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 2w2c_1_N DATA FIRST_RESID 336 DATA SEQUENCE TTIEDEDVKA RKQEIIKVTE QLIEAINNGD FEAYTKICDP GLTAFEPEAL DATA SEQUENCE GNLVEGMDFH RFYFENAXXX XXKPIHTIIL NPHVHLVGDD AACIAYIRLT DATA SEQUENCE QYMDGSGMPK TMQSEETRVW HRRDGKWQNV HFHRSG 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 336 T HA 0.000 nan 4.350 nan 0.000 0.228 336 T C 0.000 174.703 174.700 0.005 0.000 1.109 336 T CA 0.000 62.104 62.100 0.006 0.000 1.349 336 T CB 0.000 68.871 68.868 0.005 0.000 0.612 337 T N 1.057 115.613 114.554 0.003 0.000 2.622 337 T HA -0.040 4.311 4.350 0.000 0.000 0.266 337 T C 2.006 176.706 174.700 0.000 0.000 1.047 337 T CA 2.191 64.291 62.100 0.001 0.000 1.159 337 T CB -0.708 68.160 68.868 0.000 0.000 0.863 337 T HN 0.443 nan 8.240 nan 0.000 0.422 338 I N 1.305 121.876 120.570 0.001 0.000 2.315 338 I HA -0.143 4.027 4.170 0.000 0.000 0.251 338 I C 2.743 178.861 176.117 0.002 0.000 1.125 338 I CA 1.661 62.962 61.300 0.001 0.000 1.392 338 I CB -1.246 36.756 38.000 0.003 0.000 1.065 338 I HN 0.397 nan 8.210 nan 0.000 0.424 339 E N 0.796 120.999 120.200 0.005 0.000 2.150 339 E HA -0.201 4.149 4.350 0.000 0.000 0.193 339 E C 1.617 178.218 176.600 0.003 0.000 0.985 339 E CA 1.303 57.707 56.400 0.007 0.000 0.814 339 E CB -0.278 29.428 29.700 0.011 0.000 0.752 339 E HN 0.517 nan 8.360 nan 0.000 0.466 340 D N 0.441 120.840 120.400 -0.001 0.000 2.104 340 D HA -0.156 4.484 4.640 0.000 0.000 0.194 340 D C 2.005 178.298 176.300 -0.011 0.000 0.994 340 D CA 1.639 55.635 54.000 -0.006 0.000 0.830 340 D CB -0.313 40.482 40.800 -0.008 0.000 0.959 340 D HN 0.552 nan 8.370 nan 0.000 0.452 341 E N 0.677 120.871 120.200 -0.009 0.000 2.028 341 E HA -0.142 4.209 4.350 0.000 0.000 0.191 341 E C 1.763 178.357 176.600 -0.010 0.000 0.988 341 E CA 0.757 57.150 56.400 -0.012 0.000 0.799 341 E CB 0.005 29.700 29.700 -0.009 0.000 0.755 341 E HN 0.160 nan 8.360 nan 0.000 0.447 342 D N 0.620 121.017 120.400 -0.003 0.000 2.160 342 D HA -0.197 4.444 4.640 0.000 0.000 0.189 342 D C 2.099 178.399 176.300 0.000 0.000 1.003 342 D CA 1.321 55.322 54.000 0.002 0.000 0.846 342 D CB -0.416 40.389 40.800 0.009 0.000 0.949 342 D HN 0.010 nan 8.370 nan 0.000 0.446 343 V N 1.148 121.061 119.914 -0.002 0.000 2.343 343 V HA -0.271 3.849 4.120 0.000 0.000 0.247 343 V C 2.751 178.828 176.094 -0.028 0.000 1.051 343 V CA 2.736 65.032 62.300 -0.008 0.000 1.036 343 V CB -0.874 30.946 31.823 -0.006 0.000 0.654 343 V HN 0.373 nan 8.190 nan 0.000 0.451 344 K N 0.337 120.718 120.400 -0.032 0.000 2.009 344 K HA -0.182 4.138 4.320 0.000 0.000 0.210 344 K C 2.273 178.843 176.600 -0.051 0.000 1.049 344 K CA 2.184 58.443 56.287 -0.046 0.000 0.929 344 K CB -1.396 31.079 32.500 -0.041 0.000 0.714 344 K HN 0.608 nan 8.250 nan 0.000 0.440 345 A N 0.874 123.672 122.820 -0.037 0.000 1.902 345 A HA -0.150 4.171 4.320 0.000 0.000 0.217 345 A C 2.438 179.997 177.584 -0.042 0.000 1.181 345 A CA 1.672 53.687 52.037 -0.036 0.000 0.623 345 A CB -0.356 18.632 19.000 -0.020 0.000 0.818 345 A HN 0.544 nan 8.150 nan 0.000 0.443 346 R N -0.256 120.228 120.500 -0.027 0.000 2.081 346 R HA -0.118 4.222 4.340 0.000 0.000 0.235 346 R C 2.182 178.423 176.300 -0.099 0.000 1.131 346 R CA 1.683 57.770 56.100 -0.021 0.000 0.960 346 R CB -0.270 30.039 30.300 0.016 0.000 0.856 346 R HN 0.533 nan 8.270 nan 0.000 0.436 347 K N 0.113 120.451 120.400 -0.104 0.000 2.057 347 K HA -0.147 4.173 4.320 0.000 0.000 0.207 347 K C 2.152 178.642 176.600 -0.183 0.000 1.049 347 K CA 0.933 57.130 56.287 -0.149 0.000 0.931 347 K CB -0.032 32.396 32.500 -0.119 0.000 0.714 347 K HN 0.085 nan 8.250 nan 0.000 0.440 348 Q N 1.000 120.713 119.800 -0.144 0.000 2.135 348 Q HA -0.214 4.126 4.340 0.000 0.000 0.204 348 Q C 1.895 177.777 176.000 -0.196 0.000 0.981 348 Q CA 1.433 57.147 55.803 -0.149 0.000 0.856 348 Q CB -0.119 28.557 28.738 -0.103 0.000 0.902 348 Q HN 0.423 nan 8.270 nan 0.000 0.425 349 E N -0.345 119.736 120.200 -0.198 0.000 2.085 349 E HA -0.170 4.180 4.350 0.000 0.000 0.194 349 E C 1.797 178.113 176.600 -0.473 0.000 0.994 349 E CA 0.769 57.029 56.400 -0.235 0.000 0.801 349 E CB 0.121 29.751 29.700 -0.117 0.000 0.743 349 E HN 0.201 nan 8.360 nan 0.000 0.453 350 I N 0.877 121.090 120.570 -0.596 0.000 2.286 350 I HA -0.223 3.948 4.170 0.000 0.000 0.245 350 I C 2.365 178.116 176.117 -0.611 0.000 1.104 350 I CA 1.073 61.873 61.300 -0.835 0.000 1.397 350 I CB -0.897 36.680 38.000 -0.705 0.000 1.072 350 I HN 0.242 nan 8.210 nan 0.000 0.417 351 I N 0.662 121.001 120.570 -0.386 