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 3f1n_1_B DATA FIRST_RESID 357 DATA SEQUENCE VCQPTRFISR HNIEGIFTFV DHRCVATVGY QPQELLGKNI VEFCHPEDQQ DATA SEQUENCE LLRDSFQQVV KLKGQVLSVM FRFRSKNQEW LWMRTSSFTF QNPYSDEIEY DATA SEQUENCE IICTNTNVKN SS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 357 V HA 0.000 4.124 4.120 0.007 0.000 0.244 357 V C 0.000 176.100 176.094 0.010 0.000 1.182 357 V CA 0.000 62.305 62.300 0.008 0.000 1.235 357 V CB 0.000 31.828 31.823 0.008 0.000 1.184 358 C N 3.767 123.073 119.300 0.010 0.000 2.555 358 C HA 0.126 4.593 4.460 0.012 0.000 0.385 358 C C -0.242 174.757 174.990 0.014 0.000 1.296 358 C CA -0.169 58.856 59.018 0.012 0.000 1.757 358 C CB -0.075 27.672 27.740 0.012 0.000 2.445 358 C HN 0.016 8.252 8.230 0.009 0.000 0.571 359 Q N 7.092 126.902 119.800 0.017 0.000 2.311 359 Q HA 0.144 4.496 4.340 0.020 0.000 0.272 359 Q C -1.624 174.390 176.000 0.023 0.000 1.012 359 Q CA -1.510 54.305 55.803 0.020 0.000 0.891 359 Q CB 0.023 28.775 28.738 0.023 0.000 1.201 359 Q HN 0.343 8.623 8.270 0.016 0.000 0.391 360 P HA 0.089 4.525 4.420 0.026 0.000 0.269 360 P C -0.902 176.418 177.300 0.035 0.000 1.209 360 P CA -0.246 62.870 63.100 0.028 0.000 0.776 360 P CB 1.154 32.870 31.700 0.026 0.000 0.876 361 T N 5.043 119.619 114.554 0.037 0.000 2.728 361 T HA 0.104 4.483 4.350 0.048 0.000 0.296 361 T C -1.121 173.618 174.700 0.065 0.000 0.940 361 T CA 0.659 62.787 62.100 0.047 0.000 1.013 361 T CB 0.494 69.383 68.868 0.036 0.000 0.912 361 T HN 0.249 8.509 8.240 0.034 0.000 0.484 362 R N 4.196 124.751 120.500 0.092 0.000 2.764 362 R HA 0.969 5.565 4.340 0.093 -0.200 0.270 362 R C -2.382 174.045 176.300 0.211 0.000 1.014 362 R CA -1.631 54.532 56.100 0.104 0.000 0.904 362 R CB 3.724 34.051 30.300 0.044 0.000 1.236 362 R HN 0.017 8.344 8.270 0.094 0.000 0.466 363 F N -5.193 114.771 119.950 0.023 0.000 2.631 363 F HA 0.502 5.179 4.527 0.051 -0.119 0.308 363 F C -2.748 173.111 175.800 0.098 0.000 1.097 363 F CA -2.499 55.526 58.000 0.042 0.000 0.952 363 F CB 2.553 41.547 39.000 -0.010 0.000 1.307 363 F HN 0.040 8.277 8.300 -0.105 0.000 0.450 364 I N 1.228 121.921 120.570 0.205 0.000 2.440 364 I HA 0.568 4.952 4.170 0.051 -0.184 0.294 364 I C -0.463 175.846 176.117 0.320 0.000 0.995 364 I CA -0.673 60.734 61.300 0.178 0.000 1.306 364 I CB 1.927 40.071 38.000 0.240 0.000 1.407 364 I HN 0.035 8.751 8.210 0.310 -0.319 0.501 365 S N 3.377 119.244 115.700 0.279 0.000 2.595 365 S HA 0.759 5.624 4.470 0.423 -0.141 0.281 365 S C -1.761 173.021 174.600 0.303 0.000 1.117 365 S CA -1.750 56.680 58.200 0.384 0.000 0.873 365 S CB 3.546 67.084 63.200 0.563 0.000 1.108 365 S HN 0.362 8.788 8.310 0.193 0.000 0.477 366 R N 1.395 122.025 120.500 0.216 0.000 2.562 366 R HA 0.862 5.486 4.340 0.171 -0.181 0.298 366 R C -1.433 174.786 176.300 -0.135 0.000 0.961 366 R CA -1.606 54.553 56.100 0.097 0.000 0.881 366 R CB 3.275 33.564 30.300 -0.018 0.000 1.159 366 R HN 0.170 8.589 8.270 0.249 0.000 0.450 367 H N 4.313 123.460 119.070 0.128 0.000 2.768 367 H HA 1.050 5.887 4.556 0.083 -0.231 0.371 367 H C -0.044 175.378 175.328 0.155 0.000 1.151 367 H CA -1.771 54.351 56.048 0.123 0.000 1.165 367 H CB 4.599 34.483 29.762 0.203 0.000 1.722 367 H HN 0.582 9.053 8.280 0.319 0.000 0.543 368 N N 1.558 120.386 118.700 0.214 0.000 2.294 368 N HA 0.046 4.921 4.740 0.226 0.000 0.248 368 N C 1.743 177.394 175.510 0.234 0.000 1.300 368 N CA -1.087 52.084 53.050 0.201 0.000 0.925 368 N CB 0.490 39.055 38.487 0.130 0.000 1.188 368 N HN -0.135 8.340 8.380 0.157 0.000 0.512 369 I N -7.295 113.385 120.570 0.183 0.000 2.830 369 I HA -0.197 4.113 4.170 0.233 0.000 0.263 369 I C -0.007 176.208 176.117 0.163 0.000 1.230 369 I CA 2.244 63.654 61.300 0.183 0.000 1.480 369 I CB -0.487 37.584 38.000 0.119 0.000 1.095 369 I HN 0.390 8.693 8.210 0.156 0.000 0.455 370 E N -1.804 118.454 120.200 0.096 0.000 2.427 370 E HA -0.092 4.270 4.350 0.020 0.000 0.196 370 E C 0.561 177.103 176.600 -0.096 0.000 1.028 370 E CA 0.217 56.629 56.400 0.019 0.000 0.864 