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 3ndy_1_G DATA FIRST_RESID 381 DATA SEQUENCE SAVEVTYAIT NSWGSGASVN VTIKNNGTTP INGWTLKWTM PINQTITNMW DATA SEQUENCE SASFVASGTT LSVTNAGYNG TIAANGGTQS FGFNINYSGV LSKPTGFTVN DATA SEQUENCE GTECTVK 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 381 S HA 0.000 nan 4.470 nan 0.000 0.327 381 S C 0.000 174.611 174.600 0.018 0.000 1.055 381 S CA 0.000 58.214 58.200 0.023 0.000 1.107 381 S CB 0.000 63.219 63.200 0.031 0.000 0.593 382 A N 0.316 123.146 122.820 0.017 0.000 2.574 382 A HA 0.655 4.977 4.320 0.003 0.000 0.283 382 A C -0.109 177.479 177.584 0.006 0.000 1.270 382 A CA -0.139 51.903 52.037 0.010 0.000 0.945 382 A CB -0.240 18.765 19.000 0.009 0.000 1.127 382 A HN 1.017 nan 8.150 nan 0.000 0.522 383 V N 1.157 121.077 119.914 0.011 0.000 2.398 383 V HA 0.322 4.444 4.120 0.003 0.000 0.286 383 V C -0.322 175.768 176.094 -0.007 0.000 1.026 383 V CA -0.518 61.783 62.300 0.001 0.000 0.868 383 V CB 1.274 33.107 31.823 0.017 0.000 0.982 383 V HN 0.525 nan 8.190 nan 0.000 0.443 384 E N 3.170 123.349 120.200 -0.035 0.000 2.195 384 E HA 0.660 5.012 4.350 0.003 0.000 0.271 384 E C -1.392 175.142 176.600 -0.110 0.000 0.923 384 E CA -0.724 55.644 56.400 -0.053 0.000 0.790 384 E CB 2.765 32.434 29.700 -0.053 0.000 1.155 384 E HN 0.420 nan 8.360 nan 0.000 0.402 385 V N 2.387 122.210 119.914 -0.153 0.000 2.448 385 V HA 0.296 4.417 4.120 0.003 0.000 0.295 385 V C -0.333 175.585 176.094 -0.294 0.000 1.025 385 V CA -0.580 61.535 62.300 -0.309 0.000 0.859 385 V CB 1.976 33.438 31.823 -0.600 0.000 0.988 385 V HN 0.698 nan 8.190 nan 0.000 0.431 386 T N 5.045 119.432 114.554 -0.277 0.000 2.756 386 T HA 0.409 4.760 4.350 0.003 0.000 0.290 386 T C -1.056 173.493 174.700 -0.252 0.000 0.985 386 T CA -0.120 61.853 62.100 -0.212 0.000 0.955 386 T CB 0.336 69.104 68.868 -0.167 0.000 0.930 386 T HN 0.526 nan 8.240 nan 0.000 0.451 387 Y N 3.337 123.432 120.300 -0.341 0.000 2.402 387 Y HA 0.616 5.165 4.550 -0.001 0.000 0.332 387 Y C -0.392 175.357 175.900 -0.251 0.000 0.960 387 Y CA -0.840 57.053 58.100 -0.346 0.000 1.228 387 Y CB 0.404 38.685 38.460 -0.298 0.000 1.120 387 Y HN 0.768 nan 8.280 nan 0.000 0.491 388 A N 6.139 128.767 122.820 -0.319 0.000 2.413 388 A HA 0.758 5.080 4.320 0.003 0.000 0.307 388 A C -1.683 175.731 177.584 -0.282 0.000 1.087 388 A CA -0.785 51.125 52.037 -0.212 0.000 0.750 388 A CB 1.092 19.985 19.000 -0.177 0.000 1.296 388 A HN 0.524 nan 8.150 nan 0.000 0.423 389 I N 2.307 122.770 120.570 -0.179 0.000 2.304 389 I HA 0.230 4.402 4.170 0.003 0.000 0.291 389 I C 1.074 177.118 176.117 -0.121 0.000 1.018 389 I CA 0.054 61.247 61.300 -0.178 0.000 1.260 389 I CB 0.220 38.139 38.000 -0.135 0.000 1.390 389 I HN 0.727 nan 8.210 nan 0.000 0.475 390 T N 4.781 119.269 114.554 -0.111 0.000 2.896 390 T HA -0.024 4.327 4.350 0.003 0.000 0.263 390 T C 0.803 175.514 174.700 0.017 0.000 1.050 390 T CA 1.095 63.173 62.100 -0.036 0.000 1.140 390 T CB -0.121 68.750 68.868 0.005 0.000 0.877 390 T HN 0.613 nan 8.240 nan 0.000 0.457 391 N N -0.034 118.689 118.700 0.039 0.000 2.935 391 N HA 0.358 5.099 4.740 0.003 0.000 0.248 391 N C -2.013 173.530 175.510 0.056 0.000 1.276 391 N CA -0.471 52.650 53.050 0.118 0.000 0.906 391 N CB 1.582 40.219 38.487 0.250 0.000 1.564 391 N HN 0.164 nan 8.380 nan 0.000 0.500 392 S N 0.089 115.836 115.700 0.079 0.000 2.556 392 S HA 0.719 5.191 4.470 0.003 0.000 0.271 392 S C -1.497 173.180 174.600 0.129 0.000 1.135 392 S CA -0.901 57.219 58.200 -0.133 0.000 0.858 392 S CB 0.969 64.091 63.200 -0.131 0.000 1.114 392 S HN 0.772 nan 8.310 nan 0.000 0.468 393 W N 0.124 121.487 121.300 0.105 0.000 1.232 393 W HA 0.707 5.369 4.660 0.003 0.000 0.294 393 W C 0.757 177.294 176.519 0.029 0.000 0.854 393 W CA -0.585 