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 1d01_1_D DATA FIRST_RESID 334 DATA SEQUENCE AMADLEQKVL EMEASTYDGV FIWKISDFPR KRQEAVAGRI PAIFSPAFYT DATA SEQUENCE SRYGYKMCLR IYLNGDGTGR GTHLSLFFVV MKGPNDALLR WPFNQKVTLM DATA SEQUENCE LLDQNNREHV IDAFRPDVTS SSFQRPVNDM NIASGCPLFC PVSKMEAKNS DATA SEQUENCE YVRDDAIFIK AIVDLTGL 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 334 A HA 0.000 nan 4.320 nan 0.000 0.244 334 A C 0.000 177.586 177.584 0.004 0.000 1.274 334 A CA 0.000 52.038 52.037 0.002 0.000 0.836 334 A CB 0.000 19.001 19.000 0.001 0.000 0.831 335 M N 0.128 119.731 119.600 0.004 0.000 2.236 335 M HA 0.594 5.073 4.480 -0.003 0.000 0.266 335 M C 2.383 178.687 176.300 0.007 0.000 1.070 335 M CA 2.435 57.739 55.300 0.007 0.000 1.137 335 M CB -2.045 30.559 32.600 0.006 0.000 1.378 335 M HN 1.609 nan 8.290 nan 0.000 0.426 336 A N 1.348 124.171 122.820 0.005 0.000 1.933 336 A HA 0.043 4.361 4.320 -0.003 0.000 0.218 336 A C 2.025 179.612 177.584 0.005 0.000 1.175 336 A CA 2.401 54.441 52.037 0.005 0.000 0.628 336 A CB -1.804 17.197 19.000 0.001 0.000 0.814 336 A HN 0.810 nan 8.150 nan 0.000 0.444 337 D N -0.285 120.117 120.400 0.004 0.000 2.117 337 D HA -0.051 4.587 4.640 -0.003 0.000 0.197 337 D C 1.946 178.252 176.300 0.009 0.000 0.987 337 D CA 1.626 55.628 54.000 0.004 0.000 0.829 337 D CB -0.465 40.336 40.800 0.002 0.000 0.961 337 D HN 0.354 nan 8.370 nan 0.000 0.460 338 L N 0.674 121.904 121.223 0.011 0.000 2.056 338 L HA 0.102 4.441 4.340 -0.003 0.000 0.207 338 L C 2.838 179.720 176.870 0.019 0.000 1.078 338 L CA 2.797 57.646 54.840 0.015 0.000 0.749 338 L CB -0.789 41.279 42.059 0.014 0.000 0.901 338 L HN 0.392 nan 8.230 nan 0.000 0.433 339 E N -0.824 119.387 120.200 0.017 0.000 2.110 339 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 339 E C 2.115 178.729 176.600 0.024 0.000 0.988 339 E CA 1.890 58.303 56.400 0.021 0.000 0.804 339 E CB -1.242 28.469 29.700 0.018 0.000 0.745 339 E HN 0.729 nan 8.360 nan 0.000 0.458 340 Q N -0.212 119.599 119.800 0.019 0.000 2.046 340 Q HA -0.041 4.297 4.340 -0.003 0.000 0.200 340 Q C 2.667 178.684 176.000 0.027 0.000 0.975 340 Q CA 3.131 58.945 55.803 0.019 0.000 0.836 340 Q CB -1.325 27.418 28.738 0.008 0.000 0.896 340 Q HN 0.875 nan 8.270 nan 0.000 0.428 341 K N 0.097 120.514 120.400 0.028 0.000 2.097 341 K HA 0.075 4.393 4.320 -0.003 0.000 0.206 341 K C 2.427 179.056 176.600 0.048 0.000 1.049 341 K CA 1.439 57.748 56.287 0.037 0.000 0.933 341 K CB -1.106 31.414 32.500 0.033 0.000 0.717 341 K HN 0.466 nan 8.250 nan 0.000 0.442 342 V N 0.738 120.678 119.914 0.043 0.000 2.358 342 V HA -0.190 3.929 4.120 -0.003 0.000 0.246 342 V C 2.482 178.611 176.094 0.058 0.000 1.047 342 V CA 1.429 63.758 62.300 0.048 0.000 1.035 342 V CB -0.389 31.458 31.823 0.040 0.000 0.658 342 V HN 0.438 nan 8.190 nan 0.000 0.452 343 L N 0.708 121.963 121.223 0.054 0.000 2.046 343 L HA -0.120 4.218 4.340 -0.003 0.000 0.208 343 L C 2.869 179.785 176.870 0.077 0.000 1.077 343 L CA 2.461 57.339 54.840 0.063 0.000 0.747 343 L CB -1.379 40.712 42.059 0.054 0.000 0.896 343 L HN 0.523 nan 8.230 nan 0.000 0.432 344 E N -0.710 119.532 120.200 0.070 0.000 2.051 344 E HA -0.237 4.111 4.350 -0.003 0.000 0.192 344 E C 2.091 178.760 176.600 0.114 0.000 0.991 344 E CA 1.859 58.306 56.400 0.079 0.000 0.799 344 E CB -0.758 28.981 29.700 0.065 0.000 0.748 344 E HN 0.544 nan 8.360 nan 0.000 0.449 345 M N -0.273 119.394 119.600 0.112 0.000 2.117 345 M HA -0.102 4.376 4.480 -0.003 0.000 0.262 345 M C 2.517 178.900 176.300 0.139 0.000 1.065 345 M CA 2.030 57.410 55.300 0.134 0.000 1.114 345 M CB -0.160 32.502 32.600 0.103 0.000 1.361 345 M HN 0.510 nan 8.290 nan 0.000 0.408 346 E N 0.547 120.815 120.200 0.113 0.000 2.118 346 E HA -0.193 4.156 4.350 -0.003 0.000 0.195 346 E C 1.750 178.429 176.600 0.132 0.000 0.992 346 E CA 1.431 57.897 56.400 0.109 0.000 0.804 346 E CB 0.063 29.815 29.700 0.088 0.000 0.741 346 E HN 0.507 nan 8.360 nan 0.000 0.458 347 A N 0.726 123.638 122.820 0.154 0.000 2.195 347 A HA 0.078 4.396 4.320 -0.003 0.000 0.210 347 A C 1.132 178.889 177.584 0.289 0.000 1.165 347 A CA 0.384 52.549 52.037 0.213 0.000 0.806 347 A CB -0.096 19.046 19.000 0.236 0.000 0.847 347 A HN 0.317 nan 8.150 nan 0.000 0.482 348 S N 0.543 116.374 115.700 0.218 0.000 2.572 348 S HA 0.437 4.906 4.470 -0.003 0.000 0.279 348 S C 0.197 174.892 174.600 0.159 0.000 1.341 348 S CA 0.359 58.667 58.200 0.180 0.000 1.043 348 S CB 0.598 63.893 63.200 0.158 0.000 0.887 348 S HN 0.833 nan 8.310 nan 0.000 0.516 349 T N -0.902 113.705 114.554 0.089 0.000 2.896 349 T HA 0.594 4.942 4.350 -0.003 0.000 0.297 349 T C -1.060 173.599 174.700 -0.068 0.000 1.108 349 T CA -0.756 61.426 62.100 0.137 0.000 1.004 349 T CB 0.979 69.992 68.868 0.242 0.000 1.159 349 T HN 0.607 nan 8.240 nan 0.000 0.499 350 Y N 0.466 120.914 120.300 0.248 0.000 2.715 350 Y HA 0.283 4.831 4.550 -0.003 0.000 0.255 350 Y C 0.612 176.628 175.900 0.194 0.000 1.139 350 Y CA -0.865 57.364 58.100 0.215 0.000 1.151 350 Y CB 0.547 39.032 38.460 0.041 0.000 1.201 350 Y HN 0.819 nan 8.280 nan 0.000 0.556 351 D N -2.230 118.349 120.400 0.298 0.000 2.563 351 D HA 0.244 4.882 4.640 -0.003 0.000 0.237 351 D C 1.620 178.066 176.300 0.245 0.000 1.282 351 D CA 0.278 54.419 54.000 0.235 0.000 0.816 351 D CB 0.247 41.152 40.800 0.174 0.000 1.066 351 D HN 0.233 nan 8.370 nan 0.000 0.501 352 G N -0.281 108.725 108.800 0.343 0.000 2.184 352 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.264 352 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.264 352 G C 0.019 175.131 174.900 0.353 0.000 0.975 352 G CA 0.447 45.794 45.100 0.411 0.000 0.642 352 G HN 0.435 nan 8.290 nan 0.000 0.536 353 V N 0.549 120.594 119.914 0.218 0.000 2.417 353 V HA 0.775 4.893 4.120 -0.003 0.000 0.291 353 V C -0.495 175.584 176.094 -0.024 0.000 1.024 353 V CA -0.742 61.603 62.300 0.075 0.000 0.861 353 V CB 1.621 33.480 31.823 