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 3f1o_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 5.294 124.600 119.300 0.010 0.000 2.555 358 C HA 0.138 4.605 4.460 0.012 0.000 0.385 358 C C -0.202 174.797 174.990 0.014 0.000 1.296 358 C CA -0.184 58.841 59.018 0.012 0.000 1.757 358 C CB -0.009 27.738 27.740 0.011 0.000 2.445 358 C HN 0.091 8.326 8.230 0.009 0.000 0.571 359 Q N 6.652 126.462 119.800 0.016 0.000 2.313 359 Q HA 0.156 4.508 4.340 0.019 0.000 0.266 359 Q C -1.644 174.370 176.000 0.022 0.000 0.989 359 Q CA -1.405 54.410 55.803 0.020 0.000 0.890 359 Q CB 0.228 28.980 28.738 0.023 0.000 1.200 359 Q HN 0.330 8.610 8.270 0.016 0.000 0.396 360 P HA 0.074 4.509 4.420 0.025 0.000 0.267 360 P C -0.934 176.386 177.300 0.034 0.000 1.200 360 P CA -0.081 63.035 63.100 0.027 0.000 0.772 360 P CB 0.875 32.591 31.700 0.026 0.000 0.855 361 T N 5.211 119.787 114.554 0.036 0.000 2.744 361 T HA 0.124 4.503 4.350 0.049 0.000 0.291 361 T C -1.220 173.519 174.700 0.066 0.000 0.957 361 T CA 0.558 62.686 62.100 0.047 0.000 1.002 361 T CB 0.532 69.422 68.868 0.037 0.000 0.919 361 T HN 0.273 8.533 8.240 0.034 0.000 0.468 362 R N 3.836 124.391 120.500 0.093 0.000 2.710 362 R HA 0.958 5.539 4.340 0.094 -0.185 0.270 362 R C -2.392 174.034 176.300 0.210 0.000 1.021 362 R CA -1.634 54.527 56.100 0.102 0.000 0.889 362 R CB 3.676 33.999 30.300 0.038 0.000 1.243 362 R HN 0.021 8.348 8.270 0.095 0.000 0.464 363 F N -5.143 114.820 119.950 0.022 0.000 2.631 363 F HA 0.517 5.197 4.527 0.051 -0.122 0.308 363 F C -2.768 173.091 175.800 0.099 0.000 1.097 363 F CA -2.551 55.474 58.000 0.041 0.000 0.952 363 F CB 2.649 41.642 39.000 -0.012 0.000 1.307 363 F HN 0.060 8.288 8.300 -0.121 0.000 0.450 364 I N 1.183 121.885 120.570 0.221 0.000 2.440 364 I HA 0.610 5.007 4.170 0.064 -0.188 0.294 364 I C -0.542 175.782 176.117 0.344 0.000 0.995 364 I CA -0.812 60.602 61.300 0.191 0.000 1.306 364 I CB 2.135 40.280 38.000 0.243 0.000 1.407 364 I HN -0.032 8.684 8.210 0.331 -0.307 0.501 365 S N 3.290 119.172 115.700 0.305 0.000 2.588 365 S HA 0.735 5.609 4.470 0.447 -0.136 0.275 365 S C -1.823 172.972 174.600 0.325 0.000 1.130 365 S CA -1.651 56.795 58.200 0.409 0.000 0.855 365 S CB 3.514 67.076 63.200 0.604 0.000 1.116 365 S HN 0.424 8.864 8.310 0.217 0.000 0.472 366 R N 1.458 122.103 120.500 0.241 0.000 2.589 366 R HA 0.875 5.514 4.340 0.206 -0.176 0.293 366 R C -1.343 174.895 176.300 -0.103 0.000 0.963 366 R CA -1.681 54.495 56.100 0.128 0.000 0.905 366 R CB 3.323 33.630 30.300 0.013 0.000 1.144 366 R HN 0.146 8.583 8.270 0.279 0.000 0.459 367 H N 3.495 122.645 119.070 0.134 0.000 2.851 367 H HA 0.983 5.803 4.556 0.076 -0.218 0.372 367 H C -0.213 175.206 175.328 0.152 0.000 1.158 367 H CA -1.666 54.453 56.048 0.117 0.000 1.159 367 H CB 4.725 34.594 29.762 0.178 0.000 1.757 367 H HN 0.596 9.077 8.280 0.334 0.000 0.546 368 N N 1.606 120.434 118.700 0.213 0.000 2.327 368 N HA 0.095 4.970 4.740 0.225 0.000 0.257 368 N C 1.760 177.405 175.510 0.225 0.000 1.281 368 N CA -1.325 51.843 53.050 0.198 0.000 0.942 368 N CB 0.528 39.090 38.487 0.126 0.000 1.199 368 N HN -0.161 8.313 8.380 0.156 0.000 0.532 369 I N -6.857 113.821 120.570 0.180 0.000 2.756 369 I HA -0.245 4.061 4.170 0.228 0.000 0.262 369 I C -0.018 176.194 176.117 0.159 0.000 1.225 369 I CA 2.512 63.919 61.300 0.179 0.000 1.472 369 I CB -0.401 37.669 38.000 0.117 0.000 1.094 369 I HN 0.377 8.680 8.210 0.154 0.000 0.454 370 E N -2.066 118.189 120.200 0.091 0.000 2.358 370 E HA -0.114 4.248 4.350 0.019 0.000 0.195 370 E C 0.617 177.157 176.600 -0.101 0.000 1.010 370 E CA 0.413 56.823 56.400 0.016 0.000 0.856 370 E CB 0.083 29.787 29.700 0.006 0.000 0.795 370 E HN -0.515 7.995 8.360 0.089 -0.097 0.504 371 G N -4.334 104.400 108.800 -0.110 0.000 2.192 371 G HA2 -0.277 3.243 3.960 -0.733 0.000 0.193 371 G HA3 -0.277 3.262 3.960 -0.702 0.000 0.193 371 G C -0.716 174.096 174.900 -0.147 0.000 0.999 371 G CA -0.477 44.346 45.100 -0.462 0.000 