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 3jqu_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSAPIAKVTG PSTGAVGRNI EFSGKDSKDE DGKIVSYDWD FGDGATSRGK DATA SEQUENCE NSVHAYKKAG TYNVTLKVTD DKGATATESF TIEIKNE 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 -1 G C 0.000 174.891 174.900 -0.016 0.000 0.946 -1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 0 S N -1.108 114.582 115.700 -0.018 0.000 2.527 0 S HA 0.488 4.968 4.470 0.016 0.000 0.222 0 S C 1.177 175.761 174.600 -0.028 0.000 0.985 0 S CA 1.100 59.287 58.200 -0.021 0.000 0.921 0 S CB 0.096 63.284 63.200 -0.020 0.000 0.772 0 S HN 1.741 nan 8.310 nan 0.000 0.529 1 A N 3.207 126.010 122.820 -0.029 0.000 2.304 1 A HA 0.713 5.043 4.320 0.016 0.000 0.301 1 A C -2.210 175.350 177.584 -0.040 0.000 1.132 1 A CA -2.008 50.006 52.037 -0.038 0.000 0.819 1 A CB 0.267 19.245 19.000 -0.037 0.000 1.094 1 A HN 0.315 nan 8.150 nan 0.000 0.492 2 P HA 0.256 nan 4.420 nan 0.000 0.274 2 P C -0.751 176.522 177.300 -0.046 0.000 1.260 2 P CA -0.103 62.964 63.100 -0.055 0.000 0.793 2 P CB 0.519 32.167 31.700 -0.086 0.000 1.048 3 I N -0.009 120.540 120.570 -0.035 0.000 2.382 3 I HA 0.331 4.510 4.170 0.016 0.000 0.286 3 I C 0.498 176.603 176.117 -0.020 0.000 1.002 3 I CA -1.040 60.248 61.300 -0.021 0.000 1.135 3 I CB 0.573 38.572 38.000 -0.002 0.000 1.288 3 I HN 0.339 nan 8.210 nan 0.000 0.448 4 A N 7.933 130.734 122.820 -0.031 0.000 2.363 4 A HA 0.593 4.922 4.320 0.016 0.000 0.270 4 A C 0.032 177.628 177.584 0.020 0.000 1.121 4 A CA -0.402 51.616 52.037 -0.031 0.000 0.800 4 A CB 0.607 19.559 19.000 -0.080 0.000 1.052 4 A HN 0.678 nan 8.150 nan 0.000 0.493 5 K N 1.589 122.024 120.400 0.059 0.000 2.427 5 K HA 0.549 4.878 4.320 0.016 0.000 0.252 5 K C -1.645 175.055 176.600 0.166 0.000 0.931 5 K CA -0.659 55.695 56.287 0.112 0.000 0.793 5 K CB 2.483 35.053 32.500 0.116 0.000 1.211 5 K HN 0.399 nan 8.250 nan 0.000 0.426 6 V N 2.252 122.309 119.914 0.239 0.000 2.384 6 V HA 0.317 4.447 4.120 0.016 0.000 0.287 6 V C -0.343 175.976 176.094 0.375 0.000 1.020 6 V CA -0.594 61.914 62.300 0.348 0.000 0.850 6 V CB 1.747 33.810 31.823 0.400 0.000 0.987 6 V HN 0.743 nan 8.190 nan 0.000 0.436 7 T N 3.934 118.659 114.554 0.284 0.000 2.779 7 T HA 0.807 5.166 4.350 0.016 0.000 0.280 7 T C 0.312 175.019 174.700 0.013 0.000 0.987 7 T CA -0.173 62.044 62.100 0.196 0.000 0.966 7 T CB 1.526 70.484 68.868 0.151 0.000 0.933 7 T HN 1.096 nan 8.240 nan 0.000 0.442 8 G N 3.275 112.008 108.800 -0.113 0.000 2.548 8 G HA2 0.703 4.673 3.960 0.016 0.000 0.301 8 G HA3 0.703 4.673 3.960 0.016 0.000 0.301 8 G C -3.235 171.635 174.900 -0.049 0.000 1.349 8 G CA -0.975 43.892 45.100 -0.388 0.000 0.792 8 G HN 0.516 nan 8.290 nan 0.000 0.481 9 P HA 0.263 nan 4.420 nan 0.000 0.288 9 P C 0.797 178.321 177.300 0.373 0.000 1.267 9 P CA -0.230 62.942 63.100 0.119 0.000 0.815 9 P CB 1.930 33.611 31.700 -0.032 0.000 0.989 10 S N 0.812 116.698 115.700 0.311 0.000 2.481 10 S HA 0.011 4.491 4.470 0.016 