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 1kxz_1_G DATA FIRST_RESID 2 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.100 176.117 -0.029 0.000 1.063 2 I CA 0.000 61.187 61.300 -0.189 0.000 1.566 2 I CB 0.000 37.657 38.000 -0.573 0.000 1.214 3 P HA 0.302 nan 4.420 nan 0.000 0.276 3 P C -0.083 177.323 177.300 0.176 0.000 1.244 3 P CA -0.141 63.001 63.100 0.070 0.000 0.801 3 P CB 1.023 32.742 31.700 0.032 0.000 1.006 4 D N 0.434 120.965 120.400 0.219 0.000 2.203 4 D HA -0.209 4.431 4.640 0.000 0.000 0.199 4 D C 1.070 177.526 176.300 0.261 0.000 0.997 4 D CA 1.711 55.886 54.000 0.291 0.000 0.863 4 D CB -0.396 40.479 40.800 0.125 0.000 0.928 4 D HN 0.487 nan 8.370 nan 0.000 0.458 5 D N 0.316 120.799 120.400 0.138 0.000 2.178 5 D HA -0.104 4.536 4.640 0.000 0.000 0.201 5 D C 1.155 177.501 176.300 0.075 0.000 0.980 5 D CA 0.810 54.865 54.000 0.090 0.000 0.842 5 D CB -0.067 40.763 40.800 0.050 0.000 0.948 5 D HN 0.343 nan 8.370 nan 0.000 0.472 6 E N -0.624 119.592 120.200 0.027 0.000 2.463 6 E HA 0.061 4.411 4.350 0.000 0.000 0.191 6 E C -0.387 176.161 176.600 -0.086 0.000 1.083 6 E CA -0.150 56.228 56.400 -0.036 0.000 0.872 6 E CB 0.119 29.782 29.700 -0.062 0.000 0.966 6 E HN 0.286 nan 8.360 nan 0.000 0.491 7 F N 0.638 120.640 119.950 0.088 0.000 2.404 7 F HA 0.323 4.850 4.527 0.000 0.000 0.339 7 F C 0.576 176.412 175.800 0.060 0.000 1.105 7 F CA -0.896 57.158 58.000 0.089 0.000 1.087 7 F CB 1.060 40.085 39.000 0.041 0.000 1.143 7 F HN -0.156 nan 8.300 nan 0.000 0.491 8 I N 4.682 125.402 120.570 0.251 0.000 2.347 8 I HA 0.080 4.250 4.170 0.000 0.000 0.294 8 I C -0.093 176.107 176.117 0.139 0.000 1.090 8 I CA -0.271 61.115 61.300 0.143 0.000 1.314 8 I CB 0.245 38.303 38.000 0.098 0.000 1.423 8 I HN 0.521 nan 8.210 nan 0.000 0.503 9 K N 4.742 125.204 120.400 0.103 0.000 2.155 9 K HA 0.354 4.674 4.320 0.000 0.000 0.237 9 K C -0.046 176.581 176.600 0.045 0.000 1.040 9 K CA -0.543 55.784 56.287 0.066 0.000 0.912 9 K CB 0.378 32.908 32.500 0.050 0.000 1.137 9 K HN 0.412 nan 8.250 nan 0.000 0.498 10 N N 0.295 119.012 118.700 0.028 0.000 2.503 10 N HA 0.210 4.950 4.740 0.000 0.000 0.287 10 N C -2.418 173.099 175.510 0.013 0.000 1.096 10 N CA -1.835 51.227 53.050 0.021 0.000 0.936 10 N CB 1.468 39.966 38.487 0.020 0.000 1.570 10 N HN 0.177 nan 8.380 nan 0.000 0.504 11 P HA -0.187 nan 4.420 nan 0.000 0.218 11 P C 0.803 178.106 177.300 0.005 0.000 1.150 11 P CA 1.505 64.610 63.100 0.008 0.000 0.841 11 P CB 0.210 31.915 31.700 0.008 0.000 0.784 12 S N -2.020 113.683 115.700 0.005 0.000 2.575 12 S HA 0.128 4.598 4.470 0.000 0.000 0.215 12 S C 0.707 175.307 174.600 0.000 0.000 0.966 12 S CA -0.330 57.871 58.200 0.003 0.000 0.911 12 S CB -0.431 62.771 63.200 0.004 0.000 0.780 12 S HN -0.082 nan 8.310 nan 0.000 0.514 13 V N 4.953 124.866 119.914 -0.000 0.000 2.334 13 V HA 0.438 4.558 4.120 0.000 0.000 0.281 13 V C -2.229 173.855 176.094 -0.015 0.000 1.016 13 V CA -2.133 60.163 62.300 -0.006 0.000 0.832 13 V CB 1.211 33.033 31.823 -0.003 0.000 0.999 13 V HN 0.302 nan 8.190 nan 0.000 0.439 14 P HA 0.456 nan 4.420 nan 0.000 0.269 14 P C 0.215 177.482 177.300 -0.054 0.000 1.209 14 P CA 0.710 63.792 63.100 -0.030 0.000 0.776 14 P CB 1.344 33.028 31.700 -0.026 0.000 0.876 15 G N 2.079 110.839 108.800 -0.066 0.000 2.371 15 G HA2 0.076 4.036 3.960 0.000 0.000 0.663 15 G HA3 0.076 4.036 3.960 0.000 0.000 0.663 15 G C -3.342 171.487 174.900 -0.118 0.000 1.311 15 G CA -0.872 44.157 45.100 -0.117 0.000 0.985 15 G HN 0.516 nan 8.290 nan 0.000 0.566 16 P HA 0.444 nan 4.420 nan 0.000 0.276 16 P C 0.413 177.574 177.300 -0.230 0.000 1.252 16 P CA -0.135 62.741 63.100 -0.374 0.000 0.802 16 P CB 0.290 31.501 31.700 -0.815 0.000 1.035 17 T N -0.579 113.837 114.554 -0.230 0.000 2.930 17 T HA 0.421 4.771 4.350 0.000 0.000 0.306 17 T C 0.821 175.459 174.700 -0.102 0.000 1.045 17 T CA -0.506 61.515 62.100 -0.131 0.000 1.134 17 T CB 0.074 68.875 68.868 -0.112 0.000 0.961 17 T HN 0.588 nan 8.240 nan 0.000 0.545 21 V N 1.324 121.226 119.914 -0.019 0.000 2.346 21 V HA -0.087 4.033 4.120 0.000 0.000 0.244 21 V C 2.056 178.130 176.094 -0.033 0.000 1.037 21 V CA 1.897 64.181 62.300 -0.027 0.000 1.029 21 V CB -0.356 31.451 31.823 -0.028 0.000 0.663 21 V HN 0.142 nan 8.190 nan 0.000 0.454 22 R N -0.804 119.678 120.500 -0.030 0.000 2.105 22 R HA -0.211 4.129 4.340 0.000 0.000 0.239 22 R C 2.404 178.688 176.300 -0.026 0.000 1.135 22 R CA 1.715 57.797 56.100 -0.029 0.000 0.967 22 R CB -0.937 29.352 30.300 -0.018 0.000 0.861 22 R HN 0.525 nan 8.270 nan 0.000 0.442 23 C N 0.688 119.975 119.300 -0.022 0.000 2.413 23 C HA -0.120 4.340 4.460 0.000 0.000 0.277 23 C C 2.565 177.531 174.990 -0.040 0.000 1.228 23 C CA 0.756 59.760 59.018 -0.024 0.000 1.731 23 C CB -0.938 26.791 27.740 -0.018 0.000 2.042 23 C HN 0.453 nan 8.230 nan 0.000 0.468 24 L N 0.925 122.119 121.223 -0.049 0.000 2.046 24 L HA 0.143 4.483 4.340 0.000 0.000 0.208 24 L C 1.330 178.139 176.870 -0.102 0.000 1.077 24 L CA 1.500 56.295 54.840 -0.075 0.000 0.747 24 L CB -0.862 41.155 42.059 -0.070 0.000 0.896 24 L HN 0.321 nan 8.230 nan 0.000 0.432 28 L N 2.448 123.574 121.223 -0.162 0.000 2.056 28 L HA 0.108 4.448 4.340 0.000 0.000 0.207 28 L C 3.078 179.872 176.870 -0.126 0.000 1.078 28 L CA 2.034 56.737 54.840 -0.228 0.000 0.749 28 L CB -0.606 41.209 42.059 -0.407 0.000 0.901 28 L HN 0.591 nan 8.230 nan 0.000 0.433 29 A N 0.167 122.932 122.820 -0.092 0.000 1.972 29 A HA -0.193 4.127 4.320 0.000 0.000 0.219 29 A C 0.986 178.551 177.584 -0.032 0.000 1.169 29 A CA 1.024 53.032 52.037 -0.049 0.000 0.635 29 A CB -0.524 18.453 19.000 -0.039 0.000 0.810 29 A HN 0.668 nan 8.150 nan 0.000 0.446 