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 2kwj_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 3.976 3.960 0.027 0.000 0.244 259 G C 0.000 174.907 174.900 0.011 0.000 0.946 259 G CA 0.000 45.113 45.100 0.022 0.000 0.502 260 S N -1.958 113.746 115.700 0.006 0.000 3.381 260 S HA -0.275 4.147 4.470 -0.081 0.000 0.636 260 S C -1.927 172.689 174.600 0.026 0.000 2.614 260 S CA 1.183 59.341 58.200 -0.070 0.000 2.810 260 S CB 0.397 63.496 63.200 -0.170 0.000 0.331 260 S HN -0.130 8.193 8.310 0.023 0.000 1.788 261 Y N -9.563 110.706 120.300 -0.052 0.000 2.604 261 Y HA 0.260 4.827 4.550 -0.077 -0.063 0.331 261 Y C -2.146 173.682 175.900 -0.119 0.000 1.158 261 Y CA -1.654 56.402 58.100 -0.073 0.000 1.056 261 Y CB 1.710 40.145 38.460 -0.041 0.000 1.330 261 Y HN -0.271 7.651 8.280 -0.595 0.000 0.457 262 C N 0.216 119.517 119.300 0.001 0.000 2.604 262 C HA 0.028 4.507 4.460 -0.159 -0.114 0.396 262 C C 0.541 175.609 174.990 0.130 0.000 1.282 262 C CA -0.762 58.212 59.018 -0.075 0.000 2.292 262 C CB 2.063 29.629 27.740 -0.290 0.000 2.633 262 C HN 0.533 8.873 8.230 0.023 -0.096 0.620 263 D N 4.533 124.940 120.400 0.013 0.000 2.352 263 D HA 0.077 4.693 4.640 -0.040 0.000 0.236 263 D C -0.706 175.171 176.300 -0.705 0.000 1.148 263 D CA 1.658 55.507 54.000 -0.253 0.000 0.844 263 D CB -0.769 39.790 40.800 -0.402 0.000 0.933 263 D HN 0.241 8.580 8.370 0.053 0.062 0.507 264 F N -3.421 116.572 119.950 0.071 0.000 2.767 264 F HA 0.254 4.806 4.527 0.041 0.000 0.329 264 F C 0.149 175.985 175.800 0.060 0.000 0.912 264 F CA 1.102 59.134 58.000 0.053 0.000 1.115 264 F CB 2.118 41.139 39.000 0.036 0.000 0.936 264 F HN -0.454 7.866 8.300 0.194 0.097 0.624 265 C N -4.827 114.623 119.300 0.250 0.000 3.757 265 C HA 0.374 4.908 4.460 0.124 0.000 0.358 265 C C -0.888 174.180 174.990 0.130 0.000 1.484 265 C CA -1.688 57.434 59.018 0.172 0.000 1.862 265 C CB 2.218 30.071 27.740 0.188 0.000 2.654 265 C HN -0.431 7.971 8.230 0.287 0.000 0.699 266 L N 0.368 121.688 121.223 0.161 0.000 3.601 266 L HA -0.368 4.390 4.340 0.314 -0.230 0.469 266 L C 0.418 177.386 176.870 0.162 0.000 1.294 266 L CA 0.442 55.376 54.840 0.156 0.000 0.829 266 L CB -2.582 39.426 42.059 -0.085 0.000 1.628 266 L HN -0.539 7.810 8.230 0.198 0.000 0.868 267 G N -1.809 107.124 108.800 0.222 0.000 2.722 267 G HA2 0.484 4.542 3.960 0.164 0.000 0.201 267 G HA3 0.484 4.826 3.960 0.354 -0.169 0.201 267 G C -0.655 174.350 174.900 0.175 0.000 1.926 267 G CA -0.262 44.978 45.100 0.233 0.000 0.872 267 G HN -0.340 8.097 8.290 0.246 0.000 0.581 268 G N -2.469 106.431 108.800 0.165 0.000 2.349 268 G HA2 0.097 4.062 3.960 0.009 0.000 0.294 268 G HA3 0.097 4.114 3.960 0.095 0.000 0.294 268 G C -2.023 172.942 174.900 0.108 0.000 1.380 268 G CA 0.399 45.546 45.100 0.080 0.000 0.811 268 G HN -0.425 8.065 8.290 0.333 0.000 0.519 269 S N -1.476 114.253 115.700 0.048 0.000 2.851 269 S HA -0.094 4.683 4.470 0.077 -0.261 0.227 269 S C 0.017 174.665 174.600 0.079 0.000 0.958 269 S CA 0.322 58.557 58.200 0.058 0.000 0.990 269 S CB -0.046 63.165 63.200 0.018 0.000 0.790 269 S HN -0.213 8.111 8.310 0.023 0.000 0.509 270 N N -1.331 117.430 118.700 0.102 0.000 2.002 270 N HA 0.040 4.817 4.740 0.061 0.000 0.222 270 N C -1.880 173.674 175.510 0.074 0.000 1.396 270 N CA 0.388 53.481 53.050 0.072 0.000 0.725 270 N CB 1.102 39.618 38.487 0.048 0.000 1.183 270 N HN -0.151 8.160 8.380 0.134 0.149 0.540 271 M N 0.014 119.686 119.600 0.120 0.000 2.319 271 M HA 0.044 4.653 4.480 0.041 -0.104 0.265 271 M C -3.028 173.353 176.300 0.134 0.000 1.038 271 M CA 0.579 55.932 55.300 0.089 0.000 0.946 271 M CB 3.368 36.012 32.600 0.073 0.000 1.984 271 M HN -0.593 7.712 8.290 0.196 0.103 0.482 272 N N 4.997 123.692 118.700 -0.009 0.000 2.498 272 N HA 0.203 4.974 4.740 0.051 0.000 0.287 272 N C -0.165 175.356 175.510 0.018 0.000 1.097 272 N CA 0.041 53.035 53.050 -0.094 0.000 0.973 272 N CB 1.768 40.049 38.487 -0.345 0.000 1.153 272 N HN 0.491 8.809 8.380 -0.043 0.036 0.472 273 K N 2.835 123.283 120.400 0.080 0.000 2.361 273 K HA -0.036 4.312 4.320 0.047 0.000 0.196 273 K C 0.394 177.013 176.600 0.031 0.000 1.039 273 K CA 1.358 57.682 56.287 0.061 0.000 1.001 273 K CB 0.147 32.697 32.500 0.085 0.000 0.795 273 K HN -0.009 8.332 8.250 0.152 0.000 0.495 274 K N -2.829 117.580 120.400 0.016 0.000 2.334 274 K HA 0.017 4.345 4.320 0.014 0.000 0.195 274 K C 0.269 176.856 176.600 -0.020 0.000 1.045 274 K CA 0.914 57.203 56.287 0.003 0.000 1.004 274 K CB 0.602 33.107 32.500 0.007 0.000 0.837 274 K HN -0.102 8.112 8.250 0.008 0.041 0.510 275 S N -4.455 111.220 115.700 -0.042 0.000 2.741 275 S HA 0.149 4.599 4.470 -0.033 0.000 0.245 275 S C -0.212 174.367 174.600 -0.036 0.000 1.083 275 S CA 0.139 58.312 58.200 -0.046 0.000 0.873 275 S CB 2.579 65.736 63.200 -0.073 0.000 0.814 275 S HN -0.315 7.963 8.310 -0.053 0.000 0.476 276 G N 1.104 109.882 108.800 -0.036 0.000 2.149 276 G HA2 -0.411 3.671 3.960 -0.007 0.000 0.235 276 G HA3 -0.411 3.542 3.960 -0.013 0.000 0.235 276 G C -1.661 173.223 174.900 -0.026 0.000 1.018 276 G CA 0.533 45.622 45.100 -0.019 0.000 0.728 276 G HN -0.466 7.687 8.290 -0.048 0.109 0.508 277 R N -1.306 119.163 120.500 -0.052 0.000 2.711 277 R HA 0.394 4.715 4.340 -0.032 0.000 0.284 277 R C -2.344 173.923 176.300 -0.055 0.000 0.968 277 R CA -4.029 52.040 56.100 -0.052 0.000 0.924 277 R CB 1.176 31.435 30.300 -0.068 0.000 1.162 277 R HN -0.311 7.888 8.270 -0.077 0.024 0.465 278 P HA 0.082 4.629 4.420 0.024 -0.113 0.276 278 P C -1.523 175.775 177.300 -0.005 0.000 1.235 278 P CA -0.125 62.976 63.100 0.001 0.000 0.772 278 P CB 0.636 32.341 31.700 0.007 0.000 0.871 279 E N 1.868 122.093 120.200 0.042 0.000 2.388 279 E HA 0.016 4.389 4.350 0.038 0.000 0.289 279 E C -2.112 174.584 176.600 0.161 0.000 0.944 279 E CA -1.243 55.199 56.400 0.070 0.000 0.792 279 E CB 3.177 32.876 29.700 -0.001 0.000 1.239 279 E HN -0.277 8.208 8.360 0.087 -0.072 0.412 280 E N 6.056 126.314 120.200 0.096 0.000 2.290 280 E HA -0.044 4.382 4.350 0.062 -0.038 0.277 280 E C -0.323 176.308 176.600 0.052 0.000 1.035 280 E CA -0.162 56.278 56.400 0.065 0.000 0.873 280 E CB 0.666 30.386 29.700 0.033 0.000 1.029 280 E HN 0.272 8.671 8.360 0.064 0.000 0.419 281 L N 4.249 125.466 121.223 -0.010 0.000 2.476 281 L HA -0.033 4.342 4.340 -0.129 -0.113 0.255 281 L C 0.267 177.104 176.870 -0.054 0.000 1.218 281 L CA 0.184 54.964 54.840 -0.099 0.000 0.819 281 L CB 0.787 42.738 42.059 -0.179 0.000 1.119 281 L HN 0.257 8.481 8.230 -0.009 0.000 0.485 282 V N -4.616 115.260 119.914 -0.063 0.000 2.448 282 V HA 0.492 4.624 4.120 0.019 0.000 0.295 282 V C -0.952 175.292 176.094 0.250 0.000 1.025 282 V CA -1.921 60.378 62.300 -0.002 0.000 0.859 282 V CB 1.417 33.040 31.823 -0.333 0.000 0.988 282 V HN 0.418 8.509 8.190 -0.091 0.045 0.431 283 S N 5.310 121.163 115.700 0.254 0.000 2.438 283 S HA 0.148 4.924 4.470 0.187 -0.194 0.293 283 S C 0.255 175.034 174.600 0.299 0.000 1.141 283 S CA -1.453 56.879 58.200 0.221 0.000 1.080 283 S CB 0.318 63.563 63.200 0.076 0.000 0.978 283 S HN 0.111 8.534 8.310 0.187 0.000 0.479 284 C N 5.538 124.906 119.300 0.113 0.000 2.634 284 C HA -0.248 3.965 4.460 -0.412 0.000 0.417 284 C C 0.927 175.857 174.990 -0.101 0.000 1.334 284 C CA 1.231 60.111 59.018 -0.229 0.000 1.829 284 C CB 1.296 28.771 27.740 -0.441 0.000 2.665 284 C HN 0.382 8.550 8.230 0.081 0.111 0.614 285 A N 7.452 130.196 122.820 -0.126 0.000 2.267 285 A HA 0.095 4.395 4.320 -0.035 0.000 0.213 285 A C -0.085 177.435 177.584 -0.107 0.000 1.192 285 A CA 1.774 53.766 52.037 -0.075 0.000 0.851 285 A CB 0.072 19.041 19.000 -0.051 0.000 0.881 285 A HN 0.558 8.578 8.150 -0.216 0.000 0.494 286 D N -1.658 118.646 120.400 -0.160 0.000 2.338 286 D HA -0.027 4.552 4.640 -0.101 0.000 0.224 286 D C 0.607 176.840 176.300 -0.110 0.000 0.967 286 D CA 1.216 55.137 54.000 -0.132 0.000 0.896 286 D CB 1.560 42.266 40.800 -0.157 0.000 1.028 286 D HN 0.040 8.219 8.370 -0.226 0.055 0.493 287 C N -4.147 115.074 119.300 -0.132 0.000 2.735 287 C HA 0.405 4.817 4.460 -0.080 0.000 0.444 287 C C 0.594 175.529 174.990 -0.091 0.000 1.331 