0.060 0.000 0.985 353 V HN 0.374 nan 8.190 nan 0.000 0.436 354 F N 5.658 125.360 119.950 -0.414 0.000 2.569 354 F HA 0.706 5.231 4.527 -0.003 0.000 0.312 354 F C -0.759 174.895 175.800 -0.244 0.000 1.109 354 F CA -0.862 56.817 58.000 -0.534 0.000 0.919 354 F CB 1.605 39.763 39.000 -1.403 0.000 1.211 354 F HN 0.327 nan 8.300 nan 0.000 0.446 355 I N 5.095 125.206 120.570 -0.765 0.000 2.410 355 I HA 0.159 4.327 4.170 -0.003 0.000 0.286 355 I C -1.616 174.154 176.117 -0.579 0.000 1.009 355 I CA -0.649 60.401 61.300 -0.417 0.000 1.111 355 I CB 1.332 39.228 38.000 -0.174 0.000 1.262 355 I HN 0.593 nan 8.210 nan 0.000 0.443 356 W N 8.696 129.735 121.300 -0.434 0.000 2.283 356 W HA 0.351 5.009 4.660 -0.004 0.000 0.317 356 W C -0.286 176.142 176.519 -0.152 0.000 1.042 356 W CA -1.524 55.671 57.345 -0.250 0.000 1.348 356 W CB 0.804 30.306 29.460 0.071 0.000 1.216 356 W HN 0.335 nan 8.180 nan 0.000 0.404 357 K N 6.944 127.338 120.400 -0.009 0.000 2.285 357 K HA 0.340 4.658 4.320 -0.003 0.000 0.286 357 K C -0.580 175.782 176.600 -0.397 0.000 1.072 357 K CA -0.290 55.728 56.287 -0.448 0.000 0.913 357 K CB 0.315 32.551 32.500 -0.439 0.000 1.067 357 K HN 0.532 nan 8.250 nan 0.000 0.479 358 I N 4.016 124.246 120.570 -0.568 0.000 2.337 358 I HA 0.100 4.268 4.170 -0.003 0.000 0.285 358 I C -0.048 175.920 176.117 -0.247 0.000 1.041 358 I CA -0.377 60.661 61.300 -0.436 0.000 1.199 358 I CB 1.510 39.166 38.000 -0.574 0.000 1.370 358 I HN 0.585 nan 8.210 nan 0.000 0.470 359 S N 3.826 119.439 115.700 -0.146 0.000 2.686 359 S HA 0.148 4.616 4.470 -0.003 0.000 0.270 359 S C 0.545 175.142 174.600 -0.006 0.000 1.194 359 S CA -0.412 57.743 58.200 -0.075 0.000 0.990 359 S CB 0.568 63.736 63.200 -0.054 0.000 1.029 359 S HN 0.699 nan 8.310 nan 0.000 0.560 360 D N -0.265 120.145 120.400 0.017 0.000 2.751 360 D HA -0.177 4.461 4.640 -0.003 0.000 0.233 360 D C 0.310 176.627 176.300 0.029 0.000 1.149 360 D CA 0.239 54.251 54.000 0.020 0.000 0.682 360 D CB -0.671 40.130 40.800 0.001 0.000 1.068 360 D HN 0.496 nan 8.370 nan 0.000 0.429 361 F N 0.106 120.013 119.950 -0.073 0.000 2.065 361 F HA -0.124 4.402 4.527 -0.002 0.000 0.298 361 F C 0.065 175.839 175.800 -0.043 0.000 1.112 361 F CA 2.198 60.154 58.000 -0.073 0.000 1.212 361 F CB -1.508 37.446 39.000 -0.076 0.000 0.975 361 F HN 0.178 nan 8.300 nan 0.000 0.476 362 P HA -0.274 nan 4.420 nan 0.000 0.214 362 P C 1.953 179.111 177.300 -0.237 0.000 1.163 362 P CA 2.913 65.887 63.100 -0.211 0.000 0.889 362 P CB -0.516 31.163 31.700 -0.035 0.000 0.790 363 R N -0.433 119.982 120.500 -0.142 0.000 2.073 363 R HA -0.169 4.169 4.340 -0.003 0.000 0.234 363 R C 2.537 178.750 176.300 -0.145 0.000 1.134 363 R CA 2.250 58.283 56.100 -0.112 0.000 0.952 363 R CB -0.583 29.680 30.300 -0.061 0.000 0.850 363 R HN 0.244 nan 8.270 nan 0.000 0.433 364 K N -0.209 120.087 120.400 -0.173 0.000 2.147 364 K HA -0.125 4.193 4.320 -0.003 0.000 0.205 364 K C 2.303 178.762 176.600 -0.235 0.000 1.049 364 K CA 0.866 57.055 56.287 -0.163 0.000 0.936 364 K CB -0.138 32.285 32.500 -0.128 0.000 0.722 364 K HN 0.058 nan 8.250 nan 0.000 0.446 365 R N 1.125 121.365 120.500 -0.433 0.000 2.075 365 R HA -0.096 4.242 4.340 -0.003 0.000 0.232 365 R C 2.140 178.307 176.300 -0.221 0.000 1.126 365 R CA 1.407 57.238 56.100 -0.449 0.000 0.963 365 R CB -0.140 29.675 30.300 -0.809 0.000 0.858 365 R HN 0.219 nan 8.270 nan 0.000 0.435 366 Q N 0.898 120.586 119.800 -0.187 0.000 2.079 366 Q HA -0.126 4.212 4.340 -0.003 0.000 0.200 366 Q C 1.783 177.742 176.000 -0.070 0.000 0.974 366 Q CA 1.525 57.266 55.803 -0.104 0.000 0.840 366 Q CB -0.059 28.628 28.738 -0.085 0.000 0.898 366 Q HN 0.482 nan 8.270 nan 0.000 0.430 367 E N -0.223 119.933 120.200 -0.073 0.000 2.204 367 E HA -0.132 4.216 4.350 -0.003 0.000 0.195 367 E C 1.711 178.294 176.600 -0.030 0.000 0.990 367 E CA 0.834 57.207 56.400 -0.044 0.000 0.821 367 E CB -0.005 29.669 29.700 -0.043 0.000 0.750 367 E HN 0.309 nan 8.360 nan 0.000 0.477 368 A N 0.846 123.643 122.820 -0.039 0.000 1.898 368 A HA -0.055 4.264 4.320 -0.003 0.000 0.214 368 A C 2.471 180.065 177.584 0.017 0.000 1.183 368 A CA 0.598 52.633 52.037 -0.003 0.000 0.622 368 A CB -0.386 18.613 19.000 -0.002 0.000 0.824 368 A HN 0.097 nan 8.150 nan 0.000 0.444 369 V N 0.095 120.007 119.914 -0.005 0.000 2.343 369 V HA -0.217 3.901 4.120 -0.003 0.000 0.247 369 V C 2.934 179.034 176.094 0.009 0.000 1.051 369 V CA 1.875 64.179 62.300 0.007 0.000 1.036 369 V CB -1.100 30.717 31.823 -0.010 0.000 0.654 369 V HN 0.572 nan 8.190 nan 0.000 0.451 370 A N -0.628 122.191 122.820 -0.002 0.000 2.119 370 A HA 0.272 4.590 4.320 -0.003 0.000 0.217 370 A C 2.124 179.714 177.584 0.011 0.000 1.153 370 A CA 1.311 53.349 52.037 0.001 0.000 0.692 370 A CB -0.617 18.379 19.000 -0.008 0.000 0.799 370 A HN 1.251 nan 8.150 nan 0.000 0.458 371 G N -1.076 107.735 108.800 0.018 0.000 2.159 371 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.256 371 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.256 371 G C 1.067 175.979 174.900 0.020 0.000 0.977 371 G CA 0.685 45.803 45.100 0.029 0.000 0.652 371 G HN 0.549 nan 8.290 nan 0.000 0.531 372 R N -0.420 120.085 120.500 0.008 0.000 2.090 372 R HA 0.243 4.582 4.340 -0.003 0.000 0.228 372 R C 1.025 177.326 176.300 0.001 0.000 1.110 372 R CA 1.274 57.376 56.100 0.003 0.000 0.973 372 R CB 0.148 30.446 30.300 -0.004 0.000 0.869 372 R HN 0.501 nan 8.270 nan 0.000 0.440 373 I N 1.884 122.452 120.570 -0.003 0.000 2.796 373 I HA 0.143 4.312 4.170 -0.003 0.000 0.279 373 I C -1.820 174.283 176.117 -0.024 0.000 1.289 373 I CA -1.498 59.796 61.300 -0.011 0.000 1.021 373 I CB 2.104 40.098 38.000 -0.010 0.000 1.414 373 I HN -0.102 nan 8.210 nan 0.000 0.562 374 P HA -0.091 nan 4.420 nan 0.000 0.216 374 P C 0.525 177.680 177.300 -0.241 0.000 1.150 374 P CA 1.072 64.162 63.100 -0.016 0.000 0.837 374 P CB 0.704 32.461 31.700 0.094 0.000 0.786 375 A N -0.783 