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_E 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 0.000 174.609 174.600 0.015 0.000 1.055 381 S CA 0.000 58.212 58.200 0.021 0.000 1.107 381 S CB 0.000 63.212 63.200 0.019 0.000 0.593 382 A N 1.451 124.280 122.820 0.015 0.000 2.275 382 A HA 0.585 4.906 4.320 0.001 0.000 0.212 382 A C 0.222 177.810 177.584 0.005 0.000 1.201 382 A CA 0.278 52.321 52.037 0.009 0.000 0.843 382 A CB 0.012 19.018 19.000 0.010 0.000 0.873 382 A HN 0.306 nan 8.150 nan 0.000 0.492 383 V N 1.094 121.013 119.914 0.010 0.000 2.417 383 V HA 0.336 4.457 4.120 0.001 0.000 0.291 383 V C -0.543 175.546 176.094 -0.008 0.000 1.024 383 V CA -0.709 61.590 62.300 -0.001 0.000 0.861 383 V CB 1.367 33.198 31.823 0.013 0.000 0.985 383 V HN 0.450 nan 8.190 nan 0.000 0.436 384 E N 3.143 123.320 120.200 -0.038 0.000 2.199 384 E HA 0.632 4.983 4.350 0.001 0.000 0.269 384 E C -1.415 175.118 176.600 -0.112 0.000 0.899 384 E CA -0.734 55.634 56.400 -0.053 0.000 0.772 384 E CB 2.795 32.464 29.700 -0.051 0.000 1.155 384 E HN 0.425 nan 8.360 nan 0.000 0.408 385 V N 2.667 122.490 119.914 -0.151 0.000 2.417 385 V HA 0.263 4.384 4.120 0.001 0.000 0.291 385 V C -0.243 175.676 176.094 -0.291 0.000 1.024 385 V CA -0.526 61.581 62.300 -0.320 0.000 0.861 385 V CB 1.818 33.252 31.823 -0.647 0.000 0.985 385 V HN 0.696 nan 8.190 nan 0.000 0.436 386 T N 5.333 119.722 114.554 -0.275 0.000 2.770 386 T HA 0.384 4.734 4.350 0.001 0.000 0.297 386 T C -0.952 173.602 174.700 -0.242 0.000 0.997 386 T CA -0.089 61.889 62.100 -0.203 0.000 0.949 386 T CB 0.201 68.971 68.868 -0.163 0.000 0.941 386 T HN 0.521 nan 8.240 nan 0.000 0.457 387 Y N 3.356 123.461 120.300 -0.325 0.000 2.356 387 Y HA 0.607 5.158 4.550 0.001 0.000 0.334 387 Y C -0.332 175.420 175.900 -0.246 0.000 0.958 387 Y CA -0.827 57.071 58.100 -0.336 0.000 1.196 387 Y CB 0.415 38.711 38.460 -0.273 0.000 1.137 387 Y HN 0.753 nan 8.280 nan 0.000 0.485 388 A N 6.264 128.887 122.820 -0.328 0.000 2.413 388 A HA 0.750 5.071 4.320 0.001 0.000 0.307 388 A C -1.673 175.738 177.584 -0.287 0.000 1.087 388 A CA -0.781 51.125 52.037 -0.219 0.000 0.750 388 A CB 1.081 19.972 19.000 -0.182 0.000 1.296 388 A HN 0.536 nan 8.150 nan 0.000 0.423 389 I N 2.450 122.910 120.570 -0.183 0.000 2.307 389 I HA 0.220 4.391 4.170 0.001 0.000 0.289 389 I C 1.075 177.116 176.117 -0.127 0.000 1.021 389 I CA 0.041 61.230 61.300 -0.185 0.000 1.224 389 I CB 0.273 38.187 38.000 -0.143 0.000 1.376 389 I HN 0.735 nan 8.210 nan 0.000 0.470 390 T N 4.708 119.192 114.554 -0.117 0.000 2.851 390 T HA -0.029 4.322 4.350 0.001 0.000 0.262 390 T C 0.838 175.547 174.700 0.015 0.000 1.043 390 T CA 1.160 63.237 62.100 -0.039 0.000 1.140 390 T CB -0.123 68.746 68.868 0.002 0.000 0.872 390 T HN 0.564 nan 8.240 nan 0.000 0.446 391 N N 0.023 118.744 118.700 0.036 0.000 2.745 391 N HA 0.385 5.126 4.740 0.001 0.000 0.256 391 N C -1.921 173.614 175.510 0.041 0.000 1.268 391 N CA -0.470 52.653 53.050 0.122 0.000 0.887 391 N CB 1.859 40.511 38.487 0.275 0.000 1.575 391 N HN 0.199 nan 8.380 nan 0.000 0.496 392 S N 0.196 115.940 115.700 0.072 0.000 2.556 392 S HA 0.732 5.203 4.470 0.001 0.000 0.271 392 S C -1.512 173.172 174.600 0.140 0.000 1.135 392 S CA -0.861 57.254 58.200 -0.142 0.000 0.858 392 S CB 0.977 64.083 63.200 -0.157 0.000 1.114 392 S HN 0.731 nan 8.310 nan 0.000 0.468 393 W N 0.185 121.561 121.300 0.127 0.000 1.190 393 W HA 0.697 5.357 4.660 0.001 0.000 0.276 393 W C 0.831 177.371 176.519 0.035 0.000 0.867 393 W CA -0.607 56.781 57.345 0.070 0.000 2.129 393 W CB -0.220 29.270 29.460 0.050 0.000 1.207 393 W HN 1.488 nan 8.180 nan 0.000 0.477 394 G N 1.537 110.330 108.800 -0.012 0.000 3.078 394 G HA2 -0.490 3.471 3.960 0.001 0.000 