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 2qlb_1_C DATA FIRST_RESID 357 DATA SEQUENCE TYQYNMNFEK LGKCIIINNK NFDKVTGMGV RNGTDKDAEA LFKCFRSLGF DATA SEQUENCE DVIVYNDCSC AKMQDLLKKA SEEDHTNAAC FACILLSHGE ENVIYGKDGV DATA SEQUENCE TPIKDLTAHF RGDRCKTLLE KPKLFFIQAC RGTELDDGIQ 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 357 T HA 0.000 nan 4.350 nan 0.000 0.228 357 T C 0.000 174.354 174.700 -0.576 0.000 1.109 357 T CA 0.000 61.866 62.100 -0.390 0.000 1.349 357 T CB 0.000 68.778 68.868 -0.151 0.000 0.612 358 Y N 1.088 121.364 120.300 -0.040 0.000 2.531 358 Y HA 0.461 5.011 4.550 -0.000 0.000 0.249 358 Y C 1.208 177.049 175.900 -0.098 0.000 1.168 358 Y CA -0.501 57.557 58.100 -0.068 0.000 1.226 358 Y CB 0.753 39.184 38.460 -0.048 0.000 1.177 358 Y HN 0.385 nan 8.280 nan 0.000 0.527 359 Q N -0.663 119.148 119.800 0.017 0.000 2.301 359 Q HA 0.331 4.671 4.340 0.000 0.000 0.267 359 Q C -1.272 174.726 176.000 -0.004 0.000 1.035 359 Q CA -1.140 54.672 55.803 0.015 0.000 0.856 359 Q CB 1.601 30.382 28.738 0.073 0.000 1.337 359 Q HN 0.161 nan 8.270 nan 0.000 0.450 360 Y N 1.304 121.650 120.300 0.077 0.000 2.511 360 Y HA -0.029 4.522 4.550 0.001 0.000 0.332 360 Y C 0.629 176.592 175.900 0.104 0.000 1.177 360 Y CA 0.071 58.222 58.100 0.085 0.000 1.422 360 Y CB 0.317 38.825 38.460 0.080 0.000 1.271 360 Y HN 0.553 nan 8.280 nan 0.000 0.550 361 N N 3.228 122.119 118.700 0.318 0.000 2.452 361 N HA 0.005 4.745 4.740 0.000 0.000 0.266 361 N C 0.059 175.796 175.510 0.378 0.000 1.175 361 N CA 0.194 53.406 53.050 0.270 0.000 0.945 361 N CB 0.446 39.077 38.487 0.241 0.000 1.063 361 N HN 0.515 nan 8.380 nan 0.000 0.472 362 M N 1.365 121.121 119.600 0.261 0.000 2.333 362 M HA 0.119 4.599 4.480 0.000 0.000 0.257 362 M C 0.347 176.805 176.300 0.263 0.000 1.078 362 M CA 0.021 55.483 55.300 0.271 0.000 1.005 362 M CB -0.963 31.720 32.600 0.138 0.000 1.444 362 M HN 0.496 nan 8.290 nan 0.000 0.496 363 N N 1.297 120.063 118.700 0.111 0.000 2.739 363 N HA 0.144 4.884 4.740 0.000 0.000 0.266 363 N C -1.649 173.699 175.510 -0.270 0.000 1.168 363 N CA 0.296 53.312 53.050 -0.058 0.000 1.055 363 N CB -0.072 38.337 38.487 -0.131 0.000 1.393 363 N HN -0.037 nan 8.380 nan 0.000 0.514 364 F N -0.334 119.620 119.950 0.006 0.000 2.620 364 F HA 0.256 4.784 4.527 0.000 0.000 0.320 364 F C 1.688 177.490 175.800 0.003 0.000 1.069 364 F CA -0.916 57.091 58.000 0.012 0.000 0.953 364 F CB 1.209 40.221 39.000 0.020 0.000 1.322 364 F HN 0.199 nan 8.300 nan 0.000 0.479 365 E N 0.824 121.145 120.200 0.202 0.000 2.130 365 E HA -0.189 4.161 4.350 0.000 0.000 0.196 365 E C -0.292 176.366 176.600 0.097 0.000 0.998 365 E CA 1.379 57.847 56.400 0.112 0.000 0.806 365 E CB 0.205 29.966 29.700 0.101 0.000 0.738 365 E HN 0.572 nan 8.360 nan 0.000 0.459 366 K N -1.479 118.993 120.400 0.121 0.000 2.532 366 K HA 0.183 4.503 4.320 0.000 0.000 0.265 366 K C 0.307 176.913 176.600 0.010 0.000 0.948 366 K CA -0.693 55.626 56.287 0.054 0.000 0.842 366 K CB 1.206 33.737 32.500 0.052 0.000 1.392 366 K HN -0.100 nan 8.250 nan 0.000 0.436 367 L N 0.924 122.089 121.223 -0.097 0.000 2.017 367 L HA 0.124 4.464 4.340 0.000 0.000 0.208 367 L C 0.633 177.368 176.870 -0.226 0.000 1.073 367 L CA 2.852 57.538 54.840 -0.255 0.000 0.745 367 L CB -0.542 41.191 42.059 -0.542 0.000 0.894 367 L HN 1.134 nan 8.230 nan 0.000 0.432 368 G N -1.527 107.218 108.800 -0.092 0.000 2.369 368 G HA2 0.099 4.059 3.960 0.000 0.000 0.295 368 G HA3 0.099 4.059 3.960 0.000 0.000 0.295 368 G C -1.612 173.491 174.900 0.339 0.000 1.298 368 G CA -0.381 44.805 45.100 0.143 0.000 0.940 368 G HN 0.237 nan 8.290 nan 0.000 0.536 369 K N -1.047 119.592 120.400 0.398 0.000 2.174 369 K HA 0.646 4.966 4.320 0.000 0.000 0.275 369 K C -0.482 176.185 176.600 0.112 0.000 1.015 369 K CA -0.354 56.138 56.287 0.341 0.000 0.933 369 K CB 1.266 34.039 32.500 0.454 0.000 1.025 369 K HN 1.128 nan 8.250 nan 0.000 0.463 370 C N 7.159 126.461 119.300 0.002 0.000 2.356 370 C HA 0.558 5.018 4.460 0.000 0.000 0.324 370 C C -0.822 174.032 174.990 -0.227 0.000 1.167 370 C CA -0.861 57.945 59.018 -0.354 0.000 1.420 370 C CB -1.002 26.475 27.740 -0.439 0.000 2.036 370 C HN 0.853 nan 8.230 nan 0.000 0.435 371 I N 7.014 127.422 120.570 -0.270 0.000 2.315 371 I HA 0.417 4.587 4.170 0.000 0.000 0.291 371 I C -0.116 175.944 176.117 -0.094 0.000 1.006 371 I CA -0.116 61.163 61.300 -0.035 0.000 1.265 371 I CB 1.120 39.191 38.000 0.118 0.000 1.387 371 I HN 0.517 nan 8.210 nan 0.000 0.475 372 I N 7.465 128.030 120.570 -0.007 0.000 2.378 372 I HA 0.397 4.567 4.170 0.000 0.000 0.291 372 I C -0.332 175.839 176.117 0.091 0.000 0.992 372 I CA -0.500 60.776 61.300 -0.039 0.000 1.154 372 I CB 1.736 39.682 38.000 -0.090 0.000 1.315 372 I HN 0.397 nan 8.210 nan 0.000 0.448 373 I N 5.681 126.288 120.570 0.063 0.000 2.359 373 I HA 0.196 4.366 4.170 0.000 0.000 0.284 373 I C -0.240 175.911 176.117 0.057 0.000 1.018 373 I CA -0.352 61.004 61.300 0.092 0.000 