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 2rok_1_A DATA FIRST_RESID 423 DATA SEQUENCE GSSGSSGGPD LQPKRDHVLH VTFPKEWKTS DLYQLFSAFG NIQISWIDDT DATA SEQUENCE SAFVSLSQPE QVQIAVNTSK YAESYRIQTY AEYVGKKQKG KQVKSGPSSG 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 423 G HA2 0.000 nan 3.960 nan 0.000 0.244 423 G HA3 0.000 3.944 3.960 -0.027 0.000 0.244 423 G C 0.000 174.889 174.900 -0.019 0.000 0.946 423 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 424 S N 1.633 117.323 115.700 -0.016 0.000 2.465 424 S HA -0.202 4.261 4.470 -0.012 0.000 0.241 424 S C 1.766 176.360 174.600 -0.011 0.000 1.000 424 S CA 2.332 60.525 58.200 -0.012 0.000 0.964 424 S CB -0.196 62.997 63.200 -0.011 0.000 0.763 424 S HN 0.324 8.623 8.310 -0.018 0.000 0.512 425 S N -0.585 115.108 115.700 -0.012 0.000 2.440 425 S HA -0.129 4.335 4.470 -0.009 0.000 0.238 425 S C 1.126 175.720 174.600 -0.010 0.000 1.010 425 S CA 0.831 59.025 58.200 -0.011 0.000 0.972 425 S CB 0.182 63.374 63.200 -0.013 0.000 0.774 425 S HN -0.092 8.152 8.310 -0.015 0.057 0.501 426 G N 0.889 109.682 108.800 -0.011 0.000 3.732 426 G HA2 -0.129 3.825 3.960 -0.009 0.000 0.220 426 G HA3 -0.129 3.825 3.960 -0.009 0.000 0.220 426 G C -1.546 173.348 174.900 -0.011 0.000 0.903 426 G CA -0.440 44.654 45.100 -0.010 0.000 0.896 426 G HN -0.195 8.047 8.290 -0.013 0.040 0.685 427 S N -0.176 115.516 115.700 -0.013 0.000 2.537 427 S HA 0.364 4.827 4.470 -0.013 0.000 0.271 427 S C -1.377 173.213 174.600 -0.018 0.000 1.148 427 S CA -1.060 57.132 58.200 -0.014 0.000 0.868 427 S CB 1.149 64.341 63.200 -0.014 0.000 1.115 427 S HN -0.314 7.987 8.310 -0.015 0.000 0.461 428 S N 2.541 118.231 115.700 -0.017 0.000 2.603 428 S HA 0.186 4.642 4.470 -0.023 0.000 0.232 428 S C 1.213 175.801 174.600 -0.020 0.000 1.016 428 S CA -0.308 57.880 58.200 -0.020 0.000 0.976 428 S CB 0.870 64.060 63.200 -0.018 0.000 0.921 428 S HN 0.540 8.841 8.310 -0.015 0.000 0.516 429 G N 1.781 110.570 108.800 -0.018 0.000 2.284 429 G HA2 -0.231 3.719 3.960 -0.017 0.000 0.216 429 G HA3 -0.231 3.718 3.960 -0.018 0.000 0.216 429 G C -0.644 174.248 174.900 -0.013 0.000 1.009 429 G CA -0.424 44.666 45.100 -0.017 0.000 0.625 429 G HN -0.310 7.970 8.290 -0.017 0.000 0.501 430 G N -1.746 107.047 108.800 -0.012 0.000 2.320 430 G HA2 -0.004 3.951 3.960 -0.008 0.000 0.297 430 G HA3 -0.004 4.046 3.960 -0.008 -0.095 0.297 430 G C -3.050 171.845 174.900 -0.009 0.000 1.344 430 G CA 0.247 45.342 45.100 -0.009 0.000 0.851 430 G HN -0.735 7.476 8.290 -0.013 0.072 0.567 431 P HA 0.059 4.475 4.420 -0.007 0.000 0.241 431 P C -0.680 176.616 177.300 -0.006 0.000 1.191 431 P CA -0.133 62.963 63.100 -0.006 0.000 0.771 431 P CB 0.385 32.082 31.700 -0.005 0.000 0.929 432 D N 0.329 120.726 120.400 -0.006 0.000 2.363 432 D HA -0.131 4.506 4.640 -0.004 0.000 0.240 432 D C -0.269 176.028 176.300 -0.006 0.000 1.236 432 D CA 0.225 54.222 54.000 -0.005 0.000 0.927 432 D CB 1.363 42.160 40.800 -0.005 0.000 1.150 432 D HN -0.431 7.873 8.370 -0.006 0.062 0.458 433 L N -0.398 120.822 121.223 -0.005 0.000 3.202 433 L HA 0.225 4.560 4.340 -0.008 0.000 0.278 433 L C 0.125 176.992 176.870 -0.005 0.000 1.268 433 L CA -0.902 53.935 54.840 -0.005 0.000 1.034 433 L CB -0.557 41.500 42.059 -0.004 0.000 1.407 433 L HN -0.136 8.091 8.230 -0.004 0.000 0.581 434 Q N 1.435 121.232 119.800 -0.005 0.000 2.474 434 Q HA -0.025 4.315 4.340 -0.000 0.000 0.256 434 Q C -1.501 174.494 176.000 -0.008 0.000 1.048 434 Q CA -0.868 54.933 55.803 -0.003 0.000 0.922 434 Q CB -0.517 28.219 28.738 -0.003 0.000 1.288 434 Q HN -0.668 7.798 8.270 -0.006 -0.199 0.484 435 P HA -0.069 4.338 4.420 -0.022 0.000 0.269 435 P C -1.092 176.187 177.300 -0.035 0.000 1.211 435 P CA 0.227 63.316 63.100 -0.018 0.000 0.781 435 P CB 0.314 32.013 31.700 -0.002 0.000 0.877 436 K N -1.454 118.899 120.400 -0.078 0.000 2.619 436 K HA 0.240 4.552 4.320 -0.013 0.000 0.201 436 K C -0.745 175.774 176.600 -0.134 0.000 1.090 436 K CA -0.085 56.161 56.287 -0.068 0.000 1.063 436 K CB 0.923 33.383 32.500 -0.065 0.000 0.810 436 K HN -0.191 7.991 8.250 -0.113 0.000 0.506 437 R N -0.369 119.971 120.500 -0.266 0.000 2.590 437 R HA 0.236 4.120 4.340 -0.760 0.000 0.410 437 R C 0.125 176.206 176.300 -0.366 0.000 1.010 437 R CA -0.747 55.019 56.100 -0.556 0.000 1.155 437 R CB 0.549 30.229 30.300 -1.034 0.000 1.455 437 R HN -0.259 7.900 8.270 -0.184 0.000 0.567 438 D N -0.551 119.774 120.400 -0.124 0.000 2.309 438 D HA -0.263 4.364 4.640 -0.022 0.000 0.212 438 D C 0.277 176.567 176.300 -0.017 0.000 0.968 438 D CA 2.236 56.221 54.000 -0.026 0.000 0.882 438 D CB 0.184 41.003 40.800 0.033 0.000 0.918 438 D HN 0.381 8.724 8.370 -0.045 0.000 0.503 439 H N -7.706 111.314 119.070 -0.082 0.000 2.517 439 H HA 0.093 4.602 4.556 -0.077 0.000 0.282 439 H C -1.255 174.006 175.328 -0.111 0.000 1.023 439 H CA -1.019 54.975 56.048 -0.089 0.000 1.169 439 H CB -0.887 28.822 29.762 -0.089 0.000 1.454 439 H HN -0.293 7.866 8.280 -0.130 0.043 0.556 440 V N 0.189 119.853 119.914 -0.417 0.000 2.680 440 V HA 0.490 4.572 4.120 -0.287 -0.133 0.309 440 V C -1.730 174.317 176.094 -0.078 0.000 1.052 440 V CA -1.456 60.652 62.300 -0.320 0.000 0.908 440 V CB 2.830 34.362 31.823 -0.484 0.000 1.001 440 V HN -0.331 7.457 8.190 -0.382 0.173 0.431 441 L N 2.497 123.698 121.223 -0.037 0.000 2.313 441 L HA 0.665 5.188 4.340 0.109 -0.118 0.268 441 L C -1.497 175.500 176.870 0.212 0.000 1.010 441 L CA -1.857 53.017 54.840 0.057 0.000 0.814 441 L CB 3.303 45.323 42.059 -0.066 0.000 1.304 441 L HN 0.867 8.917 8.230 -0.120 0.107 0.441 442 H N 1.490 120.617 119.070 0.095 0.000 2.538 442 H HA 0.632 5.247 4.556 -0.156 -0.153 0.353 442 H C -1.873 173.414 175.328 -0.068 0.000 1.109 442 H CA -1.878 54.132 56.048 -0.063 0.000 1.192 442 H CB 3.688 33.364 29.762 -0.144 0.000 1.555 442 H HN 0.861 9.165 8.280 0.212 0.104 0.518 443 V N 6.869 126.284 119.914 -0.832 0.000 2.709 443 V HA 0.686 4.872 4.120 -0.178 -0.173 0.308 443 V C -1.446 174.208 176.094 -0.734 0.000 1.062 443 V CA -1.444 60.612 62.300 -0.407 0.000 0.901 443 V CB 3.819 35.650 31.823 0.013 0.000 1.003 443 V HN 0.834 8.333 8.190 -1.152 0.000 0.425 444 T N 7.573 121.818 114.554 -0.516 0.000 2.861 444 T HA 0.904 4.760 4.350 -1.114 -0.175 0.287 444 T C -1.144 173.223 174.700 -0.556 0.000 1.003 444 T CA -1.112 60.576 62.100 -0.687 0.000 0.977 444 T CB 2.119 70.796 68.868 -0.318 0.000 0.996 444 T HN 0.709 8.806 8.240 -0.238 0.000 0.448 445 F N 0.299 120.083 119.950 -0.277 0.000 2.693 445 F HA 0.582 4.817 4.527 -0.486 0.000 0.309 445 F C -3.146 172.526 175.800 -0.213 0.000 1.129 445 F CA -2.921 54.800 58.000 -0.466 0.000 0.948 445 F CB -0.261 38.166 39.000 -0.955 0.000 1.315 445 F HN 0.699 8.228 8.300 -1.286 0.000 0.447 446 P HA -0.002 4.508 4.420 0.151 0.000 0.266 446 P C -0.119 177.417 177.300 0.393 0.000 1.193 446 P CA -0.614 62.632 63.100 0.243 0.000 0.770 446 P CB 0.521 32.403 31.700 0.303 0.000 0.836 447 K N 0.644 121.209 120.400 0.274 0.000 2.360 447 K HA -0.302 4.407 4.320 0.318 -0.198 0.201 447 K C 0.142 176.889 176.600 0.245 0.000 1.046 447 K CA 2.202 58.642 56.287 0.254 0.000 0.940 447 K CB -0.229 32.357 32.500 0.143 0.000 0.748 447 K HN 0.278 