370 E CB 0.221 29.927 29.700 0.009 0.000 0.813 370 E HN -0.565 7.961 8.360 0.095 -0.110 0.514 371 G N -4.131 104.609 108.800 -0.101 0.000 2.201 371 G HA2 -0.279 3.221 3.960 -0.767 0.000 0.212 371 G HA3 -0.279 3.283 3.960 -0.664 0.000 0.212 371 G C -0.698 174.121 174.900 -0.134 0.000 0.994 371 G CA -0.446 44.384 45.100 -0.449 0.000 0.644 371 G HN -0.296 7.966 8.290 0.059 0.064 0.508 372 I N 2.629 123.204 120.570 0.008 0.000 2.618 372 I HA -0.114 4.271 4.170 0.074 -0.171 0.284 372 I C 0.060 176.213 176.117 0.059 0.000 1.146 372 I CA -0.659 60.680 61.300 0.065 0.000 1.425 372 I CB -1.435 36.606 38.000 0.068 0.000 1.383 372 I HN -0.592 7.866 8.210 0.017 -0.238 0.562 373 F N 7.399 127.354 119.950 0.007 0.000 2.557 373 F HA -0.070 4.414 4.527 -0.607 -0.322 0.384 373 F C 1.286 177.012 175.800 -0.124 0.000 1.057 373 F CA 1.505 59.364 58.000 -0.235 0.000 1.169 373 F CB -0.499 38.419 39.000 -0.138 0.000 1.070 373 F HN 0.284 8.753 8.300 0.281 0.000 0.554 374 T N 1.779 116.352 114.554 0.033 0.000 2.985 374 T HA 0.098 4.488 4.350 0.068 0.000 0.254 374 T C -0.453 174.322 174.700 0.127 0.000 1.021 374 T CA -0.792 61.343 62.100 0.058 0.000 0.957 374 T CB 1.765 70.641 68.868 0.012 0.000 1.047 374 T HN 0.644 8.736 8.240 -0.064 0.109 0.511 375 F N 0.836 120.768 119.950 -0.031 0.000 2.615 375 F HA 0.207 4.728 4.527 -0.009 0.000 0.312 375 F C -3.062 172.775 175.800 0.061 0.000 1.119 375 F CA -0.201 57.793 58.000 -0.009 0.000 0.979 375 F CB 3.705 42.678 39.000 -0.045 0.000 1.266 375 F HN -0.765 7.624 8.300 0.148 0.000 0.444 376 V N 7.013 126.335 119.914 -0.988 0.000 2.482 376 V HA 0.192 4.152 4.120 -0.266 0.000 0.295 376 V C -1.854 173.708 176.094 -0.887 0.000 1.026 376 V CA -1.597 60.319 62.300 -0.640 0.000 0.856 376 V CB 2.692 34.246 31.823 -0.448 0.000 1.001 376 V HN 0.208 7.659 8.190 -1.233 0.000 0.424 377 D N 7.409 127.570 120.400 -0.400 0.000 2.425 377 D HA -0.069 4.516 4.640 -0.090 0.000 0.247 377 D C 0.872 177.135 176.300 -0.061 0.000 1.147 377 D CA 0.125 54.093 54.000 -0.053 0.000 0.879 377 D CB 1.765 42.734 40.800 0.281 0.000 1.179 377 D HN -0.018 8.299 8.370 -0.088 0.000 0.456 378 H N 7.863 126.866 119.070 -0.111 0.000 2.543 378 H HA -0.245 4.196 4.556 -0.191 0.000 0.286 378 H C 1.569 176.827 175.328 -0.117 0.000 1.037 378 H CA 2.687 58.656 56.048 -0.132 0.000 1.250 378 H CB 0.085 29.801 29.762 -0.077 0.000 1.373 378 H HN 0.476 8.839 8.280 0.138 0.000 0.580 379 R N -1.600 118.893 120.500 -0.011 0.000 2.341 379 R HA -0.280 4.040 4.340 -0.033 0.000 0.213 379 R C 1.583 177.766 176.300 -0.194 0.000 1.082 379 R CA 2.525 58.609 56.100 -0.026 0.000 1.017 379 R CB -0.549 29.822 30.300 0.119 0.000 0.860 379 R HN -0.136 8.460 8.270 0.083 -0.276 0.473 380 C N -2.184 116.814 119.300 -0.503 0.000 2.411 380 C HA -0.349 3.316 4.460 -1.326 0.000 0.279 380 C C 1.120 175.754 174.990 -0.592 0.000 1.288 380 C CA 3.128 61.529 59.018 -1.027 0.000 1.764 380 C CB -1.302 25.570 27.740 -1.446 0.000 1.974 380 C HN -0.181 7.724 8.230 -0.462 0.048 0.498 381 V N 2.185 121.796 119.914 -0.505 0.000 2.295 381 V HA -0.414 3.635 4.120 -0.351 -0.140 0.246 381 V C 2.349 178.285 176.094 -0.262 0.000 1.049 381 V CA 3.762 65.828 62.300 -0.390 0.000 1.024 381 V CB -0.360 31.188 31.823 -0.459 0.000 0.648 381 V HN -0.545 7.277 8.190 -0.575 0.023 0.447 382 A N -2.738 119.957 122.820 -0.209 0.000 2.014 382 A HA -0.182 4.072 4.320 -0.110 0.000 0.218 382 A C 1.307 178.833 177.584 -0.096 0.000 1.163 382 A CA 2.520 54.486 52.037 -0.119 0.000 0.652 382 A CB -0.722 18.238 19.000 -0.065 0.000 0.808 382 A HN -0.222 7.794 8.150 -0.224 0.000 0.449 383 T N -1.973 112.514 114.554 -0.112 0.000 2.770 383 T HA -0.146 4.198 4.350 -0.010 0.000 0.258 383 T C 1.147 175.787 174.700 -0.098 0.000 1.039 383 T CA 3.012 65.084 62.100 -0.047 0.000 1.143 383 T CB 0.721 69.655 68.868 0.110 0.000 0.866 383 T HN -0.706 7.307 8.240 -0.166 0.127 0.428 384 V N -8.514 111.291 119.914 -0.181 0.000 3.411 384 V HA 0.496 4.559 4.120 -0.095 0.000 0.287 384 V C -0.408 175.570 176.094 -0.193 0.000 1.543 