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 2kwn_1_A DATA FIRST_RESID 259 DATA SEQUENCE GSYCDFCLGG SNMNKKSGRP EELVSCADCG RSGHPTCLQF TLNMTEAVKT DATA SEQUENCE YKWQCIECKS CILCGTSEND DQLLFCDDCD RGYHMYCLNP PVAEPPEGSW DATA SEQUENCE SCHLCWELLK EKAS 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 259 G HA2 0.000 nan 3.960 nan 0.000 0.244 259 G HA3 0.000 3.943 3.960 -0.029 0.000 0.244 259 G C 0.000 174.861 174.900 -0.065 0.000 0.946 259 G CA 0.000 45.082 45.100 -0.029 0.000 0.502 260 S N -1.145 114.467 115.700 -0.146 0.000 3.460 260 S HA -0.244 3.890 4.470 -0.560 0.000 0.637 260 S C -2.122 172.345 174.600 -0.222 0.000 2.505 260 S CA 1.539 59.545 58.200 -0.323 0.000 2.686 260 S CB 0.336 63.398 63.200 -0.230 0.000 0.330 260 S HN 0.034 8.262 8.310 -0.136 0.000 1.795 261 Y N -9.028 111.243 120.300 -0.048 0.000 2.732 261 Y HA 0.186 4.731 4.550 -0.120 -0.067 0.342 261 Y C -1.904 173.914 175.900 -0.138 0.000 1.203 261 Y CA -2.660 55.384 58.100 -0.094 0.000 1.092 261 Y CB 0.818 39.247 38.460 -0.052 0.000 1.345 261 Y HN -0.270 7.712 8.280 -0.496 0.000 0.458 262 C N 0.816 120.108 119.300 -0.014 0.000 2.642 262 C HA -0.100 4.442 4.460 -0.056 -0.115 0.420 262 C C 0.769 175.885 174.990 0.210 0.000 1.349 262 C CA 0.969 59.943 59.018 -0.074 0.000 1.821 262 C CB 0.771 28.172 27.740 -0.565 0.000 2.637 262 C HN 0.720 8.830 8.230 -0.200 0.000 0.605 263 D N 7.245 127.807 120.400 0.270 0.000 2.378 263 D HA -0.159 4.571 4.640 0.150 0.000 0.227 263 D C -0.392 175.835 176.300 -0.122 0.000 1.012 263 D CA 1.838 55.890 54.000 0.086 0.000 0.905 263 D CB -0.107 40.680 40.800 -0.022 0.000 0.895 263 D HN 0.285 8.775 8.370 0.312 0.068 0.532 264 F N -2.909 117.034 119.950 -0.012 0.000 2.602 264 F HA 0.146 4.668 4.527 -0.009 0.000 0.284 264 F C 0.139 175.936 175.800 -0.005 0.000 1.111 264 F CA 1.024 59.021 58.000 -0.004 0.000 1.405 264 F CB 1.201 40.209 39.000 0.013 0.000 1.121 264 F HN -0.279 8.211 8.300 0.511 0.116 0.603 265 C N -4.862 114.553 119.300 0.191 0.000 3.637 265 C HA 0.372 4.873 4.460 0.068 0.000 0.439 265 C C -1.060 173.911 174.990 -0.032 0.000 1.443 265 C CA -0.751 58.328 59.018 0.100 0.000 2.037 265 C CB 2.218 30.075 27.740 0.196 0.000 2.957 265 C HN -0.619 7.732 8.230 0.202 0.000 0.669 266 L N -2.454 118.707 121.223 -0.103 0.000 3.512 266 L HA -0.404 3.753 4.340 -0.466 -0.097 0.446 266 L C -0.127 176.653 176.870 -0.150 0.000 1.290 266 L CA -0.099 54.496 54.840 -0.410 0.000 0.871 266 L CB -2.481 39.145 42.059 -0.723 0.000 1.767 266 L HN 0.294 8.408 8.230 -0.013 0.108 0.855 267 G N -1.351 107.480 108.800 0.052 0.000 2.534 267 G HA2 0.459 4.467 3.960 0.080 0.000 0.224 267 G HA3 0.459 4.648 3.960 0.160 -0.133 0.224 267 G C -0.750 174.240 174.900 0.150 0.000 1.822 267 G CA -0.507 44.662 45.100 0.115 0.000 0.805 267 G HN 0.069 8.378 8.290 0.033 0.000 0.649 268 G N -2.394 106.475 108.800 0.115 0.000 2.316 268 G HA2 -0.008 4.091 3.960 0.046 0.000 0.296 268 G HA3 -0.008 4.004 3.960 0.087 0.000 0.296 268 G C -1.608 173.343 174.900 0.085 0.000 1.399 268 G CA -0.314 44.832 45.100 0.078 0.000 0.833 268 G HN -0.757 7.620 8.290 0.146 0.000 0.565 269 S N 0.277 116.001 115.700 0.040 0.000 2.754 269 S HA -0.110 4.466 4.470 0.074 -0.062 0.223 269 S C -0.877 173.755 174.600 0.054 0.000 0.951 269 S CA 0.943 59.170 58.200 0.045 0.000 0.954 269 S CB -0.221 62.981 63.200 0.003 0.000 0.780 269 S HN 0.548 8.869 8.310 0.018 0.000 0.509 270 N N -5.840 112.901 118.700 0.067 0.000 2.228 270 N HA 0.083 4.848 4.740 0.041 0.000 0.237 270 N C -1.616 173.927 175.510 0.055 0.000 1.382 270 N CA -0.615 52.465 53.050 0.049 0.000 0.787 270 N CB 0.810 39.316 38.487 0.032 0.000 1.320 270 N HN -0.402 7.892 8.380 0.084 0.136 0.507 271 M N 0.110 119.765 119.600 0.091 0.000 2.480 271 M HA -0.054 4.457 4.480 0.052 0.000 0.186 271 M C -2.846 173.541 176.300 0.146 0.000 0.948 271 M CA 0.632 55.983 55.300 0.085 0.000 0.857 271 M CB 2.447 35.088 32.600 0.069 0.000 2.723 271 M HN -0.628 7.652 8.290 0.133 0.090 0.410 272 N N 4.958 123.707 118.700 0.082 0.000 2.488 272 N HA 0.087 5.001 4.740 0.291 0.000 0.274 272 N C -0.052 