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 2b9p_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 0.568 0.000 0.000 1 S CA 0.000 58.407 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 2.832 124.131 121.300 -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 -1.592 27.869 29.460 0.002 0.000 1.969 2 W HN 0.688 nan 8.180 nan 0.000 0.423 3 D N 1.548 121.829 120.400 -0.198 0.000 2.946 3 D HA -0.120 4.520 4.640 0.000 0.000 0.544 3 D C 1.055 177.211 176.300 -0.240 0.000 0.766 3 D CA 4.209 58.002 54.000 -0.346 0.000 1.300 3 D CB -0.140 40.187 40.800 -0.788 0.000 0.938 3 D HN 0.990 nan 8.370 nan 0.000 0.299 4 V N -4.063 115.680 119.914 -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 -0.059 62.131 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 0.475 120.957 120.570 -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 0.918 62.132 61.300 -0.144 0.000 0.791 5 I CB 0.447 38.357 38.000 -0.150 0.000 1.878 5 I HN 0.721 nan 8.210 nan 0.000 0.942 6 K N -1.403 118.928 120.400 -0.115 0.000 3.654 6 K HA 0.227 4.547 4.320 0.000 0.000 0.263 6 K C -0.814 175.785 176.600 -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 -1.522 54.498 56.048 -0.046 0.000 1.183 7 H CB 1.181 30.896 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 -1.006 176.306 177.300 0.020 0.000 1.647 8 P CA -0.180 62.970 63.100 0.085 0.000 1.099 8 P CB -0.560 31.197 31.700 0.095 0.000 1.604 9 H N 1.275 120.227 119.070 -0.196 0.000 3.157 9 H HA 0.147 4.703 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 0.281 56.267 56.048 -0.102 0.000 1.428 9 H CB 0.294 29.979 29.762 -0.129 0.000 1.459 9 H HN 0.126 nan 8.280 nan 0.000 0.566 10 V N 4.115 124.110 119.914 0.134 0.000 2.487 10 V HA 0.502 4.622 4.120 0.000 0.000 0.298 10 V C 0.121 176.229 176.094 0.023 0.000 1.028 10 V CA -0.458 61.860 62.300 0.030 0.000 0.860 10 V CB 1.916 33.757 31.823 0.030 0.000 0.991 10 V HN 0.937 nan 8.190 nan 0.000 0.427 11 T N 1.758 116.303 114.554 -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 -0.104 61.991 62.100 -0.010 0.000 1.024 11 T CB 1.448 70.311 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 2.550 58.952 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 0.548 nan 8.360 nan 0.000 0.486 13 K N 0.353 120.769 120.400 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 1.294 57.620 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 2.187 179.705 177.584 -0.109 0.000 2.408 14 A CA 3.782 55.784 52.037 -0.059 0.000 0.827 14 A CB -1.419 17.526 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 2.547 57.766 55.300 -0.136 0.000 1.077 15 M CB -1.208 31.345 32.600 -0.079 0.000 1.288 15 M HN 0.800 nan 8.290 nan 0.000 0.424 16 N N 0.097 118.702 118.700 -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 -1.036 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 0.289 0.000 0.964 16 N HN 0.499 nan 8.380 nan 0.000 0.444 17 D N 1.832 122.170 120.400 -0.103 0.000 2.107 17 D HA -0.051 4.589 4.640 0.000 0.000 0.204 17 D C 2.021 178.276 176.300 -0.074 0.000 0.978 17 D CA 0.897 55.107 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 1.311 120.773 119.600 -0.231 0.000 2.346 18 M HA -0.059 4.421 4.480 0.000 0.000 0.263 18 M C 1.260 177.373 