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_A 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 0.000 176.281 176.300 -0.031 0.000 0.000 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.000 1 M CB 0.000 32.581 32.600 -0.032 0.000 0.000 2 V N 1.969 121.857 119.914 -0.045 0.000 2.540 2 V HA 0.835 4.954 4.120 -0.001 0.000 0.302 2 V C -0.623 175.425 176.094 -0.078 0.000 1.035 2 V CA -0.503 61.769 62.300 -0.048 0.000 0.873 2 V CB 2.156 33.953 31.823 -0.044 0.000 0.992 2 V HN 0.870 nan 8.190 nan 0.000 0.428 3 T N 3.775 118.286 114.554 -0.073 0.000 2.841 3 T HA 0.847 5.196 4.350 -0.001 0.000 0.283 3 T C -0.335 174.297 174.700 -0.113 0.000 1.000 3 T CA -0.295 61.731 62.100 -0.124 0.000 0.977 3 T CB 1.730 70.540 68.868 -0.097 0.000 0.979 3 T HN 1.053 nan 8.240 nan 0.000 0.446 4 A N 2.440 125.133 122.820 -0.211 0.000 2.587 4 A HA 0.861 5.181 4.320 -0.001 0.000 0.293 4 A C -1.906 175.501 177.584 -0.294 0.000 1.087 4 A CA -0.742 51.220 52.037 -0.125 0.000 0.692 4 A CB 1.204 20.171 19.000 -0.055 0.000 1.291 4 A HN 0.676 nan 8.150 nan 0.000 0.407 5 F N 0.608 120.542 119.950 -0.026 0.000 2.482 5 F HA 0.638 5.165 4.527 -0.000 0.000 0.331 5 F C 0.013 175.794 175.800 -0.032 0.000 1.115 5 F CA -0.330 57.654 58.000 -0.027 0.000 0.955 5 F CB 1.946 40.925 39.000 -0.034 0.000 1.136 5 F HN 0.333 nan 8.300 nan 0.000 0.452 6 I N 5.041 125.686 120.570 0.125 0.000 2.389 6 I HA 0.343 4.513 4.170 -0.001 0.000 0.288 6 I C -0.850 175.282 176.117 0.025 0.000 0.999 6 I CA -0.571 60.771 61.300 0.070 0.000 1.129 6 I CB 1.360 39.421 38.000 0.102 0.000 1.288 6 I HN 0.342 nan 8.210 nan 0.000 0.444 7 L N 7.147 128.302 121.223 -0.114 0.000 2.289 7 L HA 0.622 4.962 4.340 -0.001 0.000 0.285 7 L C -0.335 176.475 176.870 -0.101 0.000 1.049 7 L CA -0.364 54.304 54.840 -0.287 0.000 0.804 7 L CB 1.143 42.608 42.059 -0.989 0.000 1.195 7 L HN 0.548 nan 8.230 nan 0.000 0.428 8 M N 2.951 122.611 119.600 0.101 0.000 2.501 8 M HA 0.546 5.025 4.480 -0.001 0.000 0.293 8 M C -1.097 175.357 176.300 0.257 0.000 1.192 8 M CA -0.796 54.621 55.300 0.194 0.000 0.886 8 M CB 2.884 35.549 32.600 0.109 0.000 1.710 8 M HN 0.140 nan 8.290 nan 0.000 0.457 9 V N 1.223 121.256 119.914 0.198 0.000 2.483 9 V HA 0.718 4.837 4.120 -0.001 0.000 0.295 9 V C 0.109 176.244 176.094 0.068 0.000 1.035 9 V CA -0.384 61.982 62.300 0.110 0.000 0.896 9 V CB 1.849 33.702 31.823 0.051 0.000 0.986 9 V HN 1.026 nan 8.190 nan 0.000 0.447 10 T N 1.620 116.201 114.554 0.045 0.000 2.926 10 T HA 0.841 5.190 4.350 -0.001 0.000 0.289 10 T C 0.001 174.710 174.700 0.016 0.000 1.054 10 