0.000 0.231 10 S C 0.892 175.604 174.600 0.187 0.000 0.996 10 S CA 0.740 59.090 58.200 0.250 0.000 0.942 10 S CB -0.956 62.304 63.200 0.100 0.000 0.768 10 S HN 0.739 nan 8.310 nan 0.000 0.520 11 T N -2.789 111.849 114.554 0.140 0.000 2.883 11 T HA 0.792 5.152 4.350 0.016 0.000 0.296 11 T C -0.248 174.497 174.700 0.074 0.000 1.117 11 T CA -0.326 61.832 62.100 0.096 0.000 1.006 11 T CB 1.705 70.608 68.868 0.057 0.000 1.191 11 T HN 0.561 nan 8.240 nan 0.000 0.508 12 G N -0.582 108.256 108.800 0.063 0.000 2.606 12 G HA2 0.768 4.737 3.960 0.016 0.000 0.300 12 G HA3 0.768 4.737 3.960 0.016 0.000 0.300 12 G C -1.697 173.229 174.900 0.045 0.000 1.360 12 G CA -0.469 44.658 45.100 0.045 0.000 0.783 12 G HN 1.170 nan 8.290 nan 0.000 0.484 13 A N -0.599 122.243 122.820 0.037 0.000 2.374 13 A HA 0.761 5.090 4.320 0.016 0.000 0.317 13 A C 0.046 177.657 177.584 0.046 0.000 1.094 13 A CA -0.538 51.519 52.037 0.034 0.000 0.765 13 A CB 1.614 20.622 19.000 0.013 0.000 1.268 13 A HN 1.468 nan 8.150 nan 0.000 0.438 14 V N 1.745 121.690 119.914 0.052 0.000 2.681 14 V HA 0.304 4.433 4.120 0.016 0.000 0.306 14 V C 1.688 177.790 176.094 0.014 0.000 1.077 14 V CA 2.216 64.549 62.300 0.055 0.000 1.224 14 V CB 0.148 32.003 31.823 0.053 0.000 0.879 14 V HN 2.118 nan 8.190 nan 0.000 0.494 15 G N 4.136 112.929 108.800 -0.012 0.000 2.184 15 G HA2 -0.224 3.746 3.960 0.016 0.000 0.264 15 G HA3 -0.224 3.746 3.960 0.016 0.000 0.264 15 G C 0.292 175.146 174.900 -0.077 0.000 0.975 15 G CA 0.002 45.068 45.100 -0.056 0.000 0.642 15 G HN 0.572 nan 8.290 nan 0.000 0.536 16 R N 0.493 120.956 120.500 -0.061 0.000 2.428 16 R HA 0.352 4.701 4.340 0.016 0.000 0.294 16 R C -0.125 176.104 176.300 -0.119 0.000 1.000 16 R CA -0.940 55.114 56.100 -0.076 0.000 0.960 16 R CB 0.385 30.656 30.300 -0.049 0.000 1.076 16 R HN 0.188 nan 8.270 nan 0.000 0.475 17 N N 2.583 121.200 118.700 -0.139 0.000 2.452 17 N HA 0.109 4.859 4.740 0.016 0.000 0.266 17 N C -0.156 175.243 175.510 -0.185 0.000 1.175 17 N CA 0.199 53.139 53.050 -0.183 0.000 0.945 17 N CB 0.740 39.129 38.487 -0.163 0.000 1.063 17 N HN 0.306 nan 8.380 nan 0.000 0.472 18 I N 1.727 122.162 120.570 -0.225 0.000 2.354 18 I HA 0.239 4.418 4.170 0.016 0.000 0.292 18 I C 0.630 176.474 176.117 -0.455 0.000 0.989 18 I CA -0.516 60.597 61.300 -0.311 0.000 1.188 18 I CB 1.050 38.910 38.000 -0.234 0.000 1.342 18 I HN 0.260 nan 8.210 nan 0.000 0.457 19 E N 5.663 125.562 120.200 -0.502 0.000 2.227 19 E HA 0.522 4.882 4.350 0.016 0.000 0.282 19 E C -1.343 174.837 176.600 -0.701 0.000 1.015 19 E CA -0.260 55.871 56.400 -0.449 0.000 0.823 19 E CB 1.383 30.915 29.700 -0.280 0.000 1.081 19 E HN 0.283 nan 8.360 nan 0.000 0.396 20 F N 0.787 120.538 119.950 -0.332 0.000 2.561 20 F HA 0.437 4.970 4.527 0.011 0.000 0.321 20 F C 0.340 175.952 175.800 -0.314 0.000 1.065 20 F CA -0.760 57.003 58.000 -0.395 0.000 0.934 20 F CB 2.263 40.863 39.000 -0.666 0.000 1.215 20 F HN 0.249 nan 8.300 nan 0.000 0.471 21 S N 0.049 115.840 