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 2jv6_1_A DATA FIRST_RESID 287 DATA SEQUENCE MSALTLKGTS YKMcTDKMSF VKNPTDTGHG TVVMQVKVPK GAPcKIPVIV DATA SEQUENCE ADDLTAAINK GILVTVNPIA STNDDEVLIE VNPPFGDSYI IVGTGDSRLT DATA SEQUENCE YQWHKEGSSI GK 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 287 M HA 0.000 4.497 4.480 0.028 0.000 0.227 287 M C 0.000 176.314 176.300 0.024 0.000 1.140 287 M CA 0.000 55.314 55.300 0.023 0.000 0.988 287 M CB 0.000 32.612 32.600 0.020 0.000 1.302 288 S N 2.012 117.729 115.700 0.028 0.000 2.595 288 S HA -0.127 4.363 4.470 0.034 0.000 0.235 288 S C 0.812 175.425 174.600 0.023 0.000 0.974 288 S CA 1.655 59.873 58.200 0.029 0.000 0.942 288 S CB 0.159 63.378 63.200 0.031 0.000 0.766 288 S HN 0.408 8.736 8.310 0.030 0.000 0.536 289 A N -0.276 122.555 122.820 0.019 0.000 2.178 289 A HA -0.054 4.275 4.320 0.015 0.000 0.218 289 A C -0.548 177.043 177.584 0.013 0.000 1.157 289 A CA 0.914 52.960 52.037 0.015 0.000 0.689 289 A CB 0.038 19.047 19.000 0.014 0.000 0.787 289 A HN 0.024 8.091 8.150 0.019 0.095 0.465 290 L N -4.212 117.019 121.223 0.013 0.000 2.350 290 L HA 0.372 4.718 4.340 0.010 0.000 0.260 290 L C 0.101 176.982 176.870 0.018 0.000 1.015 290 L CA -1.769 53.078 54.840 0.011 0.000 0.821 290 L CB 2.067 44.129 42.059 0.004 0.000 1.370 290 L HN -0.762 7.411 8.230 0.016 0.067 0.416 291 T N 1.871 116.435 114.554 0.017 0.000 2.570 291 T HA -0.300 4.067 4.350 0.027 0.000 0.266 291 T C -0.117 174.608 174.700 0.042 0.000 1.071 291 T CA 3.810 65.926 62.100 0.026 0.000 1.172 291 T CB -0.073 68.808 68.868 0.021 0.000 0.864 291 T HN 0.027 8.274 8.240 0.012 0.000 0.421 292 L N -0.049 121.195 121.223 0.034 0.000 2.423 292 L HA 0.201 4.593 4.340 0.086 0.000 0.249 292 L C -1.421 175.476 176.870 0.046 0.000 1.276 292 L CA -0.612 54.255 54.840 0.045 0.000 1.199 292 L CB -2.336 39.727 42.059 0.006 0.000 1.407 292 L HN -0.031 8.211 8.230 0.019 0.000 0.410 293 K N 3.291 123.738 120.400 0.078 0.000 2.793 293 K HA 0.278 4.651 4.320 0.088 0.000 0.269 293 K C -0.068 176.596 176.600 0.107 0.000 1.124 293 K CA -0.143 56.193 56.287 0.083 0.000 1.074 293 K CB 1.381 33.910 32.500 0.048 0.000 1.322 293 K HN -0.175 8.067 8.250 0.085 0.059 0.532 294 G N 5.008 113.914 108.800 0.177 0.000 2.189 294 G HA2 -0.443 3.622 3.960 0.176 0.000 0.267 294 G HA3 -0.443 3.571 3.960 0.090 0.000 0.267 294 G C -0.072 174.865 174.900 0.063 0.000 0.975 294 G CA 1.682 46.862 45.100 0.133 0.000 0.644 294 G HN 0.783 9.229 8.290 0.260 0.000 0.537 295 T N -1.197 113.404 114.554 0.079 0.000 2.643 295 T HA -0.182 4.178 4.350 0.017 0.000 0.256 295 T C 0.200 174.893 174.700 -0.012 0.000 1.061 295 T CA 1.568 63.690 62.100 0.036 0.000 1.163 295 T CB 0.727 69.628 68.868 0.054 0.000 0.865 295 T HN -0.032 8.210 8.240 0.127 0.075 0.407 296 S N -0.827 114.876 115.700 0.005 0.000 2.556 296 S HA 0.260 4.575 4.470 -0.258 0.000 0.280 296 S C -1.954 172.660 174.600 0.023 0.000 1.141 296 S CA 0.330 58.473 58.200 -0.095 0.000 0.883 296 S CB 1.527 64.697 63.200 -0.050 0.000 1.103 296 S HN 0.111 8.484 8.310 0.104 0.000 0.453 297 Y N -0.531 119.770 120.300 0.001 0.000 2.565 297 Y HA 0.198 4.748 4.550 -0.000 0.000 0.330 297 Y C -1.692 174.207 175.900 -0.001 0.000 1.150 297 Y CA -1.191 56.909 58.100 0.000 0.000 1.055 297 Y CB 1.591 40.051 38.460 0.001 0.000 1.337 297 Y HN -0.234 7.719 8.280 -0.544 0.000 0.457 298 K N 5.260 125.758 120.400 0.163 0.000 2.278 298 K HA 0.125 4.480 4.320 0.059 0.000 0.289 298 K C -0.589 176.133 176.600 0.204 0.000 1.080 298 K CA -0.923 55.434 56.287 0.117 0.000 0.934 298 K CB -0.577 31.962 32.500 0.066 0.000 1.093 298 K HN 0.427 8.777 8.250 0.167 0.000 0.459 299 M N 2.861 122.605 119.600 0.239 0.000 2.250 299 M HA -0.013 4.679 4.480 0.354 0.000 0.337 299 M C -0.218 176.146 176.300 0.107 0.000 1.161 299 M CA -0.317 55.133 55.300 0.250 0.000 1.088 299 M CB -0.404 32.328 32.600 0.219 0.000 1.639 299 M HN -0.155 8.229 8.290 0.158 0.000 0.447 300 c N 3.461 122.098 118.600 0.061 0.000 2.369 300 c