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 2b9n_1_X DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF XNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDXQEVA 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.941 174.600 0.569 0.000 0.000 1 S CA 0.000 58.408 58.200 0.346 0.000 0.000 1 S CB 0.000 63.297 63.200 0.161 0.000 0.000 2 W N 2.826 124.126 121.300 -0.000 0.000 4.227 2 W HA 0.265 4.925 4.660 -0.000 0.000 0.326 2 W C 0.409 176.928 176.519 0.001 0.000 3.449 2 W CA 0.763 58.109 57.345 0.001 0.000 1.287 2 W CB -1.593 27.868 29.460 0.002 0.000 1.969 2 W HN 0.689 nan 8.180 nan 0.000 0.423 3 D N 1.546 121.828 120.400 -0.198 0.000 2.946 3 D HA -0.120 4.520 4.640 0.000 0.000 0.544 3 D C 1.056 177.211 176.300 -0.240 0.000 0.766 3 D CA 4.210 58.002 54.000 -0.346 0.000 1.300 3 D CB -0.140 40.187 40.800 -0.787 0.000 0.938 3 D HN 0.991 nan 8.370 nan 0.000 0.299 4 V N -4.064 115.679 119.914 -0.286 0.000 6.970 4 V HA 0.205 4.325 4.120 0.000 0.000 0.055 4 V C 1.280 177.264 176.094 -0.183 0.000 0.787 4 V CA -0.058 62.132 62.300 -0.182 0.000 0.746 4 V CB -0.683 31.073 31.823 -0.111 0.000 1.417 4 V HN 0.413 nan 8.190 nan 0.000 0.683 5 I N 0.476 120.958 120.570 -0.147 0.000 3.852 5 I HA 0.401 4.571 4.170 0.000 0.000 0.170 5 I C 1.457 177.493 176.117 -0.135 0.000 1.534 5 I CA 0.916 62.130 61.300 -0.144 0.000 0.791 5 I CB 0.449 38.359 38.000 -0.150 0.000 1.878 5 I HN 0.721 nan 8.210 nan 0.000 0.942 6 K N -1.402 118.929 120.400 -0.115 0.000 3.654 6 K HA 0.227 4.547 4.320 0.000 0.000 0.263 6 K C -0.813 175.787 176.600 -0.000 0.000 1.476 6 K CA -0.234 56.001 56.287 -0.087 0.000 1.369 6 K CB 0.641 33.048 32.500 -0.155 0.000 2.428 6 K HN 0.746 nan 8.250 nan 0.000 0.520 7 H N -1.341 117.680 119.070 -0.082 0.000 2.950 7 H HA 0.425 4.981 4.556 0.000 0.000 0.272 7 H C -2.969 172.360 175.328 0.001 0.000 1.495 7 H CA -1.521 54.499 56.048 -0.046 0.000 1.183 7 H CB 1.181 30.895 29.762 -0.079 0.000 1.867 7 H HN 0.023 nan 8.280 nan 0.000 0.597 8 P HA 0.190 nan 4.420 nan 0.000 0.258 8 P C -1.005 176.306 177.300 0.020 0.000 1.647 8 P CA -0.179 62.972 63.100 0.085 0.000 1.099 8 P CB -0.563 31.194 31.700 0.095 0.000 1.604 9 H N 1.277 120.230 119.070 -0.196 0.000 3.157 9 H HA 0.148 4.704 4.556 -0.000 0.000 0.299 9 H C 0.212 175.479 175.328 -0.103 0.000 0.961 9 H CA 0.278 56.264 56.048 -0.103 0.000 1.428 9 H CB 0.293 29.978 29.762 -0.129 0.000 1.459 9 H HN 0.126 nan 8.280 nan 0.000 0.566 10 V N 4.119 124.114 119.914 0.134 