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 1jx7_1_C DATA FIRST_RESID 402 DATA SEQUENCE QKIVIVANGA PYGSESLFNS LRLAIALREQ ESNLDLRLFL XSDAVTAGLR DATA SEQUENCE GQKPGEGYNI QQXLEILTAQ NVPVKLCKTC TDGRGISTLP LIDGVEIGTL DATA SEQUENCE VELAQWTLSA DKVLTF 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 402 Q HA 0.000 nan 4.340 nan 0.000 0.214 402 Q C 0.000 175.974 176.000 -0.044 0.000 1.003 402 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 402 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 403 K N 2.955 123.328 120.400 -0.044 0.000 2.347 403 K HA 0.529 4.849 4.320 0.000 0.000 0.262 403 K C -0.813 175.757 176.600 -0.051 0.000 1.052 403 K CA -0.196 56.055 56.287 -0.061 0.000 0.946 403 K CB 0.566 33.033 32.500 -0.055 0.000 1.220 403 K HN 0.464 nan 8.250 nan 0.000 0.450 404 I N 3.211 123.745 120.570 -0.059 0.000 2.418 404 I HA 0.250 4.420 4.170 0.000 0.000 0.287 404 I C -0.341 175.755 176.117 -0.035 0.000 1.008 404 I CA -1.130 60.149 61.300 -0.035 0.000 1.104 404 I CB 2.035 40.023 38.000 -0.021 0.000 1.264 404 I HN 0.042 nan 8.210 nan 0.000 0.438 405 V N 7.358 127.274 119.914 0.004 0.000 2.435 405 V HA 0.470 4.591 4.120 0.000 0.000 0.290 405 V C 0.062 176.212 176.094 0.093 0.000 1.030 405 V CA -0.441 61.896 62.300 0.061 0.000 0.881 405 V CB 2.053 33.962 31.823 0.143 0.000 0.983 405 V HN 0.474 nan 8.190 nan 0.000 0.445 406 I N 5.184 125.838 120.570 0.140 0.000 2.378 406 I HA 0.506 4.676 4.170 0.000 0.000 0.291 406 I C -0.641 175.608 176.117 0.221 0.000 0.992 406 I CA -0.707 60.691 61.300 0.163 0.000 1.154 406 I CB 1.994 40.103 38.000 0.183 0.000 1.315 406 I HN 0.261 nan 8.210 nan 0.000 0.448 407 V N 5.160 125.187 119.914 0.189 0.000 2.581 407 V HA 0.806 4.926 4.120 0.000 0.000 0.303 407 V C 0.065 176.277 176.094 0.198 0.000 1.041 407 V CA -0.489 61.939 62.300 0.214 0.000 0.907 407 V CB 1.725 33.633 31.823 0.143 0.000 0.994 407 V HN 0.850 nan 8.190 nan 0.000 0.442 408 A N 3.009 125.947 122.820 0.196 0.000 2.435 408 A HA 0.801 5.121 4.320 0.000 0.000 0.304 408 A C -0.066 177.595 177.584 0.129 0.000 1.064 408 A CA -0.473 51.661 52.037 0.162 0.000 0.727 408 A CB 1.666 20.743 19.000 0.128 0.000 1.284 408 A HN 0.754 nan 8.150 nan 0.000 0.415 409 N N -0.118 118.646 118.700 0.107 0.000 2.218 409 N HA 0.187 4.927 4.740 0.000 0.000 0.224 409 N C 0.671 176.221 175.510 0.068 0.000 1.248 409 N CA 0.691 53.792 53.050 0.085 0.000 0.875 409 N CB 0.802 39.335 38.487 0.077 0.000 1.165 409 N HN 0.858 nan 8.380 nan 0.000 0.485 410 G N 0.359 109.201 108.800 0.069 0.000 2.378 410 G HA2 0.488 4.448 3.960 0.000 0.000 0.255 410 G HA3 0.488 4.448 3.960 0.000 0.000 0.255 410 G C 0.050 174.978 174.900 0.046 0.000 1.270 410 G CA -0.076 45.059 45.100 0.059 0.000 0.876 410 G HN 0.300 nan 8.290 nan 0.000 0.521 411 A N 4.413 127.263 122.820 0.050 0.000 2.483 411 A HA 0.491 4.811 4.320 0.000 0.000 0.238 411 A C -1.810 175.799 177.584 0.041 0.000 1.070 411 A CA -0.739 51.328 52.037 0.049 0.000 0.770 411 A CB 0.019 19.056 19.000 0.062 0.000 1.008 411 A HN 0.544 nan 8.150 nan 0.000 0.497 412 P HA 0.241 nan 4.420 nan 0.000 0.269 412 P C -0.218 177.086 177.300 0.007 0.000 1.209 412 P CA 0.423 63.453 63.100 -0.117 0.000 0.776 412 P CB -0.014 31.569 31.700 -0.194 0.000 0.876 413 Y N 0.240 120.655 120.300 0.192 0.000 3.666 413 Y HA -0.328 4.222 4.550 0.000 0.000 0.412 413 Y C 2.148 178.093 175.900 0.076 0.000 1.125 413 Y CA 2.031 60.196 58.100 0.108 0.000 2.428 413 Y CB -2.690 35.750 38.460 -0.033 0.000 0.885 413 Y HN 0.521 nan 8.280 nan 0.000 0.504 414 G N -0.707 108.212 108.800 0.198 0.000 2.408 414 G HA2 0.176 4.136 3.960 0.000 0.000 0.217 414 G HA3 0.176 4.136 3.960 0.000 0.000 0.217 414 G C 0.761 175.731 174.900 0.118 0.000 1.150 414 G CA 1.159 46.338 45.100 0.131 0.000 0.776 414 G HN 0.771 nan 8.290 nan 0.000 0.542 415 S N -1.880 113.896 115.700 0.125 0.000 2.697 415 S HA 0.482 4.952 4.470 