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 1ocy_1_A DATA FIRST_RESID 330 DATA SEQUENCE RVVTQNEIDR TIPVGAIMMW AADSLPSDAW RFCHGGTVSA SDCPLYASRI DATA SEQUENCE GTRYGGSSSN PGLPDMRGLF VRGSGRGSHL TNPNVNGNDQ FGKPRLGVGC DATA SEQUENCE TGGYVGEVQK QQMSYHKHAG GFGEYDDSGA FGNTRRSNFV GTRKGLDWDN DATA SEQUENCE RSYFTNDGYE IDPASQRNSR YTLNRPELIG NETRPWNISL NYIIKVKE 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 330 R HA 0.000 nan 4.340 nan 0.000 0.208 330 R C 0.000 176.304 176.300 0.007 0.000 0.893 330 R CA 0.000 56.104 56.100 0.006 0.000 0.921 330 R CB 0.000 30.304 30.300 0.006 0.000 0.687 331 V N 3.823 123.741 119.914 0.006 0.000 2.649 331 V HA 0.270 4.394 4.120 0.006 0.000 0.292 331 V C 0.102 176.201 176.094 0.007 0.000 1.055 331 V CA -0.346 61.958 62.300 0.007 0.000 1.023 331 V CB 1.635 33.462 31.823 0.006 0.000 0.992 331 V HN 0.462 nan 8.190 nan 0.000 0.480 332 V N 4.942 124.861 119.914 0.008 0.000 2.465 332 V HA 0.422 4.546 4.120 0.006 0.000 0.279 332 V C 0.505 176.603 176.094 0.007 0.000 1.045 332 V CA -0.329 61.976 62.300 0.008 0.000 0.938 332 V CB 1.716 33.546 31.823 0.011 0.000 0.986 332 V HN 1.080 nan 8.190 nan 0.000 0.467 333 T N 1.334 115.892 114.554 0.006 0.000 2.936 333 T HA 0.236 4.590 4.350 0.006 0.000 0.282 333 T C 0.783 175.485 174.700 0.003 0.000 1.003 333 T CA -0.541 61.562 62.100 0.004 0.000 1.005 333 T CB 1.602 70.471 68.868 0.003 0.000 1.097 333 T HN 0.531 nan 8.240 nan 0.000 0.532 334 Q N 1.182 120.983 119.800 0.001 0.000 2.234 334 Q HA -0.204 4.140 4.340 0.006 0.000 0.206 334 Q C 1.675 177.673 176.000 -0.003 0.000 0.980 334 Q CA 1.981 57.783 55.803 -0.002 0.000 0.869 334 Q CB -0.388 28.348 28.738 -0.004 0.000 0.912 334 Q HN 0.836 nan 8.270 nan 0.000 0.436 335 N N -0.078 118.620 118.700 -0.003 0.000 2.453 335 N HA -0.167 4.576 4.740 0.006 0.000 0.183 335 N C 0.839 176.348 175.510 -0.001 0.000 1.041 335 N CA 0.936 53.984 53.050 -0.003 0.000 0.900 335 N CB -0.279 38.206 38.487 -0.003 0.000 0.961 335 N HN 0.396 nan 8.380 nan 0.000 0.443 336 E N 0.334 120.536 120.200 0.002 0.000 2.435 336 E HA 0.125 4.478 4.350 0.006 0.000 0.195 336 E C 1.756 178.360 176.600 0.008 0.000 1.029 336 E CA -0.025 56.379 56.400 0.006 0.000 0.865 336 E CB 0.093 29.799 29.700 0.009 0.000 0.833 336 E HN 0.404 nan 8.360 nan 0.000 0.510 337 I N 1.259 121.831 120.570 0.003 0.000 2.113 337 I HA -0.272 3.902 4.170 0.006 0.000 0.238 337 I C 2.218 178.332 176.117 -0.005 0.000 1.070 337 I CA 1.512 62.813 61.300 0.003 0.000 1.332 337 I CB -0.135 37.861 38.000 -0.006 0.000 1.044 337 I HN 0.031 nan 8.210 nan 0.000 0.402 338 D N 0.385 120.776 120.400 -0.016 0.000 2.219 338 D HA -0.175 4.469 4.640 0.006 0.000 0.205 338 D C 2.323 178.617 176.300 -0.010 0.000 0.970 338 D CA 0.925 54.910 54.000 -0.024 0.000 0.851 338 D CB 0.061 40.844 40.800 -0.029 0.000 0.943 338 D HN 0.039 nan 8.370 nan 0.000 0.488 339 R N -0.710 119.790 120.500 -0.001 0.000 2.083 339 R HA -0.113 4.230 4.340 0.006 0.000 0.237 339 R C 1.904 178.214 176.300 0.017 0.000 1.137 339 R CA 1.825 57.929 56.100 0.007 0.000 0.951 339 R CB -0.254 30.051 30.300 0.008 0.000 0.851 339 R HN 0.210 nan 8.270 nan 0.000 0.434 340 T N 0.286 114.853 114.554 0.022 0.000 2.770 340 T HA 0.030 4.383 4.350 0.006 0.000 0.263 340 T C 0.741 175.472 174.700 0.053 0.000 1.039 340 T CA 0.789 62.912 62.100 0.038 0.000 1.142 340 T CB 0.218 69.111 68.868 0.043 0.000 0.868 340 T HN 0.039 nan 8.240 nan 0.000 0.435 341 I N 2.796 123.392 120.570 0.044 0.000 2.542 341 I HA 0.309 4.483 4.170 0.006 0.000 0.278 341 I C -2.787 173.316 176.117 -0.023 0.000 1.069 341 I CA -3.063 58.266 61.300 0.049 0.000 1.100 341 I CB 1.527 39.600 38.000 0.122 0.000 1.204 341 I HN -0.045 nan 8.210 nan 0.000 0.470 342 P HA 0.114 nan 4.420 nan 0.000 0.271 342 P C 0.100 177.343 177.300 -0.095 0.000 1.216 342 P CA -0.118 62.954 63.100 -0.047 0.000 0.771 342 P CB 1.262 32.950 31.700 -0.020 0.000 0.864 343 V N 3.063 122.912 119.914 -0.108 0.000 2.617 343 V HA 0.212 4.335 4.120 0.006 0.000 0.304 343 V C 1.779 177.837 176.094 -0.060 0.000 1.040 343 V CA 2.276 64.508 62.300 -0.113 0.000 1.149 343 V CB -0.359 31.426 31.823 -0.063 0.000 0.914 343 V HN 1.086 nan 8.190 nan 0.000 0.487 344 G N 3.613 112.395 108.800 -0.030 0.000 2.253 344 G HA2 -0.065 3.899 3.960 0.006 0.000 0.209 344 G HA3 -0.065 3.899 3.960 0.006 0.000 0.209 344 G C 0.383 175.290 174.900 0.012 0.000 0.997 344 G CA 0.098 45.190 45.100 -0.013 0.000 0.640 344 G HN 1.454 nan 8.290 nan 0.000 0.496 345 A N 0.169 122.984 122.820 -0.009 0.000 2.371 345 A HA 0.761 5.085 4.320 0.006 0.000 0.257 345 A C 0.080 177.761 177.584 0.162 0.000 1.089 345 A CA 0.225 52.303 52.037 0.068 0.000 0.794 345 A CB 0.371 19.423 19.000 0.087 0.000 1.029 345 A HN 0.798 nan 8.150 nan 0.000 0.488 346 I N 2.228 122.924 120.570 0.210 0.000 2.498 346 I HA 0.501 4.675 4.170 0.006 0.000 0.290 346 I C 0.229 176.523 176.117 0.296 0.000 1.032 346 I CA -0.240 61.223 61.300 0.271 0.000 1.073 346 I CB 1.818 39.901 38.000 0.138 0.000 1.251 346 I HN 0.943 nan 8.210 nan 0.000 0.426 347 M N 3.949 123.743 119.600 0.323 0.000 2.970 347 M HA 0.684 5.168 4.480 0.006 0.000 0.284 347 M C -1.579 174.852 176.300 0.219 0.000 1.254 347 M CA -0.993 54.437 55.300 0.216 0.000 0.744 347 M CB 2.268 34.930 32.600 0.102 0.000 1.758 347 M HN 0.317 nan 8.290 nan 0.000 0.428 348 M N 0.670 120.341 119.600 0.118 0.000 2.654 348 M HA 0.541 5.025 4.480 0.006 0.000 0.310 348 M C -1.550 174.827 176.300 0.129 0.000 1.211 348 M CA -0.278 55.056 55.300 0.057 0.000 0.947 348 M CB 2.357 34.921 32.600 -0.060 0.000 1.647 348 M HN 0.647 nan 8.290 nan 0.000 0.481 349 W N 0.198 121.433 121.300 -0.108 0.000 3.097 349 W HA 0.622 5.285 4.660 0.006 0.000 0.335 349 W C -1.257 175.230 176.519 -0.053 0.000 1.114 349 W CA -0.630 56.670 57.345 -0.075 0.000 1.231 349 W CB 1.850 31.316 29.460 0.011 0.000 1.388 349 W HN 0.734 nan 8.180 nan 0.000 0.485 350 A N 3.579 125.946 122.820 -0.754 0.000 2.345 350 A HA 0.569 4.893 4.320 0.006 0.000 0.225 350 A C 0.254 177.507 177.584 -0.553 0.000 1.243 350 A CA 0.806 52.517 52.037 -0.543 0.000 0.875 350 A CB -0.257 18.472 19.000 -0.453 0.000 0.929 350 A HN 0.628 nan 8.150 nan 0.000 0.502 351 A N -1.134 121.238 122.820 -0.747 0.000 2.507 351 A HA 0.622 4.945 4.320 0.006 0.000 0.284 351 A C -0.252 177.444 177.584 0.186 0.000 1.281 351 A CA -0.134 51.752 52.037 -0.251 0.000 0.744 351 A CB 0.370 19.233 19.000 -0.229 0.000 1.332 351 A HN 0.022 nan 8.150 nan 0.000 0.454 352 D N -0.138 120.417 120.400 0.258 0.000 2.389 352 D HA 0.144 4.787 4.640 0.006 0.000 0.206 352 D C 0.361 176.923 176.300 0.436 0.000 1.055 352 D CA 1.255 55.405 54.000 0.249 0.000 0.856 352 D CB 0.488 41.348 40.800 0.099 0.000 0.957 352 D HN 0.530 nan 8.370 nan 0.000 0.509 353 S N -0.249 115.796 115.700 0.575 0.000 2.627 353 S HA 0.653 5.126 4.470 0.006 0.000 0.283 353 S C -0.715 174.088 174.600 0.338 0.000 1.127 353 S CA -0.876 57.615 58.200 0.486 0.000 0.863 