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 2i0j_1_A DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDPTR PFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLESAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KSVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSM 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.889 176.870 0.032 0.000 1.165 306 L CA 0.000 54.858 54.840 0.029 0.000 0.813 306 L CB 0.000 42.086 42.059 0.045 0.000 0.961 307 A N 0.437 123.288 122.820 0.051 0.000 1.972 307 A HA -0.087 4.234 4.320 0.002 0.000 0.219 307 A C 1.889 179.482 177.584 0.014 0.000 1.169 307 A CA 1.815 53.868 52.037 0.027 0.000 0.635 307 A CB -0.656 18.360 19.000 0.028 0.000 0.810 307 A HN 0.501 nan 8.150 nan 0.000 0.446 308 L N 0.461 121.703 121.223 0.033 0.000 2.349 308 L HA -0.163 4.179 4.340 0.002 0.000 0.220 308 L C 2.472 179.346 176.870 0.007 0.000 1.130 308 L CA 1.480 56.331 54.840 0.019 0.000 0.791 308 L CB -0.509 41.575 42.059 0.042 0.000 0.918 308 L HN 0.632 nan 8.230 nan 0.000 0.444 309 S N -1.480 114.224 115.700 0.005 0.000 2.511 309 S HA 0.186 4.657 4.470 0.002 0.000 0.214 309 S C 0.727 175.319 174.600 -0.013 0.000 0.997 309 S CA -0.487 57.712 58.200 -0.003 0.000 0.908 309 S CB -0.135 63.065 63.200 0.000 0.000 0.803 309 S HN 0.186 nan 8.310 nan 0.000 0.504 310 L N 3.567 124.781 121.223 -0.015 0.000 2.490 310 L HA 0.202 4.543 4.340 0.002 0.000 0.274 310 L C 1.025 177.870 176.870 -0.042 0.000 1.201 310 L CA -0.082 54.744 54.840 -0.024 0.000 0.869 310 L CB 0.430 42.475 42.059 -0.023 0.000 1.123 310 L HN 0.350 nan 8.230 nan 0.000 0.484 311 T N -0.050 114.472 114.554 -0.053 0.000 2.913 311 T HA 0.412 4.763 4.350 0.002 0.000 0.287 311 T C 1.234 175.859 174.700 -0.126 0.000 1.008 311 T CA -0.287 61.760 62.100 -0.088 0.000 1.067 311 T CB 1.681 70.499 68.868 -0.084 0.000 0.996 311 T HN 0.666 nan 8.240 nan 0.000 0.513 312 A N 2.179 124.867 122.820 -0.220 0.000 1.893 312 A HA -0.256 4.065 4.320 0.002 0.000 0.222 312 A C 2.001 179.479 177.584 -0.176 0.000 1.309 312 A CA 2.374 54.234 52.037 -0.294 0.000 0.681 312 A CB -1.346 17.165 19.000 -0.814 0.000 0.842 312 A HN 0.962 nan 8.150 nan 0.000 0.468 313 D N -0.768 119.530 120.400 -0.170 0.000 2.263 313 D HA -0.141 4.501 4.640 0.002 0.000 0.208 313 D C 2.072 178.357 176.300 -0.025 0.000 0.971 313 D CA 1.455 55.432 54.000 -0.039 0.000 0.867 313 D CB -0.321 40.476 40.800 -0.004 0.000 0.929 313 D HN 0.744 nan 8.370 nan 0.000 0.492 314 Q N -0.478 119.297 119.800 -0.042 0.000 2.163 314 Q HA -0.002 4.339 4.340 0.002 0.000 0.198 314 Q C 2.029 178.016 176.000 -0.022 0.000 0.954 314 Q CA 0.416 56.204 55.803 -0.024 0.000 0.851 314 Q CB -0.005 28.717 28.738 -0.026 0.000 0.928 314 Q HN 0.118 nan 8.270 nan 0.000 0.459 315 M N 0.521 120.101 119.600 -0.034 0.000 2.067 315 M HA -0.143 4.338 4.480 0.002 0.000 0.260 315 M C 1.970 178.260 176.300 -0.018 0.000 1.069 315 M CA 1.502 56.784 55.300 -0.030 0.000 1.117 315 M CB -0.360 32.216 32.600 -0.040 0.000 1.334 315 M HN -0.007 nan 8.290 nan 0.000 0.407 316 V N -0.741 119.167 119.914 -0.009 0.000 2.233 316 V HA -0.302 3.820 4.120 0.002 0.000 0.247 316 V C 2.489 178.592 176.094 0.014 0.000 1.050 316 V CA 2.200 64.504 62.300 0.007 0.000 1.010 316 V CB -1.377 30.463 31.823 0.027 0.000 0.637 316 V HN 0.688 nan 8.190 nan 0.000 0.444 317 S N -0.421 115.288 115.700 0.015 0.000 2.368 317 S HA -0.316 4.155 4.470 0.002 0.000 0.226 317 S C 2.126 176.739 174.600 0.021 0.000 1.044 317 S CA 2.162 60.375 58.200 0.020 0.000 1.062 317 S CB -0.522 62.687 63.200 0.016 0.000 0.931 317 S HN 0.665 nan 8.310 nan 0.000 0.440 318 A N 1.499 124.325 122.820 0.010 0.000 1.865 318 A HA -0.048 4.274 4.320 0.002 0.000 0.217 318 A C 2.274 179.868 177.584 0.016 0.000 1.191 318 A CA 1.770 53.811 52.037 0.006 0.000 0.623 318 A CB -1.037 17.956 19.000 -0.011 0.000 0.826 318 A HN 0.587 nan 8.150 nan 0.000 0.444 319 L N -0.738 120.493 121.223 0.012 0.000 2.043 319 L HA -0.239 4.102 4.340 0.002 0.000 0.212 319 L C 2.651 179.573 176.870 0.086 0.000 1.075 319 L CA 1.428 56.292 54.840 0.039 0.000 0.752 319 L CB -0.645 41.422 42.059 0.014 0.000 0.891 319 L HN 0.407 nan 8.230 nan 0.000 0.432 320 L N -0.642 120.618 121.223 0.062 0.000 2.093 320 L HA -0.226 4.116 4.340 0.002 0.000 0.208 320 L C 2.079 179.001 176.870 0.088 0.000 1.085 320 L CA 1.261 56.144 54.840 0.073 0.000 0.755 320 L CB -0.560 41.532 42.059 0.056 0.000 0.904 320 L HN 0.249 nan 8.230 nan 0.000 0.435 321 D N 0.285 120.730 120.400 0.075 0.000 2.117 321 D HA -0.144 4.497 4.640 0.002 0.000 0.198 321 D C 2.204 178.569 176.300 0.108 0.000 0.982 321 D CA 1.339 55.385 54.000 0.077 0.000 0.828 321 D CB -0.070 40.762 40.800 0.054 0.000 0.967 321 D HN 0.274 nan 8.370 nan 0.000 0.464 322 A N 0.737 123.632 122.820 0.126 0.000 2.125 322 A HA -0.116 4.206 4.320 0.002 0.000 0.219 322 A C 0.808 178.611 177.584 0.365 0.000 1.156 322 A CA 0.614 52.768 52.037 0.194 0.000 0.671 322 A CB -0.265 18.788 19.000 0.088 0.000 0.794 322 A HN 0.028 nan 8.150 nan 0.000 0.459 323 E N 1.321 121.686 120.200 0.275 0.000 2.652 323 E HA 0.046 4.398 4.350 0.002 0.000 0.255 323 E C -2.034 174.653 176.600 0.145 0.000 0.952 323 E CA -0.855 55.661 56.400 0.192 0.000 0.947 323 E CB 0.190 29.965 29.700 0.125 0.000 0.912 323 E HN 0.435 nan 8.360 nan 0.000 0.489 324 P HA 0.260 nan 4.420 nan 0.000 0.276 324 P C -2.313 174.986 177.300 -0.003 0.000 1.252 324 P CA -1.138 61.999 63.100 0.062 0.000 0.802 324 P CB 0.029 31.743 31.700 0.024 0.000 1.035 325 P HA 0.339 nan 4.420 nan 0.000 0.276 325 P C -0.315 176.920 177.300 -0.107 0.000 1.261 325 P CA -0.332 62.715 63.100 -0.087 0.000 0.800 325 P CB 0.886 32.506 31.700 -0.133 0.000 1.066 326 I N 1.605 122.142 120.570 -0.055 0.000 2.291 326 I HA 0.180 4.352 4.170 0.002 0.000 0.290 326 I C 0.771 176.853 176.117 -0.059 0.000 1.050 326 I CA -0.585 60.677 61.300 -0.064 0.000 1.245 326 I CB 0.234 38.196 38.000 -0.064 0.000 1.405 326 I HN 0.110 nan 8.210 nan 0.000 0.478 327 L N 5.987 127.172 121.223 -0.063 0.000 2.456 327 L HA 0.324 4.665 4.340 0.002 0.000 0.257 327 L C -0.536 176.325 176.870 -0.015 0.000 1.162 327 L CA -0.534 54.318 54.840 0.019 0.000 0.808 327 L CB 0.280 42.352 42.059 0.022 0.000 1.136 327 L HN 0.355 nan 8.230 nan 0.000 0.466 328 Y N -0.470 119.820 120.300 -0.016 0.000 2.496 328 Y HA 0.230 4.782 4.550 0.003 0.000 0.331 328 Y C 0.611 176.503 175.900 -0.014 0.000 1.140 328 Y CA -0.335 57.750 58.100 -0.025 0.000 1.166 328 Y CB 1.875 40.298 38.460 -0.063 0.000 1.249 328 Y HN 0.473 nan 8.280 nan 0.000 0.479 329 S N 1.107 116.872 115.700 0.109 0.000 2.548 329 S HA 0.130 4.601 4.470 0.002 0.000 0.277 329 S C -0.414 174.201 174.600 0.026 0.000 1.315 329 S CA -0.607 57.659 58.200 0.110 0.000 1.050 329 S CB 0.136 63.463 63.200 0.212 0.000 0.918 329 S HN 0.658 nan 8.310 nan 0.000 0.497 330 E N 3.105 123.354 120.200 0.081 0.000 2.194 330 E HA 0.429 4.781 4.350 0.002 0.000 0.284 330 E C -1.459 175.225 176.600 0.140 0.000 1.035 330 E CA -0.352 56.070 56.400 0.037 0.000 0.836 330 E CB 0.613 30.351 29.700 0.063 0.000 1.070 330 E HN 0.630 nan 8.360 nan 0.000 0.401 331 Y N 0.333 120.655 120.300 0.037 0.000 2.458 331 Y HA 0.134 4.685 4.550 0.002 0.000 0.330 331 Y C -1.523 174.389 175.900 0.021 0.000 1.292 331 Y CA -1.551 56.564 58.100 0.024 0.000 1.262 331 Y CB -0.033 38.440 38.460 0.021 0.000 1.324 331 Y HN 0.276 nan 8.280 nan 0.000 0.468 332 D N 6.947 127.484 120.400 0.229 0.000 2.363 332 D HA 0.251 4.893 4.640 0.002 0.000 0.263 332 D C -1.202 175.258 176.300 0.266 0.000 1.258 332 D CA -1.530 52.558 54.000 0.147 0.000 0.907 332 D CB 1.250 42.107 40.800 0.094 0.000 1.107 332 D HN 0.443 nan 8.370 nan 0.000 0.495 333 P HA -0.164 nan 4.420 nan 0.000 0.213 333 P