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 1hh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADVVTYENKK GNVTFDHKAH AEKLGCDACH EGTPAKIAID KKSAHKDACK DATA SEQUENCE TCHKSNNGPT KCGGCHIK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.542 177.584 -0.070 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.091 0.000 0.836 1 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 2 D N -0.678 119.711 120.400 -0.019 0.000 2.213 2 D HA 0.201 4.842 4.640 0.002 0.000 0.205 2 D C 0.313 176.594 176.300 -0.033 0.000 0.961 2 D CA 1.578 55.589 54.000 0.018 0.000 0.853 2 D CB 0.441 41.245 40.800 0.006 0.000 0.967 2 D HN 0.301 nan 8.370 nan 0.000 0.496 3 V N 1.189 121.067 119.914 -0.060 0.000 2.638 3 V HA 0.379 4.499 4.120 0.002 0.000 0.306 3 V C -0.272 175.769 176.094 -0.090 0.000 1.052 3 V CA -0.826 61.427 62.300 -0.078 0.000 0.885 3 V CB 2.855 34.651 31.823 -0.045 0.000 0.999 3 V HN -0.278 nan 8.190 nan 0.000 0.424 4 V N 3.127 122.985 119.914 -0.093 0.000 2.588 4 V HA 0.685 4.806 4.120 0.002 0.000 0.304 4 V C 0.008 175.952 176.094 -0.250 0.000 1.042 4 V CA -0.484 61.711 62.300 -0.175 0.000 0.877 4 V CB 2.407 34.134 31.823 -0.161 0.000 0.996 4 V HN 1.024 nan 8.190 nan 0.000 0.425 5 T N 0.990 115.356 114.554 -0.312 0.000 2.807 5 T HA 0.682 5.033 4.350 0.002 0.000 0.279 5 T C -1.092 173.411 174.700 -0.330 0.000 0.993 5 T CA -0.521 61.445 62.100 -0.223 0.000 0.970 5 T CB 0.955 69.780 68.868 -0.072 0.000 0.950 5 T HN 0.366 nan 8.240 nan 0.000 0.441 6 Y N 1.252 121.582 120.300 0.050 0.000 2.593 6 Y HA 0.453 5.004 4.550 0.001 0.000 0.331 6 Y C 0.632 176.560 175.900 0.046 0.000 0.986 6 Y CA -1.207 56.914 58.100 0.035 0.000 1.262 6 Y CB 0.727 39.194 38.460 0.013 0.000 1.098 6 Y HN 0.765 nan 8.280 nan 0.000 0.506 7 E N 3.498 123.780 120.200 0.136 0.000 2.344 7 E HA 0.254 4.605 4.350 0.002 0.000 0.270 7 E C -0.749 175.923 176.600 0.121 0.000 1.021 7 E CA 0.088 56.552 56.400 0.107 0.000 0.887 7 E CB 0.328 30.066 29.700 0.063 0.000 0.997 7 E HN 0.787 nan 8.360 nan 0.000 0.429 8 N N 2.341 121.114 118.700 0.122 0.000 2.927 8 N HA 0.244 4.985 4.740 0.002 0.000 0.248 8 N C -0.159 175.400 175.510 0.082 0.000 1.443 8 N CA -0.877 52.237 53.050 0.107 0.000 0.870 8 N CB 0.780 39.353 38.487 0.144 0.000 1.444 8 N HN 0.083 nan 8.380 nan 0.000 0.519 9 K N 0.236 120.664 120.400 0.046 0.000 2.026 9 K HA -0.126 4.195 4.320 0.002 0.000 0.208 9 K C 1.338 177.939 176.600 0.001 0.000 1.048 9 K CA 1.480 57.779 56.287 0.020 0.000 0.929 9 K CB -0.389 32.112 32.500 0.003 0.000 0.713 9 K HN 0.618 nan 8.250 nan 0.000 0.439 10 K N 0.449 120.821 120.400 -0.047 0.000 2.362 10 K HA -0.070 4.251 4.320 0.002 0.000 0.200 10 K C -0.089 176.489 176.600 -0.036 0.000 1.046 10 K CA 0.916 57.109 56.287 -0.156 0.000 0.952 10 K CB -0.025 32.167 32.500 -0.514 0.000 0.753 10 K HN 0.325 nan 8.250 nan 0.000 0.466 11 G N 0.537 109.408 108.800 0.118 0.000 2.760 11 G HA2 -0.095 3.866 3.960 0.002 0.000 0.540 11 G HA3 -0.095 3.866 3.960 0.002 0.000 0.540 11 G C -1.575 173.493 174.900 0.279 0.000 1.476 11 G CA -0.885 44.326 45.100 0.185 0.000 0.949 11 G HN 0.159 nan 8.290 nan 0.000 0.633 12 N N -0.649 118.156 118.700 0.174 0.000 2.356 12 N HA 0.269 5.010 4.740 0.002 0.000 0.252 12 N C 0.461 176.055 175.510 0.139 0.000 1.241 12 N CA 0.189 53.332 53.050 0.155 0.000 0.861 12 N CB 1.203 39.752 38.487 0.103 0.000 1.075 12 N HN 0.554 nan 8.380 nan 0.000 0.461 13 V N 1.919 121.922 119.914 0.150 0.000 2.398 13 V HA 0.298 4.419 4.120 0.002 0.000 0.286 13 V C 0.286 176.505 176.094 0.208 0.000 1.026 13 V CA -0.646 61.731 62.300 0.129 0.000 0.868 13 V CB 1.621 33.489 31.823 0.076 0.000 0.982 13 V HN 0.575 nan 8.190 nan 0.000 0.443 14 T N 6.157 120.814 114.554 0.172 0.000 2.743 14 T HA 0.401 4.752 4.350 0.002 0.000 0.292 14 T C -0.638 174.230 174.700 0.280 0.000 0.972 14 T CA -0.027 62.172 62.100 0.165 0.000 0.967 14 T CB 0.214 69.145 68.868 0.105 0.000 0.926 14 T HN 0.435 nan 8.240 nan 0.000 0.459 15 F N 4.408 124.419 119.950 0.103 0.000 2.313 15 F HA 0.332 4.860 4.527 0.001 0.000 0.369 15 F C 0.044 175.910 175.800 0.110 0.000 1.109 15 F CA -2.103 55.976 58.000 0.132 0.000 1.132 15 F CB 0.509 39.640 39.000 0.218 0.000 1.291 15 F HN 0.356 nan 8.300 nan 0.000 0.496 16 D N 5.187 125.545 120.400 -0.069 0.000 2.470 16 D HA -0.010 4.631 4.640 0.002 0.000 0.226 16 D C 1.499 177.560 176.300 -0.397 0.000 1.196 16 D CA 0.418 54.331 54.000 -0.145 0.000 0.979 16 D CB -0.110 40.709 40.800 0.033 0.000 1.059 16 D HN 0.750 nan 8.370 nan 0.000 0.515 17 H N 3.669 122.250 119.070 -0.816 0.000 2.352 17 H HA -0.150 4.406 4.556 0.001 0.000 0.299 17 H C 1.680 176.857 175.328 -0.251 0.000 1.097 17 H CA 1.576 57.156 56.048 -0.781 0.000 1.311 17 H CB 0.573 30.041 29.762 -0.490 0.000 1.377 17 H HN 0.356 nan 8.280 nan 0.000 0.504 18 K N 0.270 120.594 120.400 -0.126 0.000 2.026 18 K HA -0.099 4.222 4.320 0.002 0.000 0.208 18 K C 2.383 178.934 176.600 -0.082 0.000 1.048 18 K CA 1.106 57.338 56.287 -0.091 0.000 0.929 18 K CB -0.144 32.340 32.500 -0.027 0.000 0.713 18 K HN 0.260 nan 8.250 nan 0.000 0.439 19 A N 0.657 123.446 122.820 -0.051 0.000 1.877 19 A HA -0.199 4.122 4.320 0.002 0.000 0.216 19 A C 1.779 179.336 177.584 -0.045 0.000 1.186 19 A CA 1.858 53.871 52.037 -0.040 0.000 0.620 19 A CB -0.938 18.043 19.000 -0.031 0.000 0.822 19 A HN 0.462 nan 8.150 nan 0.000 0.443 