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 3cf5_1_U DATA FIRST_RESID 8 DATA SEQUENCE TGKKNLVVNS VIRRGKARAD GGVGRKTTGI TKRVQRANLH KKAIRENGQV DATA SEQUENCE KTVWLSANAL RTLSKGPYKG IE 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 8 T HA 0.000 nan 4.350 nan 0.000 0.000 8 T C 0.000 174.601 174.700 -0.165 0.000 0.000 8 T CA 0.000 61.967 62.100 -0.221 0.000 0.000 8 T CB 0.000 68.771 68.868 -0.162 0.000 0.000 9 G N 1.110 109.847 108.800 -0.105 0.000 2.660 9 G HA2 0.537 4.497 3.960 -0.000 0.000 0.294 9 G HA3 0.537 4.497 3.960 -0.000 0.000 0.294 9 G C 0.341 175.247 174.900 0.010 0.000 1.369 9 G CA 0.055 45.136 45.100 -0.032 0.000 0.912 9 G HN 0.955 nan 8.290 nan 0.000 0.479 10 K N 0.291 120.722 120.400 0.052 0.000 1.977 10 K HA -0.144 4.176 4.320 -0.000 0.000 0.231 10 K C 0.324 176.933 176.600 0.016 0.000 1.040 10 K CA 1.317 57.633 56.287 0.048 0.000 1.029 10 K CB -0.274 32.259 32.500 0.055 0.000 0.737 10 K HN 0.367 nan 8.250 nan 0.000 0.446 11 K N 2.110 122.511 120.400 0.002 0.000 2.273 11 K HA 0.124 4.444 4.320 -0.000 0.000 0.287 11 K C -0.964 175.611 176.600 -0.042 0.000 1.089 11 K CA -0.297 55.979 56.287 -0.018 0.000 0.909 11 K CB 0.427 32.910 32.500 -0.028 0.000 1.123 11 K HN 0.444 nan 8.250 nan 0.000 0.473 12 N N 1.364 120.039 118.700 -0.042 0.000 4.172 12 N HA -0.174 4.566 4.740 -0.000 0.000 0.321 12 N C -0.274 175.188 175.510 -0.081 0.000 2.200 12 N CA -0.014 53.001 53.050 -0.057 0.000 2.916 12 N CB -0.412 38.036 38.487 -0.065 0.000 0.314 12 N HN 0.471 nan 8.380 nan 0.000 0.698 13 L N 2.441 123.619 121.223 -0.076 0.000 2.247 13 L HA 0.467 4.807 4.340 -0.000 0.000 0.174 13 L C 1.077 177.854 176.870 -0.156 0.000 0.990 13 L CA 0.965 55.746 54.840 -0.098 0.000 0.956 13 L CB -0.022 41.997 42.059 -0.068 0.000 1.315 13 L HN 0.711 nan 8.230 nan 0.000 0.522 14 V N -5.283 114.543 119.914 -0.147 0.000 3.877 14 V HA 0.508 4.628 4.120 -0.000 0.000 0.322 14 V C 0.990 177.097 176.094 0.021 0.000 1.776 14 V CA -0.028 62.171 62.300 -0.168 0.000 0.895 14 V CB -0.539 30.870 31.823 -0.688 0.000 0.948 14 V HN 1.916 nan 8.190 nan 0.000 0.476 15 V N -1.519 118.546 119.914 0.252 0.000 0.690 15 V HA -0.312 3.808 4.120 -0.000 0.000 0.092 15 V C 0.438 176.567 176.094 0.059 0.000 0.775 15 V CA 0.707 63.099 62.300 0.154 0.000 3.098 15 V CB -2.479 29.375 31.823 0.053 0.000 0.186 15 V HN 2.212 nan 8.190 nan 0.000 0.077 16 N N 1.336 120.045 118.700 0.014 0.000 2.597 16 N HA -0.104 4.636 4.740 -0.000 0.000 0.306 16 N C 0.011 175.525 175.510 0.006 0.000 1.337 16 