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 1whv_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 3.962 3.960 0.003 0.000 0.244 423 G C 0.000 174.902 174.900 0.003 0.000 0.946 423 G CA 0.000 45.102 45.100 0.003 0.000 0.502 424 S N 1.362 117.064 115.700 0.003 0.000 2.546 424 S HA 0.440 4.912 4.470 0.002 0.000 0.274 424 S C -0.773 173.828 174.600 0.002 0.000 1.121 424 S CA -0.097 58.105 58.200 0.002 0.000 0.887 424 S CB 1.827 65.028 63.200 0.003 0.000 1.094 424 S HN -0.055 8.257 8.310 0.003 0.000 0.474 425 S N 2.459 118.160 115.700 0.002 0.000 2.718 425 S HA 0.324 4.795 4.470 0.002 0.000 0.300 425 S C 0.075 174.676 174.600 0.001 0.000 1.117 425 S CA -0.495 57.706 58.200 0.001 0.000 1.002 425 S CB 0.631 63.832 63.200 0.001 0.000 1.092 425 S HN 0.189 8.500 8.310 0.002 0.000 0.542 426 G N -0.011 108.789 108.800 0.001 0.000 2.712 426 G HA2 -0.211 3.750 3.960 0.001 0.000 0.686 426 G HA3 -0.211 3.750 3.960 0.001 0.000 0.686 426 G C -1.348 173.553 174.900 0.001 0.000 1.321 426 G CA -0.701 44.399 45.100 0.001 0.000 0.813 426 G HN 0.045 8.335 8.290 0.001 0.000 0.599 427 S N 0.184 115.885 115.700 0.001 0.000 2.733 427 S HA 0.343 4.814 4.470 0.001 0.000 0.307 427 S C -0.340 174.261 174.600 0.000 0.000 1.127 427 S CA -0.340 57.861 58.200 0.001 0.000 1.097 427 S CB 0.146 63.347 63.200 0.000 0.000 1.003 427 S HN 0.108 8.418 8.310 0.000 0.000 0.477 428 S N 5.424 121.124 115.700 0.000 0.000 2.745 428 S HA 0.332 4.802 4.470 -0.000 0.000 0.306 428 S C 0.437 175.037 174.600 0.000 0.000 1.137 428 S CA -0.999 57.201 58.200 0.000 0.000 0.900 428 S CB 1.667 64.867 63.200 0.000 0.000 1.176 428 S HN 0.287 8.598 8.310 0.001 0.000 0.520 429 G N -1.253 107.546 108.800 -0.000 0.000 2.504 429 G HA2 0.108 4.068 3.960 -0.001 0.000 0.257 429 G HA3 0.108 4.067 3.960 -0.001 0.000 0.257 429 G C -1.348 173.552 174.900 -0.001 0.000 1.451 429 G CA -0.567 44.532 45.100 -0.001 0.000 1.059 429 G HN 0.233 8.522 8.290 -0.001 0.000 0.550 430 G N -0.439 108.360 108.800 -0.001 0.000 2.010 430 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.088 430 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.088 430 G C -2.302 172.597 174.900 -0.002 0.000 1.216 430 G CA -0.135 44.964 45.100 -0.001 0.000 1.074 430 G HN 0.181 8.470 8.290 -0.002 0.000 0.300 431 P HA 0.202 4.620 4.420 -0.003 0.000 0.271 431 P C -0.679 176.618 177.300 -0.005 0.000 1.226 431 P CA -0.360 62.738 63.100 -0.003 0.000 0.765 431 P CB 0.119 31.818 31.700 -0.002 0.000 0.835 432 D N 1.959 122.355 120.400 -0.007 0.000 2.352 432 D HA -0.114 4.522 4.640 -0.007 0.000 0.238 432 D C 0.150 176.444 176.300 -0.010 0.000 1.286 432 D CA 0.149 54.144 54.000 -0.008 0.000 0.923 432 D CB 0.662 41.456 40.800 -0.010 0.000 1.146 432 D HN 0.110 8.476 8.370 -0.007 0.000 0.471 433 L N -0.943 120.273 121.223 -0.011 0.000 2.322 433 L HA 0.355 4.686 4.340 -0.015 0.000 0.279 433 L C -0.548 176.311 176.870 -0.018 0.000 1.036 433 L CA -0.233 54.598 54.840 -0.014 0.000 0.807 433 L CB 1.073 43.125 42.059 -0.012 0.000 1.226 433 L HN -0.110 8.114 8.230 -0.010 0.000 0.433 434 Q N 5.342 125.126 119.800 -0.026 0.000 2.235 434 Q HA 0.365 4.692 4.340 -0.022 0.000 0.250 434 Q C -1.893 174.088 176.000 -0.032 0.000 0.909 434 Q CA -2.523 53.262 55.803 -0.030 0.000 0.910 434 Q CB -0.143 28.567 28.738 -0.046 0.000 1.223 434 Q HN 0.188 8.441 8.270 -0.028 0.000 0.432 435 P HA -0.028 4.383 4.420 -0.015 0.000 0.272 435 P C -0.839 176.435 177.300 -0.044 0.000 1.240 435 P CA -0.568 62.525 63.100 -0.011 0.000 0.791 435 P CB 0.644 32.358 31.700 0.022 0.000 0.978 