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 1l3c_1_B 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 0.000 176.176 176.117 0.098 0.000 1.063 2 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 2 I CB 0.000 37.820 38.000 -0.300 0.000 1.214 3 P HA 0.255 nan 4.420 nan 0.000 0.277 3 P C -0.222 177.229 177.300 0.252 0.000 1.240 3 P CA -0.153 63.024 63.100 0.128 0.000 0.798 3 P CB 1.184 32.926 31.700 0.070 0.000 0.979 4 D N 0.865 121.393 120.400 0.212 0.000 2.172 4 D HA -0.214 4.428 4.640 0.003 0.000 0.196 4 D C 1.279 177.736 176.300 0.263 0.000 0.999 4 D CA 1.775 55.909 54.000 0.223 0.000 0.856 4 D CB -0.507 40.336 40.800 0.072 0.000 0.934 4 D HN 0.564 nan 8.370 nan 0.000 0.453 5 D N 0.530 121.029 120.400 0.165 0.000 2.312 5 D HA -0.140 4.502 4.640 0.003 0.000 0.211 5 D C 0.881 177.252 176.300 0.119 0.000 0.964 5 D CA 0.613 54.687 54.000 0.122 0.000 0.877 5 D CB -0.660 40.183 40.800 0.071 0.000 0.924 5 D HN 0.258 nan 8.370 nan 0.000 0.515 6 E N -1.049 119.219 120.200 0.114 0.000 2.368 6 E HA 0.164 4.516 4.350 0.003 0.000 0.188 6 E C -0.586 175.973 176.600 -0.068 0.000 1.061 6 E CA -0.354 56.057 56.400 0.017 0.000 0.933 6 E CB 0.017 29.709 29.700 -0.014 0.000 1.091 6 E HN 0.227 nan 8.360 nan 0.000 0.458 7 F N 0.371 120.368 119.950 0.078 0.000 2.458 7 F HA 0.396 4.924 4.527 0.003 0.000 0.330 7 F C 0.398 176.229 175.800 0.052 0.000 1.082 7 F CA -0.981 57.067 58.000 0.079 0.000 0.995 7 F CB 1.123 40.148 39.000 0.042 0.000 1.170 7 F HN -0.168 nan 8.300 nan 0.000 0.478 8 I N 3.209 123.922 120.570 0.238 0.000 2.352 8 I HA 0.193 4.365 4.170 0.003 0.000 0.290 8 I C -0.178 176.026 176.117 0.144 0.000 1.036 8 I CA -0.172 61.211 61.300 0.138 0.000 1.336 8 I CB 0.808 38.863 38.000 0.092 0.000 1.407 8 I HN 0.503 nan 8.210 nan 0.000 0.497 9 K N 4.887 125.346 120.400 0.099 0.000 2.139 9 K HA 0.447 4.769 4.320 0.003 0.000 0.243 9 K C -0.453 176.175 176.600 0.046 0.000 0.983 9 K CA -0.790 55.539 56.287 0.069 0.000 0.890 9 K CB 1.159 33.692 32.500 0.055 0.000 1.090 9 K HN 0.475 nan 8.250 nan 0.000 0.445 10 N N 0.978 119.697 118.700 0.033 0.000 2.264 10 N HA 0.248 4.990 4.740 0.003 0.000 0.288 10 N C -2.266 173.254 175.510 0.016 0.000 1.094 10 N CA -1.751 51.313 53.050 0.024 0.000 0.817 10 N CB 1.806 40.307 38.487 0.024 0.000 1.604 10 N HN 0.240 nan 8.380 nan 0.000 0.473 11 P HA -0.131 nan 4.420 nan 0.000 0.214 11 P C 0.959 178.263 177.300 0.007 0.000 1.163 11 P CA 1.589 64.695 63.100 0.009 0.000 0.889 11 P CB 0.031 31.737 31.700 0.009 0.000 0.790 12 S N -1.423 114.281 115.700 0.007 0.000 2.603 12 S HA 0.112 4.583 4.470 0.003 0.000 0.220 12 S C 0.802 175.404 174.600 0.004 0.000 0.967 12 S CA -0.233 57.970 58.200 0.006 0.000 0.920 12 S CB -0.717 62.487 63.200 0.007 0.000 0.773 12 S HN -0.066 nan 8.310 nan 0.000 0.529 13 V N 4.573 124.490 119.914 0.004 0.000 2.357 13 V HA 0.446 4.568 4.120 0.003 0.000 0.284 13 V C -2.139 173.950 176.094 -0.007 0.000 1.018 13 V CA -2.086 60.215 62.300 0.001 0.000 0.841 13 V CB 1.439 33.266 31.823 0.006 0.000 0.991 13 V HN 0.258 nan 8.190 nan 0.000 0.437 14 P HA 0.568 nan 4.420 nan 0.000 0.274 14 P C 0.189 177.462 177.300 -0.045 0.000 1.237 14 P CA 0.511 63.597 63.100 -0.025 0.000 0.793 14 P CB 1.509 33.196 31.700 -0.022 0.000 0.977 15 G N 1.025 109.789 108.800 -0.060 0.000 2.434 15 G HA2 0.010 3.972 3.960 0.003 0.000 0.671 15 G HA3 0.010 3.972 3.960 0.003 0.000 0.671 15 G C -3.233 171.593 174.900 -0.122 0.000 1.280 15 G CA -0.855 44.180 45.100 -0.108 0.000 0.975 15 G HN 0.541 nan 8.290 nan 0.000 0.510 16 P HA 0.448 nan 4.420 nan 0.000 0.274 16 P C 0.364 177.514 177.300 -0.250 0.000 1.237 16 P CA -0.109 62.763 63.100 -0.380 0.000 0.793 16 P CB 0.329 31.520 31.700 -0.849 0.000 0.977 17 T N 1.012 115.427 114.554 -0.231 0.000 2.934 17 T HA 0.294 4.646 4.350 0.003 0.000 0.306 17 T C 0.853 175.474 174.700 -0.131 0.000 1.042 17 T CA 0.011 62.026 62.100 -0.141 0.000 1.145 17 T CB 0.073 68.871 68.868 -0.118 0.000 0.982 17 T HN 0.564 nan 8.240 nan 0.000 0.544 21 V N 1.345 121.244 119.914 -0.025 0.000 2.346 21 V HA -0.113 4.008 4.120 0.003 0.000 0.244 21 V C 2.051 178.123 176.094 -0.037 0.000 1.037 21 V CA 1.942 64.223 62.300 -0.030 0.000 1.029 21 V CB -0.361 31.443 31.823 -0.032 0.000 0.663 21 V HN 0.158 nan 8.190 nan 0.000 0.454 22 R N -0.846 119.631 120.500 -0.038 0.000 2.127 22 R HA -0.207 4.135 4.340 0.003 0.000 0.238 22 R C 2.379 178.661 176.300 -0.030 0.000 1.134 22 R CA 1.672 57.750 56.100 -0.036 0.000 0.975 22 R CB -0.905 29.376 30.300 -0.033 0.000 0.865 22 R HN 0.529 nan 8.270 nan 0.000 0.447 23 C N 0.604 119.889 119.300 -0.026 0.000 2.432 23 C HA -0.070 4.392 4.460 0.003 0.000 0.277 23 C C 2.524 177.488 174.990 -0.042 0.000 1.249 23 C CA 0.522 59.523 59.018 -0.027 0.000 1.725 23 C CB -0.891 26.837 27.740 -0.021 0.000 2.028 23 C HN 0.436 nan 8.230 nan 0.000 0.477 24 L N 0.958 122.151 121.223 -0.049 0.000 2.093 24 L HA 0.171 4.513 4.340 0.003 0.000 0.208 24 L C 1.264 178.076 176.870 -0.096 0.000 1.085 24 L CA 1.431 56.227 54.840 -0.074 0.000 0.755 24 L CB -0.778 41.239 42.059 -0.070 0.000 0.904 24 L HN 0.302 nan 8.230 nan 0.000 0.435 28 L N 2.116 123.244 121.223 -0.158 0.000 2.109 28 L HA 0.161 4.503 4.340 0.003 0.000 0.207 28 L C 2.932 179.728 176.870 -0.124 0.000 1.086 28 L CA 1.752 56.462 54.840 -0.218 0.000 0.760 28 L CB -0.486 41.353 42.059 -0.365 0.000 0.910 28 L HN 0.560 nan 8.230 nan 0.000 0.437 29 A N -0.421 122.346 122.820 -0.087 0.000 1.969 29 A HA -0.159 4.162 4.320 0.003 0.000 0.218 29 A C 0.928 178.491 177.584 -0.035 0.000 1.169 29 A CA 0.602 52.608 52.037 -0.050 0.000 0.635 29 A CB -0.250 18.727 19.000 -0.038 0.000 0.810 29 A HN 0.530 nan 8.150 nan 0.000 0.445 