0.659 371 G HN -0.343 7.933 8.290 0.041 0.038 0.503 372 I N 2.394 122.960 120.570 -0.006 0.000 2.618 372 I HA -0.117 4.242 4.170 0.050 -0.159 0.284 372 I C 0.016 176.152 176.117 0.032 0.000 1.146 372 I CA -0.865 60.462 61.300 0.045 0.000 1.425 372 I CB -1.369 36.665 38.000 0.057 0.000 1.383 372 I HN -0.487 7.981 8.210 0.008 -0.254 0.562 373 F N 7.385 127.327 119.950 -0.013 0.000 2.557 373 F HA -0.110 4.209 4.527 -0.595 -0.150 0.384 373 F C 1.256 176.979 175.800 -0.129 0.000 1.057 373 F CA 1.557 59.413 58.000 -0.240 0.000 1.169 373 F CB -0.550 38.361 39.000 -0.148 0.000 1.070 373 F HN 0.340 8.787 8.300 0.244 0.000 0.554 374 T N 2.598 117.172 114.554 0.033 0.000 3.001 374 T HA 0.138 4.528 4.350 0.066 0.000 0.251 374 T C -0.428 174.351 174.700 0.131 0.000 1.040 374 T CA 0.025 62.160 62.100 0.059 0.000 0.985 374 T CB 1.043 69.918 68.868 0.013 0.000 1.011 374 T HN 0.664 8.868 8.240 -0.060 0.000 0.509 375 F N 1.615 121.550 119.950 -0.025 0.000 2.615 375 F HA 0.289 4.812 4.527 -0.007 0.000 0.312 375 F C -2.787 173.052 175.800 0.064 0.000 1.119 375 F CA -0.227 57.771 58.000 -0.004 0.000 0.979 375 F CB 3.666 42.643 39.000 -0.038 0.000 1.266 375 F HN -0.640 7.749 8.300 0.148 0.000 0.444 376 V N 7.022 126.318 119.914 -1.029 0.000 2.525 376 V HA 0.207 4.162 4.120 -0.274 0.000 0.299 376 V C -1.887 173.675 176.094 -0.888 0.000 1.034 376 V CA -1.610 60.289 62.300 -0.669 0.000 0.863 376 V CB 2.828 34.370 31.823 -0.468 0.000 0.999 376 V HN 0.197 7.621 8.190 -1.276 0.000 0.423 377 D N 7.110 127.293 120.400 -0.361 0.000 2.425 377 D HA -0.029 4.580 4.640 -0.053 0.000 0.247 377 D C 0.826 177.094 176.300 -0.054 0.000 1.147 377 D CA -0.155 53.827 54.000 -0.031 0.000 0.879 377 D CB 1.924 42.901 40.800 0.294 0.000 1.179 377 D HN -0.046 8.297 8.370 -0.045 0.000 0.456 378 H N 7.719 126.727 119.070 -0.104 0.000 2.543 378 H HA -0.239 4.202 4.556 -0.191 0.000 0.286 378 H C 1.635 176.894 175.328 -0.115 0.000 1.037 378 H CA 2.794 58.764 56.048 -0.129 0.000 1.250 378 H CB 0.131 29.848 29.762 -0.075 0.000 1.373 378 H HN 0.452 8.821 8.280 0.149 0.000 0.580 379 R N -1.620 118.873 120.500 -0.012 0.000 2.303 379 R HA -0.308 4.012 4.340 -0.033 0.000 0.225 379 R C 1.678 177.859 176.300 -0.198 0.000 1.114 379 R CA 2.715 58.799 56.100 -0.027 0.000 1.007 379 R CB -0.528 29.845 30.300 0.122 0.000 0.861 379 R HN -0.127 8.479 8.270 0.087 -0.284 0.471 380 C N -2.492 116.504 119.300 -0.507 0.000 2.419 380 C HA -0.325 3.340 4.460 -1.325 0.000 0.281 380 C C 1.126 175.756 174.990 -0.599 0.000 1.336 380 C CA 2.991 61.382 59.018 -1.044 0.000 1.770 380 C CB -1.276 25.567 27.740 -1.496 0.000 1.929 380 C HN -0.180 7.719 8.230 -0.469 0.049 0.509 381 V N 2.343 121.950 119.914 -0.512 0.000 2.295 381 V HA -0.419 3.636 4.120 -0.349 -0.143 0.246 381 V C 2.302 178.239 176.094 -0.261 0.000 1.049 381 V CA 3.780 65.846 62.300 -0.390 0.000 1.024 381 V CB -0.347 31.200 31.823 -0.461 0.000 0.648 381 V HN -0.534 7.280 8.190 -0.589 0.023 0.447 382 A N -2.876 119.818 122.820 -0.209 0.000 2.014 382 A HA -0.192 4.063 4.320 -0.109 0.000 0.218 382 A C 1.323 178.850 177.584 -0.095 0.000 1.163 382 A CA 2.558 54.524 52.037 -0.118 0.000 0.652 382 A CB -0.757 18.205 19.000 -0.064 0.000 0.808 382 A HN -0.178 7.836 8.150 -0.225 0.000 0.449 383 T N -2.100 112.388 114.554 -0.110 0.000 2.852 383 T HA -0.130 4.217 4.350 -0.006 0.000 0.256 383 T C 1.139 175.784 174.700 -0.091 0.000 1.038 383 T CA 3.030 65.107 62.100 -0.039 0.000 1.141 383 T CB 0.752 69.693 68.868 0.121 0.000 0.869 383 T HN -0.711 7.293 8.240 -0.169 0.135 0.439 384 V N -8.448 111.362 119.914 -0.174 0.000 3.451 384 V HA 0.496 4.563 4.120 -0.088 0.000 0.288 384 V C -0.424 175.566 176.094 -0.173 0.000 1.502 384 V CA -0.857 61.366 62.300 -0.129 0.000 1.026 384 V CB 1.693 33.413 31.823 -0.171 0.000 0.840 384 V HN -0.238 7.806 8.190 -0.244 0.000 0.437 385 G N -0.045 108.614 108.800 -0.236 0.000 2.195 385 G HA2 -0.426 3.531 3.960 -0.241 0.000 0.246 385 G HA3 -0.426 3.333 3.960 -0.335 0.000 