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 1wel_1_A DATA FIRST_RESID 405 DATA SEQUENCE GSSGSSGKSP SGQKRSRSRS PHEAGFCVYL KGLPFEAENK HVIDFFKKLD DATA SEQUENCE IVEDSIYIAY GPNGKATGEG FVEFRNEADY KAALCRHKQY MGNRFIQVHP DATA SEQUENCE ITKKGMLEKI DMIRKRLQSG PSSG 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 405 G HA2 0.000 nan 3.960 nan 0.000 0.244 405 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 405 G C 0.000 174.895 174.900 -0.008 0.000 0.946 405 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 406 S N 4.066 119.760 115.700 -0.010 0.000 2.416 406 S HA 0.222 4.686 4.470 -0.010 0.000 0.287 406 S C 1.346 175.939 174.600 -0.011 0.000 1.139 406 S CA -0.649 57.544 58.200 -0.011 0.000 1.058 406 S CB 1.532 64.724 63.200 -0.014 0.000 0.967 406 S HN -0.098 8.205 8.310 -0.011 0.000 0.495 407 S N 7.803 123.497 115.700 -0.009 0.000 2.374 407 S HA -0.274 4.192 4.470 -0.006 0.000 0.227 407 S C 1.033 175.625 174.600 -0.013 0.000 1.037 407 S CA 0.680 58.875 58.200 -0.008 0.000 1.024 407 S CB 0.284 63.480 63.200 -0.006 0.000 0.861 407 S HN 0.301 8.606 8.310 -0.008 0.000 0.456 408 G N 1.335 110.125 108.800 -0.016 0.000 2.581 408 G HA2 -0.234 3.713 3.960 -0.022 0.000 0.289 408 G HA3 -0.234 3.710 3.960 -0.027 0.000 0.289 408 G C -0.978 173.907 174.900 -0.026 0.000 1.303 408 G CA -0.313 44.773 45.100 -0.023 0.000 0.931 408 G HN -0.285 7.992 8.290 -0.014 0.004 0.555 409 S N -0.581 115.097 115.700 -0.036 0.000 2.564 409 S HA 0.224 4.675 4.470 -0.032 0.000 0.274 409 S C -1.303 173.258 174.600 -0.065 0.000 1.124 409 S CA -0.516 57.659 58.200 -0.041 0.000 0.869 409 S CB 1.046 64.224 63.200 -0.036 0.000 1.105 409 S HN 0.162 8.447 8.310 -0.042 0.000 0.472 410 S N 3.408 119.066 115.700 -0.071 0.000 2.685 410 S HA 0.357 4.740 4.470 -0.145 0.000 0.282 410 S C -1.193 173.343 174.600 -0.107 0.000 1.159 410 S CA -0.602 57.528 58.200 -0.117 0.000 0.833 410 S CB 1.186 64.307 63.200 -0.130 0.000 1.151 410 S HN 0.140 8.419 8.310 -0.052 0.000 0.485 411 G N -0.650 108.059 108.800 -0.153 0.000 2.441 411 G HA2 0.262 4.172 3.960 -0.082 0.000 0.334 411 G HA3 0.262 4.152 3.960 -0.117 0.000 0.334 411 G C -1.486 173.342 174.900 -0.120 0.000 1.161 411 G CA -0.483 44.548 45.100 -0.115 0.000 0.935 411 G HN 0.108 8.255 8.290 -0.238 0.000 0.488 412 K N 0.369 120.705 120.400 -0.106 0.000 2.483 412 K HA 0.268 4.433 4.320 -0.258 0.000 0.256 412 K C -0.848 175.676 176.600 -0.128 0.000 0.961 412 K CA -0.519 55.683 56.287 -0.143 0.000 0.873 412 K CB 1.437 33.906 32.500 -0.052 0.000 1.107 412 K HN 0.165 8.370 8.250 -0.075 0.000 0.432 413 S N 4.456 120.019 115.700 -0.229 0.000 2.252 413 S HA 0.365 4.825 4.470 -0.016 0.000 0.187 413 S C -1.978 172.673 174.600 0.085 0.000 1.587 413 S CA -2.363 55.801 58.200 -0.060 0.000 1.215 413 S CB 0.109 63.292 63.200 -0.029 0.000 1.085 413 S HN 0.405 8.391 8.310 -0.540 0.000 0.466 414 P HA 0.267 4.838 4.420 0.252 0.000 0.272 414 P C -1.875 175.492 177.300 0.112 0.000 1.230 414 P CA -0.379 62.816 63.100 0.158 0.000 0.788 414 P CB 0.991 32.759 31.700 0.114 0.000 0.949 415 S N 0.330 116.084 115.700 0.090 0.000 2.547 415 S HA 0.019 4.515 4.470 0.043 0.000 0.270 415 S C 0.529 175.136 174.600 0.011 0.000 1.150 415 S CA -0.014 58.212 58.200 0.043 0.000 0.850 415 S CB 2.624 65.841 63.200 0.029 0.000 1.118 415 S HN -0.248 8.124 8.310 0.102 0.000 0.461 416 G N 3.067 111.869 108.800 0.004 0.000 2.498 416 G HA2 -0.289 3.670 3.960 -0.003 0.000 0.229 416 G HA3 -0.289 3.654 3.960 -0.028 0.000 0.229 416 G C -0.939 173.961 174.900 0.000 0.000 1.156 416 G CA 0.587 45.682 45.100 -0.008 0.000 0.680 416 G HN 0.424 8.721 8.290 0.012 0.000 0.512 417 Q N 0.098 119.903 119.800 0.009 0.000 2.378 417 Q HA -0.408 3.946 4.340 0.024 0.000 0.296 417 Q C -1.263 174.740 176.000 0.004 0.000 1.209 417 Q CA 1.269 57.081 55.803 0.015 0.000 0.910 417 Q CB -2.289 26.462 28.738 0.022 0.000 1.240 417 Q HN 0.044 8.220 8.270 0.016 0.103 0.499 418 K N -0.499 119.892 120.400 -0.014 0.000 2.435 418 K HA 0.217 4.535 4.320 -0.003 0.000 0.251 418 K C -0.998 175.579 176.600 -0.039 0.000 0.954 418 K CA -0.679 55.600 56.287 -0.014 0.000 0.820 418 K CB 2.439 34.937 32.500 -0.003 0.000 1.292 418 K HN 0.149 8.362 8.250 -0.030 0.019 0.436 419 R N 0.531 121.019 120.500 -0.020 0.000 2.888 419 R HA 0.342 4.644 4.340 -0.063 0.000 0.266 419 R C -1.024 175.276 176.300 -0.000 0.000 1.020 419 R CA -0.848 55.238 56.100 -0.023 0.000 0.963 419 R CB 1.137 31.435 30.300 -0.003 