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 1l3b_1_E 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 0.000 176.178 176.117 0.102 0.000 1.063 2 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 2 I CB 0.000 37.862 38.000 -0.230 0.000 1.214 3 P HA 0.279 nan 4.420 nan 0.000 0.272 3 P C -0.029 177.406 177.300 0.225 0.000 1.240 3 P CA -0.069 63.103 63.100 0.121 0.000 0.791 3 P CB 1.184 32.925 31.700 0.070 0.000 0.978 4 D N 0.558 121.068 120.400 0.184 0.000 2.127 4 D HA -0.233 4.407 4.640 0.000 0.000 0.190 4 D C 1.307 177.752 176.300 0.241 0.000 1.000 4 D CA 2.226 56.347 54.000 0.201 0.000 0.839 4 D CB -0.883 39.968 40.800 0.084 0.000 0.955 4 D HN 0.584 nan 8.370 nan 0.000 0.446 5 D N 0.424 120.908 120.400 0.140 0.000 2.354 5 D HA -0.161 4.479 4.640 0.000 0.000 0.216 5 D C 0.943 177.305 176.300 0.103 0.000 0.970 5 D CA 0.733 54.798 54.000 0.107 0.000 0.905 5 D CB -0.541 40.296 40.800 0.062 0.000 0.903 5 D HN 0.329 nan 8.370 nan 0.000 0.508 6 E N -1.183 119.081 120.200 0.107 0.000 2.437 6 E HA 0.128 4.478 4.350 0.000 0.000 0.189 6 E C -0.523 176.021 176.600 -0.093 0.000 1.054 6 E CA -0.277 56.124 56.400 0.002 0.000 0.874 6 E CB 0.115 29.790 29.700 -0.041 0.000 1.011 6 E HN 0.291 nan 8.360 nan 0.000 0.474 7 F N 0.264 120.248 119.950 0.057 0.000 2.492 7 F HA 0.387 4.914 4.527 0.000 0.000 0.327 7 F C 0.415 176.237 175.800 0.037 0.000 1.079 7 F CA -0.950 57.082 58.000 0.053 0.000 0.967 7 F CB 1.194 40.211 39.000 0.028 0.000 1.169 7 F HN -0.194 nan 8.300 nan 0.000 0.472 8 I N 3.679 124.394 120.570 0.241 0.000 2.363 8 I HA 0.156 4.326 4.170 0.000 0.000 0.292 8 I C -0.507 175.693 176.117 0.140 0.000 1.075 8 I CA -0.298 61.086 61.300 0.140 0.000 1.333 8 I CB 0.282 38.341 38.000 0.099 0.000 1.415 8 I HN 0.439 nan 8.210 nan 0.000 0.502 9 K N 5.612 126.072 120.400 0.100 0.000 2.183 9 K HA 0.327 4.647 4.320 0.000 0.000 0.274 9 K C -0.342 176.285 176.600 0.044 0.000 1.009 9 K CA -0.769 55.557 56.287 0.066 0.000 0.888 9 K CB 1.330 33.861 32.500 0.053 0.000 1.078 9 K HN 0.435 nan 8.250 nan 0.000 0.459 10 N N 3.316 122.036 118.700 0.033 0.000 2.430 10 N HA 0.184 4.924 4.740 0.000 0.000 0.292 10 N C -1.780 173.740 175.510 0.016 0.000 1.051 10 N CA -2.002 51.063 53.050 0.024 0.000 0.917 10 N CB 1.458 39.959 38.487 0.023 0.000 1.164 10 N HN 0.347 nan 8.380 nan 0.000 0.484 11 P HA -0.069 nan 4.420 nan 0.000 0.231 11 P C 0.699 178.003 177.300 0.007 0.000 1.158 11 P CA 0.897 64.003 63.100 0.010 0.000 0.763 11 P CB 0.350 32.055 31.700 0.010 0.000 0.805 12 S N -2.088 113.617 115.700 0.007 0.000 2.526 12 S HA 0.159 4.629 4.470 0.000 0.000 0.220 12 S C 0.539 175.141 174.600 0.003 0.000 1.017 12 S CA -0.297 57.906 58.200 0.005 0.000 0.930 12 S CB -0.190 63.014 63.200 0.006 0.000 0.856 12 S HN -0.113 nan 8.310 nan 0.000 0.497 13 V N 4.572 124.487 119.914 0.003 0.000 2.459 13 V HA 0.542 4.662 4.120 0.000 0.000 0.295 13 V C -2.000 174.088 176.094 -0.011 0.000 1.029 13 V CA -1.970 60.328 62.300 -0.003 0.000 0.874 13 V CB 1.565 33.389 31.823 0.002 0.000 0.985 13 V HN 0.307 nan 8.190 nan 0.000 0.438 14 P HA 0.505 nan 4.420 nan 0.000 0.277 14 P C 0.276 177.546 177.300 -0.051 0.000 1.276 14 P CA 0.620 63.703 63.100 -0.029 0.000 0.788 14 P CB 0.869 32.554 31.700 -0.026 0.000 1.114 15 G N -0.583 108.177 108.800 -0.066 0.000 2.698 15 G HA2 -0.082 3.878 3.960 0.000 0.000 0.225 15 G HA3 -0.082 3.878 3.960 0.000 0.000 0.225 15 G C -2.814 172.012 174.900 -0.124 0.000 1.345 15 G CA -0.439 44.593 45.100 -0.114 0.000 0.871 15 G HN 0.713 nan 8.290 nan 0.000 0.540 16 P HA 0.382 nan 4.420 nan 0.000 0.274 16 P C 0.234 177.380 177.300 -0.257 0.000 1.246 16 P CA 0.032 62.900 63.100 -0.387 0.000 0.795 16 P CB 0.407 31.590 31.700 -0.862 0.000 1.006 17 T N 0.919 115.324 114.554 -0.248 0.000 2.916 17 T HA 0.300 4.650 4.350 0.000 0.000 0.303 17 T C 0.859 175.484 174.700 -0.124 0.000 1.025 17 T CA 0.008 62.019 62.100 -0.148 0.000 1.142 17 T CB 0.178 68.973 68.868 -0.122 0.000 0.947 17 T HN 0.573 nan 8.240 nan 0.000 0.544 21 V N 1.293 121.191 119.914 -0.026 0.000 2.488 21 V HA -0.069 4.051 4.120 0.000 0.000 0.246 21 V C 2.013 178.082 176.094 -0.041 0.000 1.046 21 V CA 1.786 64.065 62.300 -0.034 0.000 1.053 21 V CB -0.295 31.507 31.823 -0.035 0.000 0.679 21 V HN 0.143 nan 8.190 nan 0.000 0.458 22 R N -0.868 119.609 120.500 -0.038 0.000 2.092 22 R HA -0.172 4.168 4.340 0.000 0.000 0.231 22 R C 2.400 178.681 176.300 -0.033 0.000 1.119 22 R CA 1.624 57.701 56.100 -0.037 0.000 0.970 22 R CB -0.833 29.450 30.300 -0.029 0.000 0.864 22 R HN 0.539 nan 8.270 nan 0.000 0.440 23 C N 0.712 119.995 119.300 -0.027 0.000 2.432 23 C HA -0.067 4.393 4.460 0.000 0.000 0.277 23 C C 2.498 177.462 174.990 -0.044 0.000 1.249 23 C CA 0.535 59.537 59.018 -0.028 0.000 1.725 23 C CB -0.904 26.824 27.740 -0.020 0.000 2.028 23 C HN 0.440 nan 8.230 nan 0.000 0.477 24 L N 1.080 122.271 121.223 -0.053 0.000 2.046 24 L HA 0.143 4.483 4.340 0.000 0.000 0.208 24 L C 1.369 178.178 176.870 -0.101 0.000 1.077 24 L CA 1.507 56.300 54.840 -0.079 0.000 0.747 24 L CB -0.704 41.306 42.059 -0.081 0.000 0.896 24 L HN 0.323 nan 8.230 nan 0.000 0.432 28 L N 2.102 123.240 121.223 -0.143 0.000 2.156 28 L HA 0.133 4.473 4.340 0.000 0.000 0.208 28 L C 2.812 179.626 176.870 -0.094 0.000 1.095 28 L CA 1.715 56.444 54.840 -0.184 0.000 0.770 28 L CB -0.458 41.396 42.059 -0.341 0.000 0.914 28 L HN 0.564 nan 8.230 nan 0.000 0.439 29 A N -0.555 122.223 122.820 -0.070 0.000 2.119 29 A HA -0.118 4.202 4.320 0.000 0.000 0.217 29 A C 0.846 178.417 177.584 -0.022 0.000 1.153 29 A CA 0.182 52.197 52.037 -0.036 0.000 0.692 29 A CB -0.304 18.678 19.000 -0.031 0.000 0.799 29 A HN 0.526 nan 8.150 nan 0.000 0.458 30 E N -0.777 119.406 120.200 -0.027 0.000 2.160 30 E HA -0.166 4.184 4.350 0.000 0.000 0.180 30 E C -2.252 174.344 176.600 -0.008 0.000 1.452 30 E CA 0.143 56.533 56.400 -0.016 0.000 0.683 30 E CB -1.698 27.997 29.700 -0.008 0.000 1.072 30 E HN 0.467 nan 8.360 nan 0.000 0.332 31 P HA 0.095 nan 4.420 nan 0.000 0.265 31 P C 0.248 177.548 177.300 -0.001 0.000 1.193 31 P CA 0.295 63.393 63.100 -0.004 0.000 0.765 31 P CB 0.974 32.670 31.700 -0.007 0.000 0.823 32 G N 1.998 110.800 108.800 0.003 0.000 2.482 32 G HA2 0.243 4.203 3.960 0.000 0.000 0.317 32 G HA3 0.243 4.203 3.960 0.000 0.000 0.317 32 G C 0.444 175.346 174.900 0.004 0.000 1.241 32 G CA -0.557 44.546 45.100 0.005 0.000 0.967 32 G HN 0.157 nan 8.290 nan 0.000 0.482 33 K N 0.524 120.926 120.400 0.003 0.000 2.360 33 K HA -0.066 4.254 4.320 0.000 0.000 0.201 33 K C 1.579 178.182 176.600 0.004 0.000 1.046 33 K CA 0.846 57.134 56.287 0.002 0.000 0.945 33 K CB 0.087 32.587 32.500 0.000 0.000 0.750 33 K HN 0.677 nan 8.250 nan 0.000 0.464 34 N N 0.336 119.041 118.700 0.009 0.000 2.415 34 N HA -0.042 4.698 4.740 0.000 0.000 0.174 34 N C -0.129 175.393 175.510 0.020 0.000 1.048 34 N CA -0.124 52.934 53.050 0.013 0.000 0.895 34 N CB 0.115 38.610 38.487 0.015 0.000 1.036 34 N HN 0.005 nan 8.380 nan 0.000 0.449 35 D N 2.141 122.554 120.400 0.021 0.000 2.525 35 D HA 0.032 4.672 4.640 0.000 0.000 0.235 35 D C -0.020 176.304 176.300 0.040 0.000 1.137 35 D CA 0.412 54.429 54.000 0.029 0.000 0.868 35 D CB 1.794 42.609 40.800 0.024 0.000 1.180 35 D HN -0.160 nan 8.370 nan 0.000 0.465 36 V N 1.951 121.903 119.914 0.064 0.000 2.350 36 V HA 0.556 4.676 4.120 0.000 0.000 0.276 36 V C 0.553 176.718 176.094 0.119 0.000 1.028 36 V CA -0.547 61.819 62.300 0.110 0.000 0.860 36 V CB 1.101 33.019 31.823 0.159 0.000 0.990 36 V HN 0.671 nan 8.190 nan 0.000 0.453 37 A N 4.493 127.386 122.820 0.122 0.000 2.346 37 A HA 0.955 5.275 4.320 0.000 0.000 0.313 37 A C -0.851 176.843 177.584 0.183 0.000 1.140 37 A CA -0.750 51.353 52.037 0.110 0.000 0.826 37 A CB 2.193 21.226 19.000 0.054 0.000 1.332 37 A HN 1.059 nan 8.150 nan 0.000 0.457 38 V N 0.636 120.626 119.914 0.127 0.000 2.668 38 V HA 0.584 4.704 4.120 0.000 0.000 0.304 38 V C -2.037 174.098 176.094 0.069 0.000 1.071 38 V CA -0.516 61.865 62.300 0.136 0.000 0.894 38 V CB 1.884 33.763 31.823 0.093 0.000 1.008 38 V HN 0.972 nan 8.190 nan 0.000 0.425 39 D N 4.987 125.425 120.400 0.064 0.000 2.381 39 D HA 0.470 5.110 4.640 0.000 0.000 0.235 39 D C -0.730 175.587 176.300 0.029 0.000 1.068 39 D CA -0.057 53.962 54.000 0.032 0.000 0.832 39 D CB 1.899 42.713 40.800 0.023 0.000 1.101 39 D HN 0.396 nan 8.370 nan 0.000 0.515 40 V N 3.664 123.587 119.914 0.015 0.000 2.406 40 V HA 0.580 4.700 4.120 0.000 0.000 0.272 40 V C 1.183 177.279 176.094 0.003 0.000 1.043 40 V CA 0.062 62.369 62.300 0.011 0.000 0.915 40 V CB 0.908 32.733 31.823 0.005 0.000 0.988 40 V HN 0.894 nan 8.190 nan 0.000 0.466 