384 V CA -0.837 61.380 62.300 -0.138 0.000 1.028 384 V CB 1.726 33.444 31.823 -0.176 0.000 0.840 384 V HN -0.250 7.792 8.190 -0.248 0.000 0.435 385 G N -0.000 108.649 108.800 -0.251 0.000 2.176 385 G HA2 -0.436 3.540 3.960 -0.250 0.000 0.253 385 G HA3 -0.436 3.322 3.960 -0.338 0.000 0.253 385 G C -0.704 173.970 174.900 -0.378 0.000 0.979 385 G CA 0.623 45.535 45.100 -0.313 0.000 0.641 385 G HN -0.425 7.631 8.290 -0.242 0.089 0.530 386 Y N -0.379 119.801 120.300 -0.201 0.000 2.320 386 Y HA -0.038 4.561 4.550 -0.132 -0.128 0.324 386 Y C 0.050 175.783 175.900 -0.277 0.000 1.190 386 Y CA -0.439 57.543 58.100 -0.197 0.000 1.215 386 Y CB 0.800 39.138 38.460 -0.203 0.000 1.221 386 Y HN -0.606 7.534 8.280 -0.141 0.055 0.486 387 Q N 1.088 120.859 119.800 -0.048 0.000 2.394 387 Q HA 0.145 4.366 4.340 -0.198 0.000 0.248 387 Q C -0.473 175.423 176.000 -0.172 0.000 0.992 387 Q CA -1.386 54.342 55.803 -0.125 0.000 0.888 387 Q CB -0.892 27.811 28.738 -0.058 0.000 1.257 387 Q HN 0.000 8.578 8.270 0.004 -0.306 0.462 388 P HA -0.254 3.941 4.420 -0.375 0.000 0.216 388 P C 1.149 178.316 177.300 -0.221 0.000 1.150 388 P CA 3.070 66.006 63.100 -0.273 0.000 0.837 388 P CB 0.388 31.949 31.700 -0.231 0.000 0.786 389 Q N -4.339 115.385 119.800 -0.127 0.000 2.291 389 Q HA -0.281 4.005 4.340 -0.091 0.000 0.206 389 Q C 0.809 176.763 176.000 -0.077 0.000 0.976 389 Q CA 2.478 58.230 55.803 -0.086 0.000 0.875 389 Q CB -0.536 28.177 28.738 -0.043 0.000 0.927 389 Q HN 0.320 8.523 8.270 -0.099 0.008 0.450 390 E N -3.386 116.768 120.200 -0.078 0.000 2.358 390 E HA -0.159 4.192 4.350 0.001 0.000 0.195 390 E C 0.687 177.217 176.600 -0.117 0.000 1.010 390 E CA 1.345 57.723 56.400 -0.037 0.000 0.856 390 E CB 0.339 30.088 29.700 0.083 0.000 0.795 390 E HN -0.509 7.672 8.360 -0.083 0.129 0.504 391 L N -4.540 116.499 121.223 -0.307 0.000 2.388 391 L HA 0.098 4.202 4.340 -0.393 0.000 0.209 391 L C 0.129 176.820 176.870 -0.298 0.000 1.061 391 L CA 0.503 55.018 54.840 -0.541 0.000 0.834 391 L CB 0.961 42.298 42.059 -1.204 0.000 1.029 391 L HN -0.633 7.259 8.230 -0.323 0.145 0.473 392 L N -0.657 120.433 121.223 -0.221 0.000 2.559 392 L HA -0.487 3.850 4.340 -0.005 0.000 0.274 392 L C 0.881 177.771 176.870 0.034 0.000 1.205 392 L CA 2.046 56.851 54.840 -0.059 0.000 0.907 392 L CB -1.057 40.956 42.059 -0.078 0.000 1.153 392 L HN -0.508 7.571 8.230 -0.252 0.000 0.490 393 G N 5.990 114.854 108.800 0.106 0.000 2.195 393 G HA2 -0.342 3.673 3.960 0.091 0.000 0.246 393 G HA3 -0.342 3.658 3.960 0.067 0.000 0.246 393 G C -0.998 173.979 174.900 0.128 0.000 0.984 393 G CA -0.016 45.142 45.100 0.098 0.000 0.633 393 G HN 0.482 8.858 8.290 0.144 0.000 0.525 394 K N 0.378 120.907 120.400 0.215 0.000 2.098 394 K HA 0.077 4.487 4.320 0.149 0.000 0.258 394 K C -1.417 175.383 176.600 0.333 0.000 0.973 394 K CA -1.085 55.355 56.287 0.254 0.000 0.898 394 K CB 1.804 34.509 32.500 0.343 0.000 1.057 394 K HN -0.457 7.802 8.250 0.245 0.138 0.447 395 N N 1.468 120.277 118.700 0.181 0.000 2.520 395 N HA -0.062 4.857 4.740 0.033 -0.159 0.273 395 N C 1.966 177.580 175.510 0.174 0.000 1.155 395 N CA 0.283 53.379 53.050 0.078 0.000 0.967 395 N CB 1.536 39.995 38.487 -0.045 0.000 1.092 395 N HN -0.025 8.750 8.380 0.109 -0.329 0.457 396 I N 6.332 126.883 120.570 -0.031 0.000 2.315 396 I HA -0.409 4.052 4.170 0.486 0.000 0.251 396 I C 1.147 177.297 176.117 0.056 0.000 1.125 396 I CA 3.019 64.354 61.300 0.059 0.000 1.392 396 I CB 0.370 38.152 38.000 -0.362 0.000 1.065 396 I HN 0.022 8.086 8.210 -0.242 0.000 0.424 397 V N -1.250 118.583 119.914 -0.135 0.000 2.720 397 V HA -0.518 3.499 4.120 -0.171 0.000 0.256 397 V C 1.845 177.889 176.094 -0.084 0.000 1.082 397 V CA 3.552 65.766 62.300 -0.142 0.000 1.101 397 V CB -0.490 31.224 31.823 -0.182 0.000 0.693 397 V HN -0.423 7.924 8.190 -0.212 -0.283 0.479 398 E N 0.153 120.298 120.200 -0.092 0.000 2.409 398 E HA -0.261 3.956 4.350 -0.222 0.000 0.198 398 E C 0.889 177.183 176.600 -0.510 0.000 1.024 398 E CA 2.542 58.774 56.400 -0.281 0.000 0.861 