0.000 1.197 419 R HN 0.008 8.275 8.270 -0.006 0.000 0.481 420 S N 1.311 117.018 115.700 0.012 0.000 2.542 420 S HA 0.327 4.806 4.470 0.015 0.000 0.293 420 S C -0.017 174.597 174.600 0.022 0.000 1.089 420 S CA -0.263 57.950 58.200 0.023 0.000 0.961 420 S CB 2.024 65.249 63.200 0.042 0.000 1.062 420 S HN 0.107 8.424 8.310 0.011 0.000 0.483 421 R N 1.641 122.148 120.500 0.011 0.000 2.950 421 R HA 0.270 4.615 4.340 0.010 0.000 0.253 421 R C -0.616 175.679 176.300 -0.009 0.000 1.168 421 R CA -0.801 55.301 56.100 0.004 0.000 1.014 421 R CB 1.130 31.431 30.300 0.001 0.000 1.228 421 R HN 0.069 8.343 8.270 0.007 0.000 0.487 422 S N 0.085 115.770 115.700 -0.024 0.000 2.519 422 S HA 0.325 4.771 4.470 -0.041 0.000 0.309 422 S C 0.129 174.702 174.600 -0.045 0.000 1.100 422 S CA -0.576 57.593 58.200 -0.051 0.000 1.059 422 S CB 2.398 65.539 63.200 -0.098 0.000 1.008 422 S HN 0.051 8.348 8.310 -0.020 0.000 0.478 423 R N 5.008 125.488 120.500 -0.034 0.000 2.055 423 R HA -0.034 4.295 4.340 -0.018 0.000 0.228 423 R C -0.363 175.918 176.300 -0.031 0.000 1.143 423 R CA 1.380 57.467 56.100 -0.021 0.000 0.945 423 R CB 0.446 30.744 30.300 -0.004 0.000 0.841 423 R HN 0.516 8.771 8.270 -0.025 0.000 0.429 424 S N -2.940 112.737 115.700 -0.039 0.000 2.536 424 S HA 0.277 4.720 4.470 -0.044 0.000 0.287 424 S C -2.531 171.994 174.600 -0.125 0.000 1.101 424 S CA -2.292 55.881 58.200 -0.045 0.000 0.950 424 S CB 1.815 65.015 63.200 0.001 0.000 1.056 424 S HN -0.394 7.898 8.310 -0.029 0.000 0.481 425 P HA 0.112 4.374 4.420 -0.264 0.000 0.269 425 P C -1.744 175.493 177.300 -0.105 0.000 1.252 425 P CA 0.224 63.226 63.100 -0.164 0.000 0.780 425 P CB 0.110 31.759 31.700 -0.086 0.000 0.829 426 H N 1.188 120.230 119.070 -0.047 0.000 2.865 426 H HA 0.240 4.766 4.556 -0.051 0.000 0.372 426 H C -1.193 174.090 175.328 -0.074 0.000 1.173 426 H CA -2.024 53.990 56.048 -0.057 0.000 1.147 426 H CB 1.011 30.737 29.762 -0.059 0.000 1.805 426 H HN 0.226 8.105 8.280 -0.668 0.000 0.553 427 E N 0.383 120.678 120.200 0.158 0.000 2.415 427 E HA 0.009 4.359 4.350 -0.001 0.000 0.262 427 E C -2.100 174.540 176.600 0.068 0.000 1.038 427 E CA 0.164 56.592 56.400 0.046 0.000 0.921 427 E CB 0.579 30.265 29.700 -0.024 0.000 0.950 427 E HN 0.428 8.857 8.360 0.114 0.000 0.438 428 A N 1.102 123.884 122.820 -0.063 0.000 2.583 428 A HA 0.222 4.467 4.320 -0.125 0.000 0.298 428 A C -1.508 175.888 177.584 -0.314 0.000 1.055 428 A CA -0.390 51.573 52.037 -0.124 0.000 0.714 428 A CB 2.030 21.023 19.000 -0.012 0.000 1.277 428 A HN -0.045 8.032 8.150 -0.121 0.000 0.406 429 G N 1.026 109.625 108.800 -0.335 0.000 2.481 429 G HA2 0.081 3.599 3.960 -0.736 0.000 0.251 429 G HA3 0.081 3.839 3.960 -0.337 0.000 0.251 429 G C -0.666 173.797 174.900 -0.729 0.000 1.492 429 G CA -0.272 44.505 45.100 -0.539 0.000 1.060 429 G HN 0.164 8.315 8.290 -0.232 0.000 0.553 430 F N -0.551 119.256 119.950 -0.239 0.000 2.361 430 F HA 0.340 4.422 4.527 -0.742 0.000 0.364 430 F C -1.300 174.408 175.800 -0.153 0.000 1.117 430 F CA -0.674 57.053 58.000 -0.455 0.000 1.071 430 F CB 0.459 39.158 39.000 -0.502 0.000 1.188 430 F HN -0.000 8.174 8.300 -0.209 0.000 0.464 431 C N 1.639 120.983 119.300 0.073 0.000 2.971 431 C HA 0.983 5.643 4.460 0.046 -0.172 0.310 431 C C -1.532 173.636 174.990 0.296 0.000 1.285 431 C CA -2.205 56.887 59.018 0.123 0.000 1.593 431 C CB 4.635 32.395 27.740 0.033 0.000 2.076 431 C HN 0.417 8.643 8.230 -0.007 0.000 0.472 432 V N -4.085 115.961 119.914 0.219 0.000 2.760 432 V HA 0.414 4.752 4.120 0.363 0.000 0.309 432 V C -2.564 173.766 176.094 0.394 0.000 1.077 432 V CA -1.481 60.996 62.300 0.295 0.000 0.910 432 V CB 2.735 34.661 31.823 0.171 0.000 1.008 432 V HN 0.939 9.201 8.190 0.120 0.000 0.424 433 Y N 6.902 127.360 120.300 0.263 0.000 2.342 433 Y HA 0.448 5.176 4.550 0.297 0.000 0.338 433 Y C -2.149 173.810 175.900 0.098 0.000 0.965 433 Y CA -3.701 54.544 58.100 0.243 0.000 1.159 433 Y CB 1.416 40.052 38.460 0.293 0.000 1.157 433 Y HN 0.779 9.340 8.280 0.469 0.000 0.486 434 L N 8.818 130.045 121.223 0.007 0.000 2.282 434 L HA 0.652 5.015 4.340 -0.300 -0.204 0.288 434 L C -0.889 175.667 176.870 -0.524 0.000 1.033 434 L CA -1.099 53.559 54.840 -0.303 0.000 0.807 434 L CB 1.837 43.725 42.059 -0.284 0.000 1.209 434 L HN 0.109 8.430 8.230 0.153 0.000 0.423 435 K N 1.853 121.913 120.400 -0.566 0.000 2.426 435 K HA 0.536 4.734 4.320 -0.431 -0.137 0.254 435 K C -0.141 176.219 176.600 -0.401 