C 0.096 177.492 177.300 0.160 0.000 1.170 333 P CA 0.720 63.988 63.100 0.279 0.000 0.902 333 P CB -0.518 31.269 31.700 0.146 0.000 0.789 334 T N -0.104 114.507 114.554 0.096 0.000 2.902 334 T HA 0.204 4.556 4.350 0.002 0.000 0.317 334 T C 1.283 176.012 174.700 0.050 0.000 1.064 334 T CA 1.844 63.980 62.100 0.059 0.000 1.130 334 T CB -0.158 68.735 68.868 0.041 0.000 1.073 334 T HN 0.652 nan 8.240 nan 0.000 0.524 335 R N 0.553 121.071 120.500 0.030 0.000 2.716 335 R HA -0.113 4.228 4.340 0.002 0.000 0.080 335 R C -2.145 174.158 176.300 0.005 0.000 0.891 335 R CA 1.331 57.440 56.100 0.016 0.000 1.590 335 R CB -3.348 26.961 30.300 0.015 0.000 0.586 335 R HN 0.904 nan 8.270 nan 0.000 0.680 336 P HA 0.821 nan 4.420 nan 0.000 0.347 336 P C 0.484 177.745 177.300 -0.064 0.000 0.895 336 P CA 1.890 64.974 63.100 -0.027 0.000 0.683 336 P CB -0.161 31.521 31.700 -0.029 0.000 1.311 337 F N -1.382 118.520 119.950 -0.081 0.000 2.784 337 F HA 0.338 4.867 4.527 0.002 0.000 0.323 337 F C 1.317 177.048 175.800 -0.114 0.000 1.085 337 F CA 0.630 58.551 58.000 -0.131 0.000 1.196 337 F CB -1.049 37.891 39.000 -0.099 0.000 1.053 337 F HN 0.416 nan 8.300 nan 0.000 0.578 338 S N 1.198 116.852 115.700 -0.076 0.000 3.308 338 S HA -0.207 4.264 4.470 0.002 0.000 0.199 338 S C 0.713 175.275 174.600 -0.064 0.000 0.439 338 S CA 1.204 59.369 58.200 -0.059 0.000 1.361 338 S CB -2.017 61.155 63.200 -0.046 0.000 0.698 338 S HN 1.576 nan 8.310 nan 0.000 0.278 339 E N 0.010 120.167 120.200 -0.072 0.000 3.540 339 E HA -0.365 3.986 4.350 0.002 0.000 0.294 339 E C 0.812 177.364 176.600 -0.080 0.000 0.793 339 E CA 1.864 58.221 56.400 -0.070 0.000 0.971 339 E CB -1.944 27.725 29.700 -0.052 0.000 1.493 339 E HN 2.043 nan 8.360 nan 0.000 0.464 340 A N 0.666 123.431 122.820 -0.092 0.000 1.750 340 A HA -0.108 4.214 4.320 0.002 0.000 0.239 340 A C 0.662 178.198 177.584 -0.079 0.000 1.168 340 A CA 1.883 53.865 52.037 -0.092 0.000 0.801 340 A CB -1.694 17.215 19.000 -0.153 0.000 1.081 340 A HN 1.263 nan 8.150 nan 0.000 0.324 341 S N -0.744 114.923 115.700 -0.055 0.000 4.573 341 S HA -0.231 4.240 4.470 0.002 0.000 0.281 341 S C 0.972 175.541 174.600 -0.051 0.000 0.666 341 S CA 0.890 59.065 58.200 -0.043 0.000 1.245 341 S CB -0.430 62.754 63.200 -0.027 0.000 2.270 341 S HN 1.100 nan 8.310 nan 0.000 0.329 342 M N 6.159 125.728 119.600 -0.051 0.000 2.065 342 M HA -0.058 4.424 4.480 0.002 0.000 0.259 342 M C 1.827 178.098 176.300 -0.049 0.000 1.069 342 M CA 2.221 57.484 55.300 -0.061 0.000 1.110 342 M CB -0.398 32.174 32.600 -0.048 0.000 1.328 342 M HN 0.822 nan 8.290 nan 0.000 0.405 343 M N -0.349 119.244 119.600 -0.012 0.000 2.108 343 M HA -0.072 4.409 4.480 0.002 0.000 0.261 343 M C 2.273 178.572 176.300 -0.003 0.000 1.066 343 M CA 1.792 57.098 55.300 0.010 0.000 1.107 343 M CB -2.359 30.257 32.600 0.026 0.000 1.356 343 M HN 0.479 nan 8.290 nan 0.000 0.406 344 G N 0.552 109.347 108.800 -0.009 0.000 2.553 344 G HA2 -0.236 3.725 3.960 0.002 0.000 0.218 344 G HA3 -0.236 3.725 3.960 0.002 0.000 0.218 344 G C 1.690 176.593 174.900 0.005 0.000 1.195 344 G CA 0.938 46.037 45.100 -0.002 0.000 0.779 344 G HN 0.419 nan 8.290 nan 0.000 0.577 345 L N -0.090 121.127 121.223 -0.009 0.000 2.017 345 L HA -0.044 4.298 4.340 0.002 0.000 0.208 345 L C 3.029 179.892 176.870 -0.012 0.000 1.073 345 L CA 0.733 55.579 54.840 0.010 0.000 0.745 345 L CB -0.444 41.609 42.059 -0.011 0.000 0.894 345 L HN 0.227 nan 8.230 nan 0.000 0.432 346 L N -1.064 120.115 121.223 -0.073 0.000 2.027 346 L HA -0.195 4.147 4.340 0.002 0.000 0.206 346 L C 2.628 179.507 176.870 0.015 0.000 1.074 346 L CA 1.510 56.290 54.840 -0.100 0.000 0.745 346 L CB -0.949 40.999 42.059 -0.185 0.000 0.898 346 L HN 0.256 nan 8.230 nan 0.000 0.433 347 T N -0.574 114.000 114.554 0.032 0.000 2.674 347 T HA -0.206 4.145 4.350 0.002 0.000 0.265 347 T C 1.814 176.545 174.700 0.051 0.000 1.039 347 T CA 1.523 63.657 62.100 0.057 0.000 1.150 347 T CB -0.341 68.552 68.868 0.043 0.000 0.864 347 T HN 0.316 nan 8.240 nan 0.000 0.427 348 N N 0.834 119.560 118.700 0.043 0.000 2.149 348 N HA -0.114 4.628 4.740 0.002 0.000 0.188 348 N C 1.948 177.496 175.510 0.065 0.000 1.019 348 N CA 1.024 54.103 53.050 0.048 0.000 0.857 348 N CB -0.217 38.302 38.487 0.053 0.000 0.997 348 N HN 0.214 nan 8.380 nan 0.000 0.426 349 L N 1.392 122.658 121.223 0.073 0.000 2.017 349 L HA -0.040 4.301 4.340 0.002 0.000 0.208 349 L C 2.331 179.265 176.870 0.106 0.000 1.073 349 L CA 1.899 56.794 54.840 0.091 0.000 0.745 349 L CB -0.981 41.134 42.059 0.093 0.000 0.894 349 L HN 0.110 nan 8.230 nan 0.000 0.432 350 A N -0.857 122.034 122.820 0.117 0.000 1.940 350 A HA -0.223 4.098 4.320 0.002 0.000 0.219 350 A C 1.980 179.620 177.584 0.092 0.000 1.176 350 A CA 1.904 54.029 52.037 0.147 0.000 0.631 350 A CB -0.830 18.294 19.000 0.205 0.000 0.814 350 A HN 0.553 nan 8.150 nan 0.000 0.446 351 D N -0.503 119.928 120.400 0.052 0.000 2.097 351 D HA -0.105 4.536 4.640 0.002 0.000 0.197 351 D C 2.177 178.503 176.300 0.043 0.000 0.984 351 D CA 1.118 55.125 54.000 0.012 0.000 0.826 351 D CB -0.342 40.459 40.800 0.003 0.000 0.973 351 D HN 0.415 nan 8.370 nan 0.000 0.460 352 R N 0.499 121.045 120.500 0.077 0.000 2.148 352 R HA -0.049 4.292 4.340 0.002 0.000 0.227 352 R C 2.105 178.524 176.300 0.199 0.000 1.103 352 R CA 0.743 56.914 56.100 0.119 0.000 0.983 352 R CB 0.009 30.386 30.300 0.129 0.000 0.874 352 R HN 0.324 nan 8.270 nan 0.000 0.451 353 E N 0.316 120.617 120.200 0.168 0.000 2.107 353 E HA -0.147 4.204 4.350 0.002 0.000 0.191 353 E C 1.804 178.510 176.600 0.175 0.000 0.982 353 E CA 0.443 56.956 56.400 0.189 0.000 0.809 353 E CB 0.044 29.824 29.700 0.133 0.000 0.756 353 E HN 0.059 nan 8.360 nan 0.000 0.459 354 L N 0.731 122.024 121.223 0.117 0.000 2.051 354 L HA -0.240 4.102 4.340 0.002 0.000 0.214 354 L C 2.209 179.122 176.870 0.072 0.000 1.076 354 L CA 1.443 56.331 54.840 0.079 0.000 0.758 354 L CB -0.499 41.550 42.059 -0.017 0.000 0.890 354 L HN -0.004 nan 8.230 nan 0.000 0.433 355 V N -0.882 119.055 119.914 0.039 0.000 2.233 355 V HA -0.353 3.768 4.120 0.002 0.000 0.247 355 V C 2.486 178.567 176.094 -0.023 0.000 1.050 355 V CA 2.062 64.343 62.300 -0.033 0.000 1.010 355 V CB -0.955 30.788 31.823 -0.134 0.000 0.637 355 V HN 0.536 nan 8.190 nan 0.000 0.444 356 H N -1.007 118.110 119.070 0.078 0.000 2.489 356 H HA -0.128 4.429 4.556 0.002 0.000 0.293 356 H C 2.181 177.591 175.328 0.136 0.000 1.066 356 H CA 1.869 57.975 56.048 0.096 0.000 1.305 356 H CB -0.118 29.690 29.762 0.076 0.000 1.386 356 H HN 0.405 nan 8.280 nan 0.000 0.551 357 M N 0.402 120.139 119.600 0.229 0.000 2.132 357 M HA -0.114 4.368 4.480 0.002 0.000 0.263 357 M C 2.013 178.510 176.300 0.329 0.000 1.065 357 M CA 1.277 56.724 55.300 0.244 0.000 1.122 357 M CB 0.020 32.731 32.600 0.184 0.000 1.365 357 M HN 0.104 nan 8.290 nan 0.000 0.411 358 I N 0.808 121.502 120.570 0.207 0.000 2.142 358 I HA -0.352 3.820 4.170 0.002 0.000 0.240 358 I C 1.901 178.112 176.117 0.156 0.000 1.078 358 I CA 1.221 62.621 61.300 0.166 0.000 1.343 358 I CB -0.917 37.151 38.000 0.112 0.000 1.046 358 I HN 0.379 nan 8.210 nan 0.000 0.405 359 N N 0.191 118.980 118.700 0.148 0.000 2.205 359 N HA -0.254 4.487 4.740 0.002 0.000 0.186 359 N C 1.471 177.076 175.510 0.158 0.000 1.015 359 N CA 1.515 54.644 53.050 0.131 0.000 0.862 359 N CB -0.488 38.072 38.487 0.122 0.000 0.986 359 N HN 0.548 nan 8.380 nan 0.000 0.429 360 W N 2.089 123.407 121.300 0.029 0.000 2.380 360 W HA -0.019 4.642 4.660 0.001 0.000 0.317 360 W C 2.445 178.928 176.519 -0.060 0.000 1.196 360 W CA 2.121 59.466 57.345 -0.001 0.000 1.307 360 W CB -0.705 28.754 29.460 -0.001 0.000 1.157 360 W HN 0.057 nan 8.180 nan 0.000 0.483 361 A N 