HA 0.184 4.767 4.570 0.021 0.000 0.358 300 c C 0.409 174.510 174.090 0.018 0.000 1.274 300 c CA 0.435 56.776 56.329 0.020 0.000 1.935 300 c CB 0.145 42.648 42.510 -0.012 0.000 2.431 300 c HN 0.611 8.873 8.230 0.053 0.000 0.545 301 T N -1.153 113.408 114.554 0.011 0.000 3.087 301 T HA 0.218 4.797 4.350 0.004 -0.227 0.283 301 T C -1.258 173.439 174.700 -0.005 0.000 0.956 301 T CA -0.608 61.496 62.100 0.006 0.000 0.894 301 T CB 1.403 70.280 68.868 0.015 0.000 1.160 301 T HN 0.485 8.731 8.240 0.011 0.000 0.532 302 D N 2.477 122.871 120.400 -0.010 0.000 2.329 302 D HA -0.028 4.603 4.640 -0.014 0.000 0.246 302 D C -0.847 175.435 176.300 -0.029 0.000 1.111 302 D CA -0.062 53.928 54.000 -0.016 0.000 0.941 302 D CB 1.921 42.713 40.800 -0.014 0.000 1.169 302 D HN -0.297 8.068 8.370 -0.009 0.000 0.441 303 K N 1.237 121.618 120.400 -0.032 0.000 2.315 303 K HA -0.168 4.265 4.320 -0.048 -0.141 0.281 303 K C 0.321 176.882 176.600 -0.065 0.000 1.086 303 K CA 0.858 57.118 56.287 -0.045 0.000 1.042 303 K CB -1.069 31.410 32.500 -0.036 0.000 0.949 303 K HN 0.248 8.483 8.250 -0.025 0.000 0.450 304 M N 5.641 125.185 119.600 -0.093 0.000 2.227 304 M HA 0.131 4.699 4.480 -0.104 -0.151 0.316 304 M C -0.266 175.915 176.300 -0.198 0.000 1.144 304 M CA 0.867 56.088 55.300 -0.133 0.000 1.121 304 M CB 2.146 34.657 32.600 -0.149 0.000 1.440 304 M HN -0.021 8.215 8.290 -0.090 0.000 0.473 305 S N -1.573 113.989 115.700 -0.230 0.000 2.607 305 S HA 0.364 4.538 4.470 -0.494 0.000 0.273 305 S C -1.736 172.663 174.600 -0.335 0.000 1.148 305 S CA -1.351 56.659 58.200 -0.316 0.000 0.833 305 S CB 2.872 65.996 63.200 -0.127 0.000 1.130 305 S HN 0.316 8.521 8.310 -0.175 0.000 0.470 306 F N -0.186 119.775 119.950 0.019 0.000 2.438 306 F HA 0.301 4.962 4.527 -0.008 -0.139 0.356 306 F C 0.633 176.434 175.800 0.002 0.000 1.099 306 F CA -0.337 57.665 58.000 0.004 0.000 1.185 306 F CB 0.181 39.183 39.000 0.003 0.000 1.115 306 F HN 0.433 8.489 8.300 -0.407 0.000 0.526 307 V N 3.156 123.157 119.914 0.144 0.000 2.951 307 V HA -0.192 3.976 4.120 0.081 0.000 0.255 307 V C -0.087 176.056 176.094 0.082 0.000 1.088 307 V CA 1.792 64.144 62.300 0.088 0.000 1.109 307 V CB 0.506 32.357 31.823 0.045 0.000 0.724 307 V HN 0.811 8.956 8.190 0.136 0.127 0.471 308 K N -0.350 120.102 120.400 0.087 0.000 2.553 308 K HA 0.198 4.528 4.320 0.018 0.000 0.250 308 K C -1.553 175.020 176.600 -0.044 0.000 0.953 308 K CA -1.514 54.785 56.287 0.020 0.000 0.800 308 K CB 3.282 35.776 32.500 -0.009 0.000 1.243 308 K HN -0.241 8.059 8.250 0.128 0.027 0.435 309 N N 5.048 123.636 118.700 -0.187 0.000 2.395 309 N HA -0.077 4.156 4.740 -0.844 0.000 0.246 309 N C -1.649 173.569 175.510 -0.487 0.000 1.246 309 N CA -0.676 52.021 53.050 -0.587 0.000 0.879 309 N CB -1.131 36.918 38.487 -0.730 0.000 1.098 309 N HN 0.289 8.597 8.380 -0.120 0.000 0.444 310 P HA -0.051 4.304 4.420 -0.250 -0.086 0.265 310 P C -0.684 176.548 177.300 -0.114 0.000 1.193 310 P CA 0.445 63.362 63.100 -0.305 0.000 0.765 310 P CB 0.153 31.718 31.700 -0.224 0.000 0.823 311 T N 0.685 115.114 114.554 -0.208 0.000 2.879 311 T HA 0.202 4.645 4.350 0.154 0.000 0.290 311 T C -1.548 172.849 174.700 -0.505 0.000 0.993 311 T CA -2.488 59.513 62.100 -0.165 0.000 0.975 311 T CB 2.627 71.482 68.868 -0.021 0.000 0.981 311 T HN 0.200 8.255 8.240 -0.251 0.034 0.439 312 D N 7.375 127.220 120.400 -0.925 0.000 2.451 312 D HA -0.194 4.207 4.640 -0.700 -0.181 0.254 312 D C 1.278 177.407 176.300 -0.285 0.000 1.204 312 D CA 0.519 54.098 54.000 -0.702 0.000 0.896 312 D CB -0.219 40.130 40.800 -0.751 0.000 1.136 312 D HN 0.416 7.932 8.370 -1.423 0.000 0.499 313 T N 3.397 117.821 114.554 -0.216 0.000 3.085 313 T HA -0.039 4.257 4.350 -0.091 0.000 0.263 313 T C 1.950 176.715 174.700 0.108 0.000 1.127 313 T CA 0.347 62.393 62.100 -0.090 0.000 1.103 313 T CB 0.610 69.362 68.868 -0.194 0.000 0.921 313 T HN 0.567 8.538 8.240 -0.266 0.109 0.510 314 G N 1.785 110.604 108.800 0.032 0.000 2.228 314 G HA2 -0.386 3.577 3.960 0.005 