T CA -0.389 61.728 62.100 0.028 0.000 1.015 10 T CB 1.823 70.706 68.868 0.025 0.000 1.167 10 T HN 1.014 nan 8.240 nan 0.000 0.526 11 A N 0.848 123.674 122.820 0.009 0.000 2.483 11 A HA 0.609 4.928 4.320 -0.001 0.000 0.238 11 A C 0.964 178.551 177.584 0.004 0.000 1.070 11 A CA -0.187 51.853 52.037 0.005 0.000 0.770 11 A CB -0.879 18.122 19.000 0.002 0.000 1.008 11 A HN 1.591 nan 8.150 nan 0.000 0.497 12 A N 1.186 124.007 122.820 0.002 0.000 2.524 12 A HA 0.479 4.799 4.320 -0.001 0.000 0.250 12 A C 1.593 179.177 177.584 0.000 0.000 1.078 12 A CA 0.787 52.825 52.037 0.001 0.000 0.761 12 A CB -0.913 18.089 19.000 0.002 0.000 1.012 12 A HN 2.760 nan 8.150 nan 0.000 0.500 13 G N 2.052 110.851 108.800 -0.002 0.000 2.176 13 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.253 13 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.253 13 G C 0.717 175.615 174.900 -0.003 0.000 0.979 13 G CA 0.549 45.647 45.100 -0.003 0.000 0.641 13 G HN 0.665 nan 8.290 nan 0.000 0.530 14 K N 0.546 120.945 120.400 -0.002 0.000 2.374 14 K HA 0.141 4.460 4.320 -0.001 0.000 0.202 14 K C 2.134 178.735 176.600 0.000 0.000 1.040 14 K CA 0.704 56.991 56.287 -0.001 0.000 1.085 14 K CB 0.277 32.777 32.500 0.000 0.000 0.873 14 K HN 0.688 nan 8.250 nan 0.000 0.539 15 E N 1.238 121.438 120.200 -0.000 0.000 2.097 15 E HA -0.268 4.081 4.350 -0.001 0.000 0.196 15 E C 1.903 178.503 176.600 -0.000 0.000 1.000 15 E CA 1.253 57.655 56.400 0.003 0.000 0.804 15 E CB -0.214 29.485 29.700 -0.002 0.000 0.740 15 E HN 0.062 nan 8.360 nan 0.000 0.454 16 R N 1.982 122.478 120.500 -0.007 0.000 2.066 16 R HA -0.176 4.163 4.340 -0.001 0.000 0.232 16 R C 2.366 178.662 176.300 -0.007 0.000 1.131 16 R CA 2.138 58.233 56.100 -0.009 0.000 0.955 16 R CB -0.341 29.952 30.300 -0.011 0.000 0.851 16 R HN 0.414 nan 8.270 nan 0.000 0.432 17 E N -0.601 119.595 120.200 -0.005 0.000 2.110 17 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 17 E C 1.768 178.365 176.600 -0.003 0.000 0.988 17 E CA 1.507 57.904 56.400 -0.005 0.000 0.804 17 E CB -0.602 29.095 29.700 -0.005 0.000 0.745 17 E HN 0.154 nan 8.360 nan 0.000 0.458 18 V N 1.047 120.961 119.914 -0.000 0.000 2.307 18 V HA -0.257 3.863 4.120 -0.001 0.000 0.245 18 V C 2.542 178.641 176.094 0.007 0.000 1.045 18 V CA 2.111 64.413 62.300 0.003 0.000 1.024 18 V CB -0.544 31.284 31.823 0.008 0.000 0.651 18 V HN 0.413 nan 8.190 nan 0.000 0.449 19 M N -0.394 119.209 119.600 0.006 0.000 2.108 19 M HA -0.208 4.271 4.480 -0.001 0.000 0.261 19 M C 2.235 178.529 176.300 -0.009 0.000 1.066 19 M CA 1.883 57.183 55.300 0.001 0.000 