30 E N -1.176 119.000 120.200 -0.039 0.000 2.230 30 E HA -0.144 4.208 4.350 0.003 0.000 0.206 30 E C -2.315 174.276 176.600 -0.015 0.000 1.309 30 E CA 0.216 56.600 56.400 -0.026 0.000 0.697 30 E CB -1.813 27.875 29.700 -0.021 0.000 1.146 30 E HN 0.481 nan 8.360 nan 0.000 0.363 31 P HA 0.091 nan 4.420 nan 0.000 0.262 31 P C 0.331 177.628 177.300 -0.004 0.000 1.199 31 P CA 0.356 63.452 63.100 -0.007 0.000 0.763 31 P CB 0.955 32.650 31.700 -0.009 0.000 0.790 32 G N 2.356 111.157 108.800 0.001 0.000 2.410 32 G HA2 0.184 4.146 3.960 0.003 0.000 0.330 32 G HA3 0.184 4.146 3.960 0.003 0.000 0.330 32 G C 0.521 175.423 174.900 0.003 0.000 1.142 32 G CA -0.701 44.401 45.100 0.002 0.000 0.902 32 G HN 0.297 nan 8.290 nan 0.000 0.491 33 K N 0.367 120.769 120.400 0.002 0.000 2.442 33 K HA -0.049 4.273 4.320 0.003 0.000 0.198 33 K C 0.812 177.415 176.600 0.005 0.000 1.044 33 K CA 0.673 56.961 56.287 0.002 0.000 0.948 33 K CB 0.189 32.689 32.500 0.000 0.000 0.762 33 K HN 0.358 nan 8.250 nan 0.000 0.472 34 N N 0.978 119.684 118.700 0.009 0.000 2.204 34 N HA 0.026 4.767 4.740 0.003 0.000 0.219 34 N C -0.701 174.821 175.510 0.020 0.000 1.151 34 N CA 0.166 53.224 53.050 0.013 0.000 0.867 34 N CB 0.630 39.125 38.487 0.013 0.000 1.043 34 N HN 0.075 nan 8.380 nan 0.000 0.516 35 D N 0.698 121.110 120.400 0.020 0.000 2.264 35 D HA 0.208 4.850 4.640 0.003 0.000 0.249 35 D C 0.145 176.469 176.300 0.041 0.000 1.070 35 D CA -0.105 53.912 54.000 0.028 0.000 0.912 35 D CB 2.342 43.155 40.800 0.021 0.000 1.193 35 D HN -0.238 nan 8.370 nan 0.000 0.427 36 V N 1.258 121.209 119.914 0.062 0.000 2.398 36 V HA 0.686 4.808 4.120 0.003 0.000 0.286 36 V C 0.231 176.389 176.094 0.106 0.000 1.026 36 V CA -0.677 61.688 62.300 0.107 0.000 0.868 36 V CB 1.186 33.097 31.823 0.146 0.000 0.982 36 V HN 0.674 nan 8.190 nan 0.000 0.443 37 A N 4.202 127.096 122.820 0.123 0.000 2.380 37 A HA 0.907 5.228 4.320 0.003 0.000 0.315 37 A C -1.024 176.655 177.584 0.159 0.000 1.101 37 A CA -0.709 51.388 52.037 0.101 0.000 0.771 37 A CB 2.156 21.188 19.000 0.052 0.000 1.287 37 A HN 0.879 nan 8.150 nan 0.000 0.436 38 V N 1.093 121.073 119.914 0.111 0.000 2.656 38 V HA 0.643 4.765 4.120 0.003 0.000 0.307 38 V C -1.657 174.476 176.094 0.065 0.000 1.051 38 V CA -0.484 61.888 62.300 0.119 0.000 0.893 38 V CB 1.922 33.792 31.823 0.077 0.000 0.999 38 V HN 0.949 nan 8.190 nan 0.000 0.426 39 D N 4.801 125.240 120.400 0.065 0.000 2.446 39 D HA 0.369 5.011 4.640 0.003 0.000 0.251 39 D C -0.698 175.622 176.300 0.033 0.000 1.137 39 D CA -0.118 53.903 54.000 0.036 0.000 0.890 39 D CB 1.546 42.363 40.800 0.029 0.000 1.071 39 D HN 0.345 nan 8.370 nan 0.000 0.528 40 V N 3.027 122.954 119.914 0.021 0.000 2.408 40 V HA 0.581 4.703 4.120 0.003 0.000 0.267 40 V C 1.289 177.389 176.094 0.010 0.000 1.047 40 V CA 0.046 62.357 62.300 0.017 0.000 0.937 40 V CB 0.792 32.621 31.823 0.010 0.000 0.999 40 V HN 0.849 nan 8.190 nan 0.000 0.472 41 G N 3.682 112.488 108.800 0.011 0.000 2.401 41 G HA2 -0.218 3.743 3.960 0.003 0.000 0.283 41 G HA3 -0.218 3.743 3.960 0.003 0.000 0.283 41 G C 0.619 175.519 174.900 0.000 0.000 1.117 41 G CA 0.017 45.120 45.100 0.005 0.000 1.051 41 G HN 1.391 nan 8.290 nan 0.000 0.510 42 C N -0.360 118.944 119.300 0.007 0.000 2.437 42 C HA 0.443 4.904 4.460 0.003 0.000 0.283 42 C C 2.818 177.802 174.990 -0.010 0.000 1.424 42 C CA 0.693 59.713 59.018 0.003 0.000 1.782 42 C CB -1.324 26.426 27.740 0.017 0.000 1.833 42 C HN 2.494 nan 8.230 nan 0.000 0.532 43 G N 1.450 110.244 108.800 -0.009 0.000 2.685 43 G HA2 -0.389 3.573 3.960 0.003 0.000 0.329 43 G HA3 -0.389 3.573 3.960 0.003 0.000 0.329 43 G C 0.896 175.788 174.900 -0.013 0.000 1.271 43 G CA 1.512 46.602 45.100 -0.017 0.000 1.003 43 G HN 0.553 nan 8.290 nan 0.000 0.549 44 T N 1.584 116.113 114.554 -0.041 0.000 3.072 44 T HA 0.341 4.692 4.350 0.003 0.000 0.266 44 T C 2.072 176.787 174.700 0.025 0.000 1.127 44 T CA 2.096 64.183 62.100 -0.021 0.000 1.107 44 T CB -0.360 68.451 68.868 -0.094 0.000 0.910 44 T HN 2.403 nan 8.240 nan 0.000 0.513 45 G N 0.303 109.098 108.800 -0.008 0.000 2.148 45 G HA2 -0.176 3.786 3.960 0.003 0.000 0.203 45 G HA3 -0.176 3.786 3.960 0.003 0.000 0.203 45 G C 1.028 175.964 174.900 0.061 0.000 0.993 45 G CA 0.175 45.310 45.100 0.058 0.000 0.661 45 G HN 0.604 nan 8.290 nan 0.000 0.518 46 G N 0.344 109.052 108.800 -0.154 0.000 2.514 46 G HA2 -0.083 3.878 3.960 0.003 0.000 0.217 46 G HA3 -0.083 3.878 3.960 0.003 0.000 0.217 46 G C 1.807 176.693 174.900 -0.022 0.000 1.198 46 G CA 2.368 47.334 45.100 -0.223 0.000 0.780 46 G HN 1.022 nan 8.290 nan 0.000 0.565 47 V N 0.836 120.725 119.914 -0.042 0.000 2.427 47 V HA -0.153 3.968 4.120 0.003 0.000 0.248 47 V C 3.148 179.248 176.094 0.011 0.000 1.051 47 V CA 2.261 64.552 62.300 -0.015 0.000 1.048 47 V CB -0.925 30.884 31.823 -0.023 0.000 0.666 47 V HN 0.400 nan 8.190 nan 0.000 0.456 48 T N 0.543 115.110 114.554 0.021 0.000 2.720 48 T HA -0.139 4.212 4.350 0.003 0.000 0.268 48 T C 1.955 176.676 174.700 0.035 0.000 1.037 48 T CA 1.249 63.366 62.100 0.028 0.000 1.144 48 T CB -0.254 68.635 68.868 0.034 0.000 0.864 48 T HN 0.137 nan 8.240 nan 0.000 0.444 49 L N 1.266 122.530 121.223 0.067 0.000 2.012 49 L HA -0.096 4.246 4.340 0.003 0.000 0.210 49 L C 2.697 179.579 176.870 0.020 0.000 1.073 49 L CA 1.852 56.725 54.840 0.054 0.000 0.748 49 L CB -1.040 41.077 42.059 0.097 0.000 0.891 49 L HN 0.305 nan 8.230 nan 0.000 0.431 50 E N -0.123 120.093 120.200 0.028 0.000 2.077 50 E HA -0.188 4.163 4.350 0.003 0.000 0.193 50 E C 2.377 178.976 176.600 -0.001 0.000 0.989 50 E CA 0.882 57.287 56.400 0.008 0.000 0.800 50 E CB -0.355 29.351 29.700 0.010 0.000 0.746 50 E HN 