0.000 2.487 10 V HA 0.502 4.622 4.120 0.000 0.000 0.298 10 V C 0.123 176.231 176.094 0.023 0.000 1.028 10 V CA -0.457 61.860 62.300 0.030 0.000 0.860 10 V CB 1.915 33.756 31.823 0.030 0.000 0.991 10 V HN 0.936 nan 8.190 nan 0.000 0.427 11 T N 1.759 116.304 114.554 -0.014 0.000 2.774 11 T HA 0.276 4.626 4.350 0.000 0.000 0.325 11 T C 0.571 175.262 174.700 -0.015 0.000 1.753 11 T CA -0.105 61.989 62.100 -0.010 0.000 1.024 11 T CB 1.450 70.312 68.868 -0.009 0.000 1.628 11 T HN 0.644 nan 8.240 nan 0.000 0.497 12 E N 1.458 121.655 120.200 -0.005 0.000 2.164 12 E HA -0.276 4.074 4.350 0.000 0.000 0.233 12 E C 1.536 178.147 176.600 0.018 0.000 1.073 12 E CA 2.548 58.950 56.400 0.004 0.000 0.941 12 E CB -0.254 29.451 29.700 0.008 0.000 0.820 12 E HN 0.547 nan 8.360 nan 0.000 0.486 13 K N 0.353 120.770 120.400 0.027 0.000 1.975 13 K HA -0.067 4.253 4.320 0.000 0.000 0.224 13 K C 1.971 178.601 176.600 0.050 0.000 1.038 13 K CA 1.293 57.618 56.287 0.064 0.000 1.009 13 K CB -1.174 31.352 32.500 0.044 0.000 0.750 13 K HN 0.226 nan 8.250 nan 0.000 0.445 14 A N 1.322 124.145 122.820 0.005 0.000 1.827 14 A HA -0.452 3.868 4.320 0.000 0.000 0.262 14 A C 2.186 179.705 177.584 -0.109 0.000 2.408 14 A CA 3.783 55.785 52.037 -0.059 0.000 0.827 14 A CB -1.420 17.525 19.000 -0.092 0.000 0.840 14 A HN 0.473 nan 8.150 nan 0.000 0.513 15 M N -0.007 119.531 119.600 -0.103 0.000 2.270 15 M HA -0.327 4.153 4.480 0.000 0.000 0.254 15 M C 1.770 177.931 176.300 -0.232 0.000 1.072 15 M CA 2.548 57.767 55.300 -0.136 0.000 1.077 15 M CB -1.208 31.344 32.600 -0.079 0.000 1.288 15 M HN 0.800 nan 8.290 nan 0.000 0.424 16 N N 0.096 118.702 118.700 -0.157 0.000 2.459 16 N HA -0.111 4.629 4.740 0.000 0.000 0.181 16 N C 0.667 175.556 175.510 -1.035 0.000 1.046 16 N CA 1.544 54.405 53.050 -0.315 0.000 0.904 16 N CB -0.737 37.924 38.487 0.290 0.000 0.964 16 N HN 0.499 nan 8.380 nan 0.000 0.444 17 D N 1.833 122.171 120.400 -0.103 0.000 2.107 17 D HA -0.052 4.588 4.640 0.000 0.000 0.204 17 D C 2.019 178.274 176.300 -0.075 0.000 0.978 17 D CA 0.898 55.108 54.000 0.350 0.000 0.852 17 D CB -0.421 40.485 40.800 0.177 0.000 1.008 17 D HN 0.089 nan 8.370 nan 0.000 0.458 18 M N 1.309 120.771 119.600 -0.231 0.000 2.346 18 M HA -0.058 4.422 4.480 0.000 0.000 0.263 18 M C 1.256 177.369 176.300 -0.312 0.000 1.064 18 M CA 0.880 56.040 55.300 -0.233 0.000 1.083 18 M CB -1.266 31.153 32.600 -0.302 0.000 1.399 18 M HN 0.108 nan 8.290 nan 0.000 0.435 19 D N 1.601 121.615 