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 2kwo_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 3.939 3.960 -0.036 0.000 0.244 259 G C 0.000 174.770 174.900 -0.217 0.000 0.946 259 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 260 S N 2.930 118.481 115.700 -0.248 0.000 2.748 260 S HA 0.324 4.284 4.470 -0.850 0.000 0.299 260 S C -1.539 172.804 174.600 -0.429 0.000 1.119 260 S CA -0.680 57.222 58.200 -0.498 0.000 0.997 260 S CB 1.784 64.826 63.200 -0.262 0.000 1.223 260 S HN 0.090 8.319 8.310 -0.135 0.000 0.541 261 Y N -7.170 113.119 120.300 -0.017 0.000 2.765 261 Y HA 0.150 4.658 4.550 -0.070 0.000 0.350 261 Y C -1.570 174.277 175.900 -0.089 0.000 1.196 261 Y CA -2.489 55.580 58.100 -0.052 0.000 1.119 261 Y CB 0.128 38.575 38.460 -0.021 0.000 1.368 261 Y HN -0.593 7.422 8.280 -0.442 0.000 0.463 262 C N 2.256 121.585 119.300 0.048 0.000 2.517 262 C HA -0.188 4.430 4.460 -0.057 -0.192 0.403 262 C C 1.591 176.670 174.990 0.148 0.000 1.467 262 C CA 0.599 59.589 59.018 -0.047 0.000 1.542 262 C CB -0.798 26.688 27.740 -0.424 0.000 2.482 262 C HN 0.779 8.968 8.230 -0.068 0.000 0.610 263 D N 7.630 128.099 120.400 0.116 0.000 2.411 263 D HA -0.267 4.391 4.640 0.031 0.000 0.226 263 D C -0.802 175.309 176.300 -0.314 0.000 0.988 263 D CA 2.162 56.103 54.000 -0.099 0.000 0.938 263 D CB -0.171 40.484 40.800 -0.242 0.000 0.883 263 D HN 0.470 8.843 8.370 0.148 0.085 0.525 264 F N -5.138 114.815 119.950 0.006 0.000 2.653 264 F HA 0.075 4.606 4.527 0.008 0.000 0.288 264 F C -0.170 175.637 175.800 0.012 0.000 1.121 264 F CA 1.147 59.152 58.000 0.008 0.000 1.384 264 F CB 1.524 40.527 39.000 0.005 0.000 1.115 264 F HN -0.737 7.644 8.300 0.341 0.124 0.599 265 C N -3.850 115.565 119.300 0.192 0.000 3.276 265 C HA 0.135 4.639 4.460 0.074 0.000 0.512 265 C C -1.345 173.627 174.990 -0.030 0.000 1.376 265 C CA -0.067 59.016 59.018 0.109 0.000 2.319 265 C CB 2.686 30.552 27.740 0.211 0.000 3.330 265 C HN -0.347 7.894 8.230 0.201 0.109 0.596 266 L N -2.844 118.341 121.223 -0.062 0.000 4.089 266 L HA -0.467 3.818 4.340 -0.182 -0.055 0.408 266 L C 0.266 176.929 176.870 -0.344 0.000 1.184 266 L CA 0.585 55.167 54.840 -0.430 0.000 0.947 266 L CB -2.705 38.868 42.059 -0.810 0.000 2.066 266 L HN 0.531 8.682 8.230 0.047 0.107 0.851 267 G N -0.508 108.299 108.800 0.011 0.000 2.568 267 G HA2 0.204 4.162 3.960 -0.003 0.000 0.212 267 G HA3 0.204 4.243 3.960 0.132 0.000 0.212 267 G C -0.485 174.514 174.900 0.164 0.000 1.821 267 G CA -0.143 45.004 45.100 0.079 0.000 0.904 267 G HN -0.166 8.167 8.290 0.112 0.024 0.566 268 G N -0.858 108.075 108.800 0.221 0.000 3.876 268 G HA2 0.043 4.107 3.960 0.172 0.000 0.249 268 G HA3 0.043 4.092 3.960 0.148 0.000 0.249 268 G C -0.937 174.089 174.900 0.211 0.000 3.894 268 G CA 0.394 45.607 45.100 0.189 0.000 0.527 268 G HN -0.593 7.879 8.290 0.302 0.000 0.244 269 S N 1.984 117.881 115.700 0.328 0.000 4.149 269 S HA -0.768 4.027 4.470 0.438 -0.063 0.536 269 S C 1.374 176.068 174.600 0.157 0.000 1.562 269 S CA 3.993 62.361 58.200 0.280 0.000 3.928 269 S CB -0.999 62.276 63.200 0.125 0.000 1.486 269 S HN -0.116 8.389 8.310 0.325 0.000 0.455 270 N N 0.558 119.311 118.700 0.088 0.000 2.651 270 N HA -0.282 4.468 4.740 0.017 0.000 0.193 270 N C -0.929 174.587 175.510 0.009 0.000 1.149 270 N CA 1.353 54.424 53.050 0.034 0.000 0.933 270 N CB 0.210 38.716 38.487 0.032 0.000 0.974 270 N HN -0.034 8.389 8.380 0.090 0.011 0.448 271 M N -2.970 116.646 119.600 0.027 0.000 2.322 271 M HA 0.041 4.495 4.480 -0.060 -0.010 0.286 271 M C -2.666 173.571 176.300 -0.105 0.000 1.111 271 M CA -0.503 54.785 55.300 -0.021 0.000 0.941 271 M CB 4.032 36.647 32.600 0.025 0.000 1.671 271 M HN -0.696 7.480 8.290 0.106 0.178 0.470 272 N N 2.493 121.043 118.700 -0.250 0.000 2.327 272 N HA -0.052 4.127 4.740 -0.936 0.000 0.231 272 N C 1.058 176.512 175.510 -0.094 0.000 1.130 272 N CA -0.786 52.008 53.050 -0.426 0.000 0.845 272 N CB 0.161 38.395 38.487 -0.420 0.000 1.073 272 N HN 0.623 8.894 8.380 -0.176 0.004 0.496 273 K N 0.396 120.793 120.400 -0.005 