436 K N 0.632 121.001 120.400 -0.050 0.000 2.569 436 K HA -0.284 3.978 4.320 -0.096 0.000 0.280 436 K C 1.094 177.567 176.600 -0.210 0.000 0.984 436 K CA 0.833 57.063 56.287 -0.095 0.000 1.064 436 K CB 0.039 32.507 32.500 -0.055 0.000 0.866 436 K HN 0.161 8.395 8.250 -0.028 0.000 0.492 437 R N 5.334 125.641 120.500 -0.322 0.000 3.710 437 R HA -0.043 3.820 4.340 -0.795 0.000 0.201 437 R C -0.264 175.769 176.300 -0.446 0.000 1.641 437 R CA -0.181 55.567 56.100 -0.587 0.000 1.390 437 R CB -1.432 28.317 30.300 -0.917 0.000 1.341 437 R HN 0.471 8.593 8.270 -0.246 0.000 0.728 438 D N 3.186 123.292 120.400 -0.490 0.000 2.269 438 D HA -0.149 4.421 4.640 -0.116 0.000 0.220 438 D C 0.797 176.968 176.300 -0.215 0.000 0.962 438 D CA 2.228 56.092 54.000 -0.227 0.000 0.884 438 D CB 0.252 41.000 40.800 -0.088 0.000 1.023 438 D HN -0.330 7.635 8.370 -0.607 0.041 0.484 439 H N -1.253 117.790 119.070 -0.045 0.000 2.422 439 H HA -0.218 4.310 4.556 -0.047 0.000 0.298 439 H C -0.046 175.256 175.328 -0.043 0.000 1.098 439 H CA 1.316 57.332 56.048 -0.053 0.000 1.315 439 H CB -0.405 29.314 29.762 -0.071 0.000 1.382 439 H HN 0.323 8.127 8.280 -0.794 0.000 0.523 440 V N 0.107 119.908 119.914 -0.189 0.000 2.686 440 V HA 0.252 4.605 4.120 -0.008 -0.238 0.295 440 V C -0.968 175.168 176.094 0.070 0.000 1.055 440 V CA 0.189 62.450 62.300 -0.064 0.000 1.050 440 V CB 0.948 32.654 31.823 -0.196 0.000 0.984 440 V HN -0.642 7.170 8.190 -0.586 0.026 0.482 441 L N 2.714 124.023 121.223 0.144 0.000 2.410 441 L HA 0.442 5.014 4.340 0.229 -0.095 0.270 441 L C -1.664 175.378 176.870 0.286 0.000 0.983 441 L CA -1.440 53.529 54.840 0.215 0.000 0.822 441 L CB 2.978 45.160 42.059 0.204 0.000 1.285 441 L HN 0.333 8.628 8.230 0.108 0.000 0.409 442 H N 5.504 124.681 119.070 0.179 0.000 2.846 442 H HA 0.198 4.746 4.556 -0.014 0.000 0.278 442 H C -1.296 173.963 175.328 -0.114 0.000 1.117 442 H CA -0.738 55.291 56.048 -0.031 0.000 1.406 442 H CB 0.727 30.355 29.762 -0.223 0.000 1.445 442 H HN 0.761 9.247 8.280 0.344 0.000 0.469 443 V N 9.254 128.937 119.914 -0.384 0.000 2.417 443 V HA 0.583 4.908 4.120 -0.030 -0.223 0.291 443 V C -1.010 174.759 176.094 -0.541 0.000 1.024 443 V CA -1.556 60.624 62.300 -0.201 0.000 0.861 443 V CB 2.200 34.084 31.823 0.101 0.000 0.985 443 V HN -0.358 7.510 8.190 -0.538 0.000 0.436 444 T N 4.523 118.843 114.554 -0.391 0.000 2.821 444 T HA 0.467 4.398 4.350 -0.902 -0.122 0.307 444 T C -0.684 173.715 174.700 -0.502 0.000 1.034 444 T CA -1.539 60.221 62.100 -0.566 0.000 0.953 444 T CB 0.595 69.276 68.868 -0.310 0.000 0.968 444 T HN 0.318 8.462 8.240 -0.160 0.000 0.462 445 F N 0.599 120.230 119.950 -0.531 0.000 2.556 445 F HA 0.612 4.632 4.527 -0.844 0.000 0.327 445 F C -2.287 173.157 175.800 -0.593 0.000 1.059 445 F CA -4.484 52.990 58.000 -0.876 0.000 0.953 445 F CB 1.001 39.013 39.000 -1.647 0.000 1.227 445 F HN -0.705 6.492 8.300 -1.839 0.000 0.478 446 P HA 0.112 4.481 4.420 -0.086 0.000 0.271 446 P C 0.489 177.867 177.300 0.131 0.000 1.218 446 P CA -0.640 62.404 63.100 -0.092 0.000 0.780 446 P CB 0.731 32.425 31.700 -0.010 0.000 0.901 447 K N 2.801 123.286 120.400 0.143 0.000 2.089 447 K HA -0.481 4.013 4.320 0.290 0.000 0.210 447 K C 0.545 177.323 176.600 0.297 0.000 1.048 447 K CA 2.998 59.420 56.287 0.224 0.000 0.926 447 K CB -0.899 31.682 32.500 0.134 0.000 0.714 447 K HN 0.422 8.714 8.250 0.070 0.000 0.448 448 E N -3.241 117.123 120.200 0.273 0.000 2.253 448 E HA -0.321 4.150 4.350 0.202 0.000 0.202 448 E C 0.109 176.939 176.600 0.385 0.000 1.014 448 E CA 1.385 