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 1r36_12_A DATA FIRST_RESID 301 DATA SEQUENCE KGTFKDYVRD RADLNKDKPV IPAAALAGYT GSGPIQLWQF LLELLTDKSC DATA SEQUENCE QSFISWTGDG WEFKLSDPDE VARRWGKRKN KPKMNYEKLS RGLRYYYDKN DATA SEQUENCE IIHKTAGKRY VYRFVSDLQS LLGYTPEELH AMLDVKPDAD 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 301 K HA 0.000 4.315 4.320 -0.008 0.000 0.191 301 K C 0.000 176.584 176.600 -0.027 0.000 0.988 301 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 301 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 302 G N 1.147 109.957 108.800 0.017 0.000 3.993 302 G HA2 0.322 4.487 3.960 0.029 0.000 0.294 302 G HA3 0.322 4.321 3.960 0.064 0.000 0.294 302 G C -0.431 174.539 174.900 0.116 0.000 1.043 302 G CA -0.621 44.511 45.100 0.053 0.000 0.839 302 G HN 0.290 8.599 8.290 0.031 0.000 0.516 303 T N -2.917 111.687 114.554 0.084 0.000 2.914 303 T HA 0.030 4.550 4.350 0.283 0.000 0.313 303 T C 0.502 175.201 174.700 -0.002 0.000 1.137 303 T CA -1.902 60.276 62.100 0.130 0.000 0.946 303 T CB 2.108 71.043 68.868 0.112 0.000 1.558 303 T HN -1.064 7.108 8.240 0.028 0.084 0.565 304 F N 1.280 120.959 119.950 -0.451 0.000 2.449 304 F HA -0.310 3.765 4.527 -0.753 0.000 0.299 304 F C 1.480 177.222 175.800 -0.097 0.000 1.092 304 F CA 1.856 59.527 58.000 -0.547 0.000 1.446 304 F CB -0.236 38.401 39.000 -0.606 0.000 1.084 304 F HN 0.548 8.794 8.300 -0.090 0.000 0.567 305 K N 0.548 120.859 120.400 -0.150 0.000 1.978 305 K HA -0.399 3.405 4.320 -0.860 0.000 0.214 305 K C 1.521 177.904 176.600 -0.363 0.000 1.049 305 K CA 3.728 59.671 56.287 -0.574 0.000 0.939 305 K CB -0.514 31.557 32.500 -0.715 0.000 0.721 305 K HN -0.340 7.781 8.250 -0.086 0.078 0.441 306 D N -3.369 116.906 120.400 -0.208 0.000 2.348 306 D HA -0.097 4.454 4.640 -0.147 0.000 0.211 306 D C 1.578 177.835 176.300 -0.073 0.000 0.998 306 D CA 1.591 55.516 54.000 -0.125 0.000 0.873 306 D CB -0.646 40.106 40.800 -0.081 0.000 0.925 306 D HN -0.574 7.699 8.370 -0.161 0.000 0.524 307 Y N 2.076 122.255 120.300 -0.202 0.000 2.114 307 Y HA -0.402 4.109 4.550 -0.065 0.000 0.284 307 Y C 1.960 177.695 175.900 -0.276 0.000 1.143 307 Y CA 4.502 62.494 58.100 -0.180 0.000 1.135 307 Y CB 0.304 38.653 38.460 -0.184 0.000 0.980 307 Y HN -0.459 7.688 8.280 0.006 0.137 0.499 308 V N -1.576 118.131 119.914 -0.346 0.000 2.427 308 V HA -0.375 3.616 4.120 -0.331 -0.070 0.248 308 V C 1.558 177.543 176.094 -0.182 0.000 1.051 308 V CA 3.631 65.716 62.300 -0.358 0.000 1.048 308 V CB -0.430 31.104 31.823 -0.482 0.000 0.666 308 V HN -0.118 7.701 8.190 -0.441 0.106 0.456 309 R N -1.657 118.763 120.500 -0.133 0.000 2.105 309 R HA -0.222 4.088 4.340 -0.050 0.000 0.239 309 R C 1.053 177.298 176.300 -0.093 0.000 1.135 309 R CA 2.034 58.084 56.100 -0.083 0.000 0.967 309 R CB -0.542 29.709 30.300 -0.081 0.000 0.861 309 R HN -0.631 7.484 8.270 -0.148 0.067 0.442 310 D N -3.743 116.581 120.400 -0.126 0.000 2.305 310 D HA -0.062 4.524 4.640 -0.089 0.000 0.206 310 D C 0.572 176.792 176.300 -0.135 0.000 0.974 310 D CA 1.758 55.685 54.000 -0.121 0.000 0.871 310 D CB 0.490 41.210 40.800 -0.133 0.000 0.947 310 D HN -0.428 7.838 8.370 -0.152 0.012 0.516 311 R N -2.384 118.012 120.500 -0.174 0.000 2.081 311 R HA 0.032 4.317 4.340 -0.127 -0.021 0.158 311 R C 0.074 176.312 176.300 -0.102 0.000 1.886 311 R CA 0.183 56.187 56.100 -0.159 0.000 1.479 311 R CB 1.087 31.232 30.300 -0.257 0.000 1.254 311 R HN -0.986 6.993 8.270 -0.193 0.175 0.475 312 A N -0.851 121.903 122.820 -0.110 0.000 2.872 312 A HA -0.324 3.947 4.320 -0.081 0.000 0.273 312 A C -1.718 175.860 177.584 -0.011 0.000 1.442 312 A CA 1.197 53.194 52.037 -0.066 0.000 0.801 312 A CB -1.584 17.378 19.000 -0.063 0.000 1.031 312 A HN 0.399 8.453 8.150 -0.159 0.000 0.582 313 D N -6.774 113.632 120.400 0.010 0.000 2.822 313 D HA 0.032 4.694 4.640 0.037 0.000 0.327 313 D C -0.514 175.829 176.300 0.071 0.000 1.577 313 D CA -0.980 53.040 54.000 0.033 0.000 0.785 313 D CB 0.696 41.501 40.800 0.008 0.000 1.199 313 D HN -0.307 8.041 8.370 -0.000 0.022 0.443 314 L N -0.801 120.500 121.223 0.130 0.000 1.938 314 L HA -0.208 4.234 4.340 0.171 0.000 0.212 314 L C 0.303 177.260 176.870 0.145 0.000 1.085 314 L CA 2.045 56.998 54.840 0.189 0.000 0.760 314 L CB -0.933 41.329 42.059 0.339 0.000 0.888 314 L HN -0.217 8.098 8.230 0.142 0.000 0.433 315 N N -4.231 114.557 118.700 0.147 0.000 2.765 315 N HA -0.007 4.791 4.740 0.096 0.000 0.256 315 N C -0.390 175.182 175.510 0.104 0.000 0.985 315 N CA 0.601 53.719 53.050 0.113 0.000 0.980 315 N CB 0.849 39.402 38.487 0.111 0.000 1.701 315 N HN -0.149 8.336 8.380 0.174 0.000 0.683 316 K N 0.801 121.270 120.400 0.116 0.000 2.675 316 K HA 0.202 4.579 4.320 0.094 0.000 0.213 316 K C -1.396 175.254 176.600 0.084 0.000 1.074 316 K CA -1.243 55.104 56.287 0.101 0.000 1.172 316 K CB 0.048 32.612 32.500 0.108 0.000 0.927 316 K HN 0.056 8.476 8.250 0.136 -0.088 0.471 317 D N -1.970 118.482 120.400 0.087 0.000 2.501 317 D HA -0.217 4.472 4.640 0.082 0.000 0.268 317 D C -0.543 