0.000 2.797 273 K HA -0.465 3.854 4.320 -0.002 0.000 0.197 273 K C 0.704 177.301 176.600 -0.004 0.000 0.781 273 K CA 3.095 59.389 56.287 0.011 0.000 0.996 273 K CB -1.025 31.496 32.500 0.034 0.000 1.400 273 K HN 0.373 8.502 8.250 0.009 0.125 0.601 274 K N -3.577 116.831 120.400 0.013 0.000 2.442 274 K HA -0.184 4.138 4.320 0.003 0.000 0.199 274 K C 0.895 177.486 176.600 -0.015 0.000 1.044 274 K CA 1.339 57.630 56.287 0.007 0.000 0.941 274 K CB -0.141 32.379 32.500 0.033 0.000 0.759 274 K HN -0.008 8.253 8.250 0.046 0.017 0.472 275 S N -4.794 110.884 115.700 -0.037 0.000 2.728 275 S HA 0.198 4.647 4.470 -0.035 0.000 0.257 275 S C -0.549 174.020 174.600 -0.052 0.000 1.060 275 S CA -0.353 57.818 58.200 -0.049 0.000 1.126 275 S CB 1.237 64.395 63.200 -0.069 0.000 1.099 275 S HN -0.144 7.909 8.310 -0.044 0.231 0.617 276 G N 0.092 108.862 108.800 -0.050 0.000 2.212 276 G HA2 -0.392 3.548 3.960 -0.034 0.000 0.267 276 G HA3 -0.392 3.549 3.960 -0.032 0.000 0.267 276 G C -0.693 174.173 174.900 -0.056 0.000 1.002 276 G CA 1.336 46.410 45.100 -0.043 0.000 0.729 276 G HN -0.591 7.483 8.290 -0.044 0.189 0.517 277 R N -0.870 119.577 120.500 -0.088 0.000 2.598 277 R HA 0.364 4.664 4.340 -0.066 0.000 0.279 277 R C -2.210 174.014 176.300 -0.126 0.000 0.984 277 R CA -3.836 52.208 56.100 -0.093 0.000 0.999 277 R CB 0.418 30.663 30.300 -0.092 0.000 1.114 277 R HN -0.318 7.819 8.270 -0.106 0.069 0.493 278 P HA 0.060 4.575 4.420 -0.071 -0.137 0.275 278 P C -1.496 175.740 177.300 -0.105 0.000 1.228 278 P CA -0.268 62.784 63.100 -0.080 0.000 0.786 278 P CB 0.928 32.603 31.700 -0.041 0.000 0.927 279 E N 1.939 122.090 120.200 -0.081 0.000 2.267 279 E HA 0.083 4.405 4.350 -0.048 0.000 0.110 279 E C -2.058 174.562 176.600 0.033 0.000 1.938 279 E CA -0.852 55.515 56.400 -0.055 0.000 1.137 279 E CB 2.196 31.805 29.700 -0.151 0.000 1.617 279 E HN 0.238 8.484 8.360 -0.044 0.087 0.744 280 E N 0.157 120.424 120.200 0.112 0.000 2.716 280 E HA 0.165 4.581 4.350 0.111 0.000 0.379 280 E C -1.397 175.253 176.600 0.083 0.000 0.969 280 E CA -0.625 55.836 56.400 0.102 0.000 0.735 280 E CB 0.170 29.899 29.700 0.049 0.000 1.498 280 E HN -0.032 8.423 8.360 0.158 0.000 0.395 281 L N 1.727 122.991 121.223 0.068 0.000 2.295 281 L HA -0.119 4.237 4.340 -0.244 -0.162 0.233 281 L C -0.902 175.889 176.870 -0.131 0.000 1.227 281 L CA 1.418 56.181 54.840 -0.128 0.000 0.815 281 L CB 0.653 42.617 42.059 -0.159 0.000 1.111 281 L HN 0.284 8.594 8.230 0.133 0.000 0.613 282 V N -9.848 109.943 119.914 -0.204 0.000 2.663 282 V HA 0.285 4.383 4.120 -0.038 0.000 0.286 282 V C -1.076 175.045 176.094 0.046 0.000 1.085 282 V CA -1.324 60.866 62.300 -0.183 0.000 0.916 282 V CB 1.446 32.904 31.823 -0.609 0.000 1.039 282 V HN -0.293 7.847 8.190 -0.229 -0.087 0.453 283 S N 3.566 119.391 115.700 0.210 0.000 2.646 283 S HA 0.250 5.116 4.470 0.312 -0.209 0.276 283 S C -0.583 174.265 174.600 0.414 0.000 1.222 283 S CA -1.196 57.174 58.200 0.283 0.000 1.014 283 S CB 1.871 65.136 63.200 0.108 0.000 0.991 283 S HN -0.251 8.145 8.310 0.143 0.000 0.533 284 C N 2.426 121.875 119.300 0.248 0.000 2.514 284 C HA 0.376 5.123 4.460 0.011 -0.281 0.392 284 C C 1.159 176.147 174.990 -0.003 0.000 1.294 284 C CA -1.131 57.907 59.018 0.035 0.000 1.957 284 C CB 0.717 28.391 27.740 -0.111 0.000 2.541 284 C HN 0.241 8.506 8.230 0.195 0.082 0.569 285 A N 5.947 128.736 122.820 -0.050 0.000 2.250 285 A HA -0.123 4.184 4.320 -0.021 0.000 0.208 285 A C -0.790 176.760 177.584 -0.057 0.000 1.254 285 A CA 1.802 53.808 52.037 -0.052 0.000 0.858 285 A CB -1.102 17.847 19.000 -0.084 0.000 0.820 285 A HN 0.601 8.694 8.150 -0.094 0.000 0.484 286 D N -3.505 116.857 120.400 -0.063 0.000 2.526 286 D HA 0.042 4.653 4.640 -0.047 0.000 0.293 286 D C 0.054 176.325 176.300 -0.047 0.000 1.081 286 D CA 1.120 55.085 54.000 -0.058 0.000 0.924 286 D CB 1.628 42.383 40.800 -0.075 0.000 1.498 286 D HN -0.293 7.875 8.370 -0.069 0.160 0.497 287 C N -1.929 117.340 119.300 -0.051 0.000 2.469 287 C HA 0.340 4.776 4.460 -0.039 0.000 0.309 287 C C 0.976 175.947 