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 1d0a_1_C 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 0.000 177.587 177.584 0.005 0.000 1.274 334 A CA 0.000 52.039 52.037 0.003 0.000 0.836 334 A CB 0.000 19.002 19.000 0.003 0.000 0.831 335 M N 0.061 119.664 119.600 0.006 0.000 2.108 335 M HA 0.379 4.859 4.480 -0.001 0.000 0.261 335 M C 2.358 178.664 176.300 0.009 0.000 1.066 335 M CA 2.952 58.257 55.300 0.008 0.000 1.107 335 M CB -2.024 30.581 32.600 0.008 0.000 1.356 335 M HN 1.546 nan 8.290 nan 0.000 0.406 336 A N 0.573 123.398 122.820 0.008 0.000 2.016 336 A HA 0.209 4.528 4.320 -0.001 0.000 0.217 336 A C 1.981 179.571 177.584 0.009 0.000 1.162 336 A CA 1.832 53.875 52.037 0.010 0.000 0.662 336 A CB -1.677 17.328 19.000 0.008 0.000 0.812 336 A HN 0.816 nan 8.150 nan 0.000 0.450 337 D N -0.156 120.248 120.400 0.006 0.000 2.144 337 D HA -0.025 4.614 4.640 -0.001 0.000 0.200 337 D C 1.894 178.199 176.300 0.009 0.000 0.978 337 D CA 1.556 55.559 54.000 0.005 0.000 0.833 337 D CB -0.399 40.402 40.800 0.002 0.000 0.961 337 D HN 0.337 nan 8.370 nan 0.000 0.470 338 L N 0.465 121.695 121.223 0.011 0.000 2.156 338 L HA 0.143 4.483 4.340 -0.001 0.000 0.208 338 L C 2.778 179.659 176.870 0.018 0.000 1.095 338 L CA 2.523 57.371 54.840 0.014 0.000 0.770 338 L CB -0.629 41.438 42.059 0.013 0.000 0.914 338 L HN 0.372 nan 8.230 nan 0.000 0.439 339 E N -0.801 119.410 120.200 0.018 0.000 2.106 339 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 339 E C 2.117 178.733 176.600 0.026 0.000 0.984 339 E CA 1.704 58.117 56.400 0.023 0.000 0.806 339 E CB -1.210 28.502 29.700 0.021 0.000 0.750 339 E HN 0.716 nan 8.360 nan 0.000 0.458 340 Q N -0.225 119.588 119.800 0.022 0.000 2.119 340 Q HA -0.031 4.309 4.340 -0.001 0.000 0.201 340 Q C 2.598 178.613 176.000 0.025 0.000 0.972 340 Q CA 2.988 58.804 55.803 0.022 0.000 0.847 340 Q CB -1.237 27.508 28.738 0.011 0.000 0.903 340 Q HN 0.854 nan 8.270 nan 0.000 0.433 341 K N 0.019 120.434 120.400 0.024 0.000 2.057 341 K HA 0.123 4.442 4.320 -0.001 0.000 0.206 341 K C 2.438 179.063 176.600 0.042 0.000 1.050 341 K CA 1.303 57.608 56.287 0.031 0.000 0.935 341 K CB -1.034 31.482 32.500 0.026 0.000 0.715 341 K HN 0.457 nan 8.250 nan 0.000 0.439 342 V N 0.708 120.645 119.914 0.039 0.000 2.343 342 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 342 V C 2.501 178.628 176.094 0.056 0.000 1.051 342 V CA 1.562 63.890 62.300 0.046 0.000 1.036 342 V CB -0.385 31.461 31.823 0.038 0.000 0.654 342 V HN 0.458 nan 8.190 nan 0.000 0.451 343 L N 0.726 121.981 121.223 0.053 0.000 2.046 343 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 343 L C 2.809 179.724 176.870 0.076 0.000 1.077 343 L CA 2.560 57.437 54.840 0.063 0.000 0.747 343 L CB -1.070 41.023 42.059 0.057 0.000 0.896 343 L HN 0.501 nan 8.230 nan 0.000 0.432 344 E N -0.913 119.326 120.200 0.065 0.000 2.051 344 E HA -0.260 4.089 4.350 -0.001 0.000 0.192 344 E C 2.054 178.716 176.600 0.102 0.000 0.991 344 E CA 1.914 58.356 56.400 0.070 0.000 0.799 344 E CB -0.800 28.928 29.700 0.046 0.000 0.748 344 E HN 0.581 nan 8.360 nan 0.000 0.449 345 M N -0.254 119.407 119.600 0.101 0.000 2.149 345 M HA -0.116 4.363 4.480 -0.001 0.000 0.261 345 M C 2.491 178.869 176.300 0.131 0.000 1.064 345 M CA 2.025 57.399 55.300 0.124 0.000 1.102 345 M CB -0.161 32.497 32.600 0.096 0.000 1.369 345 M HN 0.500 nan 8.290 nan 0.000 0.408 346 E N 0.440 120.706 120.200 0.109 0.000 2.153 346 E HA -0.182 4.167 4.350 -0.001 0.000 0.194 346 E C 1.748 178.424 176.600 0.127 0.000 0.988 346 E CA 1.351 57.814 56.400 0.105 0.000 0.811 346 E CB 0.088 29.840 29.700 0.086 0.000 0.746 346 E HN 0.513 nan 8.360 nan 0.000 0.466 347 A N 0.695 123.606 122.820 0.152 0.000 2.147 347 A HA 0.075 4.395 4.320 -0.001 0.000 0.211 347 A C 1.136 178.891 177.584 0.285 0.000 1.160 347 A CA 0.375 52.538 52.037 0.210 0.000 0.781 347 A CB -0.072 19.075 19.000 0.245 0.000 0.842 347 A HN 0.304 nan 8.150 nan 0.000 0.475 348 S N 0.792 116.621 115.700 0.215 0.000 2.568 348 S HA 0.396 4.865 4.470 -0.001 0.000 0.282 348 S C 0.220 174.908 174.600 0.146 0.000 1.338 348 S CA 0.401 58.703 58.200 0.171 0.000 1.045 348 S CB 0.355 63.642 63.200 0.144 0.000 0.873 348 S HN 0.832 nan 8.310 nan 0.000 0.516 349 T N -0.456 114.143 114.554 0.074 0.000 2.906 349 T HA 0.595 4.945 4.350 -0.001 0.000 0.295 349 T C -0.960 173.683 174.700 -0.096 0.000 1.061 349 T CA -0.765 61.405 62.100 0.117 0.000 1.000 349 T CB 0.991 69.996 68.868 0.229 0.000 1.103 349 T HN 0.617 nan 8.240 nan 0.000 0.486 350 Y N 0.475 120.916 120.300 0.236 0.000 2.715 350 Y HA 0.276 4.826 4.550 -0.001 0.000 0.255 350 Y C 0.637 176.647 175.900 0.182 0.000 1.139 350 Y CA -0.904 57.320 58.100 0.207 0.000 1.151 350 Y CB 0.508 38.999 38.460 0.052 0.000 1.201 350 Y HN 0.809 nan 8.280 nan 0.000 0.556 351 D N -2.203 118.366 120.400 0.281 0.000 2.563 351 D HA 0.251 4.890 4.640 -0.001 0.000 0.237 351 D C 1.633 178.065 176.300 0.221 0.000 1.282 351 D CA 0.289 54.420 54.000 0.219 0.000 0.816 351 D CB 0.262 41.159 40.800 0.162 0.000 1.066 351 D HN 0.244 nan 8.370 nan 0.000 0.501 352 G N -0.291 108.694 108.800 0.307 0.000 2.184 352 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.264 352 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.264 352 G C 0.033 175.102 174.900 0.282 0.000 0.975 352 G CA 0.424 45.740 45.100 0.359 0.000 0.642 352 G HN 0.426 nan 8.290 nan 0.000 0.536 353 V N 0.507 120.520 119.914 0.164 0.000 2.459 353 V HA 0.792 4.912 4.120 -0.001 0.000 0.295 353 V C -0.477 175.586 176.094 -0.052 0.000 1.029 353 V CA -0.732 61.590 62.300 0.037 0.000 0.874 353 V CB 1.694 33.539 31.823 0.036 0.000 0.985 353 V HN 0.391 nan 8.190 nan 0.000 0.438 354 F N 5.428 125.124 119.950 -0.424 0.000 2.561 354 F HA 0.706 5.232 4.527 -0.001 0.000 0.313 354 F C -0.810 174.853 175.800 -0.228 0.000 1.126 354 F CA -0.784 56.909 58.000 -0.512 0.000 0.918 354 F CB 