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 2kwk_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 3.972 3.960 0.021 0.000 0.244 259 G C 0.000 174.893 174.900 -0.012 0.000 0.946 259 G CA 0.000 45.105 45.100 0.008 0.000 0.502 260 S N 1.566 117.236 115.700 -0.050 0.000 2.718 260 S HA 0.469 4.786 4.470 -0.255 0.000 0.292 260 S C -1.664 172.892 174.600 -0.074 0.000 1.125 260 S CA -0.719 57.380 58.200 -0.169 0.000 1.013 260 S CB 1.705 64.779 63.200 -0.209 0.000 1.192 260 S HN -0.269 8.021 8.310 -0.034 0.000 0.535 261 Y N -5.038 115.244 120.300 -0.029 0.000 2.638 261 Y HA 0.273 4.774 4.550 -0.083 0.000 0.335 261 Y C -2.209 173.638 175.900 -0.088 0.000 1.155 261 Y CA -1.744 56.322 58.100 -0.057 0.000 1.046 261 Y CB 1.239 39.691 38.460 -0.015 0.000 1.303 261 Y HN -0.127 7.736 8.280 -0.695 0.000 0.460 262 C N 0.268 119.643 119.300 0.125 0.000 2.527 262 C HA 0.331 4.923 4.460 0.014 -0.124 0.396 262 C C 1.088 176.263 174.990 0.309 0.000 1.289 262 C CA -1.307 57.750 59.018 0.066 0.000 2.047 262 C CB 1.309 28.908 27.740 -0.235 0.000 2.568 262 C HN 0.635 8.910 8.230 0.075 0.000 0.573 263 D N 5.647 126.211 120.400 0.275 0.000 2.384 263 D HA -0.213 4.558 4.640 0.217 0.000 0.222 263 D C 0.025 176.294 176.300 -0.051 0.000 0.976 263 D CA 2.602 56.674 54.000 0.120 0.000 0.915 263 D CB 0.233 41.017 40.800 -0.027 0.000 0.896 263 D HN 0.140 8.669 8.370 0.264 0.000 0.523 264 F N -3.070 116.911 119.950 0.052 0.000 2.204 264 F HA 0.103 4.643 4.527 0.023 0.000 0.276 264 F C 1.137 176.951 175.800 0.023 0.000 1.085 264 F CA 2.154 60.172 58.000 0.030 0.000 1.160 264 F CB 0.606 39.618 39.000 0.020 0.000 1.091 264 F HN -0.656 7.935 8.300 0.610 0.075 0.522 265 C N -5.760 113.709 119.300 0.281 0.000 2.551 265 C HA 0.171 4.692 4.460 0.101 0.000 0.277 265 C C -0.696 174.336 174.990 0.070 0.000 1.349 265 C CA -0.899 58.207 59.018 0.147 0.000 1.750 265 C CB 0.751 28.579 27.740 0.147 0.000 2.058 265 C HN -0.203 8.253 8.230 0.376 0.000 0.518 266 L N -0.996 120.290 121.223 0.105 0.000 3.598 266 L HA -0.402 4.280 4.340 0.191 -0.227 0.422 266 L C 0.943 177.827 176.870 0.023 0.000 1.262 266 L CA 0.579 55.409 54.840 -0.018 0.000 0.889 266 L CB -2.689 39.112 42.059 -0.431 0.000 1.857 266 L HN -0.571 7.778 8.230 0.198 0.000 0.858 267 G N -1.471 107.427 108.800 0.163 0.000 2.473 267 G HA2 0.026 4.038 3.960 0.087 0.000 0.212 267 G HA3 0.026 4.230 3.960 0.214 -0.116 0.212 267 G C -0.327 174.684 174.900 0.185 0.000 1.211 267 G CA 0.572 45.772 45.100 0.167 0.000 0.813 267 G HN -0.350 8.085 8.290 0.241 0.000 0.541 268 G N -2.345 106.593 108.800 0.231 0.000 2.361 268 G HA2 -0.147 4.046 3.960 0.116 0.000 0.305 268 G HA3 -0.147 3.897 3.960 0.141 0.000 0.305 268 G C -1.420 173.588 174.900 0.181 0.000 1.367 268 G CA -0.143 45.049 45.100 0.153 0.000 0.951 268 G HN -0.959 7.545 8.290 0.358 0.000 0.615 269 S N -0.180 115.577 115.700 0.095 0.000 2.803 269 S HA -0.001 4.735 4.470 0.131 -0.187 0.228 269 S C -0.149 174.508 174.600 0.096 0.000 0.953 269 S CA 1.421 59.677 58.200 0.094 0.000 0.983 269 S CB 0.050 63.271 63.200 0.034 0.000 0.784 269 S HN 0.510 8.858 8.310 0.065 0.000 0.498 270 N N -2.278 116.486 118.700 0.106 0.000 2.011 270 N HA 0.044 4.814 4.740 0.049 0.000 0.228 270 N C -1.264 174.276 175.510 0.051 0.000 1.378 270 N CA -0.075 53.013 53.050 0.063 0.000 0.852 270 N CB 2.050 40.565 38.487 0.046 0.000 1.111 270 N HN -0.138 8.197 8.380 0.137 0.128 0.497 271 M N -0.468 119.181 119.600 0.080 0.000 2.294 271 M HA 0.040 4.605 4.480 -0.009 -0.090 0.280 271 M C -2.736 173.584 176.300 0.033 0.000 1.085 271 M CA 0.057 55.377 55.300 0.033 0.000 0.969 271 M CB 4.003 36.623 32.600 0.034 0.000 1.770 271 M HN -0.772 7.493 8.290 0.143 0.110 0.485 272 N N 3.170 121.797 118.700 -0.122 0.000 2.419 272 N HA 0.234 4.864 4.740 -0.183 0.000 0.277 272 N C -0.068 175.388 175.510 -0.091 0.000 1.006 272 N CA -0.880 52.010 53.050 -0.267 0.000 0.923 272 N CB 1.450 39.596 38.487 -0.567 0.000 1.140 272 N HN 0.511 8.705 8.380 -0.124 0.112 0.488 273 K N 6.036 126.438 120.400 0.002 0.000 2.476 273 K