0.000 0.936 435 K CA -1.413 54.576 56.287 -0.496 0.000 0.801 435 K CB 2.553 34.725 32.500 -0.547 0.000 1.139 435 K HN 0.103 8.050 8.250 -0.505 0.000 0.424 436 G N 2.173 110.781 108.800 -0.321 0.000 2.260 436 G HA2 -0.348 3.486 3.960 -0.210 0.000 0.179 436 G HA3 -0.348 3.591 3.960 -0.321 -0.172 0.179 436 G C -1.084 173.663 174.900 -0.255 0.000 1.002 436 G CA -0.313 44.622 45.100 -0.274 0.000 0.677 436 G HN 0.337 8.450 8.290 -0.294 0.000 0.486 437 L N 1.324 122.374 121.223 -0.287 0.000 2.558 437 L HA -0.182 4.011 4.340 -0.246 0.000 0.301 437 L C -1.399 175.332 176.870 -0.232 0.000 1.267 437 L CA -0.406 54.280 54.840 -0.257 0.000 0.854 437 L CB -0.357 41.548 42.059 -0.256 0.000 1.103 437 L HN -0.382 7.659 8.230 -0.316 0.000 0.522 438 P HA 0.017 4.425 4.420 -0.021 0.000 0.274 438 P C 0.527 177.758 177.300 -0.116 0.000 1.260 438 P CA -0.533 62.504 63.100 -0.105 0.000 0.793 438 P CB 0.880 32.506 31.700 -0.124 0.000 1.048 439 F N -0.924 118.989 119.950 -0.061 0.000 2.259 439 F HA -0.119 4.619 4.527 -0.008 -0.216 0.298 439 F C 1.067 176.854 175.800 -0.022 0.000 1.088 439 F CA 2.824 60.809 58.000 -0.025 0.000 1.358 439 F CB -0.033 38.959 39.000 -0.014 0.000 1.040 439 F HN 0.317 8.891 8.300 0.456 0.000 0.505 440 E N -4.401 115.871 120.200 0.119 0.000 2.394 440 E HA -0.002 4.388 4.350 0.066 0.000 0.191 440 E C -0.810 175.765 176.600 -0.041 0.000 1.044 440 E CA -1.436 54.992 56.400 0.047 0.000 0.939 440 E CB -1.320 28.412 29.700 0.053 0.000 1.089 440 E HN 0.066 8.479 8.360 0.118 0.018 0.456 441 A N -0.180 122.571 122.820 -0.115 0.000 2.615 441 A HA -0.327 3.597 4.320 -0.660 0.000 0.230 441 A C -0.410 177.218 177.584 0.072 0.000 1.062 441 A CA 1.282 53.193 52.037 -0.209 0.000 0.758 441 A CB 0.575 19.491 19.000 -0.140 0.000 0.995 441 A HN -0.709 7.206 8.150 -0.071 0.193 0.511 442 E N -0.383 119.957 120.200 0.232 0.000 2.390 442 E HA 0.191 4.677 4.350 0.226 0.000 0.280 442 E C 0.107 176.840 176.600 0.221 0.000 0.992 442 E CA -1.364 55.196 56.400 0.267 0.000 0.790 442 E CB 4.068 33.934 29.700 0.276 0.000 1.248 442 E HN -0.510 8.008 8.360 0.263 0.000 0.447 443 N N 2.513 121.300 118.700 0.144 0.000 2.144 443 N HA -0.610 4.186 4.740 0.094 0.000 0.195 443 N C 1.521 177.094 175.510 0.105 0.000 1.006 443 N CA 4.624 57.737 53.050 0.105 0.000 0.880 443 N CB -0.288 38.247 38.487 0.079 0.000 1.018 443 N HN 0.704 9.169 8.380 0.142 0.000 0.443 444 K N -2.603 117.849 120.400 0.086 0.000 2.032 444 K HA -0.354 3.984 4.320 0.030 0.000 0.209 444 K C 2.141 178.744 176.600 0.006 0.000 1.048 444 K CA 2.973 59.270 56.287 0.016 0.000 0.927 444 K CB -0.760 31.702 32.500 -0.063 0.000 0.712 444 K HN 0.261 8.548 8.250 0.099 0.023 0.441 445 H N 0.872 119.973 119.070 0.051 0.000 2.319 445 H HA -0.294 4.294 4.556 0.054 0.000 0.299 445 H C 2.703 178.064 175.328 0.054 0.000 1.092 445 H CA 3.957 60.033 56.048 0.046 0.000 1.302 445 H CB -0.203 29.574 29.762 0.025 0.000 1.373 445 H HN 0.022 8.320 8.280 0.180 0.089 0.497 446 V N -1.723 118.294 119.914 0.173 0.000 2.392 446 V HA -0.465 3.695 4.120 0.066 0.000 0.249 446 V C 1.821 178.043 176.094 0.214 0.000 1.059 446 V CA 4.074 66.457 62.300 0.137 0.000 1.051 446 V CB -0.775 31.119 31.823 0.119 0.000 0.658 446 V HN -0.739 7.561 8.190 0.184 0.000 0.455 447 I N -0.293 120.385 120.570 0.179 0.000 2.333 447 I HA -0.476 3.855 4.170 0.269 0.000 0.246 447 I C 1.073 177.287 176.117 0.162 0.000 1.106 447 I CA 3.687 65.103 61.300 0.192 0.000 1.411 447 I CB -0.033 38.046 38.000 0.131 0.000 1.082 447 I HN -0.651 7.525 8.210 0.141 0.118 0.420 448 D N -1.327 119.134 120.400 0.102 0.000 2.265 448 D HA -0.322 4.342 4.640 0.040 0.000 0.208 448 D C 2.058 178.390 176.300 0.054 0.000 0.977 448 D CA 3.134 57.168 54.000 0.057 0.000 0.871 448 D CB 0.271 41.079 40.800 0.014 0.000 0.925 448 D HN -0.090 8.331 8.370 0.084 0.000 0.485 449 F N -0.288 119.602 119.950 -0.100 0.000 2.147 449 F HA -0.180 4.211 4.527 -0.226 0.000 0.291 449 F C -0.495 175.107 175.800 -0.329 0.000 1.093 449 F CA 3.197 61.018 58.000 -0.299 0.000 1.263 449 F CB 1.314 39.996 39.000 -0.531 0.000 1.036 449 F HN -0.765 7.503 8.300 0.202 0.153 0.481 450 F N -4.714 115.423 119.950 0.312 0.000 2.986 450 F HA 0.122 4.706 4.527 0.096 0.000 0.297 450 F C -0.906 174.987 175.800 0.155 0.000 1.210 450 F CA -1.700 56.445 58.000 0.242 0.000 1.346 450 F CB -1.474 37.827 39.000 0.502 0.000 1.007 450 F HN -0.904 7.576 8.300 0.299 0.000 0.512 451 K N 0.796 121.303 120.400 0.179 