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_C 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 0.566 120.966 120.400 0.000 0.000 2.224 312 D HA 0.123 4.765 4.640 0.004 0.000 0.205 312 D C 2.146 178.446 176.300 0.000 0.000 0.965 312 D CA 2.467 56.467 54.000 0.000 0.000 0.852 312 D CB -0.514 40.286 40.800 0.000 0.000 0.947 312 D HN 0.923 nan 8.370 nan 0.000 0.494 313 K N 0.107 120.507 120.400 0.000 0.000 2.002 313 K HA 0.224 4.546 4.320 0.004 0.000 0.209 313 K C 2.718 179.318 176.600 0.000 0.000 1.048 313 K CA 2.087 58.374 56.287 0.000 0.000 0.930 313 K CB -1.672 30.828 32.500 0.000 0.000 0.714 313 K HN 1.099 nan 8.250 nan 0.000 0.438 314 I N 1.335 121.905 120.570 0.000 0.000 2.286 314 I HA 0.010 4.182 4.170 0.004 0.000 0.248 314 I C 2.706 178.823 176.117 0.000 0.000 1.115 314 I CA 2.829 64.129 61.300 0.000 0.000 1.392 314 I CB -1.920 36.080 38.000 0.000 0.000 1.065 314 I HN 0.714 nan 8.210 nan 0.000 0.418 315 E N 0.693 120.893 120.200 0.000 0.000 2.077 315 E HA -0.035 4.318 4.350 0.004 0.000 0.193 315 E C 2.543 179.143 176.600 0.000 0.000 0.989 315 E CA 2.079 58.479 56.400 0.000 0.000 0.800 315 E CB -1.227 28.473 29.700 0.000 0.000 0.746 315 E HN 1.331 nan 8.360 nan 0.000 0.452 316 A N 0.583 123.403 122.820 0.000 0.000 1.877 316 A HA 0.193 4.515 4.320 0.004 0.000 0.216 316 A C 2.873 180.458 177.584 0.000 0.000 1.186 316 A CA 3.244 55.281 52.037 0.000 0.000 0.620 316 A CB -1.093 17.907 19.000 0.000 0.000 0.822 316 A HN 1.289 nan 8.150 nan 0.000 0.443 317 L N -0.879 120.344 121.223 0.001 0.000 1.970 317 L HA 0.046 4.388 4.340 0.004 0.000 0.212 317 L C 3.108 179.979 176.870 0.001 0.000 1.071 317 L CA 3.353 58.193 54.840 0.001 0.000 0.751 317 L CB -2.156 39.904 42.059 0.001 0.000 0.889 317 L HN 0.723 nan 8.230 nan 0.000 0.432 318 S N -0.152 115.549 115.700 0.001 0.000 2.368 318 S HA -0.228 4.244 4.470 0.004 0.000 0.226 318 S C 2.572 177.172 174.600 0.001 0.000 1.044 318 S CA 3.531 61.731 58.200 0.001 0.000 1.062 318 S CB -1.185 62.016 63.200 0.000 0.000 0.931 318 S HN 1.387 nan 8.310 nan 0.000 0.440 319 S N 0.947 116.647 115.700 0.000 0.000 2.399 319 S HA 0.104 4.576 4.470 0.004 0.000 0.231 319 S C 2.228 176.829 174.600 0.000 0.000 1.022 319 S CA 2.534 60.734 58.200 0.000 0.000 0.983 319 S CB -0.880 62.320 63.200 0.000 0.000 0.803 319 S HN 0.953 nan 8.310 nan 0.000 0.480 320 K N 0.674 121.074 120.400 0.001 0.000 2.025 320 K HA 0.371 4.693 4.320 0.004 0.000 0.207 320 K C 2.528 179.129 176.600 0.001 0.000 1.049 320 K CA 1.687 57.974 56.287 0.001 0.000 0.933 320 K CB -1.943 30.558 32.500 0.001 0.000 0.714 320 K HN 0.994 nan 8.250 nan 0.000 0.438 321 V N 0.730 120.644 119.914 0.001 0.000 2.392 321 V HA -0.209 3.913 4.120 0.004 0.000 0.249 321 V C 2.778 178.872 176.094 0.001 0.000 1.059 321 V CA 3.652 65.952 62.300 0.001 0.000 1.051 321 V CB -1.669 30.154 31.823 0.001 0.000 0.658 321 V HN 0.689 nan 8.190 nan 0.000 0.455 322 Q N -0.817 118.984 119.800 0.001 0.000 2.061 322 Q HA -0.243 4.099 4.340 0.004 0.000 0.204 322 Q C 2.228 178.228 176.000 0.001 0.000 0.984 322 Q CA 3.674 59.478 55.803 0.001 0.000 0.846 322 Q CB -1.297 27.442 28.738 0.000 0.000 0.902 322 Q HN 1.195 nan 8.270 nan 0.000 0.421 323 Q N -0.060 119.740 119.800 0.001 0.000 2.230 323 Q HA 0.270 4.612 4.340 0.004 0.000 0.202 323 Q C 2.216 178.216 176.000 0.001 0.000 0.963 323 Q CA 1.366 57.170 55.803 0.001 0.000 0.866 323 Q CB -0.578 28.160 28.738 0.000 0.000 0.931 323 Q HN 0.808 nan 8.270 nan 0.000 0.452 324 L N -0.344 120.879 121.223 0.001 0.000 2.027 324 L HA -0.135 4.207 4.340 0.004 0.000 0.206 324 L C 2.732 179.603 176.870 0.002 0.000 1.074 324 L CA 2.171 57.012 54.840 0.002 0.000 0.745 324 L CB -0.113 41.947 42.059 0.002 0.000 0.898 324 L HN 0.666 nan 8.230 nan 0.000 0.433 325 E N -0.030 120.171 120.200 0.002 0.000 2.058 325 E HA -0.325 4.027 4.350 0.004 0.000 0.194 325 E C 2.351 178.952 176.600 0.002 0.000 0.997 325 E CA 1.830 58.231 56.400 0.002 0.000 0.801 325 E CB -0.012 29.689 29.700 0.002 0.000 0.746 325 E HN 0.492 nan 8.360 nan 0.000 0.450 326 R N 0.611 121.112 120.500 0.001 0.000 2.127 326 R HA -0.157 4.186 4.340 0.004 0.000 0.238 326 R C 2.382 178.683 176.300 0.001 0.000 1.134 326 R CA 2.098 58.198 56.100 0.001 0.000 0.975 326 R CB -1.703 28.597 30.300 0.001 0.000 0.865 326 R HN 0.520 nan 8.270 nan 0.000 0.447 327 S N 0.082 115.783 115.700 0.001 0.000 2.355 327 S HA -0.040 4.433 4.470 0.004 0.000 0.222 327 S C 2.507 177.109 174.600 0.002 0.000 1.031 327 S CA 1.838 60.039 58.200 0.002 0.000 0.993 327 S CB -0.981 62.220 63.200 0.002 0.000 0.859 327 S HN 1.021 nan 8.310 nan 0.000 0.453 328 I N 2.428 123.000 120.570 0.003 0.000 2.248 328 I HA 0.077 4.250 4.170 0.004 0.000 0.248 328 I C 2.882 179.001 176.117 0.003 0.000 1.107 328 I CA 2.163 63.465 61.300 0.003 0.000 1.373 328 I CB -2.219 35.783 38.000 0.003 0.000 1.055 328 I HN 0.579 nan 8.210 nan 0.000 0.418 329 G N -0.073 108.728 108.800 0.003 0.000 2.422 329 G HA2 -0.149 3.813 3.960 0.004 0.000 0.218 329 G HA3 -0.149 3.813 3.960 0.004 0.000 0.218 329 G C 1.708 176.610 174.900 0.003 0.000 1.146 329 G CA 1.086 46.188 45.100 0.003 0.000 0.769 329 G HN 0.643 nan 8.290 nan 0.000 0.547 330 L N 0.506 121.730 121.223 0.002 0.000 2.109 330 L HA 0.023 4.365 4.340 0.004 0.000 0.207 330 L C 3.505 180.377 176.870 0.003 0.000 1.086 330 L CA 1.446 56.288 54.840 0.002 0.000 0.760 330 L CB -0.523 41.537 42.059 0.001 0.000 0.910 330 L HN 0.375 nan 8.230 nan 0.000 0.437 331 K N 0.446 120.848 120.400 0.004 0.000 2.147 331 K HA -0.193 4.130 4.320 0.004 0.000 0.205 331 K C 1.783 178.387 176.600 0.006 0.000 1.049 331 K CA 1.927 58.217 56.287 0.005 0.000 0.936 331 K CB -1.940 30.562 32.500 0.005 0.000 0.722 331 K HN 0.574 nan 8.250 nan 0.000 0.446 332 D N 0.966 121.369 120.400 0.005 0.000 2.117 332 D HA -0.008 4.634 4.640 0.004 0.000 0.197 332 D C 2.144 178.448 176.300 0.006 0.000 0.987 332 D CA 1.395 55.399 54.000 0.006 0.000 0.829 332 D CB -0.336 40.468 40.800 0.006 0.000 0.961 332 D HN 0.398 nan 8.370 nan 0.000 0.460 333 L N -0.099 121.127 121.223 0.005 0.000 2.056 333 L HA 0.018 4.361 4.340 0.004 0.000 0.207 333 L C 3.344 180.217 176.870 0.005 0.000 1.078 333 L CA 1.209 56.051 54.840 0.004 0.000 0.749 333 L CB -0.343 41.717 42.059 0.002 0.000 0.901 333 L HN 0.371 nan 8.230 nan 0.000 0.433 334 A N -0.327 122.496 122.820 0.005 0.000 1.898 334 A HA -0.258 4.064 4.320 0.004 0.000 0.216 334 A C 2.248 179.837 177.584 0.008 0.000 1.181 334 A CA 1.868 53.908 52.037 0.006 0.000 0.620 334 A CB -0.473 18.530 19.000 0.005 0.000 0.819 334 A HN 0.342 nan 8.150 nan 0.000 0.442 335 M N 0.423 120.028 119.600 0.009 0.000 2.065 335 M HA -0.098 