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_H 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 0.000 174.607 174.600 0.011 0.000 1.055 381 S CA 0.000 58.210 58.200 0.017 0.000 1.107 381 S CB 0.000 63.216 63.200 0.026 0.000 0.593 382 A N 2.521 125.348 122.820 0.011 0.000 2.278 382 A HA 0.535 4.838 4.320 -0.028 0.000 0.212 382 A C 0.091 177.675 177.584 0.001 0.000 1.213 382 A CA 0.272 52.312 52.037 0.006 0.000 0.840 382 A CB -0.087 18.918 19.000 0.007 0.000 0.866 382 A HN 0.823 nan 8.150 nan 0.000 0.489 383 V N 1.116 121.033 119.914 0.004 0.000 2.409 383 V HA 0.308 4.411 4.120 -0.028 0.000 0.291 383 V C -0.580 175.504 176.094 -0.016 0.000 1.020 383 V CA -0.660 61.636 62.300 -0.007 0.000 0.848 383 V CB 1.338 33.166 31.823 0.008 0.000 0.990 383 V HN 0.470 nan 8.190 nan 0.000 0.430 384 E N 3.281 123.453 120.200 -0.046 0.000 2.183 384 E HA 0.662 4.995 4.350 -0.028 0.000 0.271 384 E C -1.333 175.191 176.600 -0.126 0.000 0.919 384 E CA -0.694 55.668 56.400 -0.063 0.000 0.781 384 E CB 2.797 32.462 29.700 -0.058 0.000 1.140 384 E HN 0.423 nan 8.360 nan 0.000 0.402 385 V N 2.493 122.308 119.914 -0.165 0.000 2.495 385 V HA 0.313 4.416 4.120 -0.028 0.000 0.298 385 V C -0.303 175.616 176.094 -0.291 0.000 1.031 385 V CA -0.565 61.535 62.300 -0.333 0.000 0.871 385 V CB 2.025 33.455 31.823 -0.655 0.000 0.988 385 V HN 0.701 nan 8.190 nan 0.000 0.432 386 T N 4.951 119.329 114.554 -0.292 0.000 2.788 386 T HA 0.397 4.730 4.350 -0.028 0.000 0.296 386 T C -1.080 173.465 174.700 -0.258 0.000 1.009 386 T CA -0.140 61.831 62.100 -0.214 0.000 0.949 386 T CB 0.292 69.056 68.868 -0.172 0.000 0.946 386 T HN 0.518 nan 8.240 nan 0.000 0.453 387 Y N 3.318 123.420 120.300 -0.329 0.000 2.356 387 Y HA 0.624 5.159 4.550 -0.024 0.000 0.334 387 Y C -0.400 175.357 175.900 -0.238 0.000 0.958 387 Y CA -0.881 57.019 58.100 -0.333 0.000 1.196 387 Y CB 0.467 38.774 38.460 -0.255 0.000 1.137 387 Y HN 0.758 nan 8.280 nan 0.000 0.485 388 A N 6.412 129.037 122.820 -0.325 0.000 2.435 388 A HA 0.721 5.024 4.320 -0.028 0.000 0.304 388 A C -1.671 175.743 177.584 -0.284 0.000 1.064 388 A CA -0.790 51.119 52.037 -0.214 0.000 0.727 388 A CB 1.060 19.952 19.000 -0.179 0.000 1.284 388 A HN 0.541 nan 8.150 nan 0.000 0.415 389 I N 2.605 123.070 120.570 -0.175 0.000 2.301 389 I HA 0.196 4.349 4.170 -0.028 0.000 0.292 389 I C 1.105 177.152 176.117 -0.117 0.000 1.046 389 I CA 0.110 61.307 61.300 -0.172 0.000 1.282 389 I CB 0.172 38.096 38.000 -0.128 0.000 1.409 389 I HN 0.730 nan 8.210 nan 0.000 0.484 390 T N 4.637 119.127 114.554 -0.108 0.000 2.896 390 T HA -0.040 4.293 4.350 -0.028 0.000 0.263 390 T C 0.798 175.512 174.700 0.024 0.000 1.050 390 T CA 1.069 63.149 62.100 -0.033 0.000 1.140 390 T CB -0.166 68.706 68.868 0.006 0.000 0.877 390 T HN 0.616 nan 8.240 nan 0.000 0.457 391 N N 0.216 118.941 118.700 0.043 0.000 2.928 391 N HA 0.240 4.963 4.740 -0.028 0.000 0.247 391 N C -2.029 173.536 175.510 0.091 0.000 1.141 391 N CA -0.424 52.706 53.050 0.134 0.000 0.977 391 N CB 1.352 39.994 38.487 0.258 0.000 1.663 391 N HN 0.146 nan 8.380 nan 0.000 0.509 392 S N 0.821 116.582 115.700 0.102 0.000 2.540 392 S HA 0.735 5.188 4.470 -0.028 0.000 0.275 392 S C -1.188 173.504 174.600 0.154 0.000 1.123 392 S CA -0.906 57.246 58.200 -0.080 0.000 0.907 392 S CB 0.856 64.008 63.200 -0.080 0.000 1.081 392 S HN 0.706 nan 8.310 nan 0.000 0.476 393 W N 0.681 122.056 121.300 0.125 0.000 1.433 393 W HA 0.709 5.353 4.660 -0.028 0.000 0.307 393 W C 0.821 177.361 176.519 0.035 0.000 0.846 393 W CA -0.630 56.757 57.345 0.070 0.000 2.535 393 W CB -0.230 29.261 29.460 0.051 0.000 1.570 393 W HN 1.355 nan 8.180 nan 0.000 0.544 394 G N 1.530 110.334 108.800 0.007 0.000 3.444 394 G HA2 -0.468 3.475 3.960 -0.028 0.000 0.222 