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 1l3i_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 0.000 176.192 176.117 0.125 0.000 1.063 2 I CA 0.000 61.305 61.300 0.009 0.000 1.566 2 I CB 0.000 37.908 38.000 -0.154 0.000 1.214 3 P HA 0.074 nan 4.420 nan 0.000 0.267 3 P C -0.026 177.412 177.300 0.231 0.000 1.200 3 P CA 0.116 63.290 63.100 0.123 0.000 0.772 3 P CB 1.104 32.852 31.700 0.080 0.000 0.855 4 D N 1.497 122.005 120.400 0.181 0.000 2.158 4 D HA -0.202 4.438 4.640 0.000 0.000 0.197 4 D C 1.206 177.661 176.300 0.257 0.000 0.995 4 D CA 1.879 56.000 54.000 0.202 0.000 0.846 4 D CB -0.571 40.261 40.800 0.052 0.000 0.941 4 D HN 0.598 nan 8.370 nan 0.000 0.456 5 D N 0.287 120.782 120.400 0.159 0.000 2.392 5 D HA -0.122 4.519 4.640 0.000 0.000 0.228 5 D C 0.931 177.307 176.300 0.126 0.000 1.003 5 D CA 0.561 54.636 54.000 0.124 0.000 0.917 5 D CB -0.511 40.334 40.800 0.074 0.000 0.890 5 D HN 0.244 nan 8.370 nan 0.000 0.532 6 E N -1.131 119.159 120.200 0.150 0.000 2.465 6 E HA 0.131 4.481 4.350 0.000 0.000 0.195 6 E C -0.562 176.043 176.600 0.009 0.000 1.028 6 E CA -0.369 56.081 56.400 0.083 0.000 0.899 6 E CB 0.150 29.918 29.700 0.114 0.000 1.032 6 E HN 0.246 nan 8.360 nan 0.000 0.468 7 F N 1.204 121.211 119.950 0.096 0.000 2.385 7 F HA 0.313 4.840 4.527 0.000 0.000 0.360 7 F C 0.515 176.350 175.800 0.059 0.000 1.122 7 F CA -0.710 57.338 58.000 0.080 0.000 1.090 7 F CB 0.730 39.746 39.000 0.026 0.000 1.150 7 F HN -0.150 nan 8.300 nan 0.000 0.472 8 I N 4.641 125.298 120.570 0.145 0.000 2.556 8 I HA 0.097 4.267 4.170 0.000 0.000 0.284 8 I C 0.152 176.345 176.117 0.126 0.000 1.114 8 I CA 0.033 61.393 61.300 0.100 0.000 1.418 8 I CB 0.772 38.803 38.000 0.052 0.000 1.394 8 I HN 0.522 nan 8.210 nan 0.000 0.552 9 K N 5.921 126.378 120.400 0.095 0.000 2.259 9 K HA 0.300 4.620 4.320 0.000 0.000 0.252 9 K C -0.765 175.866 176.600 0.051 0.000 0.936 9 K CA -0.753 55.581 56.287 0.079 0.000 0.810 9 K CB 1.453 33.994 32.500 0.069 0.000 1.143 9 K HN 0.475 nan 8.250 nan 0.000 0.427 10 N N 4.539 123.265 118.700 0.043 0.000 2.476 10 N HA 0.256 4.996 4.740 0.000 0.000 0.257 10 N C -2.250 173.274 175.510 0.024 0.000 0.970 10 N CA -2.232 50.837 53.050 0.030 0.000 0.938 10 N CB 1.615 40.119 38.487 0.029 0.000 1.144 10 N HN 0.344 nan 8.380 nan 0.000 0.500 11 P HA -0.158 nan 4.420 nan 0.000 0.220 11 P C 0.754 178.061 177.300 0.011 0.000 1.142 11 P CA 1.363 64.472 63.100 0.015 0.000 0.801 11 P CB 0.236 31.944 31.700 0.013 0.000 0.764 12 S N -2.889 112.818 115.700 0.012 0.000 2.528 12 S HA 0.074 4.544 4.470 0.000 0.000 0.219 12 S C 0.681 175.286 174.600 0.010 0.000 0.985 12 S CA -0.051 58.155 58.200 0.010 0.000 0.914 12 S CB -0.416 62.791 63.200 0.010 0.000 0.776 12 S HN -0.113 nan 8.310 nan 0.000 0.526 13 V N 4.764 124.685 119.914 0.012 0.000 2.357 13 V HA 0.431 4.552 4.120 0.000 0.000 0.284 13 V C -2.312 173.784 176.094 0.004 0.000 1.018 13 V CA -2.225 60.081 62.300 0.010 0.000 0.841 13 V CB 1.362 33.196 31.823 0.017 0.000 0.991 13 V HN 0.216 nan 8.190 nan 0.000 0.437 14 P HA 0.457 nan 4.420 nan 0.000 0.272 14 P C 0.233 177.515 177.300 -0.029 0.000 1.230 14 P CA 0.663 63.754 63.100 -0.014 0.000 0.788 14 P CB 1.192 32.883 31.700 -0.015 0.000 0.949 15 G N 1.103 109.876 108.800 -0.046 0.000 2.381 15 G HA2 0.034 3.994 3.960 0.000 0.000 0.672 15 G HA3 0.034 3.994 3.960 0.000 0.000 0.672 15 G C -3.292 171.553 174.900 -0.092 0.000 1.324 15 G CA -0.857 44.189 45.100 -0.090 0.000 0.975 15 G HN 0.552 nan 8.290 nan 0.000 0.593 16 P HA 0.393 nan 4.420 nan 0.000 0.276 16 P C 0.237 177.387 177.300 -0.250 0.000 1.244 16 P CA 0.056 62.939 63.100 -0.362 0.000 0.801 16 P CB 0.724 31.914 31.700 -0.851 0.000 1.006 17 T N 1.185 115.596 114.554 -0.238 0.000 2.928 17 T HA 0.281 4.632 4.350 0.000 0.000 0.305 17 T C 0.905 175.514 174.700 -0.151 0.000 1.035 17 T CA 0.161 62.169 62.100 -0.153 0.000 1.145 17 T CB 0.080 68.873 68.868 -0.126 0.000 0.963 17 T HN 0.582 nan 8.240 nan 0.000 0.545 21 V N 1.334 121.224 119.914 -0.041 0.000 2.407 21 V HA -0.101 4.019 4.120 0.000 0.000 0.245 21 V C 2.047 178.108 176.094 -0.054 0.000 1.041 21 V CA 1.928 64.201 62.300 -0.045 0.000 1.040 21 V CB -0.326 31.471 31.823 -0.044 0.000 0.671 21 V HN 0.157 nan 8.190 nan 0.000 0.455 22 R N -0.780 119.684 120.500 -0.061 0.000 2.120 22 R HA -0.186 4.154 4.340 0.000 0.000 0.234 22 R C 2.404 178.674 176.300 -0.050 0.000 1.123 22 R CA 1.630 57.692 56.100 -0.063 0.000 0.975 22 R CB -0.872 29.380 30.300 -0.079 0.000 0.866 22 R HN 0.581 nan 8.270 nan 0.000 0.446 23 C N 0.732 120.006 119.300 -0.043 0.000 2.432 23 C HA -0.063 4.397 4.460 0.000 0.000 0.277 23 C C 2.487 177.447 174.990 -0.050 0.000 1.249 23 C CA 0.549 59.545 59.018 -0.038 0.000 1.725 23 C CB -0.912 26.810 27.740 -0.030 0.000 2.028 23 C HN 0.450 nan 8.230 nan 0.000 0.477 24 L N 1.165 122.353 121.223 -0.059 0.000 2.093 24 L HA 0.206 4.546 4.340 0.000 0.000 0.208 24 L C 1.346 178.154 176.870 -0.104 0.000 1.085 24 L CA 1.392 56.183 54.840 -0.082 0.000 0.755 24 L CB -0.834 41.178 42.059 -0.079 0.000 0.904 24 L HN 0.347 nan 8.230 nan 0.000 0.435 28 L N 1.631 122.759 121.223 -0.159 0.000 2.131 28 L HA 0.050 4.390 4.340 0.000 0.000 0.206 28 L C 2.718 179.517 176.870 -0.119 0.000 1.087 28 L CA 1.808 56.516 54.840 -0.221 0.000 0.767 28 L CB -0.460 41.364 42.059 -0.391 0.000 0.917 28 L HN 0.474 nan 8.230 nan 0.000 0.441 29 A N -0.478 122.292 122.820 -0.084 0.000 1.968 29 A HA -0.131 4.190 4.320 0.000 0.000 0.217 29 A C 0.876 178.444 177.584 -0.028 0.000 1.169 29 A CA 0.430 52.440 52.037 -0.044 0.000 0.638 29 A CB -0.212 18.767 19.000 -0.035 0.000 0.812 29 A HN 0.519 nan 8.150 nan 0.000 0.446 30 E N -1.030 119.150 