398 E CB -0.277 29.203 29.700 -0.367 0.000 0.788 398 E HN -0.267 7.940 8.360 -0.032 0.134 0.521 399 F N -3.993 115.866 119.950 -0.152 0.000 2.678 399 F HA 0.169 4.550 4.527 -0.242 0.000 0.305 399 F C -1.262 174.483 175.800 -0.092 0.000 1.090 399 F CA -0.183 57.625 58.000 -0.320 0.000 1.272 399 F CB 0.910 39.344 39.000 -0.943 0.000 1.060 399 F HN -0.381 7.814 8.300 0.082 0.155 0.576 400 C N 0.745 120.148 119.300 0.172 0.000 2.365 400 C HA 0.433 5.382 4.460 0.508 -0.184 0.351 400 C C -0.483 174.624 174.990 0.195 0.000 1.240 400 C CA -1.704 57.486 59.018 0.287 0.000 2.062 400 C CB 2.168 29.939 27.740 0.052 0.000 2.387 400 C HN -0.623 7.540 8.230 0.069 0.108 0.537 401 H N 8.359 127.323 119.070 -0.177 0.000 2.972 401 H HA -0.051 3.897 4.556 -1.012 0.000 0.343 401 H C -0.121 175.026 175.328 -0.302 0.000 1.054 401 H CA 1.680 57.280 56.048 -0.746 0.000 1.412 401 H CB 0.966 30.008 29.762 -1.199 0.000 1.385 401 H HN 0.146 8.482 8.280 0.093 0.000 0.600 402 P HA -0.167 4.215 4.420 -0.063 0.000 0.218 402 P C 1.275 178.600 177.300 0.043 0.000 1.148 402 P CA 2.434 65.483 63.100 -0.085 0.000 0.822 402 P CB 0.229 31.848 31.700 -0.134 0.000 0.784 403 E N -2.471 117.860 120.200 0.218 0.000 2.274 403 E HA -0.194 4.192 4.350 0.060 0.000 0.194 403 E C 0.937 177.560 176.600 0.038 0.000 0.996 403 E CA 2.162 58.620 56.400 0.096 0.000 0.840 403 E CB -0.281 29.440 29.700 0.034 0.000 0.772 403 E HN -0.484 8.209 8.360 0.579 0.015 0.491 404 D N -2.638 117.786 120.400 0.040 0.000 2.379 404 D HA 0.160 4.829 4.640 0.048 0.000 0.208 404 D C 1.118 177.421 176.300 0.006 0.000 1.065 404 D CA 0.550 54.575 54.000 0.041 0.000 0.848 404 D CB 0.802 41.661 40.800 0.098 0.000 0.949 404 D HN -0.378 7.885 8.370 0.066 0.147 0.509 405 Q N 0.006 119.796 119.800 -0.015 0.000 2.084 405 Q HA -0.381 3.901 4.340 -0.096 0.000 0.202 405 Q C 1.983 177.948 176.000 -0.058 0.000 0.978 405 Q CA 3.728 59.496 55.803 -0.059 0.000 0.844 405 Q CB -0.213 28.494 28.738 -0.052 0.000 0.898 405 Q HN -0.607 7.662 8.270 -0.002 0.000 0.426 406 Q N -1.452 118.332 119.800 -0.027 0.000 2.119 406 Q HA -0.276 4.047 4.340 -0.028 0.000 0.201 406 Q C 1.667 177.662 176.000 -0.008 0.000 0.972 406 Q CA 3.109 58.901 55.803 -0.019 0.000 0.847 406 Q CB -0.850 27.883 28.738 -0.008 0.000 0.903 406 Q HN 0.229 8.489 8.270 -0.016 0.000 0.433 407 L N -1.045 120.180 121.223 0.004 0.000 2.042 407 L HA -0.188 4.339 4.340 0.025 -0.172 0.210 407 L C 1.761 178.639 176.870 0.014 0.000 1.076 407 L CA 2.830 57.683 54.840 0.022 0.000 0.749 407 L CB -0.529 41.560 42.059 0.050 0.000 0.893 407 L HN -0.252 7.983 8.230 0.008 0.000 0.432 408 L N -1.675 119.527 121.223 -0.036 0.000 2.056 408 L HA -0.344 3.984 4.340 -0.021 0.000 0.207 408 L C 1.615 178.494 176.870 0.014 0.000 1.078 408 L CA 3.036 57.833 54.840 -0.072 0.000 0.749 408 L CB -0.564 41.306 42.059 -0.315 0.000 0.901 408 L HN -0.434 7.678 8.230 -0.057 0.084 0.433 409 R N -0.893 119.579 120.500 -0.046 0.000 2.091 409 R HA -0.482 3.830 4.340 -0.047 0.000 0.238 409 R C 2.400 178.731 176.300 0.051 0.000 1.136 409 R CA 4.083 60.172 56.100 -0.019 0.000 0.959 409 R CB -0.480 29.794 30.300 -0.045 0.000 0.856 409 R HN -0.061 8.164 8.270 -0.074 0.000 0.437 410 D N -0.596 119.825 120.400 0.036 0.000 2.123 410 D HA -0.214 4.445 4.640 0.032 0.000 0.196 410 D C 2.519 178.851 176.300 0.053 0.000 0.992 410 D CA 3.161 57.183 54.000 0.037 0.000 0.833 410 D CB -0.759 40.056 40.800 0.025 0.000 0.954 410 D HN 0.088 8.470 8.370 0.020 0.000 0.455 411 S N 1.050 116.791 115.700 0.069 0.000 2.348 411 S HA -0.263 4.211 4.470 0.007 0.000 0.221 411 S C 1.761 176.359 174.600 -0.002 0.000 1.033 411 S CA 3.597 61.815 58.200 0.031 0.000 1.010 411 S CB -0.474 62.746 63.200 0.033 0.000 0.891 411 S HN -0.202 8.055 8.310 0.077 0.099 0.442 412 F N 0.694 120.600 119.950 -0.074 0.000 2.161 412 F HA -0.366 4.116 4.527 -0.075 0.000 0.300 412 F C 2.066 177.842 175.800 -0.040 0.000 1.089 412 F CA 4.316 62.271 58.000 -0.074 0.000 1.282 412 F CB -0.252 38.684 39.000 -0.107 0.000 1.010 412 F HN -0.579 7.961 