57.957 56.400 0.286 0.000 0.823 448 E CB -0.791 29.074 29.700 0.276 0.000 0.736 448 E HN -0.279 8.200 8.360 0.217 0.011 0.478 449 W N -0.983 120.412 121.300 0.158 0.000 1.741 449 W HA -0.077 4.805 4.660 0.054 -0.190 0.363 449 W C 0.164 176.777 176.519 0.157 0.000 1.564 449 W CA -0.137 57.273 57.345 0.109 0.000 1.688 449 W CB 0.732 30.216 29.460 0.040 0.000 1.382 449 W HN -0.282 8.140 8.180 0.686 0.169 0.725 450 K N -5.043 115.557 120.400 0.333 0.000 2.658 450 K HA 0.173 4.822 4.320 0.548 0.000 0.293 450 K C -0.747 176.055 176.600 0.337 0.000 1.026 450 K CA -1.212 55.288 56.287 0.356 0.000 0.871 450 K CB 1.715 34.314 32.500 0.166 0.000 1.524 450 K HN -0.376 8.055 8.250 0.189 -0.067 0.400 451 T N 2.291 117.144 114.554 0.500 0.000 2.802 451 T HA -0.407 4.220 4.350 0.463 0.000 0.269 451 T C 1.759 176.604 174.700 0.241 0.000 1.062 451 T CA 4.226 66.597 62.100 0.451 0.000 1.133 451 T CB -0.187 68.965 68.868 0.474 0.000 0.852 451 T HN 0.312 8.818 8.240 0.443 0.000 0.485 452 S N -0.876 114.920 115.700 0.160 0.000 2.371 452 S HA -0.173 4.392 4.470 0.159 0.000 0.224 452 S C 1.875 176.463 174.600 -0.019 0.000 1.029 452 S CA 3.210 61.464 58.200 0.089 0.000 0.978 452 S CB -0.428 62.792 63.200 0.034 0.000 0.833 452 S HN 0.012 8.374 8.310 0.154 0.041 0.466 453 D N 2.338 122.655 120.400 -0.138 0.000 2.117 453 D HA -0.199 4.221 4.640 -0.367 0.000 0.198 453 D C 2.588 178.694 176.300 -0.322 0.000 0.982 453 D CA 2.997 56.769 54.000 -0.380 0.000 0.828 453 D CB -0.240 40.112 40.800 -0.747 0.000 0.967 453 D HN -0.393 7.829 8.370 -0.084 0.098 0.464 454 L N 0.002 121.088 121.223 -0.227 0.000 1.961 454 L HA -0.332 3.946 4.340 -0.104 0.000 0.209 454 L C 1.999 178.860 176.870 -0.014 0.000 1.075 454 L CA 3.407 58.137 54.840 -0.183 0.000 0.749 454 L CB -1.195 40.620 42.059 -0.407 0.000 0.890 454 L HN -0.313 7.802 8.230 -0.192 0.000 0.433 455 Y N -2.470 117.830 120.300 0.000 0.000 2.069 455 Y HA -0.549 4.038 4.550 0.062 0.000 0.278 455 Y C 2.902 178.814 175.900 0.020 0.000 1.175 455 Y CA 3.459 61.580 58.100 0.034 0.000 1.134 455 Y CB -0.862 37.614 38.460 0.027 0.000 0.965 455 Y HN -0.403 7.837 8.280 -0.066 0.000 0.498 456 Q N -2.913 116.967 119.800 0.135 0.000 2.045 456 Q HA -0.434 3.925 4.340 0.031 0.000 0.206 456 Q C 2.528 178.506 176.000 -0.037 0.000 0.991 456 Q CA 2.674 58.488 55.803 0.018 0.000 0.851 456 Q CB -0.387 28.321 28.738 -0.049 0.000 0.911 456 Q HN -0.489 7.860 8.270 0.131 0.000 0.418 457 L N -0.557 120.614 121.223 -0.087 0.000 1.944 457 L HA -0.327 3.893 4.340 -0.200 0.000 0.218 457 L C 2.193 178.943 176.870 -0.200 0.000 1.075 457 L CA 3.166 57.899 54.840 -0.179 0.000 0.767 457 L CB 0.004 41.911 42.059 -0.253 0.000 0.890 457 L HN -0.284 7.779 8.230 -0.101 0.106 0.434 458 F N -2.866 117.011 119.950 -0.123 0.000 2.641 458 F HA -0.268 4.142 4.527 -0.195 0.000 0.298 458 F C 2.130 177.866 175.800 -0.106 0.000 1.146 458 F CA 2.799 60.753 58.000 -0.077 0.000 1.464 458 F CB -0.932 38.136 39.000 0.114 0.000 1.101 458 F HN 0.220 8.693 8.300 0.288 0.000 0.585 459 S N 1.271 117.015 115.700 0.073 0.000 2.407 459 S HA -0.463 4.065 4.470 0.136 0.023 0.235 459 S C 1.307 175.869 174.600 -0.063 0.000 1.036 459 S CA 3.063 61.291 58.200 0.046 0.000 1.013 459 S CB -0.570 62.639 63.200 0.014 0.000 0.820 459 S HN 0.011 8.229 8.310 0.070 0.134 0.476 460 A N 0.374 123.039 122.820 -0.259 0.000 1.940 460 A HA -0.280 3.920 4.320 -0.199 0.000 0.221 460 A C 2.159 179.594 177.584 -0.249 0.000 1.190 460 A CA 2.532 54.357 52.037 -0.354 0.000 0.647 460 A CB -0.642 17.990 19.000 -0.613 0.000 0.821 460 