0.227 394 G HA3 -0.490 3.471 3.960 0.001 0.000 0.227 394 G C 1.480 176.107 174.900 -0.454 0.000 1.306 394 G CA 1.814 46.854 45.100 -0.101 0.000 0.841 394 G HN 0.826 nan 8.290 nan 0.000 0.530 395 S N 0.411 115.940 115.700 -0.285 0.000 2.503 395 S HA 0.564 5.035 4.470 0.001 0.000 0.217 395 S C 1.144 175.480 174.600 -0.441 0.000 0.999 395 S CA 1.164 59.165 58.200 -0.331 0.000 0.914 395 S CB 0.736 63.948 63.200 0.019 0.000 0.782 395 S HN 2.096 nan 8.310 nan 0.000 0.520 396 G N -0.322 108.119 108.800 -0.598 0.000 2.663 396 G HA2 0.740 4.700 3.960 0.001 0.000 0.299 396 G HA3 0.740 4.700 3.960 0.001 0.000 0.299 396 G C -1.681 172.484 174.900 -1.224 0.000 1.372 396 G CA -0.381 44.410 45.100 -0.516 0.000 0.781 396 G HN 0.806 nan 8.290 nan 0.000 0.491 397 A N -0.952 121.292 122.820 -0.961 0.000 2.610 397 A HA 0.856 5.177 4.320 0.001 0.000 0.291 397 A C -0.807 176.541 177.584 -0.394 0.000 1.086 397 A CA -0.042 51.457 52.037 -0.898 0.000 0.677 397 A CB 1.433 20.170 19.000 -0.439 0.000 1.278 397 A HN 1.686 nan 8.150 nan 0.000 0.414 398 S N -0.134 115.472 115.700 -0.157 0.000 2.454 398 S HA 0.686 5.157 4.470 0.001 0.000 0.306 398 S C -0.900 173.572 174.600 -0.213 0.000 1.100 398 S CA -0.386 57.841 58.200 0.044 0.000 1.087 398 S CB 0.843 64.236 63.200 0.321 0.000 1.019 398 S HN 1.087 nan 8.310 nan 0.000 0.480 399 V N 5.509 125.117 119.914 -0.509 0.000 2.628 399 V HA 0.569 4.690 4.120 0.001 0.000 0.306 399 V C -0.062 175.565 176.094 -0.778 0.000 1.045 399 V CA -1.027 60.763 62.300 -0.851 0.000 0.905 399 V CB 1.934 32.823 31.823 -1.557 0.000 0.997 399 V HN 0.894 nan 8.190 nan 0.000 0.436 400 N N 2.338 120.656 118.700 -0.637 0.000 2.354 400 N HA 0.584 5.325 4.740 0.001 0.000 0.287 400 N C -1.691 173.422 175.510 -0.661 0.000 1.016 400 N CA -0.196 52.546 53.050 -0.513 0.000 0.871 400 N CB 2.302 40.639 38.487 -0.250 0.000 1.299 400 N HN 0.423 nan 8.380 nan 0.000 0.482 401 V N 2.365 121.794 119.914 -0.808 0.000 2.495 401 V HA 0.449 4.570 4.120 0.001 0.000 0.298 401 V C -0.059 175.706 176.094 -0.549 0.000 1.031 401 V CA -0.468 61.359 62.300 -0.788 0.000 0.871 401 V CB 1.695 32.871 31.823 -1.078 0.000 0.988 401 V HN 0.619 nan 8.190 nan 0.000 0.432 402 T N 6.041 120.367 114.554 -0.380 0.000 2.792 402 T HA 0.651 5.002 4.350 0.001 0.000 0.280 402 T C -0.356 174.183 174.700 -0.268 0.000 0.990 402 T CA -0.171 61.770 62.100 -0.266 0.000 0.960 402 T CB 1.040 69.795 68.868 -0.188 0.000 0.939 402 T HN 0.396 nan 8.240 nan 0.000 0.439 403 I N 3.173 123.577 120.570 -0.277 0.000 2.339 403 I HA 0.442 4.612 4.170 0.001 0.000 0.290 403 I C 0.209 176.208 176.117 -0.196 0.000 0.994 403 I CA -0.740 60.397 61.300 -0.272 0.000 1.191 403 I CB 1.341 39.101 38.000 -0.400 0.000 1.343 403 I HN 0.292 nan 8.210 nan 0.000 0.458 404 K N 5.272 125.588 120.400 -0.140 0.000 2.274 404 K HA 0.326 4.647 4.320 0.001 0.000 0.262 404 K C -0.833 175.728 176.600 -0.064 0.000 0.961 404 K CA -0.659 55.573 56.287 -0.092 0.000 0.833 404 K CB 1.261 33.717 32.500 -0.073 0.000 1.102 404 K HN 0.479 nan 8.250 nan 0.000 0.436 405 N N 3.708 122.382 118.700 -0.045 0.000 2.527 405 N HA 0.155 4.896 4.740 0.001 0.000 0.236 405 N C -0.605 174.899 175.510 -0.010 0.000 0.999 405 N CA -0.310 52.728 53.050 -0.020 0.000 0.935 405 N CB 0.658 39.142 38.487 -0.005 0.000 1.132 405 N HN 0.552 nan 8.380 nan 0.000 0.511 406 N N 1.443 120.139 118.700 -0.008 0.000 2.280 406 N HA 0.109 4.850 4.740 0.001 0.000 0.192 406 N C 0.706 176.218 175.510 0.003 0.000 1.109 406 N CA -0.031 53.017 53.050 -0.004 0.000 0.855 406 N CB 0.590 39.073 38.487 -0.006 0.000 0.974 406 N HN 0.565 nan 8.380 nan 0.000 0.482 407 G N -0.326 108.479 108.800 0.007 0.000 2.535 407 G HA2 0.066 4.027 3.960 0.001 0.000 0.282 407 G HA3 0.066 4.027 3.960 0.001 