0.000 0.270 314 G HA3 -0.386 3.609 3.960 0.058 0.000 0.270 314 G C 0.156 175.093 174.900 0.062 0.000 0.976 314 G CA 1.609 46.739 45.100 0.050 0.000 0.636 314 G HN 0.550 9.133 8.290 -0.072 -0.336 0.542 315 H N 1.226 120.249 119.070 -0.078 0.000 2.547 315 H HA 0.029 4.556 4.556 -0.048 0.000 0.266 315 H C 1.070 176.348 175.328 -0.084 0.000 0.988 315 H CA 0.387 56.395 56.048 -0.068 0.000 1.147 315 H CB -0.071 29.651 29.762 -0.066 0.000 1.365 315 H HN -0.442 7.907 8.280 0.299 0.110 0.589 316 G N -1.615 107.182 108.800 -0.005 0.000 2.176 316 G HA2 -0.326 3.555 3.960 -0.132 0.000 0.232 316 G HA3 -0.326 3.586 3.960 -0.080 0.000 0.232 316 G C -1.025 173.797 174.900 -0.130 0.000 0.986 316 G CA -0.035 45.011 45.100 -0.090 0.000 0.643 316 G HN 0.209 8.391 8.290 -0.006 0.104 0.522 317 T N -2.777 111.698 114.554 -0.131 0.000 2.907 317 T HA 0.790 5.173 4.350 -0.176 -0.138 0.290 317 T C -2.067 172.473 174.700 -0.267 0.000 1.066 317 T CA -2.328 59.666 62.100 -0.176 0.000 1.012 317 T CB 3.715 72.496 68.868 -0.144 0.000 1.184 317 T HN -0.687 7.454 8.240 -0.088 0.046 0.522 318 V N 0.809 120.545 119.914 -0.297 0.000 2.447 318 V HA 0.333 4.352 4.120 -0.493 -0.194 0.292 318 V C -1.876 174.045 176.094 -0.289 0.000 1.021 318 V CA -0.684 61.367 62.300 -0.415 0.000 0.850 318 V CB 1.855 33.338 31.823 -0.566 0.000 1.005 318 V HN 0.828 8.876 8.190 -0.236 0.000 0.426 319 V N 8.504 128.262 119.914 -0.259 0.000 2.394 319 V HA 0.510 4.665 4.120 -0.154 -0.128 0.282 319 V C -1.852 174.151 176.094 -0.152 0.000 1.031 319 V CA -2.090 60.103 62.300 -0.178 0.000 0.881 319 V CB 2.060 33.785 31.823 -0.162 0.000 0.982 319 V HN 0.572 8.498 8.190 -0.295 0.087 0.451 320 M N 6.135 125.671 119.600 -0.106 0.000 2.667 320 M HA 0.630 5.126 4.480 -0.094 -0.072 0.286 320 M C -2.257 174.029 176.300 -0.022 0.000 1.270 320 M CA -1.322 53.936 55.300 -0.070 0.000 0.826 320 M CB 4.558 37.130 32.600 -0.046 0.000 1.743 320 M HN 1.205 9.440 8.290 -0.092 0.000 0.460 321 Q N -0.616 119.194 119.800 0.017 0.000 2.356 321 Q HA 0.917 5.449 4.340 0.014 -0.183 0.270 321 Q C -0.487 175.561 176.000 0.080 0.000 1.058 321 Q CA -1.554 54.268 55.803 0.032 0.000 0.802 321 Q CB 3.601 32.351 28.738 0.020 0.000 1.303 321 Q HN 0.328 8.515 8.270 0.032 0.102 0.444 322 V N -2.182 117.761 119.914 0.049 0.000 3.040 322 V HA 0.962 5.260 4.120 0.047 -0.150 0.312 322 V C -2.430 173.660 176.094 -0.008 0.000 1.115 322 V CA -2.962 59.355 62.300 0.029 0.000 0.998 322 V CB 3.884 35.716 31.823 0.015 0.000 1.042 322 V HN 1.076 9.281 8.190 0.024 0.000 0.433 323 K N 1.353 121.732 120.400 -0.035 0.000 2.426 323 K HA 0.624 5.083 4.320 -0.025 -0.154 0.251 323 K C -1.791 174.778 176.600 -0.052 0.000 0.941 323 K CA -1.737 54.529 56.287 -0.035 0.000 0.808 323 K CB 4.122 36.607 32.500 -0.024 0.000 1.265 323 K HN 0.745 8.957 8.250 -0.064 0.000 0.432 324 V N 3.710 123.601 119.914 -0.038 0.000 2.667 324 V HA 0.451 4.543 4.120 -0.047 0.000 0.308 324 V C -2.044 174.035 176.094 -0.026 0.000 1.048 324 V CA -3.594 58.684 62.300 -0.036 0.000 0.928 324 V CB 1.392 33.197 31.823 -0.029 0.000 1.004 324 V HN 0.394 8.567 8.190 -0.029 0.000 0.444 325 P HA 0.340 4.921 4.420 -0.016 -0.171 0.208 325 P C -1.563 175.730 177.300 -0.013 0.000 1.088 325 P CA 0.155 63.245 63.100 -0.018 0.000 0.962 325 P CB 1.827 33.516 31.700 -0.019 0.000 0.810 326 K N -2.738 117.655 120.400 -0.012 0.000 2.548 326 K HA 0.046 4.362 4.320 -0.007 0.000 0.282 326 K C -0.705 175.891 176.600 -0.007 0.000 1.006 326 K CA -1.296 54.986 56.287 -0.008 0.000 0.892 326 K CB 1.781 34.277 32.500 -0.007 0.000 1.499 326 K HN -0.815 7.426 8.250 -0.014 0.000 0.433 327 G N -1.829 106.969 108.800 -0.004 0.000 2.205 327 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.269 327 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.269 327 G C -1.118 173.781 174.900 -0.000 0.000 0.977 327 G CA 0.980 46.079 45.100 -0.002 0.000 0.652 327 G HN 0.233 8.520 8.290 -0.004 0.000 0.539 328 A N 0.050 122.869 122.820 -0.001 0.000 2.399 328 A HA 0.402 