4.384 4.480 0.004 0.000 0.259 335 M C 2.172 178.480 176.300 0.013 0.000 1.069 335 M CA 2.033 57.340 55.300 0.011 0.000 1.110 335 M CB -0.633 31.973 32.600 0.011 0.000 1.328 335 M HN 0.369 nan 8.290 nan 0.000 0.405 336 A N -0.537 122.290 122.820 0.012 0.000 1.902 336 A HA -0.227 4.095 4.320 0.004 0.000 0.217 336 A C 2.112 179.705 177.584 0.013 0.000 1.181 336 A CA 2.111 54.156 52.037 0.014 0.000 0.623 336 A CB -1.317 17.690 19.000 0.012 0.000 0.818 336 A HN 0.712 nan 8.150 nan 0.000 0.443 337 D N -0.442 119.964 120.400 0.010 0.000 2.144 337 D HA -0.148 4.495 4.640 0.004 0.000 0.199 337 D C 1.799 178.106 176.300 0.012 0.000 0.984 337 D CA 1.444 55.449 54.000 0.008 0.000 0.834 337 D CB -0.040 40.763 40.800 0.004 0.000 0.955 337 D HN 0.310 nan 8.370 nan 0.000 0.465 338 L N 1.207 122.439 121.223 0.014 0.000 2.131 338 L HA -0.023 4.319 4.340 0.004 0.000 0.206 338 L C 2.104 178.988 176.870 0.022 0.000 1.087 338 L CA 1.425 56.275 54.840 0.017 0.000 0.767 338 L CB -0.334 41.735 42.059 0.016 0.000 0.917 338 L HN -0.051 nan 8.230 nan 0.000 0.441 339 E N -1.108 119.105 120.200 0.023 0.000 2.106 339 E HA -0.273 4.080 4.350 0.004 0.000 0.192 339 E C 2.029 178.649 176.600 0.033 0.000 0.984 339 E CA 0.998 57.415 56.400 0.028 0.000 0.806 339 E CB -0.063 29.653 29.700 0.027 0.000 0.750 339 E HN 0.433 nan 8.360 nan 0.000 0.458 340 Q N 1.805 121.621 119.800 0.028 0.000 2.050 340 Q HA -0.213 4.129 4.340 0.004 0.000 0.202 340 Q C 1.936 177.955 176.000 0.031 0.000 0.980 340 Q CA 1.839 57.660 55.803 0.029 0.000 0.840 340 Q CB -0.108 28.641 28.738 0.018 0.000 0.898 340 Q HN -0.015 nan 8.270 nan 0.000 0.424 341 K N -0.603 119.813 120.400 0.027 0.000 2.001 341 K HA -0.125 4.198 4.320 0.004 0.000 0.214 341 K C 1.869 178.495 176.600 0.044 0.000 1.050 341 K CA 1.983 58.289 56.287 0.031 0.000 0.934 341 K CB -0.858 31.658 32.500 0.027 0.000 0.718 341 K HN 0.141 nan 8.250 nan 0.000 0.443 342 V N 0.799 120.739 119.914 0.043 0.000 2.332 342 V HA -0.248 3.875 4.120 0.004 0.000 0.248 342 V C 2.265 178.395 176.094 0.061 0.000 1.055 342 V CA 1.745 64.075 62.300 0.050 0.000 1.038 342 V CB -0.524 31.324 31.823 0.043 0.000 0.651 342 V HN 0.251 nan 8.190 nan 0.000 0.450 343 L N -0.186 121.073 121.223 0.060 0.000 2.131 343 L HA -0.157 4.186 4.340 0.004 0.000 0.210 343 L C 2.391 179.313 176.870 0.087 0.000 1.092 343 L CA 1.723 56.607 54.840 0.074 0.000 0.759 343 L CB -0.954 41.148 42.059 0.071 0.000 0.903 343 L HN 0.433 nan 8.230 nan 0.000 0.435 344 E N -1.270 118.975 120.200 0.074 0.000 2.112 344 E HA -0.146 4.207 4.350 0.004 0.000 0.190 344 E C 2.241 178.903 176.600 0.103 0.000 0.979 344 E CA 0.851 57.297 56.400 0.077 0.000 0.814 344 E CB -0.155 29.572 29.700 0.045 0.000 0.762 344 E HN 0.465 nan 8.360 nan 0.000 0.460 345 M N 0.710 120.370 119.600 0.099 0.000 2.132 345 M HA -0.164 4.318 4.480 0.004 0.000 0.263 345 M C 2.401 178.779 176.300 0.130 0.000 1.065 345 M CA 1.311 56.681 55.300 0.117 0.000 1.122 345 M CB -0.171 32.486 32.600 0.094 0.000 1.365 345 M HN 0.062 nan 8.290 nan 0.000 0.411 346 E N 0.535 120.803 120.200 0.113 0.000 2.153 346 E HA -0.179 4.174 4.350 0.004 0.000 0.194 346 E C 1.713 178.397 176.600 0.141 0.000 0.988 346 E CA 1.330 57.799 56.400 0.114 0.000 0.811 346 E CB 0.112 29.870 29.700 0.096 0.000 0.746 346 E HN 0.496 nan 8.360 nan 0.000 0.466 347 A N 0.755 123.678 122.820 0.171 0.000 2.147 347 A HA 0.076 4.398 4.320 0.004 0.000 0.211 347 A C 1.176 178.961 177.584 0.336 0.000 1.160 347 A CA 0.377 52.562 52.037 0.247 0.000 0.781 347 A CB -0.048 19.129 19.000 0.296 0.000 0.842 347 A HN 0.305 nan 8.150 nan 0.000 0.475 348 S N 0.841 116.679 115.700 0.230 0.000 2.562 348 S HA 0.415 4.888 4.470 0.004 0.000 0.281 348 S C 0.215 174.897 174.600 0.136 0.000 1.333 348 S CA 0.359 58.657 58.200 0.163 0.000 1.052 348 S CB 0.402 63.654 63.200 0.087 0.000 0.884 348 S HN 0.770 nan 8.310 nan 0.000 0.506 349 T N -0.551 114.056 114.554 0.089 0.000 2.906 349 T HA 0.597 4.950 4.350 0.004 0.000 0.295 349 T C -1.008 173.662 174.700 -0.050 0.000 1.075 349 T CA -0.767 61.410 62.100 0.128 0.000 1.005 349 T CB 0.937 69.945 68.868 0.235 0.000 1.136 349 T HN 0.609 nan 8.240 nan 0.000 0.498 350 Y N 0.529 120.959 120.300 0.216 0.000 2.672 350 Y HA 0.299 4.849 4.550 0.000 0.000 0.272 350 Y C 0.469 176.469 175.900 0.167 0.000 1.055 350 Y CA -0.995 57.220 58.100 0.191 0.000 1.151 350 Y CB 0.409 38.892 38.460 0.038 0.000 1.190 350 Y HN 0.819 nan 8.280 nan 0.000 0.574 351 D N -2.198 118.372 120.400 0.283 0.000 2.620 351 D HA 0.241 4.883 4.640 0.004 0.000 0.260 351 D C 1.511 177.938 176.300 0.211 0.000 1.367 351 D CA 0.179 54.309 54.000 0.216 0.000 0.805 351 D CB 0.199 41.094 40.800 0.159 0.000 1.096 351 D HN 0.247 nan 8.370 nan 0.000 0.488 352 G N -0.298 108.675 108.800 0.289 0.000 2.162 352 G HA2 -0.232 3.731 3.960 0.004 0.000 0.260 352 G HA3 -0.232 3.731 3.960 0.004 0.000 0.260 352 G C -0.039 174.996 174.900 0.225 0.000 0.976 352 G CA 0.433 45.724 45.100 0.319 0.000 0.655 352 G HN 0.470 nan 8.290 nan 0.000 0.533 353 V N 0.505 120.506 119.914 0.145 0.000 2.444 353 V HA 0.741 4.864 4.120 0.004 0.000 0.294 353 V C -0.606 175.486 176.094 -0.004 0.000 1.022 353 V CA -0.817 61.508 62.300 0.042 0.000 0.850 353 V CB 1.595 33.444 31.823 0.043 0.000 0.992 353 V HN 0.390 nan 8.190 nan 0.000 0.426 354 F N 5.862 125.585 119.950 -0.378 0.000 2.556 354 F HA 0.724 5.253 4.527 0.004 0.000 0.314 354 F C -0.684 174.996 175.800 -0.200 0.000 1.106 354 F CA -0.931 56.803 58.000 -0.443 0.000 0.911 354 F CB 1.653 39.948 39.000 -1.174 0.000 1.190 354 F HN 0.341 nan 8.300 nan 0.000 0.448 355 I N 5.501 125.642 120.570 -0.715 0.000 2.420 355 I HA 0.128 4.300 4.170 0.004 0.000 0.282 355 I C -1.563 174.205 176.117 -0.582 0.000 1.019 355 I CA -0.608 60.437 61.300 -0.425 0.000 1.130 355 I CB 1.009 38.905 38.000 -0.173 0.000 1.262 355 I HN 0.588 nan 8.210 nan 0.000 0.454 356 W N 8.670 129.655 121.300 -0.526 0.000 2.332 356 W HA 0.332 4.993 4.660 0.001 0.000 0.306 356 W C -0.225 176.221 176.519 -0.122 0.000 1.149 356 W CA -1.316 55.853 57.345 -0.292 0.000 1.271 356 W CB 0.776 30.279 29.460 0.072 0.000 1.243 356 W HN 0.319 nan 8.180 nan 0.000 0.459 357 K N 7.408 127.805 120.400 -0.005 0.000 2.253 357 K HA 0.389 4.711 4.320 0.004 0.000 0.277 357 K C -0.719 175.621 176.600 -0.433 0.000 1.053 357 K CA -0.428 55.625 56.287 -0.390 0.000 0.892 357 K CB 0.383 32.692 32.500 -0.318 0.000 1.102 357 K HN 0.528 nan 8.250 nan 0.000 0.469 358 I N 3.766 123.976 120.570 -0.601 0.000 2.306 358 I HA 0.114 4.287 4.170 0.004 0.000 0.288 358 I C -0.083 175.883 176.117 -0.251 0.000 1.036 358 I CA -0.379 60.657 61.300 -0.441 0.000 1.221 358 I CB 