N CA 1.349 54.400 53.050 0.001 0.000 0.850 16 N CB -0.330 38.154 38.487 -0.005 0.000 1.032 16 N HN 1.100 nan 8.380 nan 0.000 0.511 17 S N -0.176 115.523 115.700 -0.001 0.000 3.605 17 S HA 0.798 5.268 4.470 -0.000 0.000 0.301 17 S C 0.030 174.627 174.600 -0.004 0.000 1.083 17 S CA -0.147 58.053 58.200 -0.000 0.000 1.109 17 S CB 1.420 64.619 63.200 -0.001 0.000 1.364 17 S HN 0.577 nan 8.310 nan 0.000 0.758 18 V N -0.665 119.246 119.914 -0.004 0.000 3.103 18 V HA 0.691 4.811 4.120 -0.000 0.000 0.311 18 V C -0.641 175.450 176.094 -0.006 0.000 1.322 18 V CA -1.469 60.828 62.300 -0.005 0.000 1.063 18 V CB 0.750 32.571 31.823 -0.004 0.000 1.090 18 V HN 1.002 nan 8.190 nan 0.000 0.462 19 I N -0.445 120.122 120.570 -0.005 0.000 2.754 19 I HA 0.508 4.678 4.170 -0.000 0.000 0.285 19 I C 0.126 176.240 176.117 -0.005 0.000 1.166 19 I CA -0.173 61.124 61.300 -0.005 0.000 1.417 19 I CB 0.435 38.433 38.000 -0.005 0.000 1.382 19 I HN 0.897 nan 8.210 nan 0.000 0.588 20 R N 6.089 126.586 120.500 -0.005 0.000 2.360 20 R HA 0.486 4.826 4.340 -0.000 0.000 0.318 20 R C -0.889 175.409 176.300 -0.004 0.000 0.950 20 R CA -0.710 55.387 56.100 -0.004 0.000 0.837 20 R CB 1.103 31.400 30.300 -0.005 0.000 1.165 20 R HN 0.805 nan 8.270 nan 0.000 0.458 21 R N 1.739 122.238 120.500 -0.003 0.000 2.536 21 R HA 0.481 4.821 4.340 -0.000 0.000 0.279 21 R C -0.232 176.067 176.300 -0.002 0.000 1.001 21 R CA -0.727 55.371 56.100 -0.003 0.000 1.027 21 R CB 1.931 32.230 30.300 -0.002 0.000 1.096 21 R HN 0.732 nan 8.270 nan 0.000 0.502 22 G N 1.855 110.653 108.800 -0.002 0.000 2.753 22 G HA2 0.266 4.226 3.960 -0.000 0.000 0.282 22 G HA3 0.266 4.226 3.960 -0.000 0.000 0.282 22 G C -0.982 173.917 174.900 -0.002 0.000 1.512 22 G CA -0.657 44.442 45.100 -0.002 0.000 1.076 22 G HN 0.546 nan 8.290 nan 0.000 0.545 23 K N 1.184 121.584 120.400 -0.001 0.000 2.168 23 K HA 0.917 5.237 4.320 -0.000 0.000 0.239 23 K C -0.317 176.282 176.600 -0.001 0.000 0.999 23 K CA -0.670 55.616 56.287 -0.001 0.000 0.900 23 K CB 2.311 34.810 32.500 -0.001 0.000 1.111 23 K HN 0.597 nan 8.250 nan 0.000 0.452 24 A N 0.673 123.492 122.820 -0.001 0.000 2.530 24 A HA 0.551 4.871 4.320 -0.000 0.000 0.288 24 A C -0.448 177.135 177.584 -0.001 0.000 1.172 24 A CA -0.745 51.291 52.037 -0.001 0.000 0.733 24 A CB 1.179 20.178 19.000 -0.001 0.000 1.320 24 A HN 0.917 nan 8.150 nan 0.000 0.419 25 R N -1.738 118.761 120.500 -0.001 0.000 3.994 25 R HA -0.191 4.149 4.340 -0.000 0.000 0.403 25 R C 0.654 176.954 176.300 -0.001 0.000 