8.300 0.400 0.000 0.485 413 Q N -2.642 117.231 119.800 0.122 0.000 2.079 413 Q HA -0.349 4.033 4.340 0.070 0.000 0.200 413 Q C 1.862 177.877 176.000 0.025 0.000 0.974 413 Q CA 2.876 58.717 55.803 0.064 0.000 0.840 413 Q CB -0.150 28.617 28.738 0.047 0.000 0.898 413 Q HN -0.620 7.551 8.270 0.132 0.178 0.430 414 Q N -1.112 118.694 119.800 0.009 0.000 2.187 414 Q HA -0.153 4.188 4.340 0.000 0.000 0.199 414 Q C 2.785 178.772 176.000 -0.022 0.000 0.957 414 Q CA 2.276 58.075 55.803 -0.005 0.000 0.857 414 Q CB 0.539 29.274 28.738 -0.004 0.000 0.929 414 Q HN -0.524 7.669 8.270 0.013 0.085 0.453 415 V N 1.291 121.172 119.914 -0.055 0.000 2.469 415 V HA -0.441 3.652 4.120 -0.046 0.000 0.251 415 V C 1.607 177.679 176.094 -0.035 0.000 1.064 415 V CA 3.528 65.788 62.300 -0.067 0.000 1.066 415 V CB 0.022 31.750 31.823 -0.157 0.000 0.667 415 V HN -0.246 7.899 8.190 -0.076 0.000 0.461 416 V N -2.347 117.551 119.914 -0.026 0.000 2.759 416 V HA -0.333 3.779 4.120 -0.013 0.000 0.256 416 V C 0.891 176.980 176.094 -0.009 0.000 1.080 416 V CA 2.670 64.964 62.300 -0.011 0.000 1.101 416 V CB -0.380 31.446 31.823 0.005 0.000 0.698 416 V HN -0.300 7.862 8.190 -0.026 0.012 0.477 417 K N -1.668 118.728 120.400 -0.007 0.000 2.426 417 K HA -0.080 4.236 4.320 -0.007 0.000 0.193 417 K C 0.288 176.884 176.600 -0.007 0.000 1.028 417 K CA 1.292 57.575 56.287 -0.007 0.000 1.047 417 K CB 0.097 32.594 32.500 -0.004 0.000 0.821 417 K HN -0.289 7.808 8.250 -0.008 0.149 0.513 418 L N -1.951 119.269 121.223 -0.006 0.000 2.791 418 L HA 0.207 4.544 4.340 -0.005 0.000 0.239 418 L C -0.775 176.095 176.870 -0.001 0.000 1.203 418 L CA -0.995 53.842 54.840 -0.004 0.000 1.002 418 L CB -0.501 41.557 42.059 -0.002 0.000 1.295 418 L HN -0.826 7.354 8.230 -0.006 0.046 0.504 419 K N -2.288 118.109 120.400 -0.005 0.000 3.096 419 K HA -0.343 3.968 4.320 -0.014 0.000 0.266 419 K C 0.511 177.112 176.600 0.002 0.000 1.043 419 K CA 0.835 57.116 56.287 -0.009 0.000 0.758 419 K CB -2.409 30.083 32.500 -0.013 0.000 1.260 419 K HN 0.396 8.584 8.250 -0.008 0.057 0.481 420 G N -4.464 104.350 108.800 0.022 0.000 2.189 420 G HA2 -0.511 3.511 3.960 0.104 0.000 0.267 420 G HA3 -0.511 3.482 3.960 0.055 0.000 0.267 420 G C -0.169 174.768 174.900 0.062 0.000 0.975 420 G CA 0.042 45.180 45.100 0.065 0.000 0.644 420 G HN 0.525 8.827 8.290 0.020 0.000 0.537 421 Q N -0.299 119.517 119.800 0.028 0.000 2.492 421 Q HA -0.115 4.214 4.340 -0.018 0.000 0.238 421 Q C -0.148 175.882 176.000 0.050 0.000 1.045 421 Q CA 0.197 56.006 55.803 0.010 0.000 0.934 421 Q CB 0.924 29.662 28.738 0.000 0.000 1.276 421 Q HN -0.549 7.674 8.270 0.018 0.058 0.521 422 V N -0.145 119.786 119.914 0.029 0.000 2.555 422 V HA 0.225 4.883 4.120 0.153 -0.446 0.286 422 V C 0.023 176.143 176.094 0.043 0.000 1.044 422 V CA -0.410 61.934 62.300 0.075 0.000 1.026 422 V CB 0.487 32.341 31.823 0.052 0.000 0.981 422 V HN 0.057 8.243 8.190 -0.007 0.000 0.480 423 L N 8.177 129.423 121.223 0.038 0.000 2.334 423 L HA 0.494 4.841 4.340 0.011 0.000 0.272 423 L C -2.050 174.830 176.870 0.017 0.000 1.020 423 L CA -1.549 53.296 54.840 0.007 0.000 0.812 423 L CB 3.696 45.736 42.059 -0.030 0.000 1.264 423 L HN 0.752 9.011 8.230 0.049 0.000 0.439 424 S N 2.333 118.049 115.700 0.026 0.000 2.538 424 S HA 0.725 5.434 4.470 0.053 -0.207 0.288 424 S C -1.536 173.107 174.600 0.071 0.000 1.108 424 S CA -1.431 56.799 58.200 0.050 0.000 0.971 424 S CB 2.870 66.100 63.200 0.050 0.000 1.041 424 S HN -0.005 8.319 8.310 0.024 0.000 0.483 425 V N 3.944 123.931 119.914 0.122 0.000 2.789 425 V HA 0.373 4.580 4.120 0.145 0.000 0.311 425 V C -2.285 173.984 176.094 0.292 0.000 1.073 425 V CA -1.939 60.470 62.300 0.182 0.000 0.921 425 V CB 3.884 35.812 31.823 0.176 0.000 1.009 425 V HN 0.406 8.679 8.190 0.139 0.000 0.426 426 M N 6.480 126.256 119.600 0.293 0.000 2.300 426 M HA 0.804 5.715 4.480 0.344 -0.224 0.348 426 M C -0.802 175.856 176.300 0.596 0.000 1.151 426 M CA -0.423 55.099 55.300 0.370 0.000 1.046 426 M CB 1.807 34.527 32.600 0.201 0.000 1.647 426 