1.603 39.292 38.000 -0.517 0.000 1.385 358 I HN 0.566 nan 8.210 nan 0.000 0.472 359 S N 3.935 119.548 115.700 -0.144 0.000 2.693 359 S HA 0.217 4.689 4.470 0.004 0.000 0.276 359 S C 0.087 174.679 174.600 -0.014 0.000 1.192 359 S CA -0.438 57.714 58.200 -0.080 0.000 0.994 359 S CB 0.800 63.968 63.200 -0.054 0.000 1.012 359 S HN 0.702 nan 8.310 nan 0.000 0.550 360 D N 0.052 120.458 120.400 0.011 0.000 2.723 360 D HA -0.169 4.473 4.640 0.004 0.000 0.236 360 D C 0.179 176.497 176.300 0.031 0.000 1.138 360 D CA 0.310 54.322 54.000 0.019 0.000 0.676 360 D CB -1.207 39.593 40.800 -0.000 0.000 1.069 360 D HN 0.485 nan 8.370 nan 0.000 0.430 361 F N 0.948 120.847 119.950 -0.086 0.000 2.065 361 F HA -0.215 4.315 4.527 0.005 0.000 0.298 361 F C 2.273 178.040 175.800 -0.055 0.000 1.112 361 F CA 2.354 60.301 58.000 -0.088 0.000 1.212 361 F CB -0.379 38.565 39.000 -0.093 0.000 0.975 361 F HN 0.178 nan 8.300 nan 0.000 0.476 362 A N 0.390 123.202 122.820 -0.014 0.000 1.883 362 A HA -0.255 4.067 4.320 0.004 0.000 0.217 362 A C 2.417 179.913 177.584 -0.146 0.000 1.186 362 A CA 1.964 53.944 52.037 -0.094 0.000 0.624 362 A CB -0.968 18.043 19.000 0.018 0.000 0.822 362 A HN 0.485 nan 8.150 nan 0.000 0.444 363 R N -0.146 120.299 120.500 -0.091 0.000 2.081 363 R HA -0.140 4.202 4.340 0.004 0.000 0.235 363 R C 2.071 178.297 176.300 -0.123 0.000 1.131 363 R CA 1.885 57.935 56.100 -0.082 0.000 0.960 363 R CB -0.228 30.044 30.300 -0.045 0.000 0.856 363 R HN 0.537 nan 8.270 nan 0.000 0.436 364 K N -0.331 119.970 120.400 -0.165 0.000 2.148 364 K HA -0.071 4.251 4.320 0.004 0.000 0.204 364 K C 2.237 178.678 176.600 -0.265 0.000 1.050 364 K CA 0.604 56.781 56.287 -0.184 0.000 0.942 364 K CB -0.078 32.320 32.500 -0.170 0.000 0.724 364 K HN 0.016 nan 8.250 nan 0.000 0.446 365 R N 1.235 121.476 120.500 -0.432 0.000 2.115 365 R HA -0.104 4.239 4.340 0.004 0.000 0.230 365 R C 2.008 178.171 176.300 -0.228 0.000 1.111 365 R CA 1.466 57.291 56.100 -0.457 0.000 0.976 365 R CB 0.047 29.914 30.300 -0.722 0.000 0.870 365 R HN 0.151 nan 8.270 nan 0.000 0.445 366 Q N 0.703 120.398 119.800 -0.176 0.000 2.187 366 Q HA -0.051 4.291 4.340 0.004 0.000 0.199 366 Q C 1.447 177.401 176.000 -0.076 0.000 0.957 366 Q CA 1.495 57.237 55.803 -0.102 0.000 0.857 366 Q CB 0.184 28.875 28.738 -0.078 0.000 0.929 366 Q HN 0.398 nan 8.270 nan 0.000 0.453 367 E N -0.611 119.539 120.200 -0.082 0.000 2.204 367 E HA -0.103 4.249 4.350 0.004 0.000 0.194 367 E C 1.680 178.249 176.600 -0.051 0.000 0.989 367 E CA 0.749 57.114 56.400 -0.058 0.000 0.824 367 E CB -0.067 29.598 29.700 -0.058 0.000 0.756 367 E HN 0.419 nan 8.360 nan 0.000 0.477 368 A N 0.994 123.774 122.820 -0.066 0.000 1.874 368 A HA -0.080 4.242 4.320 0.004 0.000 0.214 368 A C 2.494 180.068 177.584 -0.017 0.000 1.189 368 A CA 0.755 52.768 52.037 -0.039 0.000 0.615 368 A CB -0.532 18.439 19.000 -0.049 0.000 0.830 368 A HN 0.100 nan 8.150 nan 0.000 0.443 369 V N 0.073 119.969 119.914 -0.030 0.000 2.343 369 V HA -0.235 3.888 4.120 0.004 0.000 0.247 369 V C 2.870 178.958 176.094 -0.009 0.000 1.051 369 V CA 1.905 64.196 62.300 -0.015 0.000 1.036 369 V CB -1.113 30.695 31.823 -0.024 0.000 0.654 369 V HN 0.578 nan 8.190 nan 0.000 0.451 370 A N -0.542 122.268 122.820 -0.017 0.000 2.239 370 A HA 0.315 4.637 4.320 0.004 0.000 0.209 370 A C 2.064 179.644 177.584 -0.007 0.000 1.171 370 A CA 1.070 53.100 52.037 -0.012 0.000 0.768 370 A CB -0.754 18.236 19.000 -0.017 0.000 0.790 370 A HN 1.237 nan 8.150 nan 0.000 0.478 371 G N -0.703 108.095 108.800 -0.003 0.000 2.166 371 G HA2 -0.353 3.609 3.960 0.004 0.000 0.260 371 G HA3 -0.353 3.609 3.960 0.004 0.000 0.260 371 G C 1.026 175.924 174.900 -0.003 0.000 0.986 371 G CA 0.901 46.004 45.100 0.004 0.000 0.683 371 G HN 0.585 nan 8.290 nan 0.000 0.527 372 R N -0.622 119.871 120.500 -0.012 0.000 2.090 372 R HA 0.307 4.649 4.340 0.004 0.000 0.228 372 R C 1.016 177.305 176.300 -0.019 0.000 1.110 372 R CA 1.252 57.343 56.100 -0.014 0.000 0.973 372 R CB 0.176 30.466 30.300 -0.017 0.000 0.869 372 R HN 0.506 nan 8.270 nan 0.000 0.440 373 I N 0.406 120.959 120.570 -0.029 0.000 2.603 373 I HA 0.164 4.336 4.170 0.004 0.000 0.276 373 I C -2.177 173.905 176.117 -0.060 0.000 1.133 373 I CA -1.749 59.524 61.300 -0.045 0.000 1.070 373 I CB 2.423 40.395 38.000 -0.046 0.000 1.215 373 I HN -0.161 nan 8.210 nan 0.000 0.487 374 P HA -0.061 nan 4.420 nan 0.000 0.215 374 P C 0.304 177.483 177.300 -0.202 0.000 1.157 374 P CA 0.946 64.028 63.100 -0.030 0.000 0.863 374 P CB 0.423 32.149 31.700 0.044 0.000 0.787 375 A N -1.383 121.193 122.820 -0.407 0.000 2.479 375 A HA 0.744 5.066 4.320 0.004 0.000 0.296 375 A C -1.074 176.245 177.584 -0.442 0.000 1.121 375 A CA -0.622 50.996 52.037 -0.699 0.000 0.743 375 A CB 1.069 19.238 19.000 -1.384 0.000 1.323 375 A HN -0.079 nan 8.150 nan 0.000 0.415 376 I N 0.191 120.542 120.570 -0.364 0.000 2.686 376 I HA 0.433 4.605 4.170 0.004 0.000 0.295 376 I C -1.435 174.603 176.117 -0.133 0.000 1.114 376 I CA -0.284 60.931 61.300 -0.142 0.000 1.038 376 I CB 2.113 40.179 38.000 0.111 0.000 1.238 376 I HN 0.549 nan 8.210 nan 0.000 0.420 377 F N 2.725 122.709 119.950 0.057 0.000 2.397 377 F HA 0.448 4.977 4.527 0.003 0.000 0.331 377 F C 0.881 176.541 175.800 -0.233 0.000 1.090 377 F CA -0.401 57.541 58.000 -0.095 0.000 1.065 377 F CB 1.823 40.741 39.000 -0.136 0.000 1.184 377 F HN 0.425 nan 8.300 nan 0.000 0.499 378 S N 2.025 117.406 115.700 -0.530 0.000 2.687 378 S HA 0.705 5.177 4.470 0.004 0.000 0.283 378 S C -2.745 171.586 174.600 -0.449 0.000 1.170 378 S CA -1.436 56.126 58.200 -1.064 0.000 1.008 378 S CB 1.463 63.481 63.200 -1.969 0.000 1.026 378 S HN 0.257 nan 8.310 nan 0.000 0.541 379 P HA 0.389 nan 4.420 nan 0.000 0.274 379 P C -0.818 176.264 177.300 -0.365 0.000 1.260 379 P CA -0.406 62.594 63.100 -0.167 0.000 0.793 379 P CB 0.194 31.918 31.700 0.041 0.000 1.048 380 A N 0.373 122.996 122.820 -0.328 0.000 2.279 380 A HA 0.738 5.061 4.320 0.004 0.000 0.303 380 A C -0.591 176.712 177.584 -0.468 0.000 1.108 380 A CA -0.145 51.586 52.037 -0.509 0.000 0.830 380 A CB -0.231 18.458 19.000 -0.518 0.000 1.106 380 A HN 0.531 nan 8.150 nan 0.000 0.493 381 F N -1.754 117.705 119.950 -0.819 0.000 2.664 381 F HA 0.850 5.380 4.527 0.005 0.000 0.317 381 F C -1.609 173.760 175.800 -0.718 0.000 1.108 381 F CA -1.496 56.144 58.000 -0.599 0.000 0.957 381 F CB 0.959 39.660 39.000 -0.497 0.000 1.365 381 F HN 0.460 nan 8.300 nan 0.000 0.475 382 Y N -0.859 119.358 120.300 -0.138 0.000 2.576 382 Y HA 0.455 5.006 4.550 0.002 0.000 0.346 382 Y C 1.261 177.259 175.900 0.164 0.000 1.018 382 Y CA -0.666 57.397 58.100 -0.061 0.000 1.050 