1.126 25 R CA 0.653 56.753 56.100 -0.001 0.000 1.143 25 R CB -2.325 27.975 30.300 -0.001 0.000 1.695 25 R HN 1.880 nan 8.270 nan 0.000 0.555 26 A N 2.864 125.684 122.820 -0.001 0.000 2.547 26 A HA 0.018 4.338 4.320 -0.000 0.000 0.269 26 A C 0.198 177.782 177.584 -0.000 0.000 1.041 26 A CA 1.292 53.329 52.037 -0.001 0.000 0.855 26 A CB -0.187 18.813 19.000 -0.000 0.000 0.934 26 A HN 0.384 nan 8.150 nan 0.000 0.521 27 D N 0.505 120.905 120.400 -0.000 0.000 10.050 27 D HA -0.054 4.586 4.640 -0.000 0.000 0.307 27 D C 0.306 176.606 176.300 -0.000 0.000 2.837 27 D CA 1.567 55.567 54.000 -0.000 0.000 2.563 27 D CB -0.899 39.901 40.800 -0.000 0.000 1.087 27 D HN 1.170 nan 8.370 nan 0.000 0.825 28 G N 0.283 109.083 108.800 -0.000 0.000 3.085 28 G HA2 0.666 4.626 3.960 -0.000 0.000 0.264 28 G HA3 0.666 4.626 3.960 -0.000 0.000 0.264 28 G C 0.339 175.238 174.900 -0.000 0.000 1.206 28 G CA -0.113 44.987 45.100 -0.000 0.000 0.809 28 G HN 0.719 nan 8.290 nan 0.000 0.592 29 G N -0.207 108.593 108.800 -0.000 0.000 2.459 29 G HA2 0.377 4.337 3.960 -0.000 0.000 0.290 29 G HA3 0.377 4.337 3.960 -0.000 0.000 0.290 29 G C 1.119 176.019 174.900 -0.000 0.000 0.646 29 G CA 1.073 46.173 45.100 -0.000 0.000 2.078 29 G HN 1.619 nan 8.290 nan 0.000 0.508 30 V N 0.148 120.062 119.914 -0.000 0.000 1.453 30 V HA -0.244 3.876 4.120 -0.000 0.000 0.040 30 V C 1.313 177.407 176.094 -0.000 0.000 1.460 30 V CA 2.147 64.447 62.300 -0.000 0.000 2.285 30 V CB -1.749 30.074 31.823 -0.000 0.000 1.629 30 V HN 2.005 nan 8.190 nan 0.000 0.876 31 G N -0.556 108.244 108.800 -0.000 0.000 2.658 31 G HA2 0.566 4.526 3.960 -0.000 0.000 0.301 31 G HA3 0.566 4.526 3.960 -0.000 0.000 0.301 31 G C -0.290 174.610 174.900 -0.000 0.000 1.481 31 G CA -0.156 44.944 45.100 -0.000 0.000 0.931 31 G HN 0.386 nan 8.290 nan 0.000 0.573 32 R N 1.526 122.026 120.500 -0.000 0.000 0.731 32 R HA 0.411 4.751 4.340 -0.000 0.000 0.058 32 R C 0.839 177.139 176.300 -0.000 0.000 0.705 32 R CA 0.161 56.261 56.100 -0.000 0.000 2.145 32 R CB -0.553 29.746 30.300 -0.000 0.000 0.622 32 R HN 0.339 nan 8.270 nan 0.000 0.779 33 K N -0.270 120.130 120.400 -0.000 0.000 2.242 33 K HA 0.196 4.516 4.320 -0.000 0.000 0.200 33 K C 0.662 177.261 176.600 -0.001 0.000 1.050 33 K CA 0.751 57.038 56.287 -0.001 0.000 0.981 33 K CB 0.144 32.643 32.500 -0.001 0.000 0.795 33 K HN 0.678 nan 8.250 nan 0.000 0.477 34 T N -1.592 112.962 114.554 -0.001 0.000 2.652 34 T HA -0.017 4.333 4.350 -0.000 0.000 0.220 34 T C -1.576 173.123 174.700 -0.001 0.000 