175.780 176.300 0.039 0.000 1.361 317 D CA 1.097 55.138 54.000 0.068 0.000 1.258 317 D CB -1.645 39.192 40.800 0.061 0.000 1.136 317 D HN 0.101 8.418 8.370 0.092 0.109 0.528 318 K N 2.610 123.027 120.400 0.027 0.000 2.509 318 K HA 0.279 4.604 4.320 0.009 0.000 0.205 318 K C -2.123 174.471 176.600 -0.009 0.000 1.336 318 K CA 0.338 56.629 56.287 0.006 0.000 0.912 318 K CB 0.954 33.454 32.500 -0.001 0.000 1.568 318 K HN 0.124 8.363 8.250 0.035 0.032 0.475 319 P HA 0.183 4.581 4.420 -0.037 0.000 0.314 319 P C -0.749 176.531 177.300 -0.033 0.000 1.306 319 P CA -1.340 61.742 63.100 -0.031 0.000 0.782 319 P CB 1.316 32.988 31.700 -0.047 0.000 1.337 320 V N -2.703 117.173 119.914 -0.064 0.000 2.287 320 V HA -0.291 3.764 4.120 -0.108 0.000 0.248 320 V C 0.050 176.092 176.094 -0.086 0.000 1.053 320 V CA 2.988 65.209 62.300 -0.131 0.000 1.027 320 V CB 0.700 32.349 31.823 -0.291 0.000 0.646 320 V HN 0.075 8.109 8.190 -0.061 0.120 0.447 321 I N -2.627 117.954 120.570 0.018 0.000 2.621 321 I HA 0.328 4.744 4.170 0.411 0.000 0.276 321 I C -2.676 173.562 176.117 0.202 0.000 1.118 321 I CA -4.392 57.051 61.300 0.239 0.000 1.159 321 I CB -1.359 36.788 38.000 0.244 0.000 1.357 321 I HN -0.043 8.165 8.210 -0.005 0.000 0.513 322 P HA 0.010 4.454 4.420 0.041 0.000 0.268 322 P C -0.248 177.111 177.300 0.098 0.000 1.205 322 P CA -0.157 63.021 63.100 0.130 0.000 0.771 322 P CB 0.325 32.119 31.700 0.157 0.000 0.858 323 A N 5.439 128.275 122.820 0.027 0.000 1.851 323 A HA -0.263 4.236 4.320 -0.029 -0.197 0.216 323 A C 1.585 179.202 177.584 0.056 0.000 1.195 323 A CA 3.339 55.400 52.037 0.039 0.000 0.622 323 A CB -0.196 18.900 19.000 0.160 0.000 0.831 323 A HN 0.034 8.454 8.150 -0.005 -0.273 0.444 324 A N -3.221 119.663 122.820 0.106 0.000 2.119 324 A HA -0.259 4.098 4.320 0.061 0.000 0.216 324 A C 0.967 178.589 177.584 0.063 0.000 1.152 324 A CA 1.993 54.081 52.037 0.084 0.000 0.708 324 A CB -0.942 18.124 19.000 0.110 0.000 0.805 324 A HN 0.433 8.661 8.150 0.131 0.000 0.460 325 A N -0.929 121.957 122.820 0.109 0.000 1.873 325 A HA -0.349 4.119 4.320 0.246 0.000 0.215 325 A C 1.330 178.869 177.584 -0.076 0.000 1.186 325 A CA 2.948 55.123 52.037 0.230 0.000 0.616 325 A CB -0.643 18.655 19.000 0.497 0.000 0.823 325 A HN -0.150 7.907 8.150 0.119 0.165 0.442 326 L N -1.812 119.135 121.223 -0.460 0.000 2.179 326 L HA -0.179 3.160 4.340 -1.670 0.000 0.208 326 L C 1.670 178.285 176.870 -0.425 0.000 1.096 326 L CA 1.944 56.212 54.840 -0.954 0.000 0.779 326 L CB -0.535 41.008 42.059 -0.860 0.000 0.922 326 L HN -0.060 8.045 8.230 -0.210 0.000 0.443 327 A N -0.332 122.329 122.820 -0.265 0.000 1.908 327 A HA -0.146 4.219 4.320 -0.225 -0.180 0.218 327 A C 2.353 179.878 177.584 -0.097 0.000 1.181 327 A CA 3.158 55.095 52.037 -0.167 0.000 0.627 327 A CB -0.767 18.191 19.000 -0.070 0.000 0.818 327 A HN -0.152 7.861 8.150 -0.228 0.000 0.445 328 G N -3.147 105.625 108.800 -0.047 0.000 2.430 328 G HA2 -0.200 3.756 3.960 -0.005 0.000 0.216 328 G HA3 -0.200 3.792 3.960 0.055 0.000 0.216 328 G C 0.255 175.147 174.900 -0.013 0.000 1.146 328 G CA 0.731 45.832 45.100 0.003 0.000 0.793 328 G HN -0.062 8.093 8.290 -0.038 0.112 0.537 329 Y N 1.230 121.399 120.300 -0.217 0.000 2.145 329 Y HA -0.239 4.162 4.550 -0.248 0.000 0.286 329 Y C 1.361 177.108 175.900 -0.255 0.000 1.145 329 Y CA 2.528 60.437 58.100 -0.318 0.000 1.148 329 Y CB 0.545 38.630 38.460 -0.624 0.000 0.981 329 Y HN -0.603 7.558 8.280 -0.048 0.090 0.507 330 T N -6.351 108.063 114.554 -0.233 0.000 3.051 330 T HA -0.039 4.091 4.350 -0.365 0.000 0.255 330 T C 1.161 175.774 174.700 -0.145 0.000 1.085 330 T CA 0.874 62.839 62.100 -0.225 0.000 1.109 330 T CB 1.840 70.651 68.868 -0.096 0.000 0.921 330 T HN -0.064 7.982 8.240 -0.149 0.104 0.488 331 G N 3.263 111.995 108.800 -0.113 0.000 2.341 331 G HA2 -0.225 3.740 3.960 -0.050 0.000 0.278 331 G HA3 -0.225 3.699 3.960 -0.060 0.000 0.278 331 G C 0.449 175.332 174.900 -0.028 0.000 1.111 331 G CA 0.211 45.274 45.100 -0.062 0.000 0.982 331 G HN -0.377 7.715 8.290 -0.123 0.124 0.502 332 S N -0.705 114.972 115.700 -0.037 0.000 2.593 332 S HA -0.035 4.463 4.470 0.047 0.000 0.217 332 S C 0.475 175.089 174.600 0.024 0.000 0.966 332 S CA 0.346 58.549 58.200 0.004 0.000 0.914 332 S CB 0.414 63.579 63.200 -0.057 0.000 0.776 332 S HN -0.030 8.133 8.310 -0.074 0.103 0.523 333 G N 2.009 110.814 108.800 0.008 0.000 2.496 333 G HA2 -0.284 3.679 3.960 0.005 0.000 0.243 333 G HA3 -0.284 3.685 3.960 0.014 0.000 0.243 333 G C -2.551 172.357 174.900 0.014 0.000 1.176 333 G CA -0.478 44.628 45.100 0.011 0.000 0.940 333 G HN -0.468 7.728 8.290 -0.006 0.090 0.573 334 P HA 0.113 4.536 4.420 0.004 0.000 0.241 334 P C -1.152 176.180 177.300 0.054 0.000 1.760 334 P CA -0.296 62.803 63.100 -0.001 0.000 1.081 334 P CB -1.961 29.704 31.700 -0.058 0.000 1.975 335 I N -2.386 118.243 120.570 0.099 0.000 9.182 335 I HA -0.589 3.633 4.170 0.086 0.000 0.126 335 I C -1.935 174.356 176.117 0.290 0.000 1.859 335 I CA 1.262 62.677 61.300 0.192 0.000 2.053 335 I