0.000 0.000 0.289 415 S C 0.298 174.989 174.600 0.152 0.000 1.149 415 S CA -0.525 57.746 58.200 0.119 0.000 0.850 415 S CB 2.144 65.397 63.200 0.089 0.000 1.151 415 S HN 0.111 nan 8.310 nan 0.000 0.491 416 E N 0.549 120.836 120.200 0.145 0.000 2.371 416 E HA -0.016 4.334 4.350 0.000 0.000 0.194 416 E C 1.855 178.497 176.600 0.071 0.000 1.012 416 E CA 0.559 57.064 56.400 0.174 0.000 0.860 416 E CB -0.036 29.764 29.700 0.167 0.000 0.811 416 E HN 0.596 nan 8.360 nan 0.000 0.502 417 S N 1.537 117.270 115.700 0.055 0.000 2.434 417 S HA -0.232 4.238 4.470 0.000 0.000 0.240 417 S C 1.913 176.491 174.600 -0.037 0.000 1.052 417 S CA 1.326 59.545 58.200 0.031 0.000 1.198 417 S CB -0.361 62.883 63.200 0.074 0.000 1.124 417 S HN 0.334 nan 8.310 nan 0.000 0.426 418 L N 0.223 121.441 121.223 -0.007 0.000 2.127 418 L HA -0.050 4.290 4.340 0.000 0.000 0.211 418 L C 2.197 179.002 176.870 -0.109 0.000 1.089 418 L CA 2.166 56.980 54.840 -0.043 0.000 0.757 418 L CB -1.384 40.660 42.059 -0.025 0.000 0.899 418 L HN 0.576 nan 8.230 nan 0.000 0.434 419 F N 1.671 121.427 119.950 -0.324 0.000 2.060 419 F HA -0.188 4.339 4.527 0.000 0.000 0.295 419 F C 2.340 177.880 175.800 -0.433 0.000 1.120 419 F CA 1.728 59.418 58.000 -0.517 0.000 1.205 419 F CB -0.724 37.777 39.000 -0.832 0.000 0.986 419 F HN 0.205 nan 8.300 nan 0.000 0.470 420 N N -0.148 118.141 118.700 -0.685 0.000 2.381 420 N HA -0.141 4.599 4.740 0.000 0.000 0.182 420 N C 2.104 177.094 175.510 -0.866 0.000 1.025 420 N CA 1.104 53.661 53.050 -0.822 0.000 0.888 420 N CB -0.395 37.742 38.487 -0.583 0.000 0.965 420 N HN 0.306 nan 8.380 nan 0.000 0.438 421 S N 0.648 115.883 115.700 -0.776 0.000 2.371 421 S HA 0.131 4.601 4.470 0.000 0.000 0.224 421 S C 1.948 176.313 174.600 -0.391 0.000 1.029 421 S CA 0.438 58.173 58.200 -0.776 0.000 0.978 421 S CB 0.049 63.070 63.200 -0.297 0.000 0.833 421 S HN 0.199 nan 8.310 nan 0.000 0.466 422 L N 0.531 121.573 121.223 -0.301 0.000 2.179 422 L HA 0.081 4.421 4.340 0.000 0.000 0.208 422 L C 2.708 179.442 176.870 -0.226 0.000 1.096 422 L CA 0.872 55.601 54.840 -0.186 0.000 0.779 422 L CB -0.394 41.597 42.059 -0.115 0.000 0.922 422 L HN 0.245 nan 8.230 nan 0.000 0.443 423 R N 0.342 120.612 120.500 -0.384 0.000 2.081 423 R HA -0.169 4.171 4.340 0.000 0.000 0.235 423 R C 2.308 178.445 176.300 -0.271 0.000 1.131 423 R CA 1.211 57.084 56.100 -0.378 0.000 0.960 423 R CB -0.140 29.761 30.300 -0.664 0.000 0.856 423 R HN 0.259 nan 8.270 nan 0.000 0.436 424 L N 0.041 121.080 121.223 -0.307 0.000 2.156 424 L HA -0.020 4.320 4.340 0.000 0.000 0.208 424 L C 1.986 178.805 176.870 -0.084 0.000 1.095 424 L CA 1.869 56.601 54.840 -0.180 0.000 0.770 424 L CB -0.729 41.217 42.059 -0.189 0.000 0.914 424 L HN 0.313 nan 8.230 nan 0.000 0.439 425 A N 0.282 123.050 122.820 -0.087 0.000 1.929 425 A HA -0.141 4.179 4.320 0.000 0.000 0.216 425 A C 2.132 179.691 177.584 -0.041 0.000 1.176 425 A CA 1.302 53.319 52.037 -0.034 0.000 0.628 425 A CB -0.446 18.541 19.000 -0.023 0.000 0.816 425 A HN 0.472 nan 8.150 nan 0.000 0.444 426 I N -0.337 120.195 120.570 -0.063 0.000 2.252 426 I HA -0.227 3.943 4.170 0.000 0.000 0.245 426 I C 2.911 179.003 176.117 -0.043 0.000 1.102 426 I CA 1.006 62.277 61.300 -0.047 0.000 1.385 426 I CB -0.332 37.637 38.000 -0.051 0.000 1.064 426 I HN 0.350 nan 8.210 nan 0.000 0.414 427 A N 0.997 123.783 122.820 -0.056 0.000 1.930 427 A HA -0.098 4.223 4.320 0.000 0.000 0.217 427 A C 2.283 179.850 177.584 -0.029 0.000 1.175 427 A CA 1.146 53.156 52.037 -0.044 0.000 0.627 427 A CB -0.679 18.287 19.000 -0.057 0.000 0.815 427 A HN 0.361 nan 8.150 nan 0.000 0.443 428 L N -1.293 119.915 121.223 -0.025 0.000 2.056 428 L HA -0.136 4.205 4.340 0.000 0.000 0.207 428 L C 2.837 179.696 176.870 -0.018 0.000 1.078 428 L CA 1.046 55.877 54.840 -0.015 0.000 0.749 428 L CB -0.474 41.582 42.059 -0.005 0.000 0.901 428 L HN 0.256 