1.578 39.794 39.000 -1.308 0.000 1.199 354 F HN 0.331 nan 8.300 nan 0.000 0.444 355 I N 5.147 125.287 120.570 -0.716 0.000 2.410 355 I HA 0.170 4.339 4.170 -0.001 0.000 0.286 355 I C -1.637 174.179 176.117 -0.503 0.000 1.009 355 I CA -0.636 60.441 61.300 -0.371 0.000 1.111 355 I CB 1.324 39.226 38.000 -0.163 0.000 1.262 355 I HN 0.589 nan 8.210 nan 0.000 0.443 356 W N 8.713 129.796 121.300 -0.362 0.000 2.294 356 W HA 0.368 5.028 4.660 -0.001 0.000 0.314 356 W C -0.369 176.101 176.519 -0.082 0.000 1.044 356 W CA -1.468 55.763 57.345 -0.189 0.000 1.284 356 W CB 0.875 30.413 29.460 0.129 0.000 1.231 356 W HN 0.322 nan 8.180 nan 0.000 0.419 357 K N 7.080 127.505 120.400 0.042 0.000 2.248 357 K HA 0.391 4.711 4.320 -0.001 0.000 0.281 357 K C -0.723 175.640 176.600 -0.395 0.000 1.054 357 K CA -0.341 55.720 56.287 -0.377 0.000 0.903 357 K CB 0.405 32.697 32.500 -0.347 0.000 1.077 357 K HN 0.540 nan 8.250 nan 0.000 0.474 358 I N 3.808 124.047 120.570 -0.551 0.000 2.359 358 I HA 0.123 4.293 4.170 -0.001 0.000 0.284 358 I C -0.143 175.825 176.117 -0.249 0.000 1.018 358 I CA -0.434 60.618 61.300 -0.413 0.000 1.173 358 I CB 1.689 39.383 38.000 -0.509 0.000 1.326 358 I HN 0.578 nan 8.210 nan 0.000 0.462 359 S N 3.576 119.184 115.700 -0.152 0.000 2.707 359 S HA 0.220 4.690 4.470 -0.001 0.000 0.276 359 S C 0.098 174.689 174.600 -0.016 0.000 1.179 359 S CA -0.433 57.716 58.200 -0.085 0.000 0.992 359 S CB 0.672 63.834 63.200 -0.065 0.000 1.030 359 S HN 0.711 nan 8.310 nan 0.000 0.554 360 D N -0.027 120.379 120.400 0.009 0.000 2.708 360 D HA -0.174 4.465 4.640 -0.001 0.000 0.236 360 D C 0.198 176.510 176.300 0.021 0.000 1.146 360 D CA 0.354 54.363 54.000 0.014 0.000 0.662 360 D CB -1.314 39.482 40.800 -0.007 0.000 1.059 360 D HN 0.466 nan 8.370 nan 0.000 0.428 361 F N 0.075 119.977 119.950 -0.080 0.000 2.065 361 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 361 F C 0.173 175.942 175.800 -0.052 0.000 1.112 361 F CA 2.334 60.285 58.000 -0.081 0.000 1.212 361 F CB -1.418 37.533 39.000 -0.082 0.000 0.975 361 F HN 0.224 nan 8.300 nan 0.000 0.476 362 P HA -0.246 nan 4.420 nan 0.000 0.215 362 P C 1.905 179.075 177.300 -0.216 0.000 1.157 362 P CA 2.679 65.662 63.100 -0.194 0.000 0.868 362 P CB -0.511 31.177 31.700 -0.020 0.000 0.788 363 R N -0.321 120.098 120.500 -0.135 0.000 2.073 363 R HA -0.168 4.171 4.340 -0.001 0.000 0.234 363 R C 2.483 178.697 176.300 -0.143 0.000 1.134 363 R CA 2.271 58.306 56.100 -0.109 0.000 0.952 363 R CB -0.580 29.683 30.300 -0.062 0.000 0.850 363 R HN 0.238 nan 8.270 nan 0.000 0.433 364 K N -0.185 120.110 120.400 -0.176 0.000 2.097 364 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 364 K C 2.325 178.782 176.600 -0.239 0.000 1.049 364 K CA 0.834 57.017 56.287 -0.174 0.000 0.933 364 K CB -0.162 32.246 32.500 -0.152 0.000 0.717 364 K HN 0.072 nan 8.250 nan 0.000 0.442 365 R N 1.415 121.665 120.500 -0.417 0.000 2.081 365 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 365 R C 2.234 178.398 176.300 -0.226 0.000 1.131 365 R CA 1.687 57.523 56.100 -0.440 0.000 0.960 365 R CB -0.136 29.697 30.300 -0.779 0.000 0.856 365 R HN 0.179 nan 8.270 nan 0.000 0.436 366 Q N 0.970 120.658 119.800 -0.188 0.000 2.119 366 Q HA -0.110 4.229 4.340 -0.001 0.000 0.201 366 Q C 1.563 177.517 176.000 -0.077 0.000 0.972 366 Q CA 1.821 57.559 55.803 -0.108 0.000 0.847 366 Q CB -0.004 28.680 28.738 -0.089 0.000 0.903 366 Q HN 0.420 nan 8.270 nan 0.000 0.433 367 E N -0.489 119.662 120.200 -0.082 0.000 2.204 367 E HA -0.155 4.194 4.350 -0.001 0.000 0.195 367 E C 1.727 178.300 176.600 -0.045 0.000 0.990 367 E CA 0.835 57.202 56.400 -0.056 0.000 0.821 367 E CB -0.134 29.534 29.700 -0.055 0.000 0.750 367 E HN 0.482 nan 8.360 nan 0.000 0.477 368 A N 0.879 123.664 122.820 -0.058 0.000 1.874 368 A HA -0.075 4.244 4.320 -0.001 0.000 0.214 368 A C 2.491 180.071 177.584 -0.007 0.000 1.189 368 A CA 0.698 52.719 52.037 -0.028 0.000 0.615 368 A CB -0.516 18.465 19.000 -0.031 0.000 0.830 368 A HN 0.098 nan 8.150 nan 0.000 0.443 369 V N 0.102 120.002 119.914 -0.024 0.000 2.332 369 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 369 V C 2.929 179.020 176.094 -0.005 0.000 1.055 369 V CA 2.006 64.300 62.300 -0.011 0.000 1.038 369 V CB -1.086 30.723 31.823 -0.024 0.000 0.651 369 V HN 0.589 nan 8.190 nan 0.000 0.450 370 A N -0.872 121.940 122.820 -0.014 0.000 2.167 370 A HA 0.301 4.621 4.320 -0.001 0.000 0.214 370 A C 2.102 179.685 177.584 -0.002 0.000 1.151 370 A CA 1.266 53.298 52.037 -0.009 0.000 0.735 370 A CB -0.554 18.437 19.000 -0.015 0.000 0.802 370 A HN 1.255 nan 8.150 nan 0.000 0.467 371 G N -1.006 107.796 108.800 0.003 0.000 2.179 371 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.260 371 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.260 371 G C 1.039 175.942 174.900 0.004 0.000 0.977 371 G CA 0.813 45.920 45.100 0.011 0.000 0.641 371 G HN 0.559 nan 8.290 nan 0.000 0.533 372 R N -0.335 120.161 120.500 -0.005 0.000 2.073 372 R HA 0.297 4.637 4.340 -0.001 0.000 0.229 372 R C 1.095 177.388 176.300 -0.011 0.000 1.120 372 R CA 1.402 57.498 56.100 -0.007 0.000 0.967 372 R CB 0.098 30.390 30.300 -0.012 0.000 0.862 372 R HN 0.503 nan 8.270 nan 0.000 0.436 373 I N 0.710 121.268 120.570 -0.019 0.000 2.641 373 I HA 0.193 4.362 4.170 -0.001 0.000 0.275 373 I C -2.155 173.936 176.117 -0.045 0.000 1.129 373 I CA -1.897 59.384 61.300 -0.031 0.000 1.094 373 I CB 2.247 40.227 38.000 -0.033 0.000 1.232 373 I HN -0.147 nan 8.210 nan 0.000 0.503 374 P HA -0.066 nan 4.420 nan 0.000 0.215 374 P C 0.391 177.585 177.300 -0.176 0.000 1.157 374 P CA 0.960 64.047 63.100 -0.022 0.000 0.863 374 P CB 0.433 32.160 31.700 0.044 0.000 0.787 375 A N -1.457 121.150 122.820 -0.355 0.000 2.485 375 A HA 0.751 5.070 4.320 -0.001 0.000 0.292 375 A C -1.193 176.184 177.584 -0.346 0.000 1.147 375 A CA -0.648 51.025 52.037 -0.607 0.000 0.750 375 A