174.990 -0.032 0.000 1.385 287 C CA 0.901 59.895 59.018 -0.041 0.000 1.890 287 C CB 2.539 30.253 27.740 -0.044 0.000 2.245 287 C HN -0.352 7.840 8.230 -0.063 0.000 0.530 288 G N -1.775 107.017 108.800 -0.013 0.000 2.184 288 G HA2 -0.311 3.732 3.960 0.012 0.000 0.206 288 G HA3 -0.311 3.627 3.960 -0.037 0.000 0.206 288 G C -1.828 173.074 174.900 0.004 0.000 0.995 288 G CA -0.105 44.990 45.100 -0.008 0.000 0.651 288 G HN -0.540 7.663 8.290 -0.006 0.083 0.511 289 R N 1.497 122.019 120.500 0.036 0.000 2.457 289 R HA -0.229 4.112 4.340 0.001 0.000 0.335 289 R C -0.501 175.926 176.300 0.212 0.000 1.003 289 R CA 0.572 56.719 56.100 0.078 0.000 1.003 289 R CB -0.647 29.706 30.300 0.089 0.000 0.950 289 R HN -0.125 8.091 8.270 0.021 0.066 0.428 290 S N 6.728 122.488 115.700 0.100 0.000 2.652 290 S HA 0.244 5.049 4.470 0.145 -0.248 0.270 290 S C -1.226 173.395 174.600 0.036 0.000 1.243 290 S CA -0.032 58.213 58.200 0.075 0.000 0.999 290 S CB 2.138 65.327 63.200 -0.019 0.000 0.973 290 S HN -0.277 8.036 8.310 0.004 0.000 0.544 291 G N -1.040 107.669 108.800 -0.151 0.000 2.755 291 G HA2 0.237 4.156 3.960 -0.069 0.000 0.297 291 G HA3 0.237 4.138 3.960 -0.098 0.000 0.297 291 G C -1.861 172.795 174.900 -0.407 0.000 1.441 291 G CA -0.485 44.499 45.100 -0.192 0.000 0.964 291 G HN 0.055 8.262 8.290 -0.221 -0.050 0.540 292 H N 3.968 122.920 119.070 -0.196 0.000 2.767 292 H HA 0.126 4.552 4.556 -0.218 0.000 0.316 292 H C -0.915 174.126 175.328 -0.479 0.000 1.059 292 H CA -1.323 54.565 56.048 -0.267 0.000 1.461 292 H CB 0.252 29.909 29.762 -0.175 0.000 1.475 292 H HN -0.383 7.712 8.280 -0.308 0.000 0.531 293 P HA -0.235 3.488 4.420 -1.162 0.000 0.226 293 P C 0.166 177.266 177.300 -0.333 0.000 1.146 293 P CA 2.271 65.074 63.100 -0.494 0.000 0.773 293 P CB 0.068 31.719 31.700 -0.082 0.000 0.772 294 T N -2.675 111.740 114.554 -0.231 0.000 2.937 294 T HA -0.108 4.156 4.350 -0.143 0.000 0.260 294 T C 1.007 175.540 174.700 -0.278 0.000 1.051 294 T CA 3.828 65.815 62.100 -0.188 0.000 1.141 294 T CB -0.627 68.158 68.868 -0.138 0.000 0.879 294 T HN 0.056 8.122 8.240 -0.169 0.072 0.459 295 C N -0.108 118.955 119.300 -0.396 0.000 2.539 295 C HA -0.082 4.098 4.460 -0.467 0.000 0.268 295 C C 1.201 175.509 174.990 -1.137 0.000 1.395 295 C CA 0.993 59.608 59.018 -0.672 0.000 1.757 295 C CB -1.534 25.835 27.740 -0.617 0.000 1.851 295 C HN 0.046 7.973 8.230 -0.315 0.113 0.545 296 L N -2.924 117.764 121.223 -0.893 0.000 2.554 296 L HA 0.014 3.884 4.340 -0.783 0.000 0.225 296 L C -0.460 176.180 176.870 -0.383 0.000 1.104 296 L CA 0.178 54.506 54.840 -0.853 0.000 0.866 296 L CB 0.524 41.603 42.059 -1.633 0.000 1.047 296 L HN -0.412 7.280 8.230 -0.724 0.104 0.468 297 Q N -6.104 113.532 119.800 -0.273 0.000 2.493 297 Q HA -0.402 3.899 4.340 -0.064 0.000 0.260 297 Q C -0.508 175.582 176.000 0.150 0.000 0.905 297 Q CA 0.870 56.647 55.803 -0.043 0.000 1.140 297 Q CB -2.239 26.500 28.738 0.000 0.000 1.435 297 Q HN -0.725 7.158 8.270 -0.366 0.167 0.581 298 F N -1.515 118.400 119.950 -0.059 0.000 2.480 298 F HA -0.056 4.478 4.527 0.012 0.000 0.319 298 F C 1.061 176.850 175.800 -0.019 0.000 1.230 298 F CA -0.260 57.724 58.000 -0.027 0.000 1.285 298 F CB 0.643 39.605 39.000 -0.062 0.000 1.208 298 F HN -0.368 7.842 8.300 -0.078 0.044 0.579 299 T N 0.486 115.147 114.554 0.179 0.000 2.944 299 T HA 0.231 4.629 4.350 0.079 0.000 0.284 299 T C 0.758 175.499 174.700 0.068 0.000 1.010 299 T CA -1.328 60.822 62.100 0.084 0.000 1.025 299 T CB 1.834 70.725 68.868 0.040 0.000 1.079 299 T HN -0.077 8.238 8.240 0.126 0.000 0.516 300 L N 2.501 123.748 121.223 0.040 0.000 1.944 300 L HA -0.400 3.965 4.340 0.041 0.000 0.218 300 L C 1.987 178.868 176.870 0.018 0.000 1.075 300 L CA 4.414 59.271 54.840 0.030 0.000 0.767 300 L CB -0.882 41.185 42.059 0.014 0.000 0.890 300 L HN 0.563 8.812 8.230 0.032 0.000 0.434 301 N N -3.499 115.200 118.700 -0.002 0.000 2.069 301 N HA -0.415 4.315 4.740 -0.016 0.000 0.196 301 N C 2.169 177.661 175.510 -0.030 0.000 1.024 301 N CA 3.146 56.185 53.050 -0.020 0.000 0.869 301 