8.643 8.250 0.191 0.000 0.465 448 E N -2.104 118.255 120.200 0.265 0.000 2.435 448 E HA -0.031 4.394 4.350 0.126 0.000 0.195 448 E C -0.084 176.643 176.600 0.212 0.000 1.029 448 E CA -0.057 56.460 56.400 0.196 0.000 0.865 448 E CB -0.052 29.742 29.700 0.156 0.000 0.833 448 E HN -0.290 8.188 8.360 0.298 0.061 0.510 449 W N -0.230 121.102 121.300 0.054 0.000 2.170 449 W HA -0.181 4.592 4.660 -0.048 -0.142 0.342 449 W C 0.503 176.983 176.519 -0.065 0.000 1.294 449 W CA 1.642 58.948 57.345 -0.065 0.000 1.246 449 W CB 0.469 29.771 29.460 -0.263 0.000 1.156 449 W HN -0.464 8.051 8.180 0.630 0.043 0.572 450 K N 1.079 121.537 120.400 0.096 0.000 2.395 450 K HA 0.415 4.859 4.320 0.207 0.000 0.245 450 K C 0.746 177.477 176.600 0.218 0.000 1.017 450 K CA -1.547 54.831 56.287 0.151 0.000 0.852 450 K CB 3.121 35.650 32.500 0.047 0.000 1.311 450 K HN 0.158 8.678 8.250 -0.060 -0.306 0.452 451 T N 3.413 118.185 114.554 0.362 0.000 2.737 451 T HA -0.430 4.025 4.350 0.175 0.000 0.269 451 T C 1.989 176.834 174.700 0.241 0.000 1.040 451 T CA 3.962 66.241 62.100 0.298 0.000 1.142 451 T CB -0.116 68.987 68.868 0.391 0.000 0.861 451 T HN 0.357 8.849 8.240 0.420 0.000 0.456 452 S N 0.842 116.656 115.700 0.190 0.000 2.368 452 S HA -0.281 4.337 4.470 0.247 0.000 0.224 452 S C 1.913 176.540 174.600 0.045 0.000 1.029 452 S CA 3.151 61.436 58.200 0.141 0.000 0.988 452 S CB -0.406 62.821 63.200 0.046 0.000 0.838 452 S HN 0.159 8.554 8.310 0.158 0.010 0.462 453 D N 2.611 122.960 120.400 -0.086 0.000 2.178 453 D HA -0.200 4.251 4.640 -0.316 0.000 0.201 453 D C 2.130 178.377 176.300 -0.089 0.000 0.980 453 D CA 3.022 56.847 54.000 -0.291 0.000 0.842 453 D CB -0.248 40.098 40.800 -0.757 0.000 0.948 453 D HN -0.580 7.660 8.370 -0.067 0.090 0.472 454 L N -0.047 121.213 121.223 0.061 0.000 2.044 454 L HA -0.349 4.144 4.340 0.254 0.000 0.205 454 L C 2.051 179.007 176.870 0.142 0.000 1.075 454 L CA 3.210 58.127 54.840 0.128 0.000 0.747 454 L CB -0.110 41.920 42.059 -0.048 0.000 0.903 454 L HN -0.367 7.769 8.230 0.044 0.120 0.435 455 Y N -2.327 118.037 120.300 0.107 0.000 2.207 455 Y HA -0.505 4.135 4.550 0.151 0.000 0.287 455 Y C 2.434 178.374 175.900 0.067 0.000 1.156 455 Y CA 3.723 61.883 58.100 0.099 0.000 1.182 455 Y CB -0.468 38.023 38.460 0.051 0.000 0.979 455 Y HN 0.255 8.630 8.280 0.158 0.000 0.521 456 Q N -1.604 118.285 119.800 0.148 0.000 2.119 456 Q HA -0.276 4.092 4.340 0.047 0.000 0.201 456 Q C 2.505 178.489 176.000 -0.026 0.000 0.972 456 Q CA 2.414 58.235 55.803 0.031 0.000 0.847 456 Q CB -0.453 28.255 28.738 -0.051 0.000 0.903 456 Q HN -0.315 8.034 8.270 0.131 0.000 0.433 457 L N -0.274 120.904 121.223 -0.075 0.000 2.056 457 L HA -0.220 3.967 4.340 -0.254 0.000 0.207 457 L C 1.367 178.034 176.870 -0.338 0.000 1.078 457 L CA 2.687 57.360 54.840 -0.279 0.000 0.749 457 L CB 0.240 42.048 42.059 -0.418 0.000 0.901 457 L HN -0.353 7.863 8.230 -0.023 0.000 0.433 458 F N -3.733 116.272 119.950 0.092 0.000 2.693 458 F HA 0.118 4.887 4.527 0.404 0.000 0.303 458 F C 1.699 177.611 175.800 0.187 0.000 1.097 458 F CA 0.450 58.590 58.000 0.233 0.000 1.330 458 F CB -0.562 38.544 39.000 0.176 0.000 1.067 458 F HN -0.000 8.405 8.300 0.175 0.000 0.565 459 S N 2.433 118.240 115.700 0.178 0.000 2.419 459 S HA -0.351 4.219 4.470 0.166 0.000 0.235 459 S C 1.626 176.215 174.600 -0.019 0.000 1.019 459 S CA 3.288 61.548 58.200 0.100 0.000 0.982 459 S CB -0.469 62.759 63.200 0.047 0.000 0.789 459 S HN -0.264 7.948 8.310 0.122 0.171 0.490 460 A N 0.691 123.388 122.820 -0.204 0.000 2.178 460 A HA -0.145 3.993 4.320 -0.304 0.000 0.218 