41 G N 3.923 112.726 108.800 0.005 0.000 2.341 41 G HA2 -0.242 3.719 3.960 0.000 0.000 0.278 41 G HA3 -0.242 3.719 3.960 0.000 0.000 0.278 41 G C 0.762 175.656 174.900 -0.009 0.000 1.111 41 G CA 0.103 45.202 45.100 -0.002 0.000 0.982 41 G HN 1.307 nan 8.290 nan 0.000 0.502 42 C N -1.243 118.055 119.300 -0.002 0.000 2.401 42 C HA 0.323 4.783 4.460 0.000 0.000 0.286 42 C C 2.985 177.960 174.990 -0.026 0.000 1.332 42 C CA 0.824 59.837 59.018 -0.008 0.000 1.795 42 C CB -1.416 26.328 27.740 0.008 0.000 1.922 42 C HN 2.515 nan 8.230 nan 0.000 0.520 43 G N 1.025 109.812 108.800 -0.023 0.000 2.686 43 G HA2 -0.390 3.570 3.960 0.000 0.000 0.329 43 G HA3 -0.390 3.570 3.960 0.000 0.000 0.329 43 G C 0.899 175.779 174.900 -0.033 0.000 1.187 43 G CA 1.404 46.483 45.100 -0.035 0.000 0.965 43 G HN 0.552 nan 8.290 nan 0.000 0.549 44 T N 1.508 116.018 114.554 -0.075 0.000 3.067 44 T HA 0.410 4.760 4.350 0.000 0.000 0.257 44 T C 1.977 176.679 174.700 0.004 0.000 1.105 44 T CA 1.869 63.939 62.100 -0.050 0.000 1.104 44 T CB -0.030 68.754 68.868 -0.141 0.000 0.925 44 T HN 2.380 nan 8.240 nan 0.000 0.498 45 G N 0.524 109.302 108.800 -0.036 0.000 2.163 45 G HA2 -0.185 3.775 3.960 0.000 0.000 0.213 45 G HA3 -0.185 3.775 3.960 0.000 0.000 0.213 45 G C 1.087 176.020 174.900 0.055 0.000 0.991 45 G CA 0.189 45.311 45.100 0.036 0.000 0.653 45 G HN 0.580 nan 8.290 nan 0.000 0.518 46 G N 0.401 109.116 108.800 -0.142 0.000 2.491 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 1.810 176.706 174.900 -0.007 0.000 1.180 46 G CA 2.362 47.376 45.100 -0.144 0.000 0.774 46 G HN 1.018 nan 8.290 nan 0.000 0.562 47 V N 0.780 120.665 119.914 -0.049 0.000 2.358 47 V HA -0.156 3.964 4.120 0.000 0.000 0.246 47 V C 3.140 179.233 176.094 -0.001 0.000 1.047 47 V CA 2.282 64.567 62.300 -0.024 0.000 1.035 47 V CB -0.922 30.880 31.823 -0.034 0.000 0.658 47 V HN 0.392 nan 8.190 nan 0.000 0.452 48 T N 0.529 115.087 114.554 0.007 0.000 2.708 48 T HA -0.138 4.212 4.350 0.000 0.000 0.266 48 T C 1.968 176.678 174.700 0.017 0.000 1.037 48 T CA 1.224 63.333 62.100 0.014 0.000 1.146 48 T CB -0.296 68.584 68.868 0.020 0.000 0.865 48 T HN 0.125 nan 8.240 nan 0.000 0.435 49 L N 1.641 122.889 121.223 0.040 0.000 1.971 49 L HA -0.137 4.203 4.340 0.000 0.000 0.215 49 L C 2.604 179.473 176.870 -0.001 0.000 1.072 49 L CA 2.015 56.870 54.840 0.026 0.000 0.758 49 L CB -1.109 40.988 42.059 0.064 0.000 0.889 49 L HN 0.290 nan 8.230 nan 0.000 0.433 50 E N -0.114 120.091 120.200 0.009 0.000 2.049 50 E HA -0.264 4.086 4.350 0.000 0.000 0.198 50 E C 2.314 178.909 176.600 -0.009 0.000 1.007 50 E CA 1.314 57.711 56.400 -0.004 0.000 0.809 50 E CB -0.621 29.080 29.700 0.001 0.000 0.749 50 E HN 0.481 nan 8.360 nan 0.000 0.450 51 L N 0.683 121.902 121.223 -0.006 0.000 2.046 51 L HA -0.140 4.200 4.340 0.000 0.000 0.208 51 L C 2.591 179.453 176.870 -0.013 0.000 1.077 51 L CA 1.171 56.006 54.840 -0.008 0.000 0.747 51 L CB -0.596 41.461 42.059 -0.004 0.000 0.896 51 L HN 0.074 nan 8.230 nan 0.000 0.432 52 A N 0.109 122.920 122.820 -0.015 0.000 2.042 52 A HA -0.189 4.131 4.320 0.000 0.000 0.222 52 A C 2.135 179.708 177.584 -0.019 0.000 1.167 52 A CA 1.859 53.883 52.037 -0.022 0.000 0.649 52 A CB -1.042 17.948 19.000 -0.018 0.000 0.809 52 A HN 0.491 nan 8.150 nan 0.000 0.457 53 G N -2.404 106.387 108.800 -0.015 0.000 3.189 53 G HA2 0.272 4.232 3.960 0.000 0.000 0.225 53 G HA3 0.272 4.232 3.960 0.000 0.000 0.225 53 G C 1.126 176.019 174.900 -0.011 0.000 1.159 53 G CA 0.391 45.483 45.100 -0.013 0.000 0.763 53 G HN 0.455 nan 8.290 nan 0.000 0.549 54 R N -0.568 119.925 120.500 -0.011 0.000 2.526 54 R HA 0.242 4.582 4.340 0.000 0.000 0.346 54 R C -0.100 176.196 176.300 -0.007 0.000 0.926 54 R CA 0.155 56.250 56.100 -0.009 0.000 1.147 54 R CB 1.108 31.403 30.300 -0.008 0.000 1.629 54 R HN 0.239 nan 8.270 nan 0.000 0.516 55 V N -2.102 117.807 119.914 -0.009 0.000 3.074 55 V HA 0.508 4.628 4.120 0.000 0.000 0.314 55 V C 0.886 176.973 176.094 -0.012 0.000 1.117 55 V CA -1.024 61.273 62.300 -0.005 0.000 1.014 55 V CB 2.073 33.896 31.823 0.000 0.000 1.057 55 V HN -0.024 nan 8.190 nan 0.000 0.438 56 R N 1.457 121.954 120.500 -0.005 0.000 2.127 56 R HA 0.004 4.344 4.340 0.000 0.000 0.228 56 R C 1.281 177.559 176.300 -0.036 0.000 1.125 56 R CA 2.499 58.593 56.100 -0.010 0.000 