121.817 122.820 -0.367 0.000 2.469 375 A HA 0.749 5.067 4.320 -0.003 0.000 0.299 375 A C -0.765 176.744 177.584 -0.124 0.000 1.098 375 A CA -0.747 50.975 52.037 -0.524 0.000 0.737 375 A CB 1.322 19.687 19.000 -1.059 0.000 1.312 375 A HN -0.036 nan 8.150 nan 0.000 0.414 376 I N 0.315 120.875 120.570 -0.016 0.000 2.730 376 I HA 0.475 4.644 4.170 -0.003 0.000 0.298 376 I C -1.386 174.911 176.117 0.300 0.000 1.089 376 I CA -0.377 61.059 61.300 0.227 0.000 1.041 376 I CB 2.180 40.328 38.000 0.247 0.000 1.235 376 I HN 0.564 nan 8.210 nan 0.000 0.423 377 F N 2.356 122.390 119.950 0.141 0.000 2.432 377 F HA 0.493 5.018 4.527 -0.004 0.000 0.329 377 F C 0.750 176.436 175.800 -0.191 0.000 1.076 377 F CA -0.448 57.536 58.000 -0.026 0.000 1.018 377 F CB 1.962 40.906 39.000 -0.093 0.000 1.201 377 F HN 0.417 nan 8.300 nan 0.000 0.489 378 S N 1.780 117.134 115.700 -0.576 0.000 2.722 378 S HA 0.766 5.234 4.470 -0.003 0.000 0.292 378 S C -2.813 171.514 174.600 -0.455 0.000 1.135 378 S CA -1.483 56.083 58.200 -1.057 0.000 1.003 378 S CB 1.705 63.734 63.200 -1.952 0.000 1.067 378 S HN 0.256 nan 8.310 nan 0.000 0.546 379 P HA 0.417 nan 4.420 nan 0.000 0.274 379 P C -0.947 176.137 177.300 -0.361 0.000 1.260 379 P CA -0.444 62.553 63.100 -0.172 0.000 0.793 379 P CB 0.210 31.930 31.700 0.032 0.000 1.048 380 A N 0.606 123.255 122.820 -0.286 0.000 2.293 380 A HA 0.713 5.031 4.320 -0.003 0.000 0.302 380 A C -0.512 176.819 177.584 -0.422 0.000 1.119 380 A CA -0.194 51.585 52.037 -0.431 0.000 0.823 380 A CB -0.340 18.413 19.000 -0.411 0.000 1.097 380 A HN 0.557 nan 8.150 nan 0.000 0.491 381 F N -1.009 118.450 119.950 -0.819 0.000 2.692 381 F HA 0.864 5.389 4.527 -0.003 0.000 0.320 381 F C -1.619 173.724 175.800 -0.763 0.000 1.123 381 F CA -1.368 56.253 58.000 -0.631 0.000 0.961 381 F CB 1.153 39.884 39.000 -0.448 0.000 1.383 381 F HN 0.465 nan 8.300 nan 0.000 0.483 382 Y N -0.796 119.399 120.300 -0.175 0.000 2.576 382 Y HA 0.430 4.979 4.550 -0.003 0.000 0.346 382 Y C 1.209 177.179 175.900 0.117 0.000 1.018 382 Y CA -0.651 57.379 58.100 -0.116 0.000 1.050 382 Y CB 1.948 40.346 38.460 -0.103 0.000 1.280 382 Y HN 0.775 nan 8.280 nan 0.000 0.474 383 T N -2.955 111.802 114.554 0.339 0.000 2.985 383 T HA 0.173 4.521 4.350 -0.003 0.000 0.266 383 T C 0.418 175.297 174.700 0.298 0.000 1.076 383 T CA 0.981 63.286 62.100 0.342 0.000 1.135 383 T CB -0.248 68.868 68.868 0.413 0.000 0.890 383 T HN 0.610 nan 8.240 nan 0.000 0.480 384 S N -0.869 115.018 115.700 0.311 0.000 2.643 384 S HA 0.605 5.073 4.470 -0.003 0.000 0.270 384 S C 0.303 175.055 174.600 0.255 0.000 1.166 384 S CA -0.995 57.353 58.200 0.247 0.000 0.815 384 S CB 1.976 65.279 63.200 0.171 0.000 1.139 384 S HN 0.015 nan 8.310 nan 0.000 0.472 385 R N 0.000 120.533 120.500 0.056 0.000 2.139 385 R HA -0.001 4.337 4.340 -0.003 0.000 0.243 385 R C 0.103 176.069 176.300 -0.557 0.000 1.145 385 R CA 1.947 57.823 56.100 -0.373 0.000 0.976 385 R CB -0.711 29.236 30.300 -0.589 0.000 0.866 385 R HN 0.775 nan 8.270 nan 0.000 0.449 386 Y N -1.684 118.631 120.300 0.026 0.000 2.696 386 Y HA 0.446 4.994 4.550 -0.003 0.000 0.255 386 Y C 0.816 176.740 175.900 0.041 0.000 1.103 386 Y CA -0.291 57.817 58.100 0.013 0.000 1.126 386 Y CB 0.714 39.160 38.460 -0.024 0.000 1.197 386 Y HN 0.085 nan 8.280 nan 0.000 0.574 387 G N -0.812 108.109 108.800 0.203 0.000 2.574 387 G HA2 0.226 4.185 3.960 -0.003 0.000 0.248 387 G HA3 0.226 4.185 3.960 -0.003 0.000 0.248 387 G C -0.922 174.070 174.900 0.153 0.000 1.422 387 G CA -0.563 44.601 45.100 0.108 0.000 1.051 387 G HN 0.149 nan 8.290 nan 0.000 0.560 388 Y N -0.015 120.413 120.300 0.213 0.000 2.578 388 Y HA 0.242 4.790 4.550 -0.003 0.000 0.339 388 Y C 1.003 176.932 175.900 0.048 0.000 1.231 388 Y CA 0.453 58.659 58.100 0.178 0.000 1.461 388 Y CB 0.697 39.295 38.460 0.230 0.000 1.323 388 Y HN 0.214 nan 8.280 nan 0.000 0.590 389 K N 3.998 124.448 120.400 0.083 0.000 2.185 389 K HA 0.624 4.942 4.320 -0.003 0.000 0.269 389 K C -1.244 175.045 176.600 -0.518 0.000 0.987 389 K CA -0.363 55.687 56.287 -0.396 0.000 0.865 389 K CB 0.561 32.929 32.500 -0.219 0.000 1.090 389 K HN 0.748 nan 8.250 nan 0.000 0.450 390 M N 2.843 121.905 119.600 -0.896 0.000 2.618 390 M HA 0.466 4.944 4.480 -0.003 0.000 0.281 390 M C -1.006 174.691 176.300 -1.005 0.000 1.267 390 M CA -0.931 53.754 55.300 -1.025 0.000 0.845 390 M CB 2.067 33.922 32.600 -1.240 0.000 1.732 390 M HN 0.890 nan 8.290 nan 0.000 0.461 391 C N -0.480 118.358 119.300 -0.769 0.000 3.332 391 C HA 0.879 5.337 4.460 -0.003 0.000 0.329 391 C C -1.702 173.084 174.990 -0.340 0.000 1.434 391 C CA -1.075 57.659 59.018 -0.473 0.000 1.314 391 C CB 0.904 28.421 27.740 -0.371 0.000 1.664 391 C HN 0.947 nan 8.230 nan 0.000 0.457 392 L N 1.107 122.150 121.223 -0.299 0.000 2.333 392 L HA 0.772 5.110 4.340 -0.003 0.000 0.269 392 L C -0.131 176.580 176.870 -0.265 0.000 1.010 392 L CA -0.584 54.164 54.840 -0.153 0.000 0.818 392 L CB 1.700 43.778 42.059 0.031 0.000 1.306 392 L HN 0.862 nan 8.230 nan 0.000 0.430 393 R N 2.016 122.469 120.500 -0.078 0.000 2.575 393 R HA 0.714 5.053 4.340 -0.003 0.000 0.293 393 R C -1.746 174.684 176.300 0.217 0.000 0.983 393 R CA -0.494 55.508 56.100 -0.164 0.000 0.887 393 R CB 2.276 32.305 30.300 -0.451 0.000 1.184 393 R HN 0.679 nan 8.270 nan 0.000 0.445 394 I N 3.195 123.910 120.570 0.242 0.000 2.686 394 I HA 0.395 4.564 4.170 -0.003 0.000 0.295 394 I C -1.684 174.547 176.117 0.189 0.000 1.114 394 I CA -0.972 60.493 61.300 0.275 0.000 1.038 394 I CB 1.813 39.933 38.000 0.199 0.000 1.238 394 I HN 0.691 nan 8.210 nan 0.000 0.420 395 Y N 7.006 127.399 120.300 0.155 0.000 2.402 395 Y HA 0.351 4.898 4.550 -0.004 0.000 0.332 395 Y C 0.841 176.802 175.900 0.102 0.000 0.960 395 Y CA -0.590 57.590 58.100 0.133 0.000 1.228 395 Y CB 1.476 40.039 38.460 0.172 0.000 1.120 395 Y HN 0.486 nan 8.280 nan 0.000 0.491 396 L N 1.739 123.066 121.223 0.173 0.000 