 0.291 460 T C -0.642 173.851 174.700 -0.345 0.000 0.957 460 T CA -0.221 61.691 62.100 -0.312 0.000 1.002 460 T CB -0.021 68.733 68.868 -0.190 0.000 0.919 460 T HN 0.188 nan 8.240 nan 0.000 0.468 461 Y N 1.486 121.834 120.300 0.081 0.000 2.468 461 Y HA 0.433 4.984 4.550 0.001 0.000 0.342 461 Y C 0.470 176.478 175.900 0.180 0.000 1.021 461 Y CA -1.347 56.804 58.100 0.084 0.000 1.079 461 Y CB 1.460 39.916 38.460 -0.006 0.000 1.226 461 Y HN 0.518 nan 8.280 nan 0.000 0.460 462 Q N 2.487 122.487 119.800 0.333 0.000 2.327 462 Q HA 0.425 4.766 4.340 0.001 0.000 0.254 462 Q C -0.894 175.112 176.000 0.009 0.000 0.952 462 Q CA -0.214 55.669 55.803 0.132 0.000 0.884 462 Q CB 0.646 29.443 28.738 0.098 0.000 1.224 462 Q HN 0.687 nan 8.270 nan 0.000 0.422 463 I N 3.876 124.380 120.570 -0.111 0.000 2.612 463 I HA 0.233 4.403 4.170 0.001 0.000 0.295 463 I C -0.286 175.705 176.117 -0.210 0.000 1.011 463 I CA -0.499 60.699 61.300 -0.171 0.000 1.326 463 I CB 0.842 38.685 38.000 -0.263 0.000 1.427 463 I HN 0.544 nan 8.210 nan 0.000 0.537 464 L N 5.126 126.199 121.223 -0.251 0.000 2.408 464 L HA 0.458 4.799 4.340 0.001 0.000 0.268 464 L C -1.382 175.369 176.870 -0.198 0.000 0.986 464 L CA -0.739 54.005 54.840 -0.160 0.000 0.820 464 L CB 1.954 43.915 42.059 -0.164 0.000 1.303 464 L HN 0.394 nan 8.230 nan 0.000 0.411 465 Y N 1.646 122.040 120.300 0.157 0.000 2.387 465 Y HA 0.561 5.111 4.550 0.001 0.000 0.336 465 Y C -0.003 175.940 175.900 0.072 0.000 1.067 465 Y CA -0.618 57.570 58.100 0.147 0.000 1.114 465 Y CB 1.834 40.353 38.460 0.098 0.000 1.208 465 Y HN 0.402 nan 8.280 nan 0.000 0.458 466 R N 2.438 123.038 120.500 0.168 0.000 2.439 466 R HA 0.234 4.575 4.340 0.001 0.000 0.310 466 R C -0.695 175.599 176.300 -0.009 0.000 0.955 466 R CA -0.692 55.339 56.100 -0.116 0.000 0.853 466 R CB 1.058 31.157 30.300 -0.335 0.000 1.171 466 R HN 0.857 nan 8.270 nan 0.000 0.449 467 E N 2.330 122.497 120.200 -0.055 0.000 2.502 467 E HA 0.008 4.359 4.350 0.001 0.000 0.261 467 E C 0.534 177.128 176.600 -0.010 0.000 0.974 467 E CA 1.668 58.056 56.400 -0.020 0.000 0.936 467 E CB 0.375 30.051 29.700 -0.041 0.000 0.926 467 E HN 0.875 nan 8.360 nan 0.000 0.459 468 G N 3.698 112.508 108.800 0.017 0.000 2.217 468 G HA2 -0.283 3.678 3.960 0.001 0.000 0.246 468 G HA3 -0.283 3.678 3.960 0.001 0.000 0.246 468 G C -0.076 174.857 174.900 0.055 0.000 0.990 468 G CA 0.357 45.471 45.100 0.024 0.000 0.627 468 G HN 0.580 nan 8.290 nan 0.000 0.522 469 E N -0.290 119.965 120.200 0.091 0.000 2.187 469 E HA 0.498 4.849 4.350 0.001 0.000 0.268 469 E C 0.746 177.450 176.600 0.173 0.000 0.896 469 E CA -0.648 55.837 56.400 0.141 0.000 0.766 469 E CB 1.938 31.769 29.700 0.217 0.000 1.142 469 E HN 0.164 nan 8.360 nan 0.000 0.408 470 K N 2.228 122.715 120.400 0.144 0.000 2.186 470 K HA 0.043 4.363 4.320 0.001 0.000 0.202 470 K C 0.793 177.512 176.600 0.198 0.000 1.052 470 K CA 0.498 56.877 56.287 0.152 0.000 0.965 470 K CB 0.022 32.581 32.500 0.099 0.000 0.746 470 K HN 0.597 nan 8.250 nan 0.000 0.457 471 G N 0.478 109.372 108.800 0.158 0.000 2.614 471 G HA2 0.305 4.266 3.960 0.001 0.000 0.239 471 G HA3 0.305 4.266 3.960 0.001 0.000 0.239 471 G C -0.834 174.150 174.900 0.140 0.000 1.240 471 G CA -0.129 45.036 45.100 0.109 0.000 0.842 471 G HN 0.360 nan 8.290 nan 0.000 0.584 472 A N 1.198 124.042 122.820 0.039 0.000 2.252 472 A HA 0.619 4.940 4.320 0.001 0.000 0.309 472 A C -0.612 176.940 177.584 -0.054 0.000 1.285 472 A CA -0.562 51.443 52.037 -0.053 0.000 0.900 472 A CB 0.208 19.157 19.000 -0.086 0.000 1.157 472 A HN 0.562 nan 8.150 nan 0.000 0.536 473 Y N 1.129 121.345 120.300 -0.140 0.000 2.298 473 Y HA 0.480 5.031 4.550 0.001 0.000 0.329 473 Y C 1.439 177.243 175.900 -0.160 0.000 1.293 473 Y CA 0.538 58.566 58.100 -0.119 0.000 1.388 473 Y CB 1.249 39.609 38.460 -0.166 0.000 1.309 473 Y HN 0.719 nan 8.280 nan 0.000 0.544 474 T N -0.874 113.684 114.554 0.007 0.000 2.909 474 T HA 0.644 4.995 4.350 0.001 0.000 0.299 474 T C -0.894 173.741 174.700 -0.107 0.000 1.073 474 T CA -0.842 61.220 62.100 -0.063 0.000 0.999 474 T CB 1.026 69.827 68.868 -0.111 0.000 1.098 474 T HN 0.415 nan 8.240 nan 0.000 0.477 475 I N 3.027 123.544 120.570 -0.089 0.000 2.291 475 I HA 0.375 4.546 4.170 0.001 0.000 0.290 475 I C 0.961 176.991 176.117 -0.145 0.000 1.050 475 I CA -0.714 60.537 61.300 -0.081 0.000 1.245 475 I CB 0.576 38.561 38.000 -0.025 0.000 1.405 475 I HN 0.488 nan 8.210 nan 0.000 0.478 476 R N 3.499 123.833 120.500 -0.277 0.000 2.936 476 R HA 0.444 4.785 4.340 0.001 0.000 0.218 476 R C -0.356 175.887 176.300 -0.095 0.000 1.528 476 R CA -1.133 54.683 56.100 -0.474 0.000 1.005 476 R CB 0.389 30.096 30.300 -0.989 0.000 2.099 476 R HN 0.328 nan 8.270 nan 0.000 0.527 477 E N 2.063 122.231 120.200 -0.053 0.000 2.568 477 E HA -0.088 4.263 4.350 0.001 0.000 0.262 477 E C -0.089 176.528 176.600 0.029 0.000 0.961 477 E CA 0.649 57.067 56.400 0.031 0.000 0.945 477 E CB -0.063 29.659 29.700 0.035 0.000 0.924 477 E HN 0.471 nan 8.360 nan 0.000 0.467 478 N N 1.741 120.457 118.700 0.026 0.000 2.863 478 N HA -0.253 4.487 4.740 0.001 0.000 0.245 478 N C 0.835 176.349 175.510 0.007 0.000 1.001 478 N CA 1.297 54.355 53.050 0.014 0.000 0.901 478 N CB -1.316 37.180 38.487 0.015 0.000 1.124 478 N HN 0.811 nan 8.380 nan 0.000 0.582 479 G N -1.534 107.272 108.800 0.011 0.000 2.176 479 G HA2 -0.326 3.635 3.960 0.001 0.000 0.253 479 G HA3 -0.326 3.635 3.960 0.001 0.000 0.253 479 G C 0.195 175.102 174.900 0.011 0.000 0.979 479 G CA 0.699 45.800 45.100 0.002 0.000 0.641 479 G HN 0.486 nan 8.290 nan 0.000 0.530 480 T N 1.174 115.754 114.554 0.044 0.000 2.902 480 T HA 0.389 4.739 4.350 0.001 0.000 0.301 480 T C 0.756 175.526 174.700 0.117 0.000 1.012 480 T CA 0.118 62.266 62.100 0.079 0.000 1.151 480 T CB 2.002 70.955 68.868 0.142 0.000 0.946 480 T HN 0.444 nan 8.240 nan 0.000 0.542 481 V N 4.895 124.833 119.914 0.040 0.000 2.461 481 V HA 0.241 4.362 4.120 0.001 0.000 0.275 481 V C -0.470 175.670 176.094 0.076 0.000 1.047 481 V CA -0.484 61.810 62.300 -0.010 0.000 0.955 481 V CB -0.117 31.555 31.823 -0.251 0.000 0.988 481 V HN 0.685 nan 8.190 nan 0.000 0.471 482 Y N 2.486 122.726 120.300 -0.099 0.000 2.420 482 Y HA 0.473 5.024 4.550 0.001 0.000 0.334 482 Y C 1.085 176.923 175.900 -0.104 0.000 1.094 482 Y CA -0.866 57.181 58.100 -0.088 0.000 1.126 482 Y CB 1.697 40.060 38.460 -0.161 0.000 1.217 482 Y HN 0.778 nan 8.280 nan 0.000 0.462 483 T N -0.236 114.276 114.554 -0.070 0.000 2.813 483 T HA 0.130 4.481 4.350 0.001 0.000 0.297 483 T C -1.964 172.489 174.700 -0.413 0.000 1.036 483 T CA -1.426 60.400 62.100 -0.458 0.000 1.044 483 T CB 0.919 69.627 68.868 -0.267 0.000 0.993 483 T HN 0.365 nan 8.240 nan 0.000 0.535 484 P HA -0.081 nan 4.420 nan 0.000 0.218 484 P C 0.782 178.001 177.300 -0.134 0.000 1.148 484 P CA 1.291 64.222 63.100 -0.282 0.000 0.822 484 P CB -0.181 31.372 31.700 -0.245 0.000 0.784 485 D N -2.294 118.035 120.400 -0.120 0.000 2.319 485 D HA 0.171 4.812 4.640 0.001 0.000 0.230 485 D C 1.081 177.372 176.300 -0.015 0.000 1.094 485 D CA 0.272 54.242 54.000 -0.050 0.000 0.856 485 D CB -1.054 39.722 40.800 -0.039 0.000 0.915 485 D HN 0.150 nan 8.370 nan 0.000 0.517 486 G N 0.145 108.945 108.800 0.000 0.000 2.149 486 G HA2 -0.232 3.728 3.960 0.001 0.000 0.235 486 G HA3 -0.232 3.728 3.960 0.001 0.000 0.235 486 G C -0.245 174.760 174.900 0.175 0.000 1.018 486 G CA -0.317 44.842 45.100 0.100 0.000 0.728 486 G HN 0.261 nan 8.290 nan 0.000 0.508 487 K N 0.219 120.650 120.400 0.051 0.000 2.206 487 K HA 0.750 5.071 4.320 0.001 0.000 0.264 487 K C 0.542 176.932 176.600 -0.349 0.000 0.967 487 K CA -0.029 56.213 56.287 -0.075 0.000 0.844 487 K CB 1.873 34.335 32.500 -0.063 0.000 1.099 487 K HN 0.692 nan 8.250 nan 0.000 0.441 488 A N 2.249 124.658 122.820 -0.685 0.000 2.477 488 A HA 0.314 4.635 4.320 0.001 0.000 0.246 488 A C 0.681 178.027 177.584 -0.397 0.000 1.078 488 A CA 0.047 51.469 52.037 -1.025 0.000 0.770 488 A CB -0.147 18.320 19.000 -0.889 0.000 1.011 488 A HN 0.791 nan 8.150 nan 0.000 0.494 489 T N -1.406 112.994 114.554 -0.256 0.000 2.870 489 T HA 0.445 4.796 4.350 0.001 0.000 0.277 489 T C 0.327 174.998 174.700 -0.048 0.000 1.000 489 T CA 0.267 62.352 62.100 -0.024 0.000 0.982 489 T CB 1.212 70.217 68.868 0.229 0.000 1.249 489 T HN 0.430 nan 8.240 nan 0.000 0.589 490 D N -1.658 118.706 120.400 -0.060 0.000 2.339 490 D HA 0.144 4.785 4.640 0.001 0.000 0.217 490 D C -0.646 175.524 176.300 -0.216 0.000 1.050 490 D CA -0.188 53.709 54.000 -0.171 0.000 0.856 490 D CB -0.259 40.394 40.800 -0.245 0.000 0.922 490 D HN 0.484 nan 8.370 nan 0.000 0.518 491 Y N 0.500 120.813 120.300 0.021 0.000 2.320 491 Y HA 0.471 5.022 4.550 0.001 0.000 0.324 491 Y C 0.781 176.670 175.900 -0.017 0.000 1.190 491 Y CA -0.577 57.544 58.100 0.035 0.000 1.215 491 Y CB 1.084 39.582 38.460 0.064 0.000 1.221 491 Y HN -0.295 nan 8.280 nan 0.000 0.486 492 R N 1.188 121.795 120.500 0.179 0.000 2.651 492 R HA 0.745 5.086 4.340 0.001 0.000 0.278 492 R C -2.304 174.056 176.300 0.101 0.000 1.010 492 R CA -0.686 55.467 56.100 0.088 0.000 0.896 492 R CB 1.667 31.992 30.300 0.042 0.000 1.211 492 R HN 0.562 nan 8.270 nan 0.000 0.456 493 V N 3.568 123.500 119.914 0.030 0.000 2.547 493 V HA 0.315 4.436 4.120 0.001 0.000 0.299 493 V C -0.101 176.000 176.094 0.012 0.000 1.040 493 V CA -0.851 61.455 62.300 0.011 0.000 0.913 493 V CB 1.907 33.694 31.823 -0.058 0.000 0.992 493 V HN 0.549 nan 8.190 nan 0.000 0.449 494 V N 5.856 125.790 119.914 0.034 0.000 2.364 494 V HA 0.029 4.150 4.120 0.001 0.000 0.252 494 V C 1.070 177.165 176.094 0.002 0.000 1.075 494 V CA 0.527 62.841 62.300 0.023 0.000 1.033 494 V CB 0.874 32.744 31.823 0.079 0.000 1.116 494 V HN 0.845 nan 8.190 nan 0.000 0.488 495 V N 0.174 120.081 119.914 -0.012 0.000 3.354 495 V HA 0.288 4.409 4.120 0.001 0.000 0.258 495 V C 0.477 176.549 176.094 -0.036 0.000 1.159 495 V CA 0.641 62.926 62.300 -0.025 0.000 1.125 495 V CB 0.115 31.927 31.823 -0.018 0.000 0.774 495 V HN 0.679 nan 8.190 nan 0.000 0.464 496 D N 2.984 123.375 120.400 -0.015 0.000 2.517 496 D HA 0.349 4.989 4.640 0.001 0.000 0.301 496 D C -2.618 173.708 176.300 0.044 0.000 1.202 496 D CA -1.096 52.901 54.000 -0.007 0.000 0.910 496 D CB 1.163 41.962 40.800 -0.002 0.000 1.021 496 D HN 0.405 nan 8.370 nan 0.000 0.499 497 P HA -0.020 nan 4.420 nan 0.000 0.267 497 P C 0.794 178.270 177.300 0.293 0.000 1.200 497 P CA -0.149 63.072 63.100 0.200 0.000 0.772 497 P CB 1.594 33.463 31.700 0.282 0.000 0.855 498 V N -1.455 118.575 119.914 0.193 0.000 3.382 498 V HA 0.279 4.399 4.120 0.001 0.000 0.296 498 V C 0.632 176.732 176.094 0.010 0.000 1.529 498 V CA 0.032 62.405 62.300 0.121 0.000 1.048 498 V CB -0.469 31.397 31.823 0.072 0.000 0.878 498 V HN 0.245 nan 8.190 nan 0.000 0.442 499 K N 1.702 122.108 120.400 0.010 0.000 2.107 499 K HA 0.440 