394 G HA3 -0.468 3.475 3.960 -0.028 0.000 0.222 394 G C 1.350 176.010 174.900 -0.401 0.000 1.358 394 G CA 1.454 46.503 45.100 -0.085 0.000 0.880 394 G HN 0.875 nan 8.290 nan 0.000 0.555 395 S N 0.472 115.986 115.700 -0.310 0.000 2.539 395 S HA 0.616 5.069 4.470 -0.028 0.000 0.221 395 S C 0.879 175.228 174.600 -0.418 0.000 0.987 395 S CA 0.943 58.913 58.200 -0.382 0.000 0.929 395 S CB 1.134 64.305 63.200 -0.049 0.000 0.832 395 S HN 2.167 nan 8.310 nan 0.000 0.492 396 G N -0.306 108.113 108.800 -0.634 0.000 2.623 396 G HA2 0.719 4.662 3.960 -0.028 0.000 0.290 396 G HA3 0.719 4.662 3.960 -0.028 0.000 0.290 396 G C -1.569 172.508 174.900 -1.372 0.000 1.437 396 G CA -0.233 44.502 45.100 -0.608 0.000 0.798 396 G HN 0.801 nan 8.290 nan 0.000 0.488 397 A N -0.749 121.462 122.820 -1.016 0.000 2.602 397 A HA 0.906 5.209 4.320 -0.028 0.000 0.290 397 A C -0.777 176.576 177.584 -0.384 0.000 1.114 397 A CA -0.052 51.434 52.037 -0.919 0.000 0.683 397 A CB 1.495 20.232 19.000 -0.437 0.000 1.281 397 A HN 1.814 nan 8.150 nan 0.000 0.416 398 S N -0.255 115.367 115.700 -0.131 0.000 2.502 398 S HA 0.666 5.119 4.470 -0.028 0.000 0.304 398 S C -1.066 173.407 174.600 -0.212 0.000 1.097 398 S CA -0.393 57.837 58.200 0.049 0.000 1.045 398 S CB 0.924 64.318 63.200 0.324 0.000 1.019 398 S HN 1.060 nan 8.310 nan 0.000 0.481 399 V N 5.537 125.137 119.914 -0.523 0.000 2.628 399 V HA 0.574 4.677 4.120 -0.028 0.000 0.306 399 V C -0.013 175.619 176.094 -0.769 0.000 1.045 399 V CA -0.993 60.800 62.300 -0.845 0.000 0.905 399 V CB 1.907 32.791 31.823 -1.565 0.000 0.997 399 V HN 0.893 nan 8.190 nan 0.000 0.436 400 N N 2.423 120.741 118.700 -0.637 0.000 2.314 400 N HA 0.590 5.313 4.740 -0.028 0.000 0.294 400 N C -1.694 173.411 175.510 -0.674 0.000 1.029 400 N CA -0.207 52.526 53.050 -0.529 0.000 0.845 400 N CB 2.313 40.644 38.487 -0.261 0.000 1.321 400 N HN 0.412 nan 8.380 nan 0.000 0.481 401 V N 2.271 121.691 119.914 -0.822 0.000 2.495 401 V HA 0.459 4.562 4.120 -0.028 0.000 0.298 401 V C -0.093 175.657 176.094 -0.574 0.000 1.031 401 V CA -0.490 61.318 62.300 -0.821 0.000 0.871 401 V CB 1.703 32.820 31.823 -1.176 0.000 0.988 401 V HN 0.620 nan 8.190 nan 0.000 0.432 402 T N 5.986 120.299 114.554 -0.403 0.000 2.812 402 T HA 0.652 4.985 4.350 -0.028 0.000 0.282 402 T C -0.373 174.157 174.700 -0.284 0.000 0.990 402 T CA -0.169 61.762 62.100 -0.281 0.000 0.960 402 T CB 1.028 69.776 68.868 -0.201 0.000 0.948 402 T HN 0.399 nan 8.240 nan 0.000 0.438 403 I N 3.114 123.512 120.570 -0.285 0.000 2.354 403 I HA 0.462 4.615 4.170 -0.028 0.000 0.292 403 I C 0.205 176.199 176.117 -0.204 0.000 0.989 403 I CA -0.734 60.395 61.300 -0.284 0.000 1.188 403 I CB 1.391 39.148 38.000 -0.405 0.000 1.342 403 I HN 0.271 nan 8.210 nan 0.000 0.457 404 K N 5.127 125.437 120.400 -0.150 0.000 2.323 404 K HA 0.330 4.633 4.320 -0.028 0.000 0.259 404 K C -0.952 175.605 176.600 -0.070 0.000 0.947 404 K CA -0.668 55.560 56.287 -0.099 0.000 0.819 404 K CB 1.299 33.750 32.500 -0.081 0.000 1.109 404 K HN 0.489 nan 8.250 nan 0.000 0.429 405 N N 3.710 122.380 118.700 -0.050 0.000 2.527 405 N HA 0.164 4.887 4.740 -0.028 0.000 0.236 405 N C -0.610 174.892 175.510 -0.014 0.000 0.999 405 N CA -0.324 52.712 53.050 -0.025 0.000 0.935 405 N CB 0.697 39.178 38.487 -0.011 0.000 1.132 405 N HN 0.543 nan 8.380 nan 0.000 0.511 406 N N 1.398 120.091 118.700 -0.012 0.000 2.280 406 N HA 0.113 4.836 4.740 -0.028 0.000 0.192 406 N C 0.703 176.214 175.510 0.001 0.000 1.109 406 N CA -0.016 53.030 53.050 -0.007 0.000 0.855 406 N CB 0.536 39.018 38.487 -0.009 0.000 0.974 406 N HN 0.571 nan 8.380 nan 0.000 0.482 407 G N -0.454 108.349 108.800 0.005 0.000 2.535 407 G HA2 0.081 4.024 3.960 -0.028 0.000 0.282 407 G HA3 0.081 4.024 3.960 -0.028 0.000 