0.000 0.282 407 G C 0.788 175.696 174.900 0.013 0.000 1.350 407 G CA -0.046 45.061 45.100 0.011 0.000 1.039 407 G HN 0.052 nan 8.290 nan 0.000 0.509 408 T N -1.316 113.246 114.554 0.015 0.000 3.057 408 T HA 0.169 4.520 4.350 0.001 0.000 0.254 408 T C 0.791 175.502 174.700 0.018 0.000 1.094 408 T CA 0.788 62.897 62.100 0.015 0.000 1.088 408 T CB -0.228 68.648 68.868 0.013 0.000 0.934 408 T HN 0.370 nan 8.240 nan 0.000 0.497 409 T N 4.301 118.868 114.554 0.021 0.000 2.767 409 T HA 0.503 4.854 4.350 0.001 0.000 0.284 409 T C -2.721 171.998 174.700 0.032 0.000 0.973 409 T CA -1.217 60.898 62.100 0.026 0.000 0.996 409 T CB 1.565 70.449 68.868 0.026 0.000 0.927 409 T HN 0.098 nan 8.240 nan 0.000 0.456 410 P HA 0.182 nan 4.420 nan 0.000 0.267 410 P C -0.471 176.863 177.300 0.057 0.000 1.200 410 P CA -0.254 62.873 63.100 0.045 0.000 0.772 410 P CB 0.365 32.092 31.700 0.045 0.000 0.855 411 I N 3.238 123.854 120.570 0.076 0.000 2.281 411 I HA 0.118 4.288 4.170 0.001 0.000 0.293 411 I C 0.488 176.677 176.117 0.120 0.000 1.085 411 I CA -0.164 61.197 61.300 0.102 0.000 1.257 411 I CB 0.032 38.109 38.000 0.128 0.000 1.430 411 I HN 0.154 nan 8.210 nan 0.000 0.489 412 N N 6.591 125.341 118.700 0.083 0.000 2.868 412 N HA 0.258 4.999 4.740 0.001 0.000 0.252 412 N C 0.461 175.994 175.510 0.039 0.000 1.130 412 N CA 0.090 53.178 53.050 0.062 0.000 1.026 412 N CB 1.162 39.672 38.487 0.039 0.000 1.335 412 N HN 0.918 nan 8.380 nan 0.000 0.516 413 G N 2.204 111.028 108.800 0.040 0.000 3.030 413 G HA2 -0.141 3.820 3.960 0.001 0.000 0.233 413 G HA3 -0.141 3.820 3.960 0.001 0.000 0.233 413 G C -0.167 174.704 174.900 -0.048 0.000 1.091 413 G CA -0.835 44.225 45.100 -0.066 0.000 1.113 413 G HN 0.517 nan 8.290 nan 0.000 0.556 414 W N 1.593 122.881 121.300 -0.019 0.000 2.158 414 W HA 0.671 5.331 4.660 0.001 0.000 0.339 414 W C 0.146 176.649 176.519 -0.027 0.000 1.294 414 W CA 0.291 57.632 57.345 -0.008 0.000 1.231 414 W CB 0.437 29.904 29.460 0.012 0.000 1.143 414 W HN 0.858 nan 8.180 nan 0.000 0.571 415 T N 1.244 115.988 114.554 0.317 0.000 2.906 415 T HA 0.647 4.998 4.350 0.001 0.000 0.295 415 T C -1.427 173.518 174.700 0.407 0.000 1.061 415 T CA -0.990 61.242 62.100 0.219 0.000 1.000 415 T CB 2.180 71.073 68.868 0.041 0.000 1.103 415 T HN 0.556 nan 8.240 nan 0.000 0.486 416 L N 1.241 122.702 121.223 0.397 0.000 2.436 416 L HA 0.786 5.127 4.340 0.001 0.000 0.268 416 L C -0.913 176.155 176.870 0.330 0.000 0.974 416 L CA -0.529 54.564 54.840 0.422 0.000 0.826 416 L CB 1.876 44.263 42.059 0.547 0.000 1.291 416 L HN 1.018 nan 8.230 nan 0.000 0.406 417 K N 4.221 124.823 120.400 0.337 0.000 2.422 417 K HA 0.724 5.044 4.320 0.001 0.000 0.251 417 K C -1.936 174.878 176.600 0.357 0.000 0.933 417 K CA -0.519 55.870 56.287 0.170 0.000 0.798 417 K CB 1.935 34.474 32.500 0.065 0.000 1.238 417 K HN 0.737 nan 8.250 nan 0.000 0.428 418 W N -0.087 121.260 121.300 0.078 0.000 2.988 418 W HA 0.426 5.086 4.660 0.001 0.000 0.355 418 W C -1.687 174.782 176.519 -0.084 0.000 1.233 418 W CA -0.809 56.496 57.345 -0.067 0.000 1.176 418 W CB 0.477 29.810 29.460 -0.212 0.000 1.477 418 W HN 0.296 nan 8.180 nan 0.000 0.582 419 T N 3.034 117.682 114.554 0.157 0.000 2.728 419 T HA 0.336 4.687 4.350 0.001 0.000 0.296 419 T C -0.268 174.551 174.700 0.198 0.000 0.940 419 T CA -0.338 61.800 62.100 0.064 0.000 1.013 419 T CB 0.465 69.340 68.868 0.011 0.000 0.912 419 T HN 0.483 nan 8.240 nan 0.000 0.484 420 M N 6.106 125.763 119.600 0.095 0.000 2.217 420 M HA 0.258 4.738 4.480 0.001 0.000 0.352 420 M C -2.242 174.118 176.300 0.100 0.000 1.376 420 M CA -1.709 53.693 55.300 0.169 0.000 1.107 420 M CB 0.304 32.938 32.600 0.058 0.000 1.723 420 M HN 0.235 nan 8.290 nan 0.000 0.461 421 P HA -0.000 nan 4.420 