4.761 4.320 0.001 0.000 0.251 499 K C -2.560 173.935 176.600 -0.174 0.000 1.012 499 K CA -1.746 54.517 56.287 -0.040 0.000 0.920 499 K CB 0.322 32.836 32.500 0.023 0.000 1.033 499 K HN 0.139 nan 8.250 nan 0.000 0.478 500 P HA -0.095 nan 4.420 nan 0.000 0.265 500 P C -0.388 176.807 177.300 -0.175 0.000 1.193 500 P CA 0.796 63.789 63.100 -0.178 0.000 0.765 500 P CB 0.599 32.252 31.700 -0.077 0.000 0.823 501 A N 3.535 126.207 122.820 -0.247 0.000 3.153 501 A HA -0.285 4.036 4.320 0.001 0.000 0.265 501 A C 0.592 178.202 177.584 0.043 0.000 1.212 501 A CA 1.072 53.058 52.037 -0.085 0.000 1.018 501 A CB -2.977 16.021 19.000 -0.003 0.000 1.130 501 A HN 0.629 nan 8.150 nan 0.000 0.873 502 Y N -1.573 118.773 120.300 0.078 0.000 3.491 502 Y HA -0.296 4.254 4.550 0.001 0.000 0.215 502 Y C 1.617 177.590 175.900 0.121 0.000 1.219 502 Y CA 1.409 59.562 58.100 0.089 0.000 1.485 502 Y CB -2.515 35.997 38.460 0.086 0.000 1.450 502 Y HN 1.290 nan 8.280 nan 0.000 0.603 503 S N -0.811 114.991 115.700 0.171 0.000 2.507 503 S HA -0.151 4.319 4.470 0.001 0.000 0.235 503 S C 1.346 176.056 174.600 0.184 0.000 0.988 503 S CA 1.051 59.355 58.200 0.174 0.000 0.944 503 S CB -0.036 63.233 63.200 0.116 0.000 0.762 503 S HN 0.672 nan 8.310 nan 0.000 0.526 504 D N 0.516 121.023 120.400 0.177 0.000 2.349 504 D HA 0.072 4.713 4.640 0.001 0.000 0.214 504 D C 0.458 176.853 176.300 0.158 0.000 1.063 504 D CA -0.192 53.901 54.000 0.156 0.000 0.847 504 D CB -0.315 40.572 40.800 0.146 0.000 0.933 504 D HN 0.420 nan 8.370 nan 0.000 0.513 505 K N 0.605 121.135 120.400 0.217 0.000 2.451 505 K HA 0.233 4.553 4.320 0.001 0.000 0.280 505 K C 1.049 177.739 176.600 0.150 0.000 1.020 505 K CA 1.105 57.516 56.287 0.206 0.000 1.008 505 K CB 0.135 32.798 32.500 0.273 0.000 0.917 505 K HN 0.167 nan 8.250 nan 0.000 0.478 506 G N 3.005 111.766 108.800 -0.065 0.000 2.199 506 G HA2 -0.219 3.742 3.960 0.001 0.000 0.254 506 G HA3 -0.219 3.742 3.960 0.001 0.000 0.254 506 G C -0.343 174.342 174.900 -0.359 0.000 0.982 506 G CA 0.126 44.934 45.100 -0.486 0.000 0.632 506 G HN 0.739 nan 8.290 nan 0.000 0.529 507 D N 0.575 120.891 120.400 -0.140 0.000 2.488 507 D HA 0.314 4.955 4.640 0.001 0.000 0.238 507 D C 0.480 176.766 176.300 -0.024 0.000 1.138 507 D CA 0.122 54.063 54.000 -0.099 0.000 0.873 507 D CB 0.897 41.743 40.800 0.077 0.000 1.183 507 D HN 0.181 nan 8.370 nan 0.000 0.458 508 L N 4.257 125.418 121.223 -0.104 0.000 2.287 508 L HA 0.320 4.660 4.340 0.001 0.000 0.287 508 L C -1.272 175.603 176.870 0.009 0.000 1.022 508 L CA -0.493 54.355 54.840 0.014 0.000 0.814 508 L CB 0.135 42.194 42.059 0.000 0.000 1.217 508 L HN 0.323 nan 8.230 nan 0.000 0.420 509 Y N 4.162 124.505 120.300 0.071 0.000 2.528 509 Y HA 0.452 5.002 4.550 0.001 0.000 0.335 509 Y C 0.418 176.379 175.900 0.101 0.000 1.093 509 Y CA -0.659 57.482 58.100 0.068 0.000 1.134 509 Y CB 1.444 39.917 38.460 0.021 0.000 1.253 509 Y HN 0.347 nan 8.280 nan 0.000 0.478 510 K N 1.716 122.219 120.400 0.172 0.000 2.592 510 K HA 0.428 4.749 4.320 0.001 0.000 0.212 510 K C 0.309 176.897 176.600 -0.020 0.000 1.013 510 K CA 0.525 56.772 56.287 -0.066 0.000 1.034 510 K CB 0.412 32.845 32.500 -0.112 0.000 1.292 510 K HN 0.965 nan 8.250 nan 0.000 0.521 511 G N 3.959 112.750 108.800 -0.015 0.000 2.609 511 G HA2 -0.375 3.586 3.960 0.001 0.000 0.288 511 G HA3 -0.375 3.586 3.960 0.001 0.000 0.288 511 G C 0.347 175.281 174.900 0.058 0.000 1.211 511 G CA 0.406 45.501 45.100 -0.008 0.000 0.963 511 G HN 0.611 nan 8.290 nan 0.000 0.541 512 N N 0.801 119.548 118.700 0.078 0.000 2.205 512 N HA 0.153 4.893 4.740 0.001 0.000 0.201 512 N C 0.499 176.166 175.510 0.262 0.000 1.128 512 N CA 0.326 53.447 53.050 0.118 0.000 0.867 512 N CB 0.640 39.156 38.487 0.048 0.000 0.996 512 N HN 0.578 nan 8.380 nan 0.000 0.503 513 Q N 1.481 121.418 119.800 0.228 0.000 2.278 513 Q HA 0.242 4.583 4.340 0.001 0.000 0.257 513 Q C -1.087 174.891 176.000 -0.038 0.000 0.928 513 Q CA -0.786 55.091 55.803 0.123 0.000 0.932 513 Q CB 1.918 30.680 28.738 0.040 0.000 1.221 513 Q HN 0.273 nan 8.270 nan 0.000 0.434 514 L N 5.209 126.243 121.223 -0.314 0.000 2.361 514 L HA 0.135 4.476 4.340 0.001 0.000 0.278 514 L C 0.103 176.769 176.870 -0.339 0.000 1.113 514 L CA 0.713 55.069 54.840 -0.806 0.000 0.849 514 L CB 0.246 41.919 42.059 -0.642 0.000 1.155 514 L HN 0.799 nan 8.230 nan 0.000 0.452 515 L N 4.600 125.658 121.223 -0.276 0.000 2.388 515 L HA 0.521 4.861 4.340 0.001 0.000 0.209 515 L C 1.117 177.947 176.870 -0.067 0.000 1.061 515 L CA 0.502 55.285 54.840 -0.094 0.000 0.834 515 L CB -0.102 41.963 42.059 0.011 0.000 1.029 515 L HN 0.844 nan 8.230 nan 0.000 0.473 516 G N -0.698 108.031 108.800 -0.119 0.000 2.512 516 G HA2 0.155 4.115 3.960 0.001 0.000 0.186 516 G HA3 0.155 4.115 3.960 0.001 0.000 0.186 516 G C -1.961 172.748 174.900 -0.318 0.000 1.189 516 G CA -0.446 44.597 45.100 -0.096 0.000 0.994 516 G HN 0.060 nan 8.290 nan 0.000 0.506 517 N N -0.690 117.666 118.700 -0.574 0.000 2.324 517 N HA 0.382 5.123 4.740 0.001 0.000 0.285 517 N C 1.141 176.300 175.510 -0.585 0.000 1.076 517 N CA -0.477 52.076 53.050 -0.829 0.000 0.864 517 N CB 1.838 39.335 38.487 -1.651 0.000 1.632 517 N HN 0.683 nan 8.380 nan 0.000 0.478 518 I N -0.159 120.119 120.570 -0.486 0.000 3.083 518 I HA -0.056 4.114 4.170 0.001 0.000 0.273 518 I C 0.091 176.132 176.117 -0.127 0.000 1.297 518 I CA 0.928 62.054 61.300 -0.289 0.000 1.452 518 I CB -0.310 37.507 38.000 -0.305 0.000 1.078 518 I HN 0.588 nan 8.210 nan 0.000 0.484 519 Y N 0.277 120.540 120.300 -0.061 0.000 2.462 519 Y HA 0.336 4.887 4.550 0.001 0.000 0.261 519 Y C 0.923 176.993 175.900 0.283 0.000 1.146 519 Y CA -0.781 57.372 58.100 0.087 0.000 1.283 519 Y CB 0.083 38.602 38.460 0.098 0.000 1.090 519 Y HN 0.007 nan 8.280 nan 0.000 0.526 520 F N 1.185 121.236 119.950 0.168 0.000 2.412 520 F HA 0.080 4.608 4.527 0.001 0.000 0.348 520 F C 1.277 177.130 175.800 0.090 0.000 1.102 520 F CA -0.208 57.858 58.000 0.110 0.000 1.196 520 F CB 1.366 40.404 39.000 0.063 0.000 1.144 520 F HN -0.033 nan 8.300 nan 0.000 0.541 521 T N -2.643 112.059 114.554 0.247 0.000 2.975 521 T HA 0.101 4.451 4.350 0.001 0.000 0.257 521 T C 0.315 175.063 174.700 0.080 0.000 1.003 521 T CA 0.110 62.298 62.100 0.146 0.000 0.932 521 T CB 0.161 69.101 68.868 0.120 0.000 1.087 521 T HN 0.613 nan 8.240 nan 0.000 0.512 522 T N -0.279 114.308 114.554 0.054 0.000 2.906 522 T HA 0.481 4.832 4.350 0.001 0.000 0.295 522 T C -0.333 174.366 174.700 -0.002 0.000 1.075 522 T CA -0.663 61.444 62.100 0.010 0.000 1.005 522 T CB 0.947 69.804 68.868 -0.018 0.000 1.136 522 T HN 0.257 nan 8.240 nan 0.000 0.498 523 N N 0.829 119.524 118.700 -0.008 0.000 2.701 523 N HA -0.177 4.564 4.740 0.001 0.000 0.252 523 N C -0.538 174.979 175.510 0.012 0.000 1.002 523 N CA 0.321 53.364 53.050 -0.012 0.000 0.758 523 N CB -0.938 37.529 38.487 -0.033 0.000 0.937 523 N HN 0.608 nan 8.380 nan 0.000 0.538 524 K N 0.068 120.491 120.400 0.039 0.000 2.355 524 K HA 0.060 4.381 4.320 0.001 0.000 0.270 524 K C 1.547 178.177 176.600 0.049 0.000 1.003 524 K CA 0.772 57.109 56.287 0.084 0.000 0.957 524 K CB 0.462 33.005 32.500 0.072 0.000 0.939 524 K HN 0.288 nan 8.250 nan 0.000 0.482 525 T N -3.050 111.550 114.554 0.077 0.000 3.044 525 T HA 0.034 4.385 4.350 0.001 0.000 0.260 525 T C 0.623 175.326 174.700 0.006 0.000 1.019 525 T CA -0.382 61.740 62.100 0.037 0.000 0.921 525 T CB 0.147 69.048 68.868 0.055 0.000 1.053 525 T HN 0.485 nan 8.240 nan 0.000 0.533 526 S N 0.949 116.643 115.700 -0.011 0.000 2.689 526 S HA 0.661 5.131 4.470 0.001 0.000 0.306 526 S C -2.529 171.951 174.600 -0.200 0.000 1.104 526 S CA -1.367 56.793 58.200 -0.067 0.000 0.973 526 S CB 1.895 65.076 63.200 -0.032 0.000 1.121 526 S HN -0.088 nan 8.310 nan 0.000 0.523 527 P HA 0.305 nan 4.420 nan 0.000 0.240 527 P C -0.748 175.990 177.300 -0.937 0.000 1.190 527 P CA 0.405 63.019 63.100 -0.810 0.000 0.781 527 P CB -0.059 30.871 31.700 -1.282 0.000 0.931 528 F N 0.652 120.450 119.950 -0.254 0.000 2.538 528 F HA 0.576 5.103 4.527 0.001 0.000 0.325 528 F C 0.961 176.697 175.800 -0.106 0.000 1.066 528 F CA -1.085 56.784 58.000 -0.219 0.000 0.946 528 F CB 1.609 40.426 39.000 -0.305 0.000 1.199 528 F HN -0.329 nan 8.300 nan 0.000 0.473 529 R N 1.942 122.547 120.500 0.175 0.000 2.707 529 R HA 0.778 5.118 4.340 0.001 0.000 0.272 529 R C -1.252 175.173 176.300 0.208 0.000 1.011 529 R CA -0.982 55.215 56.100 0.161 0.000 0.893 529 R CB 1.725 32.126 30.300 0.169 0.000 1.233 529 R HN 0.767 nan 8.270 nan 0.000 0.464 530 I N -0.177 120.516 120.570 0.205 0.000 3.156 530 I HA 0.603 4.774 4.170 0.001 0.000 0.306 530 I C 0.420 176.745 176.117 0.347 0.000 1.048 530 I CA -0.967 60.466 61.300 0.221 0.000 1.207 530 I CB 0.758 38.871 38.000 0.188 0.000 1.456 530 I HN 0.785 nan 8.210 nan 0.000 0.616 531 A N 2.113 125.167 122.820 0.389 0.000 2.462 531 A HA 0.199 4.520 4.320 0.001 0.000 0.243 531 A C 0.149 177.916 177.584 0.305 0.000 1.076 531 A CA -0.372 51.896 52.037 0.385 0.000 0.773 531 A CB -0.113 19.089 19.000 0.336 0.000 1.010 531 A HN 0.728 nan 8.150 nan 0.000 0.493 532 K N 2.081 122.589 120.400 0.179 0.000 2.171 532 K HA 0.221 4.541 4.320 0.001 0.000 0.274 532 K C -0.892 175.782 176.600 0.123 0.000 1.110 532 K CA 0.089 56.478 56.287 0.169 0.000 0.952 532 K CB 0.110 32.666 32.500 0.093 0.000 1.309 532 K HN 0.783 nan 8.250 nan 0.000 0.414 533 D N -0.153 120.326 120.400 0.132 0.000 2.867 533 D HA 0.197 4.838 4.640 0.001 0.000 0.308 533 D C -1.273 174.932 176.300 -0.158 0.000 1.202 533 D CA -0.522 53.423 54.000 -0.093 0.000 1.035 533 D CB 1.639 42.229 40.800 -0.350 0.000 1.427 533 D HN 0.140 nan 8.370 nan 0.000 0.570 534 S N -0.168 115.295 115.700 -0.394 0.000 2.451 534 S HA 0.658 5.129 4.470 0.001 0.000 0.301 534 S C -1.435 172.680 174.600 -0.808 0.000 1.116 534 S CA -0.412 57.449 58.200 -0.565 0.000 1.093 534 S CB -0.038 63.043 63.200 -0.199 0.000 1.017 534 S HN 0.308 nan 8.310 nan 0.000 0.482 535 Y N 2.415 122.351 120.300 -0.606 0.000 2.602 535 Y HA 0.714 5.264 4.550 0.001 0.000 0.342 535 Y C -0.571 175.060 175.900 -0.448 0.000 1.029 535 Y CA -1.170 56.695 58.100 -0.391 0.000 1.080 535 Y CB 1.498 39.770 38.460 -0.314 0.000 1.284 535 Y HN 0.544 nan 8.280 nan 0.000 0.485 536 L N 1.765 122.945 121.223 -0.071 0.000 2.349 536 L HA 0.525 4.865 4.340 0.001 0.000 0.278 536 L C -1.684 175.215 176.870 0.048 0.000 0.996 536 L CA -0.633 54.113 54.840 -0.157 0.000 0.825 536 L CB 0.629 42.553 42.059 -0.225 0.000 1.243 536 L HN 0.571 nan 8.230 nan 0.000 0.412 540 Y N -0.748 119.812 120.300 0.433 0.000 2.576 540 Y HA 0.903 5.453 4.550 0.001 0.000 0.346 540 Y C -0.430 175.384 175.900 -0.144 0.000 1.018 540 Y CA -1.098 57.093 58.100 0.151 0.000 1.050 540 Y CB 1.420 39.804 38.460 -0.126 0.000 1.280 540 Y HN 0.560 nan 8.280 nan 0.000 0.474 541 S N 0.700 116.171 115.700 -0.382 0.000 