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 2z4p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVTAFILMVT AAGKEREVME KLLAMPEVKE AYVVYGEYDL IVKVETDTLK DATA SEQUENCE DLDQFITEKI RKMPEIQMTS TMIAI 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.284 176.300 -0.027 0.000 0.000 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.000 1 M CB 0.000 32.579 32.600 -0.035 0.000 0.000 2 V N 2.847 122.739 119.914 -0.036 0.000 2.417 2 V HA 0.653 4.773 4.120 -0.001 0.000 0.291 2 V C -0.211 175.852 176.094 -0.052 0.000 1.024 2 V CA -0.305 61.977 62.300 -0.030 0.000 0.861 2 V CB 1.912 33.722 31.823 -0.022 0.000 0.985 2 V HN 0.906 nan 8.190 nan 0.000 0.436 3 T N 4.049 118.578 114.554 -0.042 0.000 2.855 3 T HA 0.838 5.187 4.350 -0.001 0.000 0.281 3 T C -0.185 174.475 174.700 -0.067 0.000 1.007 3 T CA -0.312 61.737 62.100 -0.085 0.000 1.009 3 T CB 1.754 70.583 68.868 -0.065 0.000 0.983 3 T HN 1.005 nan 8.240 nan 0.000 0.455 4 A N 2.189 124.915 122.820 -0.156 0.000 2.587 4 A HA 0.838 5.158 4.320 -0.001 0.000 0.293 4 A C -1.861 175.580 177.584 -0.238 0.000 1.087 4 A CA -0.762 51.234 52.037 -0.068 0.000 0.692 4 A CB 1.190 20.188 19.000 -0.004 0.000 1.291 4 A HN 0.681 nan 8.150 nan 0.000 0.407 5 F N 0.854 120.805 119.950 0.002 0.000 2.449 5 F HA 0.577 5.104 4.527 -0.001 0.000 0.342 5 F C 0.031 175.814 175.800 -0.027 0.000 1.127 5 F CA -0.301 57.696 58.000 -0.006 0.000 0.975 5 F CB 1.812 40.800 39.000 -0.019 0.000 1.146 5 F HN 0.340 nan 8.300 nan 0.000 0.444 6 I N 5.061 125.693 120.570 0.104 0.000 2.321 6 I HA 0.312 4.482 4.170 -0.001 0.000 0.291 6 I C -0.692 175.414 176.117 -0.018 0.000 0.998 6 I CA -0.528 60.793 61.300 0.033 0.000 1.227 6 I CB 1.119 39.139 38.000 0.033 0.000 1.368 6 I HN 0.358 nan 8.210 nan 0.000 0.466 7 L N 7.311 128.442 121.223 -0.153 0.000 2.275 7 L HA 0.566 4.905 4.340 -0.001 0.000 0.288 7 L C -0.234 176.520 176.870 -0.193 0.000 1.046 7 L CA -0.208 54.415 54.840 -0.362 0.000 0.805 7 L CB 1.030 42.467 42.059 -1.038 0.000 1.193 7 L HN 0.556 nan 8.230 nan 0.000 0.426 8 M N 3.110 122.693 119.600 -0.029 0.000 2.591 8 M HA 0.587 5.066 4.480 -0.001 0.000 0.306 8 M C -1.067 175.320 176.300 0.144 0.000 1.190 8 M CA -0.879 54.458 55.300 0.062 0.000 0.889 8 M CB 3.057 35.681 32.600 0.041 0.000 1.728 8 M HN 0.171 nan 8.290 nan 0.000 0.458 9 V N 1.082 121.065 119.914 0.115 0.000 2.444 9 V HA 0.551 4.671 4.120 -0.001 0.000 0.294 9 V C -0.031 176.092 176.094 0.047 0.000 1.022 9 V CA -0.564 61.790 62.300 0.089 0.000 0.850 9 V CB 1.798 33.667 31.823 0.077 0.000 0.992 9 V HN 1.008 nan 8.190 nan 0.000 0.426 10 T N 2.197 116.772 