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_B 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 0.001 0.000 0.836 334 A CB 0.000 19.001 19.000 0.001 0.000 0.831 335 M N -1.171 118.432 119.600 0.005 0.000 2.657 335 M HA 0.718 5.216 4.480 0.030 0.000 0.262 335 M C 2.090 178.395 176.300 0.009 0.000 1.213 335 M CA 1.872 57.176 55.300 0.007 0.000 1.182 335 M CB -1.407 31.197 32.600 0.007 0.000 1.303 335 M HN 1.367 nan 8.290 nan 0.000 0.501 336 A N 1.085 123.909 122.820 0.007 0.000 2.123 336 A HA 0.276 4.614 4.320 0.030 0.000 0.214 336 A C 1.800 179.388 177.584 0.006 0.000 1.152 336 A CA 1.794 53.835 52.037 0.008 0.000 0.728 336 A CB -1.530 17.474 19.000 0.005 0.000 0.814 336 A HN 0.763 nan 8.150 nan 0.000 0.464 337 D N -0.161 120.241 120.400 0.004 0.000 2.137 337 D HA 0.057 4.715 4.640 0.030 0.000 0.202 337 D C 1.904 178.208 176.300 0.008 0.000 0.970 337 D CA 1.401 55.402 54.000 0.002 0.000 0.837 337 D CB -0.372 40.428 40.800 -0.001 0.000 0.981 337 D HN 0.299 nan 8.370 nan 0.000 0.475 338 L N 0.670 121.899 121.223 0.010 0.000 2.072 338 L HA 0.127 4.485 4.340 0.030 0.000 0.205 338 L C 2.856 179.738 176.870 0.019 0.000 1.079 338 L CA 2.739 57.587 54.840 0.014 0.000 0.752 338 L CB -0.724 41.343 42.059 0.014 0.000 0.906 338 L HN 0.371 nan 8.230 nan 0.000 0.436 339 E N -0.728 119.483 120.200 0.018 0.000 2.085 339 E HA -0.279 4.089 4.350 0.030 0.000 0.194 339 E C 2.131 178.747 176.600 0.026 0.000 0.994 339 E CA 2.228 58.641 56.400 0.023 0.000 0.801 339 E CB -1.360 28.352 29.700 0.020 0.000 0.743 339 E HN 0.719 nan 8.360 nan 0.000 0.453 340 Q N -0.225 119.587 119.800 0.021 0.000 2.079 340 Q HA -0.033 4.325 4.340 0.030 0.000 0.200 340 Q C 2.650 178.665 176.000 0.026 0.000 0.974 340 Q CA 3.219 59.035 55.803 0.021 0.000 0.840 340 Q CB -1.297 27.446 28.738 0.008 0.000 0.898 340 Q HN 0.896 nan 8.270 nan 0.000 0.430 341 K N 0.145 120.560 120.400 0.025 0.000 2.002 341 K HA 0.017 4.355 4.320 0.030 0.000 0.209 341 K C 2.477 179.103 176.600 0.045 0.000 1.048 341 K CA 1.549 57.856 56.287 0.032 0.000 0.930 341 K CB -1.297 31.220 32.500 0.028 0.000 0.714 341 K HN 0.498 nan 8.250 nan 0.000 0.438 342 V N 0.704 120.643 119.914 0.041 0.000 2.332 342 V HA -0.227 3.911 4.120 0.030 0.000 0.248 342 V C 2.530 178.659 176.094 0.058 0.000 1.055 342 V CA 1.816 64.144 62.300 0.048 0.000 1.038 342 V CB -0.479 31.367 31.823 0.040 0.000 0.651 342 V HN 0.523 nan 8.190 nan 0.000 0.450 343 L N 0.927 122.183 121.223 0.055 0.000 2.083 343 L HA -0.131 4.226 4.340 0.030 0.000 0.209 343 L C 2.660 179.578 176.870 0.080 0.000 1.083 343 L CA 2.639 57.518 54.840 0.066 0.000 0.752 343 L CB -0.962 41.133 42.059 0.060 0.000 0.899 343 L HN 0.486 nan 8.230 nan 0.000 0.433 344 E N -0.803 119.439 120.200 0.071 0.000 2.047 344 E HA -0.249 4.119 4.350 0.030 0.000 0.191 344 E C 2.030 178.697 176.600 0.112 0.000 0.987 344 E CA 1.850 58.297 56.400 0.078 0.000 0.799 344 E CB -0.820 28.914 29.700 0.056 0.000 0.752 344 E HN 0.637 nan 8.360 nan 0.000 0.449 345 M N -0.172 119.493 119.600 0.108 0.000 2.108 345 M HA -0.128 4.370 4.480 0.030 0.000 0.261 345 M C 2.498 178.880 176.300 0.137 0.000 1.066 345 M CA 2.085 57.463 55.300 0.130 0.000 1.107 345 M CB -0.199 32.462 32.600 0.100 0.000 1.356 345 M HN 0.501 nan 8.290 nan 0.000 0.406 346 E N 0.414 120.682 120.200 0.114 0.000 2.160 346 E HA -0.192 4.176 4.350 0.030 0.000 0.195 346 E C 1.756 178.435 176.600 0.133 0.000 0.991 346 E CA 1.388 57.854 56.400 0.110 0.000 0.810 346 E CB 0.078 29.832 29.700 0.090 0.000 0.742 346 E HN 0.519 nan 8.360 nan 0.000 0.466 347 A N 0.676 123.592 122.820 0.161 0.000 2.147 347 A HA 0.075 4.413 4.320 0.030 0.000 0.211 347 A C 1.150 178.918 177.584 0.307 0.000 1.160 347 A CA 0.385 52.554 52.037 0.221 0.000 0.781 347 A CB -0.087 19.067 19.000 0.257 0.000 0.842 347 A HN 0.310 nan 8.150 nan 0.000 0.475 348 S N 0.788 116.628 115.700 0.234 0.000 2.568 348 S HA 0.385 4.873 4.470 0.030 0.000 0.282 348 S C 0.223 174.915 174.600 0.154 0.000 1.338 348 S CA 0.409 58.724 58.200 0.191 0.000 1.045 348 S CB 0.295 63.588 63.200 0.155 0.000 0.873 348 S HN 0.857 nan 8.310 nan 0.000 0.516 349 T N -0.570 114.034 114.554 0.084 0.000 2.906 349 T HA 0.588 4.956 4.350 0.030 0.000 0.295 349 T C -1.030 173.607 174.700 -0.106 0.000 1.061 349 T CA -0.777 61.392 62.100 0.115 0.000 1.000 349 T CB 0.968 69.979 68.868 0.237 0.000 1.103 349 T HN 0.610 nan 8.240 nan 0.000 0.486 350 Y N 0.766 121.209 120.300 0.239 0.000 2.672 350 Y HA 0.297 4.863 4.550 0.026 0.000 0.272 350 Y C 0.533 176.542 175.900 0.182 0.000 1.055 350 Y CA -0.931 57.292 58.100 0.205 0.000 1.151 350 Y CB 0.474 38.958 38.460 0.040 0.000 1.190 350 Y HN 0.829 nan 8.280 nan 0.000 0.574 351 D N -2.322 118.248 120.400 0.283 0.000 2.594 351 D HA 0.227 4.885 4.640 0.030 0.000 0.256 351 D C 1.534 177.968 176.300 0.223 0.000 1.393 351 D CA 0.238 54.370 54.000 0.221 0.000 0.797 351 D CB 0.177 41.075 40.800 0.164 0.000 1.110 351 D HN 0.249 nan 8.370 nan 0.000 0.495 352 G N -0.229 108.758 108.800 0.311 0.000 2.184 352 G HA2 -0.245 3.733 3.960 0.030 0.000 0.264 352 G HA3 -0.245 3.733 3.960 0.030 0.000 0.264 352 G C 0.025 175.090 174.900 0.275 0.000 0.975 352 G CA 0.486 45.800 45.100 0.356 0.000 0.642 352 G HN 0.459 nan 8.290 nan 0.000 0.536 353 V N 0.428 120.442 119.914 0.167 0.000 2.417 353 V HA 0.782 4.920 4.120 0.030 0.000 0.291 353 V C -0.510 175.560 176.094 -0.039 0.000 1.024 353 V CA -0.788 61.538 62.300 0.042 0.000 0.861 353 V CB 1.680 33.526 31.823 0.038 0.000 0.985 353 V HN 0.376 nan 8.190 nan 0.000 0.436 354 F N 5.526 125.225 119.950 -0.418 0.000 2.569 354 F HA 0.715 5.262 4.527 0.033 0.000 0.312 354 F C -0.785 174.877 175.800 -0.230 0.000 1.109 354 F CA -0.846 56.844 58.000 -0.517 0.000 0.919 354 F CB 1.599 39.775 39.000 -1.373 0.000 1.211 354 F HN 0.331 nan 8.300 nan 0.000 0.446 355 I N 5.085 