176.300 -0.312 0.000 1.064 18 M CA 0.885 56.045 55.300 -0.233 0.000 1.083 18 M CB -1.268 31.151 32.600 -0.302 0.000 1.399 18 M HN 0.108 nan 8.290 nan 0.000 0.435 19 D N 1.597 121.610 120.400 -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 0.149 53.728 54.000 -0.702 0.000 0.929 19 D CB -0.583 39.624 40.800 -0.988 0.000 1.553 19 D HN 0.199 nan 8.370 nan 0.000 0.511 23 K N -0.759 119.725 120.400 0.140 0.000 2.128 23 K HA -0.217 4.103 4.320 0.000 0.000 0.209 23 K C -1.218 175.463 176.600 0.134 0.000 1.577 23 K CA 1.055 57.421 56.287 0.132 0.000 0.659 23 K CB -0.901 31.681 32.500 0.137 0.000 0.684 23 K HN 0.406 nan 8.250 nan 0.000 0.906 24 L N 0.201 121.543 121.223 0.199 0.000 3.992 24 L HA 0.168 4.508 4.340 0.000 0.000 0.266 24 L C -1.564 175.536 176.870 0.383 0.000 1.014 24 L CA -0.496 54.421 54.840 0.128 0.000 1.217 24 L CB 1.357 43.739 42.059 0.538 0.000 1.997 24 L HN 0.405 nan 8.230 nan 0.000 0.604 25 Q N 3.039 122.485 119.800 -0.590 0.000 2.274 25 Q HA 0.925 5.265 4.340 0.000 0.000 0.260 25 Q C -0.951 174.682 176.000 -0.611 0.000 0.974 25 Q CA -0.361 55.329 55.803 -0.188 0.000 0.876 25 Q CB 2.360 31.053 28.738 -0.075 0.000 1.297 25 Q HN 0.394 nan 8.270 nan 0.000 0.446 26 F N -1.174 118.823 119.950 0.078 0.000 2.831 26 F HA 0.688 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 0.504 39.411 39.000 -0.155 0.000 1.364 26 F HN 0.421 nan 8.300 nan 0.000 0.475 27 A N 1.134 123.567 122.820 -0.645 0.000 2.316 27 A HA 0.636 4.956 4.320 0.000 0.000 0.311 27 A C -0.704 176.775 177.584 -0.175 0.000 1.339 27 A CA -0.522 51.108 52.037 -0.677 0.000 0.960 27 A CB -0.447 17.715 19.000 -1.397 0.000 1.152 27 A HN 1.057 nan 8.150 nan 0.000 0.547 28 V N 1.796 121.724 119.914 0.022 0.000 2.318 28 V HA 0.283 4.403 4.120 0.000 0.000 0.271 28 V C 0.911 176.990 176.094 -0.024 0.000 1.030 28 V CA -0.228 62.051 62.300 -0.034 0.000 0.844 28 V CB 0.769 32.578 31.823 -0.024 0.000 1.015 28 V HN 0.872 nan 8.190 nan 0.000 0.460 29 D N 4.735 125.102 120.400 -0.055 0.000 3.248 29 D HA -0.351 4.289 4.640 0.000 0.000 0.190 29 D C 1.168 177.458 176.300 -0.016 0.000 1.167 29 D CA 3.157 57.132 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 1.181 nan 8.370 nan 0.000 0.498 30 D N -4.930 115.460 120.400 -0.017 0.000 2.125 30 D HA -0.176 4.464 4.640 0.000 0.000 0.249 30 D C 0.844 177.135 176.300 -0.014 0.000 0.851 30 D CA 0.942 54.938 54.000 -0.006 0.000 1.521 30 D CB -1.314 39.488 40.800 0.004 0.000 1.397 30 D HN 0.209 nan 8.370 nan 0.000 0.720 31 R N 1.992 122.480 120.500 -0.019 0.000 3.453 31 R HA 0.497 4.837 4.340 0.000 0.000 0.168 31 R C 1.000 177.283 176.300 -0.028 0.000 0.688 31 R CA 1.199 57.287 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 0.386 177.949 177.584 -0.034 0.000 1.952 32 A CA 1.223 53.237 52.037 -0.037 0.000 2.090 32 A CB -0.640 18.326 19.000 -0.055 0.000 1.200 32 A HN 0.546 nan 8.150 nan 0.000 0.511 33 S N 0.645 116.326 115.700 -0.031 0.000 2.841 33 S HA 0.621 5.091 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 0.658 63.847 63.200 -0.018 0.000 1.271 33 S HN 0.783 nan 8.310 nan 0.000 0.567 34 K N 0.795 121.178 120.400 -0.028 0.000 2.037 34 K HA -0.203 4.117 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 1.642 110.427 