1.088 123.732 122.820 -0.292 0.000 1.903 361 A HA -0.335 3.986 4.320 0.002 0.000 0.219 361 A C 1.950 179.210 177.584 -0.539 0.000 1.191 361 A CA 2.620 54.130 52.037 -0.877 0.000 0.638 361 A CB -1.053 17.554 19.000 -0.654 0.000 0.823 361 A HN 0.463 nan 8.150 nan 0.000 0.451 362 K N -0.847 119.503 120.400 -0.084 0.000 2.281 362 K HA -0.128 4.193 4.320 0.002 0.000 0.203 362 K C 1.697 178.298 176.600 0.002 0.000 1.046 362 K CA 1.333 57.687 56.287 0.112 0.000 0.938 362 K CB -0.122 32.441 32.500 0.104 0.000 0.737 362 K HN 0.492 nan 8.250 nan 0.000 0.458 363 R N 0.390 120.803 120.500 -0.145 0.000 2.334 363 R HA 0.112 4.453 4.340 0.002 0.000 0.216 363 R C -0.067 176.100 176.300 -0.221 0.000 0.905 363 R CA -0.004 56.017 56.100 -0.132 0.000 1.064 363 R CB 0.403 30.653 30.300 -0.084 0.000 1.046 363 R HN -0.087 nan 8.270 nan 0.000 0.508 364 V N 4.479 124.161 119.914 -0.387 0.000 2.415 364 V HA 0.106 4.228 4.120 0.002 0.000 0.267 364 V C -2.080 173.938 176.094 -0.126 0.000 1.042 364 V CA -1.629 60.439 62.300 -0.387 0.000 1.000 364 V CB 0.642 32.068 31.823 -0.662 0.000 1.015 364 V HN -0.038 nan 8.190 nan 0.000 0.478 365 P HA 0.086 nan 4.420 nan 0.000 0.255 365 P C 1.022 178.340 177.300 0.029 0.000 1.161 365 P CA 1.715 64.806 63.100 -0.015 0.000 0.768 365 P CB 0.143 31.826 31.700 -0.027 0.000 0.746 366 G N 2.648 111.509 108.800 0.101 0.000 2.213 366 G HA2 -0.356 3.605 3.960 0.002 0.000 0.226 366 G HA3 -0.356 3.605 3.960 0.002 0.000 0.226 366 G C 0.745 175.817 174.900 0.287 0.000 0.992 366 G CA 0.063 45.302 45.100 0.231 0.000 0.632 366 G HN 0.471 nan 8.290 nan 0.000 0.511 367 F N 2.372 122.335 119.950 0.022 0.000 2.084 367 F HA 0.027 4.555 4.527 0.002 0.000 0.296 367 F C 2.808 178.619 175.800 0.018 0.000 1.111 367 F CA 2.898 60.899 58.000 0.002 0.000 1.224 367 F CB -0.524 38.417 39.000 -0.099 0.000 0.991 367 F HN 0.426 nan 8.300 nan 0.000 0.471 368 V N -1.790 118.116 119.914 -0.014 0.000 2.688 368 V HA -0.235 3.887 4.120 0.002 0.000 0.256 368 V C 1.499 177.506 176.094 -0.146 0.000 1.084 368 V CA 2.089 64.323 62.300 -0.109 0.000 1.103 368 V CB -1.144 30.673 31.823 -0.010 0.000 0.688 368 V HN 0.262 nan 8.190 nan 0.000 0.480 369 D N 0.606 120.941 120.400 -0.107 0.000 2.378 369 D HA 0.159 4.801 4.640 0.002 0.000 0.227 369 D C 0.782 176.938 176.300 -0.240 0.000 1.012 369 D CA 0.545 54.436 54.000 -0.182 0.000 0.905 369 D CB -0.023 40.621 40.800 -0.260 0.000 0.895 369 D HN 0.471 nan 8.370 nan 0.000 0.532 370 L N 0.310 121.396 121.223 -0.229 0.000 2.400 370 L HA 0.224 4.565 4.340 0.002 0.000 0.264 370 L C 1.150 177.887 176.870 -0.222 0.000 1.061 370 L CA -0.799 53.906 54.840 -0.225 0.000 0.799 370 L CB 0.957 42.867 42.059 -0.248 0.000 1.240 370 L HN -0.112 nan 8.230 nan 0.000 0.461 371 T N -1.945 112.498 114.554 -0.185 0.000 2.860 371 T HA 0.113 4.464 4.350 0.002 0.000 0.299 371 T C 1.155 175.785 174.700 -0.117 0.000 1.045 371 T CA -0.547 61.474 62.100 -0.131 0.000 1.071 371 T CB 0.930 69.738 68.868 -0.099 0.000 0.985 371 T HN 0.542 nan 8.240 nan 0.000 0.537 372 L N 0.636 121.820 121.223 -0.065 0.000 2.012 372 L HA -0.161 4.180 4.340 0.002 0.000 0.210 372 L C 2.867 179.740 176.870 0.005 0.000 1.073 372 L CA 1.954 56.772 54.840 -0.035 0.000 0.748 372 L CB -0.653 41.404 42.059 -0.003 0.000 0.891 372 L HN 0.941 nan 8.230 nan 0.000 0.431 373 H N -0.234 118.819 119.070 -0.030 0.000 2.387 373 H HA -0.223 4.335 4.556 0.002 0.000 0.299 373 H C 1.504 176.870 175.328 0.063 0.000 1.099 373 H CA 2.220 58.276 56.048 0.014 0.000 1.315 373 H CB 0.092 29.844 29.762 -0.017 0.000 1.380 373 H HN 0.419 nan 8.280 nan 0.000 0.513 374 D N 0.253 120.591 120.400 -0.104 0.000 2.183 374 D HA -0.085 4.557 4.640 0.002 0.000 0.203 374 D C 2.495 178.842 176.300 0.079 0.000 0.969 374 D CA 0.747 54.714 54.000 -0.055 0.000 0.842 374 D CB -0.118 40.555 40.800 -0.212 0.000 0.957 374 D HN 0.524 nan 8.370 nan 0.000 0.484 375 Q N -0.120 119.639 119.800 -0.068 0.000 2.079 375 Q HA -0.063 4.279 4.340 0.002 0.000 0.200 375 Q C 2.167 178.298 176.000 0.217 0.000 0.974 375 Q CA 0.728 56.499 55.803 -0.053 0.000 0.840 375 Q CB 0.118 28.683 28.738 -0.288 0.000 0.898 375 Q HN 0.153 nan 8.270 nan 0.000 0.430 376 V N 0.619 120.595 119.914 0.104 0.000 2.427 376 V HA -0.243 3.878 4.120 0.002 0.000 0.248 376 V C 2.261 178.426 176.094 0.118 0.000 1.051 376 V CA 1.820 64.184 62.300 0.107 0.000 1.048 376 V CB -0.632 31.220 31.823 0.048 0.000 0.666 376 V HN 0.522 nan 8.190 nan 0.000 0.456 377 H N -0.324 118.739 119.070 -0.011 0.000 2.428 377 H HA 0.004 4.561 4.556 0.001 0.000 0.296 377 H C 2.116 177.506 175.328 0.104 0.000 1.062 377 H CA 1.330 57.397 56.048 0.031 0.000 1.350 377 H CB 0.142 29.906 29.762 0.003 0.000 1.403 377 H HN 0.355 nan 8.280 nan 0.000 0.533 378 L N 0.133 121.527 121.223 0.285 0.000 2.072 378 L HA -0.131 4.210 4.340 0.002 0.000 0.205 378 L C 2.838 179.803 176.870 0.157 0.000 1.079 378 L CA 0.603 55.578 54.840 0.225 0.000 0.752 378 L CB -0.284 42.021 42.059 0.410 0.000 0.906 378 L HN 0.224 nan 8.230 nan 0.000 0.436 379 L N -0.248 121.109 121.223 0.224 0.000 2.027 379 L HA -0.228 4.114 4.340 0.002 0.000 0.206 379 L C 2.627 179.636 176.870 0.232 0.000 1.074 379 L CA 1.468 56.437 54.840 0.215 0.000 0.745 379 L CB -0.513 41.680 42.059 0.224 0.000 0.898 379 L HN 0.359 nan 8.230 nan 0.000 0.433 380 E N -0.412 119.885 120.200 0.162 0.000 2.171 380 E HA -0.284 4.067 4.350 0.002 0.000 0.197 380 E C 2.180 178.915 176.600 0.225 0.000 0.997 380 E CA 1.631 58.148 56.400 0.196 0.000 0.810 380 E CB -0.010 29.730 29.700 0.066 0.000 0.738 380 E HN 0.290 nan 8.360 nan 0.000 0.467 381 S N -1.298 114.408 115.700 0.010 0.000 2.470 381 S HA 0.128 4.600 4.470 0.002 0.000 0.225 381 S C 1.304 175.874 174.600 -0.050 0.000 1.006 381 S CA 0.688 58.842 58.200 -0.077 0.000 0.934 381 S CB 0.170 63.218 63.200 -0.253 0.000 0.778 381 S HN 0.415 nan 8.310 nan 0.000 0.517 382 A N 0.621 123.453 122.820 0.020 0.000 2.603 382 A HA 0.307 4.628 4.320 0.002 0.000 0.277 382 A C 1.348 178.928 177.584 -0.006 0.000 1.158 382 A CA -0.255 51.764 52.037 -0.028 0.000 0.962 382 A CB -0.481 18.531 19.000 0.019 0.000 1.189 382 A HN 0.802 nan 8.150 nan 0.000 0.552 383 W N -0.972 120.336 121.300 0.014 0.000 2.381 383 W HA -0.135 4.528 4.660 0.004 0.000 0.301 383 W C 0.992 177.518 176.519 0.012 0.000 1.205 383 W CA 1.132 58.490 57.345 0.022 0.000 1.285 383 W CB -0.933 28.546 29.460 0.031 0.000 1.133 383 W HN 0.284 nan 8.180 nan 0.000 0.521 384 L N 1.865 122.376 121.223 -1.186 0.000 2.109 384 L HA -0.068 4.274 4.340 0.002 0.000 0.207 384 L C 2.584 179.201 176.870 -0.420 0.000 1.086 384 L CA 1.951 56.175 54.840 -1.027 0.000 0.760 384 L CB -0.950 40.248 42.059 -1.436 0.000 0.910 384 L HN -0.024 nan 8.230 nan 0.000 0.437 385 E N -0.420 119.579 120.200 -0.336 0.000 2.051 385 E HA -0.243 4.109 4.350 0.002 0.000 0.192 385 E C 2.264 178.801 176.600 -0.106 0.000 0.991 385 E CA 1.715 58.011 56.400 -0.173 0.000 0.799 385 E CB -0.213 29.412 29.700 -0.126 0.000 0.748 385 E HN 0.528 nan 8.360 nan 0.000 0.449 386 I N 1.083 121.598 120.570 -0.092 0.000 2.226 386 I HA -0.281 3.891 4.170 0.002 0.000 0.245 386 I C 2.428 178.502 176.117 -0.072 0.000 1.100 386 I CA 0.939 62.184 61.300 -0.091 0.000 1.374 386 I CB -0.215 37.733 38.000 -0.087 0.000 1.057 386 I HN 0.130 nan 8.210 nan 0.000 0.413 387 L N -0.225 120.984 121.223 -0.023 0.000 2.046 387 L HA -0.242 4.099 4.340 0.002 0.000 0.208 387 L C 2.677 179.548 176.870 0.003 0.000 1.077 387 L CA 1.546 56.401 54.840 0.026 0.000 0.747 387 L CB -0.382 41.746 42.059 0.115 0.000 0.896 387 L HN 0.299 nan 8.230 nan 0.000 0.432 388 M N -0.759 118.817 119.600 -0.039 0.000 2.099 388 M HA -0.240 4.241 4.480 0.002 0.000 0.262 388 M C 2.376 178.675 176.300 -0.002 0.000 