HA -0.008 4.307 4.320 -0.008 0.000 0.196 273 K C 0.254 176.851 176.600 -0.004 0.000 1.025 273 K CA 0.558 56.850 56.287 0.008 0.000 1.138 273 K CB 0.024 32.544 32.500 0.034 0.000 0.860 273 K HN 0.031 8.332 8.250 0.085 0.000 0.515 274 K N -2.736 117.643 120.400 -0.035 0.000 2.399 274 K HA 0.058 4.371 4.320 -0.012 0.000 0.196 274 K C -0.196 176.366 176.600 -0.063 0.000 1.103 274 K CA 0.391 56.657 56.287 -0.036 0.000 0.986 274 K CB 1.098 33.577 32.500 -0.034 0.000 0.952 274 K HN -0.140 8.259 8.250 -0.077 -0.194 0.541 275 S N -4.110 111.533 115.700 -0.096 0.000 2.830 275 S HA 0.137 4.565 4.470 -0.071 0.000 0.249 275 S C -0.325 174.230 174.600 -0.075 0.000 1.084 275 S CA 0.172 58.317 58.200 -0.091 0.000 0.852 275 S CB 2.589 65.713 63.200 -0.126 0.000 0.802 275 S HN -0.336 8.024 8.310 -0.121 -0.123 0.481 276 G N 0.202 108.951 108.800 -0.085 0.000 2.148 276 G HA2 -0.298 3.710 3.960 -0.050 0.000 0.203 276 G HA3 -0.298 3.634 3.960 -0.046 0.000 0.203 276 G C -0.913 173.947 174.900 -0.066 0.000 0.993 276 G CA 0.184 45.248 45.100 -0.060 0.000 0.661 276 G HN -0.140 7.982 8.290 -0.113 0.101 0.518 277 R N -0.479 119.961 120.500 -0.099 0.000 2.664 277 R HA 0.442 4.744 4.340 -0.065 0.000 0.286 277 R C -2.365 173.869 176.300 -0.109 0.000 0.967 277 R CA -3.857 52.187 56.100 -0.094 0.000 0.933 277 R CB 0.943 31.182 30.300 -0.103 0.000 1.146 277 R HN -0.529 7.618 8.270 -0.132 0.043 0.468 278 P HA 0.175 4.666 4.420 -0.022 -0.085 0.287 278 P C -1.395 175.883 177.300 -0.038 0.000 1.281 278 P CA -0.397 62.681 63.100 -0.036 0.000 0.781 278 P CB 0.871 32.563 31.700 -0.013 0.000 0.903 279 E N 2.549 122.746 120.200 -0.006 0.000 2.335 279 E HA 0.084 4.438 4.350 0.007 0.000 0.280 279 E C -2.143 174.530 176.600 0.121 0.000 0.918 279 E CA -1.695 54.720 56.400 0.024 0.000 0.765 279 E CB 3.406 33.080 29.700 -0.043 0.000 1.218 279 E HN -0.105 8.278 8.360 0.037 0.000 0.425 280 E N 4.428 124.672 120.200 0.073 0.000 2.384 280 E HA -0.147 4.373 4.350 0.059 -0.135 0.266 280 E C -0.342 176.291 176.600 0.056 0.000 1.012 280 E CA 0.518 56.953 56.400 0.059 0.000 0.901 280 E CB 0.481 30.199 29.700 0.029 0.000 0.967 280 E HN 0.267 8.652 8.360 0.042 0.000 0.435 281 L N 4.863 126.087 121.223 0.002 0.000 2.395 281 L HA -0.095 4.159 4.340 -0.143 0.000 0.269 281 L C 0.527 177.366 176.870 -0.053 0.000 1.133 281 L CA -0.156 54.628 54.840 -0.092 0.000 0.812 281 L CB 0.401 42.369 42.059 -0.151 0.000 1.125 281 L HN 0.395 8.630 8.230 0.007 0.000 0.452 282 V N 2.169 122.026 119.914 -0.095 0.000 3.441 282 V HA 0.010 4.140 4.120 0.016 0.000 0.300 282 V C -0.950 175.205 176.094 0.102 0.000 1.062 282 V CA 0.203 62.480 62.300 -0.037 0.000 1.064 282 V CB 1.348 33.014 31.823 -0.261 0.000 1.197 282 V HN 0.798 8.796 8.190 -0.175 0.087 0.451 283 S N -2.502 113.375 115.700 0.294 0.000 2.556 283 S HA 0.641 5.535 4.470 0.285 -0.254 0.271 283 S C -1.443 173.438 174.600 0.468 0.000 1.135 283 S CA -1.336 57.058 58.200 0.323 0.000 0.858 283 S CB 3.236 66.535 63.200 0.166 0.000 1.114 283 S HN -0.191 8.334 8.310 0.359 0.000 0.468 284 C N -0.749 118.709 119.300 0.264 0.000 2.347 284 C HA 0.272 4.830 4.460 0.026 -0.082 0.366 284 C C -0.098 174.923 174.990 0.051 0.000 1.241 284 C CA -1.815 57.247 59.018 0.074 0.000 2.360 284 C CB 2.101 29.811 27.740 -0.051 0.000 2.290 284 C HN 0.292 8.600 8.230 0.202 0.043 0.587 285 A N 1.899 124.714 122.820 -0.010 0.000 2.035 285 A HA 0.092 4.431 4.320 0.032 0.000 0.208 285 A C 0.618 178.193 177.584 -0.015 0.000 1.206 285 A CA 2.391 54.430 52.037 0.003 0.000 0.773 285 A CB 0.629 19.626 19.000 -0.004 0.000 0.878 285 A HN 0.317 8.423 8.150 -0.074 0.000 0.469 286 D N -2.256 118.120 120.400 -0.040 0.000 2.333 286 D HA -0.015 4.609 4.640 -0.025 0.000 0.208 286 D C 0.494 176.778 176.300 -0.028 0.000 0.984 286 D CA 1.723 55.702 54.000 -0.035 0.000 0.873 286 D CB 1.374 42.145 40.800 -0.049 0.000 0.935 286 D HN 0.037 8.368 8.370 -0.066 0.000 0.521 287 C N -2.984 116.299 119.300 -0.028 0.000 2.638 287 C HA 0.340 4.789 4.460 -0.019 0.000 0.470 287 C C 0.631 175.615 174.990 -0.010 0.000 