nan 8.230 nan 0.000 0.433 429 R N 0.737 121.224 120.500 -0.021 0.000 2.075 429 R HA -0.127 4.213 4.340 0.000 0.000 0.232 429 R C 1.996 178.285 176.300 -0.018 0.000 1.126 429 R CA 1.374 57.461 56.100 -0.021 0.000 0.963 429 R CB -0.274 30.013 30.300 -0.022 0.000 0.858 429 R HN 0.480 nan 8.270 nan 0.000 0.435 430 E N -0.206 119.983 120.200 -0.018 0.000 2.268 430 E HA -0.153 4.197 4.350 0.000 0.000 0.195 430 E C 1.941 178.532 176.600 -0.014 0.000 0.995 430 E CA 0.489 56.880 56.400 -0.015 0.000 0.836 430 E CB 0.170 29.860 29.700 -0.016 0.000 0.763 430 E HN 0.266 nan 8.360 nan 0.000 0.491 431 Q N 0.647 120.438 119.800 -0.015 0.000 2.008 431 Q HA 0.000 4.340 4.340 0.000 0.000 0.196 431 Q C 0.254 176.246 176.000 -0.013 0.000 0.973 431 Q CA 1.091 56.886 55.803 -0.013 0.000 0.826 431 Q CB 0.361 29.091 28.738 -0.013 0.000 0.894 431 Q HN 0.296 nan 8.270 nan 0.000 0.439 432 E N 0.316 120.507 120.200 -0.014 0.000 2.235 432 E HA 0.164 4.514 4.350 0.000 0.000 0.252 432 E C 0.523 177.113 176.600 -0.017 0.000 0.886 432 E CA -0.061 56.330 56.400 -0.015 0.000 0.767 432 E CB 1.540 31.230 29.700 -0.016 0.000 1.205 432 E HN 0.137 nan 8.360 nan 0.000 0.421 433 S N 2.655 118.345 115.700 -0.016 0.000 2.382 433 S HA -0.129 4.341 4.470 0.000 0.000 0.228 433 S C 0.933 175.521 174.600 -0.021 0.000 1.027 433 S CA 0.689 58.879 58.200 -0.017 0.000 0.991 433 S CB -0.115 63.077 63.200 -0.014 0.000 0.823 433 S HN 0.387 nan 8.310 nan 0.000 0.469 434 N N 1.927 120.615 118.700 -0.020 0.000 3.052 434 N HA 0.320 5.060 4.740 0.000 0.000 0.302 434 N C -0.899 174.594 175.510 -0.028 0.000 1.332 434 N CA 0.041 53.077 53.050 -0.023 0.000 1.129 434 N CB 0.428 38.903 38.487 -0.019 0.000 1.436 434 N HN 0.489 nan 8.380 nan 0.000 0.536 435 L N 0.450 121.653 121.223 -0.033 0.000 2.307 435 L HA 0.294 4.634 4.340 0.000 0.000 0.284 435 L C -0.099 176.738 176.870 -0.054 0.000 1.023 435 L CA -0.592 54.225 54.840 -0.038 0.000 0.810 435 L CB 1.695 43.734 42.059 -0.033 0.000 1.231 435 L HN -0.012 nan 8.230 nan 0.000 0.423 436 D N 5.639 125.999 120.400 -0.066 0.000 2.508 436 D HA 0.096 4.737 4.640 0.000 0.000 0.224 436 D C -0.740 175.485 176.300 -0.124 0.000 1.171 436 D CA -0.258 53.683 54.000 -0.099 0.000 1.006 436 D CB 0.381 41.120 40.800 -0.103 0.000 1.073 436 D HN 0.243 nan 8.370 nan 0.000 0.513 437 L N 4.651 125.804 121.223 -0.117 0.000 2.272 437 L HA 0.383 4.723 4.340 0.000 0.000 0.289 437 L C -0.562 176.204 176.870 -0.173 0.000 1.032 437 L CA -0.393 54.379 54.840 -0.114 0.000 0.810 437 L CB 0.836 42.857 42.059 -0.063 0.000 1.205 437 L HN 0.086 nan 8.230 nan 0.000 0.422 438 R N 5.800 126.163 120.500 -0.228 0.000 2.514 438 R HA 0.540 4.880 4.340 0.000 0.000 0.301 438 R C -1.357 174.933 176.300 -0.018 0.000 0.962 438 R CA -0.873 55.010 56.100 -0.360 0.000 0.882 438 R CB 1.925 31.640 30.300 -0.975 0.000 1.143 438 R HN 0.492 nan 8.270 nan 0.000 0.452 439 L N 3.652 124.952 121.223 0.128 0.000 2.322 439 L HA 0.518 4.858 4.340 0.000 0.000 0.281 439 L C -1.128 176.019 176.870 0.462 0.000 1.014 439 L CA -0.668 54.322 54.840 0.249 0.000 0.815 439 L CB 1.188 43.323 42.059 0.127 0.000 1.247 439 L HN 0.517 nan 8.230 nan 0.000 0.421 440 F N 4.463 124.588 119.950 0.292 0.000 2.536 440 F HA 0.538 5.065 4.527 0.000 0.000 0.322 440 F C -0.824 175.038 175.800 0.102 0.000 1.144 440 F CA -0.520 57.600 58.000 0.200 0.000 0.924 440 F CB 1.432 40.525 39.000 0.156 0.000 1.181 440 F HN 0.228 nan 8.300 nan 0.000 0.438 444 D N 2.224 122.647 120.400 0.040 0.000 2.312 444 D HA 0.200 4.840 4.640 0.000 0.000 0.211 444 D C 1.549 177.870 176.300 0.035 0.000 0.964 444 D CA 0.988 55.010 54.000 0.038 0.000 0.877 444 D CB -0.354 40.472 40.800 0.042 0.000 0.924 444 D HN 0.390 nan 8.370 nan 0.000 0.515 445 A N 0.656 123.498 122.820 0.036 0.000 2.015 445 A HA -0.087 4.233 4.320 0.000 0.000 0.219 445 A C 2.387 179.976 177.584 0.010 0.000 1.163 445 A CA 0.476 52.528 