0.246 385 G C -0.731 173.956 174.900 -0.355 0.000 0.984 385 G CA 0.510 45.430 45.100 -0.300 0.000 0.633 385 G HN -0.389 7.669 8.290 -0.233 0.093 0.525 386 Y N -0.239 119.942 120.300 -0.198 0.000 2.320 386 Y HA -0.009 4.591 4.550 -0.128 -0.128 0.324 386 Y C 0.003 175.737 175.900 -0.277 0.000 1.190 386 Y CA -0.495 57.490 58.100 -0.192 0.000 1.215 386 Y CB 0.937 39.285 38.460 -0.186 0.000 1.221 386 Y HN -0.594 7.571 8.280 -0.099 0.055 0.486 387 Q N 0.884 120.658 119.800 -0.042 0.000 2.394 387 Q HA 0.177 4.402 4.340 -0.191 0.000 0.248 387 Q C -0.466 175.433 176.000 -0.168 0.000 0.992 387 Q CA -1.427 54.304 55.803 -0.120 0.000 0.888 387 Q CB -0.860 27.848 28.738 -0.050 0.000 1.257 387 Q HN 0.079 8.678 8.270 0.012 -0.322 0.462 388 P HA -0.219 3.969 4.420 -0.386 0.000 0.216 388 P C 0.917 178.080 177.300 -0.228 0.000 1.150 388 P CA 3.110 66.043 63.100 -0.279 0.000 0.843 388 P CB 0.349 31.910 31.700 -0.232 0.000 0.787 389 Q N -5.105 114.616 119.800 -0.130 0.000 2.226 389 Q HA -0.277 4.008 4.340 -0.091 0.000 0.204 389 Q C 1.321 177.276 176.000 -0.075 0.000 0.975 389 Q CA 2.637 58.388 55.803 -0.087 0.000 0.866 389 Q CB -1.111 27.601 28.738 -0.044 0.000 0.915 389 Q HN 0.509 8.707 8.270 -0.101 0.012 0.440 390 E N -3.507 116.648 120.200 -0.075 0.000 2.358 390 E HA -0.198 4.156 4.350 0.007 0.000 0.195 390 E C 0.581 177.120 176.600 -0.101 0.000 1.010 390 E CA 1.213 57.596 56.400 -0.029 0.000 0.856 390 E CB 0.249 30.006 29.700 0.095 0.000 0.795 390 E HN -0.489 7.690 8.360 -0.081 0.132 0.504 391 L N -3.264 117.780 121.223 -0.298 0.000 2.388 391 L HA 0.013 4.133 4.340 -0.366 0.000 0.209 391 L C 0.098 176.802 176.870 -0.277 0.000 1.061 391 L CA 0.607 55.132 54.840 -0.525 0.000 0.834 391 L CB 1.054 42.387 42.059 -1.211 0.000 1.029 391 L HN -0.662 7.229 8.230 -0.320 0.147 0.473 392 L N -2.756 118.340 121.223 -0.213 0.000 2.578 392 L HA -0.585 3.753 4.340 -0.003 0.000 0.279 392 L C 0.968 177.864 176.870 0.042 0.000 1.227 392 L CA 2.038 56.846 54.840 -0.052 0.000 0.900 392 L CB -0.241 41.777 42.059 -0.068 0.000 1.144 392 L HN -0.471 7.612 8.230 -0.244 0.000 0.496 393 G N 2.378 111.242 108.800 0.108 0.000 2.199 393 G HA2 -0.378 3.634 3.960 0.087 0.000 0.254 393 G HA3 -0.378 3.621 3.960 0.066 0.000 0.254 393 G C -0.789 174.186 174.900 0.125 0.000 0.982 393 G CA -0.058 45.100 45.100 0.096 0.000 0.632 393 G HN 0.409 8.783 8.290 0.140 0.000 0.529 394 K N 0.439 120.968 120.400 0.214 0.000 2.118 394 K HA 0.100 4.506 4.320 0.143 0.000 0.254 394 K C -1.469 175.321 176.600 0.318 0.000 0.961 394 K CA -1.232 55.203 56.287 0.248 0.000 0.876 394 K CB 1.957 34.655 32.500 0.330 0.000 1.077 394 K HN -0.483 7.849 8.250 0.256 0.071 0.440 395 N N 1.555 120.357 118.700 0.170 0.000 2.520 395 N HA -0.054 4.857 4.740 0.020 -0.159 0.273 395 N C 1.885 177.496 175.510 0.167 0.000 1.155 395 N CA 0.185 53.276 53.050 0.068 0.000 0.967 395 N CB 1.663 40.122 38.487 -0.046 0.000 1.092 395 N HN -0.126 8.612 8.380 0.104 -0.296 0.457 396 I N 5.955 126.502 120.570 -0.038 0.000 2.315 396 I HA -0.385 4.068 4.170 0.471 0.000 0.251 396 I C 1.197 177.352 176.117 0.062 0.000 1.125 396 I CA 2.916 64.252 61.300 0.060 0.000 1.392 396 I CB 0.366 38.168 38.000 -0.331 0.000 1.065 396 I HN -0.018 8.045 8.210 -0.246 0.000 0.424 397 V N -1.053 118.787 119.914 -0.122 0.000 2.688 397 V HA -0.535 3.495 4.120 -0.151 0.000 0.256 397 V C 1.868 177.922 176.094 -0.067 0.000 1.084 397 V CA 3.601 65.827 62.300 -0.124 0.000 1.103 397 V CB -0.506 31.220 31.823 -0.161 0.000 0.688 397 V HN -0.403 7.954 8.190 -0.202 -0.289 0.480 398 E N 0.095 120.253 120.200 -0.070 0.000 2.409 398 E HA -0.260 3.965 4.350 -0.209 0.000 0.198 398 E C 0.856 177.176 176.600 -0.467 0.000 1.024 398 E CA 2.569 58.812 56.400 -0.263 0.000 0.861 398 E CB -0.235 29.250 29.700 -0.357 0.000 0.788 398 E HN -0.306 7.907 8.360 -0.010 0.141 0.521 399 F N -4.030 115.832 119.950 -0.146 0.000 2.682 399 F HA 0.179 4.564 4.527 -0.237 0.000 0.308 399 F C -1.377 174.363 175.800 -0.101 0.000 1.093 