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_A DATA FIRST_RESID -1 DATA SEQUENCE GSAPIAKVTG PSTGAVGRNI EFSGKDSKDE DGKIVSYDWD FGDGATSRGK DATA SEQUENCE NSVHAYKKAG TYNVTLKVTD DKGATATESF TIEIKN 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 3.463 3.960 -0.828 0.000 0.244 -1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 -1 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 0 S N -0.679 115.012 115.700 -0.016 0.000 2.496 0 S HA 0.498 4.471 4.470 -0.828 0.000 0.224 0 S C 1.235 175.819 174.600 -0.026 0.000 0.996 0 S CA 1.136 59.324 58.200 -0.020 0.000 0.927 0 S CB -0.002 63.187 63.200 -0.019 0.000 0.774 0 S HN 1.723 nan 8.310 nan 0.000 0.524 1 A N 3.658 126.461 122.820 -0.028 0.000 2.340 1 A HA 0.619 4.442 4.320 -0.828 0.000 0.268 1 A C -2.030 175.531 177.584 -0.039 0.000 1.100 1 A CA -1.767 50.248 52.037 -0.037 0.000 0.803 1 A CB -0.049 18.929 19.000 -0.036 0.000 1.043 1 A HN 0.344 nan 8.150 nan 0.000 0.488 2 P HA 0.220 nan 4.420 nan 0.000 0.271 2 P C -0.764 176.508 177.300 -0.047 0.000 1.233 2 P CA 0.105 63.172 63.100 -0.055 0.000 0.789 2 P CB 0.571 32.219 31.700 -0.087 0.000 0.951 3 I N 0.525 121.075 120.570 -0.033 0.000 2.330 3 I HA 0.346 4.019 4.170 -0.828 0.000 0.289 3 I C 0.552 176.657 176.117 -0.021 0.000 1.001 3 I CA -0.826 60.462 61.300 -0.020 0.000 1.193 3 I CB 1.345 39.344 38.000 -0.001 0.000 1.345 3 I HN 0.311 nan 8.210 nan 0.000 0.461 4 A N 7.658 130.459 122.820 -0.033 0.000 2.331 4 A HA 0.661 4.484 4.320 -0.828 0.000 0.283 4 A C -0.369 177.225 177.584 0.016 0.000 1.142 4 A CA -0.434 51.581 52.037 -0.036 0.000 0.812 4 A CB 0.470 19.417 19.000 -0.087 0.000 1.074 4 A HN 0.551 nan 8.150 nan 0.000 0.497 5 K N 1.757 122.190 120.400 0.055 0.000 2.482 5 K HA 0.507 4.330 4.320 -0.828 0.000 0.251 5 K C -1.574 175.125 176.600 0.166 0.000 0.936 5 K CA -0.550 55.803 56.287 0.111 0.000 0.791 5 K CB 2.165 34.735 32.500 0.116 0.000 1.213 5 K HN 0.374 nan 8.250 nan 0.000 0.428 6 V N 2.518 122.575 119.914 0.239 0.000 2.384 6 V HA 0.356 3.979 4.120 -0.828 0.000 0.287 6 V C -0.213 176.100 176.094 0.365 0.000 1.020 6 V CA -0.565 61.948 62.300 0.356 0.000 0.850 6 V CB 1.713 33.785 31.823 0.415 0.000 0.987 6 V HN 0.689 nan 8.190 nan 0.000 0.436 7 T N 3.980 118.702 114.554 0.280 0.000 2.771 7 T HA 0.806 4.659 4.350 -0.828 0.000 0.281 7 T C 0.322 175.020 174.700 -0.004 0.000 0.982 7 T CA -0.201 62.008 62.100 0.182 0.000 0.978 7 T CB 1.549 70.503 68.868 0.143 0.000 0.930 7 T HN 1.079 nan 8.240 nan 0.000 0.447 8 G N 3.165 111.894 108.800 -0.119 0.000 2.495 8 G HA2 0.676 4.139 3.960 -0.828 0.000 0.294 8 G HA3 0.676 4.139 3.960 -0.828 0.000 0.294 8 G C -3.254 171.614 174.900 -0.053 0.000 1.397 8 G CA -0.995 43.854 45.100 -0.417 0.000 0.790 8 G HN 0.522 nan 8.290 nan 0.000 0.486 9 P HA 0.258 nan 4.420 nan 0.000 0.286 9 P C 0.857 178.374 177.300 0.361 0.000 1.261 9 P CA -0.212 62.952 63.100 0.106 0.000 0.821 9 P CB 1.909 33.586 31.700 -0.037 0.000 1.013 10 S N 0.681 116.557 115.700 