0.282 407 G C 0.774 175.681 174.900 0.011 0.000 1.350 407 G CA -0.098 45.008 45.100 0.009 0.000 1.039 407 G HN 0.048 nan 8.290 nan 0.000 0.509 408 T N -1.214 113.348 114.554 0.013 0.000 3.057 408 T HA 0.169 4.502 4.350 -0.028 0.000 0.254 408 T C 0.786 175.496 174.700 0.017 0.000 1.094 408 T CA 0.790 62.898 62.100 0.013 0.000 1.088 408 T CB -0.226 68.649 68.868 0.012 0.000 0.934 408 T HN 0.378 nan 8.240 nan 0.000 0.497 409 T N 4.211 118.777 114.554 0.020 0.000 2.771 409 T HA 0.501 4.834 4.350 -0.028 0.000 0.281 409 T C -2.729 171.989 174.700 0.030 0.000 0.982 409 T CA -1.244 60.871 62.100 0.024 0.000 0.978 409 T CB 1.597 70.480 68.868 0.025 0.000 0.930 409 T HN 0.074 nan 8.240 nan 0.000 0.447 410 P HA 0.173 nan 4.420 nan 0.000 0.267 410 P C -0.500 176.833 177.300 0.055 0.000 1.200 410 P CA -0.214 62.912 63.100 0.044 0.000 0.772 410 P CB 0.366 32.093 31.700 0.044 0.000 0.855 411 I N 3.313 123.927 120.570 0.073 0.000 2.291 411 I HA 0.132 4.285 4.170 -0.028 0.000 0.290 411 I C 0.426 176.614 176.117 0.118 0.000 1.050 411 I CA -0.197 61.162 61.300 0.098 0.000 1.245 411 I CB 0.153 38.226 38.000 0.122 0.000 1.405 411 I HN 0.156 nan 8.210 nan 0.000 0.478 412 N N 6.558 125.308 118.700 0.084 0.000 2.602 412 N HA 0.288 5.010 4.740 -0.028 0.000 0.238 412 N C 0.379 175.915 175.510 0.043 0.000 1.084 412 N CA 0.047 53.136 53.050 0.065 0.000 0.952 412 N CB 1.383 39.894 38.487 0.041 0.000 1.244 412 N HN 0.917 nan 8.380 nan 0.000 0.512 413 G N 2.445 111.269 108.800 0.039 0.000 3.026 413 G HA2 -0.144 3.799 3.960 -0.028 0.000 0.252 413 G HA3 -0.144 3.799 3.960 -0.028 0.000 0.252 413 G C -0.248 174.634 174.900 -0.030 0.000 1.070 413 G CA -0.815 44.250 45.100 -0.059 0.000 1.183 413 G HN 0.552 nan 8.290 nan 0.000 0.571 414 W N 1.755 123.044 121.300 -0.018 0.000 2.218 414 W HA 0.711 5.351 4.660 -0.034 0.000 0.326 414 W C 0.118 176.624 176.519 -0.022 0.000 1.276 414 W CA -0.008 57.333 57.345 -0.007 0.000 1.210 414 W CB 0.751 30.217 29.460 0.010 0.000 1.143 414 W HN 0.835 nan 8.180 nan 0.000 0.563 415 T N 1.703 116.458 114.554 0.335 0.000 2.876 415 T HA 0.625 4.958 4.350 -0.028 0.000 0.289 415 T C -1.385 173.565 174.700 0.416 0.000 1.014 415 T CA -0.945 61.306 62.100 0.251 0.000 0.986 415 T CB 2.194 71.105 68.868 0.071 0.000 1.021 415 T HN 0.513 nan 8.240 nan 0.000 0.458 416 L N 1.609 123.092 121.223 0.432 0.000 2.381 416 L HA 0.713 5.036 4.340 -0.028 0.000 0.274 416 L C -1.017 176.085 176.870 0.386 0.000 0.988 416 L CA -0.483 54.627 54.840 0.450 0.000 0.824 416 L CB 1.685 44.079 42.059 0.558 0.000 1.263 416 L HN 0.785 nan 8.230 nan 0.000 0.410 417 K N 4.494 125.123 120.400 0.381 0.000 2.318 417 K HA 0.763 5.066 4.320 -0.028 0.000 0.249 417 K C -1.749 175.101 176.600 0.416 0.000 0.942 417 K CA -0.526 55.897 56.287 0.226 0.000 0.808 417 K CB 2.296 34.859 32.500 0.104 0.000 1.189 417 K HN 0.694 nan 8.250 nan 0.000 0.428 418 W N -0.951 120.392 121.300 0.073 0.000 2.937 418 W HA 0.372 5.013 4.660 -0.031 0.000 0.360 418 W C -1.649 174.818 176.519 -0.086 0.000 1.215 418 W CA -0.754 56.549 57.345 -0.070 0.000 1.183 418 W CB 0.428 29.768 29.460 -0.201 0.000 1.458 418 W HN 0.212 nan 8.180 nan 0.000 0.574 419 T N 3.161 117.791 114.554 0.126 0.000 2.749 419 T HA 0.448 4.781 4.350 -0.028 0.000 0.287 419 T C -0.566 174.238 174.700 0.172 0.000 0.970 419 T CA -0.368 61.752 62.100 0.034 0.000 0.980 419 T CB 0.716 69.579 68.868 -0.008 0.000 0.924 419 T HN 0.493 nan 8.240 nan 0.000 0.456 420 M N 5.739 125.401 119.600 0.103 0.000 2.188 420 M HA 0.430 4.893 4.480 -0.028 0.000 0.357 420 M C -2.471 173.879 176.300 0.083 0.000 1.204 420 M CA -2.255 53.161 55.300 0.194 0.000 1.095 420 M CB 0.676 33.363 32.600 0.145 0.000 1.604 420 M HN 0.192 nan 8.290 nan 0.000 0.464 421 P HA 0.044 nan 4.420 