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 2v88_1_A DATA FIRST_RESID 410 DATA SEQUENCE SPEFGYWITC CPTCDVDINT WVPFYSTELN KPAMIYCSHG DGHWVHAQCM DATA SEQUENCE DLEERTLIHL SEGSNKYYCN EHVQIARA 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 410 S HA 0.000 nan 4.470 nan 0.000 0.000 410 S C 0.000 174.566 174.600 -0.056 0.000 0.000 410 S CA 0.000 58.185 58.200 -0.025 0.000 0.000 410 S CB 0.000 63.195 63.200 -0.008 0.000 0.000 411 P HA 0.668 nan 4.420 nan 0.000 0.238 411 P C -0.895 176.189 177.300 -0.361 0.000 1.709 411 P CA -0.102 62.891 63.100 -0.178 0.000 1.174 411 P CB 0.163 31.783 31.700 -0.134 0.000 2.004 412 E N 0.354 120.353 120.200 -0.334 0.000 7.415 412 E HA -0.180 4.251 4.350 0.135 0.000 0.435 412 E C -1.364 175.003 176.600 -0.389 0.000 0.434 412 E CA 0.859 57.102 56.400 -0.262 0.000 0.755 412 E CB -0.527 29.124 29.700 -0.081 0.000 0.947 412 E HN 0.353 nan 8.360 nan 0.000 0.284 413 F N 1.885 121.855 119.950 0.034 0.000 2.631 413 F HA 0.835 5.442 4.527 0.133 0.000 0.328 413 F C 1.300 177.076 175.800 -0.039 0.000 1.067 413 F CA 0.407 58.404 58.000 -0.005 0.000 0.969 413 F CB 2.282 41.276 39.000 -0.011 0.000 1.332 413 F HN 0.713 nan 8.300 nan 0.000 0.490 414 G N -0.010 108.827 108.800 0.061 0.000 2.483 414 G HA2 -0.228 3.812 3.960 0.135 0.000 0.521 414 G HA3 -0.228 3.812 3.960 0.135 0.000 0.521 414 G C -0.641 174.084 174.900 -0.292 0.000 1.278 414 G CA -0.649 44.380 45.100 -0.117 0.000 0.965 414 G HN 0.602 nan 8.290 nan 0.000 0.504 415 Y N -0.605 119.449 120.300 -0.409 0.000 2.457 415 Y HA 0.201 4.831 4.550 0.132 0.000 0.292 415 Y C 2.051 177.528 175.900 -0.705 0.000 1.125 415 Y CA 1.594 59.271 58.100 -0.705 0.000 1.254 415 Y CB 0.186 37.953 38.460 -1.155 0.000 1.012 415 Y HN 0.438 nan 8.280 nan 0.000 0.555 416 W N 1.564 122.977 121.300 0.187 0.000 3.086 416 W HA 0.322 5.066 4.660 0.140 0.000 0.436 416 W C 0.198 176.803 176.519 0.144 0.000 0.939 416 W CA -0.728 56.704 57.345 0.145 0.000 2.108 416 W CB -0.443 29.063 29.460 0.075 0.000 1.093 416 W HN -0.170 nan 8.180 nan 0.000 0.783 417 I N -1.843 118.880 120.570 0.255 0.000 3.156 417 I HA 0.488 4.739 4.170 0.135 0.000 0.306 417 I C 0.412 176.677 176.117 0.247 0.000 1.048 417 I CA -0.405 61.001 61.300 0.178 0.000 1.207 417 I CB 0.568 38.603 38.000 0.059 0.000 1.456 417 I HN -0.319 nan 8.210 nan 0.000 0.616 418 T N 2.242 116.895 114.554 0.165 0.000 2.910 418 T HA 0.175 4.606 4.350 0.135 0.000 0.323 418 T C 0.933 175.709 174.700 0.127 0.000 1.091 418 T CA -0.541 61.661 62.100 0.170 0.000 0.960 418 T CB 0.354 69.290 68.868 0.114 0.000 1.024 418 T HN 0.848 nan 8.240 nan 0.000 0.509 419 C N 2.067 121.450 119.300 0.138 0.000 2.432 419 C HA 0.223 4.764 4.460 0.135 0.000 0.282 419 C C 1.228 