399 F CA -0.182 57.628 58.000 -0.316 0.000 1.244 399 F CB 1.085 39.550 39.000 -0.892 0.000 1.052 399 F HN -0.335 7.873 8.300 0.117 0.163 0.573 400 C N 0.693 120.101 119.300 0.180 0.000 2.365 400 C HA 0.467 5.404 4.460 0.484 -0.187 0.351 400 C C -0.486 174.618 174.990 0.189 0.000 1.240 400 C CA -1.734 57.452 59.018 0.280 0.000 2.062 400 C CB 2.163 29.938 27.740 0.059 0.000 2.387 400 C HN -0.655 7.462 8.230 0.083 0.163 0.537 401 H N 8.296 127.245 119.070 -0.202 0.000 2.972 401 H HA -0.054 3.833 4.556 -1.116 0.000 0.343 401 H C -0.254 174.885 175.328 -0.315 0.000 1.054 401 H CA 1.809 57.382 56.048 -0.792 0.000 1.412 401 H CB 0.976 30.022 29.762 -1.194 0.000 1.385 401 H HN 0.185 8.508 8.280 0.071 0.000 0.600 402 P HA -0.175 4.199 4.420 -0.076 0.000 0.216 402 P C 1.209 178.527 177.300 0.031 0.000 1.150 402 P CA 2.456 65.492 63.100 -0.107 0.000 0.843 402 P CB 0.243 31.846 31.700 -0.162 0.000 0.787 403 E N -2.891 117.437 120.200 0.214 0.000 2.274 403 E HA -0.193 4.195 4.350 0.063 0.000 0.194 403 E C 0.949 177.576 176.600 0.044 0.000 0.996 403 E CA 2.159 58.622 56.400 0.104 0.000 0.840 403 E CB -0.296 29.438 29.700 0.056 0.000 0.772 403 E HN -0.468 8.229 8.360 0.584 0.014 0.491 404 D N -2.457 117.969 120.400 0.044 0.000 2.389 404 D HA 0.135 4.807 4.640 0.053 0.000 0.206 404 D C 1.219 177.525 176.300 0.009 0.000 1.055 404 D CA 0.695 54.722 54.000 0.045 0.000 0.856 404 D CB 0.707 41.567 40.800 0.101 0.000 0.957 404 D HN -0.370 7.894 8.370 0.069 0.147 0.509 405 Q N -0.120 119.673 119.800 -0.011 0.000 2.096 405 Q HA -0.385 3.904 4.340 -0.083 0.000 0.204 405 Q C 1.985 177.955 176.000 -0.050 0.000 0.982 405 Q CA 3.686 59.458 55.803 -0.051 0.000 0.850 405 Q CB -0.236 28.473 28.738 -0.048 0.000 0.901 405 Q HN -0.606 7.664 8.270 -0.000 0.000 0.422 406 Q N -1.427 118.359 119.800 -0.023 0.000 2.079 406 Q HA -0.267 4.059 4.340 -0.023 0.000 0.200 406 Q C 1.682 177.679 176.000 -0.005 0.000 0.974 406 Q CA 3.053 58.847 55.803 -0.015 0.000 0.840 406 Q CB -0.851 27.884 28.738 -0.005 0.000 0.898 406 Q HN 0.181 8.443 8.270 -0.013 0.000 0.430 407 L N -0.857 120.370 121.223 0.007 0.000 2.042 407 L HA -0.215 4.301 4.340 0.027 -0.160 0.210 407 L C 1.800 178.679 176.870 0.016 0.000 1.076 407 L CA 2.816 57.670 54.840 0.023 0.000 0.749 407 L CB -0.578 41.511 42.059 0.051 0.000 0.893 407 L HN -0.193 8.044 8.230 0.012 0.000 0.432 408 L N -1.731 119.473 121.223 -0.032 0.000 2.056 408 L HA -0.304 4.024 4.340 -0.019 0.000 0.207 408 L C 1.414 178.301 176.870 0.029 0.000 1.078 408 L CA 3.054 57.856 54.840 -0.062 0.000 0.749 408 L CB -0.514 41.375 42.059 -0.284 0.000 0.901 408 L HN -0.442 7.663 8.230 -0.051 0.094 0.433 409 R N -0.928 119.553 120.500 -0.031 0.000 2.091 409 R HA -0.455 3.865 4.340 -0.033 0.000 0.238 409 R C 2.401 178.736 176.300 0.057 0.000 1.136 409 R CA 4.107 60.203 56.100 -0.008 0.000 0.959 409 R CB -0.447 29.832 30.300 -0.035 0.000 0.856 409 R HN -0.181 8.054 8.270 -0.058 0.000 0.437 410 D N -0.366 120.058 120.400 0.040 0.000 2.117 410 D HA -0.201 4.460 4.640 0.034 0.000 0.197 410 D C 2.536 178.866 176.300 0.051 0.000 0.987 410 D CA 3.185 57.209 54.000 0.039 0.000 0.829 410 D CB -0.750 40.065 40.800 0.025 0.000 0.961 410 D HN 0.049 8.434 8.370 0.024 0.000 0.460 411 S N 1.212 116.950 115.700 0.063 0.000 2.356 411 S HA -0.260 4.208 4.470 -0.004 0.000 0.223 411 S C 1.747 176.333 174.600 -0.023 0.000 1.032 411 S CA 3.607 61.818 58.200 0.019 0.000 1.005 411 S CB -0.522 62.688 63.200 0.017 0.000 0.867 411 S HN -0.203 8.151 8.310 0.073 0.000 0.449 412 F N 0.805 120.710 119.950 -0.076 0.000 2.216 412 F HA -0.341 4.138 4.527 -0.079 0.000 0.300 412 F C 2.023 177.798 175.800 -0.041 0.000 1.085 412 F CA 4.172 62.126 58.000 -0.076 0.000 1.326 412 F CB -0.279 38.657 39.000 -0.107 0.000 1.027 412 F HN -0.526 8.007 8.300 0.389 0.000 0.497 413 Q N -2.314 117.557 119.800 0.118 0.000 2.079 413 Q HA -0.364 4.016 4.340 0.067 0.000 0.200 413 Q C 2.351 178.364 176.000 0.022 0.000 0.974 413 Q CA 2.925 58.764 