0.000 2.188 451 K HA -0.141 4.299 4.320 0.152 -0.029 0.246 451 K C 0.580 177.239 176.600 0.099 0.000 1.026 451 K CA 0.647 57.008 56.287 0.122 0.000 0.871 451 K CB 0.461 32.990 32.500 0.050 0.000 1.042 451 K HN -0.482 7.733 8.250 0.079 0.082 0.509 452 K N -4.176 116.268 120.400 0.072 0.000 3.069 452 K HA -0.255 4.089 4.320 0.040 0.000 0.267 452 K C -1.323 175.305 176.600 0.047 0.000 1.082 452 K CA 0.951 57.264 56.287 0.044 0.000 0.782 452 K CB -1.981 30.528 32.500 0.015 0.000 1.230 452 K HN 0.312 8.604 8.250 0.071 0.000 0.488 453 L N -4.301 116.980 121.223 0.096 0.000 2.341 453 L HA 0.325 4.682 4.340 0.029 0.000 0.254 453 L C -1.032 175.938 176.870 0.167 0.000 1.040 453 L CA -1.694 53.204 54.840 0.097 0.000 0.837 453 L CB 3.388 45.503 42.059 0.094 0.000 1.425 453 L HN -0.694 7.588 8.230 0.130 0.026 0.414 454 D N 2.601 123.111 120.400 0.183 0.000 2.456 454 D HA 0.216 4.949 4.640 0.154 0.000 0.219 454 D C -1.591 174.884 176.300 0.292 0.000 1.126 454 D CA 0.482 54.598 54.000 0.194 0.000 0.890 454 D CB 0.181 41.063 40.800 0.137 0.000 1.025 454 D HN 0.254 8.706 8.370 0.138 0.000 0.511 455 I N 1.825 122.536 120.570 0.236 0.000 2.378 455 I HA 0.137 4.381 4.170 0.125 0.000 0.291 455 I C -0.282 175.890 176.117 0.092 0.000 0.992 455 I CA -1.348 60.045 61.300 0.155 0.000 1.154 455 I CB 2.168 40.258 38.000 0.150 0.000 1.315 455 I HN -0.222 8.108 8.210 0.201 0.000 0.448 456 V N 8.469 128.415 119.914 0.054 0.000 2.393 456 V HA -0.181 3.975 4.120 0.060 0.000 0.257 456 V C 0.580 176.704 176.094 0.050 0.000 1.040 456 V CA 0.889 63.219 62.300 0.050 0.000 1.097 456 V CB -1.202 30.644 31.823 0.038 0.000 1.101 456 V HN 0.084 8.290 8.190 0.027 0.000 0.479 457 E N 6.745 126.980 120.200 0.058 0.000 2.236 457 E HA -0.458 3.931 4.350 0.065 0.000 0.205 457 E C 0.257 176.889 176.600 0.054 0.000 1.028 457 E CA 2.936 59.371 56.400 0.058 0.000 0.827 457 E CB -0.094 29.638 29.700 0.054 0.000 0.735 457 E HN 0.210 8.607 8.360 0.062 0.000 0.470 458 D N -4.047 116.384 120.400 0.051 0.000 2.091 458 D HA -0.150 4.522 4.640 0.054 0.000 0.199 458 D C 0.994 177.336 176.300 0.070 0.000 0.980 458 D CA 2.101 56.133 54.000 0.054 0.000 0.831 458 D CB 0.203 41.030 40.800 0.045 0.000 0.987 458 D HN -0.079 8.281 8.370 0.048 0.039 0.460 459 S N -0.922 114.813 115.700 0.058 0.000 2.365 459 S HA -0.255 4.255 4.470 0.067 0.000 0.225 459 S C 1.194 175.860 174.600 0.110 0.000 1.039 459 S CA 1.754 59.992 58.200 0.063 0.000 1.033 459 S CB 0.159 63.370 63.200 0.019 0.000 0.887 459 S HN -0.492 7.773 8.310 0.045 0.073 0.447 460 I N 3.418 124.038 120.570 0.084 0.000 3.311 460 I HA -0.427 4.013 4.170 0.107 -0.206 0.304 460 I C -1.108 175.093 176.117 0.140 0.000 1.245 460 I CA 1.811 63.172 61.300 0.102 0.000 1.369 460 I CB -1.282 36.764 38.000 0.076 0.000 1.433 460 I HN -0.642 7.603 8.210 0.058 0.000 0.525 461 Y N 9.302 129.644 120.300 0.070 0.000 2.393 461 Y HA 0.297 4.865 4.550 0.030 0.000 0.341 461 Y C -2.415 173.477 175.900 -0.013 0.000 0.988 461 Y CA -0.827 57.311 58.100 0.063 0.000 1.078 461 Y CB 4.024 42.560 38.460 0.127 0.000 1.203 461 Y HN 0.339 8.802 8.280 0.304 0.000 0.453 462 I N 5.362 125.713 120.570 -0.365 0.000 2.533 462 I HA 0.335 4.488 4.170 -0.231 -0.121 0.290 462 I C -1.479 174.213 176.117 -0.708 0.000 1.056 462 I CA -1.725 59.312 61.300 -0.439 0.000 1.057 462 I CB 3.888 41.583 38.000 -0.508 0.000 1.240 462 I HN 0.154 7.842 8.210 -0.869 0.000 0.423 463 A N 7.480 130.084 122.820 -0.361 0.000 2.366 463 A HA 0.181 4.450 4.320 -0.086 0.000 0.272 463 A C -1.643 175.704 177.584 -0.395 0.000 1.135 463 A CA -0.681 51.220 52.037 -0.226 0.000 0.804 463 A CB 1.181 20.181 19.000 -0.001 0.000 1.064 463 A HN 0.484 8.474 8.150 -0.267 0.000 0.499 464 Y N 1.115 121.426 120.300 0.018 0.000 2.393 464 Y HA -0.024 4.511 4.550 -0.026 0.000 0.341 464 Y C 0.273 176.181 175.900 0.014 0.000 0.988 464 Y CA -1.604 56.492 58.100 -0.006 0.000 1.078 464 Y CB 2.776 41.226 38.460 -0.018 0.000 1.203 464 Y HN 0.161 8.418 8.280 -0.039 0.000 0.453 465 G N 1.472 110.380 108.800 0.180 0.000 2.667 465 G HA2 0.197 4.211 3.960 0.090 0.000 0.250 465 G HA3 0.197 4.258 3.960 0.100 -0.041 0.250 465 G C -0.531 174.432 174.900 0.104 0.000 1.212 465 G CA -1.452 43.716 45.100 0.113 0.000 0.874 465 G HN 0.674 8.963 8.290 0.198 0.120 0.561 466 P HA -0.010 4.448 4.420 0.063 0.000 0.239 466 P C -0.994 176.337 177.300 0.051 0.000 1.184 466 P CA 1.136 64.273 63.100 0.061 0.000 0.760 466 P CB -0.021 31.709 