175.497 175.510 0.065 0.000 1.111 272 N CA -0.439 52.642 53.050 0.052 0.000 0.974 272 N CB 1.776 40.119 38.487 -0.240 0.000 1.089 272 N HN 0.322 8.575 8.380 0.023 0.141 0.465 273 K N 4.577 125.058 120.400 0.134 0.000 2.243 273 K HA -0.131 4.218 4.320 0.048 0.000 0.201 273 K C 0.991 177.611 176.600 0.034 0.000 1.051 273 K CA 1.816 58.145 56.287 0.070 0.000 0.970 273 K CB 0.205 32.746 32.500 0.067 0.000 0.755 273 K HN 0.366 8.786 8.250 0.282 0.000 0.465 274 K N -3.536 116.880 120.400 0.027 0.000 2.373 274 K HA 0.140 4.462 4.320 0.004 0.000 0.202 274 K C -0.238 176.341 176.600 -0.035 0.000 1.025 274 K CA 0.102 56.389 56.287 0.000 0.000 1.115 274 K CB 0.623 33.133 32.500 0.017 0.000 0.858 274 K HN -0.163 8.437 8.250 0.045 -0.323 0.525 275 S N -2.077 113.588 115.700 -0.058 0.000 2.728 275 S HA 0.163 4.598 4.470 -0.059 0.000 0.257 275 S C 0.206 174.776 174.600 -0.051 0.000 1.060 275 S CA -0.088 58.068 58.200 -0.073 0.000 1.126 275 S CB 1.179 64.300 63.200 -0.131 0.000 1.099 275 S HN -0.664 7.536 8.310 -0.050 0.080 0.617 276 G N 0.531 109.312 108.800 -0.032 0.000 2.212 276 G HA2 -0.381 3.636 3.960 -0.005 0.000 0.267 276 G HA3 -0.381 3.570 3.960 -0.015 0.000 0.267 276 G C -1.674 173.214 174.900 -0.020 0.000 1.002 276 G CA 1.059 46.149 45.100 -0.017 0.000 0.729 276 G HN -0.333 7.942 8.290 -0.026 0.000 0.517 277 R N -3.952 116.527 120.500 -0.035 0.000 2.808 277 R HA 0.428 4.758 4.340 -0.017 0.000 0.272 277 R C -2.925 173.355 176.300 -0.034 0.000 0.995 277 R CA -3.922 52.159 56.100 -0.032 0.000 0.917 277 R CB -0.231 30.046 30.300 -0.039 0.000 1.217 277 R HN -0.603 7.570 8.270 -0.054 0.065 0.471 278 P HA 0.103 4.632 4.420 0.025 -0.094 0.270 278 P C -1.273 176.017 177.300 -0.016 0.000 1.223 278 P CA -0.048 63.053 63.100 0.001 0.000 0.785 278 P CB 0.494 32.196 31.700 0.004 0.000 0.923 279 E N 1.142 121.354 120.200 0.020 0.000 2.231 279 E HA 0.171 4.515 4.350 -0.011 0.000 0.117 279 E C -2.182 174.453 176.600 0.058 0.000 1.448 279 E CA -0.926 55.486 56.400 0.020 0.000 0.904 279 E CB 2.563 32.256 29.700 -0.013 0.000 2.047 279 E HN 0.006 8.396 8.360 0.050 0.000 0.573 280 E N -0.898 119.359 120.200 0.094 0.000 2.647 280 E HA 0.183 4.598 4.350 0.039 -0.041 0.387 280 E C -1.534 175.073 176.600 0.013 0.000 0.996 280 E CA 0.428 56.854 56.400 0.044 0.000 0.735 280 E CB 0.607 30.316 29.700 0.015 0.000 1.559 280 E HN 0.152 8.604 8.360 0.154 0.000 0.385 281 L N 0.810 122.020 121.223 -0.022 0.000 2.428 281 L HA -0.011 4.375 4.340 -0.156 -0.140 0.266 281 L C 0.485 177.230 176.870 -0.207 0.000 1.269 281 L CA 0.772 55.529 54.840 -0.140 0.000 0.821 281 L CB 0.593 42.547 42.059 -0.175 0.000 1.095 281 L HN -0.127 8.104 8.230 0.001 0.000 0.559 282 V N -2.732 116.965 119.914 -0.363 0.000 2.326 282 V HA 0.250 4.061 4.120 -0.514 0.000 0.281 282 V C -0.741 175.006 176.094 -0.578 0.000 1.015 282 V CA -1.168 60.715 62.300 -0.696 0.000 0.823 282 V CB 0.514 31.483 31.823 -1.424 0.000 1.009 282 V HN 0.047 8.061 8.190 -0.330 -0.022 0.436 283 S N 5.652 121.223 115.700 -0.215 0.000 2.475 283 S HA 0.204 4.904 4.470 0.090 -0.176 0.281 283 S C -0.025 174.794 174.600 0.365 0.000 1.198 283 S CA -1.119 57.118 58.200 0.062 0.000 1.063 283 S CB 0.535 63.743 63.200 0.013 0.000 0.972 283 S HN 0.181 8.373 8.310 -0.197 0.000 0.486 284 C N 4.226 123.836 119.300 0.517 0.000 2.662 284 C HA -0.040 4.741 4.460 0.534 0.000 0.420 284 C C 0.937 176.021 174.990 0.155 0.000 1.314 284 C CA 0.334 59.579 59.018 0.378 0.000 1.963 284 C CB 1.016 28.855 27.740 0.164 0.000 2.686 284 C HN 0.341 8.828 8.230 0.429 0.000 0.609 285 A N 7.165 130.032 122.820 0.079 0.000 2.337 285 A HA 0.081 4.424 4.320 0.038 0.000 0.227 285 A C -0.713 176.871 177.584 0.000 0.000 1.259 285 A CA 1.576 53.629 52.037 0.027 0.000 0.870 285 A CB -0.480 18.518 19.000 -0.004 0.000 0.927 285 A HN 0.675 8.857 8.150 0.054 0.000 0.497 286 D N -1.082 119.314 120.400 -0.008 0.000 3.194 286 D HA 0.011 4.643 4.640 -0.014 0.000 0.290 286 D C 0.539 176.833 176.300 -0.009 0.000 1.280 286 D CA 1.211 55.200 54.000 -0.018 0.000 1.058 286 D CB 1.803 42.580 40.800 -0.039 0.000 