CB -0.453 37.766 38.000 0.366 0.000 3.954 335 I HN 0.244 8.437 8.210 0.056 0.051 0.174 336 Q N 0.499 120.313 119.800 0.024 0.000 2.337 336 Q HA 0.357 4.849 4.340 0.253 0.000 0.270 336 Q C 0.405 175.940 176.000 -0.774 0.000 1.043 336 Q CA -1.387 54.291 55.803 -0.208 0.000 0.794 336 Q CB 2.541 30.960 28.738 -0.532 0.000 1.281 336 Q HN 0.065 8.266 8.270 -0.115 0.000 0.446 337 L N 7.255 127.749 121.223 -1.214 0.000 1.991 337 L HA -0.403 2.554 4.340 -2.305 0.000 0.221 337 L C 0.484 176.964 176.870 -0.650 0.000 1.079 337 L CA 4.536 58.478 54.840 -1.497 0.000 0.778 337 L CB -0.116 41.309 42.059 -1.057 0.000 0.893 337 L HN -0.026 7.818 8.230 -0.644 0.000 0.437 338 W N -7.787 113.152 121.300 -0.602 0.000 2.421 338 W HA -0.292 4.333 4.660 -0.058 0.000 0.270 338 W C 2.103 178.508 176.519 -0.190 0.000 1.233 338 W CA 2.265 59.477 57.345 -0.222 0.000 1.226 338 W CB -1.948 27.453 29.460 -0.098 0.000 1.121 338 W HN 0.127 7.870 8.180 -0.729 0.000 0.579 339 Q N 0.216 119.655 119.800 -0.601 0.000 2.250 339 Q HA -0.205 3.942 4.340 -0.321 0.000 0.200 339 Q C 2.784 178.665 176.000 -0.198 0.000 0.941 339 Q CA 2.303 57.837 55.803 -0.450 0.000 0.872 339 Q CB 0.072 28.412 28.738 -0.663 0.000 0.965 339 Q HN -0.153 7.372 8.270 -0.975 0.160 0.480 340 F N 3.291 123.041 119.950 -0.333 0.000 2.163 340 F HA -0.287 4.197 4.527 -0.072 0.000 0.297 340 F C 0.741 176.461 175.800 -0.134 0.000 1.094 340 F CA 3.589 61.490 58.000 -0.165 0.000 1.290 340 F CB 0.473 39.388 39.000 -0.142 0.000 1.017 340 F HN 0.238 8.194 8.300 -0.246 0.196 0.483 341 L N -1.963 119.204 121.223 -0.093 0.000 2.046 341 L HA -0.486 3.739 4.340 -0.191 0.000 0.208 341 L C 1.995 178.677 176.870 -0.313 0.000 1.077 341 L CA 3.291 58.001 54.840 -0.217 0.000 0.747 341 L CB -0.521 41.383 42.059 -0.258 0.000 0.896 341 L HN 0.802 8.879 8.230 -0.060 0.117 0.432 342 L N -2.491 118.628 121.223 -0.174 0.000 2.043 342 L HA -0.523 3.817 4.340 -0.000 0.000 0.212 342 L C 2.270 179.083 176.870 -0.094 0.000 1.075 342 L CA 3.222 58.027 54.840 -0.059 0.000 0.752 342 L CB -0.692 41.382 42.059 0.025 0.000 0.891 342 L HN -0.277 7.772 8.230 -0.116 0.111 0.432 343 E N 0.371 120.467 120.200 -0.173 0.000 2.021 343 E HA -0.366 4.066 4.350 -0.091 -0.136 0.200 343 E C 2.323 178.780 176.600 -0.239 0.000 1.015 343 E CA 2.998 59.283 56.400 -0.191 0.000 0.824 343 E CB -0.163 29.360 29.700 -0.294 0.000 0.762 343 E HN -0.512 7.634 8.360 -0.201 0.093 0.454 344 L N -2.502 118.501 121.223 -0.367 0.000 2.131 344 L HA -0.334 3.786 4.340 -0.366 0.000 0.210 344 L C 2.745 179.396 176.870 -0.365 0.000 1.092 344 L CA 2.598 57.198 54.840 -0.401 0.000 0.759 344 L CB -0.245 41.530 42.059 -0.473 0.000 0.903 344 L HN -0.558 7.398 8.230 -0.456 0.000 0.435 345 L N -2.757 118.257 121.223 -0.348 0.000 2.095 345 L HA -0.123 4.079 4.340 -0.449 -0.132 0.204 345 L C 2.029 178.897 176.870 -0.003 0.000 1.080 345 L CA 2.430 57.053 54.840 -0.363 0.000 0.759 345 L CB 0.700 42.319 42.059 -0.733 0.000 0.914 345 L HN 0.125 8.036 8.230 -0.341 0.115 0.439 346 T N -7.036 107.553 114.554 0.058 0.000 3.148 346 T HA -0.166 4.293 4.350 0.181 0.000 0.253 346 T C -0.234 174.460 174.700 -0.010 0.000 1.134 346 T CA 0.746 62.897 62.100 0.084 0.000 1.051 346 T CB 0.251 69.140 68.868 0.035 0.000 0.959 346 T HN 0.055 8.169 8.240 -0.014 0.118 0.525 347 D N 0.489 120.853 120.400 -0.058 0.000 2.217 347 D HA 0.195 4.806 4.640 -0.049 0.000 0.243 347 D C -0.250 176.003 176.300 -0.078 0.000 1.054 347 D CA -1.271 52.685 54.000 -0.072 0.000 0.838 347 D CB 2.981 43.721 40.800 -0.101 0.000 1.162 347 D HN -0.522 7.603 8.370 -0.096 0.187 0.472 348 K N 4.249 124.620 120.400 -0.049 0.000 2.186 348 K HA -0.109 4.287 4.320 -0.032 -0.095 0.202 348 K C 0.085 176.651 176.600 -0.056 0.000 1.052 348 K CA 2.235 58.499 56.287 -0.039 0.000 0.965 348 K CB 0.059 32.550 32.500 -0.016 0.000 0.746 348 K HN 0.352 8.579 8.250 -0.039 0.000 0.457 349 S N -2.725 112.944 115.700 -0.053 0.000 2.377 349 S HA -0.161 4.292 4.470 -0.029 0.000 0.223 349 S C 1.188 175.738 174.600 -0.083 0.000 1.030 349 S CA 2.161 60.336 58.200 -0.042 0.000 0.970 349 S CB -0.118 63.074 63.200 -0.013 0.000 0.830 349 S HN -0.687 7.679 8.310 -0.047 -0.084 0.473 350 C N 1.918 121.132 119.300 -0.142 0.000 2.500 350 C HA -0.104 4.211 4.460 -0.242 0.000 0.273 350 C C 1.345 175.996 174.990 -0.565 0.000 1.428 350 C CA 3.135 61.967 59.018 -0.311 0.000 1.766 350 C CB -0.200 27.390 27.740 -0.249 0.000 1.817 350 C HN 0.505 9.107 8.230 -0.115 -0.441 0.543 351 Q N 0.858 120.456 119.800 -0.338 0.000 2.437 351 Q HA -0.194 4.118 4.340 -0.404 -0.215 0.210 351 Q C 1.232 177.032 176.000 -0.333 0.000 0.972 351 Q CA 2.229 57.836 55.803 -0.327 0.000 0.903 351 Q CB -0.891 27.750 28.738 -0.161 0.000 0.967 351 Q HN -0.172 7.788 8.270 -0.217 0.179 0.486 352 S N 3.078 118.593 115.700 -0.309 0.000 2.377 352 S HA -0.389 4.037 4.470 -0.073 0.000 0.224 352 S C 1.425 175.970 174.600 -0.091 0.000 1.042 352 S CA 4.281 62.399 58.200 -0.136 0.000 1.086 352 S CB -0.009 63.195 63.200 0.006 0.000 0.995 352 S HN -0.602 