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 1k52_1_B DATA FIRST_RESID -7 DATA SEQUENCE MHHHHHHAME EVTIKANLIF ANGSTQTAEF KGTFEKATSE AYAYADTLKK DATA SEQUENCE DNGEWTVDVA DGGYTLNIKF AG 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 -7 M HA 0.000 nan 4.480 nan 0.000 0.000 -7 M C 0.000 176.370 176.300 0.117 0.000 0.000 -7 M CA 0.000 55.317 55.300 0.029 0.000 0.000 -7 M CB 0.000 32.536 32.600 -0.106 0.000 0.000 -6 H N -1.037 118.070 119.070 0.062 0.000 2.713 -6 H HA -0.186 4.372 4.556 0.003 0.000 0.311 -6 H C -0.435 174.914 175.328 0.035 0.000 1.175 -6 H CA 0.895 56.959 56.048 0.027 0.000 1.143 -6 H CB -1.804 27.953 29.762 -0.008 0.000 1.434 -6 H HN 0.802 nan 8.280 nan 0.000 0.418 -5 H N 0.942 120.072 119.070 0.100 0.000 3.167 -5 H HA 0.122 4.680 4.556 0.003 0.000 0.306 -5 H C 0.084 175.447 175.328 0.059 0.000 0.965 -5 H CA 1.048 57.119 56.048 0.039 0.000 1.408 -5 H CB 0.251 30.029 29.762 0.027 0.000 1.406 -5 H HN 0.483 nan 8.280 nan 0.000 0.576 -4 H N 4.317 123.068 119.070 -0.532 0.000 2.966 -4 H HA 0.240 4.798 4.556 0.003 0.000 0.347 -4 H C -1.303 173.759 175.328 -0.444 0.000 1.048 -4 H CA -0.752 55.069 56.048 -0.378 0.000 1.295 -4 H CB 0.382 29.986 29.762 -0.263 0.000 1.744 -4 H HN 0.736 nan 8.280 nan 0.000 0.513 -3 H N 4.053 122.743 119.070 -0.633 0.000 2.705 -3 H HA 0.095 4.653 4.556 0.003 0.000 0.291 -3 H C -0.339 174.501 175.328 -0.814 0.000 1.085 -3 H CA -0.346 55.384 56.048 -0.530 0.000 1.357 -3 H CB 0.284 29.909 29.762 -0.229 0.000 1.419 -3 H HN 0.657 nan 8.280 nan 0.000 0.462 -2 H N 2.989 121.630 119.070 -0.715 0.000 2.582 -2 H HA 0.176 4.734 4.556 0.003 0.000 0.345 -2 H C -0.693 174.293 175.328 -0.571 0.000 1.104 -2 H CA -0.006 55.749 56.048 -0.488 0.000 1.390 -2 H CB 0.356 30.039 29.762 -0.133 0.000 1.461 -2 H HN 0.632 nan 8.280 nan 0.000 0.551 -1 H N 2.803 121.456 119.070 -0.696 0.000 2.782 -1 H HA 0.375 4.933 4.556 0.003 0.000 0.347 -1 H C 0.497 175.469 175.328 -0.594 0.000 1.038 -1 H CA -0.098 55.673 56.048 -0.460 0.000 1.255 -1 H CB 2.107 31.749 29.762 -0.200 0.000 1.623 -1 H HN 0.806 nan 8.280 nan 0.000 0.525 0 A N 3.046 125.717 122.820 -0.248 0.000 1.986 0 A HA -0.166 4.156 4.320 0.003 0.000 0.220 0 A C 1.525 179.109 177.584 0.001 0.000 1.171 0 A CA 1.455 53.459 52.037 -0.056 0.000 0.640 0 A CB -0.160 18.871 19.000 0.051 0.000 0.811 0 A HN 0.603 nan 8.150 nan 0.000 0.451 1 M N 0.633 120.238 119.600 0.009 0.000 2.494 1 M HA 0.083 4.565 4.480 0.003 0.000 0.232 1 M C 0.539 176.857 176.300 0.031 0.000 