382 Y CB 1.988 40.412 38.460 -0.061 0.000 1.280 382 Y HN 0.782 nan 8.280 nan 0.000 0.474 383 T N -2.955 111.822 114.554 0.371 0.000 3.023 383 T HA 0.165 4.517 4.350 0.004 0.000 0.266 383 T C 0.396 175.274 174.700 0.296 0.000 1.093 383 T CA 0.916 63.228 62.100 0.353 0.000 1.129 383 T CB -0.245 68.868 68.868 0.408 0.000 0.899 383 T HN 0.605 nan 8.240 nan 0.000 0.491 384 S N -0.911 114.975 115.700 0.309 0.000 2.611 384 S HA 0.589 5.061 4.470 0.004 0.000 0.268 384 S C 0.266 175.005 174.600 0.233 0.000 1.156 384 S CA -0.974 57.365 58.200 0.232 0.000 0.817 384 S CB 1.962 65.256 63.200 0.156 0.000 1.122 384 S HN -0.002 nan 8.310 nan 0.000 0.466 385 R N 0.073 120.584 120.500 0.018 0.000 2.154 385 R HA -0.052 4.291 4.340 0.004 0.000 0.248 385 R C 0.101 176.055 176.300 -0.577 0.000 1.155 385 R CA 2.063 57.909 56.100 -0.423 0.000 0.979 385 R CB -0.753 29.136 30.300 -0.686 0.000 0.869 385 R HN 0.771 nan 8.270 nan 0.000 0.452 386 Y N -1.676 118.641 120.300 0.028 0.000 2.698 386 Y HA 0.460 5.014 4.550 0.006 0.000 0.261 386 Y C 0.884 176.808 175.900 0.040 0.000 1.104 386 Y CA -0.189 57.919 58.100 0.014 0.000 1.145 386 Y CB 0.534 38.979 38.460 -0.026 0.000 1.191 386 Y HN 0.082 nan 8.280 nan 0.000 0.564 387 G N -0.891 108.033 108.800 0.206 0.000 2.574 387 G HA2 0.224 4.187 3.960 0.004 0.000 0.248 387 G HA3 0.224 4.187 3.960 0.004 0.000 0.248 387 G C -0.867 174.126 174.900 0.156 0.000 1.422 387 G CA -0.504 44.664 45.100 0.114 0.000 1.051 387 G HN 0.113 nan 8.290 nan 0.000 0.560 388 Y N -0.234 120.190 120.300 0.207 0.000 2.457 388 Y HA 0.304 4.855 4.550 0.003 0.000 0.341 388 Y C 0.939 176.849 175.900 0.017 0.000 1.240 388 Y CA 0.244 58.443 58.100 0.166 0.000 1.437 388 Y CB 0.698 39.278 38.460 0.200 0.000 1.328 388 Y HN 0.241 nan 8.280 nan 0.000 0.588 389 K N 3.362 123.782 120.400 0.033 0.000 2.185 389 K HA 0.658 4.980 4.320 0.004 0.000 0.269 389 K C -1.347 174.903 176.600 -0.583 0.000 0.987 389 K CA -0.406 55.580 56.287 -0.501 0.000 0.865 389 K CB 0.580 32.893 32.500 -0.312 0.000 1.090 389 K HN 0.767 nan 8.250 nan 0.000 0.450 390 M N 3.030 122.045 119.600 -0.975 0.000 2.575 390 M HA 0.439 4.921 4.480 0.004 0.000 0.284 390 M C -1.019 174.589 176.300 -1.153 0.000 1.253 390 M CA -0.917 53.729 55.300 -1.090 0.000 0.861 390 M CB 2.040 33.882 32.600 -1.263 0.000 1.733 390 M HN 0.878 nan 8.290 nan 0.000 0.462 391 C N -0.336 118.455 119.300 -0.848 0.000 3.323 391 C HA 0.905 5.367 4.460 0.004 0.000 0.324 391 C C -1.475 173.330 174.990 -0.309 0.000 1.428 391 C CA -1.045 57.650 59.018 -0.539 0.000 1.368 391 C CB 0.988 28.454 27.740 -0.456 0.000 1.731 391 C HN 0.952 nan 8.230 nan 0.000 0.455 392 L N 1.062 122.174 121.223 -0.184 0.000 2.319 392 L HA 0.756 5.099 4.340 0.004 0.000 0.267 392 L C -0.104 176.780 176.870 0.024 0.000 1.011 392 L CA -0.628 54.209 54.840 -0.006 0.000 0.818 392 L CB 1.614 43.738 42.059 0.109 0.000 1.316 392 L HN 0.856 nan 8.230 nan 0.000 0.432 393 R N 1.837 122.454 120.500 0.194 0.000 2.574 393 R HA 0.674 5.016 4.340 0.004 0.000 0.288 393 R C -1.787 174.688 176.300 0.291 0.000 1.004 393 R CA -0.506 55.666 56.100 0.119 0.000 0.895 393 R CB 2.352 32.641 30.300 -0.018 0.000 1.191 393 R HN 0.674 nan 8.270 nan 0.000 0.444 394 I N 3.225 123.931 120.570 0.227 0.000 2.647 394 I HA 0.413 4.585 4.170 0.004 0.000 0.295 394 I C -1.641 174.510 176.117 0.056 0.000 1.078 394 I CA -1.017 60.441 61.300 0.262 0.000 1.048 394 I CB 1.840 40.006 38.000 0.276 0.000 1.239 394 I HN 0.679 nan 8.210 nan 0.000 0.421 395 Y N 6.891 127.286 120.300 0.159 0.000 2.402 395 Y HA 0.349 4.901 4.550 0.004 0.000 0.332 395 Y C 0.771 176.723 175.900 0.086 0.000 0.960 395 Y CA -0.629 57.533 58.100 0.103 0.000 1.228 395 Y CB 1.443 39.986 38.460 0.138 0.000 1.120 395 Y HN 0.469 nan 8.280 nan 0.000 0.491 396 L N 1.713 123.013 121.223 0.128 0.000 2.362 396 L HA -0.141 4.201 4.340 0.004 0.000 0.219 396 L C 1.133 178.052 176.870 0.083 0.000 1.134 396 L CA 1.218 56.101 54.840 0.072 0.000 0.807 396 L CB -0.028 41.985 42.059 -0.076 0.000 0.927 396 L HN 0.585 nan 8.230 nan 0.000 0.447 397 N N -0.027 118.744 118.700 0.118 0.000 2.291 397 N HA 0.255 4.997 4.740 0.004 0.000 0.244 397 N C 0.049 175.636 175.510 0.128 0.000 1.216 397 N CA 0.561 53.670 53.050 0.098 0.000 0.879 397 N CB 0.753 39.274 38.487 0.057 0.000 1.167 397 N HN 0.217 nan 8.380 nan 0.000 0.515 398 G N 0.724 109.633 108.800 0.182 0.000 2.733 398 G HA2 -0.078 3.884 3.960 0.004 0.000 0.686 398 G HA3 -0.078 3.884 3.960 0.004 0.000 0.686 398 G C -1.276 173.632 174.900 0.013 0.000 1.373 398 G CA -0.310 44.869 45.100 0.131 0.000 0.838 398 G HN 0.469 nan 8.290 nan 0.000 0.588 399 D N -0.519 119.813 120.400 -0.112 0.000 2.753 399 D HA 0.731 5.373 4.640 0.004 0.000 0.224 399 D C 1.028 177.235 176.300 -0.155 0.000 1.213 399 D CA 1.649 55.447 54.000 -0.337 0.000 0.833 399 D CB 1.282 41.483 40.800 -0.997 0.000 1.607 399 D HN 2.074 nan 8.370 nan 0.000 0.463 400 G N 1.576 110.285 108.800 -0.153 0.000 2.622 400 G HA2 -0.385 3.577 3.960 0.004 0.000 0.307 400 G HA3 -0.385 3.577 3.960 0.004 0.000 0.307 400 G C 1.266 176.127 174.900 -0.065 0.000 1.226 400 G CA 1.553 46.601 45.100 -0.086 0.000 0.997 400 G HN 1.242 nan 8.290 nan 0.000 0.551 401 T N -1.197 113.326 114.554 -0.051 0.000 3.025 401 T HA 0.279 4.631 4.350 0.004 0.000 0.270 401 T C 1.991 176.604 174.700 -0.144 0.000 1.126 401 T CA 1.727 63.781 62.100 -0.078 0.000 1.105 401 T CB -0.176 68.654 68.868 -0.064 0.000 0.884 401 T HN 1.813 nan 8.240 nan 0.000 0.522 402 G N 0.138 108.864 108.800 -0.124 0.000 3.192 402 G HA2 0.436 4.398 3.960 0.004 0.000 0.239 402 G HA3 0.436 4.398 3.960 0.004 0.000 0.239 402 G C 0.671 175.539 174.900 -0.053 0.000 1.084 402 G CA -0.281 44.716 45.100 -0.173 0.000 0.784 402 G HN 0.854 nan 8.290 nan 0.000 0.540 403 R N 0.599 121.070 120.500 -0.048 0.000 2.504 403 R HA 0.430 4.772 4.340 0.004 0.000 0.291 403 R C 1.657 177.961 176.300 0.006 0.000 0.974 403 R CA 0.781 56.869 56.100 -0.019 0.000 1.077 403 R CB -1.118 29.161 30.300 -0.036 0.000 0.926 403 R HN 1.564 nan 8.270 nan 0.000 0.407 404 G N 0.832 109.653 108.800 0.036 0.000 2.245 404 G HA2 -0.358 3.604 3.960 0.004 0.000 0.264 404 G HA3 -0.358 3.604 3.960 0.004 0.000 0.264 404 G C 1.221 176.160 174.900 0.065 0.000 0.985 404 G CA 1.713 46.838 45.100 0.042 0.000 0.625 404 G HN 1.958 nan 8.290 nan 0.000 0.536 405 T N -4.158 110.452 114.554 0.093 0.000 2.987 405 T HA 0.375 4.727 4.350 0.004 0.000 0.248 405 T C 0.744 175.666 174.700 0.371 0.000 0.997 405 T CA 0.822 63.036 62.100 0.190 0.000 1.013 405 T CB 0.397 69.369 68.868 0.173 0.000 1.077 405 T HN 0.637 nan 8.240 nan 0.000 0.483 406 H N -0.070 119.019 119.070 0.033 