0.000 2.226 351 I HA -0.338 3.832 4.170 0.000 0.000 0.245 351 I C 2.820 178.768 176.117 -0.281 0.000 1.100 351 I CA 1.380 62.502 61.300 -0.296 0.000 1.374 351 I CB -0.438 37.431 38.000 -0.218 0.000 1.057 351 I HN 0.130 nan 8.210 nan 0.000 0.413 352 K N 0.408 120.649 120.400 -0.266 0.000 2.057 352 K HA -0.130 4.190 4.320 0.000 0.000 0.207 352 K C 2.011 178.474 176.600 -0.228 0.000 1.049 352 K CA 1.531 57.695 56.287 -0.204 0.000 0.931 352 K CB -0.762 31.643 32.500 -0.158 0.000 0.714 352 K HN 0.311 nan 8.250 nan 0.000 0.440 353 V N 0.876 120.568 119.914 -0.371 0.000 2.453 353 V HA -0.159 3.962 4.120 0.000 0.000 0.247 353 V C 2.290 178.218 176.094 -0.276 0.000 1.048 353 V CA 2.685 64.746 62.300 -0.399 0.000 1.049 353 V CB -0.703 30.681 31.823 -0.731 0.000 0.672 353 V HN 0.721 nan 8.190 nan 0.000 0.457 354 T N -0.149 114.221 114.554 -0.306 0.000 2.759 354 T HA -0.216 4.135 4.350 0.000 0.000 0.269 354 T C 1.669 176.350 174.700 -0.031 0.000 1.042 354 T CA 1.935 64.051 62.100 0.027 0.000 1.140 354 T CB -0.253 68.576 68.868 -0.065 0.000 0.864 354 T HN 0.629 nan 8.240 nan 0.000 0.455 355 E N 0.924 121.052 120.200 -0.120 0.000 2.110 355 E HA -0.147 4.203 4.350 0.000 0.000 0.193 355 E C 2.505 179.088 176.600 -0.029 0.000 0.988 355 E CA 0.928 57.272 56.400 -0.093 0.000 0.804 355 E CB -0.104 29.529 29.700 -0.112 0.000 0.745 355 E HN 0.587 nan 8.360 nan 0.000 0.458 356 Q N 0.195 119.986 119.800 -0.015 0.000 2.119 356 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 356 Q C 2.246 178.299 176.000 0.089 0.000 0.972 356 Q CA 0.678 56.499 55.803 0.029 0.000 0.847 356 Q CB -0.060 28.691 28.738 0.022 0.000 0.903 356 Q HN 0.172 nan 8.270 nan 0.000 0.433 357 L N 1.005 122.310 121.223 0.137 0.000 1.994 357 L HA -0.182 4.159 4.340 0.000 0.000 0.208 357 L C 1.993 178.972 176.870 0.182 0.000 1.071 357 L CA 1.656 56.618 54.840 0.202 0.000 0.745 357 L CB -0.514 41.708 42.059 0.271 0.000 0.892 357 L HN 0.218 nan 8.230 nan 0.000 0.431 358 I N -0.477 120.160 120.570 0.112 0.000 2.286 358 I HA -0.281 3.889 4.170 0.000 0.000 0.248 358 I C 2.478 178.629 176.117 0.057 0.000 1.115 358 I CA 1.457 62.798 61.300 0.068 0.000 1.392 358 I CB -0.892 37.117 38.000 0.016 0.000 1.065 358 I HN 0.514 nan 8.210 nan 0.000 0.418 359 E N 1.038 121.271 120.200 0.054 0.000 2.106 359 E HA -0.168 4.183 4.350 0.000 0.000 0.192 359 E C 2.337 178.991 176.600 0.091 0.000 0.984 359 E CA 1.121 57.551 56.400 0.050 0.000 0.806 359 E CB 0.127 29.849 29.700 0.038 0.000 0.750 359 E HN 0.450 nan 8.360 nan 0.000 0.458 360 A N 1.112 124.018 122.820 0.143 0.000 1.877 360 A HA -0.193 4.127 4.320 0.000 0.000 0.216 360 A C 2.115 179.855 177.584 0.259 0.000 1.186 360 A CA 1.337 53.504 52.037 0.216 0.000 0.620 360 A CB -0.667 18.499 19.000 0.278 0.000 0.822 360 A HN 0.273 nan 8.150 nan 0.000 0.443 361 I N 0.173 120.878 120.570 0.224 0.000 2.091 361 I HA -0.319 3.851 4.170 0.000 0.000 0.239 361 I C 2.082 178.159 176.117 -0.067 0.000 1.061 361 I CA 1.603 62.929 61.300 0.044 0.000 1.317 361 I CB -0.554 37.429 38.000 -0.029 0.000 1.031 361 I HN 0.303 nan 8.210 nan 0.000 0.401 362 N N 0.977 119.667 118.700 -0.017 0.000 2.289 362 N HA -0.152 4.588 4.740 0.000 0.000 0.184 362 N C 1.366 176.874 175.510 -0.004 0.000 1.016 362 N CA 1.103 54.136 53.050 -0.027 0.000 0.872 362 N CB -0.591 37.893 38.487 -0.006 0.000 0.973 362 N HN 0.368 nan 8.380 nan 0.000 0.433 363 N N 0.025 118.750 118.700 0.042 0.000 2.467 363 N HA 0.055 4.795 4.740 0.000 0.000 0.184 363 N C 0.806 176.368 175.510 0.086 0.000 1.106 363 N CA 0.668 53.756 53.050 0.064 0.000 0.892 363 N CB -0.054 38.486 38.487 0.087 0.000 0.969 363 N HN 0.286 nan 8.380 nan 0.000 0.454 364 G N 1.086 109.934 108.800 0.080 0.000 2.221 364 G HA2 -0.263 3.697 3.960 0.000 0.000 0.265 364 G HA3 -0.263 3.697 3.960 0.000 0.000 0.265 364 G C -0.446 174.705 174.900 0.418 0.000 1.041 364 G CA 0.256 45.441 45.100 0.142 0.000 0.807 364 G HN 0.372 nan 8.290 nan 0.000 0.502 365 D N -0.581 120.077 120.400 0.429 0.000 2.479 365 D HA 0.393 5.033 4.640 0.000 0.000 0.218 365 D C 1.088 177.581 176.300 0.321 0.000 1.131 365 D CA -1.013 53.184 54.000 0.328 0.000 0.916 365 D CB -0.154 40.770 40.800 0.207 0.000 1.022 365 D HN 0.022 nan 8.370 nan 0.000 0.515 366 F N 3.437 123.395 119.950 0.014 0.000 2.186 366 F HA -0.096 4.431 4.527 0.000 0.000 0.299 366 F C 2.193 177.923 175.800 -0.117 0.000 1.090 366 F CA 2.017 59.786 58.000 -0.384 0.000 1.307 366 F CB -0.281 38.476 39.000 -0.406 0.000 1.019 366 F HN 0.467 nan 8.300 nan 0.000 0.489 367 E N 0.600 120.789 120.200 -0.018 0.000 2.038 367 E HA -0.195 4.155 4.350 0.000 0.000 0.195 367 E C 2.336 178.877 176.600 -0.098 0.000 1.000 367 E CA 1.813 58.165 56.400 -0.081 0.000 0.803 367 E CB -1.573 28.135 29.700 0.014 0.000 0.750 367 E HN 0.535 nan 8.360 nan 0.000 0.448 368 A N -0.655 122.162 122.820 -0.006 0.000 1.883 368 A HA -0.071 4.250 4.320 0.000 0.000 0.217 368 A C 2.312 179.899 177.584 0.005 0.000 1.186 368 A CA 1.893 53.944 52.037 0.023 0.000 0.624 368 A CB -0.814 18.238 19.000 0.086 0.000 0.822 368 A HN 0.692 nan 8.150 nan 0.000 0.444 369 Y N 1.181 121.396 120.300 -0.141 0.000 2.165 369 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 369 Y C 2.703 178.426 175.900 -0.295 0.000 1.155 369 Y CA 2.325 60.315 58.100 -0.182 0.000 1.164 369 Y CB -0.706 37.602 38.460 -0.253 0.000 0.978 369 Y HN 0.316 nan 8.280 nan 0.000 0.513 370 T N -0.653 113.643 114.554 -0.430 0.000 2.746 370 T HA -0.197 4.153 4.350 0.000 0.000 0.267 370 T C 2.061 176.603 174.700 -0.263 0.000 1.039 370 T CA 1.764 63.593 62.100 -0.451 0.000 1.142 370 T CB -0.242 68.315 68.868 -0.518 0.000 0.866 370 T HN 0.116 nan 8.240 nan 0.000 0.444 371 K N 0.687 120.982 120.400 -0.176 0.000 2.147 371 K HA 0.136 4.456 4.320 0.000 0.000 0.205 371 K C 2.105 178.664 176.600 -0.067 0.000 1.049 371 K CA 0.584 56.816 56.287 -0.092 0.000 0.936 371 K CB -0.523 31.949 32.500 -0.047 0.000 0.722 371 K HN 0.560 nan 8.250 nan 0.000 0.446 372 I N -0.582 119.930 120.570 -0.096 0.000 3.419 372 I HA 0.037 4.207 4.170 0.000 0.000 0.286 372 I C 0.550 176.605 176.117 -0.104 0.000 1.268 372 I CA -0.036 61.254 61.300 -0.018 0.000 1.414 372 I CB 0.208 38.231 38.000 0.039 0.000 1.074 372 I HN 0.151 nan 8.210 nan 0.000 0.457 373 C N 1.480 120.617 119.300 -0.273 0.000 2.341 373 C HA 0.235 4.696 4.460 0.000 0.000 0.338 373 C C 0.580 175.480 174.990 -0.150 0.000 1.257 373 C CA -1.059 57.780 59.018 -0.299 0.000 1.883 373 C CB 0.949 28.386 27.740 -0.505 0.000 2.334 373 C HN 0.324 nan 8.230 nan 0.000 0.524 374 D N 3.102 123.452 120.400 -0.084 0.000 2.488 374 D HA 0.022 4.662 4.640 0.000 0.000 0.238 374 D C -1.429 174.852 176.300 -0.033 0.000 1.138 374 D CA -0.680 53.305 54.000 -0.025 0.000 0.873 374 D CB 1.217 42.022 40.800 0.008 0.000 1.183 374 D HN 0.281 nan 8.370 nan 0.000 0.458 375 P HA 0.006 nan 4.420 nan 0.000 0.223 375 P C 0.759 178.073 177.300 0.024 0.000 1.144 375 P CA 0.736 63.838 63.100 0.003 0.000 0.783 375 P CB 0.217 31.921 31.700 0.007 0.000 0.771 376 G N -0.695 108.113 108.800 0.013 0.000 3.820 376 G HA2 0.210 4.170 3.960 0.000 0.000 0.293 376 G HA3 0.210 4.170 3.960 0.000 0.000 0.293 376 G C -0.081 174.825 174.900 0.009 0.000 1.152 376 G CA -0.262 44.845 45.100 0.012 0.000 0.921 376 G HN 0.168 nan 8.290 nan 0.000 0.544 377 L N 2.860 124.095 121.223 0.021 0.000 2.578 377 L HA 0.346 4.686 4.340 0.000 0.000 0.279 377 L C 0.672 177.554 176.870 0.020 0.000 1.227 377 L CA 0.375 55.227 54.840 0.020 0.000 0.900 377 L CB 0.389 42.469 42.059 0.035 0.000 1.144 377 L HN 0.141 nan 8.230 nan 0.000 0.496 378 T N 3.010 117.552 114.554 -0.019 0.000 2.856 378 T HA 0.904 5.254 4.350 0.000 0.000 0.283 378 T C -0.451 174.054 174.700 -0.326 0.000 1.008 378 T CA -0.291 61.750 62.100 -0.098 0.000 0.997 378 T CB 1.671 70.513 68.868 -0.043 0.000 0.992 378 T HN 1.003 nan 8.240 nan 0.000 0.454 379 A N 2.039 124.545 122.820 -0.524 0.000 2.449 379 A HA 0.767 5.087 4.320 0.000 0.000 0.302 379 A C -1.510 175.620 177.584 -0.757 0.000 1.048 379 A CA -0.833 50.625 52.037 -0.964 0.000 0.708 379 A CB 1.170 19.491 19.000 -1.131 0.000 1.274 379 A HN 0.692 nan 8.150 nan 0.000 0.410 380 F N 1.347 120.892 119.950 -0.675 0.000 2.427 380 F HA 0.577 5.104 4.527 0.001 0.000 0.346 380 F C 0.560 176.150 175.800 -0.349 0.000 1.120 380 F CA -0.323 57.369 58.000 -0.514 0.000 1.033 380 F CB 1.819 40.350 39.000 -0.782 0.000 1.126 380 F HN 0.737 nan 8.300 nan 0.000 0.462 381 E N 3.421 123.627 120.200 0.010 0.000 2.390 381 E HA 0.405 4.755 4.350 0.000 0.000 0.280 381 E C -2.800 173.838 176.600 0.064 0.000 0.992 381 E CA -2.118 54.338 56.400 0.093 0.000 0.790 381 E CB 1.833 31.655 29.700 0.204 0.000 1.248 381 E HN 0.099 nan 8.360 nan 0.000 0.447 382 P HA -0.205 nan 4.420 nan 0.000 0.217 382 P C 0.494 177.837 177.300 0.072 0.000 1.151 382 P CA 1.422 64.554 63.100 0.053 0.000 0.849 382 P CB 0.187 31.916 31.700 0.048 0.000 0.787 383 E N -0.589 119.674 120.200 0.105 0.000 2.208 383 E HA -0.019 4.331 4.350 0.000 0.000 0.193 383 E C 1.919 178.690 176.600 0.285 0.000 0.988 383 E CA 1.047 57.562 56.400 0.191 0.000 0.828 383 E CB -0.901 