108.800 -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 1.551 46.638 45.100 -0.022 0.000 1.035 35 G HN 0.569 nan 8.290 nan 0.000 0.390 36 E N -0.556 119.627 120.200 -0.027 0.000 2.476 36 E HA -0.321 4.029 4.350 0.000 0.000 0.241 36 E C 2.304 178.873 176.600 -0.051 0.000 1.154 36 E CA 1.887 58.267 56.400 -0.034 0.000 1.002 36 E CB -1.048 28.634 29.700 -0.030 0.000 0.834 36 E HN 0.228 nan 8.360 nan 0.000 0.454 37 V N 2.127 122.008 119.914 -0.055 0.000 2.275 37 V HA -0.201 3.919 4.120 0.000 0.000 0.215 37 V C 2.414 178.458 176.094 -0.085 0.000 1.008 37 V CA 1.468 63.722 62.300 -0.077 0.000 1.036 37 V CB -1.277 30.503 31.823 -0.072 0.000 0.663 37 V HN 0.553 nan 8.190 nan 0.000 0.468 38 A N 0.025 122.798 122.820 -0.078 0.000 2.262 38 A HA -0.456 3.864 4.320 0.000 0.000 0.280 38 A C 1.527 179.070 177.584 -0.068 0.000 3.215 38 A CA 2.916 54.910 52.037 -0.071 0.000 1.023 38 A CB -1.815 17.159 19.000 -0.044 0.000 0.585 38 A HN 0.753 nan 8.150 nan 0.000 0.462 39 D N -1.702 118.670 120.400 -0.047 0.000 2.427 39 D HA -0.155 4.485 4.640 0.000 0.000 0.597 39 D C 1.853 178.121 176.300 -0.054 0.000 0.802 39 D CA 3.060 57.036 54.000 -0.040 0.000 1.479 39 D CB -1.037 39.742 40.800 -0.034 0.000 1.028 39 D HN 1.445 nan 8.370 nan 0.000 0.322 40 A N -1.012 121.774 122.820 -0.056 0.000 1.724 40 A HA -0.420 3.900 4.320 0.000 0.000 0.348 40 A C 2.406 179.952 177.584 -0.064 0.000 4.921 40 A CA 4.363 56.359 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 0.473 nan 8.150 nan 0.000 0.472 41 V N -0.738 119.111 119.914 -0.107 0.000 2.232 41 V HA -0.447 3.673 4.120 0.000 0.000 0.254 41 V C 2.302 178.388 176.094 -0.014 0.000 1.058 41 V CA 3.328 65.565 62.300 -0.104 0.000 1.048 41 V CB -1.280 30.451 31.823 -0.154 0.000 0.668 41 V HN 0.779 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 2.346 58.750 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 0.238 120.440 120.200 0.003 0.000 2.070 43 E HA -0.256 4.094 4.350 0.000 0.000 0.197 43 E C 1.892 178.500 176.600 0.014 0.000 1.004 43 E CA 1.507 57.910 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 0.072 119.888 119.800 0.027 0.000 1.942 44 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 44 Q C 0.097 176.149 176.000 0.087 0.000 0.987 44 Q CA 1.330 57.166 55.803 0.055 0.000 0.844 44 Q CB -0.595 28.184 28.738 0.069 0.000 0.911 44 Q HN 0.374 nan 8.270 nan 0.000 0.423 45 Y N 2.275 122.563 120.300 -0.020 0.000 2.425 45 Y HA 0.083 4.633 4.550 -0.000 0.000 0.347 45 Y C 0.519 176.418 175.900 -0.002 0.000 0.976 45 Y CA -0.438 57.660 58.100 -0.003 0.000 1.190 45 Y CB 0.451 38.914 38.460 0.006 0.000 1.136 45 Y HN 0.310 nan 8.280 nan 0.000 0.517 46 D N 1.630 121.934 120.400 -0.160 0.000 1.708 46 D HA -0.314 4.326 4.640 0.000 0.000 0.603 46 D C 0.551 176.859 176.300 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 0.344 nan 8.370 nan 0.000 0.306 47 V N -0.998 118.948 119.914 0.053 0.000 3.086 47 V HA 0.042 4.162 4.120 0.000 0.000 0.273 47 V C 1.312 177.448 176.094 0.070 0.000 1.480 47 V CA 0.690 63.036 62.300 0.076 0.000 1.481 47 V CB -0.754 31.141 31.823 0.120 0.000 0.944 47 V HN 0.684 nan 8.190 nan 0.000 0.532 48 T N 0.416 114.998 114.554 0.046 0.000 3.133 48 T HA 0.408 4.758 4.350 