1.067 388 M CA 1.769 57.037 55.300 -0.054 0.000 1.124 388 M CB -0.357 32.189 32.600 -0.090 0.000 1.353 388 M HN 0.206 nan 8.290 nan 0.000 0.410 389 I N 0.430 121.032 120.570 0.054 0.000 2.454 389 I HA -0.179 3.992 4.170 0.002 0.000 0.254 389 I C 2.162 178.505 176.117 0.376 0.000 1.156 389 I CA 1.442 62.870 61.300 0.214 0.000 1.433 389 I CB -0.291 37.829 38.000 0.199 0.000 1.082 389 I HN 0.253 nan 8.210 nan 0.000 0.432 390 G N 0.796 109.740 108.800 0.239 0.000 2.404 390 G HA2 -0.266 3.696 3.960 0.002 0.000 0.215 390 G HA3 -0.266 3.696 3.960 0.002 0.000 0.215 390 G C 1.478 176.468 174.900 0.151 0.000 1.174 390 G CA 0.900 46.165 45.100 0.275 0.000 0.780 390 G HN 0.382 nan 8.290 nan 0.000 0.537 391 L N 1.035 122.271 121.223 0.022 0.000 1.943 391 L HA -0.061 4.280 4.340 0.002 0.000 0.215 391 L C 2.887 179.691 176.870 -0.111 0.000 1.074 391 L CA 1.778 56.544 54.840 -0.124 0.000 0.759 391 L CB -1.017 40.874 42.059 -0.279 0.000 0.888 391 L HN 0.077 nan 8.230 nan 0.000 0.433 392 V N 0.027 119.881 119.914 -0.100 0.000 2.418 392 V HA -0.380 3.741 4.120 0.002 0.000 0.258 392 V C 2.197 178.315 176.094 0.041 0.000 1.088 392 V CA 2.430 64.664 62.300 -0.110 0.000 1.091 392 V CB -0.999 30.712 31.823 -0.186 0.000 0.669 392 V HN 0.798 nan 8.190 nan 0.000 0.461 393 W N 1.910 123.176 121.300 -0.057 0.000 2.441 393 W HA -0.140 4.521 4.660 0.002 0.000 0.302 393 W C 2.519 178.909 176.519 -0.214 0.000 1.191 393 W CA 1.514 58.757 57.345 -0.169 0.000 1.327 393 W CB -0.111 28.924 29.460 -0.709 0.000 1.128 393 W HN 0.315 nan 8.180 nan 0.000 0.522 394 R N 0.136 120.455 120.500 -0.302 0.000 2.299 394 R HA 0.096 4.438 4.340 0.002 0.000 0.197 394 R C 1.321 177.486 176.300 -0.225 0.000 0.971 394 R CA 1.034 56.914 56.100 -0.367 0.000 1.030 394 R CB -0.613 29.589 30.300 -0.164 0.000 0.932 394 R HN -0.123 nan 8.270 nan 0.000 0.477 395 S N 0.662 116.242 115.700 -0.200 0.000 2.660 395 S HA 0.228 4.699 4.470 0.002 0.000 0.227 395 S C 1.317 175.842 174.600 -0.126 0.000 0.948 395 S CA -0.173 57.960 58.200 -0.112 0.000 0.948 395 S CB 0.136 63.221 63.200 -0.192 0.000 0.779 395 S HN 0.270 nan 8.310 nan 0.000 0.487 396 M N 0.860 120.311 119.600 -0.249 0.000 2.200 396 M HA 0.008 4.490 4.480 0.002 0.000 0.265 396 M C 0.885 177.018 176.300 -0.279 0.000 1.066 396 M CA 1.386 56.526 55.300 -0.267 0.000 1.127 396 M CB -0.256 32.095 32.600 -0.414 0.000 1.379 396 M HN 0.258 nan 8.290 nan 0.000 0.420 397 E N -0.230 119.728 120.200 -0.403 0.000 2.349 397 E HA 0.027 4.379 4.350 0.002 0.000 0.201 397 E C -0.446 175.636 176.600 -0.864 0.000 1.087 397 E CA 0.043 56.112 56.400 -0.551 0.000 1.128 397 E CB 0.097 29.449 29.700 -0.580 0.000 1.188 397 E HN 0.433 nan 8.360 nan 0.000 0.445 398 H N 0.396 119.391 119.070 -0.125 0.000 2.712 398 H HA 0.148 4.705 4.556 0.002 0.000 0.226 398 H C -2.527 172.756 175.328 -0.075 0.000 1.422 398 H CA -1.945 54.048 56.048 -0.091 0.000 1.270 398 H CB 0.183 29.889 29.762 -0.094 0.000 1.891 398 H HN 0.138 nan 8.280 nan 0.000 0.518 399 P HA -0.075 nan 4.420 nan 0.000 0.261 399 P C 1.251 178.557 177.300 0.010 0.000 1.165 399 P CA 1.739 64.826 63.100 -0.022 0.000 0.759 399 P CB 0.736 32.413 31.700 -0.038 0.000 0.772 400 G N 2.166 110.972 108.800 0.011 0.000 2.199 400 G HA2 -0.229 3.732 3.960 0.002 0.000 0.254 400 G HA3 -0.229 3.732 3.960 0.002 0.000 0.254 400 G C 0.034 174.969 174.900 0.058 0.000 0.982 400 G CA 0.231 45.350 45.100 0.031 0.000 0.632 400 G HN 0.613 nan 8.290 nan 0.000 0.529 401 K N -0.677 119.754 120.400 0.052 0.000 2.444 401 K HA 0.771 5.092 4.320 0.002 0.000 0.252 401 K C -0.704 175.886 176.600 -0.016 0.000 0.993 401 K CA -0.952 55.374 56.287 0.064 0.000 0.847 401 K CB 2.045 34.583 32.500 0.062 0.000 1.340 401 K HN 0.061 nan 8.250 nan 0.000 0.446 402 L N 2.833 124.023 121.223 -0.055 0.000 2.318 402 L HA 0.312 4.654 4.340 0.002 0.000 0.277 402 L C -0.577 176.115 176.870 -0.296 0.000 1.008 402 L CA -0.851 53.799 54.840 -0.316 0.000 0.846 402 L CB 1.170 42.825 42.059 -0.674 0.000 1.220 402 L HN 0.366 nan 8.230 nan 0.000 0.423 403 L N 3.567 124.617 121.223 -0.288 0.000 2.376 403 L HA 0.149 4.490 4.340 0.002 0.000 0.250 403 L C 0.774 177.523 176.870 -0.202 0.000 1.335 403 L CA 0.623 55.319 54.840 -0.239 0.000 1.214 403 L CB -0.578 41.306 42.059 -0.290 0.000 1.395 403 L HN 0.391 nan 8.230 nan 0.000 0.424 404 F N 1.773 121.661 119.950 -0.103 0.000 2.091 404 F HA -0.086 4.442 4.527 0.002 0.000 0.299 404 F C 1.571 177.315 175.800 -0.092 0.000 1.103 404 F CA 1.399 59.352 58.000 -0.077 0.000 1.228 404 F CB -0.309 38.672 39.000 -0.032 0.000 0.984 404 F HN 0.525 nan 8.300 nan 0.000 0.477 405 A N -1.865 121.000 122.820 0.075 0.000 2.569 405 A HA 0.551 4.872 4.320 0.002 0.000 0.290 405 A C -2.093 175.368 177.584 -0.205 0.000 1.136 405 A CA -1.107 50.867 52.037 -0.105 0.000 0.710 405 A CB 0.520 19.475 19.000 -0.074 0.000 1.303 405 A HN -0.148 nan 8.150 nan 0.000 0.413 406 P HA -0.061 nan 4.420 nan 0.000 0.223 406 P C 0.511 177.721 177.300 -0.151 0.000 1.151 406 P CA 1.370 64.270 63.100 -0.333 0.000 0.787 406 P CB 0.161 31.551 31.700 -0.517 0.000 0.788 407 N N -0.740 117.898 118.700 -0.104 0.000 2.282 407 N HA 0.115 4.857 4.740 0.002 0.000 0.240 407 N C -0.318 175.273 175.510 0.135 0.000 1.182 407 N CA -0.084 53.009 53.050 0.072 0.000 0.874 407 N CB 0.231 38.808 38.487 0.151 0.000 1.126 407 N HN 0.045 nan 8.380 nan 0.000 0.516 408 L N 0.874 122.150 121.223 0.090 0.000 2.420 408 L HA 0.442 4.784 4.340 0.002 0.000 0.260 408 L C -1.807 175.154 176.870 0.152 0.000 1.508 408 L CA -0.462 54.472 54.840 0.158 0.000 0.835 408 L CB 1.009 43.181 42.059 0.189 0.000 1.018 408 L HN 0.100 nan 8.230 nan 0.000 0.520 409 L N 3.246 124.525 121.223 0.092 0.000 2.264 409 L HA 0.632 4.973 4.340 0.002 0.000 0.287 409 L C -1.172 175.782 176.870 0.139 0.000 1.039 409 L CA -0.004 54.870 54.840 0.056 0.000 0.829 409 L CB 0.633 42.651 42.059 -0.069 0.000 1.211 409 L HN 0.403 nan 8.230 nan 0.000 0.427 410 L N 3.393 124.781 121.223 0.275 0.000 2.334 410 L HA 0.628 4.969 4.340 0.002 0.000 0.270 410 L C -0.730 176.338 176.870 0.331 0.000 1.018 410 L CA -1.019 54.015 54.840 0.324 0.000 0.811 410 L CB 1.771 44.153 42.059 0.537 0.000 1.271 410 L HN 0.599 nan 8.230 nan 0.000 0.443 411 D N -0.998 119.534 120.400 0.219 0.000 2.350 411 D HA 0.266 4.907 4.640 0.002 0.000 0.238 411 D C 0.731 177.067 176.300 0.061 0.000 0.989 411 D CA -0.941 53.159 54.000 0.168 0.000 0.921 411 D CB 1.282 42.125 40.800 0.071 0.000 1.297 411 D HN 0.420 nan 8.370 nan 0.000 0.490 412 R N 0.509 121.059 120.500 0.084 0.000 2.165 412 R HA -0.312 4.029 4.340 0.002 0.000 0.254 412 R C 1.231 177.401 176.300 -0.217 0.000 1.153 412 R CA 1.932 58.011 56.100 -0.036 0.000 0.971 412 R CB -0.318 29.998 30.300 0.026 0.000 0.878 412 R HN 0.499 nan 8.270 nan 0.000 0.449 413 N N 0.615 119.235 118.700 -0.134 0.000 2.039 413 N HA -0.179 4.562 4.740 0.002 0.000 0.193 413 N C 1.658 177.046 175.510 -0.204 0.000 1.044 413 N CA 1.720 54.688 53.050 -0.137 0.000 0.847 413 N CB -0.372 38.069 38.487 -0.076 0.000 1.030 413 N HN 0.414 nan 8.380 nan 0.000 0.422 414 Q N -0.472 119.211 119.800 -0.195 0.000 2.449 414 Q HA -0.070 4.271 4.340 0.002 0.000 0.214 414 Q C 1.765 177.548 176.000 -0.363 0.000 0.986 414 Q CA 1.149 56.832 55.803 -0.201 0.000 0.893 414 Q CB -0.263 28.412 28.738 -0.105 0.000 0.940 414 Q HN 0.408 nan 8.270 nan 0.000 0.477 415 G N 0.952 109.340 108.800 -0.687 0.000 2.511 415 G HA2 -0.164 3.798 3.960 0.002 0.000 0.217 415 G HA3 -0.164 3.798 3.960 0.002 0.000 0.217 415 G C 1.068 175.721 174.900 -0.410 0.000 1.133 415 G CA 0.020 44.541 45.100 -0.965 0.000 0.792 415 G HN 0.228 nan 8.290 nan 0.000 0.539 416 K N 1.044 121.277 120.400 -0.279 0.000 2.439 416 K HA 0.034 4.356 4.320 0.002 