114.554 0.035 0.000 2.949 10 T HA 0.855 5.204 4.350 -0.001 0.000 0.287 10 T C 0.237 174.945 174.700 0.013 0.000 1.034 10 T CA -0.271 61.842 62.100 0.021 0.000 1.018 10 T CB 1.861 70.742 68.868 0.022 0.000 1.135 10 T HN 0.995 nan 8.240 nan 0.000 0.532 11 A N 0.897 123.722 122.820 0.008 0.000 2.466 11 A HA 0.612 4.931 4.320 -0.001 0.000 0.238 11 A C 1.004 178.591 177.584 0.006 0.000 1.074 11 A CA -0.229 51.810 52.037 0.005 0.000 0.774 11 A CB -0.916 18.086 19.000 0.003 0.000 1.015 11 A HN 1.587 nan 8.150 nan 0.000 0.498 12 A N 0.663 123.486 122.820 0.004 0.000 2.565 12 A HA 0.457 4.776 4.320 -0.001 0.000 0.237 12 A C 1.667 179.257 177.584 0.009 0.000 1.053 12 A CA 0.816 52.856 52.037 0.005 0.000 0.755 12 A CB -0.903 18.099 19.000 0.003 0.000 0.980 12 A HN 2.783 nan 8.150 nan 0.000 0.506 13 G N 1.581 110.388 108.800 0.013 0.000 2.168 13 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.257 13 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.257 13 G C 0.651 175.560 174.900 0.014 0.000 0.997 13 G CA 0.799 45.908 45.100 0.015 0.000 0.708 13 G HN 0.730 nan 8.290 nan 0.000 0.520 14 K N -0.461 119.948 120.400 0.014 0.000 2.374 14 K HA 0.233 4.552 4.320 -0.001 0.000 0.202 14 K C 1.838 178.448 176.600 0.017 0.000 1.040 14 K CA 0.573 56.867 56.287 0.013 0.000 1.085 14 K CB 0.375 32.880 32.500 0.009 0.000 0.873 14 K HN 0.392 nan 8.250 nan 0.000 0.539 15 E N 1.270 121.484 120.200 0.023 0.000 2.048 15 E HA -0.192 4.158 4.350 -0.001 0.000 0.202 15 E C 1.879 178.496 176.600 0.029 0.000 1.021 15 E CA 1.573 57.991 56.400 0.031 0.000 0.825 15 E CB 0.013 29.738 29.700 0.040 0.000 0.756 15 E HN 0.087 nan 8.360 nan 0.000 0.454 16 R N 0.539 121.055 120.500 0.026 0.000 2.073 16 R HA -0.165 4.175 4.340 -0.001 0.000 0.234 16 R C 2.353 178.661 176.300 0.014 0.000 1.134 16 R CA 1.796 57.909 56.100 0.021 0.000 0.952 16 R CB -0.793 29.519 30.300 0.020 0.000 0.850 16 R HN 0.496 nan 8.270 nan 0.000 0.433 17 E N 0.743 120.951 120.200 0.012 0.000 2.106 17 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 17 E C 1.942 178.546 176.600 0.008 0.000 0.984 17 E CA 1.100 57.505 56.400 0.008 0.000 0.806 17 E CB -0.611 29.094 29.700 0.007 0.000 0.750 17 E HN -0.002 nan 8.360 nan 0.000 0.458 18 V N 0.979 120.899 119.914 0.010 0.000 2.358 18 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 18 V C 2.535 178.636 176.094 0.012 0.000 1.047 18 V CA 2.127 64.433 62.300 0.009 0.000 1.035 18 V CB -0.509 31.321 31.823 0.012 0.000 0.658 18 V HN 0.412 nan 8.190 nan 0.000 0.452 19 M N -0.371 119.238 119.600 0.015 0.000 2.108 19 M HA -0.193 4.287 4.480 -0.001 0.000 0.261 