0.904 56 R CB -0.221 30.082 30.300 0.006 0.000 0.831 56 R HN 0.910 nan 8.270 nan 0.000 0.431 57 R N -1.403 119.069 120.500 -0.047 0.000 2.888 57 R HA 0.583 4.923 4.340 0.000 0.000 0.264 57 R C -1.708 174.502 176.300 -0.150 0.000 1.045 57 R CA -0.856 55.161 56.100 -0.138 0.000 0.962 57 R CB 2.043 32.212 30.300 -0.218 0.000 1.210 57 R HN 0.076 nan 8.270 nan 0.000 0.479 58 V N 2.391 122.142 119.914 -0.270 0.000 2.733 58 V HA 0.399 4.519 4.120 0.000 0.000 0.306 58 V C -1.679 174.246 176.094 -0.282 0.000 1.084 58 V CA -0.701 61.499 62.300 -0.167 0.000 0.905 58 V CB 1.873 33.652 31.823 -0.073 0.000 1.010 58 V HN 0.669 nan 8.190 nan 0.000 0.424 59 Y N 2.858 123.161 120.300 0.004 0.000 2.402 59 Y HA 0.722 5.272 4.550 0.000 0.000 0.332 59 Y C 0.554 176.456 175.900 0.004 0.000 0.960 59 Y CA -0.540 57.562 58.100 0.005 0.000 1.228 59 Y CB 1.675 40.137 38.460 0.005 0.000 1.120 59 Y HN 0.712 nan 8.280 nan 0.000 0.491 60 A N 5.467 128.344 122.820 0.097 0.000 2.276 60 A HA 0.764 5.084 4.320 0.000 0.000 0.300 60 A C -0.490 177.135 177.584 0.068 0.000 1.235 60 A CA -0.427 51.648 52.037 0.064 0.000 0.867 60 A CB 0.065 19.086 19.000 0.034 0.000 1.137 60 A HN 0.791 nan 8.150 nan 0.000 0.527 61 I N 1.821 122.424 120.570 0.056 0.000 2.646 61 I HA 0.496 4.666 4.170 0.000 0.000 0.299 61 I C -0.920 175.213 176.117 0.027 0.000 1.036 61 I CA -0.517 60.809 61.300 0.044 0.000 1.074 61 I CB 2.349 40.373 38.000 0.041 0.000 1.258 61 I HN 0.601 nan 8.210 nan 0.000 0.430 62 D N 3.967 124.380 120.400 0.022 0.000 2.614 62 D HA 0.181 4.821 4.640 0.000 0.000 0.203 62 D C 0.408 176.716 176.300 0.013 0.000 1.312 62 D CA -0.481 53.528 54.000 0.014 0.000 0.889 62 D CB 1.559 42.366 40.800 0.012 0.000 1.615 62 D HN 0.476 nan 8.370 nan 0.000 0.567 63 R N 1.316 121.822 120.500 0.010 0.000 2.103 63 R HA -0.122 4.218 4.340 0.000 0.000 0.242 63 R C 1.134 177.440 176.300 0.009 0.000 1.142 63 R CA 0.683 56.789 56.100 0.009 0.000 0.960 63 R CB -0.167 30.137 30.300 0.007 0.000 0.858 63 R HN 0.272 nan 8.270 nan 0.000 0.439 64 N N 1.211 119.916 118.700 0.008 0.000 2.452 64 N HA -0.013 4.727 4.740 0.000 0.000 0.266 64 N C -1.971 173.545 175.510 0.011 0.000 1.209 64 N CA -1.325 51.729 53.050 0.008 0.000 0.929 64 N CB 1.319 39.809 38.487 0.006 0.000 1.063 64 N HN -0.131 nan 8.380 nan 0.000 0.472 65 P HA -0.067 nan 4.420 nan 0.000 0.217 65 P C 0.849 178.157 177.300 0.014 0.000 1.150 65 P CA 0.901 64.008 63.100 0.012 0.000 0.832 65 P CB 0.435 32.142 31.700 0.011 0.000 0.787 66 E N -0.551 119.657 120.200 0.013 0.000 2.204 66 E HA -0.097 4.253 4.350 0.000 0.000 0.194 66 E C 1.975 178.586 176.600 0.017 0.000 0.989 66 E CA 1.110 57.519 56.400 0.014 0.000 0.824 66 E CB -0.664 29.044 29.700 0.013 0.000 0.756 66 E HN 0.135 nan 8.360 nan 0.000 0.477 67 A N 1.444 124.273 122.820 0.014 0.000 1.855 67 A HA -0.143 4.177 4.320 0.000 0.000 0.215 67 A C 2.167 179.763 177.584 0.021 0.000 1.191 67 A CA 0.932 52.978 52.037 0.015 0.000 0.613 67 A CB -0.449 18.556 19.000 0.008 0.000 0.829 67 A HN 0.137 nan 8.150 nan 0.000 0.442 68 I N 0.093 120.675 120.570 0.020 0.000 2.194 68 I HA -0.213 3.957 4.170 0.000 0.000 0.246 68 I C 2.738 178.870 176.117 0.026 0.000 1.093 68 I CA 1.983 63.297 61.300 0.023 0.000 1.355 68 I CB -1.386 36.627 38.000 0.022 0.000 1.046 68 I HN 0.399 nan 8.210 nan 0.000 0.413 69 S N 0.163 115.878 115.700 0.024 0.000 2.345 69 S HA -0.160 4.310 4.470 0.000 0.000 0.220 69 S C 2.068 176.688 174.600 0.033 0.000 1.031 69 S CA 2.194 60.410 58.200 0.025 0.000 0.996 69 S CB -0.192 63.020 63.200 0.021 0.000 0.882 69 S HN 0.483 nan 8.310 nan 0.000 0.445 70 T N 1.099 115.675 114.554 0.037 0.000 2.788 70 T HA -0.066 4.284 4.350 0.000 0.000 0.268 70 T C 1.881 176.623 174.700 0.071 0.000 1.044 70 T CA 1.787 63.918 62.100 0.052 0.000 1.139 70 T CB -0.740 68.158 68.868 0.049 0.000 0.867 70 T HN 0.457 nan 8.240 nan 0.000 0.454 71 T N 1.195 115.784 114.554 0.059 0.000 2.777 71 T HA -0.015 4.335 4.350 0.000 0.000 0.266 71 T C 1.085 175.825 174.700 0.067 0.000 1.040 71 T CA 0.833 62.974 62.100 0.070 0.000 1.141 71 T CB -0.124 68.772 68.868 0.046 0.000 0.868 71 T HN 0.397 nan 8.240 nan 0.000 0.444 75 L N 1.666 122.945 121.223 0.092 0.000 2.023 75 L HA 0.005 4.345 4.340 0.000 0.000 0.205 75 L C 2.282 179.191 176.870 0.065 0.000 1.073 75 L CA 1.389 56.272 54.840 