REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2v88_1_B DATA FIRST_RESID 410 DATA SEQUENCE SPEFGYWITC CPTCDVDINT WVPFYSTELN KPAMIYCSHG DGHWVHAQCM DATA SEQUENCE DLEERTLIHL SEGSNKYYCN EHVQIARA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 410 S HA 0.000 nan 4.470 nan 0.000 0.000 410 S C 0.000 174.851 174.600 0.418 0.000 0.000 410 S CA 0.000 58.408 58.200 0.347 0.000 0.000 410 S CB 0.000 63.327 63.200 0.211 0.000 0.000 411 P HA -0.050 nan 4.420 nan 0.000 0.222 411 P C 0.985 178.338 177.300 0.089 0.000 1.147 411 P CA 1.739 64.963 63.100 0.205 0.000 0.790 411 P CB -0.021 31.765 31.700 0.144 0.000 0.780 412 E N 0.098 120.294 120.200 -0.006 0.000 2.268 412 E HA -0.141 4.217 4.350 0.012 0.000 0.195 412 E C 1.229 177.629 176.600 -0.333 0.000 0.995 412 E CA 0.774 57.050 56.400 -0.207 0.000 0.836 412 E CB -0.872 28.645 29.700 -0.304 0.000 0.763 412 E HN 0.217 nan 8.360 nan 0.000 0.491 413 F N -0.348 119.623 119.950 0.035 0.000 2.802 413 F HA 0.285 4.814 4.527 0.004 0.000 0.300 413 F C 1.867 177.601 175.800 -0.111 0.000 1.168 413 F CA 0.603 58.608 58.000 0.007 0.000 1.433 413 F CB 0.286 39.339 39.000 0.088 0.000 1.115 413 F HN 0.232 nan 8.300 nan 0.000 0.582 414 G N -0.855 107.921 108.800 -0.040 0.000 2.225 414 G HA2 -0.394 3.573 3.960 0.012 0.000 0.254 414 G HA3 -0.394 3.573 3.960 0.012 0.000 0.254 414 G C 0.876 175.549 174.900 -0.378 0.000 0.988 414 G CA 0.609 45.558 45.100 -0.251 0.000 0.625 414 G HN 0.427 nan 8.290 nan 0.000 0.527 415 Y N -0.975 119.159 120.300 -0.277 0.000 2.262 415 Y HA 0.308 4.863 4.550 0.009 0.000 0.295 415 Y C 1.773 177.379 175.900 -0.491 0.000 1.121 415 Y CA 0.945 58.724 58.100 -0.535 0.000 1.144 415 Y CB -0.022 37.839 38.460 -0.999 0.000 1.043 415 Y HN 0.304 nan 8.280 nan 0.000 0.528 416 W N 3.239 124.677 121.300 0.230 0.000 1.664 416 W HA 0.409 5.071 4.660 0.003 0.000 0.428 416 W C -0.371 176.236 176.519 0.146 0.000 0.726 416 W CA -0.435 57.005 57.345 0.158 0.000 1.774 416 W CB -0.589 28.928 29.460 0.097 0.000 1.801 416 W HN -0.134 nan 8.180 nan 0.000 0.243 417 I N -2.409 118.338 120.570 0.295 0.000 3.239 417 I HA 0.661 4.838 4.170 0.012 0.000 0.314 417 I C -0.073 176.183 176.117 0.232 0.000 1.126 417 I CA -1.305 60.115 61.300 0.200 0.000 0.973 417 I CB 2.029 40.080 38.000 0.085 0.000 1.252 417 I HN -0.350 nan 8.210 nan 0.000 0.463 418 T N 1.964 116.617 114.554 0.164 0.000 3.005 418 T HA 0.139 4.496 4.350 0.012 0.000 0.323 418 T C 1.064 175.827 174.700 0.104 0.000 1.131 418 T CA -0.418 61.778 62.100 0.160 0.000 0.977 418 T CB 0.008 68.950 68.868 0.124 0.000 1.055 418 T HN 0.839 nan 8.240 nan 0.000 0.562 419 C N 1.630 120.967 119.300 0.063 0.000 2.409 419 C HA 0.116 4.583 4.460 0.012 0.000 0.284 419 C C 1.274 176.314 