2.326 34 T CA -0.515 61.584 62.100 -0.001 0.000 0.968 34 T CB 0.066 68.933 68.868 -0.001 0.000 2.427 34 T HN -0.071 nan 8.240 nan 0.000 0.334 35 T N 1.223 115.776 114.554 -0.001 0.000 2.786 35 T HA 0.646 4.996 4.350 -0.000 0.000 0.283 35 T C 0.223 174.923 174.700 -0.001 0.000 0.992 35 T CA 0.170 62.270 62.100 -0.001 0.000 0.954 35 T CB 0.795 69.662 68.868 -0.001 0.000 0.934 35 T HN 0.881 nan 8.240 nan 0.000 0.440 36 G N 2.732 111.531 108.800 -0.001 0.000 2.451 36 G HA2 0.683 4.643 3.960 -0.000 0.000 0.303 36 G HA3 0.683 4.643 3.960 -0.000 0.000 0.303 36 G C -0.482 174.417 174.900 -0.001 0.000 1.166 36 G CA -0.718 44.381 45.100 -0.001 0.000 0.884 36 G HN 0.790 nan 8.290 nan 0.000 0.514 37 I N -0.027 120.542 120.570 -0.001 0.000 2.433 37 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 37 I C 0.842 176.958 176.117 -0.002 0.000 1.001 37 I CA -0.880 60.419 61.300 -0.002 0.000 1.119 37 I CB 2.360 40.358 38.000 -0.002 0.000 1.289 37 I HN 0.571 nan 8.210 nan 0.000 0.438 38 T N 0.016 114.569 114.554 -0.002 0.000 2.975 38 T HA 0.323 4.673 4.350 -0.000 0.000 0.261 38 T C 0.795 175.494 174.700 -0.002 0.000 0.984 38 T CA -0.140 61.959 62.100 -0.002 0.000 0.911 38 T CB 0.318 69.185 68.868 -0.002 0.000 1.127 38 T HN 0.552 nan 8.240 nan 0.000 0.514 39 K N 1.019 121.417 120.400 -0.002 0.000 3.861 39 K HA 0.613 4.933 4.320 -0.000 0.000 0.225 39 K C -0.522 176.076 176.600 -0.003 0.000 1.097 39 K CA -0.990 55.296 56.287 -0.003 0.000 1.792 39 K CB 0.266 32.764 32.500 -0.003 0.000 2.642 39 K HN 0.069 nan 8.250 nan 0.000 0.702 40 R N -0.070 120.428 120.500 -0.003 0.000 1.245 40 R HA -0.156 4.184 4.340 -0.000 0.000 0.421 40 R C -0.434 175.864 176.300 -0.004 0.000 1.297 40 R CA 0.264 56.362 56.100 -0.003 0.000 0.855 40 R CB -1.127 29.171 30.300 -0.003 0.000 2.846 40 R HN 0.517 nan 8.270 nan 0.000 0.507 41 V N -0.008 119.903 119.914 -0.004 0.000 5.989 41 V HA 0.654 4.774 4.120 -0.000 0.000 0.079 41 V C -0.512 175.579 176.094 -0.006 0.000 0.875 41 V CA 0.488 62.785 62.300 -0.005 0.000 1.165 41 V CB 0.713 32.533 31.823 -0.005 0.000 2.011 41 V HN 0.705 nan 8.190 nan 0.000 0.555 42 Q N -0.566 119.230 119.800 -0.006 0.000 3.088 42 Q HA 0.555 4.895 4.340 -0.000 0.000 0.191 42 Q C -1.380 174.615 176.000 -0.009 0.000 1.011 42 Q CA -0.238 55.560 55.803 -0.007 0.000 1.124 42 Q CB 1.428 30.162 28.738 -0.007 0.000 2.015 42 Q HN 0.759 nan 8.270 nan 0.000 0.556 43 R N 0.742 121.236 120.500 -0.010 0.000 2.906 43 R HA 0.978 5.318 4.340 -0.000 0.000 0.258 43 R C -1.240 175.051 