1.173 373 I CB 1.046 39.086 38.000 0.067 0.000 1.326 373 I HN 0.505 nan 8.210 nan 0.000 0.462 374 N N 6.011 124.740 118.700 0.049 0.000 2.589 374 N HA 0.201 4.941 4.740 0.000 0.000 0.232 374 N C -0.930 174.581 175.510 0.003 0.000 1.015 374 N CA -0.361 52.702 53.050 0.021 0.000 0.931 374 N CB 0.394 38.882 38.487 0.002 0.000 1.150 374 N HN 0.341 nan 8.380 nan 0.000 0.512 375 N N 2.594 121.303 118.700 0.015 0.000 2.439 375 N HA 0.125 4.865 4.740 0.000 0.000 0.249 375 N C 0.463 175.955 175.510 -0.030 0.000 1.003 375 N CA -0.111 52.899 53.050 -0.067 0.000 0.942 375 N CB 1.797 40.280 38.487 -0.007 0.000 1.115 375 N HN 0.610 nan 8.380 nan 0.000 0.505 376 K N 1.671 121.996 120.400 -0.125 0.000 2.344 376 K HA 0.210 4.530 4.320 0.000 0.000 0.200 376 K C -0.339 176.277 176.600 0.026 0.000 1.132 376 K CA 0.237 56.532 56.287 0.014 0.000 0.935 376 K CB 0.470 32.970 32.500 -0.000 0.000 1.089 376 K HN 0.352 nan 8.250 nan 0.000 0.496 377 N N 0.574 119.142 118.700 -0.219 0.000 2.399 377 N HA 0.259 5.000 4.740 0.000 0.000 0.295 377 N C -1.303 173.940 175.510 -0.445 0.000 1.048 377 N CA -0.161 52.811 53.050 -0.131 0.000 0.886 377 N CB 1.239 39.681 38.487 -0.075 0.000 1.185 377 N HN -0.074 nan 8.380 nan 0.000 0.487 378 F N -0.165 119.816 119.950 0.052 0.000 2.563 378 F HA 0.273 4.800 4.527 0.000 0.000 0.316 378 F C 0.493 176.316 175.800 0.039 0.000 1.076 378 F CA -1.022 57.013 58.000 0.058 0.000 0.921 378 F CB 1.102 40.138 39.000 0.060 0.000 1.209 378 F HN 0.166 nan 8.300 nan 0.000 0.462 379 D N 1.738 122.256 120.400 0.195 0.000 2.443 379 D HA -0.007 4.633 4.640 0.000 0.000 0.239 379 D C 1.196 177.569 176.300 0.122 0.000 1.136 379 D CA 0.126 54.200 54.000 0.124 0.000 0.879 379 D CB 0.983 41.844 40.800 0.101 0.000 1.195 379 D HN 0.571 nan 8.370 nan 0.000 0.443 380 K N 1.676 122.123 120.400 0.079 0.000 2.074 380 K HA -0.185 4.135 4.320 0.000 0.000 0.209 380 K C 1.746 178.375 176.600 0.048 0.000 1.048 380 K CA 1.472 57.792 56.287 0.055 0.000 0.926 380 K CB -0.103 32.420 32.500 0.038 0.000 0.713 380 K HN 0.415 nan 8.250 nan 0.000 0.444 381 V N -0.364 119.583 119.914 0.055 0.000 2.688 381 V HA -0.199 3.922 4.120 0.000 0.000 0.256 381 V C 2.176 178.307 176.094 0.062 0.000 1.084 381 V CA 2.257 64.587 62.300 0.050 0.000 1.103 381 V CB -1.620 30.233 31.823 0.051 0.000 0.688 381 V HN 0.501 nan 8.190 nan 0.000 0.480 382 T N -2.880 111.728 114.554 0.089 0.000 3.055 382 T HA 0.302 4.652 4.350 0.000 0.000 0.265 382 T C 1.860 176.570 174.700 0.017 0.000 1.111 382 T CA 1.162 63.333 62.100 0.118 0.000 1.118 382 T CB -0.026 68.971 68.868 0.215 0.000 0.909 382 T HN 1.613 nan 8.240 nan 0.000 0.501 383 G N 1.263 110.048 108.800 -0.025 0.000 2.184 383 G HA2 -0.227 3.733 3.960 0.000 0.000 0.264 383 G HA3 -0.227 3.733 3.960 0.000 0.000 0.264 383 G C 0.110 174.888 174.900 -0.204 0.000 0.975 383 G CA 0.336 45.386 45.100 -0.084 0.000 0.642 383 G HN 0.495 nan 8.290 nan 0.000 0.536 384 M N 1.087 120.500 119.600 -0.311 0.000 2.249 384 M HA 0.548 5.029 4.480 0.000 0.000 0.351 384 M C 1.087 177.214 176.300 -0.288 0.000 1.180 384 M CA -0.265 54.668 55.300 -0.610 0.000 1.127 384 M CB 0.653 32.561 32.600 -1.153 0.000 1.546 384 M HN 0.284 nan 8.290 nan 0.000 0.461 385 G N 1.321 109.980 108.800 -0.235 0.000 2.488 385 G HA2 0.546 4.506 3.960 0.000 0.000 0.318 385 G HA3 0.546 4.506 3.960 0.000 0.000 0.318 385 G C -0.569 174.447 174.900 0.194 0.000 1.188 385 G CA -0.681 44.426 45.100 0.012 0.000 0.944 385 G HN 0.539 nan 8.290 nan 0.000 0.495 386 V N 0.415 120.435 119.914 0.177 0.000 2.694 386 V HA 0.045 4.165 4.120 0.000 0.000 0.306 386 V C 0.830 177.018 176.094 0.156 0.000 1.054 386 V CA 0.364 62.785 62.300 0.201 0.000 1.161 386 V CB 0.605 32.496 31.823 0.114 0.000 0.916 386 V HN 0.633 nan 8.190 nan 0.000 0.490 387 R N 3.656 124.249 120.500 0.154 0.000 3.570 387 R HA 0.220 4.560 4.340 0.000 0.000 0.233 387 R C -0.159 176.160 176.300 0.032 0.000 1.492 387 R CA -0.429 55.694 56.100 0.039 0.000 1.504 387 R CB -0.257 30.027 30.300 -0.026 0.000 1.314 387 R HN 0.654 nan 8.270 nan 0.000 0.687 388 N N 0.774 119.494 118.700 0.032 0.000 2.412 388 N HA -0.017 4.723 4.740 0.000 0.000 0.254 388 N C 1.298 176.816 175.510 0.012 0.000 1.232 388 N CA 1.341 54.405 53.050 0.023 0.000 0.880 388 N CB 1.308 39.808 38.487 0.022 0.000 1.076 388 N HN 0.755 nan 8.380 nan 0.000 0.458 389 G N 0.811 109.618 108.800 0.011 0.000 2.213 389 G HA2 -0.315 3.645 3.960 0.000 0.000 0.226 389 G HA3 -0.315 3.645 3.960 0.000 0.000 0.226 389 G C 1.022 175.926 174.900 0.007 0.000 0.992 389 G CA 0.537 45.642 45.100 0.008 0.000 0.632 389 G HN 0.584 nan 8.290 nan 0.000 0.511 390 T N 0.320 114.878 114.554 0.007 0.000 2.915 390 T HA 0.017 4.367 4.350 0.000 0.000 0.269 390 T C 1.945 176.649 174.700 0.008 0.000 1.071 390 T CA 2.028 64.131 62.100 0.006 0.000 1.132 390 T CB -0.303 68.570 68.868 0.009 0.000 0.878 390 T HN 0.372 nan 8.240 nan 0.000 0.479 391 D N 0.798 121.203 120.400 0.008 0.000 2.178 391 D HA -0.040 4.600 