52.037 0.026 0.000 0.646 445 A CB -0.599 18.425 19.000 0.039 0.000 0.806 445 A HN 0.130 nan 8.150 nan 0.000 0.448 446 V N 0.926 120.843 119.914 0.006 0.000 2.546 446 V HA -0.258 3.862 4.120 0.000 0.000 0.254 446 V C 2.881 178.972 176.094 -0.004 0.000 1.076 446 V CA 2.427 64.718 62.300 -0.015 0.000 1.087 446 V CB -0.986 30.828 31.823 -0.014 0.000 0.674 446 V HN 0.884 nan 8.190 nan 0.000 0.470 447 T N -2.599 111.963 114.554 0.014 0.000 3.118 447 T HA 0.091 4.441 4.350 0.000 0.000 0.260 447 T C 1.655 176.376 174.700 0.035 0.000 1.139 447 T CA 0.885 63.001 62.100 0.027 0.000 1.085 447 T CB -0.095 68.798 68.868 0.042 0.000 0.934 447 T HN 0.445 nan 8.240 nan 0.000 0.518 448 A N 1.204 124.036 122.820 0.020 0.000 2.119 448 A HA 0.379 4.699 4.320 0.000 0.000 0.217 448 A C 2.440 180.037 177.584 0.021 0.000 1.153 448 A CA 0.911 52.958 52.037 0.017 0.000 0.692 448 A CB -1.154 17.836 19.000 -0.017 0.000 0.799 448 A HN 0.601 nan 8.150 nan 0.000 0.458 449 G N -0.674 108.132 108.800 0.010 0.000 2.744 449 G HA2 0.205 4.166 3.960 0.000 0.000 0.211 449 G HA3 0.205 4.166 3.960 0.000 0.000 0.211 449 G C 0.598 175.508 174.900 0.018 0.000 1.143 449 G CA -0.257 44.847 45.100 0.006 0.000 0.788 449 G HN 0.426 nan 8.290 nan 0.000 0.534 450 L N 0.760 122.000 121.223 0.029 0.000 2.490 450 L HA 0.228 4.568 4.340 0.000 0.000 0.274 450 L C 1.100 177.993 176.870 0.038 0.000 1.201 450 L CA -0.657 54.202 54.840 0.032 0.000 0.869 450 L CB 0.560 42.643 42.059 0.039 0.000 1.123 450 L HN 0.093 nan 8.230 nan 0.000 0.484 451 R N 1.397 121.913 120.500 0.028 0.000 2.649 451 R HA 0.368 4.708 4.340 0.000 0.000 0.270 451 R C 0.810 177.127 176.300 0.027 0.000 1.105 451 R CA 0.588 56.704 56.100 0.027 0.000 1.193 451 R CB 0.589 30.900 30.300 0.018 0.000 1.120 451 R HN 0.749 nan 8.270 nan 0.000 0.561 452 G N 1.123 109.937 108.800 0.024 0.000 2.198 452 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 452 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 452 G C -0.554 174.357 174.900 0.017 0.000 1.025 452 G CA 0.451 45.561 45.100 0.017 0.000 0.769 452 G HN 0.535 nan 8.290 nan 0.000 0.507 453 Q N -0.237 119.585 119.800 0.037 0.000 2.293 453 Q HA 0.401 4.741 4.340 0.000 0.000 0.263 453 Q C 0.632 176.634 176.000 0.004 0.000 1.002 453 Q CA 0.427 56.253 55.803 0.038 0.000 0.910 453 Q CB 0.428 29.240 28.738 0.123 0.000 1.185 453 Q HN 0.645 nan 8.270 nan 0.000 0.401 454 K N 1.642 122.015 120.400 -0.045 0.000 2.682 454 K HA 0.418 4.738 4.320 0.000 0.000 0.189 454 K C -2.651 173.880 176.600 -0.114 0.000 1.062 454 K CA -1.549 54.703 56.287 -0.058 0.000 0.997 454 K CB 0.383 32.855 32.500 -0.047 0.000 1.405 454 K HN 0.221 nan 8.250 nan 0.000 0.588 455 P HA 0.155 nan 4.420 nan 0.000 0.276 455 P C 0.522 177.729 177.300 -0.156 0.000 1.243 455 P CA -0.436 62.520 63.100 -0.239 0.000 0.768 455 P CB 1.517 33.041 31.700 -0.295 0.000 0.856 456 G N 1.832 110.540 108.800 -0.154 0.000 3.233 456 G HA2 -0.030 3.930 3.960 0.000 0.000 0.227 456 G HA3 -0.030 3.930 3.960 0.000 0.000 0.227 456 G C 0.619 175.453 174.900 -0.111 0.000 1.175 456 G CA -0.060 44.975 45.100 -0.108 0.000 0.781 456 G HN 0.540 nan 8.290 nan 0.000 0.542 457 E N -0.558 119.550 120.200 -0.152 0.000 3.388 457 E HA 0.430 4.780 4.350 0.000 0.000 0.390 457 E C 1.787 178.310 176.600 -0.128 0.000 0.432 457 E CA 0.415 56.724 56.400 -0.152 0.000 2.109 457 E CB 0.260 29.829 29.700 -0.218 0.000 2.195 457 E HN 0.093 nan 8.360 nan 0.000 0.488 458 G N -0.295 108.399 108.800 -0.176 0.000 2.583 458 G HA2 0.065 4.025 3.960 0.000 0.000 0.214 458 G HA3 0.065 4.025 3.960 0.000 0.000 0.214 458 G C -0.434 174.420 174.900 -0.077 0.000 2.072 458 G CA 0.332 45.366 45.100 -0.110 0.000 0.745 458 G HN 0.505 nan 8.290 nan 0.000 0.762 459 Y N 0.833 121.046 120.300 -0.145 0.000 2.480 459 Y HA 0.487 5.037 4.550 0.000 0.000 0.338 459 Y C -0.200 175.692 175.900 -0.013 0.000 1.220 459 Y CA -1.519 