1.382 287 C CA 0.381 59.387 59.018 -0.021 0.000 2.604 287 C CB 3.224 30.948 27.740 -0.027 0.000 2.937 287 C HN -0.398 7.775 8.230 -0.033 0.038 0.556 288 G N -0.526 108.277 108.800 0.006 0.000 2.184 288 G HA2 -0.248 3.919 3.960 0.051 0.000 0.206 288 G HA3 -0.248 3.717 3.960 0.007 0.000 0.206 288 G C -1.044 173.870 174.900 0.024 0.000 0.995 288 G CA -0.279 44.835 45.100 0.024 0.000 0.651 288 G HN -0.005 8.231 8.290 0.004 0.056 0.511 289 R N 0.096 120.610 120.500 0.023 0.000 2.640 289 R HA -0.250 4.053 4.340 -0.062 0.000 0.270 289 R C -0.281 176.081 176.300 0.103 0.000 1.024 289 R CA 0.533 56.645 56.100 0.019 0.000 1.085 289 R CB 0.364 30.686 30.300 0.037 0.000 0.963 289 R HN -0.255 7.970 8.270 0.014 0.054 0.426 290 S N 1.052 116.765 115.700 0.020 0.000 2.693 290 S HA 0.688 5.412 4.470 0.101 -0.193 0.276 290 S C -0.410 174.242 174.600 0.088 0.000 1.192 290 S CA -1.795 56.427 58.200 0.037 0.000 0.994 290 S CB 2.151 65.300 63.200 -0.084 0.000 1.012 290 S HN -0.032 8.224 8.310 -0.091 0.000 0.550 291 G N -1.106 107.676 108.800 -0.030 0.000 2.761 291 G HA2 0.201 4.204 3.960 0.071 0.000 0.296 291 G HA3 0.201 4.140 3.960 -0.036 0.000 0.296 291 G C -2.479 172.229 174.900 -0.322 0.000 1.416 291 G CA -0.083 44.969 45.100 -0.080 0.000 1.105 291 G HN -0.480 7.773 8.290 -0.087 -0.015 0.565 292 H N 5.200 124.121 119.070 -0.249 0.000 2.819 292 H HA 0.211 4.626 4.556 -0.235 0.000 0.303 292 H C -0.620 174.355 175.328 -0.588 0.000 1.058 292 H CA -1.198 54.656 56.048 -0.324 0.000 1.471 292 H CB 0.866 30.483 29.762 -0.241 0.000 1.480 292 H HN -0.015 8.150 8.280 -0.192 0.000 0.517 293 P HA -0.357 3.109 4.420 -1.589 0.000 0.218 293 P C 0.786 177.807 177.300 -0.465 0.000 1.146 293 P CA 2.960 65.685 63.100 -0.624 0.000 0.820 293 P CB 0.195 31.863 31.700 -0.053 0.000 0.778 294 T N -0.384 113.991 114.554 -0.298 0.000 2.809 294 T HA -0.189 4.051 4.350 -0.183 0.000 0.260 294 T C 1.343 175.837 174.700 -0.342 0.000 1.039 294 T CA 4.668 66.620 62.100 -0.246 0.000 1.141 294 T CB -0.352 68.397 68.868 -0.198 0.000 0.869 294 T HN -0.360 7.933 8.240 -0.225 -0.188 0.437 295 C N -0.137 118.905 119.300 -0.431 0.000 2.432 295 C HA -0.087 4.118 4.460 -0.424 0.000 0.280 295 C C 1.421 175.690 174.990 -1.202 0.000 1.353 295 C CA 2.330 60.961 59.018 -0.645 0.000 1.766 295 C CB -1.294 26.135 27.740 -0.519 0.000 1.924 295 C HN 0.101 8.062 8.230 -0.326 0.074 0.509 296 L N -3.260 117.274 121.223 -1.148 0.000 2.478 296 L HA -0.117 3.540 4.340 -1.139 0.000 0.223 296 L C -0.110 176.469 176.870 -0.485 0.000 1.140 296 L CA 0.759 54.955 54.840 -1.074 0.000 0.842 296 L CB 0.249 41.282 42.059 -1.709 0.000 0.953 296 L HN 0.104 7.541 8.230 -0.947 0.225 0.452 297 Q N -6.631 112.957 119.800 -0.354 0.000 2.431 297 Q HA -0.388 3.965 4.340 -0.092 -0.068 0.230 297 Q C -0.165 175.911 176.000 0.127 0.000 0.701 297 Q CA 0.826 56.587 55.803 -0.071 0.000 1.290 297 Q CB -1.793 26.949 28.738 0.007 0.000 1.362 297 Q HN -0.655 7.145 8.270 -0.465 0.192 0.762 298 F N -1.749 118.137 119.950 -0.106 0.000 2.444 298 F HA 0.035 4.539 4.527 -0.038 0.000 0.297 298 F C 1.435 177.199 175.800 -0.060 0.000 1.295 298 F CA -0.805 57.147 58.000 -0.079 0.000 1.286 298 F CB 0.469 39.387 39.000 -0.136 0.000 1.298 298 F HN -0.001 8.156 8.300 -0.145 0.057 0.531 299 T N -4.852 109.796 114.554 0.157 0.000 2.864 299 T HA 0.154 4.538 4.350 0.057 0.000 0.289 299 T C 0.147 174.868 174.700 0.035 0.000 1.082 299 T CA -2.045 60.093 62.100 0.063 0.000 1.009 299 T CB 2.704 71.589 68.868 0.029 0.000 1.234 299 T HN -0.271 8.043 8.240 0.123 0.000 0.526 300 L N 1.502 122.732 121.223 0.012 0.000 2.129 300 L HA -0.345 3.998 4.340 0.004 0.000 0.212 300 L C 1.239 178.095 176.870 -0.023 0.000 1.087 300 L CA 3.165 58.003 54.840 -0.002 0.000 0.757 300 L CB -0.504 41.551 42.059 -0.008 0.000 0.896 300 L HN 0.403 8.639 8.230 0.011 0.000 0.434 301 N N -1.696 116.985 118.700 -0.031 0.000 2.109 301 N HA -0.229 4.479 4.740 -0.053 0.000 0.188 301 N C 1.978 177.428 175.510 -0.101 0.000 1.034 301 N CA 3.166 56.183 53.050 -0.055 0.000 0.846 301 N CB 0.500 