1.107 19 M CB -0.213 32.380 32.600 -0.010 0.000 1.356 19 M HN 0.281 nan 8.290 nan 0.000 0.406 20 E N 0.728 120.921 120.200 -0.011 0.000 2.077 20 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 20 E C 1.899 178.496 176.600 -0.005 0.000 0.989 20 E CA 1.343 57.734 56.400 -0.014 0.000 0.800 20 E CB -0.340 29.352 29.700 -0.013 0.000 0.746 20 E HN 0.607 nan 8.360 nan 0.000 0.452 21 K N 0.396 120.796 120.400 0.000 0.000 2.057 21 K HA -0.040 4.279 4.320 -0.001 0.000 0.207 21 K C 2.368 178.981 176.600 0.022 0.000 1.049 21 K CA 0.780 57.071 56.287 0.006 0.000 0.931 21 K CB -0.137 32.363 32.500 0.000 0.000 0.714 21 K HN 0.070 nan 8.250 nan 0.000 0.440 22 L N 0.744 121.987 121.223 0.032 0.000 2.056 22 L HA -0.160 4.180 4.340 -0.001 0.000 0.207 22 L C 2.269 179.171 176.870 0.053 0.000 1.078 22 L CA 0.961 55.844 54.840 0.073 0.000 0.749 22 L CB -0.418 41.693 42.059 0.086 0.000 0.901 22 L HN 0.161 nan 8.230 nan 0.000 0.433 23 L N -0.123 121.107 121.223 0.012 0.000 2.187 23 L HA -0.190 4.149 4.340 -0.001 0.000 0.213 23 L C 2.601 179.466 176.870 -0.008 0.000 1.100 23 L CA 0.916 55.747 54.840 -0.015 0.000 0.765 23 L CB -0.530 41.505 42.059 -0.040 0.000 0.904 23 L HN 0.257 nan 8.230 nan 0.000 0.437 24 A N -0.951 121.872 122.820 0.005 0.000 2.167 24 A HA 0.080 4.399 4.320 -0.001 0.000 0.214 24 A C 1.136 178.731 177.584 0.018 0.000 1.151 24 A CA 0.227 52.267 52.037 0.006 0.000 0.735 24 A CB -0.277 18.727 19.000 0.006 0.000 0.802 24 A HN 0.256 nan 8.150 nan 0.000 0.467 25 M N 0.857 120.482 119.600 0.041 0.000 2.180 25 M HA 0.199 4.678 4.480 -0.001 0.000 0.358 25 M C -1.288 175.023 176.300 0.019 0.000 1.233 25 M CA -1.937 53.402 55.300 0.066 0.000 1.114 25 M CB 1.123 33.828 32.600 0.175 0.000 1.594 25 M HN -0.017 nan 8.290 nan 0.000 0.467 26 P HA -0.186 nan 4.420 nan 0.000 0.218 26 P C 0.378 177.630 177.300 -0.081 0.000 1.148 26 P CA 1.625 64.707 63.100 -0.030 0.000 0.822 26 P CB 0.134 31.823 31.700 -0.018 0.000 0.784 27 E N -0.349 119.778 120.200 -0.122 0.000 2.268 27 E HA -0.024 4.325 4.350 -0.001 0.000 0.195 27 E C 0.593 177.002 176.600 -0.319 0.000 0.995 27 E CA 0.335 56.569 56.400 -0.278 0.000 0.836 27 E CB -0.469 28.913 29.700 -0.531 0.000 0.763 27 E HN 0.116 nan 8.360 nan 0.000 0.491 28 V N 2.176 121.960 119.914 -0.216 0.000 2.432 28 V HA 0.038 4.157 4.120 -0.001 0.000 0.271 28 V C 0.912 176.931 176.094 -0.125 0.000 1.046 28 V CA -0.066 62.133 62.300 -0.169 0.000 0.945 28 V CB 1.365 33.154 31.823 -0.056 0.000 0.992 28 V HN 0.084 nan 8.190 nan 0.000 0.471 29 K N 2.917 123.234 120.400 -0.139 0.000 2.313 29 K HA 0.321 