56.480 58.100 -0.169 0.000 1.430 459 Y CB 0.142 38.233 38.460 -0.614 0.000 1.311 459 Y HN 0.296 nan 8.280 nan 0.000 0.575 460 N N 4.373 123.250 118.700 0.294 0.000 2.479 460 N HA 0.318 5.058 4.740 0.000 0.000 0.261 460 N C 0.226 175.895 175.510 0.265 0.000 0.979 460 N CA -0.544 52.675 53.050 0.282 0.000 0.930 460 N CB 0.619 39.197 38.487 0.153 0.000 1.172 460 N HN 0.883 nan 8.380 nan 0.000 0.499 461 I N 2.165 122.892 120.570 0.261 0.000 2.394 461 I HA -0.245 3.925 4.170 0.000 0.000 0.251 461 I C 2.449 178.614 176.117 0.080 0.000 1.136 461 I CA 0.972 62.317 61.300 0.075 0.000 1.425 461 I CB -0.079 37.826 38.000 -0.159 0.000 1.079 461 I HN 0.752 nan 8.210 nan 0.000 0.425 462 Q N 0.802 120.675 119.800 0.121 0.000 2.084 462 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 462 Q C 1.119 177.159 176.000 0.067 0.000 0.978 462 Q CA 1.147 57.001 55.803 0.085 0.000 0.844 462 Q CB 0.151 28.944 28.738 0.092 0.000 0.898 462 Q HN 0.535 nan 8.270 nan 0.000 0.426 466 E N 0.862 121.075 120.200 0.023 0.000 2.158 466 E HA 0.002 4.352 4.350 0.000 0.000 0.191 466 E C 1.922 178.531 176.600 0.016 0.000 0.982 466 E CA 1.101 57.513 56.400 0.020 0.000 0.823 466 E CB 0.353 30.067 29.700 0.024 0.000 0.766 466 E HN 0.483 nan 8.360 nan 0.000 0.468 467 I N 1.057 121.637 120.570 0.016 0.000 2.394 467 I HA -0.240 3.930 4.170 0.000 0.000 0.251 467 I C 2.189 178.309 176.117 0.004 0.000 1.136 467 I CA 0.878 62.185 61.300 0.011 0.000 1.425 467 I CB -0.059 37.949 38.000 0.013 0.000 1.079 467 I HN 0.106 nan 8.210 nan 0.000 0.425 468 L N 0.061 121.285 121.223 0.003 0.000 2.049 468 L HA -0.138 4.202 4.340 0.000 0.000 0.203 468 L C 2.813 179.682 176.870 -0.001 0.000 1.074 468 L CA 1.799 56.638 54.840 -0.002 0.000 0.749 468 L CB -0.890 41.167 42.059 -0.003 0.000 0.907 468 L HN 0.357 nan 8.230 nan 0.000 0.439 469 T N -2.509 112.048 114.554 0.005 0.000 3.007 469 T HA -0.074 4.276 4.350 0.000 0.000 0.270 469 T C 1.789 176.492 174.700 0.004 0.000 1.107 469 T CA 0.867 62.971 62.100 0.006 0.000 1.118 469 T CB -0.205 68.670 68.868 0.011 0.000 0.889 469 T HN 0.294 nan 8.240 nan 0.000 0.506 470 A N 1.602 124.425 122.820 0.004 0.000 1.929 470 A HA 0.038 4.358 4.320 0.000 0.000 0.216 470 A C 2.152 179.736 177.584 -0.001 0.000 1.176 470 A CA 0.828 52.867 52.037 0.003 0.000 0.628 470 A CB -0.559 18.444 19.000 0.005 0.000 0.816 470 A HN 0.611 nan 8.150 nan 0.000 0.444 471 Q N 0.209 120.007 119.800 -0.004 0.000 2.265 471 Q HA 0.076 4.416 4.340 0.000 0.000 0.217 471 Q C -0.562 175.430 176.000 -0.013 0.000 0.916 471 Q CA -0.310 55.488 55.803 -0.009 0.000 0.948 471 Q CB -0.101 28.630 28.738 -0.011 0.000 1.020 471 Q HN 0.558 nan 8.270 nan 0.000 0.462 472 N N -0.224 118.470 118.700 -0.009 0.000 2.727 472 N HA -0.155 4.585 4.740 0.000 0.000 0.249 472 N C -1.195 174.301 175.510 -0.022 0.000 1.048 472 N CA 0.495 53.538 53.050 -0.012 0.000 0.714 472 N CB -1.195 37.284 38.487 -0.013 0.000 0.959 472 N HN 0.072 nan 8.380 nan 0.000 0.544 473 V N 1.091 120.993 119.914 -0.021 0.000 2.407 473 V HA 0.324 4.444 4.120 0.000 0.000 0.278 473 V C -1.752 174.329 176.094 -0.020 0.000 1.037 473 V CA -1.218 61.061 62.300 -0.034 0.000 0.900 473 V CB 1.675 33.481 31.823 -0.028 0.000 0.983 473 V HN -0.024 nan 8.190 nan 0.000 0.459 474 P HA 0.290 nan 4.420 nan 0.000 0.275 474 P C -1.060 176.292 177.300 0.087 0.000 1.227 474 P CA -0.082 63.032 63.100 0.024 0.000 0.781 474 P CB 0.775 32.462 31.700 -0.021 0.000 0.906 475 V N 4.346 124.333 119.914 0.121 0.000 2.445 475 V HA 0.269 4.389 4.120 0.000 0.000 0.283 475 V C -0.394 175.736 176.094 0.058 0.000 1.014 475 V CA -0.670 61.691 62.300 0.102 0.000 0.852 475 V CB 1.313 33.160 31.823 0.040 0.000 1.021 475 V HN 0.418 nan 8.190 nan 0.000 0.435 476 K N 5.284 125.692 120.400 0.015 0.000 2.221 476 K HA 0.702 5.022 4.320 0.000 0.000 0.258 476 K C -0.853 175.433 176.600 -0.523 0.000 0.944 476 K CA -0.586 55.577 