2.532 541 S HA 0.397 4.868 4.470 0.001 0.000 0.299 541 S C -0.882 173.530 174.600 -0.313 0.000 1.105 541 S CA -0.628 57.171 58.200 -0.667 0.000 1.018 541 S CB 0.940 63.221 63.200 -1.533 0.000 1.021 541 S HN 0.781 nan 8.310 nan 0.000 0.483 542 D N 2.292 122.586 120.400 -0.175 0.000 2.395 542 D HA 0.143 4.784 4.640 0.001 0.000 0.213 542 D C -0.236 175.988 176.300 -0.127 0.000 1.110 542 D CA 0.256 54.188 54.000 -0.114 0.000 0.835 542 D CB 0.500 41.283 40.800 -0.028 0.000 0.965 542 D HN 0.745 nan 8.370 nan 0.000 0.505 543 D N -0.218 120.074 120.400 -0.179 0.000 2.891 543 D HA 0.102 4.742 4.640 0.001 0.000 0.332 543 D C -0.020 176.196 176.300 -0.139 0.000 1.369 543 D CA -0.598 53.321 54.000 -0.134 0.000 0.827 543 D CB 0.121 40.858 40.800 -0.105 0.000 1.141 543 D HN -0.249 nan 8.370 nan 0.000 0.464 544 D N -0.006 120.306 120.400 -0.147 0.000 2.870 544 D HA -0.153 4.488 4.640 0.001 0.000 0.228 544 D C 1.307 177.551 176.300 -0.093 0.000 1.147 544 D CA 1.977 55.917 54.000 -0.100 0.000 0.757 544 D CB -1.214 39.553 40.800 -0.055 0.000 1.091 544 D HN 0.771 nan 8.370 nan 0.000 0.429 545 G N -0.989 107.665 108.800 -0.242 0.000 2.175 545 G HA2 -0.404 3.557 3.960 0.001 0.000 0.244 545 G HA3 -0.404 3.557 3.960 0.001 0.000 0.244 545 G C 1.135 176.035 174.900 -0.001 0.000 0.982 545 G CA 0.765 45.775 45.100 -0.151 0.000 0.641 545 G HN 0.545 nan 8.290 nan 0.000 0.527 546 K N 0.117 120.468 120.400 -0.082 0.000 2.062 546 K HA 0.122 4.443 4.320 0.001 0.000 0.205 546 K C 1.430 178.054 176.600 0.040 0.000 1.051 546 K CA 1.586 57.883 56.287 0.018 0.000 0.941 546 K CB -0.055 32.437 32.500 -0.012 0.000 0.719 546 K HN 0.672 nan 8.250 nan 0.000 0.440 547 T N -2.270 112.207 114.554 -0.128 0.000 2.906 547 T HA 0.514 4.865 4.350 0.001 0.000 0.295 547 T C -1.401 173.131 174.700 -0.279 0.000 1.061 547 T CA -0.997 61.086 62.100 -0.029 0.000 1.000 547 T CB 1.292 70.158 68.868 -0.004 0.000 1.103 547 T HN 0.103 nan 8.240 nan 0.000 0.486 548 W N 1.056 122.393 121.300 0.062 0.000 2.864 548 W HA 0.636 5.297 4.660 0.001 0.000 0.343 548 W C 0.535 177.058 176.519 0.007 0.000 1.109 548 W CA -0.747 56.615 57.345 0.027 0.000 1.192 548 W CB 1.834 31.349 29.460 0.091 0.000 1.426 548 W HN 1.006 nan 8.180 nan 0.000 0.529 549 S N 1.298 116.939 115.700 -0.099 0.000 2.608 549 S HA 0.721 5.191 4.470 0.001 0.000 0.261 549 S C 0.254 174.626 174.600 -0.381 0.000 1.314 549 S CA -0.591 57.404 58.200 -0.343 0.000 0.992 549 S CB 0.665 63.244 63.200 -1.036 0.000 0.935 549 S HN 0.733 nan 8.310 nan 0.000 0.564 550 A N 1.314 123.732 122.820 -0.669 0.000 2.386 550 A HA 0.565 4.886 4.320 0.001 0.000 0.248 550 A C -2.410 174.824 177.584 -0.584 0.000 1.082 550 A CA -1.536 49.788 52.037 -1.188 0.000 0.789 550 A CB -1.037 17.473 19.000 -0.816 0.000 1.025 550 A HN 0.702 nan 8.150 nan 0.000 0.490 551 P HA 0.118 nan 4.420 nan 0.000 0.268 551 P C -0.681 176.322 177.300 -0.494 0.000 1.204 551 P CA 0.143 63.012 63.100 -0.386 0.000 0.768 551 P CB 0.423 31.840 31.700 -0.472 0.000 0.842 552 Q N 2.147 121.732 119.800 -0.358 0.000 2.316 552 Q HA 0.210 4.550 4.340 0.001 0.000 0.264 552 Q C -0.919 174.854 176.000 -0.379 0.000 0.987 552 Q CA -0.732 54.898 55.803 -0.289 0.000 0.852 552 Q CB 1.046 29.749 28.738 -0.059 0.000 1.287 552 Q HN 0.292 nan 8.270 nan 0.000 0.448 553 D N 4.449 124.632 120.400 -0.362 0.000 2.374 553 D HA 0.079 4.720 4.640 0.001 0.000 0.240 553 D C 0.834 177.099 176.300 -0.059 0.000 1.229 553 D CA -0.197 53.697 54.000 -0.177 0.000 0.895 553 D CB 0.309 41.097 40.800 -0.021 0.000 1.046 553 D HN 0.662 nan 8.370 nan 0.000 0.498 554 I N 0.377 120.908 120.570 -0.066 0.000 3.793 554 I HA 0.035 4.205 4.170 0.001 0.000 0.315 554 I C 1.249 177.291 176.117 -0.125 0.000 1.275 554 I CA -0.271 60.959 61.300 -0.116 0.000 1.214 554 I CB -0.120 37.727 38.000 -0.254 0.000 1.018 554 I HN 0.042 nan 8.210 nan 0.000 0.439 555 T N 2.613 117.140 114.554 -0.045 0.000 2.653 555 T HA -0.081 4.270 4.350 0.001 0.000 0.268 555 T C -1.096 173.476 174.700 -0.213 0.000 1.035 555 T CA 1.193 63.255 62.100 -0.063 0.000 1.154 555 T CB -1.803 67.180 68.868 0.191 0.000 0.862 555 T HN 0.460 nan 8.240 nan 0.000 0.441 559 K N 2.342 122.629 120.400 -0.188 0.000 2.262 559 K HA 0.805 5.126 4.320 0.001 0.000 0.282 559 K C 0.445 176.899 176.600 -0.244 0.000 1.066 559 K CA 0.428 56.568 56.287 -0.246 0.000 0.901 559 K CB 1.373 33.732 32.500 -0.237 0.000 1.089 559 K HN 0.718 nan 8.250 nan 0.000 0.476 560 A N 3.445 126.051 122.820 -0.356 0.000 2.366 560 A HA 0.061 4.382 4.320 0.001 0.000 0.249 560 A C 0.506 177.889 177.584 -0.336 0.000 1.084 560 A CA -0.264 51.568 52.037 -0.341 0.000 0.794 560 A CB 0.255 18.958 19.000 -0.496 0.000 1.034 560 A HN 0.916 nan 8.150 nan 0.000 0.491 561 D N 0.154 120.478 120.400 -0.128 0.000 2.263 561 D HA -0.075 4.566 4.640 0.001 0.000 0.208 561 D C 0.897 177.213 176.300 0.026 0.000 0.971 561 D CA 0.910 54.896 54.000 -0.024 0.000 0.867 561 D CB -0.113 40.725 40.800 0.063 0.000 0.929 561 D HN 0.737 nan 8.370 nan 0.000 0.492 565 F N 3.528 123.509 119.950 0.052 0.000 2.384 565 F HA 0.602 5.130 4.527 0.001 0.000 0.338 565 F C -1.060 174.663 175.800 -0.129 0.000 1.103 565 F CA -0.575 57.429 58.000 0.005 0.000 1.157 565 F CB 1.263 40.304 39.000 0.068 0.000 1.167 565 F HN 0.132 nan 8.300 nan 0.000 0.529 566 L N 6.086 126.574 121.223 -1.225 0.000 2.541 566 L HA 0.802 5.143 4.340 0.001 0.000 0.266 566 L C -0.908 175.115 176.870 -1.411 0.000 0.966 566 L CA 0.037 54.221 54.840 -1.093 0.000 0.871 566 L CB 1.414 43.116 42.059 -0.595 0.000 1.232 566 L HN 0.779 nan 8.230 nan 0.000 0.408 567 G N 2.775 110.685 108.800 -1.482 0.000 2.694 567 G HA2 0.619 4.579 3.960 0.001 0.000 0.290 567 G HA3 0.619 4.579 3.960 0.001 0.000 0.290 567 G C -1.021 173.724 174.900 -0.259 0.000 1.386 567 G CA -0.179 44.463 45.100 -0.764 0.000 0.872 567 G HN 0.941 nan 8.290 nan 0.000 0.475 568 V N -1.391 118.520 119.914 -0.006 0.000 3.003 568 V HA 0.791 4.912 4.120 0.001 0.000 0.305 568 V C 0.806 177.100 176.094 0.332 0.000 1.078 568 V CA -0.022 62.356 62.300 0.131 0.000 1.083 568 V CB 1.359 33.247 31.823 0.108 0.000 1.039 568 V HN 1.221 nan 8.190 nan 0.000 0.481 569 G N 3.596 112.572 108.800 0.294 0.000 2.571 569 G HA2 0.528 4.489 3.960 0.001 0.000 0.327 569 G HA3 0.528 4.489 3.960 0.001 0.000 0.327 569 G C -2.076 172.947 174.900 0.205 0.000 1.008 569 G CA -1.265 43.992 45.100 0.262 0.000 1.136 569 G HN 0.806 nan 8.290 nan 0.000 0.444 570 P HA 0.250 nan 4.420 nan 0.000 0.265 570 P C 0.801 178.209 177.300 0.179 0.000 1.187 570 P CA 0.936 64.164 63.100 0.214 0.000 0.766 570 P CB 1.637 33.499 31.700 0.271 0.000 0.820 571 G N 1.864 110.772 108.800 0.181 0.000 2.295 571 G HA2 0.078 4.039 3.960 0.001 0.000 0.155 571 G HA3 0.078 4.039 3.960 0.001 0.000 0.155 571 G C -1.418 173.598 174.900 0.193 0.000 1.307 571 G CA -0.458 44.748 45.100 0.177 0.000 1.140 571 G HN 0.566 nan 8.290 nan 0.000 0.470 572 T N 0.978 115.651 114.554 0.199 0.000 2.809 572 T HA 0.669 5.020 4.350 0.001 0.000 0.284 572 T C 0.714 175.544 174.700 0.218 0.000 0.992 572 T CA 0.402 62.632 62.100 0.217 0.000 0.957 572 T CB 1.274 70.277 68.868 0.225 0.000 0.942 572 T HN 1.257 nan 8.240 nan 0.000 0.439 573 G N 2.052 110.988 108.800 0.227 0.000 2.553 573 G HA2 0.744 4.705 3.960 0.001 0.000 0.278 573 G HA3 0.744 4.705 3.960 0.001 0.000 0.278 573 G C -0.222 174.816 174.900 0.229 0.000 1.349 573 G CA -0.689 44.547 45.100 0.228 0.000 1.037 573 G HN 0.918 nan 8.290 nan 0.000 0.508 574 I N -4.145 116.558 120.570 0.222 0.000 3.174 574 I HA 0.757 4.928 4.170 0.001 0.000 0.313 574 I C -1.287 174.941 176.117 0.186 0.000 1.155 574 I CA -1.262 60.159 61.300 0.202 0.000 0.977 574 I CB 2.263 40.377 38.000 0.189 0.000 1.248 574 I HN 0.290 nan 8.210 nan 0.000 0.453 575 V N 3.670 123.680 119.914 0.159 0.000 2.487 575 V HA 0.390 4.510 4.120 0.001 0.000 0.298 575 V C 0.147 176.301 176.094 0.099 0.000 1.028 575 V CA -0.656 61.724 62.300 0.134 0.000 0.860 575 V CB 1.677 33.586 31.823 0.143 0.000 0.991 575 V HN 0.533 nan 8.190 nan 0.000 0.427 576 L N 5.268 126.537 121.223 0.078 0.000 2.540 576 L HA 0.232 4.573 4.340 0.001 0.000 0.276 576 L C 1.527 178.420 176.870 0.039 0.000 1.212 576 L CA 0.239 55.110 54.840 0.052 0.000 0.893 576 L CB 0.227 42.313 42.059 0.046 0.000 1.138 576 L HN 0.701 nan 8.230 nan 0.000 0.491 577 R N 1.905 122.414 120.500 0.015 0.000 2.210 577 R HA 0.048 4.389 4.340 0.001 0.000 0.203 577 R C 0.003 176.301 176.300 -0.003 0.000 1.010 577 R CA 0.497 56.600 56.100 0.006 0.000 1.008 577 R CB -0.015 30.272 30.300 -0.022 0.000 0.923 577 R HN 0.819 nan 8.270 nan 0.000 0.469 578 N N -1.271 117.422 118.700 -0.011 0.000 2.972 578 N HA 0.516 5.257 4.740 0.001 0.000 0.262 578 N C -0.365 175.130 175.510 -0.025 0.000 1.478 578 N CA -0.162 52.877 53.050 -0.018 0.000 0.841 578 N CB 1.230 39.703 38.487 -0.023 0.000 1.512 578 N HN 0.032 nan 8.380 nan 0.000 0.548 579 G N -1.030 107.744 108.800 -0.043 0.000 2.757 579 G HA2 -0.117 3.844 3.960 0.001 0.000 0.638 579 G HA3 -0.117 3.844 3.960 0.001 0.000 0.638 579 G C -1.933 172.886 174.900 -0.134 0.000 1.344 579 G CA -0.330 44.726 45.100 -0.074 0.000 0.855 579 G HN 0.695 nan 8.290 nan 0.000 0.537 580 P HA -0.034 nan 4.420 nan 0.000 0.230 580 P C 0.574 177.585 177.300 -0.482 0.000 1.158 580 P CA 1.346 64.215 63.100 -0.386 0.000 0.769 580 P CB -0.001 31.396 31.700 -0.504 0.000 0.807 581 H N -0.765 118.261 119.070 -0.074 0.000 2.487 581 H HA 0.220 4.776 4.556 0.001 0.000 0.290 581 H C 0.696 175.985 175.328 -0.064 0.000 1.081 581 H CA -0.562 55.434 56.048 -0.087 0.000 1.116 581 H CB 0.132 29.817 29.762 -0.129 0.000 1.560 581 H HN 0.226 nan 8.280 nan 0.000 0.548 582 K N 0.663 121.065 120.400 0.002 0.000 2.489 582 K HA 0.095 4.416 4.320 0.001 0.000 0.278 582 K C 1.020 177.630 176.600 0.016 0.000 1.000 582 K CA 1.202 57.495 56.287 0.010 0.000 1.012 582 K CB 0.217 32.713 32.500 -0.007 0.000 0.903 582 K HN 0.498 nan 8.250 nan 0.000 0.485 583 G N 3.212 112.031 108.800 0.031 0.000 2.213 583 G HA2 -0.298 3.663 3.960 0.001 0.000 0.236 583 G HA3 -0.298 3.663 3.960 0.001 0.000 0.236 583 G C 0.110 175.006 174.900 -0.006 0.000 0.991 583 G CA 0.229 45.345 45.100 0.027 0.000 0.629 583 G HN 0.714 nan 8.290 nan 0.000 0.517 584 R N 0.924 121.428 120.500 0.007 0.000 2.489 584 R HA 0.495 4.836 4.340 0.001 0.000 0.287 584 R C 0.192 176.522 176.300 0.050 0.000 1.053 584 R CA -0.283 55.822 56.100 0.008 0.000 1.036 584 R CB 0.045 30.347 30.300 0.003 0.000 0.966 584 R HN 0.299 nan 8.270 nan 0.000 0.432 585 I N 6.264 126.863 120.570 0.047 0.000 2.342 585 I HA 0.192 4.362 4.170 0.001 0.000 0.291 585 I C -0.178 176.078 176.117 0.232 0.000 1.010 585 I CA -0.469 60.907 61.300 0.127 0.000 1.308 585 I CB 1.161 39.205 38.000 0.073 0.000 1.400 585 I HN 0.432 nan 8.210 nan 0.000 0.488 586 L N 7.016 128.384 121.223 0.243 0.000 2.322 586 L HA 0.559 4.899 4.340 0.001 0.000 0.281 586 L C -0.672 