4.725 4.320 0.005 0.000 0.327 328 A C -2.805 174.781 177.584 0.003 0.000 1.367 328 A CA -2.720 49.318 52.037 0.002 0.000 0.842 328 A CB 0.742 19.740 19.000 -0.003 0.000 1.142 328 A HN -0.308 7.735 8.150 -0.004 0.104 0.495 329 P HA 0.663 5.292 4.420 0.007 -0.204 0.280 329 P C -1.198 176.113 177.300 0.018 0.000 1.300 329 P CA -0.969 62.138 63.100 0.010 0.000 0.785 329 P CB -0.864 30.841 31.700 0.010 0.000 0.874 330 c N -0.339 118.273 118.600 0.019 0.000 3.241 330 c HA 0.424 5.110 4.570 0.049 -0.086 0.348 330 c C -1.720 172.387 174.090 0.028 0.000 1.180 330 c CA -1.870 54.479 56.329 0.034 0.000 1.273 330 c CB 4.197 46.726 42.510 0.032 0.000 1.620 330 c HN 0.155 8.392 8.230 0.012 0.000 0.510 331 K N 2.905 123.336 120.400 0.051 0.000 2.262 331 K HA 0.325 4.811 4.320 0.014 -0.158 0.288 331 K C 0.187 176.773 176.600 -0.023 0.000 1.090 331 K CA -1.270 55.038 56.287 0.034 0.000 0.918 331 K CB -0.708 31.842 32.500 0.084 0.000 1.139 331 K HN 0.306 8.504 8.250 0.088 0.105 0.462 332 I N 2.380 122.917 120.570 -0.055 0.000 2.581 332 I HA 0.123 4.250 4.170 -0.071 0.000 0.285 332 I C -1.757 174.248 176.117 -0.186 0.000 1.129 332 I CA -3.159 58.087 61.300 -0.090 0.000 1.397 332 I CB 0.059 38.022 38.000 -0.061 0.000 1.399 332 I HN -0.020 8.169 8.210 -0.036 0.000 0.537 333 P HA 0.130 4.121 4.420 -0.716 0.000 0.274 333 P C -1.809 175.339 177.300 -0.253 0.000 1.291 333 P CA -0.532 62.281 63.100 -0.479 0.000 0.815 333 P CB -0.428 30.936 31.700 -0.561 0.000 0.897 334 V N 6.519 126.304 119.914 -0.215 0.000 2.347 334 V HA 0.512 4.739 4.120 -0.058 -0.142 0.280 334 V C -0.734 175.313 176.094 -0.079 0.000 1.021 334 V CA -0.961 61.279 62.300 -0.100 0.000 0.847 334 V CB 1.097 32.880 31.823 -0.066 0.000 0.990 334 V HN -0.227 7.800 8.190 -0.272 0.000 0.444 335 I N 3.033 123.588 120.570 -0.025 0.000 3.002 335 I HA 0.523 4.693 4.170 0.001 0.000 0.310 335 I C -2.296 173.850 176.117 0.048 0.000 1.087 335 I CA -2.674 58.631 61.300 0.008 0.000 1.017 335 I CB 3.532 41.543 38.000 0.017 0.000 1.226 335 I HN 0.936 9.145 8.210 -0.001 0.000 0.443 336 V N 1.198 121.145 119.914 0.055 0.000 2.668 336 V HA 0.678 5.038 4.120 0.105 -0.177 0.304 336 V C -1.648 174.496 176.094 0.084 0.000 1.071 336 V CA -1.043 61.301 62.300 0.074 0.000 0.894 336 V CB 3.166 35.014 31.823 0.042 0.000 1.008 336 V HN 0.280 8.498 8.190 0.047 0.000 0.425 337 A N 6.214 129.110 122.820 0.127 0.000 2.552 337 A HA 0.496 4.879 4.320 0.105 0.000 0.288 337 A C -2.697 175.017 177.584 0.217 0.000 1.193 337 A CA -0.744 51.379 52.037 0.143 0.000 0.713 337 A CB 3.325 22.405 19.000 0.133 0.000 1.305 337 A HN 1.038 9.286 8.150 0.164 0.000 0.424 338 D N -2.822 117.706 120.400 0.214 0.000 2.469 338 D HA 0.117 4.996 4.640 0.399 0.000 0.215 338 D C -0.872 175.599 176.300 0.285 0.000 1.154 338 D CA 1.698 55.873 54.000 0.293 0.000 0.832 338 D CB 0.910 41.807 40.800 0.161 0.000 1.008 338 D HN 0.441 8.900 8.370 0.149 0.000 0.506 339 D N -5.616 114.865 120.400 0.135 0.000 2.539 339 D HA 0.012 4.644 4.640 -0.013 0.000 0.232 339 D C 0.099 176.331 176.300 -0.114 0.000 1.256 339 D CA -0.109 53.890 54.000 -0.002 0.000 0.810 339 D CB 0.608 41.425 40.800 0.029 0.000 1.090 339 D HN -0.010 8.384 8.370 0.157 0.070 0.519 340 L N -4.230 116.869 121.223 -0.206 0.000 5.144 340 L HA -0.408 3.797 4.340 -0.226 0.000 0.440 340 L C -0.156 176.675 176.870 -0.065 0.000 1.049 340 L CA 1.867 56.574 54.840 -0.221 0.000 1.070 340 L CB -2.174 39.696 42.059 -0.314 0.000 1.866 340 L HN -0.194 7.937 8.230 -0.165 0.000 0.743 341 T N -3.799 110.741 114.554 -0.022 0.000 3.016 341 T HA 0.099 4.452 4.350 0.005 0.000 0.271 341 T C -0.593 174.125 174.700 0.030 0.000 0.968 341 T CA -0.442 61.660 62.100 0.004 0.000 0.891 341 T CB 1.797 70.662 68.868 -0.004 0.000 1.149 341 T HN -0.261 8.159 8.240 -0.020 -0.192 0.524 342 A N -0.192 122.654 122.820 0.044 0.000 3.009 342 A HA -0.325 4.152 4.320 0.067 -0.117 0.264 342 A C -0.777 176.839 177.584 0.053 0.000 1.408 342 A CA 1.044 53.115 52.037 0.058 0.000 0.789 342 A CB -2.559 16.478 19.000 0.061 0.000 1.040 342 A HN 0.469 8.981 8.150 0.041 -0.337 0.576 343 A N -0.609 122.237 122.820 0.044 0.000 1.877 343 A HA -0.162 4.181 4.320 0.038 0.000 0.216 343 A C 0.930 178.541 177.584 0.046 0.000 1.186 343 A CA 1.819 53.880 52.037 0.040 0.000 0.620 343 A CB 0.343 19.362 19.000 0.031 0.000 0.822 343 A HN 0.016 8.658 8.150 0.040 -0.467 0.443 344 I N -1.025 119.577 120.570 0.053 0.000 2.720 344 I HA -0.131 4.069 4.170 0.049 0.000 0.287 344 I C -0.965 175.188 176.117 0.058 0.000 1.090 344 I CA -0.167 61.167 61.300 0.056 0.000 1.384 344 I CB 0.019 38.058 38.000 0.065 0.000 1.420 344 I HN -0.070 8.627 8.210 0.057 -0.453 0.575 345 N N 3.644 122.375 118.700 0.053 0.000 2.733 345 N HA 0.170 5.046 4.740 0.054 -0.104 0.271 345 N C -0.832 174.703 175.510 0.041 0.000 1.720 345 N CA -0.380 52.700 53.050 0.051 0.000 0.803 345 N CB 0.971 39.492 38.487 0.056 0.000 1.208 345 N HN 0.135 8.545 8.380 0.049 0.000 0.498 346 K N 1.431 121.856 120.400 0.040 0.000 1.980 346 K HA -0.158 4.181 4.320 0.032 0.000 0.208 346 K C 0.004 176.612 176.600 0.014 0.000 1.043 346 K CA 2.431 58.736 56.287 0.030 0.000 0.938 346 K CB 0.610 33.131 32.500 0.035 0.000 0.724 346 K HN 0.049 8.329 8.250 0.049 0.000 0.438 347 G N -3.924 104.880 108.800 0.007 0.000 2.437 347 G HA2 0.404 4.416 3.960 -0.027 0.000 0.319 347 G HA3 0.404 4.353 3.960 -0.021 -0.001 0.319 347 G C -1.804 173.086 174.900 -0.017 0.000 1.158 347 G CA -1.295 43.796 45.100 -0.015 0.000 0.899 347 G HN -0.818 7.482 8.290 0.018 0.000 0.502 348 I N 0.951 121.502 120.570 -0.032 0.000 2.498 348 I HA 0.203 4.362 4.170 -0.018 0.000 0.301 348 I C -0.498 175.595 176.117 -0.039 0.000 0.984 348 I CA -1.780 59.502 61.300 -0.030 0.000 1.204 348 I CB 3.121 41.101 38.000 -0.034 0.000 1.362 348 I HN 0.742 8.822 8.210 -0.047 0.101 0.471 349 L N 5.335 126.538 121.223 -0.033 0.000 2.369 349 L HA 0.000 4.314 4.340 -0.044 0.000 0.279 349 L C 0.218 177.064 176.870 -0.040 0.000 1.108 349 L CA 0.631 55.448 54.840 -0.038 0.000 0.852 349 L CB -1.437 40.603 42.059 -0.032 0.000 1.169 349 L HN 0.242 8.458 8.230 -0.024 0.000 0.452 350 V N 6.841 126.724 119.914 -0.051 0.000 2.346 350 V HA -0.111 3.981 4.120 -0.047 0.000 0.244 350 V C 0.812 176.879 176.094 -0.044 0.000 1.037 350 V CA 2.687 64.956 62.300 -0.052 0.000 1.029 350 V CB 0.910 32.692 31.823 -0.070 0.000 0.663 350 V HN 0.753 8.807 8.190 -0.058 0.102 0.454 351 T N -0.328 114.199 114.554 -0.045 0.000 2.884 351 T HA 0.112 4.442 4.350 -0.033 0.000 0.277 351 T C -0.272 174.410 174.700 -0.030 0.000 0.976 351 T CA -1.262 60.816 62.100 -0.037 0.000 0.956 351 T CB 0.999 69.843 68.868 -0.041 0.000 1.113 351 T HN -0.691 7.519 8.240 -0.050 0.000 0.554 352 V N -0.251 119.649 119.914 -0.025 0.000 2.694 352 V HA -0.037 4.073 4.120 -0.016 0.000 0.306 352 V C -1.033 175.047 176.094 -0.022 0.000 1.054 352 V CA 0.045 62.334 62.300 -0.019 0.000 1.161 352 V CB 0.395 32.209 31.823 -0.015 0.000 0.916 352 V HN 0.007 8.182 8.190 -0.025 0.000 0.490 353 N N 5.357 124.045 118.700 -0.020 0.000 2.405 353 N HA 0.126 4.845 4.740 -0.035 0.000 0.260 353 N C -1.084 174.413 175.510 -0.021 0.000 1.152 353 N CA -1.769 51.265 53.050 -0.027 0.000 0.948 353 N CB 1.059 39.528 38.487 -0.030 0.000 1.111 353 N HN 0.102 8.473 8.380 -0.014 0.000 0.485 354 P HA 0.254 4.666 4.420 -0.013 0.000 0.279 354 P C -1.774 175.517 177.300 -0.014 0.000 1.282 354 P CA -0.982 62.107 63.100 -0.017 0.000 0.788 354 P CB 1.104 32.793 31.700 -0.019 0.000 1.139 355 I N -3.791 116.774 120.570 -0.008 0.000 2.478 355 I HA 0.467 4.828 4.170 -0.001 -0.192 0.287 355 I C -1.586 174.528 176.117 -0.004 0.000 1.042 355 I CA -2.343 58.957 61.300 -0.001 0.000 1.067 355 I CB 3.331 41.335 38.000 0.006 0.000 1.233 355 I HN -0.048 8.158 8.210 -0.008 0.000 0.431 356 A N 8.853 131.670 122.820 -0.004 0.000 2.541 356 A HA 0.130 4.627 4.320 -0.007 -0.182 0.293 356 A C -1.006 176.578 177.584 -0.001 0.000 1.307 356 A CA -0.005 52.029 52.037 -0.005 0.000 0.978 356 A CB -0.619 18.377 19.000 -0.007 