0.072 0.000 0.745 75 L CB -0.332 41.753 42.059 0.045 0.000 0.900 75 L HN 0.072 nan 8.230 nan 0.000 0.435 76 Q N -0.178 119.646 119.800 0.039 0.000 2.084 76 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 76 Q C 1.828 177.824 176.000 -0.007 0.000 0.978 76 Q CA 1.019 56.831 55.803 0.015 0.000 0.844 76 Q CB -0.045 28.696 28.738 0.005 0.000 0.898 76 Q HN 0.281 nan 8.270 nan 0.000 0.426 77 R N 0.034 120.525 120.500 -0.016 0.000 2.366 77 R HA -0.019 4.322 4.340 0.000 0.000 0.201 77 R C 0.527 176.659 176.300 -0.281 0.000 1.057 77 R CA 0.746 56.773 56.100 -0.121 0.000 1.086 77 R CB -0.160 30.065 30.300 -0.125 0.000 0.914 77 R HN 0.434 nan 8.270 nan 0.000 0.476 78 H N -1.882 117.151 119.070 -0.061 0.000 3.650 78 H HA 0.140 4.696 4.556 0.000 0.000 0.260 78 H C 0.545 175.847 175.328 -0.044 0.000 1.194 78 H CA 0.512 56.520 56.048 -0.067 0.000 1.135 78 H CB 1.252 30.961 29.762 -0.089 0.000 1.612 78 H HN 0.321 nan 8.280 nan 0.000 0.703 79 G N 1.791 110.619 108.800 0.047 0.000 2.212 79 G HA2 -0.240 3.720 3.960 0.000 0.000 0.255 79 G HA3 -0.240 3.720 3.960 0.000 0.000 0.255 79 G C -0.483 174.434 174.900 0.028 0.000 1.062 79 G CA 0.378 45.492 45.100 0.024 0.000 0.815 79 G HN 0.141 nan 8.290 nan 0.000 0.497 80 L N -1.739 119.505 121.223 0.035 0.000 2.376 80 L HA 0.914 5.254 4.340 0.000 0.000 0.258 80 L C 1.130 178.007 176.870 0.011 0.000 1.013 80 L CA 0.205 55.056 54.840 0.018 0.000 0.822 80 L CB 2.167 44.237 42.059 0.019 0.000 1.388 80 L HN 0.936 nan 8.230 nan 0.000 0.413 81 G N -0.245 108.553 108.800 -0.004 0.000 2.425 81 G HA2 -0.181 3.779 3.960 0.000 0.000 0.177 81 G HA3 -0.181 3.779 3.960 0.000 0.000 0.177 81 G C 0.331 175.218 174.900 -0.022 0.000 0.999 81 G CA 0.054 45.148 45.100 -0.011 0.000 0.723 81 G HN 0.673 nan 8.290 nan 0.000 0.491 82 D N 1.159 121.546 120.400 -0.022 0.000 2.348 82 D HA 0.070 4.710 4.640 0.000 0.000 0.216 82 D C 1.370 177.645 176.300 -0.042 0.000 0.970 82 D CA 1.233 55.217 54.000 -0.026 0.000 0.889 82 D CB 0.127 40.915 40.800 -0.019 0.000 0.912 82 D HN 0.549 nan 8.370 nan 0.000 0.524 83 N N -0.015 118.652 118.700 -0.056 0.000 2.622 83 N HA 0.053 4.793 4.740 0.000 0.000 0.304 83 N C -1.196 174.239 175.510 -0.125 0.000 1.844 83 N CA -0.182 52.815 53.050 -0.089 0.000 0.886 83 N CB 0.291 38.734 38.487 -0.074 0.000 1.366 83 N HN -0.143 nan 8.380 nan 0.000 0.491 84 V N 0.834 120.681 119.914 -0.113 0.000 2.454 84 V HA 0.259 4.379 4.120 0.000 0.000 0.267 84 V C 0.032 176.059 176.094 -0.112 0.000 0.993 84 V CA -0.457 61.773 62.300 -0.118 0.000 0.836 84 V CB 1.033 32.822 31.823 -0.056 0.000 1.055 84 V HN 0.227 nan 8.190 nan 0.000 0.452 85 T N 6.510 120.949 114.554 -0.192 0.000 2.775 85 T HA 0.349 4.699 4.350 0.000 0.000 0.281 85 T C 0.457 175.163 174.700 0.010 0.000 0.908 85 T CA 0.333 62.383 62.100 -0.084 0.000 1.123 85 T CB -0.154 68.667 68.868 -0.078 0.000 0.879 85 T HN 0.293 nan 8.240 nan 0.000 0.547 89 G N 3.031 111.841 108.800 0.016 0.000 2.356 89 G HA2 0.115 4.075 3.960 0.000 0.000 0.288 89 G HA3 0.115 4.075 3.960 0.000 0.000 0.288 89 G C -1.671 173.236 174.900 0.011 0.000 1.302 89 G CA -0.556 44.551 45.100 0.012 0.000 0.887 89 G HN 0.512 nan 8.290 nan 0.000 0.521 90 D N 0.391 120.796 120.400 0.008 0.000 2.343 90 D HA 0.575 5.215 4.640 0.000 0.000 0.255 90 D C 1.513 177.816 176.300 0.005 0.000 1.187 90 D CA 0.962 54.965 54.000 0.006 0.000 0.875 90 D CB 1.386 42.188 40.800 0.005 0.000 1.136 90 D HN 0.836 nan 8.370 nan 0.000 0.469 91 A N 5.669 128.492 122.820 0.005 0.000 1.915 91 A HA -0.173 4.147 4.320 0.000 0.000 0.220 91 A C -0.506 177.076 177.584 -0.003 0.000 1.198 91 A CA 1.470 53.509 52.037 0.003 0.000 0.647 91 A CB -1.579 17.423 19.000 0.003 0.000 0.825 91 A HN 0.619 nan 8.150 nan 0.000 0.456 92 P HA -0.168 nan 4.420 nan 0.000 0.214 92 P C 1.234 178.529 177.300 -0.009 0.000 1.163 92 P CA 1.685 64.782 63.100 -0.005 0.000 0.889 92 P CB -0.135 31.564 31.700 -0.002 0.000 0.790 93 E N -0.493 119.704 120.200 -0.006 0.000 2.077 93 E HA -0.147 4.203 4.350 0.000 0.000 0.193 93 E C 2.143 178.736 176.600 -0.011 0.000 0.989 93 E CA 1.194 57.590 56.400 -0.007 0.000 0.800 93 E CB -0.646 29.053 29.700 -0.002 0.000 0.746 93 E HN 0.128 nan 8.360 nan 0.000 0.452 94 A N 1.278 124.093 122.820 -0.008 0.000 1.940 94 A HA -0.175 4.145 4.320 0.000 0.000 0.219 94 A C 2.191 179.754 