nan 0.000 0.266 421 P C 0.902 178.232 177.300 0.050 0.000 1.195 421 P CA 0.020 63.145 63.100 0.041 0.000 0.768 421 P CB 0.130 31.840 31.700 0.017 0.000 0.838 422 I N 0.282 120.872 120.570 0.033 0.000 2.181 422 I HA -0.433 3.737 4.170 0.001 0.000 0.240 422 I C 0.967 177.116 176.117 0.054 0.000 1.006 422 I CA 2.244 63.566 61.300 0.036 0.000 1.284 422 I CB -1.008 37.009 38.000 0.028 0.000 0.990 422 I HN 0.241 nan 8.210 nan 0.000 0.408 423 N N 0.604 119.345 118.700 0.069 0.000 2.314 423 N HA 0.128 4.868 4.740 0.001 0.000 0.200 423 N C -0.525 175.062 175.510 0.128 0.000 1.135 423 N CA 0.184 53.289 53.050 0.093 0.000 0.835 423 N CB 0.262 38.814 38.487 0.108 0.000 0.989 423 N HN 0.607 nan 8.380 nan 0.000 0.478 424 Q N -0.659 119.214 119.800 0.123 0.000 2.337 424 Q HA 0.503 4.843 4.340 0.001 0.000 0.266 424 Q C -0.827 175.250 176.000 0.127 0.000 1.023 424 Q CA -0.471 55.425 55.803 0.154 0.000 0.829 424 Q CB 2.095 30.933 28.738 0.167 0.000 1.306 424 Q HN -0.028 nan 8.270 nan 0.000 0.449 425 T N 2.071 116.709 114.554 0.140 0.000 2.881 425 T HA 0.452 4.803 4.350 0.001 0.000 0.290 425 T C -0.189 174.584 174.700 0.121 0.000 1.000 425 T CA -0.571 61.596 62.100 0.111 0.000 0.978 425 T CB 0.769 69.706 68.868 0.114 0.000 0.997 425 T HN 0.399 nan 8.240 nan 0.000 0.443 426 I N 3.559 124.144 120.570 0.026 0.000 2.452 426 I HA 0.115 4.286 4.170 0.001 0.000 0.287 426 I C 1.946 178.137 176.117 0.123 0.000 1.079 426 I CA -0.116 61.167 61.300 -0.027 0.000 1.387 426 I CB 1.288 38.936 38.000 -0.587 0.000 1.404 426 I HN 0.855 nan 8.210 nan 0.000 0.522 427 T N 2.208 116.894 114.554 0.219 0.000 2.976 427 T HA 0.069 4.420 4.350 0.001 0.000 0.257 427 T C 0.555 175.437 174.700 0.305 0.000 1.051 427 T CA 0.157 62.412 62.100 0.258 0.000 1.141 427 T CB 0.087 69.114 68.868 0.266 0.000 0.881 427 T HN 0.710 nan 8.240 nan 0.000 0.461 428 N N 0.025 118.927 118.700 0.337 0.000 2.961 428 N HA 0.377 5.118 4.740 0.001 0.000 0.245 428 N C -1.777 173.945 175.510 0.353 0.000 1.404 428 N CA -0.842 52.441 53.050 0.388 0.000 0.880 428 N CB 1.795 40.510 38.487 0.380 0.000 1.461 428 N HN 0.388 nan 8.380 nan 0.000 0.510 429 M N 0.477 120.294 119.600 0.362 0.000 2.484 429 M HA 0.658 5.139 4.480 0.001 0.000 0.289 429 M C -2.125 174.369 176.300 0.323 0.000 1.206 429 M CA -0.569 54.828 55.300 0.160 0.000 0.892 429 M CB 2.355 35.111 32.600 0.260 0.000 1.712 429 M HN 0.739 nan 8.290 nan 0.000 0.462 430 W N 1.248 122.763 121.300 0.357 0.000 2.882 430 W HA 0.784 5.445 4.660 0.001 0.000 0.345 430 W C -0.086 176.642 176.519 0.349 0.000 1.125 430 W CA -0.857 56.664 57.345 0.292 0.000 1.167 430 W CB 0.592 30.191 29.460 0.233 0.000 1.431 430 W HN 0.773 nan 8.180 nan 0.000 0.543 431 S N -0.113 115.902 115.700 0.525 0.000 3.380 431 S HA 0.091 4.561 4.470 0.001 0.000 0.300 431 S C -0.109 174.645 174.600 0.257 0.000 1.255 431 S CA 1.540 60.015 58.200 0.459 0.000 0.963 431 S CB -1.864 61.672 63.200 0.560 0.000 1.106 431 S HN 1.657 nan 8.310 nan 0.000 0.629 432 A N -0.271 122.640 122.820 0.153 0.000 2.490 432 A HA 0.791 5.111 4.320 0.001 0.000 0.292 432 A C -0.356 177.213 177.584 -0.024 0.000 1.047 432 A CA 0.056 52.058 52.037 -0.058 0.000 0.632 432 A CB 0.542 19.408 19.000 -0.224 0.000 1.323 432 A HN 1.264 nan 8.150 nan 0.000 0.448 433 S N -0.723 114.908 115.700 -0.115 0.000 2.667 433 S HA 0.989 5.460 4.470 0.001 0.000 0.292 433 S C -0.623 173.964 174.600 -0.022 0.000 1.126 433 S CA -0.199 57.967 58.200 -0.056 0.000 0.881 433 S CB 1.599 64.721 63.200 -0.131 0.000 1.132 433 S HN 2.077 nan 8.310 nan 0.000 0.492 434 F N -1.557 118.292 119.950 -0.168 0.000 2.662 434 F HA 0.883 5.410 4.527 0.001 0.000 0.312 434 F C -1.914 173.788 175.800 -0.163 0.000 1.113 434 F CA -1.274 56.605 58.000 -0.201 0.000 0.951 