2.265 396 L HA -0.193 4.145 4.340 -0.003 0.000 0.215 396 L C 1.273 178.226 176.870 0.139 0.000 1.117 396 L CA 1.394 56.315 54.840 0.136 0.000 0.782 396 L CB -0.031 42.053 42.059 0.043 0.000 0.914 396 L HN 0.586 nan 8.230 nan 0.000 0.441 397 N N -0.229 118.568 118.700 0.161 0.000 2.235 397 N HA 0.240 4.978 4.740 -0.003 0.000 0.231 397 N C 0.052 175.661 175.510 0.166 0.000 1.177 397 N CA 0.601 53.733 53.050 0.136 0.000 0.874 397 N CB 0.829 39.373 38.487 0.096 0.000 1.097 397 N HN 0.229 nan 8.380 nan 0.000 0.518 398 G N 0.566 109.498 108.800 0.220 0.000 2.690 398 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.686 398 G HA3 -0.071 3.887 3.960 -0.003 0.000 0.686 398 G C -1.440 173.468 174.900 0.013 0.000 1.277 398 G CA -0.408 44.782 45.100 0.149 0.000 0.799 398 G HN 0.430 nan 8.290 nan 0.000 0.613 399 D N -0.381 119.922 120.400 -0.161 0.000 2.732 399 D HA 0.742 5.381 4.640 -0.003 0.000 0.229 399 D C 1.158 177.365 176.300 -0.155 0.000 1.152 399 D CA 1.478 55.233 54.000 -0.408 0.000 0.854 399 D CB 1.390 41.606 40.800 -0.972 0.000 1.590 399 D HN 1.975 nan 8.370 nan 0.000 0.468 400 G N 1.725 110.441 108.800 -0.141 0.000 2.685 400 G HA2 -0.418 3.541 3.960 -0.003 0.000 0.329 400 G HA3 -0.418 3.541 3.960 -0.003 0.000 0.329 400 G C 1.292 176.163 174.900 -0.049 0.000 1.271 400 G CA 1.642 46.699 45.100 -0.073 0.000 1.003 400 G HN 1.164 nan 8.290 nan 0.000 0.549 401 T N -1.200 113.328 114.554 -0.043 0.000 3.025 401 T HA 0.260 4.608 4.350 -0.003 0.000 0.270 401 T C 1.979 176.619 174.700 -0.100 0.000 1.126 401 T CA 1.727 63.791 62.100 -0.060 0.000 1.105 401 T CB -0.194 68.637 68.868 -0.062 0.000 0.884 401 T HN 1.750 nan 8.240 nan 0.000 0.522 402 G N 0.136 108.883 108.800 -0.090 0.000 3.192 402 G HA2 0.434 4.392 3.960 -0.003 0.000 0.239 402 G HA3 0.434 4.392 3.960 -0.003 0.000 0.239 402 G C 0.667 175.581 174.900 0.023 0.000 1.084 402 G CA -0.290 44.754 45.100 -0.093 0.000 0.784 402 G HN 0.851 nan 8.290 nan 0.000 0.540 403 R N 0.622 121.124 120.500 0.004 0.000 2.504 403 R HA 0.440 4.778 4.340 -0.003 0.000 0.291 403 R C 1.640 177.977 176.300 0.061 0.000 0.974 403 R CA 0.749 56.867 56.100 0.031 0.000 1.077 403 R CB -1.097 29.208 30.300 0.008 0.000 0.926 403 R HN 1.553 nan 8.270 nan 0.000 0.407 404 G N 0.865 109.714 108.800 0.081 0.000 2.245 404 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.264 404 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.264 404 G C 1.207 176.162 174.900 0.092 0.000 0.985 404 G CA 1.706 46.852 45.100 0.077 0.000 0.625 404 G HN 1.922 nan 8.290 nan 0.000 0.536 405 T N -4.261 110.379 114.554 0.143 0.000 2.987 405 T HA 0.383 4.731 4.350 -0.003 0.000 0.248 405 T C 0.755 175.588 174.700 0.220 0.000 0.997 405 T CA 0.856 63.076 62.100 0.200 0.000 1.013 405 T CB 0.419 69.474 68.868 0.313 0.000 1.077 405 T HN 0.639 nan 8.240 nan 0.000 0.483 406 H N -0.229 118.862 119.070 0.035 0.000 2.907 406 H HA 0.603 5.157 4.556 -0.003 0.000 0.361 406 H C -1.480 173.892 175.328 0.072 0.000 1.194 406 H CA -1.253 54.820 56.048 0.041 0.000 1.152 406 H CB 2.407 32.185 29.762 0.027 0.000 1.867 406 H HN 0.060 nan 8.280 nan 0.000 0.561 407 L N 1.610 122.966 121.223 0.222 0.000 2.281 407 L HA 0.231 4.569 4.340 -0.003 0.000 0.285 407 L C -0.478 176.516 176.870 0.208 0.000 1.074 407 L CA 0.074 55.037 54.840 0.204 0.000 0.817 407 L CB 0.763 42.941 42.059 0.198 0.000 1.168 407 L HN 0.393 nan 8.230 nan 0.000 0.434 408 S N 6.496 122.284 115.700 0.146 0.000 2.442 408 S HA 0.572 5.040 4.470 -0.003 0.000 0.297 408 S C -0.535 173.963 174.600 -0.171 0.000 1.131 408 S CA -0.515 57.654 58.200 -0.053 0.000 1.092 408 S CB 1.031 64.210 63.200 -0.035 0.000 0.998 408 S HN 0.643 nan 8.310 nan 0.000 0.478 409 L N 4.453 125.404 121.223 -0.453 0.000 2.325 409 L HA 0.623 4.961 4.340 -0.003 0.000 0.281 409 L C -1.705 174.854 176.870 -0.518 0.000 1.004 409 L CA -0.594 54.014 54.840 -0.386 0.000 0.823 409 L CB 0.645 42.358 42.059 -0.576 0.000 1.236 409 L HN 0.581 nan 8.230 nan 0.000 0.415 410 F N 3.442 123.438 119.950 0.077 0.000 2.575 410 F HA 0.473 4.999 4.527 -0.002 0.000 0.330 410 F C -0.399 175.490 175.800 0.148 0.000 1.056 410 F CA -0.667 57.379 58.000 0.076 0.000 0.964 410 F CB 1.745 40.749 39.000 0.008 0.000 1.258 410 F HN 0.226 nan 8.300 nan 0.000 0.484 411 F N 1.486 121.561 119.950 0.210 0.000 2.469 411 F HA 0.783 5.308 4.527 -0.003 0.000 0.332 411 F C -1.298 174.496 175.800 -0.010 0.000 1.103 411 F CA -1.035 57.056 58.000 0.152 0.000 0.979 411 F CB 1.313 40.549 39.000 0.394 0.000 1.137 411 F HN 0.127 nan 8.300 nan 0.000 0.463 412 V N 6.220 125.651 119.914 -0.805 0.000 2.531 412 V HA 0.384 4.503 4.120 -0.003 0.000 0.301 412 V C -0.818 174.740 176.094 -0.893 0.000 1.034 412 V CA -0.964 60.934 62.300 -0.669 0.000 0.865 412 V CB 1.566 33.153 31.823 -0.392 0.000 0.995 412 V HN 0.595 nan 8.190 nan 0.000 0.424 413 V N 6.388 125.936 119.914 -0.610 0.000 2.385 413 V HA 0.418 4.536 4.120 -0.003 0.000 0.269 413 V C 0.256 176.188 176.094 -0.269 0.000 1.043 413 V CA -0.056 61.977 62.300 -0.446 0.000 0.906 413 V CB 1.080 32.788 31.823 -0.192 0.000 0.995 413 V HN 0.810 nan 8.190 nan 0.000 0.467 414 M N 3.791 123.242 119.600 -0.247 0.000 2.573 414 M HA 0.462 4.940 4.480 -0.003 0.000 0.309 414 M C 0.101 176.365 176.300 -0.059 0.000 1.202 414 M CA -0.661 54.538 55.300 -0.167 0.000 0.975 414 M CB 1.368 33.838 32.600 -0.218 0.000 1.600 414 M HN 0.431 nan 8.290 nan 0.000 0.479 415 K N 1.093 121.461 120.400 -0.054 0.000 2.378 415 K HA 0.303 4.622 4.320 -0.003 0.000 0.288 415 K C -0.249 176.377 176.600 0.044 0.000 1.057 415 K CA -0.110 56.171 56.287 -0.009 0.000 0.971 415 K CB 0.301 32.778 32.500 -0.037 0.000 0.975 415 K HN 0.822 nan 8.250 nan 0.000 0.475 416 G N 4.020 112.896 108.800 0.126 0.000 2.461 416 G HA2 0.316 4.274 3.960 -0.003 0.000 0.329 416 G HA3 0.316 4.274 3.960 -0.003 0.000 0.329 416 G C -2.041 172.958 174.900 0.164 0.000 1.170 416 G CA -1.564 43.643 45.100 0.179 