120.200 -0.033 0.000 2.240 30 E HA -0.144 4.206 4.350 0.000 0.000 0.194 30 E C -2.306 174.288 176.600 -0.010 0.000 1.385 30 E CA 0.186 56.574 56.400 -0.020 0.000 0.686 30 E CB -1.873 27.818 29.700 -0.014 0.000 1.125 30 E HN 0.468 nan 8.360 nan 0.000 0.359 31 P HA 0.108 nan 4.420 nan 0.000 0.264 31 P C 0.278 177.578 177.300 -0.001 0.000 1.193 31 P CA 0.351 63.448 63.100 -0.004 0.000 0.763 31 P CB 0.961 32.657 31.700 -0.007 0.000 0.810 32 G N 1.885 110.687 108.800 0.004 0.000 2.448 32 G HA2 0.237 4.197 3.960 0.000 0.000 0.324 32 G HA3 0.237 4.197 3.960 0.000 0.000 0.324 32 G C 0.356 175.259 174.900 0.005 0.000 1.203 32 G CA -0.721 44.382 45.100 0.005 0.000 0.954 32 G HN 0.276 nan 8.290 nan 0.000 0.480 33 K N 0.381 120.783 120.400 0.004 0.000 2.442 33 K HA -0.064 4.256 4.320 0.000 0.000 0.198 33 K C 0.745 177.349 176.600 0.006 0.000 1.044 33 K CA 0.770 57.059 56.287 0.003 0.000 0.948 33 K CB 0.205 32.706 32.500 0.002 0.000 0.762 33 K HN 0.302 nan 8.250 nan 0.000 0.472 34 N N 0.797 119.503 118.700 0.010 0.000 2.204 34 N HA 0.037 4.778 4.740 0.000 0.000 0.219 34 N C -0.753 174.769 175.510 0.021 0.000 1.151 34 N CA 0.162 53.221 53.050 0.014 0.000 0.867 34 N CB 0.542 39.037 38.487 0.014 0.000 1.043 34 N HN 0.060 nan 8.380 nan 0.000 0.516 35 D N 0.256 120.668 120.400 0.020 0.000 2.264 35 D HA 0.238 4.878 4.640 0.000 0.000 0.249 35 D C 0.007 176.331 176.300 0.040 0.000 1.070 35 D CA -0.140 53.877 54.000 0.029 0.000 0.912 35 D CB 2.348 43.162 40.800 0.023 0.000 1.193 35 D HN -0.254 nan 8.370 nan 0.000 0.427 36 V N 1.357 121.308 119.914 0.061 0.000 2.384 36 V HA 0.655 4.775 4.120 0.000 0.000 0.287 36 V C 0.124 176.284 176.094 0.109 0.000 1.020 36 V CA -0.629 61.734 62.300 0.104 0.000 0.850 36 V CB 1.223 33.131 31.823 0.142 0.000 0.987 36 V HN 0.677 nan 8.190 nan 0.000 0.436 37 A N 4.323 127.213 122.820 0.118 0.000 2.380 37 A HA 0.925 5.245 4.320 0.000 0.000 0.315 37 A C -1.007 176.677 177.584 0.166 0.000 1.101 37 A CA -0.726 51.373 52.037 0.103 0.000 0.771 37 A CB 2.162 21.194 19.000 0.053 0.000 1.287 37 A HN 0.887 nan 8.150 nan 0.000 0.436 38 V N 1.101 121.088 119.914 0.121 0.000 2.588 38 V HA 0.595 4.715 4.120 0.000 0.000 0.304 38 V C -1.683 174.454 176.094 0.070 0.000 1.042 38 V CA -0.491 61.888 62.300 0.132 0.000 0.877 38 V CB 1.840 33.718 31.823 0.092 0.000 0.996 38 V HN 0.953 nan 8.190 nan 0.000 0.425 39 D N 5.131 125.572 120.400 0.069 0.000 2.460 39 D HA 0.346 4.987 4.640 0.000 0.000 0.232 39 D C -0.568 175.753 176.300 0.035 0.000 1.079 39 D CA -0.127 53.895 54.000 0.037 0.000 0.864 39 D CB 1.580 42.397 40.800 0.029 0.000 1.048 39 D HN 0.343 nan 8.370 nan 0.000 0.523 40 V N 3.632 123.559 119.914 0.022 0.000 2.405 40 V HA 0.522 4.642 4.120 0.000 0.000 0.264 40 V C 1.233 177.333 176.094 0.010 0.000 1.048 40 V CA 0.256 62.566 62.300 0.016 0.000 0.966 40 V CB 0.567 32.395 31.823 0.007 0.000 1.015 40 V HN 0.869 nan 8.190 nan 0.000 0.477 41 G N 3.921 112.729 108.800 0.013 0.000 2.643 41 G HA2 -0.208 3.752 3.960 0.000 0.000 0.280 41 G HA3 -0.208 3.752 3.960 0.000 0.000 0.280 41 G C 0.600 175.503 174.900 0.004 0.000 1.120 41 G CA -0.052 45.053 45.100 0.007 0.000 1.165 41 G HN 1.324 nan 8.290 nan 0.000 0.540 42 C N 0.005 119.312 119.300 0.012 0.000 2.432 42 C HA 0.452 4.913 4.460 0.000 0.000 0.282 42 C C 2.830 177.823 174.990 0.004 0.000 1.388 42 C CA 0.812 59.836 59.018 0.011 0.000 1.777 42 C CB -1.272 26.483 27.740 0.025 0.000 1.882 42 C HN 2.534 nan 8.230 nan 0.000 0.520 43 G N 1.394 110.197 108.800 0.005 0.000 2.660 43 G HA2 -0.387 3.574 3.960 0.000 0.000 0.321 43 G HA3 -0.387 3.574 3.960 0.000 0.000 0.321 43 G C 0.903 175.812 174.900 0.015 0.000 1.246 43 G CA 1.515 46.616 45.100 0.001 0.000 1.000 43 G HN 0.529 nan 8.290 nan 0.000 0.550 44 T N 1.495 116.051 114.554 0.004 0.000 3.035 44 T HA 0.346 4.696 4.350 0.000 0.000 0.268 44 T C 2.066 176.830 174.700 0.107 0.000 1.109 44 T CA 2.182 64.310 62.100 0.047 0.000 1.119 44 T CB -0.317 68.561 68.868 0.016 0.000 0.900 44 T HN 2.397 nan 8.240 nan 0.000 0.503 45 G N 0.206 109.035 108.800 0.048 0.000 2.168 45 G HA2 -0.161 3.799 3.960 0.000 0.000 0.197 45 G HA3 -0.161 3.799 3.960 0.000 0.000 0.197 45 G C 1.054 176.008 174.900 0.090 0.000 0.997 45 G CA 0.171 45.339 45.100 0.114 0.000 0.658 45 G HN 0.589 nan 8.290 nan 0.000 0.513 46 G N 0.247 108.905 108.800 -0.236 0.000 2.476 46 G HA2 -0.075 3.885 3.960 0.000 0.000 0.218 46 G HA3 -0.075 3.885 3.960 0.000 0.000 0.218 46 G C 1.759 176.570 174.900 -0.149 0.000 1.164 46 G CA 2.376 47.174 45.100 -0.503 0.000 0.768 46 G HN 1.012 nan 8.290 nan 0.000 0.560 47 V N 0.383 120.244 119.914 -0.089 0.000 2.407 47 V HA -0.095 4.025 4.120 0.000 0.000 0.245 47 V C 3.085 179.180 176.094 0.002 0.000 1.041 47 V CA 2.118 64.395 62.300 -0.039 0.000 1.040 47 V CB -0.736 31.062 31.823 -0.040 0.000 0.671 47 V HN 0.363 nan 8.190 nan 0.000 0.455 48 T N 0.727 115.292 114.554 0.020 0.000 2.720 48 T HA -0.186 4.165 4.350 0.000 0.000 0.268 48 T C 1.905 176.631 174.700 0.043 0.000 1.037 48 T CA 1.633 63.752 62.100 0.032 0.000 1.144 48 T CB -0.322 68.570 68.868 0.040 0.000 0.864 48 T HN 0.183 nan 8.240 nan 0.000 0.444 49 L N 1.014 122.289 121.223 0.087 0.000 2.046 49 L HA -0.059 4.281 4.340 0.000 0.000 0.208 49 L C 2.656 179.549 176.870 0.038 0.000 1.077 49 L CA 1.497 56.380 54.840 0.072 0.000 0.747 49 L CB -0.502 41.627 42.059 0.118 0.000 0.896 49 L HN 0.139 nan 8.230 nan 0.000 0.432 50 E N -0.431 119.797 120.200 0.047 0.000 2.072 50 E HA -0.163 4.187 4.350 0.000 0.000 0.191 50 E C 2.383 178.986 176.600 0.006 0.000 0.985 50 E CA 1.090 57.502 56.400 0.020 0.000 0.801 50 E CB -0.380 29.328 29.700 0.013 0.000 0.750 50 E HN 0.450 nan 8.360 nan 0.000 0.452 51 L