30 E N -1.576 118.601 120.200 -0.037 0.000 2.197 30 E HA -0.177 4.173 4.350 0.000 0.000 0.184 30 E C -2.291 174.302 176.600 -0.011 0.000 1.439 30 E CA 0.303 56.689 56.400 -0.023 0.000 0.688 30 E CB -2.450 27.239 29.700 -0.019 0.000 1.090 30 E HN 0.438 nan 8.360 nan 0.000 0.341 31 P HA 0.165 nan 4.420 nan 0.000 0.265 31 P C 0.315 177.614 177.300 -0.001 0.000 1.187 31 P CA 0.777 63.875 63.100 -0.004 0.000 0.766 31 P CB 0.910 32.606 31.700 -0.006 0.000 0.820 32 G N 1.193 109.995 108.800 0.004 0.000 2.482 32 G HA2 0.289 4.249 3.960 0.000 0.000 0.317 32 G HA3 0.289 4.249 3.960 0.000 0.000 0.317 32 G C 0.196 175.100 174.900 0.006 0.000 1.241 32 G CA -0.709 44.395 45.100 0.005 0.000 0.967 32 G HN 0.240 nan 8.290 nan 0.000 0.482 33 K N 0.536 120.939 120.400 0.005 0.000 2.442 33 K HA -0.036 4.284 4.320 0.000 0.000 0.198 33 K C 1.295 177.900 176.600 0.008 0.000 1.044 33 K CA 0.798 57.088 56.287 0.004 0.000 0.948 33 K CB 0.234 32.736 32.500 0.002 0.000 0.762 33 K HN 0.324 nan 8.250 nan 0.000 0.472 34 N N 0.575 119.282 118.700 0.011 0.000 2.205 34 N HA 0.001 4.741 4.740 0.000 0.000 0.201 34 N C -0.710 174.814 175.510 0.023 0.000 1.128 34 N CA 0.220 53.279 53.050 0.016 0.000 0.867 34 N CB 0.543 39.039 38.487 0.015 0.000 0.996 34 N HN 0.094 nan 8.380 nan 0.000 0.503 35 D N 0.645 121.058 120.400 0.022 0.000 2.345 35 D HA 0.152 4.792 4.640 0.000 0.000 0.247 35 D C 0.049 176.375 176.300 0.042 0.000 1.108 35 D CA 0.029 54.047 54.000 0.030 0.000 0.894 35 D CB 2.173 42.988 40.800 0.024 0.000 1.203 35 D HN -0.246 nan 8.370 nan 0.000 0.430 36 V N 1.681 121.632 119.914 0.063 0.000 2.394 36 V HA 0.657 4.777 4.120 0.000 0.000 0.282 36 V C 0.292 176.451 176.094 0.107 0.000 1.031 36 V CA -0.553 61.812 62.300 0.107 0.000 0.881 36 V CB 1.251 33.160 31.823 0.143 0.000 0.982 36 V HN 0.684 nan 8.190 nan 0.000 0.451 37 A N 4.344 127.238 122.820 0.122 0.000 2.384 37 A HA 0.925 5.245 4.320 0.000 0.000 0.312 37 A C -1.071 176.609 177.584 0.159 0.000 1.113 37 A CA -0.708 51.389 52.037 0.100 0.000 0.779 37 A CB 2.203 21.234 19.000 0.052 0.000 1.307 37 A HN 0.922 nan 8.150 nan 0.000 0.436 38 V N 0.931 120.913 119.914 0.112 0.000 2.638 38 V HA 0.616 4.736 4.120 0.000 0.000 0.306 38 V C -1.791 174.343 176.094 0.066 0.000 1.052 38 V CA -0.485 61.891 62.300 0.127 0.000 0.885 38 V CB 1.908 33.788 31.823 0.094 0.000 0.999 38 V HN 0.956 nan 8.190 nan 0.000 0.424 39 D N 5.222 125.658 120.400 0.062 0.000 2.472 39 D HA 0.364 5.004 4.640 0.000 0.000 0.234 39 D C -0.566 175.750 176.300 0.027 0.000 1.088 39 D CA -0.101 53.916 54.000 0.029 0.000 0.882 39 D CB 1.500 42.311 40.800 0.018 0.000 1.037 39 D HN 0.356 nan 8.370 nan 0.000 0.520 40 V N 3.264 123.188 119.914 0.016 0.000 2.455 40 V HA 0.531 4.651 4.120 0.000 0.000 0.273 40 V C 1.308 177.404 176.094 0.003 0.000 1.045 40 V CA 0.172 62.479 62.300 0.012 0.000 0.976 40 V CB 0.787 32.613 31.823 0.005 0.000 0.993 40 V HN 0.861 nan 8.190 nan 0.000 0.475 41 G N 3.765 112.567 108.800 0.004 0.000 2.470 41 G HA2 -0.222 3.738 3.960 0.000 0.000 0.286 41 G HA3 -0.222 3.738 3.960 0.000 0.000 0.286 41 G C 0.595 175.489 174.900 -0.011 0.000 1.115 41 G CA 0.017 45.115 45.100 -0.003 0.000 1.122 41 G HN 1.428 nan 8.290 nan 0.000 0.522 42 C N 0.065 119.362 119.300 -0.005 0.000 2.466 42 C HA 0.483 4.943 4.460 0.000 0.000 0.283 42 C C 2.694 177.665 174.990 -0.032 0.000 1.472 42 C CA 0.422 59.431 59.018 -0.014 0.000 1.765 42 C CB -1.377 26.364 27.740 0.001 0.000 1.724 42 C HN 2.462 nan 8.230 nan 0.000 0.560 43 G N 1.642 110.425 108.800 -0.029 0.000 2.661 43 G HA2 -0.374 3.586 3.960 0.000 0.000 0.327 43 G HA3 -0.374 3.586 3.960 0.000 0.000 0.327 43 G C 0.861 175.734 174.900 -0.045 0.000 1.320 43 G CA 1.456 46.531 45.100 -0.042 0.000 0.997 43 G HN 0.571 nan 8.290 nan 0.000 0.543 44 T N 1.374 115.878 114.554 -0.084 0.000 3.051 44 T HA 0.308 4.658 4.350 0.000 0.000 0.269 44 T C 2.110 176.775 174.700 -0.058 0.000 1.127 44 T CA 2.224 64.276 62.100 -0.079 0.000 1.107 44 T CB -0.399 68.376 68.868 -0.156 0.000 0.898 44 T HN 2.406 nan 8.240 nan 0.000 0.517 45 G N 0.122 108.869 108.800 -0.088 0.000 2.184 45 G HA2 -0.164 3.796 3.960 0.000 0.000 0.206 45 G HA3 -0.164 3.796 3.960 0.000 0.000 0.206 45 G C 1.046 175.918 174.900 -0.047 0.000 0.995 45 G CA 0.128 45.220 45.100 -0.014 0.000 0.651 45 G HN 0.611 nan 8.290 nan 0.000 0.511 46 G N 0.607 109.228 108.800 -0.299 0.000 2.586 46 G HA2 -0.160 3.801 3.960 0.000 0.000 0.218 46 G HA3 -0.160 3.801 3.960 0.000 0.000 0.218 46 G C 1.822 176.684 174.900 -0.062 0.000 1.216 46 G CA 2.613 47.506 45.100 -0.344 0.000 0.786 46 G HN 1.078 nan 8.290 nan 0.000 0.583 47 V N 0.860 120.733 119.914 -0.069 0.000 2.427 47 V HA -0.165 3.955 4.120 0.000 0.000 0.248 47 V C 3.158 179.251 176.094 -0.001 0.000 1.051 47 V CA 2.309 64.593 62.300 -0.028 0.000 1.048 47 V CB -0.982 30.820 31.823 -0.034 0.000 0.666 47 V HN 0.435 nan 8.190 nan 0.000 0.456 48 T N 0.549 115.106 114.554 0.004 0.000 2.684 48 T HA -0.152 4.198 4.350 0.000 0.000 0.267 48 T C 1.950 176.668 174.700 0.031 0.000 1.036 48 T CA 1.313 63.422 62.100 0.017 0.000 1.148 48 T CB -0.265 68.616 68.868 0.021 0.000 0.863 48 T HN 0.147 nan 8.240 nan 0.000 0.436 49 L N 1.220 122.483 121.223 0.066 0.000 1.989 49 L HA -0.106 4.234 4.340 0.000 0.000 0.211 49 L C 2.743 179.632 176.870 0.031 0.000 1.071 49 L CA 1.873 56.755 54.840 0.070 0.000 0.749 49 L CB -1.085 41.056 42.059 0.137 0.000 0.890 49 L HN 0.280 nan 8.230 nan 0.000 0.431 50 E N -0.091 120.129 120.200 0.034 0.000 2.118 50 E HA -0.198 4.152 4.350 0.000 0.000 0.195 50 E C 2.363 178.964 176.600 0.002 0.000 0.992 50 E CA 0.932 57.339 56.400 0.012 0.000 0.804 50 E CB -0.313 29.394 29.700 0.012 0.000 0.741 50 E HN 