CB 1.045 19.249 19.000 -1.326 0.000 1.331 375 A HN -0.089 nan 8.150 nan 0.000 0.419 376 I N -0.024 120.376 120.570 -0.282 0.000 2.619 376 I HA 0.410 4.580 4.170 -0.001 0.000 0.292 376 I C -1.418 174.701 176.117 0.003 0.000 1.100 376 I CA -0.168 61.114 61.300 -0.030 0.000 1.043 376 I CB 2.053 40.147 38.000 0.156 0.000 1.239 376 I HN 0.563 nan 8.210 nan 0.000 0.420 377 F N 3.002 123.006 119.950 0.091 0.000 2.397 377 F HA 0.426 4.952 4.527 -0.001 0.000 0.331 377 F C 0.994 176.690 175.800 -0.173 0.000 1.090 377 F CA -0.238 57.731 58.000 -0.051 0.000 1.065 377 F CB 1.882 40.815 39.000 -0.113 0.000 1.184 377 F HN 0.490 nan 8.300 nan 0.000 0.499 378 S N 2.412 117.827 115.700 -0.475 0.000 2.693 378 S HA 0.659 5.128 4.470 -0.001 0.000 0.276 378 S C -2.730 171.590 174.600 -0.466 0.000 1.192 378 S CA -1.457 56.129 58.200 -1.024 0.000 0.994 378 S CB 1.332 63.362 63.200 -1.951 0.000 1.012 378 S HN 0.247 nan 8.310 nan 0.000 0.550 379 P HA 0.372 nan 4.420 nan 0.000 0.273 379 P C -0.875 176.190 177.300 -0.392 0.000 1.250 379 P CA -0.341 62.646 63.100 -0.188 0.000 0.793 379 P CB 0.218 31.945 31.700 0.045 0.000 1.011 380 A N 1.270 123.894 122.820 -0.326 0.000 2.322 380 A HA 0.677 4.996 4.320 -0.001 0.000 0.269 380 A C -0.445 176.858 177.584 -0.468 0.000 1.094 380 A CA -0.105 51.638 52.037 -0.490 0.000 0.807 380 A CB -0.420 18.288 19.000 -0.486 0.000 1.047 380 A HN 0.556 nan 8.150 nan 0.000 0.487 381 F N -1.072 118.388 119.950 -0.817 0.000 2.664 381 F HA 0.849 5.375 4.527 -0.001 0.000 0.317 381 F C -1.539 173.834 175.800 -0.712 0.000 1.108 381 F CA -1.364 56.266 58.000 -0.617 0.000 0.957 381 F CB 1.113 39.845 39.000 -0.447 0.000 1.365 381 F HN 0.469 nan 8.300 nan 0.000 0.475 382 Y N -0.774 119.421 120.300 -0.175 0.000 2.602 382 Y HA 0.447 4.996 4.550 -0.001 0.000 0.342 382 Y C 1.280 177.259 175.900 0.131 0.000 1.029 382 Y CA -0.596 57.447 58.100 -0.095 0.000 1.080 382 Y CB 1.966 40.377 38.460 -0.082 0.000 1.284 382 Y HN 0.771 nan 8.280 nan 0.000 0.485 383 T N -3.054 111.715 114.554 0.359 0.000 3.023 383 T HA 0.185 4.534 4.350 -0.001 0.000 0.266 383 T C 0.412 175.288 174.700 0.293 0.000 1.093 383 T CA 0.896 63.201 62.100 0.342 0.000 1.129 383 T CB -0.249 68.856 68.868 0.395 0.000 0.899 383 T HN 0.609 nan 8.240 nan 0.000 0.491 384 S N -0.886 115.000 115.700 0.309 0.000 2.636 384 S HA 0.592 5.062 4.470 -0.001 0.000 0.268 384 S C 0.318 175.067 174.600 0.249 0.000 1.159 384 S CA -0.964 57.382 58.200 0.244 0.000 0.815 384 S CB 1.929 65.228 63.200 0.166 0.000 1.130 384 S HN 0.003 nan 8.310 nan 0.000 0.471 385 R N 0.001 120.525 120.500 0.039 0.000 2.117 385 R HA 0.004 4.343 4.340 -0.001 0.000 0.243 385 R C 0.159 176.103 176.300 -0.593 0.000 1.143 385 R CA 2.003 57.862 56.100 -0.403 0.000 0.968 385 R CB -0.702 29.260 30.300 -0.563 0.000 0.863 385 R HN 0.765 nan 8.270 nan 0.000 0.444 386 Y N -1.489 118.812 120.300 0.002 0.000 2.672 386 Y HA 0.447 4.996 4.550 -0.001 0.000 0.272 386 Y C 0.772 176.688 175.900 0.028 0.000 1.055 386 Y CA -0.296 57.800 58.100 -0.007 0.000 1.151 386 Y CB 0.779 39.218 38.460 -0.035 0.000 1.190 386 Y HN 0.094 nan 8.280 nan 0.000 0.574 387 G N -0.910 108.001 108.800 0.185 0.000 2.641 387 G HA2 0.248 4.208 3.960 -0.001 0.000 0.239 387 G HA3 0.248 4.208 3.960 -0.001 0.000 0.239 387 G C -1.002 174.001 174.900 0.171 0.000 1.402 387 G CA -0.594 44.576 45.100 0.117 0.000 1.046 387 G HN 0.144 nan 8.290 nan 0.000 0.565 388 Y N 0.018 120.449 120.300 0.218 0.000 2.497 388 Y HA 0.244 4.793 4.550 -0.001 0.000 0.334 388 Y C 1.008 176.950 175.900 0.070 0.000 1.199 388 Y CA 0.438 58.650 58.100 0.186 0.000 1.425 388 Y CB 0.724 39.317 38.460 0.223 0.000 1.291 388 Y HN 0.216 nan 8.280 nan 0.000 0.562 389 K N 4.236 124.695 120.400 0.098 0.000 2.213 389 K HA 0.621 4.940 4.320 -0.001 0.000 0.270 389 K C -1.264 175.024 176.600 -0.520 0.000 1.002 389 K CA -0.365 55.682 56.287 -0.400 0.000 0.868 389 K CB 0.548 32.906 32.500 -0.236 0.000 1.093 389 K HN 0.761 nan 8.250 nan 0.000 0.454 390 M N 2.861 121.926 119.600 -0.892 0.000 2.618 390 M HA 0.472 4.952 4.480 -0.001 0.000 0.281 390 M C -0.912 174.754 176.300 -1.057 0.000 1.267 390 M CA -0.938 53.753 55.300 -1.016 0.000 0.845 390 M CB 2.042 33.942 32.600 -1.167 0.000 1.732 390 M HN 0.895 nan 8.290 nan 0.000 0.461 391 C N -0.587 118.239 119.300 -0.791 0.000 3.336 391 C HA 0.886 5.345 4.460 -0.001 0.000 0.339 391 C C -1.661 173.169 174.990 -0.267 0.000 1.468 391 C CA -1.040 57.689 59.018 -0.482 0.000 1.287 391 C CB 0.867 28.366 27.740 -0.403 0.000 1.682 391 C HN 0.954 nan 8.230 nan 0.000 0.451 392 L N 0.884 121.997 121.223 -0.182 0.000 2.301 392 L HA 0.777 5.117 4.340 -0.001 0.000 0.264 392 L C -0.191 176.678 176.870 -0.003 0.000 1.016 392 L CA -0.654 54.181 54.840 -0.008 0.000 0.821 392 L CB 1.645 43.766 42.059 0.103 0.000 1.346 392 L HN 0.866 nan 8.230 nan 0.000 0.429 393 R N 1.496 122.080 120.500 0.140 0.000 2.538 393 R HA 0.650 4.989 4.340 -0.001 0.000 0.292 393 R C -1.818 174.636 176.300 0.258 0.000 1.008 393 R CA -0.473 55.638 56.100 0.019 0.000 0.896 393 R CB 2.249 32.401 30.300 -0.246 0.000 1.187 393 R HN 0.667 nan 8.270 nan 0.000 0.440 394 I N 3.470 124.164 120.570 0.207 0.000 2.569 394 I HA 0.415 4.584 4.170 -0.001 0.000 0.296 394 I C -1.553 174.599 176.117 0.060 0.000 1.028 394 I CA -1.024 60.415 61.300 0.232 0.000 1.082 394 I CB 1.634 39.746 38.000 0.186 0.000 1.264 394 I HN 0.682 nan 8.210 nan 0.000 0.429 395 Y N 6.964 127.343 120.300 0.131 0.000 2.402 395 Y HA 0.337 4.886 4.550 -0.001 0.000 0.332 395 Y C 0.778 176.723 175.900 0.075 0.000 0.960 395 Y CA -0.640 57.517 58.100 0.096 0.000 1.228 395 Y CB 1.387 39.933 38.460 0.144 0.000 1.120 395 Y HN 0.478 nan 8.280 nan 0.000 0.491 396 L N 1.686 122.986 121.223 0.130 0.000 2.362 396 L HA -0.155 4.184 4.340 -0.001 0.000 0.219 396 L C 1.175 178.104 176.870 0.099 0.000 1.134 396 L CA 1.264 56.159 54.840 0.092 0.000 0.807 396 L CB -0.018 42.027 42.059 -0.024 0.000 0.927 396 L HN 0.583 nan 8.230 nan 0.000 0.447 397 N N -0.059 118.716 118.700 0.125 0.000 2.291 397 N HA 0.244 4.984 4.740 -0.001 0.000 0.244 397 N C 0.034 175.628 175.510 0.139 0.000 1.216 397 N CA 0.572 53.685 53.050 0.105 0.000 0.879 397 N CB 0.765 39.290 38.487 0.063 0.000 1.167 397 N HN 0.211 nan 8.380 nan 0.000 0.515 398 G N 0.743 109.659 108.800 0.194 0.000 2.733 398 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.686 398 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.686 398 G C -1.286 173.631 174.900 0.028 0.000 1.373 398 G CA -0.379 44.808 45.100 0.145 0.000 0.838 398 G HN 0.443 nan 8.290 nan 0.000 0.588 399 D N -0.085 120.242 120.400 -0.121 0.000 2.738 399 D HA 0.726 5.365 4.640 -0.001 0.000 0.237 399 D C 1.127 177.345 176.300 -0.136 0.000 1.123 399 D CA 1.515 55.312 54.000 -0.338 0.000 0.856 399 D CB 1.323 41.590 40.800 -0.889 0.000 1.552 399 D HN 1.923 nan 8.370 nan 0.000 0.480 400 G N 2.125 110.850 108.800 -0.126 0.000 2.660 400 G HA2 -0.418 3.541 3.960 -0.001 0.000 0.321 400 G HA3 -0.418 3.541 3.960 -0.001 0.000 0.321 400 G C 1.303 176.176 174.900 -0.045 0.000 1.246 400 G CA 1.423 46.481 45.100 -0.070 0.000 1.000 400 G HN 1.093 nan 8.290 nan 0.000 0.550 401 T N -1.068 113.461 114.554 -0.043 0.000 2.996 401 T HA 0.236 4.585 4.350 -0.001 0.000 0.271 401 T C 2.049 176.698 174.700 -0.085 0.000 1.126 401 T CA 1.789 63.856 62.100 -0.056 0.000 1.103 401 T CB -0.247 68.583 68.868 -0.064 0.000 0.870 401 T HN 1.764 nan 8.240 nan 0.000 0.528 402 G N 0.247 109.002 108.800 -0.076 0.000 3.159 402 G HA2 0.421 4.380 3.960 -0.001 0.000 0.232 402 G HA3 0.421 4.380 3.960 -0.001 0.000 0.232 402 G C 0.715 175.646 174.900 0.052 0.000 1.116 402 G CA -0.248 44.815 45.100 -0.062 0.000 0.767 402 G HN 0.864 nan 8.290 nan 0.000 0.547 403 R N 0.648 121.160 120.500 0.019 0.000 2.494 403 R HA 0.425 4.764 4.340 -0.001 0.000 0.291 403 R C 1.648 177.985 176.300 0.062 0.000 0.953 403 R CA 0.754 56.876 56.100 0.036 0.000 1.098 403 R CB -1.156 29.149 30.300 0.009 0.000 0.911 403 R HN 1.561 nan 8.270 nan 0.000 0.407 404 G N 0.802 109.645 108.800 0.072 0.000 2.220 404 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.269 404 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.269 404 G C 1.096 176.041 174.900 0.076 0.000 0.977 404 G CA 1.743 46.881 45.100 0.064 0.000 0.634 404 G HN 2.019 nan 8.290 nan 0.000 0.539 405 T N -4.655 109.977 114.554 0.129 0.000 2.966 405 T HA 0.389 4.738 4.350 -0.001 0.000 0.254 405 T C 0.597 175.361 174.700 0.106 0.000 0.961 405 T CA 0.745 62.933 62.100 0.146 0.000 0.915 405 T CB 0.543 69.565 68.868 0.256 0.000 1.186 405 T HN 0.624 nan 8.240 nan 0.000 0.505 406 H N -0.230 118.861 119.070 0.034 0.000 2.946 406 H HA 0.547 5.103 4.556 -0.001 0.000 0.365 406 H C -1.419 173.952 175.328 0.073 0.000 1.197 406 H CA -1.084 54.989 56.048 0.042 0.000 1.131 406 H CB 2.755 32.536 29.762 0.032 0.000 1.849 406 H HN 0.091 nan 8.280 nan 0.000 0.555 407 L N 1.533 122.888 121.223 0.219 0.000 2.281 407 L HA 0.278 4.617 4.340 -0.001 0.000 0.285 407 L C -0.532 176.469 176.870 0.218 0.000 1.074 407 L CA -0.125 54.839 54.840 0.205 0.000 0.817 407 L CB 0.568 42.742 42.059 0.192 0.000 1.168 407 L HN 0.396 nan 8.230 nan 0.000 0.434 408 S N 6.537 122.347 115.700 0.183 0.000 2.462 408 S HA 0.555 5.025 4.470 -0.001 0.000 0.294 408 S C -0.637 173.924 174.600 -0.065 0.000 1.144 408 S CA -0.536 57.676 58.200 0.021 0.000 1.088 408 S CB 1.371 64.609 63.200 0.064 0.000 1.009 408 S HN 0.622 nan 8.310 nan 0.000 0.484 409 L N 4.303 125.269 121.223 -0.428 0.000 2.381 409 L HA 0.671 5.010 4.340 -0.001 0.000 0.274 409 L C -1.891 174.634 176.870 -0.577 0.000 0.988 409 L CA -0.666 53.952 54.840 -0.370 0.000 0.824 409 L CB 0.784 42.506 42.059 -0.562 0.000 1.263 409 L HN 0.583 nan 8.230 nan 0.000 0.410 410 F N 3.523 123.554 119.950 0.135 0.000 2.579 410 F HA 0.473 4.999 4.527 -0.000 0.000 0.324 410 F C -0.441 175.504 175.800 0.241 0.000 1.058 410 F CA -0.656 57.447 58.000 0.171 0.000 0.944 410 F CB 1.765 40.840 39.000 0.126 0.000 1.245 410 F HN 0.252 nan 8.300 nan 0.000 0.477 411 F N 1.665 121.814 119.950 0.333 0.000 2.422 411 F HA 0.788 5.314 4.527 -0.001 0.000 0.333 411 F C -1.117 174.736 175.800 0.088 0.000 1.095 411 F CA -1.058 57.083 58.000 0.236 0.000 1.038 411 F CB 1.219 40.468 39.000 0.415 0.000 1.156 411 F HN 0.129 nan 8.300 nan 0.000 0.483 412 V N 6.077 125.529 119.914 -0.771 0.000 2.577 412 V HA 0.350 4.470 4.120 -0.001 0.000 0.303 412 V C -0.872 174.640 176.094 -0.970 0.000 1.042 412 V CA -0.973 60.935 62.300 -0.653 0.000 0.872 412 V CB 1.585 33.230 31.823 -0.296 0.000 0.998 412 V HN 0.606 nan 8.190 nan 0.000 0.423 413 V N 6.384 125.861 119.914 -0.729 0.000 2.406 413 V HA 0.432 4.551 4.120 -0.001 0.000 0.272 413 V C 0.246 176.128 176.094 -0.353 0.000 1.043 413 V CA -0.014 61.948 62.300 -0.563 0.000 0.915 413 V CB 1.128 32.751 31.823 -0.333 0.000 0.988 413 V HN 0.812 nan 8.190 nan 0.000 0.466 414 M N 3.839 123.249 119.600 -0.317 0.000 2.654 414 M HA 0.475 4.954 4.480 -0.001 0.000 0.310 414 M C 0.052 176.283 176.300 -0.115 0.000 1.211 414 M CA -0.716 54.438 55.300 -0.243 0.000 0.947 414 M CB 1.502 33.918 32.600 -0.308 0.000 1.647 414 M HN 0.419 nan 8.290 nan 0.000 0.481 415 K N 1.223 121.556 120.400 -0.112 0.000 2.363 415 K HA 0.290 4.610 4.320 -0.001 0.000 0.289 415 K C -0.263 176.340 176.600 0.005 0.000 1.063 415 K CA -0.108 56.145 56.287 -0.057 0.000 0.967 415 K CB 0.191 32.640 32.500 -0.085 0.000 0.987 415 K HN 0.828 nan 8.250 nan 0.000 0.473 416 G N 3.784 112.643 108.800 0.099 0.000 2.437 416 G HA2 0.257 4.217 3.960 -0.001 0.000 0.319 416 G HA3 0.257 4.217 3.960 -0.001 0.000 0.319 416 G C -1.585 173.402 174.900 0.144 0.000 1.158 416 G CA -1.346 43.849 45.100 0.158 0.000 0.899 416 G HN 0.545 nan 8.290 nan 0.000 0.502 417 P HA -0.057 nan 4.420 nan 0.000 0.223 417 P C 0.415 177.785 177.300 