28.890 29.700 0.152 0.000 0.763 383 E HN 0.177 nan 8.360 nan 0.000 0.478 384 A N 0.545 123.434 122.820 0.114 0.000 2.235 384 A HA 0.083 4.404 4.320 0.000 0.000 0.208 384 A C 0.685 178.252 177.584 -0.028 0.000 1.172 384 A CA 0.053 52.025 52.037 -0.109 0.000 0.786 384 A CB -0.557 18.186 19.000 -0.428 0.000 0.804 384 A HN 0.303 nan 8.150 nan 0.000 0.479 385 L N -2.578 118.662 121.223 0.027 0.000 3.737 385 L HA -0.335 4.005 4.340 0.000 0.000 0.418 385 L C 1.297 178.164 176.870 -0.006 0.000 1.216 385 L CA 0.387 55.239 54.840 0.020 0.000 0.915 385 L CB -2.095 39.983 42.059 0.033 0.000 1.834 385 L HN 0.911 nan 8.230 nan 0.000 0.943 386 G N -1.883 106.906 108.800 -0.019 0.000 2.217 386 G HA2 -0.251 3.709 3.960 0.000 0.000 0.246 386 G HA3 -0.251 3.709 3.960 0.000 0.000 0.246 386 G C 0.260 175.172 174.900 0.019 0.000 0.990 386 G CA 0.272 45.351 45.100 -0.034 0.000 0.627 386 G HN 0.460 nan 8.290 nan 0.000 0.522 387 N N 0.231 118.943 118.700 0.021 0.000 2.509 387 N HA 0.480 5.221 4.740 0.000 0.000 0.287 387 N C -0.440 175.097 175.510 0.045 0.000 1.121 387 N CA -0.492 52.573 53.050 0.025 0.000 0.977 387 N CB 2.004 40.455 38.487 -0.060 0.000 1.167 387 N HN 0.213 nan 8.380 nan 0.000 0.476 388 L N 2.700 123.911 121.223 -0.021 0.000 2.315 388 L HA 0.176 4.516 4.340 0.000 0.000 0.283 388 L C -0.203 176.474 176.870 -0.321 0.000 1.089 388 L CA -0.388 54.225 54.840 -0.378 0.000 0.833 388 L CB 0.313 42.051 42.059 -0.534 0.000 1.170 388 L HN 0.300 nan 8.230 nan 0.000 0.442 389 V N 2.114 121.794 119.914 -0.390 0.000 2.716 389 V HA 0.670 4.790 4.120 0.000 0.000 0.304 389 V C -0.258 175.707 176.094 -0.215 0.000 1.053 389 V CA -0.790 61.304 62.300 -0.343 0.000 0.984 389 V CB 1.587 33.051 31.823 -0.598 0.000 1.021 389 V HN 0.860 nan 8.190 nan 0.000 0.467 390 E N 1.136 121.272 120.200 -0.106 0.000 2.248 390 E HA 0.614 4.964 4.350 0.000 0.000 0.267 390 E C 0.121 176.757 176.600 0.060 0.000 0.877 390 E CA 0.241 56.622 56.400 -0.031 0.000 0.759 390 E CB 1.779 31.451 29.700 -0.045 0.000 1.182 390 E HN 1.678 nan 8.360 nan 0.000 0.418 391 G N 2.786 111.651 108.800 0.109 0.000 2.693 391 G HA2 -0.240 3.721 3.960 0.000 0.000 0.226 391 G HA3 -0.240 3.721 3.960 0.000 0.000 0.226 391 G C 0.425 175.519 174.900 0.323 0.000 1.354 391 G CA 0.021 45.219 45.100 0.165 0.000 0.873 391 G HN 0.477 nan 8.290 nan 0.000 0.562 392 M N -0.253 119.546 119.600 0.332 0.000 2.492 392 M HA 0.118 4.599 4.480 0.000 0.000 0.255 392 M C 1.850 178.442 176.300 0.487 0.000 1.139 392 M CA 1.181 56.794 55.300 0.522 0.000 1.096 392 M CB -1.016 31.837 32.600 0.421 0.000 1.360 392 M HN 0.647 nan 8.290 nan 0.000 0.480 393 D N 0.918 121.499 120.400 0.301 0.000 2.154 393 D HA -0.244 4.397 4.640 0.000 0.000 0.190 393 D C 1.737 178.151 176.300 0.191 0.000 1.003 393 D CA 1.522 55.646 54.000 0.206 0.000 0.849 393 D CB -0.202 40.686 40.800 0.147 0.000 0.942 393 D HN 0.318 nan 8.370 nan 0.000 0.446 394 F N 0.396 120.359 119.950 0.021 0.000 2.171 394 F HA -0.167 4.360 4.527 0.000 0.000 0.300 394 F C 2.402 178.229 175.800 0.045 0.000 1.090 394 F CA 1.615 59.573 58.000 -0.069 0.000 1.293 394 F CB -0.169 38.686 39.000 -0.242 0.000 1.013 394 F HN 0.165 nan 8.300 nan 0.000 0.486 395 H N -0.396 118.945 119.070 0.451 0.000 2.436 395 H HA -0.021 4.535 4.556 0.000 0.000 0.294 395 H C 2.350 177.868 175.328 0.317 0.000 1.048 395 H CA 1.135 57.472 56.048 0.482 0.000 1.353 395 H CB -0.592 29.539 29.762 0.614 0.000 1.414 395 H HN 0.307 nan 8.280 nan 0.000 0.536 396 R N 0.740 121.320 120.500 0.133 0.000 2.117 396 R HA -0.195 4.145 4.340 0.000 0.000 0.243 396 R C 2.087 178.281 176.300 -0.176 0.000 1.143 396 R CA 1.396 57.236 56.100 -0.434 0.000 0.968 396 R CB -0.491 29.549 30.300 -0.433 0.000 0.863 396 R HN 0.192 nan 8.270 nan 0.000 0.444 397 F N 0.372 120.183 119.950 -0.232 0.000 2.171 397 F HA -0.225 4.302 4.527 0.000 0.000 0.300 397 F C 1.470 177.066 175.800 -0.340 0.000 1.090 397 F CA 1.563 59.363 58.000 -0.333 0.000 1.293 397 F CB -0.269 38.434 39.000 -0.495 0.000 1.013 397 F HN 0.031 nan 8.300 nan 0.000 0.486 398 Y N -0.975 119.357 120.300 0.053 0.000 2.181 398 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 398 Y C 2.247 178.067 175.900 -0.133 0.000 1.146 398 Y CA 1.941 60.018 58.100 -0.038 0.000 1.164 398 Y CB -1.081 37.359 38.460 -0.032 0.000 0.982 398 Y HN 0.035 nan 8.280 nan 0.000 0.515 399 F N 0.179 120.090 119.950 -0.065 0.000 2.102 399 F HA -0.189 4.338 4.527 0.000 0.000 0.298 399 F C 2.279 177.969 175.800 -0.183 0.000 1.105 399 F CA 1.595 59.527 58.000 -0.113 0.000 1.239 399 