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 2dgu_1_A DATA FIRST_RESID 327 DATA SEQUENCE GSSGSSGMAK VKVLFVRNLA NTVTEEILEK AFSQFGKLER VKKLKDYAFI DATA SEQUENCE HFDERDGAVK AMEEMNGKDL EGENIEIVFA KPPDQKRKER KAQRQAASGP DATA SEQUENCE SSG 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 327 G HA2 0.000 nan 3.960 nan 0.000 0.244 327 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 327 G C 0.000 174.899 174.900 -0.002 0.000 0.946 327 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 328 S N 2.063 117.762 115.700 -0.002 0.000 2.815 328 S HA 0.193 4.661 4.470 -0.003 0.000 0.254 328 S C 0.500 175.098 174.600 -0.003 0.000 1.197 328 S CA 0.005 58.203 58.200 -0.003 0.000 1.216 328 S CB -0.399 62.799 63.200 -0.003 0.000 0.871 328 S HN 0.203 8.512 8.310 -0.002 0.000 0.473 329 S N 2.044 117.742 115.700 -0.003 0.000 2.389 329 S HA -0.313 4.155 4.470 -0.003 0.000 0.229 329 S C 0.505 175.103 174.600 -0.003 0.000 1.048 329 S CA 1.871 60.070 58.200 -0.003 0.000 1.117 329 S CB 0.423 63.621 63.200 -0.002 0.000 1.020 329 S HN -0.063 8.135 8.310 -0.002 0.110 0.430 330 G N -0.354 108.444 108.800 -0.003 0.000 2.593 330 G HA2 -0.031 3.926 3.960 -0.004 0.000 0.103 330 G HA3 -0.031 3.926 3.960 -0.005 0.000 0.103 330 G C -1.894 173.004 174.900 -0.003 0.000 1.103 330 G CA -0.371 44.727 45.100 -0.004 0.000 1.109 330 G HN -0.032 8.256 8.290 -0.003 0.000 0.516 331 S N 0.092 115.790 115.700 -0.002 0.000 2.546 331 S HA 0.422 4.892 4.470 0.001 0.000 0.272 331 S C -1.484 173.119 174.600 0.005 0.000 1.140 331 S CA 0.123 58.323 58.200 0.001 0.000 0.920 331 S CB 0.858 64.058 63.200 0.000 0.000 1.083 331 S HN -0.108 8.200 8.310 -0.003 0.000 0.476 332 S N 2.995 118.700 115.700 0.009 0.000 2.618 332 S HA 0.496 4.977 4.470 0.019 0.000 0.277 332 S C -1.043 173.569 174.600 0.019 0.000 1.138 332 S CA 0.363 58.572 58.200 0.015 0.000 0.844 332 S CB 0.827 64.033 63.200 0.010 0.000 1.127 332 S HN 0.181 8.495 8.310 0.007 0.000 0.474 333 G N 1.623 110.440 108.800 0.029 0.000 2.341 333 G HA2 0.082 4.049 3.960 0.012 0.000 0.299 333 G HA3 0.082 4.058 3.960 0.027 0.000 0.299 333 G C -2.319 172.598 174.900 0.028 0.000 1.274 333 G CA 0.122 45.236 45.100 0.024 0.000 0.853 333 G HN -0.002 8.310 8.290 0.036 0.000 0.493 334 M N 1.212 120.814 119.600 0.004 0.000 2.224 334 M HA 0.323 4.800 4.480 -0.006 0.000 0.281 334 M C -1.908 174.340 176.300 -0.088 0.000 1.025 334 M CA 0.134 55.418 55.300 -0.027 0.000 0.954 334 M CB 1.256 33.838 32.600 -0.030 0.000 1.639 334 M HN 0.067 8.354 8.290 -0.004 0.000 0.461 335 A N 2.959 125.659 122.820 -0.201 0.000 2.454 335 A HA 0.356 4.550 4.320 -0.211 0.000 0.302 335 A C -1.225 176.083 177.584 -0.460 0.000 1.079 335 A CA -0.298 51.535 52.037 -0.339 0.000 0.731 335 A CB 1.793 20.529 19.000 -0.441 0.000 1.299 335 A HN 0.025 8.052 8.150 -0.206 0.000 0.413 336 K N 1.371 121.569 120.400 -0.336 0.000 3.095 336 K HA 0.173 4.327 4.320 -0.276 0.000 0.220 336 K C -1.244 175.196 176.600 -0.267 0.000 1.216 336 K CA -0.459 55.669 56.287 -0.266 0.000 1.167 336 K CB -0.128 32.287 32.500 -0.142 0.000 1.199 336 K HN 0.077 8.173 8.250 -0.258 0.000 0.458 337 V N 0.353 119.987 119.914 -0.466 0.000 2.472 337 V HA 0.031 4.082 4.120 -0.114 0.000 0.290 337 V C -0.434 175.606 176.094 -0.090 0.000 1.037 337 V CA -0.689 61.463 62.300 -0.246 0.000 0.908 337 V CB 1.057 32.782 31.823 -0.164 0.000 0.985 337 V HN -0.478 7.130 8.190 -0.843 0.077 0.454 338 K N 4.089 124.520 120.400 0.051 0.000 2.308 338 K HA 0.013 4.400 4.320 0.111 0.000 0.197 338 K C -0.606 176.109 176.600 0.192 0.000 1.049 338 K CA 0.320 56.684 56.287 0.127 0.000 0.991 338 K CB 0.597 33.179 32.500 0.137 0.000 0.836 338 K HN 0.198 8.475 8.250 0.045 0.000 0.500 339 V N 0.404 120.410 