174.990 0.084 0.000 1.354 419 C CA -0.399 58.621 59.018 0.004 0.000 1.787 419 C CB -2.000 25.619 27.740 -0.202 0.000 1.900 419 C HN 0.938 nan 8.230 nan 0.000 0.520 420 C N -4.799 114.551 119.300 0.084 0.000 3.295 420 C HA 0.586 5.053 4.460 0.012 0.000 0.341 420 C C -1.896 173.125 174.990 0.051 0.000 1.418 420 C CA -0.880 58.174 59.018 0.060 0.000 1.240 420 C CB 0.217 27.989 27.740 0.054 0.000 1.562 420 C HN 0.066 nan 8.230 nan 0.000 0.457 421 P HA -0.111 nan 4.420 nan 0.000 0.216 421 P C 1.223 178.546 177.300 0.037 0.000 1.154 421 P CA 3.108 66.222 63.100 0.024 0.000 0.865 421 P CB -0.019 31.684 31.700 0.004 0.000 0.789 422 T N -5.139 109.439 114.554 0.040 0.000 3.223 422 T HA 0.146 4.503 4.350 0.012 0.000 0.259 422 T C 0.465 175.209 174.700 0.073 0.000 1.015 422 T CA -0.589 61.539 62.100 0.047 0.000 0.908 422 T CB -1.603 67.286 68.868 0.035 0.000 1.054 422 T HN 0.034 nan 8.240 nan 0.000 0.567 423 C N 2.123 121.482 119.300 0.097 0.000 2.590 423 C HA 0.167 4.634 4.460 0.012 0.000 0.411 423 C C 1.397 176.471 174.990 0.140 0.000 1.420 423 C CA 0.299 59.407 59.018 0.150 0.000 1.643 423 C CB -0.827 27.024 27.740 0.185 0.000 2.528 423 C HN 0.635 nan 8.230 nan 0.000 0.606 424 D N 2.700 123.186 120.400 0.144 0.000 2.398 424 D HA 0.149 4.796 4.640 0.012 0.000 0.210 424 D C 0.280 176.665 176.300 0.141 0.000 1.094 424 D CA 0.292 54.359 54.000 0.112 0.000 0.839 424 D CB 0.402 41.243 40.800 0.067 0.000 0.963 424 D HN 0.448 nan 8.370 nan 0.000 0.506 425 V N 1.645 121.659 119.914 0.166 0.000 2.488 425 V HA 0.274 4.402 4.120 0.012 0.000 0.277 425 V C -0.173 176.081 176.094 0.266 0.000 1.046 425 V CA -0.152 62.250 62.300 0.169 0.000 0.986 425 V CB 1.386 33.056 31.823 -0.255 0.000 0.989 425 V HN 0.060 nan 8.190 nan 0.000 0.475 426 D N 3.506 124.098 120.400 0.320 0.000 2.863 426 D HA 0.239 4.886 4.640 0.012 0.000 0.245 426 D C 0.610 177.018 176.300 0.179 0.000 1.211 426 D CA -0.646 53.503 54.000 0.250 0.000 0.888 426 D CB 1.696 42.584 40.800 0.146 0.000 1.483 426 D HN 0.388 nan 8.370 nan 0.000 0.533 427 I N 3.337 123.843 120.570 -0.107 0.000 2.315 427 I HA -0.250 3.927 4.170 0.012 0.000 0.251 427 I C 0.881 176.805 176.117 -0.321 0.000 1.125 427 I CA 1.126 61.963 61.300 -0.773 0.000 1.392 427 I CB 0.166 37.467 38.000 -1.165 0.000 1.065 427 I HN 0.342 nan 8.210 nan 0.000 0.424 428 N N -0.005 118.615 118.700 -0.134 0.000 2.463 428 N HA -0.039 4.708 4.740 0.012 0.000 0.181 428 N C 1.326 176.836 175.510 0.001 0.000 1.078 428 N CA 1.569 54.580 53.050 -0.066 0.000 0.902 428 N CB 0.178 38.639 38.487 -0.045 0.000 0.970 428 N HN 0.569 nan 8.380 nan 0.000 0.451 429 T N -5.178 109.410 114.554 0.058 0.000 3.041 429 T HA 0.068 4.425 4.350 0.012 0.000 0.276 429 T C 0.144 174.915 174.700 