0.000 0.000 0.329 48 T C 0.304 175.019 174.700 0.025 0.000 1.248 48 T CA -0.019 62.099 62.100 0.030 0.000 0.933 48 T CB 0.545 69.425 68.868 0.019 0.000 1.943 48 T HN 0.930 nan 8.240 nan 0.000 0.572 49 V N 2.787 122.708 119.914 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 -0.366 61.935 62.300 0.002 0.000 1.176 49 V CB -1.169 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 2.251 122.459 120.200 0.013 0.000 1.992 50 E HA -0.082 4.268 4.350 0.000 0.000 0.202 50 E C 0.745 177.353 176.600 0.013 0.000 1.007 50 E CA 1.104 57.516 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 -1.503 118.303 119.800 0.011 0.000 2.728 51 Q HA 0.636 4.976 4.340 0.000 0.000 0.378 51 Q C -0.875 175.127 176.000 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 30.804 28.738 0.014 0.000 1.128 51 Q HN 0.126 nan 8.270 nan 0.000 0.483 52 V N 0.157 120.075 119.914 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 2.115 33.927 31.823 -0.017 0.000 1.373 52 V HN 0.786 nan 8.190 nan 0.000 0.417 53 N N -0.250 118.460 118.700 0.015 0.000 3.102 53 N HA 0.854 5.594 4.740 0.000 0.000 0.299 53 N C -1.380 174.137 175.510 0.012 0.000 1.482 53 N CA -0.119 52.938 53.050 0.011 0.000 0.785 53 N CB 2.725 41.220 38.487 0.014 0.000 1.680 53 N HN 0.924 nan 8.380 nan 0.000 0.594 54 T N -2.130 112.429 114.554 0.008 0.000 2.864 54 T HA 0.608 4.958 4.350 0.000 0.000 0.299 54 T C -1.123 173.579 174.700 0.004 0.000 1.166 54 T CA -0.638 61.466 62.100 0.006 0.000 1.007 54 T CB 2.929 71.796 68.868 -0.001 0.000 1.219 54 T HN 0.612 nan 8.240 nan 0.000 0.506 55 Q N 0.020 119.821 119.800 0.003 0.000 2.903 55 Q HA 0.300 4.640 4.340 0.000 0.000 0.277 55 Q C -1.250 174.746 176.000 -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 0.971 nan 8.270 nan 0.000 0.447 56 N N -0.077 118.618 118.700 -0.009 0.000 2.599 56 N HA 0.635 5.375 4.740 0.000 0.000 0.147 56 N C -1.073 174.429 175.510 -0.013 0.000 1.447 56 N CA 0.140 53.187 53.050 -0.005 0.000 1.107 56 N CB 0.967 39.455 38.487 0.001 0.000 1.169 56 N HN 0.820 nan 8.380 nan 0.000 0.388 57 T N -1.214 113.336 114.554 -0.007 0.000 2.728 57 T HA -0.051 4.299 4.350 0.000 0.000 0.220 57 T C -1.205 173.494 174.700 -0.001 0.000 1.659 57 T CA -0.813 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 3.550 123.149 119.600 -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 32.514 32.600 0.003 0.000 1.568 58 M HN 0.765 nan 8.290 nan 0.000 0.456 59 D N 0.836 121.243 120.400 0.013 0.000 1.018 59 D HA 0.032 4.672 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 -0.076 40.734 40.800 0.017 0.000 1.833 59 D HN 0.630 nan 8.370 nan 0.000 0.363 60 G N 1.644 110.463 108.800 0.032 0.000 3.638 60 G HA2 -0.143 3.817 3.960 0.000 0.000 0.196 60 G HA3 -0.143 3.817 3.960 0.000 0.000 0.196 60 G C 0.026 174.957 174.900 0.051 0.000 1.315 60 G CA 0.443 45.568 45.100 0.041 0.000 0.944 60 G HN 0.691 nan 8.290 nan 0.000 0.434 61 E N 1.261 121.504 120.200 0.072 0.000 2.349 61 E HA 0.601 4.951 4.350 0.000 0.000 0.262 61 E C -0.511 176.137 176.600 0.079 0.000 1.088 61 E CA -0.476 55.991 56.400 0.111 0.000 0.899 61 E CB 1.413 31.254 29.700 0.235 0.000 1.044 61 E HN 0.275 nan 8.360 nan 0.000 0.420 62 K N 2.022 122.486 120.400 0.107 0.000 2.394 62 K HA 