0.000 1.111 356 A HN 0.935 8.984 8.150 -0.003 0.100 0.535 357 S N 3.722 119.421 115.700 -0.001 0.000 2.503 357 S HA 0.161 4.632 4.470 0.002 0.000 0.215 357 S C -0.428 174.171 174.600 -0.001 0.000 1.003 357 S CA 0.520 58.719 58.200 0.000 0.000 0.910 357 S CB 0.442 63.642 63.200 0.000 0.000 0.790 357 S HN 0.707 9.364 8.310 -0.003 -0.349 0.514 358 T N 3.123 117.675 114.554 -0.003 0.000 2.807 358 T HA 0.406 4.755 4.350 -0.002 0.000 0.279 358 T C -0.075 174.622 174.700 -0.005 0.000 0.993 358 T CA -1.324 60.774 62.100 -0.003 0.000 0.970 358 T CB 1.546 70.412 68.868 -0.004 0.000 0.950 358 T HN -0.407 8.357 8.240 -0.004 -0.526 0.441 359 N N 3.279 121.976 118.700 -0.004 0.000 2.453 359 N HA -0.236 4.651 4.740 -0.006 -0.150 0.183 359 N C 0.524 176.029 175.510 -0.009 0.000 1.041 359 N CA 1.725 54.771 53.050 -0.006 0.000 0.900 359 N CB 0.121 38.605 38.487 -0.005 0.000 0.961 359 N HN 0.360 8.738 8.380 -0.003 0.000 0.443 360 D N -2.210 118.185 120.400 -0.008 0.000 2.340 360 D HA 0.089 4.967 4.640 -0.012 -0.245 0.220 360 D C -0.867 175.426 176.300 -0.010 0.000 1.039 360 D CA -0.371 53.623 54.000 -0.009 0.000 0.866 360 D CB 0.134 40.929 40.800 -0.007 0.000 0.913 360 D HN -0.236 8.085 8.370 -0.006 0.046 0.523 361 D N 0.308 120.702 120.400 -0.010 0.000 2.525 361 D HA -0.205 4.429 4.640 -0.009 0.000 0.235 361 D C -1.330 174.962 176.300 -0.013 0.000 1.137 361 D CA 1.841 55.834 54.000 -0.010 0.000 0.868 361 D CB 0.572 41.366 40.800 -0.010 0.000 1.180 361 D HN -0.261 7.927 8.370 -0.009 0.176 0.465 362 E N -0.464 119.730 120.200 -0.011 0.000 2.317 362 E HA 0.720 5.202 4.350 -0.013 -0.140 0.270 362 E C -2.020 174.575 176.600 -0.008 0.000 0.885 362 E CA -2.014 54.381 56.400 -0.009 0.000 0.760 362 E CB 4.039 33.735 29.700 -0.006 0.000 1.227 362 E HN -0.085 8.270 8.360 -0.009 0.000 0.434 363 V N 1.722 121.631 119.914 -0.007 0.000 3.077 363 V HA 0.207 4.321 4.120 -0.011 0.000 0.299 363 V C -2.343 173.745 176.094 -0.009 0.000 1.276 363 V CA -1.563 60.731 62.300 -0.010 0.000 0.993 363 V CB 4.486 36.301 31.823 -0.014 0.000 1.076 363 V HN 0.958 9.145 8.190 -0.005 0.000 0.434 364 L N 7.350 128.564 121.223 -0.015 0.000 2.410 364 L HA 0.251 4.812 4.340 -0.021 -0.234 0.273 364 L C -1.162 175.692 176.870 -0.027 0.000 1.144 364 L CA 0.502 55.328 54.840 -0.023 0.000 0.863 364 L CB -0.542 41.499 42.059 -0.030 0.000 1.140 364 L HN 0.281 8.500 8.230 -0.017 0.000 0.463 365 I N 5.439 125.991 120.570 -0.030 0.000 2.686 365 I HA 0.280 4.426 4.170 -0.040 0.000 0.295 365 I C -1.797 174.285 176.117 -0.058 0.000 1.114 365 I CA -0.909 60.368 61.300 -0.038 0.000 1.038 365 I CB 3.809 41.794 38.000 -0.025 0.000 1.238 365 I HN 0.842 9.034 8.210 -0.030 0.000 0.420 366 E N 4.432 124.590 120.200 -0.070 0.000 2.195 366 E HA 0.801 5.264 4.350 -0.114 -0.181 0.271 366 E C -0.600 175.947 176.600 -0.088 0.000 0.923 366 E CA -1.702 54.641 56.400 -0.095 0.000 0.790 366 E CB 2.864 32.502 29.700 -0.104 0.000 1.155 366 E HN 0.281 8.605 8.360 -0.060 0.000 0.402 367 V N -3.009 116.840 119.914 -0.109 0.000 3.046 367 V HA 0.870 5.091 4.120 -0.078 -0.147 0.316 367 V C -2.204 173.815 176.094 -0.127 0.000 1.104 367 V CA -3.492 58.749 62.300 -0.098 0.000 1.006 367 V CB 3.850 35.628 31.823 -0.076 0.000 1.058 367 V HN 0.870 8.975 8.190 -0.140 0.000 0.440 368 N N 1.721 120.356 118.700 -0.108 0.000 2.576 368 N HA 0.585 5.229 4.740 -0.159 0.000 0.269 368 N C -2.737 172.705 175.510 -0.113 0.000 1.058 368 N CA -2.859 50.115 53.050 -0.127 0.000 0.860 368 N CB 3.651 42.071 38.487 -0.112 0.000 1.249 368 N HN 0.756 8.982 8.380 -0.083 0.103 0.525 369 P HA 0.372 4.751 4.420 -0.068 0.000 0.276 369 P C -1.843 175.361 177.300 -0.160 0.000 1.252 369 P CA -1.861 61.177 63.100 -0.103 0.000 0.802 369 P CB -0.831 30.821 31.700 -0.081 0.000 1.035 370 P HA -0.025 4.204 4.420 -0.319 0.000 0.286 370 P C -0.837 176.329 177.300 -0.223 0.000 1.293 370 P CA -0.648 62.341 63.100 -0.185 0.000 0.770 370 P CB 0.592 32.283 31.700 -0.016 0.000 1.206 371 F N -2.339 117.619 119.950 0.013 0.000 