0.117 0.000 1.151 417 P CA 0.772 63.942 63.100 0.116 0.000 0.787 417 P CB 0.478 32.248 31.700 0.118 0.000 0.788 418 N N -0.202 118.587 118.700 0.149 0.000 2.234 418 N HA 0.015 4.755 4.740 -0.001 0.000 0.227 418 N C 0.528 176.125 175.510 0.146 0.000 1.151 418 N CA -0.128 52.998 53.050 0.127 0.000 0.865 418 N CB 0.110 38.682 38.487 0.142 0.000 1.066 418 N HN -0.022 nan 8.380 nan 0.000 0.515 419 D N 1.817 122.343 120.400 0.210 0.000 2.190 419 D HA -0.136 4.504 4.640 -0.001 0.000 0.200 419 D C 1.811 178.336 176.300 0.375 0.000 0.992 419 D CA 0.823 55.053 54.000 0.382 0.000 0.854 419 D CB 0.036 41.015 40.800 0.298 0.000 0.936 419 D HN 0.296 nan 8.370 nan 0.000 0.462 420 A N -0.044 122.891 122.820 0.192 0.000 2.067 420 A HA -0.060 4.260 4.320 -0.001 0.000 0.219 420 A C 2.101 179.768 177.584 0.138 0.000 1.158 420 A CA 0.691 52.818 52.037 0.151 0.000 0.661 420 A CB -0.407 18.639 19.000 0.076 0.000 0.801 420 A HN 0.269 nan 8.150 nan 0.000 0.452 421 L N -0.933 120.353 121.223 0.104 0.000 2.585 421 L HA 0.179 4.518 4.340 -0.001 0.000 0.226 421 L C -0.318 176.552 176.870 -0.001 0.000 1.113 421 L CA -0.394 54.470 54.840 0.040 0.000 0.876 421 L CB -0.121 41.939 42.059 0.002 0.000 1.072 421 L HN 0.180 nan 8.230 nan 0.000 0.468 422 L N 0.164 121.390 121.223 0.005 0.000 2.375 422 L HA 0.504 4.844 4.340 -0.001 0.000 0.268 422 L C 0.819 177.544 176.870 -0.241 0.000 1.058 422 L CA -0.023 54.668 54.840 -0.247 0.000 0.803 422 L CB 0.562 42.238 42.059 -0.638 0.000 1.212 422 L HN -0.014 nan 8.230 nan 0.000 0.451 423 R N 0.600 120.914 120.500 -0.310 0.000 2.390 423 R HA 0.533 4.872 4.340 -0.001 0.000 0.291 423 R C -1.407 174.677 176.300 -0.359 0.000 1.070 423 R CA -0.332 55.669 56.100 -0.164 0.000 1.014 423 R CB -0.138 30.123 30.300 -0.065 0.000 1.007 423 R HN 0.629 nan 8.270 nan 0.000 0.466 424 W N 2.060 123.472 121.300 0.187 0.000 2.864 424 W HA 0.581 5.241 4.660 -0.000 0.000 0.343 424 W C -1.570 175.036 176.519 0.144 0.000 1.109 424 W CA -1.758 55.713 57.345 0.210 0.000 1.192 424 W CB 1.582 31.157 29.460 0.192 0.000 1.426 424 W HN 0.670 nan 8.180 nan 0.000 0.529 425 P HA 0.172 nan 4.420 nan 0.000 0.274 425 P C -0.896 176.603 177.300 0.332 0.000 1.246 425 P CA -0.365 63.041 63.100 0.510 0.000 0.795 425 P CB 0.831 32.764 31.700 0.388 0.000 1.006 426 F N 2.025 122.137 119.950 0.270 0.000 2.602 426 F HA 0.050 4.577 4.527 -0.001 0.000 0.385 426 F C 0.758 176.516 175.800 -0.070 0.000 1.063 426 F CA 0.437 58.382 58.000 -0.092 0.000 1.233 426 F CB 0.048 39.109 39.000 0.101 0.000 1.067 426 F HN 0.304 nan 8.300 nan 0.000 0.564 427 N N 3.929 122.218 118.700 -0.684 0.000 2.588 427 N HA 0.103 4.842 4.740 -0.001 0.000 0.298 427 N C -1.546 173.606 175.510 -0.596 0.000 1.718 427 N CA -0.321 52.442 53.050 -0.477 0.000 0.888 427 N CB 0.114 38.455 38.487 -0.243 0.000 1.389 427 N HN 0.481 nan 8.380 nan 0.000 0.491 428 Q N 0.385 119.593 119.800 -0.988 0.000 2.245 428 Q HA 0.235 4.575 4.340 -0.001 0.000 0.256 428 Q C -0.316 175.465 176.000 -0.365 0.000 0.942 428 Q CA -0.436 54.987 55.803 -0.633 0.000 0.896 428 Q CB 2.033 30.350 28.738 -0.702 0.000 1.272 428 Q HN 0.245 nan 8.270 nan 0.000 0.442 429 K N 1.055 121.295 120.400 -0.266 0.000 2.382 429 K HA 0.270 4.590 4.320 -0.001 0.000 0.275 429 K C -0.889 175.506 176.600 -0.342 0.000 1.009 429 K CA -0.140 55.988 56.287 -0.264 0.000 0.970 429 K CB 0.572 32.962 32.500 -0.184 0.000 0.934 429 K HN 0.319 nan 8.250 nan 0.000 0.479 430 V N 3.327 122.877 119.914 -0.606 0.000 2.487 430 V HA 0.249 4.368 4.120 -0.001 0.000 0.298 430 V C -0.580 175.167 176.094 -0.579 0.000 1.028 430 V CA -0.789 61.088 62.300 -0.706 0.000 0.860 430 V CB 2.004 33.081 31.823 -1.244 0.000 0.991 430 V HN 0.863 nan 8.190 nan 0.000 0.427 431 T N 6.519 120.910 114.554 -0.273 0.000 2.797 431 T HA 0.705 5.055 4.350 -0.001 0.000 0.279 431 T C -0.520 174.164 174.700 -0.027 0.000 0.991 431 T CA -0.300 61.729 62.100 -0.118 0.000 0.979 431 T CB 0.912 69.751 68.868 -0.048 0.000 0.943 431 T HN 0.353 nan 8.240 nan 0.000 0.444 432 L N 3.968 125.228 121.223 0.062 0.000 2.365 432 L HA 0.719 5.058 4.340 -0.001 0.000 0.273 432 L C -0.453 176.590 176.870 0.287 0.000 1.000 432 L CA -0.810 54.088 54.840 0.097 0.000 0.819 432 L CB 1.772 43.808 42.059 -0.039 0.000 1.284 432 L HN 0.459 nan 8.230 nan 0.000 0.418 433 M N 3.965 123.726 119.600 0.267 0.000 2.484 433 M HA 0.442 4.921 4.480 -0.001 0.000 0.289 433 M C -1.536 174.982 176.300 0.363 0.000 1.206 433 M CA -0.645 54.883 55.300 0.379 0.000 0.892 433 M CB 3.160 35.851 32.600 0.151 0.000 1.712 433 M HN 0.303 nan 8.290 nan 0.000 0.462 434 L N 3.559 125.024 121.223 0.404 0.000 2.298 434 L HA 0.593 4.933 4.340 -0.001 0.000 0.284 434 L C -1.469 175.587 176.870 0.310 0.000 1.013 434 L CA -0.252 54.773 54.840 0.308 0.000 0.824 434 L CB 0.930 43.118 42.059 0.215 0.000 1.221 434 L HN 0.647 nan 8.230 nan 0.000 0.418 435 L N 3.882 125.265 121.223 0.266 0.000 2.367 435 L HA 0.276 4.616 4.340 -0.001 0.000 0.275 435 L C -0.066 177.072 176.870 0.446 0.000 1.129 435 L CA -0.421 54.583 54.840 0.273 0.000 0.839 435 L CB 0.732 42.805 42.059 0.023 0.000 1.133 435 L HN 0.622 nan 8.230 nan 0.000 0.453 436 D N 2.646 123.381 120.400 0.559 0.000 2.317 436 D HA 0.041 4.680 4.640 -0.001 0.000 0.252 436 D C 0.445 176.744 176.300 -0.001 0.000 1.174 436 D CA -0.016 53.968 54.000 -0.027 0.000 0.866 436 D CB 1.038 41.669 40.800 -0.282 0.000 1.127 436 D HN 0.433 nan 8.370 nan 0.000 0.467 437 Q N 2.700 122.459 119.800 -0.070 0.000 2.387 437 Q HA 0.047 4.387 4.340 -0.001 0.000 0.211 437 Q C -0.045 175.905 176.000 -0.083 0.000 0.952 437 Q CA 0.269 56.044 55.803 -0.047 0.000 0.957 437 Q CB 0.030 28.766 28.738 -0.003 0.000 1.002 437 Q HN 0.437 nan 8.270 nan 0.000 0.502 438 N N -0.365 118.261 118.700 -0.124 0.000 2.194 438 N HA 0.070 4.809 4.740 -0.001 0.000 0.231 438 N C -0.710 174.719 175.510 -0.136 0.000 1.247 438 N CA -0.143 52.833 53.050 -0.123 0.000 0.884 438 N CB 0.716 39.116 38.487 -0.145 0.000 1.146 438 N HN 0.039 nan 8.380 nan 0.000 0.516 439 N N -0.497 118.120 118.700 -0.138 0.000 2.661 439 N HA -0.309 4.431 4.740 -0.001 0.000 0.249 439 N C 1.351 176.684 175.510 -0.295 0.000 1.142 439 N CA 1.212 54.142 53.050 -0.200 0.000 0.727 439 N CB -0.666 37.782 38.487 -0.066 0.000 1.099 439 N HN 0.520 nan 8.380 nan 0.000 0.558 440 R N -0.385 119.943 120.500 -0.286 0.000 2.051 440 R HA 0.465 4.804 4.340 -0.001 0.000 0.225 440 R C 1.193 177.339 176.300 -0.255 0.000 1.155 440 R CA 1.905 57.871 56.100 -0.224 0.000 0.945 440 R CB -0.935 29.258 30.300 -0.178 0.000 0.840 440 R HN 0.588 nan 8.270 nan 0.000 0.432 441 E N 1.882 121.913 120.200 -0.282 0.000 2.432 441 E HA 0.481 4.831 4.350 -0.001 0.000 0.272 441 E C -1.319 175.246 176.600 -0.059 0.000 0.937 441 E CA -0.750 55.547 56.400 -0.171 0.000 0.812 441 E CB 0.035 29.703 29.700 -0.053 0.000 1.377 441 E HN 0.615 nan 8.360 nan 0.000 0.399 442 H N 0.182 119.309 119.070 0.095 0.000 2.629 442 H HA 0.407 4.962 4.556 -0.001 0.000 0.357 442 H C 0.426 175.824 175.328 0.117 0.000 1.121 442 H CA -0.607 55.538 56.048 0.162 0.000 1.406 442 H CB 1.660 31.485 29.762 0.105 0.000 1.456 442 H HN 0.364 nan 8.280 nan 0.000 0.579 443 V N 4.616 124.658 119.914 0.214 0.000 2.461 443 V HA 0.211 4.330 4.120 -0.001 0.000 0.275 443 V C 0.635 176.716 176.094 -0.021 0.000 1.047 443 V CA -0.159 62.096 62.300 -0.075 0.000 0.955 443 V CB 0.791 32.386 31.823 -0.381 0.000 0.988 443 V HN 0.565 nan 8.190 nan 0.000 0.471 444 I N 3.672 124.212 120.570 -0.051 0.000 2.802 444 I HA 0.694 4.863 4.170 -0.001 0.000 0.298 444 I C -1.791 174.378 176.117 0.087 0.000 1.176 444 I CA -0.262 61.093 61.300 0.090 0.000 1.025 444 I CB 2.456 40.520 38.000 0.107 0.000 1.243 444 I HN 0.683 nan 8.210 nan 0.000 0.424 445 D N 4.607 125.150 120.400 0.238 0.000 2.609 445 D HA 0.840 5.479 4.640 -0.001 0.000 0.239 445 D C -1.796 174.617 176.300 0.188 0.000 1.229 445 D CA -0.131 54.002 54.000 0.221 0.000 0.808 445 D CB 2.591 43.589 40.800 0.329 0.000 1.448 445 D HN 0.842 nan 8.370 nan 0.000 0.433 446 A N 0.699 123.603 122.820 0.139 0.000 2.606 446 A HA 0.825 5.145 4.320 -0.001 0.000 0.293 446 A C -1.731 175.915 177.584 0.103 0.000 1.082 446 A CA -0.718 51.330 52.037 0.018 0.000 0.685 446 A CB 1.090 20.069 19.000 -0.034 0.000 1.284 446 A HN 0.667 nan 8.150 nan 0.000 0.408 447 F N -1.192 118.762 119.950 0.006 0.000 2.693 447 F HA 0.813 5.340 4.527 -0.000 0.000 0.309 447 F C -0.793 174.973 175.800 -0.057 0.000 1.129 447 F CA -1.015 56.980 58.000 -0.007 0.000 0.948 447 F CB 1.221 40.239 39.000 0.029 0.000 1.315 447 F HN 0.588 nan 8.300 nan 0.000 0.447 448 R N 1.655 122.290 120.500 0.224 0.000 2.407 448 R HA 0.551 4.891 4.340 -0.001 0.000 0.303 448 R C -2.667 173.701 176.300 0.113 0.000 0.981 448 R CA -1.727 54.410 56.100 0.061 0.000 0.905 448 R CB 1.531 31.819 30.300 -0.019 0.000 1.099 448 R HN 0.401 nan 8.270 nan 0.000 0.459 449 P HA -0.101 nan 4.420 nan 0.000 0.266 449 P C -0.795 176.238 177.300 -0.446 0.000 1.193 449 P CA 0.101 62.785 63.100 -0.694 0.000 0.770 449 P CB 0.460 31.512 31.700 -1.080 0.000 0.836 450 D N 2.464 122.634 120.400 -0.383 0.000 2.453 450 D HA 0.019 4.659 4.640 -0.001 0.000 0.223 450 D C 0.970 177.290 176.300 0.033 0.000 1.183 450 D CA -0.108 53.865 54.000 -0.046 0.000 0.933 450 D CB -0.009 40.851 40.800 0.100 0.000 1.038 450 D HN -0.074 nan 8.370 nan 0.000 0.513 451 V N 3.142 123.052 119.914 -0.006 0.000 2.527 451 V HA -0.274 3.845 4.120 -0.001 0.000 0.255 451 V C 2.357 178.534 176.094 0.138 0.000 1.081 451 V CA 2.391 64.735 62.300 0.072 0.000 1.092 451 V CB -1.066 30.779 31.823 0.037 0.000 0.673 451 V HN 0.802 nan 8.190 nan 0.000 0.470 452 T N -3.727 110.896 114.554 0.116 0.000 3.129 452 T HA 0.087 4.436 4.350 -0.001 0.000 0.251 452 T C 0.902 175.683 174.700 0.134 0.000 1.117 452 T CA 0.625 62.791 62.100 0.110 0.000 1.034 452 T CB 0.102 69.014 68.868 0.074 0.000 0.968 452 T HN 0.326 nan 8.240 nan 0.000 0.526 453 S N 0.711 116.534 115.700 0.205 0.000 2.562 453 S HA 0.376 4.846 4.470 -0.001 0.000 0.275 453 S C 1.497 176.210 174.600 0.188 0.000 1.281 453 S CA -0.264 58.062 58.200 0.210 0.000 1.045 453 S CB 1.246 64.629 63.200 0.305 0.000 0.962 453 S HN 0.345 nan 8.310 nan 0.000 0.503 454 S N 3.342 119.093 115.700 0.085 0.000 2.419 454 S HA -0.090 4.380 4.470 -0.001 0.000 0.235 454 S C 1.844 176.426 174.600 -0.029 0.000 1.019 454 S CA 1.874 60.090 58.200 0.028 0.000 0.982 454 S CB -0.516 62.678 63.200 -0.011 0.000 0.789 454 S HN 0.753 nan 8.310 nan 0.000 0.490 455 S N 0.251 115.890 115.700 -0.101 0.000 2.442 455 S HA 0.039 4.508 4.470 -0.001 0.000 0.236 455 S C 0.716 174.980 174.600 -0.559 0.000 1.007 455 S CA 0.992 58.955 58.200 -0.395 0.000 0.965 455 S CB -0.319 62.512 63.200 -0.614 0.000 0.773 455 S HN 0.699 nan 8.310 nan 0.000 0.504 456 F N 0.842 120.887 119.950 0.158 0.000 2.654 456 F HA 0.345 4.871 4.527 -0.001 0.000 0.303 456 F C 0.801 176.811 175.800 0.350 0.000 1.099 456 F CA -0.554 57.612 58.000 0.277 0.000 1.270 456 F CB 0.207 39.409 39.000 0.336 0.000 1.024 456 F HN -0.047 nan 8.300 nan 0.000 0.548 457 Q N 0.886 120.862 119.800 0.293 0.000 2.256 457 Q HA 0.227 4.566 4.340 -0.001 0.000 0.232 457 Q C 0.353 176.328 176.000 -0.042 0.000 0.965 457 Q CA -0.697 55.233 55.803 0.212 0.000 0.908 457 Q CB 0.838 29.622 28.738 0.076 0.000 1.209 457 Q HN 0.258 nan 8.270 nan 0.000 0.489 458 R N 1.589 121.839 120.500 -0.417 0.000 2.502 458 R HA 0.066 4.405 4.340 -0.001 0.000 0.292 458 R C -2.099 173.809 176.300 -0.653 0.000 0.998 458 R CA -0.968 54.337 56.100 -1.326 0.000 1.056 458 R CB -0.137 29.313 30.300 -1.418 0.000 0.939 458 R HN 0.241 nan 8.270 nan 0.000 0.411 459 P HA -0.058 nan 4.420 nan 0.000 0.267 459 P C -0.204 176.951 177.300 -0.242 0.000 1.205 459 P CA -0.089 62.830 63.100 -0.302 0.000 0.765 459 P CB 1.046 32.609 31.700 -0.229 0.000 0.828 