0.293 0.000 2.481 10 S HA 0.008 3.981 4.470 -0.828 0.000 0.231 10 S C 0.886 175.592 174.600 0.177 0.000 0.996 10 S CA 0.764 59.103 58.200 0.231 0.000 0.942 10 S CB -0.961 62.292 63.200 0.089 0.000 0.768 10 S HN 0.749 nan 8.310 nan 0.000 0.520 11 T N -2.804 111.831 114.554 0.135 0.000 2.896 11 T HA 0.783 4.636 4.350 -0.828 0.000 0.297 11 T C -0.300 174.443 174.700 0.072 0.000 1.108 11 T CA -0.326 61.829 62.100 0.092 0.000 1.004 11 T CB 1.691 70.592 68.868 0.055 0.000 1.159 11 T HN 0.568 nan 8.240 nan 0.000 0.499 12 G N -0.555 108.283 108.800 0.063 0.000 2.608 12 G HA2 0.764 4.227 3.960 -0.828 0.000 0.291 12 G HA3 0.764 4.227 3.960 -0.828 0.000 0.291 12 G C -1.581 173.347 174.900 0.045 0.000 1.425 12 G CA -0.478 44.650 45.100 0.046 0.000 0.787 12 G HN 1.135 nan 8.290 nan 0.000 0.484 13 A N -0.468 122.374 122.820 0.036 0.000 2.340 13 A HA 0.766 4.589 4.320 -0.828 0.000 0.331 13 A C 0.100 177.710 177.584 0.043 0.000 1.140 13 A CA -0.534 51.522 52.037 0.032 0.000 0.801 13 A CB 1.570 20.577 19.000 0.011 0.000 1.234 13 A HN 1.367 nan 8.150 nan 0.000 0.469 14 V N 1.733 121.675 119.914 0.047 0.000 2.617 14 V HA 0.347 3.970 4.120 -0.828 0.000 0.304 14 V C 1.661 177.763 176.094 0.012 0.000 1.040 14 V CA 2.162 64.493 62.300 0.051 0.000 1.149 14 V CB 0.335 32.189 31.823 0.051 0.000 0.914 14 V HN 2.039 nan 8.190 nan 0.000 0.487 15 G N 4.265 113.057 108.800 -0.012 0.000 2.205 15 G HA2 -0.216 3.247 3.960 -0.828 0.000 0.261 15 G HA3 -0.216 3.247 3.960 -0.828 0.000 0.261 15 G C 0.315 175.168 174.900 -0.078 0.000 0.980 15 G CA -0.063 45.003 45.100 -0.057 0.000 0.632 15 G HN 0.546 nan 8.290 nan 0.000 0.533 16 R N 0.634 121.096 120.500 -0.062 0.000 2.428 16 R HA 0.352 4.195 4.340 -0.828 0.000 0.294 16 R C -0.051 176.181 176.300 -0.115 0.000 1.000 16 R CA -0.978 55.077 56.100 -0.075 0.000 0.960 16 R CB 0.380 30.652 30.300 -0.048 0.000 1.076 16 R HN 0.208 nan 8.270 nan 0.000 0.475 17 N N 2.723 121.343 118.700 -0.134 0.000 2.452 17 N HA 0.068 4.311 4.740 -0.828 0.000 0.266 17 N C -0.135 175.274 175.510 -0.167 0.000 1.209 17 N CA 0.319 53.266 53.050 -0.172 0.000 0.929 17 N CB 0.679 39.074 38.487 -0.154 0.000 1.063 17 N HN 0.311 nan 8.380 nan 0.000 0.472 18 I N 1.850 122.301 120.570 -0.198 0.000 2.339 18 I HA 0.215 3.888 4.170 -0.828 0.000 0.290 18 I C 0.627 176.511 176.117 -0.388 0.000 0.994 18 I CA -0.482 60.655 61.300 -0.271 0.000 1.191 18 I CB 1.019 38.900 38.000 -0.199 0.000 1.343 18 I HN 0.256 nan 8.210 nan 0.000 0.458 19 E N 5.841 125.779 120.200 -0.435 0.000 2.227 19 E HA 0.488 4.341 4.350 -0.828 0.000 0.282 19 E C -1.349 174.873 176.600 -0.630 0.000 1.015 19 E CA -0.228 55.939 56.400 -0.389 0.000 0.823 19 E CB 1.267 30.817 29.700 -0.250 0.000 1.081 19 E HN 0.280 nan 8.360 nan 0.000 0.396 20 F N 0.888 120.637 119.950 -0.335 0.000 2.532 20 F HA 0.377 4.363 4.527 -0.901 0.000 0.321 20 F C 0.347 175.934 175.800 -0.355 0.000 1.089 20 F CA -0.734 57.009 58.000 -0.428 0.000 0.926 20 F CB 2.256 40.802 39.000 -0.757 0.000 1.168 20 F HN 0.249 nan 8.300 nan 0.000 0.459 21 S N 0.451 116.218 115.700 0.111 0.000 2.536 21 S HA 0.618 4.591 4.470 -0.828 0.000 0.287 21 S C 0.315 175.180 174.600 0.443 0.000 1.101 21 S CA -0.264 58.061 58.200 0.209 0.000 0.950 21 S CB 1.496 64.745 63.200 0.082 0.000 1.056 21 S HN 0.882 nan 8.310 nan 0.000 0.481 22 G N 2.947 112.002 108.800 0.425 0.000 3.337 22 G HA2 0.092 3.555 3.960 -0.828 0.000 0.246 22 G HA3 0.092 3.555 3.960 -0.828 0.000 0.246 22 G C 1.093 176.114 174.900 0.202 0.000 1.131 22 G CA -0.089 45.200 45.100 0.315 0.000 0.773 22 G HN 0.818 nan 8.290 nan 0.000 0.544 23 K N 0.147 120.613 120.400 0.110 0.000 2.218 23 K HA -0.104 3.719 4.320 -0.828 0.000 0.205 23 K C 0.680 177.347 176.600 0.112 0.000 1.046 23 K CA 1.479 57.813 56.287 0.078 0.000 0.933 23 K CB 0.039 32.566 32.500 0.046 0.000 0.728 23 K HN 0.048 nan 8.250 nan 0.000 0.454 24 D N 1.102 121.577 120.400 0.124 0.000 2.340 24 D HA 0.082 4.225 4.640 -0.828 0.000 0.217 24 D C -0.305 176.058 176.300 0.105 0.000 1.081 24 D CA 0.097 54.159 54.000 0.105 0.000 0.842 24 D CB 0.473 41.331 40.800 0.096 0.000 0.934 24 D HN 0.129 nan 8.370 nan 0.000 0.511 25 S N 1.287 117.068 115.700 0.136 0.000 2.568 25 S HA 0.189 4.162 4.470 -0.828 0.000 0.282 25 S C 0.613 175.262 174.600 0.081 0.000 1.338 25 S CA 0.045 58.308 58.200 0.105 0.000 1.045 25 S CB 0.970 64.251 63.200 0.136 0.000 0.873 25 S HN 0.281 nan 8.310 nan 0.000 0.516 26 K N 0.380 120.804 120.400 0.039 0.000 2.466 26 K HA 0.746 4.569 4.320 -0.828 0.000 0.277 26 K C -2.038 174.562 176.600 0.001 0.000 1.039 26 K CA -0.997 55.306 56.287 0.027 0.000 0.904 26 K CB 1.558 34.076 32.500 0.030 0.000 1.506 26 K HN 0.396 nan 8.250 nan 0.000 0.441 27 D N -0.150 120.249 120.400 -0.001 0.000 2.861 27 D HA 0.150 4.293 4.640 -0.828 0.000 0.216 27 D C -0.418 175.878 176.300 -0.006 0.000 1.323 27 D CA -0.260 53.732 54.000 -0.013 0.000 0.917 27 D CB 1.947 42.730 40.800 -0.027 0.000 1.582 27 D HN 0.569 nan 8.370 nan 0.000 0.576 28 E N 1.545 121.741 120.200 -0.007 0.000 2.385 28 E HA 0.007 3.860 4.350 -0.828 0.000 0.194 28 E C 0.260 176.855 176.600 -0.007 0.000 1.013 28 E CA 0.491 56.888 56.400 -0.004 0.000 0.866 28 E CB 0.440 30.139 29.700 -0.003 0.000 0.832 28 E HN 0.414 nan 8.360 nan 0.000 0.500 29 D N -0.294 120.098 120.400 -0.012 0.000 2.623 29 D HA 0.300 4.443 4.640 -0.828 0.000 0.252 29 D C -0.003 176.286 176.300 -0.018 0.000 1.294 29 D CA 0.035 54.027 54.000 -0.014 0.000 0.824 29 D CB 0.352 41.142 40.800 -0.016 0.000 1.070 29 D HN 0.124 nan 8.370 nan 0.000 0.487 30 G N -0.212 108.577 108.800 -0.018 0.000 2.325 30 G HA2 0.255 3.718 3.960 -0.828 0.000 0.295 30 G HA3 0.255 3.718 3.960 -0.828 0.000 0.295 30 G C -1.714 173.174 174.900 -0.019 0.000 1.274 30 G CA -0.926 44.162 45.100 -0.021 0.000 0.857 30 G HN 0.090 nan 8.290 nan 0.000 0.499 31 K N 0.202 120.588 120.400 -0.023 0.000 2.426 31 K HA 0.627 4.450 4.320 -0.828 0.000 0.254 31 K C -0.489 176.087 176.600 -0.041 0.000 