176.300 -0.015 0.000 1.156 43 R CA -0.591 55.501 56.100 -0.013 0.000 0.996 43 R CB 1.514 31.806 30.300 -0.013 0.000 1.259 43 R HN 0.508 nan 8.270 nan 0.000 0.462 44 A N 0.524 123.331 122.820 -0.021 0.000 2.443 44 A HA 0.739 5.059 4.320 -0.000 0.000 0.278 44 A C -1.391 176.173 177.584 -0.033 0.000 1.252 44 A CA -0.708 51.313 52.037 -0.026 0.000 0.816 44 A CB 1.466 20.444 19.000 -0.036 0.000 1.369 44 A HN 0.596 nan 8.150 nan 0.000 0.446 45 N N 0.041 118.716 118.700 -0.042 0.000 2.655 45 N HA 0.425 5.165 4.740 -0.000 0.000 0.277 45 N C -0.877 174.531 175.510 -0.170 0.000 1.177 45 N CA -0.250 52.764 53.050 -0.061 0.000 0.882 45 N CB 1.076 39.564 38.487 0.001 0.000 1.481 45 N HN 0.583 nan 8.380 nan 0.000 0.547 46 L N 1.428 122.419 121.223 -0.387 0.000 2.970 46 L HA 0.622 4.962 4.340 -0.000 0.000 0.214 46 L C 0.914 176.871 176.870 -1.523 0.000 1.317 46 L CA -0.723 53.494 54.840 -1.038 0.000 1.187 46 L CB 0.497 42.234 42.059 -0.537 0.000 2.155 46 L HN 0.521 nan 8.230 nan 0.000 0.554 47 H N -1.383 117.676 119.070 -0.018 0.000 5.194 47 H HA 0.475 5.031 4.556 -0.000 0.000 0.204 47 H C -0.891 174.502 175.328 0.108 0.000 1.296 47 H CA -0.549 55.518 56.048 0.033 0.000 0.194 47 H CB 1.602 31.377 29.762 0.022 0.000 1.611 47 H HN 0.313 nan 8.280 nan 0.000 0.340 48 K N 0.334 120.949 120.400 0.359 0.000 2.597 48 K HA 0.378 4.698 4.320 -0.000 0.000 0.278 48 K C -1.736 175.202 176.600 0.563 0.000 0.984 48 K CA -0.493 56.045 56.287 0.418 0.000 0.775 48 K CB 2.950 35.585 32.500 0.226 0.000 1.465 48 K HN 0.613 nan 8.250 nan 0.000 0.351 49 K N -0.041 120.530 120.400 0.285 0.000 2.685 49 K HA 0.730 5.050 4.320 -0.000 0.000 0.290 49 K C -2.222 174.306 176.600 -0.120 0.000 1.018 49 K CA -0.783 55.545 56.287 0.070 0.000 0.860 49 K CB 1.576 33.964 32.500 -0.187 0.000 1.498 49 K HN 0.691 nan 8.250 nan 0.000 0.390 50 A N 1.632 124.386 122.820 -0.110 0.000 2.608 50 A HA 0.547 4.867 4.320 -0.000 0.000 0.292 50 A C -1.313 176.217 177.584 -0.090 0.000 1.066 50 A CA -1.038 50.933 52.037 -0.109 0.000 0.676 50 A CB 0.829 19.798 19.000 -0.050 0.000 1.277 50 A HN 0.651 nan 8.150 nan 0.000 0.413 51 I N 2.199 122.717 120.570 -0.087 0.000 2.517 51 I HA 0.265 4.435 4.170 -0.000 0.000 0.285 51 I C 0.632 176.730 176.117 -0.032 0.000 1.106 51 I CA 0.049 61.311 61.300 -0.064 0.000 1.402 51 I CB 0.023 37.984 38.000 -0.064 0.000 1.399 51 I HN 0.527 nan 8.210 nan 0.000 0.535 52 R N 5.845 126.333 120.500 -0.020 0.000 3.080 52 R HA 0.693 5.033 4.340 -0.000 0.000 0.248 52 R C -0.701 175.597 176.300 -0.003 0.000 1.324 52 R CA -0.944 55.153 56.100 -0.006 0.000 1.036 52 R CB 1.227 31.532 30.300 0.008 0.000 1.360 52 R HN 0.638 nan 8.270 nan 0.000 0.479 53 E N 0.301 120.502 120.200 0.003 0.000 2.435 53 E HA 0.387 4.737 4.350 -0.000 0.000 0.277 53 E C -1.208 175.397 176.600 0.008 0.000 1.106 53 E CA -0.957 55.446 56.400 0.004 0.000 0.868 53 E CB 1.709 31.408 29.700 -0.001 0.000 1.454 53 E HN 0.422 nan 8.360 nan 0.000 0.452 54 N N -1.049 117.656 118.700 0.008 0.000 2.935 54 N HA 0.199 4.939 4.740 -0.000 0.000 0.248 54 N C 0.589 176.103 175.510 0.007 0.000 1.276 54 N CA 0.496 53.551 53.050 0.009 0.000 0.906 54 N CB 1.542 40.038 38.487 0.015 0.000 1.564 54 N HN 0.791 nan 8.380 nan 0.000 0.500 55 G N 0.993 109.796 108.800 0.005 0.000 2.494 55 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.252 55 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.252 55 G C 0.135 175.036 174.900 0.002 0.000 1.025 55 G CA 2.335 47.438 45.100 0.005 0.000 0.638 55 G HN 1.359 nan 8.290 nan 0.000 0.544 56 Q N -3.706 116.095 119.800 0.002 0.000 2.930 56 Q HA 0.282 4.622 4.340 -0.000 0.000 0.327 56 Q C -0.599 175.401 176.000 -0.001 0.000 0.781 56 Q CA -0.494 55.308 55.803 -0.000 0.000 1.009 56 Q CB -0.001 28.737 28.738 -0.000 0.000 1.304 56 Q HN 0.788 nan 8.270 nan 0.000 0.487 57 V N 1.488 121.401 119.914 -0.003 0.000 2.673 57 V HA 0.238 4.358 4.120 -0.000 0.000 0.303 57 V C 0.208 176.300 176.094 -0.004 0.000 1.046 57 V CA 0.765 63.062 62.300 -0.005 0.000 1.126 57 V CB 0.309 32.128 31.823 -0.007 0.000 0.934 57 V HN 0.592 nan 8.190 nan 0.000 0.487 58 K N 1.800 122.196 120.400 -0.006 0.000 1.829 58 K HA 0.654 4.974 4.320 -0.000 0.000 0.259 58 K C 0.474 177.062 176.600 -0.019 0.000 0.791 58 K CA 0.015 56.298 56.287 -0.007 0.000 0.608 58 K CB 1.909 34.411 32.500 0.003 0.000 2.080 58 K HN 0.678 nan 8.250 nan 0.000 0.695 59 T N -3.038 111.500 114.554 -0.025 0.000 3.853 59 T HA 0.077 4.427 4.350 -0.000 0.000 0.296 59 T C 0.449 175.110 174.700 -0.065 0.000 0.928 59 T CA 0.357 62.423 62.100 -0.055 0.000 1.190 59 T CB -0.866 67.955 68.868 -0.079 0.000 1.066 59 T HN 0.913 nan 8.240 nan 0.000 0.458 60 V N -0.003 119.883 119.914 -0.046 0.000 3.899 60 V HA -0.194 3.926 4.120 -0.000 0.000 0.536 60 V C 0.136 176.208 176.094 -0.037 0.000 1.067 60 V CA -0.150 62.150 62.300 0.001 0.000 2.145 60 V CB -1.062 30.796 31.823 0.060 0.000 2.414 60 V HN 0.700 nan 8.190 nan 0.000 0.525 61 W N 2.600 123.911 121.300 0.018 0.000 2.129 61 W HA 0.687 5.347 4.660 -0.000 0.000 0.349 61 W C 0.297 