0.000 0.935 416 G HN 0.497 nan 8.290 nan 0.000 0.492 417 P HA -0.007 nan 4.420 nan 0.000 0.223 417 P C 0.835 178.215 177.300 0.133 0.000 1.151 417 P CA 0.788 63.970 63.100 0.137 0.000 0.787 417 P CB 0.371 32.157 31.700 0.142 0.000 0.788 418 N N -1.192 117.605 118.700 0.163 0.000 2.235 418 N HA 0.026 4.764 4.740 -0.003 0.000 0.231 418 N C 0.370 175.974 175.510 0.157 0.000 1.177 418 N CA -0.009 53.123 53.050 0.135 0.000 0.874 418 N CB 0.114 38.686 38.487 0.142 0.000 1.097 418 N HN 0.013 nan 8.380 nan 0.000 0.518 419 D N 1.934 122.471 120.400 0.228 0.000 2.203 419 D HA -0.159 4.480 4.640 -0.003 0.000 0.199 419 D C 1.792 178.340 176.300 0.414 0.000 0.997 419 D CA 0.934 55.181 54.000 0.412 0.000 0.863 419 D CB 0.022 41.034 40.800 0.353 0.000 0.928 419 D HN 0.307 nan 8.370 nan 0.000 0.458 420 A N 0.001 122.953 122.820 0.220 0.000 2.070 420 A HA -0.078 4.240 4.320 -0.003 0.000 0.220 420 A C 2.179 179.857 177.584 0.156 0.000 1.159 420 A CA 0.735 52.878 52.037 0.177 0.000 0.656 420 A CB -0.426 18.629 19.000 0.092 0.000 0.800 420 A HN 0.275 nan 8.150 nan 0.000 0.453 421 L N -0.536 120.755 121.223 0.113 0.000 2.529 421 L HA 0.145 4.484 4.340 -0.003 0.000 0.223 421 L C -0.191 176.667 176.870 -0.021 0.000 1.113 421 L CA -0.418 54.445 54.840 0.037 0.000 0.861 421 L CB -0.182 41.875 42.059 -0.002 0.000 1.012 421 L HN 0.177 nan 8.230 nan 0.000 0.461 422 L N 0.323 121.519 121.223 -0.046 0.000 2.416 422 L HA 0.448 4.786 4.340 -0.003 0.000 0.262 422 L C 0.859 177.490 176.870 -0.398 0.000 1.093 422 L CA -0.064 54.566 54.840 -0.350 0.000 0.801 422 L CB 0.294 41.858 42.059 -0.823 0.000 1.191 422 L HN 0.002 nan 8.230 nan 0.000 0.459 423 R N 0.387 120.642 120.500 -0.408 0.000 2.390 423 R HA 0.467 4.805 4.340 -0.003 0.000 0.291 423 R C -1.296 174.729 176.300 -0.459 0.000 1.070 423 R CA -0.272 55.678 56.100 -0.249 0.000 1.014 423 R CB -0.103 30.138 30.300 -0.098 0.000 1.007 423 R HN 0.641 nan 8.270 nan 0.000 0.466 424 W N 2.085 123.497 121.300 0.186 0.000 2.844 424 W HA 0.565 5.224 4.660 -0.002 0.000 0.340 424 W C -1.583 175.020 176.519 0.140 0.000 1.093 424 W CA -1.781 55.687 57.345 0.205 0.000 1.212 424 W CB 1.657 31.229 29.460 0.187 0.000 1.422 424 W HN 0.671 nan 8.180 nan 0.000 0.515 425 P HA 0.170 nan 4.420 nan 0.000 0.274 425 P C -0.942 176.559 177.300 0.335 0.000 1.246 425 P CA -0.365 63.034 63.100 0.499 0.000 0.795 425 P CB 0.877 32.806 31.700 0.382 0.000 1.006 426 F N 1.976 122.110 119.950 0.306 0.000 2.578 426 F HA 0.089 4.615 4.527 -0.002 0.000 0.381 426 F C 0.748 176.483 175.800 -0.108 0.000 1.069 426 F CA 0.308 58.266 58.000 -0.070 0.000 1.231 426 F CB 0.085 39.146 39.000 0.101 0.000 1.086 426 F HN 0.296 nan 8.300 nan 0.000 0.564 427 N N 3.818 122.077 118.700 -0.736 0.000 2.588 427 N HA 0.099 4.838 4.740 -0.003 0.000 0.298 427 N C -1.510 173.632 175.510 -0.613 0.000 1.718 427 N CA -0.316 52.427 53.050 -0.513 0.000 0.888 427 N CB 0.111 38.439 38.487 -0.266 0.000 1.389 427 N HN 0.482 nan 8.380 nan 0.000 0.491 428 Q N 0.424 119.628 119.800 -0.993 0.000 2.245 428 Q HA 0.227 4.566 4.340 -0.003 0.000 0.256 428 Q C -0.340 175.441 176.000 -0.365 0.000 0.942 428 Q CA -0.414 55.006 55.803 -0.637 0.000 0.896 428 Q CB 1.941 30.253 28.738 -0.710 0.000 1.272 428 Q HN 0.242 nan 8.270 nan 0.000 0.442 429 K N 1.055 121.279 120.400 -0.292 0.000 2.350 429 K HA 0.287 4.605 4.320 -0.003 0.000 0.279 429 K C -0.936 175.417 176.600 -0.412 0.000 1.027 429 K CA -0.161 55.938 56.287 -0.313 0.000 0.969 429 K CB 0.561 32.933 32.500 -0.213 0.000 0.954 429 K HN 0.312 nan 8.250 nan 0.000 0.474 430 V N 3.769 123.232 119.914 -0.751 0.000 2.487 430 V HA 0.225 4.344 4.120 -0.003 0.000 0.298 430 V C -0.539 175.195 176.094 -0.601 0.000 1.028 430 V CA -0.813 61.014 62.300 -0.788 0.000 0.860 430 V CB 1.953 32.977 31.823 -1.332 0.000 0.991 430 V HN 0.871 nan 8.190 nan 0.000 0.427 431 T N 6.686 121.080 114.554 -0.267 0.000 2.795 431 T HA 0.702 5.051 4.350 -0.003 0.000 0.282 431 T C -0.408 174.279 174.700 -0.022 0.000 0.980 431 T CA -0.260 61.774 62.100 -0.110 0.000 1.012 431 T CB 0.853 69.694 68.868 -0.046 0.000 0.936 431 T HN 0.348 nan 8.240 nan 0.000 0.457 432 L N 3.780 125.043 121.223 0.067 0.000 2.346 432 L HA 0.701 5.040 4.340 -0.003 0.000 0.276 432 L C -0.367 176.643 176.870 0.233 0.000 1.006 432 L CA -0.784 54.102 54.840 0.076 0.000 0.817 432 L CB 1.728 43.748 42.059 -0.064 0.000 1.272 432 L HN 0.451 nan 8.230 nan 0.000 0.421 433 M N 3.914 123.621 119.600 0.178 0.000 2.501 433 M HA 0.441 4.920 4.480 -0.003 0.000 0.293 433 M C -1.537 174.915 176.300 0.253 0.000 1.192 433 M CA -0.665 54.807 55.300 0.287 0.000 0.886 433 M CB 3.139 35.803 32.600 0.106 0.000 1.710 433 M HN 0.294 nan 8.290 nan 0.000 0.457 434 L N 3.840 125.257 121.223 0.323 0.000 2.324 434 L HA 0.542 4.881 4.340 -0.003 0.000 0.274 434 L C -1.377 175.647 176.870 0.256 0.000 1.012 434 L CA -0.258 54.718 54.840 0.227 0.000 0.859 434 L CB 0.782 42.941 42.059 0.168 0.000 1.224 434 L HN 0.637 nan 8.230 nan 0.000 0.429 435 L N 3.837 125.180 121.223 0.200 0.000 2.462 435 L HA 0.178 4.517 4.340 -0.003 0.000 0.272 435 L C 0.180 177.329 176.870 0.465 0.000 1.166 435 L CA -0.188 54.768 54.840 0.193 0.000 0.880 435 L CB 0.267 42.297 42.059 -0.049 0.000 1.142 435 L HN 0.606 nan 8.230 nan 0.000 0.473 436 D N 3.308 124.124 120.400 0.693 0.000 2.339 436 D HA 0.014 4.652 4.640 -0.003 0.000 0.256 436 D C 0.700 177.027 176.300 0.044 0.000 1.214 436 D CA 0.077 54.119 54.000 0.070 0.000 0.877 436 D CB 1.020 41.709 40.800 -0.184 0.000 1.111 436 D HN 0.460 nan 8.370 nan 0.000 0.478 437 Q N 2.780 122.551 119.800 -0.049 0.000 2.515 437 Q HA -0.061 4.277 4.340 -0.003 0.000 0.212 437 Q C 0.606 176.561 176.000 -0.076 0.000 0.970 437 Q CA 0.252 56.033 55.803 -0.036 0.000 0.941 437 Q CB 0.071 28.807 28.738 -0.003 0.000 0.998 437 Q HN 0.446 nan 8.270 nan 0.000 0.518 438 N N 0.747 119.371 118.700 -0.127 0.000 2.282 438 N HA -0.058 4.680 4.740 -0.003 0.000 