119.914 0.154 0.000 2.583 339 V HA 0.172 4.536 4.120 0.101 -0.184 0.287 339 V C -0.712 175.487 176.094 0.176 0.000 1.051 339 V CA 0.251 62.611 62.300 0.100 0.000 1.010 339 V CB 0.699 32.494 31.823 -0.047 0.000 0.988 339 V HN -0.725 7.540 8.190 0.125 0.000 0.478 340 L N 4.877 126.168 121.223 0.113 0.000 2.313 340 L HA 0.305 4.671 4.340 0.042 0.000 0.283 340 L C -1.476 175.351 176.870 -0.072 0.000 1.013 340 L CA -1.289 53.563 54.840 0.020 0.000 0.816 340 L CB 1.580 43.626 42.059 -0.021 0.000 1.236 340 L HN 0.478 8.778 8.230 0.118 0.000 0.419 341 F N 6.710 126.514 119.950 -0.243 0.000 2.375 341 F HA 0.305 4.368 4.527 -0.774 0.000 0.362 341 F C -1.705 173.896 175.800 -0.332 0.000 1.129 341 F CA -1.256 56.461 58.000 -0.471 0.000 1.154 341 F CB 0.995 39.729 39.000 -0.442 0.000 1.205 341 F HN 0.274 8.626 8.300 0.087 0.000 0.513 342 V N 9.232 128.660 119.914 -0.810 0.000 2.394 342 V HA 0.775 4.945 4.120 -0.359 -0.265 0.282 342 V C -1.116 174.563 176.094 -0.690 0.000 1.031 342 V CA -1.275 60.693 62.300 -0.553 0.000 0.881 342 V CB 1.023 32.652 31.823 -0.323 0.000 0.982 342 V HN 0.350 8.037 8.190 -0.837 0.000 0.451 343 R N 6.266 126.496 120.500 -0.449 0.000 2.950 343 R HA 0.374 4.583 4.340 -0.219 0.000 0.253 343 R C -1.278 174.973 176.300 -0.083 0.000 1.168 343 R CA -1.980 53.963 56.100 -0.262 0.000 1.014 343 R CB 2.229 32.405 30.300 -0.206 0.000 1.228 343 R HN 0.256 8.347 8.270 -0.299 0.000 0.487 344 N N -2.955 115.739 118.700 -0.010 0.000 2.815 344 N HA -0.278 4.477 4.740 0.026 0.000 0.248 344 N C -1.755 173.757 175.510 0.004 0.000 1.110 344 N CA 0.660 53.715 53.050 0.008 0.000 0.699 344 N CB -0.871 37.618 38.487 0.004 0.000 1.040 344 N HN 0.390 8.788 8.380 0.029 0.000 0.555 345 L N -2.755 118.467 121.223 -0.002 0.000 2.417 345 L HA -0.018 4.324 4.340 0.004 0.000 0.268 345 L C -0.164 176.709 176.870 0.006 0.000 1.158 345 L CA 0.008 54.847 54.840 -0.002 0.000 0.819 345 L CB 0.458 42.505 42.059 -0.020 0.000 1.112 345 L HN -0.873 7.357 8.230 0.000 0.000 0.458 346 A N 0.961 123.786 122.820 0.009 0.000 2.262 346 A HA 0.012 4.338 4.320 0.010 0.000 0.273 346 A C 0.959 178.546 177.584 0.005 0.000 1.202 346 A CA 0.162 52.204 52.037 0.009 0.000 0.811 346 A CB 1.027 20.034 19.000 0.011 0.000 1.159 346 A HN 0.291 8.449 8.150 0.013 0.000 0.505 347 N N -2.633 116.070 118.700 0.005 0.000 2.398 347 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 347 N C -0.258 175.253 175.510 0.002 0.000 1.122 347 N CA 1.399 54.450 53.050 0.002 0.000 0.866 347 N CB -0.219 38.270 38.487 0.003 0.000 0.970 347 N HN 0.388 8.772 8.380 0.007 0.000 0.462 348 T N -5.046 109.511 114.554 0.004 0.000 3.182 348 T HA 0.036 4.387 4.350 0.003 0.000 0.277 348 T C -1.014 173.691 174.700 0.008 0.000 1.013 348 T CA -1.202 60.901 62.100 0.005 0.000 0.900 348 T CB 0.300 69.172 68.868 0.006 0.000 1.098 348 T HN -0.418 7.751 8.240 0.006 0.074 0.543 349 V N 4.670 124.588 119.914 0.007 0.000 2.481 349 V HA 0.145 4.276 4.120 0.019 0.000 0.286 349 V C -1.131 174.965 176.094 0.003 0.000 1.042 349 V CA 0.081 62.388 62.300 0.011 0.000 0.928 349 V CB 0.738 32.570 31.823 0.014 0.000 0.986 349 V HN -0.708 7.418 8.190 0.004 0.066 0.462 350 T N 2.910 117.469 114.554 0.008 0.000 2.804 350 T HA 0.243 4.588 4.350 -0.009 0.000 0.290 350 T C 0.308 175.011 174.700 0.005 0.000 1.099 350 T CA -2.449 59.651 62.100 0.001 0.000 1.011 350 T CB 2.807 71.675 68.868 0.000 0.000 1.291 350 T HN -0.267 7.984 8.240 0.018 0.000 0.523 351 E N 0.144 120.343 120.200 -0.002 0.000 2.097 351 E HA -0.445 3.902 4.350 -0.007 0.000 0.196 351 E C 2.112 178.719 176.600 0.010 0.000 1.000 351 E CA 4.009 60.408 56.400 -0.001 0.000 0.804 351 E CB -0.235 29.462 29.700 -0.005 0.000 0.740 351 E HN 0.383 8.739 8.360 -0.006 0.000 0.454 352 E N -1.381 118.825 120.200 0.010 0.000 2.085 352 E HA -0.295 4.062 4.350 0.012 0.000 0.194 352 E C 2.111 178.730 176.600 0.033 0.000 0.994 352 E CA 2.987 59.397 56.400 0.016 0.000 0.801 352 E CB -0.347 29.359 29.700 0.010 0.000 0.743 352 E HN 0.092 8.456 8.360 0.005 0.000 0.453 353 I N -1.409 119.184 120.570 0.038 0.000 2.394 353 I HA -0.391 3.810 4.170 0.052 0.000 0.251 353 I C 2.218 178.401 176.117 0.111 0.000 1.136 353 I CA 3.377 64.713 61.300 0.059 0.000 1.425 353 I CB 0.095 38.125 38.000 0.050 0.000 1.079 353 I HN -0.856 7.292 8.210 0.028 0.078 0.425 354 L N -1.628 119.658 121.223 0.105 0.000 2.217 354 L HA -0.379 4.146 4.340 0.308 0.000 0.211 354 L C 2.187 179.187 176.870 0.218 0.000 1.107 354 L CA 2.948 57.889 54.840 0.168 0.000 0.783 354 L CB -0.805 41.256 42.059 0.004 0.000 0.919 354 L HN -0.092 8.062 8.230 0.060 0.113 0.442 355 E N 0.423 120.688 120.200 0.109 0.000 2.004 355 E HA -0.426 3.959 4.350 0.058 0.000 0.192 355 E C 1.868 178.534 176.600 0.110 0.000 0.987 355 E CA 3.115 59.562 56.400 0.078 0.000 0.822 355 E CB -0.060 29.653 29.700 0.022 0.000 0.779 355 E HN -0.053 8.218 8.360 0.072 0.132 0.458 356 K N -1.515 118.928 120.400 0.072 0.000 2.144 356 K HA -0.388 3.949 4.320 0.028 0.000 0.209 356 K C 2.513 179.149 176.600 0.061 0.000 1.047 356 K CA 3.241 59.556 56.287 0.047 0.000 0.927 356 K CB -0.328 32.188 32.500 0.027 0.000 0.716 356 K HN -0.555 7.728 8.250 0.056 0.000 0.454 357 A N -1.375 121.519 122.820 0.123 0.000 1.841 357 A HA -0.184 4.144 4.320 0.013 0.000 0.214 357 A C 1.558 179.245 177.584 0.172 0.000 1.195 357 A CA 2.652 54.754 52.037 0.108 0.000 0.611 357 A CB -0.151 18.942 19.000 0.156 0.000 0.835 357 A HN -0.705 7.521 8.150 0.153 0.016 0.443 358 F N -4.552 115.533 119.950 0.225 0.000 2.769 358 F HA -0.011 4.936 4.527 0.699 0.000 0.304 358 F C 1.159 177.098 175.800 0.231 0.000 1.158 358 F CA 1.353 59.579 58.000 0.376 0.000 1.398 358 F CB -0.729 38.415 39.000 0.241 0.000 1.094 358 F HN -0.373 8.187 8.300 0.611 0.107 0.553 359 S N 0.151 115.998 115.700 0.245 0.000 2.438 359 S HA 0.142 4.785 4.470 0.068 -0.132 0.220 359 S C 1.454 176.115 174.600 0.103 0.000 1.045 359 S CA 0.796 59.064 58.200 0.113 0.000 0.940 359 S CB 0.420 63.646 63.200 0.044 0.000 0.863 359 S HN -0.052 8.154 8.310 0.205 0.227 0.539 360 Q N 0.948 120.736 119.800 -0.020 0.000 2.224 360 Q HA -0.356 3.935 4.340 -0.082 0.000 0.213 360 Q C 2.195 178.123 176.000 -0.120 0.000 0.998 360 Q CA 2.461 58.178 55.803 -0.144 0.000 0.895 360 Q CB -0.541 28.004 28.738 -0.322 0.000 0.926 360 Q HN -0.463 7.791 8.270 -0.028 0.000 0.417 361 F N -0.476 119.528 119.950 0.090 0.000 2.031 361 F HA -0.241 4.327 4.527 0.068 0.000 0.295 361 F C 0.929 176.827 175.800 0.164 0.000 1.133 361 F CA 2.209 60.281 58.000 0.121 0.000 1.188 361 F CB 0.338 39.439 39.000 0.168 0.000 0.974 361 F HN -0.380 7.917 8.300 0.029 0.021 0.473 362 G N -4.176 104.910 108.800 0.477 0.000 2.684 362 G HA2 0.195 4.299 3.960 0.240 0.000 0.290 362 G HA3 0.195 4.407 3.960 0.420 0.000 0.290 362 G C -2.960 172.093 174.900 0.256 0.000 1.425 362 G CA -1.109 44.203 45.100 0.354 0.000 0.822 362 G HN -0.798 7.856 8.290 0.606 0.000 0.482 363 K N 0.890 121.396 120.400 0.176 0.000 2.491 363 K HA -0.207 4.146 4.320 0.054 0.000 0.279 363 K C -0.982 175.631 176.600 0.020 0.000 1.026 363 K CA 0.638 56.978 56.287 0.088 0.000 1.070 363 K CB 0.367 32.918 32.500 0.086 0.000 0.887 363 K HN 0.136 8.494 8.250 0.179 0.000 0.481 364 L N 4.486 125.655 121.223 -0.090 0.000 2.375 364 L HA 0.093 4.181 4.340 -0.421 0.000 0.268 364 L C -0.145 176.675 176.870 -0.083 0.000 1.058 364 L CA -0.384 54.318 54.840 -0.230 0.000 0.803 364 L CB 1.893 43.790 42.059 -0.269 0.000 1.212 364 L HN 