M HN -0.045 8.386 8.290 0.236 0.000 0.451 427 F N -1.978 118.229 119.950 0.428 0.000 2.713 427 F HA 0.512 5.308 4.527 0.271 -0.106 0.311 427 F C -3.027 172.815 175.800 0.070 0.000 1.141 427 F CA -1.863 56.293 58.000 0.261 0.000 0.939 427 F CB 1.909 41.014 39.000 0.175 0.000 1.325 427 F HN 0.281 8.776 8.300 0.325 0.000 0.453 428 R N -0.545 119.838 120.500 -0.196 0.000 2.221 428 R HA 0.277 4.472 4.340 -0.510 -0.161 0.327 428 R C -1.668 174.812 176.300 0.298 0.000 1.033 428 R CA -0.441 55.454 56.100 -0.342 0.000 0.887 428 R CB 1.030 30.872 30.300 -0.765 0.000 1.057 428 R HN 0.258 8.773 8.270 -0.084 -0.296 0.455 429 F N 5.556 125.619 119.950 0.188 0.000 2.458 429 F HA 0.646 5.763 4.527 0.652 -0.199 0.336 429 F C -1.573 174.496 175.800 0.449 0.000 1.114 429 F CA -2.315 55.931 58.000 0.411 0.000 0.987 429 F CB 4.226 43.307 39.000 0.135 0.000 1.130 429 F HN 0.664 9.142 8.300 0.296 0.000 0.458 430 R N 9.449 130.196 120.500 0.412 0.000 2.288 430 R HA 0.114 4.430 4.340 -0.286 -0.148 0.330 430 R C -0.517 176.031 176.300 0.413 0.000 1.069 430 R CA -0.447 55.659 56.100 0.011 0.000 0.941 430 R CB 0.318 30.428 30.300 -0.316 0.000 0.998 430 R HN 0.323 8.742 8.270 0.248 0.000 0.452 431 S N 5.700 121.554 115.700 0.258 0.000 2.626 431 S HA 0.075 4.862 4.470 0.386 -0.085 0.257 431 S C 1.300 175.843 174.600 -0.095 0.000 1.288 431 S CA 0.166 58.476 58.200 0.184 0.000 0.980 431 S CB 1.525 64.735 63.200 0.017 0.000 0.975 431 S HN 0.473 8.849 8.310 0.110 0.000 0.577 432 K N 0.574 120.654 120.400 -0.534 0.000 2.280 432 K HA -0.180 3.695 4.320 -0.741 0.000 0.202 432 K C 1.256 177.689 176.600 -0.277 0.000 1.047 432 K CA 1.798 57.688 56.287 -0.662 0.000 0.942 432 K CB -0.145 31.880 32.500 -0.793 0.000 0.739 432 K HN 0.111 8.020 8.250 -0.569 0.000 0.457 433 N N -1.784 116.795 118.700 -0.200 0.000 2.370 433 N HA -0.020 4.642 4.740 -0.130 0.000 0.198 433 N C -1.113 174.315 175.510 -0.137 0.000 1.156 433 N CA -0.348 52.619 53.050 -0.138 0.000 0.839 433 N CB 0.220 38.641 38.487 -0.110 0.000 0.989 433 N HN -0.672 7.562 8.380 -0.196 0.028 0.468 434 Q N -6.544 113.160 119.800 -0.161 0.000 2.494 434 Q HA -0.486 3.761 4.340 -0.259 -0.063 0.272 434 Q C -1.823 173.980 176.000 -0.328 0.000 1.145 434 Q CA 1.721 57.384 55.803 -0.232 0.000 0.943 434 Q CB -2.659 25.969 28.738 -0.183 0.000 1.338 434 Q HN -0.173 7.820 8.270 -0.152 0.185 0.492 435 E N -2.247 117.795 120.200 -0.263 0.000 2.195 435 E HA 0.219 4.406 4.350 -0.272 0.000 0.271 435 E C -1.212 175.264 176.600 -0.206 0.000 0.923 435 E CA -2.116 54.149 56.400 -0.225 0.000 0.790 435 E CB 2.490 32.148 29.700 -0.070 0.000 1.155 435 E HN -0.812 7.412 8.360 -0.190 0.022 0.402 436 W N 1.858 123.178 121.300 0.033 0.000 2.419 436 W HA 0.042 4.870 4.660 0.036 -0.147 0.312 436 W C 0.280 176.761 176.519 -0.064 0.000 1.323 436 W CA -0.358 56.982 57.345 -0.009 0.000 1.293 436 W CB 0.228 29.660 29.460 -0.046 0.000 1.324 436 W HN 0.310 8.489 8.180 -0.003 0.000 0.512 437 L N 2.660 124.008 121.223 0.209 0.000 2.307 437 L HA 0.431 4.839 4.340 0.114 0.000 0.284 437 L C -0.026 176.861 176.870 0.028 0.000 1.023 437 L CA -1.705 53.205 54.840 0.117 0.000 0.810 437 L CB 2.102 44.235 42.059 0.124 0.000 1.231 437 L HN 0.489 8.900 8.230 0.300 0.000 0.423 438 W N 3.585 124.932 121.300 0.079 0.000 2.303 438 W HA -0.050 4.746 4.660 -0.017 -0.146 0.318 438 W C -0.274 176.199 176.519 -0.077 0.000 1.362 438 W CA 0.566 57.909 57.345 -0.003 0.000 1.234 438 W CB 0.527 29.990 29.460 0.005 0.000 1.248 438 W HN 0.413 8.754 8.180 0.267 0.000 0.546 439 M N 3.162 122.797 119.600 0.058 0.000 2.393 439 M HA 0.709 5.354 4.480 -0.029 -0.182 0.316 439 M C -1.590 174.709 176.300 -0.000 0.000 1.087 439 M CA -2.395 52.838 55.300 -0.112 0.000 0.937 439 M CB 3.549 35.884 32.600 -0.442 0.000 1.668 439 M HN 0.657 8.954 8.290 0.012 0.000 0.438 440 R N 3.793 124.322 120.500 0.048 0.000 2.246 440 R HA 0.539 5.152 4.340 0.155 -0.181 0.332 440 R C -0.795 175.568 176.300 0.105 0.000 0.974 440 R CA -1.397 54.763 56.100 0.101 0.000 0.837 440 R CB 2.206 32.549 