0.185 438 N C -0.279 175.156 175.510 -0.125 0.000 1.099 438 N CA 0.046 53.019 53.050 -0.128 0.000 0.878 438 N CB 0.311 38.697 38.487 -0.167 0.000 0.993 438 N HN 0.068 nan 8.380 nan 0.000 0.481 439 N N -1.622 116.998 118.700 -0.133 0.000 2.738 439 N HA -0.267 4.471 4.740 -0.003 0.000 0.249 439 N C 0.370 175.728 175.510 -0.253 0.000 1.047 439 N CA 1.129 54.075 53.050 -0.174 0.000 0.707 439 N CB -1.084 37.372 38.487 -0.051 0.000 0.937 439 N HN 0.420 nan 8.380 nan 0.000 0.545 440 R N -0.809 119.509 120.500 -0.304 0.000 2.470 440 R HA 0.625 4.963 4.340 -0.003 0.000 0.210 440 R C 0.963 177.122 176.300 -0.235 0.000 0.873 440 R CA 1.439 57.405 56.100 -0.223 0.000 1.015 440 R CB -0.225 29.981 30.300 -0.157 0.000 1.348 440 R HN 0.797 nan 8.270 nan 0.000 0.650 441 E N 1.986 122.022 120.200 -0.273 0.000 2.649 441 E HA 0.473 4.822 4.350 -0.003 0.000 0.310 441 E C -1.356 175.242 176.600 -0.004 0.000 1.036 441 E CA -0.754 55.565 56.400 -0.136 0.000 0.772 441 E CB -0.256 29.423 29.700 -0.035 0.000 1.513 441 E HN 0.539 nan 8.360 nan 0.000 0.384 442 H N -0.081 119.064 119.070 0.124 0.000 2.551 442 H HA 0.465 5.019 4.556 -0.003 0.000 0.358 442 H C 0.423 175.829 175.328 0.131 0.000 1.151 442 H CA -0.729 55.438 56.048 0.198 0.000 1.374 442 H CB 1.780 31.615 29.762 0.122 0.000 1.473 442 H HN 0.351 nan 8.280 nan 0.000 0.574 443 V N 4.477 124.518 119.914 0.212 0.000 2.432 443 V HA 0.195 4.313 4.120 -0.003 0.000 0.271 443 V C 0.628 176.735 176.094 0.022 0.000 1.046 443 V CA -0.170 62.092 62.300 -0.063 0.000 0.945 443 V CB 0.585 32.207 31.823 -0.336 0.000 0.992 443 V HN 0.536 nan 8.190 nan 0.000 0.471 444 I N 3.865 124.420 120.570 -0.025 0.000 2.730 444 I HA 0.732 4.900 4.170 -0.003 0.000 0.298 444 I C -1.391 174.750 176.117 0.042 0.000 1.089 444 I CA -0.180 61.175 61.300 0.092 0.000 1.041 444 I CB 2.338 40.400 38.000 0.103 0.000 1.235 444 I HN 0.661 nan 8.210 nan 0.000 0.423 445 D N 4.167 124.687 120.400 0.201 0.000 2.692 445 D HA 0.847 5.486 4.640 -0.003 0.000 0.290 445 D C -1.856 174.557 176.300 0.187 0.000 1.281 445 D CA -0.082 54.025 54.000 0.178 0.000 0.804 445 D CB 2.498 43.431 40.800 0.220 0.000 1.331 445 D HN 0.849 nan 8.370 nan 0.000 0.432 446 A N -0.052 122.851 122.820 0.139 0.000 2.608 446 A HA 0.698 5.016 4.320 -0.003 0.000 0.292 446 A C -1.846 175.795 177.584 0.095 0.000 1.066 446 A CA -0.707 51.348 52.037 0.029 0.000 0.676 446 A CB 0.921 19.890 19.000 -0.051 0.000 1.277 446 A HN 0.597 nan 8.150 nan 0.000 0.413 447 F N -0.651 119.307 119.950 0.012 0.000 2.613 447 F HA 0.907 5.433 4.527 -0.002 0.000 0.314 447 F C -0.494 175.279 175.800 -0.044 0.000 1.075 447 F CA -1.180 56.823 58.000 0.005 0.000 0.945 447 F CB 1.392 40.419 39.000 0.044 0.000 1.310 447 F HN 0.433 nan 8.300 nan 0.000 0.467 448 R N 2.033 122.687 120.500 0.257 0.000 2.338 448 R HA 0.459 4.797 4.340 -0.003 0.000 0.317 448 R C -2.815 173.582 176.300 0.161 0.000 0.968 448 R CA -2.114 54.042 56.100 0.092 0.000 0.849 448 R CB 1.420 31.733 30.300 0.020 0.000 1.128 448 R HN 0.462 nan 8.270 nan 0.000 0.448 449 P HA -0.057 nan 4.420 nan 0.000 0.264 449 P C -0.429 176.667 177.300 -0.341 0.000 1.193 449 P CA 0.070 62.841 63.100 -0.550 0.000 0.763 449 P CB 0.488 31.541 31.700 -1.079 0.000 0.810 450 D N 3.569 123.911 120.400 -0.097 0.000 2.374 450 D HA -0.010 4.628 4.640 -0.003 0.000 0.240 450 D C 1.105 177.491 176.300 0.145 0.000 1.229 450 D CA -0.054 53.995 54.000 0.082 0.000 0.895 450 D CB 0.639 41.548 40.800 0.182 0.000 1.046 450 D HN -0.012 nan 8.370 nan 0.000 0.498 451 V N 3.412 123.361 119.914 0.058 0.000 2.794 451 V HA -0.252 3.866 4.120 -0.003 0.000 0.260 451 V C 2.350 178.547 176.094 0.172 0.000 1.103 451 V CA 2.239 64.607 62.300 0.113 0.000 1.125 451 V CB -1.241 30.616 31.823 0.057 0.000 0.702 451 V HN 0.733 nan 8.190 nan 0.000 0.494 452 T N -3.901 110.746 114.554 0.155 0.000 3.081 452 T HA 0.092 4.441 4.350 -0.003 0.000 0.250 452 T C 0.939 175.725 174.700 0.143 0.000 1.100 452 T CA 0.615 62.793 62.100 0.129 0.000 1.038 452 T CB 0.154 69.074 68.868 0.087 0.000 0.962 452 T HN 0.357 nan 8.240 nan 0.000 0.516 453 S N 1.506 117.338 115.700 0.220 0.000 2.562 453 S HA 0.352 4.820 4.470 -0.003 0.000 0.275 453 S C 1.530 176.199 174.600 0.114 0.000 1.281 453 S CA -0.133 58.165 58.200 0.163 0.000 1.045 453 S CB 1.034 64.358 63.200 0.207 0.000 0.962 453 S HN 0.521 nan 8.310 nan 0.000 0.503 454 S N 3.414 119.119 115.700 0.009 0.000 2.547 454 S HA -0.042 4.426 4.470 -0.003 0.000 0.235 454 S C 1.660 176.187 174.600 -0.123 0.000 0.980 454 S CA 0.887 59.071 58.200 -0.026 0.000 0.941 454 S CB -0.392 62.780 63.200 -0.047 0.000 0.763 454 S HN 0.599 nan 8.310 nan 0.000 0.532 455 S N 1.057 116.583 115.700 -0.290 0.000 2.442 455 S HA 0.106 4.574 4.470 -0.003 0.000 0.236 455 S C 0.554 174.744 174.600 -0.683 0.000 1.007 455 S CA 0.985 58.819 58.200 -0.611 0.000 0.965 455 S CB -0.403 62.192 63.200 -1.007 0.000 0.773 455 S HN 0.762 nan 8.310 nan 0.000 0.504 456 F N 0.720 120.761 119.950 0.152 0.000 2.654 456 F HA 0.343 4.869 4.527 -0.002 0.000 0.303 456 F C 0.892 176.906 175.800 0.358 0.000 1.099 456 F CA -0.587 57.585 58.000 0.286 0.000 1.270 456 F CB 0.208 39.411 39.000 0.339 0.000 1.024 456 F HN -0.049 nan 8.300 nan 0.000 0.548 457 Q N 1.018 120.984 119.800 0.276 0.000 2.249 457 Q HA 0.224 4.563 4.340 -0.003 0.000 0.226 457 Q C 0.315 176.256 176.000 -0.099 0.000 0.983 457 Q CA -0.698 55.218 55.803 0.189 0.000 0.930 457 Q CB 0.821 29.593 28.738 0.055 0.000 1.193 457 Q HN 0.263 nan 8.270 nan 0.000 0.508 458 R N 1.522 121.699 120.500 -0.537 0.000 2.484 458 R HA 0.099 4.437 4.340 -0.003 0.000 0.293 458 R C -2.118 173.783 176.300 -0.664 0.000 1.023 458 R CA -1.047 54.204 56.100 -1.415 0.000 1.037 458 R CB -0.140 29.245 30.300 -1.525 0.000 0.951 458 R HN 0.232 nan 8.270 nan 0.000 0.418 459 P HA -0.080 nan 4.420 nan 0.000 0.264 459 P C -0.251 176.918 177.300 -0.218 0.000 1.193 459 P CA -0.109 62.828 63.100 -0.272 