0.234 8.433 8.230 -0.051 0.000 0.451 365 E N 1.900 122.068 120.200 -0.053 0.000 2.228 365 E HA 0.150 4.502 4.350 0.003 0.000 0.197 365 E C -0.488 176.100 176.600 -0.020 0.000 0.909 365 E CA 0.312 56.717 56.400 0.008 0.000 0.911 365 E CB 2.486 32.235 29.700 0.081 0.000 0.887 365 E HN 0.653 8.849 8.360 -0.093 0.109 0.481 366 R N -6.988 113.510 120.500 -0.004 0.000 2.774 366 R HA 0.157 4.473 4.340 -0.040 0.000 0.279 366 R C -2.876 173.448 176.300 0.039 0.000 1.022 366 R CA -0.588 55.491 56.100 -0.034 0.000 0.855 366 R CB 2.276 32.492 30.300 -0.139 0.000 1.279 366 R HN -0.590 7.708 8.270 0.046 0.000 0.485 367 V N -0.120 119.807 119.914 0.022 0.000 2.623 367 V HA 0.572 4.936 4.120 0.128 -0.167 0.304 367 V C -1.210 174.921 176.094 0.061 0.000 1.054 367 V CA -1.127 61.208 62.300 0.058 0.000 0.882 367 V CB 2.849 34.670 31.823 -0.004 0.000 1.002 367 V HN 0.315 8.497 8.190 -0.013 0.000 0.424 368 K N 7.131 127.611 120.400 0.133 0.000 2.367 368 K HA 0.298 4.645 4.320 0.044 0.000 0.263 368 K C -1.755 174.904 176.600 0.098 0.000 1.000 368 K CA -2.352 53.998 56.287 0.105 0.000 0.891 368 K CB 2.091 34.672 32.500 0.134 0.000 1.117 368 K HN 0.476 8.855 8.250 0.214 0.000 0.443 369 K N 6.544 126.958 120.400 0.025 0.000 2.174 369 K HA 0.008 4.313 4.320 -0.025 0.000 0.275 369 K C -1.273 175.292 176.600 -0.058 0.000 1.015 369 K CA -0.191 56.084 56.287 -0.021 0.000 0.933 369 K CB 0.603 33.083 32.500 -0.034 0.000 1.025 369 K HN 0.089 8.345 8.250 0.011 0.000 0.463 370 L N 3.130 124.260 121.223 -0.156 0.000 2.171 370 L HA 0.268 4.507 4.340 -0.167 0.000 0.253 370 L C -0.077 176.614 176.870 -0.300 0.000 1.054 370 L CA -1.912 52.762 54.840 -0.277 0.000 0.927 370 L CB 2.502 44.231 42.059 -0.549 0.000 1.513 370 L HN 0.207 8.331 8.230 -0.176 0.000 0.471 371 K N -0.624 119.590 120.400 -0.310 0.000 2.023 371 K HA -0.356 3.903 4.320 -0.101 0.000 0.227 371 K C 0.315 176.833 176.600 -0.138 0.000 1.054 371 K CA 2.792 58.978 56.287 -0.170 0.000 0.977 371 K CB -0.034 32.409 32.500 -0.094 0.000 0.733 371 K HN 0.285 8.337 8.250 -0.330 0.000 0.451 372 D N -6.864 113.437 120.400 -0.164 0.000 2.504 372 D HA 0.097 4.715 4.640 -0.037 0.000 0.276 372 D C -0.239 176.038 176.300 -0.038 0.000 1.073 372 D CA 1.014 54.996 54.000 -0.031 0.000 0.905 372 D CB 1.635 42.491 40.800 0.093 0.000 1.350 372 D HN -0.075 8.106 8.370 -0.316 0.000 0.496 373 Y N -1.341 118.917 120.300 -0.071 0.000 2.418 373 Y HA 0.162 4.597 4.550 -0.258 -0.039 0.327 373 Y C -2.067 173.723 175.900 -0.183 0.000 1.309 373 Y CA -1.745 56.219 58.100 -0.226 0.000 1.423 373 Y CB 1.280 39.504 38.460 -0.394 0.000 1.423 373 Y HN -0.765 7.305 8.280 -0.350 0.000 0.532 374 A N -3.794 118.904 122.820 -0.204 0.000 2.599 374 A HA 0.479 4.919 4.320 0.087 -0.068 0.290 374 A C -2.751 174.696 177.584 -0.229 0.000 1.101 374 A CA -0.745 51.237 52.037 -0.092 0.000 0.674 374 A CB 3.454 22.398 19.000 -0.094 0.000 1.277 374 A HN 0.847 8.763 8.150 -0.390 0.000 0.419 375 F N -2.433 117.489 119.950 -0.045 0.000 2.467 375 F HA 0.609 5.247 4.527 -0.062 -0.148 0.336 375 F C -0.994 174.767 175.800 -0.065 0.000 1.123 375 F CA -1.750 56.234 58.000 -0.027 0.000 0.964 375 F CB 3.594 42.643 39.000 0.081 0.000 1.136 375 F HN 0.468 8.882 8.300 0.368 0.108 0.447 376 I N 2.456 123.001 120.570 -0.042 0.000 2.307 376 I HA 0.242 4.384 4.170 -0.047 0.000 0.289 376 I C -1.012 175.154 176.117 0.083 0.000 1.021 376 I CA -1.577 59.680 61.300 -0.072 0.000 1.224 376 I CB -0.342 37.444 38.000 -0.357 0.000 1.376 376 I HN 0.803 8.947 8.210 -0.110 0.000 0.470 377 H N 8.309 127.424 119.070 0.076 0.000 2.562 377 H HA 0.287 4.988 4.556 0.242 0.000 0.314 377 H C -1.325 174.041 175.328 0.063 0.000 1.079 377 H CA -0.876 55.253 56.048 0.135 0.000 1.349 