56.794 57.345 0.057 0.000 2.354 393 W CB -0.164 29.318 29.460 0.038 0.000 1.496 393 W HN 1.468 nan 8.180 nan 0.000 0.511 394 G N 1.492 110.301 108.800 0.016 0.000 3.329 394 G HA2 -0.450 3.512 3.960 0.003 0.000 0.220 394 G HA3 -0.450 3.512 3.960 0.003 0.000 0.220 394 G C 1.330 176.047 174.900 -0.306 0.000 1.358 394 G CA 1.311 46.398 45.100 -0.023 0.000 0.856 394 G HN 0.852 nan 8.290 nan 0.000 0.551 395 S N 0.626 116.129 115.700 -0.328 0.000 2.540 395 S HA 0.614 5.086 4.470 0.003 0.000 0.218 395 S C 0.906 175.086 174.600 -0.699 0.000 0.977 395 S CA 0.975 58.871 58.200 -0.506 0.000 0.918 395 S CB 1.138 64.271 63.200 -0.112 0.000 0.806 395 S HN 2.154 nan 8.310 nan 0.000 0.496 396 G N -0.254 108.047 108.800 -0.831 0.000 2.559 396 G HA2 0.717 4.678 3.960 0.003 0.000 0.291 396 G HA3 0.717 4.678 3.960 0.003 0.000 0.291 396 G C -1.752 172.393 174.900 -1.258 0.000 1.424 396 G CA -0.253 44.430 45.100 -0.696 0.000 0.786 396 G HN 0.786 nan 8.290 nan 0.000 0.485 397 A N -0.827 121.424 122.820 -0.948 0.000 2.610 397 A HA 0.880 5.202 4.320 0.003 0.000 0.291 397 A C -0.732 176.621 177.584 -0.384 0.000 1.086 397 A CA 0.027 51.545 52.037 -0.866 0.000 0.677 397 A CB 1.500 20.281 19.000 -0.366 0.000 1.278 397 A HN 1.827 nan 8.150 nan 0.000 0.414 398 S N 0.046 115.665 115.700 -0.135 0.000 2.449 398 S HA 0.661 5.132 4.470 0.003 0.000 0.310 398 S C -0.915 173.562 174.600 -0.206 0.000 1.096 398 S CA -0.394 57.849 58.200 0.072 0.000 1.095 398 S CB 0.754 64.167 63.200 0.355 0.000 1.007 398 S HN 1.057 nan 8.310 nan 0.000 0.474 399 V N 5.753 125.349 119.914 -0.531 0.000 2.581 399 V HA 0.536 4.657 4.120 0.003 0.000 0.303 399 V C 0.052 175.674 176.094 -0.786 0.000 1.041 399 V CA -1.014 60.771 62.300 -0.858 0.000 0.907 399 V CB 1.863 32.747 31.823 -1.566 0.000 0.994 399 V HN 0.901 nan 8.190 nan 0.000 0.442 400 N N 2.644 120.969 118.700 -0.626 0.000 2.372 400 N HA 0.553 5.295 4.740 0.003 0.000 0.285 400 N C -1.571 173.548 175.510 -0.652 0.000 1.008 400 N CA -0.231 52.509 53.050 -0.516 0.000 0.880 400 N CB 2.182 40.516 38.487 -0.255 0.000 1.239 400 N HN 0.418 nan 8.380 nan 0.000 0.484 401 V N 2.561 122.000 119.914 -0.792 0.000 2.448 401 V HA 0.394 4.516 4.120 0.003 0.000 0.295 401 V C -0.014 175.761 176.094 -0.533 0.000 1.025 401 V CA -0.504 61.330 62.300 -0.777 0.000 0.859 401 V CB 1.555 32.710 31.823 -1.112 0.000 0.988 401 V HN 0.604 nan 8.190 nan 0.000 0.431 402 T N 6.309 120.643 114.554 -0.366 0.000 2.786 402 T HA 0.637 4.988 4.350 0.003 0.000 0.283 402 T C -0.259 174.286 174.700 -0.258 0.000 0.992 402 T CA -0.150 61.796 62.100 -0.256 0.000 0.954 402 T CB 0.891 69.650 68.868 -0.181 0.000 0.934 402 T HN 0.400 nan 8.240 nan 0.000 0.440 403 I N 3.314 123.723 120.570 -0.269 0.000 2.336 403 I HA 0.448 4.620 4.170 0.003 0.000 0.292 403 I C 0.251 176.251 176.117 -0.194 0.000 0.991 403 I CA -0.719 60.420 61.300 -0.268 0.000 1.227 403 I CB 1.253 39.011 38.000 -0.403 0.000 1.366 403 I HN 0.278 nan 8.210 nan 0.000 0.466 404 K N 5.357 125.674 120.400 -0.138 0.000 2.323 404 K HA 0.317 4.638 4.320 0.003 0.000 0.259 404 K C -0.990 175.572 176.600 -0.062 0.000 0.947 404 K CA -0.651 55.582 56.287 -0.090 0.000 0.819 404 K CB 1.368 33.823 32.500 -0.075 0.000 1.109 404 K HN 0.498 nan 8.250 nan 0.000 0.429 405 N N 3.831 122.505 118.700 -0.043 0.000 2.527 405 N HA 0.155 4.896 4.740 0.003 0.000 0.236 405 N C -0.566 174.938 175.510 -0.009 0.000 0.999 405 N CA -0.323 52.716 53.050 -0.019 0.000 0.935 405 N CB 0.666 39.150 38.487 -0.005 0.000 1.132 405 N HN 0.532 nan 8.380 nan 0.000 0.511 406 N N 1.411 120.106 118.700 -0.008 0.000 2.336 406 N HA 0.099 4.841 4.740 0.003 0.000 0.189 406 N C 0.754 176.266 175.510 0.003 0.000 1.113 406 N CA 0.007 53.055 53.050 -0.003 0.000 0.858 406 N CB 0.418 38.901 38.487 -0.006 0.000 