460 A C 0.944 178.157 177.584 -0.618 0.000 1.157 460 A CA 2.191 53.929 52.037 -0.500 0.000 0.689 460 A CB -0.493 18.034 19.000 -0.789 0.000 0.787 460 A HN 0.053 8.059 8.150 -0.185 0.033 0.465 461 F N -4.754 115.267 119.950 0.119 0.000 2.729 461 F HA 0.175 4.758 4.527 0.095 0.000 0.315 461 F C -0.236 175.622 175.800 0.097 0.000 1.102 461 F CA -0.870 57.200 58.000 0.116 0.000 1.204 461 F CB 1.035 40.131 39.000 0.160 0.000 1.052 461 F HN -0.566 7.604 8.300 0.072 0.173 0.551 462 G N 0.345 109.264 108.800 0.197 0.000 2.512 462 G HA2 -0.454 3.571 3.960 0.108 0.000 0.240 462 G HA3 -0.454 3.585 3.960 0.132 0.000 0.240 462 G C -1.247 173.759 174.900 0.176 0.000 1.246 462 G CA -0.444 44.746 45.100 0.149 0.000 0.919 462 G HN -0.730 7.642 8.290 0.138 0.000 0.577 463 N N 0.777 119.561 118.700 0.139 0.000 2.454 463 N HA 0.084 4.933 4.740 0.181 0.000 0.254 463 N C -0.272 175.324 175.510 0.142 0.000 1.228 463 N CA 0.299 53.436 53.050 0.145 0.000 0.900 463 N CB 0.604 39.149 38.487 0.097 0.000 1.089 463 N HN 0.051 8.497 8.380 0.111 0.000 0.449 464 I N -4.257 116.405 120.570 0.154 0.000 3.354 464 I HA 0.618 4.893 4.170 0.018 -0.095 0.316 464 I C -1.644 174.484 176.117 0.019 0.000 1.182 464 I CA -1.507 59.821 61.300 0.046 0.000 0.942 464 I CB 3.661 41.642 38.000 -0.032 0.000 1.299 464 I HN -0.152 8.199 8.210 0.235 0.000 0.473 465 Q N -1.445 118.305 119.800 -0.084 0.000 2.421 465 Q HA 0.407 4.719 4.340 -0.046 0.000 0.280 465 Q C -1.831 174.044 176.000 -0.208 0.000 1.085 465 Q CA -1.426 54.322 55.803 -0.093 0.000 0.807 465 Q CB 4.711 33.425 28.738 -0.040 0.000 1.405 465 Q HN -0.135 8.053 8.270 -0.136 0.000 0.419 466 I N 1.489 121.929 120.570 -0.216 0.000 2.533 466 I HA 0.546 4.674 4.170 -0.342 -0.163 0.290 466 I C -0.427 175.546 176.117 -0.241 0.000 1.056 466 I CA -0.879 60.226 61.300 -0.325 0.000 1.057 466 I CB 3.492 41.202 38.000 -0.483 0.000 1.240 466 I HN 0.325 8.454 8.210 -0.136 0.000 0.423 467 S N 6.838 122.405 115.700 -0.222 0.000 2.746 467 S HA 0.383 4.848 4.470 -0.009 0.000 0.273 467 S C -1.360 173.213 174.600 -0.045 0.000 1.172 467 S CA -0.624 57.546 58.200 -0.051 0.000 1.116 467 S CB 1.257 64.509 63.200 0.088 0.000 1.057 467 S HN 0.691 8.859 8.310 -0.237 0.000 0.483 468 W N 6.798 128.142 121.300 0.073 0.000 2.187 468 W HA -0.237 4.446 4.660 0.039 0.000 0.348 468 W C 0.551 177.087 176.519 0.030 0.000 1.282 468 W CA 1.382 58.758 57.345 0.051 0.000 1.271 468 W CB 0.231 29.730 29.460 0.064 0.000 1.170 468 W HN 0.512 8.719 8.180 0.046 0.000 0.583 469 I N -5.671 115.030 120.570 0.218 0.000 4.916 469 I HA 0.329 4.590 4.170 0.151 0.000 0.335 469 I C -0.202 175.981 176.117 0.110 0.000 1.274 469 I CA 0.137 61.500 61.300 0.105 0.000 1.365 469 I CB 2.318 40.268 38.000 -0.083 0.000 1.395 469 I HN -0.133 8.222 8.210 0.242 0.000 0.485 470 D N 0.899 121.392 120.400 0.155 0.000 2.759 470 D HA 0.144 4.837 4.640 0.089 0.000 0.321 470 D C -0.698 175.710 176.300 0.179 0.000 1.267 470 D CA -0.535 53.534 54.000 0.116 0.000 0.933 470 D CB 2.769 43.596 40.800 0.046 0.000 1.431 470 D HN -0.578 7.934 8.370 0.237 0.000 0.504 471 D N -1.869 118.595 120.400 0.106 0.000 2.218 471 D HA -0.189 4.490 4.640 0.065 0.000 0.204 471 D C 0.157 176.619 176.300 0.269 0.000 0.976 471 D CA 2.486 56.559 54.000 0.122 0.000 0.853 471 D CB 0.247 41.086 40.800 0.065 0.000 0.939 471 D HN 0.342 8.752 8.370 0.066 0.000 0.481 472 T N -9.336 105.298 114.554 0.133 0.000 3.058 472 T HA 0.208 4.719 4.350 0.132 -0.081 0.278 472 T C -1.481 172.746 174.700 -0.788 0.000 0.974 472 T CA -0.873 61.164 62.100 -0.104 0.000 0.893 472 T CB 1.084 69.897 68.868 -0.091 0.000 1.138 472 T HN -0.467 7.775 8.240 0.060 0.033 0.529 473 S N 0.087 115.471 115.700 -0.526 0.000 2.570 473 S HA 0.711 4.349 4.470 -1.602 -0.130 0.270 473 S C -2.606 171.840 174.600 -0.257 0.000 1.149 473 S CA -0.424 57.321 58.200 -0.759 0.000 0.837 473 S CB 3.715 66.612 63.200 -0.504 0.000 1.124 473 S HN -1.003 7.277 8.310 -0.050 0.000 0.465 474 A N -1.223 121.337 122.820 -0.434 0.000 2.609 474 A HA 0.434 4.554 4.320 -0.332 0.000 0.291 474 A C -2.822 174.425 177.584 -0.562 0.000 1.096 474 A CA -0.459 51.341 52.037 -0.396 0.000 0.684 474 A CB 3.242 21.974 19.000 -0.446 0.000 1.282 474 A HN 0.385 8.116 8.150 -0.699 0.000 0.412 475 F N -1.859 117.946 119.950 -0.241 0.000 2.377 475 F HA 0.631 5.194 4.527 -0.202 -0.157 0.328 475 F C -0.091 175.527 175.800 -0.305 0.000 1.094 475 F CA -0.943 56.930 58.000 -0.212 0.000 1.093 475 F CB 2.346 41.289 39.000 -0.096 0.000 1.214 475 F HN 0.532 8.623 8.300 -0.173 0.106 0.518 476 V N 0.734 120.569 119.914 -0.130 0.000 2.623 476 V HA 0.466 4.561 4.120 -0.343 -0.181 0.304 476 V C -1.510 174.394 176.094 -0.317 0.000 1.054 476 V CA -1.352 60.726 62.300 -0.370 0.000 0.882 476 V CB 3.773 35.129 31.823 -0.778 0.000 1.002 476 V HN 0.793 8.862 8.190 -0.020 0.109 0.424 477 S N 6.027 121.572 115.700 -0.257 0.000 2.508 477 S HA 0.411 4.765 4.470 -0.194 0.000 0.284 477 S C -0.924 173.590 174.600 -0.143 0.000 1.192 477 S CA -1.013 57.085 58.200 -0.170 0.000 1.070 477 S CB 0.933 64.085 63.200 -0.079 0.000 1.004 477 S HN 0.575 8.627 8.310 -0.252 0.107 0.493 478 L N 4.919 126.095 121.223 -0.077 0.000 2.323 478 L HA 0.351 4.666 4.340 -0.042 0.000 0.265 478 L C -0.068 176.823 176.870 0.035 0.000 1.012 478 L CA -1.237 53.571 54.840 -0.053 0.000 0.820 478 L CB 3.370 45.330 42.059 -0.165 0.000 1.334 478 L HN 0.399 8.608 8.230 -0.036 0.000 0.427 479 S N -1.534 114.181 115.700 0.026 0.000 2.562 479 S HA 0.005 4.463 4.470 -0.020 0.000 0.221 479 S C 0.208 174.804 174.600 -0.007 0.000 0.975 479 S CA 0.883 59.087 58.200 0.008 0.000 0.918 479 S CB 0.506 63.720 63.200 0.023 0.000 0.772 479 S HN 0.414 8.891 8.310 0.041 -0.143 0.531 480 Q N -0.541 119.268 119.800 0.015 0.000 2.418 480 Q HA 0.413 4.753 4.340 0.000 0.000 0.282 480 Q C -2.179 173.836 176.000 0.024 0.000 1.044 480 Q CA -3.324 52.489 55.803 0.016 0.000 0.813 480 Q CB 1.998 30.754 28.738 0.030 0.000 1.428 480 Q HN -0.791 7.439 8.270 0.015 0.050 0.402 481 P HA -0.023 4.411 4.420 0.025 0.000 0.229 481 P C 0.819 178.129 177.300 0.017 0.000 1.160 481 P CA 1.634 64.751 63.100 0.027 0.000 0.777 481 P CB 0.691 32.412 31.700 0.035 0.000 0.814 482 E N -0.856 119.361 120.200 0.027 0.000 2.072 482 E HA -0.317 4.060 4.350 0.044 0.000 0.191 482 E C 1.998 178.627 176.600 0.047 0.000 0.985 482 E CA 3.667 60.093 56.400 0.044 0.000 0.801 482 E CB -0.558 29.176 29.700 0.057 0.000 0.750 482 E HN 0.577 8.927 8.360 0.029 0.028 0.452 483 Q N -1.027 118.784 119.800 0.018 0.000 2.124 483 Q HA -0.285 4.112 4.340 0.095 0.000 0.202 483 Q C 2.638 178.468 176.000 -0.284 0.000 0.977 483 Q CA 2.843 58.593 55.803 -0.089 0.000 0.850 483 Q CB -0.193 28.468 28.738 -0.127 0.000 0.901 483 Q HN -0.565 7.718 8.270 0.021 0.000 0.429 484 V N 0.094 119.906 119.914 -0.170 0.000 2.255 484 V HA -0.509 3.509 4.120 -0.169 0.000 0.247 484 V C 1.647 177.719 176.094 -0.037 0.000 1.051 484 V CA 4.567 66.798 62.300 -0.116 0.000 1.018 484 V CB -0.825 30.964 31.823 -0.057 0.000 0.641 484 V HN -0.683 7.444 8.190 -0.104 0.000 0.445 485 Q N -0.366 119.436 119.800 0.002 0.000 2.084 485 Q HA -0.413 3.948 4.340 0.035 0.000 0.202 485 Q C 2.783 178.825 176.000 0.070 