377 H CB 1.779 31.585 29.762 0.075 0.000 1.432 377 H HN 0.664 9.095 8.280 0.252 0.000 0.479 378 F N 3.685 123.732 119.950 0.162 0.000 2.443 378 F HA 0.018 4.635 4.527 0.150 0.000 0.335 378 F C -0.382 175.495 175.800 0.130 0.000 1.104 378 F CA -0.478 57.609 58.000 0.144 0.000 1.013 378 F CB 2.398 41.480 39.000 0.135 0.000 1.136 378 F HN 0.378 8.968 8.300 0.483 0.000 0.470 379 D N 1.240 121.778 120.400 0.229 0.000 2.190 379 D HA -0.263 4.637 4.640 0.135 -0.179 0.200 379 D C 0.177 176.582 176.300 0.175 0.000 0.992 379 D CA 2.409 56.508 54.000 0.163 0.000 0.854 379 D CB 1.207 42.077 40.800 0.116 0.000 0.936 379 D HN 0.114 8.582 8.370 0.164 0.000 0.462 380 E N -5.576 114.760 120.200 0.228 0.000 2.367 380 E HA 0.296 4.724 4.350 0.130 0.000 0.273 380 E C -0.794 175.902 176.600 0.162 0.000 0.903 380 E CA -1.298 55.201 56.400 0.165 0.000 0.764 380 E CB 2.971 32.751 29.700 0.133 0.000 1.252 380 E HN -0.476 8.048 8.360 0.321 0.028 0.446 381 R N 1.567 122.124 120.500 0.093 0.000 2.152 381 R HA -0.325 4.056 4.340 0.068 0.000 0.232 381 R C 1.146 177.461 176.300 0.026 0.000 1.117 381 R CA 3.565 59.696 56.100 0.050 0.000 0.981 381 R CB -0.184 30.118 30.300 0.003 0.000 0.870 381 R HN 0.662 8.978 8.270 0.077 0.000 0.451 382 D N -2.151 118.273 120.400 0.039 0.000 2.091 382 D HA -0.060 4.588 4.640 0.012 0.000 0.199 382 D C 1.865 178.160 176.300 -0.007 0.000 0.980 382 D CA 3.124 57.139 54.000 0.024 0.000 0.831 382 D CB -0.898 39.929 40.800 0.046 0.000 0.987 382 D HN 0.120 8.496 8.370 0.059 0.030 0.460 383 G N -1.751 107.096 108.800 0.077 0.000 2.550 383 G HA2 -0.280 3.797 3.960 0.195 0.000 0.222 383 G HA3 -0.280 3.964 3.960 0.474 0.000 0.222 383 G C 0.806 175.435 174.900 -0.451 0.000 1.113 383 G CA 2.060 47.256 45.100 0.160 0.000 0.748 383 G HN 0.184 8.552 8.290 0.131 0.000 0.585 384 A N 1.519 123.861 122.820 -0.796 0.000 1.843 384 A HA -0.310 2.355 4.320 -2.759 0.000 0.213 384 A C 1.482 178.728 177.584 -0.564 0.000 1.202 384 A CA 2.378 53.649 52.037 -1.277 0.000 0.607 384 A CB -0.153 18.492 19.000 -0.593 0.000 0.847 384 A HN -0.788 7.134 8.150 -0.321 0.035 0.445 385 V N -0.267 119.537 119.914 -0.184 0.000 2.357 385 V HA -0.619 3.511 4.120 0.017 0.000 0.257 385 V C 2.037 178.014 176.094 -0.196 0.000 1.082 385 V CA 4.624 66.891 62.300 -0.054 0.000 1.078 385 V CB -0.404 31.459 31.823 0.067 0.000 0.663 385 V HN -0.606 7.530 8.190 -0.090 0.000 0.455 386 K N -0.548 119.713 120.400 -0.232 0.000 1.980 386 K HA -0.308 3.913 4.320 -0.166 0.000 0.208 386 K C 1.565 177.798 176.600 -0.611 0.000 1.043 386 K CA 2.693 58.832 56.287 -0.247 0.000 0.938 386 K CB -0.222 32.245 32.500 -0.056 0.000 0.724 386 K HN -0.537 7.562 8.250 -0.215 0.021 0.438 387 A N -1.892 120.419 122.820 -0.849 0.000 2.131 387 A HA -0.280 2.148 4.320 -3.153 0.000 0.220 387 A C 1.970 179.100 177.584 -0.757 0.000 1.158 387 A CA 2.704 53.906 52.037 -1.392 0.000 0.665 387 A CB -0.583 18.171 19.000 -0.409 0.000 0.795 387 A HN -0.660 7.150 8.150 -0.566 0.000 0.460 388 M N -0.320 118.977 119.600 -0.506 0.000 2.102 388 M HA -0.278 4.067 4.480 -0.224 0.000 0.259 388 M C 1.208 177.313 176.300 -0.325 0.000 1.083 388 M CA 3.865 58.947 55.300 -0.364 0.000 1.141 388 M CB 0.492 32.798 32.600 -0.490 0.000 1.318 388 M HN 0.504 8.311 8.290 -0.523 0.169 0.421 389 E N -2.573 117.448 120.200 -0.299 0.000 2.516 389 E HA -0.168 4.074 4.350 -0.179 0.000 0.199 389 E C 1.618 178.105 176.600 -0.188 0.000 1.069 389 E CA 1.756 58.035 56.400 -0.202 0.000 0.876 389 E CB -0.434 29.183 29.700 -0.139 0.000 0.843 389 E HN -0.316 7.859 8.360 -0.307 0.000 0.530 390 E N -3.087 116.931 120.200 -0.304 0.000 2.244 390 E HA 0.004 4.302 4.350 -0.087 0.000 0.196 390 E C 0.331 176.830 176.600 -0.169 0.000 0.939 390 E