N CB -1.079 37.389 38.487 -0.032 0.000 1.035 301 N HN 0.298 8.677 8.380 -0.002 0.000 0.434 302 M N 0.674 120.242 119.600 -0.053 0.000 2.180 302 M HA -0.357 4.165 4.480 -0.132 -0.122 0.260 302 M C 1.517 177.789 176.300 -0.047 0.000 1.071 302 M CA 3.293 58.515 55.300 -0.130 0.000 1.096 302 M CB -0.699 31.720 32.600 -0.303 0.000 1.276 302 M HN -0.198 8.072 8.290 -0.042 -0.006 0.426 303 T N 2.673 117.264 114.554 0.062 0.000 2.564 303 T HA -0.542 3.977 4.350 0.282 0.000 0.264 303 T C 2.266 177.015 174.700 0.082 0.000 1.100 303 T CA 5.126 67.315 62.100 0.148 0.000 1.171 303 T CB -0.713 68.227 68.868 0.120 0.000 0.863 303 T HN 0.355 8.538 8.240 0.073 0.101 0.430 304 E N 0.034 120.264 120.200 0.050 0.000 2.110 304 E HA -0.341 4.036 4.350 0.046 0.000 0.193 304 E C 2.301 178.933 176.600 0.053 0.000 0.988 304 E CA 2.597 59.022 56.400 0.042 0.000 0.804 304 E CB -0.265 29.447 29.700 0.020 0.000 0.745 304 E HN 0.225 8.498 8.360 0.039 0.111 0.458 305 A N -1.572 121.272 122.820 0.041 0.000 1.970 305 A HA -0.075 4.257 4.320 0.021 0.000 0.216 305 A C 1.810 179.533 177.584 0.230 0.000 1.170 305 A CA 2.760 54.822 52.037 0.043 0.000 0.645 305 A CB 0.204 19.165 19.000 -0.065 0.000 0.816 305 A HN -0.014 7.919 8.150 0.021 0.229 0.447 306 V N -6.675 113.383 119.914 0.240 0.000 2.951 306 V HA -0.255 4.249 4.120 0.640 0.000 0.255 306 V C 1.076 177.325 176.094 0.259 0.000 1.088 306 V CA 2.561 65.079 62.300 0.363 0.000 1.109 306 V CB -0.492 31.438 31.823 0.179 0.000 0.724 306 V HN 0.317 8.483 8.190 0.130 0.102 0.471 307 K N -3.196 117.302 120.400 0.163 0.000 2.296 307 K HA -0.086 4.291 4.320 0.096 0.000 0.200 307 K C 1.257 177.936 176.600 0.132 0.000 1.048 307 K CA 2.300 58.656 56.287 0.115 0.000 0.966 307 K CB 0.161 32.705 32.500 0.074 0.000 0.754 307 K HN -0.530 7.776 8.250 0.142 0.029 0.466 308 T N -2.512 112.145 114.554 0.172 0.000 2.925 308 T HA -0.038 4.383 4.350 0.118 0.000 0.245 308 T C 0.526 175.360 174.700 0.223 0.000 1.025 308 T CA 0.901 63.098 62.100 0.162 0.000 1.149 308 T CB 1.206 70.153 68.868 0.132 0.000 0.866 308 T HN -0.710 7.613 8.240 0.200 0.037 0.437 309 Y N 2.116 122.466 120.300 0.084 0.000 2.564 309 Y HA 0.171 4.764 4.550 0.070 0.000 0.347 309 Y C -0.817 175.158 175.900 0.124 0.000 1.284 309 Y CA -2.866 55.286 58.100 0.087 0.000 1.449 309 Y CB 1.139 39.642 38.460 0.072 0.000 1.606 309 Y HN -0.643 7.944 8.280 0.510 0.000 0.594 310 K N -0.052 119.907 120.400 -0.735 0.000 2.166 310 K HA -0.112 4.040 4.320 -0.280 0.000 0.273 310 K C -0.510 175.590 176.600 -0.833 0.000 1.095 310 K CA 0.230 56.127 56.287 -0.649 0.000 0.985 310 K CB -1.765 30.468 32.500 -0.445 0.000 1.172 310 K HN 0.252 8.147 8.250 -0.593 0.000 0.401 311 W N 7.525 128.559 121.300 -0.443 0.000 1.606 311 W HA -0.074 4.450 4.660 -0.226 0.000 0.455 311 W C -1.751 174.718 176.519 -0.084 0.000 0.711 311 W CA -1.697 55.540 57.345 -0.181 0.000 1.876 311 W CB -0.695 28.801 29.460 0.060 0.000 1.776 311 W HN 0.385 8.582 8.180 0.028 0.000 0.229 312 Q N 5.043 124.567 119.800 -0.460 0.000 2.275 312 Q HA -0.300 3.833 4.340 -0.345 0.000 0.293 312 Q C -0.146 175.386 176.000 -0.780 0.000 1.129 312 Q CA 0.775 56.305 55.803 -0.455 0.000 0.971 312 Q CB -0.408 28.166 28.738 -0.273 0.000 1.098 312 Q HN -0.307 7.664 8.270 -0.407 0.055 0.386 313 C N 1.672 120.476 119.300 -0.826 0.000 2.494 313 C HA -0.162 3.208 4.460 -1.816 0.000 0.399 313 C C 1.510 176.195 174.990 -0.508 0.000 1.388 313 C CA -0.036 58.433 59.018 -0.915 0.000 1.657 313 C CB 0.384 27.876 27.740 -0.413 0.000 2.585 313 C HN 0.220 8.114 8.230 -0.560 0.000 0.601 314 I N 1.814 122.164 120.570 -0.367 0.000 2.358 314 I HA -0.542 3.581 4.170 -0.078 0.000 0.257 314 I C 1.487 177.557 176.117 -0.078 0.000 1.123 314 I CA 1.517 62.744 61.300 -0.122 0.000 1.393 314 I CB -0.254 37.734 38.000 -0.021 0.000 1.073 314 I HN 0.515 8.490 8.210 -0.392 0.000 0.437 315 E N -1.559 118.581 120.200 -0.099 0.000 2.028 315 E HA -0.201 4.130 4.350 -0.031 0.000 0.190 315 E C 2.192 178.761 176.600 -0.052 0.000 0.984 315 E CA 2.618 58.984 56.400 -0.058 0.000 0.800 315 E