0.970 406 N HN 0.584 nan 8.380 nan 0.000 0.471 407 G N -0.421 108.384 108.800 0.008 0.000 2.535 407 G HA2 0.060 4.022 3.960 0.003 0.000 0.282 407 G HA3 0.060 4.022 3.960 0.003 0.000 0.282 407 G C 0.794 175.702 174.900 0.013 0.000 1.350 407 G CA -0.059 45.048 45.100 0.012 0.000 1.039 407 G HN 0.081 nan 8.290 nan 0.000 0.509 408 T N -1.342 113.221 114.554 0.015 0.000 3.057 408 T HA 0.194 4.545 4.350 0.003 0.000 0.254 408 T C 0.692 175.404 174.700 0.019 0.000 1.094 408 T CA 0.741 62.850 62.100 0.015 0.000 1.088 408 T CB -0.203 68.673 68.868 0.013 0.000 0.934 408 T HN 0.365 nan 8.240 nan 0.000 0.497 409 T N 4.121 118.688 114.554 0.022 0.000 2.779 409 T HA 0.512 4.863 4.350 0.003 0.000 0.280 409 T C -2.752 171.967 174.700 0.033 0.000 0.987 409 T CA -1.214 60.901 62.100 0.026 0.000 0.966 409 T CB 1.663 70.547 68.868 0.027 0.000 0.933 409 T HN 0.055 nan 8.240 nan 0.000 0.442 410 P HA 0.166 nan 4.420 nan 0.000 0.267 410 P C -0.521 176.813 177.300 0.058 0.000 1.200 410 P CA -0.184 62.944 63.100 0.046 0.000 0.772 410 P CB 0.380 32.108 31.700 0.046 0.000 0.855 411 I N 3.143 123.759 120.570 0.077 0.000 2.291 411 I HA 0.140 4.312 4.170 0.003 0.000 0.290 411 I C 0.446 176.636 176.117 0.123 0.000 1.050 411 I CA -0.232 61.130 61.300 0.103 0.000 1.245 411 I CB 0.196 38.273 38.000 0.128 0.000 1.405 411 I HN 0.152 nan 8.210 nan 0.000 0.478 412 N N 6.561 125.313 118.700 0.086 0.000 2.719 412 N HA 0.260 5.002 4.740 0.003 0.000 0.243 412 N C 0.432 175.967 175.510 0.043 0.000 1.104 412 N CA 0.094 53.183 53.050 0.065 0.000 0.981 412 N CB 1.284 39.795 38.487 0.041 0.000 1.290 412 N HN 0.930 nan 8.380 nan 0.000 0.513 413 G N 2.452 111.276 108.800 0.040 0.000 2.970 413 G HA2 -0.149 3.813 3.960 0.003 0.000 0.249 413 G HA3 -0.149 3.813 3.960 0.003 0.000 0.249 413 G C -0.152 174.726 174.900 -0.037 0.000 1.113 413 G CA -0.786 44.277 45.100 -0.062 0.000 1.119 413 G HN 0.556 nan 8.290 nan 0.000 0.552 414 W N 1.659 122.949 121.300 -0.017 0.000 2.170 414 W HA 0.687 5.354 4.660 0.011 0.000 0.336 414 W C 0.146 176.651 176.519 -0.024 0.000 1.283 414 W CA 0.168 57.510 57.345 -0.005 0.000 1.224 414 W CB 0.608 30.078 29.460 0.016 0.000 1.132 414 W HN 0.898 nan 8.180 nan 0.000 0.571 415 T N 1.515 116.257 114.554 0.312 0.000 2.900 415 T HA 0.610 4.961 4.350 0.003 0.000 0.295 415 T C -1.449 173.496 174.700 0.408 0.000 1.044 415 T CA -0.974 61.253 62.100 0.212 0.000 0.995 415 T CB 2.115 71.006 68.868 0.038 0.000 1.072 415 T HN 0.551 nan 8.240 nan 0.000 0.473 416 L N 1.323 122.795 121.223 0.415 0.000 2.409 416 L HA 0.763 5.104 4.340 0.003 0.000 0.272 416 L C -0.724 176.323 176.870 0.296 0.000 0.980 416 L CA -0.539 54.555 54.840 0.423 0.000 0.826 416 L CB 1.763 44.161 42.059 0.566 0.000 1.268 416 L HN 0.920 nan 8.230 nan 0.000 0.407 417 K N 4.270 124.844 120.400 0.289 0.000 2.316 417 K HA 0.693 5.014 4.320 0.003 0.000 0.251 417 K C -1.867 174.912 176.600 0.298 0.000 0.934 417 K CA -0.603 55.759 56.287 0.126 0.000 0.802 417 K CB 1.667 34.202 32.500 0.058 0.000 1.171 417 K HN 0.721 nan 8.250 nan 0.000 0.426 418 W N 0.203 121.543 121.300 0.067 0.000 3.042 418 W HA 0.419 5.079 4.660 0.000 0.000 0.342 418 W C -1.511 174.947 176.519 -0.102 0.000 1.240 418 W CA -0.822 56.465 57.345 -0.097 0.000 1.166 418 W CB 0.376 29.668 29.460 -0.279 0.000 1.469 418 W HN 0.247 nan 8.180 nan 0.000 0.579 419 T N 4.152 118.804 114.554 0.164 0.000 2.728 419 T HA 0.250 4.601 4.350 0.003 0.000 0.296 419 T C 0.161 174.998 174.700 0.228 0.000 0.940 419 T CA -0.367 61.786 62.100 0.089 0.000 1.013 419 T CB 0.208 69.083 68.868 0.012 0.000 0.912 419 T HN 0.273 nan 8.240 nan 0.000 0.484 420 M N 5.240 124.935 119.600 0.159 0.000 2.184 420 M HA 0.240 4.721 4.480 0.003 0.000 0.351 420 M C -2.088 174.278 176.300 0.110 0.000 1.395 420 M CA -2.633 