125.229 120.570 -0.710 0.000 2.410 355 I HA 0.163 4.351 4.170 0.030 0.000 0.286 355 I C -1.672 174.148 176.117 -0.494 0.000 1.009 355 I CA -0.640 60.441 61.300 -0.365 0.000 1.111 355 I CB 1.408 39.314 38.000 -0.156 0.000 1.262 355 I HN 0.600 nan 8.210 nan 0.000 0.443 356 W N 8.787 129.854 121.300 -0.389 0.000 2.278 356 W HA 0.368 5.049 4.660 0.034 0.000 0.317 356 W C -0.342 176.104 176.519 -0.120 0.000 1.030 356 W CA -1.453 55.754 57.345 -0.230 0.000 1.334 356 W CB 0.840 30.348 29.460 0.080 0.000 1.215 356 W HN 0.326 nan 8.180 nan 0.000 0.405 357 K N 6.671 127.048 120.400 -0.038 0.000 2.258 357 K HA 0.375 4.713 4.320 0.030 0.000 0.284 357 K C -0.660 175.663 176.600 -0.461 0.000 1.051 357 K CA -0.306 55.700 56.287 -0.469 0.000 0.923 357 K CB 0.455 32.703 32.500 -0.420 0.000 1.046 357 K HN 0.543 nan 8.250 nan 0.000 0.474 358 I N 3.860 124.068 120.570 -0.604 0.000 2.371 358 I HA 0.115 4.303 4.170 0.030 0.000 0.282 358 I C -0.174 175.785 176.117 -0.263 0.000 1.031 358 I CA -0.426 60.602 61.300 -0.454 0.000 1.180 358 I CB 1.686 39.352 38.000 -0.556 0.000 1.336 358 I HN 0.589 nan 8.210 nan 0.000 0.467 359 S N 3.379 118.984 115.700 -0.158 0.000 2.686 359 S HA 0.202 4.690 4.470 0.030 0.000 0.270 359 S C 0.175 174.769 174.600 -0.010 0.000 1.194 359 S CA -0.408 57.743 58.200 -0.082 0.000 0.990 359 S CB 0.618 63.782 63.200 -0.060 0.000 1.029 359 S HN 0.713 nan 8.310 nan 0.000 0.560 360 D N -0.183 120.225 120.400 0.014 0.000 2.751 360 D HA -0.174 4.484 4.640 0.030 0.000 0.233 360 D C 0.190 176.508 176.300 0.029 0.000 1.149 360 D CA 0.354 54.364 54.000 0.018 0.000 0.682 360 D CB -1.293 39.506 40.800 -0.001 0.000 1.068 360 D HN 0.461 nan 8.370 nan 0.000 0.429 361 F N -0.122 119.780 119.950 -0.079 0.000 2.091 361 F HA -0.114 4.431 4.527 0.029 0.000 0.299 361 F C 0.111 175.882 175.800 -0.048 0.000 1.103 361 F CA 2.246 60.198 58.000 -0.080 0.000 1.228 361 F CB -1.385 37.565 39.000 -0.084 0.000 0.984 361 F HN 0.215 nan 8.300 nan 0.000 0.477 362 P HA -0.228 nan 4.420 nan 0.000 0.215 362 P C 1.934 179.091 177.300 -0.237 0.000 1.153 362 P CA 2.545 65.497 63.100 -0.246 0.000 0.853 362 P CB -0.475 31.193 31.700 -0.053 0.000 0.788 363 R N -0.384 120.029 120.500 -0.145 0.000 2.070 363 R HA -0.147 4.211 4.340 0.030 0.000 0.233 363 R C 2.516 178.733 176.300 -0.139 0.000 1.137 363 R CA 2.140 58.175 56.100 -0.109 0.000 0.945 363 R CB -0.566 29.698 30.300 -0.060 0.000 0.845 363 R HN 0.220 nan 8.270 nan 0.000 0.430 364 K N -0.109 120.196 120.400 -0.158 0.000 2.103 364 K HA -0.144 4.194 4.320 0.030 0.000 0.207 364 K C 2.318 178.790 176.600 -0.213 0.000 1.048 364 K CA 0.964 57.163 56.287 -0.148 0.000 0.930 364 K CB -0.159 32.273 32.500 -0.115 0.000 0.716 364 K HN 0.072 nan 8.250 nan 0.000 0.444 365 R N 1.159 121.423 120.500 -0.394 0.000 2.073 365 R HA -0.120 4.238 4.340 0.030 0.000 0.234 365 R C 2.179 178.349 176.300 -0.216 0.000 1.134 365 R CA 1.488 57.334 56.100 -0.423 0.000 0.952 365 R CB -0.222 29.619 30.300 -0.765 0.000 0.850 365 R HN 0.216 nan 8.270 nan 0.000 0.433 366 Q N 0.957 120.646 119.800 -0.185 0.000 2.084 366 Q HA -0.144 4.214 4.340 0.030 0.000 0.202 366 Q C 1.798 177.755 176.000 -0.072 0.000 0.978 366 Q CA 1.597 57.337 55.803 -0.105 0.000 0.844 366 Q CB -0.109 28.578 28.738 -0.086 0.000 0.898 366 Q HN 0.498 nan 8.270 nan 0.000 0.426 367 E N -0.335 119.820 120.200 -0.074 0.000 2.265 367 E HA -0.138 4.230 4.350 0.030 0.000 0.196 367 E C 1.696 178.276 176.600 -0.033 0.000 0.996 367 E CA 0.846 57.219 56.400 -0.046 0.000 0.832 367 E CB -0.016 29.658 29.700 -0.044 0.000 0.756 367 E HN 0.316 nan 8.360 nan 0.000 0.491 368 A N 0.881 123.675 122.820 -0.043 0.000 1.878 368 A HA -0.043 4.295 4.320 0.030 0.000 0.213 368 A C 2.479 180.067 177.584 0.007 0.000 1.192 368 A CA 0.522 52.552 52.037 -0.011 0.000 0.619 368 A CB -0.429 18.565 19.000 -0.009 0.000 0.837 368 A HN 0.096 nan 8.150 nan 0.000 0.446 369 V N 0.230 120.136 119.914 -0.013 0.000 2.343 369 V HA -0.250 3.888 4.120 0.030 0.000 0.247 369 V C 2.978 179.073 176.094 0.002 0.000 1.051 369 V CA 1.938 64.237 62.300 -0.002 0.000 1.036 369 V CB -1.121 30.692 31.823 -0.018 0.000 0.654 369 V HN 0.582 nan 8.190 nan 0.000 0.451 370 A N -0.721 122.094 122.820 -0.008 0.000 2.067 370 A HA 0.230 4.568 4.320 0.030 0.000 0.219 370 A C 2.136 179.723 177.584 0.005 0.000 1.158 370 A CA 1.485 53.520 52.037 -0.004 0.000 0.661 370 A CB -0.602 18.392 19.000 -0.011 0.000 0.801 370 A HN 1.290 nan 8.150 nan 0.000 0.452 371 G N -1.418 107.388 108.800 0.011 0.000 2.157 371 G HA2 -0.285 3.693 3.960 0.030 0.000 0.248 371 G HA3 -0.285 3.693 3.960 0.030 0.000 0.248 371 G C 1.042 175.951 174.900 0.015 0.000 0.979 371 G CA 0.636 45.749 45.100 0.021 0.000 0.650 371 G HN 0.536 nan 8.290 nan 0.000 0.529 372 R N -0.390 120.114 120.500 0.006 0.000 2.075 372 R HA 0.261 4.619 4.340 0.030 0.000 0.226 372 R C 0.974 177.276 176.300 0.003 0.000 1.114 372 R CA 1.296 57.398 56.100 0.003 0.000 0.972 372 R CB 0.132 30.430 30.300 -0.003 0.000 0.869 372 R HN 0.485 nan 8.270 nan 0.000 0.437 373 I N 1.107 121.675 120.570 -0.003 0.000 2.641 373 I HA 0.181 4.369 4.170 0.030 0.000 0.275 373 I C -2.130 173.971 176.117 -0.026 0.000 1.129 373 I CA -1.783 59.510 61.300 -0.012 0.000 1.094 373 I CB 2.195 40.188 38.000 -0.012 0.000 1.232 373 I HN -0.168 nan 8.210 nan 0.000 0.503 374 P HA -0.083 nan 4.420 nan 0.000 0.215 374 P C 0.385 177.572 177.300 -0.189 0.000 1.153 374 P CA 0.950 64.052 63.100 0.003 0.000 0.853 374 P CB 0.415 32.175 31.700 0.101 0.000 0.788 375 A N -1.317 121.276 122.820 -0.379 0.000 2.430 375 A HA 0.743 5.081 4.320 0.030 0.000 0.300 375 A C -1.059 176.354 177.584 -0.284 0.000 1.124 375 A CA -0.640 51.016 52.037 -0.636 0.000 0.766 375 A CB 1.088 19.274 19.000 -1.358 0.000 1.328 375 A HN -0.092 nan 8.150 nan 0.000 0.424 376 I N 0.171 120.616 120.570 -0.208 0.000 2.619 