4.640 0.000 0.000 0.202 391 D C 2.063 178.373 176.300 0.017 0.000 0.974 391 D CA 0.872 54.877 54.000 0.008 0.000 0.841 391 D CB -0.174 40.629 40.800 0.005 0.000 0.953 391 D HN 0.453 nan 8.370 nan 0.000 0.478 392 K N 0.695 121.105 120.400 0.016 0.000 2.057 392 K HA -0.139 4.181 4.320 0.000 0.000 0.206 392 K C 1.393 178.007 176.600 0.022 0.000 1.050 392 K CA 1.225 57.524 56.287 0.020 0.000 0.935 392 K CB 0.217 32.726 32.500 0.014 0.000 0.715 392 K HN -0.108 nan 8.250 nan 0.000 0.439 393 D N 0.516 120.925 120.400 0.015 0.000 2.097 393 D HA -0.162 4.479 4.640 0.000 0.000 0.195 393 D C 1.827 178.137 176.300 0.017 0.000 0.989 393 D CA 1.504 55.511 54.000 0.012 0.000 0.827 393 D CB -0.314 40.489 40.800 0.004 0.000 0.966 393 D HN 0.359 nan 8.370 nan 0.000 0.456 394 A N 0.800 123.631 122.820 0.018 0.000 1.908 394 A HA -0.229 4.091 4.320 0.000 0.000 0.218 394 A C 2.149 179.786 177.584 0.088 0.000 1.181 394 A CA 2.029 54.081 52.037 0.026 0.000 0.627 394 A CB -0.540 18.465 19.000 0.007 0.000 0.818 394 A HN 0.185 nan 8.150 nan 0.000 0.445 395 E N 0.182 120.439 120.200 0.094 0.000 2.031 395 E HA -0.062 4.288 4.350 0.000 0.000 0.193 395 E C 2.063 178.753 176.600 0.150 0.000 0.994 395 E CA 1.705 58.207 56.400 0.171 0.000 0.800 395 E CB -0.492 29.274 29.700 0.109 0.000 0.752 395 E HN 0.454 nan 8.360 nan 0.000 0.447 396 A N 0.476 123.335 122.820 0.066 0.000 1.902 396 A HA -0.143 4.177 4.320 0.000 0.000 0.217 396 A C 2.346 179.943 177.584 0.022 0.000 1.181 396 A CA 1.566 53.617 52.037 0.022 0.000 0.623 396 A CB -0.832 18.175 19.000 0.012 0.000 0.818 396 A HN 0.345 nan 8.150 nan 0.000 0.443 397 L N -1.580 119.673 121.223 0.050 0.000 2.046 397 L HA -0.162 4.178 4.340 0.000 0.000 0.208 397 L C 2.533 179.484 176.870 0.135 0.000 1.077 397 L CA 1.713 56.598 54.840 0.075 0.000 0.747 397 L CB -0.655 41.374 42.059 -0.049 0.000 0.896 397 L HN 0.585 nan 8.230 nan 0.000 0.432 398 F N 1.217 121.165 119.950 -0.004 0.000 2.095 398 F HA -0.224 4.303 4.527 0.000 0.000 0.298 398 F C 2.365 178.199 175.800 0.056 0.000 1.104 398 F CA 1.583 59.587 58.000 0.007 0.000 1.232 398 F CB -0.451 38.536 39.000 -0.022 0.000 0.987 398 F HN -0.144 nan 8.300 nan 0.000 0.475 399 K N -0.106 119.837 120.400 -0.762 0.000 2.057 399 K HA -0.203 4.117 4.320 0.000 0.000 0.207 399 K C 2.446 178.843 176.600 -0.339 0.000 1.049 399 K CA 1.522 57.340 56.287 -0.783 0.000 0.931 399 K CB -1.083 31.145 32.500 -0.453 0.000 0.714 399 K HN 0.493 nan 8.250 nan 0.000 0.440 400 C N 0.599 119.802 119.300 -0.161 0.000 2.413 400 C HA -0.148 4.313 4.460 0.000 0.000 0.277 400 C C 2.406 177.327 174.990 -0.116 0.000 1.228 400 C CA 0.827 59.779 59.018 -0.110 0.000 1.731 400 C CB -1.023 26.685 27.740 -0.054 0.000 2.042 400 C HN 0.380 nan 8.230 nan 0.000 0.468 401 F N 0.933 120.803 119.950 -0.133 0.000 2.259 401 F HA 0.054 4.581 4.527 0.000 0.000 0.298 401 F C 2.584 178.433 175.800 0.081 0.000 1.088 401 F CA 1.668 59.647 58.000 -0.035 0.000 1.358 401 F CB -0.663 38.225 39.000 -0.186 0.000 1.040 401 F HN 0.263 nan 8.300 nan 0.000 0.505 402 R N -0.467 120.102 120.500 0.116 0.000 2.092 402 R HA -0.141 4.200 4.340 0.000 0.000 0.231 402 R C 2.448 178.755 176.300 0.012 0.000 1.119 402 R CA 1.466 57.612 56.100 0.077 0.000 0.970 402 R CB -0.508 29.755 30.300 -0.062 0.000 0.864 402 R HN 0.162 nan 8.270 nan 0.000 0.440 403 S N 0.427 116.090 115.700 -0.062 0.000 2.382 403 S HA -0.034 4.436 4.470 0.000 0.000 0.228 403 S C 1.841 176.406 174.600 -0.059 0.000 1.027 403 S CA 0.910 59.065 58.200 -0.075 0.000 0.991 403 S CB -0.095 63.039 63.200 -0.109 0.000 0.823 403 S HN 0.382 nan 8.310 nan 0.000 0.469 404 L N -0.090 121.104 121.223 -0.049 0.000 2.291 404 L HA 0.136 4.476 4.340 0.000 0.000 0.214 404 L C 1.876 178.690 176.870 -0.093 0.000 1.120 404 L CA 0.877 55.678 54.840 -0.065 0.000 0.799 404 L CB -0.328 41.703 42.059 -0.046 0.000 0.925 404 L HN 0.609 nan 8.230 nan 0.000 0.446 405 G N -1.627 107.149 108.800 -0.040 0.000 2.227 405 G HA2 -0.199 3.761 3.960 0.000 0.000 0.168 405 G HA3 -0.199 3.761 3.960 0.000 0.000 0.168 405 G C 0.037 174.876 174.900 -0.102 0.000 1.006 405 G CA -0.744 44.298 45.100 -0.097 0.000 0.684 405 G HN 0.053 nan 8.290 nan 0.000 0.489 406 F N 1.904 121.879 119.950 0.042 0.000 2.410 406 F HA 0.451 4.979 4.527 0.000 0.000 0.334 406 F C 0.512 176.363 175.800 0.084 0.000 1.134 406 F CA -0.229 57.817 58.000 0.075 0.000 1.227 406 F CB 0.739 39.819 39.000 0.134 0.000 1.194 406 F HN -0.106 nan 8.300 nan 0.000 0.571 407 D N 2.263 122.840 120.400 0.295 0.000 2.428 407 D HA 0.172 4.812 4.640 0.000 0.000 0.221 407 D C -0.556 175.865 176.300 0.202 0.000 1.123 407 D CA 0.067 54.188 54.000 0.203 0.000 0.869 407 D CB 1.410 42.303 40.800 0.156 0.000 1.032 407 D HN 0.237 nan 8.370 nan 0.000 0.506 408 V N 3.643 123.675 119.914 0.198 0.000 2.481 408 V HA 0.500 4.620 4.120 0.000 0.000 0.286 408 V C -0.418 175.707 176.094 0.053 0.000 1.042 408 V CA -0.382 62.000 62.300 0.137 0.000 0.928 408 V CB 1.029 32.977 