N 0.578 121.805 121.223 0.006 0.000 2.093 51 L HA -0.112 4.228 4.340 0.000 0.000 0.208 51 L C 2.548 179.416 176.870 -0.004 0.000 1.085 51 L CA 0.932 55.773 54.840 0.001 0.000 0.755 51 L CB -0.547 41.514 42.059 0.003 0.000 0.904 51 L HN 0.056 nan 8.230 nan 0.000 0.435 52 A N 0.408 123.226 122.820 -0.003 0.000 1.892 52 A HA -0.201 4.119 4.320 0.000 0.000 0.218 52 A C 2.200 179.778 177.584 -0.011 0.000 1.188 52 A CA 1.980 54.010 52.037 -0.011 0.000 0.631 52 A CB -1.231 17.766 19.000 -0.006 0.000 0.822 52 A HN 0.459 nan 8.150 nan 0.000 0.447 53 G N -1.980 106.817 108.800 -0.006 0.000 3.026 53 G HA2 0.173 4.133 3.960 0.000 0.000 0.208 53 G HA3 0.173 4.133 3.960 0.000 0.000 0.208 53 G C 1.346 176.242 174.900 -0.005 0.000 1.169 53 G CA 0.411 45.508 45.100 -0.006 0.000 0.788 53 G HN 0.563 nan 8.290 nan 0.000 0.533 54 R N -1.057 119.440 120.500 -0.006 0.000 2.507 54 R HA 0.229 4.569 4.340 0.000 0.000 0.230 54 R C 0.550 176.848 176.300 -0.004 0.000 0.897 54 R CA 0.191 56.288 56.100 -0.005 0.000 1.006 54 R CB 0.879 31.176 30.300 -0.005 0.000 1.341 54 R HN 0.305 nan 8.270 nan 0.000 0.604 55 V N -1.777 118.134 119.914 -0.005 0.000 3.234 55 V HA 0.418 4.538 4.120 0.000 0.000 0.317 55 V C 1.016 177.105 176.094 -0.008 0.000 1.147 55 V CA -0.888 61.411 62.300 -0.002 0.000 1.037 55 V CB 2.060 33.885 31.823 0.004 0.000 1.148 55 V HN -0.023 nan 8.190 nan 0.000 0.455 56 R N 0.025 120.523 120.500 -0.003 0.000 2.055 56 R HA 0.179 4.519 4.340 0.000 0.000 0.226 56 R C 0.897 177.178 176.300 -0.031 0.000 1.135 56 R CA 1.000 57.095 56.100 -0.009 0.000 0.959 56 R CB 0.144 30.447 30.300 0.005 0.000 0.854 56 R HN 0.802 nan 8.270 nan 0.000 0.431 57 R N -0.155 120.323 120.500 -0.038 0.000 2.604 57 R HA 0.350 4.691 4.340 0.000 0.000 0.281 57 R C -2.000 174.217 176.300 -0.139 0.000 1.020 57 R CA -0.595 55.433 56.100 -0.121 0.000 0.899 57 R CB 2.154 32.376 30.300 -0.130 0.000 1.205 57 R HN -0.018 nan 8.270 nan 0.000 0.450 58 V N 4.901 124.678 119.914 -0.228 0.000 2.604 58 V HA 0.500 4.621 4.120 0.000 0.000 0.305 58 V C -1.111 174.797 176.094 -0.309 0.000 1.043 58 V CA -0.691 61.521 62.300 -0.147 0.000 0.888 58 V CB 1.718 33.501 31.823 -0.066 0.000 0.995 58 V HN 0.687 nan 8.190 nan 0.000 0.429 59 Y N 2.576 122.880 120.300 0.008 0.000 2.402 59 Y HA 0.685 5.235 4.550 0.000 0.000 0.332 59 Y C 0.486 176.391 175.900 0.008 0.000 0.960 59 Y CA -0.474 57.631 58.100 0.008 0.000 1.228 59 Y CB 1.711 40.175 38.460 0.007 0.000 1.120 59 Y HN 0.713 nan 8.280 nan 0.000 0.491 60 A N 5.757 128.635 122.820 0.097 0.000 2.249 60 A HA 0.743 5.063 4.320 0.000 0.000 0.314 60 A C -0.560 177.067 177.584 0.073 0.000 1.290 60 A CA -0.483 51.596 52.037 0.069 0.000 0.893 60 A CB 0.005 19.027 19.000 0.038 0.000 1.165 60 A HN 0.786 nan 8.150 nan 0.000 0.530 61 I N 1.871 122.479 120.570 0.063 0.000 2.562 61 I HA 0.508 4.678 4.170 0.000 0.000 0.301 61 I C -0.589 175.548 176.117 0.034 0.000 1.003 61 I CA -0.489 60.841 61.300 0.050 0.000 1.127 61 I CB 2.052 40.079 38.000 0.045 0.000 1.304 61 I HN 0.578 nan 8.210 nan 0.000 0.446 62 D N 3.554 123.971 120.400 0.029 0.000 2.812 62 D HA 0.200 4.840 4.640 0.000 0.000 0.210 62 D C 0.264 176.575 176.300 0.019 0.000 1.260 62 D CA -0.527 53.486 54.000 0.022 0.000 0.817 62 D CB 2.093 42.906 40.800 0.021 0.000 1.694 62 D HN 0.448 nan 8.370 nan 0.000 0.530 63 R N 1.198 121.707 120.500 0.015 0.000 2.081 63 R HA -0.048 4.292 4.340 0.000 0.000 0.235 63 R C 1.056 177.364 176.300 0.013 0.000 1.131 63 R CA 0.679 56.787 56.100 0.013 0.000 0.960 63 R CB -0.072 30.234 30.300 0.011 0.000 0.856 63 R HN 0.366 nan 8.270 nan 0.000 0.436 64 N N 1.567 120.275 118.700 0.013 0.000 2.420 64 N HA 0.014 4.754 4.740 0.000 0.000 0.262 64 N C -1.769 173.751 175.510 0.016 0.000 1.144 64 N CA -1.308 51.751 53.050 0.014 0.000 0.952 64 N CB 1.170 39.665 38.487 0.013 0.000 1.081 64 N HN -0.037 nan 8.380 nan 0.000 0.480 65 P HA -0.158 nan 4.420 nan 0.000 0.220 65 P C 0.466 177.777 177.300 0.018 0.000 1.148 65 P CA 1.165 64.274 63.100 0.016 0.000 0.803 65 P CB 0.375 32.084 31.700 0.014 0.000 0.782 66 E N 0.312 120.523 120.200 0.017 0.000 2.072 66 E HA -0.093 4.258 4.350 0.000 0.000 0.191 66 E C 2.229 178.843 176.600 0.024 0.000 0.985 66 E CA 1.273 57.684 56.400 0.019 0.000 0.801 66 E CB -0.826 28.885 29.700 0.017 0.000 0.750 66 E HN 0.220 nan 8.360 nan 0.000 0.452 67 A N 1.602 124.436 122.820 0.023 0.000 1.902 67 A HA -0.149 4.171 4.320 0.000 0.000 0.217 67 A C 2.210 179.813 177.584 0.031 0.000 1.181 67 A CA 0.965 53.018 52.037 0.026 0.000 0.623 67 A CB -0.415 18.597 19.000 0.021 0.000 0.818 67 A HN 0.114 nan 8.150 nan 0.000 0.443 68 I N -0.108 120.479 120.570 0.027 0.000 2.179 68 I HA -0.180 3.990 4.170 0.000 0.000 0.242 68 I C 2.797 178.932 176.117 0.029 0.000 1.088 68 I CA 1.962 63.279 61.300 0.029 0.000 1.357 68 I CB -1.310 36.705 38.000 0.025 0.000 1.051 68 I HN 0.442 nan 8.210 nan 0.000 0.409 69 S N 0.235 115.951 115.700 0.026 0.000 2.356 69 S HA -0.173 4.297 4.470 0.000 0.000 0.223 69 S C 2.058 176.677 174.600 0.032 0.000 1.032 69 S CA 2.305 60.520 58.200 0.025 0.000 1.005 69 S CB -0.235 62.977 63.200 0.021 0.000 0.867 69 S HN 0.499 nan 8.310 nan 0.000 0.449 70 T N 1.041 115.619 114.554 0.040 0.000 2.777 70 T HA -0.046 4.305 4.350 0.000 0.000 0.266 70 T C 1.950 176.694 174.700 0.073 0.000 1.040 70 T CA 1.758 63.891 62.100 0.055 0.000 1.141 70 T CB -0.927 67.977 68.868 0.059 0.000 0.868 70 T HN 0.466 nan 8.240 nan 0.000 0.444 71 T N 1.428 116.024 114.554 0.070 0.000 2.788 71 T HA -0.045 4.306 4.350 0.000 0.000 0.268 71 T C 1.103 175.843 174.700 0.066 0.000 1.044 71 T CA 0.954 63.105 62.100 0.084 0.000 1.139 71 T CB -0.181 68.726 68.868 0.065 0.000 0.867 71 T HN 