376 I HA 0.414 4.602 4.170 0.030 0.000 0.292 376 I C -1.461 174.701 176.117 0.076 0.000 1.100 376 I CA -0.218 61.117 61.300 0.058 0.000 1.043 376 I CB 2.090 40.212 38.000 0.203 0.000 1.239 376 I HN 0.553 nan 8.210 nan 0.000 0.420 377 F N 3.023 123.029 119.950 0.093 0.000 2.399 377 F HA 0.438 4.983 4.527 0.030 0.000 0.334 377 F C 0.920 176.598 175.800 -0.203 0.000 1.097 377 F CA -0.302 57.665 58.000 -0.056 0.000 1.076 377 F CB 1.877 40.812 39.000 -0.108 0.000 1.162 377 F HN 0.451 nan 8.300 nan 0.000 0.495 378 S N 2.346 117.731 115.700 -0.525 0.000 2.693 378 S HA 0.683 5.171 4.470 0.030 0.000 0.276 378 S C -2.742 171.581 174.600 -0.461 0.000 1.192 378 S CA -1.460 56.105 58.200 -1.059 0.000 0.994 378 S CB 1.345 63.359 63.200 -1.976 0.000 1.012 378 S HN 0.259 nan 8.310 nan 0.000 0.550 379 P HA 0.364 nan 4.420 nan 0.000 0.273 379 P C -0.848 176.244 177.300 -0.346 0.000 1.250 379 P CA -0.321 62.684 63.100 -0.158 0.000 0.793 379 P CB 0.215 31.954 31.700 0.065 0.000 1.011 380 A N 1.199 123.845 122.820 -0.289 0.000 2.302 380 A HA 0.689 5.027 4.320 0.030 0.000 0.285 380 A C -0.480 176.838 177.584 -0.444 0.000 1.105 380 A CA -0.096 51.664 52.037 -0.462 0.000 0.816 380 A CB -0.385 18.349 19.000 -0.444 0.000 1.067 380 A HN 0.555 nan 8.150 nan 0.000 0.489 381 F N -1.160 118.301 119.950 -0.815 0.000 2.662 381 F HA 0.838 5.387 4.527 0.036 0.000 0.312 381 F C -1.601 173.767 175.800 -0.721 0.000 1.113 381 F CA -1.361 56.273 58.000 -0.611 0.000 0.951 381 F CB 1.066 39.782 39.000 -0.473 0.000 1.344 381 F HN 0.471 nan 8.300 nan 0.000 0.462 382 Y N -0.680 119.520 120.300 -0.166 0.000 2.602 382 Y HA 0.468 5.032 4.550 0.024 0.000 0.342 382 Y C 1.317 177.301 175.900 0.139 0.000 1.029 382 Y CA -0.610 57.435 58.100 -0.092 0.000 1.080 382 Y CB 1.864 40.277 38.460 -0.079 0.000 1.284 382 Y HN 0.773 nan 8.280 nan 0.000 0.485 383 T N -3.029 111.742 114.554 0.362 0.000 3.014 383 T HA 0.182 4.550 4.350 0.030 0.000 0.263 383 T C 0.398 175.281 174.700 0.305 0.000 1.078 383 T CA 0.894 63.205 62.100 0.353 0.000 1.135 383 T CB -0.244 68.882 68.868 0.429 0.000 0.895 383 T HN 0.596 nan 8.240 nan 0.000 0.480 384 S N -0.865 115.027 115.700 0.321 0.000 2.615 384 S HA 0.603 5.091 4.470 0.030 0.000 0.269 384 S C 0.312 175.067 174.600 0.257 0.000 1.161 384 S CA -0.961 57.391 58.200 0.253 0.000 0.817 384 S CB 2.076 65.382 63.200 0.177 0.000 1.131 384 S HN 0.020 nan 8.310 nan 0.000 0.467 385 R N 0.192 120.726 120.500 0.057 0.000 2.133 385 R HA -0.065 4.293 4.340 0.030 0.000 0.247 385 R C 0.182 176.165 176.300 -0.527 0.000 1.151 385 R CA 2.106 57.981 56.100 -0.376 0.000 0.971 385 R CB -0.780 29.174 30.300 -0.577 0.000 0.866 385 R HN 0.782 nan 8.270 nan 0.000 0.447 386 Y N -1.318 118.991 120.300 0.016 0.000 2.672 386 Y HA 0.443 5.011 4.550 0.031 0.000 0.272 386 Y C 0.817 176.741 175.900 0.041 0.000 1.055 386 Y CA -0.327 57.776 58.100 0.005 0.000 1.151 386 Y CB 0.782 39.224 38.460 -0.029 0.000 1.190 386 Y HN 0.120 nan 8.280 nan 0.000 0.574 387 G N -0.884 108.045 108.800 0.214 0.000 2.641 387 G HA2 0.239 4.217 3.960 0.030 0.000 0.239 387 G HA3 0.239 4.217 3.960 0.030 0.000 0.239 387 G C -1.013 173.991 174.900 0.174 0.000 1.402 387 G CA -0.574 44.609 45.100 0.138 0.000 1.046 387 G HN 0.141 nan 8.290 nan 0.000 0.565 388 Y N -0.006 120.424 120.300 0.217 0.000 2.480 388 Y HA 0.261 4.833 4.550 0.037 0.000 0.338 388 Y C 0.995 176.911 175.900 0.028 0.000 1.220 388 Y CA 0.397 58.596 58.100 0.165 0.000 1.430 388 Y CB 0.733 39.305 38.460 0.187 0.000 1.311 388 Y HN 0.226 nan 8.280 nan 0.000 0.575 389 K N 4.003 124.434 120.400 0.052 0.000 2.185 389 K HA 0.639 4.977 4.320 0.030 0.000 0.269 389 K C -1.282 174.993 176.600 -0.543 0.000 0.987 389 K CA -0.376 55.649 56.287 -0.436 0.000 0.865 389 K CB 0.547 32.897 32.500 -0.250 0.000 1.090 389 K HN 0.761 nan 8.250 nan 0.000 0.450 390 M N 3.017 122.069 119.600 -0.913 0.000 2.618 390 M HA 0.441 4.939 4.480 0.030 0.000 0.281 390 M C -0.994 174.675 176.300 -1.051 0.000 1.267 390 M CA -0.932 53.755 55.300 -1.021 0.000 0.845 390 M CB 2.046 33.930 32.600 -1.194 0.000 1.732 390 M HN 0.886 nan 8.290 nan 0.000 0.461 391 C N -0.379 118.463 119.300 -0.764 0.000 3.336 391 C HA 0.895 5.373 4.460 0.030 0.000 0.339 391 C C -1.555 173.269 174.990 -0.275 0.000 1.468 391 C CA -1.026 57.709 59.018 -0.472 0.000 1.287 391 C CB 0.962 28.493 27.740 -0.348 0.000 1.682 391 C HN 0.955 nan 8.230 nan 0.000 0.451 392 L N 1.002 122.110 121.223 -0.192 0.000 2.319 392 L HA 0.760 5.118 4.340 0.030 0.000 0.267 392 L C -0.139 176.678 176.870 -0.089 0.000 1.011 392 L CA -0.640 54.177 54.840 -0.039 0.000 0.818 392 L CB 1.630 43.747 42.059 0.096 0.000 1.316 392 L HN 0.864 nan 8.230 nan 0.000 0.432 393 R N 1.707 122.234 120.500 0.045 0.000 2.538 393 R HA 0.655 5.013 4.340 0.030 0.000 0.292 393 R C -1.781 174.644 176.300 0.207 0.000 1.008 393 R CA -0.462 55.584 56.100 -0.089 0.000 0.896 393 R CB 2.216 32.313 30.300 -0.338 0.000 1.187 393 R HN 0.669 nan 8.270 nan 0.000 0.440 394 I N 3.285 123.969 120.570 0.190 0.000 2.689 394 I HA 0.429 4.617 4.170 0.030 0.000 0.299 394 I C -1.603 174.560 176.117 0.076 0.000 1.059 394 I CA -1.034 60.408 61.300 0.238 0.000 1.055 394 I CB 1.787 39.917 38.000 0.216 0.000 1.243 394 I HN 0.684 nan 8.210 nan 0.000 0.425 395 Y N 6.879 127.256 120.300 0.128 0.000 2.464 395 Y HA 0.345 4.913 4.550 0.029 0.000 0.326 395 Y C 0.751 176.705 175.900 0.090 0.000 0.969 395 Y CA -0.645 57.518 58.100 0.105 0.000 1.270 395 Y CB 1.415 39.960 38.460 0.142 0.000 1.103 395 Y HN 0.470 nan 8.280 nan 0.000 0.491 396 L N 1.492 122.808 121.223 0.155 0.000 2.265 396 L HA -0.197 4.161 4.340 0.030 0.000 0.215 396 L C 1.262 178.208 176.870 0.128 0.000 1.117 396 L CA 1.442 56.359 54.840 0.127 0.000 0.782 396 L CB -0.023 42.054 42.059 0.030 0.000 0.914 396 L HN 0.573 nan 8.230 nan 0.000 0.441 397 N N -0.144 