177.584 -0.034 0.000 1.176 94 A CA 1.150 53.181 52.037 -0.009 0.000 0.631 94 A CB -0.655 18.348 19.000 0.005 0.000 0.814 94 A HN 0.140 nan 8.150 nan 0.000 0.446 95 L N -1.103 120.097 121.223 -0.040 0.000 2.201 95 L HA -0.207 4.133 4.340 0.000 0.000 0.212 95 L C 2.564 179.385 176.870 -0.080 0.000 1.105 95 L CA 0.774 55.572 54.840 -0.069 0.000 0.775 95 L CB -0.604 41.426 42.059 -0.047 0.000 0.913 95 L HN 0.476 nan 8.230 nan 0.000 0.440 96 C N 0.435 119.703 119.300 -0.053 0.000 2.425 96 C HA -0.147 4.313 4.460 0.000 0.000 0.277 96 C C 2.416 177.372 174.990 -0.058 0.000 1.280 96 C CA 0.884 59.874 59.018 -0.047 0.000 1.744 96 C CB -0.751 26.972 27.740 -0.028 0.000 1.989 96 C HN 0.473 nan 8.230 nan 0.000 0.491 97 K N 0.072 120.435 120.400 -0.061 0.000 2.487 97 K HA 0.233 4.553 4.320 0.000 0.000 0.192 97 K C 0.244 176.777 176.600 -0.112 0.000 1.027 97 K CA 0.386 56.637 56.287 -0.059 0.000 1.054 97 K CB 0.092 32.574 32.500 -0.030 0.000 0.824 97 K HN 0.484 nan 8.250 nan 0.000 0.510 98 I N 2.230 122.686 120.570 -0.189 0.000 2.577 98 I HA 0.182 4.352 4.170 0.000 0.000 0.300 98 I C -2.126 173.822 176.117 -0.281 0.000 0.990 98 I CA -2.736 58.334 61.300 -0.383 0.000 1.283 98 I CB 1.091 38.779 38.000 -0.520 0.000 1.411 98 I HN -0.169 nan 8.210 nan 0.000 0.515 99 P HA 0.083 nan 4.420 nan 0.000 0.275 99 P C -1.171 176.067 177.300 -0.105 0.000 1.266 99 P CA -0.448 62.579 63.100 -0.123 0.000 0.793 99 P CB 0.385 32.069 31.700 -0.026 0.000 1.074 100 D N 0.591 120.968 120.400 -0.039 0.000 2.443 100 D HA 0.056 4.696 4.640 0.000 0.000 0.239 100 D C 0.193 176.492 176.300 -0.003 0.000 1.136 100 D CA 0.546 54.534 54.000 -0.019 0.000 0.879 100 D CB 0.137 40.938 40.800 0.003 0.000 1.195 100 D HN 0.178 nan 8.370 nan 0.000 0.443 101 I N -1.145 119.426 120.570 0.002 0.000 2.525 101 I HA 0.335 4.505 4.170 0.000 0.000 0.301 101 I C 0.340 176.479 176.117 0.037 0.000 0.992 101 I CA -0.573 60.744 61.300 0.029 0.000 1.162 101 I CB 1.779 39.792 38.000 0.022 0.000 1.332 101 I HN 0.175 nan 8.210 nan 0.000 0.458 102 D N 3.910 124.338 120.400 0.046 0.000 2.320 102 D HA 0.280 4.920 4.640 0.000 0.000 0.228 102 D C 0.680 176.998 176.300 0.031 0.000 0.978 102 D CA 1.371 55.394 54.000 0.039 0.000 0.905 102 D CB 0.818 41.641 40.800 0.038 0.000 1.051 102 D HN 0.460 nan 8.370 nan 0.000 0.471 103 I N 0.848 121.437 120.570 0.031 0.000 2.460 103 I HA 0.441 4.611 4.170 0.000 0.000 0.298 103 I C -0.427 175.701 176.117 0.019 0.000 0.989 103 I CA -0.689 60.623 61.300 0.019 0.000 1.173 103 I CB 1.986 39.996 38.000 0.016 0.000 1.338 103 I HN -0.123 nan 8.210 nan 0.000 0.456 104 A N 5.972 128.792 122.820 -0.001 0.000 2.402 104 A HA 0.721 5.041 4.320 0.000 0.000 0.291 104 A C -1.223 176.351 177.584 -0.016 0.000 1.051 104 A CA -0.433 51.601 52.037 -0.005 0.000 0.716 104 A CB 1.415 20.403 19.000 -0.019 0.000 1.223 104 A HN 0.396 nan 8.150 nan 0.000 0.425 105 V N 3.131 123.040 119.914 -0.007 0.000 2.444 105 V HA 0.533 4.653 4.120 0.000 0.000 0.294 105 V C -0.490 175.598 176.094 -0.011 0.000 1.022 105 V CA -0.500 61.792 62.300 -0.013 0.000 0.850 105 V CB 1.597 33.413 31.823 -0.011 0.000 0.992 105 V HN 0.679 nan 8.190 nan 0.000 0.426 106 V N 4.200 124.105 119.914 -0.016 0.000 2.487 106 V HA 0.759 4.879 4.120 0.000 0.000 0.298 106 V C 0.713 176.800 176.094 -0.013 0.000 1.028 106 V CA 0.402 62.694 62.300 -0.013 0.000 0.860 106 V CB 1.323 33.136 31.823 -0.017 0.000 0.991 106 V HN 0.914 nan 8.190 nan 0.000 0.427 107 G N 3.215 112.009 108.800 -0.011 0.000 2.478 107 G HA2 0.369 4.329 3.960 0.000 0.000 0.211 107 G HA3 0.369 4.329 3.960 0.000 0.000 0.211 107 G C 0.731 175.626 174.900 -0.009 0.000 1.726 107 G CA 0.319 45.411 45.100 -0.013 0.000 0.725 107 G HN 0.963 nan 8.290 nan 0.000 0.654 108 G N 0.740 109.534 108.800 -0.009 0.000 2.356 108 G HA2 0.393 4.353 3.960 0.000 0.000 0.273 108 G HA3 0.393 4.353 3.960 0.000 0.000 0.273 108 G C 0.691 175.590 174.900 -0.002 0.000 1.213 108 G CA 0.486 45.583 45.100 -0.005 0.000 0.955 108 G HN 0.307 nan 8.290 nan 0.000 0.454 109 S N 1.614 117.315 115.700 0.001 0.000 2.470 109 S HA 0.168 4.638 4.470 0.000 0.000 0.222 109 S C 2.195 176.798 174.600 0.005 0.000 1.024 109 S CA 0.537 58.739 58.200 0.003 0.000 0.931 109 S CB 0.215 63.419 63.200 0.006 0.000 0.791 109 S HN 1.678 nan 8.310 nan 0.000 0.513 110 G N 1.397 