0.373 nan 8.240 nan 0.000 0.454 75 L N 2.133 123.394 121.223 0.063 0.000 2.005 75 L HA -0.062 4.278 4.340 0.000 0.000 0.207 75 L C 2.369 179.258 176.870 0.032 0.000 1.072 75 L CA 1.622 56.492 54.840 0.050 0.000 0.744 75 L CB -0.332 41.746 42.059 0.033 0.000 0.895 75 L HN 0.161 nan 8.230 nan 0.000 0.433 76 Q N -0.372 119.434 119.800 0.010 0.000 2.077 76 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 76 Q C 2.360 178.335 176.000 -0.042 0.000 0.989 76 Q CA 1.842 57.637 55.803 -0.013 0.000 0.853 76 Q CB -0.126 28.602 28.738 -0.016 0.000 0.907 76 Q HN 0.369 nan 8.270 nan 0.000 0.418 77 R N -0.583 119.875 120.500 -0.071 0.000 2.096 77 R HA -0.080 4.260 4.340 0.000 0.000 0.235 77 R C 1.420 177.546 176.300 -0.291 0.000 1.127 77 R CA 0.976 56.964 56.100 -0.187 0.000 0.968 77 R CB -0.005 30.141 30.300 -0.257 0.000 0.861 77 R HN 0.386 nan 8.270 nan 0.000 0.440 78 H N -0.868 118.141 119.070 -0.101 0.000 2.538 78 H HA 0.147 4.703 4.556 0.001 0.000 0.286 78 H C 0.834 176.122 175.328 -0.066 0.000 1.035 78 H CA 0.618 56.606 56.048 -0.100 0.000 1.169 78 H CB 0.651 30.327 29.762 -0.143 0.000 1.417 78 H HN 0.446 nan 8.280 nan 0.000 0.567 79 G N 1.444 110.249 108.800 0.010 0.000 2.225 79 G HA2 -0.282 3.678 3.960 0.000 0.000 0.267 79 G HA3 -0.282 3.678 3.960 0.000 0.000 0.267 79 G C 0.166 175.073 174.900 0.012 0.000 1.024 79 G CA 0.561 45.662 45.100 0.002 0.000 0.784 79 G HN 0.303 nan 8.290 nan 0.000 0.507 80 L N -2.348 118.888 121.223 0.023 0.000 2.341 80 L HA 0.852 5.192 4.340 0.000 0.000 0.267 80 L C 1.747 178.620 176.870 0.004 0.000 1.022 80 L CA -0.395 54.452 54.840 0.012 0.000 0.844 80 L CB 1.402 43.471 42.059 0.017 0.000 1.436 80 L HN 0.849 nan 8.230 nan 0.000 0.483 81 G N 0.041 108.837 108.800 -0.006 0.000 2.218 81 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 81 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 81 G C 0.429 175.315 174.900 -0.024 0.000 0.994 81 G CA 0.308 45.400 45.100 -0.013 0.000 0.637 81 G HN 0.772 nan 8.290 nan 0.000 0.505 82 D N 1.460 121.846 120.400 -0.024 0.000 2.355 82 D HA 0.041 4.681 4.640 0.000 0.000 0.218 82 D C 1.368 177.643 176.300 -0.043 0.000 1.004 82 D CA 1.024 55.007 54.000 -0.028 0.000 0.880 82 D CB -0.421 40.367 40.800 -0.020 0.000 0.911 82 D HN 0.534 nan 8.370 nan 0.000 0.528 83 N N 0.452 119.120 118.700 -0.053 0.000 2.282 83 N HA 0.053 4.793 4.740 0.000 0.000 0.240 83 N C -0.839 174.597 175.510 -0.124 0.000 1.182 83 N CA -0.319 52.684 53.050 -0.079 0.000 0.874 83 N CB 0.684 39.135 38.487 -0.060 0.000 1.126 83 N HN -0.033 nan 8.380 nan 0.000 0.516 84 V N 0.957 120.805 119.914 -0.110 0.000 2.448 84 V HA 0.390 4.510 4.120 0.000 0.000 0.295 84 V C -0.236 175.777 176.094 -0.135 0.000 1.025 84 V CA -0.442 61.780 62.300 -0.130 0.000 0.859 84 V CB 1.669 33.453 31.823 -0.064 0.000 0.988 84 V HN 0.108 nan 8.190 nan 0.000 0.431 85 T N 6.827 121.256 114.554 -0.208 0.000 2.801 85 T HA 0.567 4.918 4.350 0.000 0.000 0.306 85 T C 0.064 174.752 174.700 -0.019 0.000 1.020 85 T CA -0.160 61.867 62.100 -0.123 0.000 0.948 85 T CB 0.395 69.152 68.868 -0.185 0.000 0.962 85 T HN 0.309 nan 8.240 nan 0.000 0.465 89 G N 2.801 111.613 108.800 0.020 0.000 2.359 89 G HA2 0.088 4.048 3.960 0.000 0.000 0.314 89 G HA3 0.088 4.048 3.960 0.000 0.000 0.314 89 G C -1.585 173.324 174.900 0.014 0.000 1.364 89 G CA -0.571 44.538 45.100 0.016 0.000 0.978 89 G HN 0.523 nan 8.290 nan 0.000 0.615 90 D N 0.220 120.626 120.400 0.011 0.000 2.389 90 D HA 0.569 5.209 4.640 0.000 0.000 0.247 90 D C 1.574 177.879 176.300 0.008 0.000 1.128 90 D CA 1.066 55.071 54.000 0.009 0.000 0.884 90 D CB 1.454 42.258 40.800 0.007 0.000 1.194 90 D HN 0.884 nan 8.370 nan 0.000 0.441 91 A N 5.432 128.256 122.820 0.008 0.000 1.884 91 A HA -0.160 4.160 4.320 0.000 0.000 0.219 91 A C -0.490 177.094 177.584 0.000 0.000 1.197 91 A CA 1.511 53.552 52.037 0.006 0.000 0.637 91 A CB -1.636 17.368 19.000 0.005 0.000 0.827 91 A HN 0.626 nan 8.150 nan 0.000 0.450 92 P HA -0.195 nan 4.420 nan 0.000 0.216 92 P C 1.135 178.431 177.300 -0.007 0.000 1.157 92 P CA 1.828 64.926 63.100 -0.003 0.000 0.880 92 P CB -0.152 31.548 31.700 -0.000 0.000 0.791 93 E N -0.514 119.684 120.200 -0.004 0.000 2.072 93 E HA -0.109 4.241 4.350 0.000 0.000 0.191 93 E C 2.148 178.743 176.600 -0.009 0.000 0.985 93 E CA 1.149 57.546 56.400 -0.005 0.000 0.801 93 E CB -0.693 29.007 29.700 -0.000 0.000 0.750 93 E HN 0.153 nan 8.360 nan 0.000 0.452 94 A N 1.540 124.357 122.820 -0.005 0.000 1.902 94 A HA -0.139 4.181 4.320 0.000 0.000 0.217 94 A C 2.233 179.799 177.584 -0.030 0.000 1.181 94 A CA 1.005 53.038 52.037 -0.005 0.000 0.623 94 A CB -0.673 18.333 19.000 0.011 0.000 0.818 94 A HN 0.135 nan 8.150 nan 0.000 0.443 95 L N -0.825 120.379 121.223 -0.031 0.000 2.131 95 L HA -0.242 4.099 4.340 0.000 0.000 0.210 95 L C 2.455 179.284 176.870 -0.069 0.000 1.092 95 L CA 1.006 55.814 54.840 -0.054 0.000 0.759 95 L CB -0.484 41.556 42.059 -0.033 0.000 0.903 95 L HN 0.490 nan 8.230 nan 0.000 0.435 96 C N -0.293 118.978 119.300 -0.047 0.000 2.456 96 C HA -0.092 4.368 4.460 0.000 0.000 0.279 96 C C 2.479 177.435 174.990 -0.057 0.000 1.427 96 C CA 0.538 59.530 59.018 -0.044 0.000 1.778 96 C CB -0.791 26.933 27.740 -0.026 0.000 1.842 96 C HN 0.425 nan 8.230 nan 0.000 0.531 97 K N 0.786 121.146 120.400 -0.066 0.000 2.400 97 K HA 0.162 4.482 4.320 0.000 0.000 0.194 97 K C 0.724 177.250 176.600 -0.125 0.000 1.033 97 K CA 0.346 56.593 56.287 -0.067 0.000 1.021 97 K CB 0.053 32.532 32.500 -0.036 0.000 0.808 97 K HN 0.642 nan 8.250 nan 0.000 0.505 98 I N -0.583 119.853 120.570 -0.223 0.000 2.797 98 I HA 0.356 4.526 4.170 0.000 0.000 0.310 98 I C -2.365 173.567 176.117 -0.308 0.000 0.990 