0.000 0.197 416 K C 2.489 179.026 176.600 -0.105 0.000 1.041 416 K CA 0.720 56.918 56.287 -0.148 0.000 0.970 416 K CB 0.040 32.472 32.500 -0.112 0.000 0.773 416 K HN 0.264 nan 8.250 nan 0.000 0.479 417 S N 0.661 116.287 115.700 -0.124 0.000 2.400 417 S HA -0.087 4.384 4.470 0.002 0.000 0.232 417 S C 0.727 175.300 174.600 -0.045 0.000 1.025 417 S CA 0.628 58.779 58.200 -0.081 0.000 0.993 417 S CB 0.088 63.234 63.200 -0.091 0.000 0.808 417 S HN 0.032 nan 8.310 nan 0.000 0.478 418 V N 1.381 121.277 119.914 -0.030 0.000 2.680 418 V HA 0.415 4.536 4.120 0.002 0.000 0.309 418 V C -0.236 175.896 176.094 0.062 0.000 1.052 418 V CA -1.089 61.230 62.300 0.031 0.000 0.908 418 V CB 1.772 33.645 31.823 0.082 0.000 1.001 418 V HN 0.321 nan 8.190 nan 0.000 0.431 419 E N 2.119 122.371 120.200 0.086 0.000 2.351 419 E HA 0.397 4.749 4.350 0.002 0.000 0.266 419 E C 1.115 177.830 176.600 0.191 0.000 1.031 419 E CA 1.069 57.526 56.400 0.095 0.000 0.911 419 E CB 0.366 30.104 29.700 0.063 0.000 0.986 419 E HN 1.062 nan 8.360 nan 0.000 0.446 420 G N 4.160 113.025 108.800 0.109 0.000 2.194 420 G HA2 -0.313 3.648 3.960 0.002 0.000 0.236 420 G HA3 -0.313 3.648 3.960 0.002 0.000 0.236 420 G C 0.707 175.533 174.900 -0.123 0.000 0.987 420 G CA 0.380 45.531 45.100 0.085 0.000 0.635 420 G HN 0.621 nan 8.290 nan 0.000 0.520 421 M N 0.872 120.418 119.600 -0.089 0.000 2.514 421 M HA 0.206 4.688 4.480 0.002 0.000 0.258 421 M C 2.280 178.615 176.300 0.058 0.000 1.119 421 M CA 1.457 56.699 55.300 -0.096 0.000 1.111 421 M CB 0.122 32.733 32.600 0.018 0.000 1.390 421 M HN 0.172 nan 8.290 nan 0.000 0.475 422 V N 0.221 120.132 119.914 -0.005 0.000 2.453 422 V HA -0.175 3.946 4.120 0.002 0.000 0.247 422 V C 1.874 178.014 176.094 0.077 0.000 1.048 422 V CA 1.519 63.824 62.300 0.008 0.000 1.049 422 V CB -0.962 30.831 31.823 -0.049 0.000 0.672 422 V HN 0.390 nan 8.190 nan 0.000 0.457 423 E N 0.730 120.953 120.200 0.038 0.000 2.031 423 E HA -0.151 4.200 4.350 0.002 0.000 0.193 423 E C 2.172 178.800 176.600 0.048 0.000 0.994 423 E CA 1.290 57.711 56.400 0.034 0.000 0.800 423 E CB -0.482 29.229 29.700 0.017 0.000 0.752 423 E HN 0.375 nan 8.360 nan 0.000 0.447 424 I N 0.265 120.854 120.570 0.032 0.000 2.091 424 I HA -0.271 3.900 4.170 0.002 0.000 0.239 424 I C 2.216 178.367 176.117 0.056 0.000 1.061 424 I CA 1.421 62.729 61.300 0.013 0.000 1.317 424 I CB -1.159 36.822 38.000 -0.030 0.000 1.031 424 I HN 0.076 nan 8.210 nan 0.000 0.401 425 F N 1.695 121.628 119.950 -0.029 0.000 2.085 425 F HA -0.320 4.208 4.527 0.002 0.000 0.299 425 F C 2.436 178.219 175.800 -0.028 0.000 1.096 425 F CA 2.179 60.177 58.000 -0.004 0.000 1.227 425 F CB -0.327 38.683 39.000 0.017 0.000 0.983 425 F HN 0.206 nan 8.300 nan 0.000 0.482 426 D N -0.512 119.996 120.400 0.180 0.000 2.178 426 D HA -0.171 4.470 4.640 0.002 0.000 0.202 426 D C 2.349 178.656 176.300 0.012 0.000 0.974 426 D CA 1.287 55.336 54.000 0.081 0.000 0.841 426 D CB -0.285 40.548 40.800 0.055 0.000 0.953 426 D HN 0.324 nan 8.370 nan 0.000 0.478 427 M N -0.069 119.529 119.600 -0.003 0.000 2.099 427 M HA -0.084 4.398 4.480 0.002 0.000 0.262 427 M C 2.396 178.648 176.300 -0.080 0.000 1.067 427 M CA 0.977 56.255 55.300 -0.038 0.000 1.124 427 M CB -0.358 32.231 32.600 -0.017 0.000 1.353 427 M HN -0.011 nan 8.290 nan 0.000 0.410 428 L N 0.321 121.475 121.223 -0.114 0.000 2.012 428 L HA -0.227 4.114 4.340 0.002 0.000 0.210 428 L C 2.478 179.236 176.870 -0.187 0.000 1.073 428 L CA 1.218 55.944 54.840 -0.190 0.000 0.748 428 L CB -0.698 41.183 42.059 -0.296 0.000 0.891 428 L HN 0.307 nan 8.230 nan 0.000 0.431 429 L N -0.474 120.669 121.223 -0.134 0.000 1.989 429 L HA -0.255 4.086 4.340 0.002 0.000 0.211 429 L C 2.922 179.737 176.870 -0.092 0.000 1.071 429 L CA 1.354 56.136 54.840 -0.095 0.000 0.749 429 L CB -0.771 41.278 42.059 -0.017 0.000 0.890 429 L HN 0.276 nan 8.230 nan 0.000 0.431 430 A N -0.512 122.265 122.820 -0.072 0.000 1.903 430 A HA -0.271 4.051 4.320 0.002 0.000 0.219 430 A C 2.337 179.865 177.584 -0.094 0.000 1.191 430 A CA 2.692 54.691 52.037 -0.063 0.000 0.638 430 A CB -1.067 17.903 19.000 -0.051 0.000 0.823 430 A HN 0.452 nan 8.150 nan 0.000 0.451 431 T N -0.921 113.543 114.554 -0.150 0.000 2.777 431 T HA -0.105 4.247 4.350 0.002 0.000 0.266 431 T C 2.250 176.710 174.700 -0.399 0.000 1.040 431 T CA 1.545 63.481 62.100 -0.273 0.000 1.141 431 T CB -0.351 68.317 68.868 -0.333 0.000 0.868 431 T HN 0.511 nan 8.240 nan 0.000 0.444 432 S N 0.722 116.240 115.700 -0.303 0.000 2.383 432 S HA -0.140 4.332 4.470 0.002 0.000 0.229 432 S C 2.323 176.855 174.600 -0.114 0.000 1.030 432 S CA 1.557 59.617 58.200 -0.232 0.000 1.002 432 S CB -0.448 62.645 63.200 -0.178 0.000 0.829 432 S HN 0.442 nan 8.310 nan 0.000 0.467 433 S N 0.979 116.625 115.700 -0.090 0.000 2.345 433 S HA -0.046 4.425 4.470 0.002 0.000 0.220 433 S C 1.898 176.506 174.600 0.013 0.000 1.031 433 S CA 1.315 59.495 58.200 -0.035 0.000 0.996 433 S CB -0.459 62.722 63.200 -0.031 0.000 0.882 433 S HN 0.512 nan 8.310 nan 0.000 0.445 434 R N 1.163 121.668 120.500 0.009 0.000 2.103 434 R HA -0.066 4.275 4.340 0.002 0.000 0.242 434 R C 1.714 178.164 176.300 0.251 0.000 1.142 434 R CA 1.590 57.745 56.100 0.091 0.000 0.960 434 R CB -0.937 29.406 30.300 0.072 0.000 0.858 434 R HN 0.314 nan 8.270 nan 0.000 0.439 435 F N 0.462 120.430 119.950 0.031 0.000 2.146 435 F HA 0.020 4.548 4.527 0.001 0.000 0.298 435 F C 2.420 178.234 175.800 0.022 0.000 1.096 435 F CA 1.298 59.333 58.000 0.058 0.000 1.275 435 F CB -0.874 38.187 39.000 0.100 0.000 1.008 435 F HN 0.124 nan 8.300 nan 0.000 0.480 436 R N 0.122 120.728 120.500 0.178 0.000 2.075 436 R HA -0.185 4.157 4.340 0.002 0.000 0.232 436 R C 2.312 178.637 176.300 0.043 0.000 1.126 436 R CA 1.365 57.493 56.100 0.048 0.000 0.963 436 R CB -0.397 29.893 30.300 -0.018 0.000 0.858 436 R HN 0.254 nan 8.270 nan 0.000 0.435 437 M N -0.117 119.518 119.600 0.059 0.000 2.213 437 M HA -0.145 4.336 4.480 0.002 0.000 0.263 437 M C 1.553 177.884 176.300 0.051 0.000 1.062 437 M CA 1.599 56.925 55.300 0.043 0.000 1.105 437 M CB 0.149 32.776 32.600 0.044 0.000 1.385 437 M HN 0.193 nan 8.290 nan 0.000 0.417 438 M N -0.368 119.282 119.600 0.082 0.000 2.556 438 M HA 0.017 4.498 4.480 0.002 0.000 0.245 438 M C 0.415 176.741 176.300 0.044 0.000 1.128 438 M CA 0.116 55.454 55.300 0.064 0.000 1.069 438 M CB -0.138 32.511 32.600 0.081 0.000 1.469 438 M HN 0.314 nan 8.290 nan 0.000 0.494 439 N N 2.125 120.853 118.700 0.048 0.000 2.740 439 N HA -0.158 4.583 4.740 0.002 0.000 0.248 439 N C -0.767 174.774 175.510 0.050 0.000 1.062 439 N CA 0.209 53.279 53.050 0.034 0.000 0.704 439 N CB -1.018 37.480 38.487 0.018 0.000 0.968 439 N HN 0.284 nan 8.380 nan 0.000 0.547 440 L N 1.148 122.412 121.223 0.068 0.000 2.578 440 L HA 0.030 4.372 4.340 0.002 0.000 0.279 440 L C 0.710 177.696 176.870 0.194 0.000 1.227 440 L CA 0.817 55.692 54.840 0.059 0.000 0.900 440 L CB 0.555 42.575 42.059 -0.064 0.000 1.144 440 L HN 0.132 nan 8.230 nan 0.000 0.496 441 Q N 3.448 123.314 119.800 0.110 0.000 2.260 441 Q HA 0.266 4.607 4.340 0.002 0.000 0.238 441 Q C 1.034 177.090 176.000 0.093 0.000 0.948 441 Q CA 0.455 56.342 55.803 0.139 0.000 0.895 441 Q CB 1.055 29.826 28.738 0.055 0.000 1.218 441 Q HN 0.882 nan 8.270 nan 0.000 0.470 442 G N 1.024 109.898 108.800 0.124 0.000 2.422 442 G HA2 -0.236 3.725 3.960 0.002 0.000 0.218 442 G HA3 -0.236 3.725 3.960 0.002 0.000 0.218 442 G C 0.945 175.791 174.900 -0.091 0.000 1.140 442 G CA 0.574 45.608 45.100 -0.111 0.000 0.775 442 G HN 0.511 nan 8.290 nan 0.000 0.545 443 E N 0.894 121.082 120.200 -0.021 0.000 2.106 443 E HA -0.038 4.313 4.350 0.002 0.000 0.192 443 E C 2.389 178.954 176.600 -0.058 0.000 