56.287 -0.207 0.000 0.823 476 K CB 2.833 35.206 32.500 -0.211 0.000 1.113 476 K HN 0.471 nan 8.250 nan 0.000 0.431 477 L N 1.184 122.186 121.223 -0.368 0.000 2.312 477 L HA 0.292 4.632 4.340 0.000 0.000 0.281 477 L C 0.565 177.203 176.870 -0.387 0.000 1.070 477 L CA -1.038 53.589 54.840 -0.355 0.000 0.805 477 L CB 1.383 43.344 42.059 -0.163 0.000 1.174 477 L HN 0.637 nan 8.230 nan 0.000 0.434 478 C N 3.429 122.531 119.300 -0.331 0.000 2.638 478 C HA -0.009 4.451 4.460 0.000 0.000 0.410 478 C C 1.876 176.846 174.990 -0.033 0.000 1.404 478 C CA -0.388 58.584 59.018 -0.076 0.000 1.651 478 C CB -0.168 27.651 27.740 0.132 0.000 2.495 478 C HN 0.971 nan 8.230 nan 0.000 0.606 479 K N 3.708 124.102 120.400 -0.008 0.000 2.044 479 K HA -0.162 4.158 4.320 0.000 0.000 0.210 479 K C 2.052 178.654 176.600 0.004 0.000 1.049 479 K CA 2.943 59.226 56.287 -0.007 0.000 0.927 479 K CB -0.514 31.987 32.500 0.001 0.000 0.713 479 K HN 0.881 nan 8.250 nan 0.000 0.443 480 T N -2.004 112.561 114.554 0.018 0.000 2.951 480 T HA -0.098 4.252 4.350 0.000 0.000 0.268 480 T C 2.148 176.857 174.700 0.015 0.000 1.073 480 T CA 1.227 63.336 62.100 0.015 0.000 1.134 480 T CB -0.943 67.936 68.868 0.018 0.000 0.884 480 T HN 0.327 nan 8.240 nan 0.000 0.479 481 C N 2.458 121.770 119.300 0.019 0.000 2.466 481 C HA 0.032 4.492 4.460 0.000 0.000 0.278 481 C C 3.311 178.306 174.990 0.007 0.000 1.288 481 C CA 1.134 60.162 59.018 0.018 0.000 1.722 481 C CB -1.383 26.372 27.740 0.025 0.000 2.017 481 C HN 0.835 nan 8.230 nan 0.000 0.488 482 T N -0.684 113.869 114.554 -0.003 0.000 2.867 482 T HA -0.155 4.195 4.350 0.000 0.000 0.268 482 T C 1.229 175.927 174.700 -0.002 0.000 1.057 482 T CA 1.830 63.926 62.100 -0.008 0.000 1.136 482 T CB -0.438 68.418 68.868 -0.021 0.000 0.874 482 T HN 0.407 nan 8.240 nan 0.000 0.466 483 D N 1.945 122.345 120.400 -0.001 0.000 2.084 483 D HA -0.010 4.630 4.640 0.000 0.000 0.194 483 D C 2.444 178.746 176.300 0.004 0.000 0.990 483 D CA 1.566 55.566 54.000 0.001 0.000 0.826 483 D CB -0.917 39.884 40.800 0.002 0.000 0.971 483 D HN 0.579 nan 8.370 nan 0.000 0.453 484 G N -0.036 108.767 108.800 0.006 0.000 2.559 484 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 484 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 484 G C 1.684 176.589 174.900 0.008 0.000 1.126 484 G CA 0.106 45.211 45.100 0.007 0.000 0.778 484 G HN 0.185 nan 8.290 nan 0.000 0.543 485 R N -0.931 119.574 120.500 0.008 0.000 2.334 485 R HA 0.270 4.611 4.340 0.000 0.000 0.212 485 R C 1.632 177.936 176.300 0.008 0.000 0.897 485 R CA 0.535 56.641 56.100 0.010 0.000 1.056 485 R CB 0.401 30.708 30.300 0.011 0.000 1.046 485 R HN 0.292 nan 8.270 nan 0.000 0.513 486 G N 0.855 109.658 108.800 0.006 0.000 2.147 486 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 486 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 486 G C 0.446 175.348 174.900 0.004 0.000 1.005 486 G CA 0.118 45.221 45.100 0.005 0.000 0.713 486 G HN 0.271 nan 8.290 nan 0.000 0.515 487 I N 0.542 121.114 120.570 0.003 0.000 3.462 487 I HA 0.190 4.360 4.170 0.000 0.000 0.290 487 I C 2.349 178.464 176.117 -0.003 0.000 1.236 487 I CA 1.531 62.832 61.300 0.001 0.000 1.418 487 I CB 0.265 38.266 38.000 0.001 0.000 1.102 487 I HN 0.111 nan 8.210 nan 0.000 0.441 488 S N -0.025 115.672 115.700 -0.005 0.000 2.493 488 S HA -0.119 4.351 4.470 0.000 0.000 0.243 488 S C 1.293 175.890 174.600 -0.005 0.000 0.991 488 S CA 1.695 59.891 58.200 -0.007 0.000 0.957 488 S CB -0.568 62.628 63.200 -0.006 0.000 0.756 488 S HN 0.638 nan 8.310 nan 0.000 0.521 489 T N -0.875 113.678 114.554 -0.002 0.000 3.487 489 T HA 0.566 4.916 4.350 0.000 0.000 0.287 489 T C -0.183 174.518 174.700 0.001 0.000 1.004 489 T CA -0.411 61.689 62.100 -0.000 0.000 0.977 489 T CB -0.154 68.715 68.868 0.000 0.000 1.180 489 T HN 0.036 nan 8.240 nan 0.000 0.490 490 L N 0.712 121.935 121.223 0.001 0.000 