1.241 286 D HN -0.311 7.967 8.370 -0.000 0.092 0.421 287 C N -3.137 116.159 119.300 -0.007 0.000 2.520 287 C HA 0.364 4.820 4.460 -0.007 0.000 0.291 287 C C 0.897 175.887 174.990 0.000 0.000 1.364 287 C CA 0.362 59.377 59.018 -0.004 0.000 1.781 287 C CB 2.481 30.216 27.740 -0.007 0.000 2.171 287 C HN -0.315 7.908 8.230 -0.011 0.000 0.516 288 G N 1.401 110.213 108.800 0.020 0.000 2.151 288 G HA2 -0.296 3.858 3.960 0.036 0.000 0.140 288 G HA3 -0.296 3.654 3.960 -0.015 0.000 0.140 288 G C -1.561 173.336 174.900 -0.005 0.000 1.020 288 G CA -0.519 44.588 45.100 0.012 0.000 0.688 288 G HN -0.015 8.297 8.290 0.038 0.000 0.500 289 R N -0.587 119.940 120.500 0.046 0.000 2.490 289 R HA 0.074 4.359 4.340 -0.091 0.000 0.278 289 R C -1.420 174.960 176.300 0.134 0.000 1.069 289 R CA -0.520 55.602 56.100 0.036 0.000 1.080 289 R CB 1.113 31.459 30.300 0.078 0.000 1.030 289 R HN -0.877 7.436 8.270 0.071 0.000 0.491 290 S N 1.742 117.464 115.700 0.036 0.000 2.689 290 S HA 0.897 5.679 4.470 0.044 -0.285 0.306 290 S C -0.867 173.771 174.600 0.064 0.000 1.104 290 S CA -1.913 56.298 58.200 0.018 0.000 0.973 290 S CB 3.625 66.769 63.200 -0.092 0.000 1.121 290 S HN -0.182 8.093 8.310 -0.058 0.000 0.523 291 G N -1.680 107.083 108.800 -0.062 0.000 2.706 291 G HA2 0.361 4.498 3.960 0.139 0.000 0.297 291 G HA3 0.361 4.389 3.960 0.114 0.000 0.297 291 G C -2.269 172.496 174.900 -0.225 0.000 1.403 291 G CA -0.646 44.451 45.100 -0.004 0.000 0.954 291 G HN -0.485 7.706 8.290 -0.210 -0.027 0.500 292 H N 3.938 122.901 119.070 -0.178 0.000 2.819 292 H HA 0.122 4.570 4.556 -0.179 0.000 0.303 292 H C -1.099 173.965 175.328 -0.440 0.000 1.058 292 H CA -1.866 54.027 56.048 -0.258 0.000 1.471 292 H CB 0.262 29.893 29.762 -0.219 0.000 1.480 292 H HN -0.398 7.787 8.280 -0.159 0.000 0.517 293 P HA -0.354 3.688 4.420 -0.631 0.000 0.216 293 P C 1.130 178.268 177.300 -0.270 0.000 1.157 293 P CA 3.416 66.357 63.100 -0.265 0.000 0.880 293 P CB -0.008 31.719 31.700 0.046 0.000 0.791 294 T N -6.066 108.385 114.554 -0.173 0.000 2.833 294 T HA -0.286 4.002 4.350 -0.104 0.000 0.269 294 T C 1.460 175.992 174.700 -0.281 0.000 1.054 294 T CA 3.736 65.737 62.100 -0.166 0.000 1.135 294 T CB -1.077 67.707 68.868 -0.140 0.000 0.869 294 T HN 0.170 8.336 8.240 -0.120 0.002 0.466 295 C N 0.596 119.628 119.300 -0.446 0.000 2.467 295 C HA -0.113 4.044 4.460 -0.504 0.000 0.279 295 C C 1.560 175.843 174.990 -1.178 0.000 1.347 295 C CA 2.053 60.597 59.018 -0.790 0.000 1.748 295 C CB -0.902 26.265 27.740 -0.955 0.000 1.977 295 C HN -0.148 7.711 8.230 -0.367 0.151 0.501 296 L N -3.486 117.104 121.223 -1.055 0.000 2.599 296 L HA -0.048 3.996 4.340 -0.494 0.000 0.230 296 L C -0.358 176.353 176.870 -0.264 0.000 1.141 296 L CA 0.778 55.170 54.840 -0.746 0.000 0.877 296 L CB -0.076 41.191 42.059 -1.320 0.000 1.009 296 L HN -0.114 7.450 8.230 -0.941 0.101 0.447 297 Q N -7.570 112.112 119.800 -0.197 0.000 2.465 297 Q HA -0.437 3.894 4.340 -0.014 0.000 0.248 297 Q C -0.547 175.577 176.000 0.206 0.000 0.819 297 Q CA 1.242 57.058 55.803 0.021 0.000 1.219 297 Q CB -2.231 26.550 28.738 0.073 0.000 1.472 297 Q HN -0.673 7.208 8.270 -0.326 0.194 0.630 298 F N -3.608 116.344 119.950 0.003 0.000 2.579 298 F HA -0.049 4.698 4.527 0.072 -0.176 0.311 298 F C 1.088 176.901 175.800 0.022 0.000 1.272 298 F CA -0.545 57.475 58.000 0.033 0.000 1.335 298 F CB 0.075 39.084 39.000 0.016 0.000 1.191 298 F HN -0.291 7.967 8.300 0.024 0.057 0.575 299 T N -1.830 112.848 114.554 0.207 0.000 2.807 299 T HA 0.183 4.593 4.350 0.101 0.000 0.277 299 T C 0.714 175.460 174.700 0.076 0.000 1.006 299 T CA -2.502 59.661 62.100 0.105 0.000 1.006 299 T CB 2.754 71.661 68.868 0.066 0.000 1.274 299 T HN -0.050 8.285 8.240 0.159 0.000 0.569 300 L N 2.390 123.640 121.223 0.046 0.000 2.027 300 L HA -0.039 4.325 4.340 0.040 0.000 0.206 300 L C 1.611 178.493 176.870 0.020 0.000 1.074 300 L CA 3.430 58.289 54.840 0.032 0.000 0.745 300 L CB -0.293 41.778 42.059 0.020 0.000 0.898 300 L HN 0.465 8.719 8.230 0.041 0.000 0.433 301 N N -2.069 116.636 118.700 0.009 0.000 2.120 301 N HA -0.269 4.728 4.740 -0.004 -0.260 0.188 301 N C 1.925 177.427 175.510 -0.014 0.000 1.024 301 N CA 3.078 56.124 53.050 -0.005 0.000 0.852 301 N CB -0.486 37.994 38.487 -0.012 0.000 1.003 301 N HN -0.238 8.150 8.380 0.012 0.000 0.424 302 M N 0.565 120.145 119.600 -0.033 0.000 2.064 302 M HA -0.225 4.339 4.480 -0.071 -0.127 0.260 302 M C 1.407 177.670 176.300 -0.062 0.000 1.073 302 M CA 3.798 59.038 55.300 -0.100 0.000 1.124 302 M CB -0.624 31.816 32.600 -0.267 0.000 1.326 302 M HN -0.102 8.176 8.290 -0.020 0.000 0.410 303 T N 2.867 117.425 114.554 0.007 0.000 2.607 303 T HA -0.518 3.896 4.350 0.107 0.000 0.267 303 T C 1.829 176.553 174.700 0.040 0.000 1.049 303 T CA 6.164 68.306 62.100 0.069 0.000 1.162 303 T CB -0.625 68.303 68.868 0.100 0.000 0.863 303 T HN 0.141 8.290 8.240 0.029 0.108 0.424 304 E N 1.409 121.630 120.200 0.034 0.000 2.049 304 E HA -0.561 3.809 4.350 0.034 0.000 0.198 304 E C 1.917 178.552 176.600 0.059 0.000 1.007 304 E CA 3.408 59.829 56.400 0.035 0.000 0.809 304 E CB -0.185 29.527 29.700 0.020 0.000 0.749 304 E HN 0.036 8.308 8.360 0.031 0.106 0.450 305 A N -0.683 122.171 122.820 0.057 0.000 1.849 305 A HA -0.282 4.061 4.320 0.038 0.000 0.217 305 A C 2.189 179.970 177.584 0.328 0.000 1.202 305 A CA 3.080 55.173 52.037 0.094 0.000 0.629 305 A CB -0.757 18.257 19.000 0.024 0.000 0.834 305 A HN 0.083 8.134 8.150 0.030 0.117 0.447 306 V N -6.024 114.082 119.914 0.320 0.000 2.688 306 V HA -0.401 4.004 4.120 0.474 0.000 0.256 306 V C 1.076 177.242 176.094 0.121 0.000 1.084 306 V CA 2.862 65.337 62.300 0.291 0.000 1.103 306 V CB -0.562 31.272 31.823 0.019 0.000 0.688 306 V HN 0.147 8.344 8.190 0.190 0.107 0.480 307 K N -2.019 118.435 120.400 0.091 0.000 2.057 307 K HA -0.192 4.125 4.320 -0.004 0.000 0.206 307 K C 1.811 178.460 176.600 0.080 0.000 1.050 307 K CA 2.325 58.639 56.287 0.045 0.000 0.935 307 K CB 0.104 32.624 32.500 0.034 0.000 0.715 307 K HN -0.341 7.803 8.250 0.101 0.167 0.439 308 T N -2.128 112.505 114.554 0.133 0.000 3.009 308 T HA -0.126 4.280 4.350 0.093 0.000 0.258 308 T C 0.868 175.693 174.700 0.208 0.000 1.063 308 T CA 1.619 63.801 62.100 0.136 0.000 1.139 308 T CB 1.264 70.198 68.868 0.110 0.000 0.890 308 T HN -0.521 7.810 8.240 0.152 0.000 0.471 309 Y N 1.118 121.458 120.300 0.067 0.000 2.780 309 Y HA 0.244 4.835 4.550 0.068 0.000 0.340 309 Y C -0.598 175.379 175.900 0.129 0.000 1.216 309 Y CA -1.455 56.696 58.100 0.084 0.000 1.245 309 Y CB 0.025 38.532 38.460 0.078 0.000 1.492 309 Y HN -0.257 8.331 8.280 0.513 0.000 0.660 310 K N -0.111 119.932 120.400 -0.594 0.000 1.965 310 K HA -0.237 3.980 4.320 -0.172 0.000 0.214 310 K C 1.366 177.718 176.600 -0.414 0.000 1.046 310 K CA 2.638 58.644 56.287 -0.469 0.000 0.944 310 K CB -0.466 31.834 32.500 -0.332 0.000 0.726 310 K HN 0.299 8.282 8.250 -0.445 0.000 0.441 311 W N -4.584 116.038 121.300 -1.131 0.000 0.422 311 W HA -0.476 3.970 4.660 -0.358 0.000 0.214 311 W C -2.296 174.126 176.519 -0.162 0.000 0.914 311 W CA 2.441 59.511 57.345 -0.458 0.000 0.329 311 W CB -1.068 28.278 29.460 -0.190 0.000 1.907 311 W HN -0.187 6.866 8.180 -1.878 0.000 1.248 312 Q N -3.183 116.441 119.800 -0.294 0.000 3.072 312 Q HA -0.493 3.771 4.340 -0.244 -0.071 0.063 312 Q C -0.937 174.408 176.000 -1.092 0.000 1.624 312 Q CA -0.005 55.517 55.803 -0.469 0.000 0.332 312 Q CB -1.082 27.484 28.738 -0.285 0.000 0.594 312 Q HN -0.404 7.825 8.270 0.069 0.083 0.321 313 C N -0.210 118.472 119.300 -1.029 0.000 2.796 313 C HA -0.179 3.226 4.460 -1.759 0.000 0.394 313 C C 1.876 176.556 174.990 -0.516 0.000 1.276 313 C CA -0.157 58.289 59.018 -0.955 0.000 2.038 313 C CB 0.773 28.357 27.740 -0.260 0.000 2.709 313 C HN 0.414 8.322 8.230 -0.537 0.000 0.709 314 I N 1.133 121.520 120.570 -0.305 0.000 2.614 314 I HA -0.250 3.833 4.170 -0.145 0.000 0.258 314 I C 0.860 176.915 176.117 -0.103 0.000 1.189 314 I CA 1.716 62.920 61.300 -0.160 0.000 1.462 314 I CB 0.073 38.000 38.000 -0.120 0.000 1.092 314 I HN 0.401 8.477 8.210 -0.225 0.000 0.442 315 E N -0.297 119.843 120.200 -0.100 0.000 2.274 315 E HA -0.169 4.153 4.350 -0.046 