A HN -0.681 7.268 8.150 -0.294 0.024 0.457 461 F N -4.231 115.772 119.950 0.088 0.000 2.179 461 F HA -0.045 4.525 4.527 0.073 0.000 0.292 461 F C 0.886 176.735 175.800 0.083 0.000 1.089 461 F CA 1.065 59.122 58.000 0.095 0.000 1.295 461 F CB 0.686 39.770 39.000 0.140 0.000 1.041 461 F HN -0.201 7.680 8.300 -0.505 0.117 0.487 462 G N -2.840 106.122 108.800 0.269 0.000 2.260 462 G HA2 -0.190 3.884 3.960 0.116 0.000 0.250 462 G HA3 -0.190 3.860 3.960 0.150 0.000 0.250 462 G C -1.403 173.607 174.900 0.184 0.000 1.340 462 G CA -0.848 44.355 45.100 0.171 0.000 1.056 462 G HN -0.824 7.645 8.290 0.299 0.000 0.471 463 N N 1.727 120.500 118.700 0.122 0.000 2.359 463 N HA 0.008 4.809 4.740 0.102 0.000 0.261 463 N C 0.101 175.709 175.510 0.164 0.000 1.267 463 N CA 1.032 54.151 53.050 0.114 0.000 0.864 463 N CB 0.042 38.565 38.487 0.059 0.000 1.063 463 N HN 0.134 8.569 8.380 0.092 0.000 0.474 464 I N -2.852 117.864 120.570 0.243 0.000 3.264 464 I HA 0.314 4.553 4.170 0.117 0.000 0.315 464 I C -1.986 174.247 176.117 0.195 0.000 1.154 464 I CA -1.469 59.940 61.300 0.181 0.000 0.962 464 I CB 2.788 40.865 38.000 0.129 0.000 1.265 464 I HN -0.503 7.912 8.210 0.342 0.000 0.463 465 Q N 0.964 120.795 119.800 0.052 0.000 2.413 465 Q HA 0.399 4.812 4.340 0.121 0.000 0.258 465 Q C -0.912 175.036 176.000 -0.086 0.000 1.037 465 Q CA -1.632 54.192 55.803 0.036 0.000 0.764 465 Q CB 0.473 29.231 28.738 0.034 0.000 1.217 465 Q HN 0.020 8.290 8.270 -0.001 0.000 0.490 466 I N 8.105 128.566 120.570 -0.182 0.000 2.337 466 I HA 0.143 4.275 4.170 -0.338 -0.165 0.291 466 I C -0.327 175.690 176.117 -0.166 0.000 1.046 466 I CA -0.326 60.780 61.300 -0.323 0.000 1.324 466 I CB 0.419 38.056 38.000 -0.605 0.000 1.409 466 I HN 0.356 8.483 8.210 -0.139 0.000 0.494 467 S N 7.080 122.698 115.700 -0.137 0.000 2.429 467 S HA 0.216 4.753 4.470 0.111 0.000 0.302 467 S C -1.316 173.233 174.600 -0.085 0.000 1.115 467 S CA -1.056 57.151 58.200 0.012 0.000 1.095 467 S CB 1.285 64.566 63.200 0.134 0.000 0.987 467 S HN -0.119 8.100 8.310 -0.152 0.000 0.474 468 W N 7.859 129.175 121.300 0.026 0.000 2.416 468 W HA 0.141 4.788 4.660 -0.021 0.000 0.318 468 W C -0.134 176.369 176.519 -0.026 0.000 1.150 468 W CA 0.318 57.662 57.345 -0.001 0.000 1.392 468 W CB -0.468 29.008 29.460 0.026 0.000 1.311 468 W HN 0.759 9.188 8.180 0.414 0.000 0.436 469 I N 4.821 125.415 120.570 0.040 0.000 2.594 469 I HA -0.114 4.100 4.170 0.074 0.000 0.237 469 I C 0.254 176.381 176.117 0.018 0.000 1.071 469 I CA 1.101 62.400 61.300 -0.002 0.000 1.427 469 I CB 0.630 38.524 38.000 -0.176 0.000 1.218 469 I HN 0.337 8.476 8.210 -0.118 0.000 0.444 470 D N -2.027 118.343 120.400 -0.049 0.000 2.727 470 D HA 0.153 4.805 4.640 0.021 0.000 0.264 470 D C 0.632 176.942 176.300 0.015 0.000 1.101 470 D CA -1.166 52.822 54.000 -0.020 0.000 1.122 470 D CB 1.918 42.679 40.800 -0.065 0.000 1.390 470 D HN -0.429 7.723 8.370 -0.158 0.123 0.606 471 D N -1.249 119.159 120.400 0.012 0.000 2.182 471 D HA -0.227 4.481 4.640 0.113 0.000 0.201 471 D C 0.065 176.365 176.300 -0.000 0.000 0.986 471 D CA 3.125 57.153 54.000 0.047 0.000 0.847 471 D CB -0.222 40.593 40.800 0.025 0.000 0.942 471 D HN 0.476 8.845 8.370 -0.003 0.000 0.467 472 T N -6.561 107.907 114.554 -0.144 0.000 3.337 472 T HA 0.312 4.571 4.350 -0.361 -0.125 0.299 472 T C -1.371 172.987 174.700 -0.571 0.000 0.998 472 T CA -1.407 60.496 62.100 -0.329 0.000 0.948 472 T CB 0.692 69.422 68.868 -0.230 0.000 1.170 472 T HN -0.638 7.501 8.240 -0.131 0.023 0.508 473 S N 2.250 117.635 115.700 -0.526 0.000 