4.640 4.320 -0.001 0.000 0.197 29 K C 0.327 176.883 176.600 -0.073 0.000 1.061 29 K CA 0.518 56.743 56.287 -0.103 0.000 0.980 29 K CB 0.677 33.107 32.500 -0.117 0.000 0.888 29 K HN 0.764 nan 8.250 nan 0.000 0.502 30 E N -0.678 119.481 120.200 -0.067 0.000 2.392 30 E HA 0.661 5.010 4.350 -0.001 0.000 0.279 30 E C -1.602 174.980 176.600 -0.030 0.000 0.964 30 E CA -0.875 55.501 56.400 -0.040 0.000 0.777 30 E CB 2.453 32.216 29.700 0.104 0.000 1.249 30 E HN 0.042 nan 8.360 nan 0.000 0.449 31 A N 1.793 124.526 122.820 -0.144 0.000 2.540 31 A HA 0.703 5.022 4.320 -0.001 0.000 0.297 31 A C -2.097 175.349 177.584 -0.231 0.000 1.056 31 A CA -0.531 51.469 52.037 -0.061 0.000 0.700 31 A CB 0.909 19.881 19.000 -0.046 0.000 1.280 31 A HN 0.538 nan 8.150 nan 0.000 0.398 32 Y N 0.440 120.764 120.300 0.040 0.000 2.504 32 Y HA 0.501 5.051 4.550 -0.000 0.000 0.344 32 Y C 0.006 175.916 175.900 0.017 0.000 1.023 32 Y CA -0.823 57.294 58.100 0.028 0.000 1.020 32 Y CB 2.341 40.824 38.460 0.038 0.000 1.282 32 Y HN 0.515 nan 8.280 nan 0.000 0.454 33 V N 4.554 124.561 119.914 0.154 0.000 2.546 33 V HA 0.570 4.689 4.120 -0.001 0.000 0.284 33 V C -0.209 175.902 176.094 0.030 0.000 1.050 33 V CA -0.462 61.870 62.300 0.054 0.000 0.981 33 V CB 1.034 32.850 31.823 -0.012 0.000 0.990 33 V HN 0.586 nan 8.190 nan 0.000 0.474 34 V N 2.485 122.397 119.914 -0.004 0.000 3.130 34 V HA 0.634 4.753 4.120 -0.001 0.000 0.310 34 V C -1.224 174.833 176.094 -0.061 0.000 1.158 34 V CA -1.216 61.077 62.300 -0.012 0.000 1.029 34 V CB 1.775 33.645 31.823 0.078 0.000 1.057 34 V HN 0.574 nan 8.190 nan 0.000 0.436 35 Y N 1.351 121.681 120.300 0.051 0.000 2.301 35 Y HA 0.793 5.343 4.550 -0.001 0.000 0.325 35 Y C 1.110 177.035 175.900 0.041 0.000 1.203 35 Y CA 1.517 59.640 58.100 0.038 0.000 1.255 35 Y CB 1.363 39.837 38.460 0.023 0.000 1.232 35 Y HN 1.467 nan 8.280 nan 0.000 0.501 36 G N 1.457 110.378 108.800 0.202 0.000 2.331 36 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.479 36 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.479 36 G C 0.389 175.311 174.900 0.037 0.000 1.262 36 G CA -0.203 44.963 45.100 0.111 0.000 1.029 36 G HN 0.543 nan 8.290 nan 0.000 0.487 37 E N -1.002 119.173 120.200 -0.041 0.000 2.204 37 E HA -0.037 4.313 4.350 -0.001 0.000 0.194 37 E C 0.030 176.432 176.600 -0.330 0.000 0.989 37 E CA 0.861 57.133 56.400 -0.213 0.000 0.824 37 E CB -0.016 29.477 29.700 -0.345 0.000 0.756 37 E HN 0.385 nan 8.360 nan 0.000 0.477 38 Y N 0.163 120.484 120.300 0.035 0.000 2.376 38 Y HA 0.122 4.671 4.550 -0.001 0.000 0.325 38 Y C 0.961 176.878 