176.279 174.990 0.102 0.000 1.388 419 C CA -0.323 58.732 59.018 0.061 0.000 1.777 419 C CB -1.851 25.838 27.740 -0.085 0.000 1.882 419 C HN 0.939 nan 8.230 nan 0.000 0.520 420 C N -4.433 114.926 119.300 0.099 0.000 3.295 420 C HA 0.590 5.131 4.460 0.135 0.000 0.341 420 C C -2.015 173.007 174.990 0.053 0.000 1.418 420 C CA -0.898 58.159 59.018 0.064 0.000 1.240 420 C CB 0.146 27.919 27.740 0.055 0.000 1.562 420 C HN 0.058 nan 8.230 nan 0.000 0.457 421 P HA -0.074 nan 4.420 nan 0.000 0.218 421 P C 1.204 178.524 177.300 0.033 0.000 1.146 421 P CA 2.800 65.915 63.100 0.024 0.000 0.813 421 P CB 0.031 31.735 31.700 0.007 0.000 0.778 422 T N -5.952 108.625 114.554 0.038 0.000 3.129 422 T HA 0.124 4.555 4.350 0.135 0.000 0.267 422 T C 0.532 175.268 174.700 0.059 0.000 1.018 422 T CA -0.520 61.604 62.100 0.040 0.000 0.903 422 T CB -1.482 67.403 68.868 0.028 0.000 1.067 422 T HN 0.038 nan 8.240 nan 0.000 0.549 423 C N 2.736 122.089 119.300 0.088 0.000 2.298 423 C HA 0.042 4.583 4.460 0.135 0.000 0.395 423 C C 1.061 176.113 174.990 0.103 0.000 1.526 423 C CA 0.324 59.421 59.018 0.132 0.000 1.458 423 C CB -1.048 26.805 27.740 0.188 0.000 2.506 423 C HN 0.514 nan 8.230 nan 0.000 0.604 424 D N 3.117 123.569 120.400 0.087 0.000 2.369 424 D HA 0.121 4.842 4.640 0.135 0.000 0.211 424 D C 0.404 176.750 176.300 0.078 0.000 1.077 424 D CA 0.401 54.437 54.000 0.059 0.000 0.842 424 D CB 0.428 41.239 40.800 0.019 0.000 0.947 424 D HN 0.462 nan 8.370 nan 0.000 0.509 425 V N 1.827 121.775 119.914 0.056 0.000 2.432 425 V HA 0.199 4.400 4.120 0.135 0.000 0.271 425 V C 0.039 176.229 176.094 0.160 0.000 1.046 425 V CA -0.166 62.157 62.300 0.039 0.000 0.945 425 V CB 1.623 33.109 31.823 -0.562 0.000 0.992 425 V HN -0.031 nan 8.190 nan 0.000 0.471 426 D N 3.386 123.942 120.400 0.260 0.000 2.879 426 D HA 0.268 4.988 4.640 0.135 0.000 0.236 426 D C 0.605 176.989 176.300 0.141 0.000 1.171 426 D CA -0.641 53.483 54.000 0.206 0.000 0.868 426 D CB 2.291 43.159 40.800 0.113 0.000 1.598 426 D HN 0.420 nan 8.370 nan 0.000 0.497 427 I N 2.978 123.492 120.570 -0.093 0.000 2.700 427 I HA -0.152 4.099 4.170 0.135 0.000 0.261 427 I C 0.786 176.656 176.117 -0.412 0.000 1.219 427 I CA 0.759 61.593 61.300 -0.777 0.000 1.463 427 I CB 0.163 37.566 38.000 -0.995 0.000 1.092 427 I HN 0.259 nan 8.210 nan 0.000 0.452 428 N N -0.157 118.445 118.700 -0.164 0.000 2.280 428 N HA 0.018 4.838 4.740 0.135 0.000 0.192 428 N C 1.240 176.733 175.510 -0.028 0.000 1.109 428 N CA 1.237 54.230 53.050 -0.094 0.000 0.855 428 N CB 0.560 39.011 38.487 -0.060 0.000 0.974 428 N HN 0.509 nan 8.380 nan 0.000 0.482 429 T N -5.173 109.398 114.554 0.027 0.000 3.028 429 T HA 0.038 4.469 4.350 0.135 0.000 0.262 429 T C 0.196 174.960 