0.000 0.194 315 E C 0.435 177.001 176.600 -0.057 0.000 0.996 315 E CA 2.347 58.710 56.400 -0.061 0.000 0.840 315 E CB -0.025 29.647 29.700 -0.047 0.000 0.772 315 E HN -0.118 8.140 8.360 -0.115 0.033 0.491 316 C N -3.565 115.681 119.300 -0.091 0.000 3.104 316 C HA 0.179 4.611 4.460 -0.047 0.000 0.284 316 C C -0.789 174.154 174.990 -0.078 0.000 1.326 316 C CA -1.561 57.411 59.018 -0.077 0.000 1.725 316 C CB -0.825 26.861 27.740 -0.090 0.000 2.156 316 C HN -0.322 7.668 8.230 -0.140 0.156 0.638 317 K N 0.767 121.122 120.400 -0.074 0.000 2.485 317 K HA -0.295 3.977 4.320 -0.080 0.000 0.271 317 K C -1.063 175.526 176.600 -0.019 0.000 0.967 317 K CA 1.887 58.154 56.287 -0.033 0.000 0.915 317 K CB 0.482 33.034 32.500 0.086 0.000 0.930 317 K HN -0.786 7.215 8.250 -0.082 0.200 0.527 318 S N -2.548 113.135 115.700 -0.029 0.000 2.622 318 S HA 0.022 4.534 4.470 -0.049 -0.071 0.275 318 S C -2.063 172.481 174.600 -0.094 0.000 1.112 318 S CA -0.875 57.295 58.200 -0.050 0.000 0.837 318 S CB 2.220 65.403 63.200 -0.028 0.000 1.082 318 S HN -0.085 8.211 8.310 -0.023 0.000 0.456 319 C N 3.622 122.840 119.300 -0.137 0.000 2.383 319 C HA 0.213 4.704 4.460 -0.206 -0.155 0.350 319 C C 1.916 176.842 174.990 -0.107 0.000 1.173 319 C CA -1.069 57.842 59.018 -0.178 0.000 1.645 319 C CB -1.969 25.636 27.740 -0.225 0.000 2.221 319 C HN 0.497 8.740 8.230 -0.101 -0.074 0.528 320 I N 6.236 126.755 120.570 -0.086 0.000 2.367 320 I HA -0.451 3.701 4.170 -0.031 0.000 0.256 320 I C -0.490 175.524 176.117 -0.172 0.000 1.132 320 I CA 3.010 64.251 61.300 -0.098 0.000 1.397 320 I CB 0.121 38.064 38.000 -0.096 0.000 1.074 320 I HN 0.645 8.840 8.210 -0.026 0.000 0.435 321 L N -2.998 118.065 121.223 -0.266 0.000 2.007 321 L HA -0.291 3.920 4.340 -0.214 0.000 0.205 321 L C 1.112 177.919 176.870 -0.104 0.000 1.073 321 L CA 2.227 56.934 54.840 -0.221 0.000 0.744 321 L CB -0.547 41.353 42.059 -0.265 0.000 0.898 321 L HN -0.366 7.648 8.230 -0.304 0.034 0.435 322 C N -2.730 116.534 119.300 -0.060 0.000 2.684 322 C HA 0.118 4.565 4.460 -0.022 0.000 0.283 322 C C 0.796 175.780 174.990 -0.009 0.000 1.346 322 C CA 1.177 60.190 59.018 -0.008 0.000 1.707 322 C CB 1.202 28.989 27.740 0.078 0.000 2.137 322 C HN -0.299 7.834 8.230 -0.069 0.055 0.544 323 G N -2.219 106.574 108.800 -0.011 0.000 2.164 323 G HA2 -0.184 3.770 3.960 -0.021 0.000 0.212 323 G HA3 -0.184 3.770 3.960 -0.009 0.000 0.212 323 G C -0.708 174.198 174.900 0.009 0.000 1.031 323 G CA 0.266 45.360 45.100 -0.009 0.000 0.730 323 G HN -0.325 7.943 8.290 -0.022 0.009 0.501 324 T N -1.756 112.819 114.554 0.035 0.000 2.986 324 T HA 0.103 4.471 4.350 0.030 0.000 0.264 324 T C -0.297 174.443 174.700 0.067 0.000 0.964 324 T CA -0.269 61.861 62.100 0.051 0.000 0.895 324 T CB 0.482 69.389 68.868 0.065 0.000 1.163 324 T HN -0.595 7.674 8.240 0.048 0.000 0.517 325 S N -0.172 115.566 115.700 0.063 0.000 3.319 325 S HA -0.404 4.050 4.470 -0.028 0.000 0.319 325 S C 1.308 176.000 174.600 0.154 0.000 1.236 325 S CA 1.317 59.551 58.200 0.057 0.000 0.964 325 S CB -0.880 62.340 63.200 0.034 0.000 1.040 325 S HN -0.330 8.001 8.310 0.034 0.000 0.620 326 E N 0.676 120.999 120.200 0.204 0.000 1.995 326 E HA -0.373 4.039 4.350 0.102 0.000 0.207 326 E C 1.794 178.517 176.600 0.205 0.000 1.016 326 E CA 2.774 59.269 56.400 0.157 0.000 0.865 326 E CB -0.160 29.592 29.700 0.087 0.000 0.797 326 E HN 0.171 8.572 8.360 0.204 0.081 0.491 327 N N -1.467 117.386 118.700 0.255 0.000 2.683 327 N HA -0.078 4.736 4.740 0.123 0.000 0.256 327 N C 0.031 175.788 175.510 0.412 0.000 1.270 327 N CA 0.231 53.401 53.050 0.200 0.000 0.954 327 N CB -1.587 36.878 38.487 -0.037 0.000 1.289 327 N HN 0.233 8.700 8.380 0.145 0.000 0.508 328 D N -0.825 119.762 120.400 0.312 0.000 2.332 328 D HA -0.307 4.366 4.640 0.054 0.000 0.209 328 D C 0.245 176.665 176.300 0.201 0.000 0.988 328 D CA 2.228 56.343 54.000 0.191 0.000 0.912 328 D CB -0.852 40.062 40.800 0.190 0.000 0.899 328 D HN -0.198 8.223 8.370 0.278 0.116 0.477 329 D N -3.035 117.470 120.400 0.174 0.000 2.351 329 D HA -0.215 4.499 4.640 0.123 0.000 0.216 