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 2cpz_1_A DATA FIRST_RESID 376 DATA SEQUENCE GSSGSSGLTQ QSIGAAGSQK EGPEGANLFI YHLPQEFGDQ DLLQMFMPFG DATA SEQUENCE NVVSAKVFID KQTNLSKCFG FVSYDNPVSA QAAIQSMNGF QIGMKRLKVQ DATA SEQUENCE LKRSKNDSKS GPSSG 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 376 G HA2 0.000 nan 3.960 nan 0.000 0.244 376 G HA3 0.000 4.027 3.960 0.111 0.000 0.244 376 G C 0.000 174.968 174.900 0.114 0.000 0.946 376 G CA 0.000 45.161 45.100 0.102 0.000 0.502 377 S N -0.682 115.116 115.700 0.162 0.000 3.749 377 S HA -0.246 4.362 4.470 0.230 0.000 0.348 377 S C -0.939 173.716 174.600 0.092 0.000 1.045 377 S CA 0.258 58.556 58.200 0.163 0.000 1.051 377 S CB -0.389 62.902 63.200 0.152 0.000 0.898 377 S HN 0.023 8.452 8.310 0.199 0.000 0.472 378 S N -0.003 115.748 115.700 0.086 0.000 2.584 378 S HA 0.035 4.529 4.470 0.041 0.000 0.273 378 S C 0.584 175.198 174.600 0.024 0.000 1.311 378 S CA 0.608 58.839 58.200 0.050 0.000 1.034 378 S CB 0.777 64.008 63.200 0.053 0.000 0.939 378 S HN -0.260 8.118 8.310 0.114 0.000 0.513 379 G N 2.846 111.649 108.800 0.006 0.000 2.695 379 G HA2 0.185 4.134 3.960 -0.019 0.000 0.290 379 G HA3 0.185 4.127 3.960 -0.030 0.000 0.290 379 G C -1.867 173.026 174.900 -0.012 0.000 1.410 379 G CA 0.136 45.226 45.100 -0.015 0.000 0.844 379 G HN 0.052 8.348 8.290 0.010 0.000 0.478 380 S N 0.093 115.781 115.700 -0.019 0.000 2.566 380 S HA 0.155 4.618 4.470 -0.012 0.000 0.273 380 S C -0.142 174.445 174.600 -0.021 0.000 1.157 380 S CA -0.048 58.142 58.200 -0.016 0.000 0.938 380 S CB 1.634 64.827 63.200 -0.011 0.000 1.087 380 S HN -0.055 8.239 8.310 -0.028 0.000 0.474 381 S N 4.107 119.796 115.700 -0.018 0.000 2.519 381 S HA 0.136 4.591 4.470 -0.024 0.000 0.245 381 S C 0.351 174.941 174.600 -0.017 0.000 1.152 381 S CA -0.188 58.000 58.200 -0.020 0.000 1.175 381 S CB 0.406 63.594 63.200 -0.019 0.000 0.829 381 S HN 0.238 8.539 8.310 -0.015 0.000 0.472 382 G N 2.198 110.988 108.800 -0.016 0.000 2.298 382 G HA2 -0.041 3.912 3.960 -0.012 0.000 0.263 382 G HA3 -0.041 3.911 3.960 -0.014 0.000 0.263 382 G C -1.018 173.873 174.900 -0.015 0.000 1.229 382 G CA -0.417 44.674 45.100 -0.014 0.000 0.976 382 G HN -0.168 8.024 8.290 -0.017 0.088 0.459 383 L N 3.423 124.637 121.223 -0.014 0.000 2.780 383 L HA -0.148 4.182 4.340 -0.016 0.000 0.275 383 L C -0.244 176.617 176.870 -0.015 0.000 1.153 383 L CA 1.020 55.852 54.840 -0.014 0.000 0.993 383 L CB -0.203 41.849 42.059 -0.012 0.000 1.319 383 L HN 0.245 8.467 8.230 -0.013 0.000 0.479 384 T N 4.995 119.539 114.554 -0.017 0.000 2.829 384 T HA 0.214 4.555 4.350 -0.016 0.000 0.280 384 T C -0.411 174.278 174.700 -0.017 0.000 0.999 384 T CA -0.611 61.479 62.100 -0.017 0.000 0.983 384 T CB 1.266 70.122 68.868 -0.019 0.000 0.968 384 T HN -0.299 7.930 8.240 -0.018 0.000 0.446 385 Q N 4.520 124.311 119.800 -0.016 0.000 2.412 385 Q HA 0.139 4.469 4.340 -0.016 0.000 0.298 385 Q C -1.092 174.897 176.000 -0.018 0.000 0.938 385 Q CA -0.240 55.554 55.803 -0.016 0.000 0.968 385 Q CB -0.057 28.672 28.738 -0.014 0.000 1.187 385 Q HN 0.362 8.623 8.270 -0.015 0.000 0.421 386 Q N 0.368 120.156 119.800 -0.021 0.000 2.509 386 Q HA 0.092 4.418 4.340 -0.023 0.000 0.230 386 Q C -0.699 175.285 176.000 -0.027 0.000 1.089 386 Q CA -0.660 55.128 55.803 -0.024 0.000 0.901 386 Q CB 0.305 29.027 28.738 -0.027 0.000 1.208 386 Q HN -0.476 7.679 8.270 -0.021 0.102 0.529 387 S N 4.714 120.399 115.700 -0.025 0.000 2.528 387 S HA 0.218 4.671 4.470 -0.028 0.000 0.303 387 S C -0.833 173.750 174.600 -0.028 0.000 1.123 387 S CA -0.451 57.734 58.200 -0.026 0.000 1.138 387 S CB -0.733 62.454 63.200 -0.022 0.000 0.984 387 S HN 0.506 8.802 8.310 -0.023 0.000 0.474 388 I N 5.678 126.227 120.570 -0.034 0.000 3.136 388 I HA 0.094 4.244 4.170 -0.033 0.000 0.262 388 I C -0.142 175.953 176.117 -0.036 0.000 1.132 388 I CA 0.233 61.511 61.300 -0.037 0.000 1.450 388 I CB 0.680 38.651 38.000 -0.049 0.000 1.315 388 I HN 0.412 8.600 8.210 -0.037 0.000 0.460 389 G N 1.176 109.952 108.800 -0.040 0.000 2.742 389 G HA2 -0.245 3.693 3.960 -0.038 0.000 0.257 389 G HA3 -0.245 3.696 3.960 -0.032 0.000 0.257 389 G C -0.524 174.350 174.900 -0.043 0.000 1.143 389 G CA -0.305 44.773 45.100 -0.038 0.000 1.064 389 G HN -0.229 8.034 8.290 -0.044 0.000 0.529 390 A N 0.128 122.916 122.820 -0.055 0.000 2.070 390 A HA 0.017 4.305 4.320 -0.053 0.000 0.202 390 A C 0.105 177.650 177.584 -0.065 0.000 1.277 390 A CA 0.154 52.153 52.037 -0.064 0.000 0.872 390 A CB 0.890 19.836 19.000 -0.090 0.000 0.933 390 A HN -0.075 8.041 8.150 -0.057 0.000 0.475 391 A N 1.215 123.996 122.820 -0.065 0.000 2.550 391 A HA -0.196 4.240 4.320 -0.075 -0.161 0.263 391 A C 1.037 178.590 177.584 -0.052 0.000 1.065 391 A CA 0.733 52.733 52.037 -0.063 0.000 0.786 391 A CB -1.207 17.758 19.000 -0.059 0.000 0.985 391 A HN -0.335 7.777 8.150 -0.063 0.000 0.518 392 G N 4.107 112.877 108.800 -0.049 0.000 2.520 392 G HA2 -0.302 3.632 3.960 -0.044 0.000 0.264 392 G HA3 -0.302 3.631 3.960 -0.045 0.000 0.264 392 G C -1.677 173.205 174.900 -0.030 0.000 1.140 392 G CA 0.045 45.120 45.100 -0.042 0.000 1.012 392 G HN 0.262 8.519 8.290 -0.055 0.000 0.511 393 S N -0.152 115.541 115.700 -0.012 0.000 2.572 393 S HA 0.112 4.583 4.470 0.002 0.000 0.274 393 S C -0.805 173.840 174.600 0.074 0.000 1.150 393 S CA -0.445 57.761 58.200 0.011 0.000 0.944 393 S CB 2.972 66.171 63.200 -0.002 0.000 1.071 393 S HN -0.486 7.817 8.310 -0.010 0.000 0.479 394 Q N 2.891 122.742 119.800 0.084 0.000 2.294 394 Q HA -0.010 4.500 4.340 0.284 0.000 0.256 394 Q C -0.615 175.502 176.000 0.194 0.000 0.907 394 Q CA 0.029 55.927 55.803 0.158 0.000 0.954 394 Q CB -0.520 28.254 28.738 0.060 0.000 1.102 394 Q HN 0.276 8.571 8.270 0.041 0.000 0.429 395 K N 0.174 120.681 120.400 0.179 0.000 2.090 395 K HA 0.127 4.528 4.320 0.135 0.000 0.250 395 K C -1.523 175.219 176.600 0.237 0.000 1.004 395 K CA -0.278 56.100 56.287 0.152 0.000 0.919 395 K CB 1.260 33.800 32.500 0.067 0.000 1.045 395 K HN -0.339 7.874 8.250 0.135 0.117 0.471 396 E N -3.534 116.776 120.200 0.184 0.000 2.446 396 E HA 0.261 4.698 4.350 0.145 0.000 0.276 396 E C -0.762 175.905 176.600 0.112 0.000 0.969 396 E CA -1.251 55.267 56.400 0.197 0.000 0.800 396 E CB 2.208 32.102 29.700 0.324 0.000 1.341 396 E HN -0.214 8.227 8.360 0.135 0.000 0.460 397 G N -0.564 108.298 108.800 0.103 0.000 2.666 397 G HA2 0.270 4.268 3.960 0.063 0.000 0.207 397 G HA3 0.270 4.525 3.960 0.086 -0.244 0.207 397 G C -1.720 173.232 174.900 0.087 0.000 1.481 397 G CA -0.921 44.229 45.100 0.082 0.000 1.071 397 G HN 0.129 8.489 8.290 0.116 0.000 0.572 398 P HA 0.041 4.498 4.420 0.062 0.000 0.277 398 P C -1.206 176.139 177.300 0.076 0.000 1.240 398 P CA -1.150 61.991 63.100 0.069 0.000 0.798 398 P CB 0.890 32.625 31.700 0.058 0.000 0.979 399 E N 1.567 121.807 120.200 0.067 0.000 2.585 399 E HA -0.332 4.066 4.350 0.080 0.000 0.252 399 E C 1.094 177.732 176.600 0.064 0.000 0.981 399 E CA 1.711 58.151 56.400 0.067 0.000 0.943 399 E CB -0.191 29.541 29.700 0.052 0.000 0.923 399 E HN 0.219 8.614 8.360 0.058 0.000 0.486 400 G N 3.370 112.214 108.800 0.075 0.000 2.307 400 G HA2 -0.239 3.826 3.960 0.062 0.000 0.210 400 G HA3 -0.239 3.753 3.960 0.053 0.000 0.210 400 G C -1.623 173.322 174.900 0.075 0.000 1.005 400 G CA -0.301 44.838 45.100 0.066 0.000 0.634 400 G HN 0.394 8.737 8.290 0.088 0.000 0.496 401 A N 3.637 126.510 122.820 0.088 0.000 2.274 401 A HA 0.138 4.496 4.320 0.064 0.000 0.309 401 A C -2.354 175.309 177.584 0.133 0.000 1.226 401 A CA -0.173 51.918 52.037 0.090 0.000 0.853 401 A CB 0.843 19.897 19.000 0.090 0.000 1.146 401 A HN -0.200 7.933 8.150 0.091 0.072 0.518 402 N N 0.182 118.960 118.700 0.130 0.000 2.823 402 N HA 0.396 5.245 4.740 0.183 0.000 0.251 402 N C -1.787 173.806 175.510 0.139 0.000 1.392 402 N CA -0.329 52.847 53.050 0.210 0.000 0.864 402 N CB 3.860 42.580 38.487 0.388 0.000 1.481 402 N HN -0.028 8.402 8.380 0.084 0.000 0.508 403 L N -1.304 119.968 121.223 0.082 0.000 2.614 403 L HA 0.266 4.694 4.340 0.145 0.000 0.264 403 L C -2.434 174.345 176.870 -0.151 0.000 0.940 403 L CA 0.035 54.882 54.840 0.011 0.000 0.903 403 L CB 3.813 45.836 42.059 -0.060 0.000 1.306 403 L HN 0.369 8.618 8.230 0.032 0.000 0.410 404 F N 