38.962 38.487 -0.042 0.000 1.010 301 N HN 0.121 8.462 8.380 -0.019 0.027 0.425 302 M N -0.161 119.357 119.600 -0.137 0.000 2.086 302 M HA -0.415 3.875 4.480 -0.292 0.015 0.261 302 M C 2.121 178.192 176.300 -0.382 0.000 1.067 302 M CA 4.718 59.815 55.300 -0.339 0.000 1.116 302 M CB -0.119 32.180 32.600 -0.502 0.000 1.348 302 M HN -0.673 7.564 8.290 -0.088 0.000 0.407 303 T N 1.830 116.311 114.554 -0.121 0.000 2.635 303 T HA -0.443 4.071 4.350 0.274 0.000 0.267 303 T C 2.061 176.740 174.700 -0.035 0.000 1.040 303 T CA 5.350 67.486 62.100 0.059 0.000 1.156 303 T CB -0.756 68.168 68.868 0.092 0.000 0.863 303 T HN 0.632 8.733 8.240 -0.044 0.113 0.430 304 E N 0.689 120.850 120.200 -0.066 0.000 2.051 304 E HA -0.365 3.948 4.350 -0.062 0.000 0.192 304 E C 2.125 178.630 176.600 -0.159 0.000 0.991 304 E CA 2.714 59.062 56.400 -0.087 0.000 0.799 304 E CB -0.052 29.601 29.700 -0.078 0.000 0.748 304 E HN -0.423 7.791 8.360 -0.060 0.110 0.449 305 A N -0.321 122.375 122.820 -0.205 0.000 1.873 305 A HA -0.285 3.741 4.320 -0.490 0.000 0.218 305 A C 2.157 179.470 177.584 -0.452 0.000 1.193 305 A CA 3.320 55.132 52.037 -0.375 0.000 0.629 305 A CB -0.580 18.311 19.000 -0.182 0.000 0.826 305 A HN 0.130 8.071 8.150 -0.165 0.111 0.447 306 V N -6.212 113.643 119.914 -0.099 0.000 2.469 306 V HA -0.497 3.960 4.120 0.561 0.000 0.251 306 V C 1.355 177.517 176.094 0.113 0.000 1.064 306 V CA 3.675 66.077 62.300 0.170 0.000 1.066 306 V CB -0.630 31.206 31.823 0.021 0.000 0.667 306 V HN 0.281 8.372 8.190 -0.165 0.000 0.461 307 K N -4.588 115.799 120.400 -0.022 0.000 2.366 307 K HA -0.119 4.231 4.320 0.050 0.000 0.198 307 K C 1.239 177.806 176.600 -0.054 0.000 1.044 307 K CA 1.790 58.072 56.287 -0.008 0.000 0.973 307 K CB -0.255 32.232 32.500 -0.022 0.000 0.767 307 K HN -0.586 7.502 8.250 -0.070 0.120 0.475 308 T N -1.406 113.025 114.554 -0.206 0.000 2.770 308 T HA -0.153 4.119 4.350 -0.130 0.000 0.258 308 T C 0.126 174.757 174.700 -0.114 0.000 1.039 308 T CA 2.256 64.210 62.100 -0.244 0.000 1.143 308 T CB 0.782 69.383 68.868 -0.445 0.000 0.866 308 T HN -0.238 7.631 8.240 -0.310 0.185 0.428 309 Y N -0.299 120.045 120.300 0.073 0.000 3.114 309 Y HA 0.400 4.990 4.550 0.067 0.000 0.325 309 Y C -0.831 175.139 175.900 0.116 0.000 1.397 309 Y CA -3.628 54.520 58.100 0.081 0.000 1.008 309 Y CB 0.048 38.553 38.460 0.075 0.000 1.338 309 Y HN -0.565 7.354 8.280 -0.601 0.000 0.730 310 K N 1.122 121.770 120.400 0.414 0.000 2.244 310 K HA 0.068 4.556 4.320 0.281 0.000 0.263 310 K C -0.583 176.139 176.600 0.205 0.000 1.103 310 K CA -1.215 55.221 56.287 0.248 0.000 0.966 310 K CB -1.878 30.687 32.500 0.108 0.000 1.429 310 K HN 0.167 8.625 8.250 0.347 0.000 0.434 311 W N 6.637 128.055 121.300 0.197 0.000 2.350 311 W HA -0.369 4.344 4.660 0.089 0.000 0.289 311 W C -0.745 175.831 176.519 0.095 0.000 1.215 311 W CA 1.574 59.013 57.345 0.157 0.000 1.236 311 W CB 0.895 30.507 29.460 0.253 0.000 1.130 311 W HN -0.006 8.530 8.180 0.594 0.000 0.541 312 Q N -7.142 112.486 119.800 -0.286 0.000 3.243 312 Q HA -0.425 3.841 4.340 -0.289 -0.099 0.024 312 Q C -1.665 173.604 176.000 -1.219 0.000 1.715 312 Q CA 0.764 56.252 55.803 -0.525 0.000 0.236 312 Q CB -0.504 28.021 28.738 -0.356 0.000 0.647 312 Q HN -0.442 7.847 8.270 0.068 0.021 0.322 313 C N -1.603 117.252 119.300 -0.742 0.000 2.168 313 C HA 0.382 4.051 4.460 -1.317 0.000 0.333 313 C C 1.634 176.372 174.990 -0.421 0.000 1.106 313 C CA -2.193 56.404 59.018 -0.702 0.000 1.574 313 C CB -1.071 26.516 27.740 -0.255 0.000 2.055 313 C HN 0.200 8.177 8.230 -0.421 0.000 0.473 314 I N 3.921 124.220 120.570 -0.453 0.000 4.613 314 I HA -0.578 3.390 4.170 -0.336 0.000 0.067 314 I C 1.463 177.511 176.117 -0.116 0.000 0.627 314 I CA 3.699 64.826 61.300 -0.289 0.000 0.700 314 I CB -1.251 36.578 38.000 -0.285 0.000 0.645 314 I HN 0.405 8.213 8.210 -0.671 0.000 0.174 315 E N -1.224 118.917 120.200 -0.099 0.000 2.463 315 E HA -0.254 4.107 4.350 0.019 0.000 0.201 315 E C 0.408 176.981 176.600 -0.045 0.000 1.045 315 E CA 2.141 58.520 56.400 -0.035 0.000 0.872 