329 D C 0.427 176.794 176.300 0.110 0.000 0.968 329 D CA 1.842 55.914 54.000 0.121 0.000 0.899 329 D CB -0.227 40.615 40.800 0.070 0.000 0.907 329 D HN 0.393 8.788 8.370 0.171 0.078 0.514 330 Q N -5.842 114.062 119.800 0.173 0.000 2.288 330 Q HA 0.316 4.692 4.340 0.060 0.000 0.256 330 Q C 0.313 176.316 176.000 0.006 0.000 0.835 330 Q CA -0.508 55.386 55.803 0.152 0.000 0.958 330 Q CB 2.582 31.520 28.738 0.333 0.000 1.125 330 Q HN 0.108 8.324 8.270 0.267 0.213 0.513 331 L N 1.094 122.254 121.223 -0.104 0.000 2.543 331 L HA -0.293 3.785 4.340 -0.618 -0.109 0.285 331 L C -0.923 175.399 176.870 -0.914 0.000 1.236 331 L CA 1.128 55.608 54.840 -0.600 0.000 0.871 331 L CB 0.058 41.697 42.059 -0.699 0.000 1.121 331 L HN -0.763 7.371 8.230 0.079 0.144 0.501 332 L N 1.477 122.102 121.223 -0.996 0.000 2.319 332 L HA 0.282 4.110 4.340 -0.854 0.000 0.281 332 L C -0.734 175.676 176.870 -0.767 0.000 1.005 332 L CA -1.390 52.804 54.840 -1.077 0.000 0.828 332 L CB 1.806 42.737 42.059 -1.880 0.000 1.227 332 L HN 0.159 7.888 8.230 -0.768 0.040 0.415 333 F N 3.045 122.973 119.950 -0.036 0.000 2.406 333 F HA 0.174 4.771 4.527 0.115 0.000 0.358 333 F C 0.150 176.094 175.800 0.239 0.000 1.161 333 F CA -1.707 56.357 58.000 0.107 0.000 1.185 333 F CB -1.433 37.603 39.000 0.060 0.000 1.421 333 F HN 0.190 8.447 8.300 -0.071 0.000 0.576 334 C N 6.607 126.147 119.300 0.400 0.000 2.677 334 C HA -0.225 4.447 4.460 0.353 0.000 0.398 334 C C 0.242 175.308 174.990 0.127 0.000 1.378 334 C CA -0.158 58.986 59.018 0.210 0.000 1.543 334 C CB -1.153 26.462 27.740 -0.208 0.000 2.356 334 C HN 0.348 8.778 8.230 0.333 0.000 0.609 335 D N 7.300 127.789 120.400 0.147 0.000 2.652 335 D HA -0.121 4.540 4.640 0.034 0.000 0.247 335 D C -1.349 174.939 176.300 -0.020 0.000 1.232 335 D CA 0.733 54.777 54.000 0.074 0.000 0.863 335 D CB -0.605 40.289 40.800 0.157 0.000 1.023 335 D HN -0.075 8.419 8.370 0.205 0.000 0.474 336 D N -2.661 117.713 120.400 -0.045 0.000 2.556 336 D HA 0.178 4.788 4.640 -0.050 0.000 0.237 336 D C -0.579 175.683 176.300 -0.063 0.000 1.296 336 D CA -0.585 53.381 54.000 -0.056 0.000 0.807 336 D CB 1.430 42.203 40.800 -0.046 0.000 1.084 336 D HN -0.316 7.882 8.370 -0.032 0.153 0.510 337 C N -8.579 110.695 119.300 -0.044 0.000 5.377 337 C HA 0.201 4.703 4.460 0.070 0.000 0.326 337 C C -1.814 173.323 174.990 0.244 0.000 1.530 337 C CA -0.133 58.918 59.018 0.055 0.000 1.981 337 C CB 1.414 29.125 27.740 -0.049 0.000 2.041 337 C HN -0.532 7.664 8.230 -0.056 0.000 0.491 338 D N 0.073 120.562 120.400 0.149 0.000 2.330 338 D HA -0.389 4.422 4.640 0.177 -0.065 0.168 338 D C -1.015 175.413 176.300 0.213 0.000 0.992 338 D CA 2.346 56.473 54.000 0.212 0.000 1.025 338 D CB -0.611 40.373 40.800 0.307 0.000 1.089 338 D HN 0.529 8.844 8.370 0.054 0.088 0.487 339 R N 1.011 121.647 120.500 0.227 0.000 2.526 339 R HA -0.283 4.216 4.340 0.265 0.000 0.319 339 R C 0.025 176.471 176.300 0.243 0.000 0.888 339 R CA 1.209 57.454 56.100 0.242 0.000 1.127 339 R CB -0.517 29.921 30.300 0.230 0.000 0.888 339 R HN -0.728 7.588 8.270 0.215 0.083 0.410 340 G N 3.270 112.183 108.800 0.188 0.000 2.332 340 G HA2 0.371 4.547 3.960 -0.076 0.000 0.310 340 G HA3 0.371 4.223 3.960 -0.180 0.000 0.310 340 G C -2.393 172.627 174.900 0.200 0.000 1.123 340 G CA -0.881 44.228 45.100 0.015 0.000 0.873 340 G HN 0.165 8.543 8.290 0.146 0.000 0.460 341 Y N 1.403 121.553 120.300 -0.250 0.000 2.406 341 Y HA 0.328 4.742 4.550 -0.228 0.000 0.340 341 Y C 0.129 175.800 175.900 -0.381 0.000 0.975 341 Y CA -4.059 53.911 58.100 -0.217 0.000 1.056 341 Y CB 2.689 41.193 38.460 0.074 0.000 1.210 341 Y HN 0.052 8.217 8.280 -0.105 0.053 0.448 342 H N 5.560 124.565 119.070 -0.108 0.000 3.046 342 H HA -0.121 4.504 4.556 -0.133 -0.149 0.303 342 H C 0.994 176.268 175.328 -0.091 0.000 1.002 342 H CA 2.326 58.296 56.048 -0.131 0.000 1.460 342 H CB -0.073 29.564 29.762 -0.209 0.000 1.493 342 H HN 0.110 8.301 8.280 -0.149 0.000 0.559 343 M N 4.401 123.993 119.600 -0.014 0.000 2.254 343 M HA -0.472 3.876 4.480 -0.221 0.000 0.252 343 M C 0.702 177.076 176.300 0.124 