120.400 -0.644 0.000 1.536 19 D HA -0.111 4.529 4.640 0.000 0.000 0.316 19 D C 0.676 176.655 176.300 -0.534 0.000 1.120 19 D CA 0.145 53.724 54.000 -0.702 0.000 0.929 19 D CB -0.582 39.626 40.800 -0.988 0.000 1.553 19 D HN 0.199 nan 8.370 nan 0.000 0.511 23 K N -0.761 119.723 120.400 0.140 0.000 2.128 23 K HA -0.217 4.103 4.320 0.000 0.000 0.209 23 K C -1.219 175.461 176.600 0.134 0.000 1.577 23 K CA 1.051 57.417 56.287 0.132 0.000 0.659 23 K CB -0.902 31.680 32.500 0.137 0.000 0.684 23 K HN 0.406 nan 8.250 nan 0.000 0.906 24 L N 0.203 121.546 121.223 0.199 0.000 3.992 24 L HA 0.169 4.509 4.340 0.000 0.000 0.266 24 L C -1.563 175.535 176.870 0.381 0.000 1.014 24 L CA -0.497 54.419 54.840 0.128 0.000 1.217 24 L CB 1.361 43.742 42.059 0.537 0.000 1.997 24 L HN 0.406 nan 8.230 nan 0.000 0.604 25 Q N 3.038 122.483 119.800 -0.591 0.000 2.274 25 Q HA 0.925 5.265 4.340 0.000 0.000 0.260 25 Q C -0.952 174.680 176.000 -0.614 0.000 0.974 25 Q CA -0.361 55.328 55.803 -0.189 0.000 0.876 25 Q CB 2.358 31.051 28.738 -0.075 0.000 1.297 25 Q HN 0.394 nan 8.270 nan 0.000 0.446 26 F N -1.172 118.824 119.950 0.078 0.000 2.831 26 F HA 0.689 5.216 4.527 0.000 0.000 0.318 26 F C -0.635 175.376 175.800 0.351 0.000 1.174 26 F CA -1.914 56.095 58.000 0.015 0.000 0.918 26 F CB 0.505 39.412 39.000 -0.155 0.000 1.364 26 F HN 0.421 nan 8.300 nan 0.000 0.475 27 A N 1.132 123.565 122.820 -0.646 0.000 2.316 27 A HA 0.637 4.957 4.320 0.000 0.000 0.311 27 A C -0.707 176.772 177.584 -0.175 0.000 1.339 27 A CA -0.524 51.108 52.037 -0.675 0.000 0.960 27 A CB -0.440 17.723 19.000 -1.395 0.000 1.152 27 A HN 1.057 nan 8.150 nan 0.000 0.547 28 V N 1.794 121.722 119.914 0.022 0.000 2.318 28 V HA 0.284 4.404 4.120 0.000 0.000 0.271 28 V C 0.910 176.990 176.094 -0.024 0.000 1.030 28 V CA -0.229 62.050 62.300 -0.034 0.000 0.844 28 V CB 0.773 32.582 31.823 -0.024 0.000 1.015 28 V HN 0.872 nan 8.190 nan 0.000 0.460 29 D N 4.730 125.097 120.400 -0.055 0.000 3.248 29 D HA -0.350 4.290 4.640 0.000 0.000 0.190 29 D C 1.168 177.459 176.300 -0.016 0.000 1.167 29 D CA 3.154 57.129 54.000 -0.042 0.000 0.914 29 D CB 0.222 40.979 40.800 -0.072 0.000 0.880 29 D HN 1.180 nan 8.370 nan 0.000 0.498 30 D N -4.924 115.466 120.400 -0.017 0.000 2.125 30 D HA -0.177 4.463 4.640 0.000 0.000 0.249 30 D C 0.844 177.136 176.300 -0.014 0.000 0.851 30 D CA 0.944 54.940 54.000 -0.006 0.000 1.521 30 D CB -1.315 39.487 40.800 0.004 0.000 1.397 30 D HN 0.209 nan 8.370 nan 0.000 0.720 31 R