0.470 nan 8.360 nan 0.000 0.458 51 L N 0.289 121.513 121.223 0.003 0.000 2.072 51 L HA -0.086 4.254 4.340 0.000 0.000 0.205 51 L C 2.513 179.380 176.870 -0.004 0.000 1.079 51 L CA 0.853 55.692 54.840 -0.002 0.000 0.752 51 L CB -0.516 41.543 42.059 0.000 0.000 0.906 51 L HN 0.057 nan 8.230 nan 0.000 0.436 52 A N 0.512 123.331 122.820 -0.003 0.000 1.903 52 A HA -0.233 4.087 4.320 0.000 0.000 0.219 52 A C 2.241 179.820 177.584 -0.008 0.000 1.191 52 A CA 2.076 54.108 52.037 -0.009 0.000 0.638 52 A CB -1.384 17.616 19.000 0.001 0.000 0.823 52 A HN 0.462 nan 8.150 nan 0.000 0.451 53 G N -1.755 107.042 108.800 -0.004 0.000 2.776 53 G HA2 0.047 4.008 3.960 0.000 0.000 0.209 53 G HA3 0.047 4.008 3.960 0.000 0.000 0.209 53 G C 1.414 176.310 174.900 -0.006 0.000 1.145 53 G CA 0.656 45.753 45.100 -0.005 0.000 0.791 53 G HN 0.615 nan 8.290 nan 0.000 0.530 54 R N -0.979 119.517 120.500 -0.006 0.000 2.517 54 R HA 0.241 4.581 4.340 0.000 0.000 0.265 54 R C 0.242 176.540 176.300 -0.004 0.000 0.921 54 R CA 0.137 56.234 56.100 -0.006 0.000 1.054 54 R CB 0.929 31.226 30.300 -0.007 0.000 1.340 54 R HN 0.301 nan 8.270 nan 0.000 0.551 55 V N -1.847 118.065 119.914 -0.004 0.000 3.103 55 V HA 0.439 4.559 4.120 0.000 0.000 0.318 55 V C 1.036 177.127 176.094 -0.005 0.000 1.114 55 V CA -1.029 61.271 62.300 -0.000 0.000 1.020 55 V CB 2.339 34.165 31.823 0.005 0.000 1.085 55 V HN -0.055 nan 8.190 nan 0.000 0.446 56 R N 0.235 120.736 120.500 0.002 0.000 2.064 56 R HA 0.120 4.460 4.340 0.000 0.000 0.228 56 R C 0.893 177.179 176.300 -0.023 0.000 1.144 56 R CA 1.317 57.416 56.100 -0.002 0.000 0.932 56 R CB 0.069 30.377 30.300 0.013 0.000 0.833 56 R HN 0.784 nan 8.270 nan 0.000 0.429 57 R N -0.748 119.738 120.500 -0.023 0.000 2.744 57 R HA 0.431 4.771 4.340 0.000 0.000 0.279 57 R C -1.912 174.320 176.300 -0.113 0.000 0.977 57 R CA -0.698 55.340 56.100 -0.103 0.000 0.906 57 R CB 2.362 32.594 30.300 -0.113 0.000 1.197 57 R HN 0.019 nan 8.270 nan 0.000 0.463 58 V N 4.498 124.274 119.914 -0.230 0.000 2.525 58 V HA 0.426 4.546 4.120 0.000 0.000 0.299 58 V C -1.247 174.677 176.094 -0.283 0.000 1.034 58 V CA -0.769 61.444 62.300 -0.145 0.000 0.863 58 V CB 1.544 33.326 31.823 -0.069 0.000 0.999 58 V HN 0.649 nan 8.190 nan 0.000 0.423 59 Y N 2.971 123.275 120.300 0.006 0.000 2.434 59 Y HA 0.675 5.225 4.550 0.000 0.000 0.341 59 Y C 0.644 176.547 175.900 0.004 0.000 0.965 59 Y CA -0.409 57.694 58.100 0.006 0.000 1.205 59 Y CB 1.557 40.020 38.460 0.005 0.000 1.121 59 Y HN 0.722 nan 8.280 nan 0.000 0.507 60 A N 5.825 128.696 122.820 0.085 0.000 2.260 60 A HA 0.745 5.065 4.320 0.000 0.000 0.308 60 A C -0.525 177.097 177.584 0.065 0.000 1.254 60 A CA -0.465 51.607 52.037 0.059 0.000 0.874 60 A CB 0.015 19.031 19.000 0.027 0.000 1.153 60 A HN 0.793 nan 8.150 nan 0.000 0.527 61 I N 1.733 122.336 120.570 0.055 0.000 2.603 61 I HA 0.548 4.718 4.170 0.000 0.000 0.300 61 I C -0.811 175.322 176.117 0.026 0.000 1.017 61 I CA -0.528 60.799 61.300 0.044 0.000 1.098 61 I CB 2.332 40.358 38.000 0.042 0.000 1.279 61 I HN 0.579 nan 8.210 nan 0.000 0.437 62 D N 2.908 123.321 120.400 0.021 0.000 2.746 62 D HA 0.204 4.844 4.640 0.000 0.000 0.211 62 D C 0.271 176.579 176.300 0.012 0.000 1.242 62 D CA -0.538 53.470 54.000 0.013 0.000 0.790 62 D CB 1.792 42.598 40.800 0.009 0.000 1.744 62 D HN 0.434 nan 8.370 nan 0.000 0.520 63 R N 1.082 121.587 120.500 0.009 0.000 2.080 63 R HA -0.122 4.218 4.340 0.000 0.000 0.236 63 R C 0.917 177.222 176.300 0.008 0.000 1.137 63 R CA 0.761 56.866 56.100 0.008 0.000 0.943 63 R CB -0.290 30.014 30.300 0.006 0.000 0.846 63 R HN 0.275 nan 8.270 nan 0.000 0.431 64 N N 1.395 120.099 118.700 0.007 0.000 2.438 64 N HA -0.013 4.727 4.740 0.000 0.000 0.267 64 N C -2.033 173.482 175.510 0.008 0.000 1.222 64 N CA -1.453 51.601 53.050 0.006 0.000 0.930 64 N CB 1.236 39.725 38.487 0.004 0.000 1.083 64 N HN -0.159 nan 8.380 nan 0.000 0.476 65 P HA -0.105 nan 4.420 nan 0.000 0.217 65 P C 0.717 178.024 177.300 0.011 0.000 1.150 65 P CA 1.100 64.207 63.100 0.011 0.000 0.832 65 P CB 0.316 32.021 31.700 0.010 0.000 0.787 66 E N -0.193 120.013 120.200 0.010 0.000 2.153 66 E HA -0.146 4.204 4.350 0.000 0.000 0.194 66 E C 2.017 178.624 176.600 0.013 0.000 0.988 66 E CA 1.421 57.828 56.400 0.011 0.000 0.811 66 E CB -0.951 28.755 29.700 0.010 0.000 0.746 66 E HN 0.216 nan 8.360 nan 0.000 0.466 67 A N 1.327 124.153 122.820 0.010 0.000 1.873 67 A HA -0.132 4.188 4.320 0.000 0.000 0.215 67 A C 2.243 179.835 177.584 0.015 0.000 1.186 67 A CA 1.008 53.051 52.037 0.009 0.000 0.616 67 A CB -0.500 18.502 19.000 0.003 0.000 0.823 67 A HN 0.118 nan 8.150 nan 0.000 0.442 68 I N -0.235 120.344 120.570 0.016 0.000 2.361 68 I HA -0.172 3.998 4.170 0.000 0.000 0.251 68 I C 2.762 178.892 176.117 0.022 0.000 1.133 68 I CA 1.680 62.991 61.300 0.019 0.000 1.413 68 I CB -0.349 37.662 38.000 0.019 0.000 1.073 68 I HN 0.351 nan 8.210 nan 0.000 0.424 69 S N -0.739 114.973 115.700 0.020 0.000 2.355 69 S HA -0.183 4.287 4.470 0.000 0.000 0.222 69 S C 2.148 176.766 174.600 0.029 0.000 1.031 69 S CA 2.183 60.396 58.200 0.022 0.000 0.993 69 S CB -0.378 62.832 63.200 0.018 0.000 0.859 69 S HN 0.498 nan 8.310 nan 0.000 0.453 70 T N 1.228 115.802 114.554 0.033 0.000 2.777 70 T HA -0.057 4.293 4.350 0.000 0.000 0.266 70 T C 1.939 176.680 174.700 0.068 0.000 1.040 70 T CA 1.823 63.952 62.100 0.048 0.000 1.141 70 T CB -0.904 67.990 68.868 0.043 0.000 0.868 70 T HN 0.475 nan 8.240 nan 0.000 0.444 71 T N 1.487 116.074 114.554 0.056 0.000 2.746 71 T HA -0.063 4.287 4.350 0.000 0.000 0.267 71 T C 1.106 175.849 174.700 0.072 0.000 1.039 71 T CA 1.040 63.182 62.100 0.070 0.000 1.142 71 T CB -0.245 68.648 