7.430 8.310 -0.314 0.089 0.428 353 F N -6.238 113.700 119.950 -0.020 0.000 2.731 353 F HA 0.165 4.681 4.527 -0.019 0.000 0.304 353 F C -1.190 174.604 175.800 -0.010 0.000 1.133 353 F CA -1.227 56.765 58.000 -0.012 0.000 1.380 353 F CB -0.850 38.154 39.000 0.007 0.000 1.079 353 F HN -0.637 7.132 8.300 -0.885 0.000 0.550 354 I N 1.625 122.074 120.570 -0.202 0.000 2.605 354 I HA 0.366 4.675 4.170 -0.017 -0.150 0.268 354 I C -2.735 173.236 176.117 -0.244 0.000 1.265 354 I CA -0.211 61.007 61.300 -0.138 0.000 1.049 354 I CB 1.144 39.070 38.000 -0.124 0.000 1.329 354 I HN -0.469 7.320 8.210 -0.339 0.218 0.494 355 S N 5.851 121.456 115.700 -0.157 0.000 2.549 355 S HA 0.509 4.833 4.470 -0.243 0.000 0.297 355 S C 0.200 174.732 174.600 -0.114 0.000 1.115 355 S CA -1.910 56.197 58.200 -0.157 0.000 1.059 355 S CB 2.380 65.546 63.200 -0.056 0.000 1.046 355 S HN -0.190 8.064 8.310 -0.093 0.000 0.506 356 W N 1.159 122.433 121.300 -0.043 0.000 2.079 356 W HA -0.029 4.777 4.660 -0.015 -0.155 0.354 356 W C 1.907 178.381 176.519 -0.075 0.000 1.302 356 W CA 0.764 58.039 57.345 -0.117 0.000 1.281 356 W CB 0.919 30.111 29.460 -0.447 0.000 1.165 356 W HN 0.604 8.747 8.180 -0.061 0.000 0.603 357 T N -4.649 110.033 114.554 0.212 0.000 3.065 357 T HA -0.041 4.361 4.350 0.086 0.000 0.252 357 T C 0.693 175.460 174.700 0.110 0.000 1.099 357 T CA 0.504 62.674 62.100 0.117 0.000 1.063 357 T CB 0.399 69.318 68.868 0.085 0.000 0.948 357 T HN 0.162 8.566 8.240 0.272 0.000 0.506 358 G N 1.899 110.783 108.800 0.141 0.000 2.906 358 G HA2 -0.278 3.758 3.960 0.126 0.000 0.196 358 G HA3 -0.278 3.732 3.960 0.084 0.000 0.196 358 G C -2.585 172.411 174.900 0.160 0.000 2.215 358 G CA 0.010 45.184 45.100 0.124 0.000 1.518 358 G HN 0.068 8.412 8.290 0.161 0.043 0.495 359 D N 2.502 122.965 120.400 0.104 0.000 2.481 359 D HA 0.102 4.728 4.640 -0.024 0.000 0.244 359 D C -0.074 176.257 176.300 0.052 0.000 1.057 359 D CA -0.955 53.066 54.000 0.035 0.000 0.848 359 D CB 1.252 42.050 40.800 -0.004 0.000 1.388 359 D HN -0.335 8.090 8.370 0.091 0.000 0.475 360 G N 2.158 110.932 108.800 -0.044 0.000 2.829 360 G HA2 -0.264 3.648 3.960 -0.080 0.000 0.628 360 G HA3 -0.264 3.753 3.960 0.096 0.000 0.628 360 G C -0.981 173.987 174.900 0.113 0.000 1.412 360 G CA -0.575 44.530 45.100 0.008 0.000 0.864 360 G HN 0.032 8.219 8.290 -0.172 0.000 0.544 361 W N 1.380 122.847 121.300 0.279 0.000 2.422 361 W HA -0.014 4.897 4.660 0.419 0.000 0.349 361 W C -1.560 175.281 176.519 0.537 0.000 1.062 361 W CA -0.541 57.084 57.345 0.468 0.000 1.497 361 W CB -0.337 29.432 29.460 0.515 0.000 1.407 361 W HN 0.351 8.814 8.180 0.472 0.000 0.393 362 E N 4.578 125.233 120.200 0.759 0.000 2.335 362 E HA 0.532 5.250 4.350 0.392 -0.133 0.280 362 E C -2.077 174.865 176.600 0.569 0.000 0.918 362 E CA -0.712 55.986 56.400 0.496 0.000 0.765 362 E CB 3.806 33.651 29.700 0.242 0.000 1.218 362 E HN -0.248 8.540 8.360 0.713 0.000 0.425 363 F N 0.335 120.324 119.950 0.066 0.000 2.664 363 F HA 0.790 5.373 4.527 -0.090 -0.111 0.317 363 F C -2.941 172.727 175.800 -0.220 0.000 1.108 363 F CA -2.311 55.587 58.000 -0.170 0.000 0.957 363 F CB 4.192 42.843 39.000 -0.580 0.000 1.365 363 F HN 0.762 8.865 8.300 -0.328 0.000 0.475 364 K N 1.346 121.654 120.400 -0.153 0.000 2.565 364 K HA 0.421 4.609 4.320 -0.499 -0.168 0.249 364 K C -2.145 174.395 176.600 -0.100 0.000 0.958 364 K CA -1.282 54.856 56.287 -0.249 0.000 0.806 364 K CB 4.018 36.421 32.500 -0.163 0.000 1.194 364 K HN 0.725 8.857 8.250 -0.011 0.113 0.434 365 L N 5.966 127.123 121.223 -0.110 0.000 2.380 365 L HA 0.094 4.591 4.340 0.091 -0.102 0.273 365 L C -0.630 176.238 176.870 -0.003 0.000 1.138 365 L CA 0.290 55.151 54.840 0.035 0.000 0.832 365 L CB -0.014 42.122 42.059 0.128 0.000 1.124 365 L HN -0.072 7.983 8.230 -0.291 0.000 0.454 366 S N 0.380 116.113 115.700 0.056 0.000 2.441 366 S HA -0.015 4.447 4.470 -0.013 0.000 0.224 366 S C -0.723 173.872 174.600 -0.008 0.000 1.043 366 S CA 2.336 60.552 58.200 0.026 0.000 0.948 366 S CB 1.395 64.637 63.200 0.069 0.000 0.810 366 S HN 0.549 8.786 8.310 0.141 0.158 0.504 367 D N 0.030 120.452 120.400 0.037 0.000 2.432 367 D HA 0.496 5.072 4.640 -0.108 0.000 0.265 367 D C -1.940 174.340 176.300 -0.032 0.000 1.160 367 D CA -3.293 50.683 54.000 -0.041 0.000 0.911 367 D CB 0.911 41.686 40.800 -0.041 0.000 1.052 367 D HN -0.683 7.777 8.370 0.149 0.000 0.508 368 P HA 0.014 4.512 4.420 0.129 0.000 0.222 368 P C 0.868 178.215 177.300 0.078 0.000 1.153 368 P CA 1.428 64.503 63.100 -0.041 0.000 0.798 368 P CB 0.624 32.107 31.700 -0.361 0.000 0.796 369 D N -0.927 119.461 120.400 -0.020 0.000 2.117 369 D HA -0.263 4.480 4.640 0.171 0.000 0.198 369 D C 1.966 178.305 176.300 0.065 0.000 0.982 369 D CA 4.175 58.217 54.000 0.070 0.000 0.828 369 D CB -0.417 40.397 40.800 0.024 0.000 0.967 369 D HN -0.022 8.241 8.370 -0.154 0.014 0.464 370 E N 1.489 121.693 120.200 0.008 0.000 2.058 370 E HA -0.338 3.993 4.350 -0.032 0.000 0.194 370 E C 2.314 178.936 176.600 0.037 0.000 0.997 370 E CA 2.871 