315 E CB -0.750 28.926 29.700 -0.040 0.000 0.797 315 E HN 0.077 8.344 8.360 -0.128 0.017 0.538 316 C N -3.829 115.411 119.300 -0.100 0.000 3.097 316 C HA 0.110 4.529 4.460 -0.069 0.000 0.335 316 C C -0.131 174.790 174.990 -0.114 0.000 1.283 316 C CA -0.474 58.480 59.018 -0.107 0.000 1.778 316 C CB 0.698 28.351 27.740 -0.145 0.000 2.365 316 C HN -0.039 7.864 8.230 -0.154 0.234 0.627 317 K N 3.767 124.092 120.400 -0.126 0.000 1.981 317 K HA -0.144 4.313 4.320 -0.158 -0.232 0.220 317 K C -0.476 176.122 176.600 -0.005 0.000 1.176 317 K CA 0.182 56.423 56.287 -0.076 0.000 1.181 317 K CB -1.510 31.001 32.500 0.019 0.000 1.218 317 K HN -0.341 7.665 8.250 -0.151 0.153 0.260 318 S N 0.858 116.515 115.700 -0.071 0.000 2.585 318 S HA -0.017 4.391 4.470 -0.102 0.000 0.273 318 S C -0.618 173.875 174.600 -0.177 0.000 1.339 318 S CA -1.031 57.105 58.200 -0.107 0.000 1.028 318 S CB 1.392 64.542 63.200 -0.083 0.000 0.906 318 S HN -0.232 8.163 8.310 -0.089 -0.138 0.528 319 C N 4.298 123.396 119.300 -0.336 0.000 2.665 319 C HA -0.128 4.181 4.460 -0.344 -0.055 0.397 319 C C 1.609 176.438 174.990 -0.269 0.000 1.395 319 C CA 0.163 58.926 59.018 -0.423 0.000 1.462 319 C CB -2.144 25.082 27.740 -0.856 0.000 2.323 319 C HN 0.683 8.744 8.230 -0.399 -0.070 0.617 320 I N 8.340 128.786 120.570 -0.207 0.000 2.300 320 I HA -0.514 3.572 4.170 -0.140 0.000 0.252 320 I C 0.075 176.065 176.117 -0.212 0.000 1.119 320 I CA 2.952 64.145 61.300 -0.178 0.000 1.384 320 I CB 0.358 38.280 38.000 -0.130 0.000 1.062 320 I HN 0.637 8.665 8.210 -0.143 0.095 0.426 321 L N -2.348 118.664 121.223 -0.352 0.000 2.083 321 L HA -0.385 3.815 4.340 -0.233 0.000 0.209 321 L C 1.397 178.170 176.870 -0.162 0.000 1.083 321 L CA 2.323 56.984 54.840 -0.297 0.000 0.752 321 L CB -0.388 41.414 42.059 -0.429 0.000 0.899 321 L HN -0.650 7.259 8.230 -0.482 0.032 0.433 322 C N -5.416 113.804 119.300 -0.133 0.000 3.065 322 C HA 0.271 4.698 4.460 -0.054 0.000 0.285 322 C C 0.753 175.717 174.990 -0.044 0.000 1.257 322 C CA -0.353 58.634 59.018 -0.052 0.000 1.691 322 C CB 0.865 28.633 27.740 0.045 0.000 2.089 322 C HN 0.120 8.134 8.230 -0.182 0.107 0.630 323 G N 1.377 110.129 108.800 -0.080 0.000 2.269 323 G HA2 -0.345 3.569 3.960 -0.085 0.000 0.277 323 G HA3 -0.345 3.585 3.960 -0.051 0.000 0.277 323 G C 0.033 174.910 174.900 -0.038 0.000 1.008 323 G CA 1.742 46.803 45.100 -0.065 0.000 0.774 323 G HN 0.651 8.608 8.290 -0.121 0.261 0.511 324 T N -2.898 111.648 114.554 -0.013 0.000 3.348 324 T HA 0.026 4.385 4.350 0.014 0.000 0.233 324 T C -0.658 174.062 174.700 0.033 0.000 0.960 324 T CA -0.247 61.872 62.100 0.032 0.000 1.343 324 T CB 2.137 71.061 68.868 0.093 0.000 1.068 324 T HN -0.803 7.376 8.240 -0.020 0.049 0.410 325 S N -3.506 112.243 115.700 0.081 0.000 2.289 325 S HA -0.272 4.133 4.470 -0.109 0.000 0.257 325 S C 0.737 175.499 174.600 0.269 0.000 1.347 325 S CA 0.325 58.571 58.200 0.076 0.000 1.191 325 S CB -0.861 62.345 63.200 0.009 0.000 1.486 325 S HN -0.140 8.279 8.310 0.183 0.000 0.655 326 E N 2.382 122.738 120.200 0.259 0.000 2.028 326 E HA -0.366 4.035 4.350 0.085 0.000 0.217 326 E C 1.477 178.148 176.600 0.118 0.000 1.039 326 E CA 2.701 59.178 56.400 0.129 0.000 0.882 326 E CB -0.511 29.216 29.700 0.044 0.000 0.794 326 E HN -0.388 8.040 8.360 0.236 0.073 0.488 327 N N -1.009 117.686 118.700 -0.008 0.000 2.683 327 N HA -0.041 4.818 4.740 0.003 -0.117 0.256 327 N C 0.139 175.781 175.510 0.219 0.000 1.270 327 N CA -0.097 52.935 53.050 -0.030 0.000 0.954 327 N CB -1.384 37.010 38.487 -0.156 0.000 1.289 327 N HN 0.216 8.460 8.380 -0.227 0.000 0.508 328 D N -0.978 119.593 120.400 0.284 0.000 2.292 328 D HA -0.301 4.465 4.640 0.211 0.000 0.205 328 D C 0.978 177.354 176.300 0.127 0.000 0.994 328 D CA 2.256 56.380 54.000 0.206 0.000 0.897 328 D CB -1.030 39.844 40.800 0.123 0.000 0.907 328 D HN -0.061 8.250 8.370 0.239 0.203 0.467 329 D N -3.446 117.014 120.400 0.099 0.000 2.322 329 D HA -0.301 4.368 4.640 0.048 0.000 0.210 329 D C 0.476 176.797 176.300 0.035 0.000 0.983 329 D CA 1.768 55.799 