0.984 443 E CA 1.101 57.489 56.400 -0.021 0.000 0.806 443 E CB -0.160 29.545 29.700 0.008 0.000 0.750 443 E HN 0.588 nan 8.360 nan 0.000 0.458 444 E N -0.243 119.917 120.200 -0.066 0.000 2.106 444 E HA -0.149 4.202 4.350 0.002 0.000 0.192 444 E C 1.797 178.300 176.600 -0.162 0.000 0.984 444 E CA 0.670 57.013 56.400 -0.094 0.000 0.806 444 E CB -0.225 29.424 29.700 -0.085 0.000 0.750 444 E HN 0.229 nan 8.360 nan 0.000 0.458 445 F N 2.368 122.080 119.950 -0.397 0.000 2.026 445 F HA -0.267 4.261 4.527 0.002 0.000 0.296 445 F C 2.356 177.941 175.800 -0.359 0.000 1.133 445 F CA 1.810 59.484 58.000 -0.544 0.000 1.188 445 F CB -0.779 37.520 39.000 -1.168 0.000 0.968 445 F HN -0.088 nan 8.300 nan 0.000 0.476 446 V N -0.761 118.833 119.914 -0.533 0.000 2.380 446 V HA -0.347 3.775 4.120 0.002 0.000 0.251 446 V C 2.415 178.337 176.094 -0.286 0.000 1.063 446 V CA 1.917 63.948 62.300 -0.447 0.000 1.055 446 V CB -2.123 29.626 31.823 -0.124 0.000 0.657 446 V HN 0.609 nan 8.190 nan 0.000 0.455 447 C N 0.167 119.342 119.300 -0.208 0.000 2.436 447 C HA -0.038 4.423 4.460 0.002 0.000 0.277 447 C C 2.768 177.669 174.990 -0.149 0.000 1.241 447 C CA 1.474 60.414 59.018 -0.131 0.000 1.721 447 C CB -1.254 26.432 27.740 -0.091 0.000 2.043 447 C HN 0.640 nan 8.230 nan 0.000 0.472 448 L N 0.557 121.657 121.223 -0.205 0.000 2.042 448 L HA -0.222 4.119 4.340 0.002 0.000 0.210 448 L C 2.748 179.511 176.870 -0.178 0.000 1.076 448 L CA 1.628 56.366 54.840 -0.170 0.000 0.749 448 L CB -0.723 41.232 42.059 -0.173 0.000 0.893 448 L HN 0.397 nan 8.230 nan 0.000 0.432 449 K N -0.210 119.981 120.400 -0.348 0.000 2.032 449 K HA -0.181 4.140 4.320 0.002 0.000 0.209 449 K C 2.200 178.819 176.600 0.031 0.000 1.048 449 K CA 1.940 58.055 56.287 -0.287 0.000 0.927 449 K CB -0.032 32.103 32.500 -0.608 0.000 0.712 449 K HN 0.231 nan 8.250 nan 0.000 0.441 450 S N 0.968 116.709 115.700 0.069 0.000 2.423 450 S HA -0.030 4.441 4.470 0.002 0.000 0.231 450 S C 1.862 176.468 174.600 0.010 0.000 1.014 450 S CA 0.742 58.986 58.200 0.073 0.000 0.965 450 S CB -0.089 63.100 63.200 -0.019 0.000 0.785 450 S HN 0.269 nan 8.310 nan 0.000 0.495 451 I N 1.021 121.584 120.570 -0.011 0.000 2.439 451 I HA -0.123 4.048 4.170 0.002 0.000 0.251 451 I C 1.965 178.090 176.117 0.012 0.000 1.139 451 I CA 0.973 62.271 61.300 -0.003 0.000 1.438 451 I CB -0.311 37.680 38.000 -0.015 0.000 1.085 451 I HN 0.262 nan 8.210 nan 0.000 0.427 452 I N 0.312 120.889 120.570 0.010 0.000 2.142 452 I HA -0.319 3.852 4.170 0.002 0.000 0.240 452 I C 2.555 178.694 176.117 0.037 0.000 1.078 452 I CA 1.208 62.516 61.300 0.014 0.000 1.343 452 I CB -0.245 37.755 38.000 0.000 0.000 1.046 452 I HN 0.208 nan 8.210 nan 0.000 0.405 453 L N 0.947 122.213 121.223 0.072 0.000 1.978 453 L HA -0.257 4.084 4.340 0.002 0.000 0.218 453 L C 2.280 179.195 176.870 0.075 0.000 1.075 453 L CA 2.104 56.985 54.840 0.068 0.000 0.767 453 L CB -0.614 41.441 42.059 -0.005 0.000 0.890 453 L HN 0.149 nan 8.230 nan 0.000 0.434 454 L N -0.633 120.632 121.223 0.070 0.000 2.217 454 L HA -0.135 4.207 4.340 0.002 0.000 0.211 454 L C 2.299 179.222 176.870 0.089 0.000 1.107 454 L CA 1.454 56.359 54.840 0.107 0.000 0.783 454 L CB -0.725 41.383 42.059 0.082 0.000 0.919 454 L HN 0.543 nan 8.230 nan 0.000 0.442 455 N N -0.689 118.051 118.700 0.067 0.000 2.392 455 N HA -0.064 4.677 4.740 0.002 0.000 0.177 455 N C 1.681 177.208 175.510 0.027 0.000 1.066 455 N CA 0.315 53.407 53.050 0.071 0.000 0.895 455 N CB 0.398 38.914 38.487 0.048 0.000 0.988 455 N HN 0.143 nan 8.380 nan 0.000 0.457 456 S N -0.043 115.661 115.700 0.007 0.000 2.349 456 S HA -0.063 4.409 4.470 0.002 0.000 0.216 456 S C 1.668 176.246 174.600 -0.037 0.000 1.033 456 S CA 1.537 59.722 58.200 -0.026 0.000 1.021 456 S CB -0.580 62.602 63.200 -0.030 0.000 0.968 456 S HN 0.564 nan 8.310 nan 0.000 0.426 457 G N 0.264 109.029 108.800 -0.058 0.000 3.042 457 G HA2 0.094 4.055 3.960 0.002 0.000 0.212 457 G HA3 0.094 4.055 3.960 0.002 0.000 0.212 457 G C 1.128 175.894 174.900 -0.223 0.000 1.166 457 G CA 0.149 45.206 45.100 -0.071 0.000 0.767 457 G HN 0.377 nan 8.290 nan 0.000 0.546 458 V N -0.053 119.732 119.914 -0.214 0.000 2.568 458 V HA -0.116 4.006 4.120 0.002 0.000 0.253 458 V C 1.373 177.421 176.094 -0.076 0.000 1.072 458 V CA 1.261 63.372 62.300 -0.315 0.000 1.084 458 V CB -0.392 31.475 31.823 0.073 0.000 0.676 458 V HN 0.471 nan 8.190 nan 0.000 0.469 459 Y N 0.480 120.704 120.300 -0.127 0.000 2.683 459 Y HA 0.323 4.874 4.550 0.002 0.000 0.297 459 Y C 1.455 177.354 175.900 -0.002 0.000 1.147 459 Y CA 0.266 58.358 58.100 -0.014 0.000 1.274 459 Y CB -0.049 38.427 38.460 0.026 0.000 1.143 459 Y HN 0.460 nan 8.280 nan 0.000 0.527 460 T N -4.125 110.479 114.554 0.084 0.000 3.399 460 T HA 0.282 4.633 4.350 0.002 0.000 0.305 460 T C -0.022 174.729 174.700 0.084 0.000 0.983 460 T CA -0.189 61.996 62.100 0.143 0.000 0.967 460 T CB -0.716 68.283 68.868 0.218 0.000 1.186 460 T HN -0.183 nan 8.240 nan 0.000 0.504 465 T N 0.013 114.546 114.554 -0.035 0.000 2.667 465 T HA 0.434 4.785 4.350 0.002 0.000 0.305 465 T C 1.595 176.266 174.700 -0.048 0.000 1.022 465 T CA -0.502 61.571 62.100 -0.045 0.000 0.995 465 T CB 0.197 69.026 68.868 -0.064 0.000 1.026 465 T HN 0.219 nan 8.240 nan 0.000 0.527 466 L N -0.183 121.011 121.223 -0.049 0.000 2.109 466 L HA 0.036 4.377 4.340 0.002 0.000 0.207 466 L C 2.880 179.712 176.870 -0.063 0.000 1.086 466 L CA 1.201 56.013 54.840 -0.047 0.000 0.760 466 L CB -0.600 41.434 42.059 -0.041 0.000 0.910 466 L HN 0.687 nan 8.230 nan 0.000 0.437 467 K N 0.358 120.710 120.400 -0.080 0.000 2.113 467 K HA -0.201 4.121 4.320 0.002 0.000 0.208 467 K C 2.263 178.783 176.600 -0.132 0.000 1.047 467 K CA 1.741 57.964 56.287 -0.106 0.000 0.928 467 K CB -0.465 31.963 32.500 -0.120 0.000 0.716 467 K HN 0.172 nan 8.250 nan 0.000 0.446 468 S N 0.128 115.752 115.700 -0.127 0.000 2.414 468 S HA -0.221 4.250 4.470 0.002 0.000 0.225 468 S C 1.840 176.380 174.600 -0.100 0.000 1.041 468 S CA 1.972 60.089 58.200 -0.139 0.000 1.114 468 S CB -0.713 62.443 63.200 -0.073 0.000 1.064 468 S HN 0.372 nan 8.310 nan 0.000 0.420 469 L N 0.808 121.997 121.223 -0.056 0.000 2.017 469 L HA -0.274 4.067 4.340 0.002 0.000 0.234 469 L C 2.837 179.688 176.870 -0.032 0.000 1.097 469 L CA 2.367 57.189 54.840 -0.030 0.000 0.816 469 L CB -1.210 40.836 42.059 -0.021 0.000 0.914 469 L HN 0.377 nan 8.230 nan 0.000 0.444 470 E N -0.144 120.029 120.200 -0.044 0.000 2.108 470 E HA -0.240 4.111 4.350 0.002 0.000 0.203 470 E C 2.123 178.701 176.600 -0.037 0.000 1.022 470 E CA 1.604 57.980 56.400 -0.040 0.000 0.823 470 E CB -0.138 29.526 29.700 -0.060 0.000 0.744 470 E HN 0.428 nan 8.360 nan 0.000 0.456 471 E N 0.346 120.496 120.200 -0.084 0.000 2.023 471 E HA -0.199 4.153 4.350 0.002 0.000 0.196 471 E C 2.085 178.670 176.600 -0.024 0.000 1.003 471 E CA 1.174 57.520 56.400 -0.091 0.000 0.809 471 E CB -0.318 29.229 29.700 -0.255 0.000 0.755 471 E HN 0.294 nan 8.360 nan 0.000 0.449 472 K N 0.664 121.037 120.400 -0.045 0.000 2.113 472 K HA -0.212 4.110 4.320 0.002 0.000 0.208 472 K C 1.969 178.488 176.600 -0.134 0.000 1.047 472 K CA 1.615 57.846 56.287 -0.093 0.000 0.928 472 K CB -0.194 32.284 32.500 -0.037 0.000 0.716 472 K HN 0.084 nan 8.250 nan 0.000 0.446 473 D N 0.114 120.521 120.400 0.011 0.000 2.117 473 D HA -0.194 4.448 4.640 0.002 0.000 0.198 473 D C 1.929 178.276 176.300 0.077 0.000 0.982 473 D CA 1.229 55.275 54.000 0.076 0.000 0.828 473 D CB 0.040 40.882 40.800 0.071 0.000 0.967 473 D HN 0.252 nan 8.370 nan 0.000 0.464 474 H N -0.046 119.009 119.070 -0.025 0.000 2.353 474 H HA -0.041 4.516 4.556 0.003 0.000 0.300 474 H C 2.005 177.328 175.328 -0.008 0.000 1.090 474 H CA 1.848 