174.700 0.107 0.000 0.916 429 T CA -0.541 61.590 62.100 0.052 0.000 0.873 429 T CB -0.042 68.852 68.868 0.043 0.000 1.232 429 T HN 0.128 nan 8.240 nan 0.000 0.529 430 W N 4.041 125.352 121.300 0.017 0.000 2.293 430 W HA 0.391 5.127 4.660 0.127 0.000 0.342 430 W C -0.250 176.315 176.519 0.076 0.000 1.274 430 W CA 0.655 58.053 57.345 0.088 0.000 1.290 430 W CB 0.578 30.197 29.460 0.265 0.000 1.176 430 W HN 0.382 nan 8.180 nan 0.000 0.570 431 V N 4.090 123.328 119.914 -1.127 0.000 3.049 431 V HA 0.632 4.833 4.120 0.135 0.000 0.309 431 V C -2.438 172.624 176.094 -1.720 0.000 1.148 431 V CA -2.822 58.801 62.300 -1.129 0.000 0.990 431 V CB 1.591 33.124 31.823 -0.484 0.000 1.039 431 V HN 0.552 nan 8.190 nan 0.000 0.430 432 P HA 0.195 nan 4.420 nan 0.000 0.268 432 P C -0.517 176.645 177.300 -0.230 0.000 1.205 432 P CA 0.391 63.167 63.100 -0.541 0.000 0.771 432 P CB 1.028 32.635 31.700 -0.155 0.000 0.858 433 F N 2.302 122.128 119.950 -0.207 0.000 2.463 433 F HA 0.270 4.869 4.527 0.120 0.000 0.271 433 F C 0.428 176.100 175.800 -0.213 0.000 0.888 433 F CA 0.133 57.974 58.000 -0.266 0.000 1.149 433 F CB -0.126 38.641 39.000 -0.388 0.000 1.071 433 F HN 0.092 nan 8.300 nan 0.000 0.802 434 Y N 1.476 121.842 120.300 0.110 0.000 2.314 434 Y HA 0.173 4.800 4.550 0.128 0.000 0.334 434 Y C 2.001 177.888 175.900 -0.023 0.000 1.266 434 Y CA 0.369 58.466 58.100 -0.005 0.000 1.391 434 Y CB 0.771 39.319 38.460 0.147 0.000 1.306 434 Y HN 0.138 nan 8.280 nan 0.000 0.558 435 S N -1.778 113.993 115.700 0.118 0.000 2.555 435 S HA -0.127 4.423 4.470 0.135 0.000 0.230 435 S C 1.296 175.949 174.600 0.089 0.000 0.978 435 S CA 0.997 59.232 58.200 0.058 0.000 0.934 435 S CB -0.842 62.370 63.200 0.020 0.000 0.766 435 S HN 0.865 nan 8.310 nan 0.000 0.533 436 T N -1.475 113.161 114.554 0.138 0.000 3.060 436 T HA 0.274 4.704 4.350 0.135 0.000 0.249 436 T C 0.273 175.060 174.700 0.145 0.000 1.079 436 T CA -0.363 61.803 62.100 0.110 0.000 1.013 436 T CB -0.203 68.711 68.868 0.076 0.000 0.975 436 T HN 0.457 nan 8.240 nan 0.000 0.518 437 E N 0.213 120.546 120.200 0.221 0.000 2.277 437 E HA 0.546 4.977 4.350 0.135 0.000 0.274 437 E C 0.019 176.769 176.600 0.250 0.000 1.022 437 E CA -0.549 56.028 56.400 0.294 0.000 0.853 437 E CB 2.004 32.007 29.700 0.506 0.000 1.086 437 E HN 0.090 nan 8.360 nan 0.000 0.397 438 L N 2.295 123.687 121.223 0.280 0.000 2.932 438 L HA 0.227 4.648 4.340 0.135 0.000 0.168 438 L C 0.481 177.564 176.870 0.355 0.000 1.125 438 L CA 0.552 55.526 54.840 0.223 0.000 0.868 438 L CB 0.443 42.574 42.059 0.121 0.000 1.496 438 L HN 0.381 nan 8.230 nan 0.000 0.519 439 N N -0.658 118.209 118.700 0.278 0.000 2.159 439 N HA 0.188 5.009 4.740 0.135 0.000 0.217 439 N C -0.699 174.803 