54.000 0.051 0.000 0.902 329 D CB -0.760 40.051 40.800 0.019 0.000 0.905 329 D HN 0.333 8.703 8.370 0.096 0.058 0.483 330 Q N -4.601 115.247 119.800 0.079 0.000 2.322 330 Q HA 0.227 4.557 4.340 -0.018 0.000 0.250 330 Q C 0.893 176.850 176.000 -0.071 0.000 0.853 330 Q CA -1.518 54.310 55.803 0.042 0.000 0.951 330 Q CB 1.706 30.547 28.738 0.171 0.000 1.114 330 Q HN -0.015 8.167 8.270 0.167 0.188 0.523 331 L N 3.171 124.360 121.223 -0.058 0.000 2.921 331 L HA -0.303 3.938 4.340 -0.384 -0.131 0.299 331 L C -0.578 175.819 176.870 -0.788 0.000 1.120 331 L CA 0.447 55.057 54.840 -0.382 0.000 1.158 331 L CB -1.580 40.258 42.059 -0.368 0.000 1.518 331 L HN -0.746 7.431 8.230 0.128 0.130 0.433 332 L N 5.378 126.152 121.223 -0.748 0.000 2.468 332 L HA 0.025 3.926 4.340 -0.732 0.000 0.253 332 L C -0.413 175.847 176.870 -1.016 0.000 1.237 332 L CA 0.989 55.282 54.840 -0.912 0.000 0.823 332 L CB 0.880 42.157 42.059 -1.303 0.000 1.124 332 L HN 0.288 8.101 8.230 -0.568 0.075 0.504 333 F N -3.119 116.803 119.950 -0.046 0.000 2.610 333 F HA 0.503 5.410 4.527 0.149 -0.291 0.355 333 F C 0.285 176.251 175.800 0.278 0.000 1.140 333 F CA -2.057 56.026 58.000 0.139 0.000 1.037 333 F CB 0.877 39.967 39.000 0.150 0.000 1.287 333 F HN -0.194 8.032 8.300 -0.124 0.000 0.457 334 C N 5.765 125.356 119.300 0.486 0.000 2.568 334 C HA -0.296 4.429 4.460 0.442 0.000 0.401 334 C C 0.288 175.401 174.990 0.203 0.000 1.338 334 C CA 0.805 60.001 59.018 0.297 0.000 1.721 334 C CB 1.454 29.172 27.740 -0.038 0.000 2.624 334 C HN 0.063 8.545 8.230 0.421 0.000 0.614 335 D N 4.899 125.369 120.400 0.117 0.000 2.559 335 D HA 0.187 4.900 4.640 0.121 0.000 0.234 335 D C -1.092 175.211 176.300 0.004 0.000 1.226 335 D CA 0.975 55.029 54.000 0.090 0.000 0.830 335 D CB 0.349 41.218 40.800 0.116 0.000 1.028 335 D HN 0.069 8.473 8.370 0.056 0.000 0.492 336 D N -3.702 116.670 120.400 -0.047 0.000 2.410 336 D HA 0.224 4.833 4.640 -0.051 0.000 0.275 336 D C -0.960 175.291 176.300 -0.082 0.000 1.152 336 D CA 0.121 54.080 54.000 -0.067 0.000 0.825 336 D CB 2.172 42.923 40.800 -0.081 0.000 1.312 336 D HN -0.375 7.879 8.370 -0.046 0.088 0.532 337 C N -5.451 113.800 119.300 -0.081 0.000 4.353 337 C HA 0.293 4.702 4.460 -0.085 0.000 0.551 337 C C -1.727 173.242 174.990 -0.034 0.000 1.201 337 C CA -0.836 58.163 59.018 -0.032 0.000 2.548 337 C CB 2.656 30.454 27.740 0.096 0.000 3.594 337 C HN -0.736 7.454 8.230 -0.066 0.000 0.452 338 D N -2.419 117.990 120.400 0.015 0.000 3.129 338 D HA -0.320 4.711 4.640 0.217 -0.261 0.212 338 D C -1.344 175.122 176.300 0.278 0.000 1.080 338 D CA 0.884 54.979 54.000 0.159 0.000 0.914 338 D CB -0.861 39.972 40.800 0.056 0.000 1.083 338 D HN 0.142 8.522 8.370 0.016 0.000 0.439 339 R N -1.322 119.282 120.500 0.174 0.000 2.995 339 R HA -0.117 4.260 4.340 0.062 0.000 0.287 339 R C -0.885 175.552 176.300 0.228 0.000 1.168 339 R CA 0.781 56.968 56.100 0.143 0.000 1.183 339 R CB 0.924 31.295 30.300 0.119 0.000 1.157 339 R HN -0.412 7.924 8.270 0.109 0.000 0.577 340 G N -3.494 105.438 108.800 0.220 0.000 2.644 340 G HA2 0.449 4.615 3.960 -0.066 0.000 0.300 340 G HA3 0.449 4.517 3.960 -0.034 -0.129 0.300 340 G C -2.222 172.791 174.900 0.188 0.000 1.395 340 G CA -0.768 44.377 45.100 0.076 0.000 0.964 340 G HN 0.177 8.590 8.290 0.205 0.000 0.511 341 Y N 3.846 123.989 120.300 -0.261 0.000 2.329 341 Y HA 0.161 4.609 4.550 -0.170 0.000 0.328 341 Y C -1.203 174.513 175.900 -0.307 0.000 0.992 341 Y CA -2.553 55.432 58.100 -0.192 0.000 1.151 341 Y CB 2.665 41.202 38.460 0.128 0.000 1.150 341 Y HN 0.004 8.265 8.280 -0.031 0.000 0.450 342 H N 6.547 125.533 119.070 -0.140 0.000 3.026 342 H HA -0.029 4.447 4.556 -0.124 0.006 0.289 342 H C 0.635 175.911 175.328 -0.085 0.000 1.022 342 H CA 2.013 57.979 56.048 -0.137 0.000 1.477 342 H CB -0.296 29.351 29.762 -0.191 0.000 1.510 342 H HN 0.054 8.130 8.280 -0.340 0.000 0.535 343 M N 3.625 123.257 119.600 0.053 0.000 2.254 343 M HA -0.485 3.954 4.480 -0.068 0.000 0.252 343 M C 0.220 176.619 176.300 0.165 0.000 1.094 343 M CA 4.109 59.426 