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 1ca9_1_B DATA FIRST_RESID 311 DATA SEQUENCE QDKIEALSSK VQQLERSIGL KDLAMADLEQ KVLEMEASTY DGVFIWKISD DATA SEQUENCE FARKRQEAVA GRIPAIFSPA FYTSRYGYKM CLRIYLNGDG TGRGTHLSLF DATA SEQUENCE FVVMKGPNDA LLRWPFNQKV TLMLLDQNNR EHVIDAFRPD VTSSSFQRPV DATA SEQUENCE NDMNIASGCP LFCPVSKMEA KNSYVRDDAI FIKAIVDLTG L 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 311 Q HA 0.000 nan 4.340 nan 0.000 0.214 311 Q C 0.000 176.000 176.000 0.000 0.000 1.003 311 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 311 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 312 D N 0.304 120.704 120.400 0.000 0.000 2.301 312 D HA 0.285 4.966 4.640 0.069 0.000 0.206 312 D C 2.141 178.441 176.300 0.000 0.000 0.979 312 D CA 2.306 56.306 54.000 0.000 0.000 0.874 312 D CB -0.375 40.425 40.800 0.000 0.000 0.968 312 D HN 0.875 nan 8.370 nan 0.000 0.510 313 K N 0.176 120.576 120.400 0.000 0.000 2.097 313 K HA 0.289 4.650 4.320 0.069 0.000 0.205 313 K C 2.595 179.196 176.600 0.000 0.000 1.050 313 K CA 1.708 57.995 56.287 0.000 0.000 0.938 313 K CB -1.557 30.943 32.500 0.000 0.000 0.718 313 K HN 1.008 nan 8.250 nan 0.000 0.442 314 I N 1.175 121.745 120.570 0.000 0.000 2.193 314 I HA 0.071 4.282 4.170 0.069 0.000 0.240 314 I C 2.707 178.825 176.117 0.000 0.000 1.084 314 I CA 2.527 63.827 61.300 0.000 0.000 1.365 314 I CB -1.742 36.258 38.000 0.000 0.000 1.064 314 I HN 0.670 nan 8.210 nan 0.000 0.410 315 E N 0.749 120.949 120.200 0.000 0.000 2.110 315 E HA -0.025 4.366 4.350 0.069 0.000 0.193 315 E C 2.473 179.073 176.600 0.000 0.000 0.988 315 E CA 2.017 58.417 56.400 0.000 0.000 0.804 315 E CB -1.196 28.504 29.700 -0.000 0.000 0.745 315 E HN 1.309 nan 8.360 nan 0.000 0.458 316 A N 0.494 123.315 122.820 0.000 0.000 1.877 316 A HA 0.205 4.566 4.320 0.069 0.000 0.216 316 A C 2.861 180.445 177.584 0.000 0.000 1.186 316 A CA 3.092 55.129 52.037 0.000 0.000 0.620 316 A CB -1.003 17.997 19.000 0.000 0.000 0.822 316 A HN 1.282 nan 8.150 nan 0.000 0.443 317 L N -0.931 120.293 121.223 0.000 0.000 2.046 317 L HA 0.098 4.479 4.340 0.069 0.000 0.208 317 L C 3.044 179.915 176.870 0.001 0.000 1.077 317 L CA 3.057 57.898 54.840 0.001 0.000 0.747 317 L CB -2.185 39.875 42.059 0.001 0.000 0.896 317 L HN 0.706 nan 8.230 nan 0.000 0.432 318 S N -0.113 115.587 115.700 0.000 0.000 2.359 318 S HA -0.118 4.393 4.470 0.069 0.000 0.224 318 S C 2.611 177.211 174.600 0.000 0.000 1.035 318 S CA 3.033 61.233 58.200 0.000 0.000 1.018 318 S CB -0.995 62.205 63.200 0.000 0.000 0.876 318 S HN 1.197 nan 8.310 nan 0.000 0.448 319 S N 1.295 116.996 115.700 0.000 0.000 2.359 319 S HA -0.068 4.444 4.470 0.069 0.000 0.223 319 S C 2.331 176.931 174.600 0.000 0.000 1.039 319 S CA 3.385 61.585 58.200 0.000 0.000 1.042 319 S CB -1.174 62.026 63.200 0.000 0.000 0.915 319 S HN 0.961 nan 8.310 nan 0.000 0.439 320 K N 0.753 121.154 120.400 0.000 0.000 2.044 320 K HA 0.190 4.551 4.320 0.069 0.000 0.210 320 K C 2.636 179.237 176.600 0.001 0.000 1.049 320 K CA 2.366 58.653 56.287 0.001 0.000 0.927 320 K CB -2.095 30.406 32.500 0.001 0.000 0.713 320 K HN 1.178 nan 8.250 nan 0.000 0.443 321 V N 0.428 120.343 119.914 0.001 0.000 2.218 321 V HA -0.326 3.835 4.120 0.069 0.000 0.251 321 V C 2.831 178.926 176.094 0.001 0.000 1.057 321 V CA 4.829 67.129 62.300 0.001 0.000 1.022 321 V CB -1.802 30.022 31.823 0.001 0.000 0.645 321 V HN 0.753 nan 8.190 nan 0.000 0.451 322 Q N -1.172 118.628 119.800 0.000 0.000 1.998 322 Q HA -0.349 4.032 4.340 0.069 0.000 0.209 322 Q C 2.440 178.441 176.000 0.000 0.000 1.002 322 Q CA 4.647 60.450 55.803 0.000 0.000 0.858 322 Q CB -1.608 27.130 28.738 0.000 0.000 0.932 322 Q HN 1.552 nan 8.270 nan 0.000 0.416 323 Q N -0.481 119.319 119.800 0.000 0.000 2.133 323 Q HA 0.046 4.427 4.340 0.069 0.000 0.208 323 Q C 2.695 178.695 176.000 0.001 0.000 0.991 323 Q CA 4.060 59.863 55.803 0.000 0.000 0.867 323 Q CB -1.786 26.952 28.738 0.000 0.000 0.911 323 Q HN 1.580 nan 8.270 nan 0.000 0.417 324 L N -0.014 121.209 121.223 0.001 0.000 2.027 324 L HA 0.146 4.527 4.340 0.069 0.000 0.206 324 L C 2.729 179.600 176.870 0.001 0.000 1.074 324 L CA 3.121 57.961 54.840 0.001 0.000 0.745 324 L CB -2.098 39.962 42.059 0.001 0.000 0.898 324 L HN 0.813 nan 8.230 nan 0.000 0.433 325 E N 0.140 120.341 120.200 0.001 0.000 2.153 325 E HA -0.193 4.198 4.350 0.069 0.000 0.194 325 E C 2.487 179.088 176.600 0.001 0.000 0.988 325 E CA 2.963 59.364 56.400 0.001 0.000 0.811 325 E CB -1.086 28.614 29.700 0.001 0.000 0.746 325 E HN 0.925 nan 8.360 nan 0.000 0.466 326 R N 0.136 120.636 120.500 0.001 0.000 2.066 326 R HA 0.181 4.562 4.340 0.069 0.000 0.232 326 R C 2.992 179.293 176.300 0.001 0.000 1.131 326 R CA 2.247 58.348 56.100 0.000 0.000 0.955 326 R CB -1.603 28.697 30.300 0.000 0.000 0.851 326 R HN 0.834 nan 8.270 nan 0.000 0.432 327 S N 0.844 116.544 115.700 0.001 0.000 2.370 327 S HA 0.093 4.604 4.470 0.069 0.000 0.226 327 S C 2.549 177.150 174.600 0.002 0.000 1.033 327 S CA 2.747 60.948 58.200 0.001 0.000 1.011 327 S CB -0.871 62.330 63.200 0.001 0.000 0.852 327 S HN 1.113 nan 8.310 nan 0.000 0.457 328 I N 1.156 121.727 120.570 0.002 0.000 2.286 328 I HA 0.186 4.398 4.170 0.069 0.000 0.248 328 I C 2.744 178.863 176.117 0.002 0.000 1.115 328 I CA 2.023 63.325 61.300 0.002 0.000 1.392 328 I CB -1.883 36.118 38.000 0.002 0.000 1.065 328 I HN 0.443 nan 8.210 nan 0.000 0.418 329 G N 0.278 109.079 108.800 0.002 0.000 2.414 329 G HA2 0.032 4.033 3.960 0.069 0.000 0.215 329 G HA3 0.032 4.033 3.960 0.069 0.000 0.215 329 G C 1.750 176.651 174.900 0.002 0.000 1.188 329 G CA 1.936 47.037 45.100 0.002 0.000 0.783 329 G HN 1.363 nan 8.290 nan 0.000 0.537 330 L N 0.164 121.388 121.223 0.001 0.000 2.447 330 L HA 0.344 4.725 4.340 0.069 0.000 0.225 330 L C 2.916 179.787 176.870 0.002 0.000 1.148 330 L CA 2.903 57.743 54.840 0.001 0.000 0.808 330 L CB -1.952 40.107 42.059 0.000 0.000 0.928 330 L HN 0.615 nan 8.230 nan 0.000 0.448 331 K N -0.372 120.029 120.400 0.002 0.000 2.063 331 K HA -0.101 4.260 4.320 0.069 0.000 0.204 331 K C 2.067 178.670 176.600 0.004 0.000 1.039 331 K CA 1.160 57.449 56.287 0.003 0.000 0.957 331 K CB -1.101 31.401 32.500 0.004 0.000 0.764 331 K HN 0.628 nan 8.250 nan 0.000 0.447 332 D N 0.533 120.936 120.400 0.004 0.000 2.228 332 D HA -0.104 4.577 4.640 0.069 0.000 0.203 332 D C 1.960 178.263 176.300 0.004 0.000 0.988 332 D CA 1.907 55.909 54.000 0.005 0.000 0.864 332 D CB -0.230 40.573 40.800 0.005 0.000 0.928 332 D HN 0.310 nan 8.370 nan 0.000 0.469 333 L N 0.443 121.668 121.223 0.003 0.000 2.027 333 L HA 0.244 4.625 4.340 0.069 0.000 0.206 333 L C 2.724 179.595 176.870 0.003 0.000 1.074 333 L CA 2.252 57.093 54.840 0.002 