20 H N -0.338 118.671 119.070 -0.102 0.000 2.353 20 H HA 0.034 4.591 4.556 0.002 0.000 0.300 20 H C 2.451 177.741 175.328 -0.064 0.000 1.090 20 H CA 1.738 57.767 56.048 -0.032 0.000 1.327 20 H CB -0.258 29.535 29.762 0.052 0.000 1.383 20 H HN 0.511 nan 8.280 nan 0.000 0.508 21 A N 0.577 123.378 122.820 -0.032 0.000 1.933 21 A HA -0.237 4.084 4.320 0.002 0.000 0.218 21 A C 2.215 179.782 177.584 -0.029 0.000 1.175 21 A CA 1.850 53.847 52.037 -0.066 0.000 0.628 21 A CB -0.457 18.440 19.000 -0.171 0.000 0.814 21 A HN 0.582 nan 8.150 nan 0.000 0.444 22 E N -0.140 120.038 120.200 -0.036 0.000 2.150 22 E HA -0.189 4.162 4.350 0.002 0.000 0.193 22 E C 1.762 178.350 176.600 -0.021 0.000 0.985 22 E CA 1.348 57.732 56.400 -0.026 0.000 0.814 22 E CB -0.040 29.642 29.700 -0.031 0.000 0.752 22 E HN 0.666 nan 8.360 nan 0.000 0.466 23 K N -0.545 119.839 120.400 -0.026 0.000 2.284 23 K HA 0.062 4.383 4.320 0.002 0.000 0.198 23 K C 1.920 178.518 176.600 -0.004 0.000 1.048 23 K CA 0.465 56.737 56.287 -0.025 0.000 0.987 23 K CB 0.403 32.869 32.500 -0.056 0.000 0.800 23 K HN 0.149 nan 8.250 nan 0.000 0.486 24 L N -0.660 120.573 121.223 0.016 0.000 2.577 24 L HA 0.263 4.604 4.340 0.002 0.000 0.225 24 L C 0.652 177.543 176.870 0.035 0.000 1.053 24 L CA 0.018 54.879 54.840 0.035 0.000 0.866 24 L CB 0.482 42.583 42.059 0.069 0.000 1.132 24 L HN 0.235 nan 8.230 nan 0.000 0.486 25 G N -1.050 107.770 108.800 0.032 0.000 2.692 25 G HA2 -0.188 3.773 3.960 0.002 0.000 0.686 25 G HA3 -0.188 3.773 3.960 0.002 0.000 0.686 25 G C 0.355 175.291 174.900 0.061 0.000 1.243 25 G CA -0.576 44.545 45.100 0.035 0.000 0.782 25 G HN 0.028 nan 8.290 nan 0.000 0.625 26 C N 0.429 119.772 119.300 0.073 0.000 2.398 26 C HA -0.079 4.382 4.460 0.002 0.000 0.276 26 C C 2.526 177.615 174.990 0.165 0.000 1.222 26 C CA 2.023 61.123 59.018 0.138 0.000 1.746 26 C CB -1.124 26.678 27.740 0.104 0.000 2.039 26 C HN 0.990 nan 8.230 nan 0.000 0.470 27 D N 1.531 121.995 120.400 0.107 0.000 2.392 27 D HA 0.067 4.708 4.640 0.002 0.000 0.228 27 D C 1.623 177.963 176.300 0.067 0.000 1.003 27 D CA 0.972 55.027 54.000 0.093 0.000 0.917 27 D CB -0.368 40.469 40.800 0.063 0.000 0.890 27 D HN 0.492 nan 8.370 nan 0.000 0.532 28 A N -0.442 122.417 122.820 0.064 0.000 1.968 28 A HA -0.019 4.302 4.320 0.002 0.000 0.217 28 A C 1.940 179.536 177.584 0.020 0.000 1.169 28 A CA 1.107 53.171 52.037 0.045 0.000 0.638 28 A CB -0.300 18.736 19.000 0.059 0.000 0.812 28 A HN 0.501 nan 8.150 nan 0.000 0.446 29 C N -2.344 116.954 119.300 -0.003 0.000 3.637 29 C HA 0.337 4.798 4.460 0.002 0.000 0.439 29 C C 0.403 175.268 174.990 -0.208 0.000 1.443 29 C CA -0.765 58.181 59.018 -0.120 0.000 2.037 29 C CB -0.654 26.970 27.740 -0.193 0.000 2.957 29 C HN 0.519 nan 8.230 nan 0.000 0.669 30 H N 2.024 121.129 119.070 0.058 0.000 2.476 30 H HA 0.416 4.971 4.556 -0.001 0.000 0.328 30 H C -0.596 174.754 175.328 0.037 0.000 1.073 30 H CA 0.314 56.393 56.048 0.053 0.000 1.229 30 H CB 0.917 30.720 29.762 0.069 0.000 1.432 30 H HN 0.471 nan 8.280 nan 0.000 0.477 31 E N 1.766 122.054 120.200 0.147 0.000 2.174 31 E HA 0.404 4.755 4.350 0.002 0.000 0.282 31 E C 0.718 177.368 176.600 0.084 0.000 0.992 31 E CA -0.350 56.103 56.400 0.088 0.000 0.803 31 E CB 1.802 31.535 29.700 0.054 0.000 1.090 31 E HN 0.924 nan 8.360 nan 0.000 0.396 32 G N 2.985 111.822 108.800 0.063 0.000 2.539 32 G HA2 -0.284 3.677 3.960 0.002 0.000 0.256 32 G HA3 -0.284 3.677 3.960 0.002 0.000 0.256 32 G C -0.082 174.841 174.900 0.039 0.000 1.233 32 G CA -0.387 44.739 45.100 0.044 0.000 0.936 32 G HN 0.505 nan 8.290 nan 0.000 0.571 33 T N 3.908 118.475 114.554 0.021 0.000 2.829 33 T HA 0.441 4.792 4.350 0.002 0.000 0.293 33 T C -1.854 172.832 174.700 -0.024 0.000 0.970 33 T CA 0.280 62.378 62.100 -0.002 0.000 1.168 33 T CB 0.735 69.600 68.868 -0.005 0.000 0.911 33 T HN 0.550 nan 8.240 nan 0.000 0.535 34 P HA 0.326 nan 4.420 nan 0.000 0.260 34 P C -0.829 176.342 177.300 -0.214 0.000 1.185 34 P CA 0.084 62.996 63.100 -0.315 0.000 0.763 34 P CB 0.356 31.803 31.700 -0.422 0.000 0.776 35 A N 2.865 125.619 122.820 -0.111 0.000 2.532 35 A HA 0.548 4.869 4.320 0.002 0.000 0.290 35 A C -0.514 177.141 177.584 0.118 0.000 1.143 35 A CA -0.907 51.133 52.037 0.005 0.000 0.728 35 A CB 1.016 20.039 19.000 0.039 0.000 1.317 35 A HN 0.404 nan 8.150 nan 0.000 0.414 36 K N 0.342 120.792 120.400 0.084 0.000 2.485 36 K HA 0.271 4.592 4.320 0.002 0.000 0.277 36 K C -1.065 175.609 176.600 0.123 0.000 0.990 36 K CA 0.538 56.888 56.287 0.106 0.000 0.994 36 K CB 0.038 32.570 32.500 0.053 0.000 0.906 36 K HN 0.487 nan 8.250 nan 0.000 0.488 37 I N 3.686 124.330 120.570 0.122 0.000 2.382 37 I HA 0.187 4.358 4.170 0.002 0.000 0.286 37 I C -0.077 176.052 176.117 0.020 0.000 1.002 37 I CA -0.846 60.486 61.300 0.054 0.000 1.135 37 I CB 1.727 39.729 38.000 0.003 0.000 1.288 37 I HN 0.674 nan 8.210 nan 0.000 0.448 38 A N 8.217 131.037 122.820 -0.001 0.000 2.515 38 A HA 0.361 4.682 4.320 0.002 0.000 0.263 38 A C -0.230 177.315 177.584 -0.065 0.000 1.096 38 A CA 0.188 52.215 52.037 -0.016 0.000 0.769 38 A CB -0.235 18.753 19.000 -0.019 0.000 1.040 38 A HN 0.512 nan 8.150 nan 0.000 0.505 39 I N 4.293 124.817 120.570 -0.076 0.000 2.362 39 I HA 0.374 4.545 4.170 0.002 0.000 0.289 39 I C -0.419 175.575 176.117 -0.206 0.000 0.994 39 I CA -0.367 60.810 61.300 -0.204 0.000 1.158 39 I CB 1.256 39.031 38.000 -0.374 0.000 1.315 39 I HN 0.869 nan 8.210 nan 0.000 0.451 40 D N 5.243 125.511 120.400 -0.220 0.000 2.636 40 D HA 0.236 4.877 4.640 0.002 0.000 0.275 40 D C 0.597 176.736 176.300 -0.268 0.000 1.130 40 D CA -0.726 53.158 54.000 -0.194 0.000 1.031 40 D CB 1.444 42.170 40.800 -0.124 0.000 1.451 40 D HN 0.310 nan 8.370 nan 0.000 0.505 41 K N 0.261 120.503 120.400 -0.263 0.000 2.034 41 K HA -0.225 4.096 4.320 0.002 0.000 0.214 41 K C 1.610 177.932 176.600 -0.464 0.000 1.051 41 K CA 1.685 57.713 56.287 -0.431 0.000 0.931 41 K CB -0.008 32.321 32.500 -0.284 0.000 0.715 41 K HN 0.340 nan 8.250 nan 0.000 0.446 42 K N 0.229 120.486 120.400 -0.238 0.000 2.026 42 K HA -0.122 4.199 4.320 0.002 0.000 0.208 42 K C 2.397 178.917 176.600 -0.134 0.000 1.048 42 K CA 1.837 58.037 56.287 -0.144 0.000 0.929 42 K CB -0.197 32.251 32.500 -0.086 0.000 0.713 42 K HN 0.337 nan 8.250 nan 0.000 0.439 43 S N 1.124 116.730 115.700 -0.157 0.000 2.368 43 S HA -0.075 4.396 4.470 0.002 0.000 0.224 43 S C 2.350 176.844 174.600 -0.177 0.000 1.029 43 S CA 0.878 58.990 58.200 -0.147 0.000 0.988 43 S CB -0.290 62.820 63.200 -0.151 0.000 0.838 43 S HN 0.296 nan 8.310 nan 0.000 0.462 44 A N 1.842 124.514 122.820 -0.248 0.000 1.933 44 A HA -0.093 4.228 4.320 0.002 0.000 0.218 44 A C 1.941 179.486 177.584 -0.064 0.000 1.175 44 A CA 1.464 53.353 52.037 -0.248 0.000 0.628 44 A CB -1.168 17.626 19.000 -0.343 0.000 0.814 44 A HN 0.816 nan 8.150 nan 0.000 0.444 45 H N -2.134 116.868 119.070 -0.115 0.000 2.556 45 H HA 0.101 4.658 4.556 0.002 0.000 0.268 45 H C 1.350 176.632 175.328 -0.076 0.000 0.996 45 H CA 0.141 56.145 56.048 -0.073 0.000 1.157 45 H CB 0.379 30.119 29.762 -0.037 0.000 1.355 45 H HN 0.189 nan 8.280 nan 0.000 0.597 46 K N 0.067 120.476 120.400 0.015 0.000 2.673 46 K HA 0.062 4.383 4.320 0.002 0.000 0.299 46 K C 0.877 177.435 176.600 -0.070 0.000 0.969 46 K CA -0.242 56.031 56.287 -0.024 0.000 1.151 46 K CB 0.013 32.498 32.500 -0.025 0.000 3.456 46 K HN -0.093 nan 8.250 nan 0.000 1.144 47 D N 1.380 121.737 120.400 -0.071 0.000 2.221 47 D HA -0.101 4.540 4.640 0.002 0.000 0.204 47 D C 1.414 177.641 176.300 -0.121 0.000 0.982 47 D CA 1.175 55.125 54.000 -0.083 0.000 0.857 47 D CB 0.040 40.802 40.800 -0.063 0.000 0.934 47 D HN 0.453 nan 8.370 nan 0.000 0.475 48 A N -0.563 122.166 122.820 -0.152 0.000 2.014 48 A HA -0.054 4.267 4.320 0.002 0.000 0.218 48 A C 2.125 179.542 177.584 -0.279 0.000 1.163 48 A CA 1.120 53.034 52.037 -0.205 0.000 0.652 48 A CB -0.010 18.855 19.000 -0.225 0.000 0.808 48 A HN 0.364 nan 8.150 nan 0.000 0.449 49 C N -3.055 116.072 119.300 -0.287 0.000 3.024 