2.595 371 F HA -0.396 4.146 4.527 0.025 0.000 0.359 371 F C 1.121 176.941 175.800 0.032 0.000 1.147 371 F CA 1.849 59.863 58.000 0.023 0.000 1.341 371 F CB -0.101 38.911 39.000 0.020 0.000 1.104 371 F HN -0.161 8.057 8.300 -0.137 0.000 0.603 372 G N 3.971 112.904 108.800 0.221 0.000 2.615 372 G HA2 -0.320 3.824 3.960 0.170 0.000 0.218 372 G HA3 -0.320 3.727 3.960 0.145 0.000 0.218 372 G C -1.413 173.554 174.900 0.111 0.000 1.339 372 G CA -0.857 44.339 45.100 0.160 0.000 0.884 372 G HN -0.391 7.957 8.290 0.252 0.093 0.559 373 D N 3.090 123.544 120.400 0.091 0.000 2.368 373 D HA 0.241 4.847 4.640 -0.056 0.000 0.240 373 D C -0.095 176.116 176.300 -0.149 0.000 1.169 373 D CA 1.846 55.831 54.000 -0.026 0.000 0.906 373 D CB 0.967 41.792 40.800 0.041 0.000 1.187 373 D HN -0.248 8.191 8.370 0.114 0.000 0.435 374 S N -2.169 113.299 115.700 -0.388 0.000 2.595 374 S HA 0.569 5.227 4.470 -0.154 -0.280 0.270 374 S C -1.731 172.520 174.600 -0.583 0.000 1.145 374 S CA -0.012 58.015 58.200 -0.290 0.000 0.825 374 S CB 3.725 66.876 63.200 -0.082 0.000 1.107 374 S HN 0.041 7.922 8.310 -0.714 0.000 0.461 375 Y N -0.128 120.171 120.300 -0.002 0.000 2.338 375 Y HA 0.246 4.951 4.550 0.034 -0.135 0.328 375 Y C -0.583 175.372 175.900 0.092 0.000 0.965 375 Y CA -1.226 56.896 58.100 0.036 0.000 1.208 375 Y CB 1.474 39.946 38.460 0.020 0.000 1.132 375 Y HN 0.962 9.205 8.280 0.109 0.103 0.469 376 I N 3.482 124.210 120.570 0.263 0.000 2.556 376 I HA -0.049 4.221 4.170 0.165 0.000 0.284 376 I C -0.229 176.052 176.117 0.273 0.000 1.114 376 I CA -0.784 60.654 61.300 0.230 0.000 1.418 376 I CB -1.075 37.062 38.000 0.228 0.000 1.394 376 I HN 0.965 9.353 8.210 0.297 0.000 0.552 377 I N 8.264 128.957 120.570 0.204 0.000 2.465 377 I HA 0.433 4.911 4.170 0.234 -0.168 0.291 377 I C -1.388 174.803 176.117 0.124 0.000 1.014 377 I CA -0.960 60.446 61.300 0.177 0.000 1.093 377 I CB 3.409 41.479 38.000 0.116 0.000 1.267 377 I HN 1.098 9.294 8.210 0.150 0.104 0.431 378 V N 7.072 127.047 119.914 0.102 0.000 2.325 378 V HA 0.519 4.638 4.120 -0.002 0.000 0.280 378 V C -0.808 175.249 176.094 -0.062 0.000 1.016 378 V CA -1.545 60.755 62.300 0.000 0.000 0.818 378 V CB 0.587 32.383 31.823 -0.046 0.000 1.019 378 V HN 0.839 9.102 8.190 0.122 0.000 0.434 379 G N 8.079 116.844 108.800 -0.058 0.000 2.408 379 G HA2 -0.187 3.733 3.960 -0.066 0.000 0.682 379 G HA3 -0.187 3.735 3.960 -0.062 0.000 0.682 379 G C -2.428 172.458 174.900 -0.022 0.000 1.303 379 G CA -0.007 45.060 45.100 -0.056 0.000 0.966 379 G HN 0.656 8.906 8.290 -0.066 0.000 0.560 380 T N -1.467 113.086 114.554 -0.002 0.000 2.901 380 T HA 0.439 4.807 4.350 0.030 0.000 0.293 380 T C -0.598 174.112 174.700 0.017 0.000 1.084 380 T CA -2.566 59.552 62.100 0.029 0.000 1.008 380 T CB 2.443 71.359 68.868 0.080 0.000 1.170 380 T HN -0.305 7.929 8.240 -0.011 0.000 0.509 381 G N 2.159 110.971 108.800 0.020 0.000 2.855 381 G HA2 -0.424 3.542 3.960 0.011 0.000 0.352 381 G HA3 -0.424 3.540 3.960 0.007 0.000 0.352 381 G C 0.344 175.243 174.900 -0.000 0.000 1.415 381 G CA 0.525 45.630 45.100 0.009 0.000 0.871 381 G HN 0.005 8.312 8.290 0.028 0.000 0.543 382 D N -1.501 118.897 120.400 -0.003 0.000 2.221 382 D HA -0.358 4.278 4.640 -0.007 0.000 0.204 382 D C 0.532 176.822 176.300 -0.016 0.000 0.982 382 D CA 1.879 55.874 54.000 -0.008 0.000 0.857 382 D CB -0.946 39.850 40.800 -0.007 0.000 0.934 382 D HN 0.422 8.791 8.370 -0.002 0.000 0.475 383 S N -1.113 114.575 115.700 -0.019 0.000 2.528 383 S HA -0.202 4.246 4.470 -0.035 0.000 0.244 383 S C -0.106 174.463 174.600 -0.052 0.000 0.982 383 S CA 1.571 59.751 58.200 -0.033 0.000 0.953 383 S CB -0.130 63.054 63.200 -0.027 0.000 0.754 383 S HN -0.016 8.258 8.310 -0.013 0.028 0.529 384 R N 0.188 120.663 120.500 -0.042 0.000 2.459 384 R HA 0.287 4.705 4.340 -0.082 -0.128 0.281 384 R C -0.785 175.480 176.300 -0.059 0.000 1.050 384 R CA -0.394 55.673 56.100 -0.054 0.000 1.055 384 R CB 1.376 31.663 30.300 -0.021 0.000 1.045 384 R HN -0.760 7.409 8.270 -0.025 0.086 0.495 385 L N -0.236 120.927 121.223 -0.099 0.000 2.286 385 L HA 0.424 4.774 4.340 0.017 0.000 0.265 385 L C -1.302 175.664 176.870 0.160 0.000 1.012 385 L CA -1.322 53.493 54.840 -0.042 0.000 0.818 385 L CB 3.342 45.218 42.059 -0.306 0.000 1.337 385 L HN 0.640 8.790 8.230 -0.133 0.000 0.438 386 T N -1.105 113.658 114.554 0.349 0.000 2.883 386 T HA 0.703 5.512 4.350 0.509 -0.153 0.301 386 T C -1.611 173.393 174.700 0.507 0.000 1.158 386 T CA -1.635 60.726 62.100 0.435 0.000 1.007 386 T CB 2.021 71.026 68.868 0.229 0.000 1.186 386 T HN -0.119 8.318 8.240 0.327 0.000 0.499 387 Y N 4.231 124.661 120.300 0.218 0.000 2.386 387 Y HA 0.186 4.739 4.550 0.005 0.000 0.334 387 Y C -2.366 173.565 175.900 0.053 0.000 1.002 387 Y CA -0.954 57.150 58.100 0.006 0.000 1.068 387 Y CB 3.771 42.031 38.460 -0.332 0.000 1.203 387 Y HN 0.863 9.405 8.280 0.437 0.000 0.443 388 Q N 8.353 128.048 119.800 -0.175 0.000 2.313 388 Q HA -0.110 4.230 4.340 -0.198 -0.119 0.266 388 Q C -1.297 174.476 176.000 -0.378 0.000 0.989 388 Q CA 1.038 56.691 55.803 -0.249 0.000 0.890 388 Q CB 0.829 29.418 28.738 -0.249 0.000 1.200 388 Q HN 0.314 8.279 8.270 -0.508 0.000 0.396 389 W N 7.335 128.440 121.300 -0.326 0.000 3.042 389 W HA 0.222 4.842 4.660 -0.066 0.000 0.337 389 W C -1.933 174.319 176.519 -0.445 0.000 1.086 389 W CA -0.527 56.689 57.345 -0.214 0.000 1.236 389 W CB 3.226 32.648 29.460 -0.064 0.000 1.381 389 W HN 0.871 8.680 8.180 -0.441 0.107 0.472 390 H N 4.238 123.411 119.070 0.171 0.000 2.459 390 H HA 0.266 4.972 4.556 0.064 -0.112 0.332 390 H C -1.077 174.398 175.328 0.244 0.000 1.094 390 H CA -0.793 55.327 56.048 0.120 0.000 1.224 390 H CB 2.336 32.105 29.762 0.013 0.000 1.449 390 H HN 0.081 8.525 8.280 0.272 0.000 0.484 391 K N 2.639 123.187 120.400 0.246 0.000 2.110 391 K HA 0.257 4.703 4.320 0.210 0.000 0.263 391 K C -0.594 176.128 176.600 0.204 0.000 0.975 391 K CA -2.328 54.072 56.287 0.188 0.000 0.895 391 K CB 2.256 34.795 32.500 0.064 0.000 1.060 391 K HN 0.511 8.746 8.250 0.181 0.124 0.448 392 E N 1.970 122.288 120.200 0.197 0.000 2.765 392 E HA -0.444 4.127 4.350 0.142 -0.135 0.256 392 E C 0.591 177.311 176.600 0.200 0.000 0.935 392 E CA 1.210 57.718 56.400 0.179 0.000 0.954 392 E CB -1.086 28.712 29.700 0.163 0.000 0.908 392 E HN 0.396 8.864 8.360 0.180 0.000 0.500 393 G N 4.757 113.632 108.800 0.125 0.000 2.273 393 G HA2 -0.222 3.761 3.960 0.039 0.000 0.162 393 G HA3 -0.222 3.782 3.960 0.074 0.000 0.162 393 G C -0.873 174.067 174.900 0.066 0.000 1.006 393 G CA 0.178 45.324 45.100 0.077 0.000 0.704 393 G HN 0.446 8.796 8.290 0.101 0.000 0.487 394 S N 0.581 116.330 115.700 0.082 0.000 3.386 394 S HA 0.218 4.719 4.470 0.051 0.000 0.181 394 S C 1.175 175.801 174.600 0.042 0.000 0.763 394 S CA 0.214 58.454 58.200 0.067 0.000 0.847 394 S CB 0.932 64.188 63.200 0.092 0.000 0.980 394 S HN -0.236 8.134 8.310 0.100 0.000 0.676 395 S N 0.305 116.029 115.700 0.040 0.000 2.503 395 S HA 0.011 4.476 4.470 -0.007 0.000 0.217 395 S C -0.007 174.560 174.600 -0.055 0.000 0.999 395 S CA 1.087 59.279 58.200 -0.012 0.000 0.914 395 S CB 0.727 63.911 63.200 -0.028 0.000 0.782 395 S HN 0.184 8.540 8.310 0.077 0.000 0.520 396 I N -0.763 119.788 120.570 -0.033 0.000 3.006 396 I HA 0.244 4.391 4.170 -0.039 0.000 0.306 396 I C -1.031 175.098 176.117 0.021 0.000 1.250 396 I CA -0.834 60.445 61.300 -0.034 0.000 0.996 396 I CB 2.930 40.872 38.000 -0.097 0.000 1.261 396 I HN -0.760 7.458 8.210 0.013 0.000 0.442 397 G N 1.975 110.787 108.800 0.020 0.000 2.777 397 G HA2 -0.078 3.906 3.960 0.040 0.000 0.211 397 G HA3 -0.078 3.897 3.960 0.026 0.000 0.211 397 G C -0.767 174.171 174.900 0.063 0.000 1.149 397 G CA 0.892 46.014 45.100 0.037 0.000 0.785 397 G HN 0.126 8.418 8.290 0.003 0.000 0.536 398 K N 0.000 120.446 120.400 0.077 0.000 2.780 398 K HA 0.000 4.398 4.320 0.129 0.000 0.191 398 K CA 0.000 56.355 56.287 0.113 0.000 0.838 398 K CB 0.000 32.555 32.500 0.092 0.000 1.064 398 K HN 0.000 8.242 8.250 0.060 0.044 0.543