353 S CB 2.227 65.586 63.200 0.265 0.000 1.121 353 S HN -0.030 nan 8.310 nan 0.000 0.479 354 L N 1.822 122.996 121.223 -0.082 0.000 2.325 354 L HA 0.523 4.867 4.340 0.006 0.000 0.278 354 L C -1.181 175.562 176.870 -0.211 0.000 1.023 354 L CA -1.944 52.618 54.840 -0.464 0.000 0.811 354 L CB 1.933 43.492 42.059 -0.832 0.000 1.249 354 L HN 0.687 nan 8.230 nan 0.000 0.431 355 P HA 0.029 nan 4.420 nan 0.000 0.240 355 P C -0.015 177.244 177.300 -0.068 0.000 1.190 355 P CA 0.408 63.473 63.100 -0.057 0.000 0.781 355 P CB 0.544 32.247 31.700 0.004 0.000 0.931 356 S N 0.095 115.728 115.700 -0.112 0.000 2.596 356 S HA 0.305 4.778 4.470 0.006 0.000 0.270 356 S C -0.055 174.494 174.600 -0.084 0.000 1.155 356 S CA -0.510 57.652 58.200 -0.064 0.000 0.827 356 S CB 1.446 64.638 63.200 -0.014 0.000 1.130 356 S HN -0.071 nan 8.310 nan 0.000 0.467 357 D N 0.920 121.278 120.400 -0.071 0.000 2.328 357 D HA 0.205 4.848 4.640 0.006 0.000 0.226 357 D C 1.502 177.738 176.300 -0.107 0.000 1.066 357 D CA 0.496 54.439 54.000 -0.095 0.000 0.861 357 D CB -0.219 40.531 40.800 -0.082 0.000 0.912 357 D HN 0.616 nan 8.370 nan 0.000 0.521 358 A N -0.447 122.327 122.820 -0.076 0.000 2.015 358 A HA 0.076 4.400 4.320 0.006 0.000 0.219 358 A C 0.314 177.696 177.584 -0.337 0.000 1.163 358 A CA 0.373 52.309 52.037 -0.168 0.000 0.646 358 A CB -0.405 18.531 19.000 -0.107 0.000 0.806 358 A HN 0.276 nan 8.150 nan 0.000 0.448 359 W N -0.966 120.186 121.300 -0.246 0.000 2.706 359 W HA 0.695 5.358 4.660 0.006 0.000 0.346 359 W C 0.074 176.358 176.519 -0.391 0.000 1.071 359 W CA -0.644 56.518 57.345 -0.304 0.000 1.206 359 W CB 1.068 30.297 29.460 -0.385 0.000 1.413 359 W HN -0.108 nan 8.180 nan 0.000 0.542 360 R N 1.139 121.556 120.500 -0.139 0.000 2.795 360 R HA 0.474 4.818 4.340 0.006 0.000 0.275 360 R C -1.127 175.000 176.300 -0.288 0.000 0.981 360 R CA -1.323 54.612 56.100 -0.275 0.000 0.917 360 R CB 1.032 31.202 30.300 -0.216 0.000 1.202 360 R HN 0.283 nan 8.270 nan 0.000 0.469 361 F N 0.105 119.915 119.950 -0.233 0.000 2.506 361 F HA 0.068 4.598 4.527 0.006 0.000 0.351 361 F C 1.014 176.651 175.800 -0.272 0.000 1.136 361 F CA -0.429 57.336 58.000 -0.391 0.000 1.298 361 F CB 0.404 38.829 39.000 -0.958 0.000 1.145 361 F HN 0.350 nan 8.300 nan 0.000 0.593 362 C N 3.126 122.483 119.300 0.095 0.000 2.756 362 C HA 0.136 4.599 4.460 0.006 0.000 0.504 362 C C 1.043 176.183 174.990 0.249 0.000 1.028 362 C CA -0.145 58.946 59.018 0.121 0.000 1.167 362 C CB -2.336 25.482 27.740 0.129 0.000 1.444 362 C HN 0.750 nan 8.230 nan 0.000 0.577 363 H N -0.209 118.941 119.070 0.134 0.000 2.512 363 H HA 0.251 4.810 4.556 0.006 0.000 0.276 363 H C 1.741 177.109 175.328 0.066 0.000 1.126 363 H CA 0.169 56.268 56.048 0.084 0.000 1.060 363 H CB 0.453 30.256 29.762 0.069 0.000 1.646 363 H HN 0.735 nan 8.280 nan 0.000 0.571 364 G N 1.127 110.030 108.800 0.172 0.000 2.143 364 G HA2 -0.276 3.687 3.960 0.006 0.000 0.248 364 G HA3 -0.276 3.687 3.960 0.006 0.000 0.248 364 G C 0.808 175.771 174.900 0.106 0.000 0.991 364 G CA 0.058 45.233 45.100 0.125 0.000 0.689 364 G HN 0.627 nan 8.290 nan 0.000 0.522 365 G N -0.676 108.183 108.800 0.098 0.000 2.479 365 G HA2 0.678 4.642 3.960 0.006 0.000 0.275 365 G HA3 0.678 4.642 3.960 0.006 0.000 0.275 365 G C 0.525 175.450 174.900 0.041 0.000 1.421 365 G CA 1.127 46.264 45.100 0.063 0.000 1.059 365 G HN 1.545 nan 8.290 nan 0.000 0.535 366 T N -3.434 111.128 114.554 0.013 0.000 2.916 366 T HA 0.653 5.006 4.350 0.006 0.000 0.292 366 T C -0.267 174.395 174.700 -0.064 0.000 1.064 366 T CA -0.210 61.887 62.100 -0.004 0.000 1.011 366 T CB 1.450 70.331 68.868 0.022 0.000 1.152 366 T HN 1.302 nan 8.240 nan 0.000 0.510 367 V N -1.435 118.419 119.914 -0.099 0.000 3.019 367 V HA 0.872 4.996 4.120 0.006 0.000 0.317 367 V C 0.213 176.273 176.094 -0.056 0.000 1.094 367 V CA -0.933 61.288 62.300 -0.132 0.000 1.000 367 V CB 1.486 33.139 31.823 -0.283 0.000 1.060 367 V HN 1.174 nan 8.190 nan 0.000 0.443 368 S N 1.523 117.193 115.700 -0.050 0.000 2.523 368 S HA 0.582 5.056 4.470 0.006 0.000 0.275 368 S C 1.276 175.874 174.600 -0.003 0.000 1.281 368 S CA 0.049 58.238 58.200 -0.018 0.000 1.050 368 S CB 1.015 64.203 63.200 -0.021 0.000 0.937 368 S HN 1.697 nan 8.310 nan 0.000 0.492 369 A N 4.287 127.119 122.820 0.021 0.000 1.972 369 A HA -0.031 4.293 4.320 0.006 0.000 0.219 369 A C 2.370 179.966 177.584 0.019 0.000 1.169 369 A CA 1.881 53.941 52.037 0.038 0.000 0.635 369 A CB -1.171 17.854 19.000 0.041 0.000 0.810 369 A HN 1.228 nan 8.150 nan 0.000 0.446 370 S N -0.208 115.496 115.700 0.007 0.000 2.387 370 S HA -0.160 4.313 4.470 0.006 0.000 0.226 370 S C 1.625 176.220 174.600 -0.007 0.000 1.026 370 S CA 1.393 59.593 58.200 0.000 0.000 0.972 370 S CB -0.433 62.766 63.200 -0.002 0.000 0.814 370 S HN 0.518 nan 8.310 nan 0.000 0.477 371 D N 0.749 121.140 120.400 -0.015 0.000 2.144 371 D HA -0.012 4.631 4.640 0.006 0.000 0.200 371 D C 0.007 176.287 176.300 -0.033 0.000 0.978 371 D CA 0.855 54.837 54.000 -0.029 0.000 0.833 371 D CB -0.121 40.654 40.800 -0.041 0.000 0.961 371 D HN 0.482 nan 8.370 nan 0.000 0.470 372 C N 1.617 120.905 119.300 -0.020 0.000 3.276 372 C HA 0.349 4.812 4.460 0.006 0.000 0.226 372 C C -1.449 173.569 174.990 0.047 0.000 1.502 372 C CA -1.062 57.953 59.018 -0.005 0.000 1.488 372 C CB 0.830 28.547 27.740 -0.039 0.000 2.014 372 C HN 0.304 nan 8.230 nan 0.000 0.492 373 P HA -0.105 nan 4.420 nan 0.000 0.218 373 P C 1.461 178.779 177.300 0.031 0.000 1.149 373 P CA 1.242 64.358 63.100 0.027 0.000 0.817 373 P CB 0.388 32.093 31.700 0.007 0.000 0.785 374 L N -2.315 118.924 121.223 0.027 0.000 2.179 374 L HA -0.110 4.234 4.340 0.006 0.000 0.208 374 L C 2.819 179.705 176.870 0.027 0.000 1.096 374 L CA 1.057 55.904 54.840 0.011 0.000 0.779 374 L CB -0.790 41.265 42.059 -0.007 0.000 0.922 374 L HN -0.094 nan 8.230 nan 0.000 0.443 375 Y N 0.607 120.877 120.300 -0.049 0.000 2.163 375 Y HA -0.249 4.305 4.550 0.006 0.000 0.288 375 Y C 2.513 178.407 175.900 -0.011 0.000 1.136 375 Y CA 1.407 59.485 58.100 -0.037 0.000 1.147 375 Y CB -0.159 38.271 38.460 -0.051 0.000 0.987 375 Y HN 0.109 nan 8.280 nan 0.000 0.509 376 A N -0.322 122.599 122.820 0.168 0.000 1.908 376 A HA -0.238 4.085 4.320 0.006 0.000 0.218 376 A C 2.429 180.007 177.584 -0.010 0.000 1.181 376 A CA 2.451 54.541 52.037 0.089 0.000 0.627 376 A CB -1.325 17.727 19.000 0.086 0.000 0.818 376 A HN 0.599 nan 8.150 nan 0.000 0.445 377 S N -0.633 115.055 115.700 -0.020 0.000 2.395 377 S HA -0.071 4.403 4.470 0.006 0.000 0.225 377 S C 1.987 176.545 174.600 -0.070 0.000 1.027 377 S CA 1.015 59.193 58.200 -0.038 0.000 0.965 377 S CB -0.320 62.865 63.200 -0.024 0.000 0.812 377 S HN 0.605 nan 8.310 nan 0.000 0.482 378 R N -0.066 120.371 120.500 -0.106 0.000 2.127 378 R HA 0.291 4.634 4.340 0.006 0.000 0.217 378 R C 1.550 177.748 176.300 -0.170 0.000 1.074 378 R CA 0.907 56.933 56.100 -0.123 0.000 0.991 378 R CB -0.051 30.175 30.300 -0.122 0.000 0.895 378 R HN 0.398 nan 8.270 nan 0.000 0.450 379 I N -1.132 119.265 120.570 -0.289 0.000 3.445 379 I HA 0.193 4.366 4.170 0.006 0.000 0.288 379 I C 1.585 177.586 176.117 -0.194 0.000 1.198 379 I CA 0.936 62.046 61.300 -0.318 0.000 1.417 379 I CB -1.011 36.530 38.000 -0.764 0.000 1.205 379 I HN 0.278 nan 8.210 nan 0.000 0.448 380 G N 2.402 111.110 108.800 -0.152 0.000 2.611 380 G HA2 -0.375 3.588 3.960 0.006 0.000 0.301 380 G HA3 -0.375 3.588 3.960 0.006 0.000 0.301 380 G C 0.755 175.656 174.900 0.003 0.000 1.233 380 G CA 1.139 46.209 45.100 -0.050 0.000 0.993 380 G HN 0.409 nan 8.290 nan 0.000 0.553 381 T N -0.907 113.640 114.554 -0.011 0.000 3.223 381 T HA 0.365 4.719 4.350 0.006 0.000 0.259 381 T C 1.805 176.477 174.700 -0.046 0.000 1.015 381 T CA 0.931 63.039 62.100 0.013 0.000 0.908 381 T CB 0.142 69.016 68.868 0.010 0.000 1.054 381 T HN 0.993 nan 8.240 nan 0.000 0.567 382 R N 0.194 120.611 120.500 -0.138 0.000 2.152 382 R HA -0.069 4.274 4.340 0.006 0.000 0.232 382 R C 0.470 176.480 176.300 -0.484 0.000 1.117 382 R CA 1.040 56.941 56.100 -0.331 0.000 0.981 382 R CB -0.712 29.316 30.300 -0.453 0.000 0.870 382 R HN 0.476 nan 8.270 nan 0.000 0.451 383 Y N 0.964 121.301 120.300 0.062 0.000 2.625 383 Y HA 0.400 4.953 4.550 0.006 0.000 0.285 383 Y C 1.134 177.083 175.900 0.082 0.000 1.168 383 Y CA 0.310 58.460 58.100 0.084 0.000 1.250 383 Y CB 0.774 39.300 38.460 0.110 0.000 1.130 383 Y HN 0.485 nan 8.280 nan 0.000 0.526 384 G N -0.716 108.157 108.800 0.121 0.000 2.500 384 G HA2 0.292 4.255 3.960 0.006 0.000 0.209 384 G HA3 0.292 4.255 3.960 0.006 0.000 0.209 384 G C 0.254 175.217 174.900 0.105 0.000 1.283 384 G CA -0.520 44.642 45.100 0.103 0.000 0.960 384 G HN 1.075 nan 8.290 nan 0.000 0.528 385 G N -1.423 107.429 108.800 0.087 0.000 2.562 385 G HA2 0.383 4.346 3.960 0.006 0.000 0.250 385 G HA3 0.383 4.346 3.960 0.006 0.000 0.250 385 G C 0.588 175.522 174.900 0.057 0.000 1.269 385 G CA 1.616 46.762 45.100 0.076 0.000 0.919 385 G HN 2.941 nan 8.290 nan 0.000 0.574 386 S N -2.444 113.289 115.700 0.055 0.000 2.697 386 S HA 0.773 5.247 4.470 0.006 0.000 0.289 386 S C 1.009 175.636 174.600 0.044 0.000 1.149 386 S CA 0.667 58.891 58.200 0.040 0.000 0.850 386 S CB 1.625 64.844 63.200 0.031 0.000 1.151 386 S HN 1.449 nan 8.310 nan 0.000 0.491 387 S N 0.989 116.707 115.700 0.030 0.000 2.399 387 S HA -0.064 4.410 4.470 0.006 0.000 0.231 387 S C 1.817 176.438 174.600 0.035 0.000 1.022 387 S CA 1.666 59.884 58.200 0.030 0.000 0.983 387 S CB -0.579 62.631 63.200 0.016 0.000 0.803 387 S HN 0.692 nan 8.310 nan 0.000 0.480 388 S N 1.316 117.034 115.700 0.029 0.000 2.436 388 S HA 0.125 4.598 4.470 0.006 0.000 0.228 388 S C 0.621 175.240 174.600 0.032 0.000 1.014 388 S CA 0.472 58.688 58.200 0.026 0.000 0.950 388 S CB 0.009 63.220 63.200 0.018 0.000 0.784 388 S HN 0.432 nan 8.310 nan 0.000 0.504 389 N N 1.617 120.340 118.700 0.040 0.000 2.750 389 N HA 0.282 5.025 4.740 0.006 0.000 0.253 389 N C -3.247 172.304 175.510 0.069 0.000 1.408 389 N CA -1.016 52.059 53.050 0.041 0.000 0.780 389 N CB 1.598 40.101 38.487 0.028 0.000 1.191 389 N HN 0.106 nan 8.380 nan 0.000 0.511 390 P HA 0.010 nan 4.420 nan 0.000 0.266 390 P C 0.632 178.051 177.300 0.197 0.000 1.195 390 P CA 0.170 63.383 63.100 0.189 0.000 0.768 390 P CB 0.708 32.608 31.700 0.334 0.000 0.838 391 G N 2.853 111.785 108.800 0.221 0.000 2.467 391 G HA2 0.400 4.363 3.960 0.006 0.000 0.257 391 G HA3 0.400 4.363 3.960 0.006 0.000 0.257 391 G C -0.608 174.469 174.900 0.295 0.000 1.227 391 G CA -0.523 44.703 45.100 0.211 0.000 0.835 391 G HN 0.385 nan 8.290 nan 0.000 0.556 392 L N 2.362 123.682 121.223 0.162 0.000 2.343 392 L HA 0.322 4.666 4.340 0.006 0.000 0.275 392 L C -1.890 175.025 176.870 0.075 0.000 1.056 392 L CA -1.894 53.008 54.840 0.103 0.000 0.804 392 L CB 2.000 44.058 42.059 -0.001 0.000 1.203 392 L HN 0.302 nan 8.230 nan 0.000 0.440 393 P HA -0.024 nan 4.420 nan 0.000 0.268 393 P C -1.117 176.189 177.300 0.011 0.000 1.208 393 P CA -0.057 62.933 63.100 -0.183 0.000 0.777 393 P CB 0.459 31.881 31.700 -0.463 0.000 0.875 394 D N 2.322 122.763 120.400 0.068 0.000 2.477 394 D HA 0.223 4.867 4.640 0.006 0.000 0.239 394 D C 0.238 176.590 176.300 0.087 0.000 1.102 394 D CA -0.139 53.923 54.000 0.104 0.000 0.901 394 D CB 0.116 40.978 40.800 0.104 0.000 1.026 394 D HN 0.220 nan 8.370 nan 0.000 0.515 395 M N 1.590 121.253 119.600 0.105 0.000 2.453 395 M HA 0.188 4.671 4.480 0.006 0.000 0.239 395 M C 0.602 177.004 176.300 0.171 0.000 1.151 395 M CA -0.181 55.171 55.300 0.086 0.000 0.989 395 M CB 0.342 32.917 32.600 -0.041 0.000 1.548 395 M HN -0.083 nan 8.290 nan 0.000 0.479 396 R N 0.898 121.483 120.500 0.142 0.000 2.484 396 R HA 0.181 4.525 4.340 0.006 0.000 0.293 396 R C 1.216 177.541 176.300 0.042 0.000 1.023 396 R CA 0.877 57.020 56.100 0.071 0.000 1.037 396 R CB -0.049 30.229 30.300 -0.035 0.000 0.951 396 R HN 0.532 nan 8.270 nan 0.000 0.418 397 G N 2.332 111.143 108.800 0.019 0.000 2.199 397 G HA2 -0.283 3.681 3.960 0.006 0.000 0.254 397 G HA3 -0.283 3.681 3.960 0.006 0.000 0.254 397 G C 0.126 175.036 174.900 0.017 0.000 0.982 397 G CA -0.306 44.793 45.100 -0.001 0.000 0.632 397 G HN 0.434 nan 8.290 nan 0.000 0.529 398 L N 0.415 121.677 121.223 0.064 0.000 2.343 398 L HA 0.707 5.050 4.340 0.006 0.000 0.275 398 L C 0.728 177.653 176.870 0.092 0.000 1.056 398 L CA -1.147 53.761 54.840 0.114 0.000 0.804 398 L CB 0.822 42.937 42.059 0.093 0.000 1.203 398 L HN 0.011 nan 8.230 nan 0.000 0.440 399 F N 0.988 121.000 119.950 0.104 0.000 2.375 399 F HA 0.405 4.935 4.527 0.006 0.000 0.313 399 F C 0.396 176.233 175.800 0.062 0.000 1.176 399 F CA -0.387 57.685 58.000 0.119 0.000 1.142 399 F CB 1.019 40.065 39.000 0.077 0.000 1.275 399 F HN -0.017 nan 8.300 nan 0.000 0.544 400 V N 1.387 121.466 119.914 0.275 0.000 2.540 400 V HA 0.562 4.685 4.120 0.006 0.000 0.302 400 V C -0.435 175.732 176.094 0.121 0.000 1.035 400 V CA -0.930 61.439 62.300 0.115 0.000 0.873 400 V CB 1.792 33.639 31.823 0.040 0.000 0.992 400 V HN 0.766 nan 8.190 nan 0.000 0.428 401 R N 2.587 123.128 120.500 0.068 0.000 2.854 401 R HA 0.806 5.149 4.340 0.006 0.000 0.271 401 R C 0.117 176.440 176.300 0.039 0.000 0.994 401 R CA -0.673 55.459 56.100 0.053 0.000 0.945 401 R CB 1.770 32.090 30.300 0.033 0.000 1.194 401 R HN 0.768 nan 8.270 nan 0.000 0.476 402 G N 1.030 109.855 108.800 0.042 0.000 2.398 402 G HA2 0.148 4.111 3.960 0.006 0.000 0.246 402 G HA3 0.148 4.111 3.960 0.006 0.000 0.246 402 G C 0.124 175.044 174.900 0.032 0.000 1.289 402 G CA -0.335 44.790 45.100 0.041 0.000 0.869 402 G HN 0.708 nan 8.290 nan 0.000 0.543 403 S N 1.720 117.440 115.700 0.033 0.000 2.576 403 S HA 0.563 5.037 4.470 0.006 0.000 0.272 403 S C 1.135 175.758 174.600 0.038 0.000 1.352 403 S CA 0.356 58.574 58.200 0.030 0.000 1.021 403 S CB 0.759 63.987 63.200 0.046 0.000 0.887 403 S HN 2.504 nan 8.310 