0.000 2.731 406 H HA 0.580 5.139 4.556 0.004 0.000 0.368 406 H C -1.190 174.186 175.328 0.080 0.000 1.168 406 H CA -1.229 54.845 56.048 0.043 0.000 1.181 406 H CB 2.683 32.468 29.762 0.039 0.000 1.743 406 H HN 0.091 nan 8.280 nan 0.000 0.547 407 L N 1.936 123.289 121.223 0.215 0.000 2.283 407 L HA 0.255 4.598 4.340 0.004 0.000 0.287 407 L C -0.660 176.367 176.870 0.261 0.000 1.073 407 L CA -0.231 54.740 54.840 0.218 0.000 0.822 407 L CB 0.349 42.523 42.059 0.192 0.000 1.186 407 L HN 0.455 nan 8.230 nan 0.000 0.436 408 S N 6.923 122.771 115.700 0.246 0.000 2.438 408 S HA 0.452 4.924 4.470 0.004 0.000 0.293 408 S C -0.414 174.217 174.600 0.052 0.000 1.141 408 S CA -0.495 57.784 58.200 0.132 0.000 1.080 408 S CB 1.231 64.570 63.200 0.233 0.000 0.978 408 S HN 0.615 nan 8.310 nan 0.000 0.479 409 L N 4.692 125.735 121.223 -0.301 0.000 2.313 409 L HA 0.675 5.018 4.340 0.004 0.000 0.283 409 L C -1.728 174.799 176.870 -0.572 0.000 1.013 409 L CA -0.657 54.007 54.840 -0.293 0.000 0.816 409 L CB 0.603 42.351 42.059 -0.518 0.000 1.236 409 L HN 0.537 nan 8.230 nan 0.000 0.419 410 F N 3.616 123.669 119.950 0.172 0.000 2.579 410 F HA 0.462 4.991 4.527 0.004 0.000 0.324 410 F C -0.436 175.525 175.800 0.268 0.000 1.058 410 F CA -0.597 57.521 58.000 0.197 0.000 0.944 410 F CB 1.749 40.847 39.000 0.163 0.000 1.245 410 F HN 0.257 nan 8.300 nan 0.000 0.477 411 F N 1.493 121.641 119.950 0.331 0.000 2.458 411 F HA 0.798 5.326 4.527 0.003 0.000 0.330 411 F C -1.132 174.738 175.800 0.117 0.000 1.082 411 F CA -1.018 57.132 58.000 0.250 0.000 0.995 411 F CB 1.293 40.547 39.000 0.424 0.000 1.170 411 F HN 0.119 nan 8.300 nan 0.000 0.478 412 V N 5.857 125.356 119.914 -0.692 0.000 2.569 412 V HA 0.325 4.447 4.120 0.004 0.000 0.301 412 V C -0.931 174.654 176.094 -0.850 0.000 1.044 412 V CA -0.968 60.992 62.300 -0.567 0.000 0.874 412 V CB 1.592 33.236 31.823 -0.298 0.000 1.002 412 V HN 0.598 nan 8.190 nan 0.000 0.424 413 V N 6.353 125.898 119.914 -0.615 0.000 2.432 413 V HA 0.411 4.533 4.120 0.004 0.000 0.271 413 V C 0.324 176.215 176.094 -0.337 0.000 1.046 413 V CA 0.045 62.051 62.300 -0.490 0.000 0.945 413 V CB 1.073 32.738 31.823 -0.263 0.000 0.992 413 V HN 0.806 nan 8.190 nan 0.000 0.471 414 M N 3.731 123.137 119.600 -0.324 0.000 2.613 414 M HA 0.471 4.953 4.480 0.004 0.000 0.301 414 M C 0.139 176.364 176.300 -0.125 0.000 1.205 414 M CA -0.710 54.435 55.300 -0.258 0.000 0.950 414 M CB 1.288 33.691 32.600 -0.329 0.000 1.585 414 M HN 0.409 nan 8.290 nan 0.000 0.490 415 K N 1.031 121.359 120.400 -0.119 0.000 2.292 415 K HA 0.334 4.657 4.320 0.004 0.000 0.290 415 K C -0.337 176.266 176.600 0.005 0.000 1.083 415 K CA -0.197 56.057 56.287 -0.055 0.000 0.918 415 K CB 0.227 32.677 32.500 -0.083 0.000 1.089 415 K HN 0.806 nan 8.250 nan 0.000 0.473 416 G N 3.580 112.439 108.800 0.098 0.000 2.451 416 G HA2 0.219 4.182 3.960 0.004 0.000 0.303 416 G HA3 0.219 4.182 3.960 0.004 0.000 0.303 416 G C -1.528 173.459 174.900 0.145 0.000 1.166 416 G CA -1.363 43.831 45.100 0.157 0.000 0.884 416 G HN 0.541 nan 8.290 nan 0.000 0.514 417 P HA -0.055 nan 4.420 nan 0.000 0.228 417 P C 0.354 177.719 177.300 0.108 0.000 1.151 417 P CA 0.776 63.944 63.100 0.113 0.000 0.770 417 P CB 0.458 32.228 31.700 0.116 0.000 0.786 418 N N -0.310 118.473 118.700 0.138 0.000 2.238 418 N HA 0.019 4.761 4.740 0.004 0.000 0.235 418 N C 0.413 175.999 175.510 0.127 0.000 1.209 418 N CA -0.165 52.949 53.050 0.107 0.000 0.879 418 N CB 0.232 38.788 38.487 0.115 0.000 1.136 418 N HN -0.051 nan 8.380 nan 0.000 0.517 419 D N 1.721 122.239 120.400 0.197 0.000 2.228 419 D HA -0.121 4.522 4.640 0.004 0.000 0.203 419 D C 1.756 178.281 176.300 0.375 0.000 0.988 419 D CA 0.739 54.960 54.000 0.368 0.000 0.864 419 D CB 0.078 41.082 40.800 0.340 0.000 0.928 419 D HN 0.303 nan 8.370 nan 0.000 0.469 420 A N -0.218 122.718 122.820 0.193 0.000 2.168 420 A HA 0.011 4.333 4.320 0.004 0.000 0.215 420 A C 1.996 179.651 177.584 0.118 0.000 1.152 420 A CA 0.474 52.602 52.037 0.151 0.000 0.716 420 A CB -0.292 18.755 19.000 0.077 0.000 0.794 420 A HN 0.250 nan 8.150 nan 0.000 0.465 421 L N -0.952 120.319 121.223 0.079 0.000 2.585 421 L HA 0.202 4.544 4.340 0.004 0.000 0.226 421 L C -0.305 176.546 176.870 -0.031 0.000 1.113 421 L CA -0.324 54.525 54.840 0.016 0.000 0.876 421 L CB -0.087 41.960 42.059 -0.020 0.000 1.072 421 L HN 0.184 nan 8.230 nan 0.000 0.468 422 L N 0.331 121.527 121.223 -0.045 0.000 2.375 422 L HA 0.496 4.838 4.340 0.004 0.000 0.268 422 L C 0.818 177.509 176.870 -0.299 0.000 1.058 422 L CA 0.024 54.690 54.840 -0.291 0.000 0.803 422 L CB 0.696 42.351 42.059 -0.673 0.000 1.212 422 L HN -0.002 nan 8.230 nan 0.000 0.451 423 R N 0.885 121.181 120.500 -0.340 0.000 2.340 423 R HA 0.509 4.851 4.340 0.004 0.000 0.300 423 R C -1.375 174.714 176.300 -0.351 0.000 1.069 423 R CA -0.321 55.665 56.100 -0.190 0.000 0.984 423 R CB -0.195 30.060 30.300 -0.075 0.000 1.003 423 R HN 0.635 nan 8.270 nan 0.000 0.459 424 W N 2.203 123.609 121.300 0.177 0.000 2.864 424 W HA 0.578 5.241 4.660 0.005 0.000 0.343 424 W C -1.514 175.091 176.519 0.143 0.000 1.109 424 W CA -1.767 55.698 57.345 0.201 0.000 1.192 424 W CB 1.608 31.179 29.460 0.184 0.000 1.426 424 W HN 0.663 nan 8.180 nan 0.000 0.529 425 P HA 0.162 nan 4.420 nan 0.000 0.274 425 P C -0.977 176.567 177.300 0.406 0.000 1.256 425 P CA -0.364 63.070 63.100 0.556 0.000 0.795 425 P CB 0.802 32.750 31.700 0.414 0.000 1.038 426 F N 1.765 121.941 119.950 0.376 0.000 2.543 426 F HA 0.104 4.632 4.527 0.003 0.000 0.375 426 F C 0.835 176.609 175.800 -0.043 0.000 1.075 426 F CA 0.202 58.212 58.000 0.016 0.000 1.225 426 F CB 0.024 39.157 39.000 0.221 0.000 1.099 426 F HN 0.277 nan 8.300 nan 0.000 0.561 427 N N 3.860 122.180 118.700 -0.633 0.000 2.517 427 N HA 0.096 4.838 4.740 0.004 0.000 0.285 427 N C -1.458 173.704 175.510 -0.580 0.000 1.528 427 N CA -0.295 52.477 53.050 -0.464 0.000 0.892 427 N CB 0.129 38.474 38.487 -0.237 0.000 1.356 427 N HN 0.487 nan 8.380 nan 0.000 0.495 428 Q N 0.422 119.641 119.800 -0.969 0.000 2.245 428 Q HA 0.221 4.564 4.340 0.004 0.000 0.256 428 Q C -0.411 175.371 176.000 -0.363 0.000 0.942 428 Q CA -0.471 54.954 55.803 -0.630 0.000 0.896 428 Q CB 2.059 30.363 28.738 -0.722 0.000 1.272 428 Q HN 0.232 nan 8.270 nan 0.000 0.442 429 K N 1.080 121.321 120.400 -0.266 0.000 2.401 429 K HA 0.261 4.584 4.320 0.004 0.000 0.278 429 K C -0.891 175.503 176.600 -0.344 0.000 1.018 429 K CA -0.136 55.991 56.287 -0.267 0.000 0.981 429 K CB 0.548 32.935 32.500 -0.188 0.000 0.933 429 K HN 0.317 nan 8.250 nan 0.000 0.477 430 V N 3.736 123.272 119.914 -0.629 0.000 2.487 430 V HA 0.276 4.398 