0.118 0.000 0.948 429 T CA -0.604 61.538 62.100 0.069 0.000 0.885 429 T CB -0.073 68.829 68.868 0.055 0.000 1.175 429 T HN 0.139 nan 8.240 nan 0.000 0.529 430 W N 3.693 125.012 121.300 0.031 0.000 2.170 430 W HA 0.443 5.112 4.660 0.016 0.000 0.342 430 W C -0.403 176.163 176.519 0.079 0.000 1.294 430 W CA 0.209 57.612 57.345 0.096 0.000 1.246 430 W CB 0.742 30.359 29.460 0.262 0.000 1.156 430 W HN 0.315 nan 8.180 nan 0.000 0.572 431 V N 3.217 122.440 119.914 -1.152 0.000 3.087 431 V HA 0.585 4.712 4.120 0.012 0.000 0.306 431 V C -2.667 172.440 176.094 -1.645 0.000 1.187 431 V CA -3.025 58.595 62.300 -1.133 0.000 0.999 431 V CB 1.390 32.931 31.823 -0.471 0.000 1.049 431 V HN 0.519 nan 8.190 nan 0.000 0.431 432 P HA 0.215 nan 4.420 nan 0.000 0.265 432 P C -0.588 176.579 177.300 -0.221 0.000 1.187 432 P CA 0.516 63.318 63.100 -0.497 0.000 0.766 432 P CB 0.294 31.899 31.700 -0.158 0.000 0.820 433 F N 2.149 121.979 119.950 -0.201 0.000 2.577 433 F HA 0.306 4.840 4.527 0.011 0.000 0.282 433 F C -0.089 175.550 175.800 -0.268 0.000 0.957 433 F CA 0.154 57.984 58.000 -0.284 0.000 1.168 433 F CB 0.093 38.854 39.000 -0.400 0.000 0.958 433 F HN 0.147 nan 8.300 nan 0.000 0.702 434 Y N 1.295 121.630 120.300 0.060 0.000 2.320 434 Y HA 0.251 4.808 4.550 0.011 0.000 0.324 434 Y C 1.944 177.833 175.900 -0.019 0.000 1.190 434 Y CA 0.090 58.170 58.100 -0.033 0.000 1.215 434 Y CB 1.265 39.802 38.460 0.128 0.000 1.221 434 Y HN 0.082 nan 8.280 nan 0.000 0.486 435 S N -1.391 114.374 115.700 0.108 0.000 2.442 435 S HA -0.188 4.290 4.470 0.012 0.000 0.236 435 S C 1.534 176.190 174.600 0.093 0.000 1.007 435 S CA 1.458 59.694 58.200 0.060 0.000 0.965 435 S CB -0.912 62.305 63.200 0.028 0.000 0.773 435 S HN 0.883 nan 8.310 nan 0.000 0.504 436 T N -1.008 113.628 114.554 0.136 0.000 3.088 436 T HA 0.199 4.556 4.350 0.012 0.000 0.259 436 T C 0.380 175.159 174.700 0.133 0.000 1.122 436 T CA -0.134 62.031 62.100 0.107 0.000 1.095 436 T CB -0.374 68.540 68.868 0.077 0.000 0.930 436 T HN 0.531 nan 8.240 nan 0.000 0.508 437 E N 0.351 120.676 120.200 0.209 0.000 2.313 437 E HA 0.550 4.908 4.350 0.012 0.000 0.272 437 E C 0.184 176.920 176.600 0.227 0.000 1.038 437 E CA -0.404 56.152 56.400 0.260 0.000 0.863 437 E CB 1.743 31.726 29.700 0.471 0.000 1.060 437 E HN 0.215 nan 8.360 nan 0.000 0.402 438 L N 1.364 122.718 121.223 0.219 0.000 3.223 438 L HA 0.094 4.441 4.340 0.012 0.000 0.168 438 L C 1.206 178.252 176.870 0.293 0.000 1.239 438 L CA -0.017 54.934 54.840 0.184 0.000 0.856 438 L CB 0.022 42.132 42.059 0.084 0.000 1.415 438 L HN 0.517 nan 8.230 nan 0.000 0.562 439 N N -0.506 118.297 118.700 0.171 0.000 2.170 439 N HA 0.119 4.866 4.740 0.012 0.000 0.222 439 N C -0.440 174.984 175.510 -0.143 0.000 1.218 439 N CA -0.167 52.994 53.050 0.185 0.000 0.889 439 N CB 0.675 39.221 38.487 0.099 0.000 1.083 439 N HN 0.197 nan 8.380 nan 0.000 0.520 440 K N 1.127 121.296 120.400 -0.385 0.000 2.464 440 K HA 0.460 4.787 4.320 0.012 0.000 0.253 440 K C -2.911 173.242 176.600 -0.745 0.000 0.933 440 K CA -1.824 53.960 56.287 -0.839 0.000 0.801 440 K CB 2.793 34.662 32.500 -1.051 0.000 1.271 440 K HN -0.037 nan 8.250 nan 0.000 0.430 441 P HA 0.032 nan 4.420 nan 0.000 0.271 441 P C -0.785 176.561 177.300 0.076 0.000 1.216 441 P CA -0.258 62.669 63.100 -0.288 0.000 0.771 441 P CB 0.940 32.301 31.700 -0.563 0.000 0.864 442 A N 4.711 127.675 122.820 0.240 0.000 2.462 442 A HA 0.473 4.800 4.320 0.012 0.000 0.243 442 A C 0.350 178.031 177.584 0.161 0.000 1.076 442 A CA 0.122 52.250 52.037 0.153 0.000 0.773 442 A CB -0.281 18.719 19.000 -0.001 0.000 1.010 442 A HN 0.579 nan 8.150 nan 0.000 0.493 443 M N 1.160 120.836 119.600 0.126 0.000 2.631 443 M HA 0.639 5.126 4.480 0.012 0.000 0.288 443 M C -0.843 175.572 176.300 0.192 0.000 1.260 443 M CA -0.333 55.060 55.300 0.156 0.000 0.842 443 M CB 2.390 35.057 32.600 0.111 0.000 1.743 443 M HN 0.693 nan 8.290 nan 0.000 0.461 444 I N 0.305 120.970 120.570 0.157 0.000 2.722 444 I HA 0.425 4.602 4.170 0.012 0.000 0.295 444 I C -1.883 174.107 176.117 -0.213 0.000 1.161 444 I CA -0.679 60.592 61.300 -0.048 0.000 1.032 444 I CB 2.267 40.025 38.000 -0.403 0.000 1.244 444 I HN 0.706 nan 8.210 nan 0.000 0.421 445 Y N 7.183 127.049 120.300 -0.724 0.000 2.336 445 Y HA 0.368 4.925 4.550 0.012 0.000 0.335 445 Y C -0.223 175.369 175.900 -0.513 0.000 1.046 445 Y CA -0.231 57.213 58.100 -1.094 0.000 1.198 445 Y CB 0.998 38.576 38.460 -1.469 0.000 1.182 445 Y HN 0.657 nan 8.280 nan 0.000 0.502 446 C N 5.400 124.074 119.300 -1.043 0.000 2.307 446 C HA 0.382 4.849 4.460 0.012 0.000 0.340 446 C C 0.911 175.267 174.990 -1.056 0.000 1.275 446 C CA -0.334 58.225 59.018 -0.764 0.000 1.811 446 C CB -0.440 26.944 27.740 -0.593 0.000 2.372 446 C HN 0.983 nan 8.230 nan 0.000 0.531 447 S N 2.736 117.891 115.700 -0.908 0.000 2.671 447 S HA 0.015 4.492 4.470 0.012 0.000 0.220 447 S C 0.234 174.622 174.600 -0.352 0.000 0.951 447 S CA 0.051 57.841 58.200 -0.684 0.000 0.932 447 S CB -0.838 61.990 63.200 -0.619 0.000 0.777 447 S HN 0.925 nan 8.310 nan 0.000 0.508 448 H N 1.540 120.437 119.070 -0.288 0.000 2.764 448 H HA 0.461 5.024 4.556 0.012 0.000 0.341 448 H C 1.294 176.529 175.328 -0.156 0.000 1.072 448 H CA 0.980 56.981 56.048 -0.079 0.000 1.444 448 H CB -0.123 29.516 29.762 -0.206 0.000 1.458 448 H HN 0.226 nan 8.280 nan 0.000 0.572 449 G N 4.592 112.925 108.800 -0.779 0.000 2.651 449 G HA2 -0.408 3.559 3.960 0.012 0.000 0.315 449 G HA3 -0.408 3.559 3.960 0.012 0.000 0.315 449 G C 0.764 175.512 174.900 -0.254 0.000 1.258 449 G CA 0.647 45.404 45.100 -0.572 0.000 1.002 449 G HN 0.732 nan 8.290 nan 0.000 0.551 450 D N 2.952 123.247 120.400 -0.177 0.000 2.349 450 D HA 0.399 5.047 4.640 0.012 0.000 0.224 450 D C 1.475 177.771 176.300 -0.006 0.000 1.029 450 D CA 1.976 55.938 54.000 -0.063 0.000 0.879 450 D CB -0.317 40.463 40.800 -0.033 0.000 0.906 450 D HN 1.692 nan 8.370 nan 0.000 0.528 451 G N 0.980 109.734 108.800 -0.077 0.000 2.730 451 G HA2 -0.034 3.933 3.960 0.012 0.000 0.686 451 G HA3 -0.034 3.933 3.960 0.012 0.000 0.686 451 G C -0.586 174.323 174.900 0.015 0.000 1.343 451 G CA -0.314 44.686 45.100 -0.167 0.000 0.826 451 G HN 0.617 nan 8.290 nan 0.000 0.582 452 H N -3.055 115.769 119.070 -0.410 0.000 2.935 452 H HA 0.631 5.194 4.556 0.011 0.000 0.297 452 H C -1.594 173.596 175.328 -0.231 0.000 1.423 452 H CA -1.486 54.497 56.048 -0.109 0.000 1.161 452 H CB 0.464 30.225 29.762 -0.002 0.000 1.841 452 H HN 0.823 nan 8.280 nan 0.000 0.506 453 W N 1.922 123.149 121.300 -0.121 0.000 2.573 453 W HA 0.569 5.241 4.660 0.020 0.000 0.326 453 W C -0.724 175.647 176.519 -0.247 0.000 1.049 453 W CA -0.724 56.503 57.345 -0.196 0.000 1.220 453 W CB 2.245 31.628 29.460 -0.128 0.000 1.373 453 W HN 0.638 nan 8.180 nan 0.000 0.507 454 V N -0.823 119.065 119.914 -0.043 0.000 2.914 454 V HA 0.551 4.678 4.120 0.012 0.000 0.314 454 V C -0.543 175.518 176.094 -0.055 0.000 1.084 454 V CA -1.498 60.749 62.300 -0.089 0.000 0.963 454 V CB 1.276 33.087 31.823 -0.020 0.000 1.025 454 V HN 0.599 nan 8.190 nan 0.000 0.432 455 H N 2.259 121.382 119.070 0.087 0.000 2.764 455 H HA 0.530 5.092 4.556 0.010 0.000 0.341 455 H C 1.385 176.778 175.328 0.108 0.000 1.072 455 H CA 0.287 56.391 56.048 0.094 0.000 1.444 455 H CB 1.820 31.647 29.762 0.109 0.000 1.458 455 H HN 1.004 nan 8.280 nan 0.000 0.572 456 A N 3.057 126.015 122.820 0.231 0.000 1.908 456 A HA -0.263 4.064 4.320 0.012 0.000 0.218 456 A C 2.146 179.910 177.584 0.299 0.000 1.181 456 A CA 1.679 53.812 52.037 0.161 0.000 0.627 456 A CB -0.422 18.559 19.000 -0.032 0.000 0.818 456 A HN 0.875 nan 8.150 nan 0.000 0.445 457 Q N -1.163 118.871 119.800 0.390 0.000 2.124 457 Q HA -0.187 4.160 4.340 0.012 0.000 0.202 457 Q C 2.120 178.179 176.000 0.098 0.000 0.977 457 Q CA 1.670 57.577 55.803 0.173 0.000 0.850 457 Q CB -0.345 28.397 28.738 0.007 0.000 0.901 457 Q HN 0.773 nan 8.270 nan 0.000 0.429 458 C N 0.082 119.484 119.300 0.170 0.000 2.437 458 C HA -0.013 4.454 4.460 0.012 0.000 0.283 458 C C 1.994 177.053 174.990 0.115 0.000 1.424 458 C CA 0.285 59.386 59.018 0.139 0.000 1.782 458 C CB -0.519 27.340 27.740 0.199 0.000 1.833 458 C HN 0.509 nan 8.230 nan 0.000 0.532 459 