1.820 121.767 119.950 -0.004 0.000 2.496 404 F HA 0.470 5.073 4.527 -0.097 -0.134 0.341 404 F C -0.459 175.066 175.800 -0.459 0.000 1.134 404 F CA -1.319 56.574 58.000 -0.178 0.000 0.968 404 F CB 3.168 42.095 39.000 -0.121 0.000 1.205 404 F HN 0.171 8.557 8.300 0.308 0.099 0.436 405 I N 3.484 123.860 120.570 -0.324 0.000 2.365 405 I HA 0.130 4.397 4.170 -0.051 -0.128 0.291 405 I C -0.991 174.927 176.117 -0.331 0.000 1.004 405 I CA -0.638 60.540 61.300 -0.204 0.000 1.311 405 I CB 0.487 38.450 38.000 -0.062 0.000 1.401 405 I HN 0.725 8.757 8.210 -0.296 0.000 0.491 406 Y N 4.095 124.554 120.300 0.265 0.000 2.633 406 Y HA 0.517 5.371 4.550 0.336 -0.103 0.339 406 Y C 0.367 176.490 175.900 0.371 0.000 1.045 406 Y CA -1.745 56.548 58.100 0.322 0.000 1.098 406 Y CB 3.653 42.318 38.460 0.342 0.000 1.296 406 Y HN 0.509 8.816 8.280 0.213 0.100 0.494 407 H N -4.310 114.931 119.070 0.286 0.000 2.748 407 H HA -0.422 4.221 4.556 0.144 0.000 0.322 407 H C -1.059 174.319 175.328 0.084 0.000 1.208 407 H CA 1.061 57.203 56.048 0.155 0.000 1.151 407 H CB -2.642 27.194 29.762 0.123 0.000 1.505 407 H HN 0.317 8.784 8.280 0.311 0.000 0.429 408 L N -0.050 121.262 121.223 0.148 0.000 2.357 408 L HA 0.235 4.546 4.340 -0.048 0.000 0.273 408 L C -1.517 175.364 176.870 0.018 0.000 1.080 408 L CA -2.042 52.818 54.840 0.034 0.000 0.803 408 L CB 0.562 42.656 42.059 0.058 0.000 1.174 408 L HN -0.021 8.176 8.230 0.172 0.136 0.443 409 P HA 0.150 4.587 4.420 0.030 0.000 0.276 409 P C -0.932 176.423 177.300 0.092 0.000 1.261 409 P CA -0.957 62.153 63.100 0.016 0.000 0.800 409 P CB 1.005 32.692 31.700 -0.022 0.000 1.066 410 Q N 0.496 120.351 119.800 0.092 0.000 2.172 410 Q HA -0.308 4.080 4.340 0.080 0.000 0.200 410 Q C 1.019 177.093 176.000 0.125 0.000 0.964 410 Q CA 2.389 58.246 55.803 0.091 0.000 0.855 410 Q CB 0.236 29.013 28.738 0.065 0.000 0.918 410 Q HN 0.377 8.693 8.270 0.077 0.000 0.444 411 E N -1.801 118.500 120.200 0.170 0.000 2.110 411 E HA -0.202 4.218 4.350 0.116 0.000 0.193 411 E C -0.212 176.526 176.600 0.229 0.000 0.988 411 E CA 1.020 57.533 56.400 0.188 0.000 0.804 411 E CB -0.446 29.389 29.700 0.225 0.000 0.745 411 E HN 0.117 8.555 8.360 0.164 0.020 0.458 412 F N -0.048 119.918 119.950 0.027 0.000 2.459 412 F HA -0.177 4.504 4.527 0.017 -0.144 0.346 412 F C 0.237 176.038 175.800 0.002 0.000 1.128 412 F CA 0.127 58.139 58.000 0.019 0.000 1.268 412 F CB 0.879 39.896 39.000 0.029 0.000 1.161 412 F HN -0.607 8.003 8.300 0.534 0.011 0.583 413 G N 0.735 109.572 108.800 0.061 0.000 3.310 413 G HA2 0.227 4.214 3.960 0.046 0.000 0.174 413 G HA3 0.227 4.179 3.960 -0.013 0.000 0.174 413 G C -0.852 174.047 174.900 -0.002 0.000 1.097 413 G CA -0.146 44.967 45.100 0.022 0.000 0.795 413 G HN -0.182 8.255 8.290 -0.063 -0.186 0.670 414 D N 0.126 120.505 120.400 -0.035 0.000 2.232 414 D HA -0.094 4.523 4.640 -0.039 0.000 0.220 414 D C 1.799 178.058 176.300 -0.069 0.000 0.982 414 D CA 2.501 56.473 54.000 -0.047 0.000 0.892 414 D CB -0.361 40.410 40.800 -0.048 0.000 1.040 414 D HN 0.073 8.420 8.370 -0.039 0.000 0.463 415 Q N -0.500 119.255 119.800 -0.076 0.000 2.045 415 Q HA -0.391 3.902 4.340 -0.077 0.000 0.206 415 Q C 1.849 177.785 176.000 -0.108 0.000 0.991 415 Q CA 3.593 59.345 55.803 -0.085 0.000 0.851 415 Q CB -0.286 28.404 28.738 -0.079 0.000 0.911 415 Q HN 0.246 8.475 8.270 -0.068 0.000 0.418 416 D N -2.014 118.289 120.400 -0.162 0.000 2.230 416 D HA -0.405 4.072 4.640 -0.271 0.000 0.189 416 D C 2.101 178.310 176.300 -0.152 0.000 1.006 416 D CA 3.099 56.932 54.000 -0.278 0.000 0.853 416 D CB -0.856 39.599 40.800 -0.575 0.000 0.959 416 D HN 0.079 8.356 8.370 -0.155 0.000 0.449 417 L N -1.489 119.698 121.223 -0.059 0.000 2.021 417 L HA -0.320 4.117 4.340 0.163 0.000 0.215 417 L C 1.949 178.797 176.870 -0.038 0.000 1.074 417 L CA 2.782 57.624 54.840 0.004 0.000 0.760 417 L CB -0.005 42.003 42.059 -0.085 0.000 0.889 417 L HN -0.583 7.610 8.230 -0.063 0.000 0.433 418 L N -1.860 119.317 121.223 -0.078 0.000 1.989 418 L HA -0.442 3.838 4.340 -0.101 0.000 0.211 418 L C 1.552 178.435 176.870 0.022 0.000 1.071 418 L CA 3.352 58.155 