0.936 31 K CA -0.816 55.461 56.287 -0.018 0.000 0.801 31 K CB 1.626 34.123 32.500 -0.004 0.000 1.139 31 K HN 0.429 nan 8.250 nan 0.000 0.424 32 I N 4.777 125.314 120.570 -0.055 0.000 2.556 32 I HA -0.054 3.619 4.170 -0.828 0.000 0.284 32 I C 1.287 177.344 176.117 -0.100 0.000 1.114 32 I CA -0.030 61.188 61.300 -0.136 0.000 1.418 32 I CB 1.157 39.020 38.000 -0.229 0.000 1.394 32 I HN 0.566 nan 8.210 nan 0.000 0.552 33 V N 1.635 121.469 119.914 -0.132 0.000 3.612 33 V HA 0.293 3.916 4.120 -0.828 0.000 0.268 33 V C 0.397 176.458 176.094 -0.055 0.000 1.365 33 V CA 0.336 62.603 62.300 -0.055 0.000 1.044 33 V CB 0.047 31.847 31.823 -0.038 0.000 0.820 33 V HN 0.730 nan 8.190 nan 0.000 0.444 34 S N -0.574 115.008 115.700 -0.197 0.000 2.556 34 S HA 0.799 4.773 4.470 -0.828 0.000 0.271 34 S C -1.651 172.724 174.600 -0.375 0.000 1.135 34 S CA -0.548 57.576 58.200 -0.127 0.000 0.858 34 S CB 1.871 65.031 63.200 -0.067 0.000 1.114 34 S HN 0.260 nan 8.310 nan 0.000 0.468 35 Y N 0.431 120.688 120.300 -0.073 0.000 2.329 35 Y HA 0.498 4.550 4.550 -0.829 0.000 0.328 35 Y C -0.669 175.103 175.900 -0.214 0.000 0.992 35 Y CA -0.711 57.281 58.100 -0.181 0.000 1.151 35 Y CB 1.793 40.208 38.460 -0.075 0.000 1.150 35 Y HN 0.646 nan 8.280 nan 0.000 0.450 36 D N 3.209 123.463 120.400 -0.244 0.000 2.425 36 D HA 0.182 4.325 4.640 -0.828 0.000 0.240 36 D C -1.150 174.918 176.300 -0.388 0.000 1.080 36 D CA -0.282 53.600 54.000 -0.196 0.000 0.836 36 D CB 1.252 41.964 40.800 -0.147 0.000 1.125 36 D HN 0.479 nan 8.370 nan 0.000 0.525 37 W N 1.268 122.433 121.300 -0.226 0.000 2.496 37 W HA 0.288 4.455 4.660 -0.822 0.000 0.327 37 W C 0.443 176.593 176.519 -0.614 0.000 1.086 37 W CA -0.628 56.423 57.345 -0.489 0.000 1.222 37 W CB 1.462 30.476 29.460 -0.744 0.000 1.304 37 W HN 0.109 nan 8.180 nan 0.000 0.547 38 D N 2.201 122.371 120.400 -0.384 0.000 2.593 38 D HA 0.193 4.336 4.640 -0.828 0.000 0.251 38 D C -0.393 175.666 176.300 -0.401 0.000 1.140 38 D CA -0.484 53.303 54.000 -0.355 0.000 0.855 38 D CB 1.154 41.862 40.800 -0.154 0.000 1.267 38 D HN 0.216 nan 8.370 nan 0.000 0.532 39 F N 1.489 121.365 119.950 -0.124 0.000 2.797 39 F HA 0.238 4.269 4.527 -0.825 0.000 0.302 39 F C 2.147 178.009 175.800 0.102 0.000 1.130 39 F CA 0.479 58.383 58.000 -0.160 0.000 1.387 39 F CB 0.372 38.991 39.000 -0.635 0.000 1.107 39 F HN 0.702 nan 8.300 nan 0.000 0.577 40 G N 0.533 109.467 108.800 0.224 0.000 2.175 40 G HA2 -0.295 3.168 3.960 -0.828 0.000 0.244 40 G HA3 -0.295 3.168 3.960 -0.828 0.000 0.244 40 G C 0.521 175.665 174.900 0.408 0.000 0.982 40 G CA 0.509 45.797 45.100 0.313 0.000 0.641 40 G HN 0.426 nan 8.290 nan 0.000 0.527 41 D N -0.639 119.965 120.400 0.341 0.000 2.501 41 D HA 0.449 4.592 4.640 -0.828 0.000 0.224 41 D C 1.626 178.039 176.300 0.187 0.000 1.202 41 D CA 0.517 54.709 54.000 0.320 0.000 0.829 41 D CB -0.261 40.719 40.800 0.299 0.000 1.023 41 D HN 1.521 nan 8.370 nan 0.000 0.499 42 G N -0.151 108.730 108.800 0.135 