N 1.992 122.481 120.500 -0.019 0.000 3.453 31 R HA 0.496 4.836 4.340 0.000 0.000 0.168 31 R C 1.001 177.284 176.300 -0.028 0.000 0.688 31 R CA 1.201 57.289 56.100 -0.020 0.000 1.349 31 R CB -1.107 29.178 30.300 -0.025 0.000 0.630 31 R HN 1.053 nan 8.270 nan 0.000 0.482 32 A N -0.678 122.123 122.820 -0.032 0.000 2.540 32 A HA -0.132 4.188 4.320 0.000 0.000 0.325 32 A C 0.387 177.950 177.584 -0.034 0.000 1.952 32 A CA 1.224 53.239 52.037 -0.037 0.000 2.090 32 A CB -0.639 18.328 19.000 -0.055 0.000 1.200 32 A HN 0.546 nan 8.150 nan 0.000 0.511 33 S N 0.640 116.321 115.700 -0.031 0.000 2.841 33 S HA 0.620 5.090 4.470 0.000 0.000 0.318 33 S C 1.423 176.003 174.600 -0.033 0.000 1.127 33 S CA 0.050 58.233 58.200 -0.028 0.000 0.883 33 S CB 0.657 63.846 63.200 -0.018 0.000 1.271 33 S HN 0.782 nan 8.310 nan 0.000 0.567 34 K N 0.794 121.177 120.400 -0.028 0.000 2.037 34 K HA -0.202 4.118 4.320 0.000 0.000 0.229 34 K C 1.638 178.219 176.600 -0.031 0.000 1.040 34 K CA 2.164 58.434 56.287 -0.029 0.000 0.981 34 K CB -1.923 30.566 32.500 -0.019 0.000 0.749 34 K HN 0.724 nan 8.250 nan 0.000 0.451 35 G N 1.641 110.426 108.800 -0.024 0.000 1.969 35 G HA2 -0.308 3.652 3.960 0.000 0.000 0.228 35 G HA3 -0.308 3.652 3.960 0.000 0.000 0.228 35 G C 1.047 175.929 174.900 -0.030 0.000 1.464 35 G CA 1.550 46.636 45.100 -0.022 0.000 1.035 35 G HN 0.568 nan 8.290 nan 0.000 0.390 36 E N -0.557 119.627 120.200 -0.027 0.000 2.476 36 E HA -0.322 4.028 4.350 0.000 0.000 0.241 36 E C 2.304 178.874 176.600 -0.051 0.000 1.154 36 E CA 1.890 58.270 56.400 -0.034 0.000 1.002 36 E CB -1.049 28.633 29.700 -0.030 0.000 0.834 36 E HN 0.228 nan 8.360 nan 0.000 0.454 37 V N 2.128 122.009 119.914 -0.055 0.000 2.275 37 V HA -0.201 3.919 4.120 0.000 0.000 0.215 37 V C 2.414 178.457 176.094 -0.084 0.000 1.008 37 V CA 1.469 63.723 62.300 -0.077 0.000 1.036 37 V CB -1.277 30.502 31.823 -0.072 0.000 0.663 37 V HN 0.554 nan 8.190 nan 0.000 0.468 38 A N 0.024 122.797 122.820 -0.077 0.000 2.262 38 A HA -0.456 3.864 4.320 0.000 0.000 0.280 38 A C 1.526 179.069 177.584 -0.068 0.000 3.215 38 A CA 2.915 54.910 52.037 -0.071 0.000 1.023 38 A CB -1.816 17.158 19.000 -0.044 0.000 0.585 38 A HN 0.753 nan 8.150 nan 0.000 0.462 39 D N -1.703 118.669 120.400 -0.047 0.000 2.427 39 D HA -0.155 4.485 4.640 0.000 0.000 0.597 39 D C 1.853 178.120 176.300 -0.054 0.000 0.802 39 D CA 3.062 57.038 54.000 -0.040 0.000 1.479 39 D CB -1.038 39.742 40.800 -0.034 0.000 1.028 39 D HN 1.447 nan 