54.840 -0.062 0.000 0.749 418 L CB -0.388 41.622 42.059 -0.081 0.000 0.890 418 L HN -0.341 7.743 8.230 -0.090 0.092 0.431 419 Q N -2.749 117.051 119.800 -0.000 0.000 2.500 419 Q HA -0.288 4.064 4.340 0.020 0.000 0.213 419 Q C 1.999 178.047 176.000 0.079 0.000 0.974 419 Q CA 2.391 58.204 55.803 0.016 0.000 0.918 419 Q CB -0.035 28.682 28.738 -0.034 0.000 0.980 419 Q HN -0.062 8.184 8.270 -0.040 0.000 0.505 420 M N -0.807 118.887 119.600 0.156 0.000 2.394 420 M HA -0.122 4.454 4.480 0.160 0.000 0.266 420 M C 0.216 176.773 176.300 0.428 0.000 1.098 420 M CA 2.276 57.736 55.300 0.267 0.000 1.149 420 M CB 0.525 33.346 32.600 0.367 0.000 1.369 420 M HN -0.240 7.920 8.290 0.130 0.208 0.450 421 F N -3.225 116.801 119.950 0.127 0.000 2.678 421 F HA 0.107 4.861 4.527 0.378 0.000 0.291 421 F C 1.291 177.247 175.800 0.260 0.000 1.123 421 F CA 0.741 58.883 58.000 0.237 0.000 1.395 421 F CB 0.828 39.912 39.000 0.140 0.000 1.121 421 F HN -0.662 7.839 8.300 0.508 0.104 0.592 422 M N 1.164 120.927 119.600 0.272 0.000 2.089 422 M HA -0.202 4.506 4.480 0.064 -0.190 0.257 422 M C -0.138 176.237 176.300 0.125 0.000 1.071 422 M CA 5.882 61.255 55.300 0.123 0.000 1.096 422 M CB -2.185 30.445 32.600 0.049 0.000 1.330 422 M HN -0.036 8.402 8.290 0.247 0.000 0.403 423 P HA -0.255 4.137 4.420 -0.047 0.000 0.217 423 P C 0.998 178.252 177.300 -0.078 0.000 1.151 423 P CA 2.492 65.570 63.100 -0.036 0.000 0.849 423 P CB -0.472 31.148 31.700 -0.133 0.000 0.787 424 F N -4.426 115.552 119.950 0.047 0.000 2.259 424 F HA -0.204 4.343 4.527 0.033 0.000 0.298 424 F C 0.182 176.074 175.800 0.153 0.000 1.088 424 F CA 1.629 59.674 58.000 0.076 0.000 1.358 424 F CB 0.793 39.827 39.000 0.055 0.000 1.040 424 F HN -0.480 7.967 8.300 0.447 0.121 0.505 425 G N -5.251 103.748 108.800 0.331 0.000 2.320 425 G HA2 -0.017 4.017 3.960 0.123 0.000 0.296 425 G HA3 -0.017 4.132 3.960 0.314 0.000 0.296 425 G C -3.022 171.862 174.900 -0.027 0.000 1.306 425 G CA -0.890 44.325 45.100 0.191 0.000 0.836 425 G HN -0.731 7.618 8.290 0.319 0.132 0.517 426 N N 1.466 120.103 118.700 -0.105 0.000 2.466 426 N HA -0.082 4.574 4.740 -0.140 0.000 0.263 426 N C -0.560 174.699 175.510 -0.419 0.000 1.178 426 N CA 0.188 53.127 53.050 -0.185 0.000 0.983 426 N CB -0.462 37.963 38.487 -0.103 0.000 1.331 426 N HN 0.164 8.526 8.380 -0.031 0.000 0.500 427 V N 5.136 124.752 119.914 -0.497 0.000 2.540 427 V HA -0.330 3.049 4.120 -1.233 0.000 0.297 427 V C 0.001 175.880 176.094 -0.357 0.000 1.024 427 V CA 1.463 63.377 62.300 -0.644 0.000 1.105 427 V CB 0.300 31.893 31.823 -0.382 0.000 0.938 427 V HN -0.134 7.864 8.190 -0.319 0.000 0.482 428 V N 7.194 126.921 119.914 -0.312 0.000 2.346 428 V HA -0.099 3.936 4.120 -0.141 0.000 0.244 428 V C -0.070 175.935 176.094 -0.149 0.000 1.037 428 V CA 1.645 63.845 62.300 -0.166 0.000 1.029 428 V CB 0.798 32.566 31.823 -0.092 0.000 0.663 428 V HN 0.448 8.407 8.190 -0.384 0.000 0.454 429 S N -3.688 111.890 115.700 -0.203 0.000 2.526 429 S HA 0.150 4.538 4.470 -0.137 0.000 0.293 429 S C -1.853 172.561 174.600 -0.309 0.000 1.092 429 S CA -1.316 56.757 58.200 -0.212 0.000 0.980 429 S CB 2.210 65.290 63.200 -0.199 0.000 1.048 429 S HN -0.475 7.691 8.310 -0.239 0.000 0.483 430 A N 1.140 123.825 122.820 -0.226 0.000 2.541 430 A HA 0.625 4.939 4.320 -0.353 -0.206 0.285 430 A C -2.573 174.933 177.584 -0.130 0.000 1.058 430 A CA 0.000 51.892 52.037 -0.243 0.000 0.886 430 A CB 2.499 21.360 19.000 -0.230 0.000 1.411 430 A HN 0.460 8.523 8.150 -0.145 0.000 0.403 431 K N 3.083 123.437 120.400 -0.075 0.000 2.533 431 K HA 0.611 4.912 4.320 -0.032 0.000 0.272 431 K C -2.753 173.889 176.600 0.069 0.000 0.985 431 K CA -1.366 54.925 56.287 0.006 0.000 0.876 431 K CB 4.800 37.331 32.500 0.053 0.000 1.452 431 K HN 0.478 8.662 8.250 -0.111 0.000 0.439 432 V N 0.320 120.265 119.914 0.051 0.000 2.769 432 V HA 0.093 4.297 4.120 0.140 0.000 0.312 432 V C -1.224 174.909 176.094 0.065 0.000 1.061 432 V CA -1.299 61.046 62.300 0.074 0.000 0.931 432 V CB 2.543 34.361 31.823 -0.008 0.000 1.010 432 V HN 0.171 8.359 8.190 -0.004 0.000 0.433 433 F N 4.592 124.317 119.950 -0.374 0.000 2.377 433 F HA 0.166 4.587 4.527 -0.177 0.000 0.328 433 F C -0.395 175.204 175.800 -0.335 0.000 1.094 433 F CA -0.955 56.808 58.000 -0.395 0.000 1.093 433 F CB 2.174 40.728 39.000 -0.742 0.000 1.214 433 F HN 0.060 8.331 8.300 -0.049 0.000 0.518 434 I N 0.803 121.340 120.570 -0.054 0.000 2.608 434 I HA 0.048 4.295 4.170 -0.052 -0.108 0.295 434 I C -0.970 175.157 176.117 0.017 0.000 1.049 434 I CA -2.414 58.863 61.300 -0.038 0.000 1.063 434 I CB 3.319 41.291 38.000 -0.047 0.000 1.248 434 I HN -0.025 8.144 8.210 -0.067 0.000 0.424 435 D N 6.654 127.069 120.400 0.025 0.000 2.399 435 D HA 0.010 4.703 4.640 0.088 0.000 0.241 435 D C -0.106 176.217 176.300 0.039 0.000 1.133 435 D CA 0.541 54.573 54.000 0.053 0.000 0.890 435 D CB 1.250 42.078 40.800 0.047 0.000 1.201 435 D HN 0.359 8.613 8.370 0.007 0.121 0.432 436 K N 2.378 122.807 120.400 0.048 0.000 2.374 436 K HA 0.038 4.371 4.320 0.023 0.000 0.196 436 K C -0.290 176.326 176.600 0.027 0.000 1.023 436 K CA 1.649 57.956 56.287 0.033 0.000 1.103 436 K CB 0.391 32.915 32.500 0.039 0.000 0.848 436 K HN 0.441 8.730 8.250 0.065 0.000 0.528 437 Q N -3.052 116.766 119.800 0.029 0.000 2.580 437 Q HA 0.000 4.352 4.340 0.020 0.000 0.239 437 Q C 0.632 176.643 176.000 0.020 0.000 0.873 437 Q CA 1.515 57.332 55.803 0.023 0.000 0.951 437 Q CB 0.502 29.256 28.738 0.026 0.000 1.172 437 Q HN -0.084 8.133 8.270 0.035 0.074 0.616 438 T N -5.175 109.392 114.554 0.022 0.000 3.086 438 T HA 0.039 4.399 4.350 0.016 0.000 0.250 438 T C -0.319 174.389 174.700 0.014 0.000 1.074 438 T CA -0.903 61.208 62.100 0.019 0.000 0.988 438 T CB 0.241 69.122 68.868 0.022 0.000 0.988 438 T HN -0.250 8.007 8.240 0.028 0.000 0.530 439 N N -2.133 116.575 118.700 0.013 0.000 2.696 439 N HA -0.414 4.497 4.740 0.004 -0.168 0.249 439 N C -1.678 173.834 175.510 0.003 0.000 1.090 439 N CA 0.938 53.992 53.050 0.006 0.000 0.716 439 N CB -1.887 36.602 38.487 0.003 0.000 1.020 439 N HN -0.274 8.049 8.380 0.017 0.067 0.548 440 L N -2.279 118.948 121.223 0.007 0.000 2.354 440 L HA 0.178 4.519 4.340 0.001 0.000 0.264 440 L C 0.533 177.401 176.870 -0.003 0.000 1.008 440 L CA -2.129 52.714 54.840 0.005 0.000 0.819 440 L CB 3.205 45.273 42.059 0.014 0.000 1.339 440 L HN -0.929 7.280 8.230 0.012 0.029 0.420 441 S N 0.956 116.650 115.700 -0.011 0.000 2.643 441 S HA -0.339 4.278 4.470 -0.063 -0.185 0.310 441 S C 1.141 175.712 174.600 -0.048 0.000 1.253 441 S CA 1.909 60.086 58.200 -0.038 0.000 1.047 441 S CB 0.315 63.507 63.200 -0.013 0.000 0.767 441 S HN 0.471 8.780 8.310 -0.002 0.000 0.498 442 K N 5.539 125.853 120.400 -0.144 0.000 2.551 442 K HA -0.095 4.424 4.320 0.026 -0.183 0.192 442 K C -0.899 175.708 176.600 0.011 0.000 1.027 442 K CA 0.662 56.888 56.287 -0.101 0.000 1.059 442 K CB -0.339 31.988 32.500 -0.288 0.000 0.831 442 K HN 0.542 8.537 8.250 -0.230 0.116 0.508 443 C N -5.846 113.445 119.300 -0.016 0.000 4.456 443 C HA -0.319 4.269 4.460 0.060 -0.092 0.288 443 C C -1.497 173.618 174.990 0.207 0.000 1.374 443 C CA 0.714 59.782 59.018 0.083 0.000 1.956 443 C CB -2.555 25.240 27.740 0.092 0.000 1.255 443 C HN -0.321 7.756 8.230 -0.059 0.117 0.788 444 F N -4.630 115.374 119.950 0.089 0.000 2.672 444 F HA 0.625 5.278 4.527 0.004 -0.124 0.311 444 F C -2.564 173.238 175.800 0.004 0.000 1.113 444 F CA -2.060 55.961 58.000 0.035 0.000 0.996 444 F CB 2.765 41.846 39.000 0.135 0.000 1.286 444 F HN -0.824 7.296 8.300 -0.250 0.030 0.441 445 G N -0.634 108.249 108.800 0.138 0.000 2.642 445 G HA2 0.652 4.746 3.960 0.219 0.000 0.293 445 G HA3 0.652 4.661 3.960 0.016 -0.039 0.293 445 G C -3.462 171.467 174.900 0.048 0.000 1.341 445 G CA -1.646 43.520 45.100 0.110 0.000 0.916 445 G HN 0.414 8.635 8.290 0.066 0.109 0.474 446 F N 0.814 120.688 119.950 -0.127 0.000 2.432 446 F HA 0.781 4.837 4.527 -0.935 -0.091 0.329 446 F C -2.138 173.399 175.800 -0.439 0.000 1.076 446 F CA -2.290 55.409 58.000 -0.502 0.000 1.018 446 F CB 3.860 42.658 39.000 -0.338 0.000 1.201 446 F HN 0.489 8.858 8.300 0.283 0.101 0.489 447 V N 3.275 122.258 119.914 -1.551 0.000 3.147 447 V HA 0.356 4.021 4.120 -0.947 -0.113 0.299 447 