0.000 2.258 42 G HA2 -0.149 3.315 3.960 -0.828 0.000 0.233 42 G HA3 -0.149 3.315 3.960 -0.828 0.000 0.233 42 G C 0.550 175.485 174.900 0.058 0.000 1.006 42 G CA 0.017 45.169 45.100 0.086 0.000 0.620 42 G HN 0.834 nan 8.290 nan 0.000 0.511 43 A N 0.384 123.234 122.820 0.050 0.000 2.322 43 A HA 0.849 4.672 4.320 -0.828 0.000 0.269 43 A C 0.632 178.240 177.584 0.039 0.000 1.094 43 A CA 1.203 53.265 52.037 0.041 0.000 0.807 43 A CB 0.678 19.665 19.000 -0.022 0.000 1.047 43 A HN 1.850 nan 8.150 nan 0.000 0.487 44 T N -1.520 113.072 114.554 0.063 0.000 2.883 44 T HA 0.827 4.680 4.350 -0.828 0.000 0.296 44 T C -0.291 174.484 174.700 0.126 0.000 1.117 44 T CA -0.513 61.579 62.100 -0.013 0.000 1.006 44 T CB 1.649 70.506 68.868 -0.019 0.000 1.191 44 T HN 0.753 nan 8.240 nan 0.000 0.508 45 S N -0.395 115.366 115.700 0.100 0.000 2.625 45 S HA 0.748 4.721 4.470 -0.828 0.000 0.271 45 S C -1.182 173.565 174.600 0.245 0.000 1.161 45 S CA -1.061 57.267 58.200 0.213 0.000 0.820 45 S CB 1.883 65.280 63.200 0.329 0.000 1.137 45 S HN 0.814 nan 8.310 nan 0.000 0.470 46 R N -0.130 120.516 120.500 0.244 0.000 2.807 46 R HA 0.804 4.647 4.340 -0.828 0.000 0.276 46 R C -0.435 176.038 176.300 0.288 0.000 0.979 46 R CA -0.558 55.696 56.100 0.257 0.000 0.928 46 R CB 2.019 32.405 30.300 0.144 0.000 1.191 46 R HN 1.057 nan 8.270 nan 0.000 0.471 47 G N 1.249 110.247 108.800 0.331 0.000 2.592 47 G HA2 -0.150 3.313 3.960 -0.828 0.000 0.685 47 G HA3 -0.150 3.313 3.960 -0.828 0.000 0.685 47 G C -0.033 174.981 174.900 0.191 0.000 1.278 47 G CA -0.330 44.906 45.100 0.227 0.000 0.822 47 G HN 0.620 nan 8.290 nan 0.000 0.652 48 K N 0.038 120.292 120.400 -0.244 0.000 2.074 48 K HA -0.120 3.703 4.320 -0.828 0.000 0.209 48 K C 0.736 177.290 176.600 -0.076 0.000 1.048 48 K CA 1.733 57.586 56.287 -0.724 0.000 0.926 48 K CB -0.137 31.893 32.500 -0.783 0.000 0.713 48 K HN 0.529 nan 8.250 nan 0.000 0.444 49 N N 0.483 119.163 118.700 -0.034 0.000 2.446 49 N HA 0.102 4.345 4.740 -0.828 0.000 0.265 49 N C -1.438 174.027 175.510 -0.075 0.000 0.975 49 N CA -0.592 52.436 53.050 -0.037 0.000 0.928 49 N CB 1.973 40.427 38.487 -0.055 0.000 1.160 49 N HN 0.165 nan 8.380 nan 0.000 0.495 50 S N 0.782 116.346 115.700 -0.227 0.000 2.634 50 S HA 0.759 4.732 4.470 -0.828 0.000 0.296 50 S C -1.059 173.431 174.600 -0.183 0.000 1.104 50 S CA -0.755 57.295 58.200 -0.251 0.000 0.920 50 S CB 1.936 64.763 63.200 -0.621 0.000 1.111 50 S HN 0.273 nan 8.310 nan 0.000 0.493 51 V N 1.206 121.042 119.914 -0.130 0.000 2.888 51 V HA 0.768 4.392 4.120 -0.828 0.000 0.309 51 V C -1.966 173.939 176.094 -0.316 0.000 1.114 51 V CA -0.295 61.897 62.300 -0.180 0.000 0.940 51 V CB 2.115 33.844 31.823 -0.157 0.000 1.021 51 V HN 1.239 nan 8.190 nan 0.000 0.426 52 H N 3.713 122.438 119.070 -0.574 0.000 2.996 52 H HA 0.832 4.869 4.556 -0.864 0.000 0.368 52 H C -0.675 174.309 175.328 -0.574 0.000 1.185 52 H CA 0.385 55.934 56.048 -0.832 0.000 1.160 52 H CB 2.120 30.818 29.762 -1.774 0.000 1.820 52 H HN 1.023 nan 8.280 nan 0.000 0.547 53 A N 3.755 125.931 122.820 -1.074 0.000 2.318 53 A HA 0.539 4.362 4.320 -0.828 0.000 0.324 53 A C -1.538 175.458 177.584 -0.978 0.000 1.170 53 A CA -0.522 51.075 52.037 -0.732 0.000 0.810 53 A CB 0.312 19.060 19.000 -0.420 0.000 1.198 53 A HN 0.585 nan 8.150 nan 0.000 0.484 54 Y N 1.427 121.474 120.300 -0.421 0.000 2.308 54 Y HA 0.281 4.941 4.550 0.185 0.000 0.329 54 Y C 1.390 177.189 175.900 -0.168 0.000 1.111 54 Y CA -0.134 57.782 58.100 -0.306 0.000 1.179 54 Y CB 1.754 40.046 38.460 -0.280 0.000 1.201 54 Y HN 0.763 nan 8.280 nan 0.000 0.483 55 K N 1.743 122.165 120.400 0.036 0.000 2.243 55 K HA 0.055 3.878 4.320 -0.828 0.000 0.201 55 K C -0.196 176.460 176.600 0.093 0.000 1.051 55 K CA 0.912 57.223 56.287 0.039 0.000 0.970 55 K CB 0.257 32.776 32.500 0.031 0.000 0.755 55 K HN 0.532 nan 8.250 nan 0.000 0.465 56 K N 0.003 120.504 120.400 0.169 0.000 2.426 56 K HA 0.429 4.252 4.320 -0.828 0.000 0.251 56 K C -1.180 175.562 176.600 0.237 0.000 0.941 56 K CA -0.704 55.691 56.287 0.180 0.000 0.808 56 K CB 2.221 34.835 32.500 0.190 0.000 1.265 56 K HN -0.044 nan 8.250 nan 0.000 0.432 57 A N 1.102 124.014 122.820 0.153 0.000 2.483 57 A HA 0.659 4.482 4.320 -0.828 0.000 0.238 57 A C 0.401 178.047 177.584 0.102 0.000 1.070 57 A CA 0.996 53.109 52.037 0.127 0.000 0.770 57 A CB -0.002 19.036 19.000 0.063 0.000 1.008 57 A HN 0.829 nan 8.150 nan 0.000 0.497 58 G N -0.489 108.330 108.800 0.032 0.000 2.341 58 G HA2 0.451 3.914 3.960 -0.828 0.000 0.293 58 G HA3 0.451 3.914 3.960 -0.828 0.000 0.293 58 G C -0.811 173.880 174.900 -0.348 0.000 1.298 58 G CA -0.193 44.776 45.100 -0.219 0.000 0.868 58 G HN 0.968 nan 8.290 nan 0.000 0.540 59 T N 0.877 115.145 114.554 -0.477 0.000 2.767 59 T HA 0.646 4.499 4.350 -0.828 0.000 0.284 59 T C -1.262 173.127 174.700 -0.520 0.000 0.973 59 T CA 0.145 62.048 62.100 -0.328 0.000 0.996 59 T CB 0.734 69.499 68.868 -0.173 0.000 0.927 59 T HN 0.388 nan 8.240 nan 0.000 0.456 60 Y N 1.703 121.985 120.300 -0.029 0.000 2.425 60 Y HA 0.380 4.401 4.550 -0.881 0.000 0.344 60 Y C 0.456 176.419 175.900 0.106 0.000 0.969 60 Y CA -1.167 56.949 58.100 0.028 0.000 1.052 60 Y CB 1.480 39.911 38.460 -0.047 0.000 1.215 60 Y HN 0.587 nan 8.280 nan 0.000 0.451 61 N N 1.847 120.698 118.700 0.252 0.000 2.457 61 N HA 0.458 4.701 4.740 -0.828 0.000 0.250 61 N C -1.435 174.205 175.510 0.216 0.000 0.982 61 N CA -0.505 52.666 53.050 0.201 0.000 0.941 61 N CB 1.382 39.938 38.487 0.116 0.000 1.120 61 N HN 0.211 nan 8.380 nan 0.000 0.505 62 V N 1.962 122.020 119.914 0.240 0.000 2.465 62 V HA 0.374 3.997 4.120 -0.828 0.000 0.279 62 V C 0.599 176.749 176.094 0.094 0.000 1.045 62 V CA -0.428 61.948 62.300 0.127 0.000 0.938 62 V CB 1.079 32.892 31.823 -0.016 0.000 0.986 62 V HN 0.727 nan 8.190 nan 0.000 0.467 63 T N 3.213 117.762 114.554 -0.009 0.000 2.885 63 T HA 0.773 4.626 4.350 -0.828 0.000 0.285 63 T C -0.974 173.593 174.700 -0.222 0.000 