CA 0.734 56.998 56.400 -0.227 0.000 0.884 390 E CB 0.889 30.359 29.700 -0.382 0.000 0.850 390 E HN -0.379 7.602 8.360 -0.439 0.115 0.481 391 M N -4.558 114.855 119.600 -0.311 0.000 2.567 391 M HA 0.062 4.477 4.480 -0.109 0.000 0.261 391 M C -0.510 175.720 176.300 -0.117 0.000 1.180 391 M CA -0.839 54.333 55.300 -0.213 0.000 1.143 391 M CB 1.821 34.151 32.600 -0.451 0.000 1.319 391 M HN -0.649 7.264 8.290 -0.464 0.098 0.490 392 N N 1.055 119.678 118.700 -0.128 0.000 2.182 392 N HA -0.379 4.330 4.740 -0.052 0.000 0.283 392 N C 0.964 176.442 175.510 -0.055 0.000 1.380 392 N CA 2.069 55.069 53.050 -0.083 0.000 0.874 392 N CB -0.526 37.889 38.487 -0.120 0.000 1.190 392 N HN -0.131 8.026 8.380 -0.192 0.107 0.494 393 G N 5.057 113.840 108.800 -0.029 0.000 2.212 393 G HA2 -0.418 3.652 3.960 -0.012 0.000 0.255 393 G HA3 -0.418 3.528 3.960 -0.023 0.000 0.255 393 G C -0.930 173.961 174.900 -0.015 0.000 1.062 393 G CA 0.366 45.454 45.100 -0.019 0.000 0.815 393 G HN 0.363 8.643 8.290 -0.018 0.000 0.497 394 K N -0.745 119.649 120.400 -0.011 0.000 2.123 394 K HA 0.195 4.510 4.320 -0.009 0.000 0.259 394 K C -1.207 175.396 176.600 0.004 0.000 0.960 394 K CA -2.378 53.904 56.287 -0.007 0.000 0.872 394 K CB 2.173 34.664 32.500 -0.015 0.000 1.079 394 K HN -0.432 7.813 8.250 -0.007 0.000 0.440 395 D N 2.359 122.762 120.400 0.004 0.000 2.498 395 D HA 0.014 4.774 4.640 0.008 -0.115 0.229 395 D C -0.221 176.087 176.300 0.012 0.000 1.188 395 D CA 0.145 54.149 54.000 0.007 0.000 1.028 395 D CB -0.263 40.540 40.800 0.004 0.000 1.087 395 D HN 0.328 8.699 8.370 0.001 0.000 0.510 396 L N 6.338 127.573 121.223 0.021 0.000 2.283 396 L HA 0.194 4.551 4.340 0.028 0.000 0.287 396 L C -0.129 176.756 176.870 0.025 0.000 1.073 396 L CA -0.212 54.647 54.840 0.031 0.000 0.822 396 L CB 0.612 42.704 42.059 0.056 0.000 1.186 396 L HN 0.436 8.586 8.230 0.022 0.093 0.436 397 E N 3.231 123.444 120.200 0.020 0.000 2.791 397 E HA -0.295 4.063 4.350 0.013 0.000 0.271 397 E C -0.493 176.114 176.600 0.012 0.000 1.044 397 E CA 1.006 57.416 56.400 0.016 0.000 0.814 397 E CB -2.022 27.688 29.700 0.018 0.000 1.400 397 E HN 0.993 9.364 8.360 0.019 0.000 0.423 398 G N -5.604 103.203 108.800 0.011 0.000 2.141 398 G HA2 -0.334 3.887 3.960 0.007 0.000 0.242 398 G HA3 -0.334 3.631 3.960 0.007 0.000 0.242 398 G C -0.780 174.126 174.900 0.009 0.000 0.982 398 G CA 0.095 45.200 45.100 0.008 0.000 0.662 398 G HN -0.278 8.072 8.290 0.011 -0.054 0.527 399 E N 0.337 120.543 120.200 0.011 0.000 2.246 399 E HA 0.253 4.609 4.350 0.009 0.000 0.266 399 E C -1.641 174.966 176.600 0.012 0.000 0.880 399 E CA -2.066 54.341 56.400 0.011 0.000 0.762 399 E CB 3.104 32.811 29.700 0.013 0.000 1.180 399 E HN -0.403 7.778 8.360 0.014 0.188 0.416 400 N N 4.676 123.382 118.700 0.008 0.000 2.421 400 N HA 0.034 4.921 4.740 0.007 -0.143 0.260 400 N C 0.163 175.677 175.510 0.007 0.000 1.173 400 N CA 0.639 53.693 53.050 0.006 0.000 0.960 400 N CB -0.365 38.124 38.487 0.002 0.000 1.273 400 N HN 0.293 8.678 8.380 0.007 0.000 0.497 401 I N -1.869 118.708 120.570 0.012 0.000 2.638 401 I HA 0.118 4.415 4.170 -0.002 -0.128 0.286 401 I C -0.824 175.293 176.117 0.001 0.000 1.088 401 I CA -0.918 60.388 61.300 0.009 0.000 1.397 401 I CB 1.169 39.190 38.000 0.035 0.000 1.414 401 I HN -0.073 8.148 8.210 0.019 0.000 0.566 402 E N 3.303 123.493 120.200 -0.017 0.000 2.151 402 E HA 0.341 4.683 4.350 -0.014 0.000 0.275 402 E C -1.755 174.828 176.600 -0.029 0.000 0.936 402 E CA -1.724 54.667 56.400 -0.015 0.000 0.777 402 E CB 2.860 32.562 29.700 0.003 0.000 1.108 402 E HN -0.339 8.001 8.360 -0.034 0.000 0.401 403 I N 5.442 125.994 120.570 -0.030 0.000 2.362 403 I HA 0.549 4.917 4.170 -0.058 -0.233 0.289 403 I C -0.588 175.476 176.117 -0.089 0.000 0.994 403 I CA -1.616 59.653 61.300 -0.052 0.000 1.158 403 I CB 1.227 39.204 38.000 -0.038 0.000 1.315 403 I HN 0.352 8.540 8.210 -0.037 0.000 0.451 404 V N 0.776 120.670 119.914 -0.033 0.000 2.760 404 V HA 0.407 4.428 4.120 -0.166 0.000 0.309 404 V C -0.887 175.197 176.094 -0.017 0.000 1.077 404 V CA -2.743 59.523 62.300 -0.057 0.000 0.910 404 V CB 3.259 35.094 31.823 0.021 0.000 1.008 404 V HN 0.374 8.592 8.190 0.047 0.000 0.424 405 F N 5.275 125.229 119.950 0.007 0.000 2.506 405 F HA -0.144 4.387 4.527 0.007 0.000 0.387 405 F C 0.535 176.340 175.800 0.007 0.000 1.053 405 F CA 1.169 59.170 58.000 0.002 0.000 1.083 405 F CB -1.368 37.622 39.000 -0.017 0.000 1.010 405 F HN 0.599 8.811 8.300 -0.146 0.000 0.551 406 A N 6.393 129.362 122.820 0.248 0.000 2.406 406 A HA -0.094 4.266 4.320 0.068 0.000 0.243 406 A C -0.936 176.735 177.584 0.145 0.000 1.082 406 A CA -0.071 52.077 52.037 0.185 0.000 0.786 406 A CB 0.646 19.860 19.000 0.356 0.000 1.029 406 A HN -0.347 7.969 8.150 0.276 0.000 0.495 407 K N 1.769 122.225 120.400 0.092 0.000 2.237 407 K HA 0.071 4.414 4.320 0.039 0.000 0.270 407 K C -1.354 175.283 176.600 0.062 0.000 1.015 407 K CA -1.545 54.773 56.287 0.053 0.000 0.949 407 K CB -0.324 32.187 32.500 0.018 0.000 0.976 407 K HN 0.064 8.359 8.250 0.075 0.000 0.472 408 P HA 0.168 4.616 4.420 0.046 0.000 0.271 408 P C -1.961 175.354 177.300 0.025 0.000 1.218 408 P CA -1.732 61.387 63.100 0.031 0.000 0.780 408 P CB -0.365 31.343 31.700 0.012 0.000 0.901 409 P HA -0.025 4.400 4.420 0.009 0.000 0.266 409 P C -1.890 175.417 177.300 0.010 0.000 1.419 409 P CA -0.176 62.933 63.100 0.016 0.000 1.112 409 P CB -0.535 31.177 31.700 0.021 0.000 1.438 410 D N 5.400 125.803 120.400 0.006 0.000 2.421 410 D HA 0.173 4.815 4.640 0.003 0.000 0.254 410 D C -0.970 175.330 176.300 0.000 0.000 1.238 410 D CA -1.058 52.943 54.000 0.003 0.000 0.919 410 D CB 0.487 41.287 40.800 0.001 0.000 1.152 410 D HN -0.286 8.087 8.370 0.005 0.000 0.552 411 Q N 1.151 120.951 119.800 -0.000 0.000 2.379 411 Q HA 0.278 4.617 4.340 -0.002 0.000 0.278 411 Q C -1.073 174.927 176.000 -0.001 0.000 1.068 411 Q CA -0.305 55.497 55.803 -0.001 0.000 0.816 411 Q CB 1.464 30.201 28.738 -0.002 0.000 1.387 411 Q HN 0.386 8.656 8.270 0.000 0.000 0.413 412 K N 0.136 120.535 120.400 -0.002 0.000 2.685 412 K HA 0.083 4.402 4.320 -0.002 0.000 0.290 412 K C -1.287 175.312 176.600 -0.002 0.000 1.018 412 K CA -0.410 55.876 56.287 -0.002 0.000 0.860 412 K CB 0.780 33.280 32.500 -0.002 0.000 1.498 412 K HN 0.167 8.415 8.250 -0.002 0.000 0.390 413 R N 1.309 121.808 120.500 -0.001 0.000 2.402 413 R HA 0.218 4.557 4.340 -0.001 0.000 0.290 413 R C -0.874 175.425 176.300 -0.001 0.000 1.321 413 R CA -0.444 55.655 56.100 -0.001 0.000 1.283 413 R CB -0.643 29.657 30.300 -0.001 0.000 1.111 413 R HN 0.309 8.579 8.270 -0.001 0.000 0.578 414 K N 2.993 123.392 120.400 -0.002 0.000 2.205 414 K HA 0.076 4.396 4.320 -0.002 0.000 0.279 414 K C -0.346 176.253 176.600 -0.002 0.000 1.027 414 K CA 0.137 56.423 56.287 -0.002 0.000 0.932 414 K CB 0.812 33.311 32.500 -0.002 0.000 1.032 414 K HN 0.232 8.481 8.250 -0.002 0.000 0.466 415 E N 2.516 122.715 120.200 -0.001 0.000 2.478 415 E HA 0.102 4.451 4.350 -0.001 0.000 0.293 415 E C -1.722 174.878 176.600 -0.001 0.000 1.011 415 E CA 0.201 56.600 56.400 -0.001 0.000 0.834 415 E CB 1.195 30.894 29.700 -0.001 0.000 1.226 415 E HN 0.144 8.503 8.360 -0.001 0.000 0.419 416 R N 3.975 124.474 120.500 -0.001 0.000 2.658 416 R HA 0.346 4.685 4.340 -0.001 0.000 0.287 416 R C -2.198 174.102 176.300 -0.001 0.000 1.209 416 R CA 0.108 56.208 56.100 -0.001 0.000 1.046 416 R CB 0.763 31.062 30.300 -0.001 0.000 1.247 416 R HN 