176.361 176.870 0.272 0.000 1.014 586 L CA -0.765 54.239 54.840 0.273 0.000 0.815 586 L CB 1.947 44.139 42.059 0.223 0.000 1.247 586 L HN 0.411 nan 8.230 nan 0.000 0.421 587 I N 4.072 124.804 120.570 0.270 0.000 2.410 587 I HA 0.376 4.547 4.170 0.001 0.000 0.286 587 I C -2.381 173.847 176.117 0.185 0.000 1.009 587 I CA -2.503 58.914 61.300 0.196 0.000 1.111 587 I CB 1.730 39.786 38.000 0.094 0.000 1.262 587 I HN 0.193 nan 8.210 nan 0.000 0.443 588 P HA 0.251 nan 4.420 nan 0.000 0.271 588 P C -0.480 176.921 177.300 0.170 0.000 1.216 588 P CA 0.037 63.247 63.100 0.184 0.000 0.771 588 P CB 0.980 32.786 31.700 0.176 0.000 0.864 589 V N 1.327 121.348 119.914 0.179 0.000 3.202 589 V HA 0.853 4.974 4.120 0.001 0.000 0.306 589 V C -1.543 174.720 176.094 0.282 0.000 1.283 589 V CA -1.165 61.237 62.300 0.171 0.000 1.065 589 V CB 1.927 33.767 31.823 0.027 0.000 1.079 589 V HN 0.621 nan 8.190 nan 0.000 0.448 590 Y N -0.875 119.451 120.300 0.043 0.000 2.609 590 Y HA 0.938 5.488 4.550 0.001 0.000 0.336 590 Y C -0.445 175.505 175.900 0.082 0.000 1.129 590 Y CA -0.133 58.026 58.100 0.099 0.000 1.040 590 Y CB 1.608 40.165 38.460 0.162 0.000 1.310 590 Y HN 1.141 nan 8.280 nan 0.000 0.460 591 T N -1.013 113.677 114.554 0.226 0.000 2.864 591 T HA 0.854 5.204 4.350 0.001 0.000 0.289 591 T C -0.578 174.342 174.700 0.367 0.000 1.082 591 T CA -0.288 61.900 62.100 0.146 0.000 1.009 591 T CB 1.596 70.521 68.868 0.095 0.000 1.234 591 T HN 1.275 nan 8.240 nan 0.000 0.526 592 T N -0.669 114.114 114.554 0.383 0.000 2.896 592 T HA 0.727 5.078 4.350 0.001 0.000 0.297 592 T C -0.811 174.175 174.700 0.477 0.000 1.108 592 T CA -0.976 61.379 62.100 0.426 0.000 1.004 592 T CB 1.521 70.660 68.868 0.452 0.000 1.159 592 T HN 1.004 nan 8.240 nan 0.000 0.499 593 N N 0.395 119.363 118.700 0.446 0.000 2.592 593 N HA 0.406 5.147 4.740 0.001 0.000 0.292 593 N C 0.260 175.941 175.510 0.286 0.000 1.260 593 N CA -1.153 52.164 53.050 0.445 0.000 0.910 593 N CB 0.338 39.019 38.487 0.324 0.000 1.257 593 N HN 0.502 nan 8.380 nan 0.000 0.569 594 N N -0.815 118.016 118.700 0.219 0.000 2.467 594 N HA 0.010 4.750 4.740 0.001 0.000 0.184 594 N C 0.941 176.509 175.510 0.098 0.000 1.106 594 N CA 0.264 53.384 53.050 0.117 0.000 0.892 594 N CB 0.051 38.594 38.487 0.094 0.000 0.969 594 N HN 0.321 nan 8.380 nan 0.000 0.454 595 V N 0.581 120.561 119.914 0.110 0.000 2.302 595 V HA -0.090 4.030 4.120 0.001 0.000 0.243 595 V C 1.958 178.108 176.094 0.093 0.000 1.036 595 V CA 2.024 64.371 62.300 0.079 0.000 1.020 595 V CB -0.198 31.658 31.823 0.055 0.000 0.657 595 V HN 0.394 nan 8.190 nan 0.000 0.453 596 S N -3.120 112.656 115.700 0.127 0.000 2.733 596 S HA 0.182 4.653 4.470 0.001 0.000 0.247 596 S C 0.786 175.510 174.600 0.207 0.000 1.043 596 S CA 0.442 58.722 58.200 0.133 0.000 1.066 596 S CB 0.210 63.467 63.200 0.095 0.000 1.045 596 S HN 0.645 nan 8.310 nan 0.000 0.586 597 H N 2.342 121.475 119.070 0.104 0.000 1.452 597 H HA -0.279 4.277 4.556 0.001 0.000 0.090 597 H C 0.720 176.113 175.328 0.110 0.000 0.968 597 H CA 2.079 58.194 56.048 0.111 0.000 1.901 597 H CB -1.368 28.442 29.762 0.080 0.000 2.257 597 H HN 0.301 nan 8.280 nan 0.000 0.961 598 L N 0.628 121.656 121.223 -0.324 0.000 2.478 598 L HA -0.004 4.337 4.340 0.001 0.000 0.223 598 L C 2.062 178.915 176.870 -0.029 0.000 1.140 598 L CA 0.942 55.630 54.840 -0.254 0.000 0.842 598 L CB -0.372 41.447 42.059 -0.400 0.000 0.953 598 L HN 0.413 nan 8.230 nan 0.000 0.452 599 N N 0.153 118.869 118.700 0.027 0.000 2.376 599 N HA -0.001 4.740 4.740 0.001 0.000 0.177 599 N C 1.391 176.925 175.510 0.039 0.000 1.024 599 N CA 1.267 54.342 53.050 0.041 0.000 0.893 599 N CB 0.461 38.980 38.487 0.053 0.000 0.980 599 N HN 0.332 nan 8.380 nan 0.000 0.439 600 G N -0.405 108.430 108.800 0.059 0.000 5.070 600 G HA2 0.077 4.038 3.960 0.001 0.000 0.249 600 G HA3 0.077 4.038 3.960 0.001 0.000 0.249 600 G C 0.306 175.251 174.900 0.075 0.000 0.931 600 G CA 0.142 45.274 45.100 0.053 0.000 0.753 600 G HN 0.267 nan 8.290 nan 0.000 0.320 601 S N -0.952 114.814 115.700 0.109 0.000 2.787 601 S HA 0.223 4.694 4.470 0.001 0.000 0.255 601 S C 0.391 175.106 174.600 0.191 0.000 1.051 601 S CA -0.244 58.042 58.200 0.143 0.000 1.124 601 S CB 0.044 63.352 63.200 0.180 0.000 1.104 601 S HN 0.253 nan 8.310 nan 0.000 0.623 602 Q N 1.989 121.904 119.800 0.192 0.000 2.262 602 Q HA 0.322 4.662 4.340 0.001 0.000 0.298 602 Q C -0.813 175.323 176.000 0.226 0.000 1.083 602 Q CA 0.428 56.399 55.803 0.280 0.000 0.962 602 Q CB 0.409 29.303 28.738 0.260 0.000 1.104 602 Q HN 0.332 nan 8.270 nan 0.000 0.376 603 S N 1.671 117.541 115.700 0.283 0.000 2.614 603 S HA 0.314 4.785 4.470 0.001 0.000 0.288 603 S C -0.727 173.989 174.600 0.194 0.000 1.137 603 S CA -0.792 57.518 58.200 0.184 0.000 0.992 603 S CB 1.830 65.132 63.200 0.170 0.000 1.026 603 S HN 0.486 nan 8.310 nan 0.000 0.486 604 S N 3.080 118.823 115.700 0.072 0.000 2.592 604 S HA 0.727 5.198 4.470 0.001 0.000 0.271 604 S C 0.374 174.971 174.600 -0.004 0.000 1.326 604 S CA -0.797 57.425 58.200 0.036 0.000 1.024 604 S CB 0.565 63.705 63.200 -0.100 0.000 0.921 604 S HN 0.866 nan 8.310 nan 0.000 0.527 605 R N -0.491 120.049 120.500 0.067 0.000 2.855 605 R HA 0.606 4.947 4.340 0.001 0.000 0.274 605 R C -2.040 174.407 176.300 0.245 0.000 0.997 605 R CA -0.878 55.326 56.100 0.173 0.000 0.856 605 R CB 0.188 30.628 30.300 0.234 0.000 1.378 605 R HN 0.536 nan 8.270 nan 0.000 0.462 606 I N -0.899 119.885 120.570 0.356 0.000 3.042 606 I HA 0.698 4.869 4.170 0.001 0.000 0.310 606 I C -0.356 175.943 176.117 0.304 0.000 1.117 606 I CA -1.289 60.202 61.300 0.318 0.000 1.003 606 I CB 1.924 40.152 38.000 0.379 0.000 1.228 606 I HN 0.737 nan 8.210 nan 0.000 0.443 607 I N 1.145 121.873 120.570 0.264 0.000 2.797 607 I HA 0.862 5.033 4.170 0.001 0.000 0.307 607 I C -1.269 175.084 176.117 0.393 0.000 1.033 607 I CA -0.875 60.571 61.300 0.243 0.000 1.071 607 I CB 2.107 40.166 38.000 0.097 0.000 1.255 607 I HN 0.880 nan 8.210 nan 0.000 0.445 608 Y N 1.377 121.845 120.300 0.281 0.000 2.655 608 Y HA 0.798 5.348 4.550 0.001 0.000 0.336 608 Y C -1.019 174.892 175.900 0.019 0.000 1.154 608 Y CA -1.208 57.018 58.100 0.210 0.000 1.055 608 Y CB 1.410 39.921 38.460 0.084 0.000 1.295 608 Y HN 0.683 nan 8.280 nan 0.000 0.465 609 S N 0.368 115.981 115.700 -0.143 0.000 2.614 609 S HA 0.380 4.850 4.470 0.001 0.000 0.288 609 S C -1.148 173.300 174.600 -0.255 0.000 1.137 609 S CA -0.628 57.218 58.200 -0.590 0.000 0.992 609 S CB 1.016 63.272 63.200 -1.573 0.000 1.026 609 S HN 0.758 nan 8.310 nan 0.000 0.486 610 D N 2.435 122.744 120.400 -0.151 0.000 2.369 610 D HA 0.133 4.773 4.640 0.001 0.000 0.211 610 D C -0.101 176.031 176.300 -0.281 0.000 1.077 610 D CA 0.279 54.202 54.000 -0.129 0.000 0.842 610 D CB 0.463 41.270 40.800 0.011 0.000 0.947 610 D HN 0.742 nan 8.370 nan 0.000 0.509 611 D N -0.791 119.398 120.400 -0.351 0.000 2.891 611 D HA 0.007 4.648 4.640 0.001 0.000 0.312 611 D C -0.025 176.113 176.300 -0.271 0.000 1.354 611 D CA -0.667 53.142 54.000 -0.319 0.000 0.838 611 D CB -0.582 40.113 40.800 -0.175 0.000 1.117 611 D HN -0.029 nan 8.370 nan 0.000 0.473 612 H N -0.003 118.966 119.070 -0.169 0.000 2.839 612 H HA -0.139 4.418 4.556 0.001 0.000 0.298 612 H C 1.437 176.681 175.328 -0.139 0.000 1.224 612 H CA 1.097 57.089 56.048 -0.093 0.000 1.144 612 H CB -1.617 28.145 29.762 -0.000 0.000 1.372 612 H HN 0.705 nan 8.280 nan 0.000 0.408 613 G N -0.763 107.742 108.800 -0.493 0.000 2.175 613 G HA2 -0.369 3.592 3.960 0.001 0.000 0.244 613 G HA3 -0.369 3.592 3.960 0.001 0.000 0.244 613 G C 1.308 175.997 174.900 -0.353 0.000 0.982 613 G CA 0.676 45.356 45.100 -0.699 0.000 0.641 613 G HN 0.500 nan 8.290 nan 0.000 0.527 614 K N 0.209 120.442 120.400 -0.277 0.000 2.025 614 K HA 0.066 4.387 4.320 0.001 0.000 0.207 614 K C 1.519 177.985 176.600 -0.224 0.000 1.049 614 K CA 1.688 57.887 56.287 -0.146 0.000 0.933 614 K CB -0.165 32.272 32.500 -0.105 0.000 0.714 614 K HN 0.683 nan 8.250 nan 0.000 0.438 615 T N -2.244 112.030 114.554 -0.466 0.000 2.907 615 T HA 0.497 4.847 4.350 0.001 0.000 0.292 615 T C -1.234 172.900 174.700 -0.944 0.000 1.043 615 T CA -0.995 60.815 62.100 -0.483 0.000 1.003 615 T CB 1.268 69.926 68.868 -0.350 0.000 1.084 615 T HN 0.126 nan 8.240 nan 0.000 0.483 616 W N 0.252 121.207 121.300 -0.575 0.000 2.864 616 W HA 0.662 5.322 4.660 0.001 0.000 0.343 616 W C -0.090 175.859 176.519 -0.950 0.000 1.109 616 W CA -0.637 56.326 57.345 -0.636 0.000 1.192 616 W CB 1.483 30.717 29.460 -0.378 0.000 1.426 616 W HN 0.704 nan 8.180 nan 0.000 0.529 617 H N 0.596 119.451 119.070 -0.359 0.000 2.851 617 H HA 0.644 5.201 4.556 0.001 0.000 0.372 617 H C -0.778 174.312 175.328 -0.396 0.000 1.158 617 H CA -1.085 54.672 56.048 -0.485 0.000 1.159 617 H CB 1.729 31.004 29.762 -0.812 0.000 1.757 617 H HN 0.535 nan 8.280 nan 0.000 0.546 618 A N 1.746 124.562 122.820 -0.007 0.000 2.301 618 A HA 0.592 4.913 4.320 0.001 0.000 0.298 618 A C 0.824 178.554 177.584 0.244 0.000 1.185 618 A CA 0.108 52.205 52.037 0.099 0.000 0.830 618 A CB 0.445 19.483 19.000 0.063 0.000 1.112 618 A HN 0.750 nan 8.150 nan 0.000 0.508 619 G N 0.927 109.931 108.800 0.341 0.000 2.543 619 G HA2 0.501 4.462 3.960 0.001 0.000 0.290 619 G HA3 0.501 4.462 3.960 0.001 0.000 0.290 619 G C -0.207 174.855 174.900 0.270 0.000 1.310 619 G CA -0.555 44.744 45.100 0.331 0.000 1.025 619 G HN 0.792 nan 8.290 nan 0.000 0.502 620 E N -0.792 119.554 120.200 0.242 0.000 2.318 620 E HA 0.476 4.827 4.350 0.001 0.000 0.265 620 E C 0.317 177.131 176.600 0.357 0.000 1.069 620 E CA -0.516 56.036 56.400 0.252 0.000 0.893 620 E CB 1.376 31.184 29.700 0.179 0.000 1.076 620 E HN 0.554 nan 8.360 nan 0.000 0.414 621 A N 1.435 124.400 122.820 0.242 0.000 2.371 621 A HA 0.114 4.435 4.320 0.001 0.000 0.257 621 A C 1.183 178.860 177.584 0.155 0.000 1.089 621 A CA -0.504 51.639 52.037 0.176 0.000 0.794 621 A CB 0.574 19.631 19.000 0.095 0.000 1.029 621 A HN 0.519 nan 8.150 nan 0.000 0.488 622 V N 2.533 122.401 119.914 -0.076 0.000 2.392 622 V HA -0.284 3.837 4.120 0.001 0.000 0.249 622 V C 2.004 178.084 176.094 -0.024 0.000 1.059 622 V CA 2.596 64.787 62.300 -0.182 0.000 1.051 622 V CB -1.083 30.460 31.823 -0.466 0.000 0.658 622 V HN 0.950 nan 8.190 nan 0.000 0.455 623 N N -0.485 118.189 118.700 -0.044 0.000 2.550 623 N HA -0.065 4.676 4.740 0.001 0.000 0.186 623 N C -0.073 175.391 175.510 -0.076 0.000 1.110 623 N CA 0.017 53.041 53.050 -0.042 0.000 0.912 623 N CB 0.015 38.482 38.487 -0.034 0.000 0.968 623 N HN 0.463 nan 8.380 nan 0.000 0.448 624 D N 1.261 121.597 120.400 -0.105 0.000 2.358 624 D HA -0.001 4.640 4.640 0.001 0.000 0.258 624 D C 0.469 176.751 176.300 -0.031 0.000 1.223 624 D CA 0.486 54.364 54.000 -0.204 0.000 0.886 624 D CB 0.485 41.152 40.800 -0.222 0.000 1.120 624 D HN 0.072 nan 8.370 nan 0.000 0.482 625 N N 1.419 