59.253 56.400 -0.031 0.000 0.801 370 E CB -0.599 29.020 29.700 -0.134 0.000 0.746 370 E HN -0.389 8.243 8.360 -0.027 -0.288 0.450 371 V N -0.102 119.892 119.914 0.133 0.000 2.407 371 V HA -0.491 3.836 4.120 0.345 0.000 0.248 371 V C 1.841 178.138 176.094 0.338 0.000 1.055 371 V CA 4.391 66.877 62.300 0.309 0.000 1.049 371 V CB -0.578 31.487 31.823 0.404 0.000 0.662 371 V HN 0.281 8.364 8.190 0.113 0.175 0.455 372 A N 0.316 123.308 122.820 0.287 0.000 1.865 372 A HA -0.446 4.090 4.320 0.360 0.000 0.217 372 A C 1.673 179.379 177.584 0.204 0.000 1.191 372 A CA 3.477 55.683 52.037 0.282 0.000 0.623 372 A CB -0.647 18.498 19.000 0.243 0.000 0.826 372 A HN 0.282 8.398 8.150 0.257 0.188 0.444 373 R N -2.084 118.490 120.500 0.124 0.000 2.113 373 R HA -0.498 3.934 4.340 0.031 -0.074 0.244 373 R C 2.728 179.068 176.300 0.066 0.000 1.142 373 R CA 3.542 59.678 56.100 0.059 0.000 0.953 373 R CB -0.456 29.859 30.300 0.024 0.000 0.860 373 R HN 0.054 8.393 8.270 0.116 0.000 0.438 374 R N -1.758 118.829 120.500 0.146 0.000 2.112 374 R HA -0.352 4.112 4.340 0.207 0.000 0.242 374 R C 1.964 178.272 176.300 0.013 0.000 1.137 374 R CA 3.124 59.367 56.100 0.237 0.000 0.944 374 R CB -1.096 29.541 30.300 0.562 0.000 0.857 374 R HN 0.384 8.632 8.270 0.140 0.105 0.435 375 W N -0.434 120.740 121.300 -0.210 0.000 2.388 375 W HA -0.231 3.831 4.660 -0.997 0.000 0.294 375 W C 1.217 177.570 176.519 -0.277 0.000 1.212 375 W CA 1.457 58.544 57.345 -0.429 0.000 1.271 375 W CB 0.242 29.624 29.460 -0.130 0.000 1.126 375 W HN -0.352 7.953 8.180 0.341 0.080 0.535 376 G N -2.445 106.224 108.800 -0.219 0.000 2.403 376 G HA2 -0.373 3.284 3.960 -0.505 0.000 0.216 376 G HA3 -0.373 3.650 3.960 -0.177 -0.169 0.216 376 G C 1.338 176.066 174.900 -0.286 0.000 1.154 376 G CA 1.390 46.299 45.100 -0.318 0.000 0.784 376 G HN 0.286 8.395 8.290 0.001 0.181 0.538 377 K N 2.743 123.034 120.400 -0.181 0.000 2.103 377 K HA -0.249 4.005 4.320 -0.110 0.000 0.207 377 K C 2.886 179.383 176.600 -0.173 0.000 1.048 377 K CA 2.639 58.849 56.287 -0.129 0.000 0.930 377 K CB -0.180 32.291 32.500 -0.048 0.000 0.716 377 K HN 0.483 8.540 8.250 -0.123 0.119 0.444 378 R N -3.563 116.777 120.500 -0.267 0.000 2.307 378 R HA -0.061 4.191 4.340 -0.147 0.000 0.199 378 R C 0.942 177.026 176.300 -0.360 0.000 1.000 378 R CA 0.619 56.556 56.100 -0.272 0.000 1.023 378 R CB -0.406 29.710 30.300 -0.305 0.000 0.908 378 R HN -0.663 7.407 8.270 -0.321 0.007 0.473 379 K N -2.068 118.060 120.400 -0.453 0.000 2.646 379 K HA 0.247 4.357 4.320 -0.350 0.000 0.206 379 K C -1.366 175.068 176.600 -0.277 0.000 1.069 379 K CA -0.956 55.076 56.287 -0.425 0.000 1.067 379 K CB -0.205 31.908 32.500 -0.645 0.000 0.807 379 K HN -0.275 7.483 8.250 -0.458 0.218 0.482 380 N N -1.784 116.792 118.700 -0.207 0.000 2.754 380 N HA -0.322 4.348 4.740 -0.116 0.000 0.248 380 N C -1.356 174.072 175.510 -0.136 0.000 1.093 380 N CA 1.465 54.430 53.050 -0.141 0.000 0.699 380 N CB -0.969 37.448 38.487 -0.116 0.000 1.016 380 N HN -0.491 7.696 8.380 -0.207 0.068 0.552 381 K N -2.493 117.811 120.400 -0.159 0.000 3.029 381 K HA 0.423 4.684 4.320 -0.099 0.000 0.169 381 K C -1.843 174.697 176.600 -0.100 0.000 1.090 381 K CA -2.641 53.569 56.287 -0.128 0.000 0.883 381 K CB 0.651 33.058 32.500 -0.155 0.000 1.080 381 K HN 0.196 8.192 8.250 -0.196 0.137 0.613 382 P HA -0.067 4.320 4.420 -0.055 0.000 0.222 382 P C -0.125 177.156 177.300 -0.032 0.000 1.147 382 P CA 1.152 64.221 63.100 -0.052 0.000 0.790 382 P CB 0.263 31.938 31.700 -0.041 0.000 0.780 383 K N -1.931 118.450 120.400 -0.031 0.000 2.862 383 K HA 0.048 4.362 4.320 -0.010 0.000 0.229 383 K C -1.302 175.294 176.600 -0.006 0.000 1.107 383 K CA -1.247 55.031 56.287 -0.016 0.000 1.222 383 K CB -1.309 31.181 32.500 -0.016 0.000 1.067 383 K HN -0.141 8.048 8.250 -0.041 0.037 0.464 384 M N 2.423 122.020 119.600 -0.004 0.000 2.251 384 M HA -0.169 4.313 4.480 0.003 0.000 0.346 384 M C -1.707 174.628 176.300 0.058 0.000 1.499 384 M CA -0.155 55.155 55.300 0.017 0.000 1.128 384 M CB 0.486 33.098 32.600 0.019 0.000 1.809 384 M HN -0.899 7.264 8.290 -0.013 0.119 0.464 385 N N 4.831 123.570 118.700 0.064 0.000 2.482 385 N HA 0.032 4.840 4.740 0.112 0.000 0.279 385 N C 0.460 176.064 175.510 0.155 0.000 1.182 385 N CA -1.062 52.052 53.050 0.106 0.000 0.969 385 N CB 1.679 40.220 38.487 0.090 0.000 1.201 385 N HN -0.267 8.138 8.380 0.041 0.000 0.523 386 Y N 1.778 122.152 120.300 0.123 0.000 2.181 386 Y HA -0.483 4.196 4.550 0.216 0.000 0.284 386 Y C 1.295 177.298 175.900 0.172 0.000 1.179 386 Y CA 4.387 62.604 58.100 0.195 0.000 1.179 386 Y CB 0.189 38.823 38.460 0.291 0.000 0.973 386 Y HN 0.813 9.729 8.280 0.316 -0.447 0.519 387 E N -0.744 119.341 120.200 -0.192 0.000 2.077 387 E HA -0.367 3.629 4.350 -0.590 0.000 0.193 387 E C 2.548 179.034 176.600 -0.189 0.000 0.989 387 E CA 2.711 58.933 56.400 -0.296 0.000 0.800 387 E CB -0.968 28.686 29.700 -0.078 0.000 0.746 387 E HN 0.523 8.918 8.360 0.084 0.015 0.452 388 K N -0.057 120.302 120.400 -0.068 0.000 2.097 388 