0.527 8.796 8.270 -0.001 0.000 0.405 417 K N 4.238 124.637 120.400 -0.001 0.000 2.533 417 K HA 0.290 4.610 4.320 -0.001 0.000 0.272 417 K C -1.789 174.811 176.600 -0.001 0.000 0.985 417 K CA -0.562 55.725 56.287 -0.001 0.000 0.876 417 K CB 1.488 33.987 32.500 -0.001 0.000 1.452 417 K HN 0.327 8.577 8.250 -0.001 0.000 0.439 418 A N 1.922 124.741 122.820 -0.001 0.000 2.530 418 A HA 0.293 4.612 4.320 -0.001 0.000 0.279 418 A C -1.364 176.220 177.584 -0.001 0.000 1.109 418 A CA 0.475 52.512 52.037 -0.001 0.000 0.763 418 A CB 0.422 19.422 19.000 -0.001 0.000 1.257 418 A HN 0.312 8.462 8.150 -0.001 0.000 0.424 419 Q N 1.116 120.915 119.800 -0.001 0.000 2.331 419 Q HA 0.100 4.440 4.340 -0.001 0.000 0.249 419 Q C -1.689 174.310 176.000 -0.001 0.000 0.913 419 Q CA 0.446 56.249 55.803 -0.001 0.000 0.874 419 Q CB 1.705 30.442 28.738 -0.001 0.000 1.384 419 Q HN 0.124 8.394 8.270 -0.001 0.000 0.427 420 R N 3.325 123.825 120.500 -0.000 0.000 2.536 420 R HA 0.403 4.743 4.340 -0.000 0.000 0.269 420 R C -2.357 173.943 176.300 -0.000 0.000 1.113 420 R CA -0.058 56.041 56.100 -0.000 0.000 0.948 420 R CB 2.188 32.487 30.300 -0.000 0.000 1.237 420 R HN 0.584 8.854 8.270 -0.001 0.000 0.441 421 Q N 3.465 123.265 119.800 -0.000 0.000 2.503 421 Q HA 0.162 4.501 4.340 -0.000 0.000 0.268 421 Q C -2.301 173.699 176.000 -0.000 0.000 0.982 421 Q CA -0.167 55.636 55.803 -0.000 0.000 0.907 421 Q CB 2.445 31.183 28.738 -0.000 0.000 1.467 421 Q HN 0.343 8.613 8.270 -0.000 0.000 0.394 422 A N 3.167 125.987 122.820 -0.000 0.000 2.414 422 A HA 0.420 4.740 4.320 -0.000 0.000 0.286 422 A C -1.132 176.451 177.584 -0.000 0.000 1.073 422 A CA 0.319 52.356 52.037 -0.000 0.000 0.727 422 A CB 1.001 20.001 19.000 -0.000 0.000 1.215 422 A HN 0.388 8.537 8.150 -0.000 0.000 0.430 423 A N 3.064 125.884 122.820 -0.000 0.000 2.838 423 A HA 0.284 4.604 4.320 -0.000 0.000 0.337 423 A C 0.205 177.789 177.584 -0.000 0.000 1.383 423 A CA -0.342 51.695 52.037 -0.000 0.000 0.985 423 A CB -0.812 18.188 19.000 -0.000 0.000 1.157 423 A HN 0.447 8.597 8.150 -0.000 0.000 0.497 424 S N 2.753 118.453 115.700 -0.000 0.000 2.338 424 S HA -0.196 4.274 4.470 -0.000 0.000 0.218 424 S C 0.452 175.052 174.600 -0.000 0.000 1.032 424 S CA 0.471 58.670 58.200 -0.000 0.000 0.999 424 S CB 0.376 63.575 63.200 -0.000 0.000 0.905 424 S HN 0.136 8.445 8.310 -0.000 0.000 0.439 425 G N 3.070 111.870 108.800 -0.000 0.000 2.220 425 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.248 425 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.248 425 G C -1.844 173.056 174.900 -0.000 0.000 0.791 425 G CA -0.467 44.632 45.100 -0.000 0.000 1.197 425 G HN 0.122 8.412 8.290 -0.000 0.000 0.336 426 P HA 0.113 4.533 4.420 -0.000 0.000 0.275 426 P C -1.092 176.208 177.300 -0.000 0.000 1.270 426 P CA -0.523 62.577 63.100 -0.000 0.000 0.791 426 P CB 0.799 32.499 31.700 -0.000 0.000 1.089 427 S N -1.783 113.917 115.700 -0.000 0.000 2.595 427 S HA 0.389 4.859 4.470 -0.000 0.000 0.270 427 S C -1.516 173.084 174.600 -0.000 0.000 1.145 427 S CA -0.514 57.686 58.200 -0.000 0.000 0.825 427 S CB 1.547 64.747 63.200 -0.000 0.000 1.107 427 S HN 0.300 8.610 8.310 -0.000 0.000 0.461 428 S N 0.136 115.836 115.700 -0.000 0.000 2.704 428 S HA 0.758 5.228 4.470 -0.000 0.000 0.296 428 S C -0.471 174.129 174.600 -0.000 0.000 1.138 428 S CA -1.029 57.171 58.200 -0.000 0.000 0.875 428 S CB 1.572 64.772 63.200 -0.000 0.000 1.151 428 S HN 0.661 8.971 8.310 -0.000 0.000 0.500 429 G N 0.000 108.800 108.800 -0.000 0.000 5.446 429 G HA2 0.000 nan 3.960 nan 0.000 0.244 429 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 429 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 429 G HN 0.000 8.290 8.290 -0.000 0.000 0.925