19 M C 2.210 178.511 176.300 0.001 0.000 1.066 19 M CA 1.847 57.153 55.300 0.011 0.000 1.107 19 M CB -0.194 32.412 32.600 0.010 0.000 1.356 19 M HN 0.263 nan 8.290 nan 0.000 0.406 20 E N 0.639 120.840 120.200 0.001 0.000 2.110 20 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 20 E C 1.897 178.498 176.600 0.002 0.000 0.988 20 E CA 1.222 57.621 56.400 -0.003 0.000 0.804 20 E CB -0.404 29.294 29.700 -0.002 0.000 0.745 20 E HN 0.597 nan 8.360 nan 0.000 0.458 21 K N 0.402 120.806 120.400 0.007 0.000 2.097 21 K HA -0.029 4.291 4.320 -0.001 0.000 0.205 21 K C 2.354 178.968 176.600 0.023 0.000 1.050 21 K CA 0.698 56.991 56.287 0.011 0.000 0.938 21 K CB -0.138 32.367 32.500 0.008 0.000 0.718 21 K HN 0.084 nan 8.250 nan 0.000 0.442 22 L N 0.836 122.074 121.223 0.025 0.000 2.056 22 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 22 L C 2.232 179.125 176.870 0.038 0.000 1.078 22 L CA 0.995 55.864 54.840 0.049 0.000 0.749 22 L CB -0.428 41.658 42.059 0.046 0.000 0.901 22 L HN 0.165 nan 8.230 nan 0.000 0.433 23 L N -0.196 121.032 121.223 0.009 0.000 2.349 23 L HA -0.190 4.149 4.340 -0.001 0.000 0.220 23 L C 2.567 179.434 176.870 -0.005 0.000 1.130 23 L CA 0.806 55.639 54.840 -0.011 0.000 0.791 23 L CB -0.597 41.444 42.059 -0.029 0.000 0.918 23 L HN 0.265 nan 8.230 nan 0.000 0.444 24 A N -0.860 121.965 122.820 0.008 0.000 2.169 24 A HA 0.111 4.430 4.320 -0.001 0.000 0.212 24 A C 1.174 178.768 177.584 0.017 0.000 1.153 24 A CA 0.124 52.166 52.037 0.008 0.000 0.756 24 A CB -0.186 18.820 19.000 0.011 0.000 0.813 24 A HN 0.252 nan 8.150 nan 0.000 0.471 25 M N 1.065 120.687 119.600 0.036 0.000 2.185 25 M HA 0.187 4.666 4.480 -0.001 0.000 0.357 25 M C -1.380 174.909 176.300 -0.018 0.000 1.260 25 M CA -1.836 53.494 55.300 0.050 0.000 1.124 25 M CB 0.976 33.673 32.600 0.161 0.000 1.600 25 M HN -0.002 nan 8.290 nan 0.000 0.467 26 P HA -0.167 nan 4.420 nan 0.000 0.219 26 P C 0.413 177.621 177.300 -0.153 0.000 1.146 26 P CA 1.543 64.593 63.100 -0.084 0.000 0.808 26 P CB 0.181 31.837 31.700 -0.074 0.000 0.779 27 E N -0.298 119.743 120.200 -0.265 0.000 2.208 27 E HA -0.017 4.333 4.350 -0.001 0.000 0.193 27 E C 0.600 177.022 176.600 -0.298 0.000 0.988 27 E CA 0.306 56.446 56.400 -0.434 0.000 0.828 27 E CB -0.511 28.546 29.700 -1.073 0.000 0.763 27 E HN 0.094 nan 8.360 nan 0.000 0.478 28 V N 2.366 122.182 119.914 -0.163 0.000 2.427 28 V HA 0.016 4.135 4.120 -0.001 0.000 0.268 28 V C 0.959 177.003 176.094 -0.083 0.000 1.046 28 V CA 0.082 62.337 62.300 -0.076 0.000 0.970 28 V CB 1.207 33.036 31.823 0.010 0.000 1.001 28 V HN 0.103 nan 8.190 nan 