0.000 0.745 333 L CB -1.909 40.150 42.059 0.001 0.000 0.898 333 L HN 0.285 nan 8.230 nan 0.000 0.433 334 A N -1.341 121.480 122.820 0.003 0.000 1.969 334 A HA -0.123 4.239 4.320 0.069 0.000 0.218 334 A C 2.456 180.043 177.584 0.005 0.000 1.169 334 A CA 1.978 54.017 52.037 0.003 0.000 0.635 334 A CB -0.443 18.559 19.000 0.003 0.000 0.810 334 A HN 0.780 nan 8.150 nan 0.000 0.445 335 M N -0.592 119.012 119.600 0.006 0.000 2.160 335 M HA 0.011 4.532 4.480 0.069 0.000 0.264 335 M C 2.283 178.588 176.300 0.009 0.000 1.073 335 M CA 1.407 56.712 55.300 0.008 0.000 1.142 335 M CB -0.205 32.400 32.600 0.009 0.000 1.358 335 M HN 0.380 nan 8.290 nan 0.000 0.422 336 A N 0.466 123.291 122.820 0.008 0.000 1.948 336 A HA -0.263 4.098 4.320 0.069 0.000 0.220 336 A C 1.918 179.507 177.584 0.009 0.000 1.177 336 A CA 2.260 54.302 52.037 0.009 0.000 0.636 336 A CB -1.196 17.808 19.000 0.007 0.000 0.815 336 A HN 0.705 nan 8.150 nan 0.000 0.449 337 D N -0.314 120.090 120.400 0.006 0.000 2.078 337 D HA -0.156 4.525 4.640 0.069 0.000 0.193 337 D C 1.938 178.243 176.300 0.008 0.000 0.990 337 D CA 1.682 55.685 54.000 0.005 0.000 0.827 337 D CB -0.235 40.566 40.800 0.002 0.000 0.975 337 D HN 0.280 nan 8.370 nan 0.000 0.451 338 L N 1.500 122.729 121.223 0.010 0.000 2.081 338 L HA -0.175 4.207 4.340 0.069 0.000 0.212 338 L C 2.166 179.047 176.870 0.017 0.000 1.080 338 L CA 1.762 56.610 54.840 0.013 0.000 0.754 338 L CB -0.489 41.578 42.059 0.013 0.000 0.893 338 L HN 0.057 nan 8.230 nan 0.000 0.433 339 E N -1.039 119.172 120.200 0.017 0.000 2.031 339 E HA -0.310 4.081 4.350 0.069 0.000 0.193 339 E C 2.299 178.913 176.600 0.024 0.000 0.994 339 E CA 1.617 58.030 56.400 0.021 0.000 0.800 339 E CB -0.305 29.408 29.700 0.020 0.000 0.752 339 E HN 0.766 nan 8.360 nan 0.000 0.447 340 Q N 1.063 120.875 119.800 0.020 0.000 2.061 340 Q HA -0.282 4.099 4.340 0.069 0.000 0.204 340 Q C 2.233 178.247 176.000 0.022 0.000 0.984 340 Q CA 2.774 58.589 55.803 0.020 0.000 0.846 340 Q CB -1.436 27.308 28.738 0.010 0.000 0.902 340 Q HN 0.389 nan 8.270 nan 0.000 0.421 341 K N 0.021 120.433 120.400 0.020 0.000 2.009 341 K HA -0.003 4.359 4.320 0.069 0.000 0.210 341 K C 2.494 179.115 176.600 0.035 0.000 1.049 341 K CA 1.635 57.936 56.287 0.024 0.000 0.929 341 K CB -1.318 31.195 32.500 0.021 0.000 0.714 341 K HN 0.524 nan 8.250 nan 0.000 0.440 342 V N 0.880 120.815 119.914 0.035 0.000 2.332 342 V HA -0.240 3.921 4.120 0.069 0.000 0.248 342 V C 2.587 178.712 176.094 0.051 0.000 1.055 342 V CA 1.790 64.115 62.300 0.041 0.000 1.038 342 V CB -0.476 31.369 31.823 0.036 0.000 0.651 342 V HN 0.469 nan 8.190 nan 0.000 0.450 343 L N 0.592 121.844 121.223 0.049 0.000 2.012 343 L HA -0.153 4.228 4.340 0.069 0.000 0.210 343 L C 2.892 179.804 176.870 0.070 0.000 1.073 343 L CA 2.577 57.453 54.840 0.060 0.000 0.748 343 L CB -1.424 40.669 42.059 0.056 0.000 0.891 343 L HN 0.523 nan 8.230 nan 0.000 0.431 344 E N -0.636 119.598 120.200 0.057 0.000 2.058 344 E HA -0.263 4.128 4.350 0.069 0.000 0.194 344 E C 2.092 178.742 176.600 0.083 0.000 0.997 344 E CA 1.966 58.400 56.400 0.057 0.000 0.801 344 E CB -0.842 28.876 29.700 0.031 0.000 0.746 344 E HN 0.558 nan 8.360 nan 0.000 0.450 345 M N -0.229 119.422 119.600 0.084 0.000 2.202 345 M HA -0.122 4.399 4.480 0.069 0.000 0.262 345 M C 2.473 178.845 176.300 0.119 0.000 1.063 345 M CA 1.989 57.353 55.300 0.106 0.000 1.097 345 M CB -0.133 32.518 32.600 0.086 0.000 1.382 345 M HN 0.544 nan 8.290 nan 0.000 0.413 346 E N 0.476 120.738 120.200 0.103 0.000 2.204 346 E HA -0.158 4.234 4.350 0.069 0.000 0.194 346 E C 1.718 178.398 176.600 0.133 0.000 0.989 346 E CA 1.238 57.702 56.400 0.106 0.000 0.824 346 E CB 0.120 29.873 29.700 0.088 0.000 0.756 346 E HN 0.502 nan 8.360 nan 0.000 0.477 347 A N 0.744 123.657 122.820 0.155 0.000 2.115 347 A HA 0.091 4.452 4.320 0.069 0.000 0.211 347 A C 1.213 178.974 177.584 0.294 0.000 1.169 347 A CA 0.362 52.532 52.037 0.222 0.000 0.787 347 A CB -0.041 19.107 19.000 0.247 0.000 0.858 347 A HN 0.312 nan 8.150 nan 0.000 0.474 348 S N 0.632 116.455 115.700 0.205 0.000 2.579 348 S HA 0.439 4.950 4.470 0.069 0.000 0.275 348 S C 0.232 174.928 174.600 0.159 0.000 1.345 348 S CA 0.358 58.653 58.200 0.158 0.000 1.031 348 S CB 0.558 63.802 63.200 0.073 0.000 0.892 348 S HN 0.780 nan 8.310 nan 0.000 0.529 349 T N -0.969 113.657 114.554 0.119 0.000 2.901 349 T HA 0.615 5.006 4.350 0.069 0.000 0.293 349 T C -1.152 173.555 174.700 0.010 0.000 1.084 349 T CA -0.750 61.457 62.100 0.179 0.000 1.008 349 T CB 0.955 69.976 68.868 0.255 0.000 1.170 349 T HN 0.623 nan 8.240 nan 0.000 0.509 350 Y N 0.604 121.029 120.300 0.209 0.000 2.629 350 Y HA 0.312 4.895 4.550 0.056 0.000 0.282 350 Y C 0.273 176.270 175.900 0.163 0.000 0.994 350 Y CA -0.998 57.208 58.100 0.176 0.000 1.126 350 Y CB 0.467 38.936 38.460 0.014 0.000 1.187 350 Y HN 0.838 nan 8.280 nan 0.000 0.600 351 D N -2.378 118.202 120.400 0.299 0.000 2.602 351 D HA 0.227 4.909 4.640 0.069 0.000 0.265 351 D C 1.534 177.974 176.300 0.233 0.000 1.454 351 D CA 0.280 54.417 54.000 0.228 0.000 0.795 351 D CB 0.174 41.077 40.800 0.171 0.000 1.140 351 D HN 0.283 nan 8.370 nan 0.000 0.486 352 G N -0.121 108.873 108.800 0.323 0.000 2.184 352 G HA2 -0.255 3.746 3.960 0.069 0.000 0.264 352 G HA3 -0.255 3.746 3.960 0.069 0.000 0.264 352 G C 0.055 175.130 174.900 0.293 0.000 0.975 352 G CA 0.486 45.809 45.100 0.372 0.000 0.642 352 G HN 0.454 nan 8.290 nan 0.000 0.536 353 V N 0.643 120.665 119.914 0.180 0.000 2.398 353 V HA 0.754 4.916 4.120 0.069 0.000 0.286 353 V C -0.496 175.585 176.094 -0.022 0.000 1.026 353 V CA -0.711 61.626 62.300 0.061 0.000 0.868 353 V CB 1.566 33.423 31.823 0.058 0.000 0.982 353 V HN 0.377 nan 8.190 nan 0.000 0.443 354 F N 5.943 125.651 119.950 -0.405 0.000 2.557 354 F HA 0.687 5.249 4.527 0.058 0.000 0.316 354 F C -0.724 174.941 175.800 -0.224 0.000 1.141 354 F CA -0.935 56.748 58.000 -0.527 0.000 0.922 354 F CB 1.495 39.635 39.000 -1.433 0.000 1.194 354 F HN 0.334 nan 8.300 nan 0.000 0.443 355 I N 5.549 125.669 120.570 -0.749 0.000 2.382 355 I HA 0.172 4.384 4.170 0.069 0.000 0.286 355 I C -1.599 174.150 176.117 -0.614 0.000 1.002 355 I CA -0.641 60.389 61.300 -0.450 0.000 1.135 355 I CB 1.189 39.095 38.000 -0.157 0.000 1.288 355 I HN 0.605 nan 8.210 nan 0.000 0.448 356 W N 8.813 129.769 121.300 -0.574 0.000 2.329 356 W HA 0.393 5.094 4.660 0.068 0.000 0.312 356 W C -0.541 175.847 176.519 -0.218 0.000 1.054 356 W CA -1.470 55.646 57.345 -0.381 0.000 1.245 356 W CB 0.979 30.373 29.460 -0.111 0.000 1.255 356 W HN 0.310 nan 8.180 nan 0.000 0.436 357 K N 7.203 127.536 120.400 -0.113 0.000 2.234 357 K HA 0.417 4.778 4.320 0.069 0.000 0.277 357 K C -0.782 