98 I CA -2.564 58.470 61.300 -0.445 0.000 1.228 98 I CB 0.774 38.264 38.000 -0.850 0.000 1.406 98 I HN -0.218 nan 8.210 nan 0.000 0.534 99 P HA 0.154 nan 4.420 nan 0.000 0.293 99 P C -0.984 176.249 177.300 -0.111 0.000 1.298 99 P CA -0.229 62.793 63.100 -0.130 0.000 0.757 99 P CB 0.352 32.026 31.700 -0.042 0.000 1.262 100 D N -0.449 119.925 120.400 -0.043 0.000 2.382 100 D HA 0.237 4.877 4.640 0.000 0.000 0.240 100 D C 0.359 176.659 176.300 -0.000 0.000 1.146 100 D CA 0.299 54.286 54.000 -0.021 0.000 0.897 100 D CB 0.168 40.968 40.800 0.000 0.000 1.197 100 D HN 0.262 nan 8.370 nan 0.000 0.432 101 I N -2.140 118.435 120.570 0.009 0.000 2.693 101 I HA 0.403 4.573 4.170 0.000 0.000 0.303 101 I C 0.072 176.212 176.117 0.038 0.000 1.025 101 I CA -0.759 60.561 61.300 0.033 0.000 1.086 101 I CB 2.189 40.206 38.000 0.028 0.000 1.268 101 I HN 0.036 nan 8.210 nan 0.000 0.440 102 D N 3.664 124.091 120.400 0.045 0.000 2.324 102 D HA 0.327 4.968 4.640 0.000 0.000 0.212 102 D C 0.357 176.676 176.300 0.031 0.000 0.984 102 D CA 1.211 55.234 54.000 0.038 0.000 0.885 102 D CB 1.152 41.974 40.800 0.037 0.000 0.996 102 D HN 0.430 nan 8.370 nan 0.000 0.505 103 I N 0.572 121.161 120.570 0.031 0.000 2.582 103 I HA 0.456 4.626 4.170 0.000 0.000 0.292 103 I C -1.003 175.126 176.117 0.019 0.000 1.066 103 I CA -0.879 60.432 61.300 0.019 0.000 1.053 103 I CB 2.500 40.510 38.000 0.017 0.000 1.241 103 I HN -0.234 nan 8.210 nan 0.000 0.421 104 A N 5.992 128.812 122.820 -0.000 0.000 2.357 104 A HA 0.769 5.089 4.320 0.000 0.000 0.295 104 A C -1.164 176.410 177.584 -0.016 0.000 1.121 104 A CA -0.483 51.551 52.037 -0.005 0.000 0.742 104 A CB 1.317 20.305 19.000 -0.020 0.000 1.181 104 A HN 0.396 nan 8.150 nan 0.000 0.454 105 V N 3.290 123.200 119.914 -0.006 0.000 2.384 105 V HA 0.355 4.475 4.120 0.000 0.000 0.287 105 V C -0.244 175.844 176.094 -0.010 0.000 1.020 105 V CA -0.515 61.778 62.300 -0.012 0.000 0.850 105 V CB 1.642 33.459 31.823 -0.011 0.000 0.987 105 V HN 0.619 nan 8.190 nan 0.000 0.436 106 V N 4.619 124.524 119.914 -0.016 0.000 2.304 106 V HA 0.364 4.484 4.120 0.000 0.000 0.269 106 V C 1.292 177.379 176.094 -0.012 0.000 1.036 106 V CA 0.281 62.573 62.300 -0.013 0.000 0.840 106 V CB 0.871 32.683 31.823 -0.019 0.000 1.036 106 V HN 0.983 nan 8.190 nan 0.000 0.466 107 G N 3.158 111.951 108.800 -0.011 0.000 2.880 107 G HA2 0.472 4.433 3.960 0.000 0.000 0.209 107 G HA3 0.472 4.433 3.960 0.000 0.000 0.209 107 G C 0.551 175.444 174.900 -0.012 0.000 1.157 107 G CA 0.565 45.656 45.100 -0.016 0.000 0.779 107 G HN 0.953 nan 8.290 nan 0.000 0.539 108 G N -0.935 107.861 108.800 -0.007 0.000 2.733 108 G HA2 0.443 4.403 3.960 0.000 0.000 0.297 108 G HA3 0.443 4.403 3.960 0.000 0.000 0.297 108 G C 0.140 175.040 174.900 -0.001 0.000 1.452 108 G CA 0.577 45.675 45.100 -0.003 0.000 0.940 108 G HN 0.475 nan 8.290 nan 0.000 0.547 109 S N -0.171 115.530 115.700 0.001 0.000 2.575 109 S HA 0.400 4.870 4.470 0.000 0.000 0.230 109 S C 1.808 176.411 174.600 0.005 0.000 1.062 109 S CA 1.042 59.244 58.200 0.003 0.000 0.913 109 S CB 0.518 63.720 63.200 0.003 0.000 0.837 109 S HN 2.559 nan 8.310 nan 0.000 0.487 110 G N 1.479 110.282 108.800 0.006 0.000 2.283 110 G HA2 0.106 4.066 3.960 0.000 0.000 0.280 110 G HA3 0.106 4.066 3.960 0.000 0.000 0.280 110 G C 1.160 176.065 174.900 0.008 0.000 1.029 110 G CA 0.655 45.759 45.100 0.007 0.000 0.840 110 G HN 1.865 nan 8.290 nan 0.000 0.505 111 G N -1.328 107.479 108.800 0.010 0.000 2.194 111 G HA2 -0.223 3.738 3.960 0.000 0.000 0.236 111 G HA3 -0.223 3.738 3.960 0.000 0.000 0.236 111 G C 0.407 175.314 174.900 0.012 0.000 0.987 111 G CA 0.819 45.926 45.100 0.012 0.000 0.635 111 G HN 0.993 nan 8.290 nan 0.000 0.520 112 E N -0.076 120.129 120.200 0.009 0.000 2.585 112 E HA 0.407 4.757 4.350 0.000 0.000 0.206 112 E C 1.902 178.505 176.600 0.006 0.000 1.007 112 E CA -0.371 56.034 56.400 0.008 0.000 1.028 112 E CB 0.511 30.215 29.700 0.006 0.000 1.087 112 E HN 0.326 nan 8.360 nan 0.000 0.455 113 L N 1.407 122.634 121.223 0.007 0.000 1.990 113 L HA -0.316 4.024 4.340 0.000 0.000 0.213 113 L C 2.446 179.317 176.870 0.001 0.000 1.072 113 L CA 2.170 57.012 54.840 0.002 0.000 0.755 113 L CB -0.366 41.695 42.059 0.004 0.000 0.889 113 L HN 0.219 nan 8.230 nan 0.000 0.432 114 Q N -0.797 119.006 119.800 0.005 0.000 2.077 114 Q HA -0.310 4.031 4.340 0.000 0.000 0.206 114 Q C 2.270 178.275 176.000 0.008 0.000 0.989 114 Q CA 2.332 58.138 55.803 0.005 0.000 0.853 114 Q CB -0.278 28.465 28.738 0.009 0.000 0.907 114 Q HN 0.731 nan 8.270 nan 0.000 0.418 115 E N -0.011 120.194 120.200 0.008 0.000 2.051 115 E HA -0.195 4.156 4.350 0.000 0.000 0.192 115 E C 2.033 178.637 176.600 0.007 0.000 0.991 115 E CA 1.226 57.631 56.400 0.008 0.000 0.799 115 E CB -0.163 29.541 29.700 0.006 0.000 0.748 115 E HN 0.480 nan 8.360 nan 0.000 0.449 116 I N 0.973 121.545 120.570 0.003 0.000 2.163 116 I HA -0.326 3.844 4.170 0.000 0.000 0.243 116 I C 2.439 178.556 176.117 0.000 0.000 1.085 116 I CA 1.040 62.340 61.300 -0.000 0.000 1.347 116 I CB -0.236 37.762 38.000 -0.003 0.000 1.044 116 I HN 0.230 nan 8.210 nan 0.000 0.408 117 L N -0.033 121.190 121.223 0.001 0.000 2.017 117 L HA -0.198 4.143 4.340 0.000 0.000 0.208 117 L C 2.772 179.665 176.870 0.039 0.000 1.073 117 L CA 1.391 56.233 54.840 0.004 0.000 0.745 117 L CB -0.622 41.435 42.059 -0.003 0.000 0.894 117 L HN 0.153 nan 8.230 nan 0.000 0.432 118 R N 0.220 120.743 120.500 0.038 0.000 2.083 118 R HA -0.160 4.180 4.340 0.000 0.000 0.237 118 R C 2.293 178.619 176.300 0.042 0.000 1.137 118 R CA 1.550 57.679 56.100 0.047 0.000 0.951 118 R CB -0.445 29.871 30.300 0.028 0.000 0.851 118 R HN 0.298 nan 8.270 