0.000 0.476 29 K N 3.039 123.382 120.400 -0.094 0.000 2.276 29 K HA 0.313 4.632 4.320 -0.001 0.000 0.198 29 K C 0.331 176.900 176.600 -0.052 0.000 1.052 29 K CA 0.512 56.752 56.287 -0.079 0.000 0.984 29 K CB 0.692 33.135 32.500 -0.095 0.000 0.836 29 K HN 0.731 nan 8.250 nan 0.000 0.490 30 E N -0.503 119.672 120.200 -0.042 0.000 2.352 30 E HA 0.620 4.969 4.350 -0.001 0.000 0.280 30 E C -1.615 174.981 176.600 -0.007 0.000 0.930 30 E CA -0.741 55.648 56.400 -0.018 0.000 0.765 30 E CB 2.489 32.269 29.700 0.133 0.000 1.219 30 E HN 0.057 nan 8.360 nan 0.000 0.434 31 A N 2.262 125.005 122.820 -0.127 0.000 2.488 31 A HA 0.737 5.056 4.320 -0.001 0.000 0.298 31 A C -2.001 175.467 177.584 -0.195 0.000 1.044 31 A CA -0.508 51.503 52.037 -0.044 0.000 0.693 31 A CB 0.915 19.895 19.000 -0.034 0.000 1.272 31 A HN 0.548 nan 8.150 nan 0.000 0.402 32 Y N 0.549 120.884 120.300 0.058 0.000 2.470 32 Y HA 0.488 5.037 4.550 -0.001 0.000 0.341 32 Y C -0.052 175.885 175.900 0.061 0.000 1.021 32 Y CA -0.788 57.347 58.100 0.059 0.000 1.025 32 Y CB 2.392 40.892 38.460 0.068 0.000 1.266 32 Y HN 0.495 nan 8.280 nan 0.000 0.448 33 V N 4.739 124.781 119.914 0.215 0.000 2.546 33 V HA 0.584 4.703 4.120 -0.001 0.000 0.284 33 V C -0.191 176.008 176.094 0.174 0.000 1.050 33 V CA -0.531 61.861 62.300 0.154 0.000 0.981 33 V CB 1.034 32.924 31.823 0.111 0.000 0.990 33 V HN 0.586 nan 8.190 nan 0.000 0.474 34 V N 2.566 122.569 119.914 0.148 0.000 3.102 34 V HA 0.621 4.740 4.120 -0.001 0.000 0.312 34 V C -1.173 175.008 176.094 0.144 0.000 1.135 34 V CA -1.170 61.218 62.300 0.148 0.000 1.022 34 V CB 1.897 33.797 31.823 0.129 0.000 1.056 34 V HN 0.663 nan 8.190 nan 0.000 0.436 35 Y N 1.622 121.952 120.300 0.049 0.000 2.313 35 Y HA 0.803 5.353 4.550 -0.001 0.000 0.332 35 Y C 0.495 176.412 175.900 0.029 0.000 1.071 35 Y CA 1.245 59.365 58.100 0.033 0.000 1.169 35 Y CB 0.968 39.441 38.460 0.021 0.000 1.192 35 Y HN 1.510 nan 8.280 nan 0.000 0.487 36 G N 4.479 112.930 108.800 -0.582 0.000 2.332 36 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.265 36 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.265 36 G C -0.064 174.635 174.900 -0.336 0.000 1.329 36 G CA -0.109 44.773 45.100 -0.363 0.000 0.949 36 G HN 0.521 nan 8.290 nan 0.000 0.476 37 E N -0.356 119.660 120.200 -0.308 0.000 2.150 37 E HA -0.038 4.311 4.350 -0.001 0.000 0.193 37 E C 0.269 176.623 176.600 -0.410 0.000 0.985 37 E CA 1.094 57.244 56.400 -0.417 0.000 0.814 37 E CB -0.183 29.160 29.700 -0.596 0.000 0.752 37 E HN 0.557 nan 8.360 nan 0.000 0.466 38 Y N 1.024 121.288 120.300 -0.060 0.000 2.352 38 Y HA 