4.120 0.004 0.000 0.298 430 V C -0.502 175.216 176.094 -0.626 0.000 1.028 430 V CA -0.789 61.074 62.300 -0.729 0.000 0.860 430 V CB 1.929 32.989 31.823 -1.273 0.000 0.991 430 V HN 0.874 nan 8.190 nan 0.000 0.427 431 T N 6.400 120.774 114.554 -0.300 0.000 2.823 431 T HA 0.733 5.085 4.350 0.004 0.000 0.279 431 T C -0.561 174.104 174.700 -0.058 0.000 0.998 431 T CA -0.352 61.657 62.100 -0.151 0.000 0.994 431 T CB 1.124 69.950 68.868 -0.071 0.000 0.960 431 T HN 0.364 nan 8.240 nan 0.000 0.448 432 L N 3.545 124.780 121.223 0.020 0.000 2.365 432 L HA 0.696 5.038 4.340 0.004 0.000 0.273 432 L C -0.525 176.482 176.870 0.228 0.000 1.000 432 L CA -0.799 54.080 54.840 0.065 0.000 0.819 432 L CB 1.855 43.875 42.059 -0.064 0.000 1.284 432 L HN 0.441 nan 8.230 nan 0.000 0.418 433 M N 3.969 123.709 119.600 0.233 0.000 2.446 433 M HA 0.432 4.914 4.480 0.004 0.000 0.294 433 M C -1.478 175.045 176.300 0.372 0.000 1.158 433 M CA -0.734 54.759 55.300 0.322 0.000 0.899 433 M CB 3.116 35.780 32.600 0.106 0.000 1.687 433 M HN 0.285 nan 8.290 nan 0.000 0.455 434 L N 3.968 125.432 121.223 0.402 0.000 2.276 434 L HA 0.555 4.897 4.340 0.004 0.000 0.286 434 L C -1.370 175.692 176.870 0.320 0.000 1.024 434 L CA -0.233 54.805 54.840 0.330 0.000 0.826 434 L CB 0.731 42.902 42.059 0.186 0.000 1.211 434 L HN 0.643 nan 8.230 nan 0.000 0.422 435 L N 4.028 125.400 121.223 0.248 0.000 2.367 435 L HA 0.246 4.589 4.340 0.004 0.000 0.275 435 L C -0.043 177.016 176.870 0.315 0.000 1.129 435 L CA -0.369 54.593 54.840 0.203 0.000 0.839 435 L CB 0.759 42.832 42.059 0.023 0.000 1.133 435 L HN 0.627 nan 8.230 nan 0.000 0.453 436 D N 2.652 123.282 120.400 0.383 0.000 2.295 436 D HA 0.053 4.695 4.640 0.004 0.000 0.248 436 D C 0.585 176.849 176.300 -0.060 0.000 1.154 436 D CA -0.066 53.842 54.000 -0.154 0.000 0.857 436 D CB 1.091 41.658 40.800 -0.388 0.000 1.117 436 D HN 0.435 nan 8.370 nan 0.000 0.468 437 Q N 2.641 122.380 119.800 -0.100 0.000 2.515 437 Q HA -0.026 4.316 4.340 0.004 0.000 0.214 437 Q C 0.358 176.301 176.000 -0.094 0.000 0.971 437 Q CA 0.339 56.102 55.803 -0.066 0.000 0.952 437 Q CB 0.061 28.791 28.738 -0.014 0.000 0.999 437 Q HN 0.449 nan 8.270 nan 0.000 0.524 438 N N 0.181 118.798 118.700 -0.138 0.000 2.220 438 N HA 0.012 4.754 4.740 0.004 0.000 0.195 438 N C -0.271 175.158 175.510 -0.137 0.000 1.123 438 N CA -0.047 52.924 53.050 -0.132 0.000 0.874 438 N CB 0.463 38.857 38.487 -0.154 0.000 0.995 438 N HN 0.113 nan 8.380 nan 0.000 0.498 439 N N -1.752 116.861 118.700 -0.146 0.000 2.741 439 N HA -0.293 4.449 4.740 0.004 0.000 0.251 439 N C 0.983 176.315 175.510 -0.296 0.000 1.112 439 N CA 1.157 54.107 53.050 -0.167 0.000 0.750 439 N CB -0.836 37.615 38.487 -0.060 0.000 1.119 439 N HN 0.393 nan 8.380 nan 0.000 0.561 440 R N -0.636 119.674 120.500 -0.316 0.000 2.051 440 R HA 0.552 4.894 4.340 0.004 0.000 0.218 440 R C 1.240 177.348 176.300 -0.320 0.000 1.188 440 R CA 1.716 57.660 56.100 -0.261 0.000 0.992 440 R CB -0.935 29.252 30.300 -0.189 0.000 0.883 440 R HN 0.640 nan 8.270 nan 0.000 0.444 441 E N 2.367 122.367 120.200 -0.333 0.000 2.325 441 E HA 0.509 4.862 4.350 0.004 0.000 0.248 441 E C -1.263 175.239 176.600 -0.163 0.000 0.912 441 E CA -0.800 55.462 56.400 -0.230 0.000 0.782 441 E CB 0.124 29.764 29.700 -0.100 0.000 1.264 441 E HN 0.619 nan 8.360 nan 0.000 0.417 442 H N 0.311 119.399 119.070 0.031 0.000 2.562 442 H HA 0.394 4.952 4.556 0.003 0.000 0.352 442 H C 0.204 175.600 175.328 0.113 0.000 1.125 442 H CA -0.770 55.339 56.048 0.102 0.000 1.379 442 H CB 1.736 31.542 29.762 0.072 0.000 1.464 442 H HN 0.351 nan 8.280 nan 0.000 0.563 443 V N 5.055 125.130 119.914 0.268 0.000 2.408 443 V HA 0.176 4.299 4.120 0.004 0.000 0.267 443 V C 0.624 176.745 176.094 0.045 0.000 1.047 443 V CA -0.143 62.160 62.300 0.004 0.000 0.937 443 V CB 0.453 32.092 31.823 -0.307 0.000 0.999 443 V HN 0.552 nan 8.190 nan 0.000 0.472 444 I N 4.039 124.642 120.570 0.055 0.000 2.730 444 I HA 0.743 4.915 4.170 0.004 0.000 0.298 444 I C -1.519 174.689 176.117 0.151 0.000 1.089 444 I CA -0.258 61.131 61.300 0.150 0.000 1.041 444 I CB 2.393 40.471 38.000 0.131 0.000 1.235 444 I HN 0.635 nan 8.210 nan 0.000 0.423 445 D N 4.494 125.041 120.400 0.246 0.000 2.599 445 D HA 0.850 5.493 4.640 0.004 0.000 0.252 445 D C -1.741 174.651 176.300 0.154 0.000 1.232 445 D CA -0.127 54.003 54.000 0.216 0.000 0.819 445 D CB 2.561 43.562 40.800 0.334 0.000 1.401 445 D HN 0.863 nan 8.370 nan 0.000 0.429 446 A N 0.268 123.156 122.820 0.115 0.000 2.602 446 A HA 0.859 5.182 4.320 0.004 0.000 0.290 446 A C -1.808 175.827 177.584 0.086 0.000 1.114 446 A CA -0.660 51.372 52.037 -0.008 0.000 0.683 446 A CB 1.207 20.174 19.000 -0.057 0.000 1.281 446 A HN 0.749 nan 8.150 nan 0.000 0.416 447 F N -1.627 118.320 119.950 -0.004 0.000 2.703 447 F HA 0.785 5.315 4.527 0.006 0.000 0.308 447 F C -1.027 174.736 175.800 -0.061 0.000 1.126 447 F CA -0.977 57.016 58.000 -0.011 0.000 0.959 447 F CB 1.097 40.111 39.000 0.024 0.000 1.297 447 F HN 0.590 nan 8.300 nan 0.000 0.441 448 R N 1.930 122.578 120.500 0.247 0.000 2.393 448 R HA 0.573 4.916 4.340 0.004 0.000 0.310 448 R C -2.720 173.644 176.300 0.107 0.000 0.968 448 R CA -1.753 54.395 56.100 0.080 0.000 0.867 448 R CB 1.646 31.940 30.300 -0.010 0.000 1.124 448 R HN 0.402 nan 8.270 nan 0.000 0.450 449 P HA -0.082 nan 4.420 nan 0.000 0.266 449 P C -0.834 176.220 177.300 -0.410 0.000 1.195 449 P CA -0.001 62.691 63.100 -0.680 0.000 0.768 449 P CB 0.476 31.460 31.700 -1.193 0.000 0.838 450 D N 2.723 122.969 120.400 -0.257 0.000 2.393 450 D HA 0.008 4.650 4.640 0.004 0.000 0.232 450 D C 1.009 177.359 176.300 0.083 0.000 1.192 450 D CA -0.115 53.890 54.000 0.009 0.000 0.882 450 D CB 0.200 41.081 40.800 0.134 0.000 1.038 450 D HN -0.054 nan 8.370 nan 0.000 0.499 451 V N 3.259 123.190 119.914 0.029 0.000 2.527 451 V HA -0.299 3.824 4.120 0.004 0.000 0.255 451 V C 2.466 178.658 176.094 0.162 0.000 1.081 451 V CA 2.410 64.768 62.300 0.097 0.000 1.092 451 V CB -1.167 30.688 31.823 0.054 0.000 0.673 451 V HN 0.828 nan 8.190 nan 0.000 0.470 452 T N -3.469 111.167 114.554 0.136 0.000 3.067 452 T HA 0.022 4.374 4.350 0.004 0.000 0.261 452 T C 1.115 175.903 174.700 0.146 0.000 1.110 452 T CA 0.792 62.966 62.100 0.123 0.000 1.113 452 T CB -0.025 68.894 68.868 0.084 0.000 0.917 452 T HN 0.373 nan 8.240 nan 0.000 0.499 453 S N 0.760 116.589 115.700 0.215 0.000 2.585 453 S HA 0.272 4.745 4.470 0.004 0.000 0.273 453 S C 1.526 176.220 174.600 0.157 0.000 1.339 453 S CA -0.011 58.309 58.200 0.200 0.000 1.028 453 S CB 0.980 64.355 63.200 0.292 0.000 0.906 453 S HN 0.406 nan 8.310 nan 0.000 0.528 454 S N 