CB -0.203 29.462 29.700 -0.058 0.000 0.758 315 E HN -0.055 8.186 8.360 -0.131 0.040 0.448 316 C N -1.000 118.241 119.300 -0.099 0.000 2.472 316 C HA -0.007 4.419 4.460 -0.056 0.000 0.278 316 C C 0.976 175.917 174.990 -0.081 0.000 1.447 316 C CA 1.238 60.202 59.018 -0.089 0.000 1.773 316 C CB -1.653 26.013 27.740 -0.122 0.000 1.793 316 C HN -0.474 7.670 8.230 -0.142 0.000 0.544 317 K N 0.414 120.762 120.400 -0.087 0.000 2.049 317 K HA -0.378 3.976 4.320 -0.097 -0.093 0.219 317 K C 0.447 177.052 176.600 0.007 0.000 1.056 317 K CA 2.332 58.601 56.287 -0.030 0.000 0.946 317 K CB -0.098 32.457 32.500 0.092 0.000 0.723 317 K HN -0.065 8.014 8.250 -0.111 0.105 0.453 318 S N -4.183 111.536 115.700 0.032 0.000 2.924 318 S HA -0.447 4.012 4.470 -0.017 0.000 0.634 318 S C -0.559 173.969 174.600 -0.120 0.000 3.063 318 S CA 0.715 58.899 58.200 -0.026 0.000 3.276 318 S CB -0.529 62.661 63.200 -0.016 0.000 0.332 318 S HN -0.116 8.238 8.310 0.073 0.000 1.789 319 C N -1.155 118.031 119.300 -0.189 0.000 2.641 319 C HA 0.359 4.743 4.460 -0.302 -0.105 0.318 319 C C 1.688 176.617 174.990 -0.101 0.000 1.490 319 C CA -0.143 58.735 59.018 -0.233 0.000 2.260 319 C CB 1.173 28.759 27.740 -0.256 0.000 2.103 319 C HN 0.046 8.271 8.230 -0.136 -0.077 0.641 320 I N -1.457 119.039 120.570 -0.124 0.000 4.774 320 I HA 0.221 4.363 4.170 -0.046 0.000 0.330 320 I C -0.291 175.713 176.117 -0.188 0.000 1.287 320 I CA 1.467 62.704 61.300 -0.106 0.000 1.311 320 I CB 2.255 40.226 38.000 -0.047 0.000 1.315 320 I HN 0.151 8.247 8.210 -0.191 0.000 0.459 321 L N -0.873 120.173 121.223 -0.294 0.000 2.418 321 L HA -0.132 4.063 4.340 -0.241 0.000 0.218 321 L C 0.361 177.156 176.870 -0.124 0.000 1.125 321 L CA 1.662 56.345 54.840 -0.262 0.000 0.835 321 L CB 0.236 42.084 42.059 -0.352 0.000 0.953 321 L HN -0.594 7.442 8.230 -0.324 0.000 0.454 322 C N -5.391 113.864 119.300 -0.076 0.000 3.505 322 C HA 0.163 4.604 4.460 -0.032 0.000 0.571 322 C C 0.261 175.246 174.990 -0.009 0.000 1.337 322 C CA -0.086 58.922 59.018 -0.016 0.000 2.562 322 C CB 2.385 30.168 27.740 0.070 0.000 3.703 322 C HN -0.277 7.944 8.230 -0.102 -0.052 0.526 323 G N 0.372 109.157 108.800 -0.024 0.000 2.341 323 G HA2 -0.360 3.787 3.960 -0.030 0.000 0.292 323 G HA3 -0.360 3.590 3.960 -0.016 0.000 0.292 323 G C -0.628 174.275 174.900 0.005 0.000 1.021 323 G CA 1.025 46.115 45.100 -0.018 0.000 0.905 323 G HN 0.158 8.366 8.290 -0.056 0.049 0.508 324 T N -2.162 112.414 114.554 0.037 0.000 2.954 324 T HA 0.041 4.408 4.350 0.029 0.000 0.252 324 T C -0.142 174.606 174.700 0.080 0.000 0.983 324 T CA 0.123 62.255 62.100 0.053 0.000 0.941 324 T CB 0.268 69.172 68.868 0.059 0.000 1.141 324 T HN -0.482 7.780 8.240 0.057 0.012 0.500 325 S N -1.036 114.731 115.700 0.113 0.000 2.105 325 S HA -0.328 4.177 4.470 0.059 0.000 0.242 325 S C 1.239 176.033 174.600 0.323 0.000 1.128 325 S CA 1.670 59.953 58.200 0.138 0.000 1.482 325 S CB -1.216 62.036 63.200 0.088 0.000 1.865 325 S HN -0.634 7.733 8.310 0.095 0.000 0.577 326 E N 0.850 121.195 120.200 0.241 0.000 3.083 326 E HA -0.487 3.899 4.350 0.061 0.000 0.249 326 E C 0.469 177.148 176.600 0.131 0.000 0.926 326 E CA 3.073 59.542 56.400 0.115 0.000 1.459 326 E CB -1.113 28.526 29.700 -0.102 0.000 1.494 326 E HN 0.502 8.812 8.360 0.175 0.155 0.424 327 N N -1.295 117.484 118.700 0.132 0.000 2.336 327 N HA -0.125 4.672 4.740 0.094 0.000 0.177 327 N C 0.290 175.961 175.510 0.268 0.000 1.018 327 N CA 0.733 53.881 53.050 0.163 0.000 0.878 327 N CB 1.102 39.677 38.487 0.147 0.000 0.997 327 N HN -0.365 7.945 8.380 -0.118 0.000 0.433 328 D N -4.054 116.604 120.400 0.429 0.000 3.061 328 D HA -0.362 4.374 4.640 0.159 0.000 0.220 328 D C -0.399 176.047 176.300 0.242 0.000 1.184 328 D CA 2.247 56.403 54.000 0.260 0.000 0.922 328 D CB -2.280 38.639 40.800 0.200 0.000 1.119 328 D HN -0.019 8.825 8.370 0.790 0.000 0.400 329 D N -3.758 116.779 120.400 0.228 0.000 2.369 329 D HA -0.071 4.656 4.640 0.146 0.000 0.211 329 D C -0.143 176.245 176.300 0.146 0.000 1.077 329 D CA 0.623 54.714 54.000 0.153 0.000 