nan 0.000 0.266 421 P C -0.565 176.759 177.300 0.041 0.000 1.193 421 P CA -0.021 63.094 63.100 0.026 0.000 0.770 421 P CB -0.055 31.648 31.700 0.004 0.000 0.836 422 I N -1.265 119.323 120.570 0.030 0.000 3.004 422 I HA 0.169 4.322 4.170 -0.028 0.000 0.287 422 I C 0.351 176.500 176.117 0.054 0.000 1.144 422 I CA -0.407 60.914 61.300 0.036 0.000 1.353 422 I CB 0.106 38.120 38.000 0.024 0.000 1.417 422 I HN 0.340 nan 8.210 nan 0.000 0.602 423 N N 1.280 120.016 118.700 0.060 0.000 2.782 423 N HA -0.205 4.518 4.740 -0.028 0.000 0.251 423 N C -0.809 174.774 175.510 0.122 0.000 1.101 423 N CA 0.962 54.060 53.050 0.080 0.000 0.764 423 N CB -1.288 37.244 38.487 0.076 0.000 1.122 423 N HN 0.786 nan 8.380 nan 0.000 0.561 424 Q N -0.253 119.616 119.800 0.114 0.000 2.356 424 Q HA 0.572 4.895 4.340 -0.028 0.000 0.270 424 Q C -0.730 175.341 176.000 0.119 0.000 1.058 424 Q CA -0.385 55.505 55.803 0.146 0.000 0.802 424 Q CB 2.152 30.974 28.738 0.139 0.000 1.303 424 Q HN 0.012 nan 8.270 nan 0.000 0.444 425 T N 2.261 116.895 114.554 0.133 0.000 2.879 425 T HA 0.449 4.782 4.350 -0.028 0.000 0.290 425 T C -0.057 174.713 174.700 0.116 0.000 0.993 425 T CA -0.565 61.598 62.100 0.105 0.000 0.975 425 T CB 0.732 69.666 68.868 0.110 0.000 0.981 425 T HN 0.404 nan 8.240 nan 0.000 0.439 426 I N 3.514 124.097 120.570 0.022 0.000 2.533 426 I HA 0.080 4.233 4.170 -0.028 0.000 0.284 426 I C 1.932 178.134 176.117 0.142 0.000 1.109 426 I CA 0.023 61.312 61.300 -0.018 0.000 1.412 426 I CB 1.086 38.739 38.000 -0.578 0.000 1.396 426 I HN 0.850 nan 8.210 nan 0.000 0.543 427 T N 1.984 116.674 114.554 0.228 0.000 3.021 427 T HA 0.083 4.416 4.350 -0.028 0.000 0.245 427 T C 0.515 175.399 174.700 0.307 0.000 1.028 427 T CA 0.034 62.290 62.100 0.261 0.000 1.139 427 T CB 0.135 69.161 68.868 0.264 0.000 0.884 427 T HN 0.702 nan 8.240 nan 0.000 0.457 428 N N 0.269 119.178 118.700 0.349 0.000 2.598 428 N HA 0.437 5.160 4.740 -0.028 0.000 0.263 428 N C -1.728 174.016 175.510 0.390 0.000 1.254 428 N CA -0.863 52.424 53.050 0.395 0.000 0.863 428 N CB 2.066 40.786 38.487 0.389 0.000 1.586 428 N HN 0.410 nan 8.380 nan 0.000 0.491 429 M N 0.808 120.640 119.600 0.387 0.000 2.446 429 M HA 0.644 5.107 4.480 -0.028 0.000 0.294 429 M C -2.126 174.379 176.300 0.342 0.000 1.158 429 M CA -0.601 54.825 55.300 0.209 0.000 0.899 429 M CB 2.257 35.021 32.600 0.272 0.000 1.687 429 M HN 0.742 nan 8.290 nan 0.000 0.455 430 W N 1.738 123.251 121.300 0.355 0.000 2.864 430 W HA 0.781 5.440 4.660 -0.002 0.000 0.343 430 W C -0.146 176.576 176.519 0.337 0.000 1.109 430 W CA -0.804 56.714 57.345 0.288 0.000 1.192 430 W CB 0.600 30.200 29.460 0.232 0.000 1.426 430 W HN 0.799 nan 8.180 nan 0.000 0.529 431 S N -0.182 115.814 115.700 0.494 0.000 3.382 431 S HA 0.098 4.551 4.470 -0.028 0.000 0.293 431 S C -0.110 174.614 174.600 0.207 0.000 1.262 431 S CA 1.394 59.838 58.200 0.407 0.000 0.969 431 S CB -1.987 61.526 63.200 0.521 0.000 1.136 431 S HN 1.714 nan 8.310 nan 0.000 0.635 432 A N -0.134 122.757 122.820 0.118 0.000 2.544 432 A HA 0.805 5.108 4.320 -0.028 0.000 0.291 432 A C -0.330 177.238 177.584 -0.028 0.000 1.055 432 A CA 0.053 52.040 52.037 -0.083 0.000 0.651 432 A CB 0.667 19.505 19.000 -0.270 0.000 1.296 432 A HN 1.301 nan 8.150 nan 0.000 0.431 433 S N -0.601 115.037 115.700 -0.104 0.000 2.667 433 S HA 0.989 5.442 4.470 -0.028 0.000 0.292 433 S C -0.643 173.951 174.600 -0.010 0.000 1.126 433 S CA -0.252 57.923 58.200 -0.041 0.000 0.881 433 S CB 1.606 64.735 63.200 -0.118 0.000 1.132 433 S HN 2.059 nan 8.310 nan 0.000 0.492 434 F N -1.509 118.345 119.950 -0.161 0.000 2.645 434 F HA 0.852 5.360 4.527 -0.031 0.000 0.310 434 F C -1.905 173.800 175.800 -0.158 0.000 1.102 434 F CA -1.288 56.596 58.000 -0.193 0.000 0.952 