434 F CB 1.137 39.991 39.000 -0.243 0.000 1.344 434 F HN 0.468 nan 8.300 nan 0.000 0.462 435 V N 1.853 121.760 119.914 -0.011 0.000 2.577 435 V HA 0.790 4.911 4.120 0.001 0.000 0.303 435 V C -0.455 175.673 176.094 0.057 0.000 1.042 435 V CA -0.719 61.540 62.300 -0.069 0.000 0.872 435 V CB 1.318 33.082 31.823 -0.099 0.000 0.998 435 V HN 1.184 nan 8.190 nan 0.000 0.423 436 A N 3.284 126.160 122.820 0.093 0.000 2.260 436 A HA 0.797 5.118 4.320 0.001 0.000 0.314 436 A C 0.040 177.621 177.584 -0.006 0.000 1.257 436 A CA -0.319 51.751 52.037 0.055 0.000 0.871 436 A CB 0.848 19.928 19.000 0.133 0.000 1.166 436 A HN 0.705 nan 8.150 nan 0.000 0.522 437 S N 1.820 117.498 115.700 -0.037 0.000 2.745 437 S HA 0.626 5.097 4.470 0.001 0.000 0.283 437 S C 0.716 175.295 174.600 -0.035 0.000 1.170 437 S CA 0.255 58.435 58.200 -0.034 0.000 1.119 437 S CB 0.795 63.971 63.200 -0.041 0.000 1.035 437 S HN 2.279 nan 8.310 nan 0.000 0.483 438 G N 3.245 112.032 108.800 -0.022 0.000 2.556 438 G HA2 -0.365 3.596 3.960 0.001 0.000 0.283 438 G HA3 -0.365 3.596 3.960 0.001 0.000 0.283 438 G C 1.002 175.888 174.900 -0.023 0.000 1.177 438 G CA 0.651 45.740 45.100 -0.018 0.000 0.978 438 G HN 1.113 nan 8.290 nan 0.000 0.554 439 T N -1.657 112.882 114.554 -0.026 0.000 3.118 439 T HA 0.340 4.691 4.350 0.001 0.000 0.260 439 T C 1.114 175.776 174.700 -0.064 0.000 1.139 439 T CA 1.792 63.875 62.100 -0.028 0.000 1.085 439 T CB -0.091 68.767 68.868 -0.017 0.000 0.934 439 T HN 0.728 nan 8.240 nan 0.000 0.518 440 T N 3.265 117.769 114.554 -0.082 0.000 2.771 440 T HA 0.484 4.835 4.350 0.001 0.000 0.291 440 T C -0.666 173.908 174.700 -0.211 0.000 0.954 440 T CA -0.577 61.443 62.100 -0.134 0.000 1.045 440 T CB 0.881 69.692 68.868 -0.095 0.000 0.917 440 T HN 0.150 nan 8.240 nan 0.000 0.484 441 L N 3.599 124.580 121.223 -0.402 0.000 2.319 441 L HA 0.516 4.857 4.340 0.001 0.000 0.281 441 L C -0.470 176.070 176.870 -0.550 0.000 1.005 441 L CA -0.310 54.187 54.840 -0.571 0.000 0.828 441 L CB 1.506 42.931 42.059 -1.056 0.000 1.227 441 L HN 0.570 nan 8.230 nan 0.000 0.415 442 S N 3.942 119.463 115.700 -0.299 0.000 2.474 442 S HA 0.575 5.045 4.470 0.001 0.000 0.321 442 S C -0.274 174.238 174.600 -0.148 0.000 1.080 442 S CA -0.432 57.653 58.200 -0.192 0.000 1.106 442 S CB 1.773 64.906 63.200 -0.112 0.000 0.984 442 S HN 0.376 nan 8.310 nan 0.000 0.464 443 V N 3.495 123.330 119.914 -0.131 0.000 2.483 443 V HA 0.593 4.713 4.120 0.001 0.000 0.295 443 V C 0.162 176.155 176.094 -0.169 0.000 1.035 443 V CA -0.486 61.735 62.300 -0.131 0.000 0.896 443 V CB 1.982 33.716 31.823 -0.148 0.000 0.986 443 V HN 0.828 nan 8.190 nan 0.000 0.447 444 T N 3.653 118.009 114.554 -0.331 0.000 2.841 444 T HA 0.356 4.707 4.350 0.001 0.000 0.283 444 T C -0.063 174.120 174.700 -0.860 0.000 1.000 444 T CA -0.684 61.098 62.100 -0.530 0.000 0.977 444 T CB 1.274 69.934 68.868 -0.347 0.000 0.979 444 T HN 0.948 nan 8.240 nan 0.000 0.446 445 N N 1.215 119.036 118.700 -1.464 0.000 2.237 445 N HA 0.228 4.969 4.740 0.001 0.000 0.222 445 N C 0.616 175.721 175.510 -0.674 0.000 1.311 445 N CA -0.089 52.118 53.050 -1.405 0.000 0.880 445 N CB 0.414 37.895 38.487 -1.676 0.000 1.106 445 N HN 0.624 nan 8.380 nan 0.000 0.435 446 A N -0.618 121.869 122.820 -0.556 0.000 2.507 446 A HA 0.544 4.865 4.320 0.001 0.000 0.270 446 A C 1.474 178.721 177.584 -0.562 0.000 1.318 446 A CA 0.186 51.919 52.037 -0.506 0.000 0.924 446 A CB -1.265 17.423 19.000 -0.521 0.000 1.061 446 A HN 1.315 nan 8.150 nan 0.000 0.516 447 G N 0.303 108.839 108.800 -0.441 0.000 3.909 447 G HA2 -0.495 3.465 3.960 0.001 0.000 0.218 447 G HA3 -0.495 3.465 3.960 0.001 0.000 0.218 447 G C 1.113 175.920 174.900 -0.154 0.000 1.404 447 G CA 1.016 45.971 45.100 -0.242 0.000 