0.000 1.094 343 M CA 3.959 59.225 55.300 -0.056 0.000 1.053 343 M CB -0.371 32.179 32.600 -0.083 0.000 1.371 343 M HN 0.578 8.700 8.290 -0.089 0.114 0.405 344 Y N -9.221 111.086 120.300 0.012 0.000 2.645 344 Y HA 0.187 4.749 4.550 0.019 0.000 0.307 344 Y C -1.145 174.788 175.900 0.056 0.000 1.151 344 Y CA -1.928 56.186 58.100 0.022 0.000 1.291 344 Y CB -2.387 36.069 38.460 -0.006 0.000 1.135 344 Y HN -0.492 8.079 8.280 0.585 0.060 0.523 345 C N -2.409 116.813 119.300 -0.130 0.000 3.294 345 C HA 0.221 4.551 4.460 -0.216 0.000 0.441 345 C C 0.063 175.079 174.990 0.043 0.000 1.364 345 C CA 0.630 59.564 59.018 -0.140 0.000 2.059 345 C CB 1.493 29.140 27.740 -0.155 0.000 2.925 345 C HN 0.615 8.675 8.230 0.004 0.172 0.633 346 L N -1.021 120.316 121.223 0.189 0.000 2.428 346 L HA -0.241 4.413 4.340 0.523 0.000 0.266 346 L C 0.633 177.628 176.870 0.208 0.000 1.269 346 L CA 0.695 55.742 54.840 0.344 0.000 0.821 346 L CB -0.007 42.284 42.059 0.387 0.000 1.095 346 L HN -0.851 7.477 8.230 0.164 0.000 0.559 347 N N -1.288 117.551 118.700 0.232 0.000 2.251 347 N HA 0.081 4.887 4.740 0.110 0.000 0.181 347 N C -1.205 174.370 175.510 0.109 0.000 1.019 347 N CA 1.238 54.375 53.050 0.145 0.000 0.862 347 N CB -0.832 37.742 38.487 0.145 0.000 0.992 347 N HN 0.304 8.873 8.380 0.314 0.000 0.429 348 P HA 0.485 4.949 4.420 0.072 0.000 0.216 348 P C -2.430 174.916 177.300 0.076 0.000 1.866 348 P CA -2.800 60.344 63.100 0.075 0.000 1.054 348 P CB -0.791 30.937 31.700 0.047 0.000 1.821 349 P HA -0.201 4.417 4.420 0.107 -0.133 0.271 349 P C -1.492 175.839 177.300 0.052 0.000 1.179 349 P CA 0.176 63.330 63.100 0.089 0.000 0.766 349 P CB 0.486 32.243 31.700 0.095 0.000 0.789 350 V N 0.243 120.166 119.914 0.014 0.000 3.155 350 V HA 0.209 4.328 4.120 -0.001 0.000 0.313 350 V C -1.518 174.556 176.094 -0.033 0.000 1.162 350 V CA -2.603 59.681 62.300 -0.026 0.000 1.048 350 V CB 2.889 34.659 31.823 -0.089 0.000 1.092 350 V HN -0.422 7.772 8.190 0.007 0.000 0.447 351 A N 0.669 123.465 122.820 -0.041 0.000 1.973 351 A HA 0.250 4.554 4.320 -0.026 0.000 0.210 351 A C -0.486 177.065 177.584 -0.056 0.000 1.200 351 A CA 1.940 53.955 52.037 -0.037 0.000 0.707 351 A CB 0.808 19.794 19.000 -0.024 0.000 0.862 351 A HN 0.239 8.365 8.150 -0.040 0.000 0.461 352 E N -6.112 114.044 120.200 -0.072 0.000 2.321 352 E HA 0.082 4.382 4.350 -0.083 0.000 0.256 352 E C -2.046 174.502 176.600 -0.087 0.000 1.101 352 E CA -0.139 56.217 56.400 -0.073 0.000 1.790 352 E CB -0.754 28.923 29.700 -0.038 0.000 3.331 352 E HN -0.386 7.929 8.360 -0.074 0.000 1.027 353 P HA -0.177 4.236 4.420 -0.011 0.000 0.235 353 P C -1.464 175.808 177.300 -0.046 0.000 1.116 353 P CA 2.739 65.817 63.100 -0.037 0.000 0.991 353 P CB -1.130 30.555 31.700 -0.026 0.000 0.764 354 P HA 0.187 4.614 4.420 0.012 0.000 0.237 354 P C -1.382 175.875 177.300 -0.070 0.000 1.723 354 P CA -0.379 62.635 63.100 -0.144 0.000 0.882 354 P CB -1.778 29.556 31.700 -0.610 0.000 1.810 355 E N -2.562 117.640 120.200 0.002 0.000 2.511 355 E HA -0.235 4.177 4.350 0.103 0.000 0.196 355 E C 0.328 176.989 176.600 0.101 0.000 1.066 355 E CA 1.337 57.775 56.400 0.064 0.000 0.871 355 E CB 0.208 29.931 29.700 0.038 0.000 0.863 355 E HN 0.050 8.298 8.360 -0.004 0.109 0.520 356 G N -1.163 107.706 108.800 0.115 0.000 2.892 356 G HA2 0.037 4.079 3.960 0.138 0.000 0.184 356 G HA3 0.037 4.063 3.960 0.110 0.000 0.184 356 G C -0.497 174.510 174.900 0.177 0.000 1.238 356 G CA 0.335 45.516 45.100 0.136 0.000 0.722 356 G HN -0.260 7.996 8.290 0.099 0.094 0.777 357 S N 1.460 117.258 115.700 0.164 0.000 2.154 357 S HA -0.169 4.399 4.470 0.164 0.000 0.154 357 S C -0.284 174.483 174.600 0.277 0.000 1.392 357 S CA 1.492 59.802 58.200 0.183 0.000 2.418 357 S CB 0.485 63.776 63.200 0.152 0.000 0.325 357 S HN -0.057 8.334 8.310 0.134 0.000 0.348 358 W N -1.563 119.727 121.300 -0.015 0.000 3.078 358 W HA -0.275 4.307 4.660 -0.130 0.000 0.450 358 W C -1.239 175.224 176.519 -0.094 0.000 1.571 358 W CA 0.912 58.198 57.345 -0.099 0.000 0.459 358 W CB -0.094 29.278 29.460 -0.146 0.000 2.859 358 W HN -0.110 