0.203 4.752 4.550 -0.002 0.000 0.326 38 Y C 1.170 177.051 175.900 -0.031 0.000 1.166 38 Y CA -0.838 57.243 58.100 -0.030 0.000 1.182 38 Y CB 1.220 39.678 38.460 -0.003 0.000 1.216 38 Y HN -0.215 nan 8.280 nan 0.000 0.474 39 D N 1.229 121.719 120.400 0.150 0.000 2.240 39 D HA 0.126 4.765 4.640 -0.001 0.000 0.206 39 D C -0.125 176.240 176.300 0.108 0.000 0.963 39 D CA 1.105 55.158 54.000 0.088 0.000 0.863 39 D CB 0.583 41.419 40.800 0.059 0.000 0.973 39 D HN 0.328 nan 8.370 nan 0.000 0.501 40 L N 0.436 121.733 121.223 0.122 0.000 2.424 40 L HA 0.492 4.831 4.340 -0.001 0.000 0.258 40 L C -0.846 176.090 176.870 0.111 0.000 0.995 40 L CA -0.727 54.184 54.840 0.118 0.000 0.821 40 L CB 3.081 45.195 42.059 0.091 0.000 1.383 40 L HN -0.297 nan 8.230 nan 0.000 0.410 41 I N 2.230 122.888 120.570 0.148 0.000 2.436 41 I HA 0.506 4.676 4.170 -0.001 0.000 0.289 41 I C -1.000 175.241 176.117 0.206 0.000 1.010 41 I CA -0.793 60.598 61.300 0.151 0.000 1.098 41 I CB 2.238 40.331 38.000 0.157 0.000 1.266 41 I HN 0.155 nan 8.210 nan 0.000 0.434 42 V N 6.015 126.026 119.914 0.162 0.000 2.531 42 V HA 0.368 4.488 4.120 -0.001 0.000 0.301 42 V C -0.184 175.926 176.094 0.027 0.000 1.034 42 V CA -0.879 61.489 62.300 0.113 0.000 0.865 42 V CB 2.024 33.892 31.823 0.076 0.000 0.995 42 V HN 0.635 nan 8.190 nan 0.000 0.424 43 K N 4.036 124.394 120.400 -0.070 0.000 2.211 43 K HA 0.735 5.054 4.320 -0.001 0.000 0.275 43 K C -0.756 175.683 176.600 -0.267 0.000 1.024 43 K CA -0.391 55.647 56.287 -0.414 0.000 0.887 43 K CB 1.617 33.855 32.500 -0.437 0.000 1.084 43 K HN 0.697 nan 8.250 nan 0.000 0.463 44 V N 0.277 120.016 119.914 -0.293 0.000 3.001 44 V HA 0.640 4.759 4.120 -0.001 0.000 0.314 44 V C -1.151 174.806 176.094 -0.227 0.000 1.099 44 V CA -0.800 61.377 62.300 -0.206 0.000 0.989 44 V CB 1.880 33.642 31.823 -0.101 0.000 1.040 44 V HN 0.872 nan 8.190 nan 0.000 0.434 45 E N 1.471 121.537 120.200 -0.223 0.000 2.290 45 E HA 0.669 5.018 4.350 -0.001 0.000 0.274 45 E C -1.023 175.458 176.600 -0.198 0.000 0.889 45 E CA -0.619 55.673 56.400 -0.180 0.000 0.760 45 E CB 2.574 32.187 29.700 -0.145 0.000 1.206 45 E HN 1.081 nan 8.360 nan 0.000 0.419 46 T N -1.858 112.607 114.554 -0.149 0.000 2.887 46 T HA 0.222 4.571 4.350 -0.001 0.000 0.292 46 T C 0.576 175.224 174.700 -0.085 0.000 1.087 46 T CA -0.778 61.239 62.100 -0.138 0.000 1.009 46 T CB 1.415 70.210 68.868 -0.122 0.000 1.203 46 T HN 0.458 nan 8.240 nan 0.000 0.518 47 D N 0.534 120.892 120.400 -0.069 0.000 2.183 47 D HA 0.012 4.651 4.640 -0.001 0.000 0.203 47 D C 1.008 177.288 176.300 -0.032 0.000 0.969 47 D CA 1.238 