115.700 0.153 0.000 2.541 21 S HA 0.624 5.104 4.470 0.016 0.000 0.280 21 S C 0.213 175.080 174.600 0.446 0.000 1.112 21 S CA -0.235 58.105 58.200 0.235 0.000 0.925 21 S CB 1.524 64.782 63.200 0.097 0.000 1.067 21 S HN 0.888 nan 8.310 nan 0.000 0.479 22 G N 2.874 111.920 108.800 0.411 0.000 3.393 22 G HA2 0.104 4.074 3.960 0.016 0.000 0.255 22 G HA3 0.104 4.074 3.960 0.016 0.000 0.255 22 G C 1.094 176.119 174.900 0.209 0.000 1.097 22 G CA -0.101 45.179 45.100 0.300 0.000 0.780 22 G HN 0.795 nan 8.290 nan 0.000 0.540 23 K N 0.285 120.757 120.400 0.119 0.000 2.160 23 K HA -0.108 4.221 4.320 0.016 0.000 0.206 23 K C 0.693 177.367 176.600 0.124 0.000 1.047 23 K CA 1.462 57.803 56.287 0.090 0.000 0.930 23 K CB -0.019 32.512 32.500 0.053 0.000 0.720 23 K HN 0.044 nan 8.250 nan 0.000 0.450 24 D N 1.269 121.746 120.400 0.128 0.000 2.328 24 D HA 0.081 4.731 4.640 0.016 0.000 0.221 24 D C -0.250 176.114 176.300 0.106 0.000 1.072 24 D CA 0.121 54.185 54.000 0.107 0.000 0.850 24 D CB 0.414 41.272 40.800 0.097 0.000 0.922 24 D HN 0.141 nan 8.370 nan 0.000 0.516 25 S N 1.211 116.992 115.700 0.134 0.000 2.568 25 S HA 0.162 4.641 4.470 0.016 0.000 0.282 25 S C 0.647 175.289 174.600 0.071 0.000 1.338 25 S CA 0.049 58.308 58.200 0.097 0.000 1.045 25 S CB 1.030 64.298 63.200 0.113 0.000 0.873 25 S HN 0.297 nan 8.310 nan 0.000 0.516 26 K N 0.304 120.723 120.400 0.031 0.000 2.430 26 K HA 0.758 5.088 4.320 0.016 0.000 0.268 26 K C -1.979 174.617 176.600 -0.006 0.000 1.043 26 K CA -0.970 55.329 56.287 0.020 0.000 0.899 26 K CB 1.538 34.053 32.500 0.025 0.000 1.472 26 K HN 0.403 nan 8.250 nan 0.000 0.451 27 D N -0.340 120.056 120.400 -0.007 0.000 2.931 27 D HA 0.152 4.801 4.640 0.016 0.000 0.215 27 D C -0.418 175.876 176.300 -0.010 0.000 1.297 27 D CA -0.362 53.627 54.000 -0.018 0.000 0.892 27 D CB 2.144 42.925 40.800 -0.032 0.000 1.642 27 D HN 0.645 nan 8.370 nan 0.000 0.560 28 E N 1.271 121.464 120.200 -0.011 0.000 2.216 28 E HA -0.049 4.311 4.350 0.016 0.000 0.192 28 E C -0.198 176.397 176.600 -0.008 0.000 0.988 28 E CA 0.602 56.998 56.400 -0.007 0.000 0.834 28 E CB 0.434 30.130 29.700 -0.006 0.000 0.772 28 E HN 0.253 nan 8.360 nan 0.000 0.479 29 D N -0.332 120.060 120.400 -0.013 0.000 2.513 29 D HA 0.328 4.977 4.640 0.016 0.000 0.295 29 D C -0.443 175.846 176.300 -0.018 0.000 1.202 29 D CA 0.011 54.003 54.000 -0.013 0.000 0.849 29 D CB 0.314 41.106 40.800 -0.014 0.000 1.116 29 D HN 0.177 nan 8.370 nan 0.000 0.502 30 G N 1.234 110.024 108.800 -0.016 0.000 2.357 30 G HA2 0.146 4.116 3.960 0.016 0.000 0.289 30 G HA3 0.146 4.116 3.960 0.016 0.000 0.289 30 G C -1.476 173.412 174.900 -0.020 0.000 1.302 30 G CA -1.047 44.041 45.100 -0.020 0.000 0.936 30 G HN 0.186 nan 8.290 nan 0.000 0.513 31 K N -0.315 120.071 120.400 -0.025 0.000 2.378 31 K HA 0.598 4.927 4.320 0.016 0.000 0.252 31 K C -0.272 176.299 176.600 -0.049 0.000 0.931 31 K CA -0.838 55.435 56.287 -0.022 0.000 0.794 31 K CB 2.676 35.172 32.500 -0.007 0.000 1.181 31 K HN 0.430 