175.900 0.028 0.000 1.199 38 Y CA -0.651 57.469 58.100 0.033 0.000 1.206 38 Y CB 1.277 39.760 38.460 0.039 0.000 1.229 38 Y HN -0.131 nan 8.280 nan 0.000 0.480 39 D N 0.687 121.201 120.400 0.189 0.000 2.380 39 D HA 0.192 4.831 4.640 -0.001 0.000 0.212 39 D C -0.278 176.076 176.300 0.091 0.000 1.021 39 D CA 0.814 54.871 54.000 0.094 0.000 0.884 39 D CB 0.759 41.593 40.800 0.057 0.000 1.001 39 D HN 0.283 nan 8.370 nan 0.000 0.506 40 L N 0.721 122.020 121.223 0.127 0.000 2.409 40 L HA 0.532 4.871 4.340 -0.001 0.000 0.262 40 L C -1.046 175.895 176.870 0.119 0.000 0.992 40 L CA -0.952 53.955 54.840 0.112 0.000 0.817 40 L CB 3.280 45.392 42.059 0.090 0.000 1.350 40 L HN -0.198 nan 8.230 nan 0.000 0.411 41 I N 2.066 122.721 120.570 0.142 0.000 2.498 41 I HA 0.655 4.824 4.170 -0.001 0.000 0.290 41 I C -1.403 174.831 176.117 0.194 0.000 1.032 41 I CA -0.525 60.865 61.300 0.151 0.000 1.073 41 I CB 1.876 39.968 38.000 0.154 0.000 1.251 41 I HN 0.268 nan 8.210 nan 0.000 0.426 42 V N 6.997 127.012 119.914 0.168 0.000 2.588 42 V HA 0.441 4.560 4.120 -0.001 0.000 0.304 42 V C -0.451 175.654 176.094 0.018 0.000 1.042 42 V CA -0.822 61.544 62.300 0.109 0.000 0.877 42 V CB 1.820 33.699 31.823 0.093 0.000 0.996 42 V HN 0.662 nan 8.190 nan 0.000 0.425 43 K N 3.677 124.012 120.400 -0.109 0.000 2.213 43 K HA 0.771 5.090 4.320 -0.001 0.000 0.270 43 K C -0.874 175.510 176.600 -0.360 0.000 1.002 43 K CA -0.443 55.563 56.287 -0.469 0.000 0.868 43 K CB 1.745 33.940 32.500 -0.510 0.000 1.093 43 K HN 0.683 nan 8.250 nan 0.000 0.454 44 V N 0.246 119.910 119.914 -0.415 0.000 2.914 44 V HA 0.624 4.743 4.120 -0.001 0.000 0.314 44 V C -1.148 174.745 176.094 -0.336 0.000 1.084 44 V CA -0.789 61.276 62.300 -0.391 0.000 0.963 44 V CB 1.841 33.358 31.823 -0.510 0.000 1.025 44 V HN 0.864 nan 8.190 nan 0.000 0.432 45 E N 1.907 121.932 120.200 -0.291 0.000 2.263 45 E HA 0.656 5.005 4.350 -0.001 0.000 0.268 45 E C -0.885 175.602 176.600 -0.188 0.000 0.884 45 E CA -0.561 55.715 56.400 -0.207 0.000 0.766 45 E CB 2.429 32.031 29.700 -0.163 0.000 1.196 45 E HN 1.084 nan 8.360 nan 0.000 0.416 46 T N -1.174 113.293 114.554 -0.144 0.000 2.901 46 T HA 0.272 4.621 4.350 -0.001 0.000 0.293 46 T C 0.228 174.887 174.700 -0.068 0.000 1.084 46 T CA -0.782 61.253 62.100 -0.110 0.000 1.008 46 T CB 1.600 70.406 68.868 -0.103 0.000 1.170 46 T HN 0.105 nan 8.240 nan 0.000 0.509 47 D N 1.270 121.641 120.400 -0.049 0.000 2.144 47 D HA 0.073 4.712 4.640 -0.001 0.000 0.200 47 D C 1.278 177.563 176.300 -0.025 0.000 0.978 47 D CA 1.747 55.727 54.000 -0.033 0.000 0.833 47 