0.456 nan 8.360 nan 0.000 0.452 51 L N 0.622 121.846 121.223 0.002 0.000 2.056 51 L HA -0.123 4.219 4.340 0.003 0.000 0.207 51 L C 2.584 179.450 176.870 -0.006 0.000 1.078 51 L CA 0.990 55.829 54.840 -0.002 0.000 0.749 51 L CB -0.599 41.461 42.059 0.002 0.000 0.901 51 L HN 0.060 nan 8.230 nan 0.000 0.433 52 A N 0.507 123.323 122.820 -0.006 0.000 1.884 52 A HA -0.247 4.075 4.320 0.003 0.000 0.219 52 A C 2.158 179.734 177.584 -0.013 0.000 1.197 52 A CA 2.104 54.133 52.037 -0.013 0.000 0.637 52 A CB -1.463 17.532 19.000 -0.007 0.000 0.827 52 A HN 0.469 nan 8.150 nan 0.000 0.450 53 G N -2.031 106.763 108.800 -0.010 0.000 3.061 53 G HA2 0.186 4.148 3.960 0.003 0.000 0.208 53 G HA3 0.186 4.148 3.960 0.003 0.000 0.208 53 G C 1.225 176.119 174.900 -0.010 0.000 1.175 53 G CA 0.507 45.601 45.100 -0.010 0.000 0.812 53 G HN 0.587 nan 8.290 nan 0.000 0.523 54 R N -1.373 119.122 120.500 -0.009 0.000 2.612 54 R HA 0.201 4.542 4.340 0.003 0.000 0.260 54 R C 0.330 176.626 176.300 -0.006 0.000 0.943 54 R CA 0.176 56.271 56.100 -0.008 0.000 1.036 54 R CB 0.972 31.267 30.300 -0.009 0.000 1.520 54 R HN 0.297 nan 8.270 nan 0.000 0.563 55 V N -1.807 118.104 119.914 -0.006 0.000 3.166 55 V HA 0.439 4.560 4.120 0.003 0.000 0.317 55 V C 0.975 177.065 176.094 -0.007 0.000 1.136 55 V CA -0.927 61.372 62.300 -0.002 0.000 1.035 55 V CB 2.129 33.954 31.823 0.004 0.000 1.110 55 V HN -0.027 nan 8.190 nan 0.000 0.450 56 R N -0.018 120.482 120.500 -0.001 0.000 2.057 56 R HA 0.168 4.510 4.340 0.003 0.000 0.229 56 R C 0.913 177.198 176.300 -0.026 0.000 1.136 56 R CA 1.082 57.178 56.100 -0.005 0.000 0.952 56 R CB 0.122 30.428 30.300 0.009 0.000 0.848 56 R HN 0.779 nan 8.270 nan 0.000 0.430 57 R N -0.600 119.883 120.500 -0.027 0.000 2.673 57 R HA 0.417 4.758 4.340 0.003 0.000 0.281 57 R C -1.958 174.273 176.300 -0.115 0.000 0.991 57 R CA -0.635 55.400 56.100 -0.108 0.000 0.896 57 R CB 2.382 32.617 30.300 -0.108 0.000 1.201 57 R HN -0.005 nan 8.270 nan 0.000 0.457 58 V N 4.558 124.338 119.914 -0.224 0.000 2.531 58 V HA 0.479 4.600 4.120 0.003 0.000 0.301 58 V C -1.259 174.670 176.094 -0.275 0.000 1.034 58 V CA -0.747 61.474 62.300 -0.132 0.000 0.865 58 V CB 1.710 33.495 31.823 -0.063 0.000 0.995 58 V HN 0.660 nan 8.190 nan 0.000 0.424 59 Y N 2.681 122.986 120.300 0.007 0.000 2.334 59 Y HA 0.721 5.273 4.550 0.002 0.000 0.336 59 Y C 0.463 176.368 175.900 0.007 0.000 0.960 59 Y CA -0.503 57.602 58.100 0.008 0.000 1.164 59 Y CB 1.878 40.342 38.460 0.007 0.000 1.155 59 Y HN 0.718 nan 8.280 nan 0.000 0.478 60 A N 5.637 128.521 122.820 0.106 0.000 2.271 60 A HA 0.805 5.127 4.320 0.003 0.000 0.317 60 A C -0.724 176.903 177.584 0.072 0.000 1.245 60 A CA -0.557 51.523 52.037 0.071 0.000 0.857 60 A CB 0.193 19.216 19.000 0.038 0.000 1.175 60 A HN 0.780 nan 8.150 nan 0.000 0.512 61 I N 1.774 122.380 120.570 0.061 0.000 2.530 61 I HA 0.551 4.723 4.170 0.003 0.000 0.297 61 I C -0.803 175.332 176.117 0.031 0.000 1.011 61 I CA -0.537 60.791 61.300 0.047 0.000 1.107 61 I CB 2.225 40.252 38.000 0.044 0.000 1.285 61 I HN 0.575 nan 8.210 nan 0.000 0.436 62 D N 3.074 123.490 120.400 0.026 0.000 2.787 62 D HA 0.219 4.861 4.640 0.003 0.000 0.215 62 D C 0.118 176.428 176.300 0.017 0.000 1.246 62 D CA -0.522 53.489 54.000 0.019 0.000 0.798 62 D CB 1.945 42.755 40.800 0.017 0.000 1.649 62 D HN 0.460 nan 8.370 nan 0.000 0.507 63 R N 0.909 121.417 120.500 0.013 0.000 2.073 63 R HA -0.016 4.326 4.340 0.003 0.000 0.229 63 R C 0.988 177.295 176.300 0.012 0.000 1.120 63 R CA 0.323 56.430 56.100 0.012 0.000 0.967 63 R CB -0.205 30.101 30.300 0.010 0.000 0.862 63 R HN 0.210 nan 8.270 nan 0.000 0.436 64 N N 1.898 120.604 118.700 0.011 0.000 2.434 64 N HA -0.007 4.734 4.740 0.003 0.000 0.268 64 N C -1.991 173.527 175.510 0.013 0.000 1.256 64 N CA -1.607 51.449 53.050 0.011 0.000 0.914 64 N CB 1.207 39.699 38.487 0.009 0.000 1.088 64 N HN -0.140 nan 8.380 nan 0.000 0.478 65 P HA -0.086 nan 4.420 nan 0.000 0.218 65 P C 0.754 178.064 177.300 0.016 0.000 1.149 65 P CA 1.018 64.127 63.100 0.014 0.000 0.817 65 P CB 0.340 32.048 31.700 0.013 0.000 0.785 66 E N -0.124 120.085 120.200 0.014 0.000 2.110 66 E HA -0.161 4.191 4.350 0.003 0.000 0.193 66 E C 2.012 178.623 176.600 0.019 0.000 0.988 66 E CA 1.479 57.889 56.400 0.016 0.000 0.804 66 E CB -0.731 28.977 29.700 0.014 0.000 0.745 66 E HN 0.219 nan 8.360 nan 0.000 0.458 67 A N 1.643 124.473 122.820 0.017 0.000 1.873 67 A HA -0.128 4.194 4.320 0.003 0.000 0.215 67 A C 2.216 179.815 177.584 0.025 0.000 1.186 67 A CA 0.816 52.865 52.037 0.019 0.000 0.616 67 A CB -0.352 18.656 19.000 0.013 0.000 0.823 67 A HN 0.087 nan 8.150 nan 0.000 0.442 68 I N -0.035 120.549 120.570 0.023 0.000 2.208 68 I HA -0.182 3.989 4.170 0.003 0.000 0.245 68 I C 2.741 178.875 176.117 0.028 0.000 1.097 68 I CA 1.867 63.183 61.300 0.026 0.000 1.363 68 I CB -1.324 36.690 38.000 0.024 0.000 1.051 68 I HN 0.388 nan 8.210 nan 0.000 0.413 69 S N 0.262 115.977 115.700 0.026 0.000 2.348 69 S HA -0.183 4.289 4.470 0.003 0.000 0.221 69 S C 2.084 176.705 174.600 0.034 0.000 1.033 69 S CA 2.356 60.572 58.200 0.026 0.000 1.010 69 S CB -0.217 62.996 63.200 0.022 0.000 0.891 69 S HN 0.500 nan 8.310 nan 0.000 0.442 70 T N 1.159 115.737 114.554 0.040 0.000 2.746 70 T HA -0.077 4.274 4.350 0.003 0.000 0.267 70 T C 1.938 176.684 174.700 0.078 0.000 1.039 70 T CA 1.837 63.971 62.100 0.057 0.000 1.142 70 T CB -0.933 67.969 68.868 0.056 0.000 0.866 70 T HN 0.478 nan 8.240 nan 0.000 0.444 71 T N 1.387 115.982 114.554 0.068 0.000 2.746 71 T HA -0.050 4.302 4.350 0.003 0.000 0.267 71 T C 1.115 175.858 174.700 0.072 0.000 1.039 71 T CA 0.992 63.140 62.100 0.080 0.000 1.142 71 T CB -0.228 68.674 68.868 0.056 0.000 0.866 71 T HN 0.508 nan 8.240 nan 0.000 0.444 75 L N 2.131 123.418 121.223 0.107 0.000 2.017 75 L HA -0.093 4.248 4.340 0.003 0.000 0.208 75 L C 2.340 179.241 176.870 0.053 0.000 1.073 75 L CA 1.631 56.520 54.840 0.082 0.000 0.745 75 L CB -0.269 41.820 42.059 0.050 0.000 0.894 75 L HN 0.187 nan 8.230 nan 0.000 0.432 76 Q N -0.504 119.308 119.800 0.020 0.000 2.050 76 Q HA -0.182 4.160 4.340 0.003 0.000 0.202 76 Q C 2.218 178.182 176.000 -0.061 0.000 0.980 76 Q CA 1.158 56.953 55.803 -0.014 0.000 0.840 76 Q CB -0.118 28.608 28.738 -0.019 0.000 0.898 76 Q HN 0.341 nan 8.270 nan 0.000 0.424 77 R N 0.244 120.672 120.500 -0.120 0.000 2.249 77 R HA -0.098 4.244 4.340 0.003 0.000 0.230 77 R C 1.042 177.063 176.300 -0.465 0.000 1.121 77 R CA 1.156 57.078 56.100 -0.296 0.000 0.997 77 R CB -0.443 29.616 30.300 -0.403 0.000 0.867 77 R HN 0.505 nan 8.270 nan 0.000 0.465 78 H N -1.197 117.829 119.070 -0.074 0.000 2.674 78 H HA 0.216 4.774 4.556 0.003 0.000 0.274 78 H C 0.668 175.966 175.328 -0.051 0.000 1.121 78 H CA 0.375 56.377 56.048 -0.076 0.000 1.132 78 H CB 0.750 30.449 29.762 -0.105 0.000 1.606 78 H HN 0.315 nan 8.280 nan 0.000 0.558 79 G N 1.768 110.580 108.800 0.020 0.000 2.273 79 G HA2 -0.271 3.691 3.960 0.003 0.000 0.280 79 G HA3 -0.271 3.691 3.960 0.003 0.000 0.280 79 G C -0.042 174.869 174.900 0.018 0.000 1.047 79 G CA 0.475 45.581 45.100 0.009 0.000 0.869 79 G HN 0.266 nan 8.290 nan 0.000 0.502 80 L N -2.121 119.119 121.223 0.029 0.000 2.235 80 L HA 0.871 5.213 4.340 0.003 0.000 0.260 80 L C 1.548 178.424 176.870 0.010 0.000 1.025 80 L CA -0.329 54.522 54.840 0.018 0.000 0.836 80 L CB 1.846 43.920 42.059 0.026 0.000 1.395 80 L HN 0.870 nan 8.230 nan 0.000 0.443 81 G N -0.990 107.808 108.800 -0.003 0.000 2.211 81 G HA2 -0.200 3.761 3.960 0.003 0.000 0.201 81 G HA3 -0.200 3.761 3.960 0.003 0.000 0.201 81 G C 0.439 175.324 174.900 -0.025 0.000 0.997 81 G CA 0.149 45.243 45.100 -0.011 0.000 0.652 81 G HN 0.669 nan 8.290 nan 0.000 0.500 82 D N 1.094 121.479 120.400 -0.024 0.000 2.149 82 D HA -0.075 4.567 4.640 0.003 0.000 0.201 82 D C 1.726 177.998 176.300 -0.046 0.000 0.972 82 D CA 1.369 55.352 54.000 -0.029 0.000 0.835 82 D CB -0.083 40.705 40.800 -0.021 0.000 0.966 82 D HN 0.617 nan 8.370 nan 0.000 0.476 83 N N 0.665 119.332 118.700 -0.055 0.000 2.279 83 N HA 0.024 4.766 4.740 0.003 0.000 0.226 83 N C -0.591 174.839 175.510 -0.133 0.000 1.126 83 N CA -0.090 52.909 53.050 -0.085 0.000 0.846 83 N CB 0.549 38.996 38.487 -0.066 0.000 1.050 83 N HN -0.105 nan 8.380 nan 0.000 0.502 84 V N 0.669 120.512 119.914 -0.117 0.000 2.448 84 V HA 0.363 4.484 4.120 0.003 0.000 0.295 84 V C -0.189 175.817 176.094 -0.147 0.000 1.025 84 V CA -0.585 61.632 62.300 -0.138 0.000 0.859 84 V CB 1.644 33.428 31.823 -0.066 0.000 0.988 84 V HN 0.114 nan 8.190 nan 0.000 0.431 85 T N 6.810 121.226 114.554 -0.229 0.000 2.753 85 T HA 0.552 4.904 4.350 0.003 0.000 0.297 85 T C 0.125 174.814 174.700 -0.018 0.000 0.981 85 T CA -0.184 61.837 62.100 -0.133 0.000 0.956 85 T CB 0.332 69.091 68.868 -0.182 0.000 0.936 85 T HN 0.318 nan 8.240 nan 0.000 0.463 89 G N 2.200 111.011 108.800 0.018 0.000 2.479 89 G HA2 -0.051 3.911 3.960 0.003 0.000 0.686 89 G HA3 -0.051 3.911 3.960 0.003 0.000 0.686 89 G C -1.168 173.740 174.900 0.014 0.000 1.295 89 G CA -0.374 44.735 45.100 0.015 0.000 0.922 89 G HN 0.674 nan 8.290 nan 0.000 0.582 90 D N 0.570 120.977 120.400 0.011 0.000 2.472 90 D HA 0.498 5.140 4.640 0.003 0.000 0.248 90 D C 1.632 177.937 176.300 0.009 0.000 1.174 90 D CA 1.393 55.398 54.000 0.009 0.000 0.883 90 D CB 1.027 41.831 40.800 0.007 0.000 1.149 90 D HN 1.147 nan 8.370 nan 0.000 0.488 91 A N 5.672 128.497 122.820 0.009 0.000 1.896 91 A HA -0.182 4.140 4.320 0.003 0.000 0.220 91 A C -0.362 177.224 177.584 0.003 0.000 1.206 91 A CA 1.538 53.580 52.037 0.008 0.000 0.647 91 A CB -1.611 17.394 19.000 0.008 0.000 0.828 91 A HN 0.644 nan 8.150 nan 0.000 0.455 92 P HA -0.154 nan 4.420 nan 0.000 0.215 92 P C 1.197 178.495 177.300 -0.003 0.000 1.153 92 P CA 1.616 64.716 63.100 0.000 0.000 0.853 92 P CB -0.097 31.605 31.700 0.002 0.000 0.788 93 E N -0.401 119.798 120.200 -0.001 0.000 2.028 93 E HA -0.139 4.213 4.350 0.003 0.000 0.191 93 E C 2.154 178.750 176.600 -0.006 0.000 0.988 93 E CA 1.224 57.622 56.400 -0.003 0.000 0.799 93 E CB -0.699 29.001 29.700 0.001 0.000 0.755 93 E HN 0.129 nan 8.360 nan 0.000 0.447 94 A N 1.490 124.308 122.820 -0.002 0.000 1.908 94 A HA -0.173 4.148 4.320 0.003 0.000 0.218 94 A C 2.230 179.799 177.584 -0.026 0.000 1.181 94 A CA 1.165 53.200 52.037 -0.004 0.000 0.627 94 A CB -0.743 18.264 19.000 0.011 0.000 0.818 94 A HN 0.141 nan 8.150 nan 0.000 0.445 95 L N -0.896 120.311 121.223 -0.026 0.000 2.191 95 L HA -0.229 4.112 4.340 0.003 0.000 0.212 95 L C 2.439 179.274 176.870 -0.058 0.000 1.103 95 L CA 0.848 55.660 54.840 -0.046 0.000 0.769 95 L CB -0.499 41.543 42.059 -0.028 0.000 0.908 95 L HN 0.498 nan 8.230 nan 0.000 0.438 96 C N -0.162 119.114 119.300 -0.040 0.000 2.448 96 C HA -0.095 4.367 4.460 0.003 0.000 0.280 96 C C 2.249 177.210 174.990 -0.049 0.000 1.398 96 C CA 0.537 59.532 59.018 -0.037 0.000 1.774 96 C CB -0.761 26.966 27.740 -0.022 0.000 1.888 96 C HN 0.420 nan 8.230 nan 0.000 0.519 97 K N 0.102 120.468 120.400 -0.056 0.000 2.417 97 K HA 0.302 4.624 4.320 0.003 0.000 0.196 97 K C 0.103 176.634 176.600 -0.116 0.000 1.023 97 K CA 0.344 56.595 56.287 -0.060 0.000 1.122 97 K CB 0.239 32.720 32.500 -0.032 0.000 0.850 97 K HN 0.485 nan 8.250 nan 0.000 0.521 98 I N 1.479 121.938 120.570 -0.186 0.000 2.607 98 I HA 0.257 4.429 4.170 0.003 0.000 0.305 98 I C -2.189 173.760 176.117 -0.280 