287 C CA -0.042 58.914 59.018 -0.103 0.000 2.225 287 C CB 2.621 30.296 27.740 -0.110 0.000 2.917 287 C HN -0.530 7.593 8.230 -0.177 0.000 0.567 288 G N 1.489 110.226 108.800 -0.106 0.000 2.138 288 G HA2 -0.341 3.795 3.960 -0.058 0.000 0.193 288 G HA3 -0.341 3.580 3.960 -0.066 0.000 0.193 288 G C -0.479 174.368 174.900 -0.089 0.000 0.998 288 G CA -0.232 44.822 45.100 -0.077 0.000 0.668 288 G HN 0.075 8.280 8.290 -0.141 0.000 0.516 289 R N -0.152 120.281 120.500 -0.111 0.000 2.410 289 R HA 0.242 4.482 4.340 -0.166 0.000 0.288 289 R C -0.701 175.557 176.300 -0.070 0.000 1.051 289 R CA -0.744 55.280 56.100 -0.126 0.000 1.021 289 R CB 1.167 31.392 30.300 -0.125 0.000 1.032 289 R HN -0.751 7.439 8.270 -0.134 0.000 0.481 290 S N 0.670 116.280 115.700 -0.150 0.000 2.616 290 S HA 0.788 5.476 4.470 0.051 -0.187 0.277 290 S C -0.190 174.382 174.600 -0.047 0.000 1.234 290 S CA -0.996 57.152 58.200 -0.086 0.000 1.028 290 S CB 1.794 64.868 63.200 -0.209 0.000 0.988 290 S HN 0.173 8.307 8.310 -0.294 0.000 0.522 291 G N -0.929 107.874 108.800 0.005 0.000 2.732 291 G HA2 0.331 4.379 3.960 0.014 0.000 0.296 291 G HA3 0.331 4.420 3.960 0.216 0.000 0.296 291 G C -2.625 172.209 174.900 -0.111 0.000 1.448 291 G CA -0.013 45.107 45.100 0.033 0.000 0.911 291 G HN -0.221 8.165 8.290 0.010 -0.091 0.528 292 H N 3.675 122.754 119.070 0.014 0.000 2.819 292 H HA 0.258 4.763 4.556 -0.085 0.000 0.303 292 H C -0.635 174.545 175.328 -0.247 0.000 1.058 292 H CA -1.205 54.791 56.048 -0.087 0.000 1.471 292 H CB 0.134 29.872 29.762 -0.040 0.000 1.480 292 H HN -0.321 7.979 8.280 0.033 0.000 0.517 293 P HA -0.370 3.493 4.420 -0.929 0.000 0.217 293 P C 1.235 178.397 177.300 -0.229 0.000 1.151 293 P CA 3.147 66.027 63.100 -0.367 0.000 0.849 293 P CB 0.196 31.853 31.700 -0.073 0.000 0.787 294 T N -0.699 113.794 114.554 -0.102 0.000 2.746 294 T HA -0.308 4.004 4.350 -0.064 0.000 0.267 294 T C 1.543 176.152 174.700 -0.152 0.000 1.039 294 T CA 5.041 67.086 62.100 -0.092 0.000 1.142 294 T CB -0.320 68.499 68.868 -0.081 0.000 0.866 294 T HN -0.527 7.853 8.240 -0.050 -0.169 0.444 295 C N -0.047 119.159 119.300 -0.157 0.000 2.450 295 C HA -0.125 4.211 4.460 -0.207 0.000 0.279 295 C C 1.781 176.332 174.990 -0.732 0.000 1.335 295 C CA 1.897 60.757 59.018 -0.264 0.000 1.749 295 C CB -0.977 26.772 27.740 0.016 0.000 1.963 295 C HN -0.597 7.509 8.230 -0.055 0.091 0.501 296 L N -3.026 117.775 121.223 -0.704 0.000 2.622 296 L HA -0.146 3.490 4.340 -1.174 0.000 0.233 296 L C -0.600 175.975 176.870 -0.491 0.000 1.156 296 L CA 1.018 55.321 54.840 -0.896 0.000 0.866 296 L CB -0.158 41.062 42.059 -1.398 0.000 0.980 296 L HN 0.062 7.756 8.230 -0.501 0.235 0.448 297 Q N -8.122 111.499 119.800 -0.299 0.000 2.385 297 Q HA -0.419 3.870 4.340 -0.086 0.000 0.215 297 Q C -0.245 175.842 176.000 0.144 0.000 0.671 297 Q CA 1.274 57.035 55.803 -0.069 0.000 1.335 297 Q CB -1.857 26.845 28.738 -0.060 0.000 1.425 297 Q HN -0.707 7.139 8.270 -0.346 0.216 0.781 298 F N -3.182 116.688 119.950 -0.135 0.000 2.188 298 F HA 0.075 4.548 4.527 -0.089 0.000 0.279 298 F C 0.928 176.675 175.800 -0.089 0.000 1.210 298 F CA -0.861 57.071 58.000 -0.113 0.000 1.200 298 F CB 0.834 39.736 39.000 -0.163 0.000 1.552 298 F HN -0.145 8.083 8.300 0.010 0.077 0.507 299 T N -5.855 108.777 114.554 0.130 0.000 2.716 299 T HA 0.146 4.517 4.350 0.035 0.000 0.286 299 T C 0.562 175.274 174.700 0.019 0.000 1.052 299 T CA -1.385 60.736 62.100 0.035 0.000 1.024 299 T CB 2.698 71.559 68.868 -0.012 0.000 1.349 299 T HN -0.308 7.997 8.240 0.108 0.000 0.525 300 L N 0.113 121.332 121.223 -0.007 0.000 2.093 300 L HA -0.078 4.261 4.340 -0.003 0.000 0.208 300 L C 1.047 177.895 176.870 -0.036 0.000 1.085 300 L CA 3.178 58.009 54.840 -0.015 0.000 0.755 300 L CB -0.621 41.428 42.059 -0.018 0.000 0.904 300 L HN 0.217 8.440 8.230 -0.011 0.000 0.435 301 N N -0.574 118.092 118.700 -0.056 0.000 2.120 301 N HA -0.303 4.394 4.740 -0.072 0.000 0.188 301 N C 2.347 177.783 175.510 -0.123 0.000 1.024 301 N CA 3.501 56.501 53.050 -0.083 0.000 0.852 301 N CB -0.059 38.375 38.487 -0.088 0.000 1.003 301 N HN -0.564 7.786 8.380 -0.050 0.000 0.424 302 M N -1.163 118.339 119.600 -0.164 0.000 2.086 302 M HA -0.285 4.142 4.480 -0.332 -0.146 0.261 302 M C 2.245 178.433 176.300 -0.187 0.000 1.067 302 M CA 4.206 59.316 55.300 -0.316 0.000 1.116 302 M CB -0.048 32.169 32.600 -0.639 0.000 1.348 302 M HN -0.630 7.581 8.290 -0.131 0.000 0.407 303 T N 2.233 116.770 114.554 -0.028 0.000 2.607 303 T HA -0.455 3.923 4.350 0.047 0.000 0.267 303 T C 1.782 176.463 174.700 -0.032 0.000 1.049 303 T CA 5.268 67.374 62.100 0.010 0.000 1.162 303 T CB -0.797 68.080 68.868 0.015 0.000 0.863 303 T HN 0.069 8.241 8.240 -0.010 0.062 0.424 304 E N 0.876 121.055 120.200 -0.036 0.000 2.058 304 E HA -0.435 3.908 4.350 -0.012 0.000 0.194 304 E C 1.964 178.548 176.600 -0.027 0.000 0.997 304 E CA 2.784 59.167 56.400 -0.028 0.000 0.801 304 E CB 0.064 29.741 29.700 -0.038 0.000 0.746 304 E HN -0.026 8.310 8.360 -0.040 0.000 0.450 305 A N -0.885 121.891 122.820 -0.072 0.000 1.873 305 A HA -0.280 3.940 4.320 -0.167 0.000 0.218 305 A C 2.359 180.016 177.584 0.122 0.000 1.193 305 A CA 3.310 55.281 52.037 -0.109 0.000 0.629 305 A CB -0.793 18.080 19.000 -0.212 0.000 0.826 305 A HN 0.064 8.049 8.150 -0.096 0.107 0.447 306 V N -4.655 115.348 119.914 0.148 0.000 2.469 306 V HA -0.359 4.114 4.120 0.588 0.000 0.251 306 V C 1.416 177.664 176.094 0.256 0.000 1.064 306 V CA 3.128 65.597 62.300 0.282 0.000 1.066 306 V CB -1.164 30.581 31.823 -0.130 0.000 0.667 306 V HN 0.055 8.239 8.190 -0.008 0.000 0.461 307 K N -2.936 117.544 120.400 0.132 0.000 2.366 307 K HA -0.110 4.278 4.320 0.113 0.000 0.198 307 K C 1.282 177.955 176.600 0.121 0.000 1.044 307 K CA 2.390 58.740 56.287 0.105 0.000 0.973 307 K CB -0.002 32.527 32.500 0.048 0.000 0.767 307 K HN -0.568 7.591 8.250 0.074 0.135 0.475 308 T N -1.529 113.114 114.554 0.148 0.000 3.001 308 T HA -0.035 4.377 4.350 0.103 0.000 0.251 308 T C -0.785 174.060 174.700 0.243 0.000 1.040 308 T CA 0.016 62.196 62.100 0.132 0.000 0.985 308 T CB 1.260 70.159 68.868 0.050 0.000 1.011 308 T HN -0.485 7.675 8.240 0.160 0.176 0.509 309 Y N -0.306 120.039 120.300 0.075 0.000 2.689 309 Y HA 0.170 4.764 4.550 0.073 0.000 0.333 309 Y C -2.512 173.468 175.900 0.133 0.000 1.190 309 Y CA -3.198 54.955 58.100 0.088 0.000 1.063 309 Y CB 1.575 40.081 38.460 0.076 0.000 1.294 309 Y HN -0.515 7.977 8.280 0.523 0.102 0.466 310 K N 2.550 122.804 120.400 -0.245 0.000 2.253 310 K HA -0.236 4.022 4.320 -0.104 0.000 0.273 310 K C -1.038 175.254 176.600 -0.513 0.000 1.118 310 K CA 0.591 56.694 56.287 -0.306 0.000 1.100 310 K CB -1.958 30.402 32.500 -0.235 0.000 0.932 310 K HN 0.212 8.399 8.250 -0.106 0.000 0.433 311 W N 6.493 127.600 121.300 -0.323 0.000 2.303 311 W HA -0.005 4.621 4.660 -0.290 -0.140 0.334 311 W C -1.805 174.673 176.519 -0.070 0.000 1.197 311 W CA -1.555 55.692 57.345 -0.165 0.000 1.262 311 W CB 2.258 31.764 29.460 0.076 0.000 1.153 311 W HN -0.365 7.897 8.180 0.137 0.000 0.596 312 Q N 3.014 122.270 119.800 -0.906 0.000 2.375 312 Q HA 0.439 4.289 4.340 -0.817 0.000 0.271 312 Q C -1.036 174.265 176.000 -1.165 0.000 1.074 312 Q CA -2.149 53.127 55.803 -0.879 0.000 0.808 312 Q CB 3.591 32.132 28.738 -0.329 0.000 1.327 312 Q HN 0.203 8.172 8.270 -0.502 0.000 0.441 313 C N 1.036 119.785 119.300 -0.919 0.000 2.289 313 C HA 0.404 4.690 4.460 -0.290 0.000 0.340 313 C C 1.286 176.206 174.990 -0.117 0.000 1.152 313 C CA -1.682 57.052 59.018 -0.473 0.000 1.650 313 C CB -1.407 26.098 27.740 -0.392 0.000 2.203 313 C HN 0.219 7.990 8.230 -0.765 0.000 0.511 314 I N 4.114 124.696 120.570 0.020 0.000 4.809 314 I HA -0.674 3.575 4.170 0.131 0.000 0.047 314 I C 1.485 177.705 176.117 0.173 0.000 0.632 314 I CA 4.094 65.450 61.300 0.092 0.000 0.472 314 I CB -0.805 37.205 38.000 0.018 0.000 0.481 314 I HN 0.403 8.676 8.210 0.105 0.000 0.157 315 E N -0.584 119.677 120.200 0.102 0.000 2.097 315 E HA -0.327 4.094 4.350 0.118 0.000 0.196 315 E C 0.231 176.842 176.600 0.019 0.000 1.000 315 E CA 2.702 59.146 56.400 0.073 0.000 0.804 