2.552 473 S HA 0.267 4.232 4.470 -0.841 0.000 0.314 473 S C -1.902 172.238 174.600 -0.767 0.000 1.099 473 S CA -0.198 57.596 58.200 -0.676 0.000 1.070 473 S CB 2.533 65.473 63.200 -0.433 0.000 0.998 473 S HN -0.774 7.196 8.310 -0.339 0.136 0.474 474 A N 4.927 127.124 122.820 -1.038 0.000 2.566 474 A HA 0.917 5.013 4.320 -0.611 -0.143 0.292 474 A C -2.438 174.652 177.584 -0.824 0.000 1.112 474 A CA -1.445 50.116 52.037 -0.794 0.000 0.707 474 A CB 3.683 22.327 19.000 -0.594 0.000 1.302 474 A HN 0.152 7.564 8.150 -1.230 0.000 0.409 475 F N -2.741 116.992 119.950 -0.362 0.000 2.577 475 F HA 0.639 5.105 4.527 -0.303 -0.121 0.318 475 F C -1.147 174.485 175.800 -0.280 0.000 1.065 475 F CA -2.040 55.799 58.000 -0.269 0.000 0.929 475 F CB 4.908 43.832 39.000 -0.127 0.000 1.237 475 F HN 0.197 8.343 8.300 -0.256 0.000 0.468 476 V N 1.248 121.168 119.914 0.010 0.000 2.735 476 V HA 0.325 4.261 4.120 -0.307 0.000 0.310 476 V C -1.374 174.653 176.094 -0.111 0.000 1.061 476 V CA -2.016 60.145 62.300 -0.232 0.000 0.913 476 V CB 3.860 35.345 31.823 -0.562 0.000 1.005 476 V HN 0.250 8.547 8.190 0.179 0.000 0.428 477 S N 5.132 120.760 115.700 -0.120 0.000 2.519 477 S HA 0.326 4.799 4.470 0.005 0.000 0.309 477 S C -1.139 173.441 174.600 -0.034 0.000 1.100 477 S CA -1.207 56.971 58.200 -0.036 0.000 1.059 477 S CB 1.160 64.348 63.200 -0.019 0.000 1.008 477 S HN 0.131 8.336 8.310 -0.175 0.000 0.478 478 L N 3.969 125.188 121.223 -0.007 0.000 2.271 478 L HA 0.350 4.665 4.340 -0.042 0.000 0.265 478 L C 0.504 177.350 176.870 -0.039 0.000 1.013 478 L CA -0.878 53.937 54.840 -0.042 0.000 0.820 478 L CB 2.263 44.259 42.059 -0.105 0.000 1.352 478 L HN 0.011 8.269 8.230 0.048 0.000 0.443 479 S N -0.923 114.745 115.700 -0.054 0.000 2.412 479 S HA -0.036 4.387 4.470 -0.078 0.000 0.223 479 S C -0.690 173.877 174.600 -0.054 0.000 1.048 479 S CA 1.104 59.270 58.200 -0.056 0.000 0.954 479 S CB 0.401 63.583 63.200 -0.031 0.000 0.840 479 S HN 0.258 8.528 8.310 -0.066 0.000 0.503 480 Q N 0.651 120.423 119.800 -0.048 0.000 2.301 480 Q HA 0.391 4.718 4.340 -0.022 0.000 0.267 480 Q C -1.615 174.369 176.000 -0.027 0.000 1.035 480 Q CA -3.075 52.709 55.803 -0.031 0.000 0.856 480 Q CB 1.106 29.830 28.738 -0.023 0.000 1.337 480 Q HN -0.298 7.933 8.270 -0.066 0.000 0.450 481 P HA -0.147 4.285 4.420 0.021 0.000 0.219 481 P C 0.944 178.241 177.300 -0.004 0.000 1.150 481 P CA 1.605 64.712 63.100 0.012 0.000 0.814 481 P CB 0.418 32.135 31.700 0.027 0.000 0.787 482 E N -1.896 118.302 120.200 -0.005 0.000 2.049 482 E HA -0.359 4.000 4.350 0.016 0.000 0.198 482 E C 2.454 179.049 176.600 -0.008 0.000 1.007 482 E CA 3.315 59.718 56.400 0.004 0.000 0.809 482 E CB -0.940 28.767 29.700 0.013 0.000 0.749 482 E HN 0.429 8.766 8.360 -0.003 0.021 0.450 483 Q N -2.069 117.692 119.800 -0.065 0.000 2.133 483 Q HA -0.290 4.025 4.340 -0.042 0.000 0.208 483 Q C 2.417 178.350 176.000 -0.113 0.000 0.991 483 Q CA 2.785 58.489 55.803 -0.164 0.000 0.867 483 Q CB -0.988 27.448 28.738 -0.503 0.000 0.911 483 Q HN -0.067 8.160 8.270 -0.071 0.000 0.417 484 V N -0.107 119.762 119.914 -0.075 0.000 2.250 484 V HA -0.554 3.576 4.120 0.017 0.000 0.253 484 V C 1.859 177.989 176.094 0.060 0.000 1.065 484 V CA 3.925 66.230 62.300 0.007 0.000 1.039 484 V CB -1.271 30.566 31.823 0.024 0.000 0.647 484 V HN -0.408 7.628 8.190 -0.080 0.106 0.446 485 Q N -0.869 118.963 119.800 0.055 0.000 2.012 485 Q HA -0.359 4.023 4.340 0.070 0.000 0.211 485 Q C 2.722 178.785 176.000 0.105 0.000 1.009 485 Q CA 3.179 59.026 55.803 0.073 0.000 0.866 485 Q CB -0.873 27.902 28.738 0.062 0.000 0.945 485 Q HN -0.625 7.666 8.270 0.036 0.000 0.414 486 I N -0.822 119.828 120.570 0.132 0.000 2.091 486 I HA -0.546 3.714 4.170 0.150 0.000 0.239 486 I C 1.731 177.974 176.117 0.210 0.000 1.061 486 I CA 3.417 64.827 61.300 0.183 0.000 1.317 486 I CB -0.735 37.423 38.000 0.263 0.000 1.031 486 I HN -0.803 7.476 8.210 0.116 0.000 0.401 487 A N -2.648 120.341 122.820 0.281 0.000 2.093 487 A HA -0.249 4.215 4.320 0.239 0.000 0.222 487 A C 2.153 179.840 177.584 0.171 0.000 1.162 487 A CA 2.707 54.902 52.037 0.263 0.000 0.655 487 A CB -0.631 18.562 19.000 0.322 0.000 0.805 487 A HN -0.142 8.176 8.150 0.280 0.000 0.461 488 V N -2.705 117.298 119.914 0.148 0.000 2.685 488 V HA -0.331 3.866 4.120 0.129 0.000 0.244 488 V C 1.324 177.474 176.094 0.095 0.000 1.054 488 V CA 3.342 65.713 62.300 0.118 0.000 1.076 488 V CB 0.431 32.315 31.823 0.101 0.000 0.725 488 V HN -0.411 7.683 8.190 0.145 0.183 0.467 489 N N -1.460 117.304 118.700 0.107 0.000 2.381 489 N HA -0.245 4.552 4.740 0.096 0.000 0.182 489 N C 1.662 177.255 175.510 0.139 0.000 1.025 489 N CA 2.589 55.707 53.050 0.113 0.000 0.888 489 N CB 0.288 38.846 38.487 0.118 0.000 0.965 489 N HN 0.057 8.407 8.380 0.119 0.102 0.438 490 T N -2.340 112.284 114.554 0.117 0.000 2.937 490 T HA -0.137 4.402 4.350 0.314 0.000 0.260 490 T C 1.661 176.174 174.700 -0.311 0.000 1.051 490 T CA 3.286 65.428 62.100 0.070 0.000 1.141 490 T CB -0.315 68.622 68.868 0.116 0.000 0.879 490 T HN 0.011 8.282 8.240 0.120 0.041 0.459 491 S N 1.807 117.452 115.700 -0.092 0.000 2.447 491 S HA -0.195 3.980 4.470 -0.492 0.000 0.233 491 S C 1.525 175.941 174.600 -0.307 0.000 1.006 491 S CA 2.580 60.660 58.200 -0.200 0.000 0.957 491 S CB -0.317 62.942 63.200 0.099 0.000 0.773 491 S HN -0.641 7.696 8.310 0.045 0.000 0.507 492 K N 1.100 121.404 120.400 -0.160 0.000 1.987 492 K HA -0.323 3.967 4.320 -0.051 0.000 0.216 492 K C 1.467 178.012 176.600 -0.093 0.000 1.051 492 K CA 2.483 58.729 56.287 -0.068 0.000 0.942 492 K CB -0.156 32.370 32.500 0.044 0.000 0.722 492 K HN -0.445 7.716 8.250 -0.084 0.038 0.444 493 Y N -5.533 114.738 120.300 -0.048 0.000 2.263 493 Y HA -0.109 4.413 4.550 -0.046 0.000 0.292 493 Y C -0.186 175.649 175.900 -0.109 0.000 1.130 493 Y CA -0.661 57.405 58.100 -0.057 0.000 1.179 493 Y CB -0.495 37.945 38.460 -0.033 0.000 0.998 493 Y HN -0.891 7.393 8.280 0.007 0.000 0.532 494 A N 1.586 123.810 122.820 -0.994 0.000 2.505 494 A HA -0.162 3.881 4.320 -0.462 0.000 0.271 494 A C -0.343 176.912 177.584 -0.549 0.000 1.112 494 A CA 0.514 52.050 52.037 -0.834 0.000 0.781 494 A CB -0.085 18.061 19.000 -1.424 0.000 1.059 494 A HN -0.733 6.459 8.150 -1.596 0.000 0.508 495 E N 2.188 122.223 120.200 -0.275 0.000 2.216 495 E HA -0.224 4.014 4.350 -0.185 0.000 0.192 495 E C 0.868 177.385 176.600 -0.138 0.000 0.973 495 E CA 1.198 57.497 56.400 -0.168 0.000 0.851 495 E CB 0.199 29.862 29.700 -0.061 0.000 0.804 495 E HN 0.381 8.640 8.360 -0.169 0.000 0.477 496 S N 1.823 117.479 115.700 -0.073 0.000 2.372 496 S HA -0.267 4.254 4.470 0.085 0.000 0.227 496 S C 0.037 174.669 174.600 0.054 0.000 1.044 496 S CA 2.521 60.773 58.200 0.087 0.000 1.050 496 S CB 0.141 63.526 63.200 0.310 0.000 0.901 496 S HN 0.029 8.294 8.310 -0.076 0.000 0.447 497 Y N -4.598 115.717 120.300 0.025 0.000 2.621 497 Y HA 0.444 4.846 4.550 -0.247 0.000 0.334 497 Y C -1.154 174.699 175.900 -0.079 0.000 1.074 497 Y CA -2.472 55.557 58.100 -0.118 0.000 1.149 497 Y CB 2.020 40.415 38.460 -0.108 0.000 1.302 497 Y HN -0.771 7.292 8.280 -0.362 0.000 