nan 0.000 0.434 119 I N 0.607 121.191 120.570 0.023 0.000 2.208 119 I HA -0.306 3.864 4.170 0.000 0.000 0.245 119 I C 2.286 178.415 176.117 0.020 0.000 1.097 119 I CA 1.431 62.740 61.300 0.014 0.000 1.363 119 I CB -0.353 37.648 38.000 0.001 0.000 1.051 119 I HN 0.185 nan 8.210 nan 0.000 0.413 120 I N 0.818 121.401 120.570 0.021 0.000 2.286 120 I HA -0.328 3.842 4.170 0.000 0.000 0.248 120 I C 2.683 178.841 176.117 0.067 0.000 1.115 120 I CA 1.394 62.707 61.300 0.022 0.000 1.392 120 I CB -0.446 37.551 38.000 -0.006 0.000 1.065 120 I HN 0.267 nan 8.210 nan 0.000 0.418 121 K N 1.215 121.689 120.400 0.122 0.000 2.009 121 K HA -0.247 4.073 4.320 0.000 0.000 0.210 121 K C 1.591 178.262 176.600 0.118 0.000 1.049 121 K CA 2.155 58.576 56.287 0.222 0.000 0.929 121 K CB -0.116 32.530 32.500 0.244 0.000 0.714 121 K HN 0.231 nan 8.250 nan 0.000 0.440 122 D N 0.675 121.113 120.400 0.064 0.000 2.265 122 D HA -0.132 4.509 4.640 0.000 0.000 0.208 122 D C 1.123 177.438 176.300 0.024 0.000 0.977 122 D CA 1.186 55.204 54.000 0.031 0.000 0.871 122 D CB 0.096 40.905 40.800 0.015 0.000 0.925 122 D HN 0.421 nan 8.370 nan 0.000 0.485 123 K N -0.211 120.204 120.400 0.026 0.000 2.358 123 K HA 0.121 4.441 4.320 0.000 0.000 0.200 123 K C 0.393 177.009 176.600 0.026 0.000 1.030 123 K CA -0.474 55.819 56.287 0.011 0.000 1.097 123 K CB 0.882 33.374 32.500 -0.015 0.000 0.862 123 K HN -0.003 nan 8.250 nan 0.000 0.534 124 L N 2.903 124.160 121.223 0.057 0.000 2.369 124 L HA 0.086 4.426 4.340 0.000 0.000 0.279 124 L C -0.169 176.741 176.870 0.066 0.000 1.108 124 L CA 0.169 55.052 54.840 0.073 0.000 0.852 124 L CB 0.250 42.388 42.059 0.132 0.000 1.169 124 L HN -0.071 nan 8.230 nan 0.000 0.452 125 K N 5.853 126.283 120.400 0.050 0.000 2.319 125 K HA 0.194 4.514 4.320 0.000 0.000 0.265 125 K C -2.209 174.423 176.600 0.053 0.000 1.000 125 K CA -1.405 54.908 56.287 0.042 0.000 0.943 125 K CB 0.002 32.524 32.500 0.036 0.000 0.950 125 K HN 0.453 nan 8.250 nan 0.000 0.485 126 P HA -0.046 nan 4.420 nan 0.000 0.265 126 P C 0.385 177.714 177.300 0.047 0.000 1.193 126 P CA 0.775 63.901 63.100 0.043 0.000 0.765 126 P CB 0.557 32.273 31.700 0.026 0.000 0.823 127 G N 1.795 110.630 108.800 0.058 0.000 2.179 127 G HA2 -0.170 3.791 3.960 0.000 0.000 0.260 127 G HA3 -0.170 3.791 3.960 0.000 0.000 0.260 127 G C 0.634 175.569 174.900 0.059 0.000 0.977 127 G CA -0.201 44.932 45.100 0.055 0.000 0.641 127 G HN 0.888 nan 8.290 nan 0.000 0.533 128 G N -0.519 108.324 108.800 0.071 0.000 2.569 128 G HA2 0.575 4.535 3.960 0.000 0.000 0.249 128 G HA3 0.575 4.535 3.960 0.000 0.000 0.249 128 G C 0.002 174.934 174.900 0.053 0.000 1.216 128 G CA -0.377 44.759 45.100 0.060 0.000 0.845 128 G HN 0.540 nan 8.290 nan 0.000 0.568 129 R N -0.361 120.153 120.500 0.023 0.000 2.562 129 R HA 0.559 4.900 4.340 0.000 0.000 0.298 129 R C -0.508 175.768 176.300 -0.040 0.000 0.961 129 R CA -0.508 55.593 56.100 0.002 0.000 0.881 129 R CB 2.202 32.510 30.300 0.013 0.000 1.159 129 R HN 0.399 nan 8.270 nan 0.000 0.450 130 I N 3.866 124.380 120.570 -0.094 0.000 2.465 130 I HA 0.463 4.633 4.170 0.000 0.000 0.291 130 I C -0.683 175.399 176.117 -0.058 0.000 1.014 130 I CA -0.745 60.480 61.300 -0.125 0.000 1.093 130 I CB 1.756 39.585 38.000 -0.285 0.000 1.267 130 I HN 0.430 nan 8.210 nan 0.000 0.431 131 I N 6.492 127.044 120.570 -0.030 0.000 2.500 131 I HA 0.332 4.502 4.170 0.000 0.000 0.286 131 I C -0.747 175.366 176.117 -0.006 0.000 1.063 131 I CA -0.628 60.680 61.300 0.014 0.000 1.062 131 I CB 2.083 40.088 38.000 0.007 0.000 1.223 131 I HN 0.134 nan 8.210 nan 0.000 0.435 132 V N 4.608 124.522 119.914 -0.000 0.000 2.398 132 V HA 0.394 4.514 4.120 0.000 0.000 0.286 132 V C 0.171 176.269 176.094 0.005 0.000 1.026 132 V CA -0.472 61.822 62.300 -0.010 0.000 0.868 132 V CB 1.664 33.473 31.823 -0.024 0.000 0.982 132 V HN 0.692 nan 8.190 nan 0.000 0.443 133 T N 4.775 119.328 114.554 -0.003 0.000 2.728 133 T HA 0.629 4.979 4.350 0.000 0.000 0.296 133 T C 0.121 174.820 174.700 -0.000 0.000 0.940 133 T CA -0.169 61.929 62.100 -0.002 0.000 1.013 133 T CB 1.069 69.928 68.868 -0.015 0.000 0.912 133 T HN 0.891 nan 8.240 nan 0.000 0.484 134 A N 3.407 126.231 122.820 0.007 0.000 2.304 134 A HA 0.680 5.001 4.320 0.000 0.000 0.314 134 A C 0.915 178.505 177.584 0.010 0.000 1.187 134 A CA -0.906 51.137 52.037 0.010 0.000 0.810 134 A CB 0.305 19.315 19.000 0.017 0.000 1.183 134 A HN 0.995 nan 8.150 nan 0.000 0.487 135 I N 0.278 120.852 120.570 0.007 0.000 3.939 135 I HA 0.356 4.527 4.170 0.000 0.000 0.313 135 I C -0.301 175.822 176.117 0.010 0.000 1.274 135 I CA 0.024 61.328 61.300 0.005 0.000 1.301 135 I CB -0.019 37.981 38.000 -0.001 0.000 1.105 135 I HN 0.351 nan 8.210 nan 0.000 0.427 136 L N 2.068 123.300 121.223 0.014 0.000 2.312 136 L HA 0.213 4.553 4.340 0.000 0.000 0.281 136 L C 1.143 178.031 176.870 0.029 0.000 1.070 136 L CA -0.542 54.308 54.840 0.018 0.000 0.805 136 L CB 1.963 44.033 42.059 0.019 0.000 1.174 136 L HN 0.205 nan 8.230 nan 0.000 0.434 137 L N 2.678 123.916 121.223 0.026 0.000 2.079 137 L HA -0.205 4.136 4.340 0.000 0.000 0.210 137 L C 2.068 178.977 176.870 0.065 0.000 1.081 137 L CA 1.980 56.841 54.840 0.035 0.000 0.752 137 L CB -0.376 41.691 42.059 0.014 0.000 0.896 137 L HN 0.633 nan 8.230 nan 0.000 0.433 138 E N -0.645 119.588 120.200 0.056 0.000 2.077 138 E HA -0.152 4.198 4.350 0.000 0.000 0.193 138 E C 2.075 178.755 176.600 0.132 0.000 0.989 138 E CA 1.848 58.303 56.400 0.093 0.000 0.800 138 E CB -0.710 29.025 29.700 0.058 0.000 0.746 138 E HN 0.519 nan 8.360 nan 0.000 0.452 139 T N 0.966 115.567 114.554 0.079 0.000 2.788 139 T HA -0.141 4.209 4.350 0.000 0.000 0.268 139 T C 1.591 