315 E CB -0.276 29.448 29.700 0.039 0.000 0.740 315 E HN 0.023 8.423 8.360 0.074 0.005 0.454 316 C N -3.769 115.502 119.300 -0.049 0.000 2.432 316 C HA -0.164 4.256 4.460 -0.066 0.000 0.282 316 C C 0.318 175.267 174.990 -0.068 0.000 1.388 316 C CA 0.610 59.573 59.018 -0.092 0.000 1.777 316 C CB -0.638 26.987 27.740 -0.191 0.000 1.882 316 C HN -0.449 7.642 8.230 -0.077 0.093 0.520 317 K N 1.525 121.915 120.400 -0.017 0.000 2.351 317 K HA -0.189 4.133 4.320 0.003 0.000 0.287 317 K C -0.750 175.877 176.600 0.044 0.000 1.068 317 K CA 0.854 57.171 56.287 0.049 0.000 0.998 317 K CB -0.036 32.582 32.500 0.197 0.000 0.968 317 K HN -0.233 7.840 8.250 0.000 0.178 0.464 318 S N 3.444 119.147 115.700 0.004 0.000 2.608 318 S HA 0.081 4.516 4.470 -0.058 0.000 0.291 318 S C -0.524 174.038 174.600 -0.064 0.000 1.146 318 S CA -2.275 55.902 58.200 -0.038 0.000 1.043 318 S CB 2.015 65.201 63.200 -0.024 0.000 1.037 318 S HN -0.293 8.016 8.310 -0.002 0.000 0.520 319 C N 5.375 124.543 119.300 -0.220 0.000 2.658 319 C HA 0.183 4.814 4.460 -0.108 -0.235 0.376 319 C C 1.830 176.760 174.990 -0.101 0.000 1.202 319 C CA -0.839 58.034 59.018 -0.241 0.000 1.435 319 C CB -2.115 25.226 27.740 -0.665 0.000 2.076 319 C HN 0.735 8.775 8.230 -0.316 0.000 0.569 320 I N 7.930 128.486 120.570 -0.023 0.000 2.229 320 I HA -0.531 3.642 4.170 0.005 0.000 0.250 320 I C 0.141 176.205 176.117 -0.089 0.000 1.096 320 I CA 3.234 64.519 61.300 -0.024 0.000 1.358 320 I CB 0.364 38.388 38.000 0.040 0.000 1.047 320 I HN 0.050 8.302 8.210 0.070 0.000 0.422 321 L N -3.008 118.088 121.223 -0.212 0.000 2.013 321 L HA -0.339 3.887 4.340 -0.189 0.000 0.212 321 L C 1.295 178.118 176.870 -0.077 0.000 1.073 321 L CA 2.403 57.130 54.840 -0.189 0.000 0.753 321 L CB -0.221 41.700 42.059 -0.230 0.000 0.890 321 L HN -0.080 7.945 8.230 -0.301 0.025 0.432 322 C N -7.025 112.253 119.300 -0.037 0.000 3.385 322 C HA 0.312 4.771 4.460 -0.002 0.000 0.288 322 C C 1.099 176.102 174.990 0.022 0.000 1.429 322 C CA -2.371 56.652 59.018 0.008 0.000 1.778 322 C CB 1.445 29.211 27.740 0.044 0.000 2.503 322 C HN -0.512 7.688 8.230 -0.049 0.000 0.646 323 G N 3.152 111.953 108.800 0.001 0.000 2.416 323 G HA2 -0.319 3.679 3.960 -0.009 0.000 0.301 323 G HA3 -0.319 3.646 3.960 0.007 0.000 0.301 323 G C -0.388 174.530 174.900 0.030 0.000 0.985 323 G CA 1.701 46.805 45.100 0.006 0.000 0.934 323 G HN 0.596 8.615 8.290 -0.026 0.255 0.513 324 T N -3.709 110.889 114.554 0.073 0.000 3.085 324 T HA -0.076 4.317 4.350 0.071 0.000 0.241 324 T C 0.479 175.264 174.700 0.141 0.000 0.988 324 T CA -0.076 62.092 62.100 0.114 0.000 1.117 324 T CB 2.321 71.279 68.868 0.151 0.000 0.978 324 T HN -0.777 7.490 8.240 0.087 0.025 0.454 325 S N -0.468 115.358 115.700 0.209 0.000 3.749 325 S HA -0.420 3.981 4.470 -0.116 0.000 0.348 325 S C 0.404 175.208 174.600 0.339 0.000 1.045 325 S CA 0.862 59.153 58.200 0.151 0.000 1.051 325 S CB -1.326 61.890 63.200 0.027 0.000 0.898 325 S HN 0.057 8.527 8.310 0.266 0.000 0.472 326 E N 2.306 122.761 120.200 0.425 0.000 2.004 326 E HA -0.210 4.215 4.350 0.125 0.000 0.194 326 E C 1.611 178.303 176.600 0.154 0.000 0.981 326 E CA 2.273 58.769 56.400 0.159 0.000 0.842 326 E CB 0.150 29.867 29.700 0.028 0.000 0.796 326 E HN -0.502 8.207 8.360 0.581 0.000 0.477 327 N N 0.462 119.211 118.700 0.081 0.000 3.111 327 N HA 0.004 4.786 4.740 0.070 0.000 0.302 327 N C 0.020 175.681 175.510 0.251 0.000 1.317 327 N CA -0.199 52.922 53.050 0.119 0.000 1.151 327 N CB -1.909 36.610 38.487 0.054 0.000 1.456 327 N HN -0.393 7.918 8.380 -0.116 0.000 0.547 328 D N -0.575 119.977 120.400 0.253 0.000 2.244 328 D HA -0.354 4.375 4.640 0.148 0.000 0.197 328 D C 0.848 177.177 176.300 0.050 0.000 1.006 328 D CA 3.268 57.357 54.000 0.149 0.000 0.888 328 D CB -0.641 40.210 40.800 0.085 0.000 0.912 328 D HN 0.025 8.418 8.370 0.235 0.118 0.452 329 D N -1.699 118.732 120.400 0.052 0.000 2.411 329 D HA -0.189 4.439 4.640 -0.019 0.000 0.226 329 D C 0.348 176.638 176.300 -0.016 0.000 0.988 329 D CA 1.674 55.676 54.000 0.004 0.000 0.938 