0.905 447 G HN 1.205 nan 8.290 nan 0.000 0.589 448 Y N 2.474 122.789 120.300 0.024 0.000 2.421 448 Y HA 0.153 4.704 4.550 0.001 0.000 0.292 448 Y C 1.794 177.747 175.900 0.088 0.000 1.136 448 Y CA 1.378 59.509 58.100 0.052 0.000 1.255 448 Y CB -0.507 37.988 38.460 0.058 0.000 0.991 448 Y HN 0.506 nan 8.280 nan 0.000 0.552 449 N N 0.107 118.734 118.700 -0.121 0.000 2.338 449 N HA 0.211 4.951 4.740 0.001 0.000 0.251 449 N C 1.216 176.841 175.510 0.193 0.000 1.199 449 N CA 0.134 53.264 53.050 0.134 0.000 0.879 449 N CB -0.150 38.472 38.487 0.225 0.000 1.159 449 N HN 0.377 nan 8.380 nan 0.000 0.514 450 G N -0.377 108.434 108.800 0.019 0.000 2.511 450 G HA2 -0.065 3.896 3.960 0.001 0.000 0.217 450 G HA3 -0.065 3.896 3.960 0.001 0.000 0.217 450 G C 0.182 175.189 174.900 0.179 0.000 1.133 450 G CA 0.404 45.471 45.100 -0.055 0.000 0.792 450 G HN 0.324 nan 8.290 nan 0.000 0.539 451 T N 1.641 116.306 114.554 0.185 0.000 2.733 451 T HA 0.481 4.832 4.350 0.001 0.000 0.294 451 T C -0.031 174.783 174.700 0.191 0.000 0.956 451 T CA -0.209 61.996 62.100 0.175 0.000 0.987 451 T CB 1.369 70.301 68.868 0.105 0.000 0.920 451 T HN 0.046 nan 8.240 nan 0.000 0.470 452 I N 3.223 123.901 120.570 0.181 0.000 2.291 452 I HA 0.420 4.591 4.170 0.001 0.000 0.290 452 I C 0.981 177.136 176.117 0.063 0.000 1.050 452 I CA -0.958 60.397 61.300 0.092 0.000 1.245 452 I CB 0.649 38.664 38.000 0.024 0.000 1.405 452 I HN 0.599 nan 8.210 nan 0.000 0.478 453 A N 5.159 128.010 122.820 0.052 0.000 2.466 453 A HA 0.556 4.877 4.320 0.001 0.000 0.238 453 A C 0.700 178.300 177.584 0.027 0.000 1.074 453 A CA -0.081 51.980 52.037 0.040 0.000 0.774 453 A CB 0.308 19.330 19.000 0.037 0.000 1.015 453 A HN 0.858 nan 8.150 nan 0.000 0.498 454 A N 1.178 124.013 122.820 0.026 0.000 2.327 454 A HA 0.471 4.792 4.320 0.001 0.000 0.255 454 A C 0.740 178.332 177.584 0.013 0.000 1.099 454 A CA 0.217 52.265 52.037 0.019 0.000 0.801 454 A CB -0.506 18.506 19.000 0.020 0.000 1.062 454 A HN 1.430 nan 8.150 nan 0.000 0.496 455 N N -1.175 117.530 118.700 0.009 0.000 2.735 455 N HA -0.146 4.594 4.740 0.001 0.000 0.248 455 N C 0.547 176.058 175.510 0.002 0.000 1.083 455 N CA 1.324 54.378 53.050 0.005 0.000 0.703 455 N CB -1.273 37.219 38.487 0.007 0.000 1.005 455 N HN 1.991 nan 8.380 nan 0.000 0.550 456 G N -2.453 106.346 108.800 -0.002 0.000 2.168 456 G HA2 -0.084 3.876 3.960 0.001 0.000 0.197 456 G HA3 -0.084 3.876 3.960 0.001 0.000 0.197 456 G C 0.416 175.310 174.900 -0.010 0.000 0.997 456 G CA -0.119 44.976 45.100 -0.008 0.000 0.658 456 G HN 0.765 nan 8.290 nan 0.000 0.513 457 G N 0.062 108.860 108.800 -0.003 0.000 2.554 457 G HA2 0.622 4.583 3.960 0.001 0.000 0.238 457 G HA3 0.622 4.583 3.960 0.001 0.000 0.238 457 G C 0.410 175.298 174.900 -0.020 0.000 1.259 457 G CA 1.218 46.318 45.100 -0.000 0.000 0.843 457 G HN 1.527 nan 8.290 nan 0.000 0.582 458 T N -1.213 113.330 114.554 -0.019 0.000 2.906 458 T HA 0.731 5.082 4.350 0.001 0.000 0.295 458 T C -0.914 173.765 174.700 -0.035 0.000 1.075 458 T CA -0.944 61.126 62.100 -0.051 0.000 1.005 458 T CB 2.528 71.365 68.868 -0.052 0.000 1.136 458 T HN 0.453 nan 8.240 nan 0.000 0.498 459 Q N 0.522 120.264 119.800 -0.097 0.000 2.416 459 Q HA 0.720 5.061 4.340 0.001 0.000 0.281 459 Q C -1.268 174.685 176.000 -0.078 0.000 1.067 459 Q CA -0.795 54.987 55.803 -0.035 0.000 0.809 459 Q CB 2.730 31.461 28.738 -0.012 0.000 1.418 459 Q HN 0.858 nan 8.270 nan 0.000 0.411 460 S N 0.935 116.678 115.700 0.072 0.000 2.595 460 S HA 0.889 5.360 4.470 0.001 0.000 0.281 460 S C -1.133 173.638 174.600 0.285 0.000 1.117 460 S CA -0.642 57.588 58.200 0.049 0.000 0.873 460 S CB 1.324 64.520 63.200 -0.008 0.000 1.108 460 S HN 0.516 nan 8.310 nan 0.000 0.477 461 F N -1.258 118.736 