nan 0.000 0.542 404 G N 1.069 109.891 108.800 0.038 0.000 2.642 404 G HA2 -0.179 3.785 3.960 0.006 0.000 0.231 404 G HA3 -0.179 3.785 3.960 0.006 0.000 0.231 404 G C -0.471 174.451 174.900 0.036 0.000 1.338 404 G CA -0.047 45.077 45.100 0.041 0.000 0.883 404 G HN 1.084 nan 8.290 nan 0.000 0.570 405 R N 0.059 120.581 120.500 0.036 0.000 2.569 405 R HA 0.564 4.908 4.340 0.006 0.000 0.293 405 R C 0.517 176.837 176.300 0.033 0.000 1.186 405 R CA 0.220 56.341 56.100 0.035 0.000 0.956 405 R CB 0.637 30.955 30.300 0.030 0.000 1.196 405 R HN 1.369 nan 8.270 nan 0.000 0.444 406 G N 0.120 108.947 108.800 0.044 0.000 2.642 406 G HA2 0.164 4.127 3.960 0.006 0.000 0.291 406 G HA3 0.164 4.127 3.960 0.006 0.000 0.291 406 G C 0.856 175.759 174.900 0.005 0.000 1.345 406 G CA -0.064 45.055 45.100 0.032 0.000 1.043 406 G HN 0.600 nan 8.290 nan 0.000 0.528 407 S N -1.057 114.606 115.700 -0.063 0.000 2.400 407 S HA -0.200 4.273 4.470 0.006 0.000 0.232 407 S C 1.701 176.194 174.600 -0.178 0.000 1.025 407 S CA 1.700 59.811 58.200 -0.148 0.000 0.993 407 S CB -0.571 62.486 63.200 -0.238 0.000 0.808 407 S HN 0.601 nan 8.310 nan 0.000 0.478 408 H N 0.910 119.986 119.070 0.010 0.000 2.495 408 H HA 0.235 4.795 4.556 0.006 0.000 0.287 408 H C 1.844 177.176 175.328 0.007 0.000 1.033 408 H CA 1.232 57.285 56.048 0.009 0.000 1.307 408 H CB -0.020 29.748 29.762 0.009 0.000 1.401 408 H HN 0.429 nan 8.280 nan 0.000 0.555 409 L N 0.099 121.384 121.223 0.103 0.000 2.408 409 L HA -0.012 4.332 4.340 0.006 0.000 0.215 409 L C 2.334 179.225 176.870 0.034 0.000 1.081 409 L CA 1.012 55.890 54.840 0.063 0.000 0.840 409 L CB 0.062 42.154 42.059 0.055 0.000 1.002 409 L HN 0.215 nan 8.230 nan 0.000 0.468 410 T N -3.956 110.608 114.554 0.018 0.000 3.081 410 T HA 0.003 4.357 4.350 0.006 0.000 0.255 410 T C 1.028 175.728 174.700 -0.000 0.000 1.113 410 T CA -0.311 61.794 62.100 0.007 0.000 1.082 410 T CB -0.372 68.496 68.868 0.000 0.000 0.939 410 T HN 0.049 nan 8.240 nan 0.000 0.506 411 N N 3.320 122.016 118.700 -0.005 0.000 2.359 411 N HA 0.030 4.773 4.740 0.006 0.000 0.261 411 N C -1.840 173.671 175.510 0.003 0.000 1.267 411 N CA -1.352 51.693 53.050 -0.009 0.000 0.864 411 N CB 1.390 39.873 38.487 -0.006 0.000 1.063 411 N HN 0.064 nan 8.380 nan 0.000 0.474 412 P HA -0.141 nan 4.420 nan 0.000 0.218 412 P C 0.656 177.960 177.300 0.006 0.000 1.146 412 P CA 1.157 64.259 63.100 0.003 0.000 0.813 412 P CB 0.082 31.782 31.700 -0.000 0.000 0.778 413 N N -0.518 118.186 118.700 0.006 0.000 2.571 413 N HA -0.072 4.671 4.740 0.006 0.000 0.189 413 N C 0.881 176.400 175.510 0.015 0.000 1.154 413 N CA 0.892 53.947 53.050 0.009 0.000 0.907 413 N CB -1.091 37.401 38.487 0.008 0.000 0.977 413 N HN 0.183 nan 8.380 nan 0.000 0.449 414 V N -4.890 115.035 119.914 0.018 0.000 3.176 414 V HA 0.453 4.577 4.120 0.006 0.000 0.332 414 V C -0.073 176.035 176.094 0.023 0.000 1.414 414 V CA -0.786 61.528 62.300 0.022 0.000 1.133 414 V CB -0.652 31.188 31.823 0.029 0.000 1.088 414 V HN 0.057 nan 8.190 nan 0.000 0.473 415 N N 0.703 119.415 118.700 0.020 0.000 2.653 415 N HA 0.701 5.444 4.740 0.006 0.000 0.294 415 N C 0.415 175.939 175.510 0.022 0.000 1.305 415 N CA 0.443 53.507 53.050 0.023 0.000 0.827 415 N CB 2.078 40.577 38.487 0.020 0.000 1.415 415 N HN 0.586 nan 8.380 nan 0.000 0.546 416 G N 0.712 109.528 108.800 0.025 0.000 2.752 416 G HA2 -0.241 3.723 3.960 0.006 0.000 0.234 416 G HA3 -0.241 3.723 3.960 0.006 0.000 0.234 416 G C -0.906 174.013 174.900 0.032 0.000 1.367 416 G CA -0.562 44.553 45.100 0.024 0.000 0.879 416 G HN 0.612 nan 8.290 nan 0.000 0.563 417 N N 1.394 120.110 118.700 0.027 0.000 2.456 417 N HA 0.513 5.257 4.740 0.006 0.000 0.296 417 N C 0.296 175.817 175.510 0.019 0.000 1.102 417 N CA 0.013 53.084 53.050 0.036 0.000 0.924 417 N CB 1.479 39.989 38.487 0.037 0.000 1.186 417 N HN 0.875 nan 8.380 nan 0.000 0.492 418 D N -0.705 119.713 120.400 0.031 0.000 2.398 418 D HA -0.041 4.602 4.640 0.006 0.000 0.264 418 D C 0.985 177.235 176.300 -0.083 0.000 1.263 418 D CA -0.063 53.932 54.000 -0.008 0.000 1.037 418 D CB 0.252 41.077 40.800 0.041 0.000 1.101 418 D HN 0.582 nan 8.370 nan 0.000 0.551 419 Q N -1.262 118.390 119.800 -0.247 0.000 2.437 419 Q HA -0.087 4.256 4.340 0.006 0.000 0.210 419 Q C 0.629 176.337 176.000 -0.488 0.000 0.972 419 Q CA 1.081 56.633 55.803 -0.418 0.000 0.903 419 Q CB -0.463 27.909 28.738 -0.610 0.000 0.967 419 Q HN 0.416 nan 8.270 nan 0.000 0.486 420 F N 0.115 120.076 119.950 0.019 0.000 2.664 420 F HA 0.435 4.965 4.527 0.006 0.000 0.303 420 F C 1.411 177.227 175.800 0.027 0.000 1.092 420 F CA -0.017 57.997 58.000 0.022 0.000 1.305 420 F CB 0.789 39.803 39.000 0.024 0.000 1.054 420 F HN 0.208 nan 8.300 nan 0.000 0.565 421 G N 0.298 109.170 108.800 0.120 0.000 2.148 421 G HA2 -0.259 3.704 3.960 0.006 0.000 0.254 421 G HA3 -0.259 3.704 3.960 0.006 0.000 0.254 421 G C 0.201 175.169 174.900 0.113 0.000 0.981 421 G CA -0.239 44.917 45.100 0.093 0.000 0.670 421 G HN 0.126 nan 8.290 nan 0.000 0.528 422 K N 0.669 121.157 120.400 0.147 0.000 2.183 422 K HA 0.483 4.807 4.320 0.006 0.000 0.274 422 K C -2.595 174.081 176.600 0.127 0.000 1.009 422 K CA -2.470 53.908 56.287 0.152 0.000 0.888 422 K CB 1.363 33.964 32.500 0.167 0.000 1.078 422 K HN 0.016 nan 8.250 nan 0.000 0.459 423 P HA 0.063 nan 4.420 nan 0.000 0.264 423 P C 0.005 177.352 177.300 0.080 0.000 1.193 423 P CA 0.162 63.331 63.100 0.114 0.000 0.763 423 P CB 0.473 32.273 31.700 0.166 0.000 0.810 424 R N 2.142 122.675 120.500 0.056 0.000 2.801 424 R HA 0.136 4.479 4.340 0.006 0.000 0.273 424 R C 1.435 177.748 176.300 0.021 0.000 1.080 424 R CA -0.425 55.697 56.100 0.036 0.000 1.197 424 R CB 0.038 30.356 30.300 0.030 0.000 1.109 424 R HN 0.494 nan 8.270 nan 0.000 0.535 425 L N 0.924 122.151 121.223 0.007 0.000 2.478 425 L HA -0.013 4.331 4.340 0.006 0.000 0.223 425 L C 2.058 178.925 176.870 -0.004 0.000 1.140 425 L CA 0.822 55.654 54.840 -0.013 0.000 0.842 425 L CB -0.341 41.706 42.059 -0.021 0.000 0.953 425 L HN 0.913 nan 8.230 nan 0.000 0.452 426 G N -0.247 108.560 108.800 0.012 0.000 2.572 426 G HA2 -0.024 3.939 3.960 0.006 0.000 0.216 426 G HA3 -0.024 3.939 3.960 0.006 0.000 0.216 426 G C 0.764 175.678 174.900 0.023 0.000 1.133 426 G CA -0.133 44.978 45.100 0.019 0.000 0.791 426 G HN 0.103 nan 8.290 nan 0.000 0.538 427 V N 1.146 121.077 119.914 0.029 0.000 2.540 427 V HA 0.437 4.560 4.120 0.006 0.000 0.297 427 V C 1.597 177.719 176.094 0.047 0.000 1.024 427 V CA 1.162 63.488 62.300 0.043 0.000 1.105 427 V CB 0.351 32.212 31.823 0.063 0.000 0.938 427 V HN 0.749 nan 8.190 nan 0.000 0.482 428 G N 3.427 112.254 108.800 0.045 0.000 2.159 428 G HA2 -0.241 3.723 3.960 0.006 0.000 0.256 428 G HA3 -0.241 3.723 3.960 0.006 0.000 0.256 428 G C 0.150 175.068 174.900 0.030 0.000 0.977 428 G CA -0.031 45.097 45.100 0.046 0.000 0.652 428 G HN 0.774 nan 8.290 nan 0.000 0.531 429 C N 0.768 120.081 119.300 0.022 