434 F CB 1.131 39.988 39.000 -0.239 0.000 1.326 434 F HN 0.443 nan 8.300 nan 0.000 0.456 435 V N 2.334 122.228 119.914 -0.034 0.000 2.407 435 V HA 0.788 4.891 4.120 -0.028 0.000 0.291 435 V C -0.210 175.919 176.094 0.059 0.000 1.018 435 V CA -0.616 61.632 62.300 -0.087 0.000 0.842 435 V CB 1.032 32.796 31.823 -0.099 0.000 0.996 435 V HN 1.157 nan 8.190 nan 0.000 0.426 436 A N 3.495 126.381 122.820 0.111 0.000 2.276 436 A HA 0.782 5.085 4.320 -0.028 0.000 0.316 436 A C 0.046 177.633 177.584 0.005 0.000 1.229 436 A CA -0.405 51.683 52.037 0.084 0.000 0.851 436 A CB 1.317 20.429 19.000 0.187 0.000 1.165 436 A HN 0.793 nan 8.150 nan 0.000 0.513 437 S N 2.514 118.196 115.700 -0.031 0.000 2.652 437 S HA 0.562 5.015 4.470 -0.028 0.000 0.252 437 S C 0.692 175.272 174.600 -0.033 0.000 1.219 437 S CA 0.667 58.849 58.200 -0.031 0.000 1.151 437 S CB -0.393 62.783 63.200 -0.039 0.000 1.080 437 S HN 2.623 nan 8.310 nan 0.000 0.481 438 G N 3.929 112.717 108.800 -0.019 0.000 2.591 438 G HA2 -0.364 3.579 3.960 -0.028 0.000 0.298 438 G HA3 -0.364 3.579 3.960 -0.028 0.000 0.298 438 G C 0.918 175.801 174.900 -0.027 0.000 1.195 438 G CA 1.027 46.117 45.100 -0.017 0.000 0.989 438 G HN 1.598 nan 8.290 nan 0.000 0.551 439 T N -1.816 112.717 114.554 -0.035 0.000 3.086 439 T HA 0.425 4.758 4.350 -0.028 0.000 0.250 439 T C 0.981 175.622 174.700 -0.098 0.000 1.074 439 T CA 1.379 63.452 62.100 -0.046 0.000 0.988 439 T CB 0.051 68.906 68.868 -0.022 0.000 0.988 439 T HN 0.743 nan 8.240 nan 0.000 0.530 440 T N 3.805 118.298 114.554 -0.102 0.000 2.814 440 T HA 0.439 4.772 4.350 -0.028 0.000 0.297 440 T C -0.608 173.957 174.700 -0.225 0.000 0.956 440 T CA -0.393 61.620 62.100 -0.145 0.000 1.123 440 T CB 0.610 69.422 68.868 -0.094 0.000 0.902 440 T HN 0.115 nan 8.240 nan 0.000 0.528 441 L N 3.550 124.530 121.223 -0.405 0.000 2.343 441 L HA 0.453 4.776 4.340 -0.028 0.000 0.278 441 L C -0.192 176.373 176.870 -0.507 0.000 0.996 441 L CA -0.282 54.203 54.840 -0.592 0.000 0.831 441 L CB 1.705 43.023 42.059 -1.235 0.000 1.232 441 L HN 0.605 nan 8.230 nan 0.000 0.413 442 S N 3.301 118.836 115.700 -0.275 0.000 2.530 442 S HA 0.625 5.078 4.470 -0.028 0.000 0.322 442 S C -0.201 174.328 174.600 -0.118 0.000 1.085 442 S CA -0.470 57.634 58.200 -0.161 0.000 1.096 442 S CB 1.974 65.119 63.200 -0.092 0.000 0.988 442 S HN 0.281 nan 8.310 nan 0.000 0.466 443 V N 3.523 123.389 119.914 -0.081 0.000 2.435 443 V HA 0.573 4.676 4.120 -0.028 0.000 0.290 443 V C 0.163 176.180 176.094 -0.129 0.000 1.030 443 V CA -0.440 61.811 62.300 -0.082 0.000 0.881 443 V CB 1.925 33.706 31.823 -0.070 0.000 0.983 443 V HN 0.848 nan 8.190 nan 0.000 0.445 444 T N 3.829 118.203 114.554 -0.300 0.000 2.863 444 T HA 0.363 4.696 4.350 -0.028 0.000 0.285 444 T C -0.027 174.155 174.700 -0.863 0.000 1.009 444 T CA -0.673 61.116 62.100 -0.518 0.000 0.989 444 T CB 1.310 69.975 68.868 -0.339 0.000 1.004 444 T HN 0.936 nan 8.240 nan 0.000 0.455 445 N N 0.920 118.737 118.700 -1.471 0.000 2.307 445 N HA 0.245 4.968 4.740 -0.028 0.000 0.230 445 N C 0.574 175.691 175.510 -0.656 0.000 1.297 445 N CA -0.186 52.036 53.050 -1.380 0.000 0.884 445 N CB 0.410 37.923 38.487 -1.623 0.000 1.115 445 N HN 0.627 nan 8.380 nan 0.000 0.436 446 A N -0.382 122.118 122.820 -0.533 0.000 2.462 446 A HA 0.522 4.825 4.320 -0.028 0.000 0.261 446 A C 1.515 178.813 177.584 -0.477 0.000 1.323 446 A CA 0.154 51.918 52.037 -0.455 0.000 0.913 446 A CB -1.377 17.351 19.000 -0.454 0.000 1.028 446 A HN 1.286 nan 8.150 nan 0.000 0.511 447 G N 0.333 108.898 108.800 -0.392 0.000 4.039 447 G HA2 -0.507 3.436 3.960 -0.028 0.000 0.220 447 G HA3 -0.507 3.436 3.960 -0.028 0.000 0.220 447 G C 1.134 175.959 174.900 -0.124 0.000 1.391 447 G CA 1.066 46.043 45.100 -0.206 0.000 0.920 