55.803 0.061 0.000 0.840 413 Q CB -0.231 28.535 28.738 0.046 0.000 0.898 413 Q HN -0.558 7.701 8.270 0.132 0.089 0.430 414 Q N -0.362 119.441 119.800 0.005 0.000 2.187 414 Q HA -0.158 4.181 4.340 -0.002 0.000 0.199 414 Q C 2.636 178.620 176.000 -0.027 0.000 0.957 414 Q CA 2.400 58.197 55.803 -0.009 0.000 0.857 414 Q CB 0.427 29.160 28.738 -0.008 0.000 0.929 414 Q HN -0.374 7.818 8.270 0.009 0.083 0.453 415 V N 0.876 120.752 119.914 -0.064 0.000 2.568 415 V HA -0.409 3.679 4.120 -0.052 0.000 0.253 415 V C 1.479 177.550 176.094 -0.039 0.000 1.072 415 V CA 3.081 65.336 62.300 -0.075 0.000 1.084 415 V CB -0.016 31.706 31.823 -0.168 0.000 0.676 415 V HN -0.083 8.054 8.190 -0.088 0.000 0.469 416 V N -2.760 117.137 119.914 -0.028 0.000 2.970 416 V HA -0.329 3.784 4.120 -0.012 0.000 0.260 416 V C 0.792 176.882 176.094 -0.008 0.000 1.100 416 V CA 2.394 64.687 62.300 -0.010 0.000 1.122 416 V CB -0.477 31.349 31.823 0.006 0.000 0.721 416 V HN -0.471 7.680 8.190 -0.026 0.023 0.483 417 K N -1.601 118.794 120.400 -0.008 0.000 2.379 417 K HA -0.057 4.259 4.320 -0.007 0.000 0.194 417 K C 0.295 176.891 176.600 -0.007 0.000 1.031 417 K CA 1.196 57.479 56.287 -0.007 0.000 1.037 417 K CB 0.228 32.726 32.500 -0.004 0.000 0.824 417 K HN -0.160 7.923 8.250 -0.010 0.161 0.516 418 L N -1.822 119.397 121.223 -0.007 0.000 2.688 418 L HA 0.151 4.488 4.340 -0.006 0.000 0.234 418 L C -0.723 176.147 176.870 -0.002 0.000 1.192 418 L CA -0.804 54.034 54.840 -0.004 0.000 0.984 418 L CB -0.567 41.490 42.059 -0.003 0.000 1.232 418 L HN -0.841 7.341 8.230 -0.007 0.044 0.465 419 K N -2.962 117.435 120.400 -0.004 0.000 3.150 419 K HA -0.340 3.972 4.320 -0.013 0.000 0.267 419 K C 0.089 176.691 176.600 0.003 0.000 1.028 419 K CA 0.733 57.016 56.287 -0.008 0.000 0.753 419 K CB -2.412 30.081 32.500 -0.013 0.000 1.288 419 K HN 0.247 8.433 8.250 -0.007 0.060 0.473 420 G N -5.361 103.454 108.800 0.024 0.000 2.205 420 G HA2 -0.447 3.579 3.960 0.111 0.000 0.269 420 G HA3 -0.447 3.547 3.960 0.057 0.000 0.269 420 G C 0.227 175.165 174.900 0.064 0.000 0.977 420 G CA 0.520 45.660 45.100 0.068 0.000 0.652 420 G HN 0.156 8.459 8.290 0.022 0.000 0.539 421 Q N -0.375 119.443 119.800 0.030 0.000 2.443 421 Q HA -0.111 4.217 4.340 -0.020 0.000 0.232 421 Q C -0.595 175.435 176.000 0.050 0.000 1.026 421 Q CA 0.148 55.957 55.803 0.010 0.000 0.924 421 Q CB 1.208 29.945 28.738 -0.002 0.000 1.256 421 Q HN -0.578 7.638 8.270 0.021 0.066 0.519 422 V N -0.174 119.756 119.914 0.028 0.000 2.498 422 V HA 0.259 4.891 4.120 0.155 -0.418 0.279 422 V C -0.309 175.810 176.094 0.042 0.000 1.048 422 V CA -0.814 61.531 62.300 0.074 0.000 0.967 422 V CB 0.665 32.516 31.823 0.046 0.000 0.988 422 V HN 0.043 8.229 8.190 -0.007 0.000 0.473 423 L N 8.811 130.056 121.223 0.036 0.000 2.343 423 L HA 0.481 4.825 4.340 0.006 0.000 0.278 423 L C -2.105 174.764 176.870 -0.001 0.000 0.996 423 L CA -0.903 53.937 54.840 0.000 0.000 0.831 423 L CB 2.859 44.898 42.059 -0.034 0.000 1.232 423 L HN 0.681 8.941 8.230 0.051 0.000 0.413 424 S N 6.575 122.287 115.700 0.020 0.000 2.472 424 S HA 0.809 5.518 4.470 0.045 -0.212 0.303 424 S C -1.314 173.324 174.600 0.065 0.000 1.099 424 S CA -1.883 56.344 58.200 0.044 0.000 1.077 424 S CB 1.813 65.042 63.200 0.048 0.000 1.031 424 S HN 0.094 8.416 8.310 0.020 0.000 0.487 425 V N 3.307 123.291 119.914 0.117 0.000 2.841 425 V HA 0.463 4.668 4.120 0.140 0.000 0.310 425 V C -2.442 173.824 176.094 0.286 0.000 1.090 425 V CA -1.794 60.613 62.300 0.178 0.000 0.930 425 V CB 3.642 35.569 31.823 0.173 0.000 1.014 425 V HN 0.531 8.802 8.190 0.134 0.000 0.425 426 M N 6.753 126.529 119.600 0.293 0.000 2.294 426 M HA 0.842 5.729 4.480 0.333 -0.208 0.335 426 M C -1.635 175.012 176.300 0.578 0.000 1.079 426 M CA -1.029 54.484 55.300 0.356 0.000 0.982 426 M CB 1.775 34.489 32.600 0.189 0.000 1.651 426 M HN 0.073 8.508 8.290 0.241 0.000 0.437 427 F N -0.712 119.492 119.950 0.425 0.000 2.713 427 F HA 0.522 5.320 4.527 0.287 -0.098 0.311 427 