119.950 0.073 0.000 2.715 461 F HA 0.988 5.516 4.527 0.001 0.000 0.318 461 F C -0.143 175.642 175.800 -0.024 0.000 1.141 461 F CA -0.898 57.178 58.000 0.128 0.000 0.950 461 F CB 0.945 40.080 39.000 0.224 0.000 1.374 461 F HN 0.788 nan 8.300 nan 0.000 0.477 462 G N -0.085 108.543 108.800 -0.286 0.000 2.695 462 G HA2 0.758 4.719 3.960 0.001 0.000 0.290 462 G HA3 0.758 4.719 3.960 0.001 0.000 0.290 462 G C -2.166 171.946 174.900 -1.312 0.000 1.410 462 G CA -0.819 43.837 45.100 -0.740 0.000 0.844 462 G HN 1.270 nan 8.290 nan 0.000 0.478 463 F N -1.737 117.531 119.950 -1.135 0.000 2.741 463 F HA 0.656 5.183 4.527 0.001 0.000 0.311 463 F C -1.264 174.387 175.800 -0.248 0.000 1.149 463 F CA -1.649 55.811 58.000 -0.900 0.000 0.930 463 F CB 1.095 39.882 39.000 -0.355 0.000 1.312 463 F HN 0.313 nan 8.300 nan 0.000 0.450 464 N N 1.953 120.812 118.700 0.266 0.000 2.443 464 N HA 0.703 5.443 4.740 0.001 0.000 0.295 464 N C -0.775 174.966 175.510 0.386 0.000 1.076 464 N CA -0.455 52.824 53.050 0.383 0.000 0.919 464 N CB 2.089 40.898 38.487 0.536 0.000 1.176 464 N HN 0.856 nan 8.380 nan 0.000 0.487 465 I N -1.589 119.163 120.570 0.303 0.000 3.067 465 I HA 0.618 4.789 4.170 0.001 0.000 0.312 465 I C -0.716 175.560 176.117 0.264 0.000 1.073 465 I CA -0.961 60.511 61.300 0.286 0.000 1.016 465 I CB 2.050 40.214 38.000 0.274 0.000 1.227 465 I HN 0.065 nan 8.210 nan 0.000 0.456 466 N N 1.685 120.532 118.700 0.246 0.000 2.314 466 N HA 0.592 5.333 4.740 0.001 0.000 0.304 466 N C -1.553 174.099 175.510 0.236 0.000 1.073 466 N CA -0.311 52.864 53.050 0.208 0.000 0.822 466 N CB 1.968 40.556 38.487 0.169 0.000 1.280 466 N HN 0.761 nan 8.380 nan 0.000 0.489 467 Y N -1.682 118.627 120.300 0.015 0.000 2.655 467 Y HA 0.779 5.330 4.550 0.001 0.000 0.336 467 Y C -0.882 175.021 175.900 0.005 0.000 1.154 467 Y CA -1.091 57.014 58.100 0.009 0.000 1.055 467 Y CB 0.820 39.272 38.460 -0.014 0.000 1.295 467 Y HN 0.448 nan 8.280 nan 0.000 0.465 468 S N 0.014 115.762 115.700 0.079 0.000 2.618 468 S HA 0.903 5.373 4.470 0.001 0.000 0.277 468 S C 0.056 174.738 174.600 0.137 0.000 1.138 468 S CA -0.519 57.678 58.200 -0.006 0.000 0.844 468 S CB 1.185 64.377 63.200 -0.012 0.000 1.127 468 S HN 2.420 nan 8.310 nan 0.000 0.474 469 G N -0.135 108.718 108.800 0.089 0.000 2.598 469 G HA2 -0.117 3.844 3.960 0.001 0.000 0.244 469 G HA3 -0.117 3.844 3.960 0.001 0.000 0.244 469 G C -0.625 174.375 174.900 0.167 0.000 1.302 469 G CA -0.406 44.755 45.100 0.101 0.000 0.903 469 G HN 1.644 nan 8.290 nan 0.000 0.575 470 V N 1.020 120.998 119.914 0.107 0.000 2.488 470 V HA 0.411 4.532 4.120 0.001 0.000 0.277 470 V C 1.095 177.198 176.094 0.016 0.000 1.046 470 V CA 0.008 62.355 62.300 0.079 0.000 0.986 470 V CB 1.274 33.112 31.823 0.024 0.000 0.989 470 V HN 0.949 nan 8.190 nan 0.000 0.475 471 L N 6.736 127.897 121.223 -0.104 0.000 2.698 471 L HA 0.152 4.493 4.340 0.001 0.000 0.272 471 L C 0.709 177.445 176.870 -0.224 0.000 1.154 471 L CA 0.902 55.490 54.840 -0.419 0.000 0.964 471 L CB -0.118 41.519 42.059 -0.703 0.000 1.272 471 L HN 0.897 nan 8.230 nan 0.000 0.483 472 S N 4.071 119.669 115.700 -0.170 0.000 2.638 472 S HA 0.748 5.218 4.470 0.001 0.000 0.298 472 S C -0.425 174.075 174.600 -0.167 0.000 1.111 472 S CA -0.984 57.136 58.200 -0.134 0.000 1.027 472 S CB 1.690 64.833 63.200 -0.095 0.000 1.064 472 S HN 0.599 nan 8.310 nan 0.000 0.525 473 K N 1.005 121.275 120.400 -0.217 0.000 2.203 473 K HA 0.577 4.898 4.320 0.001 0.000 0.251 473 K C -2.824 173.496 176.600 -0.467 0.000 0.944 473 K CA -2.158 53.879 56.287 -0.417 0.000 0.829 473 K CB 0.960 33.227 32.500 -0.388 0.000 1.125 473 K HN 0.391 nan 8.250 nan 0.000 0.430 474 P HA -0.090 nan 4.420 nan 0.000 0.267 474 P C 0.247 177.195 177.300 -0.586 