V C -2.295 173.167 176.094 -1.054 0.000 1.302 447 V CA -0.957 60.679 62.300 -1.107 0.000 1.015 447 V CB 4.851 36.241 31.823 -0.722 0.000 1.086 447 V HN 0.878 7.881 8.190 -1.980 0.000 0.437 448 S N 0.422 115.802 115.700 -0.533 0.000 2.550 448 S HA 0.378 4.805 4.470 -0.073 0.000 0.270 448 S C -2.206 172.462 174.600 0.113 0.000 1.145 448 S CA -0.322 57.775 58.200 -0.171 0.000 0.852 448 S CB 3.626 66.708 63.200 -0.197 0.000 1.119 448 S HN -0.035 8.007 8.310 -0.446 0.000 0.465 449 Y N 0.945 121.199 120.300 -0.076 0.000 2.699 449 Y HA 0.237 4.768 4.550 -0.033 0.000 0.326 449 Y C 0.308 176.203 175.900 -0.008 0.000 1.141 449 Y CA -0.831 57.253 58.100 -0.027 0.000 1.246 449 Y CB 3.174 41.636 38.460 0.004 0.000 1.426 449 Y HN 0.115 8.567 8.280 0.285 0.000 0.559 450 D N -1.117 119.376 120.400 0.154 0.000 2.347 450 D HA -0.124 4.553 4.640 0.061 0.000 0.213 450 D C -1.497 174.864 176.300 0.101 0.000 0.985 450 D CA 1.110 55.163 54.000 0.088 0.000 0.879 450 D CB 0.560 41.393 40.800 0.054 0.000 0.919 450 D HN 0.484 8.961 8.370 0.178 0.000 0.526 451 N N -5.279 113.503 118.700 0.138 0.000 2.859 451 N HA 0.140 4.928 4.740 0.080 0.000 0.250 451 N C -2.204 173.355 175.510 0.081 0.000 1.341 451 N CA -1.840 51.267 53.050 0.095 0.000 0.881 451 N CB -0.178 38.355 38.487 0.077 0.000 1.516 451 N HN -0.526 7.927 8.380 0.209 0.053 0.503 452 P HA 0.062 4.489 4.420 0.012 0.000 0.241 452 P C -0.432 176.867 177.300 -0.001 0.000 1.191 452 P CA 1.154 64.267 63.100 0.022 0.000 0.771 452 P CB 0.170 31.889 31.700 0.031 0.000 0.929 453 V N -0.426 119.497 119.914 0.015 0.000 2.535 453 V HA -0.173 3.948 4.120 0.002 0.000 0.246 453 V C 2.135 178.227 176.094 -0.004 0.000 1.045 453 V CA 3.049 65.355 62.300 0.010 0.000 1.058 453 V CB -0.545 31.295 31.823 0.027 0.000 0.689 453 V HN -0.221 7.919 8.190 0.034 0.071 0.461 454 S N 0.487 116.195 115.700 0.014 0.000 2.388 454 S HA -0.240 4.251 4.470 0.034 0.000 0.223 454 S C 1.201 175.643 174.600 -0.263 0.000 1.034 454 S CA 3.337 61.546 58.200 0.016 0.000 0.963 454 S CB -0.121 63.212 63.200 0.222 0.000 0.827 454 S HN -0.556 7.995 8.310 0.047 -0.213 0.481 455 A N 0.368 122.942 122.820 -0.410 0.000 1.986 455 A HA -0.297 3.032 4.320 -1.652 0.000 0.220 455 A C 1.807 179.129 177.584 -0.437 0.000 1.171 455 A CA 2.998 54.593 52.037 -0.735 0.000 0.640 455 A CB -0.804 17.987 19.000 -0.348 0.000 0.811 455 A HN -0.549 7.500 8.150 -0.169 0.000 0.451 456 Q N -2.024 117.638 119.800 -0.230 0.000 2.079 456 Q HA -0.369 3.887 4.340 -0.140 0.000 0.200 456 Q C 2.146 178.053 176.000 -0.155 0.000 0.974 456 Q CA 3.056 58.770 55.803 -0.148 0.000 0.840 456 Q CB -0.356 28.338 28.738 -0.072 0.000 0.898 456 Q HN -0.271 7.868 8.270 -0.176 0.026 0.430 457 A N -0.644 122.105 122.820 -0.119 0.000 1.940 457 A HA -0.293 4.236 4.320 0.014 -0.201 0.221 457 A C 1.720 179.247 177.584 -0.097 0.000 1.190 457 A CA 2.896 54.920 52.037 -0.021 0.000 0.647 457 A CB -0.921 18.128 19.000 0.082 0.000 0.821 457 A HN -0.603 7.396 8.150 -0.113 0.083 0.457 458 A N -1.919 120.645 122.820 -0.427 0.000 1.828 458 A HA -0.360 2.657 4.320 -2.172 0.000 0.215 458 A C 1.830 178.999 177.584 -0.692 0.000 1.203 458 A CA 2.786 54.155 52.037 -1.113 0.000 0.614 458 A CB -0.466 17.835 19.000 -1.165 0.000 0.844 458 A HN -0.881 7.006 8.150 -0.419 0.011 0.445 459 I N -1.189 119.133 120.570 -0.412 0.000 2.143 459 I HA -0.712 3.338 4.170 -0.201 0.000 0.245 459 I C 2.614 178.652 176.117 -0.131 0.000 1.068 459 I CA 4.007 65.182 61.300 -0.209 0.000 1.326 459 I CB -0.451 37.486 38.000 -0.105 0.000 1.028 459 I HN -0.647 7.327 8.210 -0.394 0.000 0.412 460 Q N -1.309 118.429 119.800 -0.104 0.000 2.142 460 Q HA -0.446 3.881 4.340 -0.022 0.000 0.213 460 Q C 1.760 177.763 176.000 0.005 0.000 1.004 460 Q CA 3.352 59.137 55.803 -0.030 0.000 0.883 460 Q CB -0.094 28.643 28.738 -0.001 0.000 0.939 460 Q HN 0.333 8.520 8.270 -0.132 0.004 0.413 461 S N -3.567 112.147 115.700 0.023 0.000 2.517 461 S HA -0.081 4.446 4.470 0.096 0.000 0.228 461 S C 0.933 175.596 174.600 0.105 0.000 1.060 461 S CA 2.402 60.670 58.200 0.112 0.000 0.937 461 S CB 1.094 64.458 63.200 0.273 0.000 0.840 461 