8.219 8.180 0.247 0.000 0.416 359 S N 2.973 118.256 115.700 -0.695 0.000 3.009 359 S HA 0.229 4.510 4.470 -0.314 0.000 0.254 359 S C -1.046 173.008 174.600 -0.911 0.000 1.004 359 S CA -0.523 57.360 58.200 -0.528 0.000 1.119 359 S CB 0.783 63.952 63.200 -0.052 0.000 1.075 359 S HN 0.037 7.561 8.310 -1.309 0.000 0.618 360 C N -1.532 116.584 119.300 -1.974 0.000 0.168 360 C HA -0.312 2.358 4.460 -2.983 0.000 0.017 360 C C 1.084 175.550 174.990 -0.874 0.000 0.171 360 C CA 0.249 58.112 59.018 -1.925 0.000 0.499 360 C CB -0.647 26.313 27.740 -1.300 0.000 3.212 360 C HN -0.192 6.206 8.230 -3.053 0.000 1.118 361 H N -0.780 118.092 119.070 -0.330 0.000 2.448 361 H HA -0.118 4.414 4.556 -0.040 0.000 0.292 361 H C 1.722 177.069 175.328 0.032 0.000 1.035 361 H CA 2.050 58.082 56.048 -0.026 0.000 1.349 361 H CB -0.085 29.751 29.762 0.123 0.000 1.425 361 H HN -0.172 7.697 8.280 -0.685 0.000 0.539 362 L N 0.491 121.906 121.223 0.319 0.000 1.989 362 L HA -0.362 4.117 4.340 0.232 0.000 0.211 362 L C 2.268 179.182 176.870 0.074 0.000 1.071 362 L CA 2.959 57.915 54.840 0.194 0.000 0.749 362 L CB -0.440 41.666 42.059 0.080 0.000 0.890 362 L HN -0.497 7.828 8.230 0.158 0.000 0.431 363 C N -3.500 115.809 119.300 0.015 0.000 2.450 363 C HA -0.254 4.206 4.460 -0.000 0.000 0.279 363 C C 2.283 177.339 174.990 0.109 0.000 1.335 363 C CA 3.994 63.026 59.018 0.023 0.000 1.749 363 C CB -2.015 25.712 27.740 -0.022 0.000 1.963 363 C HN -0.491 7.705 8.230 -0.057 0.000 0.501 364 W N 0.358 121.579 121.300 -0.133 0.000 2.378 364 W HA -0.329 4.266 4.660 -0.109 0.000 0.313 364 W C 1.509 177.993 176.519 -0.058 0.000 1.197 364 W CA 3.209 60.490 57.345 -0.106 0.000 1.304 364 W CB -0.201 29.184 29.460 -0.125 0.000 1.148 364 W HN -0.575 7.633 8.180 0.233 0.111 0.494 365 E N -0.945 119.361 120.200 0.178 0.000 2.204 365 E HA -0.406 3.967 4.350 0.039 0.000 0.195 365 E C 2.907 179.501 176.600 -0.010 0.000 0.990 365 E CA 2.804 59.242 56.400 0.062 0.000 0.821 365 E CB -0.829 28.913 29.700 0.070 0.000 0.750 365 E HN 0.362 8.871 8.360 0.248 0.000 0.477 366 L N -0.771 120.451 121.223 -0.002 0.000 2.240 366 L HA -0.136 4.185 4.340 -0.031 0.000 0.211 366 L C 1.863 178.689 176.870 -0.074 0.000 1.106 366 L CA 2.328 57.149 54.840 -0.031 0.000 0.793 366 L CB -0.511 41.537 42.059 -0.019 0.000 0.927 366 L HN -0.583 7.553 8.230 0.040 0.118 0.446 367 L N -0.248 120.902 121.223 -0.122 0.000 2.007 367 L HA -0.410 3.833 4.340 -0.162 0.000 0.205 367 L C 1.440 178.169 176.870 -0.236 0.000 1.073 367 L CA 3.792 58.501 54.840 -0.219 0.000 0.744 367 L CB -0.142 41.658 42.059 -0.432 0.000 0.898 367 L HN -0.899 7.065 8.230 -0.093 0.210 0.435 368 K N -3.125 117.108 120.400 -0.279 0.000 2.160 368 K HA -0.426 3.734 4.320 -0.266 0.000 0.206 368 K C 1.695 178.214 176.600 -0.135 0.000 1.047 368 K CA 3.008 59.159 56.287 -0.226 0.000 0.930 368 K CB -0.528 31.857 32.500 -0.192 0.000 0.720 368 K HN 0.270 8.229 8.250 -0.308 0.106 0.450 369 E N -2.673 117.465 120.200 -0.104 0.000 2.076 369 E HA -0.134 4.178 4.350 -0.064 0.000 0.190 369 E C 1.497 178.055 176.600 -0.070 0.000 0.979 369 E CA 1.449 57.806 56.400 -0.071 0.000 0.807 369 E CB 0.042 29.711 29.700 -0.052 0.000 0.761 369 E HN -0.768 7.431 8.360 -0.107 0.097 0.454 370 K N -1.346 119.006 120.400 -0.080 0.000 2.009 370 K HA -0.228 4.059 4.320 -0.054 0.000 0.210 370 K C 0.921 177.478 176.600 -0.070 0.000 1.049 370 K CA 1.205 57.451 56.287 -0.069 0.000 0.929 370 K CB 0.380 32.836 32.500 -0.073 0.000 0.714 370 K HN -0.280 7.710 8.250 -0.092 0.204 0.440 371 A N -0.670 122.095 122.820 -0.092 0.000 2.433 371 A HA -0.102 4.174 4.320 -0.074 0.000 0.250 371 A C -1.320 176.224 177.584 -0.066 0.000 1.113 371 A CA 1.223 53.209 52.037 -0.085 0.000 0.794 371 A CB 0.431 19.364 19.000 -0.112 0.000 1.067 371 A HN -0.153 7.927 8.150 -0.117 0.000 0.510 372 S N 0.000 115.666 115.700 -0.057 0.000 2.498 372 S HA 0.000 4.442 4.470 -0.047 0.000 0.327 372 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 372 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 372 S HN 0.000 8.275 8.310 -0.058 0.000 0.517