176.327 174.700 0.058 0.000 1.044 139 T CA 1.383 63.518 62.100 0.058 0.000 1.139 139 T CB -0.149 68.738 68.868 0.033 0.000 0.867 139 T HN 0.117 nan 8.240 nan 0.000 0.454 140 K N 0.330 120.773 120.400 0.073 0.000 2.057 140 K HA -0.033 4.287 4.320 0.000 0.000 0.207 140 K C 1.980 178.629 176.600 0.081 0.000 1.049 140 K CA 1.276 57.602 56.287 0.064 0.000 0.931 140 K CB -0.338 32.204 32.500 0.069 0.000 0.714 140 K HN 0.291 nan 8.250 nan 0.000 0.440 141 F N 2.439 122.385 119.950 -0.007 0.000 2.113 141 F HA -0.150 4.377 4.527 0.000 0.000 0.297 141 F C 1.861 177.657 175.800 -0.007 0.000 1.103 141 F CA 1.544 59.540 58.000 -0.007 0.000 1.248 141 F CB -0.016 38.981 39.000 -0.005 0.000 0.999 141 F HN -0.012 nan 8.300 nan 0.000 0.475 142 E N 0.851 121.065 120.200 0.023 0.000 2.106 142 E HA -0.034 4.316 4.350 0.000 0.000 0.192 142 E C 1.366 177.892 176.600 -0.125 0.000 0.984 142 E CA 0.533 56.884 56.400 -0.081 0.000 0.806 142 E CB -0.375 29.363 29.700 0.064 0.000 0.750 142 E HN 0.444 nan 8.360 nan 0.000 0.458 146 C N 1.492 120.717 119.300 -0.124 0.000 2.413 146 C HA -0.069 4.392 4.460 0.000 0.000 0.277 146 C C 2.479 177.475 174.990 0.010 0.000 1.228 146 C CA 1.425 60.414 59.018 -0.048 0.000 1.731 146 C CB -1.068 26.648 27.740 -0.039 0.000 2.042 146 C HN 0.474 nan 8.230 nan 0.000 0.468 147 L N -0.270 120.955 121.223 0.004 0.000 2.046 147 L HA -0.152 4.188 4.340 0.000 0.000 0.208 147 L C 2.841 179.817 176.870 0.176 0.000 1.077 147 L CA 1.487 56.392 54.840 0.109 0.000 0.747 147 L CB -0.715 41.318 42.059 -0.044 0.000 0.896 147 L HN 0.325 nan 8.230 nan 0.000 0.432 148 R N 0.135 120.661 120.500 0.044 0.000 2.080 148 R HA -0.173 4.168 4.340 0.000 0.000 0.236 148 R C 1.936 178.244 176.300 0.013 0.000 1.137 148 R CA 1.838 57.950 56.100 0.021 0.000 0.943 148 R CB -0.319 29.960 30.300 -0.035 0.000 0.846 148 R HN 0.325 nan 8.270 nan 0.000 0.431 149 D N 0.407 120.806 120.400 -0.001 0.000 2.221 149 D HA -0.135 4.505 4.640 0.000 0.000 0.204 149 D C 1.400 177.698 176.300 -0.004 0.000 0.982 149 D CA 1.022 55.016 54.000 -0.009 0.000 0.857 149 D CB 0.012 40.804 40.800 -0.015 0.000 0.934 149 D HN 0.257 nan 8.370 nan 0.000 0.475 150 L N -0.792 120.454 121.223 0.039 0.000 2.612 150 L HA 0.225 4.565 4.340 0.000 0.000 0.230 150 L C 1.348 178.108 176.870 -0.183 0.000 1.140 150 L CA 0.205 55.050 54.840 0.007 0.000 0.896 150 L CB -0.057 42.112 42.059 0.183 0.000 1.065 150 L HN 0.101 nan 8.230 nan 0.000 0.447 151 G N -0.289 108.431 108.800 -0.133 0.000 2.141 151 G HA2 -0.289 3.672 3.960 0.000 0.000 0.242 151 G HA3 -0.289 3.672 3.960 0.000 0.000 0.242 151 G C 0.059 174.799 174.900 -0.268 0.000 0.982 151 G CA -0.348 44.621 45.100 -0.218 0.000 0.662 151 G HN 0.207 nan 8.290 nan 0.000 0.527 152 F N 0.527 120.454 119.950 -0.038 0.000 2.380 152 F HA 0.529 5.056 4.527 0.000 0.000 0.321 152 F C 0.724 176.492 175.800 -0.052 0.000 1.103 152 F CA -0.744 57.233 58.000 -0.040 0.000 1.067 152 F CB 0.892 39.867 39.000 -0.042 0.000 1.265 152 F HN -0.032 nan 8.300 nan 0.000 0.517 153 D N 1.861 122.363 120.400 0.170 0.000 2.280 153 D HA 0.312 4.952 4.640 0.000 0.000 0.243 153 D C -1.019 175.284 176.300 0.004 0.000 1.129 153 D CA -0.051 53.980 54.000 0.052 0.000 0.848 153 D CB 1.286 42.105 40.800 0.033 0.000 1.107 153 D HN 0.331 nan 8.370 nan 0.000 0.471 154 V N 2.023 121.901 119.914 -0.060 0.000 2.547 154 V HA 0.673 4.793 4.120 0.000 0.000 0.299 154 V C -0.228 175.708 176.094 -0.264 0.000 1.040 154 V CA -0.860 61.342 62.300 -0.164 0.000 0.913 154 V CB 1.842 33.590 31.823 -0.125 0.000 0.992 154 V HN 0.476 nan 8.190 nan 0.000 0.449 155 N N 2.494 120.892 118.700 -0.504 0.000 2.321 155 N HA 0.680 5.420 4.740 0.000 0.000 0.290 155 N C -1.611 173.574 175.510 -0.542 0.000 1.212 155 N CA -0.416 52.279 53.050 -0.591 0.000 0.767 155 N CB 2.982 40.907 38.487 -0.937 0.000 1.494 155 N HN 0.971 nan 8.380 nan 0.000 0.479 156 I N 0.222 120.661 120.570 -0.219 0.000 2.607 156 I HA 0.366 4.537 4.170 0.000 0.000 0.290 156 I C -1.321 174.848 176.117 0.087 0.000 1.129 156 I CA -0.206 61.075 61.300 -0.031 0.000 1.042 156 I CB 1.940 39.921 38.000 -0.030 0.000 1.242 156 I HN 0.330 nan 8.210 nan 0.000 0.421 157 T N 5.689 120.342 114.554 0.165 0.000 2.848 157 T HA 0.348 4.698 4.350 0.000 0.000 0.285 157 T C -1.036 173.709 174.700 0.076 0.000 0.995 157 T CA -0.411 61.765 62.100 0.126 0.000 0.970 157 T CB 1.623 70.581 68.868 0.149 0.000 0.976 157 T HN 0.635 nan 8.240 nan 0.000 0.441 158 E N 3.011 123.240 120.200 0.048 0.000 2.171 158 E HA 0.590 4.941 4.350 0.000 0.000 0.271 158 E C -1.206 175.407 176.600 0.021 0.000 0.916 158 E CA -0.693 55.726 56.400 0.032 0.000 0.774 158 E CB 0.828 30.544 29.700 0.027 0.000 1.128 158 E HN 0.474 nan 8.360 nan 0.000 0.403 159 L N 4.238 125.469 121.223 0.013 0.000 2.313 159 L HA 0.472 4.812 4.340 0.000 0.000 0.283 159 L C -0.342 176.529 176.870 0.003 0.000 1.013 159 L CA -0.847 53.996 54.840 0.005 0.000 0.816 159 L CB 1.604 43.661 42.059 -0.002 0.000 1.236 159 L HN 0.491 nan 8.230 nan 0.000 0.419 160 N N 4.651 123.353 118.700 0.002 0.000 2.518 160 N HA 0.511 5.251 4.740 0.000 0.000 0.254 160 N C -0.971 174.538 175.510 -0.001 0.000 0.979 160 N CA -0.302 52.748 53.050 0.001 0.000 0.930 160 N CB 2.110 40.599 38.487 0.003 0.000 1.152 160 N HN 0.428 nan 8.380 nan 0.000 0.505 161 I N 1.476 122.044 120.570 -0.003 0.000 2.412 161 I HA 0.556 4.726 4.170 0.000 0.000 0.296 161 I C 0.107 176.222 176.117 -0.003 0.000 0.987 161 I CA -0.733 60.565 61.300 -0.004 0.000 1.180 161 I CB 1.816 39.812 38.000 -0.008 0.000 1.340 161 I HN 0.326 nan 8.210 nan 0.000 0.455 162 A N 6.424 129.243 122.820 -0.002 0.000 2.374 162 A HA 0.825 5.145 4.320 0.000 0.000 0.305 162 A C -0.676 176.907 