31.823 0.208 0.000 0.986 408 V HN 0.319 nan 8.190 nan 0.000 0.462 409 I N 6.294 126.868 120.570 0.007 0.000 2.465 409 I HA 0.488 4.658 4.170 0.000 0.000 0.291 409 I C -0.881 175.162 176.117 -0.123 0.000 1.014 409 I CA -0.925 60.324 61.300 -0.084 0.000 1.093 409 I CB 2.151 40.147 38.000 -0.008 0.000 1.267 409 I HN 0.342 nan 8.210 nan 0.000 0.431 410 V N 6.373 126.126 119.914 -0.268 0.000 2.409 410 V HA 0.387 4.507 4.120 0.000 0.000 0.291 410 V C -0.818 175.093 176.094 -0.306 0.000 1.020 410 V CA -0.638 61.542 62.300 -0.200 0.000 0.848 410 V CB 1.097 32.798 31.823 -0.202 0.000 0.990 410 V HN 0.417 nan 8.190 nan 0.000 0.430 411 Y N 2.928 123.196 120.300 -0.053 0.000 2.419 411 Y HA 0.559 5.109 4.550 0.000 0.000 0.328 411 Y C 0.641 176.513 175.900 -0.046 0.000 1.162 411 Y CA -0.760 57.316 58.100 -0.040 0.000 1.174 411 Y CB 1.513 39.964 38.460 -0.016 0.000 1.228 411 Y HN 0.539 nan 8.280 nan 0.000 0.473 412 N N 1.515 120.268 118.700 0.089 0.000 2.225 412 N HA 0.149 4.889 4.740 0.000 0.000 0.298 412 N C -1.828 173.678 175.510 -0.007 0.000 1.076 412 N CA -0.653 52.407 53.050 0.017 0.000 0.792 412 N CB 1.892 40.364 38.487 -0.025 0.000 1.498 412 N HN 0.657 nan 8.380 nan 0.000 0.474 413 D N 0.559 120.922 120.400 -0.063 0.000 2.890 413 D HA -0.154 4.486 4.640 0.000 0.000 0.226 413 D C -0.418 175.833 176.300 -0.082 0.000 1.207 413 D CA 0.816 54.736 54.000 -0.133 0.000 0.764 413 D CB -1.150 39.570 40.800 -0.134 0.000 0.948 413 D HN 0.380 nan 8.370 nan 0.000 0.404 414 C N 1.254 120.523 119.300 -0.053 0.000 2.405 414 C HA 0.591 5.051 4.460 0.000 0.000 0.365 414 C C 1.399 176.379 174.990 -0.016 0.000 1.233 414 C CA -0.669 58.340 59.018 -0.015 0.000 2.230 414 C CB 1.196 28.939 27.740 0.005 0.000 2.443 414 C HN 0.598 nan 8.230 nan 0.000 0.556 415 S N 1.059 116.758 115.700 -0.001 0.000 2.645 415 S HA 0.165 4.636 4.470 0.000 0.000 0.266 415 S C 0.936 175.553 174.600 0.028 0.000 1.258 415 S CA -0.503 57.707 58.200 0.017 0.000 0.990 415 S CB 0.257 63.465 63.200 0.014 0.000 0.967 415 S HN 0.808 nan 8.310 nan 0.000 0.556 416 C N 0.672 119.996 119.300 0.040 0.000 2.432 416 C HA 0.032 4.492 4.460 0.000 0.000 0.277 416 C C 3.226 178.229 174.990 0.023 0.000 1.249 416 C CA 1.080 60.120 59.018 0.036 0.000 1.725 416 C CB -2.080 25.677 27.740 0.029 0.000 2.028 416 C HN 0.992 nan 8.230 nan 0.000 0.477 417 A N 0.578 123.407 122.820 0.016 0.000 1.933 417 A HA -0.229 4.091 4.320 0.000 0.000 0.218 417 A C 2.063 179.644 177.584 -0.004 0.000 1.175 417 A CA 2.326 54.368 52.037 0.007 0.000 0.628 417 A CB -0.475 18.528 19.000 0.005 0.000 0.814 417 A HN 0.558 nan 8.150 nan 0.000 0.444 418 K N -0.201 120.195 120.400 -0.006 0.000 2.057 418 K HA -0.004 4.316 4.320 0.000 0.000 0.206 418 K C 1.932 178.500 176.600 -0.053 0.000 1.050 418 K CA 1.851 58.123 56.287 -0.025 0.000 0.935 418 K CB -0.430 32.063 32.500 -0.013 0.000 0.715 418 K HN 0.502 nan 8.250 nan 0.000 0.439 419 M N 0.225 119.809 119.600 -0.027 0.000 2.086 419 M HA -0.191 4.289 4.480 0.000 0.000 0.261 419 M C 2.173 178.475 176.300 0.003 0.000 1.067 419 M CA 1.501 56.787 55.300 -0.023 0.000 1.116 419 M CB -0.362 32.255 32.600 0.027 0.000 1.348 419 M HN 0.141 nan 8.290 nan 0.000 0.407 420 Q N 0.326 120.142 119.800 0.027 0.000 2.050 420 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 420 Q C 1.619 177.584 176.000 -0.059 0.000 0.980 420 Q CA 1.929 57.768 55.803 0.061 0.000 0.840 420 Q CB -0.634 28.150 28.738 0.078 0.000 0.898 420 Q HN 0.549 nan 8.270 nan 0.000 0.424 421 D N 0.386 120.743 120.400 -0.071 0.000 2.117 421 D HA -0.124 4.516 4.640 0.000 0.000 0.198 421 D C 2.025 178.245 176.300 -0.132 0.000 0.982 421 D CA 0.595 54.529 54.000 -0.110 0.000 0.828 421 D CB -0.124 40.636 40.800 -0.066 0.000 0.967 421 D HN 0.170 nan 8.370 nan 0.000 0.464 422 L N -0.148 120.998 121.223 -0.127 0.000 2.046 422 L HA -0.129 4.211 4.340 0.000 0.000 0.208 422 L C 2.082 178.896 176.870 -0.093 0.000 1.077 422 L CA 1.125 55.864 54.840 -0.170 0.000 0.747 422 L CB -0.126 41.722 42.059 -0.350 0.000 0.896 422 L HN 0.181 nan 8.230 nan 0.000 0.432 423 L N -0.300 120.897 121.223 -0.043 0.000 2.179 423 L HA -0.166 4.174 4.340 0.000 0.000 0.208 423 L C 2.615 179.355 176.870 -0.217 0.000 1.096 423 L CA 1.044 55.944 54.840 0.101 0.000 0.779 423 L CB -0.433 41.832 42.059 0.342 0.000 0.922 423 L HN 0.284 nan 8.230 nan 0.000 0.443 424 K N 0.886 120.966 120.400 -0.533 0.000 2.057 424 K HA -0.193 4.127 4.320 0.000 0.000 0.207 424 K C 2.084 178.460 176.600 -0.374 0.000 1.049 424 K CA 1.401 57.230 56.287 -0.763 0.000 0.931 424 K CB 0.118 32.167 32.500 -0.752 0.000 0.714 424 K HN 0.137 nan 8.250 nan 0.000 0.440 425 K N -0.058 120.210 120.400 -0.220 0.000 2.057 425 K HA -0.054 4.266 4.320 0.000 0.000 0.206 425 K C 2.127 178.687 176.600 -0.066 0.000 1.050 425 K CA 1.074 57.290 56.287 -0.118 0.000 0.935 425 K CB -0.102 32.360 32.500 -0.063 0.000 0.715 425 K HN 0.223 nan 8.250 nan 0.000 0.439 426 A N 1.333 124.147 122.820 -0.010 0.000 1.972 