D CB -0.005 40.780 40.800 -0.024 0.000 0.961 47 D HN 0.881 nan 8.370 nan 0.000 0.470 48 T N -2.767 111.774 114.554 -0.021 0.000 2.865 48 T HA 0.325 4.674 4.350 -0.001 0.000 0.294 48 T C 0.723 175.418 174.700 -0.008 0.000 1.119 48 T CA -0.851 61.242 62.100 -0.012 0.000 1.007 48 T CB 1.748 70.613 68.868 -0.005 0.000 1.225 48 T HN -0.151 nan 8.240 nan 0.000 0.515 49 L N 1.120 122.342 121.223 -0.002 0.000 2.093 49 L HA 0.183 4.523 4.340 -0.001 0.000 0.208 49 L C 2.569 179.448 176.870 0.014 0.000 1.085 49 L CA 1.970 56.813 54.840 0.005 0.000 0.755 49 L CB -0.827 41.236 42.059 0.007 0.000 0.904 49 L HN 0.907 nan 8.230 nan 0.000 0.435 50 K N -0.783 119.624 120.400 0.012 0.000 2.103 50 K HA -0.213 4.106 4.320 -0.001 0.000 0.207 50 K C 1.591 178.207 176.600 0.026 0.000 1.048 50 K CA 1.866 58.164 56.287 0.017 0.000 0.930 50 K CB -0.225 32.282 32.500 0.012 0.000 0.716 50 K HN 0.380 nan 8.250 nan 0.000 0.444 51 D N 0.912 121.324 120.400 0.021 0.000 2.144 51 D HA -0.144 4.496 4.640 -0.001 0.000 0.200 51 D C 1.909 178.244 176.300 0.059 0.000 0.978 51 D CA 0.714 54.733 54.000 0.031 0.000 0.833 51 D CB -0.109 40.695 40.800 0.007 0.000 0.961 51 D HN 0.193 nan 8.370 nan 0.000 0.470 52 L N 1.382 122.629 121.223 0.040 0.000 2.056 52 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 52 L C 1.368 178.309 176.870 0.118 0.000 1.078 52 L CA 1.794 56.675 54.840 0.068 0.000 0.749 52 L CB -0.516 41.558 42.059 0.025 0.000 0.901 52 L HN -0.191 nan 8.230 nan 0.000 0.433 53 D N -0.524 119.920 120.400 0.072 0.000 2.104 53 D HA -0.233 4.406 4.640 -0.001 0.000 0.194 53 D C 2.174 178.514 176.300 0.066 0.000 0.994 53 D CA 1.573 55.609 54.000 0.060 0.000 0.830 53 D CB -0.186 40.636 40.800 0.037 0.000 0.959 53 D HN 0.551 nan 8.370 nan 0.000 0.452 54 Q N -0.759 119.084 119.800 0.072 0.000 2.167 54 Q HA -0.112 4.227 4.340 -0.001 0.000 0.202 54 Q C 2.020 178.073 176.000 0.088 0.000 0.970 54 Q CA 0.580 56.421 55.803 0.063 0.000 0.855 54 Q CB -0.180 28.593 28.738 0.058 0.000 0.911 54 Q HN 0.273 nan 8.270 nan 0.000 0.438 55 F N 1.277 121.220 119.950 -0.012 0.000 2.146 55 F HA -0.206 4.321 4.527 -0.001 0.000 0.298 55 F C 1.805 177.599 175.800 -0.010 0.000 1.096 55 F CA 0.956 58.948 58.000 -0.014 0.000 1.275 55 F CB 0.013 39.001 39.000 -0.020 0.000 1.008 55 F HN -0.032 nan 8.300 nan 0.000 0.480 56 I N 0.558 121.147 120.570 0.032 0.000 2.163 56 I HA -0.247 3.922 4.170 -0.001 0.000 0.240 56 I C 2.661 178.714 176.117 -0.108 0.000 1.081 56 I CA 2.107 63.370 61.300 -0.060 0.000 1.353 56 I CB -1.967 36.057 38.000 0.040 0.000 1.054 56 I HN 0.317 nan 8.210 