329 D CB -0.745 40.060 40.800 0.009 0.000 0.883 329 D HN 0.293 8.674 8.370 0.072 0.031 0.525 330 Q N -5.474 114.346 119.800 0.034 0.000 2.288 330 Q HA 0.118 4.428 4.340 -0.049 0.000 0.256 330 Q C -0.193 175.745 176.000 -0.103 0.000 0.835 330 Q CA -0.319 55.497 55.803 0.021 0.000 0.958 330 Q CB 2.322 31.194 28.738 0.224 0.000 1.125 330 Q HN 0.152 8.242 8.270 0.108 0.245 0.513 331 L N 2.847 124.021 121.223 -0.082 0.000 2.921 331 L HA -0.272 4.041 4.340 -0.267 -0.134 0.299 331 L C -0.138 176.397 176.870 -0.559 0.000 1.120 331 L CA 0.166 54.834 54.840 -0.287 0.000 1.158 331 L CB -1.446 40.443 42.059 -0.283 0.000 1.518 331 L HN -0.679 7.452 8.230 0.063 0.137 0.433 332 L N 5.943 126.795 121.223 -0.618 0.000 2.489 332 L HA -0.146 3.717 4.340 -0.795 0.000 0.285 332 L C -0.441 176.034 176.870 -0.659 0.000 1.259 332 L CA 1.600 55.907 54.840 -0.888 0.000 0.828 332 L CB 0.677 41.743 42.059 -1.655 0.000 1.094 332 L HN -0.137 7.783 8.230 -0.517 0.000 0.524 333 F N -1.094 118.701 119.950 -0.258 0.000 2.426 333 F HA 0.228 4.774 4.527 0.031 0.000 0.348 333 F C 0.183 176.122 175.800 0.232 0.000 1.124 333 F CA -1.950 56.060 58.000 0.017 0.000 1.008 333 F CB 0.946 39.985 39.000 0.065 0.000 1.139 333 F HN -0.335 7.780 8.300 -0.309 0.000 0.452 334 C N 5.870 125.436 119.300 0.443 0.000 2.801 334 C HA -0.128 4.517 4.460 0.309 0.000 0.376 334 C C 0.098 175.154 174.990 0.110 0.000 1.323 334 C CA -0.431 58.734 59.018 0.244 0.000 2.170 334 C CB 1.391 29.147 27.740 0.027 0.000 2.650 334 C HN 0.424 8.789 8.230 0.383 0.095 0.736 335 D N -0.379 120.008 120.400 -0.022 0.000 2.525 335 D HA 0.272 4.889 4.640 -0.039 0.000 0.231 335 D C -0.925 175.304 176.300 -0.118 0.000 1.216 335 D CA 1.246 55.219 54.000 -0.045 0.000 0.813 335 D CB 2.242 43.050 40.800 0.013 0.000 1.108 335 D HN 0.247 8.554 8.370 -0.104 0.000 0.524 336 D N -1.009 119.297 120.400 -0.157 0.000 2.461 336 D HA 0.348 4.906 4.640 -0.135 0.000 0.266 336 D C 0.506 176.688 176.300 -0.197 0.000 1.085 336 D CA 1.234 55.141 54.000 -0.154 0.000 0.887 336 D CB 2.049 42.775 40.800 -0.123 0.000 1.309 336 D HN -0.486 7.786 8.370 -0.163 0.000 0.498 337 C N -5.248 113.926 119.300 -0.210 0.000 2.654 337 C HA 0.288 4.615 4.460 -0.222 0.000 0.288 337 C C -0.961 173.879 174.990 -0.249 0.000 1.578 337 C CA -0.463 58.430 59.018 -0.209 0.000 1.941 337 C CB 2.402 30.042 27.740 -0.168 0.000 1.856 337 C HN -0.086 8.032 8.230 -0.188 0.000 0.706 338 D N -7.363 112.954 120.400 -0.137 0.000 4.436 338 D HA -0.153 4.314 4.640 -0.288 0.000 0.098 338 D C -1.245 175.185 176.300 0.218 0.000 0.397 338 D CA -0.055 53.899 54.000 -0.076 0.000 0.574 338 D CB -1.256 39.555 40.800 0.019 0.000 1.642 338 D HN -0.098 8.225 8.370 -0.078 0.000 0.018 339 R N -0.909 119.701 120.500 0.183 0.000 2.893 339 R HA -0.053 4.485 4.340 0.330 0.000 0.279 339 R C -0.142 176.331 176.300 0.287 0.000 1.076 339 R CA 0.948 57.208 56.100 0.265 0.000 1.203 339 R CB 0.872 31.303 30.300 0.219 0.000 1.137 339 R HN -0.752 7.562 8.270 0.074 0.000 0.541 340 G N -2.900 106.123 108.800 0.371 0.000 2.741 340 G HA2 0.475 4.740 3.960 0.213 0.000 0.293 340 G HA3 0.475 4.567 3.960 0.220 0.000 0.293 340 G C -2.242 172.932 174.900 0.457 0.000 1.457 340 G CA 0.072 45.348 45.100 0.294 0.000 1.098 340 G HN 0.215 8.784 8.290 0.465 0.000 0.536 341 Y N 1.705 121.966 120.300 -0.064 0.000 2.406 341 Y HA 0.314 4.779 4.550 -0.141 0.000 0.340 341 Y C -1.293 174.441 175.900 -0.277 0.000 0.975 341 Y CA -4.375 53.661 58.100 -0.106 0.000 1.056 341 Y CB 3.128 41.673 38.460 0.141 0.000 1.210 341 Y HN -0.095 8.191 8.280 0.009 0.000 0.448 342 H N 4.322 123.318 119.070 -0.124 0.000 3.046 342 H HA -0.111 4.364 4.556 -0.273 -0.083 0.303 342 H C 1.078 176.216 175.328 -0.317 0.000 1.002 342 H CA 1.846 57.676 56.048 -0.364 0.000 1.460 342 H CB 0.387 29.630 29.762 -0.865 0.000 1.493 342 H HN 0.049 8.169 8.280 -0.267 0.000 0.559 343 M N 4.702 124.252 119.600 -0.084 0.000 2.192 343 M HA -0.461 3.950 4.480 -0.116 0.000 0.256 343 M C 0.290 176.634 176.300 0.074 0.000 1.076 343 M CA 4.319 59.596 55.300 -0.038 