M N -0.086 119.596 119.600 0.136 0.000 2.428 459 M HA 0.109 4.596 4.480 0.012 0.000 0.239 459 M C 0.166 176.543 176.300 0.127 0.000 1.121 459 M CA 0.696 56.078 55.300 0.138 0.000 1.019 459 M CB -0.906 31.806 32.600 0.186 0.000 1.485 459 M HN 0.260 nan 8.290 nan 0.000 0.484 460 D N 1.830 122.296 120.400 0.110 0.000 2.723 460 D HA -0.160 4.487 4.640 0.012 0.000 0.236 460 D C -0.543 175.849 176.300 0.153 0.000 1.138 460 D CA 0.525 54.583 54.000 0.097 0.000 0.676 460 D CB -1.357 39.485 40.800 0.069 0.000 1.069 460 D HN 0.347 nan 8.370 nan 0.000 0.430 461 L N 0.946 122.300 121.223 0.217 0.000 2.265 461 L HA 0.152 4.499 4.340 0.012 0.000 0.288 461 L C 1.350 178.439 176.870 0.366 0.000 1.058 461 L CA -0.415 54.569 54.840 0.240 0.000 0.809 461 L CB 0.934 43.098 42.059 0.174 0.000 1.179 461 L HN -0.139 nan 8.230 nan 0.000 0.429 462 E N 2.352 122.717 120.200 0.275 0.000 2.418 462 E HA -0.108 4.249 4.350 0.012 0.000 0.261 462 E C 0.765 177.576 176.600 0.352 0.000 1.070 462 E CA 0.096 56.669 56.400 0.289 0.000 0.931 462 E CB 0.945 30.745 29.700 0.167 0.000 0.954 462 E HN 0.597 nan 8.360 nan 0.000 0.439 463 E N 2.666 123.086 120.200 0.366 0.000 2.085 463 E HA -0.258 4.099 4.350 0.012 0.000 0.194 463 E C 1.890 178.588 176.600 0.163 0.000 0.994 463 E CA 1.736 58.345 56.400 0.350 0.000 0.801 463 E CB 0.046 29.906 29.700 0.266 0.000 0.743 463 E HN 0.477 nan 8.360 nan 0.000 0.453 464 R N -0.326 120.247 120.500 0.122 0.000 2.120 464 R HA -0.061 4.286 4.340 0.012 0.000 0.234 464 R C 2.077 178.436 176.300 0.098 0.000 1.123 464 R CA 1.740 57.892 56.100 0.086 0.000 0.975 464 R CB -0.664 29.669 30.300 0.054 0.000 0.866 464 R HN 0.036 nan 8.270 nan 0.000 0.446 465 T N 1.684 116.301 114.554 0.106 0.000 2.812 465 T HA -0.045 4.312 4.350 0.012 0.000 0.264 465 T C 1.687 176.449 174.700 0.103 0.000 1.042 465 T CA 1.024 63.192 62.100 0.113 0.000 1.140 465 T CB -0.162 68.775 68.868 0.114 0.000 0.870 465 T HN 0.122 nan 8.240 nan 0.000 0.445 466 L N 1.560 122.815 121.223 0.052 0.000 1.994 466 L HA -0.030 4.317 4.340 0.012 0.000 0.208 466 L C 2.057 178.907 176.870 -0.034 0.000 1.071 466 L CA 1.616 56.423 54.840 -0.055 0.000 0.745 466 L CB -0.829 41.108 42.059 -0.203 0.000 0.892 466 L HN 0.134 nan 8.230 nan 0.000 0.431 467 I N -0.498 120.077 120.570 0.007 0.000 2.208 467 I HA -0.317 3.860 4.170 0.012 0.000 0.245 467 I C 2.575 178.724 176.117 0.053 0.000 1.097 467 I CA 1.758 63.072 61.300 0.022 0.000 1.363 467 I CB -1.677 36.351 38.000 0.046 0.000 1.051 467 I HN 0.486 nan 8.210 nan 0.000 0.413 468 H N 1.314 120.384 119.070 0.000 0.000 2.290 468 H HA -0.143 4.421 4.556 0.012 0.000 0.298 468 H C 2.280 177.611 175.328 0.004 0.000 1.087 468 H CA 1.879 57.933 56.048 0.010 0.000 1.291 468 H