0.842 329 D CB 0.154 41.007 40.800 0.089 0.000 0.947 329 D HN 0.305 8.703 8.370 0.275 0.137 0.509 330 Q N -4.091 115.837 119.800 0.213 0.000 2.313 330 Q HA 0.218 4.606 4.340 0.079 0.000 0.263 330 Q C 0.510 176.502 176.000 -0.013 0.000 0.820 330 Q CA -0.057 55.843 55.803 0.161 0.000 0.974 330 Q CB 2.293 31.246 28.738 0.359 0.000 1.156 330 Q HN 0.031 8.422 8.270 0.317 0.069 0.517 331 L N 1.716 122.868 121.223 -0.118 0.000 2.747 331 L HA -0.343 3.702 4.340 -0.656 -0.099 0.286 331 L C -1.133 175.161 176.870 -0.960 0.000 1.216 331 L CA 0.884 55.340 54.840 -0.639 0.000 0.930 331 L CB -0.625 40.993 42.059 -0.736 0.000 1.216 331 L HN 0.033 8.321 8.230 0.098 0.000 0.486 332 L N 3.390 124.072 121.223 -0.902 0.000 2.262 332 L HA 0.227 4.153 4.340 -0.690 0.000 0.288 332 L C 0.055 176.521 176.870 -0.672 0.000 1.035 332 L CA -1.506 52.774 54.840 -0.933 0.000 0.820 332 L CB 1.421 42.490 42.059 -1.650 0.000 1.204 332 L HN 0.277 7.991 8.230 -0.657 0.122 0.424 333 F N 3.994 123.949 119.950 0.007 0.000 2.464 333 F HA 0.131 4.725 4.527 0.112 0.000 0.353 333 F C -0.562 175.364 175.800 0.209 0.000 1.191 333 F CA -1.050 57.018 58.000 0.113 0.000 1.147 333 F CB -1.219 37.828 39.000 0.080 0.000 1.294 333 F HN -0.109 8.219 8.300 0.046 0.000 0.583 334 C N 6.952 126.426 119.300 0.291 0.000 2.663 334 C HA 0.259 5.224 4.460 0.187 -0.393 0.379 334 C C 0.174 175.202 174.990 0.063 0.000 1.255 334 C CA -1.720 57.370 59.018 0.119 0.000 1.503 334 C CB -1.162 26.477 27.740 -0.168 0.000 2.187 334 C HN 0.142 8.506 8.230 0.223 0.000 0.580 335 D N 6.869 127.315 120.400 0.076 0.000 2.841 335 D HA -0.134 4.438 4.640 -0.113 0.000 0.244 335 D C -0.838 175.389 176.300 -0.122 0.000 1.228 335 D CA 0.071 54.042 54.000 -0.047 0.000 0.872 335 D CB -1.524 39.294 40.800 0.030 0.000 1.082 335 D HN 0.021 8.477 8.370 0.143 0.000 0.457 336 D N -2.660 117.675 120.400 -0.109 0.000 2.503 336 D HA 0.203 4.841 4.640 -0.098 -0.057 0.218 336 D C -0.564 175.669 176.300 -0.112 0.000 1.183 336 D CA -0.421 53.515 54.000 -0.107 0.000 0.827 336 D CB 1.853 42.595 40.800 -0.098 0.000 1.034 336 D HN -0.597 7.561 8.370 -0.087 0.160 0.510 337 C N -7.861 111.379 119.300 -0.102 0.000 5.837 337 C HA 0.073 4.519 4.460 -0.023 0.000 0.318 337 C C -1.999 173.094 174.990 0.172 0.000 1.001 337 C CA -0.196 58.799 59.018 -0.039 0.000 2.281 337 C CB 1.533 29.169 27.740 -0.172 0.000 2.000 337 C HN -0.440 7.659 8.230 -0.108 0.066 0.412 338 D N 2.270 122.746 120.400 0.125 0.000 2.862 338 D HA -0.301 4.523 4.640 0.189 -0.071 0.218 338 D C -1.688 174.760 176.300 0.246 0.000 1.034 338 D CA 1.035 55.177 54.000 0.237 0.000 0.797 338 D CB -1.124 39.922 40.800 0.410 0.000 1.027 338 D HN 0.435 8.821 8.370 0.027 0.000 0.438 339 R N -0.108 120.490 120.500 0.164 0.000 2.335 339 R HA 0.318 4.779 4.340 0.202 0.000 0.302 339 R C -0.407 176.025 176.300 0.220 0.000 1.147 339 R CA -1.393 54.824 56.100 0.193 0.000 1.111 339 R CB 1.225 31.632 30.300 0.178 0.000 1.122 339 R HN -0.820 7.509 8.270 0.097 0.000 0.557 340 G N 2.622 111.480 108.800 0.096 0.000 2.406 340 G HA2 0.004 4.018 3.960 -0.285 0.000 0.251 340 G HA3 0.004 3.825 3.960 -0.420 -0.113 0.251 340 G C -1.515 173.412 174.900 0.045 0.000 1.271 340 G CA -0.225 44.774 45.100 -0.168 0.000 0.859 340 G HN 0.339 8.678 8.290 0.082 0.000 0.540 341 Y N 2.700 122.751 120.300 -0.414 0.000 2.327 341 Y HA 0.250 4.644 4.550 -0.259 0.000 0.325 341 Y C 0.456 176.111 175.900 -0.408 0.000 0.999 341 Y CA -3.955 53.962 58.100 -0.306 0.000 1.195 341 Y CB 1.335 39.751 38.460 -0.074 0.000 1.132 341 Y HN -0.133 7.900 8.280 -0.353 0.035 0.455 342 H N 7.463 126.440 119.070 -0.156 0.000 3.214 342 H HA -0.281 4.347 4.556 -0.099 -0.131 0.291 342 H C 0.642 175.920 175.328 -0.085 0.000 0.926 342 H CA 2.365 58.331 56.048 -0.136 0.000 1.409 342 H CB -0.786 28.813 29.762 -0.272 0.000 1.406 342 H HN 0.264 8.319 8.280 -0.374 0.000 0.561 343 M N 2.950 122.573 119.600 0.040 0.000 2.610 343 M HA -0.409 3.956 4.480 -0.247 -0.033 0.257 343 M C -0.329 176.052 176.300 0.134 0.000 1.070 343 M CA 2.876 58.145 55.300 -0.052 0.000 