0.000 2.281 429 C HA 0.888 5.351 4.460 0.006 0.000 0.325 429 C C 0.520 175.520 174.990 0.017 0.000 1.282 429 C CA 0.264 59.290 59.018 0.013 0.000 1.640 429 C CB 0.760 28.504 27.740 0.006 0.000 2.288 429 C HN 0.664 nan 8.230 nan 0.000 0.507 430 T N 1.641 116.203 114.554 0.014 0.000 2.885 430 T HA 0.640 4.993 4.350 0.006 0.000 0.322 430 T C -0.030 174.675 174.700 0.009 0.000 1.387 430 T CA -0.023 62.087 62.100 0.017 0.000 1.041 430 T CB 1.325 70.206 68.868 0.022 0.000 1.287 430 T HN 0.903 nan 8.240 nan 0.000 0.491 431 G N 0.953 109.760 108.800 0.012 0.000 2.599 431 G HA2 0.564 4.528 3.960 0.006 0.000 0.264 431 G HA3 0.564 4.528 3.960 0.006 0.000 0.264 431 G C 0.570 175.465 174.900 -0.009 0.000 1.200 431 G CA 0.017 45.117 45.100 -0.000 0.000 0.896 431 G HN 0.944 nan 8.290 nan 0.000 0.536 432 G N -1.251 107.519 108.800 -0.051 0.000 2.543 432 G HA2 0.514 4.478 3.960 0.006 0.000 0.267 432 G HA3 0.514 4.478 3.960 0.006 0.000 0.267 432 G C -0.225 174.646 174.900 -0.048 0.000 1.406 432 G CA -0.504 44.539 45.100 -0.095 0.000 1.048 432 G HN 0.805 nan 8.290 nan 0.000 0.548 433 Y N -1.393 118.919 120.300 0.019 0.000 2.281 433 Y HA 0.511 5.064 4.550 0.005 0.000 0.337 433 Y C 0.357 176.271 175.900 0.023 0.000 1.304 433 Y CA -1.548 56.559 58.100 0.013 0.000 1.465 433 Y CB 0.134 38.594 38.460 -0.001 0.000 1.350 433 Y HN 0.193 nan 8.280 nan 0.000 0.575 434 V N 2.645 122.711 119.914 0.254 0.000 2.450 434 V HA 0.307 4.430 4.120 0.006 0.000 0.281 434 V C 1.080 177.302 176.094 0.213 0.000 1.019 434 V CA 1.276 63.677 62.300 0.169 0.000 1.062 434 V CB -0.166 31.746 31.823 0.148 0.000 0.979 434 V HN 1.286 nan 8.190 nan 0.000 0.477 435 G N 3.711 112.595 108.800 0.140 0.000 2.194 435 G HA2 -0.226 3.738 3.960 0.006 0.000 0.236 435 G HA3 -0.226 3.738 3.960 0.006 0.000 0.236 435 G C 0.217 175.105 174.900 -0.019 0.000 0.987 435 G CA 0.196 45.422 45.100 0.211 0.000 0.635 435 G HN 0.733 nan 8.290 nan 0.000 0.520 436 E N 0.543 120.486 120.200 -0.427 0.000 2.360 436 E HA 0.453 4.806 4.350 0.006 0.000 0.269 436 E C 0.013 176.466 176.600 -0.245 0.000 1.022 436 E CA -0.344 55.661 56.400 -0.659 0.000 0.887 436 E CB 0.848 29.814 29.700 -1.224 0.000 0.990 436 E HN 0.139 nan 8.360 nan 0.000 0.426 437 V N 4.723 124.559 119.914 -0.129 0.000 2.435 437 V HA 0.218 4.342 4.120 0.006 0.000 0.290 437 V C -0.219 175.851 176.094 -0.040 0.000 1.030 437 V CA -0.573 61.700 62.300 -0.046 0.000 0.881 437 V CB 1.594 33.423 31.823 0.010 0.000 0.983 437 V HN 0.745 nan 8.190 nan 0.000 0.445 438 Q N 3.091 122.878 119.800 -0.022 0.000 2.309 438 Q HA 0.501 4.845 4.340 0.006 0.000 0.264 438 Q C -0.723 175.282 176.000 0.009 0.000 1.008 438 Q CA -0.811 54.984 55.803 -0.012 0.000 0.853 438 Q CB 2.657 31.384 28.738 -0.019 0.000 1.314 438 Q HN 0.602 nan 8.270 nan 0.000 0.448 439 K N 1.390 121.796 120.400 0.010 0.000 2.138 439 K HA 0.085 4.409 4.320 0.006 0.000 0.251 439 K C -0.037 176.566 176.600 0.005 0.000 1.015 439 K CA -0.467 55.830 56.287 0.016 0.000 0.917 439 K CB 0.461 32.971 32.500 0.016 0.000 1.021 439 K HN 0.561 nan 8.250 nan 0.000 0.485 440 Q N 1.099 120.903 119.800 0.006 0.000 2.414 440 Q HA -0.071 4.272 4.340 0.006 0.000 0.288 440 Q C -0.612 175.378 176.000 -0.016 0.000 1.086 440 Q CA 0.363 56.157 55.803 -0.015 0.000 0.943 440 Q CB 0.660 29.392 28.738 -0.011 0.000 1.282 440 Q HN 0.521 nan 8.270 nan 0.000 0.438 441 Q N 1.426 121.207 119.800 -0.030 0.000 2.472 441 Q HA 0.526 4.869 4.340 0.006 0.000 0.281 441 Q C -1.842 174.139 176.000 -0.033 0.000 0.997 441 Q CA -0.651 55.139 55.803 -0.020 0.000 0.828 441 Q CB 2.123 30.854 28.738 -0.012 0.000 1.443 441 Q HN 0.817 nan 8.270 nan 0.000 0.390 442 M N 1.103 120.694 119.600 -0.015 0.000 2.530 442 M HA 0.387 4.871 4.480 0.006 0.000 0.307 442 M C -0.489 175.808 176.300 -0.004 0.000 1.161 442 M CA -0.725 54.561 55.300 -0.023 0.000 0.903 442 M CB 2.391 34.993 32.600 0.002 0.000 1.711 442 M HN 0.593 nan 8.290 nan 0.000 0.451 443 S N 1.460 117.124 115.700 -0.060 0.000 2.562 443 S HA 0.191 4.664 4.470 0.006 0.000 0.281 443 S C -0.603 173.995 174.600 -0.003 0.000 1.333 443 S CA -0.448 57.673 58.200 -0.132 0.000 1.052 443 S CB 0.240 63.266 63.200 -0.289 0.000 0.884 443 S HN 0.420 nan 8.310 nan 0.000 0.506 444 Y N 3.797 124.138 120.300 0.068 0.000 2.788 444 Y HA 0.409 4.963 4.550 0.007 0.000 0.341 444 Y C 0.628 176.580 175.900 0.086 0.000 1.258 444 Y CA -0.092 58.022 58.100 0.023 0.000 1.503 444 Y CB 0.170 38.606 38.460 -0.040 0.000 1.325 444 Y HN 0.777 nan 8.280 nan 0.000 0.614 445 H N -0.649 118.451 119.070 0.049 0.000 2.969 445 H HA 0.568 5.128 4.556 0.007 0.000 0.304 445 H C -1.942 173.349 175.328 -0.062 0.000 1.400 445 H CA -1.450 54.563 56.048 -0.059 0.000 1.182 445 H CB 1.084 30.742 29.762 -0.173 0.000 1.865 445 H HN 0.777 nan 8.280 nan 0.000 0.512 446 K N 0.575 120.898 120.400 -0.128 0.000 2.400 446 K HA 0.467 4.791 4.320 0.006 0.000 0.246 446 K C -0.793 175.661 176.600 -0.242 0.000 0.995 446 K CA -0.884 55.319 56.287 -0.140 0.000 0.840 446 K CB 2.326 34.800 32.500 -0.043 0.000 1.293 446 K HN 0.536 nan 8.250 nan 0.000 0.445 447 H N -0.489 118.583 119.070 0.004 0.000 2.747 447 H HA 0.373 4.933 4.556 0.005 0.000 0.371 447 H C -0.822 174.510 175.328 0.007 0.000 1.161 447 H CA -0.985 55.078 56.048 0.025 0.000 1.167 447 H CB 2.076 31.857 29.762 0.032 0.000 1.732 447 H HN 0.718 nan 8.280 nan 0.000 0.544 448 A N 1.517 124.402 122.820 0.109 0.000 2.409 448 A HA 0.437 4.760 4.320 0.006 0.000 0.262 448 A C 0.869 178.476 177.584 0.039 0.000 1.113 448 A CA 0.198 52.249 52.037 0.024 0.000 0.790 448 A CB -0.015 18.958 19.000 -0.046 0.000 1.046 448 A HN 0.758 nan 8.150 nan 0.000 0.496 449 G N 0.625 109.436 108.800 0.018 0.000 2.572 449 G HA2 0.425 4.388 3.960 0.006 0.000 0.261 449 G HA3 0.425 4.388 3.960 0.006 0.000 0.261 449 G C 0.865 175.792 174.900 0.044 0.000 1.197 449 G CA 0.001 45.134 45.100 0.055 0.000 0.870 449 G HN 1.211 nan 8.290 nan 0.000 0.548 450 G N -1.270 107.595 108.800 0.107 0.000 3.124 450 G HA2 0.358 4.322 3.960 0.006 0.000 0.212 450 G HA3 0.358 4.322 3.960 0.006 0.000 0.212 450 G C -0.349 174.703 174.900 0.253 0.000 1.181 450 G CA 0.003 45.192 45.100 0.149 0.000 0.803 450 G HN 0.322 nan 8.290 nan 0.000 0.529 451 F N -1.443 118.519 119.950 0.019 0.000 2.686 451 F HA 0.644 5.175 4.527 0.007 0.000 0.311 451 F C 0.169 175.970 175.800 0.002 0.000 1.128 451 F CA 0.091 58.106 58.000 0.025 0.000 0.946 451 F CB 1.689 40.700 39.000 0.018 0.000 1.336 451 F HN 0.224 nan 8.300 nan 0.000 0.457 452 G N 1.963 110.619 108.800 -0.239 0.000 2.341 452 G HA2 0.540 4.503 3.960 0.006 0.000 0.299 452 G HA3 0.540 4.503 3.960 0.006 0.000 0.299 452 G C -2.016 172.804 174.900 -0.133 0.000 1.274 452 G CA -0.723 44.332 45.100 -0.075 0.000 0.853 452 G HN 0.498 nan 8.290 nan 0.000 0.493 453 E N -1.751 118.450 120.200 0.003 0.000 2.446 453 E HA 0.417 4.770 4.350 0.006 0.000 0.269 453 E C -0.004 176.718 176.600 0.204 0.000 0.977 453 E CA -0.765 55.672 