F CB -0.453 38.460 39.000 -0.146 0.000 0.991 399 F HN 0.024 nan 8.300 nan 0.000 0.474 400 E N -0.388 119.752 120.200 -0.100 0.000 2.265 400 E HA -0.146 4.204 4.350 0.000 0.000 0.196 400 E C 0.794 177.236 176.600 -0.263 0.000 0.996 400 E CA 0.885 57.166 56.400 -0.199 0.000 0.832 400 E CB -0.096 29.432 29.700 -0.287 0.000 0.756 400 E HN 0.436 nan 8.360 nan 0.000 0.491 401 N N -0.772 117.716 118.700 -0.354 0.000 2.194 401 N HA 0.195 4.935 4.740 0.000 0.000 0.231 401 N C -0.577 174.799 175.510 -0.224 0.000 1.247 401 N CA 0.009 52.838 53.050 -0.369 0.000 0.884 401 N CB 1.615 39.691 38.487 -0.685 0.000 1.146 401 N HN -0.050 nan 8.380 nan 0.000 0.516 409 P HA 0.634 nan 4.420 nan 0.000 0.271 409 P C -0.259 177.095 177.300 0.089 0.000 1.233 409 P CA -0.356 62.779 63.100 0.060 0.000 0.789 409 P CB 0.759 32.487 31.700 0.047 0.000 0.951 410 I N -0.111 120.518 120.570 0.100 0.000 2.752 410 I HA 0.218 4.389 4.170 0.000 0.000 0.295 410 I C -0.976 175.238 176.117 0.163 0.000 1.219 410 I CA -0.650 60.726 61.300 0.128 0.000 1.030 410 I CB 2.502 40.555 38.000 0.088 0.000 1.259 410 I HN 0.526 nan 8.210 nan 0.000 0.423 411 H N 2.694 121.797 119.070 0.055 0.000 2.771 411 H HA 0.589 5.145 4.556 0.000 0.000 0.361 411 H C -1.342 174.016 175.328 0.050 0.000 1.108 411 H CA -0.043 56.029 56.048 0.040 0.000 1.201 411 H CB 2.048 31.826 29.762 0.028 0.000 1.681 411 H HN 0.476 nan 8.280 nan 0.000 0.534 412 T N 5.620 119.920 114.554 -0.424 0.000 2.888 412 T HA 0.532 4.882 4.350 0.000 0.000 0.284 412 T C -0.267 174.220 174.700 -0.356 0.000 1.017 412 T CA -0.606 61.345 62.100 -0.247 0.000 1.022 412 T CB 0.715 69.500 68.868 -0.138 0.000 1.013 412 T HN 0.416 nan 8.240 nan 0.000 0.465 413 I N 2.548 123.051 120.570 -0.112 0.000 2.466 413 I HA 0.427 4.597 4.170 0.000 0.000 0.289 413 I C -0.571 175.544 176.117 -0.004 0.000 1.026 413 I CA -0.811 60.458 61.300 -0.052 0.000 1.078 413 I CB 1.941 39.971 38.000 0.049 0.000 1.249 413 I HN 0.483 nan 8.210 nan 0.000 0.429 414 I N 6.756 127.296 120.570 -0.049 0.000 2.322 414 I HA 0.181 4.351 4.170 0.000 0.000 0.292 414 I C -0.622 175.506 176.117 0.017 0.000 1.060 414 I CA -0.346 60.920 61.300 -0.057 0.000 1.309 414 I CB 0.813 38.640 38.000 -0.288 0.000 1.415 414 I HN 0.293 nan 8.210 nan 0.000 0.492 415 L N 7.788 129.081 121.223 0.116 0.000 2.307 415 L HA 0.392 4.732 4.340 0.000 0.000 0.284 415 L C 0.514 177.464 176.870 0.133 0.000 1.023 415 L CA -0.082 54.818 54.840 0.100 0.000 0.810 415 L CB 0.766 42.886 42.059 0.101 0.000 1.231 415 L HN 0.620 nan 8.230 nan 0.000 0.423 416 N N 2.278 121.034 118.700 0.093 0.000 2.740 416 N HA -0.129 4.611 4.740 0.000 0.000 0.248 416 N C -2.463 173.164 175.510 0.195 0.000 1.062 416 N CA 0.549 53.674 53.050 0.124 0.000 0.704 416 N CB -0.787 37.794 38.487 0.158 0.000 0.968 416 N HN 0.394 nan 8.380 nan 0.000 0.547 417 P HA 0.127 nan 4.420 nan 0.000 0.271 417 P C -0.678 176.653 177.300 0.053 0.000 1.216 417 P CA 0.566 63.755 63.100 0.149 0.000 0.771 417 P CB 0.401 32.104 31.700 0.005 0.000 0.864 418 H N 0.369 119.461 119.070 0.036 0.000 2.505 418 H HA 0.457 5.013 4.556 0.000 0.000 0.338 418 H C -0.348 174.937 175.328 -0.073 0.000 1.057 418 H CA -0.733 55.283 56.048 -0.053 0.000 1.202 418 H CB 1.433 31.156 29.762 -0.066 0.000 1.466 418 H HN 0.034 nan 8.280 nan 0.000 0.499 419 V N 4.443 124.306 119.914 -0.085 0.000 2.495 419 V HA 0.219 4.339 4.120 0.000 0.000 0.298 419 V C -0.219 175.765 176.094 -0.182 0.000 1.031 419 V CA -0.813 61.444 62.300 -0.073 0.000 0.871 419 V CB 1.261 33.027 31.823 -0.096 0.000 0.988 419 V HN 0.808 nan 8.190 nan 0.000 0.432 420 H N 4.985 124.099 119.070 0.073 0.000 2.476 420 H HA 0.490 5.046 4.556 0.000 0.000 0.328 420 H C -0.673 174.689 175.328 0.057 0.000 1.073 420 H CA -0.458 55.630 56.048 0.067 0.000 1.229 420 H CB 1.983 31.794 29.762 0.081 0.000 1.432 420 H HN 0.432 nan 8.280 nan 0.000 0.477 421 L N 3.558 124.874 121.223 0.155 0.000 2.265 421 L HA 0.211 4.551 4.340 0.000 0.000 0.288 421 L C 0.179 177.140 176.870 0.152 0.000 1.058 421 L CA -0.673 54.244 54.840 0.129 0.000 0.809 421 L CB 1.075 43.188 42.059 0.090 0.000 1.179 421 L HN 0.319 nan 8.230 nan 0.000 0.429 422 V N 3.111 123.124 119.914 0.165 0.000 2.326 422 V HA 0.574 4.694 4.120 0.000 0.000 0.254 422 V C 0.587 176.768 176.094 0.145 0.000 1.022 422 V CA -0.217 62.169 62.300 0.143 0.000 1.074 422 V CB 0.077 31.985 31.823 0.141 0.000 1.305 422 V HN 1.078 nan 8.190 nan 0.000 0.506 423 G N 1.946 110.821 108.800 0.126 0.000 2.756 423 G HA2 0.020 3.980 3.960 0.000 0.000 0.678 423 G HA3 0.020 