175.517 176.600 -0.502 0.000 1.038 357 K CA -0.384 55.584 56.287 -0.531 0.000 0.888 357 K CB 0.442 32.662 32.500 -0.466 0.000 1.091 357 K HN 0.576 nan 8.250 nan 0.000 0.467 358 I N 3.873 124.059 120.570 -0.640 0.000 2.337 358 I HA 0.123 4.334 4.170 0.069 0.000 0.285 358 I C -0.181 175.780 176.117 -0.260 0.000 1.041 358 I CA -0.454 60.563 61.300 -0.472 0.000 1.199 358 I CB 1.612 39.267 38.000 -0.576 0.000 1.370 358 I HN 0.564 nan 8.210 nan 0.000 0.470 359 S N 3.620 119.224 115.700 -0.158 0.000 2.669 359 S HA 0.205 4.716 4.470 0.069 0.000 0.270 359 S C 0.020 174.613 174.600 -0.013 0.000 1.225 359 S CA -0.408 57.745 58.200 -0.079 0.000 0.991 359 S CB 0.642 63.809 63.200 -0.055 0.000 0.987 359 S HN 0.708 nan 8.310 nan 0.000 0.552 360 D N 0.022 120.432 120.400 0.016 0.000 2.699 360 D HA -0.168 4.513 4.640 0.069 0.000 0.239 360 D C 0.048 176.367 176.300 0.031 0.000 1.136 360 D CA 0.319 54.331 54.000 0.022 0.000 0.668 360 D CB -1.389 39.411 40.800 -0.001 0.000 1.060 360 D HN 0.466 nan 8.370 nan 0.000 0.429 361 F N 0.794 120.701 119.950 -0.073 0.000 2.126 361 F HA -0.147 4.421 4.527 0.069 0.000 0.299 361 F C 2.239 178.013 175.800 -0.043 0.000 1.096 361 F CA 2.032 59.989 58.000 -0.073 0.000 1.255 361 F CB -0.324 38.633 39.000 -0.072 0.000 0.997 361 F HN 0.190 nan 8.300 nan 0.000 0.479 362 A N 0.613 123.415 122.820 -0.030 0.000 1.865 362 A HA -0.265 4.097 4.320 0.069 0.000 0.217 362 A C 2.434 179.921 177.584 -0.162 0.000 1.191 362 A CA 2.038 54.015 52.037 -0.101 0.000 0.623 362 A CB -0.984 18.021 19.000 0.008 0.000 0.826 362 A HN 0.479 nan 8.150 nan 0.000 0.444 363 R N -0.149 120.288 120.500 -0.106 0.000 2.073 363 R HA -0.130 4.251 4.340 0.069 0.000 0.234 363 R C 2.054 178.273 176.300 -0.135 0.000 1.134 363 R CA 1.861 57.905 56.100 -0.094 0.000 0.952 363 R CB -0.259 30.010 30.300 -0.053 0.000 0.850 363 R HN 0.517 nan 8.270 nan 0.000 0.433 364 K N -0.252 120.045 120.400 -0.172 0.000 2.211 364 K HA -0.072 4.289 4.320 0.069 0.000 0.203 364 K C 2.240 178.673 176.600 -0.278 0.000 1.050 364 K CA 0.556 56.732 56.287 -0.186 0.000 0.945 364 K CB -0.046 32.357 32.500 -0.161 0.000 0.732 364 K HN 0.025 nan 8.250 nan 0.000 0.451 365 R N 1.103 121.333 120.500 -0.450 0.000 2.092 365 R HA -0.057 4.324 4.340 0.069 0.000 0.231 365 R C 1.976 178.131 176.300 -0.242 0.000 1.119 365 R CA 1.363 57.161 56.100 -0.502 0.000 0.970 365 R CB -0.009 29.832 30.300 -0.765 0.000 0.864 365 R HN 0.241 nan 8.270 nan 0.000 0.440 366 Q N 0.596 120.287 119.800 -0.181 0.000 2.049 366 Q HA -0.100 4.282 4.340 0.069 0.000 0.198 366 Q C 1.893 177.845 176.000 -0.079 0.000 0.971 366 Q CA 1.298 57.039 55.803 -0.104 0.000 0.833 366 Q CB -0.116 28.575 28.738 -0.078 0.000 0.896 366 Q HN 0.476 nan 8.270 nan 0.000 0.434 367 E N 0.632 120.783 120.200 -0.083 0.000 2.219 367 E HA -0.186 4.205 4.350 0.069 0.000 0.198 367 E C 1.762 178.330 176.600 -0.054 0.000 0.998 367 E CA 1.063 57.426 56.400 -0.061 0.000 0.818 367 E CB -0.072 29.591 29.700 -0.061 0.000 0.741 367 E HN 0.304 nan 8.360 nan 0.000 0.477 368 A N 0.729 123.508 122.820 -0.068 0.000 1.930 368 A HA -0.051 4.311 4.320 0.069 0.000 0.215 368 A C 2.456 180.032 177.584 -0.014 0.000 1.176 368 A CA 0.642 52.655 52.037 -0.040 0.000 0.632 368 A CB -0.271 18.701 19.000 -0.046 0.000 0.819 368 A HN 0.105 nan 8.150 nan 0.000 0.445 369 V N -0.142 119.755 119.914 -0.028 0.000 2.379 369 V HA -0.141 4.020 4.120 0.069 0.000 0.245 369 V C 2.708 178.798 176.094 -0.007 0.000 1.044 369 V CA 1.696 63.989 62.300 -0.011 0.000 1.036 369 V CB -0.888 30.923 31.823 -0.020 0.000 0.664 369 V HN 0.549 nan 8.190 nan 0.000 0.453 370 A N -0.296 122.514 122.820 -0.017 0.000 2.261 370 A HA 0.365 4.726 4.320 0.069 0.000 0.208 370 A C 2.021 179.601 177.584 -0.008 0.000 1.223 370 A CA 0.877 52.906 52.037 -0.012 0.000 0.833 370 A CB -0.972 18.017 19.000 -0.018 0.000 0.830 370 A HN 1.094 nan 8.150 nan 0.000 0.483 371 G N -0.094 108.704 108.800 -0.004 0.000 2.200 371 G HA2 -0.384 3.618 3.960 0.069 0.000 0.268 371 G HA3 -0.384 3.618 3.960 0.069 0.000 0.268 371 G C 1.203 176.099 174.900 -0.006 0.000 0.986 371 G CA 1.001 46.102 45.100 0.002 0.000 0.677 371 G HN 0.634 nan 8.290 nan 0.000 0.532 372 R N -0.474 120.017 120.500 -0.015 0.000 2.066 372 R HA 0.167 4.548 4.340 0.069 0.000 0.232 372 R C 1.059 177.344 176.300 -0.024 0.000 1.131 372 R CA 1.312 57.401 56.100 -0.017 0.000 0.955 372 R CB 0.115 30.403 30.300 -0.020 0.000 0.851 372 R HN 0.500 nan 8.270 nan 0.000 0.432 373 I N 1.154 121.703 120.570 -0.035 0.000 2.583 373 I HA 0.173 4.384 4.170 0.069 0.000 0.276 373 I C -2.102 173.972 176.117 -0.073 0.000 1.089 373 I CA -1.876 59.392 61.300 -0.053 0.000 1.103 373 I CB 2.371 40.340 38.000 -0.051 0.000 1.209 373 I HN -0.174 nan 8.210 nan 0.000 0.484 374 P HA -0.049 nan 4.420 nan 0.000 0.215 374 P C 0.319 177.456 177.300 -0.271 0.000 1.157 374 P CA 0.869 63.925 63.100 -0.073 0.000 0.863 374 P CB 0.425 32.128 31.700 0.004 0.000 0.787 375 A N -1.121 121.434 122.820 -0.442 0.000 2.430 375 A HA 0.749 5.110 4.320 0.069 0.000 0.300 375 A C -1.066 176.281 177.584 -0.395 0.000 1.124 375 A CA -0.648 50.986 52.037 -0.673 0.000 0.766 375 A CB 1.068 19.325 19.000 -1.238 0.000 1.328 375 A HN -0.078 nan 8.150 nan 0.000 0.424 376 I N 0.447 120.831 120.570 -0.309 0.000 2.569 376 I HA 0.390 4.602 4.170 0.069 0.000 0.290 376 I C -1.374 174.725 176.117 -0.030 0.000 1.088 376 I CA -0.207 61.045 61.300 -0.080 0.000 1.047 376 I CB 1.950 40.030 38.000 0.134 0.000 1.237 376 I HN 0.537 nan 8.210 nan 0.000 0.421 377 F N 3.000 122.999 119.950 0.081 0.000 2.377 377 F HA 0.461 5.028 4.527 0.067 0.000 0.328 377 F C 1.044 176.744 175.800 -0.167 0.000 1.094 377 F CA -0.211 57.762 58.000 -0.045 0.000 1.093 377 F CB 1.651 40.588 39.000 -0.104 0.000 1.214 377 F HN 0.478 nan 8.300 nan 0.000 0.518 378 S N 1.410 116.868 115.700 -0.403 0.000 2.722 378 S HA 0.725 5.236 4.470 0.069 0.000 0.292 378 S C -2.813 171.527 174.600 -0.433 0.000 1.135 378 S CA -1.532 56.060 58.200 -1.013 0.000 1.003 378 S CB 1.495 63.564 63.200 -1.884 0.000 1.067 378 S HN 0.242 nan 8.310 nan 0.000 0.546 379 P HA 0.406 nan 4.420 nan 0.000 0.272 379 P C -0.866 176.228 177.300 -0.342 0.000 1.240 379 P CA -0.401 62.596 63.100 -0.172 0.000 0.791 379 P CB 0.244 31.959 31.700 0.025 0.000 0.978 380 A N 1.309 123.944 122.820 -0.309 0.000 2.322 380 A HA 0.667 5.028 4.320 0.069 0.000 0.269 380 A C -0.423 176.905 177.584 -0.426 0.000 1.094 380 A CA 0.003 51.765 52.037 -0.458 0.000 0.807 380 A CB -0.482 18.247 19.000 -0.452 0.000 1.047 380 A HN 0.555 nan 8.150 nan 0.000 0.487 381 F N -1.221 118.271 119.950 -0.763 0.000 2.715 381 F HA 0.845 5.399 4.527 0.045 0.000 0.318 381 F C -1.634 173.778 175.800 -0.645 0.000 1.141 381 F CA -1.552 