8.370 nan 0.000 0.322 40 A N -1.013 121.773 122.820 -0.056 0.000 1.724 40 A HA -0.420 3.900 4.320 0.000 0.000 0.348 40 A C 2.406 179.951 177.584 -0.064 0.000 4.921 40 A CA 4.364 56.360 52.037 -0.068 0.000 1.023 40 A CB -1.723 17.217 19.000 -0.101 0.000 0.540 40 A HN 0.474 nan 8.150 nan 0.000 0.472 41 V N -0.740 119.109 119.914 -0.107 0.000 2.232 41 V HA -0.447 3.673 4.120 0.000 0.000 0.254 41 V C 2.301 178.387 176.094 -0.014 0.000 1.058 41 V CA 3.327 65.565 62.300 -0.104 0.000 1.048 41 V CB -1.280 30.450 31.823 -0.154 0.000 0.668 41 V HN 0.780 nan 8.190 nan 0.000 0.462 42 E N -0.372 119.817 120.200 -0.018 0.000 2.072 42 E HA -0.346 4.004 4.350 0.000 0.000 0.218 42 E C 2.161 178.771 176.600 0.016 0.000 1.051 42 E CA 2.348 58.751 56.400 0.006 0.000 0.880 42 E CB -0.194 29.502 29.700 -0.007 0.000 0.783 42 E HN 0.739 nan 8.360 nan 0.000 0.473 43 E N 0.238 120.439 120.200 0.003 0.000 2.070 43 E HA -0.256 4.094 4.350 0.000 0.000 0.197 43 E C 1.891 178.499 176.600 0.014 0.000 1.004 43 E CA 1.503 57.906 56.400 0.004 0.000 0.805 43 E CB -0.277 29.421 29.700 -0.003 0.000 0.744 43 E HN 0.231 nan 8.360 nan 0.000 0.451 44 Q N 0.074 119.890 119.800 0.027 0.000 1.942 44 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 44 Q C 0.096 176.149 176.000 0.087 0.000 0.987 44 Q CA 1.332 57.167 55.803 0.055 0.000 0.844 44 Q CB -0.598 28.181 28.738 0.069 0.000 0.911 44 Q HN 0.373 nan 8.270 nan 0.000 0.423 45 Y N 2.273 122.560 120.300 -0.020 0.000 2.425 45 Y HA 0.083 4.633 4.550 -0.000 0.000 0.347 45 Y C 0.517 176.416 175.900 -0.002 0.000 0.976 45 Y CA -0.438 57.660 58.100 -0.003 0.000 1.190 45 Y CB 0.449 38.912 38.460 0.006 0.000 1.136 45 Y HN 0.311 nan 8.280 nan 0.000 0.517 46 D N 1.627 121.931 120.400 -0.160 0.000 1.708 46 D HA -0.314 4.326 4.640 0.000 0.000 0.603 46 D C 0.551 176.858 176.300 0.012 0.000 0.756 46 D CA 2.097 56.042 54.000 -0.091 0.000 1.689 46 D CB -1.618 39.090 40.800 -0.154 0.000 0.704 46 D HN 0.345 nan 8.370 nan 0.000 0.306 47 V N -1.006 118.940 119.914 0.053 0.000 3.086 47 V HA 0.040 4.160 4.120 0.000 0.000 0.273 47 V C 1.310 177.446 176.094 0.070 0.000 1.480 47 V CA 0.692 63.038 62.300 0.076 0.000 1.481 47 V CB -0.757 31.138 31.823 0.120 0.000 0.944 47 V HN 0.685 nan 8.190 nan 0.000 0.532 48 T N 0.416 114.997 114.554 0.046 0.000 3.133 48 T HA 0.410 4.760 4.350 0.000 0.000 0.329 48 T C 0.303 175.018 174.700 0.025 0.000 1.248 48 T CA -0.019 62.099 62.100 0.030 0.000 0.933 48 T CB 0.549 69.428 68.868 0.019 0.000 