2.301 490 L HA 0.634 4.974 4.340 0.000 0.000 0.264 490 L C -2.473 174.399 176.870 0.004 0.000 1.016 490 L CA -3.036 51.806 54.840 0.003 0.000 0.821 490 L CB 1.931 43.993 42.059 0.005 0.000 1.346 490 L HN -0.061 nan 8.230 nan 0.000 0.429 491 P HA 0.162 nan 4.420 nan 0.000 0.263 491 P C -1.148 176.157 177.300 0.008 0.000 1.195 491 P CA 0.285 63.389 63.100 0.006 0.000 0.762 491 P CB 0.318 32.023 31.700 0.007 0.000 0.799 492 L N 3.562 124.789 121.223 0.006 0.000 2.330 492 L HA 0.483 4.823 4.340 0.000 0.000 0.271 492 L C 0.809 177.685 176.870 0.010 0.000 1.013 492 L CA -1.371 53.473 54.840 0.007 0.000 0.816 492 L CB 1.148 43.207 42.059 0.000 0.000 1.287 492 L HN 0.258 nan 8.230 nan 0.000 0.435 493 I N 1.448 122.026 120.570 0.013 0.000 3.058 493 I HA -0.184 3.987 4.170 0.000 0.000 0.299 493 I C 1.374 177.499 176.117 0.013 0.000 1.238 493 I CA 0.181 61.491 61.300 0.016 0.000 1.423 493 I CB 0.245 38.256 38.000 0.019 0.000 1.330 493 I HN 0.741 nan 8.210 nan 0.000 0.589 494 D N 4.526 124.934 120.400 0.014 0.000 2.633 494 D HA -0.225 4.415 4.640 0.000 0.000 0.206 494 D C 1.458 177.766 176.300 0.013 0.000 1.055 494 D CA 2.318 56.325 54.000 0.013 0.000 0.903 494 D CB -0.309 40.499 40.800 0.013 0.000 1.115 494 D HN 0.844 nan 8.370 nan 0.000 0.479 495 G N 0.081 108.889 108.800 0.014 0.000 3.678 495 G HA2 0.352 4.312 3.960 0.000 0.000 0.287 495 G HA3 0.352 4.312 3.960 0.000 0.000 0.287 495 G C -0.195 174.716 174.900 0.018 0.000 1.280 495 G CA -0.223 44.887 45.100 0.016 0.000 1.118 495 G HN 0.080 nan 8.290 nan 0.000 0.563 496 V N 0.871 120.792 119.914 0.012 0.000 2.347 496 V HA 0.383 4.503 4.120 0.000 0.000 0.280 496 V C -0.221 175.872 176.094 -0.003 0.000 1.021 496 V CA -0.740 61.563 62.300 0.004 0.000 0.847 496 V CB 1.243 33.063 31.823 -0.004 0.000 0.990 496 V HN 0.395 nan 8.190 nan 0.000 0.444 497 E N 3.940 124.137 120.200 -0.004 0.000 2.316 497 E HA 0.619 4.969 4.350 0.000 0.000 0.258 497 E C -0.996 175.575 176.600 -0.048 0.000 0.952 497 E CA -1.044 55.349 56.400 -0.011 0.000 0.818 497 E CB 2.665 32.374 29.700 0.014 0.000 1.260 497 E HN 0.471 nan 8.360 nan 0.000 0.416 498 I N 1.240 121.783 120.570 -0.045 0.000 2.365 498 I HA 0.335 4.505 4.170 0.000 0.000 0.291 498 I C 0.499 176.571 176.117 -0.075 0.000 1.004 498 I CA -0.032 61.223 61.300 -0.074 0.000 1.311 498 I CB 1.232 39.205 38.000 -0.045 0.000 1.401 498 I HN 0.533 nan 8.210 nan 0.000 0.491 499 G N 3.566 112.286 108.800 -0.133 0.000 3.175 499 G HA2 0.785 4.745 3.960 0.000 0.000 0.255 499 G HA3 0.785 4.745 3.960 0.000 0.000 0.255 499 G C -0.901 174.005 174.900 0.009 0.000 1.352 499 G CA -0.377 44.675 45.100 -0.080 0.000 1.037 499 G HN 0.523 nan 8.290 nan 0.000 0.556 500 T N -2.223 112.380 114.554 0.082 0.000 2.906 500 T HA 0.390 4.740 4.350 0.000 0.000 0.295 500 T C 0.856 175.582 174.700 0.043 0.000 1.061 500 T CA -0.535 61.611 62.100 0.077 0.000 1.000 500 T CB 1.755 70.623 68.868 -0.001 0.000 1.103 500 T HN 0.656 nan 8.240 nan 0.000 0.486 501 L N 2.194 123.410 121.223 -0.011 0.000 2.265 501 L HA 0.041 4.381 4.340 0.000 0.000 0.215 501 L C 2.021 178.761 176.870 -0.215 0.000 1.117 501 L CA 1.529 56.266 54.840 -0.173 0.000 0.782 501 L CB -0.782 41.218 42.059 -0.098 0.000 0.914 501 L HN 0.689 nan 8.230 nan 0.000 0.441 502 V N -0.337 119.494 119.914 -0.139 0.000 2.453 502 V HA -0.216 3.904 4.120 0.000 0.000 0.247 502 V C 2.530 178.519 176.094 -0.175 0.000 1.048 502 V CA 1.775 64.000 62.300 -0.124 0.000 1.049 502 V CB -0.630 31.150 31.823 -0.071 0.000 0.672 502 V HN 0.613 nan 8.190 nan 0.000 0.457 503 E N 0.068 120.130 120.200 -0.231 0.000 2.152 503 E HA -0.166 4.185 4.350 0.000 0.000 0.192 503 E C 2.254 178.439 176.600 -0.693 0.000 0.983 503 E CA 0.844 57.024 56.400 -0.367 0.000 0.818 503 E CB 0.007 29.508 29.700 -0.332 0.000 0.758 503 E HN 0.556 nan 8.360 nan 0.000 0.467 504 L N 0.267 121.043 121.223 -0.745 0.000 2.156 504 L HA -0.064 