31.700 0.050 0.000 0.884 467 N N -2.123 116.612 118.700 0.059 0.000 2.238 467 N HA 0.103 4.864 4.740 0.035 0.000 0.222 467 N C 0.248 175.782 175.510 0.040 0.000 1.133 467 N CA -0.361 52.718 53.050 0.048 0.000 0.854 467 N CB -0.514 38.008 38.487 0.058 0.000 1.041 467 N HN -0.238 8.096 8.380 0.074 0.090 0.510 468 G N 0.244 109.065 108.800 0.035 0.000 2.221 468 G HA2 -0.442 3.496 3.960 -0.037 0.000 0.265 468 G HA3 -0.442 3.503 3.960 -0.025 0.000 0.265 468 G C -1.295 173.609 174.900 0.007 0.000 1.041 468 G CA 0.671 45.766 45.100 -0.008 0.000 0.807 468 G HN -0.379 7.863 8.290 0.049 0.078 0.502 469 K N -1.348 119.102 120.400 0.084 0.000 2.471 469 K HA 0.254 4.644 4.320 0.116 0.000 0.252 469 K C -1.078 175.631 176.600 0.180 0.000 0.938 469 K CA -1.648 54.730 56.287 0.151 0.000 0.796 469 K CB 2.274 34.918 32.500 0.240 0.000 1.161 469 K HN -0.875 7.420 8.250 0.101 0.015 0.425 470 A N 6.594 129.531 122.820 0.196 0.000 2.561 470 A HA -0.018 4.633 4.320 0.334 -0.130 0.251 470 A C 0.991 178.506 177.584 -0.115 0.000 1.062 470 A CA 0.734 52.860 52.037 0.147 0.000 0.761 470 A CB 0.051 19.106 19.000 0.092 0.000 0.986 470 A HN 0.614 8.872 8.150 0.181 0.000 0.510 471 T N 1.784 116.279 114.554 -0.099 0.000 2.915 471 T HA -0.250 3.989 4.350 -0.185 0.000 0.269 471 T C 0.869 175.398 174.700 -0.285 0.000 1.071 471 T CA 1.804 63.801 62.100 -0.171 0.000 1.132 471 T CB 0.509 69.333 68.868 -0.074 0.000 0.878 471 T HN -0.034 8.187 8.240 -0.031 0.000 0.479 472 G N 0.854 109.490 108.800 -0.272 0.000 2.237 472 G HA2 -0.208 3.710 3.960 -0.303 0.000 0.153 472 G HA3 -0.208 3.561 3.960 -0.318 0.000 0.153 472 G C -2.436 172.323 174.900 -0.235 0.000 1.039 472 G CA -0.175 44.752 45.100 -0.289 0.000 0.719 472 G HN -0.108 8.017 8.290 -0.225 0.030 0.491 473 E N -1.786 118.278 120.200 -0.227 0.000 2.304 473 E HA 0.864 5.247 4.350 -0.235 -0.175 0.277 473 E C -1.867 174.500 176.600 -0.389 0.000 0.898 473 E CA -1.648 54.609 56.400 -0.237 0.000 0.764 473 E CB 4.339 33.979 29.700 -0.100 0.000 1.216 473 E HN -0.559 7.663 8.360 -0.231 0.000 0.419 474 G N 0.736 109.215 108.800 -0.535 0.000 2.725 474 G HA2 0.967 4.758 3.960 -0.478 0.000 0.288 474 G HA3 0.967 4.742 3.960 -0.308 0.000 0.288 474 G C -2.909 171.504 174.900 -0.813 0.000 1.399 474 G CA -0.811 43.957 45.100 -0.554 0.000 0.859 474 G HN 0.373 8.399 8.290 -0.439 0.000 0.479 475 F N -3.395 116.627 119.950 0.120 0.000 2.608 475 F HA 0.933 5.740 4.527 0.136 -0.198 0.309 475 F C -1.404 174.421 175.800 0.042 0.000 1.103 475 F CA -1.352 56.702 58.000 0.090 0.000 0.954 475 F CB 4.616 43.627 39.000 0.018 0.000 1.267 475 F HN 0.665 8.981 8.300 0.025 0.000 0.444 476 V N -0.766 119.238 119.914 0.150 0.000 2.925 476 V HA 0.285 4.392 4.120 -0.022 0.000 0.311 476 V C -2.498 173.448 176.094 -0.247 0.000 1.104 476 V CA -0.985 61.264 62.300 -0.085 0.000 0.954 476 V CB 5.136 36.834 31.823 -0.209 0.000 1.022 476 V HN 0.432 8.741 8.190 0.198 0.000 0.427 477 E N 4.087 124.108 120.200 -0.299 0.000 2.244 477 E HA 0.494 4.902 4.350 -0.188 -0.170 0.260 477 E C -1.568 174.891 176.600 -0.234 0.000 0.884 477 E CA -2.087 54.181 56.400 -0.221 0.000 0.777 477 E CB 3.046 32.706 29.700 -0.066 0.000 1.197 477 E HN -0.119 8.099 8.360 -0.238 0.000 0.416 478 F N 6.815 126.847 119.950 0.137 0.000 2.421 478 F HA 0.386 5.137 4.527 0.088 -0.171 0.358 478 F C 0.811 176.695 175.800 0.140 0.000 1.115 478 F CA 0.117 58.186 58.000 0.115 0.000 1.160 478 F CB -0.169 38.890 39.000 0.098 0.000 1.123 478 F HN -0.059 8.241 8.300 -0.000 0.000 0.508 479 R N 3.359 124.012 120.500 0.256 0.000 2.115 479 R HA -0.339 4.106 4.340 0.175 0.000 0.239 479 R C 0.641 177.071 176.300 0.217 0.000 1.133 479 R CA 2.537 58.754 56.100 0.194 0.000 0.935 479 R CB -0.219 30.161 30.300 0.133 0.000 0.853 479 R HN -0.106 8.305 8.270 0.234 0.000 0.433 480 N N -2.302 116.487 118.700 0.148 0.000 2.327 480 N HA 0.019 4.809 4.740 0.083 0.000 0.257 480 N C -0.501 174.917 175.510 -0.154 0.000 1.281 480 N CA -0.042 53.037 53.050 0.047 0.000 0.942 480 N CB 0.852 39.341 38.487 0.003 0.000 1.199 480 N HN -0.617 7.959 8.380 0.152 -0.105 0.532 481 E N 0.604 120.593 120.200 -0.351 0.000 2.152 481 E HA -0.026 3.159 4.350 -1.942 0.000 0.195 481 E C 1.047 177.379 176.600 -0.446 0.000 0.934 481 E CA 2.253 58.102 56.400 -0.918 0.000 0.869 481 E CB 0.511 29.812 29.700 -0.664 0.000 0.842 481 E HN 0.285 8.544 8.360 -0.169 0.000 0.472 482 A N -0.550 122.126 122.820 -0.241 0.000 1.986 482 A HA -0.214 