1.943 48 T HN 0.932 nan 8.240 nan 0.000 0.572 49 V N 2.788 122.709 119.914 0.012 0.000 2.229 49 V HA 0.143 4.263 4.120 0.000 0.000 0.245 49 V C 1.289 177.387 176.094 0.007 0.000 1.243 49 V CA -0.367 61.934 62.300 0.002 0.000 1.176 49 V CB -1.168 30.652 31.823 -0.005 0.000 1.323 49 V HN 0.695 nan 8.190 nan 0.000 0.499 50 E N 2.254 122.462 120.200 0.013 0.000 1.992 50 E HA -0.082 4.268 4.350 0.000 0.000 0.202 50 E C 0.744 177.352 176.600 0.013 0.000 1.007 50 E CA 1.103 57.515 56.400 0.020 0.000 0.857 50 E CB 0.028 29.747 29.700 0.032 0.000 0.796 50 E HN 0.695 nan 8.360 nan 0.000 0.486 51 Q N -1.502 118.304 119.800 0.011 0.000 2.728 51 Q HA 0.636 4.976 4.340 0.000 0.000 0.378 51 Q C -0.874 175.128 176.000 0.002 0.000 0.670 51 Q CA -0.761 55.046 55.803 0.007 0.000 0.915 51 Q CB 2.058 30.805 28.738 0.014 0.000 1.128 51 Q HN 0.127 nan 8.270 nan 0.000 0.483 52 V N 0.153 120.071 119.914 0.006 0.000 2.890 52 V HA 0.255 4.375 4.120 0.000 0.000 0.270 52 V C -1.529 174.570 176.094 0.008 0.000 1.889 52 V CA -0.819 61.484 62.300 0.006 0.000 0.897 52 V CB 2.117 33.929 31.823 -0.017 0.000 1.373 52 V HN 0.786 nan 8.190 nan 0.000 0.417 53 N N -0.253 118.456 118.700 0.015 0.000 3.102 53 N HA 0.854 5.594 4.740 0.000 0.000 0.299 53 N C -1.383 174.134 175.510 0.012 0.000 1.482 53 N CA -0.118 52.938 53.050 0.011 0.000 0.785 53 N CB 2.724 41.220 38.487 0.014 0.000 1.680 53 N HN 0.925 nan 8.380 nan 0.000 0.594 54 T N -2.129 112.430 114.554 0.008 0.000 2.864 54 T HA 0.608 4.958 4.350 0.000 0.000 0.299 54 T C -1.124 173.578 174.700 0.004 0.000 1.166 54 T CA -0.637 61.467 62.100 0.006 0.000 1.007 54 T CB 2.930 71.797 68.868 -0.001 0.000 1.219 54 T HN 0.612 nan 8.240 nan 0.000 0.506 55 Q N 0.024 119.826 119.800 0.003 0.000 2.903 55 Q HA 0.300 4.641 4.340 0.000 0.000 0.277 55 Q C -1.249 174.747 176.000 -0.006 0.000 0.933 55 Q CA -0.652 55.148 55.803 -0.005 0.000 0.822 55 Q CB 1.197 29.927 28.738 -0.013 0.000 1.693 55 Q HN 0.970 nan 8.270 nan 0.000 0.447 56 N N -0.077 118.617 118.700 -0.009 0.000 2.599 56 N HA 0.635 5.375 4.740 0.000 0.000 0.147 56 N C -1.072 174.430 175.510 -0.013 0.000 1.447 56 N CA 0.141 53.188 53.050 -0.005 0.000 1.107 56 N CB 0.965 39.453 38.487 0.001 0.000 1.169 56 N HN 0.820 nan 8.380 nan 0.000 0.388 57 T N -1.210 113.339 114.554 -0.007 0.000 2.728 57 T HA -0.051 4.299 4.350 0.000 0.000 0.220 57 T C -1.204 173.495 174.700 -0.001 0.000 1.659 57 T CA -0.812 61.282 62.100 -0.009 0.000 1.021 57 T CB -0.169 68.687 68.868 -0.020 0.000 2.318 57 T HN 0.201 nan 8.240 nan 0.000 0.448 58 M N 3.549 123.149 119.600 -0.001 0.000 2.077 58 M HA 0.475 4.955 4.480 0.000 0.000 0.348 58 M C 0.670 176.974 176.300 0.006 0.000 1.252 58 M CA 0.763 56.065 55.300 0.004 0.000 1.096 58 M CB -0.087 32.515 32.600 0.003 0.000 1.568 58 M HN 0.765 nan 8.290 nan 0.000 0.456 59 D N 0.836 121.244 120.400 0.013 0.000 1.018 59 D HA 0.031 4.671 4.640 0.000 0.000 0.859 59 D C 0.925 177.243 176.300 0.030 0.000 0.471 59 D CA 0.707 54.718 54.000 0.020 0.000 1.249 59 D CB -0.077 40.733 40.800 0.017 0.000 1.833 59 D HN 0.630 nan 8.370 nan 0.000 0.363 60 G N 1.645 110.464 108.800 0.032 0.000 3.638 60 G HA2 -0.144 3.816 3.960 0.000 0.000 0.196 60 G HA3 -0.144 3.816 3.960 0.000 0.000 0.196 60 G C 0.025 174.956 174.900 0.051 0.000 1.315 60 G CA 0.443 45.567 45.100 0.041 0.000 0.944 60 G HN 0.691 nan 8.290 nan 0.000 0.434 61 E N 1.265 121.509 120.200 0.072 0.000 2.349 61 E HA 0.600 4.950 4.350 0.000 0.000 0.262 61 E C -0.510 176.137 176.600 0.079 0.000 1.088 61 E CA -0.474 55.993 56.400 0.111 0.000 0.899 61 E CB 1.412 31.253 29.700 0.235 0.000 1.044 61 E HN 0.275 nan 8.360 nan 0.000 0.420 62 K N 2.033 122.498 120.400 0.107 0.000 2.394 62 K HA 0.215 4.535 4.320 0.000 0.000 0.260 62 K C -0.862 175.796 176.600 0.096 0.000 0.967 62 K CA -0.624 55.702 56.287 0.065 0.000 0.855 62 K CB 1.190 33.712 32.500 0.037 0.000 1.101 62 K HN 0.383 nan 8.250 nan 0.000 0.433 63 K N 2.295 122.712 120.400 0.029 0.000 2.234 63 K HA 0.422 4.742 4.320 0.000 0.000 0.282 63 K C -0.877 175.758 176.600 0.058 0.000 1.039 63 K CA -0.311 55.986 56.287 0.017 0.000 0.928 63 K CB 1.562 34.022 32.500 -0.066 0.000 1.039 63 K HN 0.655 nan 8.250 nan 0.000 0.470 64 A N 2.360 125.255 122.820 0.125 0.000 2.556 64 A HA 0.723 5.043 4.320 0.000 0.000 0.294 64 A C -1.369 176.338 177.584 0.204 0.000 1.091 64 A CA -0.676 51.422 52.037 0.101 0.000 0.704 64 A CB 1.726 20.739 19.000 0.021 0.000 1.300 64 A HN 0.393 nan 8.150 nan 0.000 0.406 65 V N 0.592 120.584 119.914 0.131 0.000 2.808 65 V HA 0.549 4.669 4.120 0.000 0.000 0.308 65 V C -1.031 175.127 176.094 0.106 0.000 1.099 65 V CA -0.492 61.926 62.300 0.198 0.000 0.920 65 V CB 2.093 33.994 31.823 0.130 0.000 1.014 65 V HN 0.768 nan 8.190 nan 0.000 0.425 66 V N 4.568 124.577 119.914 0.160 0.000 2.357 66 V HA 0.428 4.548 4.120 0.000 0.000 0.281 66 V C 0.351 176.501 176.094 0.093 0.000 1.015 66 V CA -0.619 61.717 62.300 0.060 0.000 0.827 66 V CB 1.340 33.140 31.823 -0.039 