56.400 0.061 0.000 0.854 453 E CB 0.837 30.580 29.700 0.071 0.000 1.545 453 E HN 0.311 nan 8.360 nan 0.000 0.448 454 Y N 0.729 121.046 120.300 0.029 0.000 2.286 454 Y HA 0.014 4.568 4.550 0.006 0.000 0.293 454 Y C 0.584 176.509 175.900 0.041 0.000 1.124 454 Y CA 0.548 58.667 58.100 0.033 0.000 1.178 454 Y CB -0.080 38.401 38.460 0.036 0.000 1.010 454 Y HN 0.307 nan 8.280 nan 0.000 0.536 455 D N 0.543 121.090 120.400 0.244 0.000 2.382 455 D HA -0.039 4.605 4.640 0.006 0.000 0.240 455 D C -0.059 176.301 176.300 0.100 0.000 1.146 455 D CA 0.177 54.267 54.000 0.150 0.000 0.897 455 D CB 0.472 41.355 40.800 0.138 0.000 1.197 455 D HN 0.007 nan 8.370 nan 0.000 0.432 456 D N 0.045 120.479 120.400 0.056 0.000 2.688 456 D HA 0.052 4.696 4.640 0.006 0.000 0.228 456 D C -0.061 176.251 176.300 0.021 0.000 1.116 456 D CA -0.121 53.899 54.000 0.032 0.000 1.023 456 D CB -0.542 40.269 40.800 0.018 0.000 1.100 456 D HN 0.217 nan 8.370 nan 0.000 0.487 457 S N -0.104 115.618 115.700 0.038 0.000 3.053 457 S HA 0.278 4.752 4.470 0.006 0.000 0.255 457 S C 0.918 175.537 174.600 0.031 0.000 0.976 457 S CA -0.472 57.744 58.200 0.027 0.000 1.159 457 S CB 0.138 63.353 63.200 0.025 0.000 1.110 457 S HN 0.233 nan 8.310 nan 0.000 0.633 458 G N 1.179 109.990 108.800 0.019 0.000 2.353 458 G HA2 0.431 4.394 3.960 0.006 0.000 0.239 458 G HA3 0.431 4.394 3.960 0.006 0.000 0.239 458 G C 1.107 175.940 174.900 -0.112 0.000 1.295 458 G CA -0.110 44.982 45.100 -0.013 0.000 0.884 458 G HN 0.668 nan 8.290 nan 0.000 0.537 459 A N 2.379 125.030 122.820 -0.282 0.000 1.986 459 A HA -0.010 4.314 4.320 0.006 0.000 0.220 459 A C 1.330 178.507 177.584 -0.679 0.000 1.171 459 A CA 1.300 52.977 52.037 -0.602 0.000 0.640 459 A CB -0.222 18.152 19.000 -1.044 0.000 0.811 459 A HN 0.648 nan 8.150 nan 0.000 0.451 460 F N -1.240 118.730 119.950 0.034 0.000 2.735 460 F HA 0.504 5.033 4.527 0.003 0.000 0.308 460 F C 1.104 176.911 175.800 0.012 0.000 1.112 460 F CA -0.082 57.930 58.000 0.020 0.000 1.235 460 F CB 0.009 39.020 39.000 0.018 0.000 1.027 460 F HN 0.443 nan 8.300 nan 0.000 0.528 461 G N 1.491 110.343 108.800 0.087 0.000 2.592 461 G HA2 0.051 4.015 3.960 0.006 0.000 0.684 461 G HA3 0.051 4.015 3.960 0.006 0.000 0.684 461 G C -1.242 173.680 174.900 0.037 0.000 1.291 461 G CA -0.639 44.495 45.100 0.057 0.000 0.891 461 G HN 0.512 nan 8.290 nan 0.000 0.544 462 N N -1.858 116.845 118.700 0.006 0.000 3.185 462 N HA 0.623 5.366 4.740 0.006 0.000 0.238 462 N C -0.068 175.412 175.510 -0.050 0.000 1.451 462 N CA -0.244 52.788 53.050 -0.029 0.000 0.888 462 N CB 1.389 39.864 38.487 -0.021 0.000 1.413 462 N HN 1.251 nan 8.380 nan 0.000 0.511 463 T N -1.608 112.884 114.554 -0.103 0.000 2.770 463 T HA 0.357 4.711 4.350 0.006 0.000 0.281 463 T C 0.593 175.289 174.700 -0.007 0.000 0.981 463 T CA -0.595 61.464 62.100 -0.068 0.000 0.955 463 T CB 0.795 69.585 68.868 -0.130 0.000 1.060 463 T HN 0.426 nan 8.240 nan 0.000 0.531 464 R N 0.363 120.888 120.500 0.040 0.000 2.774 464 R HA 0.233 4.576 4.340 0.006 0.000 0.269 464 R C 0.656 177.024 176.300 0.112 0.000 1.068 464 R CA -0.569 55.566 56.100 0.058 0.000 1.180 464 R CB 0.332 30.665 30.300 0.054 0.000 1.077 464 R HN 0.540 nan 8.270 nan 0.000 0.513 465 R N 0.886 121.426 120.500 0.066 0.000 2.537 465 R HA 0.089 4.433 4.340 0.006 0.000 0.280 465 R C 0.158 176.509 176.300 0.084 0.000 1.058 465 R CA 0.327 56.470 56.100 0.072 0.000 1.057 465 R CB 1.159 31.426 30.300 -0.054 0.000 0.973 465 R HN 0.594 nan 8.270 nan 0.000 0.438 466 S N 0.493 116.261 115.700 0.114 0.000 3.407 466 S HA 0.034 4.508 4.470 0.006 0.000 0.315 466 S C -1.013 173.448 174.600 -0.231 0.000 1.211 466 S CA -0.735 57.411 58.200 -0.090 0.000 1.148 466 S CB 0.648 63.753 63.200 -0.159 0.000 1.511 466 S HN 0.783 nan 8.310 nan 0.000 0.604 467 N N 1.216 119.619 118.700 -0.496 0.000 3.050 467 N HA 0.257 5.001 4.740 0.006 0.000 0.289 467 N C -1.706 173.456 175.510 -0.580 0.000 1.209 467 N CA 0.278 53.072 53.050 -0.427 0.000 1.154 467 N CB -0.417 37.853 38.487 -0.361 0.000 1.444 467 N HN 0.253 nan 8.380 nan 0.000 0.529 468 F N 0.617 120.547 119.950 -0.034 0.000 2.556 468 F HA 0.299 4.830 4.527 0.007 0.000 0.314 468 F C 0.362 176.105 175.800 -0.093 0.000 1.106 468 F CA -0.807 57.162 58.000 -0.052 0.000 0.911 468 F CB 1.309 40.281 39.000 -0.047 0.000 1.190 468 F HN -0.193 nan 8.300 nan 0.000 0.448 469 V N 2.686 122.637 119.914 0.062 0.000 2.924 469 V HA 0.821 4.944 4.120 0.006 0.000 0.305 469 V C 0.163 175.953 176.094 -0.506 0.000 1.073 469 V CA 0.691 62.908 62.300 -0.138 0.000 1.098 469 V CB 0.924 32.701 31.823 -0.077 0.000 1.000 469 V HN 0.960 nan 8.190 nan 0.000 0.484 470 G N 3.163 111.641 108.800 -0.538 0.000 2.488 470 G HA2 0.486 4.450 3.960 0.006 0.000 0.301 470 G HA3 0.486 4.450 3.960 0.006 0.000 0.301 470 G C -0.994 173.738 174.900 -0.280 0.000 1.339 470 G CA 0.142 44.756 45.100 -0.811 0.000 0.803 470 G HN 0.864 nan 8.290 nan 0.000 0.482 471 T N -1.366 113.135 114.554 -0.089 0.000 2.888 471 T HA 0.514 4.867 4.350 0.006 0.000 0.284 471 T C 1.314 175.951 174.700 -0.104 0.000 1.017 471 T CA -0.356 61.743 62.100 -0.002 0.000 1.022 471 T CB 1.257 70.196 68.868 0.118 0.000 1.013 471 T HN 0.730 nan 8.240 nan 0.000 0.465 472 R N 2.147 122.574 120.500 -0.122 0.000 2.312 472 R HA 0.346 4.689 4.340 0.006 0.000 0.205 472 R C 0.137 176.375 176.300 -0.103 0.000 0.904 472 R CA -0.157 55.837 56.100 -0.176 0.000 1.052 472 R CB 0.217 30.401 30.300 -0.193 0.000 1.014 472 R HN 0.297 nan 8.270 nan 0.000 0.503 473 K N 0.590 120.950 120.400 -0.067 0.000 2.164 473 K HA 0.372 4.696 4.320 0.006 0.000 0.258 473 K C 0.080 176.640 176.600 -0.067 0.000 0.951 473 K CA -0.111 56.145 56.287 -0.053 0.000 0.844 473 K CB 1.795 34.274 32.500 -0.034 0.000 1.099 473 K HN 0.212 nan 8.250 nan 0.000 0.435 474 G N 1.882 110.641 108.800 -0.068 0.000 2.160 474 G HA2 -0.265 3.698 3.960 0.006 0.000 0.251 474 G HA3 -0.265 3.698 3.960 0.006 0.000 0.251 474 G C -0.005 174.796 174.900 -0.166 0.000 1.008 474 G CA -0.145 44.900 45.100 -0.091 0.000 0.724 474 G HN 0.442 nan 8.290 nan 0.000 0.514 475 L N 1.085 122.175 121.223 -0.221 0.000 2.410 475 L HA 0.508 4.851 4.340 0.006 0.000 0.273 475 L C 0.459 176.907 176.870 -0.703 0.000 1.152 475 L CA 0.022 54.560 54.840 -0.503 0.000 0.855 475 L CB 0.461 42.168 42.059 -0.588 0.000 1.129 475 L HN 0.467 nan 8.230 nan 0.000 0.463 476 D N 0.709 120.598 120.400 -0.852 0.000 2.610 476 D HA 0.335 4.978 4.640 0.006 0.000 0.271 476 D C -0.737 175.108 176.300 -0.758 0.000 1.174 476 D CA -0.656 52.966 54.000 -0.630 0.000 0.949 476 D CB 0.903 41.609 40.800 -0.155 0.000 1.430 476 D HN 0.366 nan 8.370 nan 0.000 0.467 477 W N 0.581 121.861 121.300 -0.032 0.000 2.128 477 W HA 0.169 4.832 4.660 0.004 0.000 0.356 477 W C -0.486 176.013 176.519 -0.034 0.000 0.891 477 W CA -0.249 57.074 57.345 -0.036 0.000 2.408 477 W CB 0.539 29.979 29.460 -0.034 0.000 1.234 477 W HN 0.491 nan 8.180 nan 0.000 0.597 