118.641 118.700 0.141 0.000 2.282 397 N HA 0.247 5.005 4.740 0.030 0.000 0.240 397 N C 0.085 175.684 175.510 0.148 0.000 1.182 397 N CA 0.573 53.694 53.050 0.119 0.000 0.874 397 N CB 0.683 39.215 38.487 0.076 0.000 1.126 397 N HN 0.242 nan 8.380 nan 0.000 0.516 398 G N 0.650 109.570 108.800 0.199 0.000 2.733 398 G HA2 -0.129 3.849 3.960 0.030 0.000 0.686 398 G HA3 -0.129 3.849 3.960 0.030 0.000 0.686 398 G C -1.256 173.664 174.900 0.033 0.000 1.373 398 G CA -0.309 44.874 45.100 0.139 0.000 0.838 398 G HN 0.472 nan 8.290 nan 0.000 0.588 399 D N -0.557 119.758 120.400 -0.141 0.000 2.661 399 D HA 0.741 5.399 4.640 0.030 0.000 0.228 399 D C 1.173 177.378 176.300 -0.158 0.000 1.183 399 D CA 1.510 55.300 54.000 -0.349 0.000 0.844 399 D CB 1.328 41.521 40.800 -1.012 0.000 1.555 399 D HN 1.956 nan 8.370 nan 0.000 0.453 400 G N 1.259 109.974 108.800 -0.141 0.000 2.672 400 G HA2 -0.414 3.564 3.960 0.030 0.000 0.324 400 G HA3 -0.414 3.564 3.960 0.030 0.000 0.324 400 G C 1.288 176.151 174.900 -0.061 0.000 1.286 400 G CA 1.820 46.870 45.100 -0.083 0.000 1.004 400 G HN 1.150 nan 8.290 nan 0.000 0.548 401 T N -1.340 113.179 114.554 -0.058 0.000 2.946 401 T HA 0.199 4.567 4.350 0.030 0.000 0.271 401 T C 2.080 176.707 174.700 -0.122 0.000 1.104 401 T CA 1.831 63.885 62.100 -0.076 0.000 1.114 401 T CB -0.281 68.540 68.868 -0.077 0.000 0.867 401 T HN 1.727 nan 8.240 nan 0.000 0.513 402 G N 0.280 109.011 108.800 -0.115 0.000 3.159 402 G HA2 0.401 4.379 3.960 0.030 0.000 0.232 402 G HA3 0.401 4.379 3.960 0.030 0.000 0.232 402 G C 0.756 175.653 174.900 -0.006 0.000 1.116 402 G CA -0.245 44.775 45.100 -0.133 0.000 0.767 402 G HN 0.859 nan 8.290 nan 0.000 0.547 403 R N 0.730 121.221 120.500 -0.014 0.000 2.501 403 R HA 0.418 4.776 4.340 0.030 0.000 0.319 403 R C 1.610 177.937 176.300 0.045 0.000 0.913 403 R CA 0.882 56.992 56.100 0.017 0.000 1.104 403 R CB -1.401 28.897 30.300 -0.003 0.000 0.901 403 R HN 1.569 nan 8.270 nan 0.000 0.407 404 G N 0.916 109.757 108.800 0.069 0.000 2.253 404 G HA2 -0.340 3.638 3.960 0.030 0.000 0.251 404 G HA3 -0.340 3.638 3.960 0.030 0.000 0.251 404 G C 1.244 176.197 174.900 0.089 0.000 0.998 404 G CA 1.416 46.556 45.100 0.068 0.000 0.621 404 G HN 1.870 nan 8.290 nan 0.000 0.524 405 T N -3.809 110.829 114.554 0.140 0.000 2.999 405 T HA 0.398 4.766 4.350 0.030 0.000 0.247 405 T C 0.814 175.683 174.700 0.282 0.000 1.012 405 T CA 0.931 63.161 62.100 0.217 0.000 1.048 405 T CB 0.356 69.413 68.868 0.315 0.000 1.020 405 T HN 0.662 nan 8.240 nan 0.000 0.478 406 H N -0.318 118.769 119.070 0.029 0.000 2.864 406 H HA 0.637 5.211 4.556 0.030 0.000 0.354 406 H C -1.487 173.882 175.328 0.067 0.000 1.208 406 H CA -1.312 54.757 56.048 0.034 0.000 1.191 406 H CB 2.220 31.995 29.762 0.023 0.000 1.889 406 H HN 0.069 nan 8.280 nan 0.000 0.574 407 L N 1.338 122.699 121.223 0.230 0.000 2.276 407 L HA 0.295 4.653 4.340 0.030 0.000 0.286 407 L C -0.589 176.416 176.870 0.225 0.000 1.061 407 L CA 0.031 54.999 54.840 0.213 0.000 0.807 407 L CB 1.047 43.226 42.059 0.201 0.000 1.177 407 L HN 0.397 nan 8.230 nan 0.000 0.429 408 S N 6.295 122.102 115.700 0.179 0.000 2.451 408 S HA 0.658 5.146 4.470 0.030 0.000 0.301 408 S C -0.684 173.881 174.600 -0.059 0.000 1.116 408 S CA -0.558 57.651 58.200 0.015 0.000 1.093 408 S CB 1.236 64.451 63.200 0.025 0.000 1.017 408 S HN 0.685 nan 8.310 nan 0.000 0.482 409 L N 3.761 124.732 121.223 -0.419 0.000 2.385 409 L HA 0.670 5.028 4.340 0.030 0.000 0.273 409 L C -1.885 174.618 176.870 -0.612 0.000 0.990 409 L CA -0.673 53.948 54.840 -0.365 0.000 0.821 409 L CB 1.059 42.784 42.059 -0.556 0.000 1.279 409 L HN 0.608 nan 8.230 nan 0.000 0.412 410 F N 3.152 123.159 119.950 0.095 0.000 2.593 410 F HA 0.454 4.998 4.527 0.029 0.000 0.320 410 F C -0.469 175.450 175.800 0.198 0.000 1.060 410 F CA -0.618 57.449 58.000 0.112 0.000 0.940 410 F CB 1.891 40.928 39.000 0.061 0.000 1.268 410 F HN 0.223 nan 8.300 nan 0.000 0.475 411 F N 2.033 122.158 119.950 0.292 0.000 2.421 411 F HA 0.778 5.322 4.527 0.029 0.000 0.337 411 F C -1.120 174.761 175.800 0.135 0.000 1.105 411 F CA -1.023 57.132 58.000 0.259 0.000 1.049 411 F CB 1.144 40.452 39.000 0.512 0.000 1.139 411 F HN 0.125 nan 8.300 nan 0.000 0.479 412 V N 6.359 125.861 119.914 -0.686 0.000 2.531 412 V HA 0.375 4.513 4.120 0.030 0.000 0.301 412 V C -0.812 174.774 176.094 -0.846 0.000 1.034 412 V CA -0.975 60.988 62.300 -0.562 0.000 0.865 412 V CB 1.579 33.247 31.823 -0.259 0.000 0.995 412 V HN 0.593 nan 8.190 nan 0.000 0.424 413 V N 6.320 125.883 119.914 -0.586 0.000 2.406 413 V HA 0.448 4.586 4.120 0.030 0.000 0.272 413 V C 0.227 176.151 176.094 -0.284 0.000 1.043 413 V CA -0.063 61.960 62.300 -0.462 0.000 0.915 413 V CB 1.214 32.910 31.823 -0.211 0.000 0.988 413 V HN 0.814 nan 8.190 nan 0.000 0.466 414 M N 3.732 123.172 119.600 -0.267 0.000 2.654 414 M HA 0.481 4.979 4.480 0.030 0.000 0.310 414 M C 0.012 176.262 176.300 -0.085 0.000 1.211 414 M CA -0.742 54.441 55.300 -0.195 0.000 0.947 414 M CB 1.531 33.978 32.600 -0.255 0.000 1.647 414 M HN 0.431 nan 8.290 nan 0.000 0.481 415 K N 1.081 121.432 120.400 -0.082 0.000 2.378 415 K HA 0.306 4.644 4.320 0.030 0.000 0.288 415 K C -0.310 176.302 176.600 0.021 0.000 1.057 415 K CA -0.097 56.170 56.287 -0.034 0.000 0.971 415 K CB 0.287 32.750 32.500 -0.062 0.000 0.975 415 K HN 0.825 nan 8.250 nan 0.000 0.475 416 G N 3.901 112.765 108.800 0.108 0.000 2.410 416 G HA2 0.270 4.248 3.960 0.030 0.000 0.330 416 G HA3 0.270 4.248 3.960 0.030 0.000 0.330 416 G C -1.631 173.361 174.900 0.153 0.000 1.142 416 G CA -1.417 43.782 45.100 0.165 0.000 0.902 416 G HN 0.544 nan 8.290 nan 0.000 0.491 417 P HA -0.077 nan 4.420 nan 0.000 0.222 417 P C 0.437 177.809 177.300 0.120 0.000 1.147 417 P CA 0.824 63.997 63.100 0.121 0.000 0.790 417 P CB 0.460 32.234 31.700 0.123 0.000 