52.795 55.300 0.214 0.000 1.117 420 M CB 0.342 33.010 32.600 0.112 0.000 1.708 420 M HN 0.269 nan 8.290 nan 0.000 0.468 421 P HA 0.063 nan 4.420 nan 0.000 0.266 421 P C -0.299 177.033 177.300 0.052 0.000 1.193 421 P CA -0.154 62.968 63.100 0.037 0.000 0.770 421 P CB 0.103 31.808 31.700 0.008 0.000 0.836 422 I N -1.595 118.996 120.570 0.036 0.000 2.836 422 I HA 0.104 4.275 4.170 0.003 0.000 0.285 422 I C 0.383 176.536 176.117 0.059 0.000 1.174 422 I CA -0.292 61.033 61.300 0.043 0.000 1.405 422 I CB -0.093 37.925 38.000 0.030 0.000 1.385 422 I HN 0.351 nan 8.210 nan 0.000 0.594 423 N N 2.408 121.149 118.700 0.068 0.000 2.747 423 N HA -0.195 4.546 4.740 0.003 0.000 0.249 423 N C -0.825 174.761 175.510 0.126 0.000 1.107 423 N CA 0.889 53.991 53.050 0.086 0.000 0.707 423 N CB -1.130 37.405 38.487 0.081 0.000 1.054 423 N HN 0.804 nan 8.380 nan 0.000 0.555 424 Q N -0.362 119.514 119.800 0.126 0.000 2.375 424 Q HA 0.580 4.922 4.340 0.003 0.000 0.271 424 Q C -0.670 175.416 176.000 0.142 0.000 1.074 424 Q CA -0.431 55.470 55.803 0.165 0.000 0.808 424 Q CB 2.356 31.197 28.738 0.171 0.000 1.327 424 Q HN -0.011 nan 8.270 nan 0.000 0.441 425 T N 2.140 116.787 114.554 0.155 0.000 2.937 425 T HA 0.433 4.784 4.350 0.003 0.000 0.297 425 T C -0.214 174.569 174.700 0.139 0.000 0.991 425 T CA -0.534 61.643 62.100 0.128 0.000 0.990 425 T CB 0.668 69.611 68.868 0.125 0.000 0.991 425 T HN 0.390 nan 8.240 nan 0.000 0.440 426 I N 3.540 124.137 120.570 0.046 0.000 2.533 426 I HA 0.104 4.276 4.170 0.003 0.000 0.284 426 I C 1.908 178.113 176.117 0.146 0.000 1.109 426 I CA 0.033 61.329 61.300 -0.006 0.000 1.412 426 I CB 1.114 38.764 38.000 -0.584 0.000 1.396 426 I HN 0.811 nan 8.210 nan 0.000 0.543 427 T N 1.517 116.212 114.554 0.234 0.000 3.039 427 T HA 0.102 4.454 4.350 0.003 0.000 0.250 427 T C 0.466 175.348 174.700 0.303 0.000 1.052 427 T CA -0.029 62.228 62.100 0.262 0.000 1.125 427 T CB 0.124 69.150 68.868 0.263 0.000 0.908 427 T HN 0.724 nan 8.240 nan 0.000 0.473 428 N N 0.166 119.075 118.700 0.347 0.000 2.859 428 N HA 0.381 5.123 4.740 0.003 0.000 0.250 428 N C -1.777 173.971 175.510 0.396 0.000 1.341 428 N CA -0.816 52.471 53.050 0.395 0.000 0.881 428 N CB 1.759 40.479 38.487 0.389 0.000 1.516 428 N HN 0.365 nan 8.380 nan 0.000 0.503 429 M N 0.628 120.465 119.600 0.395 0.000 2.501 429 M HA 0.698 5.180 4.480 0.003 0.000 0.293 429 M C -2.078 174.451 176.300 0.381 0.000 1.192 429 M CA -0.591 54.843 55.300 0.223 0.000 0.886 429 M CB 2.296 35.049 32.600 0.255 0.000 1.710 429 M HN 0.723 nan 8.290 nan 0.000 0.457 430 W N 1.428 122.941 121.300 0.355 0.000 2.864 430 W HA 0.775 5.437 4.660 0.004 0.000 0.343 430 W C -0.231 176.493 176.519 0.342 0.000 1.109 430 W CA -0.842 56.678 57.345 0.291 0.000 1.192 430 W CB 0.659 30.260 29.460 0.235 0.000 1.426 430 W HN 0.788 nan 8.180 nan 0.000 0.529 431 S N -0.075 115.922 115.700 0.495 0.000 3.382 431 S HA 0.119 4.591 4.470 0.003 0.000 0.293 431 S C -0.132 174.601 174.600 0.223 0.000 1.262 431 S CA 1.355 59.809 58.200 0.423 0.000 0.969 431 S CB -1.967 61.553 63.200 0.534 0.000 1.136 431 S HN 1.744 nan 8.310 nan 0.000 0.635 432 A N -0.176 122.715 122.820 0.118 0.000 2.522 432 A HA 0.782 5.104 4.320 0.003 0.000 0.291 432 A C -0.354 177.206 177.584 -0.040 0.000 1.039 432 A CA 0.033 52.014 52.037 -0.093 0.000 0.643 432 A CB 0.518 19.337 19.000 -0.301 0.000 1.310 432 A HN 1.329 nan 8.150 nan 0.000 0.436 433 S N -0.585 115.044 115.700 -0.119 0.000 2.667 433 S HA 0.989 5.460 4.470 0.003 0.000 0.292 433 S C -0.641 173.950 174.600 -0.016 0.000 1.126 433 S CA -0.261 57.912 58.200 -0.044 0.000 0.881 433 S CB 1.626 64.753 63.200 -0.121 0.000 1.132 433 S HN 2.062 nan 8.310 nan 0.000 0.492 434 F N -1.484 118.361 119.950 -0.176 0.000 2.645 434 F HA 0.873 5.402 