1.137 1 M CA -0.025 55.289 55.300 0.024 0.000 1.012 1 M CB -1.034 31.573 32.600 0.013 0.000 1.567 1 M HN 0.673 nan 8.290 nan 0.000 0.486 2 E N 1.531 121.757 120.200 0.044 0.000 2.413 2 E HA 0.077 4.429 4.350 0.003 0.000 0.263 2 E C -0.723 175.941 176.600 0.106 0.000 1.015 2 E CA 0.347 56.799 56.400 0.086 0.000 0.916 2 E CB 0.883 30.679 29.700 0.159 0.000 0.947 2 E HN 0.079 nan 8.360 nan 0.000 0.440 3 E N 2.720 122.981 120.200 0.102 0.000 2.220 3 E HA 0.270 4.622 4.350 0.003 0.000 0.256 3 E C -0.491 176.188 176.600 0.131 0.000 0.881 3 E CA -0.596 55.864 56.400 0.099 0.000 0.766 3 E CB 1.767 31.502 29.700 0.059 0.000 1.187 3 E HN 0.526 nan 8.360 nan 0.000 0.419 4 V N -0.038 119.979 119.914 0.172 0.000 3.155 4 V HA 0.780 4.901 4.120 0.003 0.000 0.313 4 V C -0.155 176.048 176.094 0.180 0.000 1.162 4 V CA -0.646 61.795 62.300 0.236 0.000 1.048 4 V CB 2.221 34.310 31.823 0.442 0.000 1.092 4 V HN 0.423 nan 8.190 nan 0.000 0.447 5 T N 3.371 118.053 114.554 0.215 0.000 2.841 5 T HA 0.644 4.995 4.350 0.003 0.000 0.285 5 T C -0.743 174.071 174.700 0.189 0.000 0.991 5 T CA -0.156 62.031 62.100 0.145 0.000 0.966 5 T CB 1.062 69.984 68.868 0.090 0.000 0.962 5 T HN 0.600 nan 8.240 nan 0.000 0.438 6 I N 3.464 124.095 120.570 0.101 0.000 2.339 6 I HA 0.330 4.502 4.170 0.003 0.000 0.290 6 I C 0.404 176.571 176.117 0.084 0.000 0.994 6 I CA -0.789 60.536 61.300 0.041 0.000 1.191 6 I CB 1.293 39.210 38.000 -0.138 0.000 1.343 6 I HN 0.474 nan 8.210 nan 0.000 0.458 7 K N 5.159 125.605 120.400 0.076 0.000 2.284 7 K HA 0.521 4.843 4.320 0.003 0.000 0.287 7 K C -0.034 176.596 176.600 0.051 0.000 1.081 7 K CA -0.277 56.050 56.287 0.067 0.000 0.910 7 K CB 1.197 33.733 32.500 0.059 0.000 1.088 7 K HN 0.699 nan 8.250 nan 0.000 0.478 8 A N 4.355 127.232 122.820 0.095 0.000 2.280 8 A HA 0.210 4.531 4.320 0.003 0.000 0.320 8 A C -0.535 177.090 177.584 0.070 0.000 1.366 8 A CA -0.873 51.202 52.037 0.064 0.000 0.938 8 A CB 0.097 19.185 19.000 0.146 0.000 1.157 8 A HN 0.640 nan 8.150 nan 0.000 0.536 9 N N 3.170 121.890 118.700 0.033 0.000 2.439 9 N HA 0.248 4.989 4.740 0.003 0.000 0.243 9 N C -0.668 174.850 175.510 0.014 0.000 1.088 9 N CA 0.146 53.216 53.050 0.033 0.000 0.940 9 N CB 0.975 39.477 38.487 0.025 0.000 1.180 9 N HN 0.593 nan 8.380 nan 0.000 0.505 10 L N 3.118 124.359 121.223 0.030 0.000 2.319 10 L HA 0.461 4.803 4.340 0.003 0.000 0.280 10 L C 0.312 177.061 176.870 -0.203 0.000 1.099 10 L CA -0.308 54.497 54.840 -0.058 0.000 0.828 10 L CB 0.529 