447 G HN 1.273 nan 8.290 nan 0.000 0.599 448 Y N 2.554 122.866 120.300 0.019 0.000 2.403 448 Y HA 0.139 4.681 4.550 -0.014 0.000 0.291 448 Y C 1.760 177.711 175.900 0.085 0.000 1.143 448 Y CA 1.428 59.557 58.100 0.049 0.000 1.257 448 Y CB -0.517 37.976 38.460 0.055 0.000 0.984 448 Y HN 0.508 nan 8.280 nan 0.000 0.550 449 N N 0.121 118.708 118.700 -0.189 0.000 2.328 449 N HA 0.216 4.939 4.740 -0.028 0.000 0.247 449 N C 1.188 176.801 175.510 0.171 0.000 1.165 449 N CA 0.086 53.187 53.050 0.084 0.000 0.873 449 N CB -0.099 38.471 38.487 0.139 0.000 1.125 449 N HN 0.381 nan 8.380 nan 0.000 0.513 450 G N -0.534 108.275 108.800 0.015 0.000 2.511 450 G HA2 -0.053 3.890 3.960 -0.028 0.000 0.217 450 G HA3 -0.053 3.890 3.960 -0.028 0.000 0.217 450 G C 0.133 175.141 174.900 0.180 0.000 1.133 450 G CA 0.381 45.448 45.100 -0.055 0.000 0.792 450 G HN 0.327 nan 8.290 nan 0.000 0.539 451 T N 1.336 116.007 114.554 0.194 0.000 2.749 451 T HA 0.506 4.839 4.350 -0.028 0.000 0.287 451 T C -0.162 174.653 174.700 0.191 0.000 0.970 451 T CA -0.246 61.961 62.100 0.178 0.000 0.980 451 T CB 1.606 70.537 68.868 0.106 0.000 0.924 451 T HN 0.034 nan 8.240 nan 0.000 0.456 452 I N 3.164 123.838 120.570 0.173 0.000 2.291 452 I HA 0.429 4.582 4.170 -0.028 0.000 0.290 452 I C 0.968 177.119 176.117 0.057 0.000 1.050 452 I CA -0.940 60.408 61.300 0.081 0.000 1.245 452 I CB 0.699 38.702 38.000 0.005 0.000 1.405 452 I HN 0.621 nan 8.210 nan 0.000 0.478 453 A N 5.095 127.943 122.820 0.048 0.000 2.520 453 A HA 0.532 4.835 4.320 -0.028 0.000 0.235 453 A C 0.750 178.349 177.584 0.025 0.000 1.065 453 A CA -0.038 52.022 52.037 0.038 0.000 0.764 453 A CB 0.266 19.287 19.000 0.035 0.000 1.002 453 A HN 0.852 nan 8.150 nan 0.000 0.502 454 A N 1.352 124.186 122.820 0.024 0.000 2.327 454 A HA 0.456 4.759 4.320 -0.028 0.000 0.255 454 A C 0.765 178.356 177.584 0.011 0.000 1.099 454 A CA 0.262 52.309 52.037 0.017 0.000 0.801 454 A CB -0.518 18.494 19.000 0.019 0.000 1.062 454 A HN 1.440 nan 8.150 nan 0.000 0.496 455 N N -1.176 117.528 118.700 0.007 0.000 2.754 455 N HA -0.147 4.576 4.740 -0.028 0.000 0.248 455 N C 0.553 176.063 175.510 0.000 0.000 1.093 455 N CA 1.225 54.278 53.050 0.004 0.000 0.699 455 N CB -1.290 37.201 38.487 0.006 0.000 1.016 455 N HN 1.994 nan 8.380 nan 0.000 0.552 456 G N -2.372 106.426 108.800 -0.004 0.000 2.168 456 G HA2 -0.092 3.851 3.960 -0.028 0.000 0.197 456 G HA3 -0.092 3.851 3.960 -0.028 0.000 0.197 456 G C 0.397 175.289 174.900 -0.012 0.000 0.997 456 G CA -0.136 44.957 45.100 -0.010 0.000 0.658 456 G HN 0.758 nan 8.290 nan 0.000 0.513 457 G N 0.082 108.879 108.800 -0.006 0.000 2.544 457 G HA2 0.640 4.583 3.960 -0.028 0.000 0.242 457 G HA3 0.640 4.583 3.960 -0.028 0.000 0.242 457 G C 0.403 175.289 174.900 -0.023 0.000 1.247 457 G CA 1.146 46.243 45.100 -0.003 0.000 0.840 457 G HN 1.459 nan 8.290 nan 0.000 0.578 458 T N -1.168 113.372 114.554 -0.023 0.000 2.901 458 T HA 0.747 5.080 4.350 -0.028 0.000 0.293 458 T C -0.892 173.784 174.700 -0.040 0.000 1.084 458 T CA -0.947 61.119 62.100 -0.055 0.000 1.008 458 T CB 2.500 71.333 68.868 -0.058 0.000 1.170 458 T HN 0.452 nan 8.240 nan 0.000 0.509 459 Q N 0.373 120.110 119.800 -0.104 0.000 2.416 459 Q HA 0.699 5.022 4.340 -0.028 0.000 0.281 459 Q C -1.275 174.676 176.000 -0.081 0.000 1.067 459 Q CA -0.794 54.983 55.803 -0.043 0.000 0.809 459 Q CB 2.726 31.454 28.738 -0.016 0.000 1.418 459 Q HN 0.837 nan 8.270 nan 0.000 0.411 460 S N 0.961 116.699 115.700 0.064 0.000 2.599 460 S HA 0.904 5.357 4.470 -0.028 0.000 0.287 460 S C -1.081 173.685 174.600 0.276 0.000 1.105 460 S CA -0.625 57.602 58.200 0.046 0.000 0.899 460 S CB 1.302 64.499 63.200 -0.005 0.000 1.100 460 S HN 0.518 nan 8.310 nan 0.000 0.482 461 F N -1.375 118.602 