56.107 58.000 -0.570 0.000 0.950 381 F CB 0.950 39.627 39.000 -0.538 0.000 1.374 381 F HN 0.455 nan 8.300 nan 0.000 0.477 382 Y N -0.704 119.479 120.300 -0.195 0.000 2.576 382 Y HA 0.445 5.029 4.550 0.057 0.000 0.346 382 Y C 1.322 177.294 175.900 0.119 0.000 1.018 382 Y CA -0.554 57.465 58.100 -0.136 0.000 1.050 382 Y CB 2.003 40.355 38.460 -0.179 0.000 1.280 382 Y HN 0.794 nan 8.280 nan 0.000 0.474 383 T N -2.880 111.873 114.554 0.332 0.000 2.951 383 T HA 0.159 4.550 4.350 0.069 0.000 0.268 383 T C 0.387 175.264 174.700 0.295 0.000 1.073 383 T CA 1.028 63.332 62.100 0.341 0.000 1.134 383 T CB -0.253 68.865 68.868 0.416 0.000 0.884 383 T HN 0.614 nan 8.240 nan 0.000 0.479 384 S N -1.036 114.846 115.700 0.303 0.000 2.636 384 S HA 0.589 5.100 4.470 0.069 0.000 0.268 384 S C 0.263 175.013 174.600 0.250 0.000 1.159 384 S CA -0.941 57.406 58.200 0.245 0.000 0.815 384 S CB 1.900 65.202 63.200 0.170 0.000 1.130 384 S HN 0.020 nan 8.310 nan 0.000 0.471 385 R N 0.137 120.680 120.500 0.072 0.000 2.153 385 R HA -0.085 4.296 4.340 0.069 0.000 0.252 385 R C 0.144 176.138 176.300 -0.510 0.000 1.158 385 R CA 2.148 58.055 56.100 -0.321 0.000 0.975 385 R CB -0.805 29.192 30.300 -0.504 0.000 0.871 385 R HN 0.774 nan 8.270 nan 0.000 0.450 386 Y N -1.577 118.747 120.300 0.040 0.000 2.672 386 Y HA 0.452 5.042 4.550 0.067 0.000 0.272 386 Y C 0.864 176.786 175.900 0.037 0.000 1.055 386 Y CA -0.176 57.937 58.100 0.021 0.000 1.151 386 Y CB 0.612 39.061 38.460 -0.018 0.000 1.190 386 Y HN 0.097 nan 8.280 nan 0.000 0.574 387 G N -0.847 108.068 108.800 0.192 0.000 2.574 387 G HA2 0.229 4.230 3.960 0.069 0.000 0.248 387 G HA3 0.229 4.230 3.960 0.069 0.000 0.248 387 G C -0.908 174.054 174.900 0.105 0.000 1.422 387 G CA -0.497 44.659 45.100 0.093 0.000 1.051 387 G HN 0.124 nan 8.290 nan 0.000 0.560 388 Y N -0.210 120.199 120.300 0.182 0.000 2.379 388 Y HA 0.320 4.900 4.550 0.051 0.000 0.337 388 Y C 0.944 176.810 175.900 -0.056 0.000 1.238 388 Y CA 0.214 58.385 58.100 0.120 0.000 1.405 388 Y CB 0.764 39.326 38.460 0.169 0.000 1.310 388 Y HN 0.219 nan 8.280 nan 0.000 0.569 389 K N 3.421 123.784 120.400 -0.062 0.000 2.185 389 K HA 0.654 5.015 4.320 0.069 0.000 0.269 389 K C -1.366 174.863 176.600 -0.619 0.000 0.987 389 K CA -0.409 55.520 56.287 -0.598 0.000 0.865 389 K CB 0.567 32.797 32.500 -0.450 0.000 1.090 389 K HN 0.762 nan 8.250 nan 0.000 0.450 390 M N 3.094 122.119 119.600 -0.958 0.000 2.569 390 M HA 0.414 4.936 4.480 0.069 0.000 0.279 390 M C -0.971 174.700 176.300 -1.048 0.000 1.253 390 M CA -0.925 53.754 55.300 -1.036 0.000 0.867 390 M CB 1.986 33.878 32.600 -1.179 0.000 1.727 390 M HN 0.862 nan 8.290 nan 0.000 0.467 391 C N -0.236 118.616 119.300 -0.746 0.000 3.340 391 C HA 0.919 5.421 4.460 0.069 0.000 0.333 391 C C -1.380 173.468 174.990 -0.236 0.000 1.464 391 C CA -0.991 57.754 59.018 -0.455 0.000 1.337 391 C CB 1.005 28.509 27.740 -0.394 0.000 1.740 391 C HN 0.964 nan 8.230 nan 0.000 0.450 392 L N 0.902 122.056 121.223 -0.115 0.000 2.303 392 L HA 0.773 5.155 4.340 0.069 0.000 0.266 392 L C -0.148 176.778 176.870 0.094 0.000 1.011 392 L CA -0.664 54.212 54.840 0.060 0.000 0.818 392 L CB 1.608 43.766 42.059 0.165 0.000 1.326 392 L HN 0.876 nan 8.230 nan 0.000 0.435 393 R N 1.462 122.099 120.500 0.229 0.000 2.564 393 R HA 0.645 5.027 4.340 0.069 0.000 0.284 393 R C -1.882 174.611 176.300 0.322 0.000 1.031 393 R CA -0.476 55.716 56.100 0.153 0.000 0.904 393 R CB 2.334 32.620 30.300 -0.022 0.000 1.199 393 R HN 0.678 nan 8.270 nan 0.000 0.443 394 I N 3.318 124.049 120.570 0.268 0.000 2.608 394 I HA 0.412 4.623 4.170 0.069 0.000 0.295 394 I C -1.588 174.609 176.117 0.134 0.000 1.049 394 I CA -0.999 60.475 61.300 0.290 0.000 1.063 394 I CB 1.691 39.849 38.000 0.264 0.000 1.248 394 I HN 0.699 nan 8.210 nan 0.000 0.424 395 Y N 7.160 127.557 120.300 0.162 0.000 2.587 395 Y HA 0.337 4.927 4.550 0.067 0.000 0.328 395 Y C 0.862 176.819 175.900 0.096 0.000 0.980 395 Y CA -0.614 57.555 58.100 0.115 0.000 1.272 395 Y CB 1.232 39.785 38.460 0.155 0.000 1.094 395 Y HN 0.487 nan 8.280 nan 0.000 0.503 396 L N 1.761 123.068 121.223 0.140 0.000 2.551 396 L HA -0.186 4.196 4.340 0.069 0.000 0.230 396 L C 0.928 177.860 176.870 0.103 0.000 1.163 396 L CA 1.309 56.209 54.840 0.099 0.000 0.826 396 L CB -0.129 41.906 42.059 -0.040 0.000 0.943 396 L HN 0.598 nan 8.230 nan 0.000 0.452 397 N N -0.032 118.753 118.700 0.142 0.000 2.387 397 N HA 0.260 5.041 4.740 0.069 0.000 0.259 397 N C -0.044 175.554 175.510 0.146 0.000 1.369 397 N CA 0.547 53.669 53.050 0.119 0.000 0.867 397 N CB 0.780 39.310 38.487 0.071 0.000 1.341 397 N HN 0.188 nan 8.380 nan 0.000 0.495 398 G N 0.992 109.908 108.800 0.193 0.000 2.731 398 G HA2 -0.113 3.888 3.960 0.069 0.000 0.686 398 G HA3 -0.113 3.888 3.960 0.069 0.000 0.686 398 G C -1.132 173.792 174.900 0.040 0.000 1.395 398 G CA -0.210 44.973 45.100 0.137 0.000 0.870 398 G HN 0.504 nan 8.290 nan 0.000 0.591 399 D N 0.021 120.364 120.400 -0.095 0.000 2.645 399 D HA 0.753 5.435 4.640 0.069 0.000 0.228 399 D C 1.116 177.338 176.300 -0.130 0.000 1.148 399 D CA 1.492 55.309 54.000 -0.306 0.000 0.860 399 D CB 1.335 41.597 40.800 -0.896 0.000 1.548 399 D HN 1.996 nan 8.370 nan 0.000 0.460 400 G N 1.381 110.103 108.800 -0.130 0.000 2.634 400 G HA2 -0.385 3.616 3.960 0.069 0.000 0.309 400 G HA3 -0.385 3.616 3.960 0.069 0.000 0.309 400 G C 1.215 176.082 174.900 -0.054 0.000 1.265 400 G CA 1.374 46.431 45.100 -0.071 0.000 0.998 400 G HN 1.216 nan 8.290 nan 0.000 0.551 401 T N -1.204 113.323 114.554 -0.044 0.000 3.139 401 T HA 0.301 4.692 4.350 0.069 0.000 0.267 401 T C 1.844 176.473 174.700 -0.119 0.000 1.164 401 T CA 1.602 63.662 62.100 -0.067 0.000 1.075 401 T CB -0.183 68.651 68.868 -0.057 0.000 0.904 401 T HN 1.819 nan 8.240 nan 0.000 0.540 402 G N -0.059 108.683 108.800 -0.095 0.000 3.377 402 G HA2 0.439 4.440 3.960 0.069 0.000 0.257 402 G HA3 0.439 4.440 3.960 0.069 0.000 0.257 402 G C 0.624 175.503 174.900 -0.035 0.000 1.038 402 G CA -0.354 44.673 45.100 -0.122 0.000 0.809 402 G HN 0.836 nan 8.290 nan 0.000 0.526 403 R N 0.685 121.164 120.500 -0.034 0.000 2.488 403 R HA 0.449 4.830 4.340 0.069 0.000 0.317 403 R C 1.616 177.927 176.300 0.018 0.000 0.941 403 R CA 0.718 56.817 56.100 -0.003 0.000 1.076 403 R CB -1.140 29.150 30.300 -0.017 0.000 0.917 403 R HN 1.558 nan 8.270 nan 0.000 0.407 404 G N 0.973 109.802 108.800 0.049 0.000 2.212 404 G HA2 -0.352 3.650 3.960 0.069 0.000 0.266 404 G HA3 -0.352 3.650 3.960 0.069 0.000 0.266 404 G C 1.187 176.132 174.900 0.074 0.000 0.978 404 G CA 1.695 46.827 45.100 0.054 0.000 0.632 404 G HN 1.933 nan 8.290 nan 0.000 0.537 405 T N -4.261 110.352 114.554 0.098 0.000 2.964 405 T HA 0.392 