0.000 0.763 459 P CB 1.051 32.642 31.700 -0.182 0.000 0.810 460 V N 2.626 122.445 119.914 -0.159 0.000 2.806 460 V HA 0.037 4.155 4.120 -0.003 0.000 0.239 460 V C 0.972 177.010 176.094 -0.094 0.000 1.113 460 V CA 0.970 63.198 62.300 -0.120 0.000 1.137 460 V CB -0.605 31.156 31.823 -0.103 0.000 0.865 460 V HN 0.496 nan 8.190 nan 0.000 0.482 461 N N 0.833 119.477 118.700 -0.093 0.000 2.366 461 N HA 0.039 4.777 4.740 -0.003 0.000 0.277 461 N C 0.658 176.117 175.510 -0.084 0.000 1.275 461 N CA 0.044 53.046 53.050 -0.081 0.000 0.964 461 N CB 0.440 38.879 38.487 -0.079 0.000 1.167 461 N HN 0.112 nan 8.380 nan 0.000 0.568 462 D N -0.165 120.187 120.400 -0.080 0.000 2.178 462 D HA -0.037 4.601 4.640 -0.003 0.000 0.201 462 D C -0.194 176.051 176.300 -0.093 0.000 0.980 462 D CA 1.588 55.540 54.000 -0.081 0.000 0.842 462 D CB 0.352 41.100 40.800 -0.085 0.000 0.948 462 D HN 0.343 nan 8.370 nan 0.000 0.472 463 M N -0.745 118.797 119.600 -0.097 0.000 2.569 463 M HA 0.292 4.771 4.480 -0.003 0.000 0.279 463 M C -0.804 175.427 176.300 -0.116 0.000 1.253 463 M CA -0.993 54.242 55.300 -0.109 0.000 0.867 463 M CB 2.238 34.790 32.600 -0.080 0.000 1.727 463 M HN -0.346 nan 8.290 nan 0.000 0.467 464 N N 0.778 119.389 118.700 -0.148 0.000 2.476 464 N HA 0.518 5.257 4.740 -0.003 0.000 0.276 464 N C -0.599 174.808 175.510 -0.172 0.000 1.204 464 N CA -0.530 52.422 53.050 -0.162 0.000 0.974 464 N CB 0.813 39.181 38.487 -0.198 0.000 1.204 464 N HN 0.488 nan 8.380 nan 0.000 0.543 465 I N 0.809 121.272 120.570 -0.178 0.000 2.872 465 I HA 0.010 4.178 4.170 -0.003 0.000 0.291 465 I C 1.091 177.061 176.117 -0.245 0.000 1.216 465 I CA -0.282 60.908 61.300 -0.184 0.000 1.424 465 I CB -0.781 37.112 38.000 -0.180 0.000 1.351 465 I HN 0.408 nan 8.210 nan 0.000 0.592 466 A N 5.304 127.976 122.820 -0.248 0.000 2.279 466 A HA 0.675 4.993 4.320 -0.003 0.000 0.303 466 A C 0.172 177.627 177.584 -0.214 0.000 1.108 466 A CA -0.224 51.670 52.037 -0.238 0.000 0.830 466 A CB 0.864 19.728 19.000 -0.227 0.000 1.106 466 A HN 0.891 nan 8.150 nan 0.000 0.493 467 S N -0.196 115.477 115.700 -0.046 0.000 2.579 467 S HA 0.915 5.383 4.470 -0.003 0.000 0.272 467 S C -0.082 174.569 174.600 0.086 0.000 1.141 467 S CA 0.253 58.481 58.200 0.047 0.000 0.843 467 S CB 1.455 64.597 63.200 -0.098 0.000 1.122 467 S HN 2.463 nan 8.310 nan 0.000 0.468 468 G N -0.077 108.727 108.800 0.007 0.000 2.563 468 G HA2 0.274 4.232 3.960 -0.003 0.000 0.068 468 G HA3 0.274 4.232 3.960 -0.003 0.000 0.068 468 G C -1.443 173.372 174.900 -0.142 0.000 1.001 468 G CA 0.229 45.169 45.100 -0.267 0.000 1.188 468 G HN 1.347 nan 8.290 nan 0.000 0.512 469 C N 3.165 122.330 119.300 -0.225 0.000 2.409 469 C HA 0.514 4.972 4.460 -0.003 0.000 0.297 469 C C -0.740 174.079 174.990 -0.286 0.000 1.083 469 C CA -0.619 58.339 59.018 -0.101 0.000 1.515 469 C CB 1.298 29.150 27.740 0.188 0.000 1.869 469 C HN 0.561 nan 8.230 nan 0.000 0.413 470 P HA -0.096 nan 4.420 nan 0.000 0.218 470 P C 0.436 177.673 177.300 -0.105 0.000 1.149 470 P CA 1.292 64.284 63.100 -0.180 0.000 0.817 470 P CB 0.416 32.124 31.700 0.013 0.000 0.785 471 L N -1.182 119.991 121.223 -0.084 0.000 3.084 471 L HA 0.257 4.595 4.340 -0.003 0.000 0.238 471 L C 1.599 178.550 176.870 0.135 0.000 1.327 471 L CA -0.606 54.164 54.840 -0.117 0.000 1.094 471 L CB -0.561 41.319 42.059 -0.298 0.000 1.477 471 L HN -0.198 nan 8.230 nan 0.000 0.514 472 F N 0.800 120.753 119.950 0.006 0.000 2.102 472 F HA -0.132 4.394 4.527 -0.003 0.000 0.298 472 F C 0.938 176.765 175.800 0.045 0.000 1.105 472 F CA 0.646 58.653 58.000 0.011 0.000 1.239 472 F CB 0.260 39.238 39.000 -0.038 0.000 0.991 472 F HN 0.310 nan 8.300 nan 0.000 0.474 473 C N 1.042 120.378 119.300 0.060 0.000 2.811 473 C HA 0.472 4.930 4.460 -0.003 0.000 0.352 473 C C -2.785 172.127 174.990 -0.131 0.000 1.098 473 C CA -1.780 57.158 59.018 -0.134 0.000 1.295 473 C CB 0.944 28.587 27.740 -0.163 0.000 1.758 473 C HN 0.068 nan 8.230 nan 0.000 0.488 474 P HA 0.095 nan 4.420 nan 0.000 0.268 474 P C 0.761 177.931 177.300 -0.216 0.000 1.204 474 P CA 0.130 62.918 63.100 -0.521 0.000 0.768 474 P CB 0.771 32.213 31.700 -0.430 0.000 0.842 475 V N 2.530 122.361 119.914 -0.137 0.000 2.392 475 V HA -0.275 3.843 4.120 -0.003 0.000 0.249 475 V C 2.271 178.358 176.094 -0.011 0.000 1.059 475 V CA 2.698 64.987 62.300 -0.019 0.000 1.051 475 V CB -1.389 30.447 31.823 0.021 0.000 0.658 475 V HN 0.706 nan 8.190 nan 0.000 0.455 476 S N 0.189 115.863 115.700 -0.044 0.000 2.353 476 S HA -0.319 4.149 4.470 -0.003 0.000 0.222 476 S C 1.913 176.512 174.600 -0.002 0.000 1.035 476 S CA 1.824 60.014 58.200 -0.017 0.000 1.025 476 S CB -0.438 62.742 63.200 -0.033 0.000 0.902 476 S HN 0.625 nan 8.310 nan 0.000 0.440 477 K N 1.372 121.750 120.400 -0.038 0.000 1.975 477 K HA -0.224 4.095 4.320 -0.003 0.000 0.230 477 K C 1.435 178.074 176.600 0.065 0.000 1.044 477 K CA 1.942 58.224 56.287 -0.008 0.000 1.022 477 K CB -0.570 31.873 32.500 -0.096 0.000 0.739 477 K HN 0.646 nan 8.250 nan 0.000 0.446 478 M N -1.036 118.551 119.600 -0.021 0.000 1.774 478 M HA 0.295 4.773 4.480 -0.003 0.000 0.176 478 M C 1.155 177.516 176.300 0.102 0.000 1.202 478 M CA 1.383 56.737 55.300 0.089 0.000 0.883 478 M CB -0.528 31.970 32.600 -0.170 0.000 1.104 478 M HN 0.630 nan 8.290 nan 0.000 0.482 479 E N -0.813 119.453 120.200 0.110 0.000 4.201 479 E HA -0.328 4.020 4.350 -0.003 0.000 0.197 479 E C 1.839 178.561 176.600 0.203 0.000 1.283 479 E CA 3.401 59.955 56.400 0.257 0.000 2.240 479 E CB -2.665 27.222 29.700 0.312 0.000 1.878 479 E HN 1.754 nan 8.360 nan 0.000 0.315 480 A N 0.568 123.468 122.820 0.134 0.000 2.255 480 A HA 0.304 4.622 4.320 -0.003 0.000 0.218 480 A C 2.101 179.735 177.584 0.083 0.000 1.175 480 A CA 4.313 56.406 52.037 0.093 0.000 0.682 480 A CB -1.073 17.964 19.000 0.061 0.000 0.784 480 A HN 2.434 nan 8.150 nan 0.000 0.482 481 K N -3.074 117.382 120.400 0.093 0.000 7.914 481 