175.510 -0.013 0.000 1.223 439 N CA 0.069 53.296 53.050 0.295 0.000 0.896 439 N CB 1.095 39.665 38.487 0.138 0.000 1.064 439 N HN 0.199 nan 8.380 nan 0.000 0.518 440 K N 1.312 121.532 120.400 -0.299 0.000 2.422 440 K HA 0.440 4.841 4.320 0.135 0.000 0.251 440 K C -2.754 173.328 176.600 -0.863 0.000 0.933 440 K CA -1.617 54.145 56.287 -0.874 0.000 0.798 440 K CB 2.804 34.698 32.500 -1.010 0.000 1.238 440 K HN -0.126 nan 8.250 nan 0.000 0.428 441 P HA 0.118 nan 4.420 nan 0.000 0.275 441 P C -0.668 176.658 177.300 0.045 0.000 1.227 441 P CA -0.335 62.515 63.100 -0.417 0.000 0.781 441 P CB 0.765 32.068 31.700 -0.661 0.000 0.906 442 A N 4.856 127.831 122.820 0.259 0.000 2.440 442 A HA 0.505 4.906 4.320 0.135 0.000 0.251 442 A C 0.341 178.025 177.584 0.168 0.000 1.089 442 A CA -0.022 52.126 52.037 0.185 0.000 0.779 442 A CB -0.258 18.805 19.000 0.105 0.000 1.022 442 A HN 0.564 nan 8.150 nan 0.000 0.492 443 M N 1.607 121.273 119.600 0.110 0.000 2.619 443 M HA 0.632 5.193 4.480 0.135 0.000 0.297 443 M C -0.836 175.587 176.300 0.206 0.000 1.229 443 M CA -0.342 55.034 55.300 0.128 0.000 0.860 443 M CB 2.365 34.977 32.600 0.021 0.000 1.741 443 M HN 0.702 nan 8.290 nan 0.000 0.462 444 I N 0.489 121.182 120.570 0.205 0.000 2.722 444 I HA 0.414 4.664 4.170 0.135 0.000 0.295 444 I C -1.885 174.177 176.117 -0.092 0.000 1.161 444 I CA -0.691 60.640 61.300 0.052 0.000 1.032 444 I CB 2.371 40.199 38.000 -0.287 0.000 1.244 444 I HN 0.710 nan 8.210 nan 0.000 0.421 445 Y N 7.269 127.197 120.300 -0.620 0.000 2.336 445 Y HA 0.350 4.978 4.550 0.131 0.000 0.335 445 Y C -0.099 175.524 175.900 -0.462 0.000 1.046 445 Y CA -0.174 57.330 58.100 -0.994 0.000 1.198 445 Y CB 0.956 38.570 38.460 -1.409 0.000 1.182 445 Y HN 0.666 nan 8.280 nan 0.000 0.502 446 C N 5.448 124.227 119.300 -0.869 0.000 2.347 446 C HA 0.355 4.896 4.460 0.135 0.000 0.353 446 C C 1.055 175.553 174.990 -0.820 0.000 1.273 446 C CA -0.254 58.391 59.018 -0.621 0.000 1.861 446 C CB -0.476 26.958 27.740 -0.510 0.000 2.420 446 C HN 0.998 nan 8.230 nan 0.000 0.542 447 S N 2.537 117.811 115.700 -0.710 0.000 2.650 447 S HA -0.000 4.551 4.470 0.135 0.000 0.219 447 S C 0.364 174.853 174.600 -0.185 0.000 0.960 447 S CA 0.151 58.056 58.200 -0.491 0.000 0.925 447 S CB -0.759 62.159 63.200 -0.470 0.000 0.775 447 S HN 0.937 nan 8.310 nan 0.000 0.525 448 H N 1.409 120.407 119.070 -0.119 0.000 2.848 448 H HA 0.446 5.083 4.556 0.134 0.000 0.341 448 H C 1.321 176.587 175.328 -0.104 0.000 1.060 448 H CA 1.048 57.109 56.048 0.023 0.000 1.444 448 H CB -0.127 29.617 29.762 -0.030 0.000 1.446 448 H HN 0.208 nan 8.280 nan 0.000 0.583 449 G N 4.465 112.758 108.800 -0.846 0.000 2.651 449 G HA2 -0.398 3.642 3.960 0.135 0.000 0.315 449 G HA3 -0.398 3.642 3.960 0.135 0.000 0.315 449 G C 0.788 175.540 174.900 -0.246 0.000 1.258 449 G CA 0.634 45.380 45.100 -0.590 0.000 1.002 449 G HN 0.734 nan 8.290 nan 0.000 0.551 450 D N 3.041 123.341 120.400 -0.166 0.000 2.349 450 D HA 0.388 5.109 4.640 0.135 0.000 0.224 450 D C 1.475 177.779 176.300 0.007 0.000 1.029 450 D CA 1.811 55.782 54.000 -0.048 0.000 0.879 450 D CB -0.277 40.515 40.800 -0.014 0.000 0.906 450 D HN 1.677 nan 8.370 nan 0.000 0.528 451 G N 1.319 110.073 108.800 -0.076 0.000 2.731 451 G HA2 -0.113 3.928 3.960 0.135 0.000 0.686 451 G HA3 -0.113 3.928 3.960 0.135 0.000 0.686 451 G C -0.571 174.266 174.900 -0.105 0.000 1.395 451 G CA -0.235 44.727 45.100 -0.230 0.000 0.870 451 G HN 0.610 nan 8.290 nan 0.000 0.591 452 H N -2.634 116.067 119.070 -0.615 0.000 3.003 452 H HA 0.666 5.306 4.556 0.141 0.000 0.327 452 H C -1.247 173.864 175.328 -0.360 0.000 1.353 452 H CA -1.577 54.324 56.048 -0.244 0.000 1.142 452 H CB 0.647 30.379 29.762 -0.050 0.000 1.864 452 H HN 0.719 nan 8.280 nan 0.000 0.529 453 W N 1.916 123.149 121.300 -0.113 0.000 2.496 453 W HA 0.544 5.283 4.660 0.133 0.000 0.327 453 W C -0.562 175.787 176.519 -0.283 0.000 1.086 453 W CA -0.547 56.688 57.345 -0.182 0.000 1.222 453 W CB 2.114 31.521 29.460 -0.088 0.000 1.304 453 W HN 0.633 nan 8.180 nan 0.000 0.547 454 V N -0.876 119.007 119.914 -0.051 0.000 3.078 454 V HA 0.534 4.735 4.120 0.135 0.000 0.311 454 V C -0.851 175.178 176.094 -0.109 0.000 1.138 454 V CA -1.575 60.645 62.300 -0.134 0.000 1.007 454 V CB 1.487 33.265 31.823 -0.075 0.000 1.045 454 V HN 0.569 nan 8.190 nan 0.000 0.432 455 H N 1.915 121.029 119.070 0.075 0.000 2.767 455 H HA 0.611 5.245 4.556 0.130 0.000 0.316 455 H C 1.304 176.688 175.328 0.094 0.000 1.059 455 H CA 0.315 56.413 56.048 0.083 0.000 1.461 455 H CB 1.886 31.704 29.762 0.094 0.000 1.475 455 H HN 1.004 nan 8.280 nan 0.000 0.531 456 A N 3.182 126.127 122.820 0.207 0.000 1.940 456 A HA -0.275 4.126 4.320 0.135 0.000 0.219 456 A C 2.187 179.939 177.584 0.280 0.000 1.176 456 A CA 1.847 53.965 52.037 0.134 0.000 0.631 456 A CB -0.472 18.512 19.000 -0.027 0.000 0.814 456 A HN 0.885 nan 8.150 nan 0.000 0.446 457 Q N -0.833 119.198 119.800 0.384 0.000 2.124 457 Q HA -0.190 4.230 4.340 0.135 0.000 0.202 457 Q C 1.897 177.931 176.000 0.057 0.000 0.977 457 Q CA 1.872 57.764 55.803 0.149 0.000 0.850 457 Q CB -0.350 28.356 28.738 -0.054 0.000 0.901 457 Q HN 0.707 nan 8.270 nan 0.000 0.429 458 C N 0.369 119.749 119.300 0.133 0.000 2.449 458 C HA 0.016 4.557 4.460 0.135 0.000 0.283 458 C C 1.987 177.035 174.990 0.098 0.000 1.453 458 C CA 0.181 59.266 59.018 0.110 0.000 1.779 458 C CB -0.604 27.246 27.740 0.183 0.000 1.779 458 C HN 0.566 nan 8.230 nan 0.000 0.546 