CB -0.338 29.438 29.762 0.023 0.000 1.369 468 H HN 0.177 nan 8.280 nan 0.000 0.492 469 L N -0.099 121.132 121.223 0.014 0.000 1.990 469 L HA -0.247 4.100 4.340 0.012 0.000 0.213 469 L C 2.803 179.619 176.870 -0.090 0.000 1.072 469 L CA 1.794 56.600 54.840 -0.056 0.000 0.755 469 L CB -0.792 41.239 42.059 -0.047 0.000 0.889 469 L HN 0.486 nan 8.230 nan 0.000 0.432 470 S N -0.846 114.810 115.700 -0.073 0.000 2.440 470 S HA -0.214 4.264 4.470 0.012 0.000 0.238 470 S C 1.581 176.148 174.600 -0.056 0.000 1.010 470 S CA 1.449 59.614 58.200 -0.058 0.000 0.972 470 S CB -0.306 62.867 63.200 -0.044 0.000 0.774 470 S HN 0.539 nan 8.310 nan 0.000 0.501 471 E N 0.757 120.909 120.200 -0.080 0.000 2.452 471 E HA 0.242 4.599 4.350 0.012 0.000 0.197 471 E C 1.110 177.649 176.600 -0.101 0.000 1.022 471 E CA 0.092 56.447 56.400 -0.073 0.000 0.890 471 E CB 0.295 29.957 29.700 -0.063 0.000 0.918 471 E HN 0.642 nan 8.360 nan 0.000 0.496 472 G N 0.667 109.377 108.800 -0.149 0.000 2.528 472 G HA2 0.143 4.111 3.960 0.012 0.000 0.289 472 G HA3 0.143 4.111 3.960 0.012 0.000 0.289 472 G C 0.646 175.503 174.900 -0.072 0.000 1.192 472 G CA -0.119 44.897 45.100 -0.140 0.000 0.921 472 G HN 0.135 nan 8.290 nan 0.000 0.512 473 S N -1.175 114.494 115.700 -0.051 0.000 2.523 473 S HA 0.107 4.584 4.470 0.012 0.000 0.217 473 S C 0.613 175.208 174.600 -0.008 0.000 0.996 473 S CA -0.483 57.701 58.200 -0.026 0.000 0.921 473 S CB -0.302 62.888 63.200 -0.018 0.000 0.829 473 S HN 0.591 nan 8.310 nan 0.000 0.495 474 N N 1.836 120.535 118.700 -0.001 0.000 2.416 474 N HA 0.127 4.874 4.740 0.012 0.000 0.246 474 N C -0.345 175.190 175.510 0.041 0.000 1.260 474 N CA 0.154 53.223 53.050 0.032 0.000 0.897 474 N CB 0.451 38.970 38.487 0.053 0.000 1.110 474 N HN 0.291 nan 8.380 nan 0.000 0.439 475 K N 0.965 121.399 120.400 0.056 0.000 2.107 475 K HA 0.187 4.515 4.320 0.012 0.000 0.251 475 K C -1.056 175.572 176.600 0.046 0.000 1.012 475 K CA -0.220 56.074 56.287 0.012 0.000 0.920 475 K CB 0.740 33.231 32.500 -0.016 0.000 1.033 475 K HN 0.468 nan 8.250 nan 0.000 0.478 476 Y N 0.943 121.099 120.300 -0.239 0.000 2.442 476 Y HA 0.321 4.878 4.550 0.012 0.000 0.344 476 Y C -1.742 173.912 175.900 -0.409 0.000 0.976 476 Y CA -0.874 57.114 58.100 -0.188 0.000 1.040 476 Y CB 1.106 39.477 38.460 -0.148 0.000 1.228 476 Y HN 0.426 nan 8.280 nan 0.000 0.451 477 Y N 5.247 125.079 120.300 -0.779 0.000 2.328 477 Y HA 0.426 4.984 4.550 0.013 0.000 0.336 477 Y C 0.538 175.901 175.900 -0.895 0.000 0.960 477 Y CA -1.135 56.621 58.100 -0.573 0.000 1.134 477 Y CB 0.893 39.192 38.460 -0.268 0.000 1.166 477 Y HN 0.960 nan 8.280 nan 0.000 0.464 478 C N 1.113 120.170 119.300 -0.406 0.000 2.758 478 C HA 0.078 4.545 4.460 0.012 0.000 