K HA 0.232 4.550 4.320 -0.003 0.000 0.294 481 K C 0.354 176.989 176.600 0.059 0.000 1.555 481 K CA 0.760 57.085 56.287 0.065 0.000 0.945 481 K CB -1.167 31.359 32.500 0.042 0.000 0.710 481 K HN 1.003 nan 8.250 nan 0.000 0.510 482 N N -0.804 117.914 118.700 0.031 0.000 5.495 482 N HA -0.188 4.550 4.740 -0.003 0.000 0.335 482 N C 0.475 175.928 175.510 -0.095 0.000 0.914 482 N CA 2.459 55.501 53.050 -0.014 0.000 1.149 482 N CB -1.000 37.538 38.487 0.086 0.000 0.791 482 N HN 1.684 nan 8.380 nan 0.000 0.517 483 S N -2.214 113.320 115.700 -0.277 0.000 2.582 483 S HA 0.277 4.746 4.470 -0.003 0.000 0.234 483 S C 0.634 175.012 174.600 -0.370 0.000 0.961 483 S CA -0.326 57.693 58.200 -0.302 0.000 0.953 483 S CB -0.267 62.752 63.200 -0.302 0.000 0.800 483 S HN 0.524 nan 8.310 nan 0.000 0.471 484 Y N 1.021 121.300 120.300 -0.036 0.000 2.347 484 Y HA 0.292 4.840 4.550 -0.003 0.000 0.294 484 Y C 0.909 176.739 175.900 -0.117 0.000 1.117 484 Y CA -0.106 57.965 58.100 -0.048 0.000 1.184 484 Y CB 0.163 38.587 38.460 -0.062 0.000 1.047 484 Y HN 0.155 nan 8.280 nan 0.000 0.546 485 V N 2.205 122.095 119.914 -0.040 0.000 2.350 485 V HA 0.389 4.507 4.120 -0.003 0.000 0.276 485 V C -0.303 175.759 176.094 -0.054 0.000 1.028 485 V CA -0.727 61.477 62.300 -0.159 0.000 0.860 485 V CB 1.171 32.855 31.823 -0.232 0.000 0.990 485 V HN 0.124 nan 8.190 nan 0.000 0.453 486 R N 3.441 123.925 120.500 -0.026 0.000 2.574 486 R HA 0.349 4.688 4.340 -0.003 0.000 0.288 486 R C -0.846 175.469 176.300 0.024 0.000 1.004 486 R CA -0.477 55.628 56.100 0.010 0.000 0.895 486 R CB 1.225 31.540 30.300 0.024 0.000 1.191 486 R HN 0.797 nan 8.270 nan 0.000 0.444 487 D N 3.149 123.564 120.400 0.026 0.000 2.723 487 D HA -0.214 4.424 4.640 -0.003 0.000 0.236 487 D C -0.543 175.774 176.300 0.030 0.000 1.138 487 D CA 1.863 55.881 54.000 0.030 0.000 0.676 487 D CB -0.694 40.127 40.800 0.034 0.000 1.069 487 D HN 0.939 nan 8.370 nan 0.000 0.430 488 D N -1.725 118.703 120.400 0.046 0.000 2.723 488 D HA -0.186 4.452 4.640 -0.003 0.000 0.236 488 D C -0.577 175.760 176.300 0.062 0.000 1.138 488 D CA 1.477 55.529 54.000 0.087 0.000 0.676 488 D CB -0.832 40.015 40.800 0.079 0.000 1.069 488 D HN 0.722 nan 8.370 nan 0.000 0.430 489 A N -0.286 122.513 122.820 -0.035 0.000 2.604 489 A HA 0.753 5.071 4.320 -0.003 0.000 0.295 489 A C -0.419 177.000 177.584 -0.274 0.000 1.067 489 A CA -0.464 51.479 52.037 -0.158 0.000 0.683 489 A CB 1.268 20.141 19.000 -0.211 0.000 1.281 489 A HN 0.672 nan 8.150 nan 0.000 0.407 490 I N -2.490 117.839 120.570 -0.401 0.000 3.042 490 I HA 0.915 5.083 4.170 -0.003 0.000 0.310 490 I C -1.649 174.218 176.117 -0.417 0.000 1.117 490 I CA -1.111 60.000 61.300 -0.316 0.000 1.003 490 I CB 2.222 39.988 38.000 -0.390 0.000 1.228 490 I HN 0.418 nan 8.210 nan 0.000 0.443 491 F N 4.168 124.046 119.950 -0.120 0.000 2.477 491 F HA 0.572 5.098 4.527 -0.002 0.000 0.335 491 F C -0.290 175.468 175.800 -0.071 0.000 1.130 491 F CA -0.699 57.241 58.000 -0.100 0.000 0.948 491 F CB 1.786 40.741 39.000 -0.074 0.000 1.154 491 F HN 0.168 nan 8.300 nan 0.000 0.439 492 I N 3.466 124.090 120.570 0.090 0.000 2.359 492 I HA 0.364 4.533 4.170 -0.003 0.000 0.294 492 I C -0.286 175.919 176.117 0.145 0.000 0.987 492 I CA -0.767 60.599 61.300 0.111 0.000 1.225 492 I CB 1.724 39.811 38.000 0.144 0.000 1.366 492 I HN 0.579 nan 8.210 nan 0.000 0.466 493 K N 4.594 125.050 120.400 0.093 0.000 2.316 493 K HA 0.829 5.147 4.320 -0.003 0.000 0.251 493 K C -1.381 175.259 176.600 0.066 0.000 0.934 493 K CA -0.529 55.785 56.287 0.047 0.000 0.802 493 K CB 2.381 34.870 32.500 -0.019 0.000 1.171 493 K HN 0.744 nan 8.250 nan 0.000 0.426 494 A N 4.625 127.480 122.820 0.057 0.000 2.371 494 A HA 0.690 5.009 4.320 -0.003 0.000 0.311 494 A C -1.120 176.499 177.584 0.058 0.000 1.068 494 A CA -0.823 51.266 52.037 0.087 0.000 0.744 494 A CB 0.723 19.837 19.000 0.191 0.000 1.239 494 A HN 0.707 nan 8.150 nan 0.000 0.435 495 I N 2.745 123.352 120.570 0.061 0.000 2.468 495 I HA 0.267 4.435 4.170 -0.003 0.000 0.284 495 I C -0.879 175.265 176.117 0.046 0.000 1.038 495 I CA -0.753 60.584 61.300 0.060 0.000 1.083 495 I CB 2.010 40.023 38.000 0.022 0.000 1.223 495 I HN 0.313 nan 8.210 nan 0.000 0.443 496 V N 5.114 125.108 119.914 0.133 0.000 2.385 496 V HA 0.114 4.232 4.120 -0.003 0.000 0.269 496 V C 0.415 176.537 176.094 0.047 0.000 1.043 496 V CA -0.448 61.907 62.300 0.092 0.000 0.906 496 V CB 1.293 33.276 31.823 0.266 0.000 0.995 496 V HN 0.677 nan 8.190 nan 0.000 0.467 497 D N 4.323 124.698 120.400 -0.042 0.000 2.458 497 D HA 0.059 4.698 4.640 -0.003 0.000 0.243 497 D C 0.554 176.832 176.300 -0.035 0.000 1.146 497 D CA 0.050 54.022 54.000 -0.047 0.000 0.877 497 D CB 1.236 41.979 40.800 -0.095 0.000 1.176 497 D HN 0.499 nan 8.370 nan 0.000 0.461 498 L N 3.125 124.347 121.223 -0.002 0.000 2.700 498 L HA 0.081 4.419 4.340 -0.003 0.000 0.234 498 L C 0.900 177.762 176.870 -0.013 0.000 1.156 498 L CA -0.180 54.669 54.840 0.014 0.000 0.946 498 L CB 0.049 42.141 42.059 0.056 0.000 1.216 498 L HN 0.266 nan 8.230 nan 0.000 0.493 499 T N 1.014 115.544 114.554 -0.040 0.000 2.871 499 T HA 0.229 4.578 4.350 -0.003 0.000 0.296 499 T C 1.267 175.935 174.700 -0.054 0.000 0.998 499 T CA 1.154 63.228 62.100 -0.044 0.000 1.162 499 T CB 0.824 69.658 68.868 -0.055 0.000 0.947 499 T HN 0.639 nan 8.240 nan 0.000 0.536 500 G N 2.565 111.344 108.800 -0.035 0.000 2.176 500 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.253 500 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.253 500 G C 0.079 174.964 174.900 -0.024 0.000 0.979 500 G CA -0.061 45.017 45.100 -0.037 0.000 0.641 500 G HN 0.629 nan 8.290 nan 0.000 0.530 501 L N 0.000 121.219 121.223 -0.007 0.000 2.949 501 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 501 L CA 0.000 54.850 54.840 0.016 0.000 0.813 501 L CB 0.000 42.093 42.059 0.056 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502