0.000 1.018 66 V HN 0.860 nan 8.190 nan 0.000 0.432 67 R N 3.926 124.467 120.500 0.069 0.000 2.698 67 R HA 0.248 4.588 4.340 0.000 0.000 0.266 67 R C -0.173 176.167 176.300 0.067 0.000 1.026 67 R CA -0.214 55.929 56.100 0.070 0.000 1.102 67 R CB 0.407 30.738 30.300 0.050 0.000 0.978 67 R HN 0.614 nan 8.270 nan 0.000 0.436 68 L N 1.973 123.241 121.223 0.076 0.000 2.464 68 L HA 0.049 4.389 4.340 0.000 0.000 0.264 68 L C 1.363 178.272 176.870 0.065 0.000 1.199 68 L CA 0.055 54.941 54.840 0.077 0.000 0.818 68 L CB 1.056 43.166 42.059 0.084 0.000 1.102 68 L HN 0.691 nan 8.230 nan 0.000 0.473 69 S N 0.307 116.051 115.700 0.074 0.000 2.754 69 S HA 0.007 4.477 4.470 0.000 0.000 0.223 69 S C 0.772 175.405 174.600 0.055 0.000 0.951 69 S CA 0.106 58.343 58.200 0.063 0.000 0.954 69 S CB -0.638 62.607 63.200 0.075 0.000 0.780 69 S HN 0.778 nan 8.310 nan 0.000 0.509 70 E N -0.821 119.413 120.200 0.056 0.000 3.673 70 E HA -0.226 4.124 4.350 0.000 0.000 0.309 70 E C 0.010 176.639 176.600 0.049 0.000 0.819 70 E CA 1.313 57.742 56.400 0.049 0.000 1.111 70 E CB -1.432 28.291 29.700 0.038 0.000 1.561 70 E HN 0.614 nan 8.360 nan 0.000 0.450 71 D N -0.275 120.161 120.400 0.060 0.000 3.222 71 D HA 0.123 4.763 4.640 0.000 0.000 0.190 71 D C -0.294 176.051 176.300 0.076 0.000 1.235 71 D CA 0.255 54.289 54.000 0.058 0.000 1.213 71 D CB 0.532 41.363 40.800 0.051 0.000 1.103 71 D HN 0.111 nan 8.370 nan 0.000 0.468 72 D N -0.300 120.156 120.400 0.094 0.000 2.432 72 D HA 0.426 5.066 4.640 0.000 0.000 0.258 72 D C -0.755 175.692 176.300 0.246 0.000 1.146 72 D CA -0.233 53.839 54.000 0.121 0.000 1.015 72 D CB 0.945 41.787 40.800 0.070 0.000 1.107 72 D HN 0.218 nan 8.370 nan 0.000 0.529 76 E N 0.201 120.393 120.200 -0.014 0.000 2.984 76 E HA -0.303 4.047 4.350 0.000 0.000 0.204 76 E C -0.016 176.554 176.600 -0.051 0.000 0.887 76 E CA 2.676 59.046 56.400 -0.050 0.000 1.571 76 E CB -0.475 29.200 29.700 -0.041 0.000 1.568 76 E HN 0.361 nan 8.360 nan 0.000 0.437 77 V N 2.660 122.558 119.914 -0.027 0.000 2.054 77 V HA 0.306 4.426 4.120 0.000 0.000 0.243 77 V C 0.961 177.058 176.094 0.005 0.000 1.480 77 V CA 0.551 62.839 62.300 -0.020 0.000 1.440 77 V CB -1.589 30.228 31.823 -0.011 0.000 1.489 77 V HN 0.641 nan 8.190 nan 0.000 0.502 78 A N 0.000 122.817 122.820 -0.004 0.000 2.254 78 A HA 0.000 4.320 4.320 0.000 0.000 0.244 78 A CA 0.000 52.065 52.037 0.046 0.000 0.836 78 A CB 0.000 19.020 19.000 0.033 0.000 0.831 78 A HN 0.000 nan 8.150 nan 0.000 0.486