0.371 478 C C 1.701 176.610 174.990 -0.135 0.000 1.342 478 C CA -0.351 58.548 59.018 -0.199 0.000 2.257 478 C CB 0.038 27.797 27.740 0.032 0.000 2.621 478 C HN 1.040 nan 8.230 nan 0.000 0.730 479 N N 0.038 118.708 118.700 -0.051 0.000 2.205 479 N HA -0.188 4.559 4.740 0.012 0.000 0.186 479 N C 1.801 177.245 175.510 -0.110 0.000 1.015 479 N CA 1.648 54.667 53.050 -0.052 0.000 0.862 479 N CB -0.183 38.302 38.487 -0.003 0.000 0.986 479 N HN 0.872 nan 8.380 nan 0.000 0.429 480 E N -0.035 120.046 120.200 -0.198 0.000 2.299 480 E HA -0.091 4.267 4.350 0.012 0.000 0.193 480 E C 0.847 177.189 176.600 -0.430 0.000 0.998 480 E CA 0.794 56.986 56.400 -0.347 0.000 0.851 480 E CB 0.235 29.634 29.700 -0.503 0.000 0.795 480 E HN 0.579 nan 8.360 nan 0.000 0.492 481 H N -1.865 117.120 119.070 -0.142 0.000 3.058 481 H HA 0.110 4.673 4.556 0.011 0.000 0.258 481 H C 1.744 176.982 175.328 -0.151 0.000 1.015 481 H CA 0.200 56.097 56.048 -0.252 0.000 1.210 481 H CB 0.946 30.468 29.762 -0.401 0.000 1.481 481 H HN -0.020 nan 8.280 nan 0.000 0.492 482 V N 1.119 121.028 119.914 -0.007 0.000 2.568 482 V HA -0.243 3.884 4.120 0.012 0.000 0.253 482 V C 1.389 177.415 176.094 -0.113 0.000 1.072 482 V CA 1.957 64.213 62.300 -0.073 0.000 1.084 482 V CB -0.175 31.597 31.823 -0.085 0.000 0.676 482 V HN 0.513 nan 8.190 nan 0.000 0.469 483 Q N -0.482 119.270 119.800 -0.081 0.000 2.365 483 Q HA 0.280 4.627 4.340 0.012 0.000 0.203 483 Q C 0.086 176.046 176.000 -0.067 0.000 0.929 483 Q CA -0.019 55.740 55.803 -0.073 0.000 0.948 483 Q CB 0.314 29.018 28.738 -0.056 0.000 1.043 483 Q HN 0.579 nan 8.270 nan 0.000 0.505 484 I N 1.174 121.703 120.570 -0.069 0.000 2.342 484 I HA 0.227 4.404 4.170 0.012 0.000 0.291 484 I C 0.280 176.361 176.117 -0.060 0.000 1.010 484 I CA -0.829 60.445 61.300 -0.043 0.000 1.308 484 I CB 1.249 39.241 38.000 -0.013 0.000 1.400 484 I HN -0.007 nan 8.210 nan 0.000 0.488 485 A N 7.841 130.633 122.820 -0.046 0.000 2.531 485 A HA 0.316 4.643 4.320 0.012 0.000 0.236 485 A C 0.094 177.646 177.584 -0.054 0.000 1.062 485 A CA 0.108 52.112 52.037 -0.056 0.000 0.760 485 A CB 0.153 19.130 19.000 -0.038 0.000 0.995 485 A HN 0.759 nan 8.150 nan 0.000 0.501 486 R N 0.903 121.356 120.500 -0.079 0.000 2.599 486 R HA 0.692 5.039 4.340 0.012 0.000 0.295 486 R C -0.347 175.924 176.300 -0.049 0.000 0.963 486 R CA -0.200 55.858 56.100 -0.071 0.000 0.883 486 R CB 2.256 32.477 30.300 -0.131 0.000 1.171 486 R HN 0.900 nan 8.270 nan 0.000 0.450 487 A N 0.000 122.801 122.820 -0.032 0.000 2.254 487 A HA 0.000 4.327 4.320 0.012 0.000 0.244 487 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 487 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 487 A HN 0.000 nan 8.150 nan 0.000 0.486