42.584 42.059 -0.006 0.000 1.150 10 L HN 0.251 nan 8.230 nan 0.000 0.442 11 I N 3.141 123.554 120.570 -0.262 0.000 2.418 11 I HA 0.366 4.538 4.170 0.003 0.000 0.287 11 I C -0.548 175.425 176.117 -0.239 0.000 1.008 11 I CA -0.257 60.940 61.300 -0.173 0.000 1.104 11 I CB 1.411 39.390 38.000 -0.034 0.000 1.264 11 I HN 0.297 nan 8.210 nan 0.000 0.438 12 F N 3.044 123.105 119.950 0.186 0.000 2.403 12 F HA 0.507 5.036 4.527 0.002 0.000 0.326 12 F C 1.500 177.376 175.800 0.126 0.000 1.081 12 F CA -0.457 57.641 58.000 0.163 0.000 1.041 12 F CB 1.310 40.340 39.000 0.050 0.000 1.234 12 F HN 0.514 nan 8.300 nan 0.000 0.503 13 A N 1.327 124.336 122.820 0.314 0.000 1.948 13 A HA -0.261 4.060 4.320 0.003 0.000 0.220 13 A C 1.629 179.302 177.584 0.148 0.000 1.177 13 A CA 2.054 54.206 52.037 0.193 0.000 0.636 13 A CB -1.360 17.742 19.000 0.169 0.000 0.815 13 A HN 0.906 nan 8.150 nan 0.000 0.449 14 N N -1.864 116.929 118.700 0.155 0.000 2.449 14 N HA 0.287 5.029 4.740 0.003 0.000 0.191 14 N C 0.996 176.569 175.510 0.105 0.000 1.161 14 N CA 0.765 53.877 53.050 0.102 0.000 0.863 14 N CB 0.018 38.546 38.487 0.068 0.000 0.980 14 N HN 0.571 nan 8.380 nan 0.000 0.458 15 G N 0.570 109.451 108.800 0.136 0.000 2.199 15 G HA2 -0.363 3.599 3.960 0.003 0.000 0.254 15 G HA3 -0.363 3.599 3.960 0.003 0.000 0.254 15 G C 0.212 175.195 174.900 0.138 0.000 0.982 15 G CA 0.355 45.525 45.100 0.117 0.000 0.632 15 G HN 0.696 nan 8.290 nan 0.000 0.529 16 S N 0.218 116.028 115.700 0.183 0.000 2.593 16 S HA 0.698 5.170 4.470 0.003 0.000 0.269 16 S C 0.246 175.032 174.600 0.309 0.000 1.334 16 S CA 0.886 59.205 58.200 0.198 0.000 1.015 16 S CB 1.823 65.109 63.200 0.144 0.000 0.912 16 S HN 1.725 nan 8.310 nan 0.000 0.541 17 T N -1.297 113.403 114.554 0.244 0.000 2.883 17 T HA 0.720 5.072 4.350 0.003 0.000 0.296 17 T C -1.194 173.642 174.700 0.226 0.000 1.117 17 T CA -0.782 61.453 62.100 0.225 0.000 1.006 17 T CB 1.791 70.730 68.868 0.119 0.000 1.191 17 T HN 0.768 nan 8.240 nan 0.000 0.508 18 Q N 0.224 120.148 119.800 0.207 0.000 2.364 18 Q HA 0.467 4.808 4.340 0.003 0.000 0.257 18 Q C -1.742 174.334 176.000 0.126 0.000 0.956 18 Q CA -0.214 55.695 55.803 0.176 0.000 0.924 18 Q CB 2.009 30.901 28.738 0.257 0.000 1.413 18 Q HN 0.873 nan 8.270 nan 0.000 0.418 19 T N 2.575 117.174 114.554 0.075 0.000 2.749 19 T HA 0.864 5.216 4.350 0.003 0.000 0.287 19 T C -0.818 173.890 174.700 0.014 0.000 0.970 19 T CA -0.031 62.099 62.100 0.051 0.000 0.980 19 T CB 0.998 69.885 68.868 0.031 