120.122 118.700 0.006 0.000 2.741 625 N HA -0.242 4.498 4.740 0.001 0.000 0.250 625 N C -0.450 175.078 175.510 0.030 0.000 1.115 625 N CA 0.432 53.508 53.050 0.043 0.000 0.724 625 N CB -0.633 37.888 38.487 0.057 0.000 1.090 625 N HN 0.492 nan 8.380 nan 0.000 0.558 626 R N 0.705 121.214 120.500 0.016 0.000 2.390 626 R HA 0.164 4.505 4.340 0.001 0.000 0.291 626 R C -0.134 176.173 176.300 0.011 0.000 1.070 626 R CA -0.383 55.726 56.100 0.015 0.000 1.014 626 R CB 0.619 30.921 30.300 0.004 0.000 1.007 626 R HN 0.228 nan 8.270 nan 0.000 0.466 627 Q N 4.284 124.090 119.800 0.010 0.000 2.307 627 Q HA 0.198 4.539 4.340 0.001 0.000 0.259 627 Q C -1.610 174.390 176.000 0.001 0.000 0.998 627 Q CA -0.165 55.642 55.803 0.006 0.000 0.923 627 Q CB 1.206 29.948 28.738 0.006 0.000 1.196 627 Q HN 0.419 nan 8.270 nan 0.000 0.416 628 V N 4.544 124.458 119.914 -0.000 0.000 2.709 628 V HA 0.172 4.293 4.120 0.001 0.000 0.308 628 V C -0.246 175.846 176.094 -0.004 0.000 1.062 628 V CA -0.660 61.638 62.300 -0.004 0.000 0.901 628 V CB 1.929 33.750 31.823 -0.004 0.000 1.003 628 V HN 0.909 nan 8.190 nan 0.000 0.425 629 D N 3.776 124.172 120.400 -0.007 0.000 2.782 629 D HA -0.226 4.414 4.640 0.001 0.000 0.231 629 D C 1.302 177.599 176.300 -0.005 0.000 1.163 629 D CA 1.817 55.812 54.000 -0.007 0.000 0.680 629 D CB -0.910 39.886 40.800 -0.007 0.000 1.062 629 D HN 1.472 nan 8.370 nan 0.000 0.425 630 G N -1.076 107.721 108.800 -0.004 0.000 2.195 630 G HA2 -0.327 3.634 3.960 0.001 0.000 0.246 630 G HA3 -0.327 3.634 3.960 0.001 0.000 0.246 630 G C 0.248 175.148 174.900 0.000 0.000 0.984 630 G CA 0.763 45.861 45.100 -0.002 0.000 0.633 630 G HN 0.573 nan 8.290 nan 0.000 0.525 631 Q N -0.223 119.578 119.800 0.001 0.000 2.484 631 Q HA 0.702 5.043 4.340 0.001 0.000 0.285 631 Q C -0.497 175.506 176.000 0.006 0.000 1.097 631 Q CA -0.884 54.921 55.803 0.003 0.000 0.802 631 Q CB 1.019 29.759 28.738 0.002 0.000 1.444 631 Q HN 0.056 nan 8.270 nan 0.000 0.429 632 K N 1.553 121.958 120.400 0.010 0.000 2.218 632 K HA 0.480 4.800 4.320 0.001 0.000 0.276 632 K C -0.063 176.549 176.600 0.019 0.000 1.022 632 K CA -0.167 56.130 56.287 0.016 0.000 0.946 632 K CB 0.371 32.883 32.500 0.021 0.000 1.000 632 K HN 0.741 nan 8.250 nan 0.000 0.468 633 I N -2.147 118.438 120.570 0.024 0.000 3.322 633 I HA 0.498 4.669 4.170 0.001 0.000 0.313 633 I C -0.449 175.703 176.117 0.058 0.000 1.129 633 I CA -0.897 60.421 61.300 0.030 0.000 0.963 633 I CB 2.468 40.477 38.000 0.014 0.000 1.273 633 I HN 0.426 nan 8.210 nan 0.000 0.473 634 H N 0.929 119.963 119.070 -0.060 0.000 2.894 634 H HA 0.268 4.825 4.556 0.001 0.000 0.367 634 H C 0.160 175.407 175.328 -0.134 0.000 1.144 634 H CA 0.130 56.121 56.048 -0.094 0.000 1.180 634 H CB 2.581 32.257 29.762 -0.143 0.000 1.758 634 H HN 0.861 nan 8.280 nan 0.000 0.541 635 S N 2.131 117.640 115.700 -0.319 0.000 2.419 635 S HA -0.214 4.257 4.470 0.001 0.000 0.235 635 S C 1.789 176.255 174.600 -0.223 0.000 1.019 635 S CA 1.578 59.704 58.200 -0.122 0.000 0.982 635 S CB -0.347 62.857 63.200 0.007 0.000 0.789 635 S HN 0.572 nan 8.310 nan 0.000 0.490 636 S N 1.051 116.476 115.700 -0.458 0.000 2.527 636 S HA 0.124 4.595 4.470 0.001 0.000 0.222 636 S C 0.914 175.297 174.600 -0.362 0.000 0.985 636 S CA 0.344 57.906 58.200 -1.064 0.000 0.921 636 S CB -0.693 61.422 63.200 -1.808 0.000 0.772 636 S HN 0.826 nan 8.310 nan 0.000 0.529 640 N N 1.613 120.326 118.700 0.021 0.000 2.558 640 N HA 0.230 4.970 4.740 0.001 0.000 0.285 640 N C 0.751 176.263 175.510 0.003 0.000 1.112 640 N CA -0.236 52.818 53.050 0.008 0.000 0.857 640 N CB 1.695 40.184 38.487 0.004 0.000 1.376 640 N HN 0.457 nan 8.380 nan 0.000 0.526 641 R N 2.624 123.119 120.500 -0.008 0.000 2.094 641 R HA -0.069 4.272 4.340 0.001 0.000 0.239 641 R C 1.752 178.025 176.300 -0.044 0.000 1.137 641 R CA 1.544 57.628 56.100 -0.026 0.000 0.943 641 R CB 0.048 30.324 30.300 -0.039 0.000 0.850 641 R HN 0.507 nan 8.270 nan 0.000 0.433 642 R N -0.351 120.123 120.500 -0.044 0.000 2.237 642 R HA -0.027 4.313 4.340 0.001 0.000 0.219 642 R C 1.415 177.694 176.300 -0.035 0.000 1.080 642 R CA 1.105 57.175 56.100 -0.050 0.000 0.995 642 R CB -0.007 30.267 30.300 -0.043 0.000 0.875 642 R HN 0.338 nan 8.270 nan 0.000 0.462 643 A N 0.170 122.978 122.820 -0.021 0.000 2.275 643 A HA 0.087 4.408 4.320 0.001 0.000 0.212 643 A C 0.271 177.852 177.584 -0.005 0.000 1.201 643 A CA -0.161 51.867 52.037 -0.014 0.000 0.843 643 A CB 0.103 19.098 19.000 -0.008 0.000 0.873 643 A HN 0.350 nan 8.150 nan 0.000 0.492 644 Q N 0.625 120.427 119.800 0.002 0.000 2.394 644 Q HA 0.344 4.684 4.340 0.001 0.000 0.248 644 Q C -1.040 174.972 176.000 0.019 0.000 0.992 644 Q CA 0.056 55.876 55.803 0.027 0.000 0.888 644 Q CB 0.384 29.149 28.738 0.046 0.000 1.257 644 Q HN 0.704 nan 8.270 nan 0.000 0.462 645 N N -0.827 117.885 118.700 0.021 0.000 2.369 645 N HA 0.303 5.044 4.740 0.001 0.000 0.287 645 N C -0.689 174.800 175.510 -0.034 0.000 1.067 645 N CA -0.671 52.371 53.050 -0.013 0.000 0.888 645 N CB 1.788 40.240 38.487 -0.058 0.000 1.616 645 N HN 0.613 nan 8.380 nan 0.000 0.482 646 T N -1.034 113.441 114.554 -0.133 0.000 2.090 646 T HA 0.342 4.692 4.350 0.001 0.000 0.179 646 T C -0.027 174.321 174.700 -0.585 0.000 0.687 646 T CA -0.306 61.520 62.100 -0.456 0.000 1.523 646 T CB -0.649 67.892 68.868 -0.546 0.000 3.135 646 T HN 0.428 nan 8.240 nan 0.000 0.403 647 E N 1.902 121.675 120.200 -0.712 0.000 2.413 647 E HA 0.430 4.780 4.350 0.001 0.000 0.263 647 E C -0.181 176.325 176.600 -0.156 0.000 1.015 647 E CA -0.160 56.032 56.400 -0.346 0.000 0.916 647 E CB 0.504 30.039 29.700 -0.276 0.000 0.947 647 E HN 0.710 nan 8.360 nan 0.000 0.440 648 S N 1.330 117.013 115.700 -0.027 0.000 2.685 648 S HA 0.620 5.090 4.470 0.001 0.000 0.282 648 S C -0.698 173.964 174.600 0.103 0.000 1.159 648 S CA -0.970 57.248 58.200 0.031 0.000 0.833 648 S CB 2.225 65.433 63.200 0.014 0.000 1.151 648 S HN 0.393 nan 8.310 nan 0.000 0.485 649 T N 0.171 114.831 114.554 0.176 0.000 2.886 649 T HA 0.648 4.999 4.350 0.001 0.000 0.292 649 T C -1.510 173.387 174.700 0.328 0.000 1.012 649 T CA -0.515 61.718 62.100 0.223 0.000 0.982 649 T CB 1.423 70.401 68.868 0.184 0.000 1.018 649 T HN 1.052 nan 8.240 nan 0.000 0.451 650 V N 5.712 125.807 119.914 0.302 0.000 2.628 650 V HA 0.900 5.021 4.120 0.001 0.000 0.306 650 V C -1.134 175.162 176.094 0.336 0.000 1.045 650 V CA -0.228 62.272 62.300 0.333 0.000 0.905 650 V CB 1.690 33.689 31.823 0.293 0.000 0.997 650 V HN 0.833 nan 8.190 nan 0.000 0.436 651 V N 5.978 126.114 119.914 0.370 0.000 2.841 651 V HA 0.507 4.628 4.120 0.001 0.000 0.310 651 V C -0.638 175.611 176.094 0.259 0.000 1.090 651 V CA -0.639 61.863 62.300 0.336 0.000 0.930 651 V CB 1.874 33.962 31.823 0.442 0.000 1.014 651 V HN 0.946 nan 8.190 nan 0.000 0.425 652 Q N 3.060 122.963 119.800 0.171 0.000 2.312 652 Q HA 0.699 5.040 4.340 0.001 0.000 0.263 652 Q C -1.434 174.586 176.000 0.033 0.000 0.995 652 Q CA -0.609 55.248 55.803 0.090 0.000 0.853 652 Q CB 1.820 30.578 28.738 0.033 0.000 1.300 652 Q HN 0.708 nan 8.270 nan 0.000 0.448 653 L N 2.608 123.874 121.223 0.072 0.000 2.454 653 L HA 0.270 4.611 4.340 0.001 0.000 0.256 653 L C 1.101 177.973 176.870 0.003 0.000 1.136 653 L CA -0.875 54.021 54.840 0.095 0.000 0.804 653 L CB 0.439 42.571 42.059 0.122 0.000 1.181 653 L HN 0.732 nan 8.230 nan 0.000 0.469 654 N N 1.061 119.791 118.700 0.050 0.000 2.309 654 N HA -0.159 4.582 4.740 0.001 0.000 0.182 654 N C 1.178 176.696 175.510 0.013 0.000 1.018 654 N CA 1.227 54.289 53.050 0.020 0.000 0.876 654 N CB -0.401 38.129 38.487 0.072 0.000 0.972 654 N HN 0.656 nan 8.380 nan 0.000 0.434 655 N N -0.608 118.107 118.700 0.025 0.000 2.521 655 N HA -0.004 4.736 4.740 0.001 0.000 0.188 655 N C 1.073 176.586 175.510 0.006 0.000 1.146 655 N CA 0.674 53.732 53.050 0.014 0.000 0.893 655 N CB 0.252 38.751 38.487 0.019 0.000 0.975 655 N HN 0.118 nan 8.380 nan 0.000 0.451 656 G N 0.348 109.150 108.800 0.004 0.000 2.234 656 G HA2 -0.239 3.722 3.960 0.001 0.000 0.235 656 G HA3 -0.239 3.722 3.960 0.001 0.000 0.235 656 G C -0.434 174.471 174.900 0.007 0.000 0.997 656 G CA 0.109 45.208 45.100 -0.001 0.000 0.623 656 G HN 0.431 nan 8.290 nan 0.000 0.514 657 D N 0.368 120.779 120.400 0.018 0.000 2.382 657 D HA 0.477 5.118 4.640 0.001 0.000 0.240 657 D C 0.425 176.754 176.300 0.048 0.000 1.146 657 D CA 0.150 54.163 54.000 0.022 0.000 0.897 657 D CB 1.791 42.613 40.800 0.038 0.000 1.197 657 D HN 0.204 nan 8.370 nan 0.000 0.432 658 V N 2.965 122.905 119.914 0.043 0.000 2.417 658 V HA 0.241 4.362 4.120 0.001 0.000 0.291 658 V C 0.116 176.340 176.094 0.216 0.000 1.024 658 V CA -0.755 61.612 62.300 0.112 0.000 0.861 658 V CB 1.568 33.420 31.823 0.048 0.000 0.985 658 V HN 0.295 nan 8.190 nan 0.000 0.436 659 K N 4.465 124.998 120.400 0.223 0.000 2.182 659 K HA 0.635 4.956 4.320 0.001 0.000 0.262 659 K C -1.122 175.532 176.600 0.091 0.000 0.957 659 K CA -0.789 55.564 56.287 0.109 0.000 0.842 659 K CB 2.566 35.049 32.500 -0.029 0.000 1.099 659 K HN 0.450 nan 8.250 nan 0.000 0.438 660 L N 3.888 125.064 121.223 -0.079 0.000 2.342 660 L HA 0.432 4.772 4.340 0.001 0.000 0.276 660 L C -1.153 175.567 176.870 -0.250 0.000 0.997 660 L CA -0.384 54.391 54.840 -0.108 0.000 0.838 660 L CB 0.306 42.135 42.059 -0.384 0.000 1.224 660 L HN 0.419 nan 8.230 nan 0.000 0.416 664 G N 1.771 110.661 108.800 0.150 0.000 2.749 664 G HA2 0.474 4.435 3.960 0.001 0.000 0.300 664 G HA3 0.474 4.435 3.960 0.001 0.000 0.300 664 G C -0.809 174.167 174.900 0.126 0.000 1.352 664 G CA -0.812 44.375 45.100 0.145 0.000 0.789 664 G HN 0.377 nan 8.290 nan 0.000 0.509 665 L N 1.044 122.241 121.223 -0.042 0.000 3.110 665 L HA 0.223 4.564 4.340 0.001 0.000 0.266 665 L C 1.940 178.760 176.870 -0.083 0.000 1.257 665 L CA 0.359 55.109 54.840 -0.148 0.000 1.038 665 L CB 0.734 42.622 42.059 -0.284 0.000 1.395 665 L HN 0.700 nan 8.230 nan 0.000 0.566 666 T N -4.871 109.659 114.554 -0.040 0.000 3.060 666 T HA 0.222 4.572 4.350 0.001 0.000 0.249 666 T C 1.576 176.257 174.700 -0.032 0.000 1.079 666 T CA 0.612 62.689 62.100 -0.037 0.000 1.013 666 T CB 0.721 69.570 68.868 -0.031 0.000 0.975 666 T HN 0.393 nan 8.240 nan 0.000 0.518 667 G N 2.069 110.857 108.800 -0.021 0.000 2.225 667 G HA2 -0.195 3.765 3.960 0.001 0.000 0.254 667 G HA3 -0.195 3.765 3.960 0.001 0.000 0.254 667 G C -0.277 174.605 174.900 -0.032 0.000 0.988 667 G CA 0.279 45.367 45.100 -0.020 0.000 0.625 667 G HN 0.946 nan 8.290 nan 0.000 0.527 668 D N -0.965 119.416 120.400 -0.032 0.000 2.592 668 D HA 0.623 5.264 4.640 0.001 0.000 0.263 668 D C -0.220 176.066 176.300 -0.024 0.000 1.132 668 D CA -1.238 52.732 54.000 -0.050 0.000 0.996 668 D CB 0.524 41.292 40.800 -0.054 0.000 1.442 668 D HN 0.474 nan 8.370 nan 0.000 0.486 669 L N 0.354 121.561 121.223 -0.027 0.000 2.477 669 L HA 0.202 4.542 4.340 0.001 0.000 