0.000 0.995 98 I CA -2.828 58.246 61.300 -0.378 0.000 1.148 98 I CB 1.517 39.218 38.000 -0.499 0.000 1.323 98 I HN -0.197 nan 8.210 nan 0.000 0.461 99 P HA 0.083 nan 4.420 nan 0.000 0.278 99 P C -1.221 176.009 177.300 -0.116 0.000 1.279 99 P CA -0.363 62.652 63.100 -0.142 0.000 0.785 99 P CB 0.365 32.022 31.700 -0.071 0.000 1.134 100 D N -0.329 120.042 120.400 -0.049 0.000 2.362 100 D HA 0.213 4.854 4.640 0.003 0.000 0.242 100 D C 0.185 176.479 176.300 -0.011 0.000 1.132 100 D CA 0.289 54.274 54.000 -0.026 0.000 0.907 100 D CB 0.038 40.836 40.800 -0.004 0.000 1.195 100 D HN 0.213 nan 8.370 nan 0.000 0.429 101 I N -2.149 118.421 120.570 0.000 0.000 2.693 101 I HA 0.413 4.584 4.170 0.003 0.000 0.303 101 I C -0.038 176.097 176.117 0.030 0.000 1.025 101 I CA -0.751 60.562 61.300 0.022 0.000 1.086 101 I CB 2.316 40.325 38.000 0.016 0.000 1.268 101 I HN 0.075 nan 8.210 nan 0.000 0.440 102 D N 3.742 124.164 120.400 0.037 0.000 2.324 102 D HA 0.316 4.957 4.640 0.003 0.000 0.212 102 D C 0.345 176.658 176.300 0.021 0.000 0.984 102 D CA 1.258 55.277 54.000 0.030 0.000 0.885 102 D CB 1.197 42.015 40.800 0.031 0.000 0.996 102 D HN 0.432 nan 8.370 nan 0.000 0.505 103 I N 0.599 121.182 120.570 0.022 0.000 2.569 103 I HA 0.433 4.605 4.170 0.003 0.000 0.290 103 I C -1.032 175.092 176.117 0.011 0.000 1.088 103 I CA -0.831 60.474 61.300 0.009 0.000 1.047 103 I CB 2.496 40.502 38.000 0.010 0.000 1.237 103 I HN -0.223 nan 8.210 nan 0.000 0.421 104 A N 5.978 128.793 122.820 -0.007 0.000 2.353 104 A HA 0.819 5.141 4.320 0.003 0.000 0.299 104 A C -1.158 176.416 177.584 -0.017 0.000 1.089 104 A CA -0.523 51.510 52.037 -0.007 0.000 0.736 104 A CB 1.457 20.446 19.000 -0.018 0.000 1.195 104 A HN 0.402 nan 8.150 nan 0.000 0.447 105 V N 3.123 123.033 119.914 -0.006 0.000 2.409 105 V HA 0.433 4.555 4.120 0.003 0.000 0.291 105 V C -0.450 175.640 176.094 -0.007 0.000 1.020 105 V CA -0.498 61.796 62.300 -0.010 0.000 0.848 105 V CB 1.633 33.450 31.823 -0.009 0.000 0.990 105 V HN 0.634 nan 8.190 nan 0.000 0.430 106 V N 5.036 124.943 119.914 -0.011 0.000 2.313 106 V HA 0.561 4.683 4.120 0.003 0.000 0.278 106 V C 0.882 176.972 176.094 -0.008 0.000 1.017 106 V CA 0.316 62.611 62.300 -0.008 0.000 0.823 106 V CB 0.811 32.627 31.823 -0.012 0.000 1.010 106 V HN 0.933 nan 8.190 nan 0.000 0.443 107 G N 3.687 112.483 108.800 -0.007 0.000 2.672 107 G HA2 0.259 4.221 3.960 0.003 0.000 0.200 107 G HA3 0.259 4.221 3.960 0.003 0.000 0.200 107 G C 0.941 175.837 174.900 -0.007 0.000 1.819 107 G CA 0.267 45.361 45.100 -0.011 0.000 0.902 107 G HN 0.891 nan 8.290 nan 0.000 0.512 108 G N 0.804 109.600 108.800 -0.006 0.000 2.526 108 G HA2 0.304 4.265 3.960 0.003 0.000 0.293 108 G HA3 0.304 4.265 3.960 0.003 0.000 0.293 108 G C 1.340 176.241 174.900 0.001 0.000 0.882 108 G CA 0.784 45.883 45.100 -0.003 0.000 1.656 108 G HN 0.696 nan 8.290 nan 0.000 0.474 109 S N 2.146 117.848 115.700 0.003 0.000 2.420 109 S HA -0.071 4.401 4.470 0.003 0.000 0.237 109 S C 2.181 176.786 174.600 0.007 0.000 1.023 109 S CA 0.812 59.015 58.200 0.005 0.000 0.991 109 S CB -0.462 62.743 63.200 0.008 0.000 0.792 109 S HN 1.957 nan 8.310 nan 0.000 0.488 110 G N 1.131 109.935 108.800 0.007 0.000 2.341 110 G HA2 0.053 4.014 3.960 0.003 0.000 0.292 110 G HA3 0.053 4.014 3.960 0.003 0.000 0.292 110 G C 1.194 176.100 174.900 0.009 0.000 1.021 110 G CA 0.768 45.872 45.100 0.007 0.000 0.905 110 G HN 1.766 nan 8.290 nan 0.000 0.508 111 G N -0.711 108.096 108.800 0.011 0.000 2.507 111 G HA2 -0.348 3.613 3.960 0.003 0.000 0.240 111 G HA3 -0.348 3.613 3.960 0.003 0.000 0.240 111 G C 0.681 175.590 174.900 0.014 0.000 1.119 111 G CA 1.005 46.113 45.100 0.013 0.000 0.664 111 G HN 1.043 nan 8.290 nan 0.000 0.516 112 E N 0.688 120.895 120.200 0.012 0.000 2.335 112 E HA 0.417 4.769 4.350 0.003 0.000 0.191 112 E C 1.946 178.553 176.600 0.011 0.000 1.077 112 E CA -0.225 56.182 56.400 0.011 0.000 1.010 112 E CB 0.231 29.936 29.700 0.009 0.000 1.141 112 E HN 0.407 nan 8.360 nan 0.000 0.452 113 L N 1.273 122.503 121.223 0.012 0.000 1.997 113 L HA -0.326 4.016 4.340 0.003 0.000 0.216 113 L C 2.394 179.271 176.870 0.010 0.000 1.074 113 L CA 2.070 56.916 54.840 0.010 0.000 0.763 113 L CB -0.383 41.683 42.059 0.011 0.000 0.890 113 L HN 0.252 nan 8.230 nan 0.000 0.434 114 Q N -0.756 119.052 119.800 0.013 0.000 2.112 114 Q HA -0.305 4.037 4.340 0.003 0.000 0.206 114 Q C 2.252 178.261 176.000 0.015 0.000 0.987 114 Q CA 2.339 58.151 55.803 0.014 0.000 0.858 114 Q CB -0.202 28.545 28.738 0.016 0.000 0.905 114 Q HN 0.746 nan 8.270 nan 0.000 0.420 115 E N -0.044 120.164 120.200 0.013 0.000 2.072 115 E HA -0.164 4.188 4.350 0.003 0.000 0.191 115 E C 2.090 178.697 176.600 0.012 0.000 0.985 115 E CA 0.944 57.351 56.400 0.012 0.000 0.801 115 E CB -0.113 29.592 29.700 0.010 0.000 0.750 115 E HN 0.444 nan 8.360 nan 0.000 0.452 116 I N 1.041 121.618 120.570 0.011 0.000 2.208 116 I HA -0.314 3.858 4.170 0.003 0.000 0.245 116 I C 2.380 178.505 176.117 0.013 0.000 1.097 116 I CA 0.994 62.299 61.300 0.009 0.000 1.363 116 I CB -0.190 37.813 38.000 0.006 0.000 1.051 116 I HN 0.239 nan 8.210 nan 0.000 0.413 117 L N -0.126 121.107 121.223 0.017 0.000 2.093 117 L HA -0.171 4.170 4.340 0.003 0.000 0.208 117 L C 2.775 179.679 176.870 0.057 0.000 1.085 117 L CA 1.174 56.032 54.840 0.030 0.000 0.755 117 L CB -0.587 41.489 42.059 0.028 0.000 0.904 117 L HN 0.204 nan 8.230 nan 0.000 0.435 118 R N 0.238 120.764 120.500 0.044 0.000 2.070 118 R HA -0.121 4.220 4.340 0.003 0.000 0.233 118 R C 2.297 178.621 176.300 0.039 0.000 1.137 118 R CA 1.413 57.539 56.100 0.045 0.000 0.945 118 R CB -0.388 29.928 30.300 0.025 0.000 0.845 118 R HN 0.311 