nan 0.000 0.407 57 T N -1.474 113.047 114.554 -0.055 0.000 2.896 57 T HA -0.044 4.305 4.350 -0.001 0.000 0.263 57 T C 1.554 176.209 174.700 -0.074 0.000 1.050 57 T CA 0.793 62.862 62.100 -0.052 0.000 1.140 57 T CB -0.108 68.748 68.868 -0.020 0.000 0.877 57 T HN 0.193 nan 8.240 nan 0.000 0.457 58 E N 0.851 121.001 120.200 -0.083 0.000 2.340 58 E HA 0.157 4.506 4.350 -0.001 0.000 0.194 58 E C 1.919 178.438 176.600 -0.133 0.000 0.996 58 E CA 0.496 56.847 56.400 -0.081 0.000 0.869 58 E CB 0.154 29.830 29.700 -0.040 0.000 0.835 58 E HN 0.546 nan 8.360 nan 0.000 0.493 59 K N 0.158 120.405 120.400 -0.256 0.000 2.324 59 K HA 0.184 4.504 4.320 -0.001 0.000 0.222 59 K C 2.125 178.519 176.600 -0.343 0.000 1.107 59 K CA -0.198 55.881 56.287 -0.346 0.000 0.873 59 K CB -0.175 31.943 32.500 -0.636 0.000 1.270 59 K HN -0.044 nan 8.250 nan 0.000 0.456 60 I N 2.221 122.503 120.570 -0.480 0.000 2.091 60 I HA -0.243 3.927 4.170 -0.001 0.000 0.239 60 I C 2.098 178.123 176.117 -0.153 0.000 1.061 60 I CA 1.611 62.734 61.300 -0.295 0.000 1.317 60 I CB -1.012 36.831 38.000 -0.261 0.000 1.031 60 I HN 0.212 nan 8.210 nan 0.000 0.401 61 R N 0.583 121.006 120.500 -0.128 0.000 2.339 61 R HA -0.058 4.282 4.340 -0.001 0.000 0.199 61 R C 1.569 177.831 176.300 -0.063 0.000 1.018 61 R CA 0.372 56.428 56.100 -0.073 0.000 1.036 61 R CB -0.052 30.216 30.300 -0.053 0.000 0.899 61 R HN 0.432 nan 8.270 nan 0.000 0.473 62 K N 0.042 120.394 120.400 -0.080 0.000 2.374 62 K HA 0.187 4.506 4.320 -0.001 0.000 0.196 62 K C 0.173 176.741 176.600 -0.053 0.000 1.023 62 K CA 0.174 56.425 56.287 -0.060 0.000 1.103 62 K CB 0.522 32.985 32.500 -0.062 0.000 0.848 62 K HN 0.089 nan 8.250 nan 0.000 0.528 63 M N 2.723 122.288 119.600 -0.060 0.000 2.069 63 M HA 0.138 4.617 4.480 -0.001 0.000 0.349 63 M C -1.683 174.599 176.300 -0.030 0.000 1.194 63 M CA -1.893 53.380 55.300 -0.045 0.000 1.081 63 M CB 1.098 33.666 32.600 -0.053 0.000 1.500 63 M HN -0.189 nan 8.290 nan 0.000 0.438 64 P HA -0.170 nan 4.420 nan 0.000 0.219 64 P C 0.302 177.597 177.300 -0.009 0.000 1.146 64 P CA 1.504 64.595 63.100 -0.014 0.000 0.808 64 P CB 0.180 31.873 31.700 -0.012 0.000 0.779 65 E N -0.164 120.030 120.200 -0.009 0.000 2.274 65 E HA 0.010 4.359 4.350 -0.001 0.000 0.194 65 E C 0.923 177.525 176.600 0.003 0.000 0.996 65 E CA 0.359 56.757 56.400 -0.003 0.000 0.840 65 E CB -0.469 29.229 29.700 -0.003 0.000 0.772 65 E HN 0.369 nan 8.360 nan 0.000 0.491 66 I N 1.780 122.350 120.570 -0.000 0.000 2.352 66 I HA 0.024 4.193 4.170 -0.001 0.000 0.290 66 I C 1.000 177.124 176.117 0.013 0.000 1.036 