57.886 56.048 -0.017 0.000 1.327 474 H CB -0.343 29.397 29.762 -0.036 0.000 1.383 474 H HN 0.234 nan 8.280 nan 0.000 0.508 475 I N -0.186 120.316 120.570 -0.114 0.000 2.179 475 I HA -0.296 3.876 4.170 0.002 0.000 0.242 475 I C 2.111 178.160 176.117 -0.113 0.000 1.088 475 I CA 1.384 62.590 61.300 -0.158 0.000 1.357 475 I CB -0.430 37.516 38.000 -0.091 0.000 1.051 475 I HN 0.416 nan 8.210 nan 0.000 0.409 476 H N 1.067 120.147 119.070 0.017 0.000 2.491 476 H HA -0.025 4.533 4.556 0.003 0.000 0.290 476 H C 2.278 177.598 175.328 -0.013 0.000 1.050 476 H CA 0.956 57.017 56.048 0.021 0.000 1.309 476 H CB -0.171 29.613 29.762 0.037 0.000 1.392 476 H HN 0.375 nan 8.280 nan 0.000 0.554 477 R N -0.222 120.307 120.500 0.048 0.000 2.100 477 R HA 0.006 4.348 4.340 0.002 0.000 0.220 477 R C 2.322 178.590 176.300 -0.052 0.000 1.091 477 R CA 0.714 56.816 56.100 0.003 0.000 0.986 477 R CB 0.072 30.371 30.300 -0.002 0.000 0.888 477 R HN 0.058 nan 8.270 nan 0.000 0.444 478 V N 1.698 121.526 119.914 -0.143 0.000 2.323 478 V HA -0.194 3.928 4.120 0.002 0.000 0.244 478 V C 2.339 178.402 176.094 -0.052 0.000 1.041 478 V CA 1.516 63.733 62.300 -0.138 0.000 1.025 478 V CB -0.463 31.226 31.823 -0.223 0.000 0.656 478 V HN 0.226 nan 8.190 nan 0.000 0.451 479 L N -0.052 121.164 121.223 -0.012 0.000 2.013 479 L HA -0.242 4.100 4.340 0.002 0.000 0.212 479 L C 2.409 179.294 176.870 0.025 0.000 1.073 479 L CA 1.835 56.693 54.840 0.030 0.000 0.753 479 L CB -0.771 41.349 42.059 0.102 0.000 0.890 479 L HN 0.322 nan 8.230 nan 0.000 0.432 480 D N -0.324 120.096 120.400 0.033 0.000 2.218 480 D HA -0.188 4.454 4.640 0.002 0.000 0.204 480 D C 2.128 178.432 176.300 0.007 0.000 0.976 480 D CA 1.023 55.036 54.000 0.022 0.000 0.853 480 D CB 0.045 40.861 40.800 0.026 0.000 0.939 480 D HN 0.089 nan 8.370 nan 0.000 0.481 481 K N 0.356 120.753 120.400 -0.006 0.000 2.103 481 K HA 0.061 4.382 4.320 0.002 0.000 0.204 481 K C 1.986 178.576 176.600 -0.016 0.000 1.052 481 K CA 0.543 56.821 56.287 -0.015 0.000 0.945 481 K CB -0.108 32.376 32.500 -0.028 0.000 0.722 481 K HN 0.115 nan 8.250 nan 0.000 0.443 482 I N -0.022 120.539 120.570 -0.016 0.000 2.286 482 I HA -0.213 3.958 4.170 0.002 0.000 0.245 482 I C 1.718 177.832 176.117 -0.006 0.000 1.104 482 I CA 1.183 62.473 61.300 -0.017 0.000 1.397 482 I CB -0.478 37.508 38.000 -0.023 0.000 1.072 482 I HN 0.141 nan 8.210 nan 0.000 0.417 483 T N 0.500 115.055 114.554 0.002 0.000 2.699 483 T HA -0.203 4.148 4.350 0.002 0.000 0.268 483 T C 1.471 176.181 174.700 0.017 0.000 1.036 483 T CA 1.686 63.791 62.100 0.008 0.000 1.147 483 T CB -0.328 68.548 68.868 0.013 0.000 0.862 483 T HN 0.325 nan 8.240 nan 0.000 0.446 484 D N 0.931 121.340 120.400 0.015 0.000 2.078 484 D HA -0.072 4.569 4.640 0.002 0.000 0.193 484 D C 2.422 178.746 176.300 0.041 0.000 0.990 484 D CA 1.439 55.453 54.000 0.024 0.000 0.827 484 D CB -0.867 39.938 40.800 0.008 0.000 0.975 484 D HN 0.307 nan 8.370 nan 0.000 0.451 485 T N 1.873 116.438 114.554 0.018 0.000 2.649 485 T HA -0.193 4.158 4.350 0.002 0.000 0.268 485 T C 2.219 176.966 174.700 0.078 0.000 1.036 485 T CA 0.838 62.958 62.100 0.033 0.000 1.157 485 T CB -0.502 68.365 68.868 -0.001 0.000 0.861 485 T HN 0.122 nan 8.240 nan 0.000 0.445 486 L N 0.169 121.415 121.223 0.037 0.000 1.989 486 L HA -0.116 4.225 4.340 0.002 0.000 0.211 486 L C 2.596 179.488 176.870 0.037 0.000 1.071 486 L CA 1.147 56.002 54.840 0.024 0.000 0.749 486 L CB -0.551 41.508 42.059 0.001 0.000 0.890 486 L HN 0.243 nan 8.230 nan 0.000 0.431 487 I N -0.497 120.100 120.570 0.044 0.000 2.151 487 I HA -0.401 3.771 4.170 0.002 0.000 0.243 487 I C 2.574 178.721 176.117 0.050 0.000 1.080 487 I CA 1.787 63.111 61.300 0.040 0.000 1.339 487 I CB -1.565 36.463 38.000 0.047 0.000 1.039 487 I HN 0.492 nan 8.210 nan 0.000 0.409 488 H N 1.430 120.494 119.070 -0.009 0.000 2.353 488 H HA -0.182 4.375 4.556 0.002 0.000 0.298 488 H C 2.354 177.676 175.328 -0.011 0.000 1.103 488 H CA 1.701 57.743 56.048 -0.009 0.000 1.293 488 H CB -0.096 29.662 29.762 -0.008 0.000 1.372 488 H HN 0.273 nan 8.280 nan 0.000 0.501 489 L N 0.035 121.258 121.223 -0.001 0.000 2.131 489 L HA -0.209 4.132 4.340 0.002 0.000 0.210 489 L C 2.864 179.676 176.870 -0.096 0.000 1.092 489 L CA 1.170 55.974 54.840 -0.060 0.000 0.759 489 L CB -0.244 41.823 42.059 0.013 0.000 0.903 489 L HN 0.339 nan 8.230 nan 0.000 0.435 490 M N -1.351 118.207 119.600 -0.069 0.000 2.334 490 M HA -0.031 4.450 4.480 0.002 0.000 0.266 490 M C 2.450 178.699 176.300 -0.085 0.000 1.082 490 M CA 1.240 56.502 55.300 -0.062 0.000 1.141 490 M CB -0.317 32.261 32.600 -0.037 0.000 1.380 490 M HN 0.232 nan 8.290 nan 0.000 0.440 491 A N 0.723 123.477 122.820 -0.110 0.000 1.930 491 A HA -0.117 4.204 4.320 0.002 0.000 0.217 491 A C 2.168 179.667 177.584 -0.142 0.000 1.175 491 A CA 1.421 53.391 52.037 -0.112 0.000 0.627 491 A CB -0.409 18.531 19.000 -0.100 0.000 0.815 491 A HN 0.349 nan 8.150 nan 0.000 0.443 492 K N -0.426 119.839 120.400 -0.225 0.000 2.148 492 K HA -0.003 4.319 4.320 0.002 0.000 0.204 492 K C 1.993 178.526 176.600 -0.110 0.000 1.050 492 K CA 0.966 57.135 56.287 -0.197 0.000 0.942 492 K CB -0.226 32.105 32.500 -0.281 0.000 0.724 492 K HN 0.432 nan 8.250 nan 0.000 0.446 493 A N 0.265 123.029 122.820 -0.094 0.000 2.209 493 A HA 0.087 4.409 4.320 0.002 0.000 0.212 493 A C 1.378 178.933 177.584 -0.048 0.000 1.158 493 A CA 1.220 53.223 52.037 -0.057 0.000 0.742 493 A CB -0.279 18.694 19.000 -0.045 0.000 0.790 493 A HN 0.451 nan 8.150 nan 0.000 0.472 494 G N -1.780 106.987 108.800 -0.055 0.000 2.179 494 G HA2 -0.179 3.782 3.960 0.002 0.000 0.220 494 G HA3 -0.179 3.782 3.960 0.002 0.000 0.220 494 G C 0.095 174.969 174.900 -0.043 0.000 0.990 494 G CA 0.027 45.100 45.100 -0.044 0.000 0.646 494 G HN 0.403 nan 8.290 nan 0.000 0.517 495 L N 2.160 123.354 121.223 -0.049 0.000 2.439 495 L HA 0.482 4.823 4.340 0.002 0.000 0.269 495 L C 1.761 178.595 176.870 -0.061 0.000 1.179 495 L CA 0.131 54.942 54.840 -0.050 0.000 0.828 495 L CB 0.598 42.627 42.059 -0.050 0.000 1.106 495 L HN 0.420 nan 8.230 nan 0.000 0.467 496 T N -0.845 113.670 114.554 -0.065 0.000 2.698 496 T HA 0.183 4.534 4.350 0.002 0.000 0.295 496 T C 1.289 175.917 174.700 -0.120 0.000 1.007 496 T CA -0.537 61.516 62.100 -0.078 0.000 0.980 496 T CB 0.667 69.493 68.868 -0.070 0.000 1.036 496 T HN 0.482 nan 8.240 nan 0.000 0.526 497 L N 0.212 121.352 121.223 -0.138 0.000 2.017 497 L HA -0.119 4.223 4.340 0.002 0.000 0.208 497 L C 3.271 179.870 176.870 -0.451 0.000 1.073 497 L CA 1.857 56.573 54.840 -0.208 0.000 0.745 497 L CB -0.614 41.355 42.059 -0.151 0.000 0.894 497 L HN 0.865 nan 8.230 nan 0.000 0.432 498 Q N -0.238 119.307 119.800 -0.424 0.000 2.124 498 Q HA -0.256 4.085 4.340 0.002 0.000 0.202 498 Q C 2.126 177.909 176.000 -0.362 0.000 0.977 498 Q CA 1.569 57.020 55.803 -0.587 0.000 0.850 498 Q CB 0.064 28.710 28.738 -0.154 0.000 0.901 498 Q HN 0.576 nan 8.270 nan 0.000 0.429 499 Q N -0.277 119.409 119.800 -0.189 0.000 2.119 499 Q HA -0.176 4.166 4.340 0.002 0.000 0.201 499 Q C 2.093 178.050 176.000 -0.072 0.000 0.972 499 Q CA 1.190 56.943 55.803 -0.082 0.000 0.847 499 Q CB 0.013 28.715 28.738 -0.060 0.000 0.903 499 Q HN 0.493 nan 8.270 nan 0.000 0.433 500 Q N 0.047 119.771 119.800 -0.127 0.000 2.050 500 Q HA -0.187 4.155 4.340 0.002 0.000 0.202 500 Q C 1.965 177.974 176.000 0.015 0.000 0.980 500 Q CA 1.680 57.442 55.803 -0.068 0.000 0.840 500 Q CB -0.124 28.564 28.738 -0.083 0.000 0.898 500 Q HN 0.734 nan 8.270 nan 0.000 0.424 501 H N -1.617 117.449 119.070 -0.008 0.000 2.535 501 H HA 0.110 4.669 4.556 0.005 0.000 0.273 501 H C 1.524 176.847 175.328 -0.009 0.000 0.983 501 H CA 0.068 56.112 56.048 -0.008 0.000 1.238 