0.780 418 N N -0.280 118.511 118.700 0.151 0.000 2.234 418 N HA 0.014 4.772 4.740 0.030 0.000 0.227 418 N C 0.594 176.189 175.510 0.142 0.000 1.151 418 N CA -0.139 52.986 53.050 0.124 0.000 0.865 418 N CB 0.068 38.636 38.487 0.135 0.000 1.066 418 N HN -0.013 nan 8.380 nan 0.000 0.515 419 D N 1.964 122.490 120.400 0.209 0.000 2.172 419 D HA -0.155 4.503 4.640 0.030 0.000 0.196 419 D C 1.857 178.388 176.300 0.386 0.000 0.999 419 D CA 0.992 55.223 54.000 0.386 0.000 0.856 419 D CB -0.029 40.970 40.800 0.331 0.000 0.934 419 D HN 0.293 nan 8.370 nan 0.000 0.453 420 A N 0.096 123.038 122.820 0.204 0.000 2.076 420 A HA -0.122 4.216 4.320 0.030 0.000 0.220 420 A C 2.175 179.846 177.584 0.144 0.000 1.160 420 A CA 0.908 53.042 52.037 0.161 0.000 0.653 420 A CB -0.520 18.529 19.000 0.081 0.000 0.801 420 A HN 0.293 nan 8.150 nan 0.000 0.455 421 L N -0.974 120.310 121.223 0.102 0.000 2.567 421 L HA 0.159 4.517 4.340 0.030 0.000 0.225 421 L C -0.156 176.705 176.870 -0.015 0.000 1.119 421 L CA -0.453 54.407 54.840 0.034 0.000 0.871 421 L CB -0.156 41.899 42.059 -0.006 0.000 1.036 421 L HN 0.181 nan 8.230 nan 0.000 0.459 422 L N 0.141 121.345 121.223 -0.032 0.000 2.400 422 L HA 0.500 4.858 4.340 0.030 0.000 0.264 422 L C 0.817 177.486 176.870 -0.334 0.000 1.061 422 L CA -0.141 54.515 54.840 -0.306 0.000 0.799 422 L CB 0.423 42.039 42.059 -0.737 0.000 1.240 422 L HN -0.024 nan 8.230 nan 0.000 0.461 423 R N 0.149 120.412 120.500 -0.394 0.000 2.357 423 R HA 0.542 4.900 4.340 0.030 0.000 0.296 423 R C -1.416 174.604 176.300 -0.466 0.000 1.052 423 R CA -0.374 55.581 56.100 -0.242 0.000 0.988 423 R CB -0.057 30.191 30.300 -0.087 0.000 1.025 423 R HN 0.622 nan 8.270 nan 0.000 0.469 424 W N 2.279 123.693 121.300 0.189 0.000 2.844 424 W HA 0.576 5.239 4.660 0.005 0.000 0.340 424 W C -1.582 175.023 176.519 0.144 0.000 1.093 424 W CA -1.820 55.651 57.345 0.209 0.000 1.212 424 W CB 1.650 31.224 29.460 0.189 0.000 1.422 424 W HN 0.658 nan 8.180 nan 0.000 0.515 425 P HA 0.160 nan 4.420 nan 0.000 0.274 425 P C -0.956 176.545 177.300 0.334 0.000 1.246 425 P CA -0.366 63.045 63.100 0.518 0.000 0.795 425 P CB 0.885 32.827 31.700 0.404 0.000 1.006 426 F N 2.084 122.220 119.950 0.310 0.000 2.578 426 F HA 0.102 4.643 4.527 0.023 0.000 0.381 426 F C 0.710 176.424 175.800 -0.144 0.000 1.069 426 F CA 0.263 58.197 58.000 -0.111 0.000 1.231 426 F CB 0.050 39.082 39.000 0.052 0.000 1.086 426 F HN 0.311 nan 8.300 nan 0.000 0.564 427 N N 3.591 121.776 118.700 -0.859 0.000 2.536 427 N HA 0.082 4.840 4.740 0.030 0.000 0.286 427 N C -1.383 173.692 175.510 -0.725 0.000 1.577 427 N CA -0.313 52.353 53.050 -0.638 0.000 0.883 427 N CB 0.144 38.441 38.487 -0.317 0.000 1.390 427 N HN 0.491 nan 8.380 nan 0.000 0.491 428 Q N 0.570 119.668 119.800 -1.170 0.000 2.235 428 Q HA 0.173 4.531 4.340 0.030 0.000 0.250 428 Q C -0.218 175.488 176.000 -0.490 0.000 0.909 428 Q CA -0.236 55.132 55.803 -0.726 0.000 0.910 428 Q CB 1.659 29.968 28.738 -0.714 0.000 1.223 428 Q HN 0.235 nan 8.270 nan 0.000 0.432 429 K N 1.021 121.208 120.400 -0.356 0.000 2.382 429 K HA 0.239 4.577 4.320 0.030 0.000 0.275 429 K C -0.892 175.445 176.600 -0.438 0.000 1.009 429 K CA -0.128 55.946 56.287 -0.355 0.000 0.970 429 K CB 0.546 32.903 32.500 -0.238 0.000 0.934 429 K HN 0.314 nan 8.250 nan 0.000 0.479 430 V N 3.442 122.918 119.914 -0.730 0.000 2.540 430 V HA 0.256 4.394 4.120 0.030 0.000 0.302 430 V C -0.567 175.158 176.094 -0.615 0.000 1.035 430 V CA -0.817 61.002 62.300 -0.803 0.000 0.873 430 V CB 2.011 32.984 31.823 -1.416 0.000 0.992 430 V HN 0.857 nan 8.190 nan 0.000 0.428 431 T N 6.460 120.841 114.554 -0.288 0.000 2.797 431 T HA 0.696 5.064 4.350 0.030 0.000 0.279 431 T C -0.483 174.205 174.700 -0.021 0.000 0.991 431 T CA -0.295 61.736 62.100 -0.115 0.000 0.979 431 T CB 0.891 69.729 68.868 -0.050 0.000 0.943 431 T HN 0.354 nan 8.240 nan 0.000 0.444 432 L N 4.045 125.311 121.223 0.071 0.000 2.346 432 L HA 0.717 5.075 4.340 0.030 0.000 0.274 432 L C -0.367 176.657 176.870 0.257 0.000 1.007 432 L CA -0.829 54.061 54.840 0.084 0.000 0.818 432 L CB 1.682 43.697 42.059 -0.073 0.000 1.284 432 L HN 0.460 nan 8.230 nan 0.000 0.424 433 M N 3.923 123.666 119.600 0.239 0.000 2.531 433 M HA 0.464 4.962 4.480 0.030 0.000 0.286 433 M C -1.501 175.007 176.300 0.347 0.000 1.232 433 M CA -0.695 54.820 55.300 0.358 0.000 0.877 433 M CB 3.092 35.774 32.600 0.136 0.000 1.726 433 M HN 0.292 nan 8.290 nan 0.000 0.463 434 L N 3.359 124.811 121.223 0.382 0.000 2.316 434 L HA 0.578 4.936 4.340 0.030 0.000 0.280 434 L C -1.467 175.580 176.870 0.294 0.000 1.006 434 L CA -0.295 54.718 54.840 0.289 0.000 0.836 434 L CB 0.947 43.127 42.059 0.201 0.000 1.221 434 L HN 0.654 nan 8.230 nan 0.000 0.418 435 L N 3.936 125.301 121.223 0.237 0.000 2.367 435 L HA 0.248 4.606 4.340 0.030 0.000 0.275 435 L C 0.055 177.192 176.870 0.445 0.000 1.129 435 L CA -0.337 54.642 54.840 0.230 0.000 0.839 435 L CB 0.542 42.593 42.059 -0.013 0.000 1.133 435 L HN 0.617 nan 8.230 nan 0.000 0.453 436 D N 3.081 123.848 120.400 0.612 0.000 2.325 436 D HA 0.027 4.685 4.640 0.030 0.000 0.251 436 D C 0.564 176.865 176.300 0.002 0.000 1.196 436 D CA 0.036 54.019 54.000 -0.029 0.000 0.866 436 D CB 1.082 41.713 40.800 -0.281 0.000 1.101 436 D HN 0.457 nan 8.370 nan 0.000 0.476 437 Q N 2.807 122.563 119.800 -0.073 0.000 2.466 437 Q HA -0.034 4.324 4.340 0.030 0.000 0.210 437 Q C 0.447 176.396 176.000 -0.085 0.000 0.961 437 Q CA 0.178 55.953 55.803 -0.047 0.000 0.953 437 Q CB 0.066 28.801 28.738 -0.005 0.000 1.011 437 Q HN 0.410 nan 8.270 nan 0.000 0.516 438 N N 0.621 119.240 118.700 -0.135 0.000 2.205 438 N HA -0.039 4.718 4.740 0.030 0.000 0.201 438 N C -0.233 175.196 175.510 -0.135 0.000 1.128 438 N CA -0.031 52.940 53.050 -0.133 0.000 0.867 438 N CB 0.300 38.688 38.487 -0.167 0.000 0.996 438 