2.679 118.407 115.700 0.046 0.000 2.447 454 S HA -0.047 4.426 4.470 0.004 0.000 0.233 454 S C 1.876 176.412 174.600 -0.107 0.000 1.006 454 S CA 1.453 59.644 58.200 -0.016 0.000 0.957 454 S CB -0.472 62.703 63.200 -0.041 0.000 0.773 454 S HN 0.709 nan 8.310 nan 0.000 0.507 455 S N 0.618 116.172 115.700 -0.243 0.000 2.402 455 S HA 0.056 4.528 4.470 0.004 0.000 0.229 455 S C 0.615 174.803 174.600 -0.686 0.000 1.021 455 S CA 0.972 58.816 58.200 -0.593 0.000 0.974 455 S CB -0.312 62.288 63.200 -1.001 0.000 0.800 455 S HN 0.706 nan 8.310 nan 0.000 0.484 456 F N 1.240 121.286 119.950 0.160 0.000 2.684 456 F HA 0.386 4.915 4.527 0.003 0.000 0.298 456 F C 0.740 176.750 175.800 0.349 0.000 1.120 456 F CA -0.548 57.626 58.000 0.291 0.000 1.332 456 F CB 0.018 39.237 39.000 0.365 0.000 0.986 456 F HN -0.055 nan 8.300 nan 0.000 0.524 457 Q N 0.846 120.790 119.800 0.240 0.000 2.212 457 Q HA 0.265 4.607 4.340 0.004 0.000 0.238 457 Q C 0.303 176.183 176.000 -0.199 0.000 0.955 457 Q CA -0.801 55.086 55.803 0.140 0.000 0.906 457 Q CB 1.157 29.913 28.738 0.030 0.000 1.215 457 Q HN 0.297 nan 8.270 nan 0.000 0.478 458 R N 1.738 121.889 120.500 -0.582 0.000 2.538 458 R HA 0.074 4.416 4.340 0.004 0.000 0.282 458 R C -2.102 173.775 176.300 -0.706 0.000 1.009 458 R CA -0.925 54.312 56.100 -1.439 0.000 1.063 458 R CB -0.104 29.348 30.300 -1.414 0.000 0.945 458 R HN 0.234 nan 8.270 nan 0.000 0.414 459 P HA -0.045 nan 4.420 nan 0.000 0.267 459 P C -0.216 176.937 177.300 -0.246 0.000 1.205 459 P CA -0.157 62.746 63.100 -0.329 0.000 0.765 459 P CB 1.142 32.690 31.700 -0.254 0.000 0.828 460 V N 2.754 122.558 119.914 -0.184 0.000 2.922 460 V HA 0.032 4.155 4.120 0.004 0.000 0.242 460 V C 0.953 176.977 176.094 -0.117 0.000 1.094 460 V CA 1.129 63.347 62.300 -0.137 0.000 1.106 460 V CB -0.509 31.245 31.823 -0.114 0.000 0.799 460 V HN 0.514 nan 8.190 nan 0.000 0.474 461 N N 0.324 118.950 118.700 -0.123 0.000 2.538 461 N HA 0.110 4.853 4.740 0.004 0.000 0.292 461 N C 0.555 175.987 175.510 -0.131 0.000 1.262 461 N CA -0.243 52.738 53.050 -0.114 0.000 0.976 461 N CB 0.686 39.107 38.487 -0.110 0.000 1.161 461 N HN 0.012 nan 8.380 nan 0.000 0.598 462 D N -0.022 120.297 120.400 -0.134 0.000 2.144 462 D HA -0.010 4.632 4.640 0.004 0.000 0.200 462 D C -0.250 175.931 176.300 -0.199 0.000 0.978 462 D CA 1.549 55.455 54.000 -0.157 0.000 0.833 462 D CB 0.345 41.045 40.800 -0.167 0.000 0.961 462 D HN 0.346 nan 8.370 nan 0.000 0.470 463 M N 0.114 119.592 119.600 -0.204 0.000 2.386 463 M HA 0.286 4.768 4.480 0.004 0.000 0.293 463 M C -0.579 175.605 176.300 -0.192 0.000 1.120 463 M CA -0.927 54.234 55.300 -0.231 0.000 0.909 463 M CB 2.331 34.763 32.600 -0.281 0.000 1.661 463 M HN -0.299 nan 8.290 nan 0.000 0.452 464 N N 1.404 119.980 118.700 -0.207 0.000 2.379 464 N HA 0.488 5.230 4.740 0.004 0.000 0.260 464 N C -0.510 174.893 175.510 -0.179 0.000 1.254 464 N CA -0.263 52.672 53.050 -0.192 0.000 0.958 464 N CB 0.758 39.112 38.487 -0.222 0.000 1.208 464 N HN 0.593 nan 8.380 nan 0.000 0.532 465 I N 1.155 121.624 120.570 -0.168 0.000 2.598 465 I HA 0.020 4.192 4.170 0.004 0.000 0.284 465 I C 0.943 176.954 176.117 -0.175 0.000 1.140 465 I CA -0.253 60.958 61.300 -0.148 0.000 1.420 465 I CB 0.284 38.204 38.000 -0.133 0.000 1.387 465 I HN 0.407 nan 8.210 nan 0.000 0.553 466 A N 5.730 128.469 122.820 -0.135 0.000 2.407 466 A HA 0.527 4.849 4.320 0.004 0.000 0.248 466 A C 0.209 177.755 177.584 -0.064 0.000 1.082 466 A CA -0.120 51.865 52.037 -0.086 0.000 0.785 466 A CB 0.367 19.350 19.000 -0.028 0.000 1.020 466 A HN 0.800 nan 8.150 nan 0.000 0.489 467 S N 0.539 116.309 115.700 0.116 0.000 2.556 467 S HA 0.912 5.384 4.470 0.004 0.000 0.271 467 S C 0.004 174.813 174.600 0.348 0.000 1.135 467 S CA 0.177 58.503 58.200 0.209 0.000 0.858 467 S CB 1.633 64.844 63.200 0.018 0.000 1.114 467 S HN 2.324 nan 8.310 nan 0.000 0.468 468 G N -0.020 108.932 108.800 0.253 0.000 2.483 468 G HA2 0.272 4.234 3.960 0.004 0.000 0.090 468 G HA3 0.272 4.234 3.960 0.004 0.000 0.090 468 G C -1.361 173.461 174.900 -0.131 0.000 0.984 468 G CA 0.307 45.383 45.100 -0.042 0.000 1.325 468 G HN 1.321 nan 8.290 nan 0.000 0.561 469 C N 2.401 121.470 119.300 -0.385 0.000 2.534 469 C HA 0.519 4.981 4.460 0.004 0.000 0.309 469 C C -1.473 173.333 174.990 -0.307 0.000 1.072 469 C CA -0.641 58.263 59.018 -0.189 0.000 1.441 469 C CB 1.433 29.208 27.740 0.058 0.000 1.906 469 C HN 0.458 nan 8.230 nan 0.000 0.429 470 P HA -0.037 nan 4.420 nan 0.000 0.218 470 P C 0.418 177.761 177.300 0.072 0.000 1.149 470 P CA 1.266 64.379 63.100 0.022 0.000 0.817 470 P CB 0.195 31.962 31.700 0.111 0.000 0.785 471 L N -2.462 118.840 121.223 0.130 0.000 3.100 471 L HA 0.284 4.627 4.340 0.004 0.000 0.259 471 L C 1.051 178.118 176.870 0.328 0.000 1.316 471 L CA -0.446 54.602 54.840 0.346 0.000 0.992 471 L CB -0.330 41.872 42.059 0.238 0.000 1.390 471 L HN -0.118 nan 8.230 nan 0.000 0.550 472 F N 0.887 120.881 119.950 0.073 0.000 2.102 472 F HA -0.100 4.429 4.527 0.003 0.000 0.298 472 F C 0.864 176.645 175.800 -0.032 0.000 1.105 472 F CA 0.489 58.497 58.000 0.013 0.000 1.239 472 F CB 0.252 39.242 39.000 -0.017 0.000 0.991 472 F HN 0.322 nan 8.300 nan 0.000 0.474 473 C N 0.823 120.035 119.300 -0.147 0.000 2.931 473 C HA 0.450 4.912 4.460 0.004 0.000 0.370 473 C C -2.743 172.028 174.990 -0.365 0.000 1.071 473 C CA -1.651 57.144 59.018 -0.372 0.000 1.266 473 C CB 0.966 28.438 27.740 -0.448 0.000 1.691 473 C HN 0.068 nan 8.230 nan 0.000 0.511 474 P HA 0.089 nan 4.420 nan 0.000 0.267 474 P C 0.708 177.886 177.300 -0.203 0.000 1.205 474 P CA 0.205 63.017 63.100 -0.480 0.000 0.765 474 P CB 0.751 32.227 31.700 -0.373 0.000 0.828 475 V N 2.961 122.825 119.914 -0.083 0.000 2.343 475 V HA -0.262 3.861 4.120 0.004 0.000 0.247 475 V C 2.260 178.351 176.094 -0.006 0.000 1.051 475 V CA 2.732 65.030 62.300 -0.003 0.000 1.036 475 V CB -1.376 30.475 31.823 0.046 0.000 0.654 475 V HN 0.694 nan 8.190 nan 0.000 0.451 476 S N 0.010 115.699 115.700 -0.018 0.000 2.440 476 S HA -0.279 4.193 4.470 0.004 0.000 0.238 476 S C 1.869 176.459 174.600 -0.017 0.000 1.010 476 S CA 1.688 59.883 58.200 -0.007 0.000 0.972 476 S CB -0.566 62.629 63.200 -0.008 0.000 0.774 476 S HN 0.643 nan 8.310 nan 0.000 0.501 477 K N 0.282 120.647 120.400 -0.058 0.000 2.555 477 K HA 0.159 4.481 4.320 0.004 0.000 0.193 477 K C 1.356 177.934 176.600 -0.037 0.000 1.032 477 K CA 0.805 57.049 56.287 -0.071 0.000 1.004 477 K CB -0.121 32.275 32.500 -0.174 0.000 0.804 477 K HN 0.561 nan 8.250 nan 0.000 0.496 478 M N -1.621 117.979 119.600 -0.001 0.000 2.180 478 M HA 0.098 4.580 4.480 0.004 0.000 0.266 478 M C 0.492 