55.300 0.030 0.000 1.053 343 M CB 0.037 32.624 32.600 -0.021 0.000 1.371 343 M HN -0.406 7.746 8.290 -0.009 0.132 0.405 344 Y N -9.445 110.877 120.300 0.037 0.000 2.811 344 Y HA 0.161 4.733 4.550 0.037 0.000 0.330 344 Y C -1.514 174.415 175.900 0.049 0.000 1.081 344 Y CA -1.570 56.549 58.100 0.031 0.000 1.408 344 Y CB -2.535 35.921 38.460 -0.007 0.000 1.235 344 Y HN -0.430 8.059 8.280 0.454 0.064 0.529 345 C N -2.822 116.397 119.300 -0.135 0.000 3.836 345 C HA 0.218 4.554 4.460 -0.207 0.000 0.470 345 C C -0.354 174.634 174.990 -0.004 0.000 1.496 345 C CA 0.182 59.097 59.018 -0.172 0.000 2.135 345 C CB 1.783 29.368 27.740 -0.258 0.000 3.162 345 C HN 0.133 8.275 8.230 0.009 0.093 0.666 346 L N 0.564 121.880 121.223 0.155 0.000 2.492 346 L HA -0.186 4.444 4.340 0.483 0.000 0.280 346 L C 0.314 177.300 176.870 0.192 0.000 1.240 346 L CA 0.538 55.574 54.840 0.327 0.000 0.831 346 L CB 0.122 42.445 42.059 0.439 0.000 1.100 346 L HN -0.810 7.510 8.230 0.150 0.000 0.505 347 N N -0.905 117.911 118.700 0.193 0.000 2.043 347 N HA -0.104 4.690 4.740 0.090 0.000 0.193 347 N C -1.065 174.497 175.510 0.087 0.000 1.037 347 N CA 2.203 55.320 53.050 0.111 0.000 0.851 347 N CB -1.101 37.443 38.487 0.096 0.000 1.027 347 N HN 0.224 8.762 8.380 0.264 0.000 0.422 348 P HA 0.529 4.988 4.420 0.065 0.000 0.213 348 P C -2.706 174.666 177.300 0.120 0.000 1.840 348 P CA -2.868 60.276 63.100 0.073 0.000 1.192 348 P CB -0.250 31.464 31.700 0.023 0.000 1.717 349 P HA -0.203 4.436 4.420 0.171 -0.116 0.261 349 P C -0.327 177.048 177.300 0.124 0.000 1.165 349 P CA 0.073 63.257 63.100 0.140 0.000 0.759 349 P CB 0.523 32.298 31.700 0.126 0.000 0.772 350 V N 4.674 124.664 119.914 0.127 0.000 2.307 350 V HA -0.442 3.742 4.120 0.106 0.000 0.245 350 V C 1.538 177.656 176.094 0.041 0.000 1.045 350 V CA 3.560 65.905 62.300 0.075 0.000 1.024 350 V CB 0.333 32.136 31.823 -0.034 0.000 0.651 350 V HN 0.245 8.522 8.190 0.144 0.000 0.449 351 A N -2.714 120.132 122.820 0.043 0.000 2.079 351 A HA -0.324 4.016 4.320 0.034 0.000 0.230 351 A C -1.163 176.417 177.584 -0.006 0.000 0.537 351 A CA 1.899 53.950 52.037 0.025 0.000 1.134 351 A CB -1.066 17.947 19.000 0.023 0.000 1.423 351 A HN -0.338 7.853 8.150 0.067 0.000 0.706 352 E N -2.409 117.782 120.200 -0.015 0.000 2.308 352 E HA 0.364 4.692 4.350 -0.036 0.000 0.275 352 E C -3.056 173.516 176.600 -0.047 0.000 0.890 352 E CA -4.141 52.241 56.400 -0.029 0.000 0.754 352 E CB 1.155 30.846 29.700 -0.015 0.000 1.207 352 E HN -0.213 8.032 8.360 -0.005 0.111 0.426 353 P HA -0.063 4.251 4.420 -0.176 0.000 0.255 353 P C -1.933 175.339 177.300 -0.046 0.000 1.141 353 P CA -0.646 62.397 63.100 -0.094 0.000 0.767 353 P CB -0.634 31.031 31.700 -0.059 0.000 0.726 354 P HA -0.152 4.302 4.420 0.057 0.000 0.265 354 P C 0.303 177.630 177.300 0.046 0.000 1.167 354 P CA 0.375 63.501 63.100 0.044 0.000 0.760 354 P CB 0.346 32.127 31.700 0.136 0.000 0.783 355 E N 1.137 121.367 120.200 0.050 0.000 2.072 355 E HA -0.201 4.168 4.350 0.033 0.000 0.191 355 E C 0.830 177.459 176.600 0.049 0.000 0.985 355 E CA 1.647 58.072 56.400 0.041 0.000 0.801 355 E CB 0.257 29.979 29.700 0.035 0.000 0.750 355 E HN 0.289 8.682 8.360 0.055 0.000 0.452 356 G N -0.691 108.147 108.800 0.062 0.000 3.341 356 G HA2 0.178 4.172 3.960 0.056 0.000 0.177 356 G HA3 0.178 4.171 3.960 0.054 0.000 0.177 356 G C -1.274 173.681 174.900 0.090 0.000 1.236 356 G CA -0.552 44.586 45.100 0.064 0.000 0.888 356 G HN -0.532 7.800 8.290 0.070 0.000 0.644 357 S N 1.362 117.111 115.700 0.082 0.000 2.523 357 S HA -0.001 4.545 4.470 0.127 0.000 0.275 357 S C -1.352 173.327 174.600 0.132 0.000 1.281 357 S CA 0.190 58.450 58.200 0.100 0.000 1.050 357 S CB 0.471 63.705 63.200 0.055 0.000 0.937 357 S HN 0.040 8.386 8.310 0.060 0.000 0.492 358 W N 7.067 128.344 121.300 -0.037 0.000 2.570 358 W HA 0.224 4.830 4.660 -0.092 0.000 0.337 358 W C -2.273 174.179 176.519 -0.111 0.000 1.067 358 W CA -0.450 56.848 57.345 -0.078 0.000 1.229 358 W CB 2.251 31.669 29.460 -0.071 0.000 1.355 358 W HN 0.244 8.600 8.180 0.294 