0.000 0.978 485 Q CA 3.527 59.353 55.803 0.037 0.000 0.844 485 Q CB 0.058 28.821 28.738 0.042 0.000 0.898 485 Q HN -0.253 8.017 8.270 0.000 0.000 0.426 486 I N -0.404 120.227 120.570 0.102 0.000 2.179 486 I HA -0.521 3.753 4.170 0.173 0.000 0.242 486 I C 2.015 178.273 176.117 0.234 0.000 1.088 486 I CA 3.565 64.982 61.300 0.196 0.000 1.357 486 I CB -0.206 37.985 38.000 0.318 0.000 1.051 486 I HN -0.011 8.248 8.210 0.081 0.000 0.409 487 A N 0.897 123.824 122.820 0.178 0.000 1.902 487 A HA -0.129 4.424 4.320 0.389 0.000 0.217 487 A C 2.092 179.776 177.584 0.167 0.000 1.181 487 A CA 2.971 55.142 52.037 0.223 0.000 0.623 487 A CB -0.378 18.673 19.000 0.086 0.000 0.818 487 A HN 0.124 8.281 8.150 0.012 0.000 0.443 488 V N -1.490 118.485 119.914 0.102 0.000 2.515 488 V HA -0.370 3.796 4.120 0.076 0.000 0.250 488 V C 1.576 177.693 176.094 0.039 0.000 1.058 488 V CA 4.105 66.447 62.300 0.069 0.000 1.064 488 V CB -0.134 31.719 31.823 0.050 0.000 0.675 488 V HN 0.069 8.303 8.190 0.073 0.000 0.461 489 N N -1.295 117.440 118.700 0.058 0.000 2.135 489 N HA -0.212 4.520 4.740 -0.014 0.000 0.186 489 N C 2.293 177.808 175.510 0.008 0.000 1.027 489 N CA 2.831 55.902 53.050 0.035 0.000 0.849 489 N CB 0.400 38.941 38.487 0.089 0.000 1.002 489 N HN -0.269 8.083 8.380 0.086 0.079 0.425 490 T N -2.202 112.426 114.554 0.124 0.000 2.951 490 T HA -0.182 4.375 4.350 0.345 0.000 0.268 490 T C 2.175 176.943 174.700 0.114 0.000 1.073 490 T CA 3.414 65.642 62.100 0.213 0.000 1.134 490 T CB -0.052 68.982 68.868 0.278 0.000 0.884 490 T HN 0.119 8.458 8.240 0.165 0.000 0.479 491 S N 1.140 116.873 115.700 0.054 0.000 2.474 491 S HA -0.129 4.364 4.470 0.038 0.000 0.235 491 S C 1.967 176.458 174.600 -0.182 0.000 0.997 491 S CA 2.545 60.741 58.200 -0.007 0.000 0.949 491 S CB -0.559 62.678 63.200 0.062 0.000 0.766 491 S HN -0.208 8.154 8.310 0.087 0.000 0.517 492 K N 0.804 121.009 120.400 -0.325 0.000 2.281 492 K HA -0.280 3.868 4.320 -0.286 0.000 0.203 492 K C 1.007 177.323 176.600 -0.473 0.000 1.046 492 K CA 2.196 58.206 56.287 -0.462 0.000 0.938 492 K CB -0.186 31.934 32.500 -0.633 0.000 0.737 492 K HN -0.739 7.288 8.250 -0.312 0.036 0.458 493 Y N -5.924 114.348 120.300 -0.045 0.000 2.462 493 Y HA -0.066 4.460 4.550 -0.041 0.000 0.261 493 Y C -0.359 175.479 175.900 -0.103 0.000 1.146 493 Y CA -0.754 57.318 58.100 -0.048 0.000 1.283 493 Y CB -0.097 38.356 38.460 -0.010 0.000 1.090 493 Y HN -0.860 7.130 8.280 -0.413 0.042 0.526 494 A N 0.050 122.787 122.820 -0.138 0.000 2.371 494 A HA 0.049 4.212 4.320 -0.262 0.000 0.257 494 A C -0.543 176.865 177.584 -0.294 0.000 1.089 494 A CA 0.175 51.975 52.037 -0.395 0.000 0.794 494 A CB 0.883 19.207 19.000 -1.127 0.000 1.029 494 A HN -0.518 7.342 8.150 -0.190 0.176 0.488 495 E N 0.101 120.174 120.200 -0.212 0.000 2.641 495 E HA 0.113 4.401 4.350 -0.104 0.000 0.224 495 E C -0.306 176.276 176.600 -0.029 0.000 0.951 495 E CA 0.637 56.983 56.400 -0.091 0.000 1.102 495 E CB 0.602 30.292 29.700 -0.017 0.000 1.091 495 E HN 0.551 8.804 8.360 -0.178 0.000 0.507 496 S N -0.939 114.757 115.700 -0.006 0.000 2.733 496 S HA 0.117 4.680 4.470 0.156 0.000 0.247 496 S C -1.940 172.758 174.600 0.163 0.000 1.043 496 S CA 0.201 58.519 58.200 0.196 0.000 1.066 496 S CB 1.023 64.485 63.200 0.436 0.000 1.045 496 S HN -0.167 8.063 8.310 -0.132 0.000 0.586 497 Y N -4.878 115.366 120.300 -0.093 0.000 2.750 497 Y HA 0.609 5.081 4.550 -0.338 -0.124 0.335 497 Y C -2.875 172.940 175.900 -0.143 0.000 1.252 497 Y CA -1.571 56.367 58.100 -0.270 0.000 1.064 497 Y CB 1.961 40.113 38.460 -0.514 0.000 1.321 497 Y