0.501 498 R N 0.293 120.901 120.500 0.180 0.000 2.538 498 R HA 0.349 4.700 4.340 0.019 0.000 0.292 498 R C -2.286 174.135 176.300 0.200 0.000 1.008 498 R CA -1.059 55.103 56.100 0.104 0.000 0.896 498 R CB 3.961 34.264 30.300 0.005 0.000 1.187 498 R HN -0.222 8.156 8.270 0.180 0.000 0.440 499 I N 4.560 125.261 120.570 0.217 0.000 2.509 499 I HA 0.551 5.008 4.170 0.199 -0.167 0.293 499 I C -1.333 174.882 176.117 0.164 0.000 1.020 499 I CA -1.495 59.935 61.300 0.218 0.000 1.088 499 I CB 2.957 41.125 38.000 0.280 0.000 1.267 499 I HN 0.450 8.761 8.210 0.170 0.000 0.430 500 Q N 3.308 123.214 119.800 0.176 0.000 2.534 500 Q HA 0.372 4.790 4.340 0.129 0.000 0.290 500 Q C -1.791 174.318 176.000 0.181 0.000 0.991 500 Q CA -1.544 54.351 55.803 0.153 0.000 0.783 500 Q CB 3.336 32.151 28.738 0.129 0.000 1.470 500 Q HN 0.598 8.987 8.270 0.197 0.000 0.406 501 T N -2.704 111.939 114.554 0.149 0.000 2.918 501 T HA 0.074 4.524 4.350 0.166 0.000 0.302 501 T C 0.991 175.820 174.700 0.215 0.000 1.045 501 T CA 0.224 62.420 62.100 0.160 0.000 1.114 501 T CB 1.103 70.036 68.868 0.109 0.000 0.965 501 T HN 0.184 8.495 8.240 0.119 0.000 0.540 502 Y N 7.932 128.301 120.300 0.115 0.000 2.069 502 Y HA -0.610 4.134 4.550 0.322 0.000 0.278 502 Y C 0.593 176.568 175.900 0.126 0.000 1.175 502 Y CA 5.344 63.539 58.100 0.157 0.000 1.134 502 Y CB 0.095 38.556 38.460 0.002 0.000 0.965 502 Y HN -0.237 8.215 8.280 0.287 0.000 0.498 503 A N -3.660 119.325 122.820 0.276 0.000 1.883 503 A HA -0.422 4.005 4.320 0.178 0.000 0.217 503 A C 2.302 179.906 177.584 0.033 0.000 1.186 503 A CA 3.297 55.420 52.037 0.145 0.000 0.624 503 A CB -1.215 17.848 19.000 0.104 0.000 0.822 503 A HN 0.414 8.731 8.150 0.279 0.000 0.444 504 E N -1.113 119.117 120.200 0.050 0.000 2.058 504 E HA -0.365 3.984 4.350 -0.002 0.000 0.194 504 E C 2.323 178.905 176.600 -0.030 0.000 0.997 504 E CA 3.136 59.546 56.400 0.017 0.000 0.801 504 E CB -0.219 29.510 29.700 0.049 0.000 0.746 504 E HN -0.613 7.726 8.360 0.088 0.074 0.450 505 Y N 0.575 120.769 120.300 -0.178 0.000 2.070 505 Y HA -0.356 4.120 4.550 -0.329 -0.123 0.279 505 Y C 2.434 178.134 175.900 -0.333 0.000 1.134 505 Y CA 2.913 60.796 58.100 -0.361 0.000 1.113 505 Y CB 0.157 38.218 38.460 -0.664 0.000 0.981 505 Y HN -0.139 8.201 8.280 0.100 0.000 0.487 506 V N -2.428 117.099 119.914 -0.645 0.000 2.324 506 V HA -0.552 3.010 4.120 -0.930 0.000 0.250 506 V C 2.167 178.034 176.094 -0.377 0.000 1.060 506 V CA 2.964 64.890 62.300 -0.622 0.000 1.042 506 V CB -1.286 30.327 31.823 -0.349 0.000 0.650 506 V HN -0.075 7.893 8.190 -0.369 0.000 0.450 507 G N -0.229 108.433 108.800 -0.229 0.000 2.606 507 G HA2 -0.414 3.591 3.960 -0.108 0.000 0.221 507 G HA3 -0.414 3.481 3.960 -0.108 0.000 0.221 507 G C 0.848 175.647 174.900 -0.169 0.000 1.152 507 G CA 2.232 47.244 45.100 -0.146 0.000 0.765 507 G HN 0.276 8.337 8.290 -0.189 0.115 0.595 508 K N 0.158 120.427 120.400 -0.218 0.000 1.991 508 K HA -0.266 3.975 4.320 -0.133 0.000 0.212 508 K C 2.129 178.609 176.600 -0.201 0.000 1.049 508 K CA 1.686 57.858 56.287 -0.192 0.000 0.932 508 K CB -0.045 32.331 32.500 -0.205 0.000 0.717 508 K HN -0.464 7.632 8.250 -0.255 0.001 0.441 509 K N -3.163 117.060 120.400 -0.294 0.000 1.987 509 K HA -0.248 3.957 4.320 -0.192 0.000 0.216 509 K C 1.066 177.572 176.600 -0.157 0.000 1.051 509 K CA 2.110 58.255 56.287 -0.238 0.000 0.942 509 K CB 0.409 32.719 32.500 -0.318 0.000 0.722 509 K HN -0.504 7.487 8.250 -0.432 0.000 0.444 510 Q N -2.222 117.485 119.800 -0.154 0.000 2.365 510 Q HA 0.190 4.482 4.340 -0.081 