68.868 0.043 0.000 0.866 71 T HN 0.482 nan 8.240 nan 0.000 0.444 75 L N 2.193 123.499 121.223 0.138 0.000 2.017 75 L HA -0.111 4.229 4.340 0.000 0.000 0.208 75 L C 2.314 179.225 176.870 0.069 0.000 1.073 75 L CA 1.689 56.593 54.840 0.108 0.000 0.745 75 L CB -0.283 41.813 42.059 0.063 0.000 0.894 75 L HN 0.170 nan 8.230 nan 0.000 0.432 76 Q N -0.699 119.118 119.800 0.029 0.000 2.084 76 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 76 Q C 2.322 178.282 176.000 -0.067 0.000 0.978 76 Q CA 1.099 56.895 55.803 -0.011 0.000 0.844 76 Q CB -0.104 28.626 28.738 -0.013 0.000 0.898 76 Q HN 0.305 nan 8.270 nan 0.000 0.426 77 R N 0.277 120.700 120.500 -0.129 0.000 2.139 77 R HA -0.105 4.235 4.340 0.000 0.000 0.243 77 R C 1.158 177.161 176.300 -0.496 0.000 1.145 77 R CA 1.280 57.181 56.100 -0.332 0.000 0.976 77 R CB -0.535 29.456 30.300 -0.515 0.000 0.866 77 R HN 0.507 nan 8.270 nan 0.000 0.449 78 H N -0.911 118.124 119.070 -0.059 0.000 2.487 78 H HA 0.215 4.771 4.556 0.000 0.000 0.290 78 H C 0.729 176.033 175.328 -0.040 0.000 1.081 78 H CA 0.343 56.353 56.048 -0.064 0.000 1.116 78 H CB 0.329 30.037 29.762 -0.090 0.000 1.560 78 H HN 0.316 nan 8.280 nan 0.000 0.548 79 G N 1.715 110.523 108.800 0.013 0.000 2.361 79 G HA2 -0.296 3.664 3.960 0.000 0.000 0.294 79 G HA3 -0.296 3.664 3.960 0.000 0.000 0.294 79 G C 0.185 175.098 174.900 0.022 0.000 1.004 79 G CA 0.616 45.721 45.100 0.009 0.000 0.870 79 G HN 0.310 nan 8.290 nan 0.000 0.510 80 L N -2.322 118.924 121.223 0.038 0.000 2.391 80 L HA 0.826 5.166 4.340 0.000 0.000 0.266 80 L C 1.821 178.701 176.870 0.016 0.000 1.035 80 L CA -0.181 54.675 54.840 0.027 0.000 0.877 80 L CB 1.339 43.422 42.059 0.039 0.000 1.504 80 L HN 0.766 nan 8.230 nan 0.000 0.503 81 G N -0.742 108.060 108.800 0.004 0.000 2.238 81 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 81 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 81 G C 0.473 175.360 174.900 -0.022 0.000 0.996 81 G CA 0.411 45.507 45.100 -0.007 0.000 0.632 81 G HN 0.683 nan 8.290 nan 0.000 0.503 82 D N 1.104 121.493 120.400 -0.019 0.000 2.144 82 D HA -0.032 4.608 4.640 0.000 0.000 0.199 82 D C 1.963 178.238 176.300 -0.041 0.000 0.984 82 D CA 1.512 55.498 54.000 -0.024 0.000 0.834 82 D CB -0.015 40.775 40.800 -0.017 0.000 0.955 82 D HN 0.603 nan 8.370 nan 0.000 0.465 83 N N 0.278 118.948 118.700 -0.049 0.000 2.320 83 N HA 0.013 4.753 4.740 0.000 0.000 0.237 83 N C -1.026 174.410 175.510 -0.123 0.000 1.129 83 N CA -0.028 52.975 53.050 -0.079 0.000 0.854 83 N CB 0.438 38.889 38.487 -0.060 0.000 1.083 83 N HN -0.067 nan 8.380 nan 0.000 0.504 84 V N 0.771 120.618 119.914 -0.110 0.000 2.407 84 V HA 0.304 4.424 4.120 0.000 0.000 0.291 84 V C -0.183 175.831 176.094 -0.134 0.000 1.018 84 V CA -0.606 61.616 62.300 -0.130 0.000 0.842 84 V CB 1.450 33.236 31.823 -0.063 0.000 0.996 84 V HN 0.114 nan 8.190 nan 0.000 0.426 85 T N 7.085 121.506 114.554 -0.222 0.000 2.794 85 T HA 0.496 4.846 4.350 0.000 0.000 0.304 85 T C 0.291 174.972 174.700 -0.032 0.000 0.973 85 T CA -0.060 61.958 62.100 -0.136 0.000 0.972 85 T CB 0.051 68.792 68.868 -0.212 0.000 0.952 85 T HN 0.318 nan 8.240 nan 0.000 0.509 89 G N 1.939 110.749 108.800 0.016 0.000 2.566 89 G HA2 -0.142 3.818 3.960 0.000 0.000 0.599 89 G HA3 -0.142 3.818 3.960 0.000 0.000 0.599 89 G C -0.788 174.119 174.900 0.012 0.000 1.292 89 G CA -0.286 44.822 45.100 0.013 0.000 0.922 89 G HN 0.611 nan 8.290 nan 0.000 0.514 90 D N 0.631 121.037 120.400 0.009 0.000 2.520 90 D HA 0.453 5.093 4.640 0.000 0.000 0.243 90 D C 1.640 177.944 176.300 0.007 0.000 1.160 90 D CA 1.513 55.517 54.000 0.007 0.000 0.877 90 D CB 0.875 41.678 40.800 0.005 0.000 1.150 90 D HN 1.179 nan 8.370 nan 0.000 0.494 91 A N 5.600 128.424 122.820 0.007 0.000 1.903 91 A HA -0.150 4.170 4.320 0.000 0.000 0.219 91 A C -0.437 177.148 177.584 0.001 0.000 1.191 91 A CA 1.315 53.355 52.037 0.006 0.000 0.638 91 A CB -1.359 17.644 19.000 0.005 0.000 0.823 91 A HN 0.613 nan 8.150 nan 0.000 0.451 92 P HA -0.110 nan 4.420 nan 0.000 0.216 92 P C 1.202 178.499 177.300 -0.005 0.000 1.153 92 P CA 1.393 64.491 63.100 -0.003 0.000 0.848 92 P CB -0.060 31.640 31.700 -0.000 0.000 0.787 93 E N -0.276 119.922 120.200 -0.003 0.000 2.051 93 E HA -0.155 4.195 4.350 0.000 0.000 0.192 93 E C 2.115 178.711 176.600 -0.007 0.000 0.991 93 E CA 1.274 57.672 56.400 -0.004 0.000 0.799 93 E CB -0.628 29.072 29.700 0.000 0.000 0.748 93 E HN 0.129 nan 8.360 nan 0.000 0.449 94 A N 1.361 124.179 122.820 -0.002 0.000 1.877 94 A HA -0.167 4.153 4.320 0.000 0.000 0.216 94 A C 2.216 179.785 177.584 -0.024 0.000 1.186 94 A CA 1.078 53.114 52.037 -0.002 0.000 0.620 94 A CB -0.736 18.272 19.000 0.013 0.000 0.822 94 A HN 0.149 nan 8.150 nan 0.000 0.443 95 L N -0.661 120.546 121.223 -0.025 0.000 2.127 95 L HA -0.269 4.071 4.340 0.000 0.000 0.211 95 L C 2.469 179.302 176.870 -0.063 0.000 1.089 95 L CA 1.154 55.966 54.840 -0.046 0.000 0.757 95 L CB -0.471 41.571 42.059 -0.028 0.000 0.899 95 L HN 0.525 nan 8.230 nan 0.000 0.434 96 C N -0.529 118.744 119.300 -0.044 0.000 2.448 96 C HA -0.093 4.367 4.460 0.000 0.000 0.280 96 C C 2.327 177.283 174.990 -0.057 0.000 1.398 96 C CA 0.352 59.343 59.018 -0.044 0.000 1.774 96 C CB -0.799 26.925 27.740 -0.026 0.000 1.888 96 C HN 0.409 nan 8.230 nan 0.000 0.519 97 K N 0.352 120.716 120.400 -0.061 0.000 2.487 97 K HA 0.228 4.548 4.320 0.000 0.000 0.192 97 K C 0.253 176.777 176.600 -0.126 0.000 1.027 97 K CA 0.426 56.675 56.287 -0.063 0.000 1.054 97 K CB 0.121 32.603 32.500 -0.030 0.000 0.824 97 K HN 0.520 nan 8.250 nan 0.000 0.510 98 I N 1.518 121.968 120.570 -0.201 0.000 2.577 98 I HA 0.212 4.382 4.170 0.000 0.000 0.305 98 I C -2.180 