3.980 3.960 0.000 0.000 0.678 423 G C 0.263 175.251 174.900 0.145 0.000 1.349 423 G CA 0.381 45.553 45.100 0.119 0.000 0.847 423 G HN 0.649 nan 8.290 nan 0.000 0.548 424 D N -0.614 119.853 120.400 0.112 0.000 2.144 424 D HA 0.039 4.679 4.640 0.000 0.000 0.199 424 D C 1.561 177.935 176.300 0.123 0.000 0.984 424 D CA 1.999 56.062 54.000 0.104 0.000 0.834 424 D CB -0.135 40.694 40.800 0.047 0.000 0.955 424 D HN 0.551 nan 8.370 nan 0.000 0.465 425 D N -0.571 119.888 120.400 0.098 0.000 2.463 425 D HA 0.517 5.157 4.640 0.000 0.000 0.224 425 D C -0.337 176.106 176.300 0.238 0.000 1.174 425 D CA 0.426 54.411 54.000 -0.024 0.000 0.829 425 D CB 0.864 41.581 40.800 -0.138 0.000 0.993 425 D HN 0.529 nan 8.370 nan 0.000 0.497 426 A N 0.254 123.351 122.820 0.462 0.000 2.427 426 A HA 0.808 5.128 4.320 0.000 0.000 0.298 426 A C -1.070 176.766 177.584 0.419 0.000 1.036 426 A CA -0.519 51.830 52.037 0.519 0.000 0.701 426 A CB 1.798 21.006 19.000 0.347 0.000 1.250 426 A HN 0.058 nan 8.150 nan 0.000 0.412 427 A N 0.331 123.366 122.820 0.358 0.000 2.594 427 A HA 0.876 5.196 4.320 0.000 0.000 0.291 427 A C -0.354 177.390 177.584 0.267 0.000 1.105 427 A CA -0.033 52.116 52.037 0.186 0.000 0.694 427 A CB 0.832 19.777 19.000 -0.092 0.000 1.291 427 A HN 2.567 nan 8.150 nan 0.000 0.410 428 C N 0.233 119.685 119.300 0.255 0.000 2.994 428 C HA 0.917 5.377 4.460 0.000 0.000 0.304 428 C C -0.744 174.424 174.990 0.297 0.000 1.273 428 C CA -0.758 58.448 59.018 0.312 0.000 1.537 428 C CB 0.504 28.403 27.740 0.265 0.000 2.001 428 C HN 1.175 nan 8.230 nan 0.000 0.471 429 I N 2.239 123.015 120.570 0.343 0.000 2.569 429 I HA 0.723 4.893 4.170 0.000 0.000 0.290 429 I C -0.429 175.914 176.117 0.377 0.000 1.088 429 I CA -0.380 61.115 61.300 0.325 0.000 1.047 429 I CB 1.894 40.086 38.000 0.321 0.000 1.237 429 I HN 1.215 nan 8.210 nan 0.000 0.421 430 A N 6.894 129.919 122.820 0.341 0.000 2.374 430 A HA 0.845 5.165 4.320 0.000 0.000 0.305 430 A C -1.686 176.079 177.584 0.303 0.000 1.053 430 A CA -0.343 51.825 52.037 0.217 0.000 0.726 430 A CB 1.030 20.108 19.000 0.130 0.000 1.229 430 A HN 0.792 nan 8.150 nan 0.000 0.431 431 Y N 0.400 120.754 120.300 0.089 0.000 2.656 431 Y HA 0.704 5.255 4.550 0.000 0.000 0.334 431 Y C -1.011 174.923 175.900 0.057 0.000 1.179 431 Y CA -1.725 56.422 58.100 0.078 0.000 1.050 431 Y CB 0.792 39.292 38.460 0.067 0.000 1.308 431 Y HN 0.385 nan 8.280 nan 0.000 0.456 432 I N 2.842 123.520 120.570 0.180 0.000 2.371 432 I HA 0.311 4.482 4.170 0.000 0.000 0.290 432 I C 0.127 176.386 176.117 0.235 0.000 1.028 432 I CA -0.227 61.139 61.300 0.111 0.000 1.345 432 I CB 1.128 39.183 38.000 0.091 0.000 1.407 432 I HN 0.734 nan 8.210 nan 0.000 0.501 433 R N 7.249 127.852 120.500 0.173 0.000 2.215 433 R HA 0.473 4.813 4.340 0.000 0.000 0.337 433 R C -1.167 175.207 176.300 0.123 0.000 1.010 433 R CA -0.513 55.720 56.100 0.222 0.000 0.871 433 R CB 0.517 30.947 30.300 0.216 0.000 1.134 433 R HN 0.586 nan 8.270 nan 0.000 0.477 434 L N 3.949 125.239 121.223 0.111 0.000 2.305 434 L HA 0.337 4.677 4.340 0.000 0.000 0.281 434 L C -0.179 176.746 176.870 0.092 0.000 1.085 434 L CA -0.269 54.627 54.840 0.094 0.000 0.813 434 L CB 1.891 44.003 42.059 0.088 0.000 1.157 434 L HN 0.672 nan 8.230 nan 0.000 0.436 435 T N 2.829 117.455 114.554 0.120 0.000 2.812 435 T HA 0.353 4.703 4.350 0.000 0.000 0.282 435 T C -0.476 174.358 174.700 0.223 0.000 0.990 435 T CA -0.635 61.554 62.100 0.149 0.000 0.960 435 T CB 1.548 70.497 68.868 0.135 0.000 0.948 435 T HN 0.468 nan 8.240 nan 0.000 0.438 436 Q N 2.437 122.353 119.800 0.192 0.000 2.271 436 Q HA 0.630 4.971 4.340 0.000 0.000 0.258 436 Q C -1.078 175.033 176.000 0.185 0.000 0.936 436 Q CA -0.848 55.034 55.803 0.131 0.000 0.909 436 Q CB 1.528 30.331 28.738 0.109 0.000 1.253 436 Q HN 0.824 nan 8.270 nan 0.000 0.440 437 Y N -1.070 119.254 120.300 0.039 0.000 2.705 437 Y HA 0.627 5.177 4.550 0.000 0.000 0.332 437 Y C -1.447 174.466 175.900 0.021 0.000 1.221 437 Y CA -1.604 56.513 58.100 0.029 0.000 1.059 437 Y CB 1.154 39.626 38.460 0.020 0.000 1.298 437 Y HN 0.292 nan 8.280 nan 0.000 0.459 438 M N 3.105 122.801 119.600 0.160 0.000 2.238 438 M HA 0.261 4.741 4.480 0.000 0.000 0.350 438 M C -1.052 175.362 176.300 0.190 0.000 1.138 438 M CA -0.634 54.701 55.300 0.059 0.000 1.040 438 M CB 1.048 33.684 32.600 0.060 0.000 1.639 438 M HN 0.923 nan 8.290 nan 0.000 0.451 439 D N 1.381 121.832 120.400 0.085 0.000 2.432 439 D HA 0.397 5.037 4.640 0.000 0.000 0.258 439 D C 1.236 177.597 176.300 0.102 0.000 1.146 