459 M N -0.054 119.618 119.600 0.119 0.000 2.428 459 M HA 0.096 4.657 4.480 0.135 0.000 0.239 459 M C 0.281 176.651 176.300 0.116 0.000 1.121 459 M CA 0.731 56.110 55.300 0.131 0.000 1.019 459 M CB -0.890 31.819 32.600 0.182 0.000 1.485 459 M HN 0.290 nan 8.290 nan 0.000 0.484 460 D N 1.588 122.042 120.400 0.090 0.000 2.800 460 D HA -0.166 4.555 4.640 0.135 0.000 0.232 460 D C -0.378 175.999 176.300 0.128 0.000 1.137 460 D CA 0.484 54.530 54.000 0.076 0.000 0.718 460 D CB -1.438 39.396 40.800 0.056 0.000 1.084 460 D HN 0.349 nan 8.370 nan 0.000 0.432 461 L N 1.005 122.333 121.223 0.175 0.000 2.319 461 L HA 0.151 4.572 4.340 0.135 0.000 0.280 461 L C 1.312 178.350 176.870 0.279 0.000 1.099 461 L CA 0.049 54.993 54.840 0.173 0.000 0.828 461 L CB 0.694 42.802 42.059 0.082 0.000 1.150 461 L HN -0.096 nan 8.230 nan 0.000 0.442 462 E N 1.847 122.165 120.200 0.197 0.000 2.404 462 E HA -0.076 4.355 4.350 0.135 0.000 0.261 462 E C 0.764 177.496 176.600 0.219 0.000 1.074 462 E CA -0.019 56.514 56.400 0.221 0.000 0.917 462 E CB 1.011 30.779 29.700 0.114 0.000 0.965 462 E HN 0.573 nan 8.360 nan 0.000 0.433 463 E N 3.115 123.488 120.200 0.288 0.000 2.070 463 E HA -0.316 4.115 4.350 0.135 0.000 0.197 463 E C 1.993 178.562 176.600 -0.052 0.000 1.004 463 E CA 2.023 58.536 56.400 0.188 0.000 0.805 463 E CB 0.047 29.883 29.700 0.226 0.000 0.744 463 E HN 0.542 nan 8.360 nan 0.000 0.451 464 R N -0.236 120.200 120.500 -0.105 0.000 2.091 464 R HA -0.125 4.296 4.340 0.135 0.000 0.238 464 R C 2.165 178.139 176.300 -0.544 0.000 1.136 464 R CA 2.000 57.884 56.100 -0.361 0.000 0.959 464 R CB -0.982 29.129 30.300 -0.317 0.000 0.856 464 R HN 0.065 nan 8.270 nan 0.000 0.437 465 T N 1.757 116.157 114.554 -0.257 0.000 2.746 465 T HA -0.092 4.339 4.350 0.135 0.000 0.267 465 T C 1.736 176.355 174.700 -0.136 0.000 1.039 465 T CA 1.257 63.266 62.100 -0.152 0.000 1.142 465 T CB -0.232 68.625 68.868 -0.018 0.000 0.866 465 T HN 0.167 nan 8.240 nan 0.000 0.444 466 L N 1.177 122.304 121.223 -0.159 0.000 2.046 466 L HA -0.016 4.404 4.340 0.135 0.000 0.208 466 L C 2.000 178.780 176.870 -0.149 0.000 1.077 466 L CA 1.572 56.292 54.840 -0.200 0.000 0.747 466 L CB -0.695 41.157 42.059 -0.345 0.000 0.896 466 L HN 0.145 nan 8.230 nan 0.000 0.432 467 I N -0.723 119.760 120.570 -0.144 0.000 2.252 467 I HA -0.256 3.995 4.170 0.135 0.000 0.245 467 I C 2.517 178.681 176.117 0.079 0.000 1.102 467 I CA 1.424 62.696 61.300 -0.047 0.000 1.385 467 I CB -1.614 36.367 38.000 -0.033 0.000 1.064 467 I HN 0.455 nan 8.210 nan 0.000 0.414 468 H N 0.201 119.264 119.070 -0.012 0.000 2.389 468 H HA -0.079 4.561 4.556 0.140 0.000 0.299 468 H C 2.436 177.763 175.328 -0.001 0.000 1.081 468 H CA 0.655 56.703 56.048 0.001 