478 D N -1.140 119.296 120.400 0.060 0.000 2.720 478 D HA 0.067 4.710 4.640 0.006 0.000 0.285 478 D C 0.111 176.406 176.300 -0.009 0.000 1.359 478 D CA -0.059 53.965 54.000 0.041 0.000 0.818 478 D CB -0.531 40.298 40.800 0.048 0.000 1.108 478 D HN -0.145 nan 8.370 nan 0.000 0.474 479 N N 0.448 119.119 118.700 -0.047 0.000 2.495 479 N HA 0.398 5.141 4.740 0.006 0.000 0.294 479 N C 0.194 175.681 175.510 -0.038 0.000 1.276 479 N CA -0.507 52.494 53.050 -0.081 0.000 0.973 479 N CB 1.274 39.657 38.487 -0.172 0.000 1.143 479 N HN 0.018 nan 8.380 nan 0.000 0.589 480 R N -0.224 120.249 120.500 -0.045 0.000 2.596 480 R HA 0.303 4.646 4.340 0.006 0.000 0.267 480 R C -0.018 176.297 176.300 0.024 0.000 1.026 480 R CA -0.571 55.551 56.100 0.036 0.000 1.087 480 R CB 0.944 31.324 30.300 0.134 0.000 1.132 480 R HN 0.420 nan 8.270 nan 0.000 0.531 481 S N 1.249 117.036 115.700 0.145 0.000 2.489 481 S HA 0.217 4.690 4.470 0.006 0.000 0.277 481 S C -0.804 174.007 174.600 0.352 0.000 1.230 481 S CA -0.595 57.744 58.200 0.232 0.000 1.053 481 S CB 0.289 63.712 63.200 0.371 0.000 0.955 481 S HN 0.314 nan 8.310 nan 0.000 0.488 482 Y N 4.429 124.775 120.300 0.078 0.000 2.316 482 Y HA 0.398 4.950 4.550 0.004 0.000 0.331 482 Y C 0.418 176.442 175.900 0.208 0.000 1.083 482 Y CA -1.721 56.394 58.100 0.024 0.000 1.206 482 Y CB 0.133 38.581 38.460 -0.020 0.000 1.195 482 Y HN 0.529 nan 8.280 nan 0.000 0.497 483 F N 1.194 121.206 119.950 0.104 0.000 2.506 483 F HA 0.089 4.619 4.527 0.006 0.000 0.351 483 F C 1.290 177.104 175.800 0.024 0.000 1.136 483 F CA -1.117 56.906 58.000 0.038 0.000 1.298 483 F CB 0.018 39.014 39.000 -0.007 0.000 1.145 483 F HN 0.381 nan 8.300 nan 0.000 0.593 484 T N 0.372 115.032 114.554 0.177 0.000 2.701 484 T HA 0.178 4.531 4.350 0.006 0.000 0.303 484 T C 0.458 175.200 174.700 0.069 0.000 1.030 484 T CA -0.958 61.187 62.100 0.075 0.000 1.010 484 T CB 0.607 69.464 68.868 -0.020 0.000 1.007 484 T HN 0.640 nan 8.240 nan 0.000 0.532 485 N N 0.557 119.277 118.700 0.033 0.000 2.327 485 N HA 0.050 4.793 4.740 0.006 0.000 0.257 485 N C 0.284 175.790 175.510 -0.006 0.000 1.281 485 N CA -0.104 52.965 53.050 0.032 0.000 0.942 485 N CB 0.385 38.897 38.487 0.040 0.000 1.199 485 N HN 0.822 nan 8.380 nan 0.000 0.532 486 D N -3.383 117.022 120.400 0.007 0.000 2.319 486 D HA 0.177 4.821 4.640 0.006 0.000 0.230 486 D C 1.117 177.339 176.300 -0.129 0.000 1.094 486 D CA 0.410 54.382 54.000 -0.047 0.000 0.856 486 D CB -0.602 40.195 40.800 -0.004 0.000 0.915 486 D HN 0.873 nan 8.370 nan 0.000 0.517 487 G N -0.865 107.883 108.800 -0.087 0.000 2.217 487 G HA2 -0.298 3.665 3.960 0.006 0.000 0.246 487 G HA3 -0.298 3.665 3.960 0.006 0.000 0.246 487 G C -0.094 174.761 174.900 -0.074 0.000 0.990 487 G CA -0.009 45.022 45.100 -0.116 0.000 0.627 487 G HN 0.320 nan 8.290 nan 0.000 0.522 488 Y N 1.983 122.280 120.300 -0.005 0.000 2.326 488 Y HA 0.489 5.042 4.550 0.005 0.000 0.333 488 Y C 1.129 177.032 175.900 0.005 0.000 1.240 488 Y CA -0.734 57.366 58.100 -0.000 0.000 1.365 488 Y CB 0.491 38.950 38.460 -0.000 0.000 1.289 488 Y HN 0.102 nan 8.280 nan 0.000 0.548 489 E N 2.082 122.405 120.200 0.206 0.000 2.398 489 E HA 0.036 4.390 4.350 0.006 0.000 0.263 489 E C 0.667 177.321 176.600 0.090 0.000 1.046 489 E CA 0.320 56.789 56.400 0.116 0.000 0.908 489 E CB 0.891 30.644 29.700 0.089 0.000 0.963 489 E HN 0.663 nan 8.360 nan 0.000 0.431 490 I N 0.572 121.188 120.570 0.076 0.000 2.810 490 I HA -0.045 4.129 4.170 0.006 0.000 0.262 490 I C 0.548 176.694 176.117 0.047 0.000 1.131 490 I CA 0.363 61.698 61.300 0.059 0.000 1.453 490 I CB 0.312 38.349 38.000 0.062 0.000 1.161 490 I HN 0.238 nan 8.210 nan 0.000 0.444 491 D N 2.178 122.614 120.400 0.061 0.000 2.253 491 D HA 0.258 4.901 4.640 0.006 0.000 0.249 491 D C -2.267 174.047 176.300 0.024 0.000 1.049 491 D CA -1.274 52.751 54.000 0.042 0.000 0.929 491 D CB 0.955 41.792 40.800 0.062 0.000 1.176 491 D HN -0.047 nan 8.370 nan 0.000 0.437 492 P HA 0.068 nan 4.420 nan 0.000 0.271 492 P C 0.171 177.467 177.300 -0.006 0.000 1.218 492 P CA -0.226 62.870 63.100 -0.006 0.000 0.780 492 P CB 0.718 32.408 31.700 -0.016 0.000 0.901 493 A N 2.997 125.816 122.820 -0.001 0.000 1.948 493 A HA -0.223 4.101 4.320 0.006 0.000 0.220 493 A C 2.152 179.729 177.584 -0.011 0.000 1.177 493 A CA 2.486 54.524 52.037 0.002 0.000 0.636 493 A CB -1.776 17.227 19.000 0.005 0.000 0.815 493 A HN 0.661 nan 8.150 nan 0.000 0.449 494 S N -1.378 114.311 115.700 -0.018 0.000 2.500 494 S HA -0.100 4.373 4.470 0.006 0.000 0.239 494 S C 1.341 175.915 174.600 -0.044 0.000 0.989 494 S CA 1.225 59.410 58.200 -0.026 0.000 0.951 494 S CB -0.115 63.071 63.200 -0.024 0.000 0.759 494 S HN 0.601 nan 8.310 nan 0.000 0.523 495 Q N 0.120 119.885 119.800 -0.058 0.000 2.171 495 Q HA 0.346 4.689 4.340 0.006 0.000 0.218 495 Q C -0.001 175.899 176.000 -0.166 0.000 0.822 495 Q CA -0.003 55.736 55.803 -0.107 0.000 0.987 495 Q CB 0.742 29.419 28.738 -0.101 0.000 1.144 495 Q HN 0.574 nan 8.270 nan 0.000 0.494 496 R N 1.682 122.128 120.500 -0.090 0.000 2.573 496 R HA 0.340 4.683 4.340 0.006 0.000 0.272 496 R C 0.235 176.523 176.300 -0.020 0.000 1.009 496 R CA -0.330 55.738 56.100 -0.054 0.000 1.059 496 R CB 0.782 31.110 30.300 0.047 0.000 1.112 496 R HN 0.115 nan 8.270 nan 0.000 0.517 497 N N -1.636 117.111 118.700 0.079 0.000 3.283 497 N HA 0.063 4.807 4.740 0.006 0.000 0.338 497 N C 0.488 176.095 175.510 0.161 0.000 1.517 497 N CA -0.421 52.696 53.050 0.112 0.000 0.733 497 N CB 0.046 38.597 38.487 0.107 0.000 1.797 497 N HN 0.404 nan 8.380 nan 0.000 0.637 498 S N 0.175 115.948 115.700 0.122 0.000 2.372 498 S HA -0.323 4.151 4.470 0.006 0.000 0.227 498 S C 1.569 176.230 174.600 0.100 0.000 1.044 498 S CA 1.813 60.070 58.200 0.095 0.000 1.050 498 S CB -0.763 62.478 63.200 0.069 0.000 0.901 498 S HN 0.819 nan 8.310 nan 0.000 0.447 499 R N -0.212 120.356 120.500 0.114 0.000 2.240 499 R HA 0.137 4.480 4.340 0.006 0.000 0.203 499 R C 1.020 177.269 176.300 -0.085 0.000 1.011 499 R CA 0.716 56.812 56.100 -0.007 0.000 1.007 499 R CB -0.542 29.709 30.300 -0.083 0.000 0.911 499 R HN 0.500 nan 8.270 nan 0.000 0.468 500 Y N 1.290 121.606 120.300 0.028 0.000 2.461 500 Y HA 0.243 4.796 4.550 0.006 0.000 0.277 500 Y C 0.109 176.026 175.900 0.027 0.000 1.182 500 Y CA 0.103 58.219 58.100 0.027 0.000 1.276 500 Y CB 0.832 39.306 38.460 0.023 0.000 1.087 500 Y HN -0.084 nan 8.280 nan 0.000 0.519 501 T N 0.868 115.508 114.554 0.144 0.000 2.779 501 T HA 0.283 4.636 4.350 0.006 0.000 0.280 501 T C 1.074 175.813 174.700 0.064 0.000 0.987 501 T CA -0.452 61.708 62.100 0.100 0.000 0.966 501 T CB 1.467 70.388 68.868 0.089 0.000 0.933 501 T HN 0.111 nan 8.240 nan 0.000 0.442 502 L N 2.448 123.704 121.223 0.056 0.000 2.023 502 L HA 0.129 4.472 4.340 0.006 0.000 0.205 502 L C 0.994 177.884 176.870 0.033 0.000 1.073 502 L CA 0.999 55.860 54.840 0.034 0.000 0.745 502 L CB 0.007 42.081 42.059 0.024 