N HN 0.050 nan 8.380 nan 0.000 0.503 439 N N -1.043 117.577 118.700 -0.134 0.000 2.716 439 N HA -0.292 4.466 4.740 0.030 0.000 0.250 439 N C 0.481 175.840 175.510 -0.252 0.000 1.033 439 N CA 1.284 54.240 53.050 -0.156 0.000 0.727 439 N CB -1.021 37.439 38.487 -0.045 0.000 0.950 439 N HN 0.454 nan 8.380 nan 0.000 0.541 440 R N -0.963 119.350 120.500 -0.312 0.000 2.383 440 R HA 0.600 4.958 4.340 0.030 0.000 0.205 440 R C 1.067 177.209 176.300 -0.264 0.000 0.875 440 R CA 1.422 57.379 56.100 -0.239 0.000 1.039 440 R CB -0.327 29.875 30.300 -0.164 0.000 1.267 440 R HN 0.765 nan 8.270 nan 0.000 0.635 441 E N 2.035 122.045 120.200 -0.316 0.000 2.642 441 E HA 0.469 4.837 4.350 0.030 0.000 0.284 441 E C -1.325 175.243 176.600 -0.054 0.000 1.039 441 E CA -0.764 55.531 56.400 -0.175 0.000 0.777 441 E CB -0.254 29.409 29.700 -0.061 0.000 1.473 441 E HN 0.554 nan 8.360 nan 0.000 0.388 442 H N -0.059 119.073 119.070 0.104 0.000 2.551 442 H HA 0.445 5.019 4.556 0.031 0.000 0.358 442 H C 0.404 175.806 175.328 0.123 0.000 1.151 442 H CA -0.715 55.438 56.048 0.176 0.000 1.374 442 H CB 1.771 31.600 29.762 0.112 0.000 1.473 442 H HN 0.345 nan 8.280 nan 0.000 0.574 443 V N 4.492 124.532 119.914 0.211 0.000 2.461 443 V HA 0.187 4.325 4.120 0.030 0.000 0.275 443 V C 0.607 176.693 176.094 -0.013 0.000 1.047 443 V CA -0.141 62.107 62.300 -0.086 0.000 0.955 443 V CB 0.652 32.229 31.823 -0.409 0.000 0.988 443 V HN 0.545 nan 8.190 nan 0.000 0.471 444 I N 3.974 124.525 120.570 -0.032 0.000 2.769 444 I HA 0.705 4.893 4.170 0.030 0.000 0.298 444 I C -1.629 174.546 176.117 0.097 0.000 1.128 444 I CA -0.260 61.104 61.300 0.106 0.000 1.031 444 I CB 2.391 40.459 38.000 0.114 0.000 1.235 444 I HN 0.649 nan 8.210 nan 0.000 0.423 445 D N 4.641 125.195 120.400 0.257 0.000 2.599 445 D HA 0.839 5.497 4.640 0.030 0.000 0.252 445 D C -1.782 174.643 176.300 0.208 0.000 1.232 445 D CA -0.167 53.975 54.000 0.236 0.000 0.819 445 D CB 2.601 43.612 40.800 0.353 0.000 1.401 445 D HN 0.821 nan 8.370 nan 0.000 0.429 446 A N 0.672 123.586 122.820 0.158 0.000 2.594 446 A HA 0.777 5.115 4.320 0.030 0.000 0.295 446 A C -1.694 175.970 177.584 0.133 0.000 1.071 446 A CA -0.747 51.322 52.037 0.054 0.000 0.685 446 A CB 0.992 19.980 19.000 -0.020 0.000 1.285 446 A HN 0.561 nan 8.150 nan 0.000 0.405 447 F N -0.578 119.371 119.950 -0.001 0.000 2.613 447 F HA 0.905 5.448 4.527 0.028 0.000 0.310 447 F C -0.731 175.035 175.800 -0.057 0.000 1.085 447 F CA -1.151 56.847 58.000 -0.003 0.000 0.945 447 F CB 1.561 40.586 39.000 0.042 0.000 1.298 447 F HN 0.564 nan 8.300 nan 0.000 0.455 448 R N 2.766 123.383 120.500 0.194 0.000 2.265 448 R HA 0.624 4.982 4.340 0.030 0.000 0.328 448 R C -3.070 173.289 176.300 0.099 0.000 0.969 448 R CA -2.356 53.762 56.100 0.029 0.000 0.832 448 R CB 0.757 31.054 30.300 -0.005 0.000 1.139 448 R HN 0.476 nan 8.270 nan 0.000 0.457 449 P HA 0.008 nan 4.420 nan 0.000 0.266 449 P C -1.068 176.064 177.300 -0.281 0.000 1.195 449 P CA 0.040 62.829 63.100 -0.519 0.000 0.768 449 P CB 0.536 31.502 31.700 -1.223 0.000 0.838 450 D N 2.026 122.409 120.400 -0.028 0.000 2.280 450 D HA 0.031 4.689 4.640 0.030 0.000 0.243 450 D C 1.219 177.623 176.300 0.173 0.000 1.129 450 D CA -0.328 53.739 54.000 0.111 0.000 0.848 450 D CB 1.317 42.231 40.800 0.191 0.000 1.107 450 D HN 0.098 nan 8.370 nan 0.000 0.471 451 V N 2.107 122.077 119.914 0.095 0.000 2.982 451 V HA -0.174 3.964 4.120 0.030 0.000 0.265 451 V C 1.807 178.005 176.094 0.173 0.000 1.122 451 V CA 2.044 64.424 62.300 0.133 0.000 1.143 451 V CB -1.542 30.327 31.823 0.077 0.000 0.726 451 V HN 0.686 nan 8.190 nan 0.000 0.507 452 T N -3.487 111.164 114.554 0.162 0.000 3.060 452 T HA 0.163 4.531 4.350 0.030 0.000 0.249 452 T C 0.964 175.755 174.700 0.152 0.000 1.079 452 T CA 0.621 62.803 62.100 0.136 0.000 1.013 452 T CB 0.014 68.939 68.868 0.095 0.000 0.975 452 T HN 0.474 nan 8.240 nan 0.000 0.518 453 S N 1.733 117.572 115.700 0.233 0.000 2.545 453 S HA 0.330 4.818 4.470 0.030 0.000 0.275 453 S C 1.585 176.256 174.600 0.118 0.000 1.299 453 S CA -0.122 58.188 58.200 0.184 0.000 1.048 453 S CB 0.872 64.230 63.200 0.263 0.000 0.938 453 S HN 0.540 nan 8.310 nan 0.000 0.496 454 S N 3.737 119.446 115.700 0.015 0.000 2.469 454 S HA -0.071 4.417 4.470 0.030 0.000 0.238 454 S C 1.733 176.262 174.600 -0.118 0.000 0.998 454 S CA 1.086 59.271 58.200 -0.025 0.000 0.957 454 S CB -0.417 62.757 63.200 -0.043 0.000 0.764 454 S HN 0.614 nan 8.310 nan 0.000 0.514 455 S N 1.033 116.563 115.700 -0.283 0.000 2.442 455 S HA 0.120 4.608 4.470 0.030 0.000 0.236 455 S C 0.608 174.801 174.600 -0.678 0.000 1.007 455 S CA 0.954 58.799 58.200 -0.591 0.000 0.965 455 S CB -0.399 62.221 63.200 -0.966 0.000 0.773 455 S HN 0.751 nan 8.310 nan 0.000 0.504 456 F N 0.745 120.807 119.950 0.188 0.000 2.654 456 F HA 0.335 4.878 4.527 0.025 0.000 0.303 456 F C 0.862 176.887 175.800 0.374 0.000 1.099 456 F CA -0.623 57.569 58.000 0.319 0.000 1.270 456 F CB 0.224 39.453 39.000 0.382 0.000 1.024 456 F HN -0.050 nan 8.300 nan 0.000 0.548 457 Q N 1.051 121.018 119.800 0.278 0.000 2.318 457 Q HA 0.201 4.559 4.340 0.030 0.000 0.222 457 Q C 0.335 176.277 176.000 -0.097 0.000 1.003 457 Q CA -0.642 55.274 55.803 0.188 0.000 0.936 457 Q CB 0.740 29.512 28.738 0.056 0.000 1.204 457 Q HN 0.269 nan 8.270 nan 0.000 0.524 458 R N 1.499 121.697 120.500 -0.503 0.000 2.484 458 R HA 0.089 4.447 4.340 0.030 0.000 0.293 458 R C -2.113 173.800 176.300 -0.644 0.000 1.023 458 R CA -1.021 54.283 56.100 -1.327 0.000 1.037 458 R CB -0.145 29.321 30.300 -1.390 0.000 0.951 458 R HN 0.241 nan 8.270 nan 0.000 0.418 459 P HA -0.080 nan 4.420 nan 0.000 0.265 459 P C -0.270 176.895 177.300 -0.226 0.000 1.193 459 P CA -0.090 62.841 63.100 -0.281 0.000 0.765 459 P CB 1.011 32.590 31.700 -0.200 0.000 0.823 460 V N 2.347 122.162 119.914 -0.164 0.000 3.151 460 V HA 0.068 4.206 4.120 0.030 0.000 0.241 460 V C 0.859 176.891 176.094 -0.103 0.000 1.173 460 V CA 1.006 63.231 62.300 -0.126 0.000 1.154 460 V CB -0.465 31.294 31.823 -0.107 0.000 0.898 460 V HN 0.501 nan 8.190 nan 0.000 0.473 461 N N 0.439 119.075 118.700 -0.106 0.000 2.491 461 N HA 0.137 4.895 4.740 0.030 0.000 0.279 461 N C 0.520 175.967 175.510 -0.106 0.000 1.236 461 N CA -0.234 52.758 53.050 -0.097 0.000 0.982 461 N CB 0.811 39.242 38.487 -0.094 0.000 1.194 461 N HN 0.010 nan 8.380 nan 0.000 0.582 462 D N -0.051 120.284 120.400 -0.109 0.000 2.178 462 D HA -0.033 4.625 4.640 0.030 0.000 0.201 462 D C -0.291 175.924 176.300 -0.142 0.000 0.980 462 D CA 1.602 55.529 54.000 -0.122 0.000 0.842 462 D CB 0.330 41.047 40.800 -0.137 0.000 0.948 462 D HN 0.340 nan 8.370 nan 0.000 0.472 463 M N -0.123 119.392 119.600 -0.142 0.000 2.446 463 M HA 0.289 4.787 4.480 0.030 0.000 0.294 463 M C -0.703 175.518 176.300 -0.132 0.000 1.158 463 M CA -0.964 54.248 55.300 -0.147 0.000 0.899 463 M CB 2.293 34.810 32.600 -0.139 0.000 1.687 463 M HN -0.308 nan 8.290 nan 0.000 0.455 464 N N 1.236 119.846 118.700 -0.150 0.000 2.379 464 N HA 0.512 5.270 4.740 0.030 0.000 0.260 464 N C -0.524 174.894 175.510 -0.152 0.000 1.254 464 N CA -0.341 52.617 53.050 -0.153 0.000 0.958 464 N CB 0.678 39.058 38.487 -0.178 0.000 1.208 464 N HN 0.572 nan 8.380 nan 0.000 0.532 465 I N 1.002 121.476 120.570 -0.160 0.000 2.710 465 I HA 0.018 4.206 4.170 0.030 0.000 0.286 465 I C 1.006 177.006 176.117 -0.194 0.000 1.181 465 I CA -0.164 61.041 61.300 -0.158 0.000 1.430 465 I CB 0.259 38.166 38.000 -0.155 0.000 1.367 465 I HN 0.416 nan 8.210 nan 0.000 0.577 466 A N 5.444 128.160 122.820 -0.173 0.000 2.332 466 A HA 0.626 4.964 4.320 0.030 0.000 0.258 466 A C 0.084 177.597 177.584 -0.118 0.000 1.087 466 A CA -0.187 51.768 52.037 -0.137 0.000 0.802 466 A CB 0.529 19.455 19.000 -0.123 0.000 1.042 466 A HN 0.795 nan 8.150 nan 0.000 0.489 467 S N -0.247 115.489 115.700 0.061 0.000 2.556 467 S HA 0.894 5.382 4.470 0.030 0.000 0.271 467 S C -0.101 174.608 174.600 0.180 0.000 1.135 467 S CA 0.142 58.403 58.200 0.101 0.000 0.858 467 S CB 1.505 64.675 63.200 -0.049 0.000 1.114 467 S HN 2.385 nan 8.310 nan 0.000 0.468 468 G N 0.031 108.889 108.800 0.097 0.000 2.600 468 G HA2 0.316 4.294 3.960 0.030 0.000 0.072 468 G HA3 0.316 4.294 3.960 0.030 0.000 0.072 468 G C -1.490 173.278 174.900 -0.220 0.000 1.051 468 G CA 0.205 45.186 45.100 -0.199 0.000 1.230 468 G HN 1.324 nan 8.290 nan 0.000 0.547 469 C N 3.026 122.088 119.300 -0.398 0.000 2.409 469 C HA 0.509 4.987 4.460 0.030 0.000 0.297 469 C C -0.867 173.910 174.990 -0.355 0.000 1.083 469 C CA -0.737 58.157 59.018 -0.207 0.000 1.515 469 C CB 1.335 29.141 27.740 0.111 0.000 1.869 469 C HN 0.564 nan 8.230 nan 0.000 0.413 470 P HA -0.083 nan 4.420 nan 0.000 0.220 470 P C 0.372 177.615 177.300 -0.095 0.000 1.148 470 P CA 1.266 64.296 63.100 -0.117 0.000 0.803 470 P CB 0.438 32.156 31.700 0.030 0.000 0.782 471 L N -1.490 119.690 121.223 -0.070 0.000 3.100 471 L HA 0.282 4.640 4.340 0.030 0.000 0.259 471 L C 1.475 178.450 176.870 0.175 0.000 1.316 471 L CA -0.617 54.176 54.840 -0.078 0.000 0.992 471 L CB -0.374 41.547 42.059 -0.231 0.000 1.390 471 L HN -0.216 nan 8.230 nan 0.000 0.550 472 F N 0.884 120.843 119.950 0.015 0.000 2.102 472 F HA -0.117 4.429 4.527 0.031 0.000 0.298 472 F C 0.943 176.765 175.800 0.038 0.000 1.105 472 F CA 0.636 58.643 58.000 0.012 0.000 1.239 472 F CB 0.258 39.235 39.000 -0.038 0.000 0.991 472 F HN 0.310 nan 8.300 nan 0.000 0.474 473 C N 1.088 120.395 119.300 0.012 0.000 2.701 473 C HA 0.476 4.954 4.460 0.030 0.000 0.336 473 C C -2.754 172.128 174.990 -0.181 0.000 1.123 473 C CA -1.841 57.064 59.018 -0.189 0.000 1.326 473 C CB 0.956 28.539 27.740 -0.261 0.000 1.833 473 C HN 0.059 nan 8.230 nan 0.000 0.473 474 P HA 0.071 nan 4.420 nan 0.000 0.267 474 P C 0.825 177.981 177.300 -0.239 0.000 1.205 474 P CA 0.257 63.031 63.100 -0.543 0.000 0.765 474 P CB 0.755 32.195 31.700 -0.432 0.000 0.828 475 V N 2.894 122.719 119.914 -0.148 0.000 2.453 475 V HA -0.305 3.833 4.120 0.030 0.000 0.252 475 V C 2.266 178.345 176.094 -0.025 0.000 1.068 475 V CA 2.728 65.011 62.300 -0.028 0.000 1.070 475 V CB -1.346 30.487 31.823 0.017 0.000 0.664 475 V HN 0.701 nan 8.190 nan 0.000 0.461 476 S N 0.023 115.688 115.700 -0.059 0.000 2.348 476 S HA -0.305 4.183 4.470 0.030 0.000 0.221 476 S C 1.919 176.507 174.600 -0.019 0.000 1.033 476 S CA 1.765 59.947 58.200 -0.030 0.000 1.010 476 S CB -0.420 62.754 63.200 -0.044 0.000 0.891 476 S HN 0.629 nan 8.310 nan 0.000 0.442 477 K N 1.347 121.709 120.400 -0.062 0.000 1.972 477 K HA -0.222 4.116 4.320 0.030 0.000 0.227 477 K C 1.613 178.226 176.600 0.022 0.000 1.046 477 K CA 1.959 58.221 56.287 -0.041 0.000 1.013 477 K CB -0.562 31.851 32.500 -0.146 0.000 0.741 477 K HN 0.647 nan 8.250 nan 0.000 0.446 478 M N -0.764 118.774 119.600 -0.104 0.000 1.832 478 M HA 0.234 4.732 4.480 0.030 0.000 0.138 478 M C 1.322 177.672 176.300 0.084 0.000 1.015 478 M CA 1.581 56.887 55.300 0.010 0.000 1.028 478 M CB -0.897 31.563 32.600 -0.233 0.000 0.833 478 M HN 0.592 nan 8.290 nan 0.000 0.523 479 E N -0.535 119.733 120.200 0.114 0.000 4.239 479 E HA -0.328 4.040 4.350 0.030 0.000 0.202 479 E C 1.681 178.399 176.600 0.197 0.000 1.315 479 E CA 3.291 59.852 56.400 0.267 0.000 2.198 479 E CB -2.652 27.216 29.700 0.280 0.000 1.906 479 E HN 1.750 nan 8.360 nan 0.000 0.275 480 A N 1.236 124.130 122.820 0.124 0.000 2.028 480 A HA 0.452 4.790 4.320 0.030 0.000 0.207 480 A C 1.778 179.409 177.584 0.079 0.000 1.396 480 A CA 2.863 54.951 52.037 0.086 0.000 1.257 480 A CB -2.038 16.994 19.000 0.053 0.000 0.752 480 A HN 2.455 nan 8.150 nan 0.000 0.549 481 K N -1.770 118.688 120.400 0.096 0.000 8.055 481 K HA -0.110 4.228 4.320 