176.847 176.300 0.092 0.000 1.200 478 M CA -0.085 55.245 55.300 0.050 0.000 1.101 478 M CB 0.601 33.244 32.600 0.071 0.000 1.769 478 M HN -0.112 nan 8.290 nan 0.000 0.609 479 E N 1.904 122.151 120.200 0.077 0.000 2.405 479 E HA 0.281 4.633 4.350 0.004 0.000 0.194 479 E C 0.198 176.829 176.600 0.052 0.000 1.149 479 E CA 0.110 56.554 56.400 0.073 0.000 0.933 479 E CB -0.055 29.676 29.700 0.052 0.000 1.028 479 E HN 0.437 nan 8.360 nan 0.000 0.487 480 A N 0.382 123.232 122.820 0.050 0.000 2.681 480 A HA 0.455 4.778 4.320 0.004 0.000 0.278 480 A C -0.499 177.109 177.584 0.041 0.000 1.272 480 A CA -0.704 51.355 52.037 0.038 0.000 0.750 480 A CB 0.952 19.969 19.000 0.028 0.000 1.351 480 A HN 0.020 nan 8.150 nan 0.000 0.514 481 K N 0.889 121.307 120.400 0.031 0.000 2.338 481 K HA 0.255 4.577 4.320 0.004 0.000 0.290 481 K C -0.418 176.202 176.600 0.033 0.000 1.069 481 K CA 0.296 56.598 56.287 0.026 0.000 0.941 481 K CB -0.347 32.162 32.500 0.014 0.000 1.023 481 K HN 0.775 nan 8.250 nan 0.000 0.477 482 N N 0.184 118.908 118.700 0.041 0.000 2.902 482 N HA 0.193 4.936 4.740 0.004 0.000 0.268 482 N C -0.530 174.981 175.510 0.002 0.000 1.450 482 N CA -0.913 52.173 53.050 0.061 0.000 0.819 482 N CB 1.576 40.167 38.487 0.174 0.000 1.540 482 N HN 0.185 nan 8.380 nan 0.000 0.545 483 S N -2.077 113.571 115.700 -0.085 0.000 2.650 483 S HA 0.211 4.683 4.470 0.004 0.000 0.240 483 S C 0.010 174.465 174.600 -0.242 0.000 1.007 483 S CA -0.487 57.606 58.200 -0.178 0.000 0.984 483 S CB -0.711 62.347 63.200 -0.236 0.000 0.910 483 S HN 0.575 nan 8.310 nan 0.000 0.509 484 Y N 1.285 121.552 120.300 -0.055 0.000 2.397 484 Y HA 0.350 4.902 4.550 0.004 0.000 0.292 484 Y C 0.891 176.711 175.900 -0.133 0.000 1.115 484 Y CA -0.088 57.972 58.100 -0.066 0.000 1.208 484 Y CB 0.136 38.542 38.460 -0.090 0.000 1.046 484 Y HN 0.143 nan 8.280 nan 0.000 0.552 485 V N 2.396 122.296 119.914 -0.023 0.000 2.333 485 V HA 0.407 4.529 4.120 0.004 0.000 0.274 485 V C -0.227 175.827 176.094 -0.065 0.000 1.028 485 V CA -0.669 61.530 62.300 -0.167 0.000 0.851 485 V CB 0.973 32.657 31.823 -0.232 0.000 1.000 485 V HN 0.130 nan 8.190 nan 0.000 0.456 486 R N 3.009 123.482 120.500 -0.046 0.000 2.584 486 R HA 0.428 4.771 4.340 0.004 0.000 0.276 486 R C -0.868 175.437 176.300 0.008 0.000 1.046 486 R CA -0.513 55.587 56.100 -0.001 0.000 0.906 486 R CB 1.468 31.782 30.300 0.024 0.000 1.215 486 R HN 0.734 nan 8.270 nan 0.000 0.449 487 D N 1.999 122.407 120.400 0.014 0.000 2.870 487 D HA -0.201 4.442 4.640 0.004 0.000 0.228 487 D C -0.690 175.613 176.300 0.004 0.000 1.147 487 D CA 1.780 55.791 54.000 0.017 0.000 0.757 487 D CB -0.860 39.960 40.800 0.033 0.000 1.091 487 D HN 0.868 nan 8.370 nan 0.000 0.429 488 D N -1.835 118.572 120.400 0.012 0.000 2.697 488 D HA -0.153 4.489 4.640 0.004 0.000 0.238 488 D C -0.594 175.716 176.300 0.017 0.000 1.152 488 D CA 1.551 55.579 54.000 0.046 0.000 0.666 488 D CB -0.916 39.917 40.800 0.056 0.000 1.037 488 D HN 0.771 nan 8.370 nan 0.000 0.423 489 A N -0.155 122.609 122.820 -0.094 0.000 2.608 489 A HA 0.744 5.066 4.320 0.004 0.000 0.292 489 A C -0.621 176.729 177.584 -0.390 0.000 1.066 489 A CA -0.454 51.444 52.037 -0.231 0.000 0.676 489 A CB 1.209 20.033 19.000 -0.293 0.000 1.277 489 A HN 0.731 nan 8.150 nan 0.000 0.413 490 I N -2.522 117.738 120.570 -0.518 0.000 2.865 490 I HA 0.882 5.054 4.170 0.004 0.000 0.302 490 I C -1.630 174.164 176.117 -0.538 0.000 1.140 490 I CA -0.981 60.063 61.300 -0.425 0.000 1.021 490 I CB 2.165 39.905 38.000 -0.434 0.000 1.233 490 I HN 0.410 nan 8.210 nan 0.000 0.427 491 F N 4.696 124.582 119.950 -0.107 0.000 2.444 491 F HA 0.585 5.117 4.527 0.008 0.000 0.342 491 F C -0.196 175.585 175.800 -0.031 0.000 1.121 491 F CA -0.769 57.180 58.000 -0.084 0.000 0.997 491 F CB 1.719 40.679 39.000 -0.067 0.000 1.130 491 F HN 0.169 nan 8.300 nan 0.000 0.454 492 I N 3.470 124.119 120.570 0.130 0.000 2.354 492 I HA 0.326 4.498 4.170 0.004 0.000 0.292 492 I C -0.302 175.927 176.117 0.187 0.000 0.989 492 I CA -0.815 60.596 61.300 0.185 0.000 1.188 492 I CB 1.620 39.773 38.000 0.256 0.000 1.342 492 I HN 0.577 nan 8.210 nan 0.000 0.457 493 K N 4.917 125.397 120.400 0.134 0.000 2.292 493 K HA 0.805 5.127 4.320 0.004 0.000 0.257 493 K C -1.139 175.507 176.600 0.076 0.000 0.940 493 K CA -0.479 55.846 56.287 0.064 0.000 0.811 493 K CB 2.066 34.562 32.500 -0.008 0.000 1.120 493 K HN 0.758 nan 8.250 nan 0.000 0.428 494 A N 5.023 127.876 122.820 0.055 0.000 2.355 494 A HA 0.684 5.006 4.320 0.004 0.000 0.317 494 A C -0.979 176.616 177.584 0.019 0.000 1.094 494 A CA -0.840 51.235 52.037 0.062 0.000 0.764 494 A CB 0.641 19.726 19.000 0.143 0.000 1.230 494 A HN 0.739 nan 8.150 nan 0.000 0.448 495 I N 2.690 123.279 120.570 0.032 0.000 2.468 495 I HA 0.277 4.450 4.170 0.004 0.000 0.285 495 I C -0.912 175.225 176.117 0.033 0.000 1.039 495 I CA -0.763 60.557 61.300 0.034 0.000 1.074 495 I CB 2.045 40.048 38.000 0.005 0.000 1.228 495 I HN 0.296 nan 8.210 nan 0.000 0.436 496 V N 4.811 124.794 119.914 0.115 0.000 2.348 496 V HA 0.108 4.230 4.120 0.004 0.000 0.270 496 V C 0.084 176.208 176.094 0.049 0.000 1.037 496 V CA -0.450 61.911 62.300 0.103 0.000 0.872 496 V CB 1.338 33.332 31.823 0.285 0.000 1.002 496 V HN 0.704 nan 8.190 nan 0.000 0.464 497 D N 3.831 124.212 120.400 -0.032 0.000 2.458 497 D HA 0.089 4.732 4.640 0.004 0.000 0.243 497 D C 0.783 177.065 176.300 -0.031 0.000 1.146 497 D CA 0.171 54.148 54.000 -0.039 0.000 0.877 497 D CB 0.791 41.544 40.800 -0.080 0.000 1.176 497 D HN 0.499 nan 8.370 nan 0.000 0.461 498 L N 3.003 124.225 121.223 -0.000 0.000 2.653 498 L HA 0.139 4.481 4.340 0.004 0.000 0.231 498 L C 0.680 177.543 176.870 -0.012 0.000 1.153 498 L CA -0.215 54.633 54.840 0.014 0.000 0.933 498 L CB -0.295 41.795 42.059 0.052 0.000 1.175 498 L HN 0.397 nan 8.230 nan 0.000 0.473 499 T N 1.031 115.562 114.554 -0.038 0.000 2.871 499 T HA 0.217 4.570 4.350 0.004 0.000 0.296 499 T C 1.262 175.931 174.700 -0.051 0.000 0.998 499 T CA 1.249 63.325 62.100 -0.041 0.000 1.162 499 T CB 0.794 69.631 68.868 -0.052 0.000 0.947 499 T HN 0.658 nan 8.240 nan 0.000 0.536 500 G N 2.616 111.396 108.800 -0.033 0.000 2.195 500 G HA2 -0.200 3.762 3.960 0.004 0.000 0.246 500 G HA3 -0.200 3.762 3.960 0.004 0.000 0.246 500 G C 0.115 175.003 174.900 -0.021 0.000 0.984 500 G CA -0.054 45.025 45.100 -0.034 0.000 0.633 500 G HN 0.632 nan 8.290 nan 0.000 0.525 501 L N 0.000 121.220 121.223 -0.005 0.000 2.949 501 L HA 0.000 4.342 4.340 0.004 0.000 0.249 501 L CA 0.000 54.850 54.840 0.016 0.000 0.813 501 L CB 0.000 42.092 42.059 0.055 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502