4.276 4.340 0.000 0.000 0.208 504 L C 2.389 179.032 176.870 -0.378 0.000 1.095 504 L CA 1.184 55.511 54.840 -0.855 0.000 0.770 504 L CB -0.339 40.922 42.059 -1.330 0.000 0.914 504 L HN 0.222 nan 8.230 nan 0.000 0.439 505 A N -0.670 121.981 122.820 -0.282 0.000 1.930 505 A HA -0.233 4.087 4.320 0.000 0.000 0.217 505 A C 2.070 179.618 177.584 -0.061 0.000 1.175 505 A CA 1.306 53.258 52.037 -0.143 0.000 0.627 505 A CB -0.335 18.594 19.000 -0.118 0.000 0.815 505 A HN 0.549 nan 8.150 nan 0.000 0.443 506 Q N -1.442 118.323 119.800 -0.058 0.000 2.016 506 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 506 Q C 1.983 178.093 176.000 0.182 0.000 0.978 506 Q CA 1.545 57.378 55.803 0.051 0.000 0.833 506 Q CB -0.260 28.517 28.738 0.064 0.000 0.895 506 Q HN 0.852 nan 8.270 nan 0.000 0.427 507 W N 0.819 122.097 121.300 -0.036 0.000 2.318 507 W HA -0.167 4.493 4.660 0.000 0.000 0.313 507 W C 2.377 178.875 176.519 -0.035 0.000 1.221 507 W CA 1.531 58.862 57.345 -0.023 0.000 1.266 507 W CB -1.275 28.178 29.460 -0.013 0.000 1.150 507 W HN 0.148 nan 8.180 nan 0.000 0.496 508 T N 0.890 115.551 114.554 0.179 0.000 2.788 508 T HA -0.158 4.192 4.350 0.000 0.000 0.268 508 T C 2.104 176.832 174.700 0.048 0.000 1.044 508 T CA 1.330 63.476 62.100 0.077 0.000 1.139 508 T CB -0.582 68.293 68.868 0.011 0.000 0.867 508 T HN 0.045 nan 8.240 nan 0.000 0.454 509 L N 1.420 122.671 121.223 0.047 0.000 2.056 509 L HA -0.052 4.288 4.340 0.000 0.000 0.207 509 L C 2.398 179.288 176.870 0.032 0.000 1.078 509 L CA 1.270 56.127 54.840 0.029 0.000 0.749 509 L CB -0.394 41.679 42.059 0.024 0.000 0.901 509 L HN 0.328 nan 8.230 nan 0.000 0.433 510 S N -1.187 114.543 115.700 0.051 0.000 2.614 510 S HA 0.408 4.879 4.470 0.000 0.000 0.230 510 S C 0.520 175.130 174.600 0.016 0.000 0.952 510 S CA -0.311 57.908 58.200 0.033 0.000 0.949 510 S CB -0.014 63.209 63.200 0.040 0.000 0.786 510 S HN 0.193 nan 8.310 nan 0.000 0.478 511 A N 1.250 124.083 122.820 0.021 0.000 2.303 511 A HA 0.564 4.884 4.320 0.000 0.000 0.317 511 A C 0.562 178.144 177.584 -0.004 0.000 1.149 511 A CA -0.645 51.394 52.037 0.002 0.000 0.822 511 A CB 0.607 19.617 19.000 0.017 0.000 1.131 511 A HN 0.201 nan 8.150 nan 0.000 0.493 512 D N 0.541 120.933 120.400 -0.014 0.000 2.162 512 D HA 0.046 4.687 4.640 0.000 0.000 0.203 512 D C 0.055 176.346 176.300 -0.014 0.000 0.967 512 D CA 1.431 55.423 54.000 -0.014 0.000 0.840 512 D CB 0.219 41.008 40.800 -0.017 0.000 0.972 512 D HN 0.531 nan 8.370 nan 0.000 0.482 513 K N 0.050 120.441 120.400 -0.015 0.000 2.501 513 K HA 0.502 4.822 4.320 0.000 0.000 0.252 513 K C -1.431 175.160 176.600 -0.014 0.000 0.934 513 K CA -0.569 55.706 56.287 -0.019 0.000 0.797 513 K CB 3.674 36.161 32.500 -0.022 0.000 1.270 513 K HN -0.307 nan 8.250 nan 0.000 0.431 514 V N 4.188 124.089 119.914 -0.021 0.000 2.349 514 V HA 0.349 4.469 4.120 0.000 0.000 0.284 514 V C -0.568 175.496 176.094 -0.051 0.000 1.014 514 V CA -0.849 61.443 62.300 -0.013 0.000 0.826 514 V CB 0.947 32.768 31.823 -0.004 0.000 1.009 514 V HN 0.582 nan 8.190 nan 0.000 0.431 515 L N 4.760 125.948 121.223 -0.058 0.000 2.276 515 L HA 0.610 4.951 4.340 0.000 0.000 0.286 515 L C 0.466 177.238 176.870 -0.164 0.000 1.061 515 L CA -0.158 54.581 54.840 -0.169 0.000 0.807 515 L CB 1.664 43.629 42.059 -0.155 0.000 1.177 515 L HN 0.764 nan 8.230 nan 0.000 0.429 516 T N -0.663 113.732 114.554 -0.265 0.000 3.150 516 T HA 0.473 4.823 4.350 0.000 0.000 0.383 516 T C -0.202 174.390 174.700 -0.180 0.000 1.313 516 T CA -0.561 61.455 62.100 -0.141 0.000 1.235 516 T CB -0.106 68.718 68.868 -0.073 0.000 1.088 516 T HN 0.070 nan 8.240 nan 0.000 0.556 517 F N 0.000 119.958 119.950 0.013 0.000 2.286 517 F HA 0.000 4.527 4.527 0.000 0.000 0.279 517 F CA 0.000 58.002 58.000 0.004 0.000 1.383 517 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 517 F HN 0.000 nan 8.300 nan 0.000 0.574