426 A HA -0.169 4.151 4.320 0.000 0.000 0.219 426 A C 2.097 179.744 177.584 0.104 0.000 1.169 426 A CA 2.105 54.218 52.037 0.127 0.000 0.635 426 A CB -0.554 18.629 19.000 0.305 0.000 0.810 426 A HN 0.396 nan 8.150 nan 0.000 0.446 427 S N -0.488 115.080 115.700 -0.220 0.000 2.522 427 S HA -0.021 4.449 4.470 0.000 0.000 0.227 427 S C 1.193 175.702 174.600 -0.153 0.000 0.986 427 S CA 0.970 58.922 58.200 -0.413 0.000 0.929 427 S CB -0.242 62.310 63.200 -1.081 0.000 0.769 427 S HN 0.678 nan 8.310 nan 0.000 0.529 428 E N 0.800 120.928 120.200 -0.119 0.000 2.474 428 E HA 0.182 4.532 4.350 0.000 0.000 0.195 428 E C 0.220 176.788 176.600 -0.053 0.000 1.039 428 E CA -0.077 56.276 56.400 -0.079 0.000 0.881 428 E CB 0.264 29.909 29.700 -0.092 0.000 0.970 428 E HN 0.683 nan 8.360 nan 0.000 0.486 429 E N 1.245 121.410 120.200 -0.058 0.000 2.376 429 E HA 0.065 4.415 4.350 0.000 0.000 0.254 429 E C -0.516 175.951 176.600 -0.222 0.000 1.213 429 E CA -0.345 55.972 56.400 -0.139 0.000 0.945 429 E CB 0.578 30.170 29.700 -0.181 0.000 1.057 429 E HN -0.112 nan 8.360 nan 0.000 0.479 430 D N 0.062 120.323 120.400 -0.232 0.000 2.313 430 D HA 0.052 4.692 4.640 0.000 0.000 0.239 430 D C -0.148 175.988 176.300 -0.275 0.000 1.142 430 D CA 0.020 53.920 54.000 -0.166 0.000 0.847 430 D CB 0.411 41.170 40.800 -0.068 0.000 1.082 430 D HN 0.400 nan 8.370 nan 0.000 0.480 431 H N 2.627 121.716 119.070 0.031 0.000 2.549 431 H HA 0.079 4.635 4.556 0.000 0.000 0.279 431 H C 1.249 176.588 175.328 0.018 0.000 1.018 431 H CA 0.143 56.208 56.048 0.028 0.000 1.175 431 H CB 0.463 30.236 29.762 0.018 0.000 1.485 431 H HN 0.417 nan 8.280 nan 0.000 0.543 432 T N 1.475 116.100 114.554 0.118 0.000 2.680 432 T HA -0.175 4.175 4.350 0.000 0.000 0.268 432 T C 1.631 176.459 174.700 0.213 0.000 1.033 432 T CA 1.422 63.609 62.100 0.144 0.000 1.152 432 T CB -0.023 68.915 68.868 0.117 0.000 0.859 432 T HN 0.448 nan 8.240 nan 0.000 0.452 433 N N 1.129 119.936 118.700 0.178 0.000 2.314 433 N HA 0.329 5.069 4.740 0.000 0.000 0.200 433 N C -0.044 175.594 175.510 0.213 0.000 1.135 433 N CA -0.009 53.195 53.050 0.258 0.000 0.835 433 N CB 0.219 38.803 38.487 0.161 0.000 0.989 433 N HN 0.402 nan 8.380 nan 0.000 0.478 434 A N -0.317 122.512 122.820 0.016 0.000 2.325 434 A HA 0.735 5.056 4.320 0.000 0.000 0.333 434 A C 0.997 178.214 177.584 -0.612 0.000 1.155 434 A CA -0.437 51.533 52.037 -0.111 0.000 0.814 434 A CB 1.174 20.212 19.000 0.063 0.000 1.206 434 A HN 0.125 nan 8.150 nan 0.000 0.482 435 A N 0.502 123.028 122.820 -0.490 0.000 1.930 435 A HA 0.319 4.639 4.320 0.000 0.000 0.215 435 A C 1.186 178.551 177.584 -0.365 0.000 1.176 435 A CA 1.692 53.369 52.037 -0.599 0.000 0.632 435 A CB -1.008 17.908 19.000 -0.140 0.000 0.819 435 A HN 2.075 nan 8.150 nan 0.000 0.445 436 C N -5.491 113.701 119.300 -0.181 0.000 3.276 436 C HA 0.814 5.274 4.460 0.000 0.000 0.370 436 C C -1.173 173.886 174.990 0.114 0.000 1.624 436 C CA -1.286 57.689 59.018 -0.072 0.000 1.179 436 C CB 0.625 28.332 27.740 -0.056 0.000 1.909 436 C HN 0.651 nan 8.230 nan 0.000 0.434 437 F N 1.016 120.920 119.950 -0.078 0.000 2.591 437 F HA 0.795 5.322 4.527 0.000 0.000 0.309 437 F C -0.400 175.271 175.800 -0.214 0.000 1.098 437 F CA 0.113 58.037 58.000 -0.127 0.000 0.937 437 F CB 1.740 40.531 39.000 -0.347 0.000 1.250 437 F HN 1.289 nan 8.300 nan 0.000 0.447 438 A N 3.856 125.929 122.820 -1.245 0.000 2.414 438 A HA 0.764 5.084 4.320 0.000 0.000 0.306 438 A C -1.751 174.985 177.584 -1.413 0.000 1.054 438 A CA -0.630 50.744 52.037 -1.105 0.000 0.724 438 A CB 1.276 19.773 19.000 -0.838 0.000 1.267 438 A HN 1.096 nan 8.150 nan 0.000 0.418 439 C N 3.094 121.783 119.300 -1.019 0.000 2.535 439 C HA 0.791 5.251 4.460 0.000 0.000 0.319 439 C C -1.260 173.577 174.990 -0.254 0.000 1.171 439 C CA -0.528 58.116 59.018 -0.623 0.000 1.394 439 C CB -0.312 27.155 27.740 -0.455 0.000 1.990 439 C HN 0.714 nan 8.230 nan 0.000 0.466 440 I N 6.404 126.850 120.570 -0.206 0.000 2.436 440 I HA 0.452 4.622 4.170 0.000 0.000 0.289 440 I C -0.695 175.414 176.117 -0.014 0.000 1.010 440 I CA -0.404 60.836 61.300 -0.100 0.000 1.098 440 I CB 1.524 39.336 38.000 -0.313 0.000 1.266 440 I HN 0.452 nan 8.210 nan 0.000 0.434 441 L N 7.223 128.483 121.223 0.062 0.000 2.313 441 L HA 0.583 4.923 4.340 0.000 0.000 0.283 441 L C -0.813 176.097 176.870 0.067 0.000 1.013 441 L CA -0.587 54.300 54.840 0.077 0.000 0.816 441 L CB 1.451 43.577 42.059 0.111 0.000 1.236 441 L HN 0.415 nan 8.230 nan 0.000 0.419 442 L N 3.260 124.519 121.223 0.060 0.000 2.345 442 L HA 0.694 5.034 4.340 0.000 0.000 0.274 442 L C -0.127 176.794 176.870 0.084 0.000 0.999 442 L CA -0.004 54.867 54.840 0.051 0.000 0.849 442 L CB 1.582 43.656 42.059 0.026 0.000 1.220 442 L HN 0.703 nan 8.230 nan 0.000 0.422 443 S N 0.352 116.102 115.700 0.084 0.000 2.671 443 S HA 0.420 4.891 4.470 0.000 0.000 0.270 443 S C -1.321 173.283 174.600 0.008 0.000 1.166 443 S CA -0.710 57.578 58.200 0.147 0.000 