460 V N 2.632 122.439 119.914 -0.178 0.000 3.085 460 V HA 0.051 4.170 4.120 -0.001 0.000 0.245 460 V C 0.853 176.878 176.094 -0.114 0.000 1.114 460 V CA 1.096 63.315 62.300 -0.136 0.000 1.108 460 V CB -0.526 31.231 31.823 -0.110 0.000 0.798 460 V HN 0.516 nan 8.190 nan 0.000 0.471 461 N N 0.168 118.796 118.700 -0.119 0.000 2.530 461 N HA 0.159 4.899 4.740 -0.001 0.000 0.283 461 N C 0.499 175.933 175.510 -0.126 0.000 1.238 461 N CA -0.425 52.559 53.050 -0.110 0.000 0.971 461 N CB 0.844 39.269 38.487 -0.104 0.000 1.195 461 N HN -0.067 nan 8.380 nan 0.000 0.583 462 D N 0.015 120.337 120.400 -0.129 0.000 2.182 462 D HA -0.039 4.600 4.640 -0.001 0.000 0.201 462 D C -0.268 175.921 176.300 -0.186 0.000 0.986 462 D CA 1.671 55.581 54.000 -0.150 0.000 0.847 462 D CB 0.327 41.030 40.800 -0.161 0.000 0.942 462 D HN 0.354 nan 8.370 nan 0.000 0.467 463 M N -0.497 118.989 119.600 -0.190 0.000 2.470 463 M HA 0.269 4.748 4.480 -0.001 0.000 0.285 463 M C -0.718 175.477 176.300 -0.175 0.000 1.213 463 M CA -0.950 54.224 55.300 -0.210 0.000 0.901 463 M CB 2.303 34.752 32.600 -0.252 0.000 1.718 463 M HN -0.338 nan 8.290 nan 0.000 0.469 464 N N 0.939 119.524 118.700 -0.192 0.000 2.413 464 N HA 0.540 5.279 4.740 -0.001 0.000 0.266 464 N C -0.651 174.761 175.510 -0.163 0.000 1.238 464 N CA -0.376 52.568 53.050 -0.178 0.000 0.972 464 N CB 0.747 39.107 38.487 -0.212 0.000 1.210 464 N HN 0.568 nan 8.380 nan 0.000 0.547 465 I N 1.111 121.590 120.570 -0.152 0.000 2.618 465 I HA 0.027 4.196 4.170 -0.001 0.000 0.284 465 I C 0.951 176.963 176.117 -0.174 0.000 1.146 465 I CA -0.284 60.934 61.300 -0.137 0.000 1.425 465 I CB 0.330 38.256 38.000 -0.124 0.000 1.383 465 I HN 0.429 nan 8.210 nan 0.000 0.562 466 A N 5.380 128.109 122.820 -0.151 0.000 2.445 466 A HA 0.401 4.720 4.320 -0.001 0.000 0.242 466 A C 0.143 177.668 177.584 -0.099 0.000 1.075 466 A CA 0.060 52.026 52.037 -0.118 0.000 0.777 466 A CB 0.565 19.509 19.000 -0.095 0.000 1.013 466 A HN 0.665 nan 8.150 nan 0.000 0.493 467 S N 0.336 116.095 115.700 0.098 0.000 2.540 467 S HA 0.806 5.275 4.470 -0.001 0.000 0.275 467 S C 0.119 174.911 174.600 0.321 0.000 1.123 467 S CA 0.455 58.764 58.200 0.182 0.000 0.907 467 S CB 1.404 64.615 63.200 0.019 0.000 1.081 467 S HN 2.233 nan 8.310 nan 0.000 0.476 468 G N 1.760 110.701 108.800 0.235 0.000 2.492 468 G HA2 0.167 4.126 3.960 -0.001 0.000 0.065 468 G HA3 0.167 4.126 3.960 -0.001 0.000 0.065 468 G C -1.328 173.511 174.900 -0.101 0.000 0.956 468 G CA 0.305 45.398 45.100 -0.013 0.000 1.223 468 G HN 1.037 nan 8.290 nan 0.000 0.511 469 C N 2.494 121.630 119.300 -0.274 0.000 2.301 469 C HA 0.533 4.993 4.460 -0.001 0.000 0.313 469 C C -1.300 173.480 174.990 -0.350 0.000 1.121 469 C CA -0.768 58.148 59.018 -0.169 0.000 1.507 469 C CB 1.171 28.985 27.740 0.123 0.000 1.975 469 C HN 0.473 nan 8.230 nan 0.000 0.425 470 P HA -0.039 nan 4.420 nan 0.000 0.218 470 P C 0.492 177.725 177.300 -0.112 0.000 1.149 470 P CA 1.240 64.263 63.100 -0.128 0.000 0.817 470 P CB 0.183 31.883 31.700 0.001 0.000 0.785 471 L N -2.427 118.731 121.223 -0.109 0.000 3.096 471 L HA 0.273 4.612 4.340 -0.001 0.000 0.247 471 L C 1.125 178.054 176.870 0.099 0.000 1.321 471 L CA -0.431 54.301 54.840 -0.181 0.000 1.044 471 L CB -0.438 41.415 42.059 -0.344 0.000 1.434 471 L HN -0.114 nan 8.230 nan 0.000 0.533 472 F N 0.891 120.834 119.950 -0.012 0.000 2.095 472 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 472 F C 0.946 176.776 175.800 0.049 0.000 1.104 472 F CA 0.693 58.698 58.000 0.008 0.000 1.232 472 F CB 0.253 39.236 39.000 -0.029 0.000 0.987 472 F HN 0.314 nan 8.300 nan 0.000 0.475 473 C N 0.950 120.312 119.300 0.104 0.000 2.752 473 C HA 0.450 4.910 4.460 -0.001 0.000 0.360 473 C C -2.730 172.211 174.990 -0.082 0.000 1.081 473 C CA -1.727 57.239 59.018 -0.086 0.000 1.272 473 C CB 0.909 28.534 27.740 -0.192 0.000 1.754 473 C HN 0.045 nan 8.230 nan 0.000 0.483 474 P HA 0.088 nan 4.420 nan 0.000 0.268 474 P C 0.769 177.925 177.300 -0.240 0.000 1.204 474 P CA 0.146 62.926 63.100 -0.533 0.000 0.768 474 P CB 0.730 32.175 31.700 -0.424 0.000 0.842 475 V N 2.497 122.303 119.914 -0.179 0.000 2.453 475 V HA -0.278 3.841 4.120 -0.001 0.000 0.252 475 V C 2.238 178.313 176.094 -0.030 0.000 1.068 475 V CA 2.742 65.015 62.300 -0.045 0.000 1.070 475 V CB -1.386 30.432 31.823 -0.009 0.000 0.664 475 V HN 0.710 nan 8.190 nan 0.000 0.461 476 S N -0.765 114.896 115.700 -0.065 0.000 2.383 476 S HA -0.208 4.261 4.470 -0.001 0.000 0.227 476 S C 2.029 176.618 174.600 -0.018 0.000 1.026 476 S CA 1.064 59.246 58.200 -0.031 0.000 0.981 476 S CB -0.312 62.863 63.200 -0.042 0.000 0.818 476 S HN 0.441 nan 8.310 nan 0.000 0.472 477 K N 1.678 122.043 120.400 -0.059 0.000 1.971 477 K HA -0.130 4.189 4.320 -0.001 0.000 0.221 477 K C 1.587 178.196 176.600 0.015 0.000 1.050 477 K CA 2.004 58.264 56.287 -0.046 0.000 0.967 477 K CB -0.750 31.658 32.500 -0.153 0.000 0.733 477 K HN 0.712 nan 8.250 nan 0.000 0.445 478 M N -2.007 117.549 119.600 -0.074 0.000 2.014 478 M HA 0.308 4.787 4.480 -0.001 0.000 0.182 478 M C 1.331 177.673 176.300 0.069 0.000 1.082 478 M CA 1.301 56.606 55.300 0.008 0.000 1.340 478 M CB -0.719 31.787 32.600 -0.156 0.000 1.026 478 M HN 0.411 nan 8.290 nan 0.000 0.680 479 E N -0.594 119.646 120.200 0.067 0.000 3.669 479 E HA -0.335 4.014 4.350 -0.001 0.000 0.355 479 E C 1.812 178.495 176.600 0.138 0.000 1.404 479 E CA 3.824 60.346 56.400 0.203 0.000 1.689 479 E CB -2.613 27.253 29.700 0.278 0.000 1.592 479 E HN 1.757 nan 8.360 nan 0.000 0.353 480 A N 0.465 123.348 122.820 0.106 0.000 2.459 480 A HA 0.047 4.367 4.320 -0.001 0.000 0.242 480 A C 2.379 180.001 177.584 0.063 0.000 1.846 480 A CA 4.767 56.847 52.037 0.072 0.000 1.011 480 A CB -1.488 17.541 19.000 0.049 0.000 0.686 480 A HN 2.291 nan 8.150 nan 0.000 0.510 481 K N -2.511 117.921 120.400 0.053 0.000 4.563 481 K HA 0.543 4.862 4.320 -0.001 0.000 0.275 481 K C 0.580 177.203 176.600 0.038 0.000 1.045 481 K CA 0.755 57.063 56.287 0.035 0.000 1.901 481 K CB -0.944 31.568 32.500 0.020 0.000 3.095 481 K HN 1.134 nan 8.250 nan 0.000 0.770 482 N N -0.862 117.849 118.700 0.018 0.000 5.925 482 N HA -0.198 4.542 4.740 -0.001 0.000 0.361 482 N C 0.148 175.601 175.510 -0.095 0.000 0.922 482 N CA 1.802 54.842 53.050 -0.017 0.000 1.177 482 N CB -0.925 37.632 38.487 0.117 0.000 0.806 482 N HN 0.955 nan 8.380 nan 0.000 0.456 483 S N -2.273 113.265 115.700 -0.270 0.000 2.651 483 S HA 0.354 4.824 4.470 -0.001 0.000 0.246 483 S C 0.233 174.625 174.600 -0.345 0.000 1.039 483 S CA -0.519 57.516 58.200 -0.275 0.000 1.013 483 S CB -0.233 62.807 63.200 -0.267 0.000 0.861 483 S HN 0.532 nan 8.310 nan 0.000 0.485 484 Y N 0.827 121.100 120.300 -0.046 0.000 2.347 484 Y HA 0.308 4.857 4.550 -0.001 0.000 0.294 484 Y C 0.895 176.720 175.900 -0.126 0.000 1.117 484 Y CA -0.063 58.004 58.100 -0.056 0.000 1.184 484 Y CB 0.291 38.708 38.460 -0.071 0.000 1.047 484 Y HN 0.188 nan 8.280 nan 0.000 0.546 485 V N 2.104 121.990 119.914 -0.047 0.000 2.370 485 V HA 0.414 4.533 4.120 -0.001 0.000 0.279 485 V C -0.350 175.701 176.094 -0.072 0.000 1.029 485 V CA -0.743 61.448 62.300 -0.181 0.000 0.870 485 V CB 1.285 32.939 31.823 -0.282 0.000 0.984 485 V HN 0.124 nan 8.190 nan 0.000 0.451 486 R N 3.488 123.961 120.500 -0.044 0.000 2.564 486 R HA 0.343 4.683 4.340 -0.001 0.000 0.284 486 R C -0.886 175.421 176.300 0.012 0.000 1.031 486 R CA -0.462 55.637 56.100 -0.002 0.000 0.904 486 R CB 1.278 31.591 30.300 0.021 0.000 1.199 486 R HN 0.774 nan 8.270 nan 0.000 0.443 487 D N 3.118 123.528 120.400 0.015 0.000 2.772 487 D HA -0.209 4.430 4.640 -0.001 0.000 0.233 487 D C -0.525 175.785 176.300 0.018 0.000 1.143 487 D CA 1.931 55.943 54.000 0.021 0.000 0.700 487 D CB -0.661 40.156 40.800 0.028 0.000 1.076 487 D HN 0.931 nan 8.370 nan 0.000 0.430 488 D N -1.807 118.609 120.400 0.027 0.000 2.723 488 D HA -0.195 4.444 4.640 -0.001 0.000 0.236 488 D C -0.556 175.767 176.300 0.038 0.000 1.138 488 D CA 1.471 55.511 54.000 0.067 0.000 0.676 488 D CB -0.854 39.988 40.800 0.069 0.000 1.069 488 D HN 0.702 nan 8.370 nan 0.000 0.430 489 A N -0.299 122.484 122.820 -0.062 0.000 2.594 489 A HA 0.773 5.093 4.320 -0.001 0.000 0.295 489 A C -0.327 177.078 177.584 -0.298 0.000 1.071 489 A CA -0.473 51.454 52.037 -0.183 0.000 0.685 489 A CB 1.318 20.172 19.000 -0.244 0.000 1.285 489 A HN 0.638 nan 8.150 nan 0.000 0.405 490 I N -2.490 117.831 120.570 -0.415 0.000 3.042 490 I HA 0.921 5.091 4.170 -0.001 0.000 0.310 490 I C -1.614 174.240 176.117 -0.437 0.000 1.117 490 I CA -1.112 59.993 61.300 -0.324 0.000 1.003 490 I CB 2.220 40.010 38.000 -0.350 0.000 1.228 490 I HN 0.419 nan 8.210 nan 0.000 0.443 491 F N 3.994 123.894 119.950 -0.083 0.000 2.518 491 F HA 0.592 5.118 4.527 -0.001 0.000 0.323 491 F C -0.333 175.456 175.800 -0.018 0.000 1.129 491 F CA -0.698 57.265 58.000 -0.062 0.000 0.920 491 F CB 1.872 40.846 39.000 -0.043 0.000 1.160 491 F HN 0.166 nan 8.300 nan 0.000 0.440 492 I N 3.272 123.939 120.570 0.161 0.000 2.412 492 I HA 0.387 4.556 4.170 -0.001 0.000 0.296 492 I C -0.377 175.863 176.117 0.206 0.000 0.987 492 I CA -0.784 60.629 61.300 0.188 0.000 1.180 492 I CB 1.840 39.978 38.000 0.230 0.000 1.340 492 I HN 0.586 nan 8.210 nan 0.000 0.455 493 K N 4.488 124.976 120.400 0.147 0.000 2.378 493 K HA 0.821 5.140 4.320 -0.001 0.000 0.252 493 K C -1.398 175.258 176.600 0.092 0.000 0.931 493 K CA -0.514 55.822 56.287 0.082 0.000 0.794 493 K CB 2.398 34.899 32.500 0.002 0.000 1.181 493 K HN 0.752 nan 8.250 nan 0.000 0.425 494 A N 4.791 127.652 122.820 0.067 0.000 2.371 494 A HA 0.677 4.996 4.320 -0.001 0.000 0.311 494 A C -1.066 176.540 177.584 0.036 0.000 1.068 494 A CA -0.836 51.247 52.037 0.077 0.000 0.744 494 A CB 0.675 19.772 19.000 0.162 0.000 1.239 494 A HN 0.709 nan 8.150 nan 0.000 0.435 495 I N 2.742 123.339 120.570 0.046 0.000 2.439 495 I HA 0.304 4.474 4.170 -0.001 0.000 0.283 495 I C -0.883 175.260 176.117 0.043 0.000 1.023 495 I CA -0.806 60.522 61.300 0.046 0.000 1.100 495 I CB 1.998 40.007 38.000 0.014 0.000 1.238 495 I HN 0.297 nan 8.210 nan 0.000 0.445 496 V N 5.084 125.074 119.914 0.127 0.000 2.364 496 V HA 0.143 4.263 4.120 -0.001 0.000 0.272 496 V C 0.335 176.462 176.094 0.055 0.000 1.036 496 V CA -0.539 61.822 62.300 0.102 0.000 0.880 496 V CB 1.356 33.346 31.823 0.278 0.000 0.991 496 V HN 0.687 nan 8.190 nan 0.000 0.460 497 D N 4.232 124.615 120.400 -0.028 0.000 2.458 497 D HA 0.066 4.705 4.640 -0.001 0.000 0.243 497 D C 0.582 176.866 176.300 -0.026 0.000 1.146 497 D CA 0.066 54.046 54.000 -0.034 0.000 0.877 497 D CB 1.303 42.057 40.800 -0.076 0.000 1.176 497 D HN 0.501 nan 8.370 nan 0.000 0.461 498 L N 2.937 124.162 121.223 0.003 0.000 2.700 498 L HA 0.082 4.422 4.340 -0.001 0.000 0.234 498 L C 0.895 177.760 176.870 -0.008 0.000 1.156 498 L CA -0.183 54.667 54.840 0.017 0.000 0.946 498 L CB -0.015 42.077 42.059 0.055 0.000 1.216 498 L HN 0.262 nan 8.230 nan 0.000 0.493 499 T N 1.368 115.903 114.554 -0.033 0.000 2.778 499 T HA 0.228 4.578 4.350 -0.001 0.000 0.282 499 T C 1.252 175.925 174.700 -0.045 0.000 0.983 499 T CA 1.222 63.301 62.100 -0.036 0.000 1.193 499 T CB 0.645 69.485 68.868 -0.048 0.000 0.938 499 T HN 0.666 nan 8.240 nan 0.000 0.523 500 G N 2.744 111.527 108.800 -0.028 0.000 2.213 500 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.226 500 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.226 500 G C 0.046 174.938 174.900 -0.014 0.000 0.992 500 G CA -0.271 44.812 45.100 -0.028 0.000 0.632 500 G HN 0.631 nan 8.290 nan 0.000 0.511 501 L N 0.000 121.225 121.223 0.003 0.000 2.949 501 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 501 L CA 0.000 54.855 54.840 0.025 0.000 0.813 501 L CB 0.000 42.096 42.059 0.062 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502