0.000 1.195 474 P CA 0.206 62.910 63.100 -0.661 0.000 0.773 474 P CB 0.432 31.433 31.700 -1.166 0.000 0.837 475 T N -1.624 112.665 114.554 -0.441 0.000 3.054 475 T HA 0.458 4.808 4.350 0.001 0.000 0.255 475 T C 0.584 175.115 174.700 -0.282 0.000 1.035 475 T CA -0.092 61.836 62.100 -0.286 0.000 0.941 475 T CB -0.093 68.672 68.868 -0.171 0.000 1.026 475 T HN 0.555 nan 8.240 nan 0.000 0.533 476 G N 0.222 108.724 108.800 -0.496 0.000 2.742 476 G HA2 0.599 4.560 3.960 0.001 0.000 0.296 476 G HA3 0.599 4.560 3.960 0.001 0.000 0.296 476 G C -1.958 172.602 174.900 -0.566 0.000 1.436 476 G CA -0.885 44.017 45.100 -0.330 0.000 0.928 476 G HN 0.179 nan 8.290 nan 0.000 0.520 477 F N 0.231 120.223 119.950 0.070 0.000 2.601 477 F HA 0.719 5.246 4.527 0.001 0.000 0.309 477 F C 0.305 176.179 175.800 0.123 0.000 1.089 477 F CA -0.760 57.328 58.000 0.147 0.000 0.940 477 F CB 3.141 42.214 39.000 0.122 0.000 1.273 477 F HN 0.574 nan 8.300 nan 0.000 0.450 478 T N -0.607 114.151 114.554 0.339 0.000 2.861 478 T HA 0.781 5.132 4.350 0.001 0.000 0.287 478 T C -1.371 173.468 174.700 0.232 0.000 1.003 478 T CA -0.779 61.454 62.100 0.222 0.000 0.977 478 T CB 1.474 70.430 68.868 0.146 0.000 0.996 478 T HN 0.373 nan 8.240 nan 0.000 0.448 479 V N 3.624 123.646 119.914 0.180 0.000 2.378 479 V HA 0.358 4.478 4.120 0.001 0.000 0.288 479 V C -0.071 176.109 176.094 0.143 0.000 1.016 479 V CA -0.994 61.414 62.300 0.179 0.000 0.840 479 V CB 0.569 32.475 31.823 0.138 0.000 0.994 479 V HN 1.098 nan 8.190 nan 0.000 0.431 480 N N 4.316 123.104 118.700 0.146 0.000 2.707 480 N HA -0.225 4.515 4.740 0.001 0.000 0.253 480 N C 1.187 176.743 175.510 0.078 0.000 0.998 480 N CA 1.480 54.590 53.050 0.101 0.000 0.751 480 N CB -1.000 37.546 38.487 0.099 0.000 0.920 480 N HN 1.406 nan 8.380 nan 0.000 0.539 481 G N -2.931 105.916 108.800 0.079 0.000 2.234 481 G HA2 -0.334 3.627 3.960 0.001 0.000 0.260 481 G HA3 -0.334 3.627 3.960 0.001 0.000 0.260 481 G C 0.297 175.235 174.900 0.064 0.000 0.987 481 G CA 0.555 45.692 45.100 0.062 0.000 0.625 481 G HN 0.542 nan 8.290 nan 0.000 0.532 482 T N 2.584 117.183 114.554 0.075 0.000 2.771 482 T HA 0.463 4.814 4.350 0.001 0.000 0.291 482 T C 0.092 174.842 174.700 0.084 0.000 0.954 482 T CA -0.351 61.790 62.100 0.068 0.000 1.045 482 T CB 1.198 70.102 68.868 0.061 0.000 0.917 482 T HN 0.258 nan 8.240 nan 0.000 0.484 483 E N 2.245 122.488 120.200 0.072 0.000 2.324 483 E HA 0.118 4.469 4.350 0.001 0.000 0.271 483 E C -0.125 176.527 176.600 0.086 0.000 1.028 483 E CA -0.065 56.384 56.400 0.081 0.000 0.890 483 E CB 0.566 30.300 29.700 0.057 0.000 1.004 483 E HN 0.596 nan 8.360 nan 0.000 0.431 484 C N 2.460 121.834 119.300 0.123 0.000 2.382 484 C HA 0.322 4.783 4.460 0.001 0.000 0.363 484 C C 0.880 175.929 174.990 0.098 0.000 1.213 484 C CA -0.560 58.524 59.018 0.111 0.000 2.363 484 C CB 0.935 28.762 27.740 0.145 0.000 2.397 484 C HN 0.584 nan 8.230 nan 0.000 0.573 485 T N 1.820 116.410 114.554 0.060 0.000 2.869 485 T HA 0.386 4.737 4.350 0.001 0.000 0.295 485 T C -0.120 174.612 174.700 0.054 0.000 0.987 485 T CA -0.170 61.958 62.100 0.047 0.000 1.109 485 T CB 0.950 69.829 68.868 0.019 0.000 0.932 485 T HN 0.725 nan 8.240 nan 0.000 0.518 486 V N 2.854 122.809 119.914 0.069 0.000 2.394 486 V HA 0.605 4.726 4.120 0.001 0.000 0.282 486 V C -0.198 175.905 176.094 0.014 0.000 1.031 486 V CA -0.646 61.696 62.300 0.069 0.000 0.881 486 V CB 0.895 32.812 31.823 0.158 0.000 0.982 486 V HN 0.726 nan 8.190 nan 0.000 0.451 487 K N 0.000 120.389 120.400 -0.018 0.000 2.780 487 K HA 0.000 4.321 4.320 0.001 0.000 0.191 487 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 487 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 487 K HN 0.000 nan 8.250 nan 0.000 0.543