0.272 669 L C -0.407 176.543 176.870 0.134 0.000 1.157 669 L CA 0.788 55.662 54.840 0.058 0.000 0.889 669 L CB -0.172 41.910 42.059 0.039 0.000 1.158 669 L HN 0.281 nan 8.230 nan 0.000 0.473 670 Q N 4.336 124.199 119.800 0.105 0.000 2.293 670 Q HA 0.640 4.981 4.340 0.001 0.000 0.261 670 Q C -1.309 174.721 176.000 0.052 0.000 0.960 670 Q CA -0.798 55.037 55.803 0.054 0.000 0.882 670 Q CB 2.487 31.227 28.738 0.003 0.000 1.275 670 Q HN 0.507 nan 8.270 nan 0.000 0.445 671 V N 1.146 121.066 119.914 0.009 0.000 2.577 671 V HA 0.728 4.848 4.120 0.001 0.000 0.303 671 V C -0.625 175.403 176.094 -0.109 0.000 1.042 671 V CA -0.830 61.401 62.300 -0.115 0.000 0.872 671 V CB 1.632 33.405 31.823 -0.083 0.000 0.998 671 V HN 0.868 nan 8.190 nan 0.000 0.423 672 A N 3.072 125.793 122.820 -0.165 0.000 2.311 672 A HA 0.943 5.264 4.320 0.001 0.000 0.334 672 A C -0.077 177.596 177.584 0.149 0.000 1.139 672 A CA -0.527 51.477 52.037 -0.055 0.000 0.830 672 A CB 1.457 20.288 19.000 -0.282 0.000 1.234 672 A HN 0.739 nan 8.150 nan 0.000 0.483 673 T N 0.980 115.736 114.554 0.336 0.000 2.861 673 T HA 0.576 4.926 4.350 0.001 0.000 0.287 673 T C -0.490 174.397 174.700 0.311 0.000 1.003 673 T CA -0.342 61.950 62.100 0.321 0.000 0.977 673 T CB 1.425 70.379 68.868 0.144 0.000 0.996 673 T HN 0.762 nan 8.240 nan 0.000 0.448 674 S N 1.401 117.122 115.700 0.035 0.000 2.502 674 S HA 0.431 4.902 4.470 0.001 0.000 0.304 674 S C 0.377 174.851 174.600 -0.210 0.000 1.097 674 S CA -0.806 57.165 58.200 -0.381 0.000 1.045 674 S CB 0.885 63.415 63.200 -1.116 0.000 1.019 674 S HN 0.662 nan 8.310 nan 0.000 0.481 675 K N 1.798 122.090 120.400 -0.179 0.000 2.358 675 K HA 0.137 4.458 4.320 0.001 0.000 0.197 675 K C -0.462 176.078 176.600 -0.100 0.000 1.025 675 K CA 0.185 56.411 56.287 -0.100 0.000 1.104 675 K CB 0.224 32.688 32.500 -0.059 0.000 0.855 675 K HN 0.678 nan 8.250 nan 0.000 0.531 676 D N -0.494 119.794 120.400 -0.187 0.000 2.891 676 D HA 0.139 4.780 4.640 0.001 0.000 0.332 676 D C 0.648 176.734 176.300 -0.357 0.000 1.369 676 D CA -0.464 53.438 54.000 -0.162 0.000 0.827 676 D CB 0.430 41.124 40.800 -0.176 0.000 1.141 676 D HN 0.104 nan 8.370 nan 0.000 0.464 677 G N -0.332 108.308 108.800 -0.267 0.000 2.160 677 G HA2 -0.009 3.952 3.960 0.001 0.000 0.251 677 G HA3 -0.009 3.952 3.960 0.001 0.000 0.251 677 G C 1.144 175.778 174.900 -0.443 0.000 1.008 677 G CA 0.307 45.194 45.100 -0.354 0.000 0.724 677 G HN 1.486 nan 8.290 nan 0.000 0.514 678 G N -3.012 105.478 108.800 -0.517 0.000 2.175 678 G HA2 -0.152 3.809 3.960 0.001 0.000 0.244 678 G HA3 -0.152 3.809 3.960 0.001 0.000 0.244 678 G C 1.224 175.797 174.900 -0.545 0.000 0.982 678 G CA 1.025 45.776 45.100 -0.581 0.000 0.641 678 G HN 1.430 nan 8.290 nan 0.000 0.527 679 V N 0.933 120.523 119.914 -0.541 0.000 2.346 679 V HA 0.189 4.310 4.120 0.001 0.000 0.244 679 V C 1.803 177.703 176.094 -0.323 0.000 1.037 679 V CA 2.501 64.603 62.300 -0.331 0.000 1.029 679 V CB -0.178 31.460 31.823 -0.309 0.000 0.663 679 V HN 1.059 nan 8.190 nan 0.000 0.454 680 T N -3.135 111.125 114.554 -0.489 0.000 2.924 680 T HA 0.565 4.916 4.350 0.001 0.000 0.291 680 T C -1.478 172.811 174.700 -0.685 0.000 1.045 680 T CA -0.701 61.168 62.100 -0.386 0.000 1.015 680 T CB 1.965 70.733 68.868 -0.166 0.000 1.103 680 T HN 0.212 nan 8.240 nan 0.000 0.496 681 W N 0.721 122.019 121.300 -0.003 0.000 2.702 681 W HA 0.553 5.213 4.660 0.001 0.000 0.331 681 W C 0.220 176.735 176.519 -0.006 0.000 1.049 681 W CA -0.861 56.481 57.345 -0.005 0.000 1.230 681 W CB 1.205 30.664 29.460 -0.002 0.000 1.408 681 W HN 0.570 nan 8.180 nan 0.000 0.492 682 E N 1.785 122.098 120.200 0.189 0.000 2.409 682 E HA 0.027 4.378 4.350 0.001 0.000 0.257 682 E C -0.035 176.630 176.600 0.109 0.000 1.150 682 E CA -0.314 56.151 56.400 0.108 0.000 0.942 682 E CB 0.602 30.349 29.700 0.078 0.000 0.979 682 E HN 0.349 nan 8.360 nan 0.000 0.447 683 K N 1.173 121.612 120.400 0.066 0.000 2.258 683 K HA -0.035 4.286 4.320 0.001 0.000 0.264 683 K C -0.830 175.792 176.600 0.037 0.000 1.007 683 K CA -0.112 56.204 56.287 0.048 0.000 0.941 683 K CB 0.372 32.891 32.500 0.032 0.000 0.966 683 K HN 0.327 nan 8.250 nan 0.000 0.480 684 D N 1.464 121.877 120.400 0.022 0.000 4.465 684 D HA -0.175 4.466 4.640 0.001 0.000 0.244 684 D C -0.688 175.610 176.300 -0.003 0.000 1.062 684 D CA 0.477 54.479 54.000 0.004 0.000 1.227 684 D CB -0.782 40.017 40.800 -0.001 0.000 0.829 684 D HN 0.316 nan 8.370 nan 0.000 0.402 685 I N 1.333 121.893 120.570 -0.016 0.000 2.648 685 I HA 0.013 4.184 4.170 0.001 0.000 0.284 685 I C 1.052 177.133 176.117 -0.060 0.000 1.153 685 I CA 0.259 61.539 61.300 -0.033 0.000 1.426 685 I CB 0.520 38.492 38.000 -0.047 0.000 1.381 685 I HN 0.126 nan 8.210 nan 0.000 0.571 686 K N 6.357 126.710 120.400 -0.079 0.000 2.172 686 K HA 0.488 4.809 4.320 0.001 0.000 0.276 686 K C -0.670 175.790 176.600 -0.234 0.000 1.013 686 K CA -0.249 55.931 56.287 -0.179 0.000 0.913 686 K CB 0.681 33.061 32.500 -0.200 0.000 1.055 686 K HN 0.445 nan 8.250 nan 0.000 0.461 687 R N 3.291 123.608 120.500 -0.305 0.000 2.514 687 R HA 0.339 4.680 4.340 0.001 0.000 0.301 687 R C -1.067 175.019 176.300 -0.356 0.000 0.962 687 R CA -0.769 55.200 56.100 -0.218 0.000 0.882 687 R CB 1.235 31.467 30.300 -0.113 0.000 1.143 687 R HN 0.525 nan 8.270 nan 0.000 0.452 688 Y N 2.513 122.829 120.300 0.026 0.000 2.575 688 Y HA 0.270 4.821 4.550 0.001 0.000 0.326 688 Y C -1.755 174.082 175.900 -0.105 0.000 0.979 688 Y CA -2.440 55.669 58.100 0.014 0.000 1.286 688 Y CB 1.688 40.187 38.460 0.063 0.000 1.093 688 Y HN 0.505 nan 8.280 nan 0.000 0.501 689 P HA -0.157 nan 4.420 nan 0.000 0.222 689 P C 0.870 178.112 177.300 -0.097 0.000 1.147 689 P CA 1.340 64.419 63.100 -0.035 0.000 0.790 689 P CB 0.384 32.074 31.700 -0.016 0.000 0.780 690 Q N -1.268 118.477 119.800 -0.091 0.000 2.291 690 Q HA -0.016 4.325 4.340 0.001 0.000 0.205 690 Q C 0.325 176.012 176.000 -0.522 0.000 0.970 690 Q CA 0.793 56.466 55.803 -0.217 0.000 0.876 690 Q CB -0.269 28.447 28.738 -0.036 0.000 0.935 690 Q HN 0.120 nan 8.270 nan 0.000 0.455 691 V N 1.873 121.449 119.914 -0.564 0.000 2.350 691 V HA 0.209 4.330 4.120 0.001 0.000 0.285 691 V C -0.230 175.609 176.094 -0.425 0.000 1.014 691 V CA -1.026 60.821 62.300 -0.754 0.000 0.831 691 V CB 1.409 32.530 31.823 -1.170 0.000 1.000 691 V HN 0.045 nan 8.190 nan 0.000 0.433 692 K N 2.798 123.010 120.400 -0.313 0.000 2.258 692 K HA 0.331 4.651 4.320 0.001 0.000 0.264 692 K C -0.389 176.137 176.600 -0.122 0.000 1.007 692 K CA -0.213 55.976 56.287 -0.164 0.000 0.941 692 K CB 1.022 33.458 32.500 -0.106 0.000 0.966 692 K HN 0.776 nan 8.250 nan 0.000 0.480 693 D N 0.691 121.057 120.400 -0.056 0.000 2.476 693 D HA 0.085 4.725 4.640 0.001 0.000 0.251 693 D C 0.093 176.416 176.300 0.038 0.000 1.291 693 D CA -0.658 53.337 54.000 -0.007 0.000 0.939 693 D CB 0.930 41.732 40.800 0.004 0.000 1.221 693 D HN 0.154 nan 8.370 nan 0.000 0.567 694 V N 2.808 122.758 119.914 0.060 0.000 3.563 694 V HA 0.312 4.433 4.120 0.001 0.000 0.299 694 V C 0.231 176.439 176.094 0.191 0.000 1.290 694 V CA -0.256 62.101 62.300 0.096 0.000 1.201 694 V CB -1.808 30.064 31.823 0.083 0.000 1.045 694 V HN 0.650 nan 8.190 nan 0.000 0.425 695 Y N -1.506 118.792 120.300 -0.002 0.000 3.027 695 Y HA -0.072 4.478 4.550 0.001 0.000 0.146 695 Y C -0.596 175.308 175.900 0.006 0.000 1.924 695 Y CA 0.507 58.604 58.100 -0.005 0.000 1.039 695 Y CB -1.410 37.055 38.460 0.008 0.000 1.555 695 Y HN 0.541 nan 8.280 nan 0.000 0.371 696 V N 4.177 123.998 119.914 -0.154 0.000 3.204 696 V HA 0.442 4.563 4.120 0.001 0.000 0.298 696 V C -0.150 175.743 176.094 -0.335 0.000 1.328 696 V CA -0.364 61.799 62.300 -0.228 0.000 1.035 696 V CB 1.821 33.614 31.823 -0.050 0.000 1.095 696 V HN 0.603 nan 8.190 nan 0.000 0.442 700 A N 1.600 124.440 122.820 0.034 0.000 2.549 700 A HA 0.916 5.237 4.320 0.001 0.000 0.297 700 A C -0.764 176.871 177.584 0.085 0.000 1.061 700 A CA -0.756 51.255 52.037 -0.043 0.000 0.690 700 A CB 1.124 19.887 19.000 -0.395 0.000 1.287 700 A HN 1.963 nan 8.150 nan 0.000 0.402 701 I N -0.970 119.667 120.570 0.112 0.000 2.865 701 I HA 0.540 4.711 4.170 0.001 0.000 0.302 701 I C -0.333 175.921 176.117 0.228 0.000 1.140 701 I CA -0.765 60.657 61.300 0.204 0.000 1.021 701 I CB 2.058 40.200 38.000 0.237 0.000 1.233 701 I HN 0.841 nan 8.210 nan 0.000 0.427 702 H N 2.589 121.771 119.070 0.186 0.000 2.551 702 H HA 0.590 5.146 4.556 0.001 0.000 0.358 702 H C -1.174 174.291 175.328 0.227 0.000 1.151 702 H CA 0.488 56.649 56.048 0.189 0.000 1.374 702 H CB 1.814 31.679 29.762 0.172 0.000 1.473 702 H HN 0.898 nan 8.280 nan 0.000 0.574 706 E N 3.151 122.993 120.200 -0.596 0.000 2.360 706 E HA -0.259 4.092 4.350 0.001 0.000 0.238 706 E C 0.953 177.470 176.600 -0.139 0.000 1.186 706 E CA 1.055 57.237 56.400 -0.363 0.000 0.719 706 E CB -1.425 28.051 29.700 -0.373 0.000 1.236 706 E HN 1.099 nan 8.360 nan 0.000 0.386 707 G N -0.334 108.406 108.800 -0.100 0.000 2.205 707 G HA2 -0.356 3.605 3.960 0.001 0.000 0.261 707 G HA3 -0.356 3.605 3.960 0.001 0.000 0.261 707 G C 0.242 175.121 174.900 -0.036 0.000 0.980 707 G CA 0.867 45.937 45.100 -0.049 0.000 0.632 707 G HN 0.260 nan 8.290 nan 0.000 0.533 708 K N 0.510 120.897 120.400 -0.021 0.000 2.156 708 K HA 0.529 4.850 4.320 0.001 0.000 0.250 708 K C -0.286 176.179 176.600 -0.226 0.000 0.955 708 K CA -0.685 55.529 56.287 -0.123 0.000 0.855 708 K CB 2.031 34.449 32.500 -0.136 0.000 1.101 708 K HN 0.281 nan 8.250 nan 0.000 0.434 709 E N 1.842 121.814 120.200 -0.381 0.000 2.216 709 E HA 0.249 4.600 4.350 0.001 0.000 0.279 709 E C -1.391 174.840 176.600 -0.616 0.000 0.997 709 E CA -0.378 55.821 56.400 -0.335 0.000 0.817 709 E CB 0.654 30.273 29.700 -0.135 0.000 1.096 709 E HN 0.350 nan 8.360 nan 0.000 0.393 710 Y N 2.174 122.397 120.300 -0.127 0.000 2.644 710 Y HA 0.536 5.086 4.550 0.001 0.000 0.338 710 Y C -0.327 175.493 175.900 -0.135 0.000 1.119 710 Y CA -0.909 57.145 58.100 -0.076 0.000 1.060 710 Y CB 1.603 40.121 38.460 0.098 0.000 1.294 710 Y HN 0.368 nan 8.280 nan 0.000 0.472 711 I N 2.654 123.264 120.570 0.066 0.000 2.533 711 I HA 0.448 4.619 4.170 0.001 0.000 0.290 711 I C -1.235 174.879 176.117 -0.004 0.000 1.056 711 I CA -0.652 60.657 61.300 0.015 0.000 1.057 711 I CB 2.114 40.111 38.000 -0.005 0.000 1.240 711 I HN 0.381 nan 8.210 nan 0.000 0.423 712 I N 6.667 127.244 120.570 0.012 0.000 2.378 712 I HA 0.484 4.654 4.170 0.001 0.000 0.291 712 I C -0.815 175.317 176.117 0.026 0.000 0.992 712 I CA -0.599 60.705 61.300 0.006 0.000 1.154 712 I CB 2.048 40.022 38.000 -0.044 0.000 1.315 712 I HN 0.352 nan 8.210 nan 0.000 0.448 713 L N 5.634 126.909 121.223 0.087 0.000 2.410 713 L HA 0.610 4.951 4.340 0.001 0.000 0.270 713 L C -0.761 176.180 176.870 0.117 0.000 0.983 713 L CA -0.063 54.804 54.840 0.045 0.000 0.822 713 L CB 2.005 44.047 42.059 -0.029 