0.000 0.555 359 S N 4.174 119.227 115.700 -1.078 0.000 2.541 359 S HA 0.258 4.300 4.470 -0.713 0.000 0.280 359 S C -1.105 172.493 174.600 -1.669 0.000 1.112 359 S CA -1.648 55.928 58.200 -1.039 0.000 0.925 359 S CB 2.968 65.815 63.200 -0.589 0.000 1.067 359 S HN -0.182 7.260 8.310 -1.447 0.000 0.479 360 C N 1.533 120.051 119.300 -1.303 0.000 2.480 360 C HA 0.312 3.760 4.460 -1.687 0.000 0.344 360 C C 1.642 176.285 174.990 -0.578 0.000 1.380 360 C CA -2.451 55.805 59.018 -1.270 0.000 2.386 360 C CB 2.642 29.665 27.740 -1.194 0.000 2.210 360 C HN 0.315 8.012 8.230 -0.888 0.000 0.640 361 H N 0.453 119.403 119.070 -0.200 0.000 2.470 361 H HA -0.165 4.391 4.556 0.000 0.000 0.289 361 H C 1.218 176.616 175.328 0.117 0.000 1.033 361 H CA 2.239 58.317 56.048 0.050 0.000 1.331 361 H CB -0.016 29.861 29.762 0.192 0.000 1.414 361 H HN -0.173 7.942 8.280 -0.274 0.000 0.545 362 L N 0.659 121.860 121.223 -0.037 0.000 2.012 362 L HA -0.278 4.242 4.340 0.300 0.000 0.210 362 L C 1.529 178.474 176.870 0.125 0.000 1.073 362 L CA 3.336 58.245 54.840 0.115 0.000 0.748 362 L CB -0.807 41.279 42.059 0.044 0.000 0.891 362 L HN -0.398 7.582 8.230 -0.376 0.025 0.431 363 C N -4.077 115.253 119.300 0.048 0.000 2.425 363 C HA -0.256 4.233 4.460 0.048 0.000 0.277 363 C C 2.388 177.485 174.990 0.178 0.000 1.280 363 C CA 2.622 61.678 59.018 0.064 0.000 1.744 363 C CB -2.043 25.691 27.740 -0.010 0.000 1.989 363 C HN -0.449 7.754 8.230 -0.044 0.000 0.491 364 W N 1.409 122.686 121.300 -0.038 0.000 2.381 364 W HA -0.297 4.342 4.660 -0.036 0.000 0.301 364 W C 1.776 178.301 176.519 0.011 0.000 1.205 364 W CA 2.315 59.648 57.345 -0.020 0.000 1.285 364 W CB -0.310 29.138 29.460 -0.020 0.000 1.133 364 W HN -0.612 7.647 8.180 0.283 0.091 0.521 365 E N -0.151 120.199 120.200 0.250 0.000 2.153 365 E HA -0.358 4.034 4.350 0.070 0.000 0.194 365 E C 2.645 179.281 176.600 0.060 0.000 0.988 365 E CA 3.179 59.659 56.400 0.133 0.000 0.811 365 E CB -0.238 29.583 29.700 0.201 0.000 0.746 365 E HN 0.289 8.745 8.360 0.332 0.103 0.466 366 L N -0.876 120.393 121.223 0.076 0.000 2.240 366 L HA -0.052 4.303 4.340 0.025 0.000 0.211 366 L C 1.483 178.352 176.870 -0.002 0.000 1.106 366 L CA 2.131 56.992 54.840 0.034 0.000 0.793 366 L CB -0.518 41.564 42.059 0.039 0.000 0.927 366 L HN -0.122 8.065 8.230 0.122 0.116 0.446 367 L N -1.214 120.003 121.223 -0.011 0.000 2.141 367 L HA -0.411 3.908 4.340 -0.035 0.000 0.209 367 L C 1.476 178.271 176.870 -0.125 0.000 1.094 367 L CA 3.129 57.929 54.840 -0.066 0.000 0.763 367 L CB -0.274 41.729 42.059 -0.094 0.000 0.908 367 L HN -0.223 7.899 8.230 0.029 0.126 0.437 368 K N -2.167 118.144 120.400 -0.148 0.000 2.108 368 K HA -0.182 4.039 4.320 -0.165 0.000 0.204 368 K C 2.502 179.050 176.600 -0.086 0.000 1.036 368 K CA 3.048 59.244 56.287 -0.151 0.000 0.965 368 K CB -0.293 32.091 32.500 -0.192 0.000 0.804 368 K HN -0.364 7.788 8.250 -0.129 0.021 0.454 369 E N -0.660 119.505 120.200 -0.057 0.000 2.267 369 E HA -0.323 4.005 4.350 -0.036 0.000 0.197 369 E C 0.876 177.458 176.600 -0.030 0.000 0.998 369 E CA 2.312 58.692 56.400 -0.034 0.000 0.830 369 E CB -0.018 29.674 29.700 -0.012 0.000 0.751 369 E HN -0.365 7.963 8.360 -0.054 0.000 0.491 370 K N -4.855 115.525 120.400 -0.034 0.000 2.360 370 K HA -0.214 4.092 4.320 -0.022 0.000 0.201 370 K C 0.554 177.135 176.600 -0.030 0.000 1.046 370 K CA 0.636 56.906 56.287 -0.029 0.000 0.940 370 K CB -0.873 31.610 32.500 -0.030 0.000 0.748 370 K HN -0.669 7.505 8.250 -0.041 0.052 0.465 371 A N 0.374 123.171 122.820 -0.038 0.000 2.281 371 A HA -0.001 4.299 4.320 -0.033 0.000 0.271 371 A C -0.098 177.470 177.584 -0.027 0.000 1.196 371 A CA -0.288 51.728 52.037 -0.035 0.000 0.807 371 A CB 0.097 19.071 19.000 -0.043 0.000 1.138 371 A HN -0.482 7.586 8.150 -0.045 0.054 0.506 372 S N 0.000 115.685 115.700 -0.025 0.000 2.498 372 S HA 0.000 4.459 4.470 -0.018 0.000 0.327 372 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 372 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 372 S HN 0.000 8.294 8.310 -0.027 0.000 0.517