0.000 0.269 510 Q C -2.134 173.816 176.000 -0.083 0.000 1.061 510 Q CA -0.715 55.030 55.803 -0.096 0.000 0.816 510 Q CB 3.005 31.699 28.738 -0.073 0.000 1.325 510 Q HN -0.138 8.012 8.270 -0.201 0.000 0.446 511 K N 2.402 122.767 120.400 -0.059 0.000 2.640 511 K HA 0.324 4.616 4.320 -0.047 0.000 0.245 511 K C -0.459 176.122 176.600 -0.031 0.000 0.962 511 K CA -0.898 55.362 56.287 -0.046 0.000 0.896 511 K CB 0.741 33.213 32.500 -0.047 0.000 1.147 511 K HN 0.136 8.354 8.250 -0.052 0.000 0.445 512 G N 3.824 112.610 108.800 -0.023 0.000 2.751 512 G HA2 -0.156 3.794 3.960 -0.016 0.000 0.142 512 G HA3 -0.156 3.796 3.960 -0.012 0.000 0.142 512 G C -0.554 174.337 174.900 -0.015 0.000 1.783 512 G CA -0.229 44.861 45.100 -0.016 0.000 1.018 512 G HN 0.303 8.579 8.290 -0.023 0.000 0.474 513 K N 0.089 120.483 120.400 -0.011 0.000 2.624 513 K HA 0.152 4.465 4.320 -0.011 0.000 0.200 513 K C -1.002 175.593 176.600 -0.008 0.000 1.036 513 K CA -0.115 56.166 56.287 -0.010 0.000 1.029 513 K CB -1.007 31.488 32.500 -0.008 0.000 1.317 513 K HN -0.040 8.204 8.250 -0.009 0.000 0.555 514 Q N 4.759 124.554 119.800 -0.009 0.000 2.430 514 Q HA 0.030 4.367 4.340 -0.006 0.000 0.253 514 Q C -1.413 174.583 176.000 -0.008 0.000 0.945 514 Q CA -0.094 55.704 55.803 -0.007 0.000 0.964 514 Q CB 1.525 30.260 28.738 -0.005 0.000 1.460 514 Q HN 0.287 8.551 8.270 -0.011 0.000 0.428 515 V N 4.577 124.487 119.914 -0.006 0.000 2.902 515 V HA -0.216 3.899 4.120 -0.008 0.000 0.297 515 V C -1.383 174.707 176.094 -0.006 0.000 1.230 515 V CA 1.024 63.320 62.300 -0.006 0.000 1.344 515 V CB 0.603 32.423 31.823 -0.004 0.000 0.889 515 V HN 0.120 8.307 8.190 -0.005 0.000 0.515 516 K N 4.713 125.108 120.400 -0.008 0.000 2.208 516 K HA 0.293 4.609 4.320 -0.007 0.000 0.247 516 K C -1.053 175.544 176.600 -0.005 0.000 0.953 516 K CA -0.776 55.506 56.287 -0.008 0.000 0.837 516 K CB 1.181 33.672 32.500 -0.014 0.000 1.131 516 K HN -0.020 8.225 8.250 -0.009 0.000 0.431 517 S N 1.337 117.035 115.700 -0.003 0.000 2.541 517 S HA 0.117 4.587 4.470 -0.001 0.000 0.271 517 S C -0.894 173.707 174.600 0.002 0.000 1.133 517 S CA 0.270 58.470 58.200 0.001 0.000 0.876 517 S CB 0.765 63.968 63.200 0.003 0.000 1.105 517 S HN 0.222 8.531 8.310 -0.002 0.000 0.470 518 G N 2.526 111.328 108.800 0.003 0.000 3.678 518 G HA2 0.445 4.410 3.960 0.007 0.000 0.344 518 G HA3 0.445 4.407 3.960 0.003 0.000 0.344 518 G C -1.353 173.553 174.900 0.010 0.000 1.450 518 G CA -1.686 43.418 45.100 0.006 0.000 1.078 518 G HN 0.212 8.504 8.290 0.002 0.000 0.474 519 P HA 0.068 4.496 4.420 0.014 0.000 0.234 519 P C -0.840 176.471 177.300 0.019 0.000 1.167 519 P CA 0.022 63.132 63.100 0.016 0.000 0.763 519 P CB 0.613 32.325 31.700 0.019 0.000 0.835 520 S N -0.590 115.121 115.700 0.019 0.000 2.726 520 S HA 0.112 4.596 4.470 0.023 0.000 0.308 520 S C -1.167 173.442 174.600 0.014 0.000 1.115 520 S CA -1.418 56.794 58.200 0.021 0.000 0.965 520 S CB 2.449 65.665 63.200 0.026 0.000 1.145 520 S HN -0.516 7.723 8.310 0.017 0.081 0.532 521 S N 0.078 115.786 115.700 0.013 0.000 3.361 521 S HA -0.205 4.270 4.470 0.008 0.000 0.396 521 S C 0.405 175.007 174.600 0.004 0.000 1.165 521 S CA 1.450 59.654 58.200 0.008 0.000 1.192 521 S CB -0.381 62.822 63.200 0.004 0.000 0.843 521 S HN 0.087 8.407 8.310 0.016 0.000 0.528 522 G N 0.000 108.802 108.800 0.003 0.000 5.446 522 G HA2 0.000 nan 3.960 nan 0.000 0.244 522 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 522 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 522 G HN 0.000 8.292 8.290 0.004 0.000 0.925