439 D CA -0.432 53.669 54.000 0.168 0.000 1.015 439 D CB 0.325 41.192 40.800 0.113 0.000 1.107 439 D HN 0.647 nan 8.370 nan 0.000 0.529 440 G N -0.710 108.147 108.800 0.095 0.000 2.469 440 G HA2 -0.283 3.678 3.960 0.000 0.000 0.219 440 G HA3 -0.283 3.678 3.960 0.000 0.000 0.219 440 G C 1.621 176.544 174.900 0.040 0.000 1.150 440 G CA 1.436 46.571 45.100 0.058 0.000 0.763 440 G HN 0.762 nan 8.290 nan 0.000 0.561 441 S N -0.038 115.683 115.700 0.036 0.000 2.595 441 S HA 0.361 4.831 4.470 0.000 0.000 0.235 441 S C 1.933 176.541 174.600 0.014 0.000 0.974 441 S CA 1.203 59.415 58.200 0.021 0.000 0.942 441 S CB -0.425 62.785 63.200 0.016 0.000 0.766 441 S HN 1.706 nan 8.310 nan 0.000 0.536 442 G N -0.535 108.275 108.800 0.018 0.000 2.175 442 G HA2 -0.169 3.791 3.960 0.000 0.000 0.244 442 G HA3 -0.169 3.791 3.960 0.000 0.000 0.244 442 G C 0.082 174.981 174.900 -0.002 0.000 0.982 442 G CA 0.450 45.556 45.100 0.011 0.000 0.641 442 G HN 0.368 nan 8.290 nan 0.000 0.527 443 M N 0.889 120.481 119.600 -0.013 0.000 2.598 443 M HA 0.511 4.991 4.480 0.000 0.000 0.317 443 M C -2.604 173.645 176.300 -0.085 0.000 1.201 443 M CA -3.033 52.243 55.300 -0.039 0.000 0.971 443 M CB 0.904 33.482 32.600 -0.037 0.000 1.657 443 M HN -0.032 nan 8.290 nan 0.000 0.470 444 P HA 0.348 nan 4.420 nan 0.000 0.286 444 P C -0.893 176.262 177.300 -0.242 0.000 1.269 444 P CA -0.179 62.822 63.100 -0.167 0.000 0.787 444 P CB 1.100 32.736 31.700 -0.107 0.000 0.920 445 K N 1.768 121.886 120.400 -0.471 0.000 2.443 445 K HA 0.599 4.920 4.320 0.000 0.000 0.251 445 K C -0.353 175.948 176.600 -0.498 0.000 0.972 445 K CA -0.529 55.459 56.287 -0.499 0.000 0.833 445 K CB 2.257 34.401 32.500 -0.593 0.000 1.317 445 K HN 0.305 nan 8.250 nan 0.000 0.441 446 T N 1.971 116.410 114.554 -0.191 0.000 2.856 446 T HA 0.646 4.996 4.350 0.000 0.000 0.283 446 T C 0.116 174.887 174.700 0.118 0.000 1.008 446 T CA -0.764 61.329 62.100 -0.011 0.000 0.997 446 T CB 1.064 69.941 68.868 0.014 0.000 0.992 446 T HN 0.600 nan 8.240 nan 0.000 0.454 447 M N 1.500 121.231 119.600 0.217 0.000 2.719 447 M HA 0.772 5.252 4.480 0.000 0.000 0.291 447 M C -1.350 175.021 176.300 0.119 0.000 1.264 447 M CA -1.116 54.293 55.300 0.182 0.000 0.811 447 M CB 2.187 34.928 32.600 0.233 0.000 1.756 447 M HN 0.607 nan 8.290 nan 0.000 0.464 448 Q N 0.278 120.128 119.800 0.084 0.000 2.456 448 Q HA 0.846 5.186 4.340 0.000 0.000 0.284 448 Q C -1.836 174.191 176.000 0.044 0.000 1.061 448 Q CA -0.858 54.983 55.803 0.064 0.000 0.799 448 Q CB 2.540 31.311 28.738 0.056 0.000 1.445 448 Q HN 0.817 nan 8.270 nan 0.000 0.411 449 S N 0.372 116.093 115.700 0.034 0.000 2.546 449 S HA 0.330 4.800 4.470 0.000 0.000 0.274 449 S C -1.405 173.180 174.600 -0.025 0.000 1.121 449 S CA -0.883 57.324 58.200 0.011 0.000 0.887 449 S CB 1.743 64.953 63.200 0.016 0.000 1.094 449 S HN 0.613 nan 8.310 nan 0.000 0.474 450 E N 1.301 121.473 120.200 -0.046 0.000 2.313 450 E HA 0.428 4.779 4.350 0.000 0.000 0.276 450 E C -0.527 175.978 176.600 -0.158 0.000 1.031 450 E CA -0.325 56.012 56.400 -0.104 0.000 0.857 450 E CB 1.084 30.729 29.700 -0.091 0.000 1.040 450 E HN 0.505 nan 8.360 nan 0.000 0.408 451 E N 1.483 121.482 120.200 -0.335 0.000 2.290 451 E HA 0.259 4.609 4.350 0.000 0.000 0.274 451 E C -1.591 174.758 176.600 -0.418 0.000 0.889 451 E CA -0.480 55.682 56.400 -0.396 0.000 0.760 451 E CB 1.795 31.123 29.700 -0.620 0.000 1.206 451 E HN 0.310 nan 8.360 nan 0.000 0.419 452 T N 3.811 118.308 114.554 -0.095 0.000 2.829 452 T HA 0.560 4.910 4.350 0.000 0.000 0.280 452 T C -0.655 174.148 174.700 0.172 0.000 0.999 452 T CA -0.700 61.431 62.100 0.053 0.000 0.983 452 T CB 1.001 69.931 68.868 0.103 0.000 0.968 452 T HN 0.309 nan 8.240 nan 0.000 0.446 453 R N 1.710 122.350 120.500 0.232 0.000 2.628 453 R HA 0.670 5.010 4.340 0.000 0.000 0.288 453 R C -1.416 174.961 176.300 0.129 0.000 0.980 453 R CA -0.801 55.392 56.100 0.156 0.000 0.891 453 R CB 2.322 32.724 30.300 0.170 0.000 1.188 453 R HN 0.357 nan 8.270 nan 0.000 0.450 454 V N 2.711 122.627 119.914 0.004 0.000 2.459 454 V HA 0.444 4.564 4.120 0.000 0.000 0.295 454 V C -0.910 175.139 176.094 -0.076 0.000 1.029 454 V CA -0.721 61.630 62.300 0.085 0.000 0.874 454 V CB 1.344 33.261 31.823 0.157 0.000 0.985 454 V HN 0.658 nan 8.190 nan 0.000 0.438 455 W N 2.808 124.226 121.300 0.196 0.000 2.736 455 W HA 0.680 5.340 4.660 0.000 0.000 0.335 455 W C -0.344 176.469 176.519 0.491 0.000 1.059 455 W CA -0.432 57.075 57.345 0.270 0.000 1.226 455 W CB 1.524 31.030 29.460 0.076 0.000 1.416 455 W