0.000 1.285 713 L HN 0.615 nan 8.230 nan 0.000 0.409 714 S N 4.488 120.245 115.700 0.095 0.000 2.500 714 S HA 0.759 5.230 4.470 0.001 0.000 0.301 714 S C -1.030 173.669 174.600 0.165 0.000 1.092 714 S CA -0.403 57.853 58.200 0.093 0.000 1.030 714 S CB 1.116 64.376 63.200 0.098 0.000 1.031 714 S HN 0.969 nan 8.310 nan 0.000 0.483 715 N N 1.180 119.986 118.700 0.178 0.000 3.227 715 N HA 0.529 5.269 4.740 0.001 0.000 0.241 715 N C -1.100 174.528 175.510 0.196 0.000 1.480 715 N CA -1.273 51.930 53.050 0.256 0.000 0.886 715 N CB 0.756 39.323 38.487 0.132 0.000 1.406 715 N HN 0.674 nan 8.380 nan 0.000 0.514 716 A N -0.526 122.457 122.820 0.272 0.000 2.511 716 A HA 0.449 4.770 4.320 0.001 0.000 0.242 716 A C 1.276 178.886 177.584 0.043 0.000 1.069 716 A CA 0.443 52.587 52.037 0.179 0.000 0.763 716 A CB -0.208 18.930 19.000 0.231 0.000 1.001 716 A HN 0.813 nan 8.150 nan 0.000 0.498 717 G N 1.058 109.831 108.800 -0.045 0.000 2.603 717 G HA2 0.483 4.444 3.960 0.001 0.000 0.214 717 G HA3 0.483 4.444 3.960 0.001 0.000 0.214 717 G C 1.015 175.901 174.900 -0.024 0.000 1.140 717 G CA 0.830 45.902 45.100 -0.047 0.000 0.800 717 G HN 2.263 nan 8.290 nan 0.000 0.533 718 G N 0.111 108.913 108.800 0.003 0.000 2.660 718 G HA2 -0.104 3.857 3.960 0.001 0.000 0.247 718 G HA3 -0.104 3.857 3.960 0.001 0.000 0.247 718 G C -1.164 173.740 174.900 0.007 0.000 1.328 718 G CA -0.044 45.065 45.100 0.015 0.000 0.884 718 G HN 0.112 nan 8.290 nan 0.000 0.531 719 P HA 0.008 nan 4.420 nan 0.000 0.220 719 P C 0.869 178.191 177.300 0.037 0.000 1.148 719 P CA 1.296 64.405 63.100 0.016 0.000 0.803 719 P CB 0.174 31.880 31.700 0.010 0.000 0.782 720 K N -0.273 120.158 120.400 0.052 0.000 2.651 720 K HA 0.363 4.684 4.320 0.001 0.000 0.283 720 K C 0.589 177.250 176.600 0.101 0.000 1.018 720 K CA -0.912 55.419 56.287 0.074 0.000 1.127 720 K CB 0.654 33.198 32.500 0.073 0.000 1.501 720 K HN -0.248 nan 8.250 nan 0.000 0.608 721 R N 2.504 123.082 120.500 0.130 0.000 3.247 721 R HA 0.018 4.358 4.340 0.001 0.000 0.212 721 R C -0.310 176.113 176.300 0.206 0.000 1.604 721 R CA 0.175 56.377 56.100 0.170 0.000 1.279 721 R CB -0.459 29.953 30.300 0.186 0.000 1.277 721 R HN 0.569 nan 8.270 nan 0.000 0.669 722 E N -0.113 120.197 120.200 0.182 0.000 2.445 722 E HA 0.150 4.500 4.350 0.001 0.000 0.279 722 E C -0.960 175.684 176.600 0.074 0.000 1.018 722 E CA -1.254 55.252 56.400 0.176 0.000 0.816 722 E CB 0.703 30.477 29.700 0.123 0.000 1.356 722 E HN 0.047 nan 8.360 nan 0.000 0.462 723 N N -0.258 118.445 118.700 0.005 0.000 2.608 723 N HA -0.137 4.604 4.740 0.001 0.000 0.273 723 N C -0.233 175.039 175.510 -0.398 0.000 1.133 723 N CA 1.088 54.042 53.050 -0.160 0.000 0.726 723 N CB -0.923 37.498 38.487 -0.109 0.000 0.890 723 N HN 0.815 nan 8.380 nan 0.000 0.548 727 H N 4.591 123.606 119.070 -0.091 0.000 2.580 727 H HA 0.677 5.234 4.556 0.001 0.000 0.322 727 H C -0.482 174.909 175.328 0.105 0.000 1.082 727 H CA -0.277 55.786 56.048 0.025 0.000 1.383 727 H CB 2.501 32.291 29.762 0.047 0.000 1.450 727 H HN 0.702 nan 8.280 nan 0.000 0.505 728 L N 2.943 124.220 121.223 0.091 0.000 2.313 728 L HA 0.584 4.925 4.340 0.001 0.000 0.283 728 L C -0.702 176.137 176.870 -0.052 0.000 1.013 728 L CA -0.482 54.328 54.840 -0.051 0.000 0.816 728 L CB 1.105 42.983 42.059 -0.303 0.000 1.236 728 L HN 0.699 nan 8.230 nan 0.000 0.419 729 A N 5.472 128.134 122.820 -0.262 0.000 2.386 729 A HA 0.750 5.071 4.320 0.001 0.000 0.311 729 A C -0.882 176.583 177.584 -0.199 0.000 1.068 729 A CA -0.812 50.855 52.037 -0.616 0.000 0.743 729 A CB 1.168 19.180 19.000 -1.647 0.000 1.258 729 A HN 0.768 nan 8.150 nan 0.000 0.429 730 R N 2.034 122.431 120.500 -0.171 0.000 2.312 730 R HA 0.530 4.871 4.340 0.001 0.000 0.311 730 R C -1.470 174.682 176.300 -0.247 0.000 1.004 730 R CA -0.334 55.669 56.100 -0.162 0.000 0.902 730 R CB 1.023 31.266 30.300 -0.095 0.000 1.073 730 R HN 0.432 nan 8.270 nan 0.000 0.457 731 V N 5.932 125.686 119.914 -0.266 0.000 2.322 731 V HA 0.085 4.206 4.120 0.001 0.000 0.258 731 V C 0.303 176.313 176.094 -0.141 0.000 1.074 731 V CA -0.397 61.807 62.300 -0.159 0.000 0.909 731 V CB 0.651 32.419 31.823 -0.091 0.000 1.090 731 V HN 0.791 nan 8.190 nan 0.000 0.486 732 E N 3.330 123.470 120.200 -0.099 0.000 2.447 732 E HA 0.017 4.368 4.350 0.001 0.000 0.259 732 E C 1.102 177.675 176.600 -0.045 0.000 1.196 732 E CA -0.168 56.191 56.400 -0.068 0.000 0.995 732 E CB 0.792 30.471 29.700 -0.035 0.000 0.974 732 E HN 0.487 nan 8.360 nan 0.000 0.465 733 E N 0.993 121.173 120.200 -0.034 0.000 2.153 733 E HA -0.169 4.181 4.350 0.001 0.000 0.194 733 E C 1.194 177.790 176.600 -0.008 0.000 0.988 733 E CA 1.066 57.454 56.400 -0.021 0.000 0.811 733 E CB -0.302 29.388 29.700 -0.017 0.000 0.746 733 E HN 0.467 nan 8.360 nan 0.000 0.466 734 N N -0.516 118.182 118.700 -0.003 0.000 2.434 734 N HA 0.056 4.796 4.740 0.001 0.000 0.196 734 N C 1.129 176.648 175.510 0.015 0.000 1.183 734 N CA 0.853 53.908 53.050 0.007 0.000 0.849 734 N CB 0.269 38.763 38.487 0.011 0.000 0.992 734 N HN 0.121 nan 8.380 nan 0.000 0.460 735 G N -0.904 107.903 108.800 0.011 0.000 2.205 735 G HA2 -0.338 3.623 3.960 0.001 0.000 0.261 735 G HA3 -0.338 3.623 3.960 0.001 0.000 0.261 735 G C -0.188 174.733 174.900 0.035 0.000 0.980 735 G CA 0.265 45.379 45.100 0.024 0.000 0.632 735 G HN 0.517 nan 8.290 nan 0.000 0.533 736 E N -0.271 119.947 120.200 0.031 0.000 2.392 736 E HA 0.544 4.895 4.350 0.001 0.000 0.259 736 E C 0.365 176.969 176.600 0.008 0.000 1.108 736 E CA -0.279 56.154 56.400 0.055 0.000 0.916 736 E CB 0.736 30.472 29.700 0.060 0.000 0.989 736 E HN 0.308 nan 8.360 nan 0.000 0.432 737 L N 1.717 122.952 121.223 0.021 0.000 2.296 737 L HA 0.321 4.662 4.340 0.001 0.000 0.286 737 L C -0.337 176.374 176.870 -0.265 0.000 1.023 737 L CA -0.471 54.243 54.840 -0.211 0.000 0.812 737 L CB 1.666 43.502 42.059 -0.371 0.000 1.223 737 L HN 0.437 nan 8.230 nan 0.000 0.421 738 T N 1.344 115.695 114.554 -0.338 0.000 2.791 738 T HA 0.293 4.644 4.350 0.001 0.000 0.288 738 T C -0.744 173.754 174.700 -0.337 0.000 0.999 738 T CA -0.397 61.581 62.100 -0.203 0.000 0.952 738 T CB 0.382 69.210 68.868 -0.066 0.000 0.938 738 T HN 0.270 nan 8.240 nan 0.000 0.444 739 W N 4.180 125.481 121.300 0.001 0.000 2.356 739 W HA 0.349 5.009 4.660 0.001 0.000 0.311 739 W C 0.998 177.479 176.519 -0.063 0.000 1.328 739 W CA -0.645 56.682 57.345 -0.030 0.000 1.251 739 W CB 0.245 29.754 29.460 0.082 0.000 1.280 739 W HN 0.621 nan 8.180 nan 0.000 0.524 740 L N 2.057 123.282 121.223 0.004 0.000 2.362 740 L HA 0.265 4.605 4.340 0.001 0.000 0.204 740 L C 0.720 177.468 176.870 -0.204 0.000 1.060 740 L CA 0.604 55.404 54.840 -0.068 0.000 0.827 740 L CB -0.287 41.736 42.059 -0.060 0.000 1.027 740 L HN 0.110 nan 8.230 nan 0.000 0.474 741 K N -1.113 119.057 120.400 -0.383 0.000 2.482 741 K HA 0.460 4.781 4.320 0.001 0.000 0.257 741 K C -0.930 175.229 176.600 -0.736 0.000 0.969 741 K CA -0.517 55.484 56.287 -0.477 0.000 0.842 741 K CB 1.297 33.547 32.500 -0.415 0.000 1.359 741 K HN -0.049 nan 8.250 nan 0.000 0.441 742 H N 0.757 119.726 119.070 -0.167 0.000 2.924 742 H HA 0.233 4.790 4.556 0.001 0.000 0.229 742 H C -0.743 174.365 175.328 -0.367 0.000 1.345 742 H CA -0.692 55.213 56.048 -0.238 0.000 1.044 742 H CB 0.317 30.036 29.762 -0.073 0.000 2.221 742 H HN 0.390 nan 8.280 nan 0.000 0.574 743 N N 3.794 122.260 118.700 -0.390 0.000 2.458 743 N HA 0.047 4.787 4.740 0.001 0.000 0.258 743 N C -2.183 173.086 175.510 -0.401 0.000 1.219 743 N CA -0.863 51.918 53.050 -0.449 0.000 0.902 743 N CB 0.959 38.987 38.487 -0.764 0.000 1.076 743 N HN 0.258 nan 8.380 nan 0.000 0.455 744 P HA 0.135 nan 4.420 nan 0.000 0.275 744 P C 0.412 177.603 177.300 -0.182 0.000 1.227 744 P CA -0.111 62.824 63.100 -0.275 0.000 0.781 744 P CB 1.234 32.810 31.700 -0.208 0.000 0.906 745 I N 0.582 120.955 120.570 -0.328 0.000 4.323 745 I HA 0.139 4.310 4.170 0.001 0.000 0.328 745 I C -0.128 175.750 176.117 -0.398 0.000 1.310 745 I CA 0.392 61.503 61.300 -0.315 0.000 1.186 745 I CB 0.590 38.327 38.000 -0.439 0.000 1.130 745 I HN 0.274 nan 8.210 nan 0.000 0.411 746 Q N 2.110 121.623 119.800 -0.478 0.000 2.371 746 Q HA 0.226 4.567 4.340 0.001 0.000 0.244 746 Q C -1.080 174.749 176.000 -0.285 0.000 0.882 746 Q CA -0.711 54.853 55.803 -0.397 0.000 0.866 746 Q CB 1.065 29.502 28.738 -0.502 0.000 1.399 746 Q HN 0.243 nan 8.270 nan 0.000 0.432 747 K N 2.033 122.333 120.400 -0.166 0.000 2.180 747 K HA 0.768 5.089 4.320 0.001 0.000 0.251 747 K C 0.505 177.141 176.600 0.059 0.000 1.014 747 K CA 0.209 56.458 56.287 -0.064 0.000 0.913 747 K CB 0.460 32.943 32.500 -0.029 0.000 1.008 747 K HN 0.890 nan 8.250 nan 0.000 0.490 748 G N 0.558 109.428 108.800 0.117 0.000 2.642 748 G HA2 -0.216 3.745 3.960 0.001 0.000 0.231 748 G HA3 -0.216 3.745 3.960 0.001 0.000 0.231 748 G C -1.044 174.042 174.900 0.310 0.000 1.338 748 G CA -0.373 44.865 45.100 0.231 0.000 0.883 748 G HN 0.740 nan 8.290 nan 0.000 0.570 749 E N -0.460 119.946 120.200 0.343 0.000 2.529 749 E HA 0.382 4.733 4.350 0.001 0.000 0.259 749 E C -0.477 176.456 176.600 0.555 0.000 0.966 749 E CA 0.799 57.416 56.400 0.362 0.000 0.937 749 E CB 0.709 30.569 29.700 0.266 0.000 0.923 749 E HN 0.686 nan 8.360 nan 0.000 0.468 750 F N 0.971 121.050 119.950 0.214 0.000 2.605 750 F HA 0.469 4.997 4.527 0.001 0.000 0.320 750 F C -0.621 175.203 175.800 0.040 0.000 1.159 750 F CA -0.304 57.772 58.000 0.127 0.000 0.999 750 F CB 0.960 39.977 39.000 0.028 0.000 1.258 750 F HN 0.461 nan 8.300 nan 0.000 0.464 751 A N 3.595 126.114 122.820 -0.503 0.000 2.905 751 A HA 0.526 4.847 4.320 0.001 0.000 0.193 751 A C -1.266 176.135 177.584 -0.305 0.000 1.268 751 A CA -0.233 51.632 52.037 -0.288 0.000 1.416 751 A CB -0.305 18.499 19.000 -0.327 0.000 1.753 751 A HN 0.559 nan 8.150 nan 0.000 0.583 752 Y N 2.540 122.586 120.300 -0.423 0.000 2.578 752 Y HA 0.317 4.868 4.550 0.001 0.000 0.339 752 Y C 0.927 176.664 175.900 -0.272 0.000 1.231 752 Y CA 0.134 58.078 58.100 -0.260 0.000 1.461 752 Y CB 0.209 38.570 38.460 -0.165 0.000 1.323 752 Y HN 0.716 nan 8.280 nan 0.000 0.590 753 N N -0.558 118.149 118.700 0.013 0.000 2.825 753 N HA 0.505 5.245 4.740 0.001 0.000 0.253 753 N C -1.782 173.817 175.510 0.147 0.000 1.426 753 N CA -0.831 52.268 53.050 0.082 0.000 0.851 753 N CB 2.223 40.776 38.487 0.111 0.000 1.470 753 N HN 0.397 nan 8.380 nan 0.000 0.517 754 S N 0.496 116.319 115.700 0.206 0.000 2.668 754 S HA 0.498 4.969 4.470 0.001 0.000 0.277 754 S C -1.229 173.529 174.600 0.263 0.000 1.170 754 S CA -0.672 57.658 58.200 0.217 0.000 0.994 754 S CB 0.415 63.744 63.200 0.214 0.000 1.051 754 S HN 0.464 nan 8.310 nan 0.000 0.484 755 L N 3.954 125.327 121.223 0.251 0.000 2.360 755 L HA 0.705 5.046 4.340 0.001 0.000 0.271 755 L C -0.162 176.876 176.870 0.280 0.000 1.057 755 L CA -0.602 54.407 54.840 0.282 0.000 0.803 755 L