0.000 0.924 19 T HN 0.614 nan 8.240 nan 0.000 0.456 20 A N 3.792 126.622 122.820 0.018 0.000 2.318 20 A HA 0.634 4.956 4.320 0.003 0.000 0.317 20 A C -0.226 177.251 177.584 -0.178 0.000 1.159 20 A CA -0.862 51.093 52.037 -0.137 0.000 0.799 20 A CB 0.795 19.701 19.000 -0.156 0.000 1.194 20 A HN 0.808 nan 8.150 nan 0.000 0.479 21 E N 1.174 121.181 120.200 -0.322 0.000 2.197 21 E HA 0.498 4.849 4.350 0.003 0.000 0.281 21 E C -1.628 174.673 176.600 -0.498 0.000 0.995 21 E CA -0.080 56.183 56.400 -0.230 0.000 0.808 21 E CB 1.468 31.087 29.700 -0.135 0.000 1.093 21 E HN 0.527 nan 8.360 nan 0.000 0.394 22 F N 2.190 122.075 119.950 -0.108 0.000 2.449 22 F HA 0.366 4.895 4.527 0.003 0.000 0.342 22 F C 0.259 176.010 175.800 -0.082 0.000 1.127 22 F CA -0.809 57.121 58.000 -0.116 0.000 0.975 22 F CB 1.333 40.238 39.000 -0.159 0.000 1.146 22 F HN 0.085 nan 8.300 nan 0.000 0.444 23 K N 2.044 122.469 120.400 0.041 0.000 2.207 23 K HA 0.895 5.216 4.320 0.003 0.000 0.255 23 K C 0.087 176.718 176.600 0.052 0.000 0.941 23 K CA -0.863 55.448 56.287 0.040 0.000 0.825 23 K CB 2.278 34.781 32.500 0.004 0.000 1.119 23 K HN 0.847 nan 8.250 nan 0.000 0.430 24 G N 0.223 109.061 108.800 0.064 0.000 2.334 24 G HA2 -0.046 3.916 3.960 0.003 0.000 0.249 24 G HA3 -0.046 3.916 3.960 0.003 0.000 0.249 24 G C -0.699 174.262 174.900 0.101 0.000 1.327 24 G CA -0.548 44.594 45.100 0.070 0.000 0.979 24 G HN 0.630 nan 8.290 nan 0.000 0.471 25 T N -1.352 113.273 114.554 0.120 0.000 2.802 25 T HA 0.410 4.761 4.350 0.003 0.000 0.305 25 T C 1.295 176.093 174.700 0.164 0.000 1.053 25 T CA 0.784 63.002 62.100 0.196 0.000 1.058 25 T CB 0.916 69.953 68.868 0.282 0.000 0.988 25 T HN 1.145 nan 8.240 nan 0.000 0.539 26 F N 1.540 121.534 119.950 0.073 0.000 2.095 26 F HA -0.036 4.493 4.527 0.003 0.000 0.298 26 F C 2.220 177.945 175.800 -0.125 0.000 1.104 26 F CA 1.845 59.780 58.000 -0.109 0.000 1.232 26 F CB -0.437 38.373 39.000 -0.317 0.000 0.987 26 F HN 0.699 nan 8.300 nan 0.000 0.475 27 E N 0.294 120.508 120.200 0.024 0.000 2.047 27 E HA -0.168 4.183 4.350 0.003 0.000 0.191 27 E C 2.075 178.612 176.600 -0.105 0.000 0.987 27 E CA 1.518 57.878 56.400 -0.065 0.000 0.799 27 E CB -0.222 29.487 29.700 0.016 0.000 0.752 27 E HN 0.291 nan 8.360 nan 0.000 0.449 28 K N 0.135 120.516 120.400 -0.031 0.000 2.103 28 K HA 0.067 4.389 4.320 0.003 0.000 0.204 28 K C 1.971 178.522 176.600 -0.081 0.000 1.052 28 K CA 1.041 57.311 56.287 -0.028 0.000 0.945 28 K CB -0.151 32.367 32.500 0.032 0.000 