1.047 343 M CB -0.141 32.393 32.600 -0.110 0.000 1.386 343 M HN 0.175 8.278 8.290 0.023 0.201 0.493 344 Y N -10.171 110.129 120.300 0.000 0.000 2.720 344 Y HA 0.281 4.832 4.550 0.001 0.000 0.268 344 Y C -1.415 174.505 175.900 0.033 0.000 1.142 344 Y CA -2.323 55.781 58.100 0.007 0.000 1.193 344 Y CB -2.309 36.144 38.460 -0.012 0.000 1.176 344 Y HN -0.530 7.893 8.280 0.448 0.127 0.542 345 C N -2.098 117.150 119.300 -0.085 0.000 2.937 345 C HA 0.136 4.495 4.460 -0.169 0.000 0.426 345 C C 0.319 175.338 174.990 0.048 0.000 1.321 345 C CA 0.180 59.132 59.018 -0.111 0.000 2.082 345 C CB 1.753 29.398 27.740 -0.159 0.000 2.834 345 C HN 0.430 8.504 8.230 0.011 0.162 0.593 346 L N -1.129 120.215 121.223 0.202 0.000 2.428 346 L HA -0.229 4.466 4.340 0.591 0.000 0.266 346 L C 0.793 177.777 176.870 0.189 0.000 1.269 346 L CA 0.745 55.800 54.840 0.357 0.000 0.821 346 L CB 0.053 42.331 42.059 0.364 0.000 1.095 346 L HN -0.836 7.494 8.230 0.167 0.000 0.559 347 N N -2.423 116.386 118.700 0.181 0.000 2.251 347 N HA 0.096 4.881 4.740 0.075 0.000 0.181 347 N C -1.123 174.435 175.510 0.080 0.000 1.019 347 N CA 1.033 54.142 53.050 0.098 0.000 0.862 347 N CB -1.179 37.355 38.487 0.077 0.000 0.992 347 N HN 0.181 8.704 8.380 0.237 0.000 0.429 348 P HA 0.471 4.926 4.420 0.058 0.000 0.202 348 P C -2.602 174.747 177.300 0.080 0.000 1.869 348 P CA -2.690 60.450 63.100 0.067 0.000 1.017 348 P CB -0.906 30.820 31.700 0.042 0.000 1.848 349 P HA -0.137 4.378 4.420 0.072 -0.052 0.261 349 P C -1.308 176.013 177.300 0.035 0.000 1.173 349 P CA 0.062 63.206 63.100 0.073 0.000 0.760 349 P CB 0.312 32.072 31.700 0.100 0.000 0.783 350 V N 0.730 120.632 119.914 -0.019 0.000 3.211 350 V HA 0.250 4.363 4.120 -0.012 0.000 0.319 350 V C -1.510 174.566 176.094 -0.031 0.000 1.096 350 V CA -1.936 60.339 62.300 -0.042 0.000 1.029 350 V CB 2.584 34.341 31.823 -0.111 0.000 1.137 350 V HN -0.163 7.923 8.190 -0.062 0.067 0.453 351 A N -1.418 121.381 122.820 -0.035 0.000 2.287 351 A HA 0.356 4.654 4.320 -0.037 0.000 0.214 351 A C -0.374 177.186 177.584 -0.040 0.000 1.228 351 A CA 1.222 53.238 52.037 -0.036 0.000 0.939 351 A CB 0.647 19.628 19.000 -0.032 0.000 0.992 351 A HN 0.270 8.400 8.150 -0.034 0.000 0.502 352 E N -3.923 116.251 120.200 -0.044 0.000 2.186 352 E HA 0.167 4.499 4.350 -0.031 0.000 0.244 352 E C -1.924 174.652 176.600 -0.040 0.000 1.089 352 E CA -0.071 56.309 56.400 -0.034 0.000 1.667 352 E CB -1.346 28.344 29.700 -0.017 0.000 3.574 352 E HN -0.221 8.109 8.360 -0.050 0.000 1.014 353 P HA -0.199 4.224 4.420 0.004 0.000 0.255 353 P C -1.095 176.197 177.300 -0.012 0.000 0.776 353 P CA 2.646 65.736 63.100 -0.016 0.000 1.093 353 P CB -1.398 30.289 31.700 -0.023 0.000 0.807 354 P HA 0.267 4.724 4.420 0.062 0.000 0.231 354 P C -0.597 176.680 177.300 -0.039 0.000 1.833 354 P CA -0.653 62.454 63.100 0.011 0.000 1.023 354 P CB -0.337 31.432 31.700 0.115 0.000 1.643 355 E N -1.408 118.767 120.200 -0.043 0.000 2.233 355 E HA -0.474 3.828 4.350 -0.081 0.000 0.210 355 E C 0.688 177.380 176.600 0.154 0.000 1.046 355 E CA 2.582 58.985 56.400 0.005 0.000 0.844 355 E CB -0.783 28.944 29.700 0.045 0.000 0.741 355 E HN -0.237 8.023 8.360 -0.032 0.081 0.465 356 G N -2.420 106.471 108.800 0.151 0.000 2.724 356 G HA2 -0.089 4.044 3.960 0.287 0.000 0.217 356 G HA3 -0.089 3.950 3.960 0.131 0.000 0.217 356 G C -0.233 174.822 174.900 0.260 0.000 1.251 356 G CA -0.029 45.196 45.100 0.209 0.000 0.867 356 G HN 0.210 8.536 8.290 0.103 0.026 0.590 357 S N 0.716 116.540 115.700 0.207 0.000 2.116 357 S HA -0.297 4.766 4.470 0.203 -0.471 0.173 357 S C -0.161 174.652 174.600 0.355 0.000 1.419 357 S CA 0.469 58.803 58.200 0.224 0.000 2.163 357 S CB 0.544 63.843 63.200 0.166 0.000 0.340 357 S HN -0.415 7.993 8.310 0.162 0.000 0.358 358 W N -2.625 118.669 121.300 -0.009 0.000 3.078 358 W HA -0.232 4.391 4.660 -0.062 0.000 0.457 358 W C -2.568 173.879 176.519 -0.120 0.000 1.863 358 W CA -0.279 57.023 57.345 -0.072 0.000 0.459 358 W CB 0.617 30.018 29.460 -0.099 0.000 2.859 358 W HN -0.146 8.178 8.180 0.240 