nan 8.250 nan 0.000 0.425 32 I N 2.922 123.453 120.570 -0.066 0.000 2.556 32 I HA -0.068 4.111 4.170 0.016 0.000 0.284 32 I C 1.349 177.388 176.117 -0.130 0.000 1.114 32 I CA 0.015 61.222 61.300 -0.155 0.000 1.418 32 I CB 0.830 38.684 38.000 -0.243 0.000 1.394 32 I HN 0.527 nan 8.210 nan 0.000 0.552 33 V N 1.062 120.879 119.914 -0.162 0.000 3.612 33 V HA 0.343 4.472 4.120 0.016 0.000 0.268 33 V C 0.527 176.571 176.094 -0.083 0.000 1.365 33 V CA 0.251 62.503 62.300 -0.080 0.000 1.044 33 V CB 0.394 32.186 31.823 -0.051 0.000 0.820 33 V HN 0.632 nan 8.190 nan 0.000 0.444 34 S N -0.692 114.869 115.700 -0.232 0.000 2.556 34 S HA 0.831 5.311 4.470 0.016 0.000 0.271 34 S C -1.812 172.555 174.600 -0.387 0.000 1.135 34 S CA -0.364 57.747 58.200 -0.149 0.000 0.858 34 S CB 1.996 65.146 63.200 -0.084 0.000 1.114 34 S HN 0.322 nan 8.310 nan 0.000 0.468 35 Y N 0.376 120.627 120.300 -0.080 0.000 2.354 35 Y HA 0.443 5.001 4.550 0.013 0.000 0.330 35 Y C -0.589 175.175 175.900 -0.227 0.000 1.011 35 Y CA -0.739 57.246 58.100 -0.191 0.000 1.099 35 Y CB 1.573 39.970 38.460 -0.105 0.000 1.179 35 Y HN 0.525 nan 8.280 nan 0.000 0.442 36 D N 2.855 123.101 120.400 -0.257 0.000 2.502 36 D HA 0.217 4.866 4.640 0.016 0.000 0.249 36 D C -1.290 174.754 176.300 -0.428 0.000 1.092 36 D CA -0.314 53.554 54.000 -0.220 0.000 0.839 36 D CB 1.591 42.301 40.800 -0.151 0.000 1.264 36 D HN 0.490 nan 8.370 nan 0.000 0.511 37 W N 1.242 122.408 121.300 -0.223 0.000 2.551 37 W HA 0.298 4.964 4.660 0.011 0.000 0.330 37 W C 0.247 176.394 176.519 -0.619 0.000 1.063 37 W CA -0.620 56.444 57.345 -0.469 0.000 1.222 37 W CB 1.596 30.651 29.460 -0.674 0.000 1.349 37 W HN 0.097 nan 8.180 nan 0.000 0.536 38 D N 2.192 122.357 120.400 -0.392 0.000 2.696 38 D HA 0.192 4.841 4.640 0.016 0.000 0.251 38 D C -0.386 175.670 176.300 -0.408 0.000 1.188 38 D CA -0.467 53.306 54.000 -0.377 0.000 0.876 38 D CB 1.145 41.846 40.800 -0.165 0.000 1.334 38 D HN 0.210 nan 8.370 nan 0.000 0.540 39 F N 1.547 121.422 119.950 -0.125 0.000 2.797 39 F HA 0.237 4.772 4.527 0.014 0.000 0.302 39 F C 2.176 178.026 175.800 0.083 0.000 1.130 39 F CA 0.487 58.390 58.000 -0.162 0.000 1.387 39 F CB 0.308 38.927 39.000 -0.636 0.000 1.107 39 F HN 0.700 nan 8.300 nan 0.000 0.577 40 G N 0.478 109.400 108.800 0.204 0.000 2.195 40 G HA2 -0.304 3.665 3.960 0.016 0.000 0.246 40 G HA3 -0.304 3.665 3.960 0.016 0.000 0.246 40 G C 0.587 175.709 174.900 0.370 0.000 0.984 40 G CA 0.505 45.782 45.100 0.295 0.000 0.633 40 G HN 0.426 nan 8.290 nan 0.000 0.525 41 D N -0.384 120.200 120.400 0.307 0.000 2.462 41 D HA 0.452 5.102 4.640 0.016 0.000 0.221 41 D C 1.646 178.049 176.300 0.172 0.000 1.173 41 D CA 0.558 54.733 54.000 0.293 0.000 0.831 41 D CB -0.253 40.714 40.800 0.278 0.000 1.001 41 D HN 1.548 nan 8.370 nan 0.000 0.499 42 G N -0.084 108.789 108.800 0.121 0.000 2.279 42 G HA2 -0.163 3.807 3.960 0.016 0.000 0.223 42 G HA3 -0.163 3.807 3.960 0.016 0.000 0.223 42 G C 0.576 175.503 174.900 0.046 0.000 1.015 