30.300 0.071 0.000 1.145 440 R HN 0.699 8.988 8.270 0.032 0.000 0.467 441 T N 11.497 126.172 114.554 0.201 0.000 2.743 441 T HA 0.716 5.566 4.350 0.106 -0.437 0.292 441 T C -1.232 173.531 174.700 0.104 0.000 0.972 441 T CA 0.017 62.222 62.100 0.175 0.000 0.967 441 T CB 1.095 70.168 68.868 0.342 0.000 0.926 441 T HN 0.518 8.927 8.240 0.281 0.000 0.459 442 S N 8.923 124.663 115.700 0.067 0.000 2.437 442 S HA 0.940 5.630 4.470 0.062 -0.182 0.305 442 S C -0.948 173.693 174.600 0.068 0.000 1.109 442 S CA -1.060 57.183 58.200 0.071 0.000 1.099 442 S CB 1.441 64.695 63.200 0.090 0.000 1.004 442 S HN 0.379 8.724 8.310 0.057 0.000 0.475 443 S N 3.185 118.914 115.700 0.049 0.000 2.627 443 S HA 1.200 5.831 4.470 -0.085 -0.212 0.283 443 S C -1.777 172.901 174.600 0.128 0.000 1.127 443 S CA -1.765 56.409 58.200 -0.043 0.000 0.863 443 S CB 3.791 66.830 63.200 -0.268 0.000 1.121 443 S HN 0.748 9.089 8.310 0.052 0.000 0.479 444 F N -5.877 114.046 119.950 -0.045 0.000 2.719 444 F HA 0.565 5.065 4.527 -0.046 0.000 0.309 444 F C -1.865 173.942 175.800 0.011 0.000 1.138 444 F CA -0.686 57.301 58.000 -0.021 0.000 0.943 444 F CB 2.519 41.521 39.000 0.005 0.000 1.304 444 F HN 0.429 8.496 8.300 -0.389 0.000 0.445 445 T N -2.677 111.968 114.554 0.150 0.000 2.913 445 T HA 0.589 5.102 4.350 -0.019 -0.174 0.287 445 T C -0.804 173.994 174.700 0.163 0.000 1.008 445 T CA -1.208 60.923 62.100 0.053 0.000 1.067 445 T CB 1.328 70.200 68.868 0.006 0.000 0.996 445 T HN 0.003 8.364 8.240 0.201 0.000 0.513 446 F N 4.757 124.592 119.950 -0.191 0.000 2.518 446 F HA 0.243 4.724 4.527 -0.076 0.000 0.323 446 F C -2.725 172.842 175.800 -0.388 0.000 1.129 446 F CA -1.035 56.818 58.000 -0.245 0.000 0.920 446 F CB 3.502 42.315 39.000 -0.310 0.000 1.160 446 F HN 0.315 8.550 8.300 -0.109 0.000 0.440 447 Q N 6.660 125.794 119.800 -1.111 0.000 2.285 447 Q HA 0.104 3.968 4.340 -0.794 0.000 0.269 447 Q C -2.034 173.335 176.000 -1.052 0.000 1.030 447 Q CA -0.854 54.425 55.803 -0.874 0.000 0.788 447 Q CB 3.045 31.538 28.738 -0.408 0.000 1.266 447 Q HN 0.109 7.759 8.270 -1.033 0.000 0.438 448 N N 7.319 125.529 118.700 -0.817 0.000 2.406 448 N HA 0.298 4.781 4.740 -0.430 0.000 0.251 448 N C -0.504 174.905 175.510 -0.169 0.000 1.069 448 N CA -2.925 49.887 53.050 -0.397 0.000 0.947 448 N CB 0.836 39.292 38.487 -0.051 0.000 1.111 448 N HN 0.451 8.448 8.380 -0.639 0.000 0.497 449 P HA 0.250 4.701 4.420 -0.148 -0.119 0.245 449 P C -0.163 177.040 177.300 -0.163 0.000 1.212 449 P CA 0.812 63.815 63.100 -0.162 0.000 0.774 449 P CB -0.097 31.489 31.700 -0.191 0.000 0.999 450 Y N -0.385 119.895 120.300 -0.033 0.000 2.616 450 Y HA -0.168 4.376 4.550 -0.011 0.000 0.296 450 Y C 0.365 176.255 175.900 -0.017 0.000 1.154 450 Y CA 1.157 59.249 58.100 -0.013 0.000 1.325 450 Y CB -0.129 38.336 38.460 0.008 0.000 1.007 450 Y HN 0.037 8.656 8.280 0.110 -0.273 0.542 451 S N -1.571 114.176 115.700 0.079 0.000 2.704 451 S HA 0.127 4.631 4.470 0.056 0.000 0.296 451 S C -1.109 173.486 174.600 -0.010 0.000 1.138 451 S CA -1.326 56.899 58.200 0.042 0.000 0.875 451 S CB 2.843 66.068 63.200 0.042 0.000 1.151 451 S HN -0.348 7.809 8.310 0.034 0.173 0.500 452 D N -1.385 119.012 120.400 -0.005 0.000 2.559 452 D HA 0.114 4.731 4.640 -0.038 0.000 0.234 452 D C -0.569 175.722 176.300 -0.014 0.000 1.226 452 D CA -1.827 52.161 54.000 -0.020 0.000 0.830 452 D CB 0.295 41.087 40.800 -0.012 0.000 1.028 452 D HN 0.147 8.523 8.370 0.009 0.000 0.492 453 E N -0.114 120.081 120.200 -0.008 0.000 2.383 453 E HA -0.070 4.291 4.350 0.019 0.000 0.264 453 E C 0.143 176.736 176.600 -0.012 0.000 1.050 453 E CA -0.124 56.281 56.400 0.009 0.000 0.896 453 E CB 0.751 30.474 29.700 0.038 0.000 0.982 453 E HN -0.585 7.714 8.360 -0.007 0.057 0.424 454 I N 1.027 121.607 120.570 0.017 0.000 2.752 454 I HA -0.170 3.994 4.170 -0.010 0.000 0.287 454 I C -0.083 176.033 176.117 -0.001 0.000 1.188 454 I CA -0.389 60.918 61.300 0.012 0.000 1.427 454 I CB 1.296 39.323 38.000 0.044 0.000 1.365 454 I HN -0.154 8.077 8.210 0.035 0.000 0.585 