F C -3.084 172.774 175.800 0.097 0.000 1.141 427 F CA -1.999 56.166 58.000 0.275 0.000 0.939 427 F CB 2.101 41.212 39.000 0.185 0.000 1.325 427 F HN 0.384 8.871 8.300 0.313 0.000 0.453 428 R N -0.426 119.967 120.500 -0.177 0.000 2.234 428 R HA 0.284 4.510 4.340 -0.479 -0.173 0.324 428 R C -1.568 174.916 176.300 0.306 0.000 1.054 428 R CA -0.474 55.432 56.100 -0.323 0.000 0.912 428 R CB 0.949 30.799 30.300 -0.750 0.000 1.030 428 R HN 0.302 8.832 8.270 -0.085 -0.311 0.455 429 F N 5.714 125.772 119.950 0.179 0.000 2.427 429 F HA 0.593 5.696 4.527 0.643 -0.191 0.346 429 F C -1.451 174.621 175.800 0.455 0.000 1.120 429 F CA -2.188 56.061 58.000 0.415 0.000 1.033 429 F CB 4.022 43.114 39.000 0.152 0.000 1.126 429 F HN 0.753 9.221 8.300 0.280 0.000 0.462 430 R N 9.592 130.357 120.500 0.441 0.000 2.288 430 R HA 0.060 4.383 4.340 -0.269 -0.145 0.330 430 R C -0.547 176.007 176.300 0.422 0.000 1.069 430 R CA -0.295 55.818 56.100 0.022 0.000 0.941 430 R CB 0.244 30.343 30.300 -0.336 0.000 0.998 430 R HN 0.483 8.927 8.270 0.290 0.000 0.452 431 S N 5.580 121.434 115.700 0.258 0.000 2.617 431 S HA 0.078 4.864 4.470 0.374 -0.092 0.259 431 S C 1.367 175.905 174.600 -0.105 0.000 1.301 431 S CA 0.149 58.456 58.200 0.178 0.000 0.984 431 S CB 1.574 64.787 63.200 0.020 0.000 0.954 431 S HN 0.445 8.823 8.310 0.113 0.000 0.572 432 K N 1.012 121.087 120.400 -0.540 0.000 2.280 432 K HA -0.197 3.646 4.320 -0.795 0.000 0.202 432 K C 1.217 177.644 176.600 -0.289 0.000 1.047 432 K CA 1.793 57.674 56.287 -0.676 0.000 0.942 432 K CB -0.164 31.873 32.500 -0.771 0.000 0.739 432 K HN 0.140 8.045 8.250 -0.575 0.000 0.457 433 N N -1.847 116.730 118.700 -0.205 0.000 2.313 433 N HA -0.004 4.656 4.740 -0.134 0.000 0.207 433 N C -1.194 174.233 175.510 -0.139 0.000 1.141 433 N CA -0.433 52.532 53.050 -0.142 0.000 0.830 433 N CB 0.201 38.622 38.487 -0.110 0.000 1.008 433 N HN -0.670 7.561 8.380 -0.197 0.030 0.481 434 Q N -6.501 113.200 119.800 -0.165 0.000 2.494 434 Q HA -0.486 3.743 4.340 -0.269 -0.050 0.272 434 Q C -1.838 173.968 176.000 -0.323 0.000 1.145 434 Q CA 1.742 57.403 55.803 -0.236 0.000 0.943 434 Q CB -2.728 25.900 28.738 -0.184 0.000 1.338 434 Q HN -0.122 7.876 8.270 -0.158 0.177 0.492 435 E N -2.178 117.866 120.200 -0.261 0.000 2.195 435 E HA 0.216 4.415 4.350 -0.252 0.000 0.271 435 E C -1.232 175.247 176.600 -0.202 0.000 0.923 435 E CA -2.086 54.185 56.400 -0.214 0.000 0.790 435 E CB 2.525 32.183 29.700 -0.070 0.000 1.155 435 E HN -0.830 7.393 8.360 -0.192 0.022 0.402 436 W N 2.099 123.419 121.300 0.032 0.000 2.388 436 W HA 0.029 4.851 4.660 0.038 -0.139 0.308 436 W C 0.224 176.699 176.519 -0.073 0.000 1.263 436 W CA -0.323 57.016 57.345 -0.010 0.000 1.286 436 W CB 0.191 29.622 29.460 -0.048 0.000 1.294 436 W HN 0.324 8.508 8.180 0.006 0.000 0.493 437 L N 3.243 124.590 121.223 0.207 0.000 2.307 437 L HA 0.347 4.750 4.340 0.105 0.000 0.284 437 L C -0.460 176.421 176.870 0.019 0.000 1.023 437 L CA -1.583 53.324 54.840 0.111 0.000 0.810 437 L CB 2.222 44.357 42.059 0.126 0.000 1.231 437 L HN 0.531 8.943 8.230 0.304 0.000 0.423 438 W N 3.375 124.721 121.300 0.077 0.000 2.303 438 W HA -0.006 4.794 4.660 -0.014 -0.148 0.318 438 W C -0.294 176.181 176.519 -0.074 0.000 1.362 438 W CA 0.389 57.732 57.345 -0.002 0.000 1.234 438 W CB 0.549 30.011 29.460 0.004 0.000 1.248 438 W HN 0.404 8.750 8.180 0.278 0.000 0.546 439 M N 3.212 122.850 119.600 0.062 0.000 2.393 439 M HA 0.709 5.349 4.480 -0.023 -0.174 0.316 439 M C -1.592 174.699 176.300 -0.015 0.000 1.087 439 M CA -2.358 52.878 55.300 -0.106 0.000 0.937 439 M CB 3.579 35.937 32.600 -0.403 0.000 1.668 439 M HN 0.731 9.024 8.290 0.004 0.000 0.438 440 R N 3.726 124.250 120.500 0.041 0.000 2.255 440 R HA 0.550 5.151 4.340 0.147 -0.173 0.326 440 R C -0.914 175.446 176.300 0.100 0.000 0.986 440 R CA -1.338 54.818 56.100 0.094 0.000 0.847 440 R CB 2.340 32.679 30.300 0.065 0.000 1.111 440 R HN 0.725 9.011 8.270 0.028 0.000 0.452 441 T N 10.991 125.663 114.554 