CB 1.399 43.615 42.059 0.262 0.000 1.207 755 L HN 0.540 nan 8.230 nan 0.000 0.445 756 Q N 1.616 121.595 119.800 0.299 0.000 2.353 756 Q HA 0.237 4.578 4.340 0.001 0.000 0.275 756 Q C -1.361 174.800 176.000 0.270 0.000 1.029 756 Q CA -0.640 55.329 55.803 0.275 0.000 0.848 756 Q CB 2.733 31.630 28.738 0.265 0.000 1.390 756 Q HN 0.582 nan 8.270 nan 0.000 0.401 757 E N 2.481 122.827 120.200 0.244 0.000 2.289 757 E HA 0.225 4.576 4.350 0.001 0.000 0.278 757 E C 0.073 176.668 176.600 -0.007 0.000 1.032 757 E CA -0.001 56.466 56.400 0.111 0.000 0.854 757 E CB 0.576 30.368 29.700 0.153 0.000 1.046 757 E HN 0.584 nan 8.360 nan 0.000 0.409 758 L N 3.673 124.807 121.223 -0.149 0.000 2.513 758 L HA 0.397 4.738 4.340 0.001 0.000 0.222 758 L C 0.985 177.794 176.870 -0.102 0.000 1.096 758 L CA 0.391 55.187 54.840 -0.075 0.000 0.857 758 L CB -0.163 41.867 42.059 -0.048 0.000 1.026 758 L HN 0.860 nan 8.230 nan 0.000 0.469 759 G N 0.557 109.245 108.800 -0.187 0.000 2.619 759 G HA2 -0.185 3.776 3.960 0.001 0.000 0.686 759 G HA3 -0.185 3.776 3.960 0.001 0.000 0.686 759 G C 0.029 174.848 174.900 -0.135 0.000 1.256 759 G CA -0.261 44.760 45.100 -0.131 0.000 0.826 759 G HN 0.298 nan 8.290 nan 0.000 0.619 760 N N -0.911 117.736 118.700 -0.088 0.000 2.725 760 N HA 0.158 4.898 4.740 0.001 0.000 0.249 760 N C 1.771 177.251 175.510 -0.050 0.000 1.103 760 N CA 3.157 56.173 53.050 -0.057 0.000 0.707 760 N CB -0.953 37.510 38.487 -0.040 0.000 1.043 760 N HN 2.753 nan 8.380 nan 0.000 0.553 761 G N -1.683 107.069 108.800 -0.080 0.000 2.148 761 G HA2 -0.307 3.654 3.960 0.001 0.000 0.254 761 G HA3 -0.307 3.654 3.960 0.001 0.000 0.254 761 G C -0.225 174.621 174.900 -0.089 0.000 0.981 761 G CA 0.615 45.723 45.100 0.012 0.000 0.670 761 G HN 0.648 nan 8.290 nan 0.000 0.528 762 E N -1.055 118.944 120.200 -0.335 0.000 2.221 762 E HA 0.718 5.069 4.350 0.001 0.000 0.268 762 E C -0.900 175.235 176.600 -0.775 0.000 0.933 762 E CA -0.831 55.357 56.400 -0.353 0.000 0.809 762 E CB 1.370 30.974 29.700 -0.161 0.000 1.190 762 E HN 0.298 nan 8.360 nan 0.000 0.406 763 Y N -0.757 119.293 120.300 -0.417 0.000 2.581 763 Y HA 0.623 5.174 4.550 0.001 0.000 0.345 763 Y C 0.377 175.952 175.900 -0.543 0.000 1.036 763 Y CA -0.951 56.828 58.100 -0.535 0.000 1.042 763 Y CB 2.477 40.392 38.460 -0.909 0.000 1.289 763 Y HN 0.596 nan 8.280 nan 0.000 0.471 764 G N 1.170 109.958 108.800 -0.020 0.000 2.533 764 G HA2 0.734 4.695 3.960 0.001 0.000 0.304 764 G HA3 0.734 4.695 3.960 0.001 0.000 0.304 764 G C -2.036 172.995 174.900 0.219 0.000 1.263 764 G CA -0.818 44.328 45.100 0.077 0.000 0.964 764 G HN 0.663 nan 8.290 nan 0.000 0.479 765 I N 0.722 121.360 120.570 0.112 0.000 2.644 765 I HA 0.528 4.699 4.170 0.001 0.000 0.291 765 I C -1.873 174.454 176.117 0.351 0.000 1.180 765 I CA -1.034 60.452 61.300 0.310 0.000 1.040 765 I CB 2.123 40.351 38.000 0.379 0.000 1.255 765 I HN 0.443 nan 8.210 nan 0.000 0.422 766 L N 9.260 130.716 121.223 0.388 0.000 2.313 766 L HA 0.642 4.982 4.340 0.001 0.000 0.283 766 L C -1.381 175.632 176.870 0.238 0.000 1.013 766 L CA -0.150 54.857 54.840 0.278 0.000 0.816 766 L CB 1.218 43.426 42.059 0.249 0.000 1.236 766 L HN 0.548 nan 8.230 nan 0.000 0.419 767 Y N 1.071 121.399 120.300 0.047 0.000 2.625 767 Y HA 0.669 5.220 4.550 0.001 0.000 0.338 767 Y C -0.953 174.851 175.900 -0.160 0.000 1.123 767 Y CA -1.261 56.772 58.100 -0.112 0.000 1.046 767 Y CB 0.977 39.332 38.460 -0.174 0.000 1.299 767 Y HN 0.544 nan 8.280 nan 0.000 0.464 768 E N 1.396 121.480 120.200 -0.192 0.000 2.200 768 E HA 0.353 4.703 4.350 0.001 0.000 0.283 768 E C -1.478 175.055 176.600 -0.111 0.000 1.015 768 E CA -0.402 55.802 56.400 -0.327 0.000 0.819 768 E CB 1.013 30.211 29.700 -0.837 0.000 1.081 768 E HN 0.722 nan 8.360 nan 0.000 0.397 769 H N 0.604 119.712 119.070 0.063 0.000 3.042 769 H HA 0.371 4.928 4.556 0.001 0.000 0.346 769 H C -1.513 174.016 175.328 0.335 0.000 1.294 769 H CA -0.516 55.703 56.048 0.285 0.000 1.141 769 H CB 1.668 31.671 29.762 0.402 0.000 1.872 769 H HN 0.500 nan 8.280 nan 0.000 0.541 770 T N 1.059 115.328 114.554 -0.476 0.000 2.883 770 T HA 0.690 5.041 4.350 0.001 0.000 0.301 770 T C -1.092 173.275 174.700 -0.555 0.000 1.158 770 T CA -0.714 61.167 62.100 -0.365 0.000 1.007 770 T CB 2.504 71.279 68.868 -0.155 0.000 1.186 770 T HN 0.853 nan 8.240 nan 0.000 0.499 771 E N 0.034 120.087 120.200 -0.245 0.000 2.396 771 E HA 0.388 4.738 4.350 0.001 0.000 0.280 771 E C -1.294 175.285 176.600 -0.036 0.000 1.065 771 E CA -1.474 54.867 56.400 -0.099 0.000 0.831 771 E CB 0.918 30.630 29.700 0.021 0.000 1.272 771 E HN 0.689 nan 8.360 nan 0.000 0.443 772 K N 0.464 120.858 120.400 -0.009 0.000 3.077 772 K HA -0.252 4.069 4.320 0.001 0.000 0.264 772 K C 0.717 177.307 176.600 -0.017 0.000 1.008 772 K CA 0.864 57.149 56.287 -0.004 0.000 0.740 772 K CB -1.972 30.535 32.500 0.011 0.000 1.273 772 K HN 1.239 nan 8.250 nan 0.000 0.477 773 G N -0.080 108.701 108.800 -0.031 0.000 2.184 773 G HA2 -0.378 3.583 3.960 0.001 0.000 0.264 773 G HA3 -0.378 3.583 3.960 0.001 0.000 0.264 773 G C 0.072 174.942 174.900 -0.051 0.000 0.975 773 G CA 0.628 45.704 45.100 -0.039 0.000 0.642 773 G HN 0.494 nan 8.290 nan 0.000 0.536 774 Q N 0.527 120.294 119.800 -0.055 0.000 2.315 774 Q HA 0.228 4.569 4.340 0.001 0.000 0.289 774 Q C 0.667 176.610 176.000 -0.094 0.000 1.044 774 Q CA 0.251 56.020 55.803 -0.057 0.000 0.920 774 Q CB 0.304 29.015 28.738 -0.046 0.000 1.214 774 Q HN 0.675 nan 8.270 nan 0.000 0.392 775 N N 0.299 118.946 118.700 -0.089 0.000 2.508 775 N HA 0.226 4.967 4.740 0.001 0.000 0.264 775 N C -0.732 174.656 175.510 -0.203 0.000 1.216 775 N CA -0.527 52.441 53.050 -0.136 0.000 0.943 775 N CB 0.596 39.019 38.487 -0.107 0.000 1.113 775 N HN 0.589 nan 8.380 nan 0.000 0.447 776 A N 2.142 124.748 122.820 -0.356 0.000 2.484 776 A HA 0.221 4.542 4.320 0.001 0.000 0.268 776 A C -1.080 176.327 177.584 -0.295 0.000 1.114 776 A CA 0.467 52.088 52.037 -0.693 0.000 0.780 776 A CB -0.538 17.885 19.000 -0.961 0.000 1.061 776 A HN 0.629 nan 8.150 nan 0.000 0.505 777 Y N 0.024 120.289 120.300 -0.058 0.000 2.669 777 Y HA 0.536 5.086 4.550 0.001 0.000 0.335 777 Y C 0.603 176.514 175.900 0.020 0.000 1.116 777 Y CA -0.527 57.552 58.100 -0.035 0.000 1.081 777 Y CB 2.087 40.520 38.460 -0.046 0.000 1.297 777 Y HN 0.482 nan 8.280 nan 0.000 0.484 778 T N 2.709 117.395 114.554 0.219 0.000 2.794 778 T HA 0.498 4.849 4.350 0.001 0.000 0.280 778 T C -1.239 173.504 174.700 0.071 0.000 0.987 778 T CA -0.507 61.671 62.100 0.130 0.000 0.993 778 T CB 0.386 69.299 68.868 0.075 0.000 0.939 778 T HN 0.161 nan 8.240 nan 0.000 0.449 779 L N 3.526 124.764 121.223 0.025 0.000 2.264 779 L HA 0.506 4.846 4.340 0.001 0.000 0.289 779 L C 0.394 177.140 176.870 -0.207 0.000 1.044 779 L CA 0.176 54.974 54.840 -0.070 0.000 0.807 779 L CB 1.156 43.254 42.059 0.065 0.000 1.192 779 L HN 0.603 nan 8.230 nan 0.000 0.425 780 S N 2.679 118.124 115.700 -0.426 0.000 2.648 780 S HA 0.684 5.155 4.470 0.001 0.000 0.305 780 S C -0.962 173.392 174.600 -0.410 0.000 1.094 780 S CA -0.511 57.424 58.200 -0.442 0.000 0.983 780 S CB 1.919 64.855 63.200 -0.440 0.000 1.101 780 S HN 0.336 nan 8.310 nan 0.000 0.514 781 F N 1.274 121.053 119.950 -0.285 0.000 2.546 781 F HA 0.730 5.258 4.527 0.001 0.000 0.320 781 F C -0.308 175.568 175.800 0.126 0.000 1.076 781 F CA -0.637 57.337 58.000 -0.043 0.000 0.928 781 F CB 1.188 40.175 39.000 -0.022 0.000 1.189 781 F HN 0.458 nan 8.300 nan 0.000 0.465 782 R N 3.726 123.804 120.500 -0.704 0.000 2.668 782 R HA 0.372 4.713 4.340 0.001 0.000 0.272 782 R C -1.746 174.121 176.300 -0.722 0.000 1.019 782 R CA -1.247 54.586 56.100 -0.446 0.000 0.894 782 R CB 2.652 32.926 30.300 -0.043 0.000 1.228 782 R HN 0.665 nan 8.270 nan 0.000 0.460 783 K N 3.013 123.222 120.400 -0.320 0.000 2.324 783 K HA 0.501 4.822 4.320 0.001 0.000 0.253 783 K C -1.435 175.168 176.600 0.004 0.000 0.932 783 K CA -0.526 55.661 56.287 -0.166 0.000 0.799 783 K CB 1.013 33.520 32.500 0.012 0.000 1.154 783 K HN 0.420 nan 8.250 nan 0.000 0.425 784 F N 0.689 120.607 119.950 -0.053 0.000 2.629 784 F HA 0.490 5.018 4.527 0.001 0.000 0.316 784 F C -0.702 175.200 175.800 0.171 0.000 1.081 784 F CA -1.122 56.851 58.000 -0.045 0.000 0.954 784 F CB 0.791 39.679 39.000 -0.187 0.000 1.337 784 F HN 0.649 nan 8.300 nan 0.000 0.474 785 N N -0.261 118.648 118.700 0.349 0.000 2.741 785 N HA 0.161 4.901 4.740 0.001 0.000 0.310 785 N C 0.274 176.062 175.510 0.462 0.000 1.295 785 N CA -1.011 52.240 53.050 0.335 0.000 0.893 785 N CB 1.332 39.958 38.487 0.232 0.000 1.247 785 N HN 0.898 nan 8.380 nan 0.000 0.596 786 W N 0.651 122.095 121.300 0.241 0.000 2.338 786 W HA -0.193 4.467 4.660 0.001 0.000 0.304 786 W C 0.500 177.022 176.519 0.005 0.000 1.212 786 W CA 1.702 59.095 57.345 0.081 0.000 1.264 786 W CB -0.318 29.089 29.460 -0.088 0.000 1.142 786 W HN 0.612 nan 8.180 nan 0.000 0.512 787 D N -0.076 120.389 120.400 0.107 0.000 2.144 787 D HA -0.197 4.444 4.640 0.001 0.000 0.199 787 D C 1.800 178.052 176.300 -0.081 0.000 0.984 787 D CA 1.459 55.454 54.000 -0.007 0.000 0.834 787 D CB -0.964 39.897 40.800 0.103 0.000 0.955 787 D HN 0.176 nan 8.370 nan 0.000 0.465 788 F N 1.235 121.141 119.950 -0.074 0.000 2.134 788 F HA -0.140 4.388 4.527 0.001 0.000 0.299 788 F C 2.016 177.668 175.800 -0.247 0.000 1.097 788 F CA 0.772 58.706 58.000 -0.108 0.000 1.264 788 F CB -0.239 38.755 39.000 -0.009 0.000 1.001 788 F HN -0.098 nan 8.300 nan 0.000 0.479 789 L N 0.197 121.193 121.223 -0.378 0.000 2.109 789 L HA -0.052 4.289 4.340 0.001 0.000 0.207 789 L C 2.373 178.763 176.870 -0.800 0.000 1.086 789 L CA 2.098 56.555 54.840 -0.638 0.000 0.760 789 L CB -0.789 40.968 42.059 -0.505 0.000 0.910 789 L HN 0.316 nan 8.230 nan 0.000 0.437 790 S N -2.645 112.528 115.700 -0.878 0.000 2.511 790 S HA 0.190 4.661 4.470 0.001 0.000 0.214 790 S C 0.698 175.039 174.600 -0.432 0.000 0.997 790 S CA -0.425 57.321 58.200 -0.757 0.000 0.908 790 S CB -0.074 62.531 63.200 -0.993 0.000 0.803 790 S HN 0.302 nan 8.310 nan 0.000 0.504 791 K N 1.606 121.780 120.400 -0.377 0.000 2.208 791 K HA 0.422 4.743 4.320 0.001 0.000 0.247 791 K C -1.205 175.240 176.600 -0.257 0.000 0.953 791 K CA -0.883 55.260 56.287 -0.241 0.000 0.837 791 K CB 0.765 33.175 32.500 -0.151 0.000 1.131 791 K HN 0.095 nan 8.250 nan 0.000 0.431 792 D N 1.470 121.763 120.400 -0.178 0.000 2.378 792 D HA 0.067 4.708 4.640 0.001 0.000 0.238 792 D C 0.400 176.606 176.300 -0.157 0.000 1.180 792 D CA 0.280 54.182 54.000 -0.163 0.000 0.895 792 D CB 0.614 41.353 40.800 -0.103 0.000 1.192 792 D HN 0.219 nan 8.370 nan 0.000 0.438 793 L N 0.000 121.132 121.223 -0.152 0.000 2.949 793 L HA 0.000 4.341 4.340 0.001 0.000 0.249 793 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 793 L CB 0.000 41.986 42.059 -0.122 0.000 0.961 793 L HN 0.000 nan 8.230 nan 0.000 0.502