S HN -0.267 7.930 8.310 -0.029 0.095 0.546 462 M N -1.298 118.276 119.600 -0.042 0.000 2.103 462 M HA -0.331 4.211 4.480 0.103 0.000 0.255 462 M C 0.002 176.333 176.300 0.051 0.000 1.074 462 M CA -0.020 55.240 55.300 -0.068 0.000 1.090 462 M CB -0.356 31.966 32.600 -0.463 0.000 1.325 462 M HN -0.027 8.044 8.290 -0.222 0.086 0.403 463 N N -0.474 118.224 118.700 -0.005 0.000 2.355 463 N HA -0.431 4.334 4.740 0.042 0.000 0.282 463 N C 0.612 176.151 175.510 0.049 0.000 1.374 463 N CA 1.817 54.883 53.050 0.027 0.000 0.929 463 N CB -0.146 38.344 38.487 0.006 0.000 1.278 463 N HN -0.255 7.951 8.380 -0.067 0.134 0.491 464 G N 3.056 111.893 108.800 0.061 0.000 2.142 464 G HA2 -0.423 3.647 3.960 0.012 0.000 0.225 464 G HA3 -0.423 3.545 3.960 0.012 0.000 0.225 464 G C -1.119 173.823 174.900 0.070 0.000 1.015 464 G CA -0.006 45.117 45.100 0.038 0.000 0.716 464 G HN -0.012 8.319 8.290 0.069 0.000 0.508 465 F N 2.328 122.269 119.950 -0.015 0.000 2.506 465 F HA -0.131 4.399 4.527 0.006 0.000 0.369 465 F C -0.829 174.967 175.800 -0.006 0.000 1.114 465 F CA -0.318 57.681 58.000 -0.001 0.000 1.121 465 F CB 0.872 39.879 39.000 0.011 0.000 1.104 465 F HN 0.164 8.616 8.300 0.254 0.000 0.564 466 Q N 9.144 128.750 119.800 -0.324 0.000 2.301 466 Q HA -0.117 4.337 4.340 -0.055 -0.147 0.262 466 Q C -1.349 174.559 176.000 -0.154 0.000 1.168 466 Q CA 0.368 56.053 55.803 -0.196 0.000 0.908 466 Q CB -0.362 28.251 28.738 -0.209 0.000 1.348 466 Q HN 0.322 8.324 8.270 -0.447 0.000 0.441 467 I N 7.486 128.121 120.570 0.108 0.000 2.441 467 I HA 0.256 4.587 4.170 0.267 0.000 0.295 467 I C -0.556 175.610 176.117 0.082 0.000 0.994 467 I CA -1.506 59.912 61.300 0.196 0.000 1.144 467 I CB 2.077 40.196 38.000 0.198 0.000 1.314 467 I HN 0.617 8.806 8.210 0.107 0.086 0.445 468 G N 6.974 115.829 108.800 0.092 0.000 3.434 468 G HA2 -0.441 3.566 3.960 0.078 0.000 0.343 468 G HA3 -0.441 3.557 3.960 0.064 0.000 0.343 468 G C 0.136 175.060 174.900 0.040 0.000 1.240 468 G CA 2.263 47.403 45.100 0.067 0.000 0.996 468 G HN 0.443 8.813 8.290 0.133 0.000 0.650 469 M N 2.231 121.851 119.600 0.034 0.000 2.268 469 M HA 0.163 4.652 4.480 0.015 0.000 0.355 469 M C -1.168 175.145 176.300 0.022 0.000 0.938 469 M CA 0.072 55.386 55.300 0.023 0.000 1.025 469 M CB 2.515 35.131 32.600 0.027 0.000 1.773 469 M HN -0.084 8.229 8.290 0.037 0.000 0.613 470 K N -1.390 119.027 120.400 0.029 0.000 2.261 470 K HA 0.333 4.668 4.320 0.026 0.000 0.242 470 K C -2.356 174.263 176.600 0.031 0.000 1.083 470 K CA -2.170 54.138 56.287 0.035 0.000 0.880 470 K CB 2.755 35.292 32.500 0.061 0.000 1.353 470 K HN -0.145 8.124 8.250 0.033 0.000 0.486 471 R N -1.372 119.144 120.500 0.028 0.000 2.787 471 R HA 0.174 4.684 4.340 0.042 -0.144 0.271 471 R C -0.674 175.652 176.300 0.042 0.000 0.993 471 R CA -1.228 54.886 56.100 0.023 0.000 0.993 471 R CB 2.342 32.628 30.300 -0.022 0.000 1.155 471 R HN 0.040 8.327 8.270 0.028 0.000 0.486 472 L N -0.992 120.284 121.223 0.088 0.000 2.352 472 L HA 0.241 4.652 4.340 0.118 0.000 0.269 472 L C -1.485 175.421 176.870 0.060 0.000 1.034 472 L CA -1.388 53.515 54.840 0.105 0.000 0.806 472 L CB 2.797 44.946 42.059 0.149 0.000 1.244 472 L HN -0.005 8.273 8.230 0.126 0.028 0.447 473 K N 1.222 121.694 120.400 0.119 0.000 2.616 473 K HA 0.311 4.677 4.320 0.076 0.000 0.241 473 K C -2.208 174.553 176.600 0.268 0.000 0.961 473 K CA -0.904 55.471 56.287 0.147 0.000 0.942 473 K CB 1.701 34.264 32.500 0.105 0.000 1.153 473 K HN -0.082 8.287 8.250 0.198 0.000 0.452 474 V N 5.894 125.918 119.914 0.184 0.000 2.513 474 V HA 0.739 5.234 4.120 0.188 -0.263 0.299 474 V C -0.889 175.312 176.094 0.177 0.000 1.035 474 V CA -1.886 60.522 62.300 0.180 0.000 0.889 474 V CB 2.111 34.017 31.823 0.139 0.000 0.988 474 V HN 0.370 8.635 8.190 0.125 0.000 0.440 475 Q N 5.257 125.198 119.800 0.235 0.000 2.352 475 Q HA 0.268 4.687 4.340 0.132 0.000 0.270 475 Q C -1.984 174.177 176.000 0.267 0.000 1.006 475 Q CA -1.217 54.710 55.803 0.208 0.000 0.880 475 Q CB 4.213 33.073 28.738 0.203 0.000 1.392 475 Q HN 0.137 8.566 8.270 0.264 0.000 0.401 476 L N 0.733 122.072 121.223 0.193 0.000 