0.000 1.075 343 M CB 0.262 32.853 32.600 -0.015 0.000 1.368 343 M HN -0.388 7.733 8.290 -0.075 0.123 0.406 344 Y N -10.262 110.062 120.300 0.041 0.000 2.718 344 Y HA 0.201 4.766 4.550 0.024 0.000 0.322 344 Y C -1.193 174.741 175.900 0.056 0.000 1.122 344 Y CA -1.609 56.507 58.100 0.027 0.000 1.348 344 Y CB -2.503 35.946 38.460 -0.019 0.000 1.174 344 Y HN -0.509 7.688 8.280 -0.077 0.037 0.523 345 C N -2.478 116.750 119.300 -0.121 0.000 3.685 345 C HA 0.210 4.639 4.460 -0.051 0.000 0.513 345 C C -0.231 174.775 174.990 0.027 0.000 1.448 345 C CA 0.674 59.645 59.018 -0.079 0.000 2.275 345 C CB 2.114 29.775 27.740 -0.131 0.000 3.373 345 C HN 0.289 8.328 8.230 -0.062 0.154 0.627 346 L N -0.640 120.650 121.223 0.111 0.000 2.498 346 L HA -0.322 4.203 4.340 0.307 0.000 0.293 346 L C 1.260 178.200 176.870 0.116 0.000 1.271 346 L CA 1.104 56.071 54.840 0.211 0.000 0.831 346 L CB 0.042 42.269 42.059 0.281 0.000 1.091 346 L HN -0.653 7.634 8.230 0.095 0.000 0.535 347 N N -0.228 118.535 118.700 0.105 0.000 2.084 347 N HA -0.149 4.615 4.740 0.040 0.000 0.190 347 N C -1.107 174.427 175.510 0.040 0.000 1.030 347 N CA 2.333 55.412 53.050 0.049 0.000 0.849 347 N CB -0.365 38.140 38.487 0.030 0.000 1.012 347 N HN 0.338 8.809 8.380 0.152 0.000 0.423 348 P HA 0.499 4.939 4.420 0.032 0.000 0.195 348 P C -2.741 174.599 177.300 0.067 0.000 1.887 348 P CA -2.666 60.453 63.100 0.031 0.000 1.161 348 P CB -0.473 31.217 31.700 -0.016 0.000 1.759 349 P HA -0.214 4.391 4.420 0.110 -0.118 0.261 349 P C -0.593 176.757 177.300 0.082 0.000 1.158 349 P CA 0.077 63.233 63.100 0.094 0.000 0.758 349 P CB 0.489 32.246 31.700 0.095 0.000 0.763 350 V N 3.486 123.447 119.914 0.078 0.000 2.834 350 V HA -0.130 4.019 4.120 0.049 0.000 0.301 350 V C -0.044 176.074 176.094 0.040 0.000 1.066 350 V CA -0.302 62.023 62.300 0.043 0.000 1.052 350 V CB 1.080 32.889 31.823 -0.023 0.000 1.021 350 V HN 0.460 8.623 8.190 0.085 0.078 0.480 351 A N 4.825 127.658 122.820 0.022 0.000 2.026 351 A HA 0.153 4.488 4.320 0.024 0.000 0.201 351 A C -0.576 177.006 177.584 -0.004 0.000 1.318 351 A CA 0.866 52.912 52.037 0.014 0.000 0.857 351 A CB 0.728 19.735 19.000 0.012 0.000 0.939 351 A HN 0.295 8.456 8.150 0.018 0.000 0.476 352 E N -2.117 118.076 120.200 -0.012 0.000 2.308 352 E HA 0.241 4.573 4.350 -0.030 0.000 0.275 352 E C -2.898 173.677 176.600 -0.041 0.000 0.890 352 E CA -3.428 52.958 56.400 -0.024 0.000 0.754 352 E CB 1.217 30.910 29.700 -0.012 0.000 1.207 352 E HN -0.465 7.892 8.360 -0.005 0.000 0.426 353 P HA -0.040 4.282 4.420 -0.165 0.000 0.253 353 P C -2.165 175.114 177.300 -0.035 0.000 1.159 353 P CA -0.684 62.361 63.100 -0.090 0.000 0.779 353 P CB -0.542 31.114 31.700 -0.073 0.000 0.745 354 P HA -0.151 4.302 4.420 0.055 0.000 0.263 354 P C 0.575 177.908 177.300 0.055 0.000 1.162 354 P CA 0.288 63.423 63.100 0.059 0.000 0.758 354 P CB 0.342 32.142 31.700 0.168 0.000 0.773 355 E N 2.896 123.125 120.200 0.049 0.000 2.077 355 E HA -0.248 4.123 4.350 0.034 0.000 0.193 355 E C 1.128 177.759 176.600 0.052 0.000 0.989 355 E CA 1.556 57.981 56.400 0.042 0.000 0.800 355 E CB 0.130 29.850 29.700 0.034 0.000 0.746 355 E HN 0.311 8.699 8.360 0.047 0.000 0.452 356 G N -0.661 108.177 108.800 0.063 0.000 2.582 356 G HA2 0.152 4.143 3.960 0.052 0.000 0.232 356 G HA3 0.152 4.145 3.960 0.056 0.000 0.232 356 G C -1.255 173.697 174.900 0.088 0.000 1.458 356 G CA -0.882 44.256 45.100 0.063 0.000 1.062 356 G HN -0.546 7.784 8.290 0.066 0.000 0.566 357 S N 2.319 118.065 115.700 0.077 0.000 2.400 357 S HA -0.061 4.480 4.470 0.118 0.000 0.295 357 S C -1.046 173.623 174.600 0.115 0.000 1.113 357 S CA -0.197 58.059 58.200 0.093 0.000 1.064 357 S CB 0.185 63.416 63.200 0.052 0.000 0.990 357 S HN 0.077 8.421 8.310 0.056 0.000 0.502 358 W N 7.781 129.063 121.300 -0.030 0.000 2.137 358 W HA -0.160 4.457 4.660 -0.071 0.000 0.344 358 W C -1.257 175.210 176.519 -0.086 0.000 1.286 358 W CA 0.134 57.440 57.345 -0.065 0.000 1.240 358 W CB 1.019 30.436 29.460 -0.071 0.000 1.141 358 W HN -0.104 8.263 8.180 0.311 0.000 0.579 