501 H CB 0.208 29.967 29.762 -0.006 0.000 1.412 501 H HN 0.251 nan 8.280 nan 0.000 0.562 502 Q N 1.075 121.064 119.800 0.314 0.000 2.096 502 Q HA -0.047 4.295 4.340 0.002 0.000 0.197 502 Q C 2.431 178.477 176.000 0.077 0.000 0.964 502 Q CA 0.689 56.596 55.803 0.174 0.000 0.838 502 Q CB 0.096 28.918 28.738 0.140 0.000 0.906 502 Q HN 0.400 nan 8.270 nan 0.000 0.444 503 R N 0.640 121.173 120.500 0.056 0.000 2.148 503 R HA -0.138 4.204 4.340 0.002 0.000 0.227 503 R C 2.155 178.467 176.300 0.020 0.000 1.103 503 R CA 0.662 56.778 56.100 0.026 0.000 0.983 503 R CB -0.072 30.235 30.300 0.010 0.000 0.874 503 R HN 0.189 nan 8.270 nan 0.000 0.451 504 L N 0.534 121.778 121.223 0.035 0.000 2.027 504 L HA 0.017 4.359 4.340 0.002 0.000 0.206 504 L C 2.238 179.114 176.870 0.010 0.000 1.074 504 L CA 2.114 56.968 54.840 0.023 0.000 0.745 504 L CB -0.636 41.449 42.059 0.043 0.000 0.898 504 L HN 0.184 nan 8.230 nan 0.000 0.433 505 A N -1.038 121.791 122.820 0.014 0.000 1.933 505 A HA -0.244 4.077 4.320 0.002 0.000 0.218 505 A C 2.171 179.747 177.584 -0.015 0.000 1.175 505 A CA 1.791 53.823 52.037 -0.009 0.000 0.628 505 A CB -0.563 18.427 19.000 -0.018 0.000 0.814 505 A HN 0.664 nan 8.150 nan 0.000 0.444 506 Q N -0.361 119.438 119.800 -0.002 0.000 2.050 506 Q HA -0.084 4.257 4.340 0.002 0.000 0.202 506 Q C 2.099 178.097 176.000 -0.003 0.000 0.980 506 Q CA 1.550 57.351 55.803 -0.003 0.000 0.840 506 Q CB -0.340 28.407 28.738 0.015 0.000 0.898 506 Q HN 0.665 nan 8.270 nan 0.000 0.424 507 L N 0.236 121.459 121.223 -0.001 0.000 2.017 507 L HA -0.193 4.148 4.340 0.002 0.000 0.208 507 L C 2.252 179.119 176.870 -0.005 0.000 1.073 507 L CA 0.989 55.828 54.840 -0.003 0.000 0.745 507 L CB -0.379 41.657 42.059 -0.037 0.000 0.894 507 L HN 0.277 nan 8.230 nan 0.000 0.432 508 L N -0.622 120.589 121.223 -0.019 0.000 2.275 508 L HA -0.183 4.158 4.340 0.002 0.000 0.215 508 L C 2.307 179.150 176.870 -0.046 0.000 1.119 508 L CA 0.755 55.580 54.840 -0.026 0.000 0.790 508 L CB -0.267 41.777 42.059 -0.025 0.000 0.919 508 L HN 0.320 nan 8.230 nan 0.000 0.443 509 L N -0.654 120.529 121.223 -0.067 0.000 2.395 509 L HA -0.082 4.259 4.340 0.002 0.000 0.218 509 L C 2.263 178.983 176.870 -0.249 0.000 1.130 509 L CA 0.602 55.364 54.840 -0.129 0.000 0.826 509 L CB -0.028 41.957 42.059 -0.124 0.000 0.941 509 L HN 0.237 nan 8.230 nan 0.000 0.451 510 I N -0.383 120.097 120.570 -0.150 0.000 2.546 510 I HA -0.243 3.929 4.170 0.002 0.000 0.255 510 I C 2.150 178.246 176.117 -0.035 0.000 1.163 510 I CA 0.903 62.123 61.300 -0.134 0.000 1.457 510 I CB -0.029 38.061 38.000 0.149 0.000 1.092 510 I HN 0.249 nan 8.210 nan 0.000 0.434 511 L N -0.253 120.969 121.223 -0.001 0.000 2.201 511 L HA -0.179 4.162 4.340 0.002 0.000 0.212 511 L C 2.663 179.542 176.870 0.016 0.000 1.105 511 L CA 1.037 55.891 54.840 0.023 0.000 0.775 511 L CB -0.667 41.396 42.059 0.005 0.000 0.913 511 L HN 0.231 nan 8.230 nan 0.000 0.440 512 S N -0.839 114.853 115.700 -0.015 0.000 2.399 512 S HA -0.185 4.286 4.470 0.002 0.000 0.231 512 S C 1.981 176.691 174.600 0.184 0.000 1.022 512 S CA 1.061 59.288 58.200 0.045 0.000 0.983 512 S CB -0.176 63.036 63.200 0.021 0.000 0.803 512 S HN 0.472 nan 8.310 nan 0.000 0.480 513 H N 1.204 120.282 119.070 0.012 0.000 2.363 513 H HA 0.196 4.752 4.556 -0.000 0.000 0.301 513 H C 2.021 177.368 175.328 0.032 0.000 1.074 513 H CA 1.210 57.267 56.048 0.015 0.000 1.354 513 H CB -0.631 29.120 29.762 -0.019 0.000 1.397 513 H HN 0.414 nan 8.280 nan 0.000 0.516 514 I N 0.551 121.204 120.570 0.137 0.000 2.567 514 I HA -0.233 3.938 4.170 0.002 0.000 0.257 514 I C 2.516 178.643 176.117 0.017 0.000 1.184 514 I CA 0.925 62.255 61.300 0.049 0.000 1.451 514 I CB -0.062 37.960 38.000 0.036 0.000 1.089 514 I HN 0.066 nan 8.210 nan 0.000 0.441 515 R N 0.711 121.236 120.500 0.042 0.000 2.062 515 R HA -0.189 4.152 4.340 0.002 0.000 0.226 515 R C 2.360 178.664 176.300 0.007 0.000 1.125 515 R CA 1.717 57.818 56.100 0.002 0.000 0.966 515 R CB -0.777 29.530 30.300 0.012 0.000 0.861 515 R HN 0.348 nan 8.270 nan 0.000 0.433 516 H N -0.240 118.819 119.070 -0.019 0.000 2.352 516 H HA -0.060 4.497 4.556 0.002 0.000 0.299 516 H C 1.795 177.092 175.328 -0.051 0.000 1.097 516 H CA 2.639 58.667 56.048 -0.034 0.000 1.311 516 H CB -0.045 29.695 29.762 -0.036 0.000 1.377 516 H HN 0.180 nan 8.280 nan 0.000 0.504 517 M N -1.041 118.551 119.600 -0.013 0.000 2.117 517 M HA -0.172 4.310 4.480 0.002 0.000 0.262 517 M C 2.639 178.856 176.300 -0.138 0.000 1.065 517 M CA 1.584 56.839 55.300 -0.076 0.000 1.114 517 M CB -0.237 32.339 32.600 -0.040 0.000 1.361 517 M HN 0.318 nan 8.290 nan 0.000 0.408 518 S N 0.697 116.310 115.700 -0.144 0.000 2.382 518 S HA -0.140 4.331 4.470 0.002 0.000 0.228 518 S C 1.629 176.116 174.600 -0.188 0.000 1.027 518 S CA 1.427 59.507 58.200 -0.201 0.000 0.991 518 S CB -0.285 62.777 63.200 -0.229 0.000 0.823 518 S HN 0.441 nan 8.310 nan 0.000 0.469 519 N N 1.432 120.022 118.700 -0.184 0.000 2.084 519 N HA -0.041 4.701 4.740 0.002 0.000 0.190 519 N C 1.683 177.098 175.510 -0.159 0.000 1.030 519 N CA 1.086 54.033 53.050 -0.172 0.000 0.849 519 N CB -0.327 38.041 38.487 -0.198 0.000 1.012 519 N HN 0.368 nan 8.380 nan 0.000 0.423 520 K N 0.618 120.886 120.400 -0.220 0.000 2.097 520 K HA 0.011 4.332 4.320 0.002 0.000 0.205 520 K C 2.059 178.633 176.600 -0.042 0.000 1.050 520 K CA 0.886 57.088 56.287 -0.142 0.000 0.938 520 K CB -0.980 31.413 32.500 -0.178 0.000 0.718 520 K HN 0.253 nan 8.250 nan 0.000 0.442 521 G N 0.935 109.697 108.800 -0.063 0.000 2.448 521 G HA2 -0.224 3.738 3.960 0.002 0.000 0.219 521 G HA3 -0.224 3.738 3.960 0.002 0.000 0.219 521 G C 1.545 176.491 174.900 0.076 0.000 1.127 521 G CA 0.603 45.703 45.100 -0.001 0.000 0.766 521 G HN 0.208 nan 8.290 nan 0.000 0.552 522 M N -0.224 119.392 119.600 0.026 0.000 2.394 522 M HA 0.112 4.593 4.480 0.002 0.000 0.266 522 M C 2.369 178.751 176.300 0.136 0.000 1.098 522 M CA 0.669 56.022 55.300 0.088 0.000 1.149 522 M CB -0.042 32.578 32.600 0.034 0.000 1.369 522 M HN 0.250 nan 8.290 nan 0.000 0.450 523 E N -0.212 120.048 120.200 0.101 0.000 2.077 523 E HA -0.237 4.114 4.350 0.002 0.000 0.193 523 E C 1.973 178.699 176.600 0.210 0.000 0.989 523 E CA 1.073 57.554 56.400 0.136 0.000 0.800 523 E CB -0.311 29.438 29.700 0.082 0.000 0.746 523 E HN 0.550 nan 8.360 nan 0.000 0.452 524 H N 0.873 119.996 119.070 0.087 0.000 2.293 524 H HA -0.139 4.418 4.556 0.002 0.000 0.300 524 H C 2.333 177.721 175.328 0.099 0.000 1.082 524 H CA 1.336 57.433 56.048 0.081 0.000 1.308 524 H CB -0.026 29.773 29.762 0.062 0.000 1.375 524 H HN 0.124 nan 8.280 nan 0.000 0.495 525 L N 0.896 122.215 121.223 0.160 0.000 2.079 525 L HA -0.228 4.114 4.340 0.002 0.000 0.210 525 L C 2.277 179.200 176.870 0.088 0.000 1.081 525 L CA 1.762 56.668 54.840 0.109 0.000 0.752 525 L CB -1.230 40.961 42.059 0.219 0.000 0.896 525 L HN 0.336 nan 8.230 nan 0.000 0.433 526 Y N -1.510 118.802 120.300 0.020 0.000 2.571 526 Y HA -0.057 4.495 4.550 0.004 0.000 0.294 526 Y C 2.539 178.427 175.900 -0.021 0.000 1.141 526 Y CA 1.192 59.299 58.100 0.011 0.000 1.308 526 Y CB -0.006 38.471 38.460 0.029 0.000 1.002 526 Y HN 0.298 nan 8.280 nan 0.000 0.551 527 S N -0.641 115.020 115.700 -0.066 0.000 2.456 527 S HA 0.142 4.614 4.470 0.002 0.000 0.224 527 S C 0.909 175.391 174.600 -0.196 0.000 1.035 527 S CA -0.103 58.013 58.200 -0.141 0.000 0.940 527 S CB -0.100 63.065 63.200 -0.057 0.000 0.799 527 S HN 0.178 nan 8.310 nan 0.000 0.508 528 M N 0.000 119.462 119.600 -0.230 0.000 2.572 528 M HA 0.000 4.481 4.480 0.002 0.000 0.227 528 M CA 0.000 55.180 55.300 -0.200 0.000 0.988 528 M CB 0.000 32.465 32.600 -0.225 0.000 1.302 528 M HN 0.000 nan 8.290 nan 0.000 0.411