0.868 443 S CB 1.136 64.512 63.200 0.294 0.000 1.190 443 S HN 0.588 nan 8.310 nan 0.000 0.494 444 H N 0.004 119.094 119.070 0.034 0.000 2.547 444 H HA 0.631 5.187 4.556 0.000 0.000 0.362 444 H C 0.561 175.980 175.328 0.151 0.000 1.181 444 H CA 0.743 56.698 56.048 -0.156 0.000 1.376 444 H CB 1.112 30.426 29.762 -0.747 0.000 1.488 444 H HN 0.877 nan 8.280 nan 0.000 0.583 445 G N 0.342 109.329 108.800 0.311 0.000 2.608 445 G HA2 0.450 4.410 3.960 0.000 0.000 0.291 445 G HA3 0.450 4.410 3.960 0.000 0.000 0.291 445 G C -1.262 173.787 174.900 0.249 0.000 1.425 445 G CA -0.619 44.676 45.100 0.325 0.000 0.787 445 G HN 0.525 nan 8.290 nan 0.000 0.484 446 E N -0.752 119.545 120.200 0.163 0.000 2.456 446 E HA 0.270 4.621 4.350 0.000 0.000 0.276 446 E C -0.978 175.651 176.600 0.048 0.000 0.981 446 E CA -0.886 55.573 56.400 0.099 0.000 0.814 446 E CB 2.534 32.289 29.700 0.091 0.000 1.382 446 E HN 0.518 nan 8.360 nan 0.000 0.459 447 E N 0.791 121.007 120.200 0.028 0.000 2.585 447 E HA -0.112 4.238 4.350 0.000 0.000 0.252 447 E C -0.563 176.036 176.600 -0.002 0.000 0.981 447 E CA 0.822 57.229 56.400 0.012 0.000 0.943 447 E CB -0.225 29.478 29.700 0.006 0.000 0.923 447 E HN 0.563 nan 8.360 nan 0.000 0.486 448 N N 0.777 119.473 118.700 -0.006 0.000 2.863 448 N HA -0.220 4.520 4.740 0.000 0.000 0.245 448 N C -1.133 174.361 175.510 -0.026 0.000 1.001 448 N CA 0.580 53.618 53.050 -0.020 0.000 0.901 448 N CB -0.533 37.938 38.487 -0.027 0.000 1.124 448 N HN 0.138 nan 8.380 nan 0.000 0.582 449 V N 0.205 120.110 119.914 -0.015 0.000 2.962 449 V HA 0.741 4.861 4.120 0.000 0.000 0.313 449 V C -0.792 175.307 176.094 0.009 0.000 1.099 449 V CA -0.854 61.427 62.300 -0.032 0.000 0.971 449 V CB 2.257 34.032 31.823 -0.079 0.000 1.028 449 V HN 0.133 nan 8.190 nan 0.000 0.430 450 I N 2.706 123.279 120.570 0.005 0.000 2.582 450 I HA 0.542 4.712 4.170 0.000 0.000 0.292 450 I C -1.322 174.855 176.117 0.098 0.000 1.066 450 I CA -0.375 60.983 61.300 0.097 0.000 1.053 450 I CB 1.895 39.956 38.000 0.100 0.000 1.241 450 I HN 0.533 nan 8.210 nan 0.000 0.421 451 Y N 4.962 125.347 120.300 0.143 0.000 2.319 451 Y HA 0.619 5.169 4.550 0.000 0.000 0.328 451 Y C 0.978 177.053 175.900 0.290 0.000 1.133 451 Y CA 0.521 58.748 58.100 0.212 0.000 1.265 451 Y CB 1.377 39.980 38.460 0.238 0.000 1.218 451 Y HN 0.683 nan 8.280 nan 0.000 0.508 452 G N 1.769 110.794 108.800 0.375 0.000 2.552 452 G HA2 0.272 4.232 3.960 0.000 0.000 0.318 452 G HA3 0.272 4.232 3.960 0.000 0.000 0.318 452 G C 0.280 175.374 174.900 0.323 0.000 1.240 452 G CA -0.843 44.405 45.100 0.246 0.000 1.002 452 G HN 0.747 nan 8.290 nan 0.000 0.493 453 K N -1.433 119.019 120.400 0.087 0.000 2.288 453 K HA -0.043 4.277 4.320 0.000 0.000 0.201 453 K C 0.760 177.475 176.600 0.192 0.000 1.048 453 K CA 1.824 58.125 56.287 0.024 0.000 0.956 453 K CB 0.109 32.506 32.500 -0.172 0.000 0.746 453 K HN 0.391 nan 8.250 nan 0.000 0.461 454 D N -0.437 120.057 120.400 0.157 0.000 2.398 454 D HA 0.221 4.861 4.640 0.000 0.000 0.210 454 D C 0.714 177.099 176.300 0.143 0.000 1.094 454 D CA 0.155 54.236 54.000 0.134 0.000 0.839 454 D CB 0.897 41.741 40.800 0.073 0.000 0.963 454 D HN 0.352 nan 8.370 nan 0.000 0.506 455 G N -1.167 107.748 108.800 0.191 0.000 2.367 455 G HA2 0.334 4.294 3.960 0.000 0.000 0.272 455 G HA3 0.334 4.294 3.960 0.000 0.000 0.272 455 G C -1.981 172.877 174.900 -0.069 0.000 1.271 455 G CA -0.341 44.812 45.100 0.088 0.000 0.893 455 G HN 0.080 nan 8.290 nan 0.000 0.485 456 V N 0.141 119.923 119.914 -0.219 0.000 2.628 456 V HA 0.838 4.958 4.120 0.000 0.000 0.306 456 V C -0.146 175.857 176.094 -0.152 0.000 1.045 456 V CA 0.057 62.154 62.300 -0.338 0.000 0.905 456 V CB 1.858 33.371 31.823 -0.516 0.000 0.997 456 V HN 1.149 nan 8.190 nan 0.000 0.436 457 T N 5.909 120.397 114.554 -0.110 0.000 2.952 457 T HA 0.554 4.904 4.350 0.000 0.000 0.305 457 T C -3.019 171.650 174.700 -0.052 0.000 1.064 457 T CA -1.789 60.278 62.100 -0.056 0.000 1.008 457 T CB 2.197 71.057 68.868 -0.013 0.000 1.078 457 T HN 0.384 nan 8.240 nan 0.000 0.459 458 P HA 0.240 nan 4.420 nan 0.000 0.264 458 P C 0.919 178.188 177.300 -0.051 0.000 1.193 458 P CA -0.018 63.050 63.100 -0.053 0.000 0.763 458 P CB 0.313 31.979 31.700 -0.057 0.000 0.810 459 I N 2.756 123.295 120.570 -0.052 0.000 2.286 459 I HA -0.269 3.901 4.170 0.000 0.000 0.248 459 I C 2.291 178.341 176.117 -0.112 0.000 1.115 459 I CA 1.492 62.752 61.300 -0.065 0.000 1.392 459 I CB -0.314 37.650 38.000 -0.062 0.000 1.065 459 I HN 0.466 nan 8.210 nan 0.000 0.418 460 K N 0.952 121.287 120.400 -0.107 0.000 2.063 460 K HA -0.231 4.090 4.320 0.000 0.000 0.208 460 K C 1.575 178.085 176.600 -0.150 0.000 1.048 460 K CA 1.829 58.039 56.287 -0.128 0.000 0.928 460 K CB -0.022 32.419 32.500 -0.099 0.000 0.713 460 K HN 0.270 nan 8.250 nan 0.000 0.442 461 D N 0.708 121.027 120.400 -0.134 0.000 2.219 461 D HA -0.126 4.514 4.640 0.000 0.000 0.205 461 D C 1.938 178.093 176.300 -0.242 0.000 0.970 