4.783 4.350 0.069 0.000 0.249 405 T C 0.735 175.670 174.700 0.391 0.000 1.000 405 T CA 0.853 63.065 62.100 0.187 0.000 0.992 405 T CB 0.435 69.385 68.868 0.137 0.000 1.087 405 T HN 0.643 nan 8.240 nan 0.000 0.489 406 H N -0.327 118.765 119.070 0.038 0.000 2.855 406 H HA 0.592 5.189 4.556 0.068 0.000 0.363 406 H C -1.338 174.039 175.328 0.081 0.000 1.185 406 H CA -1.252 54.823 56.048 0.045 0.000 1.174 406 H CB 2.656 32.439 29.762 0.035 0.000 1.857 406 H HN 0.068 nan 8.280 nan 0.000 0.565 407 L N 1.821 123.175 121.223 0.218 0.000 2.261 407 L HA 0.284 4.665 4.340 0.069 0.000 0.289 407 L C -0.665 176.357 176.870 0.254 0.000 1.059 407 L CA -0.232 54.740 54.840 0.220 0.000 0.816 407 L CB 0.407 42.581 42.059 0.192 0.000 1.191 407 L HN 0.431 nan 8.230 nan 0.000 0.431 408 S N 6.491 122.324 115.700 0.222 0.000 2.475 408 S HA 0.496 5.008 4.470 0.069 0.000 0.281 408 S C -0.464 174.143 174.600 0.012 0.000 1.198 408 S CA -0.468 57.784 58.200 0.086 0.000 1.063 408 S CB 1.237 64.511 63.200 0.123 0.000 0.972 408 S HN 0.607 nan 8.310 nan 0.000 0.486 409 L N 4.346 125.359 121.223 -0.351 0.000 2.385 409 L HA 0.685 5.066 4.340 0.069 0.000 0.273 409 L C -1.813 174.697 176.870 -0.600 0.000 0.990 409 L CA -0.683 53.962 54.840 -0.324 0.000 0.821 409 L CB 0.876 42.628 42.059 -0.512 0.000 1.279 409 L HN 0.562 nan 8.230 nan 0.000 0.412 410 F N 3.307 123.347 119.950 0.151 0.000 2.611 410 F HA 0.475 5.042 4.527 0.068 0.000 0.324 410 F C -0.460 175.502 175.800 0.270 0.000 1.061 410 F CA -0.645 57.462 58.000 0.179 0.000 0.954 410 F CB 1.671 40.752 39.000 0.135 0.000 1.301 410 F HN 0.230 nan 8.300 nan 0.000 0.482 411 F N 1.473 121.624 119.950 0.335 0.000 2.425 411 F HA 0.778 5.345 4.527 0.067 0.000 0.331 411 F C -0.996 174.884 175.800 0.133 0.000 1.085 411 F CA -1.158 57.002 58.000 0.266 0.000 1.028 411 F CB 1.274 40.548 39.000 0.456 0.000 1.177 411 F HN 0.111 nan 8.300 nan 0.000 0.487 412 V N 6.158 125.654 119.914 -0.696 0.000 2.524 412 V HA 0.296 4.457 4.120 0.069 0.000 0.297 412 V C -0.766 174.811 176.094 -0.861 0.000 1.035 412 V CA -0.978 60.970 62.300 -0.586 0.000 0.867 412 V CB 1.380 33.040 31.823 -0.273 0.000 1.004 412 V HN 0.606 nan 8.190 nan 0.000 0.426 413 V N 6.565 126.081 119.914 -0.663 0.000 2.530 413 V HA 0.402 4.563 4.120 0.069 0.000 0.282 413 V C 0.309 176.195 176.094 -0.346 0.000 1.048 413 V CA 0.209 62.201 62.300 -0.514 0.000 0.997 413 V CB 1.149 32.811 31.823 -0.269 0.000 0.987 413 V HN 0.806 nan 8.190 nan 0.000 0.477 414 M N 3.868 123.284 119.600 -0.307 0.000 2.724 414 M HA 0.484 5.005 4.480 0.069 0.000 0.310 414 M C -0.130 176.101 176.300 -0.115 0.000 1.217 414 M CA -0.807 54.344 55.300 -0.247 0.000 0.894 414 M CB 1.876 34.278 32.600 -0.329 0.000 1.719 414 M HN 0.442 nan 8.290 nan 0.000 0.479 415 K N 1.151 121.483 120.400 -0.113 0.000 2.338 415 K HA 0.370 4.731 4.320 0.069 0.000 0.290 415 K C -0.354 176.244 176.600 -0.004 0.000 1.069 415 K CA -0.114 56.143 56.287 -0.050 0.000 0.941 415 K CB 0.318 32.770 32.500 -0.080 0.000 1.023 415 K HN 0.823 nan 8.250 nan 0.000 0.477 416 G N 3.583 112.434 108.800 0.086 0.000 2.461 416 G HA2 0.276 4.277 3.960 0.069 0.000 0.329 416 G HA3 0.276 4.277 3.960 0.069 0.000 0.329 416 G C -1.603 173.379 174.900 0.137 0.000 1.170 416 G CA -1.366 43.813 45.100 0.131 0.000 0.935 416 G HN 0.535 nan 8.290 nan 0.000 0.492 417 P HA -0.070 nan 4.420 nan 0.000 0.225 417 P C 0.453 177.827 177.300 0.123 0.000 1.148 417 P CA 0.841 64.014 63.100 0.122 0.000 0.779 417 P CB 0.467 32.245 31.700 0.130 0.000 0.780 418 N N -0.527 118.263 118.700 0.149 0.000 2.177 418 N HA 0.003 4.784 4.740 0.069 0.000 0.218 418 N C 0.659 176.247 175.510 0.130 0.000 1.182 418 N CA -0.108 53.015 53.050 0.122 0.000 0.882 418 N CB 0.123 38.690 38.487 0.134 0.000 1.052 418 N HN -0.039 nan 8.380 nan 0.000 0.519 419 D N 2.124 122.647 120.400 0.204 0.000 2.170 419 D HA -0.172 4.509 4.640 0.069 0.000 0.193 419 D C 1.789 178.326 176.300 0.395 0.000 1.004 419 D CA 1.185 55.419 54.000 0.390 0.000 0.860 419 D CB -0.117 40.919 40.800 0.393 0.000 0.931 419 D HN 0.282 nan 8.370 nan 0.000 0.448 420 A N -0.195 122.755 122.820 0.217 0.000 2.178 420 A HA -0.059 4.302 4.320 0.069 0.000 0.218 420 A C 1.982 179.650 177.584 0.139 0.000 1.157 420 A CA 0.701 52.842 52.037 0.172 0.000 0.689 420 A CB -0.409 18.646 19.000 0.091 0.000 0.787 420 A HN 0.288 nan 8.150 nan 0.000 0.465 421 L N -0.965 120.317 121.223 0.099 0.000 2.640 421 L HA 0.234 4.615 4.340 0.069 0.000 0.230 421 L C -0.556 176.301 176.870 -0.022 0.000 1.123 421 L CA -0.368 54.490 54.840 0.029 0.000 0.900 421 L CB 0.077 42.132 42.059 -0.007 0.000 1.146 421 L HN 0.171 nan 8.230 nan 0.000 0.484 422 L N 0.014 121.221 121.223 -0.027 0.000 2.322 422 L HA 0.577 4.958 4.340 0.069 0.000 0.269 422 L C 0.734 177.435 176.870 -0.282 0.000 1.012 422 L CA -0.298 54.383 54.840 -0.266 0.000 0.815 422 L CB 0.937 42.609 42.059 -0.643 0.000 1.295 422 L HN -0.028 nan 8.230 nan 0.000 0.438 423 R N 0.464 120.785 120.500 -0.298 0.000 2.390 423 R HA 0.534 4.915 4.340 0.069 0.000 0.291 423 R C -1.394 174.693 176.300 -0.354 0.000 1.070 423 R CA -0.253 55.744 56.100 -0.172 0.000 1.014 423 R CB -0.137 30.126 30.300 -0.062 0.000 1.007 423 R HN 0.630 nan 8.270 nan 0.000 0.466 424 W N 1.953 123.357 121.300 0.172 0.000 2.844 424 W HA 0.572 5.282 4.660 0.084 0.000 0.340 424 W C -1.598 175.000 176.519 0.131 0.000 1.093 424 W CA -1.781 55.676 57.345 0.188 0.000 1.212 424 W CB 1.620 31.185 29.460 0.174 0.000 1.422 424 W HN 0.671 nan 8.180 nan 0.000 0.515 425 P HA 0.173 nan 4.420 nan 0.000 0.274 425 P C -0.944 176.571 177.300 0.359 0.000 1.246 425 P CA -0.348 63.059 63.100 0.511 0.000 0.795 425 P CB 0.880 32.812 31.700 0.388 0.000 1.006 426 F N 1.936 122.078 119.950 0.320 0.000 2.578 426 F HA 0.094 4.657 4.527 0.060 0.000 0.381 426 F C 0.803 176.578 175.800 -0.041 0.000 1.069 426 F CA 0.330 58.312 58.000 -0.031 0.000 1.231 426 F CB 0.108 39.187 39.000 0.131 0.000 1.086 426 F HN 0.288 nan 8.300 nan 0.000 0.564 427 N N 3.812 122.103 118.700 -0.682 0.000 2.536 427 N HA 0.089 4.870 4.740 0.069 0.000 0.286 427 N C -1.454 173.710 175.510 -0.577 0.000 1.577 427 N CA -0.304 52.471 53.050 -0.458 0.000 0.883 427 N CB 0.130 38.475 38.487 -0.236 0.000 1.390 427 N HN 0.495 nan 8.380 nan 0.000 0.491 428 Q N 0.371 119.600 119.800 -0.952 0.000 2.222 428 Q HA 0.218 4.600 4.340 0.069 0.000 0.252 428 Q C -0.262 175.538 176.000 -0.333 0.000 0.926 428 Q CA -0.393 55.044 55.803 -0.610 0.000 0.899 428 Q CB 1.976 30.291 28.738 -0.705 0.000 1.250 428 Q HN 0.246 nan 8.270 nan 0.000 0.441 429 K N 0.957 121.197 120.400 -0.267 0.000 2.326 429 K HA 0.309 4.670 4.320 0.069 0.000 0.275 429 K C -0.971 175.406 176.600 -0.371 0.000 1.018 429 K CA -0.212 