42 G CA 0.006 45.151 45.100 0.076 0.000 0.621 42 G HN 0.826 nan 8.290 nan 0.000 0.506 43 A N 0.520 123.362 122.820 0.036 0.000 2.351 43 A HA 0.801 5.131 4.320 0.016 0.000 0.257 43 A C 0.696 178.289 177.584 0.014 0.000 1.087 43 A CA 1.392 53.451 52.037 0.036 0.000 0.798 43 A CB 0.525 19.509 19.000 -0.027 0.000 1.033 43 A HN 1.922 nan 8.150 nan 0.000 0.488 44 T N -1.601 112.975 114.554 0.037 0.000 2.883 44 T HA 0.803 5.162 4.350 0.016 0.000 0.296 44 T C -0.236 174.514 174.700 0.084 0.000 1.117 44 T CA -0.071 61.986 62.100 -0.071 0.000 1.006 44 T CB 1.645 70.483 68.868 -0.049 0.000 1.191 44 T HN 1.373 nan 8.240 nan 0.000 0.508 45 S N -0.543 115.189 115.700 0.052 0.000 2.757 45 S HA 0.756 5.235 4.470 0.016 0.000 0.285 45 S C -1.762 172.989 174.600 0.252 0.000 1.196 45 S CA -0.968 57.344 58.200 0.187 0.000 0.856 45 S CB 1.355 64.732 63.200 0.294 0.000 1.212 45 S HN 0.942 nan 8.310 nan 0.000 0.516 46 R N -0.194 120.479 120.500 0.287 0.000 2.799 46 R HA 0.726 5.075 4.340 0.016 0.000 0.270 46 R C -0.540 175.964 176.300 0.340 0.000 1.010 46 R CA -0.497 55.794 56.100 0.318 0.000 0.916 46 R CB 1.572 31.973 30.300 0.168 0.000 1.228 46 R HN 1.287 nan 8.270 nan 0.000 0.469 47 G N 0.930 109.945 108.800 0.357 0.000 2.539 47 G HA2 -0.169 3.800 3.960 0.016 0.000 0.686 47 G HA3 -0.169 3.800 3.960 0.016 0.000 0.686 47 G C -0.023 174.957 174.900 0.132 0.000 1.258 47 G CA -0.155 45.084 45.100 0.232 0.000 0.846 47 G HN 0.630 nan 8.290 nan 0.000 0.647 48 K N -0.208 120.000 120.400 -0.321 0.000 2.103 48 K HA -0.102 4.227 4.320 0.016 0.000 0.207 48 K C 0.843 177.367 176.600 -0.126 0.000 1.048 48 K CA 1.800 57.602 56.287 -0.808 0.000 0.930 48 K CB -0.161 31.954 32.500 -0.641 0.000 0.716 48 K HN 0.536 nan 8.250 nan 0.000 0.444 49 N N -0.425 118.263 118.700 -0.021 0.000 2.319 49 N HA 0.186 4.935 4.740 0.016 0.000 0.305 49 N C -1.467 173.983 175.510 -0.100 0.000 1.103 49 N CA -0.662 52.372 53.050 -0.026 0.000 0.815 49 N CB 2.106 40.558 38.487 -0.058 0.000 1.288 49 N HN 0.141 nan 8.380 nan 0.000 0.493 50 S N -0.368 115.143 115.700 -0.314 0.000 2.638 50 S HA 0.806 5.286 4.470 0.016 0.000 0.274 50 S C -1.452 173.022 174.600 -0.211 0.000 1.157 50 S CA -0.691 57.316 58.200 -0.322 0.000 0.826 50 S CB 1.377 64.145 63.200 -0.719 0.000 1.139 50 S HN 0.208 nan 8.310 nan 0.000 0.474 51 V N 1.672 121.495 119.914 -0.152 0.000 2.808 51 V HA 0.717 4.846 4.120 0.016 0.000 0.308 51 V C -1.351 174.540 176.094 -0.339 0.000 1.099 51 V CA -0.423 61.753 62.300 -0.207 0.000 0.920 51 V CB 1.723 33.441 31.823 -0.174 0.000 1.014 51 V HN 1.157 nan 8.190 nan 0.000 0.425 52 H N 1.995 120.706 119.070 -0.599 0.000 2.974 52 H HA 0.811 5.377 4.556 0.015 0.000 0.366 52 H C -0.684 174.293 175.328 -0.585 0.000 1.155 52 H CA 0.249 55.786 56.048 -0.851 0.000 1.186 52 H CB 1.987 30.670 29.762 -1.798 0.000 1.799 52 H HN 0.990 nan 8.280 nan 0.000 0.541 53 A N 3.968 126.140 122.820 -1.080 0.000 2.318 53 A HA 0.531 4.861 4.320 0.016 0.000 0.324 53 A C -1.516 175.484 177.584 -0.973 0.000 1.170 53 A CA -0.520 51.075 52.037 -0.737 0.000 0.810 53 A CB 0.259 19.007 19.000 -0.420 0.000 1.198 53 A HN 0.590 nan 8.150 nan 0.000 0.484 54 Y N 1.401 121.449 120.300 -0.421 0.000 2.308 54 Y HA 0.281 4.840 4.550 0.015 0.000 0.329 54 Y C 1.418 177.227 175.900 -0.151 0.000 1.111 54 Y CA -0.108 57.821 58.100 -0.286 0.000 1.179 54 Y CB 1.714 40.029 38.460 -0.241 0.000 1.201 54 Y HN 0.750 nan 8.280 nan 0.000 0.483 55 K N 1.846 122.283 120.400 0.061 0.000 2.305 55 K HA 0.019 4.349 4.320 0.016 0.000 0.199 55 K C -0.218 176.444 176.600 0.104 0.000 1.047 55 K CA 0.717 57.035 56.287 0.051 0.000 0.976 55 K CB 0.271 32.795 32.500 0.039 0.000 0.765 55 K HN 0.597 nan 8.250 nan 0.000 0.474 56 K N -0.763 119.747 120.400 0.183 0.000 2.512 56 K HA 0.578 4.907 4.320 0.016 0.000 0.263 56 K C -1.180 175.564 176.600 0.239 0.000 0.966 56 K CA -0.989 55.406 56.287 0.180 0.000 0.851 56 K CB 1.800 34.398 32.500 0.163 0.000 1.395 56 K HN -0.159 nan 8.250 nan 0.000 0.440 57 A N 0.688 123.596 122.820 0.148 0.000 2.425 57 A HA 0.664 4.994 4.320 0.016 0.000 0.242 57 A C 0.493 178.116 177.584 0.066 0.000 1.077 57 A CA 0.788 52.894 52.037 0.115 0.000 0.781 57 A CB -0.283 18.750 19.000 0.055 0.000 1.020 57 A HN 1.136 nan 8.150 nan 0.000 0.494 58 G N -1.166 107.618 108.800 -0.026 0.000 2.341 58 G HA2 0.457 4.427 3.960 0.016 0.000 0.293 58 G HA3 0.457 4.427 3.960 0.016 0.000 0.293 58 G C -0.618 174.062 174.900 -0.368 0.000 1.298 58 G CA 0.060 44.999 45.100 -0.268 0.000 0.868 58 G HN 1.222 nan 8.290 nan 0.000 0.540 59 T N -0.208 114.071 114.554 -0.459 0.000 2.795 59 T HA 0.718 5.077 4.350 0.016 0.000 0.282 59 T C -1.326 173.072 174.700 -0.503 0.000 0.980 59 T CA -0.277 61.633 62.100 -0.317 0.000 1.012 59 T CB 0.360 69.136 68.868 -0.154 0.000 0.936 59 T HN 0.443 nan 8.240 nan 0.000 0.457 60 Y N 3.035 123.317 120.300 -0.030 0.000 2.462 60 Y HA 0.422 4.980 4.550 0.014 0.000 0.346 60 Y C 0.490 176.449 175.900 0.099 0.000 0.976 60 Y CA -1.057 57.057 58.100 0.024 0.000 1.044 60 Y CB 1.699 40.133 38.460 -0.045 0.000 1.230 60 Y HN 0.628 nan 8.280 nan 0.000 0.455 61 N N 1.554 120.406 118.700 0.254 0.000 2.426 61 N HA 0.469 5.218 4.740 0.016 0.000 0.257 61 N C -1.444 174.194 175.510 0.213 0.000 1.002 61 N CA -0.517 52.656 53.050 0.205 0.000 0.942 61 N CB 1.405 39.964 38.487 0.121 0.000 1.112 61 N HN 0.209 nan 8.380 nan 0.000 0.499 62 V N 2.248 122.296 119.914 0.222 0.000 2.465 62 V HA 0.308 4.438 4.120 0.016 0.000 0.279 62 V C 0.379 176.520 176.094 0.079 0.000 1.045 62 V CA -0.122 62.237 62.300 0.099 0.000 0.938 62 V CB 1.399 33.157 31.823 -0.109 0.000 0.986 62 V HN 0.624 nan 8.190 nan 0.000 0.467 63 T N 5.897 120.445 114.554 -0.010 0.000 2.856 63 T HA 0.635 4.995 4.350 0.016 0.000 0.283 63 T C -0.891 173.694 174.700 -0.192 0.000 1.008 63 T CA -0.340 61.726 62.100 -0.056 0.000 0.997 63 T CB 1.522 70.352 68.868 -0.063 0.000 0.992 63 T HN 0.437 nan 8.240 nan 0.000 0.454 64 L N 3.097 124.146 121.223 -0.290 0.000 2.333 64 L HA 0.660 5.010 