4.013 4.320 -0.154 0.000 0.220 482 A C 1.101 178.559 177.584 -0.211 0.000 1.171 482 A CA 3.092 55.026 52.037 -0.172 0.000 0.640 482 A CB -1.633 17.302 19.000 -0.109 0.000 0.811 482 A HN 0.336 8.372 8.150 -0.190 0.000 0.451 483 D N -4.965 115.296 120.400 -0.232 0.000 2.277 483 D HA -0.224 4.241 4.640 -0.292 0.000 0.208 483 D C 1.222 177.165 176.300 -0.595 0.000 0.962 483 D CA 2.193 55.997 54.000 -0.326 0.000 0.865 483 D CB -1.179 39.485 40.800 -0.227 0.000 0.939 483 D HN 0.551 8.779 8.370 -0.198 0.023 0.510 484 Y N 2.085 122.040 120.300 -0.575 0.000 2.184 484 Y HA -0.338 3.697 4.550 -0.858 0.000 0.290 484 Y C 1.204 176.892 175.900 -0.353 0.000 1.129 484 Y CA 3.062 60.864 58.100 -0.496 0.000 1.144 484 Y CB 0.480 38.770 38.460 -0.283 0.000 0.995 484 Y HN -0.387 7.560 8.280 -0.271 0.171 0.513 485 K N -1.838 118.234 120.400 -0.546 0.000 2.063 485 K HA -0.493 3.393 4.320 -0.723 0.000 0.208 485 K C 2.318 178.674 176.600 -0.406 0.000 1.048 485 K CA 3.273 59.258 56.287 -0.503 0.000 0.928 485 K CB -0.337 32.029 32.500 -0.223 0.000 0.713 485 K HN -0.274 7.803 8.250 -0.288 0.000 0.442 486 A N -1.686 120.921 122.820 -0.354 0.000 1.933 486 A HA -0.214 3.997 4.320 -0.182 0.000 0.218 486 A C 2.307 179.749 177.584 -0.237 0.000 1.175 486 A CA 2.783 54.667 52.037 -0.256 0.000 0.628 486 A CB -0.990 17.872 19.000 -0.231 0.000 0.814 486 A HN -0.515 7.407 8.150 -0.366 0.009 0.444 487 A N -2.070 120.499 122.820 -0.419 0.000 1.917 487 A HA -0.357 3.951 4.320 -0.020 0.000 0.219 487 A C 2.000 179.586 177.584 0.003 0.000 1.182 487 A CA 2.788 54.650 52.037 -0.292 0.000 0.633 487 A CB -0.832 17.758 19.000 -0.684 0.000 0.819 487 A HN -0.468 7.201 8.150 -0.636 0.100 0.448 488 L N -3.839 117.285 121.223 -0.165 0.000 2.141 488 L HA -0.197 4.162 4.340 0.031 0.000 0.209 488 L C 1.219 178.091 176.870 0.004 0.000 1.094 488 L CA 1.648 56.447 54.840 -0.069 0.000 0.763 488 L CB -1.334 40.614 42.059 -0.186 0.000 0.908 488 L HN -0.519 7.484 8.230 -0.365 0.008 0.437 489 C N -4.352 114.928 119.300 -0.033 0.000 2.466 489 C HA -0.220 4.238 4.460 -0.004 0.000 0.283 489 C C 0.411 175.429 174.990 0.047 0.000 1.472 489 C CA 0.712 59.727 59.018 -0.006 0.000 1.765 489 C CB -0.240 27.474 27.740 -0.044 0.000 1.724 489 C HN -0.550 7.486 8.230 -0.098 0.135 0.560 490 R N -0.299 120.268 120.500 0.111 0.000 3.585 490 R HA 0.153 4.504 4.340 0.019 0.000 0.324 490 R C -1.551 174.867 176.300 0.197 0.000 1.372 490 R CA -1.467 54.691 56.100 0.096 0.000 1.291 490 R CB -1.276 29.056 30.300 0.053 0.000 1.470 490 R HN -0.786 7.363 8.270 0.147 0.209 0.633 491 H N 1.072 120.188 119.070 0.076 0.000 2.517 491 H HA 0.072 4.685 4.556 0.094 0.000 0.346 491 H C -0.022 175.351 175.328 0.074 0.000 1.222 491 H CA 0.251 56.333 56.048 0.057 0.000 1.314 491 H CB 1.954 31.700 29.762 -0.027 0.000 1.609 491 H HN -0.743 7.597 8.280 0.211 0.067 0.571 492 K N -0.124 119.753 120.400 -0.870 0.000 3.150 492 K HA -0.307 3.806 4.320 -0.344 0.000 0.267 492 K C -1.704 174.960 176.600 0.106 0.000 1.028 492 K CA 1.416 57.537 56.287 -0.277 0.000 0.753 492 K CB -1.941 30.604 32.500 0.074 0.000 1.288 492 K HN 0.356 7.449 8.250 -1.929 0.000 0.473 493 Q N -4.054 115.730 119.800 -0.027 0.000 2.297 493 Q HA 0.273 4.792 4.340 0.299 0.000 0.269 493 Q C -1.217 174.865 176.000 0.137 0.000 1.051 493 Q CA -1.830 54.071 55.803 0.163 0.000 0.869 493 Q CB 2.890 31.651 28.738 0.038 0.000 1.346 493 Q HN -0.561 7.570 8.270 -0.231 0.000 0.457 494 Y N -1.077 119.355 120.300 0.221 0.000 2.326 494 Y HA 0.250 5.044 4.550 0.277 -0.078 0.331 494 Y C 0.179 176.179 175.900 0.167 0.000 0.962 494 Y CA -1.326 56.917 58.100 0.239 0.000 1.167 494 Y CB 1.492 40.084 38.460 0.221 0.000 1.148 494 Y HN 0.473 9.027 8.280 0.457 0.000 0.463 495 M N 6.780 126.531 119.600 0.250 0.000 3.102 495 M HA -0.184 4.451 4.480 0.258 0.000 0.269 495 M C 0.696 177.118 176.300 0.203 0.000 1.551 495 M CA -0.330 55.103 55.300 0.221 0.000 1.629 495 M CB -1.586 31.097 32.600 0.139 0.000 1.324 495 M HN 0.368 8.750 8.290 0.154 0.000 0.509 496 G N 7.452 116.360 108.800 0.180 0.000 5.266 496 G HA2 -0.558 3.465 3.960 0.103 0.000 0.262 496 G HA3 -0.558 3.485 3.960 0.137 0.000 0.262 496 G C -0.055 174.928 174.900 0.139 0.000 1.359 496 G CA 1.325 46.508 45.100 0.138 0.000 0.955 496 G HN 0.396 8.765 8.290 0.172 0.024 0.754 497 N N 1.990 120.784 118.700 0.157 0.000 2.118 497 N HA 0.041 4.856 4.740 0.125 0.000 0.226 497 N C -0.728 174.908 175.510 0.209 0.000 1.305 497 N CA -0.128 53.010 53.050 0.147 0.000 0.890 497 N CB 1.886 40.434 38.487 0.102 0.000 1.118 497 N HN 0.120 8.554 8.380 0.162 0.044 0.511 498 R N -0.430 120.208 120.500 0.230 0.000 2.782 498 R HA 0.254 4.739 4.340 0.241 0.000 0.258 498 R C -2.392 174.079 176.300 0.286 0.000 1.055 498 R CA -1.469 54.766 56.100 0.225 0.000 1.065 498 R CB 2.444 32.808 30.300 0.106 0.000 1.172 498 R HN -0.618 7.663 8.270 0.207 0.114 0.510 499 F N 0.992 120.899 119.950 -0.072 0.000 2.458 499 F HA 0.270 4.469 4.527 -0.743 -0.118 0.336 499 F C -1.834 173.758 175.800 -0.346 0.000 1.114 499 F CA -1.302 56.418 58.000 -0.467 0.000 0.987 499 F CB 2.496 41.131 39.000 -0.608 0.000 1.130 499 F HN 0.228 8.646 8.300 0.196 0.000 0.458 500 I N 6.119 126.073 120.570 -1.025 0.000 2.730 500 I HA 0.591 4.532 4.170 -0.707 -0.195 0.298 500 I C -2.128 173.374 176.117 -1.025 0.000 1.089 500 I CA -1.950 58.834 61.300 -0.859 0.000 1.041 500 I CB 4.883 42.488 38.000 -0.657 0.000 1.235 500 I HN 0.480 8.024 8.210 -1.111 0.000 0.423 501 Q N 2.680 122.054 119.800 -0.710 0.000 2.274 501 Q HA 0.556 4.480 4.340 -0.694 0.000 0.260 501 Q C -1.207 174.670 176.000 -0.206 0.000 0.974 501 Q CA -1.767 53.758 55.803 -0.463 0.000 0.876 501 Q CB 3.006 31.664 28.738 -0.134 0.000 1.297 501 Q HN 0.694 8.501 8.270 -0.587 0.111 0.446 502 V N 4.113 124.009 119.914 -0.030 0.000 2.370 502 V HA 0.305 4.614 4.120 0.091 -0.134 0.283 502 V C -0.949 175.096 176.094 -0.081 0.000 1.023 502 V CA -0.903 61.460 62.300 0.105 0.000 0.857 502 V CB 1.095 33.112 31.823 0.323 0.000 0.985 502 V HN -0.113 8.091 8.190 0.024 0.000 0.443 503 H N 7.346 126.504 119.070 0.146 0.000 2.771 503 H HA 0.474 5.097 4.556 0.111 0.000 0.361 503 H C -2.636 172.825 175.328 0.221 0.000 1.108 503 H CA -2.335 53.800 56.048 0.145 0.000 1.201 503 H CB 3.774 33.601 29.762 0.109 0.000 1.681 503 H HN 0.495 8.926 8.280 0.252 0.000 0.534 504 P HA 0.139 4.783 4.420 0.374 0.000 0.271 504 P C -1.383 176.094 177.300 0.295 0.000 1.216 504 P CA -0.239 63.052 63.100 0.319 0.000 0.771 504 P CB 0.484 32.354 31.700 0.283 0.000 0.864 505 I N 3.729 124.463 120.570 0.274 0.000 2.722 505 I HA 0.336 4.593 4.170 0.144 0.000 0.295 505 I C -1.799 174.370 176.117 0.086 0.000 1.161 505 I CA -1.699 59.701 61.300 0.167 0.000 1.032 505 I CB 4.015 42.108 38.000 0.154 0.000 1.244 505 I HN -0.289 8.111 8.210 0.318 0.000 0.421 506 T N 3.770 118.345 114.554 0.035 0.000 2.851 506 T HA 0.163 4.504 4.350 -0.015 0.000 0.298 506 T C 0.988 175.665 174.700 -0.038 0.000 0.977 506 T CA -1.031 61.077 62.100 0.012 0.000 1.126 506 T CB 0.890 69.808 68.868 0.083 0.000 0.916 506 T HN 0.170 8.432 8.240 0.036 0.000 0.529 507 K N 7.221 127.574 120.400 -0.079 0.000 2.030 507 K HA -0.505 3.732 4.320 -0.139 0.000 0.222 507 K C 1.910 178.414 176.600 -0.161 0.000 1.056 507 K CA 4.031 60.240 56.287 -0.129 0.000 0.957 507 K CB -0.390 32.025 32.500 -0.141 0.000 0.727 507 K HN 0.587 8.782 8.250 -0.091 0.000 0.452 508 K N -2.479 117.830 120.400 -0.151 0.000 2.034 508 K HA -0.311 3.873 4.320 -0.227 0.000 0.214 508 K C 2.297 178.789 176.600 -0.180 0.000 1.051 508 K CA 3.401 59.561 56.287 -0.213 0.000 0.931 508 K CB -0.495 31.768 32.500 -0.395 0.000 0.715 508 K HN 0.323 8.503 8.250 -0.117 0.000 0.446 509 G N -2.930 105.806 108.800 -0.106 0.000 2.432 509 G HA2 -0.289 3.598 3.960 -0.122 0.000 0.219 509 G HA3 -0.289 3.625 3.960 -0.077 0.000 0.219 509 G C 1.186 175.926 174.900 -0.266 0.000 1.135 509 G CA 1.566 46.587 45.100 -0.131 0.000 0.767 509 G HN -0.538 7.738 8.290 -0.023 0.000 0.550 510 M N 2.500 121.909 119.600 -0.317 0.000 2.117 510 M HA -0.369 3.671 4.480 -0.733 0.000 0.262 510 M C 1.723 177.614 176.300 -0.681 0.000 1.065 510 M CA 3.678 58.633 55.300 -0.576 0.000 1.114 510 M CB 0.044 32.376 32.600 -0.447 0.000 1.361 510 M HN 0.123 8.052 8.290 -0.226 0.226 0.408 511 L N -2.025 118.929 121.223 -0.448 0.000 2.093 511 L HA -0.460 3.587 4.340 -0.488 0.000 0.208 511 L C 1.987 178.644 176.870 -0.356 0.000 1.085 511 L CA 2.846 57.443 54.840 -0.404 0.000 0.755 511 L CB -0.615 41.275 42.059 -0.281 0.000 0.904 511 L HN -0.127 7.894 8.230 -0.349 0.000 0.435 512 E N -1.124 118.900 120.200 -0.293 0.000 2.086 512 E HA -0.488 3.750 4.350 -0.185 0.000 0.205 512 E C 2.676 179.137 176.600 -0.232 0.000 1.027 512 E CA 3.421 59.687 56.400 -0.223 0.000 0.830 512 E CB -0.731 28.861 29.700 -0.181 0.000 0.751 512 E HN -0.426 7.689 8.360 -0.284 0.075 0.456 513 K N -1.394 118.823 120.400 -0.305 0.000 2.001 