4.527 0.002 0.000 0.310 434 F C -1.867 173.832 175.800 -0.169 0.000 1.102 434 F CA -1.297 56.576 58.000 -0.211 0.000 0.952 434 F CB 1.112 39.959 39.000 -0.255 0.000 1.326 434 F HN 0.458 nan 8.300 nan 0.000 0.456 435 V N 2.145 122.011 119.914 -0.080 0.000 2.483 435 V HA 0.792 4.914 4.120 0.003 0.000 0.297 435 V C -0.271 175.835 176.094 0.019 0.000 1.027 435 V CA -0.704 61.520 62.300 -0.125 0.000 0.855 435 V CB 1.234 32.982 31.823 -0.125 0.000 0.995 435 V HN 1.186 nan 8.190 nan 0.000 0.424 436 A N 3.394 126.254 122.820 0.066 0.000 2.274 436 A HA 0.785 5.106 4.320 0.003 0.000 0.309 436 A C 0.091 177.671 177.584 -0.007 0.000 1.226 436 A CA -0.339 51.733 52.037 0.057 0.000 0.853 436 A CB 1.164 20.249 19.000 0.143 0.000 1.146 436 A HN 0.913 nan 8.150 nan 0.000 0.518 437 S N 2.635 118.316 115.700 -0.033 0.000 2.620 437 S HA 0.567 5.039 4.470 0.003 0.000 0.244 437 S C 0.538 175.120 174.600 -0.030 0.000 1.192 437 S CA 0.767 58.947 58.200 -0.032 0.000 1.148 437 S CB -0.382 62.792 63.200 -0.043 0.000 1.106 437 S HN 2.712 nan 8.310 nan 0.000 0.474 438 G N 3.923 112.713 108.800 -0.016 0.000 2.536 438 G HA2 -0.350 3.612 3.960 0.003 0.000 0.280 438 G HA3 -0.350 3.612 3.960 0.003 0.000 0.280 438 G C 0.876 175.769 174.900 -0.012 0.000 1.152 438 G CA 0.856 45.949 45.100 -0.012 0.000 0.970 438 G HN 1.641 nan 8.290 nan 0.000 0.549 439 T N -1.374 113.171 114.554 -0.015 0.000 3.129 439 T HA 0.408 4.759 4.350 0.003 0.000 0.251 439 T C 0.966 175.644 174.700 -0.037 0.000 1.117 439 T CA 1.600 63.693 62.100 -0.012 0.000 1.034 439 T CB 0.029 68.894 68.868 -0.005 0.000 0.968 439 T HN 0.740 nan 8.240 nan 0.000 0.526 440 T N 3.314 117.831 114.554 -0.062 0.000 2.799 440 T HA 0.525 4.877 4.350 0.003 0.000 0.286 440 T C -0.776 173.810 174.700 -0.189 0.000 0.973 440 T CA -0.665 61.368 62.100 -0.111 0.000 1.035 440 T CB 1.311 70.130 68.868 -0.082 0.000 0.932 440 T HN 0.093 nan 8.240 nan 0.000 0.469 441 L N 3.361 124.356 121.223 -0.380 0.000 2.319 441 L HA 0.523 4.864 4.340 0.003 0.000 0.281 441 L C -0.501 176.036 176.870 -0.555 0.000 1.005 441 L CA -0.331 54.174 54.840 -0.559 0.000 0.828 441 L CB 1.408 42.828 42.059 -1.066 0.000 1.227 441 L HN 0.602 nan 8.230 nan 0.000 0.415 442 S N 4.054 119.571 115.700 -0.306 0.000 2.456 442 S HA 0.596 5.068 4.470 0.003 0.000 0.316 442 S C -0.253 174.244 174.600 -0.171 0.000 1.089 442 S CA -0.469 57.606 58.200 -0.208 0.000 1.101 442 S CB 1.838 64.965 63.200 -0.122 0.000 0.995 442 S HN 0.366 nan 8.310 nan 0.000 0.468 443 V N 3.496 123.319 119.914 -0.152 0.000 2.483 443 V HA 0.568 4.689 4.120 0.003 0.000 0.295 443 V C 0.167 176.148 176.094 -0.188 0.000 1.035 443 V CA -0.497 61.714 62.300 -0.148 0.000 0.896 443 V CB 1.867 33.597 31.823 -0.154 0.000 0.986 443 V HN 0.847 nan 8.190 nan 0.000 0.447 444 T N 3.802 118.146 114.554 -0.351 0.000 2.863 444 T HA 0.364 4.716 4.350 0.003 0.000 0.285 444 T C -0.024 174.150 174.700 -0.877 0.000 1.009 444 T CA -0.679 61.093 62.100 -0.548 0.000 0.989 444 T CB 1.273 69.929 68.868 -0.353 0.000 1.004 444 T HN 0.938 nan 8.240 nan 0.000 0.455 445 N N 1.071 118.907 118.700 -1.440 0.000 2.307 445 N HA 0.256 4.997 4.740 0.003 0.000 0.230 445 N C 0.591 175.704 175.510 -0.661 0.000 1.297 445 N CA -0.235 51.990 53.050 -1.374 0.000 0.884 445 N CB 0.417 37.955 38.487 -1.581 0.000 1.115 445 N HN 0.624 nan 8.380 nan 0.000 0.436 446 A N -0.444 122.056 122.820 -0.534 0.000 2.462 446 A HA 0.523 4.845 4.320 0.003 0.000 0.261 446 A C 1.513 178.751 177.584 -0.578 0.000 1.323 446 A CA 0.148 51.883 52.037 -0.503 0.000 0.913 446 A CB -1.403 17.280 19.000 -0.529 0.000 1.028 446 A HN 1.282 nan 8.150 nan 0.000 0.511 447 G N 0.354 108.893 108.800 -0.435 0.000 4.039 447 G HA2 -0.505 3.456 3.960 0.003 0.000 0.220 447 G HA3 -0.505 3.456 3.960 0.003 0.000 0.220 