119.950 0.046 0.000 2.745 461 F HA 0.970 5.477 4.527 -0.033 0.000 0.316 461 F C -0.207 175.546 175.800 -0.078 0.000 1.155 461 F CA -0.873 57.177 58.000 0.084 0.000 0.937 461 F CB 0.946 40.054 39.000 0.180 0.000 1.361 461 F HN 0.793 nan 8.300 nan 0.000 0.472 462 G N -0.036 108.555 108.800 -0.348 0.000 2.695 462 G HA2 0.759 4.702 3.960 -0.028 0.000 0.290 462 G HA3 0.759 4.702 3.960 -0.028 0.000 0.290 462 G C -2.170 171.943 174.900 -1.311 0.000 1.410 462 G CA -0.764 43.863 45.100 -0.789 0.000 0.844 462 G HN 1.337 nan 8.290 nan 0.000 0.478 463 F N -1.686 117.603 119.950 -1.102 0.000 2.741 463 F HA 0.662 5.171 4.527 -0.030 0.000 0.311 463 F C -1.306 174.360 175.800 -0.224 0.000 1.149 463 F CA -1.606 55.887 58.000 -0.845 0.000 0.930 463 F CB 1.102 39.901 39.000 -0.335 0.000 1.312 463 F HN 0.334 nan 8.300 nan 0.000 0.450 464 N N 1.835 120.706 118.700 0.285 0.000 2.456 464 N HA 0.727 5.450 4.740 -0.028 0.000 0.296 464 N C -0.964 174.775 175.510 0.381 0.000 1.102 464 N CA -0.466 52.808 53.050 0.372 0.000 0.924 464 N CB 2.213 41.021 38.487 0.534 0.000 1.186 464 N HN 0.857 nan 8.380 nan 0.000 0.492 465 I N -1.622 119.116 120.570 0.279 0.000 2.785 465 I HA 0.582 4.735 4.170 -0.028 0.000 0.302 465 I C -0.705 175.548 176.117 0.227 0.000 1.069 465 I CA -0.990 60.467 61.300 0.263 0.000 1.045 465 I CB 2.077 40.226 38.000 0.248 0.000 1.236 465 I HN 0.047 nan 8.210 nan 0.000 0.429 466 N N 2.942 121.775 118.700 0.220 0.000 2.487 466 N HA 0.574 5.297 4.740 -0.028 0.000 0.292 466 N C -1.402 174.242 175.510 0.224 0.000 1.108 466 N CA -0.176 52.983 53.050 0.183 0.000 0.956 466 N CB 1.568 40.145 38.487 0.151 0.000 1.176 466 N HN 0.758 nan 8.380 nan 0.000 0.484 467 Y N -2.147 118.151 120.300 -0.003 0.000 2.592 467 Y HA 0.600 5.132 4.550 -0.030 0.000 0.334 467 Y C -0.957 174.938 175.900 -0.007 0.000 1.136 467 Y CA -1.231 56.866 58.100 -0.005 0.000 1.042 467 Y CB 0.562 39.007 38.460 -0.024 0.000 1.325 467 Y HN 0.439 nan 8.280 nan 0.000 0.457 468 S N 1.521 117.233 115.700 0.021 0.000 2.607 468 S HA 0.952 5.405 4.470 -0.028 0.000 0.303 468 S C 0.302 174.965 174.600 0.104 0.000 1.086 468 S CA -0.232 57.934 58.200 -0.056 0.000 0.995 468 S CB 1.257 64.448 63.200 -0.016 0.000 1.084 468 S HN 2.488 nan 8.310 nan 0.000 0.507 469 G N 0.260 109.096 108.800 0.059 0.000 2.512 469 G HA2 -0.165 3.778 3.960 -0.028 0.000 0.240 469 G HA3 -0.165 3.778 3.960 -0.028 0.000 0.240 469 G C -0.562 174.451 174.900 0.189 0.000 1.246 469 G CA -0.381 44.782 45.100 0.104 0.000 0.919 469 G HN 1.689 nan 8.290 nan 0.000 0.577 470 V N 1.181 121.175 119.914 0.133 0.000 2.488 470 V HA 0.481 4.584 4.120 -0.028 0.000 0.277 470 V C 0.902 177.026 176.094 0.049 0.000 1.046 470 V CA -0.132 62.227 62.300 0.099 0.000 0.986 470 V CB 1.218 33.062 31.823 0.036 0.000 0.989 470 V HN 0.882 nan 8.190 nan 0.000 0.475 471 L N 6.470 127.658 121.223 -0.060 0.000 2.433 471 L HA 0.422 4.745 4.340 -0.028 0.000 0.275 471 L C 0.543 177.293 176.870 -0.200 0.000 1.128 471 L CA 1.014 55.623 54.840 -0.385 0.000 0.875 471 L CB 0.509 42.178 42.059 -0.650 0.000 1.171 471 L HN 0.948 nan 8.230 nan 0.000 0.463 472 S N 4.084 119.682 115.700 -0.169 0.000 2.709 472 S HA 0.775 5.228 4.470 -0.028 0.000 0.302 472 S C -0.752 173.767 174.600 -0.135 0.000 1.127 472 S CA -1.049 57.079 58.200 -0.121 0.000 0.905 472 S CB 1.753 64.901 63.200 -0.087 0.000 1.151 472 S HN 0.571 nan 8.310 nan 0.000 0.510 473 K N 0.513 120.812 120.400 -0.168 0.000 2.328 473 K HA 0.612 4.915 4.320 -0.028 0.000 0.246 473 K C -2.960 173.403 176.600 -0.395 0.000 0.955 473 K CA -2.225 53.870 56.287 -0.320 0.000 0.817 473 K CB 1.365 33.693 32.500 -0.287 0.000 1.208 473 K HN 0.399 nan 8.250 nan 0.000 0.432 474 P HA 0.006 nan 4.420 nan 0.000 0.269 474 P C 0.155 177.107 177.300 -0.580 0.000 