0.216 4.536 4.320 0.000 0.000 0.260 62 K C -0.865 175.793 176.600 0.097 0.000 0.967 62 K CA -0.624 55.702 56.287 0.065 0.000 0.855 62 K CB 1.192 33.715 32.500 0.037 0.000 1.101 62 K HN 0.383 nan 8.250 nan 0.000 0.433 63 K N 2.293 122.711 120.400 0.029 0.000 2.234 63 K HA 0.424 4.744 4.320 0.000 0.000 0.282 63 K C -0.878 175.757 176.600 0.058 0.000 1.039 63 K CA -0.312 55.986 56.287 0.017 0.000 0.928 63 K CB 1.563 34.024 32.500 -0.066 0.000 1.039 63 K HN 0.655 nan 8.250 nan 0.000 0.470 64 A N 2.358 125.253 122.820 0.125 0.000 2.556 64 A HA 0.723 5.043 4.320 0.000 0.000 0.294 64 A C -1.370 176.336 177.584 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 0.593 120.585 119.914 0.130 0.000 2.808 65 V HA 0.549 4.669 4.120 0.000 0.000 0.308 65 V C -1.030 175.127 176.094 0.106 0.000 1.099 65 V CA -0.492 61.926 62.300 0.198 0.000 0.920 65 V CB 2.095 33.996 31.823 0.130 0.000 1.014 65 V HN 0.768 nan 8.190 nan 0.000 0.425 66 V N 4.569 124.578 119.914 0.159 0.000 2.357 66 V HA 0.428 4.548 4.120 0.000 0.000 0.281 66 V C 0.352 176.502 176.094 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 33.139 31.823 -0.040 0.000 1.018 66 V HN 0.860 nan 8.190 nan 0.000 0.432 67 R N 3.925 124.466 120.500 0.069 0.000 2.698 67 R HA 0.247 4.587 4.340 0.000 0.000 0.266 67 R C -0.175 176.165 176.300 0.067 0.000 1.026 67 R CA -0.211 55.931 56.100 0.070 0.000 1.102 67 R CB 0.407 30.737 30.300 0.050 0.000 0.978 67 R HN 0.614 nan 8.270 nan 0.000 0.436 68 L N 1.971 123.239 121.223 0.076 0.000 2.464 68 L HA 0.050 4.390 4.340 0.000 0.000 0.264 68 L C 1.363 178.272 176.870 0.066 0.000 1.199 68 L CA 0.053 54.939 54.840 0.077 0.000 0.818 68 L CB 1.061 43.170 42.059 0.084 0.000 1.102 68 L HN 0.691 nan 8.230 nan 0.000 0.473 69 S N 0.305 116.049 115.700 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 0.108 58.346 58.200 0.063 0.000 0.954 69 S CB -0.638 62.608 63.200 0.075 0.000 0.780 69 S HN 0.778 nan 8.310 nan 0.000 0.509 70 E N -0.824 119.410 120.200 0.056 0.000 3.673 70 E HA -0.225 4.125 4.350 0.000 0.000 0.309 70 E C 0.009 176.639 176.600 0.049 0.000 0.819 70 E CA 1.313 57.742 56.400 0.049 0.000 1.111 70 E CB -1.431 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 -0.273 120.163 120.400 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 0.254 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 -0.299 120.157 120.400 0.094 0.000 2.432 72 D HA 0.426 5.066 4.640 0.000 0.000 0.258 72 D C -0.754 175.693 176.300 0.246 0.000 1.146 72 D CA -0.232 53.841 54.000 0.121 0.000 1.015 72 D CB 0.942 41.784 40.800 0.070 0.000 1.107 72 D HN 0.218 nan 8.370 nan 0.000 0.529 76 E N 0.197 120.389 120.200 -0.014 0.000 2.984 76 E HA -0.303 4.047 4.350 0.000 0.000 0.204 76 E C -0.015 176.554 176.600 -0.051 0.000 0.887 76 E CA 2.677 59.047 56.400 -0.051 0.000 1.571 76 E CB -0.478 29.198 29.700 -0.041 0.000 1.568 76 E HN 0.360 nan 8.360 nan 0.000 0.437 77 V N 2.661 122.559 119.914 -0.027 0.000 2.070 77 V HA 0.306 4.426 4.120 0.000 0.000 0.239 77 V C 0.962 177.059 176.094 0.005 0.000 1.472 77 V CA 0.552 62.840 62.300 -0.020 0.000 1.453 77 V CB -1.591 30.226 31.823 -0.011 0.000 1.503 77 V HN 0.641 nan 8.190 nan 0.000 0.501 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