447 G C 1.106 175.907 174.900 -0.165 0.000 1.391 447 G CA 1.116 46.069 45.100 -0.246 0.000 0.920 447 G HN 1.251 nan 8.290 nan 0.000 0.599 448 Y N 2.494 122.809 120.300 0.025 0.000 2.497 448 Y HA 0.182 4.734 4.550 0.003 0.000 0.292 448 Y C 1.762 177.716 175.900 0.089 0.000 1.137 448 Y CA 1.295 59.426 58.100 0.053 0.000 1.285 448 Y CB -0.479 38.015 38.460 0.058 0.000 0.991 448 Y HN 0.505 nan 8.280 nan 0.000 0.556 449 N N 0.132 118.755 118.700 -0.128 0.000 2.338 449 N HA 0.210 4.952 4.740 0.003 0.000 0.251 449 N C 1.206 176.836 175.510 0.200 0.000 1.199 449 N CA 0.125 53.254 53.050 0.130 0.000 0.879 449 N CB -0.143 38.471 38.487 0.212 0.000 1.159 449 N HN 0.372 nan 8.380 nan 0.000 0.514 450 G N -0.443 108.378 108.800 0.034 0.000 2.511 450 G HA2 -0.058 3.904 3.960 0.003 0.000 0.217 450 G HA3 -0.058 3.904 3.960 0.003 0.000 0.217 450 G C 0.140 175.154 174.900 0.189 0.000 1.133 450 G CA 0.404 45.484 45.100 -0.032 0.000 0.792 450 G HN 0.325 nan 8.290 nan 0.000 0.539 451 T N 1.590 116.261 114.554 0.195 0.000 2.743 451 T HA 0.471 4.823 4.350 0.003 0.000 0.292 451 T C -0.014 174.800 174.700 0.189 0.000 0.972 451 T CA -0.266 61.941 62.100 0.177 0.000 0.967 451 T CB 1.334 70.266 68.868 0.107 0.000 0.926 451 T HN 0.050 nan 8.240 nan 0.000 0.459 452 I N 3.304 123.983 120.570 0.181 0.000 2.308 452 I HA 0.388 4.560 4.170 0.003 0.000 0.293 452 I C 1.022 177.177 176.117 0.063 0.000 1.078 452 I CA -0.833 60.520 61.300 0.088 0.000 1.292 452 I CB 0.492 38.502 38.000 0.017 0.000 1.423 452 I HN 0.589 nan 8.210 nan 0.000 0.493 453 A N 5.303 128.154 122.820 0.052 0.000 2.483 453 A HA 0.565 4.886 4.320 0.003 0.000 0.238 453 A C 0.738 178.338 177.584 0.027 0.000 1.070 453 A CA -0.137 51.924 52.037 0.041 0.000 0.770 453 A CB 0.306 19.328 19.000 0.038 0.000 1.008 453 A HN 0.854 nan 8.150 nan 0.000 0.497 454 A N 1.560 124.395 122.820 0.026 0.000 2.346 454 A HA 0.435 4.756 4.320 0.003 0.000 0.255 454 A C 0.752 178.344 177.584 0.013 0.000 1.113 454 A CA 0.279 52.328 52.037 0.020 0.000 0.798 454 A CB -0.553 18.459 19.000 0.020 0.000 1.073 454 A HN 1.461 nan 8.150 nan 0.000 0.502 455 N N -1.157 117.549 118.700 0.009 0.000 2.740 455 N HA -0.134 4.607 4.740 0.003 0.000 0.248 455 N C 0.574 176.086 175.510 0.003 0.000 1.062 455 N CA 1.298 54.352 53.050 0.006 0.000 0.704 455 N CB -1.311 37.181 38.487 0.008 0.000 0.968 455 N HN 2.010 nan 8.380 nan 0.000 0.547 456 G N -2.490 106.309 108.800 -0.002 0.000 2.163 456 G HA2 -0.114 3.847 3.960 0.003 0.000 0.213 456 G HA3 -0.114 3.847 3.960 0.003 0.000 0.213 456 G C 0.431 175.326 174.900 -0.008 0.000 0.991 456 G CA -0.110 44.986 45.100 -0.007 0.000 0.653 456 G HN 0.808 nan 8.290 nan 0.000 0.518 457 G N 0.138 108.937 108.800 -0.002 0.000 2.544 457 G HA2 0.625 4.586 3.960 0.003 0.000 0.242 457 G HA3 0.625 4.586 3.960 0.003 0.000 0.242 457 G C 0.408 175.298 174.900 -0.017 0.000 1.247 457 G CA 1.194 46.295 45.100 0.001 0.000 0.840 457 G HN 1.479 nan 8.290 nan 0.000 0.578 458 T N -1.031 113.514 114.554 -0.016 0.000 2.906 458 T HA 0.741 5.093 4.350 0.003 0.000 0.295 458 T C -0.876 173.806 174.700 -0.031 0.000 1.075 458 T CA -0.947 61.126 62.100 -0.046 0.000 1.005 458 T CB 2.501 71.339 68.868 -0.049 0.000 1.136 458 T HN 0.446 nan 8.240 nan 0.000 0.498 459 Q N 0.540 120.285 119.800 -0.092 0.000 2.379 459 Q HA 0.670 5.011 4.340 0.003 0.000 0.278 459 Q C -1.308 174.649 176.000 -0.071 0.000 1.068 459 Q CA -0.778 55.005 55.803 -0.032 0.000 0.816 459 Q CB 2.749 31.489 28.738 0.003 0.000 1.387 459 Q HN 0.836 nan 8.270 nan 0.000 0.413 460 S N 1.322 117.066 115.700 0.074 0.000 2.570 460 S HA 0.887 5.358 4.470 0.003 0.000 0.286 460 S C -1.000 173.769 174.600 0.281 0.000 1.099 460 S CA -0.633 57.602 58.200 0.059 0.000 0.913 460 S CB 1.167 64.370 63.200 0.005 0.000 1.085 460 S