2.319 476 L HA 0.297 4.911 4.340 0.374 -0.050 0.280 476 L C -0.647 176.353 176.870 0.216 0.000 1.099 476 L CA -0.748 54.238 54.840 0.244 0.000 0.828 476 L CB 0.965 43.106 42.059 0.137 0.000 1.150 476 L HN -0.108 8.197 8.230 0.125 0.000 0.442 477 K N 3.626 124.209 120.400 0.306 0.000 2.397 477 K HA -0.372 3.895 4.320 -0.088 0.000 0.263 477 K C -0.010 176.626 176.600 0.061 0.000 1.143 477 K CA 0.933 57.274 56.287 0.091 0.000 1.207 477 K CB 0.054 32.654 32.500 0.166 0.000 0.804 477 K HN 0.379 8.989 8.250 0.600 0.000 0.494 478 R N 3.609 124.110 120.500 0.003 0.000 2.802 478 R HA -0.353 3.999 4.340 0.020 0.000 0.264 478 R C -0.241 176.066 176.300 0.012 0.000 0.996 478 R CA 1.739 57.842 56.100 0.005 0.000 1.123 478 R CB 0.482 30.769 30.300 -0.022 0.000 0.996 478 R HN 0.065 8.313 8.270 -0.038 0.000 0.444 479 S N 1.554 117.262 115.700 0.014 0.000 2.736 479 S HA 0.176 4.655 4.470 0.015 0.000 0.285 479 S C -0.432 174.174 174.600 0.009 0.000 1.163 479 S CA -0.200 58.010 58.200 0.017 0.000 1.025 479 S CB 1.564 64.783 63.200 0.031 0.000 1.030 479 S HN 0.164 8.481 8.310 0.012 0.000 0.486 480 K N 4.253 124.655 120.400 0.004 0.000 1.973 480 K HA -0.123 4.196 4.320 -0.002 0.000 0.210 480 K C -0.202 176.401 176.600 0.005 0.000 1.045 480 K CA 1.389 57.676 56.287 0.001 0.000 0.937 480 K CB 0.286 32.784 32.500 -0.003 0.000 0.721 480 K HN 0.442 8.694 8.250 0.003 0.000 0.438 481 N N -0.088 118.616 118.700 0.008 0.000 2.476 481 N HA 0.031 4.776 4.740 0.008 0.000 0.257 481 N C -1.555 173.964 175.510 0.014 0.000 0.970 481 N CA -0.662 52.394 53.050 0.009 0.000 0.938 481 N CB 0.119 38.611 38.487 0.008 0.000 1.144 481 N HN -0.266 8.119 8.380 0.008 0.000 0.500 482 D N 2.980 123.390 120.400 0.015 0.000 2.453 482 D HA 0.107 4.760 4.640 0.023 0.000 0.238 482 D C -0.579 175.731 176.300 0.018 0.000 1.088 482 D CA -0.395 53.617 54.000 0.020 0.000 0.854 482 D CB 1.124 41.937 40.800 0.022 0.000 1.076 482 D HN 0.326 8.704 8.370 0.013 0.000 0.533 483 S N 4.377 120.088 115.700 0.018 0.000 2.464 483 S HA 0.098 4.577 4.470 0.015 0.000 0.313 483 S C -0.437 174.174 174.600 0.018 0.000 1.078 483 S CA -0.077 58.133 58.200 0.016 0.000 1.096 483 S CB 0.619 63.828 63.200 0.015 0.000 1.032 483 S HN 0.371 8.693 8.310 0.020 0.000 0.498 484 K N 5.770 126.180 120.400 0.018 0.000 2.300 484 K HA 0.193 4.525 4.320 0.021 0.000 0.264 484 K C -0.167 176.443 176.600 0.016 0.000 1.083 484 K CA -0.642 55.657 56.287 0.019 0.000 0.958 484 K CB 0.404 32.916 32.500 0.019 0.000 1.318 484 K HN 0.399 8.658 8.250 0.016 0.000 0.448 485 S N 4.584 120.294 115.700 0.016 0.000 3.232 485 S HA -0.090 4.387 4.470 0.013 0.000 0.298 485 S C 0.466 175.074 174.600 0.014 0.000 1.159 485 S CA 0.078 58.287 58.200 0.014 0.000 1.240 485 S CB -0.239 62.970 63.200 0.014 0.000 1.584 485 S HN 0.406 8.727 8.310 0.018 0.000 0.558 486 G N 3.747 112.555 108.800 0.013 0.000 2.666 486 G HA2 0.271 4.239 3.960 0.014 0.000 0.207 486 G HA3 0.271 4.238 3.960 0.013 0.000 0.207 486 G C -2.121 172.785 174.900 0.011 0.000 1.481 486 G CA -1.102 44.006 45.100 0.013 0.000 1.071 486 G HN -0.133 8.147 8.290 0.013 0.018 0.572 487 P HA 0.152 4.578 4.420 0.009 0.000 0.281 487 P C -1.153 176.152 177.300 0.008 0.000 1.252 487 P CA -0.031 63.075 63.100 0.009 0.000 0.778 487 P CB 0.208 31.913 31.700 0.009 0.000 0.895 488 S N 2.582 118.287 115.700 0.008 0.000 2.715 488 S HA 0.122 4.596 4.470 0.007 0.000 0.307 488 S C -0.607 173.997 174.600 0.006 0.000 1.119 488 S CA -0.950 57.254 58.200 0.007 0.000 0.937 488 S CB 2.335 65.540 63.200 0.007 0.000 1.150 488 S HN -0.153 8.162 8.310 0.008 0.000 0.521 489 S N 0.215 115.919 115.700 0.006 0.000 3.425 489 S HA -0.211 4.262 4.470 0.005 0.000 0.377 489 S C -0.198 174.405 174.600 0.005 0.000 0.989 489 S CA 0.281 58.484 58.200 0.005 0.000 1.183 489 S CB -1.151 62.052 63.200 0.005 0.000 0.908 489 S HN 0.116 8.430 8.310 0.006 0.000 0.472 490 G N 0.000 108.803 108.800 0.005 0.000 5.446 490 G HA2 0.000 nan 3.960 nan 0.000 0.244 490 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 490 G CA 0.000 45.103 45.100 0.005 0.000 0.502 490 G HN 0.000 8.281 8.290 0.006 0.012 0.925