173.754 176.117 -0.305 0.000 0.986 98 I CA -2.754 58.299 61.300 -0.412 0.000 1.189 98 I CB 1.464 39.173 38.000 -0.484 0.000 1.355 98 I HN -0.206 nan 8.210 nan 0.000 0.476 99 P HA 0.113 nan 4.420 nan 0.000 0.277 99 P C -1.198 176.028 177.300 -0.123 0.000 1.276 99 P CA -0.430 62.578 63.100 -0.154 0.000 0.788 99 P CB 0.418 32.071 31.700 -0.079 0.000 1.114 100 D N -0.563 119.805 120.400 -0.053 0.000 2.382 100 D HA 0.224 4.864 4.640 0.000 0.000 0.240 100 D C 0.120 176.415 176.300 -0.009 0.000 1.146 100 D CA 0.397 54.380 54.000 -0.027 0.000 0.897 100 D CB -0.008 40.789 40.800 -0.004 0.000 1.197 100 D HN 0.154 nan 8.370 nan 0.000 0.432 101 I N -1.656 118.917 120.570 0.005 0.000 2.693 101 I HA 0.392 4.562 4.170 0.000 0.000 0.303 101 I C 0.539 176.678 176.117 0.038 0.000 1.025 101 I CA -0.759 60.558 61.300 0.029 0.000 1.086 101 I CB 1.947 39.963 38.000 0.026 0.000 1.268 101 I HN 0.092 nan 8.210 nan 0.000 0.440 102 D N 2.668 123.095 120.400 0.044 0.000 2.394 102 D HA 0.321 4.961 4.640 0.000 0.000 0.226 102 D C 0.286 176.606 176.300 0.034 0.000 0.990 102 D CA 1.248 55.272 54.000 0.040 0.000 0.902 102 D CB 1.035 41.858 40.800 0.037 0.000 1.038 102 D HN 0.371 nan 8.370 nan 0.000 0.499 103 I N 0.711 121.300 120.570 0.032 0.000 2.545 103 I HA 0.440 4.610 4.170 0.000 0.000 0.292 103 I C -0.906 175.222 176.117 0.018 0.000 1.040 103 I CA -0.817 60.494 61.300 0.018 0.000 1.068 103 I CB 2.435 40.444 38.000 0.015 0.000 1.251 103 I HN -0.212 nan 8.210 nan 0.000 0.424 104 A N 5.876 128.695 122.820 -0.002 0.000 2.353 104 A HA 0.769 5.089 4.320 0.000 0.000 0.299 104 A C -1.135 176.438 177.584 -0.017 0.000 1.089 104 A CA -0.494 51.539 52.037 -0.005 0.000 0.736 104 A CB 1.440 20.429 19.000 -0.018 0.000 1.195 104 A HN 0.410 nan 8.150 nan 0.000 0.447 105 V N 3.744 123.653 119.914 -0.008 0.000 2.350 105 V HA 0.339 4.459 4.120 0.000 0.000 0.285 105 V C -0.410 175.676 176.094 -0.013 0.000 1.014 105 V CA -0.424 61.867 62.300 -0.015 0.000 0.831 105 V CB 1.424 33.239 31.823 -0.014 0.000 1.000 105 V HN 0.638 nan 8.190 nan 0.000 0.433 106 V N 4.971 124.873 119.914 -0.019 0.000 2.328 106 V HA 0.529 4.649 4.120 0.000 0.000 0.278 106 V C 1.015 177.099 176.094 -0.016 0.000 1.021 106 V CA 0.406 62.696 62.300 -0.017 0.000 0.838 106 V CB 0.866 32.675 31.823 -0.023 0.000 0.999 106 V HN 0.873 nan 8.190 nan 0.000 0.447 107 G N 3.601 112.392 108.800 -0.015 0.000 2.760 107 G HA2 0.167 4.127 3.960 0.000 0.000 0.214 107 G HA3 0.167 4.127 3.960 0.000 0.000 0.214 107 G C 1.043 175.936 174.900 -0.013 0.000 1.212 107 G CA 0.373 45.463 45.100 -0.017 0.000 0.858 107 G HN 0.888 nan 8.290 nan 0.000 0.611 108 G N 1.473 110.266 108.800 -0.011 0.000 2.326 108 G HA2 0.263 4.223 3.960 0.000 0.000 0.286 108 G HA3 0.263 4.223 3.960 0.000 0.000 0.286 108 G C 1.382 176.280 174.900 -0.004 0.000 0.927 108 G CA 0.813 45.908 45.100 -0.007 0.000 1.553 108 G HN 0.617 nan 8.290 nan 0.000 0.415 109 S N 2.789 118.488 115.700 -0.002 0.000 2.372 109 S HA -0.119 4.351 4.470 0.000 0.000 0.227 109 S C 2.362 176.964 174.600 0.003 0.000 1.044 109 S CA 1.078 59.279 58.200 0.002 0.000 1.050 109 S CB -0.862 62.341 63.200 0.006 0.000 0.901 109 S HN 2.010 nan 8.310 nan 0.000 0.447 110 G N 1.590 110.392 108.800 0.003 0.000 2.402 110 G HA2 0.013 3.973 3.960 0.000 0.000 0.300 110 G HA3 0.013 3.973 3.960 0.000 0.000 0.300 110 G C 1.306 176.209 174.900 0.006 0.000 0.987 110 G CA 0.976 46.078 45.100 0.004 0.000 0.881 110 G HN 1.718 nan 8.290 nan 0.000 0.512 111 G N 0.400 109.205 108.800 0.008 0.000 4.861 111 G HA2 -0.434 3.526 3.960 0.000 0.000 0.226 111 G HA3 -0.434 3.526 3.960 0.000 0.000 0.226 111 G C 1.083 175.990 174.900 0.011 0.000 1.350 111 G CA 1.162 46.268 45.100 0.011 0.000 1.018 111 G HN 1.847 nan 8.290 nan 0.000 0.712 112 E N 2.342 122.546 120.200 0.008 0.000 2.413 112 E HA 0.155 4.505 4.350 0.000 0.000 0.204 112 E C 2.013 178.616 176.600 0.005 0.000 1.275 112 E CA 0.744 57.148 56.400 0.007 0.000 1.090 112 E CB -0.076 29.627 29.700 0.006 0.000 1.145 112 E HN 0.644 nan 8.360 nan 0.000 0.472 113 L N 1.041 122.268 121.223 0.005 0.000 1.989 113 L HA -0.285 4.055 4.340 0.000 0.000 0.211 113 L C 2.608 179.478 176.870 -0.001 0.000 1.071 113 L CA 2.240 57.080 54.840 0.000 0.000 0.749 113 L CB -0.646 41.413 42.059 0.000 0.000 0.890 113 L HN 0.287 nan 8.230 nan 0.000 0.431 114 Q N -0.493 119.308 119.800 0.003 0.000 2.135 114 Q HA -0.304 4.036 4.340 0.000 0.000 0.204 114 Q C 2.166 178.170 176.000 0.007 0.000 0.981 114 Q CA 2.248 58.053 55.803 0.003 0.000 0.856 114 Q CB -0.206 28.536 28.738 0.007 0.000 0.902 114 Q HN 0.794 nan 8.270 nan 0.000 0.425 115 E N 0.051 120.255 120.200 0.007 0.000 2.072 115 E HA -0.148 4.202 4.350 0.000 0.000 0.190 115 E C 2.110 178.714 176.600 0.007 0.000 0.982 115 E CA 0.901 57.305 56.400 0.007 0.000 0.803 115 E CB -0.121 29.583 29.700 0.006 0.000 0.755 115 E HN 0.469 nan 8.360 nan 0.000 0.453 116 I N 1.106 121.678 120.570 0.004 0.000 2.208 116 I HA -0.304 3.866 4.170 0.000 0.000 0.245 116 I C 2.416 178.535 176.117 0.003 0.000 1.097 116 I CA 0.952 62.253 61.300 0.001 0.000 1.363 116 I CB -0.211 37.787 38.000 -0.003 0.000 1.051 116 I HN 0.237 nan 8.210 nan 0.000 0.413 117 L N -0.018 121.207 121.223 0.003 0.000 2.083 117 L HA -0.202 4.138 4.340 0.000 0.000 0.209 117 L C 2.776 179.671 176.870 0.042 0.000 1.083 117 L CA 1.333 56.178 54.840 0.009 0.000 0.752 117 L CB -0.625 41.434 42.059 -0.001 0.000 0.899 117 L HN 0.205 nan 8.230 nan 0.000 0.433 118 R N 0.093 120.615 120.500 0.036 0.000 2.081 118 R HA -0.115 4.225 4.340 0.000 0.000 0.235 118 R C 2.298 178.620 176.300 0.037 0.000 1.131 118 R CA 1.325 57.451 56.100 0.043 0.000 0.960 118 R CB -0.307 30.008 30.300 0.025 0.000 