HN -0.977 7.074 8.280 -0.382 0.000 0.451 498 R N -2.363 118.121 120.500 -0.028 0.000 2.739 498 R HA 0.406 4.678 4.340 -0.114 0.000 0.271 498 R C -2.289 174.066 176.300 0.092 0.000 1.010 498 R CA -2.018 54.062 56.100 -0.033 0.000 0.897 498 R CB 4.947 35.196 30.300 -0.085 0.000 1.236 498 R HN 0.304 8.592 8.270 0.030 0.000 0.466 499 I N 1.059 121.694 120.570 0.109 0.000 2.647 499 I HA 0.750 5.171 4.170 0.130 -0.173 0.295 499 I C -1.504 174.682 176.117 0.114 0.000 1.078 499 I CA -1.155 60.235 61.300 0.151 0.000 1.048 499 I CB 3.914 42.064 38.000 0.249 0.000 1.239 499 I HN 0.159 8.405 8.210 0.060 0.000 0.421 500 Q N 3.071 122.953 119.800 0.137 0.000 2.565 500 Q HA 0.547 4.943 4.340 0.093 0.000 0.294 500 Q C -1.130 174.958 176.000 0.146 0.000 1.005 500 Q CA -1.767 54.113 55.803 0.129 0.000 0.771 500 Q CB 4.060 32.880 28.738 0.136 0.000 1.486 500 Q HN 0.997 9.356 8.270 0.149 0.000 0.422 501 T N -3.046 111.580 114.554 0.121 0.000 2.813 501 T HA -0.003 4.417 4.350 0.116 0.000 0.297 501 T C 0.746 175.572 174.700 0.210 0.000 1.036 501 T CA -0.102 62.078 62.100 0.133 0.000 1.044 501 T CB 1.673 70.597 68.868 0.094 0.000 0.993 501 T HN -0.105 8.409 8.240 0.094 -0.217 0.535 502 Y N 4.642 124.994 120.300 0.087 0.000 2.165 502 Y HA -0.511 4.212 4.550 0.288 0.000 0.286 502 Y C 0.574 176.545 175.900 0.117 0.000 1.155 502 Y CA 5.320 63.488 58.100 0.113 0.000 1.164 502 Y CB 0.086 38.486 38.460 -0.099 0.000 0.978 502 Y HN 0.122 8.550 8.280 0.248 0.000 0.513 503 A N -2.377 120.576 122.820 0.221 0.000 1.930 503 A HA -0.373 4.024 4.320 0.129 0.000 0.217 503 A C 2.257 179.862 177.584 0.034 0.000 1.175 503 A CA 2.985 55.093 52.037 0.119 0.000 0.627 503 A CB -1.139 17.923 19.000 0.104 0.000 0.815 503 A HN 0.322 8.613 8.150 0.235 0.000 0.443 504 E N -0.681 119.547 120.200 0.046 0.000 2.077 504 E HA -0.388 3.954 4.350 -0.014 0.000 0.193 504 E C 2.167 178.745 176.600 -0.036 0.000 0.989 504 E CA 2.787 59.194 56.400 0.011 0.000 0.800 504 E CB -0.017 29.707 29.700 0.039 0.000 0.746 504 E HN -0.318 8.091 8.360 0.082 0.000 0.452 505 Y N 0.261 120.469 120.300 -0.154 0.000 2.128 505 Y HA -0.407 3.949 4.550 -0.322 0.000 0.284 505 Y C 2.429 178.169 175.900 -0.266 0.000 1.154 505 Y CA 3.270 61.192 58.100 -0.296 0.000 1.149 505 Y CB 0.120 38.331 38.460 -0.415 0.000 0.976 505 Y HN -0.459 7.898 8.280 0.128 0.000 0.505 506 V N -1.176 118.580 119.914 -0.263 0.000 2.332 506 V HA -0.484 3.442 4.120 -0.323 0.000 0.248 506 V C 2.587 178.550 176.094 -0.220 0.000 1.055 506 V CA 4.004 66.152 62.300 -0.255 0.000 1.038 506 V CB -0.847 30.899 31.823 -0.129 0.000 0.651 506 V HN -0.088 8.017 8.190 -0.142 0.000 0.450 507 G N -2.754 105.953 108.800 -0.155 0.000 2.679 507 G HA2 -0.163 3.737 3.960 -0.100 0.000 0.212 507 G HA3 -0.163 3.747 3.960 -0.083 0.000 0.212 507 G C -0.331 174.479 174.900 -0.150 0.000 1.137 507 G CA 1.175 46.204 45.100 -0.119 0.000 0.787 507 G HN 0.099 8.317 8.290 -0.119 0.000 0.534 508 K N -1.813 118.450 120.400 -0.228 0.000 2.413 508 K HA 0.200 4.417 4.320 -0.171 0.000 0.204 508 K C -0.761 175.646 176.600 -0.321 0.000 1.041 508 K CA -0.799 55.346 56.287 -0.237 0.000 1.082 508 K CB 0.262 32.634 32.500 -0.213 0.000 0.871 508 K HN -0.673 7.229 8.250 -0.290 0.174 0.535 509 K N 0.019 120.189 120.400 -0.382 0.000 2.218 509 K HA -0.414 3.567 4.320 -0.565 0.000 0.205 509 K C 1.489 177.948 176.600 -0.235 0.000 1.046 509 K CA 2.961 59.013 56.287 -0.393 0.000 0.933 509 K CB -0.105 32.198 32.500 -0.328 0.000 0.728 509 K HN -0.768 7.170 8.250 -0.352 0.100 0.454 510 Q N -2.168 117.528 119.800 -0.173 0.000 2.516 510 Q HA -0.086 4.192 