49 C HA 0.267 4.728 4.460 0.002 0.000 0.344 49 C C 2.246 176.930 174.990 -0.511 0.000 2.031 49 C CA 0.333 59.102 59.018 -0.415 0.000 1.998 49 C CB -0.439 27.061 27.740 -0.401 0.000 1.929 49 C HN 0.621 nan 8.230 nan 0.000 0.660 50 K N 1.261 121.479 120.400 -0.304 0.000 2.032 50 K HA -0.190 4.131 4.320 0.002 0.000 0.209 50 K C 1.742 178.275 176.600 -0.111 0.000 1.048 50 K CA 2.295 58.470 56.287 -0.187 0.000 0.927 50 K CB -0.381 32.089 32.500 -0.051 0.000 0.712 50 K HN 0.503 nan 8.250 nan 0.000 0.441 51 T N 0.625 115.125 114.554 -0.090 0.000 2.665 51 T HA -0.255 4.096 4.350 0.002 0.000 0.268 51 T C 1.995 176.683 174.700 -0.019 0.000 1.035 51 T CA 1.521 63.596 62.100 -0.042 0.000 1.151 51 T CB -0.708 68.135 68.868 -0.042 0.000 0.862 51 T HN 0.489 nan 8.240 nan 0.000 0.438 52 C N 1.314 120.587 119.300 -0.045 0.000 2.425 52 C HA -0.098 4.363 4.460 0.002 0.000 0.277 52 C C 2.504 177.575 174.990 0.135 0.000 1.280 52 C CA 0.714 59.749 59.018 0.028 0.000 1.744 52 C CB -1.525 26.232 27.740 0.029 0.000 1.989 52 C HN 0.669 nan 8.230 nan 0.000 0.491 53 H N 0.022 119.108 119.070 0.027 0.000 2.489 53 H HA -0.112 4.446 4.556 0.003 0.000 0.295 53 H C 1.972 177.309 175.328 0.015 0.000 1.082 53 H CA 1.195 57.260 56.048 0.028 0.000 1.295 53 H CB 0.038 29.819 29.762 0.032 0.000 1.380 53 H HN 0.562 nan 8.280 nan 0.000 0.548 54 K N 0.281 120.758 120.400 0.130 0.000 2.442 54 K HA -0.033 4.288 4.320 0.002 0.000 0.198 54 K C 1.521 178.151 176.600 0.050 0.000 1.044 54 K CA 0.883 57.212 56.287 0.069 0.000 0.948 54 K CB 0.317 32.842 32.500 0.041 0.000 0.762 54 K HN 0.105 nan 8.250 nan 0.000 0.472 55 S N 0.221 115.956 115.700 0.058 0.000 2.523 55 S HA 0.049 4.520 4.470 0.002 0.000 0.217 55 S C 0.050 174.669 174.600 0.031 0.000 0.996 55 S CA -0.261 57.962 58.200 0.039 0.000 0.921 55 S CB 0.047 63.269 63.200 0.037 0.000 0.829 55 S HN 0.443 nan 8.310 nan 0.000 0.495 56 N N 0.794 119.515 118.700 0.035 0.000 3.379 56 N HA 0.320 5.061 4.740 0.002 0.000 0.350 56 N C -0.481 175.018 175.510 -0.020 0.000 1.553 56 N CA -0.860 52.194 53.050 0.005 0.000 0.712 56 N CB -0.230 38.257 38.487 0.001 0.000 1.880 56 N HN -0.252 nan 8.380 nan 0.000 0.648 57 N N -1.522 117.149 118.700 -0.049 0.000 2.461 57 N HA 0.194 4.935 4.740 0.002 0.000 0.188 57 N C 0.352 175.787 175.510 -0.125 0.000 1.134 57 N CA 0.223 53.234 53.050 -0.066 0.000 0.878 57 N CB -0.178 38.272 38.487 -0.061 0.000 0.972 57 N HN 0.649 nan 8.380 nan 0.000 0.456 58 G N 1.894 110.578 108.800 -0.194 0.000 2.474 58 G HA2 0.075 4.036 3.960 0.002 0.000 0.233 58 G HA3 0.075 4.036 3.960 0.002 0.000 0.233 58 G C -2.266 172.412 174.900 -0.370 0.000 1.278 58 G CA -0.674 44.116 45.100 -0.517 0.000 0.861 58 G HN 0.052 nan 8.290 nan 0.000 0.567 59 P HA 0.139 nan 4.420 nan 0.000 0.276 59 P C 0.523 177.899 177.300 0.127 0.000 1.235 59 P CA -0.069 62.998 63.100 -0.056 0.000 0.772 59 P CB 1.365 33.059 31.700 -0.010 0.000 0.871 60 T N -0.227 114.375 114.554 0.080 0.000 2.955 60 T HA 0.165 4.515 4.350 0.002 0.000 0.251 60 T C 0.608 175.333 174.700 0.043 0.000 1.002 60 T CA -0.002 62.148 62.100 0.084 0.000 0.970 60 T CB 0.043 68.948 68.868 0.061 0.000 1.091 60 T HN 0.210 nan 8.240 nan 0.000 0.495 61 K N 0.900 121.321 120.400 0.036 0.000 2.270 61 K HA 0.397 4.718 4.320 0.002 0.000 0.276 61 K C 0.932 177.561 176.600 0.048 0.000 1.023 61 K CA -0.489 55.814 56.287 0.027 0.000 0.955 61 K CB 0.633 33.147 32.500 0.022 0.000 0.975 61 K HN 0.096 nan 8.250 nan 0.000 0.471 62 C N 1.650 120.979 119.300 0.048 0.000 2.385 62 C HA -0.163 4.297 4.460 0.002 0.000 0.275 62 C C 2.465 177.551 174.990 0.161 0.000 1.207 62 C CA 1.479 60.564 59.018 0.112 0.000 1.760 62 C CB -1.260 26.516 27.740 0.061 0.000 2.051 62 C HN 1.106 nan 8.230 nan 0.000 0.467 63 G N -0.227 108.632 108.800 0.099 0.000 2.598 63 G HA2 0.177 4.138 3.960 0.002 0.000 0.215 63 G HA3 0.177 4.138 3.960 0.002 0.000 0.215 63 G C 1.618 176.566 174.900 0.079 0.000 1.131 63 G CA 0.938 46.096 45.100 0.096 0.000 0.785 63 G HN 0.627 nan 8.290 nan 0.000 0.539 64 G N -0.343 108.496 108.800 0.065 0.000 2.448 64 G HA2 -0.116 3.844 3.960 0.002 0.000 0.218 64 G HA3 -0.116 3.844 3.960 0.002 0.000 0.218 64 G C 1.556 176.486 174.900 0.051 0.000 1.135 64 G CA 1.353 46.481 45.100 0.046 0.000 0.784 64 G HN 0.456 nan 8.290 nan 0.000 0.543 65 C N -0.767 118.559 119.300 0.042 0.000 2.393 65 C HA 0.308 4.769 4.460 0.002 0.000 0.332 65 C C 0.797 175.742 174.990 -0.076 0.000 1.423 65 C CA -0.656 58.345 59.018 -0.028 0.000 2.097 65 C CB -0.412 27.253 27.740 -0.126 0.000 2.274 65 C HN 0.364 nan 8.230 nan 0.000 0.570 66 H N 2.378 121.499 119.070 0.086 0.000 2.864 66 H HA 0.267 4.824 4.556 0.001 0.000 0.281 66 H C -0.347 175.018 175.328 0.062 0.000 1.093 66 H CA 0.508 56.602 56.048 0.077 0.000 1.453 66 H CB 0.207 30.009 29.762 0.066 0.000 1.462 66 H HN 0.277 nan 8.280 nan 0.000 0.480 67 I N 5.720 126.383 120.570 0.154 0.000 2.330 67 I HA 0.088 4.259 4.170 0.002 0.000 0.289 67 I C 0.716 176.891 176.117 0.097 0.000 1.001 67 I CA -0.657 60.706 61.300 0.105 0.000 1.193 67 I CB 0.866 38.913 38.000 0.078 0.000 1.345 67 I HN 0.678 nan 8.210 nan 0.000 0.461 68 K N 0.000 120.447 120.400 0.078 0.000 0.000 68 K HA 0.000 4.321 4.320 0.002 0.000 0.000 68 K CA 0.000 56.323 56.287 0.059 0.000 0.000 68 K CB 0.000 32.528 32.500 0.047 0.000 0.000 68 K HN 0.000 nan 8.250 nan 0.000 0.000