0.000 1.345 468 H CB 0.162 29.932 29.762 0.014 0.000 1.393 468 H HN 0.205 nan 8.280 nan 0.000 0.520 469 L N 0.562 121.848 121.223 0.106 0.000 2.046 469 L HA -0.186 4.234 4.340 0.135 0.000 0.208 469 L C 2.744 179.630 176.870 0.027 0.000 1.077 469 L CA 1.394 56.263 54.840 0.049 0.000 0.747 469 L CB -0.322 41.725 42.059 -0.019 0.000 0.896 469 L HN 0.347 nan 8.230 nan 0.000 0.432 470 S N -1.039 114.668 115.700 0.011 0.000 2.474 470 S HA -0.155 4.396 4.470 0.135 0.000 0.235 470 S C 1.425 176.041 174.600 0.027 0.000 0.997 470 S CA 0.866 59.073 58.200 0.012 0.000 0.949 470 S CB -0.276 62.924 63.200 -0.000 0.000 0.766 470 S HN 0.502 nan 8.310 nan 0.000 0.517 471 E N 0.799 121.024 120.200 0.043 0.000 2.444 471 E HA 0.350 4.781 4.350 0.135 0.000 0.191 471 E C 0.699 177.315 176.600 0.026 0.000 1.041 471 E CA -0.068 56.353 56.400 0.036 0.000 0.883 471 E CB 0.661 30.389 29.700 0.048 0.000 1.024 471 E HN 0.644 nan 8.360 nan 0.000 0.470 472 G N 0.089 108.907 108.800 0.030 0.000 2.798 472 G HA2 0.233 4.274 3.960 0.135 0.000 0.286 472 G HA3 0.233 4.274 3.960 0.135 0.000 0.286 472 G C 0.184 175.098 174.900 0.023 0.000 1.389 472 G CA -0.526 44.589 45.100 0.025 0.000 0.894 472 G HN 0.050 nan 8.290 nan 0.000 0.488 473 S N -0.815 114.898 115.700 0.022 0.000 2.557 473 S HA 0.169 4.720 4.470 0.135 0.000 0.223 473 S C 0.465 175.083 174.600 0.029 0.000 0.969 473 S CA -0.521 57.691 58.200 0.019 0.000 0.927 473 S CB -0.277 62.931 63.200 0.014 0.000 0.806 473 S HN 0.446 nan 8.310 nan 0.000 0.489 474 N N 2.547 121.273 118.700 0.043 0.000 2.492 474 N HA 0.109 4.930 4.740 0.135 0.000 0.260 474 N C -0.441 175.107 175.510 0.062 0.000 1.215 474 N CA 0.406 53.495 53.050 0.064 0.000 0.923 474 N CB 0.580 39.116 38.487 0.082 0.000 1.092 474 N HN 0.412 nan 8.380 nan 0.000 0.448 475 K N 1.674 122.114 120.400 0.066 0.000 2.144 475 K HA 0.148 4.548 4.320 0.135 0.000 0.270 475 K C -0.660 175.934 176.600 -0.010 0.000 1.005 475 K CA -0.294 55.986 56.287 -0.012 0.000 0.932 475 K CB 0.958 33.426 32.500 -0.053 0.000 1.021 475 K HN 0.474 nan 8.250 nan 0.000 0.462 476 Y N 1.635 121.762 120.300 -0.288 0.000 2.446 476 Y HA 0.335 4.912 4.550 0.045 0.000 0.338 476 Y C -1.473 174.120 175.900 -0.511 0.000 1.055 476 Y CA -0.803 57.160 58.100 -0.228 0.000 1.101 476 Y CB 1.051 39.421 38.460 -0.150 0.000 1.221 476 Y HN 0.440 nan 8.280 nan 0.000 0.460 477 Y N 4.828 124.552 120.300 -0.960 0.000 2.326 477 Y HA 0.369 4.990 4.550 0.119 0.000 0.329 477 Y C 0.343 175.667 175.900 -0.959 0.000 0.973 477 Y CA -1.297 56.406 58.100 -0.660 0.000 1.162 477 Y CB 0.761 39.038 38.460 -0.304 0.000 1.147 477 Y HN 0.967 nan 8.280 nan 0.000 0.456 478 C N 0.881 119.919 119.300 -0.437 0.000 2.837 478 C HA 0.014 4.554 4.460 0.135 0.000 