359 S N 5.473 120.561 115.700 -1.020 0.000 2.707 359 S HA 0.196 4.295 4.470 -0.619 0.000 0.303 359 S C -1.144 172.480 174.600 -1.628 0.000 1.132 359 S CA -1.217 56.409 58.200 -0.957 0.000 1.046 359 S CB 1.885 64.790 63.200 -0.491 0.000 1.004 359 S HN -0.067 7.358 8.310 -1.475 0.000 0.483 360 C N 3.770 122.208 119.300 -1.438 0.000 2.779 360 C HA 0.067 3.298 4.460 -2.048 0.000 0.334 360 C C 1.809 176.483 174.990 -0.528 0.000 1.406 360 C CA -1.070 57.136 59.018 -1.354 0.000 2.281 360 C CB 1.217 28.372 27.740 -0.974 0.000 2.437 360 C HN 0.769 8.432 8.230 -0.945 0.000 0.748 361 H N 1.877 120.980 119.070 0.055 0.000 2.363 361 H HA -0.274 4.349 4.556 0.111 0.000 0.301 361 H C 1.737 177.173 175.328 0.179 0.000 1.074 361 H CA 2.988 59.166 56.048 0.216 0.000 1.354 361 H CB -0.137 29.821 29.762 0.327 0.000 1.397 361 H HN 0.319 8.761 8.280 0.271 0.000 0.516 362 L N 0.423 121.572 121.223 -0.123 0.000 2.081 362 L HA -0.277 4.177 4.340 0.190 0.000 0.212 362 L C 1.832 178.711 176.870 0.015 0.000 1.080 362 L CA 3.139 57.978 54.840 -0.002 0.000 0.754 362 L CB -1.264 40.716 42.059 -0.131 0.000 0.893 362 L HN -0.176 7.737 8.230 -0.529 0.000 0.433 363 C N -1.713 117.553 119.300 -0.055 0.000 2.413 363 C HA -0.302 4.119 4.460 -0.065 0.000 0.276 363 C C 2.521 177.565 174.990 0.090 0.000 1.236 363 C CA 5.049 64.040 59.018 -0.046 0.000 1.735 363 C CB -1.944 25.703 27.740 -0.156 0.000 2.031 363 C HN -0.500 7.638 8.230 -0.140 0.008 0.474 364 W N -0.290 120.948 121.300 -0.103 0.000 2.381 364 W HA -0.319 4.290 4.660 -0.085 0.000 0.301 364 W C 1.767 178.272 176.519 -0.024 0.000 1.205 364 W CA 2.733 60.040 57.345 -0.064 0.000 1.285 364 W CB -0.200 29.234 29.460 -0.044 0.000 1.133 364 W HN -0.518 7.698 8.180 0.222 0.097 0.521 365 E N -0.234 120.078 120.200 0.187 0.000 2.204 365 E HA -0.319 4.029 4.350 -0.004 0.000 0.194 365 E C 2.633 179.231 176.600 -0.003 0.000 0.989 365 E CA 3.019 59.460 56.400 0.067 0.000 0.824 365 E CB -0.192 29.589 29.700 0.134 0.000 0.756 365 E HN 0.325 8.850 8.360 0.276 0.000 0.477 366 L N 0.149 121.377 121.223 0.007 0.000 2.240 366 L HA -0.119 4.201 4.340 -0.033 0.000 0.211 366 L C 1.543 178.381 176.870 -0.054 0.000 1.106 366 L CA 2.422 57.245 54.840 -0.029 0.000 0.793 366 L CB -0.603 41.435 42.059 -0.035 0.000 0.927 366 L HN 0.066 8.209 8.230 0.047 0.115 0.446 367 L N -1.771 119.414 121.223 -0.063 0.000 2.046 367 L HA -0.413 3.886 4.340 -0.068 0.000 0.208 367 L C 1.341 178.125 176.870 -0.144 0.000 1.077 367 L CA 3.008 57.788 54.840 -0.099 0.000 0.747 367 L CB -0.312 41.676 42.059 -0.119 0.000 0.896 367 L HN -0.182 7.864 8.230 -0.032 0.165 0.432 368 K N -3.278 117.011 120.400 -0.185 0.000 2.067 368 K HA -0.166 4.043 4.320 -0.186 0.000 0.203 368 K C 2.381 178.914 176.600 -0.112 0.000 1.048 368 K CA 2.859 59.038 56.287 -0.180 0.000 0.954 368 K CB 0.011 32.376 32.500 -0.226 0.000 0.737 368 K HN -0.652 7.483 8.250 -0.192 0.000 0.444 369 E N -1.737 118.410 120.200 -0.088 0.000 2.331 369 E HA -0.298 4.017 4.350 -0.059 0.000 0.199 369 E C 1.306 177.873 176.600 -0.056 0.000 1.008 369 E CA 1.834 58.197 56.400 -0.061 0.000 0.843 369 E CB -0.823 28.849 29.700 -0.046 0.000 0.761 369 E HN -0.382 7.924 8.360 -0.090 0.000 0.507 370 K N -2.887 117.475 120.400 -0.063 0.000 2.074 370 K HA -0.222 4.069 4.320 -0.048 0.000 0.209 370 K C 0.309 176.880 176.600 -0.049 0.000 1.048 370 K CA 1.380 57.635 56.287 -0.054 0.000 0.926 370 K CB 0.081 32.547 32.500 -0.057 0.000 0.713 370 K HN -0.514 7.524 8.250 -0.074 0.167 0.444 371 A N -2.753 120.034 122.820 -0.055 0.000 2.485 371 A HA 0.266 4.562 4.320 -0.040 0.000 0.292 371 A C -1.628 175.927 177.584 -0.049 0.000 1.147 371 A CA -0.823 51.185 52.037 -0.048 0.000 0.750 371 A CB 2.347 21.319 19.000 -0.047 0.000 1.331 371 A HN -0.392 7.709 8.150 -0.066 0.010 0.419 372 S N 0.000 115.676 115.700 -0.041 0.000 2.498 372 S HA 0.000 4.450 4.470 -0.033 0.000 0.327 372 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 372 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 372 S HN 0.000 8.288 8.310 -0.036 0.000 0.517