0.196 0.000 2.770 441 T HA 0.770 5.621 4.350 0.097 -0.442 0.283 441 T C -1.405 173.354 174.700 0.099 0.000 0.988 441 T CA -0.299 61.901 62.100 0.167 0.000 0.957 441 T CB 1.525 70.586 68.868 0.323 0.000 0.930 441 T HN 0.591 8.989 8.240 0.264 0.000 0.443 442 S N 8.346 124.083 115.700 0.062 0.000 2.449 442 S HA 0.890 5.567 4.470 0.058 -0.172 0.310 442 S C -1.191 173.447 174.600 0.063 0.000 1.096 442 S CA -1.313 56.928 58.200 0.068 0.000 1.095 442 S CB 1.554 64.807 63.200 0.089 0.000 1.007 442 S HN 0.399 8.740 8.310 0.052 0.000 0.474 443 S N 3.955 119.672 115.700 0.028 0.000 2.548 443 S HA 1.174 5.794 4.470 -0.127 -0.227 0.286 443 S C -1.590 173.054 174.600 0.074 0.000 1.098 443 S CA -1.812 56.340 58.200 -0.080 0.000 0.930 443 S CB 3.404 66.415 63.200 -0.314 0.000 1.070 443 S HN 0.741 9.068 8.310 0.028 0.000 0.480 444 F N -3.957 115.965 119.950 -0.048 0.000 2.668 444 F HA 0.612 5.108 4.527 -0.051 0.000 0.309 444 F C -1.633 174.171 175.800 0.007 0.000 1.117 444 F CA -1.255 56.729 58.000 -0.026 0.000 0.951 444 F CB 2.979 41.978 39.000 -0.000 0.000 1.323 444 F HN 0.392 8.389 8.300 -0.506 0.000 0.451 445 T N -2.617 112.025 114.554 0.147 0.000 2.909 445 T HA 0.553 5.062 4.350 -0.022 -0.173 0.289 445 T C -0.763 174.034 174.700 0.162 0.000 1.005 445 T CA -1.179 60.952 62.100 0.052 0.000 1.084 445 T CB 1.261 70.135 68.868 0.010 0.000 0.975 445 T HN 0.029 8.384 8.240 0.193 0.000 0.509 446 F N 4.819 124.653 119.950 -0.194 0.000 2.493 446 F HA 0.245 4.728 4.527 -0.074 0.000 0.329 446 F C -2.647 172.931 175.800 -0.371 0.000 1.126 446 F CA -1.122 56.731 58.000 -0.245 0.000 0.937 446 F CB 3.387 42.188 39.000 -0.331 0.000 1.146 446 F HN 0.241 8.482 8.300 -0.098 0.000 0.442 447 Q N 6.773 125.938 119.800 -1.058 0.000 2.304 447 Q HA 0.110 3.984 4.340 -0.777 0.000 0.270 447 Q C -1.938 173.433 176.000 -1.047 0.000 1.035 447 Q CA -0.945 54.339 55.803 -0.864 0.000 0.781 447 Q CB 3.173 31.671 28.738 -0.400 0.000 1.261 447 Q HN 0.128 7.839 8.270 -0.933 0.000 0.444 448 N N 7.086 125.316 118.700 -0.784 0.000 2.406 448 N HA 0.304 4.795 4.740 -0.416 0.000 0.251 448 N C -0.474 174.938 175.510 -0.163 0.000 1.069 448 N CA -2.957 49.865 53.050 -0.379 0.000 0.947 448 N CB 0.790 39.247 38.487 -0.051 0.000 1.111 448 N HN 0.453 8.469 8.380 -0.607 0.000 0.497 449 P HA 0.218 4.673 4.420 -0.144 -0.122 0.242 449 P C -0.053 177.157 177.300 -0.150 0.000 1.197 449 P CA 0.901 63.906 63.100 -0.159 0.000 0.765 449 P CB -0.041 31.544 31.700 -0.191 0.000 0.936 450 Y N -0.559 119.720 120.300 -0.035 0.000 2.616 450 Y HA -0.166 4.377 4.550 -0.012 0.000 0.296 450 Y C 0.344 176.234 175.900 -0.017 0.000 1.154 450 Y CA 1.147 59.239 58.100 -0.014 0.000 1.325 450 Y CB -0.120 38.344 38.460 0.006 0.000 1.007 450 Y HN -0.078 8.521 8.280 0.109 -0.254 0.542 451 S N -1.944 113.807 115.700 0.086 0.000 2.704 451 S HA 0.200 4.706 4.470 0.060 0.000 0.296 451 S C -1.408 173.189 174.600 -0.004 0.000 1.138 451 S CA -1.519 56.709 58.200 0.046 0.000 0.875 451 S CB 2.909 66.138 63.200 0.048 0.000 1.151 451 S HN -0.315 7.841 8.310 0.040 0.178 0.500 452 D N -1.391 119.009 120.400 -0.000 0.000 2.559 452 D HA 0.117 4.737 4.640 -0.032 0.000 0.234 452 D C -0.540 175.754 176.300 -0.009 0.000 1.226 452 D CA -1.795 52.196 54.000 -0.015 0.000 0.830 452 D CB 0.301 41.096 40.800 -0.008 0.000 1.028 452 D HN 0.147 8.524 8.370 0.012 0.000 0.492 453 E N -0.612 119.585 120.200 -0.004 0.000 2.383 453 E HA -0.070 4.294 4.350 0.022 0.000 0.264 453 E C 0.378 176.975 176.600 -0.005 0.000 1.050 453 E CA -0.358 56.050 56.400 0.014 0.000 0.896 453 E CB 0.829 30.555 29.700 0.043 0.000 0.982 453 E HN -0.627 7.668 8.360 -0.004 0.062 0.424 454 I N 2.455 123.039 120.570 0.024 0.000 2.752 454 I HA -0.157 4.011 4.170 -0.002 0.000 0.287 454 I C 0.154 176.278 176.117 0.012 0.000 1.188 454 I CA 0.134 61.446 61.300 0.020 0.000 1.427 454 I CB 1.056 39.086 38.000 0.050 0.000 1.365 454 I HN 0.093 8.327 8.210 0.041 0.000 0.585 455 E N 7.787 127.965 120.200 -0.037 0.000 2.404 