66 I CA 0.096 61.402 61.300 0.010 0.000 1.336 66 I CB 1.188 39.188 38.000 0.001 0.000 1.407 66 I HN 0.046 nan 8.210 nan 0.000 0.497 67 Q N 5.207 125.022 119.800 0.025 0.000 2.390 67 Q HA 0.315 4.654 4.340 -0.001 0.000 0.216 67 Q C 0.299 176.319 176.000 0.034 0.000 0.916 67 Q CA 0.585 56.401 55.803 0.023 0.000 0.911 67 Q CB 1.176 29.924 28.738 0.017 0.000 1.035 67 Q HN 0.633 nan 8.270 nan 0.000 0.541 68 M N 0.992 120.627 119.600 0.058 0.000 2.371 68 M HA 0.318 4.798 4.480 -0.001 0.000 0.287 68 M C -1.663 174.717 176.300 0.134 0.000 1.149 68 M CA -0.343 55.006 55.300 0.082 0.000 0.929 68 M CB 2.458 35.104 32.600 0.076 0.000 1.683 68 M HN 0.070 nan 8.290 nan 0.000 0.470 69 T N -0.110 114.516 114.554 0.121 0.000 2.906 69 T HA 0.739 5.088 4.350 -0.001 0.000 0.295 69 T C -0.988 173.776 174.700 0.107 0.000 1.075 69 T CA -0.810 61.361 62.100 0.117 0.000 1.005 69 T CB 1.907 70.815 68.868 0.066 0.000 1.136 69 T HN 0.598 nan 8.240 nan 0.000 0.498 70 S N 0.643 116.368 115.700 0.042 0.000 2.736 70 S HA 0.590 5.059 4.470 -0.001 0.000 0.285 70 S C -0.954 173.630 174.600 -0.026 0.000 1.163 70 S CA -0.525 57.680 58.200 0.010 0.000 1.025 70 S CB 1.108 64.299 63.200 -0.015 0.000 1.030 70 S HN 0.879 nan 8.310 nan 0.000 0.486 71 T N 5.938 120.502 114.554 0.016 0.000 2.794 71 T HA 0.533 4.882 4.350 -0.001 0.000 0.280 71 T C -0.445 174.278 174.700 0.038 0.000 0.987 71 T CA -0.375 61.745 62.100 0.034 0.000 0.993 71 T CB 0.922 69.820 68.868 0.050 0.000 0.939 71 T HN 0.635 nan 8.240 nan 0.000 0.449 72 M N 3.934 123.572 119.600 0.063 0.000 2.134 72 M HA 0.486 4.965 4.480 -0.001 0.000 0.310 72 M C -0.783 175.579 176.300 0.103 0.000 0.966 72 M CA -0.527 54.816 55.300 0.071 0.000 0.922 72 M CB 1.559 34.196 32.600 0.060 0.000 1.537 72 M HN 0.405 nan 8.290 nan 0.000 0.424 73 I N 2.655 123.266 120.570 0.068 0.000 2.331 73 I HA 0.458 4.627 4.170 -0.001 0.000 0.292 73 I C 0.618 176.774 176.117 0.065 0.000 0.998 73 I CA -0.660 60.674 61.300 0.056 0.000 1.267 73 I CB 1.530 39.548 38.000 0.031 0.000 1.386 73 I HN 0.731 nan 8.210 nan 0.000 0.476 74 A N 7.924 130.790 122.820 0.077 0.000 2.462 74 A HA 0.613 4.933 4.320 -0.001 0.000 0.243 74 A C -0.108 177.500 177.584 0.041 0.000 1.076 74 A CA 0.045 52.128 52.037 0.076 0.000 0.773 74 A CB 0.199 19.254 19.000 0.091 0.000 1.010 74 A HN 0.786 nan 8.150 nan 0.000 0.493 75 I N 0.000 120.591 120.570 0.035 0.000 2.984 75 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 75 I CA 0.000 61.313 61.300 0.022 0.000 1.566 75 I CB 0.000 38.011 38.000 0.018 0.000 1.214 75 I HN 0.000 nan 8.210 nan 0.000 0.494