0.722 28 K HN 0.126 nan 8.250 nan 0.000 0.443 29 A N 0.366 123.122 122.820 -0.106 0.000 1.933 29 A HA -0.163 4.159 4.320 0.003 0.000 0.218 29 A C 2.157 179.558 177.584 -0.304 0.000 1.175 29 A CA 2.088 54.055 52.037 -0.117 0.000 0.628 29 A CB -0.991 17.960 19.000 -0.081 0.000 0.814 29 A HN 0.265 nan 8.150 nan 0.000 0.444 30 T N 0.026 114.314 114.554 -0.443 0.000 2.708 30 T HA -0.112 4.239 4.350 0.003 0.000 0.266 30 T C 2.286 176.712 174.700 -0.457 0.000 1.037 30 T CA 1.758 63.513 62.100 -0.575 0.000 1.146 30 T CB -0.317 68.189 68.868 -0.605 0.000 0.865 30 T HN 0.500 nan 8.240 nan 0.000 0.435 31 S N 1.161 116.731 115.700 -0.218 0.000 2.370 31 S HA -0.120 4.351 4.470 0.003 0.000 0.226 31 S C 2.065 176.584 174.600 -0.134 0.000 1.033 31 S CA 1.113 59.273 58.200 -0.067 0.000 1.011 31 S CB -0.287 62.899 63.200 -0.023 0.000 0.852 31 S HN 0.583 nan 8.310 nan 0.000 0.457 32 E N 1.021 121.097 120.200 -0.207 0.000 2.150 32 E HA -0.049 4.302 4.350 0.003 0.000 0.193 32 E C 2.328 178.546 176.600 -0.636 0.000 0.985 32 E CA 0.819 57.091 56.400 -0.215 0.000 0.814 32 E CB -0.213 29.475 29.700 -0.020 0.000 0.752 32 E HN 0.512 nan 8.360 nan 0.000 0.466 33 A N 0.663 122.805 122.820 -1.130 0.000 1.902 33 A HA -0.188 4.134 4.320 0.003 0.000 0.217 33 A C 1.755 178.823 177.584 -0.859 0.000 1.181 33 A CA 1.237 52.246 52.037 -1.714 0.000 0.623 33 A CB -0.677 17.506 19.000 -1.363 0.000 0.818 33 A HN 0.235 nan 8.150 nan 0.000 0.443 34 Y N -0.127 119.867 120.300 -0.510 0.000 2.293 34 Y HA 0.013 4.564 4.550 0.003 0.000 0.291 34 Y C 2.877 178.642 175.900 -0.224 0.000 1.137 34 Y CA 0.220 58.067 58.100 -0.421 0.000 1.202 34 Y CB -0.896 37.462 38.460 -0.170 0.000 0.990 34 Y HN 0.325 nan 8.280 nan 0.000 0.537 35 A N -0.855 121.966 122.820 0.002 0.000 1.933 35 A HA -0.244 4.077 4.320 0.003 0.000 0.218 35 A C 2.079 179.705 177.584 0.071 0.000 1.175 35 A CA 1.566 53.641 52.037 0.063 0.000 0.628 35 A CB -1.238 17.797 19.000 0.057 0.000 0.814 35 A HN 0.518 nan 8.150 nan 0.000 0.444 36 Y N 0.602 120.846 120.300 -0.093 0.000 2.200 36 Y HA -0.019 4.533 4.550 0.003 0.000 0.290 36 Y C 2.635 178.547 175.900 0.022 0.000 1.137 36 Y CA 0.900 59.010 58.100 0.017 0.000 1.163 36 Y CB -0.578 37.968 38.460 0.143 0.000 0.988 36 Y HN 0.303 nan 8.280 nan 0.000 0.518 37 A N 0.016 122.736 122.820 -0.167 0.000 1.940 37 A HA -0.208 4.113 4.320 0.003 0.000 0.219 37 A C 1.982 179.559 177.584 -0.013 0.000 1.176 37 A CA 2.027 53.915 52.037 -0.248 0.000 0.631 37 A CB -0.835 17.524 19.000 -1.068 0.000 0.814 37 A HN 0.503 nan 8.150 nan 0.000 0.446 38 D N -0.426 120.039 120.400 0.109 0.000 2.144 38 D HA -0.129 4.513 4.640 0.003 0.000 0.199 38 D C 2.295 178.684 176.300 0.147 0.000 0.984 38 D CA 2.051 56.235 54.000 0.307 0.000 0.834 38 D CB -0.535 40.425 40.800 0.266 0.000 0.955 38 D HN 0.641 nan 8.370 nan 0.000 0.465 39 T N -1.456 113.101 114.554 0.004 0.000 2.962 39 T HA -0.043 4.309 4.350 0.003 0.000 0.270 39 T C 2.035 176.678 174.700 -0.095 0.000 1.088 39 T CA 0.515 62.584 62.100 -0.051 0.000 1.127 39 T CB -0.298 68.509 68.868 -0.101 0.000 0.883 39 T HN 0.139 nan 8.240 nan 0.000 0.493 40 L N -0.225 120.921 121.223 -0.128 0.000 2.567 40 L HA 0.284 4.626 4.340 0.003 0.000 0.225 40 L C 2.845 179.732 176.870 0.028 0.000 1.119 40 L CA 0.121 54.868 54.840 -0.155 0.000 0.871 40 L CB -0.348 41.477 42.059 -0.390 0.000 1.036 40 L HN 0.148 nan 8.230 nan 0.000 0.459 41 K N 1.700 122.234 120.400 0.223 0.000 2.057 41 K HA -0.231 4.090 4.320 0.003 0.000 0.207 41 K C 1.992 178.685 176.600 0.156 0.000 1.049 41 K CA 1.494 57.961 56.287 0.301 0.000 0.931 41 K CB 0.075 32.768 32.500 0.321 0.000 0.714 41 K HN 0.205 nan 8.250 nan 0.000 0.440 42 K N 0.393 120.846 120.400 0.089 0.000 2.063 42 K HA -0.173 4.149 4.320 0.003 0.000 0.208 42 K C 1.247 177.869 176.600 0.037 0.000 1.048 42 K CA 2.162 58.480 56.287 0.052 0.000 0.928 42 K CB 0.023 32.540 32.500 0.029 0.000 0.713 42 K HN 0.108 nan 8.250 nan 0.000 0.442 43 D N -0.460 119.947 120.400 0.012 0.000 2.271 43 D HA -0.016 4.626 4.640 0.003 0.000 0.206 43 D C 0.909 177.210 176.300 0.002 0.000 0.967 43 D CA 0.662 54.654 54.000 -0.013 0.000 0.867 43 D CB 0.146 40.909 40.800 -0.062 0.000 0.960 43 D HN 0.261 nan 8.370 nan 0.000 0.509 44 N N -0.032 118.690 118.700 0.038 0.000 2.184 44 N HA 0.248 4.990 4.740 0.003 0.000 0.206 44 N C 0.849 176.518 175.510 0.264 0.000 1.151 44 N CA 0.449 53.565 53.050 0.111 0.000 0.878 44 N CB 2.279 40.763 38.487 -0.004 0.000 1.014 44 N HN 0.106 nan 8.380 nan 0.000 0.512 45 G N 2.412 111.355 108.800 0.238 0.000 2.712 45 G HA2 -0.209 3.752 3.960 0.003 0.000 0.683 45 G HA3 -0.209 3.752 3.960 0.003 0.000 0.683 45 G C -0.503 174.582 174.900 0.309 0.000 1.320 45 G CA -0.630 44.608 45.100 0.231 0.000 0.847 45 G HN 0.383 nan 8.290 nan 0.000 0.553 46 E N 0.240 120.534 120.200 0.157 0.000 2.418 46 E HA 0.377 4.729 4.350 0.003 0.000 0.261 46 E C 0.627 177.253 176.600 0.044 0.000 1.070 46 E CA -0.087 56.344 56.400 0.053 0.000 0.931 46 E CB 0.674 30.329 29.700 -0.074 0.000 