0.856 118 R HN 0.339 nan 8.270 nan 0.000 0.436 119 I N 0.770 121.353 120.570 0.022 0.000 2.127 119 I HA -0.319 3.851 4.170 0.000 0.000 0.241 119 I C 2.365 178.494 176.117 0.020 0.000 1.075 119 I CA 1.500 62.808 61.300 0.013 0.000 1.334 119 I CB -0.357 37.644 38.000 0.001 0.000 1.040 119 I HN 0.154 nan 8.210 nan 0.000 0.405 120 I N 0.749 121.333 120.570 0.023 0.000 2.194 120 I HA -0.361 3.809 4.170 0.000 0.000 0.246 120 I C 2.697 178.859 176.117 0.075 0.000 1.093 120 I CA 1.503 62.821 61.300 0.030 0.000 1.355 120 I CB -0.540 37.467 38.000 0.011 0.000 1.046 120 I HN 0.272 nan 8.210 nan 0.000 0.413 121 K N 0.983 121.459 120.400 0.127 0.000 2.074 121 K HA -0.253 4.067 4.320 0.000 0.000 0.209 121 K C 1.498 178.163 176.600 0.108 0.000 1.048 121 K CA 2.117 58.533 56.287 0.216 0.000 0.926 121 K CB -0.117 32.521 32.500 0.230 0.000 0.713 121 K HN 0.297 nan 8.250 nan 0.000 0.444 122 D N 0.566 121.001 120.400 0.058 0.000 2.224 122 D HA -0.087 4.553 4.640 0.000 0.000 0.205 122 D C 0.980 177.292 176.300 0.020 0.000 0.965 122 D CA 1.087 55.103 54.000 0.026 0.000 0.852 122 D CB 0.136 40.943 40.800 0.012 0.000 0.947 122 D HN 0.361 nan 8.370 nan 0.000 0.494 123 K N 0.001 120.414 120.400 0.023 0.000 2.372 123 K HA 0.136 4.456 4.320 0.000 0.000 0.200 123 K C 0.174 176.788 176.600 0.024 0.000 1.022 123 K CA -0.439 55.853 56.287 0.008 0.000 1.125 123 K CB 0.841 33.332 32.500 -0.016 0.000 0.855 123 K HN -0.025 nan 8.250 nan 0.000 0.524 124 L N 2.723 123.979 121.223 0.055 0.000 2.325 124 L HA 0.111 4.451 4.340 0.000 0.000 0.284 124 L C -0.193 176.714 176.870 0.061 0.000 1.089 124 L CA 0.067 54.952 54.840 0.075 0.000 0.836 124 L CB 0.247 42.395 42.059 0.148 0.000 1.184 124 L HN -0.059 nan 8.230 nan 0.000 0.444 125 K N 5.646 126.074 120.400 0.047 0.000 2.380 125 K HA 0.132 4.452 4.320 0.000 0.000 0.267 125 K C -2.166 174.463 176.600 0.047 0.000 0.990 125 K CA -1.261 55.049 56.287 0.038 0.000 0.946 125 K CB -0.097 32.423 32.500 0.033 0.000 0.937 125 K HN 0.442 nan 8.250 nan 0.000 0.491 126 P HA -0.073 nan 4.420 nan 0.000 0.266 126 P C 0.304 177.632 177.300 0.047 0.000 1.193 126 P CA 0.788 63.910 63.100 0.037 0.000 0.770 126 P CB 0.449 32.161 31.700 0.022 0.000 0.836 127 G N 1.399 110.234 108.800 0.059 0.000 2.153 127 G HA2 -0.176 3.784 3.960 0.000 0.000 0.252 127 G HA3 -0.176 3.784 3.960 0.000 0.000 0.252 127 G C 0.643 175.583 174.900 0.068 0.000 0.994 127 G CA -0.114 45.022 45.100 0.061 0.000 0.698 127 G HN 0.894 nan 8.290 nan 0.000 0.521 128 G N -0.799 108.052 108.800 0.085 0.000 2.539 128 G HA2 0.604 4.564 3.960 0.000 0.000 0.258 128 G HA3 0.604 4.564 3.960 0.000 0.000 0.258 128 G C 0.019 174.963 174.900 0.073 0.000 1.202 128 G CA -0.540 44.605 45.100 0.075 0.000 0.851 128 G HN 0.553 nan 8.290 nan 0.000 0.556 129 R N -0.444 120.075 120.500 0.032 0.000 2.670 129 R HA 0.572 4.912 4.340 0.000 0.000 0.289 129 R C -0.497 175.775 176.300 -0.046 0.000 0.965 129 R CA -0.530 55.572 56.100 0.002 0.000 0.899 129 R CB 2.277 32.584 30.300 0.011 0.000 1.173 129 R HN 0.387 nan 8.270 nan 0.000 0.456 130 I N 3.762 124.264 120.570 -0.114 0.000 2.509 130 I HA 0.489 4.659 4.170 0.000 0.000 0.293 130 I C -0.599 175.473 176.117 -0.076 0.000 1.020 130 I CA -0.816 60.399 61.300 -0.141 0.000 1.088 130 I CB 1.831 39.648 38.000 -0.304 0.000 1.267 130 I HN 0.437 nan 8.210 nan 0.000 0.430 131 I N 6.176 126.721 120.570 -0.043 0.000 2.512 131 I HA 0.347 4.517 4.170 0.000 0.000 0.287 131 I C -0.811 175.298 176.117 -0.015 0.000 1.069 131 I CA -0.734 60.566 61.300 0.001 0.000 1.056 131 I CB 2.211 40.205 38.000 -0.009 0.000 1.229 131 I HN 0.139 nan 8.210 nan 0.000 0.429 132 V N 4.441 124.351 119.914 -0.006 0.000 2.398 132 V HA 0.374 4.494 4.120 0.000 0.000 0.286 132 V C 0.185 176.279 176.094 0.002 0.000 1.026 132 V CA -0.474 61.817 62.300 -0.015 0.000 0.868 132 V CB 1.657 33.463 31.823 -0.028 0.000 0.982 132 V HN 0.695 nan 8.190 nan 0.000 0.443 133 T N 4.786 119.337 114.554 -0.005 0.000 2.728 133 T HA 0.598 4.948 4.350 0.000 0.000 0.296 133 T C 0.192 174.892 174.700 -0.001 0.000 0.940 133 T CA -0.135 61.964 62.100 -0.003 0.000 1.013 133 T CB 1.044 69.903 68.868 -0.015 0.000 0.912 133 T HN 0.888 nan 8.240 nan 0.000 0.484 134 A N 4.021 126.845 122.820 0.006 0.000 2.287 134 A HA 0.631 4.951 4.320 0.000 0.000 0.317 134 A C 0.683 178.272 177.584 0.009 0.000 1.220 134 A CA -0.612 51.431 52.037 0.009 0.000 0.835 134 A CB 0.240 19.250 19.000 0.017 0.000 1.180 134 A HN 0.716 nan 8.150 nan 0.000 0.500 135 I N 1.915 122.489 120.570 0.006 0.000 2.810 135 I HA 0.113 4.283 4.170 0.000 0.000 0.262 135 I C 0.726 176.849 176.117 0.010 0.000 1.131 135 I CA 0.956 62.258 61.300 0.004 0.000 1.453 135 I CB -0.701 37.298 38.000 -0.002 0.000 1.161 135 I HN 0.526 nan 8.210 nan 0.000 0.444 136 L N 1.160 122.391 121.223 0.013 0.000 2.326 136 L HA 0.130 4.470 4.340 0.000 0.000 0.278 136 L C 1.450 178.337 176.870 0.029 0.000 1.092 136 L CA -0.377 54.474 54.840 0.018 0.000 0.810 136 L CB 1.361 43.431 42.059 0.018 0.000 1.153 136 L HN 0.061 nan 8.230 nan 0.000 0.439 137 L N 2.343 123.583 121.223 0.027 0.000 2.081 137 L HA -0.210 4.130 4.340 0.000 0.000 0.212 137 L C 2.071 178.979 176.870 0.064 0.000 1.080 137 L CA 1.966 56.828 54.840 0.037 0.000 0.754 137 L CB -0.329 41.741 42.059 0.018 0.000 0.893 137 L HN 0.640 nan 8.230 nan 0.000 0.433 138 E N -0.582 119.652 120.200 0.058 0.000 2.072 138 E HA -0.138 4.212 4.350 0.000 0.000 0.191 138 E C 2.105 178.776 176.600 0.120 0.000 0.985 138 E CA 1.792 58.247 56.400 0.091 0.000 0.801 138 E CB -0.693 29.042 29.700 0.059 0.000 0.750 138 E HN 0.520 nan 8.360 nan 0.000 0.452 139 T N 1.012 115.609 114.554 0.072 0.000 2.746 139 T HA -0.149 4.201 4.350 0.000 