nan 8.270 nan 0.000 0.430 119 I N 0.819 121.404 120.570 0.025 0.000 2.127 119 I HA -0.328 3.844 4.170 0.003 0.000 0.241 119 I C 2.384 178.514 176.117 0.022 0.000 1.075 119 I CA 1.537 62.846 61.300 0.015 0.000 1.334 119 I CB -0.364 37.638 38.000 0.004 0.000 1.040 119 I HN 0.160 nan 8.210 nan 0.000 0.405 120 I N 0.584 121.170 120.570 0.027 0.000 2.335 120 I HA -0.323 3.849 4.170 0.003 0.000 0.251 120 I C 2.659 178.818 176.117 0.070 0.000 1.129 120 I CA 1.320 62.637 61.300 0.030 0.000 1.402 120 I CB -0.381 37.628 38.000 0.015 0.000 1.069 120 I HN 0.242 nan 8.210 nan 0.000 0.424 121 K N 0.761 121.229 120.400 0.113 0.000 2.097 121 K HA -0.205 4.117 4.320 0.003 0.000 0.205 121 K C 1.316 177.975 176.600 0.100 0.000 1.050 121 K CA 1.579 57.977 56.287 0.186 0.000 0.938 121 K CB -0.037 32.584 32.500 0.200 0.000 0.718 121 K HN 0.286 nan 8.250 nan 0.000 0.442 122 D N 0.677 121.108 120.400 0.052 0.000 2.348 122 D HA -0.076 4.566 4.640 0.003 0.000 0.216 122 D C 0.890 177.202 176.300 0.019 0.000 0.970 122 D CA 0.950 54.965 54.000 0.025 0.000 0.889 122 D CB 0.246 41.052 40.800 0.010 0.000 0.912 122 D HN 0.331 nan 8.370 nan 0.000 0.524 123 K N -0.093 120.321 120.400 0.023 0.000 2.374 123 K HA 0.135 4.456 4.320 0.003 0.000 0.202 123 K C 0.304 176.918 176.600 0.022 0.000 1.040 123 K CA -0.495 55.797 56.287 0.008 0.000 1.085 123 K CB 1.062 33.553 32.500 -0.014 0.000 0.873 123 K HN -0.042 nan 8.250 nan 0.000 0.539 124 L N 2.829 124.083 121.223 0.051 0.000 2.361 124 L HA 0.084 4.425 4.340 0.003 0.000 0.278 124 L C -0.079 176.825 176.870 0.057 0.000 1.113 124 L CA 0.278 55.157 54.840 0.065 0.000 0.849 124 L CB 0.270 42.402 42.059 0.122 0.000 1.155 124 L HN -0.067 nan 8.230 nan 0.000 0.452 125 K N 5.686 126.111 120.400 0.043 0.000 2.319 125 K HA 0.217 4.538 4.320 0.003 0.000 0.265 125 K C -2.194 174.435 176.600 0.047 0.000 1.000 125 K CA -1.404 54.906 56.287 0.037 0.000 0.943 125 K CB 0.117 32.635 32.500 0.031 0.000 0.950 125 K HN 0.444 nan 8.250 nan 0.000 0.485 126 P HA -0.044 nan 4.420 nan 0.000 0.266 126 P C 0.343 177.671 177.300 0.045 0.000 1.195 126 P CA 0.721 63.847 63.100 0.043 0.000 0.768 126 P CB 0.538 32.255 31.700 0.029 0.000 0.838 127 G N 1.604 110.438 108.800 0.056 0.000 2.184 127 G HA2 -0.183 3.778 3.960 0.003 0.000 0.264 127 G HA3 -0.183 3.778 3.960 0.003 0.000 0.264 127 G C 0.671 175.601 174.900 0.049 0.000 0.975 127 G CA -0.137 44.993 45.100 0.051 0.000 0.642 127 G HN 0.899 nan 8.290 nan 0.000 0.536 128 G N -0.563 108.272 108.800 0.058 0.000 2.636 128 G HA2 0.552 4.513 3.960 0.003 0.000 0.246 128 G HA3 0.552 4.513 3.960 0.003 0.000 0.246 128 G C 0.036 174.949 174.900 0.023 0.000 1.216 128 G CA -0.204 44.920 45.100 0.041 0.000 0.854 128 G HN 0.602 nan 8.290 nan 0.000 0.572 129 R N -0.650 119.845 120.500 -0.008 0.000 2.621 129 R HA 0.544 4.886 4.340 0.003 0.000 0.292 129 R C -0.601 175.653 176.300 -0.077 0.000 0.969 129 R CA -0.554 55.523 56.100 -0.039 0.000 0.887 129 R CB 2.289 32.580 30.300 -0.015 0.000 1.180 129 R HN 0.401 nan 8.270 nan 0.000 0.450 130 I N 3.684 124.169 120.570 -0.141 0.000 2.474 130 I HA 0.492 4.664 4.170 0.003 0.000 0.294 130 I C -0.616 175.457 176.117 -0.074 0.000 1.005 130 I CA -0.807 60.404 61.300 -0.148 0.000 1.113 130 I CB 1.777 39.602 38.000 -0.292 0.000 1.289 130 I HN 0.427 nan 8.210 nan 0.000 0.436 131 I N 6.205 126.753 120.570 -0.038 0.000 2.512 131 I HA 0.359 4.530 4.170 0.003 0.000 0.287 131 I C -0.796 175.318 176.117 -0.005 0.000 1.069 131 I CA -0.661 60.645 61.300 0.009 0.000 1.056 131 I CB 2.191 40.191 38.000 -0.001 0.000 1.229 131 I HN 0.143 nan 8.210 nan 0.000 0.429 132 V N 4.521 124.438 119.914 0.005 0.000 2.459 132 V HA 0.403 4.524 4.120 0.003 0.000 0.295 132 V C 0.175 176.274 176.094 0.009 0.000 1.029 132 V CA -0.463 61.834 62.300 -0.004 0.000 0.874 132 V CB 1.880 33.693 31.823 -0.016 0.000 0.985 132 V HN 0.680 nan 8.190 nan 0.000 0.438 133 T N 4.814 119.369 114.554 0.002 0.000 2.743 133 T HA 0.626 4.978 4.350 0.003 0.000 0.293 133 T C 0.063 174.765 174.700 0.003 0.000 0.945 133 T CA -0.107 61.994 62.100 0.001 0.000 1.030 133 T CB 0.990 69.852 68.868 -0.010 0.000 0.912 133 T HN 0.906 nan 8.240 nan 0.000 0.483 134 A N 3.924 126.750 122.820 0.009 0.000 2.330 134 A HA 0.684 5.005 4.320 0.003 0.000 0.313 134 A C 0.415 178.005 177.584 0.011 0.000 1.124 134 A CA -0.592 51.452 52.037 0.012 0.000 0.774 134 A CB 0.520 19.532 19.000 0.020 0.000 1.198 134 A HN 0.707 nan 8.150 nan 0.000 0.465 135 I N 1.649 122.225 120.570 0.009 0.000 3.445 135 I HA 0.160 4.332 4.170 0.003 0.000 0.288 135 I C 0.554 176.677 176.117 0.011 0.000 1.198 135 I CA 0.817 62.121 61.300 0.006 0.000 1.417 135 I CB -0.701 37.300 38.000 0.000 0.000 1.205 135 I HN 0.519 nan 8.210 nan 0.000 0.448 136 L N 0.954 122.186 121.223 0.015 0.000 2.375 136 L HA 0.170 4.511 4.340 0.003 0.000 0.271 136 L C 1.428 178.316 176.870 0.029 0.000 1.107 136 L CA -0.390 54.461 54.840 0.019 0.000 0.806 136 L CB 1.379 43.450 42.059 0.020 0.000 1.146 136 L HN 0.029 nan 8.230 nan 0.000 0.447 137 L N 1.946 123.185 121.223 0.027 0.000 2.083 137 L HA -0.162 4.179 4.340 0.003 0.000 0.209 137 L C 2.057 178.966 176.870 0.065 0.000 1.083 137 L CA 1.893 56.755 54.840 0.036 0.000 0.752 137 L CB -0.405 41.664 42.059 0.016 0.000 0.899 137 L HN 0.641 nan 8.230 nan 0.000 0.433 138 E N -0.900 119.334 120.200 0.057 0.000 2.152 138 E HA -0.120 4.231 4.350 0.003 0.000 0.192 138 E C 2.031 178.708 176.600 0.128 0.000 0.983 138 E CA 1.585 58.040 56.400 0.093 0.000 0.818 138 E CB -0.503 29.231 29.700 0.057 0.000 0.758 138 E HN 0.479 nan 8.360 nan 0.000 0.467 139 T N 1.009 115.611 114.554 0.079 0.000 2.821 139 T HA -0.117 4.235 4.350 0.003 0.000 0.267 139 T