0.954 46 E HN 0.924 nan 8.360 nan 0.000 0.439 47 W N 1.119 122.306 121.300 -0.188 0.000 2.647 47 W HA 0.589 5.251 4.660 0.003 0.000 0.353 47 W C -1.434 174.906 176.519 -0.298 0.000 1.080 47 W CA -1.128 55.943 57.345 -0.457 0.000 1.208 47 W CB 0.997 29.935 29.460 -0.871 0.000 1.396 47 W HN 0.330 nan 8.180 nan 0.000 0.573 48 T N 1.828 116.420 114.554 0.064 0.000 2.881 48 T HA 0.371 4.722 4.350 0.003 0.000 0.290 48 T C -0.894 173.907 174.700 0.169 0.000 1.000 48 T CA -0.488 61.640 62.100 0.048 0.000 0.978 48 T CB 2.356 71.204 68.868 -0.033 0.000 0.997 48 T HN 0.433 nan 8.240 nan 0.000 0.443 49 V N 2.801 122.853 119.914 0.229 0.000 2.513 49 V HA 0.578 4.699 4.120 0.003 0.000 0.299 49 V C -1.299 174.865 176.094 0.117 0.000 1.035 49 V CA -0.598 61.825 62.300 0.204 0.000 0.889 49 V CB 1.756 33.798 31.823 0.365 0.000 0.988 49 V HN 0.872 nan 8.190 nan 0.000 0.440 50 D N 4.876 125.328 120.400 0.087 0.000 2.481 50 D HA 0.374 5.016 4.640 0.003 0.000 0.246 50 D C -0.615 175.735 176.300 0.082 0.000 1.109 50 D CA -0.051 53.991 54.000 0.070 0.000 0.845 50 D CB 2.200 43.028 40.800 0.046 0.000 1.160 50 D HN 0.383 nan 8.370 nan 0.000 0.534 51 V N 1.459 121.435 119.914 0.102 0.000 2.607 51 V HA 0.724 4.845 4.120 0.003 0.000 0.289 51 V C 0.551 176.710 176.094 0.109 0.000 1.053 51 V CA -0.271 62.098 62.300 0.116 0.000 0.996 51 V CB 1.315 33.239 31.823 0.167 0.000 0.995 51 V HN 0.707 nan 8.190 nan 0.000 0.476 52 A N 2.293 125.173 122.820 0.099 0.000 2.564 52 A HA 0.709 5.031 4.320 0.003 0.000 0.288 52 A C -0.336 177.313 177.584 0.107 0.000 1.164 52 A CA -0.501 51.593 52.037 0.096 0.000 0.712 52 A CB 1.094 20.139 19.000 0.074 0.000 1.303 52 A HN 0.807 nan 8.150 nan 0.000 0.418 53 D N -0.305 120.157 120.400 0.103 0.000 2.708 53 D HA -0.171 4.471 4.640 0.003 0.000 0.236 53 D C 1.014 177.405 176.300 0.152 0.000 1.146 53 D CA 2.477 56.547 54.000 0.116 0.000 0.662 53 D CB -1.509 39.365 40.800 0.124 0.000 1.059 53 D HN 2.153 nan 8.370 nan 0.000 0.428 54 G N -1.180 107.669 108.800 0.081 0.000 2.168 54 G HA2 -0.054 3.907 3.960 0.003 0.000 0.257 54 G HA3 -0.054 3.907 3.960 0.003 0.000 0.257 54 G C 1.192 175.839 174.900 -0.422 0.000 0.997 54 G CA 1.064 46.091 45.100 -0.121 0.000 0.708 54 G HN 1.645 nan 8.290 nan 0.000 0.520 55 G N -2.353 106.380 108.800 -0.111 0.000 2.195 55 G HA2 -0.255 3.707 3.960 0.003 0.000 0.224 55 G HA3 -0.255 3.707 3.960 0.003 0.000 0.224 55 G C 0.780 175.655 174.900 -0.040 0.000 0.990 55 G CA 0.696 45.777 45.100 -0.031 0.000 0.639 55 