0.000 0.267 139 T C 1.608 176.339 174.700 0.053 0.000 1.039 139 T CA 1.411 63.542 62.100 0.051 0.000 1.142 139 T CB -0.172 68.713 68.868 0.028 0.000 0.866 139 T HN 0.108 nan 8.240 nan 0.000 0.444 140 K N 0.320 120.760 120.400 0.067 0.000 2.020 140 K HA -0.107 4.213 4.320 0.000 0.000 0.212 140 K C 1.975 178.627 176.600 0.086 0.000 1.050 140 K CA 1.588 57.914 56.287 0.064 0.000 0.929 140 K CB -0.381 32.163 32.500 0.073 0.000 0.714 140 K HN 0.269 nan 8.250 nan 0.000 0.443 141 F N 2.163 122.109 119.950 -0.007 0.000 2.060 141 F HA -0.190 4.337 4.527 0.000 0.000 0.295 141 F C 2.475 178.272 175.800 -0.006 0.000 1.120 141 F CA 1.806 59.802 58.000 -0.007 0.000 1.205 141 F CB -0.365 38.632 39.000 -0.005 0.000 0.986 141 F HN -0.002 nan 8.300 nan 0.000 0.470 142 E N 1.463 121.696 120.200 0.054 0.000 2.114 142 E HA -0.131 4.219 4.350 0.000 0.000 0.199 142 E C 1.090 177.608 176.600 -0.137 0.000 1.008 142 E CA 1.087 57.455 56.400 -0.053 0.000 0.810 142 E CB -0.706 29.028 29.700 0.057 0.000 0.739 142 E HN 0.441 nan 8.360 nan 0.000 0.456 146 C N 2.080 121.303 119.300 -0.128 0.000 2.388 146 C HA -0.111 4.349 4.460 0.000 0.000 0.277 146 C C 2.552 177.550 174.990 0.014 0.000 1.210 146 C CA 1.271 60.263 59.018 -0.044 0.000 1.743 146 C CB -1.223 26.500 27.740 -0.029 0.000 2.047 146 C HN 0.459 nan 8.230 nan 0.000 0.458 147 L N 0.218 121.440 121.223 -0.000 0.000 2.043 147 L HA -0.233 4.108 4.340 0.000 0.000 0.212 147 L C 2.832 179.815 176.870 0.188 0.000 1.075 147 L CA 1.836 56.730 54.840 0.090 0.000 0.752 147 L CB -0.779 41.233 42.059 -0.078 0.000 0.891 147 L HN 0.415 nan 8.230 nan 0.000 0.432 148 R N 0.147 120.675 120.500 0.047 0.000 2.092 148 R HA -0.156 4.184 4.340 0.000 0.000 0.231 148 R C 1.758 178.069 176.300 0.019 0.000 1.119 148 R CA 1.697 57.814 56.100 0.028 0.000 0.970 148 R CB -0.038 30.241 30.300 -0.035 0.000 0.864 148 R HN 0.297 nan 8.270 nan 0.000 0.440 149 D N 0.423 120.827 120.400 0.007 0.000 2.219 149 D HA -0.098 4.542 4.640 0.000 0.000 0.205 149 D C 1.284 177.584 176.300 0.000 0.000 0.970 149 D CA 0.894 54.892 54.000 -0.004 0.000 0.851 149 D CB 0.081 40.876 40.800 -0.010 0.000 0.943 149 D HN 0.288 nan 8.370 nan 0.000 0.488 150 L N -0.494 120.757 121.223 0.046 0.000 2.627 150 L HA 0.239 4.579 4.340 0.000 0.000 0.232 150 L C 1.260 178.016 176.870 -0.189 0.000 1.150 150 L CA 0.076 54.919 54.840 0.005 0.000 0.917 150 L CB -0.281 41.893 42.059 0.191 0.000 1.104 150 L HN 0.082 nan 8.230 nan 0.000 0.445 151 G N -0.168 108.561 108.800 -0.119 0.000 2.160 151 G HA2 -0.310 3.650 3.960 0.000 0.000 0.251 151 G HA3 -0.310 3.650 3.960 0.000 0.000 0.251 151 G C 0.077 174.841 174.900 -0.228 0.000 1.008 151 G CA -0.164 44.827 45.100 -0.182 0.000 0.724 151 G HN 0.246 nan 8.290 nan 0.000 0.514 152 F N 0.491 120.419 119.950 -0.036 0.000 2.380 152 F HA 0.439 4.966 4.527 0.000 0.000 0.321 152 F C 0.793 176.564 175.800 -0.047 0.000 1.103 152 F CA -0.658 57.320 58.000 -0.035 0.000 1.067 152 F CB 0.864 39.842 39.000 -0.036 0.000 1.265 152 F HN -0.071 nan 8.300 nan 0.000 0.517 153 D N 1.789 122.300 120.400 0.185 0.000 2.347 153 D HA 0.273 4.913 4.640 0.000 0.000 0.235 153 D C -0.695 175.611 176.300 0.009 0.000 1.149 153 D CA 0.073 54.109 54.000 0.060 0.000 0.850 153 D CB 1.673 42.497 40.800 0.039 0.000 1.061 153 D HN 0.045 nan 8.370 nan 0.000 0.487 154 V N 3.767 123.652 119.914 -0.048 0.000 2.481 154 V HA 0.320 4.440 4.120 0.000 0.000 0.286 154 V C 0.468 176.413 176.094 -0.248 0.000 1.042 154 V CA -0.706 61.506 62.300 -0.147 0.000 0.928 154 V CB 1.589 33.342 31.823 -0.116 0.000 0.986 154 V HN 0.448 nan 8.190 nan 0.000 0.462 155 N N 3.158 121.570 118.700 -0.481 0.000 2.262 155 N HA 0.684 5.424 4.740 0.000 0.000 0.295 155 N C -1.223 173.930 175.510 -0.596 0.000 1.161 155 N CA -0.462 52.218 53.050 -0.618 0.000 0.767 155 N CB 3.251 41.084 38.487 -1.089 0.000 1.499 155 N HN 0.690 nan 8.380 nan 0.000 0.476 156 I N -0.194 120.207 120.570 -0.281 0.000 2.722 156 I HA 0.404 4.574 4.170 0.000 0.000 0.295 156 I C -1.301 174.855 176.117 0.066 0.000 1.161 156 I CA -0.235 61.021 61.300 -0.072 0.000 1.032 156 I CB 2.200 40.171 38.000 -0.048 0.000 1.244 156 I HN 0.336 nan 8.210 nan 0.000 0.421 157 T N 5.579 120.223 114.554 0.149 0.000 2.937 157 T HA 0.336 4.686 4.350 0.000 0.000 0.297 157 T C -0.977 173.770 174.700 0.079 0.000 0.991 157 T CA -0.510 61.668 62.100 0.130 0.000 0.990 157 T CB 1.443 70.415 68.868 0.173 0.000 0.991 157 T HN 0.468 nan 8.240 nan 0.000 0.440 158 E N 2.959 123.190 120.200 0.051 0.000 2.197 158 E HA 0.402 4.752 4.350 0.000 0.000 0.281 158 E C -0.792 175.824 176.600 0.027 0.000 0.995 158 E CA -0.457 55.964 56.400 0.035 0.000 0.808 158 E CB 1.569 31.286 29.700 0.028 0.000 1.093 158 E HN 0.505 nan 8.360 nan 0.000 0.394 159 L N 3.862 125.097 121.223 0.020 0.000 2.305 159 L HA 0.359 4.699 4.340 0.000 0.000 0.284 159 L C -0.035 176.840 176.870 0.009 0.000 1.013 159 L CA -0.473 54.374 54.840 0.012 0.000 0.819 159 L CB 1.153 43.216 42.059 0.006 0.000 1.227 159 L HN 0.251 nan 8.230 nan 0.000 0.417 160 N N 5.408 124.113 118.700 0.008 0.000 2.564 160 N HA 0.454 5.194 4.740 0.000 0.000 0.248 160 N C -0.866 174.646 175.510 0.005 0.000 0.986 160 N CA -0.341 52.713 53.050 0.006 0.000 0.921 160 N CB 1.921 40.412 38.487 0.007 0.000 1.136 160 N HN 0.390 nan 8.380 nan 0.000 0.509 161 I N 1.361 121.933 120.570 0.003 0.000 2.498 161 I HA 0.566 4.736 4.170 0.000 0.000 0.301 161 I C 0.233 176.352 176.117 0.003 0.000 0.984 161 I CA -0.681 60.621 61.300 0.003 0.000 1.204 161 I CB 1.721 39.722 38.000 0.001 0.000 1.362 161 I HN 0.308 nan 8.210 nan 0.000 0.471 162 A N 5.867 128.689 122.820 0.004 0.000 2.398 162 A HA 0.816 5.136 4.320 0.000 0.000 0.301 162 A C -0.696 176.891 177.584 0.005 0.000 1.041 162 A CA -0.750 51.290 52.037 0.004 0.000 0.711 162 A CB 1.203 20.206 19.000 0.004 0.000 1.240 162 A HN 0.721 nan 8.150 nan 0.000 0.420 163 R N 1.172 121.676 120.500 0.005 0.000 2.637 163 R HA 0.604 4.944 4.340 0.000 0.000 0.291 163 R C 0.278 176.581 176.300 0.006 0.000 0.963 163 R CA -0.646 55.457 56.100 0.006 0.000 0.901 163 R CB 2.253 32.558 30.300 0.008 0.000 1.160 163 R HN 0.830 nan 8.270 nan 0.000 0.457 164 G N 1.345 110.149 108.800 0.006 0.000 2.415 164 G HA2 0.229 4.189 3.960 0.000 0.000 0.269 164 G HA3 0.229 4.189 3.960 0.000 0.000 0.269 164 G C -0.605 174.299 174.900 0.006 0.000 1.209 164 G CA -0.424 44.679 45.100 0.005 0.000 0.835 164 G HN 0.428 nan 8.290 nan 0.000 0.534 165 R N 1.649 122.153 120.500 0.006 0.000 2.393 165 R HA 0.558 4.898 4.340 0.000 0.000 0.315 165 R C -0.108 176.195 176.300 0.005 0.000 0.952 165 R CA -0.685 55.419 56.100 0.006 0.000 0.842 165 R CB 1.219 31.523 30.300 0.006 0.000 1.163 165 R HN 0.575 nan 8.270 nan 0.000 0.450 166 A N 6.208 129.031 122.820 0.005 0.000 2.409 166 A HA 0.402 4.722 4.320 0.000 0.000 0.267 166 A C -0.390 177.196 177.584 0.004 0.000 1.127 166 A CA -0.317 51.723 52.037 0.004 0.000 0.795 166 A CB 0.267 19.270 19.000 0.004 0.000 1.061 166 A HN 0.715 nan 8.150 nan 0.000 0.502 167 L N 1.166 122.391 121.223 0.004 0.000 2.260 167 L HA 0.406 4.746 4.340 0.000 0.000 0.265 167 L C 0.458 177.329 176.870 0.003 0.000 1.015 167 L CA -1.067 53.775 54.840 0.003 0.000 0.826 167 L CB 0.939 43.000 42.059 0.003 0.000 1.373 167 L HN 0.632 nan 8.230 nan 0.000 0.450 168 D N 0.175 120.577 120.400 0.003 0.000 2.117 168 D HA -0.114 4.526 4.640 0.000 0.000 0.198 168 D C 1.937 178.238 176.300 0.002 0.000 0.982 168 D CA 1.319 55.320 54.000 0.002 0.000 0.828 168 D CB 0.023 40.824 40.800 0.002 0.000 0.967 168 D HN 0.470 nan 8.370 nan 0.000 0.464 169 R N 0.709 121.210 120.500 0.002 0.000 2.152 169 R HA 0.125 4.465 4.340 0.000 0.000 0.232 169 R C 1.144 177.445 176.300 0.002 0.000 1.117 169 R CA 1.105 57.207 56.100 0.002 0.000 0.981 169 R CB -0.163 30.138 30.300 0.002 0.000 0.870 169 R HN 0.168 nan 8.270 nan 0.000 0.451 170 G N -0.817 107.985 108.800 0.002 0.000 2.357 170 G HA2 -0.005 3.955 3.960 0.000 0.000 0.289 170 G HA3 -0.005 3.955 3.960 0.000 0.000 0.289 170 G C -0.956 173.946 174.900 0.003 0.000 1.302 170 G CA -0.485 44.616 45.100 0.002 0.000 0.936 170 G HN 0.045 nan 8.290 nan 0.000 0.513 175 S N 4.712 120.414 115.700 0.004 0.000 2.565 175 S HA 0.602 5.072 4.470 0.000 0.000 0.274 175 S C 0.060 174.661 174.600 0.002 0.000 1.309 175 S CA -0.716 57.486 58.200 0.003 0.000 1.043 175 S CB 0.848 64.049 63.200 0.003 0.000 0.939 175 S HN 0.543 nan 8.310 nan 0.000 0.504 176 R N 2.210 122.711 120.500 0.002 0.000 2.532 176 R HA 0.373 4.713 4.340 0.000 0.000 0.272 176 R C -0.076 176.224 176.300 -0.000 0.000 1.032 176 R CA -0.799 55.301 56.100 -0.000 0.000 1.089 176 R CB 0.179 30.478 30.300 -0.002 0.000 1.098 176 R HN 0.545 nan 8.270 nan 0.000 0.526 177 N N 1.839 120.538 118.700 -0.002 0.000 2.482 177 N HA 0.182 4.922 4.740 0.000 0.000 0.260 177 N C -2.262 173.248 175.510 0.000 0.000 1.236 177 N CA -1.293 51.757 53.050 -0.001 0.000 0.938 177 N CB -0.156 38.330 38.487 -0.002 0.000 1.128 177 N HN 0.158 nan 8.380 nan 0.000 0.448 178 P HA 0.055 nan 4.420 nan 0.000 0.266 178 P C -0.775 176.528 177.300 0.006 0.000 1.195 178 P CA 0.111 63.215 63.100 0.006 0.000 0.768 178 P CB 0.604 32.309 31.700 0.008 0.000 0.838 179 V N 2.346 122.264 119.914 0.007 0.000 2.623 179 V HA 0.660 4.780 4.120 0.000 0.000 0.304 179 V C -0.081 176.022 176.094 0.015 0.000 1.054 179 V CA -0.793 61.511 62.300 0.006 0.000 0.882 179 V CB 1.831 33.653 31.823 -0.002 0.000 1.002 179 V HN 0.644 nan 8.190 nan 0.000 0.424 180 A N 5.515 128.348 122.820 0.021 0.000 2.324 180 A HA 0.937 5.257 4.320 0.000 0.000 0.330 180 A C -0.906 176.702 177.584 0.041 0.000 1.165 180 A CA -0.578 51.479 52.037 0.034 0.000 0.813 180 A CB 1.012 20.032 19.000 0.034 0.000 1.197 180 A HN 0.808 nan 8.150 nan 0.000 0.484 181 L N 2.963 124.230 121.223 0.073 0.000 2.316 181 L HA 0.393 4.733 4.340 0.000 0.000 0.280 181 L C -1.254 175.730 176.870 0.191 0.000 1.006 181 L CA -0.463 54.439 54.840 0.104 0.000 0.836 181 L CB 1.223 43.335 42.059 0.087 0.000 1.221 181 L HN 0.553 nan 8.230 nan 0.000 0.418 182 I N 4.392 125.028 120.570 0.111 0.000 2.331 182 I HA 0.325 4.495 4.170 0.000 0.000 0.292 182 I C -0.343 175.834 176.117 0.099 0.000 0.998 182 I CA -0.175 61.148 61.300 0.039 0.000 1.267 182 I CB 0.699 38.678 38.000 -0.036 0.000 1.386 182 I HN 0.328 nan 8.210 nan 0.000 0.476 183 Y N 2.181 122.437 120.300 -0.073 0.000 2.562 183 Y HA 0.794 5.344 4.550 0.000 0.000 0.345 183 Y C -0.198 175.642 175.900 -0.100 0.000 1.045 183 Y CA -1.376 56.668 58.100 -0.093 0.000 1.028 183 Y CB 0.859 39.280 38.460 -0.064 0.000 1.297 183 Y HN 0.545 nan 8.280 nan 0.000 0.463 184 T N -0.272 114.260 114.554 -0.037 0.000 2.909 184 T HA 0.621 4.971 4.350 0.000 0.000 0.286 184 T C 0.636 175.379 174.700 0.072 0.000 1.002 184 T CA -0.228 61.820 62.100 -0.086 0.000 1.074 184 T CB 1.107 69.784 68.868 -0.318 0.000 0.984 184 T HN 1.204 nan 8.240 nan 0.000 0.495 185 G N 1.596 110.444 108.800 0.081 0.000 2.491 185 G HA2 0.418 4.378 3.960 0.000 0.000 0.238 185 G HA3 0.418 4.378 3.960 0.000 0.000 0.238 185 G C 0.188 175.164 174.900 0.127 0.000 1.277 185 G CA -0.697 44.471 45.100 0.112 0.000 0.851 185 G HN 0.847 nan 8.290 nan 0.000 0.573 186 V N 0.000 119.979 119.914 0.109 0.000 2.409 186 V HA 0.000 4.120 4.120 0.000 0.000 0.244 186 V CA 0.000 62.353 62.300 0.088 0.000 1.235 186 V CB 0.000 31.861 31.823 0.064 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556