55.904 56.287 -0.285 0.000 0.962 429 K CB 0.625 33.006 32.500 -0.200 0.000 0.953 429 K HN 0.321 nan 8.250 nan 0.000 0.475 430 V N 3.278 122.797 119.914 -0.657 0.000 2.531 430 V HA 0.239 4.400 4.120 0.069 0.000 0.301 430 V C -0.654 175.088 176.094 -0.587 0.000 1.034 430 V CA -0.786 61.075 62.300 -0.732 0.000 0.865 430 V CB 2.000 33.064 31.823 -1.266 0.000 0.995 430 V HN 0.871 nan 8.190 nan 0.000 0.424 431 T N 6.630 121.015 114.554 -0.281 0.000 2.779 431 T HA 0.665 5.057 4.350 0.069 0.000 0.280 431 T C -0.452 174.225 174.700 -0.039 0.000 0.987 431 T CA -0.261 61.760 62.100 -0.132 0.000 0.966 431 T CB 0.756 69.587 68.868 -0.061 0.000 0.933 431 T HN 0.342 nan 8.240 nan 0.000 0.442 432 L N 4.265 125.509 121.223 0.036 0.000 2.329 432 L HA 0.701 5.082 4.340 0.069 0.000 0.279 432 L C -0.298 176.736 176.870 0.274 0.000 1.014 432 L CA -0.800 54.090 54.840 0.083 0.000 0.814 432 L CB 1.603 43.608 42.059 -0.090 0.000 1.257 432 L HN 0.457 nan 8.230 nan 0.000 0.424 433 M N 4.150 123.909 119.600 0.264 0.000 2.501 433 M HA 0.434 4.955 4.480 0.069 0.000 0.293 433 M C -1.361 175.139 176.300 0.333 0.000 1.192 433 M CA -0.681 54.805 55.300 0.311 0.000 0.886 433 M CB 3.049 35.702 32.600 0.089 0.000 1.710 433 M HN 0.303 nan 8.290 nan 0.000 0.457 434 L N 3.829 125.223 121.223 0.286 0.000 2.301 434 L HA 0.546 4.928 4.340 0.069 0.000 0.278 434 L C -1.284 175.708 176.870 0.204 0.000 1.022 434 L CA -0.241 54.718 54.840 0.198 0.000 0.854 434 L CB 0.645 42.719 42.059 0.025 0.000 1.226 434 L HN 0.650 nan 8.230 nan 0.000 0.429 435 L N 3.449 124.780 121.223 0.181 0.000 2.453 435 L HA 0.174 4.555 4.340 0.069 0.000 0.272 435 L C 0.080 177.211 176.870 0.434 0.000 1.182 435 L CA -0.064 54.898 54.840 0.204 0.000 0.858 435 L CB 0.283 42.345 42.059 0.005 0.000 1.120 435 L HN 0.626 nan 8.230 nan 0.000 0.474 436 D N 2.584 123.328 120.400 0.573 0.000 2.347 436 D HA 0.079 4.761 4.640 0.069 0.000 0.235 436 D C 0.565 176.866 176.300 0.001 0.000 1.149 436 D CA -0.165 53.867 54.000 0.054 0.000 0.850 436 D CB 1.022 41.723 40.800 -0.165 0.000 1.061 436 D HN 0.427 nan 8.370 nan 0.000 0.487 437 Q N 2.688 122.451 119.800 -0.062 0.000 2.547 437 Q HA -0.040 4.341 4.340 0.069 0.000 0.217 437 Q C 0.491 176.426 176.000 -0.107 0.000 0.978 437 Q CA 0.337 56.094 55.803 -0.078 0.000 0.962 437 Q CB -0.125 28.583 28.738 -0.050 0.000 0.990 437 Q HN 0.542 nan 8.270 nan 0.000 0.538 438 N N 0.493 119.106 118.700 -0.145 0.000 2.197 438 N HA 0.026 4.807 4.740 0.069 0.000 0.228 438 N C -0.452 174.959 175.510 -0.165 0.000 1.212 438 N CA -0.178 52.783 53.050 -0.148 0.000 0.883 438 N CB 0.244 38.626 38.487 -0.175 0.000 1.107 438 N HN 0.160 nan 8.380 nan 0.000 0.519 439 N N 0.065 118.659 118.700 -0.177 0.000 2.712 439 N HA -0.320 4.462 4.740 0.069 0.000 0.263 439 N C 0.835 176.173 175.510 -0.286 0.000 0.954 439 N CA 0.684 53.576 53.050 -0.264 0.000 0.812 439 N CB -0.097 38.317 38.487 -0.123 0.000 0.912 439 N HN 0.465 nan 8.380 nan 0.000 0.551 440 R N -0.287 120.033 120.500 -0.300 0.000 2.144 440 R HA 0.352 4.733 4.340 0.069 0.000 0.195 440 R C 1.067 177.236 176.300 -0.218 0.000 1.077 440 R CA 1.350 57.321 56.100 -0.215 0.000 1.120 440 R CB -0.254 29.947 30.300 -0.164 0.000 1.060 440 R HN 0.511 nan 8.270 nan 0.000 0.520 441 E N 2.229 122.294 120.200 -0.226 0.000 2.621 441 E HA 0.463 4.854 4.350 0.069 0.000 0.263 441 E C -1.393 175.217 176.600 0.017 0.000 1.033 441 E CA -0.777 55.558 56.400 -0.108 0.000 0.778 441 E CB -0.167 29.516 29.700 -0.029 0.000 1.426 441 E HN 0.561 nan 8.360 nan 0.000 0.394 442 H N 0.438 119.557 119.070 0.081 0.000 2.803 442 H HA 0.275 4.874 4.556 0.071 0.000 0.330 442 H C 0.537 175.912 175.328 0.078 0.000 1.057 442 H CA -0.478 55.646 56.048 0.127 0.000 1.458 442 H CB 1.394 31.203 29.762 0.079 0.000 1.470 442 H HN 0.353 nan 8.280 nan 0.000 0.560 443 V N 6.078 126.087 119.914 0.159 0.000 2.508 443 V HA 0.091 4.253 4.120 0.069 0.000 0.281 443 V C 0.815 176.884 176.094 -0.042 0.000 1.041 443 V CA 0.114 62.361 62.300 -0.087 0.000 1.016 443 V CB 0.442 32.027 31.823 -0.398 0.000 0.984 443 V HN 0.596 nan 8.190 nan 0.000 0.478 444 I N 3.884 124.439 120.570 -0.025 0.000 2.828 444 I HA 0.726 4.938 4.170 0.069 0.000 0.302 444 I C -1.482 174.693 176.117 0.098 0.000 1.101 444 I CA -0.315 61.034 61.300 0.083 0.000 1.031 444 I CB 2.403 40.457 38.000 0.091 0.000 1.231 444 I HN 0.668 nan 8.210 nan 0.000 0.427 445 D N 4.227 124.762 120.400 0.224 0.000 2.623 445 D HA 0.810 5.491 4.640 0.069 0.000 0.241 445 D C -1.798 174.609 176.300 0.178 0.000 1.241 445 D CA -0.078 54.054 54.000 0.220 0.000 0.788 445 D CB 2.505 43.511 40.800 0.344 0.000 1.413 445 D HN 0.850 nan 8.370 nan 0.000 0.429 446 A N 0.497 123.396 122.820 0.132 0.000 2.602 446 A HA 0.893 5.254 4.320 0.069 0.000 0.290 446 A C -1.763 175.887 177.584 0.110 0.000 1.114 446 A CA -0.660 51.387 52.037 0.018 0.000 0.683 446 A CB 1.248 20.219 19.000 -0.048 0.000 1.281 446 A HN 0.762 nan 8.150 nan 0.000 0.416 447 F N -1.630 118.314 119.950 -0.011 0.000 2.719 447 F HA 0.793 5.370 4.527 0.085 0.000 0.309 447 F C -1.034 174.724 175.800 -0.070 0.000 1.138 447 F CA -0.953 57.035 58.000 -0.020 0.000 0.943 447 F CB 1.033 40.041 39.000 0.013 0.000 1.304 447 F HN 0.623 nan 8.300 nan 0.000 0.445 448 R N 1.535 122.165 120.500 0.217 0.000 2.589 448 R HA 0.618 4.999 4.340 0.069 0.000 0.293 448 R C -2.775 173.593 176.300 0.112 0.000 0.963 448 R CA -1.839 54.290 56.100 0.049 0.000 0.905 448 R CB 1.864 32.147 30.300 -0.029 0.000 1.144 448 R HN 0.400 nan 8.270 nan 0.000 0.459 449 P HA -0.022 nan 4.420 nan 0.000 0.271 449 P C -0.922 176.173 177.300 -0.340 0.000 1.216 449 P CA -0.186 62.512 63.100 -0.670 0.000 0.776 449 P CB 0.514 31.508 31.700 -1.177 0.000 0.881 450 D N 2.372 122.662 120.400 -0.183 0.000 2.422 450 D HA 0.016 4.697 4.640 0.069 0.000 0.227 450 D C 1.001 177.375 176.300 0.122 0.000 1.190 450 D CA -0.143 53.883 54.000 0.043 0.000 0.905 450 D CB -0.016 40.867 40.800 0.138 0.000 1.034 450 D HN -0.064 nan 8.370 nan 0.000 0.507 451 V N 3.174 123.123 119.914 0.059 0.000 2.613 451 V HA -0.315 3.846 4.120 0.069 0.000 0.259 451 V C 2.340 178.532 176.094 0.163 0.000 1.099 451 V CA 2.452 64.819 62.300 0.113 0.000 1.115 451 V CB -1.207 30.653 31.823 0.062 0.000 0.686 451 V HN 0.815 nan 8.190 nan 0.000 0.481 452 T N -4.351 110.290 114.554 0.146 0.000 3.037 452 T HA 0.082 4.474 4.350 0.069 0.000 0.251 452 T C 1.083 175.873 174.700 0.150 0.000 1.079 452 T CA 0.712 62.889 62.100 0.129 0.000 1.067 452 T CB 0.164 69.084 68.868 0.088 0.000 0.948 452 T HN 0.372 nan 8.240 nan 0.000 0.496 453 S N 1.638 117.471 115.700 0.221 0.000 2.589 453 S HA 0.258 4.770 4.470 0.069 0.000 0.265 453 S C 1.483 176.174 174.600 0.152 0.000 1.342 453 S CA -0.009 