177.584 -0.001 0.000 1.053 162 A CA -0.709 51.327 52.037 -0.001 0.000 0.726 162 A CB 1.201 20.201 19.000 -0.000 0.000 1.229 162 A HN 0.741 nan 8.150 nan 0.000 0.431 163 R N 1.069 121.569 120.500 -0.000 0.000 2.670 163 R HA 0.577 4.917 4.340 0.000 0.000 0.289 163 R C 0.274 176.575 176.300 0.002 0.000 0.965 163 R CA -0.674 55.426 56.100 0.001 0.000 0.899 163 R CB 2.218 32.519 30.300 0.002 0.000 1.173 163 R HN 0.848 nan 8.270 nan 0.000 0.456 164 G N 1.611 110.413 108.800 0.003 0.000 2.361 164 G HA2 0.184 4.144 3.960 0.000 0.000 0.260 164 G HA3 0.184 4.144 3.960 0.000 0.000 0.260 164 G C -0.402 174.500 174.900 0.004 0.000 1.261 164 G CA -0.189 44.913 45.100 0.003 0.000 0.897 164 G HN 0.275 nan 8.290 nan 0.000 0.499 165 R N 2.143 122.645 120.500 0.004 0.000 2.337 165 R HA 0.510 4.850 4.340 0.000 0.000 0.319 165 R C 0.363 176.665 176.300 0.004 0.000 0.954 165 R CA -0.523 55.580 56.100 0.004 0.000 0.840 165 R CB 1.025 31.328 30.300 0.004 0.000 1.164 165 R HN 0.532 nan 8.270 nan 0.000 0.472 166 A N 5.617 128.439 122.820 0.004 0.000 2.897 166 A HA 0.148 4.468 4.320 0.000 0.000 0.287 166 A C -0.493 177.094 177.584 0.004 0.000 1.748 166 A CA -0.128 51.911 52.037 0.004 0.000 1.397 166 A CB -0.546 18.457 19.000 0.004 0.000 1.049 166 A HN 0.536 nan 8.150 nan 0.000 0.592 167 L N 2.725 123.950 121.223 0.003 0.000 2.389 167 L HA 0.216 4.557 4.340 0.000 0.000 0.265 167 L C -0.481 176.391 176.870 0.003 0.000 1.167 167 L CA -0.294 54.548 54.840 0.003 0.000 1.045 167 L CB -0.856 41.205 42.059 0.003 0.000 1.351 167 L HN 0.618 nan 8.230 nan 0.000 0.419 168 D N 3.884 124.286 120.400 0.003 0.000 3.323 168 D HA -0.258 4.382 4.640 0.000 0.000 0.198 168 D C 1.197 177.499 176.300 0.002 0.000 1.187 168 D CA 1.221 55.222 54.000 0.002 0.000 0.932 168 D CB -0.091 40.710 40.800 0.002 0.000 0.814 168 D HN 0.819 nan 8.370 nan 0.000 0.397 169 R N -0.780 119.721 120.500 0.002 0.000 1.212 169 R HA -0.079 4.261 4.340 0.000 0.000 0.053 169 R C 0.728 177.029 176.300 0.002 0.000 0.944 169 R CA 0.429 56.530 56.100 0.002 0.000 1.972 169 R CB -1.188 29.113 30.300 0.002 0.000 0.328 169 R HN 0.576 nan 8.270 nan 0.000 0.719 170 G N 0.515 109.316 108.800 0.002 0.000 3.217 170 G HA2 0.693 4.653 3.960 0.000 0.000 0.213 170 G HA3 0.693 4.653 3.960 0.000 0.000 0.213 170 G C -0.887 174.014 174.900 0.002 0.000 1.294 170 G CA 0.215 45.316 45.100 0.002 0.000 0.987 170 G HN 0.269 nan 8.290 nan 0.000 0.584 175 S N 5.114 120.814 115.700 -0.000 0.000 2.617 175 S HA 0.793 5.263 4.470 0.000 0.000 0.269 175 S C -0.226 174.373 174.600 -0.003 0.000 1.292 175 S CA -0.809 57.391 58.200 -0.001 0.000 1.010 175 S CB 1.566 64.765 63.200 -0.001 0.000 0.944 175 S HN 0.698 nan 8.310 nan 0.000 0.536 176 R N 0.892 121.390 120.500 -0.004 0.000 2.732 176 R HA 0.428 4.768 4.340 0.000 0.000 0.278 176 R C -0.570 175.727 176.300 -0.006 0.000 0.976 176 R CA -0.963 55.133 56.100 -0.006 0.000 0.963 176 R CB 0.662 30.956 30.300 -0.010 0.000 1.150 176 R HN 0.622 nan 8.270 nan 0.000 0.478 177 N N 3.294 121.990 118.700 -0.006 0.000 2.407 177 N HA 0.043 4.784 4.740 0.000 0.000 0.250 177 N C -2.152 173.356 175.510 -0.005 0.000 1.236 177 N CA -0.666 52.381 53.050 -0.005 0.000 0.879 177 N CB 0.104 38.588 38.487 -0.005 0.000 1.088 177 N HN 0.346 nan 8.380 nan 0.000 0.450 178 P HA 0.089 nan 4.420 nan 0.000 0.269 178 P C -0.654 176.646 177.300 0.001 0.000 1.209 178 P CA -0.065 63.035 63.100 0.001 0.000 0.776 178 P CB 0.782 32.485 31.700 0.004 0.000 0.876 179 V N 1.782 121.697 119.914 0.001 0.000 2.638 179 V HA 0.611 4.731 4.120 0.000 0.000 0.306 179 V C 0.094 176.194 176.094 0.009 0.000 1.052 179 V CA -0.841 61.459 62.300 0.001 0.000 0.885 179 V CB 1.843 33.661 31.823 -0.009 0.000 0.999 179 V HN 0.796 nan 8.190 nan 0.000 0.424 180 A N 5.226 128.056 122.820 0.016 0.000 2.325 180 A HA 0.934 5.255 4.320 0.000 0.000 0.333 180 A C -0.948 176.658 177.584 0.038 0.000 1.155 180 A CA -0.578 51.477 52.037 0.030 0.000 0.814 180 A CB 0.979 19.998 19.000 0.032 0.000 1.206 180 A HN 0.799 nan 8.150 nan 0.000 0.482 181 L N 2.665 123.929 121.223 0.068 0.000 2.316 181 L HA 0.407 4.748 4.340 0.000 0.000 0.280 181 L C -1.294 175.687 176.870 0.184 0.000 1.006 181 L CA -0.455 54.446 54.840 0.101 0.000 0.836 181 L CB 1.348 43.454 42.059 0.079 0.000 1.221 181 L HN 0.549 nan 8.230 nan 0.000 0.418 182 I N 4.641 125.276 120.570 0.109 0.000 2.312 182 I HA 0.300 4.471 4.170 0.000 0.000 0.290 182 I C -0.361 175.794 176.117 0.063 0.000 1.008 182 I CA -0.214 61.104 61.300 0.030 0.000 1.226 182 I CB 0.546 38.526 38.000 -0.034 0.000 1.371 182 I HN 0.323 nan 8.210 nan 0.000 0.468 183 Y N 2.880 123.140 120.300 -0.066 0.000 2.545 183 Y HA 0.872 5.422 4.550 0.000 0.000 0.348 183 Y C 0.020 175.865 175.900 -0.092 0.000 1.002 183 Y CA -1.240 56.809 58.100 -0.085 0.000 1.039 183 Y CB 0.956 39.380 38.460 -0.061 0.000 1.271 183 Y HN 0.534 nan 8.280 nan 0.000 0.467 184 T N -0.668 113.847 114.554 -0.066 0.000 2.912 184 T HA 0.805 5.156 4.350 0.000 0.000 0.280 184 T C 0.498 175.220 174.700 0.037 0.000 0.989 184 T CA -0.049 61.981 62.100 -0.116 0.000 0.995 184 T CB 0.945 69.599 68.868 -0.356 0.000 1.077 184 T HN 2.158 nan 8.240 nan 0.000 0.531 185 G N -0.336 108.515 108.800 0.086 0.000 2.698 185 G HA2 0.128 4.088 3.960 0.000 0.000 0.225 185 G HA3 0.128 4.088 3.960 0.000 0.000 0.225 185 G C -0.784 174.165 174.900 0.081 0.000 1.345 185 G CA -0.413 44.758 45.100 0.118 0.000 0.871 185 G HN 1.363 nan 8.290 nan 0.000 0.540 186 V N 0.000 119.962 119.914 0.080 0.000 2.409 186 V HA 0.000 4.120 4.120 0.000 0.000 0.244 186 V CA 0.000 62.339 62.300 0.065 0.000 1.235 186 V CB 0.000 31.849 31.823 0.043 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556