455 E HA -0.048 4.314 4.350 -0.220 -0.144 0.261 455 E C -1.558 175.066 176.600 0.039 0.000 1.074 455 E CA 0.115 56.453 56.400 -0.103 0.000 0.917 455 E CB 0.731 30.366 29.700 -0.110 0.000 0.965 455 E HN -0.050 8.288 8.360 -0.037 0.000 0.433 456 Y N -4.921 115.427 120.300 0.079 0.000 2.659 456 Y HA 0.378 4.984 4.550 0.093 0.000 0.333 456 Y C -1.974 173.973 175.900 0.078 0.000 1.064 456 Y CA -2.409 55.750 58.100 0.099 0.000 1.141 456 Y CB 2.333 40.865 38.460 0.121 0.000 1.316 456 Y HN -0.416 7.623 8.280 -0.401 0.000 0.509 457 I N -1.127 119.655 120.570 0.353 0.000 2.404 457 I HA 0.337 4.646 4.170 0.001 -0.139 0.293 457 I C -1.071 175.126 176.117 0.134 0.000 0.992 457 I CA -1.232 60.141 61.300 0.121 0.000 1.149 457 I CB 2.525 40.557 38.000 0.053 0.000 1.315 457 I HN 0.084 8.547 8.210 0.422 0.000 0.446 458 I N 6.199 126.654 120.570 -0.192 0.000 2.377 458 I HA 0.438 4.735 4.170 -0.008 -0.132 0.293 458 I C -1.208 174.709 176.117 -0.333 0.000 0.987 458 I CA -1.092 60.042 61.300 -0.278 0.000 1.185 458 I CB 2.516 40.151 38.000 -0.607 0.000 1.341 458 I HN 0.495 8.453 8.210 -0.420 0.000 0.455 459 C N 6.702 125.972 119.300 -0.050 0.000 2.498 459 C HA 0.739 5.352 4.460 -0.071 -0.196 0.316 459 C C -0.644 174.355 174.990 0.015 0.000 1.209 459 C CA -1.875 57.135 59.018 -0.013 0.000 1.518 459 C CB 3.785 31.573 27.740 0.081 0.000 2.147 459 C HN 0.829 9.098 8.230 0.064 0.000 0.483 460 T N 5.996 120.557 114.554 0.013 0.000 2.902 460 T HA 0.362 4.802 4.350 -0.065 -0.130 0.283 460 T C -1.312 173.324 174.700 -0.107 0.000 1.009 460 T CA -0.226 61.855 62.100 -0.032 0.000 1.051 460 T CB 1.414 70.302 68.868 0.033 0.000 0.999 460 T HN 0.639 8.901 8.240 0.037 0.000 0.474 461 N N 5.652 124.183 118.700 -0.283 0.000 2.461 461 N HA 0.660 5.634 4.740 -0.145 -0.321 0.284 461 N C -1.567 173.809 175.510 -0.222 0.000 1.049 461 N CA -0.492 52.364 53.050 -0.324 0.000 0.889 461 N CB 3.648 41.679 38.487 -0.760 0.000 1.365 461 N HN 0.485 8.651 8.380 -0.356 0.000 0.499 462 T N 5.275 119.780 114.554 -0.081 0.000 2.848 462 T HA 0.425 4.953 4.350 -0.009 -0.183 0.285 462 T C -1.717 172.982 174.700 -0.001 0.000 0.995 462 T CA -0.964 61.124 62.100 -0.020 0.000 0.970 462 T CB 2.812 71.682 68.868 0.004 0.000 0.976 462 T HN 0.787 8.995 8.240 -0.053 0.000 0.441 463 N N 7.559 126.270 118.700 0.019 0.000 2.452 463 N HA 0.179 5.133 4.740 0.044 -0.187 0.266 463 N C -0.446 175.099 175.510 0.057 0.000 1.175 463 N CA 0.579 53.654 53.050 0.042 0.000 0.945 463 N CB 0.997 39.510 38.487 0.043 0.000 1.063 463 N HN -0.204 8.192 8.380 0.025 0.000 0.472 464 V N -0.344 119.623 119.914 0.088 0.000 3.126 464 V HA 0.370 4.515 4.120 0.042 0.000 0.314 464 V C -1.867 174.273 176.094 0.078 0.000 1.138 464 V CA -3.263 59.074 62.300 0.062 0.000 1.034 464 V CB 2.818 34.661 31.823 0.034 0.000 1.075 464 V HN -0.158 8.105 8.190 0.122 0.000 0.442 465 K N -0.137 120.267 120.400 0.006 0.000 2.183 465 K HA 0.092 4.426 4.320 0.024 0.000 0.274 465 K C -0.965 175.517 176.600 -0.196 0.000 1.009 465 K CA -0.768 55.499 56.287 -0.034 0.000 0.888 465 K CB 0.898 33.385 32.500 -0.022 0.000 1.078 465 K HN 0.064 8.308 8.250 -0.010 0.000 0.459 466 N N 4.231 122.706 118.700 -0.376 0.000 2.968 466 N HA -0.026 4.355 4.740 -0.599 0.000 0.271 466 N C -1.037 174.298 175.510 -0.292 0.000 1.174 466 N CA 0.097 52.782 53.050 -0.609 0.000 1.096 466 N CB -1.341 36.359 38.487 -1.311 0.000 1.403 466 N HN 0.324 8.523 8.380 -0.301 0.000 0.522 467 S N 2.385 117.966 115.700 -0.199 0.000 2.595 467 S HA 0.118 4.521 4.470 -0.111 0.000 0.270 467 S C -0.642 173.902 174.600 -0.093 0.000 1.145 467 S CA -0.554 57.577 58.200 -0.115 0.000 0.825 467 S CB 0.909 64.069 63.200 -0.068 0.000 1.107 467 S HN -0.520 7.635 8.310 -0.201 0.034 0.461 468 S N 0.000 115.660 115.700 -0.066 0.000 2.498 468 S HA 0.000 4.436 4.470 -0.057 0.000 0.327 468 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 468 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 468 S HN 0.000 8.275 8.310 -0.059 0.000 0.517