176.828 176.519 0.020 0.000 1.279 61 W CA 0.150 57.510 57.345 0.024 0.000 1.306 61 W CB 0.599 30.079 29.460 0.033 0.000 1.140 61 W HN 0.834 nan 8.180 nan 0.000 0.613 62 L N 2.552 123.946 121.223 0.286 0.000 2.620 62 L HA 0.231 4.571 4.340 -0.000 0.000 0.261 62 L C -0.242 176.727 176.870 0.166 0.000 0.978 62 L CA -0.401 54.540 54.840 0.167 0.000 0.897 62 L CB 0.888 43.000 42.059 0.089 0.000 1.207 62 L HN 0.344 nan 8.230 nan 0.000 0.425 63 S N 2.633 118.410 115.700 0.128 0.000 2.510 63 S HA 0.502 4.972 4.470 -0.000 0.000 0.279 63 S C 1.538 176.184 174.600 0.077 0.000 1.284 63 S CA -0.069 58.191 58.200 0.100 0.000 1.059 63 S CB 1.507 64.706 63.200 -0.001 0.000 0.901 63 S HN 0.882 nan 8.310 nan 0.000 0.491 64 A N 4.258 127.131 122.820 0.089 0.000 1.893 64 A HA -0.318 4.002 4.320 -0.000 0.000 0.222 64 A C 1.846 179.458 177.584 0.047 0.000 1.309 64 A CA 2.543 54.619 52.037 0.066 0.000 0.681 64 A CB -1.773 17.267 19.000 0.065 0.000 0.842 64 A HN 0.884 nan 8.150 nan 0.000 0.468 65 N N -0.223 118.498 118.700 0.036 0.000 2.659 65 N HA 0.079 4.819 4.740 -0.000 0.000 0.194 65 N C 0.945 176.464 175.510 0.015 0.000 1.140 65 N CA 1.212 54.273 53.050 0.018 0.000 0.936 65 N CB -0.196 38.292 38.487 0.002 0.000 0.970 65 N HN 0.630 nan 8.380 nan 0.000 0.449 66 A N -0.844 121.994 122.820 0.029 0.000 1.977 66 A HA 0.256 4.576 4.320 -0.000 0.000 0.197 66 A C 1.608 179.227 177.584 0.060 0.000 1.554 66 A CA -0.346 51.713 52.037 0.038 0.000 1.037 66 A CB -0.208 18.811 19.000 0.031 0.000 1.083 66 A HN 0.225 nan 8.150 nan 0.000 0.471 67 L N -0.172 121.084 121.223 0.056 0.000 2.275 67 L HA -0.024 4.316 4.340 -0.000 0.000 0.215 67 L C 2.379 179.281 176.870 0.052 0.000 1.119 67 L CA 1.679 56.552 54.840 0.054 0.000 0.790 67 L CB -0.179 41.912 42.059 0.052 0.000 0.919 67 L HN 0.528 nan 8.230 nan 0.000 0.443 68 R N -1.016 119.515 120.500 0.051 0.000 2.052 68 R HA -0.110 4.230 4.340 -0.000 0.000 0.226 68 R C 2.145 178.486 176.300 0.069 0.000 1.145 68 R CA 1.806 57.935 56.100 0.049 0.000 0.952 68 R CB -0.453 29.871 30.300 0.040 0.000 0.847 68 R HN 0.183 nan 8.270 nan 0.000 0.431 69 T N 1.625 116.227 114.554 0.080 0.000 2.555 69 T HA -0.181 4.169 4.350 -0.000 0.000 0.264 69 T C 1.769 176.592 174.700 0.204 0.000 1.083 69 T CA 1.687 63.870 62.100 0.138 0.000 1.179 69 T CB -0.400 68.523 68.868 0.092 0.000 0.863 69 T HN 0.192 nan 8.240 nan 0.000 0.412 70 L N 1.206 122.538 121.223 0.183 0.000 2.064 70 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 70 L C 2.825 179.737 176.870 