1.019 63 T CA -0.766 61.294 62.100 -0.066 0.000 1.010 63 T CB 1.818 70.640 68.868 -0.077 0.000 1.022 63 T HN 0.442 nan 8.240 nan 0.000 0.466 64 L N 1.441 122.460 121.223 -0.341 0.000 2.381 64 L HA 0.674 4.517 4.340 -0.828 0.000 0.274 64 L C -0.523 176.099 176.870 -0.414 0.000 0.988 64 L CA -0.671 53.763 54.840 -0.678 0.000 0.824 64 L CB 1.690 43.177 42.059 -0.953 0.000 1.263 64 L HN 0.886 nan 8.230 nan 0.000 0.410 65 K N 5.087 125.249 120.400 -0.398 0.000 2.265 65 K HA 0.665 4.489 4.320 -0.828 0.000 0.267 65 K C -1.140 175.272 176.600 -0.314 0.000 0.994 65 K CA -0.744 55.377 56.287 -0.277 0.000 0.860 65 K CB 1.355 33.730 32.500 -0.207 0.000 1.099 65 K HN 0.607 nan 8.250 nan 0.000 0.448 66 V N 0.790 120.528 119.914 -0.294 0.000 2.547 66 V HA 0.616 4.239 4.120 -0.828 0.000 0.299 66 V C -0.535 175.397 176.094 -0.270 0.000 1.040 66 V CA -0.415 61.662 62.300 -0.373 0.000 0.913 66 V CB 1.570 33.149 31.823 -0.406 0.000 0.992 66 V HN 0.707 nan 8.190 nan 0.000 0.449 67 T N 4.151 118.538 114.554 -0.277 0.000 2.841 67 T HA 0.562 4.415 4.350 -0.828 0.000 0.283 67 T C -0.780 173.815 174.700 -0.174 0.000 1.000 67 T CA -0.351 61.640 62.100 -0.182 0.000 0.977 67 T CB 1.492 70.275 68.868 -0.140 0.000 0.979 67 T HN 1.107 nan 8.240 nan 0.000 0.446 68 D N 0.500 120.826 120.400 -0.124 0.000 2.440 68 D HA 0.224 4.367 4.640 -0.828 0.000 0.258 68 D C 0.864 177.124 176.300 -0.068 0.000 1.092 68 D CA -0.798 53.144 54.000 -0.097 0.000 1.016 68 D CB 0.586 41.337 40.800 -0.080 0.000 1.141 68 D HN 0.455 nan 8.370 nan 0.000 0.552 69 D N -0.280 120.090 120.400 -0.050 0.000 2.309 69 D HA -0.200 3.943 4.640 -0.828 0.000 0.212 69 D C 0.867 177.149 176.300 -0.030 0.000 0.968 69 D CA 1.077 55.056 54.000 -0.034 0.000 0.882 69 D CB -0.201 40.585 40.800 -0.023 0.000 0.918 69 D HN 0.486 nan 8.370 nan 0.000 0.503 70 K N -0.870 119.510 120.400 -0.034 0.000 2.367 70 K HA 0.292 4.115 4.320 -0.828 0.000 0.194 70 K C 1.222 177.802 176.600 -0.034 0.000 1.027 70 K CA 0.461 56.730 56.287 -0.029 0.000 1.075 70 K CB 0.727 33.211 32.500 -0.027 0.000 0.845 70 K HN 0.256 nan 8.250 nan 0.000 0.529 71 G N 1.122 109.896 108.800 -0.043 0.000 2.176 71 G HA2 -0.266 3.197 3.960 -0.828 0.000 0.232 71 G HA3 -0.266 3.197 3.960 -0.828 0.000 0.232 71 G C 0.190 175.059 174.900 -0.052 0.000 0.986 71 G CA -0.049 45.024 45.100 -0.046 0.000 0.643 71 G HN 0.430 nan 8.290 nan 0.000 0.522 72 A N 0.338 123.126 122.820 -0.053 0.000 2.371 72 A HA 0.798 4.621 4.320 -0.828 0.000 0.257 72 A C 0.777 178.317 177.584 -0.074 0.000 1.089 72 A CA 1.224 53.228 52.037 -0.055 0.000 0.794 72 A CB 0.465 19.436 19.000 -0.048 0.000 1.029 72 A HN 1.794 nan 8.150 nan 0.000 0.488 73 T N -1.661 112.849 114.554 -0.074 0.000 2.916 73 T HA 0.859 4.712 4.350 -0.828 0.000 0.292 73 T C -0.510 174.139 174.700 -0.086 0.000 1.064 73 T CA -0.130 61.914 62.100 -0.093 0.000 1.011 73 T CB 1.853 70.667 68.868 -0.090 0.000 1.152 73 T HN 2.079 nan 8.240 nan 0.000 0.510 74 A N 0.816 123.574 122.820 -0.104 0.000 2.594 74 A HA 0.781 4.605 4.320 -0.828 0.000 0.295 74 A C -0.569 176.949 177.584 -0.110 0.000 1.071 74 A CA -0.889 51.094 52.037 -0.089 0.000 0.685 74 A CB 1.636 20.591 19.000 -0.075 0.000 1.285 74 A HN 0.923 nan 8.150 nan 0.000 0.405 75 T N 1.076 115.576 114.554 -0.090 0.000 2.876 75 T HA 0.676 4.529 4.350 -0.828 0.000 0.289 75 T C -0.934 173.725 174.700 -0.069 0.000 1.014 75 T CA -0.224 61.814 62.100 -0.102 0.000 0.986 75 T CB 1.674 70.487 68.868 -0.091 0.000 1.021 75 T HN 0.737 nan 8.240 nan 0.000 0.458 76 E N 0.776 120.934 120.200 -0.071 0.000 2.343 76 E HA 0.710 4.564 4.350 -0.828 0.000 0.270 76 E C -1.174 175.436 176.600 0.017 0.000 0.895 76 E CA -0.570 55.822 56.400 -0.013 0.000 0.767 76 E CB 1.834 31.541 29.700 0.013 0.000 1.248 76 E HN 0.503 nan 8.360 nan 0.000 0.440 77 S N 1.626 117.365 115.700 0.067 0.000 2.621 77 S HA 0.739 4.713 4.470 -0.828 0.000 0.302 77 S C -1.406 173.327 174.600 0.222 0.000 1.093 77 S CA -0.562 57.707 58.200 0.115 0.000 1.017 77 S CB 0.698 63.940 63.200 0.071 0.000 1.077 77 S HN 0.426 nan 8.310 nan 0.000 0.517 78 F N 1.286 121.297 119.950 0.102 0.000 2.588 78 F HA 0.418 4.430 4.527 -0.859 0.000 0.318 78 F C -0.755 175.142 175.800 0.162 0.000 1.155 78 F CA -0.193 57.901 58.000 0.156 0.000 0.967 78 F CB 1.422 40.570 39.000 0.247 0.000 1.236 78 F HN 0.447 nan 8.300 nan 0.000 0.455 79 T N 7.444 121.960 114.554 -0.064 0.000 2.767 79 T HA 0.529 4.382 4.350 -0.828 0.000 0.284 79 T C -0.637 174.145 174.700 0.135 0.000 0.973 79 T CA -0.305 61.843 62.100 0.080 0.000 0.996 79 T CB 0.963 69.821 68.868 -0.017 0.000 0.927 79 T HN 0.580 nan 8.240 nan 0.000 0.456 80 I N 2.583 123.362 120.570 0.349 0.000 2.474 80 I HA 0.528 4.201 4.170 -0.828 0.000 0.294 80 I C -0.658 175.567 176.117 0.180 0.000 1.005 80 I CA -0.929 60.590 61.300 0.365 0.000 1.113 80 I CB 1.784 40.121 38.000 0.562 0.000 1.289 80 I HN 0.431 nan 8.210 nan 0.000 0.436 81 E N 7.582 127.855 120.200 0.122 0.000 2.109 81 E HA 0.397 4.250 4.350 -0.828 0.000 0.278 81 E C -1.303 175.335 176.600 0.064 0.000 0.954 81 E CA -0.468 55.968 56.400 0.059 0.000 0.779 81 E CB 0.800 30.518 29.700 0.031 0.000 1.093 81 E HN 0.354 nan 8.360 nan 0.000 0.401 82 I N 4.384 124.991 120.570 0.062 0.000 2.336 82 I HA 0.366 4.040 4.170 -0.828 0.000 0.292 82 I C 0.142 176.296 176.117 0.061 0.000 0.991 82 I CA -0.612 60.727 61.300 0.065 0.000 1.227 82 I CB 1.184 39.224 38.000 0.067 0.000 1.366 82 I HN 0.487 nan 8.210 nan 0.000 0.466 83 K N 4.207 124.636 120.400 0.049 0.000 2.340 83 K HA 0.439 4.262 4.320 -0.828 0.000 0.244 83 K C -0.248 176.374 176.600 0.037 0.000 0.973 83 K CA -0.789 55.520 56.287 0.037 0.000 0.828 83 K CB 2.082 34.597 32.500 0.025 0.000 1.226 83 K HN 0.446 nan 8.250 nan 0.000 0.437 84 N N 0.000 118.719 118.700 0.031 0.000 1.763 84 N HA 0.000 4.243 4.740 -0.828 0.000 0.220 84 N CA 0.000 53.066 53.050 0.026 0.000 0.885 84 N CB 0.000 38.500 38.487 0.022 0.000 1.341 84 N HN 0.000 nan 8.380 nan 0.000 0.667