4.340 0.016 0.000 0.280 64 L C -0.552 176.092 176.870 -0.377 0.000 1.004 64 L CA -0.491 53.987 54.840 -0.602 0.000 0.820 64 L CB 1.293 42.869 42.059 -0.805 0.000 1.247 64 L HN 0.492 nan 8.230 nan 0.000 0.416 65 K N 5.102 125.275 120.400 -0.378 0.000 2.307 65 K HA 0.669 4.999 4.320 0.016 0.000 0.263 65 K C -1.196 175.228 176.600 -0.293 0.000 0.973 65 K CA -0.757 55.372 56.287 -0.262 0.000 0.846 65 K CB 1.398 33.779 32.500 -0.198 0.000 1.100 65 K HN 0.606 nan 8.250 nan 0.000 0.438 66 V N 0.684 120.436 119.914 -0.270 0.000 2.547 66 V HA 0.627 4.757 4.120 0.016 0.000 0.299 66 V C -0.544 175.396 176.094 -0.256 0.000 1.040 66 V CA -0.436 61.659 62.300 -0.342 0.000 0.913 66 V CB 1.595 33.196 31.823 -0.370 0.000 0.992 66 V HN 0.713 nan 8.190 nan 0.000 0.449 67 T N 4.047 118.438 114.554 -0.271 0.000 2.841 67 T HA 0.570 4.929 4.350 0.016 0.000 0.283 67 T C -0.732 173.862 174.700 -0.177 0.000 1.000 67 T CA -0.355 61.636 62.100 -0.182 0.000 0.977 67 T CB 1.468 70.251 68.868 -0.141 0.000 0.979 67 T HN 1.099 nan 8.240 nan 0.000 0.446 68 D N 0.423 120.748 120.400 -0.126 0.000 2.549 68 D HA 0.246 4.896 4.640 0.016 0.000 0.270 68 D C 0.544 176.800 176.300 -0.072 0.000 1.181 68 D CA -0.799 53.139 54.000 -0.102 0.000 1.070 68 D CB 0.498 41.248 40.800 -0.084 0.000 1.154 68 D HN 0.438 nan 8.370 nan 0.000 0.602 69 D N -1.693 118.675 120.400 -0.054 0.000 2.352 69 D HA -0.092 4.557 4.640 0.016 0.000 0.232 69 D C 0.746 177.026 176.300 -0.032 0.000 1.055 69 D CA 0.341 54.318 54.000 -0.038 0.000 0.891 69 D CB -0.399 40.385 40.800 -0.027 0.000 0.897 69 D HN 0.655 nan 8.370 nan 0.000 0.529 70 K N -1.330 119.048 120.400 -0.036 0.000 2.414 70 K HA 0.411 4.741 4.320 0.016 0.000 0.204 70 K C 1.217 177.797 176.600 -0.035 0.000 1.026 70 K CA 0.055 56.323 56.287 -0.031 0.000 1.108 70 K CB 0.257 32.741 32.500 -0.027 0.000 0.855 70 K HN 0.010 nan 8.250 nan 0.000 0.517 71 G N 0.683 109.457 108.800 -0.043 0.000 2.176 71 G HA2 -0.325 3.645 3.960 0.016 0.000 0.253 71 G HA3 -0.325 3.645 3.960 0.016 0.000 0.253 71 G C 0.330 175.199 174.900 -0.051 0.000 0.979 71 G CA -0.020 45.053 45.100 -0.045 0.000 0.641 71 G HN 0.675 nan 8.290 nan 0.000 0.530 72 A N 0.317 123.105 122.820 -0.053 0.000 2.371 72 A HA 0.771 5.100 4.320 0.016 0.000 0.257 72 A C 0.784 178.324 177.584 -0.073 0.000 1.089 72 A CA 1.269 53.273 52.037 -0.055 0.000 0.794 72 A CB 0.450 19.421 19.000 -0.048 0.000 1.029 72 A HN 1.823 nan 8.150 nan 0.000 0.488 73 T N -1.628 112.883 114.554 -0.072 0.000 2.916 73 T HA 0.847 5.206 4.350 0.016 0.000 0.292 73 T C -0.497 174.153 174.700 -0.084 0.000 1.064 73 T CA -0.116 61.930 62.100 -0.090 0.000 1.011 73 T CB 1.846 70.660 68.868 -0.089 0.000 1.152 73 T HN 2.042 nan 8.240 nan 0.000 0.510 74 A N 0.958 123.718 122.820 -0.100 0.000 2.594 74 A HA 0.788 5.117 4.320 0.016 0.000 0.295 74 A C -0.459 177.063 177.584 -0.103 0.000 1.071 74 A CA -0.875 51.111 52.037 -0.085 0.000 0.685 74 A CB 1.686 20.642 19.000 -0.073 0.000 1.285 74 A HN 0.929 nan 8.150 nan 