1.215 474 P CA -0.091 62.642 63.100 -0.612 0.000 0.780 474 P CB 0.491 31.597 31.700 -0.990 0.000 0.898 475 T N -2.289 111.989 114.554 -0.460 0.000 3.043 475 T HA 0.459 4.792 4.350 -0.028 0.000 0.272 475 T C 0.555 175.086 174.700 -0.283 0.000 0.990 475 T CA -0.259 61.668 62.100 -0.288 0.000 0.897 475 T CB -0.079 68.689 68.868 -0.167 0.000 1.111 475 T HN 0.522 nan 8.240 nan 0.000 0.529 476 G N 0.383 108.871 108.800 -0.521 0.000 2.667 476 G HA2 0.658 4.601 3.960 -0.028 0.000 0.298 476 G HA3 0.658 4.601 3.960 -0.028 0.000 0.298 476 G C -1.849 172.673 174.900 -0.630 0.000 1.377 476 G CA -0.880 44.011 45.100 -0.349 0.000 0.964 476 G HN 0.186 nan 8.290 nan 0.000 0.493 477 F N -0.084 119.900 119.950 0.056 0.000 2.631 477 F HA 0.693 5.204 4.527 -0.027 0.000 0.308 477 F C 0.264 176.132 175.800 0.113 0.000 1.097 477 F CA -0.824 57.256 58.000 0.133 0.000 0.952 477 F CB 2.904 41.969 39.000 0.109 0.000 1.307 477 F HN 0.593 nan 8.300 nan 0.000 0.450 478 T N -0.902 113.851 114.554 0.332 0.000 2.863 478 T HA 0.808 5.141 4.350 -0.028 0.000 0.285 478 T C -1.403 173.436 174.700 0.232 0.000 1.009 478 T CA -0.805 61.427 62.100 0.220 0.000 0.989 478 T CB 1.624 70.581 68.868 0.148 0.000 1.004 478 T HN 0.415 nan 8.240 nan 0.000 0.455 479 V N 3.439 123.458 119.914 0.176 0.000 2.378 479 V HA 0.363 4.466 4.120 -0.028 0.000 0.288 479 V C -0.141 176.039 176.094 0.143 0.000 1.016 479 V CA -0.946 61.459 62.300 0.176 0.000 0.840 479 V CB 0.684 32.582 31.823 0.126 0.000 0.994 479 V HN 1.090 nan 8.190 nan 0.000 0.431 480 N N 4.287 123.076 118.700 0.148 0.000 2.708 480 N HA -0.226 4.497 4.740 -0.028 0.000 0.251 480 N C 1.165 176.723 175.510 0.080 0.000 1.017 480 N CA 1.619 54.732 53.050 0.105 0.000 0.742 480 N CB -1.029 37.519 38.487 0.103 0.000 0.943 480 N HN 1.417 nan 8.380 nan 0.000 0.539 481 G N -3.160 105.690 108.800 0.083 0.000 2.225 481 G HA2 -0.323 3.620 3.960 -0.028 0.000 0.254 481 G HA3 -0.323 3.620 3.960 -0.028 0.000 0.254 481 G C 0.280 175.219 174.900 0.065 0.000 0.988 481 G CA 0.499 45.638 45.100 0.065 0.000 0.625 481 G HN 0.531 nan 8.290 nan 0.000 0.527 482 T N 2.572 117.170 114.554 0.074 0.000 2.749 482 T HA 0.457 4.790 4.350 -0.028 0.000 0.295 482 T C 0.121 174.869 174.700 0.080 0.000 0.936 482 T CA -0.322 61.818 62.100 0.066 0.000 1.060 482 T CB 1.240 70.143 68.868 0.059 0.000 0.904 482 T HN 0.240 nan 8.240 nan 0.000 0.500 483 E N 2.208 122.449 120.200 0.069 0.000 2.366 483 E HA 0.098 4.431 4.350 -0.028 0.000 0.266 483 E C -0.089 176.560 176.600 0.082 0.000 1.015 483 E CA -0.019 56.429 56.400 0.079 0.000 0.906 483 E CB 0.511 30.245 29.700 0.056 0.000 0.979 483 E HN 0.620 nan 8.360 nan 0.000 0.443 484 C N 2.468 121.838 119.300 0.117 0.000 2.382 484 C HA 0.336 4.779 4.460 -0.028 0.000 0.363 484 C C 0.840 175.884 174.990 0.090 0.000 1.213 484 C CA -0.641 58.437 59.018 0.100 0.000 2.363 484 C CB 0.919 28.731 27.740 0.120 0.000 2.397 484 C HN 0.581 nan 8.230 nan 0.000 0.573 485 T N 1.695 116.280 114.554 0.052 0.000 2.897 485 T HA 0.372 4.705 4.350 -0.028 0.000 0.294 485 T C -0.185 174.543 174.700 0.047 0.000 1.004 485 T CA -0.218 61.906 62.100 0.040 0.000 1.106 485 T CB 0.646 69.522 68.868 0.013 0.000 0.949 485 T HN 0.450 nan 8.240 nan 0.000 0.520 486 V N 4.529 124.479 119.914 0.060 0.000 2.350 486 V HA 0.388 4.491 4.120 -0.028 0.000 0.276 486 V C 0.396 176.499 176.094 0.014 0.000 1.028 486 V CA -0.553 61.787 62.300 0.066 0.000 0.860 486 V CB 0.954 32.855 31.823 0.130 0.000 0.990 486 V HN 0.735 nan 8.190 nan 0.000 0.453 487 K N 0.000 120.389 120.400 -0.018 0.000 2.780 487 K HA 0.000 4.303 4.320 -0.028 0.000 0.191 487 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 487 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 487 K HN 0.000 nan 8.250 nan 0.000 0.543