58.309 58.200 0.197 0.000 1.005 453 S CB 0.748 64.125 63.200 0.294 0.000 0.909 453 S HN 0.578 nan 8.310 nan 0.000 0.555 454 S N 1.829 117.553 115.700 0.040 0.000 2.575 454 S HA 0.090 4.601 4.470 0.069 0.000 0.215 454 S C 1.467 176.000 174.600 -0.113 0.000 0.966 454 S CA 0.327 58.520 58.200 -0.012 0.000 0.911 454 S CB -0.104 63.076 63.200 -0.034 0.000 0.780 454 S HN 0.522 nan 8.310 nan 0.000 0.514 455 S N 1.287 116.831 115.700 -0.260 0.000 2.406 455 S HA 0.195 4.706 4.470 0.069 0.000 0.228 455 S C 0.417 174.614 174.600 -0.671 0.000 1.020 455 S CA 0.672 58.516 58.200 -0.593 0.000 0.965 455 S CB -0.366 62.238 63.200 -0.992 0.000 0.798 455 S HN 0.705 nan 8.310 nan 0.000 0.488 456 F N 1.520 121.573 119.950 0.171 0.000 2.668 456 F HA 0.389 4.957 4.527 0.068 0.000 0.297 456 F C 0.689 176.711 175.800 0.370 0.000 1.124 456 F CA -0.494 57.687 58.000 0.302 0.000 1.353 456 F CB -0.050 39.173 39.000 0.373 0.000 0.992 456 F HN -0.055 nan 8.300 nan 0.000 0.524 457 Q N 0.873 120.826 119.800 0.255 0.000 2.214 457 Q HA 0.256 4.638 4.340 0.069 0.000 0.251 457 Q C 0.276 176.181 176.000 -0.158 0.000 0.936 457 Q CA -0.820 55.082 55.803 0.165 0.000 0.894 457 Q CB 1.329 30.095 28.738 0.045 0.000 1.252 457 Q HN 0.293 nan 8.270 nan 0.000 0.448 458 R N 2.243 122.382 120.500 -0.601 0.000 2.504 458 R HA 0.017 4.398 4.340 0.069 0.000 0.291 458 R C -2.064 173.777 176.300 -0.765 0.000 0.974 458 R CA -0.785 54.353 56.100 -1.602 0.000 1.077 458 R CB -0.137 29.137 30.300 -1.710 0.000 0.926 458 R HN 0.235 nan 8.270 nan 0.000 0.407 459 P HA -0.090 nan 4.420 nan 0.000 0.261 459 P C -0.216 176.931 177.300 -0.255 0.000 1.183 459 P CA 0.002 62.906 63.100 -0.327 0.000 0.761 459 P CB 0.945 32.506 31.700 -0.232 0.000 0.785 460 V N 2.780 122.579 119.914 -0.191 0.000 3.212 460 V HA 0.058 4.219 4.120 0.069 0.000 0.244 460 V C 0.844 176.865 176.094 -0.121 0.000 1.151 460 V CA 1.012 63.225 62.300 -0.144 0.000 1.119 460 V CB -0.446 31.305 31.823 -0.121 0.000 0.838 460 V HN 0.509 nan 8.190 nan 0.000 0.470 461 N N 0.467 119.090 118.700 -0.128 0.000 2.485 461 N HA 0.150 4.931 4.740 0.069 0.000 0.280 461 N C 0.447 175.877 175.510 -0.133 0.000 1.205 461 N CA -0.353 52.627 53.050 -0.118 0.000 0.959 461 N CB 1.294 39.713 38.487 -0.114 0.000 1.206 461 N HN -0.012 nan 8.380 nan 0.000 0.545 462 D N 0.412 120.733 120.400 -0.132 0.000 2.158 462 D HA -0.093 4.588 4.640 0.069 0.000 0.197 462 D C -0.206 175.980 176.300 -0.191 0.000 0.995 462 D CA 1.760 55.669 54.000 -0.153 0.000 0.846 462 D CB 0.323 41.026 40.800 -0.162 0.000 0.941 462 D HN 0.385 nan 8.370 nan 0.000 0.456 463 M N -0.107 119.375 119.600 -0.196 0.000 2.446 463 M HA 0.288 4.809 4.480 0.069 0.000 0.294 463 M C -0.429 175.762 176.300 -0.182 0.000 1.158 463 M CA -0.941 54.227 55.300 -0.219 0.000 0.899 463 M CB 2.327 34.775 32.600 -0.254 0.000 1.687 463 M HN -0.260 nan 8.290 nan 0.000 0.455 464 N N 1.326 119.908 118.700 -0.197 0.000 2.374 464 N HA 0.521 5.303 4.740 0.069 0.000 0.284 464 N C -0.484 174.922 175.510 -0.174 0.000 1.280 464 N CA -0.295 52.644 53.050 -0.185 0.000 0.963 464 N CB 0.652 39.011 38.487 -0.214 0.000 1.141 464 N HN 0.569 nan 8.380 nan 0.000 0.565 465 I N 1.024 121.489 120.570 -0.174 0.000 2.496 465 I HA 0.109 4.320 4.170 0.069 0.000 0.285 465 I C 0.859 176.863 176.117 -0.188 0.000 1.080 465 I CA -0.452 60.755 61.300 -0.156 0.000 1.404 465 I CB 0.593 38.509 38.000 -0.140 0.000 1.403 465 I HN 0.415 nan 8.210 nan 0.000 0.539 466 A N 5.460 128.193 122.820 -0.145 0.000 2.386 466 A HA 0.575 4.936 4.320 0.069 0.000 0.248 466 A C 0.114 177.654 177.584 -0.073 0.000 1.082 466 A CA -0.112 51.867 52.037 -0.096 0.000 0.789 466 A CB 0.428 19.398 19.000 -0.050 0.000 1.025 466 A HN 0.812 nan 8.150 nan 0.000 0.490 467 S N 0.133 115.911 115.700 0.130 0.000 2.537 467 S HA 0.851 5.363 4.470 0.069 0.000 0.271 467 S C -0.120 174.657 174.600 0.294 0.000 1.148 467 S CA 0.178 58.514 58.200 0.228 0.000 0.868 467 S CB 1.347 64.579 63.200 0.054 0.000 1.115 467 S HN 2.338 nan 8.310 nan 0.000 0.461 468 G N 0.144 109.046 108.800 0.170 0.000 2.680 468 G HA2 0.332 4.333 3.960 0.069 0.000 0.092 468 G HA3 0.332 4.333 3.960 0.069 0.000 0.092 468 G C -1.380 173.390 174.900 -0.217 0.000 1.097 468 G CA 0.308 45.297 45.100 -0.185 0.000 1.368 468 G HN 1.389 nan 8.290 nan 0.000 0.619 469 C N 3.000 122.090 119.300 -0.350 0.000 2.534 469 C HA 0.512 5.013 4.460 0.069 0.000 0.309 469 C C -1.009 173.795 174.990 -0.310 0.000 1.072 469 C CA -0.704 58.209 59.018 -0.175 0.000 1.441 469 C CB 1.608 29.399 27.740 0.084 0.000 1.906 469 C HN 0.547 nan 8.230 nan 0.000 0.429 470 P HA -0.083 nan 4.420 nan 0.000 0.220 470 P C 0.373 177.688 177.300 0.025 0.000 1.148 470 P CA 1.258 64.314 63.100 -0.073 0.000 0.803 470 P CB 0.464 32.209 31.700 0.074 0.000 0.782 471 L N -1.111 120.164 121.223 0.086 0.000 3.047 471 L HA 0.269 4.650 4.340 0.069 0.000 0.242 471 L C 1.461 178.516 176.870 0.309 0.000 1.315 471 L CA -0.623 54.368 54.840 0.252 0.000 1.042 471 L CB -0.407 41.731 42.059 0.131 0.000 1.420 471 L HN -0.201 nan 8.230 nan 0.000 0.517 472 F N 0.768 120.756 119.950 0.064 0.000 2.134 472 F HA -0.074 4.494 4.527 0.068 0.000 0.299 472 F C 0.825 176.605 175.800 -0.033 0.000 1.097 472 F CA 0.319 58.323 58.000 0.006 0.000 1.264 472 F CB 0.269 39.252 39.000 -0.029 0.000 1.001 472 F HN 0.321 nan 8.300 nan 0.000 0.479 473 C N 0.614 119.822 119.300 -0.154 0.000 3.113 473 C HA 0.439 4.941 4.460 0.069 0.000 0.376 473 C C -2.778 171.952 174.990 -0.434 0.000 1.077 473 C CA -1.530 57.251 59.018 -0.395 0.000 1.253 473 C CB 1.042 28.506 27.740 -0.460 0.000 1.637 473 C HN 0.055 nan 8.230 nan 0.000 0.535 474 P HA 0.152 nan 4.420 nan 0.000 0.271 474 P C 0.635 177.806 177.300 -0.215 0.000 1.216 474 P CA 0.041 62.786 63.100 -0.591 0.000 0.771 474 P CB 0.818 32.257 31.700 -0.435 0.000 0.864 475 V N 2.806 122.679 119.914 -0.069 0.000 2.261 475 V HA -0.273 3.888 4.120 0.069 0.000 0.246 475 V C 2.323 178.427 176.094 0.017 0.000 1.047 475 V CA 2.816 65.127 62.300 0.019 0.000 1.015 475 V CB -1.515 30.349 31.823 0.069 0.000 0.642 475 V HN 0.725 nan 8.190 nan 0.000 0.446 476 S N 0.183 115.888 115.700 0.009 0.000 2.444 476 S HA -0.346 4.165 4.470 0.069 0.000 0.244 476 S C 1.826 176.434 174.600 0.015 0.000 1.025 476 S CA 2.053 60.263 58.200 0.017 0.000 0.995 476 S CB -0.669 62.537 63.200 0.010 0.000 0.781 476 S HN 0.659 nan 8.310 nan 0.000 0.496 477 K N -0.212 120.176 120.400 -0.019 0.000 2.589 477 K HA 0.120 4.481 4.320 0.069 0.000 0.192 477 K C 1.115 177.744 176.600 0.048 0.000 1.029 477 K CA 0.571 56.854 56.287 -0.007 0.000 1.031 477 K CB -0.039 32.396 32.500 -0.109 0.000 0.821 477 K HN 0.434 nan 8.250 nan 0.000 0.502 478 M N -1.057 118.578 119.600 0.058 0.000 2.394 