55.210 54.000 -0.047 0.000 0.842 47 D CB -0.455 40.322 40.800 -0.040 0.000 0.957 47 D HN 0.827 nan 8.370 nan 0.000 0.484 48 T N -3.429 111.108 114.554 -0.028 0.000 2.865 48 T HA 0.392 4.741 4.350 -0.001 0.000 0.294 48 T C 0.674 175.368 174.700 -0.008 0.000 1.119 48 T CA -0.851 61.240 62.100 -0.015 0.000 1.007 48 T CB 1.713 70.576 68.868 -0.008 0.000 1.225 48 T HN -0.071 nan 8.240 nan 0.000 0.515 49 L N 0.875 122.098 121.223 -0.001 0.000 2.093 49 L HA 0.166 4.505 4.340 -0.001 0.000 0.208 49 L C 2.271 179.150 176.870 0.015 0.000 1.085 49 L CA 1.712 56.556 54.840 0.008 0.000 0.755 49 L CB -0.850 41.215 42.059 0.009 0.000 0.904 49 L HN 0.603 nan 8.230 nan 0.000 0.435 50 K N -0.042 120.365 120.400 0.012 0.000 2.147 50 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 50 K C 1.795 178.410 176.600 0.026 0.000 1.049 50 K CA 1.434 57.732 56.287 0.017 0.000 0.936 50 K CB -0.672 31.835 32.500 0.012 0.000 0.722 50 K HN 0.450 nan 8.250 nan 0.000 0.446 51 D N 0.848 121.260 120.400 0.020 0.000 2.149 51 D HA -0.117 4.522 4.640 -0.001 0.000 0.201 51 D C 1.983 178.322 176.300 0.065 0.000 0.972 51 D CA 0.505 54.522 54.000 0.028 0.000 0.835 51 D CB -0.134 40.663 40.800 -0.005 0.000 0.966 51 D HN 0.024 nan 8.370 nan 0.000 0.476 52 L N 1.470 122.723 121.223 0.050 0.000 2.017 52 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 52 L C 1.454 178.399 176.870 0.124 0.000 1.073 52 L CA 1.804 56.702 54.840 0.097 0.000 0.745 52 L CB -0.476 41.614 42.059 0.053 0.000 0.894 52 L HN -0.186 nan 8.230 nan 0.000 0.432 53 D N -0.718 119.725 120.400 0.071 0.000 2.116 53 D HA -0.273 4.366 4.640 -0.001 0.000 0.193 53 D C 2.093 178.428 176.300 0.058 0.000 0.998 53 D CA 1.656 55.688 54.000 0.053 0.000 0.836 53 D CB -0.171 40.649 40.800 0.034 0.000 0.951 53 D HN 0.444 nan 8.370 nan 0.000 0.449 54 Q N -0.314 119.529 119.800 0.072 0.000 2.050 54 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 54 Q C 1.994 178.052 176.000 0.097 0.000 0.980 54 Q CA 1.100 56.945 55.803 0.069 0.000 0.840 54 Q CB -0.683 28.097 28.738 0.070 0.000 0.898 54 Q HN 0.297 nan 8.270 nan 0.000 0.424 55 F N 0.035 119.977 119.950 -0.013 0.000 2.134 55 F HA -0.176 4.351 4.527 0.000 0.000 0.299 55 F C 1.604 177.396 175.800 -0.014 0.000 1.097 55 F CA 1.250 59.240 58.000 -0.015 0.000 1.264 55 F CB -0.176 38.812 39.000 -0.021 0.000 1.001 55 F HN 0.135 nan 8.300 nan 0.000 0.479 56 I N 0.366 120.912 120.570 -0.040 0.000 2.233 56 I HA -0.207 3.962 4.170 -0.001 0.000 0.243 56 I C 2.601 178.636 176.117 -0.138 0.000 1.093 56 I CA 1.967 63.181 61.300 -0.144 0.000 1.380 56 I CB -2.050 35.944 38.000 -0.010 