461 D CA 0.817 54.706 54.000 -0.184 0.000 0.851 461 D CB 0.043 40.774 40.800 -0.115 0.000 0.943 461 D HN 0.281 nan 8.370 nan 0.000 0.488 462 L N 0.712 121.876 121.223 -0.098 0.000 2.072 462 L HA -0.106 4.234 4.340 0.000 0.000 0.205 462 L C 2.578 179.503 176.870 0.092 0.000 1.079 462 L CA 1.487 56.356 54.840 0.049 0.000 0.752 462 L CB -0.535 41.569 42.059 0.075 0.000 0.906 462 L HN 0.119 nan 8.230 nan 0.000 0.436 463 T N -3.560 110.924 114.554 -0.117 0.000 3.054 463 T HA 0.109 4.459 4.350 0.000 0.000 0.259 463 T C 1.871 176.579 174.700 0.012 0.000 1.092 463 T CA 0.544 62.543 62.100 -0.170 0.000 1.121 463 T CB -0.011 68.441 68.868 -0.693 0.000 0.912 463 T HN 0.228 nan 8.240 nan 0.000 0.489 464 A N 1.853 124.585 122.820 -0.147 0.000 2.019 464 A HA -0.155 4.165 4.320 0.000 0.000 0.219 464 A C 2.125 179.625 177.584 -0.140 0.000 1.164 464 A CA 1.252 53.196 52.037 -0.155 0.000 0.644 464 A CB -1.023 17.839 19.000 -0.229 0.000 0.805 464 A HN 0.675 nan 8.150 nan 0.000 0.449 465 H N -1.668 117.363 119.070 -0.064 0.000 2.518 465 H HA -0.101 4.455 4.556 0.000 0.000 0.292 465 H C 0.628 175.680 175.328 -0.460 0.000 1.068 465 H CA 1.176 57.045 56.048 -0.299 0.000 1.275 465 H CB -0.238 29.233 29.762 -0.484 0.000 1.375 465 H HN 0.655 nan 8.280 nan 0.000 0.563 466 F N 0.481 120.469 119.950 0.063 0.000 2.641 466 F HA 0.202 4.729 4.527 0.000 0.000 0.302 466 F C 1.212 177.017 175.800 0.009 0.000 1.098 466 F CA -0.395 57.614 58.000 0.014 0.000 1.318 466 F CB 0.218 39.245 39.000 0.045 0.000 1.035 466 F HN -0.182 nan 8.300 nan 0.000 0.551 467 R N 0.121 120.688 120.500 0.111 0.000 2.861 467 R HA 0.099 4.439 4.340 0.000 0.000 0.268 467 R C 1.764 178.099 176.300 0.058 0.000 1.027 467 R CA 0.473 56.616 56.100 0.071 0.000 1.163 467 R CB -0.017 30.298 30.300 0.023 0.000 1.060 467 R HN 0.325 nan 8.270 nan 0.000 0.483 468 G N 1.282 110.114 108.800 0.053 0.000 2.442 468 G HA2 -0.303 3.657 3.960 0.000 0.000 0.219 468 G HA3 -0.303 3.657 3.960 0.000 0.000 0.219 468 G C 0.909 175.828 174.900 0.032 0.000 1.141 468 G CA 1.131 46.259 45.100 0.047 0.000 0.763 468 G HN 0.826 nan 8.290 nan 0.000 0.554 469 D N 0.037 120.450 120.400 0.021 0.000 2.347 469 D HA -0.019 4.622 4.640 0.000 0.000 0.215 469 D C 2.070 178.372 176.300 0.002 0.000 0.976 469 D CA 0.294 54.301 54.000 0.012 0.000 0.884 469 D CB -0.273 40.532 40.800 0.007 0.000 0.915 469 D HN 0.373 nan 8.370 nan 0.000 0.526 470 R N -1.008 119.489 120.500 -0.004 0.000 2.404 470 R HA 0.260 4.600 4.340 0.000 0.000 0.237 470 R C 0.009 176.284 176.300 -0.042 0.000 0.907 470 R CA -0.041 56.044 56.100 -0.024 0.000 1.063 470 R CB 0.775 31.055 30.300 -0.034 0.000 1.134 470 R HN 0.103 nan 8.270 nan 0.000 0.529 471 C N 1.448 120.737 119.300 -0.018 0.000 3.452 471 C HA 0.341 4.801 4.460 0.000 0.000 0.251 471 C C 0.699 175.707 174.990 0.030 0.000 1.160 471 C CA -0.786 58.225 59.018 -0.012 0.000 1.328 471 C CB -0.023 27.692 27.740 -0.041 0.000 1.819 471 C HN 0.201 nan 8.230 nan 0.000 0.543 472 K N 0.873 121.292 120.400 0.033 0.000 2.152 472 K HA -0.100 4.220 4.320 0.000 0.000 0.206 472 K C 2.071 178.709 176.600 0.063 0.000 1.048 472 K CA 2.220 58.533 56.287 0.044 0.000 0.933 472 K CB -0.182 32.340 32.500 0.038 0.000 0.721 472 K HN 0.850 nan 8.250 nan 0.000 0.447 473 T N -2.024 112.581 114.554 0.085 0.000 3.160 473 T HA 0.064 4.415 4.350 0.000 0.000 0.257 473 T C 1.262 176.021 174.700 0.098 0.000 1.147 473 T CA 0.507 62.675 62.100 0.113 0.000 1.064 473 T CB -0.065 68.894 68.868 0.151 0.000 0.949 473 T HN 0.071 nan 8.240 nan 0.000 0.526 474 L N -0.109 121.142 121.223 0.047 0.000 2.858 474 L HA 0.458 4.798 4.340 0.000 0.000 0.251 474 L C 0.287 177.164 176.870 0.013 0.000 1.149 474 L CA -0.586 54.243 54.840 -0.019 0.000 0.955 474 L CB 0.401 42.402 42.059 -0.097 0.000 1.289 474 L HN 0.241 nan 8.230 nan 0.000 0.542 475 L N 1.477 122.727 121.223 0.045 0.000 2.540 475 L HA -0.062 4.278 4.340 0.000 0.000 0.276 475 L C 0.969 177.885 176.870 0.078 0.000 1.212 475 L CA 1.086 55.963 54.840 0.062 0.000 0.893 475 L CB -0.289 41.808 42.059 0.063 0.000 1.138 475 L HN 0.302 nan 8.230 nan 0.000 0.491 476 E N 0.883 121.143 120.200 0.100 0.000 3.286 476 E HA -0.261 4.089 4.350 0.000 0.000 0.292 476 E C -0.479 176.224 176.600 0.172 0.000 0.928 476 E CA 0.862 57.356 56.400 0.157 0.000 0.982 476 E CB -0.944 28.846 29.700 0.151 0.000 1.500 476 E HN 0.646 nan 8.360 nan 0.000 0.441 477 K N 0.850 121.274 120.400 0.040 0.000 2.259 477 K HA 0.386 4.706 4.320 0.000 0.000 0.252 477 K C -2.562 173.896 176.600 -0.237 0.000 0.936 477 K CA -2.105 54.108 56.287 -0.123 0.000 0.810 477 K CB 1.812 34.224 32.500 -0.146 0.000 1.143 477 K HN -0.162 nan 8.250 nan 0.000 0.427 478 P HA 0.051 nan 4.420 nan 0.000 0.271 478 P C -1.280 175.921 177.300 -0.165 0.000 1.220 478 P CA -0.095 62.750 63.100 -0.424 0.000 0.768 478 P CB 0.539 31.849 31.700 -0.650 0.000 0.848 479 K N 3.637 123.997 120.400 -0.067 0.000 2.449 479 K HA 0.442 4.763 4.320 0.000 0.000 0.257 479 