HN 0.512 nan 8.310 nan 0.000 0.480 461 F N -1.056 118.931 119.950 0.061 0.000 2.715 461 F HA 0.999 5.526 4.527 -0.001 0.000 0.318 461 F C -0.098 175.657 175.800 -0.074 0.000 1.141 461 F CA -0.904 57.151 58.000 0.093 0.000 0.950 461 F CB 0.977 40.092 39.000 0.191 0.000 1.374 461 F HN 0.775 nan 8.300 nan 0.000 0.477 462 G N -0.093 108.499 108.800 -0.346 0.000 2.695 462 G HA2 0.749 4.710 3.960 0.003 0.000 0.290 462 G HA3 0.749 4.710 3.960 0.003 0.000 0.290 462 G C -2.159 171.952 174.900 -1.316 0.000 1.410 462 G CA -0.776 43.852 45.100 -0.786 0.000 0.844 462 G HN 1.300 nan 8.290 nan 0.000 0.478 463 F N -1.754 117.526 119.950 -1.117 0.000 2.741 463 F HA 0.657 5.184 4.527 -0.000 0.000 0.311 463 F C -1.316 174.363 175.800 -0.202 0.000 1.149 463 F CA -1.611 55.877 58.000 -0.852 0.000 0.930 463 F CB 1.092 39.894 39.000 -0.330 0.000 1.312 463 F HN 0.332 nan 8.300 nan 0.000 0.450 464 N N 1.828 120.720 118.700 0.319 0.000 2.417 464 N HA 0.716 5.458 4.740 0.003 0.000 0.300 464 N C -0.974 174.787 175.510 0.419 0.000 1.102 464 N CA -0.472 52.827 53.050 0.415 0.000 0.886 464 N CB 2.227 41.063 38.487 0.582 0.000 1.203 464 N HN 0.847 nan 8.380 nan 0.000 0.496 465 I N -1.502 119.261 120.570 0.322 0.000 2.785 465 I HA 0.574 4.746 4.170 0.003 0.000 0.302 465 I C -0.662 175.605 176.117 0.250 0.000 1.069 465 I CA -0.983 60.499 61.300 0.303 0.000 1.045 465 I CB 2.006 40.192 38.000 0.310 0.000 1.236 465 I HN 0.034 nan 8.210 nan 0.000 0.429 466 N N 3.293 122.127 118.700 0.224 0.000 2.473 466 N HA 0.544 5.285 4.740 0.003 0.000 0.291 466 N C -1.349 174.264 175.510 0.173 0.000 1.083 466 N CA -0.236 52.903 53.050 0.148 0.000 0.951 466 N CB 1.507 40.071 38.487 0.129 0.000 1.164 466 N HN 0.747 nan 8.380 nan 0.000 0.480 467 Y N -1.712 118.599 120.300 0.018 0.000 2.615 467 Y HA 0.748 5.300 4.550 0.004 0.000 0.341 467 Y C -0.703 175.201 175.900 0.007 0.000 1.089 467 Y CA -1.168 56.938 58.100 0.011 0.000 1.049 467 Y CB 0.901 39.352 38.460 -0.015 0.000 1.296 467 Y HN 0.431 nan 8.280 nan 0.000 0.470 468 S N 0.464 116.278 115.700 0.191 0.000 2.599 468 S HA 0.889 5.361 4.470 0.003 0.000 0.287 468 S C 0.175 174.901 174.600 0.210 0.000 1.105 468 S CA -0.399 57.864 58.200 0.105 0.000 0.899 468 S CB 1.223 64.451 63.200 0.047 0.000 1.100 468 S HN 2.373 nan 8.310 nan 0.000 0.482 469 G N 0.326 109.213 108.800 0.146 0.000 2.552 469 G HA2 -0.185 3.776 3.960 0.003 0.000 0.265 469 G HA3 -0.185 3.776 3.960 0.003 0.000 0.265 469 G C -0.381 174.611 174.900 0.154 0.000 1.234 469 G CA -0.260 44.913 45.100 0.121 0.000 0.944 469 G HN 1.689 nan 8.290 nan 0.000 0.568 470 V N 1.061 121.014 119.914 0.065 0.000 2.555 470 V HA 0.400 4.521 4.120 0.003 0.000 0.286 470 V C 0.942 176.971 176.094 -0.109 0.000 1.044 470 V CA 0.108 62.405 62.300 -0.006 0.000 1.026 470 V CB 1.348 33.155 31.823 -0.026 0.000 0.981 470 V HN 0.899 nan 8.190 nan 0.000 0.480 471 L N 6.795 127.840 121.223 -0.296 0.000 2.454 471 L HA 0.326 4.667 4.340 0.003 0.000 0.284 471 L C 0.632 177.339 176.870 -0.272 0.000 1.139 471 L CA 0.612 55.139 54.840 -0.522 0.000 0.911 471 L CB -0.044 41.486 42.059 -0.882 0.000 1.262 471 L HN 0.842 nan 8.230 nan 0.000 0.453 472 S N 3.632 119.220 115.700 -0.187 0.000 2.690 472 S HA 0.701 5.173 4.470 0.003 0.000 0.291 472 S C -0.249 174.251 174.600 -0.167 0.000 1.138 472 S CA -0.916 57.196 58.200 -0.146 0.000 1.013 472 S CB 1.527 64.660 63.200 -0.111 0.000 1.053 472 S HN 0.575 nan 8.310 nan 0.000 0.539 473 K N 0.945 121.219 120.400 -0.211 0.000 2.156 473 K HA 0.559 4.881 4.320 0.003 0.000 0.254 473 K C -2.751 173.577 176.600 -0.453 0.000 0.950 473 K CA -2.128 53.927 56.287 -0.388 0.000 0.849 473 K CB 0.794 33.085 32.500 -0.349 0.000 1.100 473 K HN 0.399 nan 8.250 nan 0.000 0.434 474 P HA -0.079 nan 4.420 nan 0.000 0.267 474 P C 