K HA -0.252 4.046 4.320 -0.037 0.000 0.205 388 K C 2.315 178.934 176.600 0.031 0.000 1.050 388 K CA 2.983 59.257 56.287 -0.021 0.000 0.938 388 K CB -0.088 32.412 32.500 -0.001 0.000 0.718 388 K HN -0.268 7.854 8.250 -0.025 0.113 0.442 389 L N 0.151 121.410 121.223 0.059 0.000 2.046 389 L HA -0.248 4.300 4.340 0.347 0.000 0.208 389 L C 1.142 178.019 176.870 0.011 0.000 1.077 389 L CA 3.061 57.997 54.840 0.160 0.000 0.747 389 L CB -0.332 41.864 42.059 0.229 0.000 0.896 389 L HN -0.149 8.028 8.230 0.040 0.077 0.432 390 S N -0.231 115.320 115.700 -0.249 0.000 2.423 390 S HA -0.334 3.977 4.470 -0.266 0.000 0.231 390 S C 2.480 176.983 174.600 -0.162 0.000 1.014 390 S CA 3.250 61.248 58.200 -0.337 0.000 0.965 390 S CB -0.791 61.959 63.200 -0.751 0.000 0.785 390 S HN 0.522 8.393 8.310 -0.373 0.215 0.495 391 R N 2.403 122.837 120.500 -0.109 0.000 2.073 391 R HA -0.258 4.044 4.340 -0.063 0.000 0.234 391 R C 2.193 178.504 176.300 0.018 0.000 1.134 391 R CA 3.281 59.355 56.100 -0.045 0.000 0.952 391 R CB -0.197 30.083 30.300 -0.033 0.000 0.850 391 R HN 0.280 8.275 8.270 -0.133 0.195 0.433 392 G N -1.482 107.371 108.800 0.088 0.000 2.418 392 G HA2 -0.262 3.725 3.960 0.044 0.000 0.217 392 G HA3 -0.262 3.914 3.960 0.360 0.000 0.217 392 G C 1.383 176.371 174.900 0.147 0.000 1.158 392 G CA 1.714 46.907 45.100 0.155 0.000 0.771 392 G HN -0.481 7.794 8.290 0.100 0.075 0.545 393 L N 0.259 121.586 121.223 0.173 0.000 2.191 393 L HA -0.373 4.227 4.340 0.433 0.000 0.212 393 L C 2.540 179.509 176.870 0.166 0.000 1.103 393 L CA 2.597 57.548 54.840 0.186 0.000 0.769 393 L CB -0.324 41.679 42.059 -0.095 0.000 0.908 393 L HN 0.476 8.563 8.230 0.100 0.203 0.438 394 R N -2.738 117.799 120.500 0.062 0.000 2.119 394 R HA -0.240 4.149 4.340 0.081 0.000 0.222 394 R C 2.179 178.544 176.300 0.107 0.000 1.088 394 R CA 1.718 57.850 56.100 0.053 0.000 0.984 394 R CB -0.553 29.713 30.300 -0.056 0.000 0.884 394 R HN 0.016 8.058 8.270 0.022 0.240 0.447 395 Y N 1.406 121.632 120.300 -0.123 0.000 2.274 395 Y HA -0.263 4.226 4.550 -0.102 0.000 0.290 395 Y C 1.659 177.436 175.900 -0.205 0.000 1.145 395 Y CA 3.582 61.544 58.100 -0.230 0.000 1.203 395 Y CB -0.108 38.089 38.460 -0.437 0.000 0.984 395 Y HN -0.789 7.424 8.280 0.071 0.110 0.533 396 Y N -4.040 116.422 120.300 0.270 0.000 2.490 396 Y HA -0.217 4.349 4.550 0.028 0.000 0.285 396 Y C 1.364 177.302 175.900 0.063 0.000 1.117 396 Y CA 1.276 59.456 58.100 0.134 0.000 1.262 396 Y CB -1.084 37.501 38.460 0.208 0.000 1.043 396 Y HN -0.362 7.812 8.280 0.052 0.137 0.553 397 Y N 3.019 123.393 120.300 0.123 0.000 2.181 397 Y HA -0.316 4.617 4.550 0.239 -0.239 0.288 397 Y C 1.647 177.584 175.900 0.061 0.000 1.146 397 Y CA 2.917 61.093 58.100 0.128 0.000 1.164 397 Y CB 0.125 38.623 38.460 0.064 0.000 0.982 397 Y HN -0.028 8.237 8.280 0.348 0.224 0.515 398 D N -1.210 119.224 120.400 0.057 0.000 2.117 398 D HA -0.231 4.348 4.640 -0.101 0.000 0.197 398 D C 1.403 177.606 176.300 -0.162 0.000 0.987 398 D CA 3.014 56.965 54.000 -0.082 0.000 0.829 398 D CB -0.200 40.547 40.800 -0.087 0.000 0.961 398 D HN -0.462 8.002 8.370 0.155 0.000 0.460 399 K N -4.157 116.136 120.400 -0.178 0.000 2.555 399 K HA -0.021 4.203 4.320 -0.159 0.000 0.193 399 K C -0.998 175.503 176.600 -0.164 0.000 1.032 399 K CA -0.273 55.915 56.287 -0.165 0.000 1.004 399 K CB -0.052 32.363 32.500 -0.142 0.000 0.804 399 K HN -0.683 7.454 8.250 -0.189 0.000 0.496 400 N N -3.915 114.685 118.700 -0.167 0.000 2.758 400 N HA -0.363 4.342 4.740 -0.232 -0.104 0.248 400 N C -1.212 174.170 175.510 -0.214 0.000 1.076 400 N CA 1.480 54.403 53.050 -0.211 0.000 0.696 400 N CB -1.750 36.611 38.487 -0.211 0.000 0.979 400 N HN -0.623 7.520 8.380 -0.151 0.146 0.550 401 I N -5.109 115.367 120.570 -0.156 0.000 3.039 401 I HA -0.040 3.983 4.170 -0.244 0.000 0.270 401 I C -1.307 174.833 176.117 0.038 0.000 1.150 401 I CA 1.460 62.646 61.300 -0.189 0.000 1.448 401 I CB 1.492 39.191 38.000 -0.503 0.000 1.197 401 I HN 0.617 8.667 8.210 -0.076 0.114 0.450 402 I N -2.328 118.311 120.570 0.115 0.000 2.466 402 I HA 0.396 4.791 4.170 0.113 -0.156 0.289 402 I C -1.920 174.407 176.117 0.350 0.000 1.026 402 I CA -2.819 58.590 61.300 0.182 0.000 1.078 402 I CB 2.310 40.434 38.000 0.207 0.000 1.249 402 I HN -0.742 7.439 8.210 0.136 0.110 0.429 403 H N 7.595 126.747 119.070 0.135 0.000 2.595 403 H HA 0.337 5.127 4.556 0.390 0.000 0.313 403 H C -0.863 174.565 175.328 0.167 0.000 1.023 403 H CA -2.001 54.174 56.048 0.211 0.000 1.218 403 H CB 2.727 32.584 29.762 0.158 0.000 1.403 403 H HN 0.335 8.744 8.280 0.215 0.000 0.477 404 K N 7.985 128.532 120.400 0.245 0.000 2.250 404 K HA -0.173 4.468 4.320 0.534 0.000 0.277 404 K C -0.408 176.298 176.600 0.177 0.000 1.091 404 K CA 0.749 57.194 56.287 0.264 0.000 1.046 404 K CB -0.550 32.043 32.500 0.156 0.000 0.982 404 K HN 0.611 8.991 8.250 0.215 0.000 0.429 405 T N 8.415 123.059 114.554 0.149 0.000 2.978 405 T HA -0.084 4.306 4.350 0.067 0.000 0.278 405 T C -0.936 173.750 174.700 -0.023 0.000 0.945 405 T CA 