HN 0.652 nan 8.180 nan 0.000 0.505 456 H N 1.884 121.362 119.070 0.680 0.000 2.759 456 H HA 0.456 5.012 4.556 0.000 0.000 0.354 456 H C -0.996 174.506 175.328 0.290 0.000 1.074 456 H CA -1.037 55.279 56.048 0.447 0.000 1.226 456 H CB 1.365 31.256 29.762 0.215 0.000 1.648 456 H HN 0.384 nan 8.280 nan 0.000 0.529 457 R N 3.284 123.385 120.500 -0.664 0.000 2.202 457 R HA 0.601 4.941 4.340 0.000 0.000 0.334 457 R C -0.699 175.128 176.300 -0.788 0.000 1.036 457 R CA -0.406 55.140 56.100 -0.923 0.000 0.878 457 R CB 0.232 29.642 30.300 -1.483 0.000 1.067 457 R HN 0.816 nan 8.270 nan 0.000 0.457 458 R N 1.713 121.947 120.500 -0.444 0.000 2.562 458 R HA 0.366 4.706 4.340 0.000 0.000 0.298 458 R C 0.355 176.541 176.300 -0.189 0.000 0.961 458 R CA 0.238 56.187 56.100 -0.251 0.000 0.881 458 R CB 0.181 30.442 30.300 -0.065 0.000 1.159 458 R HN 0.879 nan 8.270 nan 0.000 0.450 459 D N -0.229 120.081 120.400 -0.149 0.000 2.706 459 D HA 0.173 4.813 4.640 0.000 0.000 0.230 459 D C 1.709 177.924 176.300 -0.141 0.000 1.184 459 D CA 2.421 56.351 54.000 -0.117 0.000 0.628 459 D CB -1.711 39.046 40.800 -0.071 0.000 1.019 459 D HN 2.504 nan 8.370 nan 0.000 0.415 460 G N -2.546 106.127 108.800 -0.212 0.000 2.267 460 G HA2 0.246 4.206 3.960 0.000 0.000 0.257 460 G HA3 0.246 4.206 3.960 0.000 0.000 0.257 460 G C 0.750 175.496 174.900 -0.258 0.000 0.998 460 G CA 1.761 46.725 45.100 -0.227 0.000 0.620 460 G HN 2.182 nan 8.290 nan 0.000 0.529 461 K N -0.116 120.156 120.400 -0.213 0.000 2.240 461 K HA 0.570 4.890 4.320 0.000 0.000 0.271 461 K C -0.075 176.455 176.600 -0.116 0.000 1.018 461 K CA -0.531 55.682 56.287 -0.123 0.000 0.874 461 K CB 0.297 32.776 32.500 -0.035 0.000 1.098 461 K HN 0.474 nan 8.250 nan 0.000 0.458 462 W N 1.731 123.035 121.300 0.006 0.000 2.223 462 W HA 0.205 4.866 4.660 0.000 0.000 0.334 462 W C 0.889 177.587 176.519 0.298 0.000 1.334 462 W CA 0.300 57.706 57.345 0.102 0.000 1.246 462 W CB 0.755 30.190 29.460 -0.042 0.000 1.184 462 W HN 0.600 nan 8.180 nan 0.000 0.563 463 Q N 1.934 122.147 119.800 0.688 0.000 2.372 463 Q HA 0.160 4.500 4.340 0.000 0.000 0.273 463 Q C -0.854 175.287 176.000 0.235 0.000 1.078 463 Q CA -1.049 55.024 55.803 0.450 0.000 0.806 463 Q CB 2.449 31.315 28.738 0.213 0.000 1.332 463 Q HN 0.500 nan 8.270 nan 0.000 0.435 464 N N 1.233 119.764 118.700 -0.281 0.000 2.411 464 N HA 0.116 4.856 4.740 0.000 0.000 0.259 464 N C 0.702 176.057 175.510 -0.258 0.000 1.103 464 N CA -0.128 52.497 53.050 -0.708 0.000 0.954 464 N CB 0.928 38.860 38.487 -0.925 0.000 1.085 464 N HN 0.454 nan 8.380 nan 0.000 0.485 465 V N 0.860 120.689 119.914 -0.141 0.000 3.307 465 V HA 0.277 4.397 4.120 0.000 0.000 0.253 465 V C 0.107 176.224 176.094 0.038 0.000 1.149 465 V CA 0.538 62.826 62.300 -0.019 0.000 1.112 465 V CB -0.617 31.224 31.823 0.029 0.000 0.777 465 V HN 0.756 nan 8.190 nan 0.000 0.464 466 H N 0.125 119.141 119.070 -0.090 0.000 3.094 466 H HA 0.598 5.155 4.556 0.000 0.000 0.346 466 H C -1.481 173.878 175.328 0.053 0.000 1.238 466 H CA -0.993 55.016 56.048 -0.065 0.000 1.209 466 H CB 2.060 31.780 29.762 -0.070 0.000 1.911 466 H HN 0.306 nan 8.280 nan 0.000 0.540 467 F N 1.623 121.110 119.950 -0.772 0.000 2.645 467 F HA 0.550 5.077 4.527 0.000 0.000 0.310 467 F C -1.840 173.692 175.800 -0.446 0.000 1.102 467 F CA -0.830 56.891 58.000 -0.466 0.000 0.952 467 F CB 1.728 40.616 39.000 -0.187 0.000 1.326 467 F HN 0.692 nan 8.300 nan 0.000 0.456 468 H N 1.738 120.826 119.070 0.030 0.000 3.108 468 H HA 0.478 5.034 4.556 0.000 0.000 0.329 468 H C -1.443 173.996 175.328 0.185 0.000 0.978 468 H CA -0.837 55.266 56.048 0.092 0.000 1.413 468 H CB 1.145 31.021 29.762 0.190 0.000 1.670 468 H HN 0.907 nan 8.280 nan 0.000 0.512 469 R N 3.544 124.322 120.500 0.463 0.000 2.562 469 R HA 0.483 4.824 4.340 0.000 0.000 0.298 469 R C -1.361 175.092 176.300 0.255 0.000 0.961 469 R CA -0.583 55.692 56.100 0.291 0.000 0.881 469 R CB 1.436 31.897 30.300 0.269 0.000 1.159 469 R HN 0.666 nan 8.270 nan 0.000 0.450 470 S N 1.647 117.426 115.700 0.131 0.000 2.549 470 S HA 0.609 5.079 4.470 0.000 0.000 0.280 470 S C -0.030 174.592 174.600 0.036 0.000 1.109 470 S CA -0.826 57.424 58.200 0.084 0.000 0.905 470 S CB 1.893 65.127 63.200 0.057 0.000 1.081 470 S HN 0.749 nan 8.310 nan 0.000 0.477 471 G N 0.000 108.818 108.800 0.030 0.000 5.446 471 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 471 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 471 G CA 0.000 45.114 45.100 0.023 0.000 0.502 471 G HN 0.000 nan 8.290 nan 0.000 0.925