0.000 0.900 502 L HN 0.507 nan 8.230 nan 0.000 0.435 503 N N -1.190 117.532 118.700 0.037 0.000 2.405 503 N HA 0.324 5.068 4.740 0.006 0.000 0.285 503 N C -0.790 174.741 175.510 0.035 0.000 1.262 503 N CA -0.712 52.356 53.050 0.030 0.000 0.773 503 N CB 1.298 39.795 38.487 0.016 0.000 1.490 503 N HN -0.069 nan 8.380 nan 0.000 0.486 504 R N 0.936 121.455 120.500 0.031 0.000 2.697 504 R HA 0.098 4.442 4.340 0.006 0.000 0.265 504 R C -1.914 174.405 176.300 0.032 0.000 1.009 504 R CA -0.600 55.521 56.100 0.034 0.000 1.099 504 R CB -0.251 30.070 30.300 0.034 0.000 0.965 504 R HN 0.347 nan 8.270 nan 0.000 0.428 505 P HA -0.036 nan 4.420 nan 0.000 0.266 505 P C -0.763 176.549 177.300 0.020 0.000 1.215 505 P CA 0.296 63.415 63.100 0.033 0.000 0.763 505 P CB 0.545 32.265 31.700 0.033 0.000 0.806 506 E N -0.186 120.030 120.200 0.028 0.000 3.370 506 E HA -0.253 4.100 4.350 0.006 0.000 0.291 506 E C 0.829 177.424 176.600 -0.009 0.000 0.916 506 E CA 0.165 56.577 56.400 0.020 0.000 0.981 506 E CB -1.802 27.894 29.700 -0.007 0.000 1.498 506 E HN 0.307 nan 8.360 nan 0.000 0.452 507 L N 0.688 121.904 121.223 -0.011 0.000 2.046 507 L HA -0.024 4.319 4.340 0.006 0.000 0.208 507 L C 0.878 177.714 176.870 -0.057 0.000 1.077 507 L CA 1.742 56.559 54.840 -0.038 0.000 0.747 507 L CB 0.135 42.179 42.059 -0.024 0.000 0.896 507 L HN 0.178 nan 8.230 nan 0.000 0.432 508 I N 0.347 120.882 120.570 -0.059 0.000 2.365 508 I HA 0.498 4.672 4.170 0.006 0.000 0.291 508 I C 0.741 176.798 176.117 -0.099 0.000 1.004 508 I CA 0.331 61.534 61.300 -0.161 0.000 1.311 508 I CB 0.003 37.820 38.000 -0.305 0.000 1.401 508 I HN 0.283 nan 8.210 nan 0.000 0.491 509 G N 4.732 113.462 108.800 -0.116 0.000 2.664 509 G HA2 0.190 4.153 3.960 0.006 0.000 0.303 509 G HA3 0.190 4.153 3.960 0.006 0.000 0.303 509 G C 0.064 174.980 174.900 0.027 0.000 1.243 509 G CA -0.481 44.652 45.100 0.055 0.000 0.826 509 G HN 0.500 nan 8.290 nan 0.000 0.498 510 N N -0.348 118.394 118.700 0.071 0.000 2.463 510 N HA 0.134 4.877 4.740 0.006 0.000 0.181 510 N C 0.238 175.757 175.510 0.014 0.000 1.078 510 N CA 0.596 53.676 53.050 0.050 0.000 0.902 510 N CB 0.650 39.171 38.487 0.058 0.000 0.970 510 N HN 0.460 nan 8.380 nan 0.000 0.451 511 E N 0.066 120.266 120.200 -0.001 0.000 2.293 511 E HA 0.247 4.600 4.350 0.006 0.000 0.270 511 E C -1.311 175.270 176.600 -0.031 0.000 0.879 511 E CA -0.622 55.776 56.400 -0.004 0.000 0.756 511 E CB 1.365 31.076 29.700 0.018 0.000 1.208 511 E HN -0.111 nan 8.360 nan 0.000 0.428 512 T N 5.165 119.695 114.554 -0.040 0.000 2.733 512 T HA 0.433 4.786 4.350 0.006 0.000 0.294 512 T C -0.500 174.141 174.700 -0.099 0.000 0.956 512 T CA -0.617 61.440 62.100 -0.071 0.000 0.987 512 T CB 0.307 69.132 68.868 -0.072 0.000 0.920 512 T HN 0.398 nan 8.240 nan 0.000 0.470 513 R N 3.430 123.862 120.500 -0.113 0.000 2.687 513 R HA 0.454 4.797 4.340 0.006 0.000 0.265 513 R C -3.395 172.832 176.300 -0.122 0.000 1.048 513 R CA -1.407 54.589 56.100 -0.174 0.000 0.884 513 R CB -0.154 30.139 30.300 -0.011 0.000 1.258 513 R HN 0.411 nan 8.270 nan 0.000 0.469 514 P HA 0.342 nan 4.420 nan 0.000 0.278 514 P C -0.561 176.824 177.300 0.140 0.000 1.266 514 P CA -0.612 62.499 63.100 0.018 0.000 0.807 514 P CB 0.544 32.259 31.700 0.025 0.000 1.094 515 W N 1.699 123.032 121.300 0.056 0.000 2.409 515 W HA 0.059 4.723 4.660 0.006 0.000 0.338 515 W C 0.938 177.531 176.519 0.123 0.000 1.273 515 W CA 1.001 58.390 57.345 0.072 0.000 1.299 515 W CB -0.188 29.296 29.460 0.039 0.000 1.192 515 W HN 0.551 nan 8.180 nan 0.000 0.565 516 N N 2.497 121.411 118.700 0.356 0.000 2.710 516 N HA 0.540 5.283 4.740 0.006 0.000 0.257 516 N C -2.087 173.508 175.510 0.142 0.000 1.327 516 N CA -1.026 52.179 53.050 0.258 0.000 0.861 516 N CB 1.291 39.962 38.487 0.308 0.000 1.532 516 N HN 0.387 nan 8.380 nan 0.000 0.499 517 I N 0.450 121.057 120.570 0.061 0.000 2.460 517 I HA 0.519 4.693 4.170 0.006 0.000 0.298 517 I C -0.698 175.362 176.117 -0.094 0.000 0.989 517 I CA -0.579 60.717 61.300 -0.006 0.000 1.173 517 I CB 1.620 39.614 38.000 -0.010 0.000 1.338 517 I HN 0.655 nan 8.210 nan 0.000 0.456 518 S N 7.321 122.956 115.700 -0.108 0.000 2.489 518 S HA 0.625 5.098 4.470 0.006 0.000 0.277 518 S C -0.425 174.078 174.600 -0.162 0.000 1.230 518 S CA -0.453 57.653 58.200 -0.158 0.000 1.053 518 S CB 0.692 63.816 63.200 -0.127 0.000 0.955 518 S HN 0.385 nan 8.310 nan 0.000 0.488 519 L N 2.435 123.522 121.223 -0.227 0.000 2.341 519 L HA 0.536 4.880 4.340 0.006 0.000 0.254 519 L C -0.191 176.543 176.870 -0.227 0.000 1.040 519 L CA -1.189 53.520 54.840 -0.218 0.000 0.837 519 L CB 1.423 43.329 42.059 -0.254 0.000 1.425 519 L HN 0.421 nan 8.230 nan 0.000 0.414 520 N N -0.050 118.607 118.700 -0.071 0.000 2.530 520 N HA 0.295 5.039 4.740 0.006 0.000 0.277 520 N C -1.322 174.196 175.510 0.014 0.000 1.168 520 N CA -0.084 53.006 53.050 0.067 0.000 0.979 520 N CB 0.906 39.571 38.487 0.297 0.000 1.141 520 N HN 0.256 nan 8.380 nan 0.000 0.459 521 Y N 1.101 121.529 120.300 0.213 0.000 2.361 521 Y HA 0.465 5.019 4.550 0.006 0.000 0.332 521 Y C 0.767 176.792 175.900 0.207 0.000 1.101 521 Y CA -0.784 57.423 58.100 0.178 0.000 1.137 521 Y CB 0.957 39.489 38.460 0.119 0.000 1.207 521 Y HN 0.298 nan 8.280 nan 0.000 0.463 522 I N 1.777 122.546 120.570 0.332 0.000 2.689 522 I HA 0.695 4.868 4.170 0.006 0.000 0.299 522 I C -1.343 175.008 176.117 0.391 0.000 1.059 522 I CA -1.075 60.359 61.300 0.223 0.000 1.055 522 I CB 2.544 40.523 38.000 -0.035 0.000 1.243 522 I HN 0.602 nan 8.210 nan 0.000 0.425 523 I N 3.512 124.279 120.570 0.329 0.000 2.509 523 I HA 0.448 4.622 4.170 0.006 0.000 0.293 523 I C -0.545 175.548 176.117 -0.039 0.000 1.020 523 I CA -0.821 60.612 61.300 0.222 0.000 1.088 523 I CB 1.698 39.755 38.000 0.095 0.000 1.267 523 I HN 0.638 nan 8.210 nan 0.000 0.430 524 K N 5.848 125.951 120.400 -0.495 0.000 2.349 524 K HA 0.237 4.560 4.320 0.006 0.000 0.288 524 K C 0.201 176.545 176.600 -0.427 0.000 1.058 524 K CA 0.010 55.671 56.287 -1.043 0.000 0.953 524 K CB 0.976 32.744 32.500 -1.220 0.000 0.997 524 K HN 0.467 nan 8.250 nan 0.000 0.477 525 V N 1.145 120.814 119.914 -0.407 0.000 3.572 525 V HA 0.305 4.429 4.120 0.006 0.000 0.260 525 V C -0.084 175.910 176.094 -0.166 0.000 1.324 525 V CA 0.371 62.533 62.300 -0.231 0.000 1.068 525 V CB -0.847 30.740 31.823 -0.394 0.000 0.837 525 V HN 0.739 nan 8.190 nan 0.000 0.450 526 K N -0.366 119.896 120.400 -0.229 0.000 2.579 526 K HA 0.555 4.879 4.320 0.006 0.000 0.284 526 K C -0.990 175.506 176.600 -0.174 0.000 0.990 526 K CA -0.823 55.372 56.287 -0.154 0.000 0.880 526 K CB 1.682 34.114 32.500 -0.114 0.000 1.488 526 K HN 0.153 nan 8.250 nan 0.000 0.425 527 E N 0.000 120.132 120.200 -0.113 0.000 2.725 527 E HA 0.000 4.354 4.350 0.006 0.000 0.291 527 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 527 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 527 E HN 0.000 nan 8.360 nan 0.000 0.440