0.000 1.067 56 I HN 0.307 nan 8.210 nan 0.000 0.413 57 T N -1.559 112.955 114.554 -0.067 0.000 2.896 57 T HA -0.025 4.324 4.350 -0.001 0.000 0.263 57 T C 1.594 176.254 174.700 -0.067 0.000 1.050 57 T CA 0.799 62.866 62.100 -0.055 0.000 1.140 57 T CB -0.054 68.800 68.868 -0.023 0.000 0.877 57 T HN 0.141 nan 8.240 nan 0.000 0.457 58 E N 0.532 120.692 120.200 -0.066 0.000 2.340 58 E HA 0.265 4.614 4.350 -0.001 0.000 0.194 58 E C 1.776 178.320 176.600 -0.092 0.000 0.996 58 E CA 0.580 56.945 56.400 -0.058 0.000 0.869 58 E CB 0.221 29.908 29.700 -0.021 0.000 0.835 58 E HN 0.482 nan 8.360 nan 0.000 0.493 59 K N 0.297 120.590 120.400 -0.178 0.000 2.274 59 K HA 0.151 4.470 4.320 -0.001 0.000 0.219 59 K C 1.879 178.303 176.600 -0.293 0.000 1.058 59 K CA 0.134 56.280 56.287 -0.235 0.000 0.920 59 K CB -0.221 32.083 32.500 -0.327 0.000 1.124 59 K HN -0.168 nan 8.250 nan 0.000 0.464 60 I N 1.864 122.142 120.570 -0.486 0.000 2.091 60 I HA -0.257 3.912 4.170 -0.001 0.000 0.239 60 I C 1.939 177.941 176.117 -0.191 0.000 1.061 60 I CA 1.696 62.776 61.300 -0.366 0.000 1.317 60 I CB -0.934 36.809 38.000 -0.429 0.000 1.031 60 I HN 0.253 nan 8.210 nan 0.000 0.401 61 R N 0.480 120.885 120.500 -0.158 0.000 2.339 61 R HA -0.057 4.282 4.340 -0.001 0.000 0.199 61 R C 1.562 177.819 176.300 -0.072 0.000 1.018 61 R CA 0.326 56.371 56.100 -0.092 0.000 1.036 61 R CB 0.095 30.353 30.300 -0.070 0.000 0.899 61 R HN 0.282 nan 8.270 nan 0.000 0.473 62 K N 0.054 120.404 120.400 -0.084 0.000 2.367 62 K HA 0.157 4.476 4.320 -0.001 0.000 0.194 62 K C 0.457 177.026 176.600 -0.053 0.000 1.027 62 K CA 0.263 56.514 56.287 -0.060 0.000 1.075 62 K CB 0.372 32.837 32.500 -0.058 0.000 0.845 62 K HN 0.179 nan 8.250 nan 0.000 0.529 63 M N 2.179 121.741 119.600 -0.063 0.000 2.227 63 M HA 0.046 4.525 4.480 -0.001 0.000 0.349 63 M C -1.482 174.799 176.300 -0.032 0.000 1.443 63 M CA -1.370 53.902 55.300 -0.047 0.000 1.110 63 M CB 0.592 33.159 32.600 -0.054 0.000 1.773 63 M HN -0.218 nan 8.290 nan 0.000 0.463 64 P HA -0.199 nan 4.420 nan 0.000 0.216 64 P C 0.375 177.668 177.300 -0.012 0.000 1.150 64 P CA 1.345 64.435 63.100 -0.016 0.000 0.843 64 P CB 0.176 31.869 31.700 -0.012 0.000 0.787 65 E N -0.993 119.200 120.200 -0.011 0.000 2.358 65 E HA 0.022 4.371 4.350 -0.001 0.000 0.195 65 E C 0.717 177.314 176.600 -0.004 0.000 1.010 65 E CA 0.289 56.685 56.400 -0.006 0.000 0.856 65 E CB -0.587 29.111 29.700 -0.003 0.000 0.795 65 E HN 0.311 nan 8.360 nan 0.000 0.504 66 I N 1.775 122.338 120.570 -0.011 0.000 2.371 66 I HA 0.039 4.209 4.170 -0.001 0.000 0.290 66 I C 1.127 177.241 176.117 -0.005 0.000 1.028 66 I CA 0.058 61.353 61.300 -0.008 0.000 1.345 66 I CB 1.207 39.194 38.000 -0.022 0.000 1.407 66 I HN 0.010 nan 8.210 nan 0.000 0.501 67 Q N 5.173 124.976 119.800 0.005 0.000 2.390 67 Q HA 0.314 4.653 4.340 -0.001 0.000 0.216 67 Q C -0.150 175.858 176.000 0.013 0.000 0.916 67 Q CA 0.742 56.549 55.803 0.007 0.000 0.911 67 Q CB 0.809 29.552 28.738 0.009 0.000 1.035 67 Q HN 0.612 nan 8.270 nan 0.000 0.541 68 M N 0.170 119.786 119.600 0.026 0.000 2.470 68 M HA 0.328 4.807 4.480 -0.001 0.000 0.285 68 M C -1.314 175.011 176.300 0.042 0.000 1.213 68 M CA -0.574 54.749 55.300 0.038 0.000 0.901 68 M CB 2.959 35.597 32.600 0.063 0.000 1.718 68 M HN -0.067 nan 8.290 nan 0.000 0.469 69 T N -1.724 112.848 114.554 0.029 0.000 2.933 69 T HA 0.662 5.011 4.350 -0.001 0.000 0.305 69 T C -1.116 173.589 174.700 0.007 0.000 1.092 69 T CA -0.814 61.291 62.100 0.009 0.000 1.008 69 T CB 1.896 70.757 68.868 -0.013 0.000 1.102 69 T HN 0.578 nan 8.240 nan 0.000 0.469 70 S N 1.765 117.447 115.700 -0.029 0.000 2.774 70 S HA 0.566 5.036 4.470 -0.001 0.000 0.297 70 S C -0.631 173.939 174.600 -0.051 0.000 1.143 70 S CA -0.487 57.695 58.200 -0.031 0.000 1.090 70 S CB 0.639 63.819 63.200 -0.035 0.000 1.019 70 S HN 0.857 nan 8.310 nan 0.000 0.482 71 T N 6.283 120.832 114.554 -0.009 0.000 2.767 71 T HA 0.434 4.783 4.350 -0.001 0.000 0.288 71 T C -0.145 174.574 174.700 0.032 0.000 0.963 71 T CA -0.309 61.800 62.100 0.015 0.000 1.019 71 T CB 0.739 69.624 68.868 0.028 0.000 0.923 71 T HN 0.621 nan 8.240 nan 0.000 0.468 72 M N 4.263 123.901 119.600 0.062 0.000 2.047 72 M HA 0.419 4.899 4.480 -0.001 0.000 0.342 72 M C -0.370 176.000 176.300 0.116 0.000 1.058 72 M CA -0.476 54.870 55.300 0.078 0.000 0.991 72 M CB 0.723 33.367 32.600 0.073 0.000 1.474 72 M HN 0.420 nan 8.290 nan 0.000 0.419 73 I N 2.618 123.235 120.570 0.077 0.000 2.496 73 I HA 0.270 4.439 4.170 -0.001 0.000 0.285 73 I C 0.731 176.899 176.117 0.086 0.000 1.080 73 I CA -0.286 61.057 61.300 0.071 0.000 1.404 73 I CB 1.070 39.096 38.000 0.044 0.000 1.403 73 I HN 0.687 nan 8.210 nan 0.000 0.539 74 A N 7.407 130.288 122.820 0.100 0.000 2.316 74 A HA 0.554 4.874 4.320 -0.001 0.000 0.284 74 A C 0.123 177.743 177.584 0.060 0.000 1.115 74 A CA -0.520 51.579 52.037 0.104 0.000 0.812 74 A CB 0.500 19.591 19.000 0.152 0.000 1.064 74 A HN 0.534 nan 8.150 nan 0.000 0.489 75 I N 0.000 120.600 120.570 0.050 0.000 2.984 75 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 75 I CA 0.000 61.320 61.300 0.033 0.000 1.566 75 I CB 0.000 38.015 38.000 0.025 0.000 1.214 75 I HN 0.000 nan 8.210 nan 0.000 0.494