0.803 62.934 62.100 0.051 0.000 1.070 405 T CB -0.693 68.189 68.868 0.023 0.000 0.948 405 T HN 0.041 8.394 8.240 0.189 0.000 0.617 406 A N 6.429 129.231 122.820 -0.029 0.000 2.366 406 A HA -0.099 4.132 4.320 -0.148 0.000 0.250 406 A C 1.501 179.035 177.584 -0.083 0.000 1.099 406 A CA 0.704 52.689 52.037 -0.087 0.000 0.794 406 A CB 0.433 19.390 19.000 -0.071 0.000 1.056 406 A HN -0.315 7.833 8.150 -0.003 0.000 0.499 407 G N -1.258 107.480 108.800 -0.104 0.000 2.417 407 G HA2 -0.231 3.688 3.960 -0.068 0.000 0.233 407 G HA3 -0.231 3.698 3.960 -0.052 0.000 0.233 407 G C -0.720 174.134 174.900 -0.076 0.000 1.103 407 G CA 0.307 45.363 45.100 -0.074 0.000 0.647 407 G HN 0.407 8.614 8.290 -0.137 0.000 0.512 408 K N 0.765 121.110 120.400 -0.092 0.000 2.098 408 K HA 0.071 4.354 4.320 -0.061 0.000 0.244 408 K C -0.771 175.762 176.600 -0.112 0.000 1.014 408 K CA -1.064 55.170 56.287 -0.088 0.000 0.917 408 K CB 1.009 33.453 32.500 -0.092 0.000 1.072 408 K HN -0.748 7.327 8.250 -0.098 0.117 0.477 409 R N 1.724 122.188 120.500 -0.060 0.000 3.247 409 R HA -0.141 4.248 4.340 0.081 0.000 0.212 409 R C -1.202 175.139 176.300 0.068 0.000 1.604 409 R CA 0.425 56.546 56.100 0.036 0.000 1.279 409 R CB -1.284 29.037 30.300 0.035 0.000 1.277 409 R HN 0.340 8.577 8.270 -0.055 0.000 0.669 410 Y N -2.133 118.000 120.300 -0.277 0.000 3.125 410 Y HA -0.436 3.905 4.550 -0.348 0.000 0.200 410 Y C -1.895 173.533 175.900 -0.786 0.000 1.373 410 Y CA 0.938 58.774 58.100 -0.440 0.000 1.180 410 Y CB -2.934 35.311 38.460 -0.358 0.000 1.381 410 Y HN 0.300 8.351 8.280 -0.311 0.042 0.501 411 V N -0.306 119.284 119.914 -0.539 0.000 2.383 411 V HA 0.295 4.127 4.120 -0.761 -0.169 0.275 411 V C -0.791 174.933 176.094 -0.617 0.000 1.036 411 V CA -0.490 61.445 62.300 -0.609 0.000 0.889 411 V CB 1.052 32.699 31.823 -0.293 0.000 0.985 411 V HN -0.342 7.632 8.190 -0.360 0.000 0.459 412 Y N 6.367 126.255 120.300 -0.687 0.000 2.429 412 Y HA 0.531 5.070 4.550 -0.293 -0.165 0.342 412 Y C -1.277 174.234 175.900 -0.649 0.000 1.004 412 Y CA -2.996 54.723 58.100 -0.635 0.000 1.075 412 Y CB 2.777 40.827 38.460 -0.684 0.000 1.214 412 Y HN 0.584 7.989 8.280 -1.459 0.000 0.455 413 R N 0.800 121.249 120.500 -0.084 0.000 2.494 413 R HA 0.377 4.841 4.340 0.071 -0.081 0.305 413 R C -1.365 174.987 176.300 0.086 0.000 0.959 413 R CA -1.961 54.162 56.100 0.039 0.000 0.864 413 R CB 3.495 33.859 30.300 0.107 0.000 1.159 413 R HN 0.135 8.436 8.270 0.051 0.000 0.446 414 F N 6.470 126.652 119.950 0.387 0.000 2.613 414 F HA 0.324 5.231 4.527 0.159 -0.285 0.341 414 F C 1.284 177.094 175.800 0.017 0.000 1.288 414 F CA -0.879 57.248 58.000 0.211 0.000 1.103 414 F CB -1.123 38.016 39.000 0.230 0.000 1.423 414 F HN 0.141 8.654 8.300 0.526 0.103 0.651 415 V N 1.028 120.962 119.914 0.033 0.000 3.444 415 V HA -0.088 3.986 4.120 -0.076 0.000 0.271 415 V C 0.141 176.138 176.094 -0.161 0.000 1.188 415 V CA 1.820 64.025 62.300 -0.157 0.000 1.168 415 V CB -0.612 30.867 31.823 -0.573 0.000 0.810 415 V HN 0.043 8.220 8.190 0.008 0.018 0.500 416 S N 1.550 117.166 115.700 -0.139 0.000 2.492 416 S HA -0.045 4.324 4.470 -0.198 -0.018 0.218 416 S C -0.395 174.066 174.600 -0.231 0.000 1.016 416 S CA 0.096 58.166 58.200 -0.217 0.000 0.916 416 S CB 1.071 64.073 63.200 -0.329 0.000 0.791 416 S HN -0.482 7.692 8.310 -0.054 0.103 0.513 417 D N 0.690 120.937 120.400 -0.255 0.000 4.478 417 D HA -0.271 4.050 4.640 -0.531 0.000 0.238 417 D C -0.301 175.637 176.300 -0.604 0.000 1.056 417 D CA 1.053 54.826 54.000 -0.377 0.000 1.245 417 D CB -0.485 40.265 40.800 -0.083 0.000 0.794 417 D HN -0.410 7.709 8.370 -0.154 0.158 0.394 418 L N 4.244 124.684 121.223 -1.306 0.000 2.650 418 L HA -0.175 3.797 4.340 -0.614 0.000 0.235 418 L C 1.116 177.729 176.870 -0.430 0.000 1.149 418 L CA 0.569 54.804 54.840 -1.008 0.000 0.887 418 L CB -0.885 40.264 42.059 -1.517 0.000 1.021 418 L HN 0.369 7.174 8.230 -2.376 0.000 0.441 419 Q N 1.428 121.155 119.800 -0.121 0.000 2.226 419 Q HA -0.331 4.360 4.340 0.330 -0.153 0.204 419 Q C 1.510 177.546 176.000 0.059 0.000 0.975 419 Q CA 3.421 59.327 55.803 0.172 0.000 0.866 419 Q CB -0.090 28.791 28.738 0.238 0.000 0.915 419 Q HN -0.124 8.175 8.270 -0.212 -0.156 0.440 420 S N -1.221 114.468 115.700 -0.017 0.000 2.406 420 S HA -0.205 4.275 4.470 0.017 0.000 0.224 420 S C 1.686 176.296 174.600 0.016 0.000 1.030 420 S CA 3.291 61.488 58.200 -0.005 0.000 0.958 420 S CB 0.062 63.243 63.200 -0.031 0.000 0.811 420 S HN -0.789 7.441 8.310 -0.081 0.031 0.489 421 L N 0.231 121.453 121.223 -0.002 0.000 2.249 421 L HA -0.042 4.354 4.340 0.095 0.000 0.207 421 L C 0.396 177.337 176.870 0.118 0.000 1.090 421 L CA 2.036 56.918 54.840 0.069 0.000 0.802 421 L CB 0.414 42.520 42.059 0.080 0.000 0.947 421 L HN -0.344 7.843 8.230 -0.071 0.000 0.453 422 L N -4.589 116.695 121.223 0.102 0.000 2.286 422 L HA 0.038 4.514 4.340 0.226 0.000 0.203 422 L C 1.783 178.742 176.870 0.149 0.000 1.068 422 L CA 1.584 56.548 54.840 0.205 0.000 0.811 422 L CB 0.710 42.962 42.059 0.323 0.000 