K C -0.317 176.224 176.600 -0.099 0.000 0.989 479 K CA -0.512 55.760 56.287 -0.026 0.000 0.916 479 K CB 1.031 33.604 32.500 0.122 0.000 1.136 479 K HN 0.419 nan 8.250 nan 0.000 0.439 480 L N 3.263 124.286 121.223 -0.332 0.000 2.309 480 L HA 0.584 4.925 4.340 0.000 0.000 0.282 480 L C -0.673 175.740 176.870 -0.760 0.000 1.036 480 L CA -0.868 53.739 54.840 -0.389 0.000 0.806 480 L CB 0.517 42.438 42.059 -0.229 0.000 1.220 480 L HN 0.391 nan 8.230 nan 0.000 0.429 481 F N 2.100 121.833 119.950 -0.361 0.000 2.539 481 F HA 0.489 5.016 4.527 0.000 0.000 0.328 481 F C -0.532 175.045 175.800 -0.372 0.000 1.148 481 F CA -0.384 57.465 58.000 -0.251 0.000 0.940 481 F CB 1.419 40.336 39.000 -0.139 0.000 1.194 481 F HN 0.133 nan 8.300 nan 0.000 0.438 482 F N 4.364 124.316 119.950 0.003 0.000 2.427 482 F HA 0.631 5.158 4.527 0.000 0.000 0.346 482 F C -0.064 175.747 175.800 0.019 0.000 1.120 482 F CA -0.938 57.063 58.000 0.002 0.000 1.033 482 F CB 1.242 40.208 39.000 -0.056 0.000 1.126 482 F HN 0.185 nan 8.300 nan 0.000 0.462 483 I N 3.199 123.869 120.570 0.168 0.000 2.439 483 I HA 0.237 4.408 4.170 0.000 0.000 0.283 483 I C -0.851 175.324 176.117 0.096 0.000 1.023 483 I CA -0.899 60.472 61.300 0.119 0.000 1.100 483 I CB 1.785 39.837 38.000 0.087 0.000 1.238 483 I HN 0.415 nan 8.210 nan 0.000 0.445 484 Q N 6.510 126.359 119.800 0.083 0.000 2.430 484 Q HA 0.805 5.145 4.340 0.000 0.000 0.245 484 Q C -1.186 174.843 176.000 0.049 0.000 1.021 484 Q CA -0.312 55.526 55.803 0.059 0.000 0.867 484 Q CB 1.305 30.069 28.738 0.043 0.000 1.210 484 Q HN 0.775 nan 8.270 nan 0.000 0.487 485 A N 2.371 125.221 122.820 0.049 0.000 2.569 485 A HA 0.520 4.840 4.320 0.000 0.000 0.292 485 A C -0.875 176.743 177.584 0.057 0.000 1.032 485 A CA -0.758 51.312 52.037 0.054 0.000 0.669 485 A CB 0.333 19.385 19.000 0.088 0.000 1.290 485 A HN 0.696 nan 8.150 nan 0.000 0.422 486 C N 0.187 119.527 119.300 0.067 0.000 2.649 486 C HA 0.581 5.041 4.460 0.000 0.000 0.377 486 C C 1.449 176.478 174.990 0.066 0.000 1.321 486 C CA -0.236 58.819 59.018 0.060 0.000 2.368 486 C CB 0.132 27.910 27.740 0.062 0.000 2.597 486 C HN 0.828 nan 8.230 nan 0.000 0.678 487 R N 0.742 121.271 120.500 0.048 0.000 2.616 487 R HA 0.446 4.787 4.340 0.000 0.000 0.427 487 R C 0.340 176.659 176.300 0.032 0.000 1.030 487 R CA 0.281 56.405 56.100 0.040 0.000 1.133 487 R CB 0.635 30.953 30.300 0.029 0.000 1.444 487 R HN 1.027 nan 8.270 nan 0.000 0.578 488 G N 0.017 108.838 108.800 0.035 0.000 2.352 488 G HA2 -0.081 3.879 3.960 0.000 0.000 0.283 488 G HA3 -0.081 3.879 3.960 0.000 0.000 0.283 488 G C -0.128 174.785 174.900 0.021 0.000 1.308 488 G CA -0.122 44.993 45.100 0.025 0.000 0.892 488 G HN -0.023 nan 8.290 nan 0.000 0.504 489 T N -1.823 112.739 114.554 0.013 0.000 3.200 489 T HA 0.467 4.817 4.350 0.000 0.000 0.284 489 T C 0.188 174.892 174.700 0.006 0.000 1.009 489 T CA 0.166 62.271 62.100 0.008 0.000 0.907 489 T CB 0.340 69.210 68.868 0.003 0.000 1.120 489 T HN 0.489 nan 8.240 nan 0.000 0.534 490 E N 1.330 121.535 120.200 0.008 0.000 2.343 490 E HA 0.519 4.870 4.350 0.000 0.000 0.269 490 E C -0.677 175.927 176.600 0.007 0.000 1.047 490 E CA -0.473 55.931 56.400 0.006 0.000 0.874 490 E CB 1.267 30.971 29.700 0.007 0.000 1.033 490 E HN 0.384 nan 8.360 nan 0.000 0.409 491 L N 1.817 123.043 121.223 0.005 0.000 2.334 491 L HA 0.318 4.659 4.340 0.000 0.000 0.273 491 L C -0.134 176.740 176.870 0.006 0.000 1.013 491 L CA -0.786 54.057 54.840 0.006 0.000 0.816 491 L CB 1.494 43.556 42.059 0.004 0.000 1.278 491 L HN 0.441 nan 8.230 nan 0.000 0.431 492 D N 1.517 121.921 120.400 0.007 0.000 2.412 492 D HA 0.098 4.738 4.640 0.000 0.000 0.224 492 D C 0.010 176.314 176.300 0.006 0.000 1.093 492 D CA -0.243 53.761 54.000 0.007 0.000 0.850 492 D CB 1.389 42.194 40.800 0.008 0.000 1.046 492 D HN 0.470 nan 8.370 nan 0.000 0.507 493 D N 2.671 123.074 120.400 0.005 0.000 2.277 493 D HA 0.093 4.733 4.640 0.000 0.000 0.208 493 D C 1.345 177.648 176.300 0.004 0.000 0.962 493 D CA 0.729 54.731 54.000 0.004 0.000 0.865 493 D CB 0.195 40.997 40.800 0.003 0.000 0.939 493 D HN 0.724 nan 8.370 nan 0.000 0.510 494 G N 0.609 109.412 108.800 0.005 0.000 2.760 494 G HA2 -0.089 3.871 3.960 0.000 0.000 0.246 494 G HA3 -0.089 3.871 3.960 0.000 0.000 0.246 494 G C -0.955 173.948 174.900 0.004 0.000 1.359 494 G CA -0.230 44.873 45.100 0.005 0.000 0.861 494 G HN 0.268 nan 8.290 nan 0.000 0.541 495 I N -0.587 119.986 120.570 0.004 0.000 3.093 495 I HA 0.743 4.913 4.170 0.000 0.000 0.308 495 I C -0.143 175.976 176.117 0.003 0.000 1.303 495 I CA 0.916 62.219 61.300 0.004 0.000 0.975 495 I CB 1.865 39.867 38.000 0.003 0.000 1.286 495 I HN 1.883 nan 8.210 nan 0.000 0.459 496 Q N 0.000 119.802 119.800 0.003 0.000 2.315 496 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 496 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 496 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 496 Q HN 0.000 nan 8.270 nan 0.000 0.481