G HN 0.912 nan 8.290 nan 0.000 0.514 56 Y N 1.524 121.891 120.300 0.112 0.000 2.544 56 Y HA 0.344 4.896 4.550 0.003 0.000 0.286 56 Y C 1.495 177.408 175.900 0.022 0.000 1.141 56 Y CA 1.547 59.706 58.100 0.100 0.000 1.299 56 Y CB 0.727 39.248 38.460 0.100 0.000 1.030 56 Y HN 0.186 nan 8.280 nan 0.000 0.543 57 T N 1.722 116.347 114.554 0.118 0.000 2.841 57 T HA 0.539 4.891 4.350 0.003 0.000 0.285 57 T C -0.863 173.849 174.700 0.020 0.000 0.991 57 T CA -0.549 61.590 62.100 0.065 0.000 0.966 57 T CB 1.041 69.956 68.868 0.078 0.000 0.962 57 T HN -0.132 nan 8.240 nan 0.000 0.438 58 L N 4.061 125.271 121.223 -0.021 0.000 2.342 58 L HA 0.483 4.824 4.340 0.003 0.000 0.276 58 L C -0.138 176.720 176.870 -0.020 0.000 0.997 58 L CA -0.968 53.849 54.840 -0.038 0.000 0.838 58 L CB 1.074 43.032 42.059 -0.168 0.000 1.224 58 L HN 0.490 nan 8.230 nan 0.000 0.416 59 N N 5.500 124.206 118.700 0.011 0.000 2.469 59 N HA 0.401 5.143 4.740 0.003 0.000 0.239 59 N C -0.572 174.930 175.510 -0.014 0.000 1.053 59 N CA -0.040 53.012 53.050 0.003 0.000 0.937 59 N CB 1.586 40.084 38.487 0.019 0.000 1.163 59 N HN 0.498 nan 8.380 nan 0.000 0.509 60 I N 1.736 122.267 120.570 -0.065 0.000 2.330 60 I HA 0.183 4.354 4.170 0.003 0.000 0.289 60 I C 0.514 176.498 176.117 -0.222 0.000 1.001 60 I CA -0.610 60.597 61.300 -0.155 0.000 1.193 60 I CB 1.143 38.973 38.000 -0.284 0.000 1.345 60 I HN 0.004 nan 8.210 nan 0.000 0.461 61 K N 7.069 127.345 120.400 -0.207 0.000 2.206 61 K HA 0.482 4.804 4.320 0.003 0.000 0.264 61 K C -1.426 175.021 176.600 -0.254 0.000 0.967 61 K CA -0.529 55.668 56.287 -0.150 0.000 0.844 61 K CB 1.237 33.711 32.500 -0.044 0.000 1.099 61 K HN 0.255 nan 8.250 nan 0.000 0.441 62 F N 1.619 121.558 119.950 -0.019 0.000 2.420 62 F HA 0.325 4.854 4.527 0.002 0.000 0.342 62 F C 1.293 177.145 175.800 0.086 0.000 1.113 62 F CA -0.482 57.565 58.000 0.078 0.000 1.059 62 F CB 1.737 40.803 39.000 0.109 0.000 1.128 62 F HN 0.698 nan 8.300 nan 0.000 0.475 63 A N 2.793 125.740 122.820 0.211 0.000 2.119 63 A HA 0.421 4.743 4.320 0.003 0.000 0.217 63 A C 1.341 179.013 177.584 0.147 0.000 1.153 63 A CA 0.914 53.033 52.037 0.136 0.000 0.692 63 A CB -1.153 17.893 19.000 0.076 0.000 0.799 63 A HN 1.345 nan 8.150 nan 0.000 0.458 64 G N 0.000 108.919 108.800 0.198 0.000 5.446 64 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 64 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 64 G CA 0.000 45.191 45.100 0.152 0.000 0.502 64 G HN 0.000 nan 8.290 nan 0.000 0.925