0.069 0.000 1.077 70 L CA 2.018 56.944 54.840 0.143 0.000 0.766 70 L CB -0.605 41.514 42.059 0.102 0.000 0.890 70 L HN 0.482 nan 8.230 nan 0.000 0.435 71 S N -0.638 115.099 115.700 0.061 0.000 2.380 71 S HA -0.223 4.247 4.470 -0.000 0.000 0.229 71 S C 1.789 176.403 174.600 0.023 0.000 1.043 71 S CA 1.146 59.367 58.200 0.035 0.000 1.038 71 S CB -0.200 63.021 63.200 0.035 0.000 0.872 71 S HN 0.325 nan 8.310 nan 0.000 0.456 72 K N 2.033 122.457 120.400 0.040 0.000 2.118 72 K HA 0.315 4.635 4.320 -0.000 0.000 0.204 72 K C 1.382 177.966 176.600 -0.027 0.000 1.049 72 K CA 0.915 57.216 56.287 0.022 0.000 1.016 72 K CB -1.465 31.068 32.500 0.054 0.000 1.204 72 K HN 0.417 nan 8.250 nan 0.000 0.456 73 G N 3.614 112.378 108.800 -0.060 0.000 2.372 73 G HA2 0.377 4.337 3.960 -0.000 0.000 0.283 73 G HA3 0.377 4.337 3.960 -0.000 0.000 0.283 73 G C -2.500 172.131 174.900 -0.448 0.000 1.177 73 G CA -1.012 43.931 45.100 -0.261 0.000 0.842 73 G HN 0.088 nan 8.290 nan 0.000 0.503 74 P HA 0.218 nan 4.420 nan 0.000 0.284 74 P C -1.375 175.627 177.300 -0.497 0.000 1.253 74 P CA -0.476 62.453 63.100 -0.285 0.000 0.800 74 P CB 1.121 32.739 31.700 -0.138 0.000 0.961 75 Y N 2.367 122.669 120.300 0.004 0.000 2.635 75 Y HA 0.279 4.829 4.550 -0.000 0.000 0.373 75 Y C 1.412 177.314 175.900 0.004 0.000 1.000 75 Y CA -0.190 57.911 58.100 0.003 0.000 1.219 75 Y CB 0.401 38.862 38.460 0.003 0.000 1.294 75 Y HN 0.487 nan 8.280 nan 0.000 0.612 76 K N -1.337 119.104 120.400 0.069 0.000 2.945 76 K HA -0.121 4.199 4.320 -0.000 0.000 0.418 76 K C 0.892 177.515 176.600 0.037 0.000 0.442 76 K CA 0.836 57.153 56.287 0.049 0.000 1.845 76 K CB -1.369 31.171 32.500 0.066 0.000 0.790 76 K HN 0.569 nan 8.250 nan 0.000 0.413 77 G N 1.638 110.471 108.800 0.055 0.000 2.356 77 G HA2 0.540 4.500 3.960 -0.000 0.000 0.298 77 G HA3 0.540 4.500 3.960 -0.000 0.000 0.298 77 G C -0.705 174.211 174.900 0.026 0.000 1.145 77 G CA -0.448 44.678 45.100 0.043 0.000 0.850 77 G HN 0.128 nan 8.290 nan 0.000 0.487 78 I N 1.638 122.216 120.570 0.013 0.000 2.392 78 I HA 0.330 4.500 4.170 -0.000 0.000 0.295 78 I C 0.089 176.209 176.117 0.004 0.000 0.985 78 I CA -0.657 60.643 61.300 -0.000 0.000 1.221 78 I CB 1.654 39.649 38.000 -0.008 0.000 1.366 78 I HN 0.408 nan 8.210 nan 0.000 0.467 79 E N 0.000 120.200 120.200 0.000 0.000 2.725 79 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 79 E CA 0.000 56.403 56.400 0.004 0.000 0.976 79 E CB 0.000 29.701 29.700 0.003 0.000 0.812 79 E HN 0.000 nan 8.360 nan 0.000 0.440