C 1.541 176.277 174.700 0.061 0.000 1.046 139 T CA 1.215 63.351 62.100 0.060 0.000 1.139 139 T CB -0.124 68.765 68.868 0.035 0.000 0.871 139 T HN 0.124 nan 8.240 nan 0.000 0.454 140 K N 0.440 120.884 120.400 0.074 0.000 2.063 140 K HA -0.073 4.248 4.320 0.003 0.000 0.208 140 K C 1.994 178.641 176.600 0.079 0.000 1.048 140 K CA 1.371 57.697 56.287 0.064 0.000 0.928 140 K CB -0.356 32.187 32.500 0.071 0.000 0.713 140 K HN 0.288 nan 8.250 nan 0.000 0.442 141 F N 2.334 122.281 119.950 -0.005 0.000 2.098 141 F HA -0.168 4.360 4.527 0.001 0.000 0.294 141 F C 2.464 178.262 175.800 -0.003 0.000 1.107 141 F CA 1.668 59.665 58.000 -0.005 0.000 1.234 141 F CB -0.207 38.791 39.000 -0.003 0.000 1.002 141 F HN -0.024 nan 8.300 nan 0.000 0.472 142 E N 1.421 121.657 120.200 0.061 0.000 2.058 142 E HA -0.082 4.269 4.350 0.003 0.000 0.194 142 E C 1.191 177.728 176.600 -0.105 0.000 0.997 142 E CA 0.989 57.375 56.400 -0.024 0.000 0.801 142 E CB -0.618 29.132 29.700 0.084 0.000 0.746 142 E HN 0.437 nan 8.360 nan 0.000 0.450 146 C N 1.846 121.085 119.300 -0.102 0.000 2.413 146 C HA -0.093 4.369 4.460 0.003 0.000 0.278 146 C C 2.541 177.545 174.990 0.024 0.000 1.224 146 C CA 1.287 60.288 59.018 -0.028 0.000 1.732 146 C CB -1.178 26.555 27.740 -0.012 0.000 2.050 146 C HN 0.455 nan 8.230 nan 0.000 0.463 147 L N 0.253 121.498 121.223 0.036 0.000 2.081 147 L HA -0.215 4.127 4.340 0.003 0.000 0.212 147 L C 2.800 179.777 176.870 0.178 0.000 1.080 147 L CA 1.720 56.654 54.840 0.157 0.000 0.754 147 L CB -0.755 41.323 42.059 0.033 0.000 0.893 147 L HN 0.408 nan 8.230 nan 0.000 0.433 148 R N 0.082 120.608 120.500 0.043 0.000 2.090 148 R HA -0.138 4.204 4.340 0.003 0.000 0.228 148 R C 1.567 177.863 176.300 -0.006 0.000 1.110 148 R CA 1.459 57.566 56.100 0.013 0.000 0.973 148 R CB 0.002 30.278 30.300 -0.040 0.000 0.869 148 R HN 0.295 nan 8.270 nan 0.000 0.440 149 D N 0.309 120.701 120.400 -0.013 0.000 2.348 149 D HA -0.059 4.583 4.640 0.003 0.000 0.216 149 D C 1.244 177.526 176.300 -0.031 0.000 0.970 149 D CA 0.733 54.718 54.000 -0.024 0.000 0.889 149 D CB 0.224 41.011 40.800 -0.023 0.000 0.912 149 D HN 0.301 nan 8.370 nan 0.000 0.524 150 L N -0.783 120.432 121.223 -0.013 0.000 2.628 150 L HA 0.249 4.591 4.340 0.003 0.000 0.229 150 L C 1.300 178.008 176.870 -0.271 0.000 1.137 150 L CA 0.119 54.913 54.840 -0.076 0.000 0.909 150 L CB 0.184 42.278 42.059 0.058 0.000 1.137 150 L HN 0.072 nan 8.230 nan 0.000 0.470 151 G N -0.136 108.554 108.800 -0.184 0.000 2.143 151 G HA2 -0.294 3.668 3.960 0.003 0.000 0.249 151 G HA3 -0.294 3.668 3.960 0.003 0.000 0.249 151 G C 0.098 174.841 174.900 -0.262 0.000 0.981 151 G CA -0.304 44.655 45.100 -0.235 0.000 0.665 151 G HN 0.208 nan 8.290 nan 0.000 0.528 152 F N 0.737 120.667 119.950 -0.034 0.000 2.378 152 F HA 0.485 5.014 4.527 0.002 0.000 0.325 152 F C 0.674 176.447 175.800 -0.046 0.000 1.097 152 F CA -0.730 57.250 58.000 -0.034 0.000 1.079 152 F CB 0.824 39.804 39.000 -0.034 0.000 1.240 152 F HN -0.118 nan 8.300 nan 0.000 0.519 153 D N 1.734 122.241 120.400 0.179 0.000 2.313 153 D HA 0.304 4.945 4.640 0.003 0.000 0.239 153 D C -0.603 175.702 176.300 0.009 0.000 1.142 153 D CA 0.117 54.152 54.000 0.059 0.000 0.847 153 D CB 1.597 42.420 40.800 0.038 0.000 1.082 153 D HN 0.043 nan 8.370 nan 0.000 0.480 154 V N 3.705 123.591 119.914 -0.047 0.000 2.532 154 V HA 0.413 4.535 4.120 0.003 0.000 0.295 154 V C 0.455 176.402 176.094 -0.245 0.000 1.041 154 V CA -0.819 61.394 62.300 -0.146 0.000 0.926 154 V CB 1.798 33.556 31.823 -0.108 0.000 0.992 154 V HN 0.438 nan 8.190 nan 0.000 0.457 155 N N 2.674 121.093 118.700 -0.468 0.000 2.321 155 N HA 0.692 5.433 4.740 0.003 0.000 0.290 155 N C -1.316 173.869 175.510 -0.542 0.000 1.212 155 N CA -0.478 52.223 53.050 -0.582 0.000 0.767 155 N CB 3.268 41.145 38.487 -1.017 0.000 1.494 155 N HN 0.678 nan 8.380 nan 0.000 0.479 156 I N -0.049 120.360 120.570 -0.269 0.000 2.656 156 I HA 0.370 4.541 4.170 0.003 0.000 0.292 156 I C -1.366 174.781 176.117 0.050 0.000 1.144 156 I CA -0.201 61.052 61.300 -0.080 0.000 1.038 156 I CB 2.159 40.127 38.000 -0.053 0.000 1.244 156 I HN 0.357 nan 8.210 nan 0.000 0.420 157 T N 5.827 120.460 114.554 0.131 0.000 2.879 157 T HA 0.376 4.728 4.350 0.003 0.000 0.290 157 T C -1.067 173.677 174.700 0.073 0.000 0.993 157 T CA -0.570 61.601 62.100 0.118 0.000 0.975 157 T CB 1.596 70.562 68.868 0.163 0.000 0.981 157 T HN 0.478 nan 8.240 nan 0.000 0.439 158 E N 2.908 123.136 120.200 0.048 0.000 2.175 158 E HA 0.454 4.806 4.350 0.003 0.000 0.278 158 E C -0.756 175.858 176.600 0.024 0.000 0.969 158 E CA -0.568 55.851 56.400 0.032 0.000 0.796 158 E CB 1.928 31.644 29.700 0.026 0.000 1.104 158 E HN 0.457 nan 8.360 nan 0.000 0.395 159 L N 3.104 124.338 121.223 0.017 0.000 2.322 159 L HA 0.415 4.757 4.340 0.003 0.000 0.281 159 L C -0.064 176.810 176.870 0.007 0.000 1.014 159 L CA -0.697 54.149 54.840 0.010 0.000 0.815 159 L CB 1.361 43.423 42.059 0.004 0.000 1.247 159 L HN 0.296 nan 8.230 nan 0.000 0.421 160 N N 4.463 123.167 118.700 0.006 0.000 2.483 160 N HA 0.545 5.287 4.740 0.003 0.000 0.267 160 N C -1.081 174.431 175.510 0.002 0.000 0.998 160 N CA -0.311 52.741 53.050 0.004 0.000 0.918 160 N CB 2.412 40.902 38.487 0.005 0.000 1.215 160 N HN 0.422 nan 8.380 nan 0.000 0.500 161 I N 1.365 121.935 120.570 0.001 0.000 2.493 161 I HA 0.612 4.784 4.170 0.003 0.000 0.298 161 I C -0.055 176.062 176.117 0.001 0.000 0.998 161 I CA -0.826 60.474 61.300 -0.000 0.000 1.137 161 I CB 1.977 39.976 38.000 -0.002 0.000 1.310 161 I HN 0.341 nan 8.210 nan 0.000 0.445 162 A N 6.018 128.839 122.820 0.001 0.000 2.374 162 A HA 0.833 5.154 4.320 0.003 0.000 0.305 162 A C -0.721 