4.340 -0.104 0.000 0.245 510 Q C 0.045 175.977 176.000 -0.112 0.000 0.958 510 Q CA -0.226 55.505 55.803 -0.119 0.000 0.959 510 Q CB -2.383 26.299 28.738 -0.093 0.000 1.403 510 Q HN 0.112 8.250 8.270 -0.176 0.027 0.405 511 K N 0.367 120.689 120.400 -0.129 0.000 2.127 511 K HA -0.327 3.918 4.320 -0.124 0.000 0.208 511 K C 1.247 177.802 176.600 -0.076 0.000 1.047 511 K CA 1.658 57.877 56.287 -0.112 0.000 0.927 511 K CB -0.060 32.372 32.500 -0.112 0.000 0.716 511 K HN -0.212 7.846 8.250 -0.154 0.100 0.450 512 G N -1.666 107.096 108.800 -0.063 0.000 2.356 512 G HA2 -0.298 3.637 3.960 -0.042 0.000 0.296 512 G HA3 -0.298 3.635 3.960 -0.046 0.000 0.296 512 G C 0.125 175.002 174.900 -0.039 0.000 1.022 512 G CA 0.210 45.282 45.100 -0.047 0.000 0.961 512 G HN 0.185 8.411 8.290 -0.067 0.023 0.510 513 K N -1.529 118.849 120.400 -0.038 0.000 2.089 513 K HA -0.329 3.971 4.320 -0.034 0.000 0.210 513 K C -0.489 176.096 176.600 -0.024 0.000 1.048 513 K CA 1.842 58.110 56.287 -0.031 0.000 0.926 513 K CB 0.281 32.764 32.500 -0.028 0.000 0.714 513 K HN 0.098 8.322 8.250 -0.042 0.000 0.448 514 Q N -5.492 114.295 119.800 -0.021 0.000 2.456 514 Q HA 0.193 4.523 4.340 -0.016 0.000 0.284 514 Q C -1.761 174.229 176.000 -0.017 0.000 1.061 514 Q CA -0.524 55.269 55.803 -0.017 0.000 0.799 514 Q CB 3.282 32.012 28.738 -0.013 0.000 1.445 514 Q HN -0.483 7.753 8.270 -0.023 0.020 0.411 515 V N 0.170 120.075 119.914 -0.014 0.000 3.382 515 V HA 0.117 4.228 4.120 -0.015 0.000 0.296 515 V C 0.330 176.418 176.094 -0.011 0.000 1.529 515 V CA -0.702 61.590 62.300 -0.014 0.000 1.048 515 V CB 0.395 32.209 31.823 -0.015 0.000 0.878 515 V HN 0.509 8.692 8.190 -0.013 0.000 0.442 516 K N 0.252 120.646 120.400 -0.010 0.000 2.103 516 K HA -0.143 4.173 4.320 -0.007 0.000 0.207 516 K C 0.449 177.044 176.600 -0.007 0.000 1.048 516 K CA 1.922 58.204 56.287 -0.008 0.000 0.930 516 K CB 0.093 32.590 32.500 -0.006 0.000 0.716 516 K HN 0.278 8.522 8.250 -0.010 0.000 0.444 517 S N -4.372 111.324 115.700 -0.008 0.000 2.874 517 S HA 0.025 4.491 4.470 -0.008 0.000 0.271 517 S C -0.454 174.140 174.600 -0.010 0.000 1.061 517 S CA -0.016 58.179 58.200 -0.008 0.000 1.029 517 S CB 2.815 66.011 63.200 -0.007 0.000 0.925 517 S HN -0.368 7.916 8.310 -0.009 0.020 0.459 518 G N 0.620 109.414 108.800 -0.011 0.000 2.337 518 G HA2 -0.091 3.860 3.960 -0.016 0.000 0.298 518 G HA3 -0.091 3.861 3.960 -0.014 0.000 0.298 518 G C -2.523 172.368 174.900 -0.014 0.000 1.335 518 G CA -0.184 44.907 45.100 -0.014 0.000 0.875 518 G HN -0.668 7.616 8.290 -0.010 0.000 0.579 519 P HA 0.016 4.571 4.420 -0.017 -0.146 0.223 519 P C 1.538 178.830 177.300 -0.013 0.000 1.151 519 P CA 0.850 63.939 63.100 -0.018 0.000 0.787 519 P CB 0.475 32.160 31.700 -0.025 0.000 0.788 520 S N -0.872 114.821 115.700 -0.012 0.000 2.547 520 S HA -0.079 4.386 4.470 -0.007 0.000 0.235 520 S C 0.468 175.064 174.600 -0.006 0.000 0.980 520 S CA 1.931 60.126 58.200 -0.008 0.000 0.941 520 S CB -0.518 62.677 63.200 -0.008 0.000 0.763 520 S HN 0.266 8.539 8.310 -0.013 0.029 0.532 521 S N -2.311 113.385 115.700 -0.007 0.000 2.847 521 S HA 0.195 4.663 4.470 -0.004 0.000 0.254 521 S C -1.110 173.487 174.600 -0.005 0.000 1.039 521 S CA 0.378 58.575 58.200 -0.005 0.000 1.113 521 S CB 1.555 64.751 63.200 -0.005 0.000 1.092 521 S HN -0.353 7.769 8.310 -0.009 0.183 0.620 522 G N 0.000 108.797 108.800 -0.006 0.000 5.446 522 G HA2 0.000 nan 3.960 nan 0.000 0.244 522 G HA3 0.000 4.045 3.960 -0.006 -0.089 0.244 522 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 522 G HN 0.000 8.286 8.290 -0.007 0.000 0.925