110.199 108.800 0.005 0.000 2.212 110 G HA2 -0.130 3.830 3.960 0.000 0.000 0.267 110 G HA3 -0.130 3.830 3.960 0.000 0.000 0.267 110 G C 0.959 175.863 174.900 0.007 0.000 1.002 110 G CA 0.473 45.576 45.100 0.005 0.000 0.729 110 G HN 1.529 nan 8.290 nan 0.000 0.517 111 G N -1.294 107.511 108.800 0.009 0.000 2.141 111 G HA2 -0.195 3.765 3.960 0.000 0.000 0.242 111 G HA3 -0.195 3.765 3.960 0.000 0.000 0.242 111 G C 0.224 175.131 174.900 0.012 0.000 0.982 111 G CA 0.917 46.024 45.100 0.012 0.000 0.662 111 G HN 0.975 nan 8.290 nan 0.000 0.527 112 E N -0.737 119.469 120.200 0.010 0.000 2.789 112 E HA 0.323 4.673 4.350 0.000 0.000 0.208 112 E C 1.898 178.503 176.600 0.008 0.000 0.988 112 E CA -0.502 55.903 56.400 0.009 0.000 1.092 112 E CB 0.427 30.131 29.700 0.007 0.000 1.066 112 E HN 0.266 nan 8.360 nan 0.000 0.465 113 L N 1.560 122.789 121.223 0.009 0.000 1.978 113 L HA -0.306 4.034 4.340 0.000 0.000 0.218 113 L C 2.433 179.307 176.870 0.006 0.000 1.075 113 L CA 2.218 57.062 54.840 0.006 0.000 0.767 113 L CB -0.426 41.638 42.059 0.009 0.000 0.890 113 L HN 0.241 nan 8.230 nan 0.000 0.434 114 Q N -0.684 119.123 119.800 0.011 0.000 2.077 114 Q HA -0.317 4.023 4.340 0.000 0.000 0.206 114 Q C 2.225 178.233 176.000 0.013 0.000 0.989 114 Q CA 2.329 58.139 55.803 0.012 0.000 0.853 114 Q CB -0.304 28.443 28.738 0.015 0.000 0.907 114 Q HN 0.739 nan 8.270 nan 0.000 0.418 115 E N -0.145 120.062 120.200 0.011 0.000 2.204 115 E HA -0.173 4.178 4.350 0.000 0.000 0.195 115 E C 1.855 178.460 176.600 0.008 0.000 0.990 115 E CA 1.070 57.475 56.400 0.010 0.000 0.821 115 E CB -0.094 29.610 29.700 0.007 0.000 0.750 115 E HN 0.527 nan 8.360 nan 0.000 0.477 116 I N 0.471 121.045 120.570 0.006 0.000 2.333 116 I HA -0.225 3.945 4.170 0.000 0.000 0.246 116 I C 2.269 178.389 176.117 0.005 0.000 1.106 116 I CA 0.623 61.925 61.300 0.003 0.000 1.411 116 I CB -0.144 37.855 38.000 -0.001 0.000 1.082 116 I HN 0.184 nan 8.210 nan 0.000 0.420 117 L N 0.255 121.483 121.223 0.008 0.000 2.017 117 L HA -0.200 4.140 4.340 0.000 0.000 0.208 117 L C 2.776 179.674 176.870 0.048 0.000 1.073 117 L CA 1.442 56.290 54.840 0.014 0.000 0.745 117 L CB -0.635 41.430 42.059 0.010 0.000 0.894 117 L HN 0.152 nan 8.230 nan 0.000 0.432 118 R N 0.186 120.712 120.500 0.043 0.000 2.083 118 R HA -0.170 4.170 4.340 0.000 0.000 0.237 118 R C 2.302 178.626 176.300 0.040 0.000 1.137 118 R CA 1.645 57.773 56.100 0.047 0.000 0.951 118 R CB -0.475 29.842 30.300 0.028 0.000 0.851 118 R HN 0.307 nan 8.270 nan 0.000 0.434 119 I N 0.534 121.118 120.570 0.023 0.000 2.226 119 I HA -0.297 3.873 4.170 0.000 0.000 0.245 119 I C 2.214 178.343 176.117 0.019 0.000 1.100 119 I CA 1.382 62.690 61.300 0.013 0.000 1.374 119 I CB -0.282 37.718 38.000 0.001 0.000 1.057 119 I HN 0.160 nan 8.210 nan 0.000 0.413 120 I N 0.673 121.258 120.570 0.024 0.000 2.286 120 I HA -0.311 3.859 4.170 0.000 0.000 0.248 120 I C 2.621 178.782 176.117 0.073 0.000 1.115 120 I CA 1.357 62.673 61.300 0.028 0.000 1.392 120 I CB -0.434 37.570 38.000 0.007 0.000 1.065 120 I HN 0.217 nan 8.210 nan 0.000 0.418 121 K N 0.827 121.302 120.400 0.124 0.000 2.147 121 K HA -0.205 4.115 4.320 0.000 0.000 0.205 121 K C 1.329 177.991 176.600 0.102 0.000 1.049 121 K CA 1.572 57.982 56.287 0.204 0.000 0.936 121 K CB 0.006 32.653 32.500 0.245 0.000 0.722 121 K HN 0.265 nan 8.250 nan 0.000 0.446 122 D N 0.573 121.006 120.400 0.056 0.000 2.277 122 D HA -0.060 4.580 4.640 0.000 0.000 0.208 122 D C 1.023 177.335 176.300 0.020 0.000 0.962 122 D CA 1.021 55.036 54.000 0.026 0.000 0.865 122 D CB 0.273 41.080 40.800 0.012 0.000 0.939 122 D HN 0.285 nan 8.370 nan 0.000 0.510 123 K N -0.200 120.215 120.400 0.024 0.000 2.355 123 K HA 0.131 4.451 4.320 0.000 0.000 0.198 123 K C 0.335 176.951 176.600 0.025 0.000 1.039 123 K CA -0.430 55.863 56.287 0.010 0.000 1.075 123 K CB 0.871 33.363 32.500 -0.013 0.000 0.870 123 K HN -0.065 nan 8.250 nan 0.000 0.540 124 L N 3.054 124.311 121.223 0.056 0.000 2.500 124 L HA 0.021 4.361 4.340 0.000 0.000 0.272 124 L C -0.308 176.601 176.870 0.065 0.000 1.149 124 L CA 0.464 55.349 54.840 0.075 0.000 0.897 124 L CB 0.016 42.163 42.059 0.147 0.000 1.178 124 L HN -0.037 nan 8.230 nan 0.000 0.473 125 K N 5.864 126.294 120.400 0.050 0.000 2.219 125 K HA 0.249 4.569 4.320 0.000 0.000 0.258 125 