513 K HA -0.230 3.994 4.320 -0.161 0.000 0.208 513 K C 2.466 178.920 176.600 -0.243 0.000 1.048 513 K CA 2.909 59.047 56.287 -0.250 0.000 0.932 513 K CB -0.015 32.317 32.500 -0.279 0.000 0.715 513 K HN -0.915 7.107 8.250 -0.381 0.000 0.437 514 I N -0.464 119.855 120.570 -0.417 0.000 2.381 514 I HA -0.574 3.385 4.170 -0.351 0.000 0.255 514 I C 2.180 178.127 176.117 -0.284 0.000 1.140 514 I CA 3.419 64.442 61.300 -0.463 0.000 1.404 514 I CB -0.658 36.851 38.000 -0.819 0.000 1.075 514 I HN -0.675 7.174 8.210 -0.602 0.000 0.433 515 D N -0.097 120.168 120.400 -0.225 0.000 2.110 515 D HA -0.189 4.377 4.640 -0.122 0.000 0.202 515 D C 1.919 178.172 176.300 -0.080 0.000 0.975 515 D CA 3.773 57.691 54.000 -0.137 0.000 0.839 515 D CB 0.006 40.727 40.800 -0.132 0.000 0.996 515 D HN -0.215 7.849 8.370 -0.257 0.152 0.464 516 M N -2.525 117.027 119.600 -0.080 0.000 2.213 516 M HA -0.219 4.240 4.480 -0.035 0.000 0.263 516 M C 1.593 177.884 176.300 -0.014 0.000 1.062 516 M CA 3.204 58.479 55.300 -0.043 0.000 1.105 516 M CB -0.301 32.272 32.600 -0.045 0.000 1.385 516 M HN -0.903 7.321 8.290 -0.109 0.000 0.417 517 I N -1.861 118.703 120.570 -0.010 0.000 2.252 517 I HA -0.429 3.765 4.170 0.040 0.000 0.245 517 I C 2.549 178.703 176.117 0.062 0.000 1.102 517 I CA 3.156 64.479 61.300 0.039 0.000 1.385 517 I CB -0.309 37.739 38.000 0.079 0.000 1.064 517 I HN 0.264 8.426 8.210 -0.043 0.021 0.414 518 R N -0.116 120.418 120.500 0.056 0.000 2.081 518 R HA -0.367 4.044 4.340 0.118 0.000 0.235 518 R C 1.976 178.306 176.300 0.049 0.000 1.131 518 R CA 3.825 59.972 56.100 0.078 0.000 0.960 518 R CB -0.240 30.101 30.300 0.068 0.000 0.856 518 R HN -0.652 7.629 8.270 0.018 0.000 0.436 519 K N -4.484 115.930 120.400 0.024 0.000 2.360 519 K HA -0.257 4.073 4.320 0.017 0.000 0.201 519 K C 1.111 177.726 176.600 0.024 0.000 1.046 519 K CA 1.920 58.217 56.287 0.017 0.000 0.940 519 K CB -0.760 31.741 32.500 0.002 0.000 0.748 519 K HN -0.514 7.743 8.250 0.011 0.000 0.465 520 R N -4.530 115.991 120.500 0.035 0.000 2.173 520 R HA -0.043 4.315 4.340 0.030 0.000 0.208 520 R C 1.105 177.433 176.300 0.047 0.000 1.035 520 R CA 0.409 56.532 56.100 0.038 0.000 1.004 520 R CB 0.131 30.456 30.300 0.042 0.000 0.917 520 R HN -0.571 7.524 8.270 0.040 0.199 0.462 521 L N -2.842 118.416 121.223 0.059 0.000 2.354 521 L HA 0.006 4.382 4.340 0.061 0.000 0.212 521 L C 0.294 177.194 176.870 0.051 0.000 1.091 521 L CA 0.511 55.390 54.840 0.065 0.000 0.828 521 L CB 0.605 42.719 42.059 0.092 0.000 0.973 521 L HN -0.182 7.955 8.230 0.063 0.131 0.461 522 Q N 0.998 120.826 119.800 0.046 0.000 2.313 522 Q HA -0.104 4.258 4.340 0.037 0.000 0.266 522 Q C -0.506 175.510 176.000 0.026 0.000 0.989 522 Q CA 0.263 56.087 55.803 0.035 0.000 0.890 522 Q CB 0.580 29.336 28.738 0.031 0.000 1.200 522 Q HN -0.253 8.046 8.270 0.048 0.000 0.396 523 S N 5.403 121.117 115.700 0.023 0.000 2.532 523 S HA 0.155 4.635 4.470 0.018 0.000 0.318 523 S C -0.390 174.218 174.600 0.014 0.000 1.083 523 S CA -0.205 58.006 58.200 0.018 0.000 1.131 523 S CB 0.010 63.221 63.200 0.017 0.000 0.973 523 S HN 0.169 8.493 8.310 0.024 0.000 0.468 524 G N 3.900 112.707 108.800 0.012 0.000 2.702 524 G HA2 0.267 4.232 3.960 0.008 0.000 0.296 524 G HA3 0.267 4.232 3.960 0.008 0.000 0.296 524 G C -2.815 172.089 174.900 0.007 0.000 1.463 524 G CA -0.652 44.453 45.100 0.009 0.000 0.890 524 G HN -0.176 8.121 8.290 0.012 0.000 0.534 525 P HA 0.009 4.431 4.420 0.004 0.000 0.230 525 P C -0.386 176.915 177.300 0.002 0.000 1.158 525 P CA 0.225 63.327 63.100 0.004 0.000 0.769 525 P CB 0.512 32.214 31.700 0.003 0.000 0.807 526 S N 0.607 116.308 115.700 0.002 0.000 2.528 526 S HA 0.037 4.506 4.470 -0.001 0.000 0.277 526 S C 0.784 175.384 174.600 -0.001 0.000 1.297 526 S CA -0.026 58.174 58.200 -0.000 0.000 1.052 526 S CB 0.958 64.158 63.200 -0.000 0.000 0.917 526 S HN -0.425 7.829 8.310 0.003 0.058 0.492 527 S N 4.295 119.993 115.700 -0.003 0.000 2.353 527 S HA -0.205 4.264 4.470 -0.003 0.000 0.222 527 S C 0.408 175.005 174.600 -0.006 0.000 1.035 527 S CA 1.684 59.881 58.200 -0.005 0.000 1.025 527 S CB 0.428 63.624 63.200 -0.007 0.000 0.902 527 S HN 0.294 8.602 8.310 -0.003 0.000 0.440 528 G N 0.000 108.795 108.800 -0.008 0.000 5.446 528 G HA2 0.000 nan 3.960 nan 0.000 0.244 528 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 528 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 528 G HN 0.000 8.286 8.290 -0.007 0.000 0.925