0.000 0.405 75 T N 0.885 115.389 114.554 -0.083 0.000 2.893 75 T HA 0.711 5.071 4.350 0.016 0.000 0.291 75 T C -0.943 173.721 174.700 -0.060 0.000 1.028 75 T CA -0.243 61.802 62.100 -0.092 0.000 0.995 75 T CB 1.725 70.544 68.868 -0.082 0.000 1.051 75 T HN 0.758 nan 8.240 nan 0.000 0.470 76 E N 0.461 120.626 120.200 -0.059 0.000 2.408 76 E HA 0.674 5.034 4.350 0.016 0.000 0.275 76 E C -1.279 175.333 176.600 0.021 0.000 0.935 76 E CA -0.554 55.843 56.400 -0.006 0.000 0.775 76 E CB 2.235 31.947 29.700 0.020 0.000 1.277 76 E HN 0.472 nan 8.360 nan 0.000 0.455 77 S N 2.059 117.799 115.700 0.066 0.000 2.607 77 S HA 0.797 5.276 4.470 0.016 0.000 0.303 77 S C -1.657 173.070 174.600 0.212 0.000 1.086 77 S CA -0.522 57.745 58.200 0.111 0.000 0.995 77 S CB 0.389 63.631 63.200 0.069 0.000 1.084 77 S HN 0.383 nan 8.310 nan 0.000 0.507 78 F N 1.896 121.899 119.950 0.090 0.000 2.573 78 F HA 0.473 5.011 4.527 0.019 0.000 0.316 78 F C -0.572 175.315 175.800 0.145 0.000 1.148 78 F CA -0.236 57.848 58.000 0.140 0.000 0.940 78 F CB 1.834 40.965 39.000 0.218 0.000 1.214 78 F HN 0.460 nan 8.300 nan 0.000 0.448 79 T N 7.551 122.069 114.554 -0.060 0.000 2.749 79 T HA 0.512 4.871 4.350 0.016 0.000 0.287 79 T C -0.594 174.182 174.700 0.126 0.000 0.970 79 T CA -0.262 61.879 62.100 0.068 0.000 0.980 79 T CB 0.788 69.639 68.868 -0.028 0.000 0.924 79 T HN 0.574 nan 8.240 nan 0.000 0.456 80 I N 2.627 123.398 120.570 0.336 0.000 2.474 80 I HA 0.453 4.633 4.170 0.016 0.000 0.294 80 I C -0.286 175.939 176.117 0.180 0.000 1.005 80 I CA -0.883 60.634 61.300 0.362 0.000 1.113 80 I CB 1.729 40.060 38.000 0.551 0.000 1.289 80 I HN 0.547 nan 8.210 nan 0.000 0.436 81 E N 7.751 128.024 120.200 0.122 0.000 2.134 81 E HA 0.363 4.723 4.350 0.016 0.000 0.278 81 E C -1.333 175.305 176.600 0.063 0.000 0.959 81 E CA -0.697 55.737 56.400 0.057 0.000 0.783 81 E CB 0.989 30.707 29.700 0.030 0.000 1.095 81 E HN 0.417 nan 8.360 nan 0.000 0.399 82 I N 4.509 125.113 120.570 0.057 0.000 2.354 82 I HA 0.323 4.503 4.170 0.016 0.000 0.292 82 I C 0.128 176.279 176.117 0.057 0.000 0.989 82 I CA -0.539 60.801 61.300 0.066 0.000 1.188 82 I CB 1.246 39.296 38.000 0.083 0.000 1.342 82 I HN 0.525 nan 8.210 nan 0.000 0.457 83 K N 3.983 124.412 120.400 0.047 0.000 2.221 83 K HA 0.404 4.733 4.320 0.016 0.000 0.243 83 K C 0.747 177.370 176.600 0.038 0.000 0.968 83 K CA -0.609 55.699 56.287 0.035 0.000 0.846 83 K CB 1.784 34.298 32.500 0.024 0.000 1.141 83 K HN 0.376 nan 8.250 nan 0.000 0.434 84 N N 0.451 119.170 118.700 0.031 0.000 2.166 84 N HA -0.158 4.592 4.740 0.016 0.000 0.186 84 N C 0.142 175.664 175.510 0.020 0.000 1.019 84 N CA 1.173 54.240 53.050 0.028 0.000 0.856 84 N CB 0.277 38.777 38.487 0.023 0.000 0.993 84 N HN 0.428 nan 8.380 nan 0.000 0.426 85 E N 0.000 120.209 120.200 0.016 0.000 2.725 85 E HA 0.000 4.360 4.350 0.016 0.000 0.291 85 E CA 0.000 56.406 56.400 0.010 0.000 0.976 85 E CB 0.000 29.704 29.700 0.007 0.000 0.812 85 E HN 0.000 nan 8.360 nan 0.000 0.440