0.989 422 L HN 0.458 8.604 8.230 0.038 0.108 0.467 423 G N -2.238 106.632 108.800 0.117 0.000 2.299 423 G HA2 -0.417 3.690 3.960 0.038 0.000 0.237 423 G HA3 -0.417 3.510 3.960 -0.054 0.000 0.237 423 G C -0.526 174.383 174.900 0.015 0.000 1.027 423 G CA 0.739 45.853 45.100 0.024 0.000 0.619 423 G HN -0.823 7.432 8.290 0.129 0.113 0.513 424 Y N 3.250 123.627 120.300 0.128 0.000 2.650 424 Y HA -0.134 4.424 4.550 0.014 0.000 0.331 424 Y C 0.031 175.985 175.900 0.091 0.000 1.165 424 Y CA 0.361 58.512 58.100 0.085 0.000 1.473 424 Y CB -0.369 38.152 38.460 0.101 0.000 1.224 424 Y HN -0.250 8.094 8.280 0.299 0.115 0.533 425 T N 4.041 118.651 114.554 0.094 0.000 2.870 425 T HA 0.202 4.585 4.350 0.055 0.000 0.300 425 T C -0.260 174.214 174.700 -0.376 0.000 0.989 425 T CA -2.179 59.892 62.100 -0.049 0.000 1.139 425 T CB -0.018 68.802 68.868 -0.079 0.000 0.920 425 T HN 0.184 8.461 8.240 0.062 0.000 0.537 426 P HA -0.304 2.734 4.420 -2.302 0.000 0.216 426 P C 1.522 177.955 177.300 -1.445 0.000 1.157 426 P CA 2.766 64.971 63.100 -1.492 0.000 0.880 426 P CB 0.132 31.108 31.700 -1.207 0.000 0.791 427 E N -2.829 116.916 120.200 -0.758 0.000 2.023 427 E HA -0.402 3.625 4.350 -0.539 0.000 0.196 427 E C 2.491 178.802 176.600 -0.481 0.000 1.003 427 E CA 3.896 59.977 56.400 -0.532 0.000 0.809 427 E CB -1.186 28.346 29.700 -0.279 0.000 0.755 427 E HN 0.393 8.429 8.360 -0.539 0.000 0.449 428 E N -0.384 119.605 120.200 -0.351 0.000 2.085 428 E HA -0.288 3.961 4.350 -0.169 0.000 0.194 428 E C 2.083 178.526 176.600 -0.262 0.000 0.994 428 E CA 2.503 58.772 56.400 -0.219 0.000 0.801 428 E CB -0.588 29.046 29.700 -0.110 0.000 0.743 428 E HN -0.388 7.780 8.360 -0.320 0.000 0.453 429 L N -1.014 119.952 121.223 -0.428 0.000 1.955 429 L HA -0.347 3.808 4.340 -0.308 0.000 0.213 429 L C 2.190 178.829 176.870 -0.385 0.000 1.072 429 L CA 3.476 58.046 54.840 -0.450 0.000 0.755 429 L CB -0.429 41.247 42.059 -0.638 0.000 0.888 429 L HN 0.271 8.158 8.230 -0.541 0.019 0.432 430 H N -2.552 116.176 119.070 -0.570 0.000 2.421 430 H HA -0.220 4.156 4.556 -0.300 0.000 0.298 430 H C 2.135 177.362 175.328 -0.168 0.000 1.087 430 H CA 1.571 57.361 56.048 -0.430 0.000 1.330 430 H CB -1.115 28.303 29.762 -0.572 0.000 1.388 430 H HN -0.271 7.139 8.280 -1.450 0.000 0.526 431 A N -0.945 121.801 122.820 -0.123 0.000 1.972 431 A HA -0.235 4.065 4.320 -0.032 0.000 0.219 431 A C 2.472 180.030 177.584 -0.043 0.000 1.169 431 A CA 2.676 54.670 52.037 -0.071 0.000 0.635 431 A CB -0.888 18.048 19.000 -0.106 0.000 0.810 431 A HN -0.154 7.727 8.150 -0.268 0.108 0.446 432 M N -4.176 115.389 119.600 -0.060 0.000 2.595 432 M HA -0.142 4.321 4.480 -0.029 0.000 0.248 432 M C 0.045 176.334 176.300 -0.018 0.000 1.119 432 M CA 1.786 57.062 55.300 -0.039 0.000 1.079 432 M CB 0.268 32.837 32.600 -0.050 0.000 1.472 432 M HN -0.606 7.494 8.290 -0.100 0.130 0.501 433 L N -6.349 114.880 121.223 0.011 0.000 2.607 433 L HA 0.118 4.470 4.340 0.019 0.000 0.228 433 L C -0.811 176.089 176.870 0.048 0.000 1.123 433 L CA -0.906 53.963 54.840 0.048 0.000 0.890 433 L CB 0.070 42.217 42.059 0.145 0.000 1.103 433 L HN -0.630 7.391 8.230 0.011 0.216 0.468 434 D N -3.653 116.768 120.400 0.034 0.000 2.708 434 D HA -0.419 4.234 4.640 0.022 0.000 0.236 434 D C -0.795 175.533 176.300 0.046 0.000 1.146 434 D CA 1.425 55.443 54.000 0.028 0.000 0.662 434 D CB -1.727 39.081 40.800 0.013 0.000 1.059 434 D HN -0.692 7.609 8.370 0.021 0.082 0.428 435 V N -1.406 118.560 119.914 0.086 0.000 2.644 435 V HA -0.321 3.972 4.120 0.106 -0.109 0.305 435 V C -0.465 175.670 176.094 0.068 0.000 1.053 435 V CA 2.553 64.921 62.300 0.115 0.000 1.186 435 V CB 0.450 32.402 31.823 0.214 0.000 0.895 435 V HN -0.853 7.397 8.190 0.094 -0.003 0.490 436 K N 8.073 128.500 120.400 0.045 0.000 2.478 436 K HA 0.407 4.745 4.320 0.030 0.000 0.236 436 K C -1.454 175.161 176.600 0.024 0.000 1.021 436 K CA -2.640 53.663 56.287 0.027 0.000 1.010 436 K CB 0.428 32.935 32.500 0.012 0.000 1.331 436 K HN -0.055 8.218 8.250 0.037 0.000 0.470 437 P HA 0.106 4.694 4.420 0.034 -0.147 0.230 437 P C -1.113 176.195 177.300 0.012 0.000 1.158 437 P CA 0.470 63.589 63.100 0.031 0.000 0.769 437 P CB 0.344 32.070 31.700 0.043 0.000 0.807 438 D N -0.236 120.170 120.400 0.011 0.000 2.316 438 D HA 0.024 4.666 4.640 0.003 0.000 0.245 438 D C -1.173 175.129 176.300 0.003 0.000 1.171 438 D CA -0.014 53.990 54.000 0.005 0.000 0.856 438 D CB 0.247 41.051 40.800 0.007 0.000 1.090 438 D HN 0.035 8.340 8.370 0.014 0.073 0.476 439 A N 5.353 128.173 122.820 -0.001 0.000 2.310 439 A HA 0.018 4.340 4.320 0.004 0.000 0.300 439 A C -0.685 176.902 177.584 0.006 0.000 1.269 439 A CA -0.081 51.957 52.037 0.001 0.000 0.909 439 A CB 0.555 19.551 19.000 -0.006 0.000 1.144 439 A HN 0.335 8.484 8.150 -0.003 0.000 0.540 440 D N 0.000 120.408 120.400 0.013 0.000 6.856 440 D HA 0.000 4.651 4.640 0.019 0.000 0.175 440 D CA 0.000 54.008 54.000 0.013 0.000 0.868 440 D CB 0.000 40.806 40.800 0.010 0.000 0.688 440 D HN 0.000 8.380 8.370 0.016 0.000 0.683