0.030 0.000 0.189 481 K C 0.516 177.160 176.600 0.072 0.000 1.601 481 K CA 1.429 57.758 56.287 0.071 0.000 0.927 481 K CB -1.994 30.534 32.500 0.046 0.000 0.367 481 K HN 1.551 nan 8.250 nan 0.000 0.418 482 N N -1.798 116.928 118.700 0.044 0.000 3.057 482 N HA -0.140 4.618 4.740 0.030 0.000 0.194 482 N C 0.558 176.026 175.510 -0.069 0.000 0.872 482 N CA 1.847 54.905 53.050 0.014 0.000 0.916 482 N CB -1.296 37.270 38.487 0.131 0.000 0.864 482 N HN 1.337 nan 8.380 nan 0.000 0.641 483 S N -1.349 114.207 115.700 -0.240 0.000 2.568 483 S HA 0.275 4.763 4.470 0.030 0.000 0.232 483 S C 0.394 174.764 174.600 -0.384 0.000 0.975 483 S CA -0.297 57.722 58.200 -0.302 0.000 0.949 483 S CB -0.067 62.928 63.200 -0.341 0.000 0.829 483 S HN 0.432 nan 8.310 nan 0.000 0.479 484 Y N 0.800 121.078 120.300 -0.036 0.000 2.347 484 Y HA 0.197 4.765 4.550 0.030 0.000 0.294 484 Y C 0.973 176.803 175.900 -0.117 0.000 1.117 484 Y CA 0.101 58.171 58.100 -0.050 0.000 1.184 484 Y CB 0.100 38.521 38.460 -0.066 0.000 1.047 484 Y HN 0.018 nan 8.280 nan 0.000 0.546 485 V N 1.790 121.688 119.914 -0.026 0.000 2.407 485 V HA 0.445 4.583 4.120 0.030 0.000 0.278 485 V C -0.523 175.542 176.094 -0.049 0.000 1.037 485 V CA -0.604 61.608 62.300 -0.147 0.000 0.900 485 V CB 1.225 32.950 31.823 -0.164 0.000 0.983 485 V HN 0.095 nan 8.190 nan 0.000 0.459 486 R N 3.355 123.837 120.500 -0.030 0.000 2.533 486 R HA 0.414 4.772 4.340 0.030 0.000 0.288 486 R C -0.627 175.685 176.300 0.021 0.000 1.039 486 R CA -0.300 55.806 56.100 0.010 0.000 0.909 486 R CB 0.884 31.206 30.300 0.036 0.000 1.195 486 R HN 0.735 nan 8.270 nan 0.000 0.438 487 D N 3.564 123.979 120.400 0.025 0.000 2.686 487 D HA -0.234 4.424 4.640 0.030 0.000 0.235 487 D C -0.642 175.674 176.300 0.027 0.000 1.160 487 D CA 1.839 55.855 54.000 0.028 0.000 0.645 487 D CB -0.683 40.137 40.800 0.032 0.000 1.039 487 D HN 0.919 nan 8.370 nan 0.000 0.423 488 D N -1.659 118.767 120.400 0.044 0.000 2.689 488 D HA -0.183 4.475 4.640 0.030 0.000 0.237 488 D C -0.608 175.724 176.300 0.054 0.000 1.148 488 D CA 1.472 55.524 54.000 0.086 0.000 0.656 488 D CB -0.782 40.064 40.800 0.076 0.000 1.050 488 D HN 0.715 nan 8.370 nan 0.000 0.426 489 A N -0.194 122.598 122.820 -0.047 0.000 2.604 489 A HA 0.735 5.073 4.320 0.030 0.000 0.295 489 A C -0.446 176.946 177.584 -0.318 0.000 1.067 489 A CA -0.474 51.453 52.037 -0.183 0.000 0.683 489 A CB 1.244 20.108 19.000 -0.227 0.000 1.281 489 A HN 0.665 nan 8.150 nan 0.000 0.407 490 I N -2.441 117.853 120.570 -0.459 0.000 3.042 490 I HA 0.922 5.110 4.170 0.030 0.000 0.310 490 I C -1.636 174.201 176.117 -0.466 0.000 1.117 490 I CA -1.130 59.947 61.300 -0.372 0.000 1.003 490 I CB 2.236 39.967 38.000 -0.449 0.000 1.228 490 I HN 0.431 nan 8.210 nan 0.000 0.443 491 F N 4.018 123.897 119.950 -0.119 0.000 2.507 491 F HA 0.581 5.126 4.527 0.029 0.000 0.328 491 F C -0.293 175.476 175.800 -0.051 0.000 1.136 491 F CA -0.697 57.246 58.000 -0.094 0.000 0.930 491 F CB 1.866 40.825 39.000 -0.069 0.000 1.166 491 F HN 0.167 nan 8.300 nan 0.000 0.436 492 I N 3.309 123.950 120.570 0.118 0.000 2.412 492 I HA 0.388 4.576 4.170 0.030 0.000 0.296 492 I C -0.360 175.863 176.117 0.176 0.000 0.987 492 I CA -0.801 60.592 61.300 0.155 0.000 1.180 492 I CB 1.787 39.910 38.000 0.205 0.000 1.340 492 I HN 0.575 nan 8.210 nan 0.000 0.455 493 K N 4.402 124.878 120.400 0.126 0.000 2.378 493 K HA 0.809 5.147 4.320 0.030 0.000 0.252 493 K C -1.420 175.229 176.600 0.081 0.000 0.931 493 K CA -0.509 55.818 56.287 0.065 0.000 0.794 493 K CB 2.375 34.869 32.500 -0.010 0.000 1.181 493 K HN 0.758 nan 8.250 nan 0.000 0.425 494 A N 4.869 127.727 122.820 0.063 0.000 2.355 494 A HA 0.707 5.045 4.320 0.030 0.000 0.317 494 A C -1.044 176.561 177.584 0.035 0.000 1.094 494 A CA -0.831 51.254 52.037 0.080 0.000 0.764 494 A CB 0.673 19.779 19.000 0.176 0.000 1.230 494 A HN 0.709 nan 8.150 nan 0.000 0.448 495 I N 2.603 123.198 120.570 0.041 0.000 2.468 495 I HA 0.313 4.501 4.170 0.030 0.000 0.285 495 I C -0.947 175.184 176.117 0.024 0.000 1.039 495 I CA -0.805 60.517 61.300 0.037 0.000 1.074 495 I CB 2.091 40.096 38.000 0.007 0.000 1.228 495 I HN 0.302 nan 8.210 nan 0.000 0.436 496 V N 4.926 124.900 119.914 0.100 0.000 2.350 496 V HA 0.170 4.308 4.120 0.030 0.000 0.276 496 V C 0.256 176.364 176.094 0.024 0.000 1.028 496 V CA -0.566 61.771 62.300 0.062 0.000 0.860 496 V CB 1.488 33.448 31.823 0.229 0.000 0.990 496 V HN 0.682 nan 8.190 nan 0.000 0.453 497 D N 4.138 124.501 120.400 -0.062 0.000 2.458 497 D HA 0.080 4.738 4.640 0.030 0.000 0.243 497 D C 0.559 176.829 176.300 -0.050 0.000 1.146 497 D CA 0.080 54.043 54.000 -0.061 0.000 0.877 497 D CB 1.316 42.053 40.800 -0.106 0.000 1.176 497 D HN 0.500 nan 8.370 nan 0.000 0.461 498 L N 2.999 124.215 121.223 -0.013 0.000 2.700 498 L HA 0.082 4.440 4.340 0.030 0.000 0.234 498 L C 0.927 177.786 176.870 -0.018 0.000 1.156 498 L CA -0.202 54.642 54.840 0.006 0.000 0.946 498 L CB -0.005 42.085 42.059 0.051 0.000 1.216 498 L HN 0.266 nan 8.230 nan 0.000 0.493 499 T N 1.166 115.692 114.554 -0.046 0.000 2.866 499 T HA 0.174 4.542 4.350 0.030 0.000 0.293 499 T C 1.304 175.971 174.700 -0.055 0.000 1.005 499 T CA 1.227 63.299 62.100 -0.048 0.000 1.162 499 T CB 0.692 69.522 68.868 -0.063 0.000 0.968 499 T HN 0.657 nan 8.240 nan 0.000 0.530 500 G N 2.502 111.281 108.800 -0.034 0.000 2.179 500 G HA2 -0.211 3.767 3.960 0.030 0.000 0.260 500 G HA3 -0.211 3.767 3.960 0.030 0.000 0.260 500 G C 0.106 174.996 174.900 -0.017 0.000 0.977 500 G CA 0.069 45.150 45.100 -0.033 0.000 0.641 500 G HN 0.636 nan 8.290 nan 0.000 0.533 501 L N 0.000 121.223 121.223 0.000 0.000 2.949 501 L HA 0.000 4.358 4.340 0.030 0.000 0.249 501 L CA 0.000 54.857 54.840 0.028 0.000 0.813 501 L CB 0.000 42.101 42.059 0.070 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502