455 E N 7.382 127.552 120.200 -0.050 0.000 2.404 455 E HA -0.117 4.218 4.350 -0.246 -0.132 0.261 455 E C -1.610 175.005 176.600 0.025 0.000 1.074 455 E CA 0.026 56.353 56.400 -0.122 0.000 0.917 455 E CB 0.818 30.439 29.700 -0.131 0.000 0.965 455 E HN -0.168 8.164 8.360 -0.047 0.000 0.433 456 Y N -4.502 115.839 120.300 0.069 0.000 2.650 456 Y HA 0.376 4.978 4.550 0.088 0.000 0.331 456 Y C -1.928 174.013 175.900 0.069 0.000 1.082 456 Y CA -2.440 55.715 58.100 0.091 0.000 1.171 456 Y CB 2.322 40.850 38.460 0.113 0.000 1.326 456 Y HN -0.477 7.530 8.280 -0.455 0.000 0.513 457 I N -1.062 119.721 120.570 0.356 0.000 2.404 457 I HA 0.342 4.659 4.170 0.008 -0.143 0.293 457 I C -0.987 175.212 176.117 0.137 0.000 0.992 457 I CA -1.197 60.178 61.300 0.126 0.000 1.149 457 I CB 2.338 40.357 38.000 0.031 0.000 1.315 457 I HN 0.001 8.459 8.210 0.414 0.000 0.446 458 I N 6.348 126.811 120.570 -0.179 0.000 2.377 458 I HA 0.444 4.745 4.170 -0.015 -0.140 0.293 458 I C -1.099 174.826 176.117 -0.321 0.000 0.987 458 I CA -1.055 60.083 61.300 -0.269 0.000 1.185 458 I CB 2.193 39.830 38.000 -0.605 0.000 1.341 458 I HN 0.484 8.453 8.210 -0.402 0.000 0.455 459 C N 6.850 126.123 119.300 -0.044 0.000 2.507 459 C HA 0.769 5.386 4.460 -0.063 -0.194 0.319 459 C C -0.568 174.431 174.990 0.015 0.000 1.208 459 C CA -2.051 56.961 59.018 -0.011 0.000 1.619 459 C CB 3.838 31.624 27.740 0.077 0.000 2.230 459 C HN 0.861 9.133 8.230 0.069 0.000 0.492 460 T N 5.223 119.786 114.554 0.014 0.000 2.824 460 T HA 0.322 4.761 4.350 -0.061 -0.125 0.280 460 T C -1.316 173.327 174.700 -0.095 0.000 0.995 460 T CA -0.589 61.495 62.100 -0.026 0.000 1.009 460 T CB 1.282 70.174 68.868 0.041 0.000 0.955 460 T HN 0.743 9.004 8.240 0.036 0.000 0.452 461 N N 6.261 124.802 118.700 -0.265 0.000 2.491 461 N HA 0.495 5.305 4.740 -0.133 -0.149 0.274 461 N C -1.557 173.833 175.510 -0.200 0.000 1.023 461 N CA -0.486 52.381 53.050 -0.306 0.000 0.902 461 N CB 3.238 41.286 38.487 -0.733 0.000 1.267 461 N HN 0.511 8.686 8.380 -0.342 0.000 0.503 462 T N 5.675 120.187 114.554 -0.069 0.000 2.824 462 T HA 0.410 4.945 4.350 -0.002 -0.186 0.282 462 T C -1.531 173.171 174.700 0.004 0.000 0.993 462 T CA -0.872 61.220 62.100 -0.012 0.000 0.967 462 T CB 2.513 71.386 68.868 0.009 0.000 0.960 462 T HN 0.520 8.734 8.240 -0.043 0.000 0.441 463 N N 7.791 126.504 118.700 0.022 0.000 2.452 463 N HA 0.159 5.122 4.740 0.047 -0.195 0.266 463 N C -0.396 175.149 175.510 0.058 0.000 1.175 463 N CA 0.689 53.765 53.050 0.044 0.000 0.945 463 N CB 0.958 39.471 38.487 0.044 0.000 1.063 463 N HN -0.153 8.244 8.380 0.028 0.000 0.472 464 V N -0.477 119.490 119.914 0.089 0.000 3.126 464 V HA 0.362 4.508 4.120 0.044 0.000 0.314 464 V C -1.819 174.323 176.094 0.079 0.000 1.138 464 V CA -3.260 59.079 62.300 0.064 0.000 1.034 464 V CB 2.945 34.790 31.823 0.036 0.000 1.075 464 V HN -0.175 8.088 8.190 0.122 0.000 0.442 465 K N -0.212 120.193 120.400 0.009 0.000 2.172 465 K HA 0.078 4.413 4.320 0.024 0.000 0.276 465 K C -0.908 175.576 176.600 -0.193 0.000 1.013 465 K CA -0.608 55.660 56.287 -0.032 0.000 0.913 465 K CB 0.844 33.328 32.500 -0.026 0.000 1.055 465 K HN 0.074 8.320 8.250 -0.006 0.000 0.461 466 N N 3.773 122.254 118.700 -0.364 0.000 2.968 466 N HA -0.015 4.363 4.740 -0.603 0.000 0.271 466 N C -1.057 174.274 175.510 -0.297 0.000 1.174 466 N CA 0.049 52.735 53.050 -0.606 0.000 1.096 466 N CB -1.338 36.387 38.487 -1.271 0.000 1.403 466 N HN 0.302 8.512 8.380 -0.282 0.000 0.522 467 S N 2.720 118.297 115.700 -0.204 0.000 2.615 467 S HA 0.139 4.539 4.470 -0.117 0.000 0.268 467 S C -1.051 173.491 174.600 -0.096 0.000 1.146 467 S CA -0.804 57.325 58.200 -0.119 0.000 0.818 467 S CB 0.814 63.970 63.200 -0.072 0.000 1.111 467 S HN -0.507 7.645 8.310 -0.206 0.034 0.465 468 S N 0.000 115.659 115.700 -0.068 0.000 2.498 468 S HA 0.000 4.435 4.470 -0.058 0.000 0.327 468 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 468 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 468 S HN 0.000 8.273 8.310 -0.061 0.000 0.517