478 M HA 0.083 4.604 4.480 0.069 0.000 0.203 478 M C 0.628 177.000 176.300 0.121 0.000 1.713 478 M CA 0.258 55.616 55.300 0.098 0.000 1.063 478 M CB -0.359 32.320 32.600 0.132 0.000 1.431 478 M HN -0.060 nan 8.290 nan 0.000 0.572 479 E N 1.972 122.243 120.200 0.119 0.000 2.445 479 E HA 0.210 4.601 4.350 0.069 0.000 0.204 479 E C 0.400 177.042 176.600 0.070 0.000 1.194 479 E CA 0.154 56.616 56.400 0.102 0.000 0.950 479 E CB -0.452 29.295 29.700 0.079 0.000 0.976 479 E HN 0.422 nan 8.360 nan 0.000 0.519 480 A N 0.470 123.330 122.820 0.066 0.000 3.886 480 A HA 0.438 4.800 4.320 0.069 0.000 0.217 480 A C -0.530 177.079 177.584 0.041 0.000 0.876 480 A CA -0.612 51.452 52.037 0.046 0.000 0.726 480 A CB 0.863 19.885 19.000 0.037 0.000 1.479 480 A HN 0.034 nan 8.150 nan 0.000 0.792 481 K N 1.332 121.748 120.400 0.027 0.000 2.263 481 K HA 0.337 4.698 4.320 0.069 0.000 0.282 481 K C -0.563 176.041 176.600 0.006 0.000 1.089 481 K CA -0.017 56.277 56.287 0.013 0.000 0.907 481 K CB -0.271 32.231 32.500 0.003 0.000 1.148 481 K HN 0.805 nan 8.250 nan 0.000 0.470 482 N N 0.161 118.862 118.700 0.001 0.000 2.831 482 N HA 0.213 4.994 4.740 0.069 0.000 0.276 482 N C -0.408 175.038 175.510 -0.107 0.000 1.416 482 N CA -0.999 52.035 53.050 -0.027 0.000 0.799 482 N CB 1.538 40.078 38.487 0.088 0.000 1.554 482 N HN 0.226 nan 8.380 nan 0.000 0.541 483 S N -1.673 113.862 115.700 -0.274 0.000 2.602 483 S HA 0.203 4.714 4.470 0.069 0.000 0.240 483 S C -0.130 174.231 174.600 -0.397 0.000 0.992 483 S CA -0.519 57.487 58.200 -0.324 0.000 0.971 483 S CB -0.649 62.334 63.200 -0.361 0.000 0.855 483 S HN 0.587 nan 8.310 nan 0.000 0.481 484 Y N 0.948 121.215 120.300 -0.056 0.000 2.503 484 Y HA 0.419 5.009 4.550 0.067 0.000 0.277 484 Y C 0.688 176.511 175.900 -0.128 0.000 1.102 484 Y CA -0.367 57.692 58.100 -0.069 0.000 1.261 484 Y CB 0.362 38.764 38.460 -0.097 0.000 1.096 484 Y HN 0.160 nan 8.280 nan 0.000 0.546 485 V N 1.932 121.827 119.914 -0.032 0.000 2.334 485 V HA 0.491 4.652 4.120 0.069 0.000 0.281 485 V C -0.602 175.467 176.094 -0.041 0.000 1.016 485 V CA -0.694 61.534 62.300 -0.120 0.000 0.832 485 V CB 1.170 32.893 31.823 -0.167 0.000 0.999 485 V HN 0.031 nan 8.190 nan 0.000 0.439 486 R N 3.293 123.788 120.500 -0.008 0.000 2.686 486 R HA 0.491 4.872 4.340 0.069 0.000 0.283 486 R C -0.240 176.083 176.300 0.037 0.000 0.978 486 R CA -0.305 55.807 56.100 0.020 0.000 0.897 486 R CB 1.138 31.461 30.300 0.037 0.000 1.192 486 R HN 0.692 nan 8.270 nan 0.000 0.457 487 D N 2.999 123.419 120.400 0.033 0.000 2.737 487 D HA -0.246 4.435 4.640 0.069 0.000 0.233 487 D C -0.572 175.749 176.300 0.034 0.000 1.155 487 D CA 1.792 55.814 54.000 0.036 0.000 0.667 487 D CB -0.763 40.066 40.800 0.048 0.000 1.060 487 D HN 0.911 nan 8.370 nan 0.000 0.427 488 D N -1.634 118.791 120.400 0.040 0.000 2.708 488 D HA -0.196 4.485 4.640 0.069 0.000 0.236 488 D C -0.564 175.768 176.300 0.053 0.000 1.146 488 D CA 1.456 55.499 54.000 0.071 0.000 0.662 488 D CB -0.831 40.012 40.800 0.071 0.000 1.059 488 D HN 0.729 nan 8.370 nan 0.000 0.428 489 A N -0.295 122.507 122.820 -0.029 0.000 2.574 489 A HA 0.723 5.084 4.320 0.069 0.000 0.297 489 A C -0.314 177.122 177.584 -0.246 0.000 1.062 489 A CA -0.500 51.450 52.037 -0.144 0.000 0.686 489 A CB 1.225 20.108 19.000 -0.194 0.000 1.285 489 A HN 0.629 nan 8.150 nan 0.000 0.403 490 I N -2.395 117.941 120.570 -0.390 0.000 2.957 490 I HA 0.918 5.130 4.170 0.069 0.000 0.310 490 I C -1.509 174.340 176.117 -0.446 0.000 1.063 490 I CA -1.101 60.017 61.300 -0.302 0.000 1.033 490 I CB 2.094 39.863 38.000 -0.386 0.000 1.230 490 I HN 0.401 nan 8.210 nan 0.000 0.447 491 F N 3.985 123.869 119.950 -0.111 0.000 2.477 491 F HA 0.564 5.131 4.527 0.066 0.000 0.335 491 F C -0.227 175.541 175.800 -0.053 0.000 1.130 491 F CA -0.701 57.243 58.000 -0.093 0.000 0.948 491 F CB 1.653 40.614 39.000 -0.066 0.000 1.154 491 F HN 0.160 nan 8.300 nan 0.000 0.439 492 I N 3.343 123.958 120.570 0.076 0.000 2.392 492 I HA 0.385 4.597 4.170 0.069 0.000 0.295 492 I C -0.265 175.940 176.117 0.146 0.000 0.985 492 I CA -0.759 60.625 61.300 0.141 0.000 1.221 492 I CB 1.783 39.904 38.000 0.201 0.000 1.366 492 I HN 0.578 nan 8.210 nan 0.000 0.467 493 K N 4.310 124.779 120.400 0.115 0.000 2.371 493 K HA 0.830 5.191 4.320 0.069 0.000 0.251 493 K C -1.477 175.171 176.600 0.079 0.000 0.934 493 K CA -0.544 55.773 56.287 0.050 0.000 0.798 493 K CB 2.475 34.966 32.500 -0.015 0.000 1.204 493 K HN 0.755 nan 8.250 nan 0.000 0.427 494 A N 4.570 127.426 122.820 0.061 0.000 2.393 494 A HA 0.662 5.023 4.320 0.069 0.000 0.306 494 A C -1.169 176.449 177.584 0.056 0.000 1.050 494 A CA -0.814 51.279 52.037 0.092 0.000 0.724 494 A CB 0.701 19.829 19.000 0.214 0.000 1.248 494 A HN 0.687 nan 8.150 nan 0.000 0.424 495 I N 2.800 123.402 120.570 0.053 0.000 2.439 495 I HA 0.297 4.508 4.170 0.069 0.000 0.283 495 I C -0.806 175.335 176.117 0.041 0.000 1.023 495 I CA -0.847 60.484 61.300 0.053 0.000 1.100 495 I CB 1.972 39.983 38.000 0.019 0.000 1.238 495 I HN 0.297 nan 8.210 nan 0.000 0.445 496 V N 5.134 125.122 119.914 0.123 0.000 2.385 496 V HA 0.100 4.261 4.120 0.069 0.000 0.269 496 V C 0.453 176.575 176.094 0.048 0.000 1.043 496 V CA -0.455 61.898 62.300 0.088 0.000 0.906 496 V CB 1.221 33.197 31.823 0.255 0.000 0.995 496 V HN 0.703 nan 8.190 nan 0.000 0.467 497 D N 4.290 124.669 120.400 -0.035 0.000 2.493 497 D HA 0.028 4.710 4.640 0.069 0.000 0.240 497 D C 0.596 176.880 176.300 -0.027 0.000 1.142 497 D CA 0.113 54.090 54.000 -0.039 0.000 0.872 497 D CB 1.175 41.925 40.800 -0.083 0.000 1.173 497 D HN 0.499 nan 8.370 nan 0.000 0.467 498 L N 3.110 124.335 121.223 0.003 0.000 2.653 498 L HA 0.067 4.448 4.340 0.069 0.000 0.231 498 L C 0.962 177.827 176.870 -0.008 0.000 1.153 498 L CA -0.161 54.689 54.840 0.018 0.000 0.933 498 L CB 0.030 42.123 42.059 0.057 0.000 1.175 498 L HN 0.289 nan 8.230 nan 0.000 0.473 499 T N 1.034 115.567 114.554 -0.034 0.000 2.866 499 T HA 0.183 4.574 4.350 0.069 0.000 0.293 499 T C 1.255 175.927 174.700 -0.047 0.000 1.005 499 T CA 1.233 63.310 62.100 -0.038 0.000 1.162 499 T CB 0.680 69.517 68.868 -0.051 0.000 0.968 499 T HN 0.650 nan 8.240 nan 0.000 0.530 500 G N 2.609 111.391 108.800 -0.030 0.000 2.159 500 G HA2 -0.204 3.797 3.960 0.069 0.000 0.256 500 G HA3 -0.204 3.797 3.960 0.069 0.000 0.256 500 G C 0.064 174.953 174.900 -0.018 0.000 0.977 500 G CA 0.085 45.167 45.100 -0.030 0.000 0.652 500 G HN 0.636 nan 8.290 nan 0.000 0.531 501 L N 0.000 121.222 121.223 -0.001 0.000 2.949 501 L HA 0.000 4.381 4.340 0.069 0.000 0.249 501 L CA 0.000 54.854 54.840 0.023 0.000 0.813 501 L CB 0.000 42.095 42.059 0.060 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502