0.381 478 C C 1.720 176.627 174.990 -0.138 0.000 1.298 478 C CA -0.161 58.751 59.018 -0.177 0.000 2.083 478 C CB 0.027 27.754 27.740 -0.022 0.000 2.664 478 C HN 1.050 nan 8.230 nan 0.000 0.736 479 N N 0.471 119.144 118.700 -0.045 0.000 2.205 479 N HA -0.139 4.682 4.740 0.135 0.000 0.186 479 N C 1.758 177.208 175.510 -0.100 0.000 1.015 479 N CA 1.667 54.690 53.050 -0.045 0.000 0.862 479 N CB -0.099 38.391 38.487 0.005 0.000 0.986 479 N HN 0.742 nan 8.380 nan 0.000 0.429 480 E N 0.321 120.412 120.200 -0.182 0.000 2.106 480 E HA -0.145 4.286 4.350 0.135 0.000 0.192 480 E C 0.982 177.407 176.600 -0.292 0.000 0.984 480 E CA 1.183 57.411 56.400 -0.288 0.000 0.806 480 E CB -0.156 29.234 29.700 -0.516 0.000 0.750 480 E HN 0.707 nan 8.360 nan 0.000 0.458 481 H N -0.720 118.270 119.070 -0.133 0.000 2.740 481 H HA 0.128 4.765 4.556 0.134 0.000 0.265 481 H C 1.984 177.186 175.328 -0.211 0.000 0.978 481 H CA -0.127 55.753 56.048 -0.279 0.000 1.198 481 H CB 0.783 30.298 29.762 -0.412 0.000 1.467 481 H HN -0.093 nan 8.280 nan 0.000 0.511 482 V N 1.196 121.083 119.914 -0.045 0.000 2.453 482 V HA -0.285 3.916 4.120 0.135 0.000 0.252 482 V C 1.522 177.533 176.094 -0.138 0.000 1.068 482 V CA 2.005 64.246 62.300 -0.099 0.000 1.070 482 V CB -0.159 31.608 31.823 -0.092 0.000 0.664 482 V HN 0.537 nan 8.190 nan 0.000 0.461 483 Q N -0.576 119.163 119.800 -0.101 0.000 2.403 483 Q HA 0.250 4.670 4.340 0.135 0.000 0.203 483 Q C 0.319 176.262 176.000 -0.095 0.000 0.932 483 Q CA -0.029 55.720 55.803 -0.090 0.000 0.945 483 Q CB 0.228 28.929 28.738 -0.062 0.000 1.045 483 Q HN 0.573 nan 8.270 nan 0.000 0.511 484 I N 1.562 122.062 120.570 -0.118 0.000 2.416 484 I HA 0.108 4.359 4.170 0.135 0.000 0.288 484 I C 0.329 176.387 176.117 -0.099 0.000 1.051 484 I CA -0.722 60.518 61.300 -0.100 0.000 1.375 484 I CB 0.966 38.889 38.000 -0.128 0.000 1.407 484 I HN 0.032 nan 8.210 nan 0.000 0.516 485 A N 6.827 129.608 122.820 -0.066 0.000 2.537 485 A HA 0.076 4.477 4.320 0.135 0.000 0.260 485 A C 0.837 178.387 177.584 -0.056 0.000 1.082 485 A CA 0.030 52.029 52.037 -0.063 0.000 0.765 485 A CB -0.301 18.674 19.000 -0.041 0.000 1.019 485 A HN 0.785 nan 8.150 nan 0.000 0.507 486 R N 2.087 122.534 120.500 -0.087 0.000 2.788 486 R HA 0.267 4.688 4.340 0.135 0.000 0.264 486 R C 0.744 177.017 176.300 -0.045 0.000 1.267 486 R CA 0.460 56.516 56.100 -0.073 0.000 1.213 486 R CB 0.002 30.220 30.300 -0.137 0.000 1.256 486 R HN 0.777 nan 8.270 nan 0.000 0.556 487 A N 0.000 122.799 122.820 -0.036 0.000 2.254 487 A HA 0.000 4.401 4.320 0.135 0.000 0.244 487 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 487 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 487 A HN 0.000 nan 8.150 nan 0.000 0.486