0.363 177.306 177.300 -0.595 0.000 1.201 474 P CA 0.096 62.787 63.100 -0.682 0.000 0.775 474 P CB 0.587 31.558 31.700 -1.215 0.000 0.854 475 T N -1.218 113.069 114.554 -0.444 0.000 3.010 475 T HA 0.259 4.611 4.350 0.003 0.000 0.252 475 T C 0.883 175.407 174.700 -0.293 0.000 1.047 475 T CA 0.409 62.337 62.100 -0.287 0.000 1.140 475 T CB -0.304 68.460 68.868 -0.174 0.000 0.885 475 T HN 0.503 nan 8.240 nan 0.000 0.464 476 G N -0.031 108.520 108.800 -0.416 0.000 2.574 476 G HA2 0.642 4.603 3.960 0.003 0.000 0.299 476 G HA3 0.642 4.603 3.960 0.003 0.000 0.299 476 G C -1.795 172.810 174.900 -0.491 0.000 1.298 476 G CA -1.017 43.918 45.100 -0.276 0.000 0.952 476 G HN 0.237 nan 8.290 nan 0.000 0.477 477 F N -0.044 119.953 119.950 0.078 0.000 2.578 477 F HA 0.646 5.173 4.527 -0.000 0.000 0.311 477 F C 0.326 176.201 175.800 0.125 0.000 1.094 477 F CA -0.717 57.375 58.000 0.154 0.000 0.923 477 F CB 3.119 42.202 39.000 0.139 0.000 1.230 477 F HN 0.581 nan 8.300 nan 0.000 0.450 478 T N -0.569 114.184 114.554 0.331 0.000 2.861 478 T HA 0.800 5.152 4.350 0.003 0.000 0.287 478 T C -1.388 173.450 174.700 0.230 0.000 1.003 478 T CA -0.798 61.433 62.100 0.218 0.000 0.977 478 T CB 1.559 70.512 68.868 0.142 0.000 0.996 478 T HN 0.363 nan 8.240 nan 0.000 0.448 479 V N 3.363 123.385 119.914 0.180 0.000 2.407 479 V HA 0.374 4.496 4.120 0.003 0.000 0.291 479 V C -0.152 176.028 176.094 0.144 0.000 1.018 479 V CA -1.046 61.363 62.300 0.183 0.000 0.842 479 V CB 0.636 32.549 31.823 0.150 0.000 0.996 479 V HN 1.094 nan 8.190 nan 0.000 0.426 480 N N 4.199 122.986 118.700 0.144 0.000 2.707 480 N HA -0.221 4.521 4.740 0.003 0.000 0.253 480 N C 1.172 176.728 175.510 0.076 0.000 0.998 480 N CA 1.557 54.666 53.050 0.099 0.000 0.751 480 N CB -1.035 37.512 38.487 0.099 0.000 0.920 480 N HN 1.438 nan 8.380 nan 0.000 0.539 481 G N -3.021 105.825 108.800 0.077 0.000 2.253 481 G HA2 -0.327 3.635 3.960 0.003 0.000 0.251 481 G HA3 -0.327 3.635 3.960 0.003 0.000 0.251 481 G C 0.286 175.223 174.900 0.063 0.000 0.998 481 G CA 0.481 45.617 45.100 0.060 0.000 0.621 481 G HN 0.538 nan 8.290 nan 0.000 0.524 482 T N 2.730 117.328 114.554 0.073 0.000 2.743 482 T HA 0.458 4.809 4.350 0.003 0.000 0.293 482 T C 0.111 174.861 174.700 0.082 0.000 0.945 482 T CA -0.325 61.816 62.100 0.068 0.000 1.030 482 T CB 1.274 70.179 68.868 0.062 0.000 0.912 482 T HN 0.245 nan 8.240 nan 0.000 0.483 483 E N 2.242 122.485 120.200 0.072 0.000 2.417 483 E HA 0.072 4.424 4.350 0.003 0.000 0.261 483 E C 0.009 176.661 176.600 0.086 0.000 1.000 483 E CA 0.018 56.467 56.400 0.082 0.000 0.919 483 E CB 0.463 30.199 29.700 0.059 0.000 0.955 483 E HN 0.632 nan 8.360 nan 0.000 0.455 484 C N 2.447 121.820 119.300 0.122 0.000 2.362 484 C HA 0.354 4.815 4.460 0.003 0.000 0.363 484 C C 0.851 175.897 174.990 0.094 0.000 1.220 484 C CA -0.625 58.457 59.018 0.106 0.000 2.379 484 C CB 0.943 28.762 27.740 0.132 0.000 2.351 484 C HN 0.574 nan 8.230 nan 0.000 0.582 485 T N 1.733 116.321 114.554 0.056 0.000 2.856 485 T HA 0.432 4.784 4.350 0.003 0.000 0.292 485 T C -0.112 174.616 174.700 0.045 0.000 0.980 485 T CA -0.291 61.835 62.100 0.043 0.000 1.091 485 T CB 0.837 69.715 68.868 0.016 0.000 0.936 485 T HN 0.703 nan 8.240 nan 0.000 0.503 486 V N 1.758 121.708 119.914 0.060 0.000 2.364 486 V HA 0.554 4.675 4.120 0.003 0.000 0.272 486 V C 0.178 176.275 176.094 0.006 0.000 1.036 486 V CA -0.890 61.444 62.300 0.056 0.000 0.880 486 V CB 0.445 32.343 31.823 0.125 0.000 0.991 486 V HN 0.646 nan 8.190 nan 0.000 0.460 487 K N 0.000 120.383 120.400 -0.028 0.000 2.780 487 K HA 0.000 4.322 4.320 0.003 0.000 0.191 487 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 487 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 487 K HN 0.000 nan 8.250 nan 0.000 0.543