176.865 177.584 0.003 0.000 1.053 162 A CA -0.700 51.339 52.037 0.002 0.000 0.726 162 A CB 1.244 20.245 19.000 0.002 0.000 1.229 162 A HN 0.752 nan 8.150 nan 0.000 0.431 163 R N 0.930 121.432 120.500 0.003 0.000 2.711 163 R HA 0.601 4.942 4.340 0.003 0.000 0.284 163 R C 0.334 176.636 176.300 0.005 0.000 0.968 163 R CA -0.575 55.528 56.100 0.005 0.000 0.924 163 R CB 2.166 32.470 30.300 0.006 0.000 1.162 163 R HN 0.833 nan 8.270 nan 0.000 0.465 164 G N 1.261 110.064 108.800 0.005 0.000 2.390 164 G HA2 0.215 4.177 3.960 0.003 0.000 0.270 164 G HA3 0.215 4.177 3.960 0.003 0.000 0.270 164 G C -0.652 174.252 174.900 0.006 0.000 1.211 164 G CA -0.396 44.707 45.100 0.005 0.000 0.842 164 G HN 0.421 nan 8.290 nan 0.000 0.519 165 R N 2.040 122.543 120.500 0.005 0.000 2.360 165 R HA 0.533 4.875 4.340 0.003 0.000 0.318 165 R C 0.016 176.319 176.300 0.005 0.000 0.950 165 R CA -0.708 55.396 56.100 0.006 0.000 0.837 165 R CB 1.095 31.398 30.300 0.006 0.000 1.165 165 R HN 0.564 nan 8.270 nan 0.000 0.458 166 A N 6.473 129.296 122.820 0.005 0.000 2.484 166 A HA 0.287 4.609 4.320 0.003 0.000 0.268 166 A C -0.343 177.244 177.584 0.004 0.000 1.114 166 A CA -0.066 51.974 52.037 0.005 0.000 0.780 166 A CB 0.055 19.058 19.000 0.005 0.000 1.061 166 A HN 0.713 nan 8.150 nan 0.000 0.505 167 L N 1.358 122.583 121.223 0.004 0.000 2.304 167 L HA 0.340 4.681 4.340 0.003 0.000 0.268 167 L C 1.201 178.073 176.870 0.003 0.000 1.010 167 L CA -0.831 54.011 54.840 0.004 0.000 0.813 167 L CB 1.174 43.235 42.059 0.003 0.000 1.315 167 L HN 0.777 nan 8.230 nan 0.000 0.445 168 D N 0.334 120.735 120.400 0.003 0.000 2.117 168 D HA -0.135 4.507 4.640 0.003 0.000 0.198 168 D C 1.861 178.162 176.300 0.002 0.000 0.982 168 D CA 1.410 55.411 54.000 0.003 0.000 0.828 168 D CB 0.411 41.212 40.800 0.002 0.000 0.967 168 D HN 0.509 nan 8.370 nan 0.000 0.464 169 R N 0.089 120.591 120.500 0.002 0.000 2.189 169 R HA 0.144 4.486 4.340 0.003 0.000 0.223 169 R C 1.170 177.471 176.300 0.002 0.000 1.092 169 R CA 0.863 56.964 56.100 0.002 0.000 0.989 169 R CB 0.091 30.392 30.300 0.002 0.000 0.876 169 R HN 0.125 nan 8.270 nan 0.000 0.457 170 G N -0.745 108.057 108.800 0.002 0.000 2.351 170 G HA2 0.100 4.062 3.960 0.003 0.000 0.279 170 G HA3 0.100 4.062 3.960 0.003 0.000 0.279 170 G C -1.180 173.722 174.900 0.003 0.000 1.297 170 G CA -0.478 44.623 45.100 0.002 0.000 0.886 170 G HN 0.047 nan 8.290 nan 0.000 0.493 175 S N 4.443 120.144 115.700 0.002 0.000 2.601 175 S HA 0.638 5.109 4.470 0.003 0.000 0.271 175 S C -0.079 174.521 174.600 -0.000 0.000 1.305 175 S CA -0.728 57.473 58.200 0.001 0.000 1.022 175 S CB 0.844 64.045 63.200 0.001 0.000 0.940 175 S HN 0.550 nan 8.310 nan 0.000 0.525 176 R N 1.956 122.455 120.500 -0.001 0.000 2.668 176 R HA 0.395 4.737 4.340 0.003 0.000 0.279 176 R C -0.445 175.853 176.300 -0.003 0.000 0.976 176 R CA -0.878 55.220 56.100 -0.004 0.000 0.978 176 R CB 0.488 30.785 30.300 -0.006 0.000 1.133 176 R HN 0.554 nan 8.270 nan 0.000 0.484 177 N N 2.296 120.994 118.700 -0.005 0.000 2.479 177 N HA 0.152 4.894 4.740 0.003 0.000 0.257 177 N C -2.248 173.261 175.510 -0.002 0.000 1.232 177 N CA -1.129 51.920 53.050 -0.003 0.000 0.920 177 N CB -0.078 38.407 38.487 -0.004 0.000 1.105 177 N HN 0.166 nan 8.380 nan 0.000 0.444 178 P HA 0.074 nan 4.420 nan 0.000 0.266 178 P C -0.713 176.589 177.300 0.004 0.000 1.195 178 P CA -0.012 63.090 63.100 0.004 0.000 0.768 178 P CB 0.613 32.317 31.700 0.007 0.000 0.838 179 V N 2.046 121.963 119.914 0.004 0.000 2.588 179 V HA 0.692 4.813 4.120 0.003 0.000 0.304 179 V C -0.035 176.067 176.094 0.014 0.000 1.042 179 V CA -0.834 61.469 62.300 0.005 0.000 0.877 179 V CB 1.814 33.635 31.823 -0.004 0.000 0.996 179 V HN 0.668 nan 8.190 nan 0.000 0.425 180 A N 5.350 128.181 122.820 0.019 0.000 2.337 180 A HA 0.924 5.246 4.320 0.003 0.000 0.329 180 A C -0.947 176.661 177.584 0.039 0.000 1.146 180 A CA -0.572 51.484 52.037 0.031 0.000 0.800 180 A CB 0.975 19.994 19.000 0.031 0.000 1.220 180 A HN 0.803 nan 8.150 nan 0.000 0.472 181 L N 2.859 124.123 121.223 0.069 0.000 2.319 181 L HA 0.447 4.788 4.340 0.003 0.000 0.281 181 L C -1.234 175.733 176.870 0.163 0.000 1.005 181 L CA -0.461 54.441 54.840 0.103 0.000 0.828 181 L CB 1.424 43.543 42.059 0.100 0.000 1.227 181 L HN 0.569 nan 8.230 nan 0.000 0.415 182 I N 4.488 125.115 120.570 0.096 0.000 2.321 182 I HA 0.332 4.503 4.170 0.003 0.000 0.291 182 I C -0.479 175.672 176.117 0.058 0.000 0.998 182 I CA -0.246 61.062 61.300 0.014 0.000 1.227 182 I CB 0.868 38.844 38.000 -0.040 0.000 1.368 182 I HN 0.339 nan 8.210 nan 0.000 0.466 183 Y N 2.679 122.939 120.300 -0.067 0.000 2.553 183 Y HA 0.845 5.396 4.550 0.002 0.000 0.347 183 Y C -0.095 175.743 175.900 -0.103 0.000 1.019 183 Y CA -1.300 56.745 58.100 -0.091 0.000 1.032 183 Y CB 0.864 39.283 38.460 -0.067 0.000 1.284 183 Y HN 0.540 nan 8.280 nan 0.000 0.466 184 T N -0.432 114.084 114.554 -0.064 0.000 2.918 184 T HA 0.650 5.002 4.350 0.003 0.000 0.283 184 T C 0.688 175.406 174.700 0.030 0.000 1.001 184 T CA -0.269 61.754 62.100 -0.129 0.000 1.041 184 T CB 1.118 69.732 68.868 -0.424 0.000 1.028 184 T HN 1.197 nan 8.240 nan 0.000 0.511 185 G N 0.556 109.390 108.800 0.057 0.000 2.630 185 G HA2 0.422 4.384 3.960 0.003 0.000 0.236 185 G HA3 0.422 4.384 3.960 0.003 0.000 0.236 185 G C -0.025 174.931 174.900 0.093 0.000 1.248 185 G CA -0.625 44.532 45.100 0.095 0.000 0.844 185 G HN 0.779 nan 8.290 nan 0.000 0.588 186 V N 0.000 119.964 119.914 0.084 0.000 2.409 186 V HA 0.000 4.122 4.120 0.003 0.000 0.244 186 V CA 0.000 62.337 62.300 0.062 0.000 1.235 186 V CB 0.000 31.850 31.823 0.045 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556