0.000 0.416 359 S N 5.993 121.228 115.700 -0.774 0.000 2.693 359 S HA 0.295 4.468 4.470 -0.495 0.000 0.276 359 S C -0.305 173.239 174.600 -1.761 0.000 1.192 359 S CA -0.634 57.065 58.200 -0.835 0.000 0.994 359 S CB 2.156 65.120 63.200 -0.393 0.000 1.012 359 S HN -0.106 7.726 8.310 -0.797 0.000 0.550 360 C N -1.347 117.262 119.300 -1.151 0.000 2.534 360 C HA 0.369 3.537 4.460 -2.154 0.000 0.398 360 C C 1.153 175.743 174.990 -0.666 0.000 1.609 360 C CA -2.670 55.581 59.018 -1.278 0.000 1.916 360 C CB 2.658 29.909 27.740 -0.816 0.000 1.954 360 C HN 0.104 7.936 8.230 -0.662 0.000 0.508 361 H N -0.094 118.863 119.070 -0.189 0.000 2.384 361 H HA -0.101 4.428 4.556 -0.045 0.000 0.300 361 H C 1.747 177.136 175.328 0.102 0.000 1.057 361 H CA 2.565 58.637 56.048 0.041 0.000 1.370 361 H CB 0.118 30.002 29.762 0.203 0.000 1.417 361 H HN 0.218 8.340 8.280 -0.262 0.000 0.527 362 L N -0.442 120.863 121.223 0.137 0.000 2.127 362 L HA -0.182 4.537 4.340 0.321 -0.187 0.211 362 L C 2.607 179.521 176.870 0.074 0.000 1.089 362 L CA 2.630 57.571 54.840 0.168 0.000 0.757 362 L CB -0.430 41.638 42.059 0.015 0.000 0.899 362 L HN -0.516 7.494 8.230 -0.367 0.000 0.434 363 C N -2.699 116.609 119.300 0.013 0.000 2.467 363 C HA -0.194 4.257 4.460 -0.014 0.000 0.279 363 C C 1.783 176.851 174.990 0.129 0.000 1.347 363 C CA 3.856 62.886 59.018 0.019 0.000 1.748 363 C CB -1.861 25.853 27.740 -0.043 0.000 1.977 363 C HN -0.629 7.542 8.230 -0.058 0.024 0.501 364 W N -0.049 121.185 121.300 -0.110 0.000 2.444 364 W HA -0.163 4.432 4.660 -0.109 0.000 0.308 364 W C 1.629 178.123 176.519 -0.042 0.000 1.183 364 W CA 2.474 59.766 57.345 -0.089 0.000 1.340 364 W CB 0.084 29.487 29.460 -0.094 0.000 1.138 364 W HN -0.935 7.267 8.180 0.285 0.149 0.510 365 E N -1.917 118.416 120.200 0.222 0.000 2.209 365 E HA -0.396 4.001 4.350 0.079 0.000 0.196 365 E C 2.860 179.474 176.600 0.024 0.000 0.993 365 E CA 3.015 59.477 56.400 0.103 0.000 0.819 365 E CB -0.461 29.314 29.700 0.124 0.000 0.745 365 E HN 0.395 8.937 8.360 0.303 0.000 0.477 366 L N -1.296 119.943 121.223 0.027 0.000 2.341 366 L HA -0.095 4.236 4.340 -0.016 0.000 0.214 366 L C 1.257 178.091 176.870 -0.060 0.000 1.115 366 L CA 2.124 56.956 54.840 -0.014 0.000 0.820 366 L CB -0.353 41.702 42.059 -0.007 0.000 0.944 366 L HN -0.651 7.571 8.230 0.073 0.052 0.452 367 L N 0.104 121.266 121.223 -0.102 0.000 2.007 367 L HA -0.386 3.864 4.340 -0.151 0.000 0.205 367 L C 1.530 178.266 176.870 -0.222 0.000 1.073 367 L CA 3.487 58.206 54.840 -0.202 0.000 0.744 367 L CB -0.046 41.767 42.059 -0.409 0.000 0.898 367 L HN -0.915 7.056 8.230 -0.064 0.221 0.435 368 K N -2.921 117.323 120.400 -0.260 0.000 2.147 368 K HA -0.338 3.836 4.320 -0.245 0.000 0.205 368 K C 2.529 179.054 176.600 -0.126 0.000 1.049 368 K CA 2.982 59.140 56.287 -0.215 0.000 0.936 368 K CB -0.593 31.786 32.500 -0.202 0.000 0.722 368 K HN 0.310 8.286 8.250 -0.287 0.102 0.446 369 E N -0.832 119.312 120.200 -0.094 0.000 2.150 369 E HA -0.125 4.193 4.350 -0.055 0.000 0.193 369 E C 1.114 177.676 176.600 -0.063 0.000 0.985 369 E CA 1.956 58.319 56.400 -0.062 0.000 0.814 369 E CB -0.318 29.358 29.700 -0.040 0.000 0.752 369 E HN -0.586 7.628 8.360 -0.094 0.089 0.466 370 K N -2.312 118.042 120.400 -0.077 0.000 2.147 370 K HA -0.206 4.082 4.320 -0.053 0.000 0.205 370 K C 0.027 176.587 176.600 -0.068 0.000 1.049 370 K CA 0.976 57.222 56.287 -0.068 0.000 0.936 370 K CB 0.101 32.556 32.500 -0.076 0.000 0.722 370 K HN -0.387 7.585 8.250 -0.092 0.223 0.446 371 A N 0.629 123.399 122.820 -0.083 0.000 2.307 371 A HA -0.112 4.165 4.320 -0.071 0.000 0.271 371 A C -0.425 177.125 177.584 -0.056 0.000 1.188 371 A CA 0.323 52.315 52.037 -0.075 0.000 0.810 371 A CB 0.035 18.980 19.000 -0.092 0.000 1.123 371 A HN -0.571 7.389 8.150 -0.102 0.129 0.509 372 S N 0.000 115.670 115.700 -0.050 0.000 2.498 372 S HA 0.000 4.448 4.470 -0.036 0.000 0.327 372 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 372 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 372 S HN 0.000 8.278 8.310 -0.054 0.000 0.517