K C -2.184 174.447 176.600 0.051 0.000 1.008 125 K CA -1.469 54.843 56.287 0.041 0.000 0.928 125 K CB -0.120 32.400 32.500 0.035 0.000 0.983 125 K HN 0.453 nan 8.250 nan 0.000 0.484 126 P HA -0.061 nan 4.420 nan 0.000 0.266 126 P C 0.426 177.755 177.300 0.049 0.000 1.195 126 P CA 0.836 63.962 63.100 0.044 0.000 0.768 126 P CB 0.471 32.188 31.700 0.028 0.000 0.838 127 G N 1.533 110.370 108.800 0.061 0.000 2.184 127 G HA2 -0.184 3.776 3.960 0.000 0.000 0.264 127 G HA3 -0.184 3.776 3.960 0.000 0.000 0.264 127 G C 0.674 175.609 174.900 0.058 0.000 0.975 127 G CA -0.123 45.011 45.100 0.057 0.000 0.642 127 G HN 0.899 nan 8.290 nan 0.000 0.536 128 G N -0.573 108.269 108.800 0.069 0.000 2.636 128 G HA2 0.554 4.514 3.960 0.000 0.000 0.246 128 G HA3 0.554 4.514 3.960 0.000 0.000 0.246 128 G C 0.028 174.955 174.900 0.044 0.000 1.216 128 G CA -0.271 44.862 45.100 0.056 0.000 0.854 128 G HN 0.608 nan 8.290 nan 0.000 0.572 129 R N -0.466 120.041 120.500 0.012 0.000 2.561 129 R HA 0.516 4.856 4.340 0.000 0.000 0.297 129 R C -0.628 175.637 176.300 -0.058 0.000 0.969 129 R CA -0.530 55.561 56.100 -0.014 0.000 0.879 129 R CB 2.288 32.592 30.300 0.006 0.000 1.178 129 R HN 0.379 nan 8.270 nan 0.000 0.445 130 I N 4.082 124.576 120.570 -0.126 0.000 2.404 130 I HA 0.473 4.643 4.170 0.000 0.000 0.293 130 I C -0.505 175.567 176.117 -0.076 0.000 0.992 130 I CA -0.707 60.502 61.300 -0.152 0.000 1.149 130 I CB 1.561 39.366 38.000 -0.324 0.000 1.315 130 I HN 0.448 nan 8.210 nan 0.000 0.446 131 I N 6.659 127.204 120.570 -0.041 0.000 2.500 131 I HA 0.349 4.519 4.170 0.000 0.000 0.286 131 I C -0.774 175.337 176.117 -0.009 0.000 1.063 131 I CA -0.713 60.590 61.300 0.005 0.000 1.062 131 I CB 2.069 40.066 38.000 -0.005 0.000 1.223 131 I HN 0.144 nan 8.210 nan 0.000 0.435 132 V N 4.416 124.331 119.914 0.002 0.000 2.483 132 V HA 0.462 4.582 4.120 0.000 0.000 0.295 132 V C 0.178 176.275 176.094 0.005 0.000 1.035 132 V CA -0.411 61.885 62.300 -0.007 0.000 0.896 132 V CB 1.927 33.740 31.823 -0.017 0.000 0.986 132 V HN 0.692 nan 8.190 nan 0.000 0.447 133 T N 4.027 118.579 114.554 -0.003 0.000 2.758 133 T HA 0.695 5.045 4.350 0.000 0.000 0.285 133 T C -0.047 174.654 174.700 0.001 0.000 0.981 133 T CA -0.255 61.843 62.100 -0.002 0.000 0.965 133 T CB 1.364 70.224 68.868 -0.014 0.000 0.927 133 T HN 0.935 nan 8.240 nan 0.000 0.448 134 A N 3.343 126.168 122.820 0.008 0.000 2.331 134 A HA 0.739 5.059 4.320 0.000 0.000 0.320 134 A C 0.439 178.029 177.584 0.010 0.000 1.138 134 A CA -0.624 51.420 52.037 0.011 0.000 0.790 134 A CB 0.517 19.529 19.000 0.020 0.000 1.206 134 A HN 0.764 nan 8.150 nan 0.000 0.470 135 I N 1.412 121.986 120.570 0.007 0.000 3.883 135 I HA 0.159 4.329 4.170 0.000 0.000 0.305 135 I C 0.297 176.419 176.117 0.009 0.000 1.247 135 I CA 0.790 62.093 61.300 0.004 0.000 1.350 135 I CB -0.308 37.691 38.000 -0.002 0.000 1.194 135 I HN 0.509 nan 8.210 nan 0.000 0.441 136 L N 1.473 122.704 121.223 0.013 0.000 2.292 136 L HA 0.149 4.489 4.340 0.000 0.000 0.284 136 L C 1.439 178.325 176.870 0.026 0.000 1.065 136 L CA -0.364 54.485 54.840 0.016 0.000 0.806 136 L CB 1.714 43.782 42.059 0.016 0.000 1.175 136 L HN 0.054 nan 8.230 nan 0.000 0.431 137 L N 2.673 123.910 121.223 0.023 0.000 2.051 137 L HA -0.251 4.089 4.340 0.000 0.000 0.214 137 L C 2.069 178.970 176.870 0.051 0.000 1.076 137 L CA 2.082 56.940 54.840 0.030 0.000 0.758 137 L CB -0.309 41.758 42.059 0.013 0.000 0.890 137 L HN 0.642 nan 8.230 nan 0.000 0.433 138 E N -0.628 119.598 120.200 0.043 0.000 2.153 138 E HA -0.142 4.208 4.350 0.000 0.000 0.194 138 E C 2.074 178.738 176.600 0.106 0.000 0.988 138 E CA 1.645 58.086 56.400 0.068 0.000 0.811 138 E CB -0.562 29.162 29.700 0.040 0.000 0.746 138 E HN 0.584 nan 8.360 nan 0.000 0.466 139 T N 0.919 115.515 114.554 0.070 0.000 2.746 139 T HA -0.157 4.193 4.350 0.000 0.000 0.267 139 T C 1.579 176.317 174.700 0.064 0.000 1.039 139 T CA 1.434 63.569 62.100 0.058 0.000 1.142 139 T CB -0.154 68.734 68.868 0.033 0.000 0.866 139 T HN 0.144 nan 8.240 nan 0.000 0.444 140 K N 0.445 120.890 120.400 0.073 0.000 2.009 140 K HA -0.081 4.239 4.320 0.000 0.000 0.210 140 K C 1.991 178.641 176.600 0.083 0.000 1.049 140 K CA 1.457 57.784 56.287 0.066 0.000 0.929 140 K CB -0.447 32.096 32.500 0.072 0.000 0.714 140 K HN 0.240 nan 8.250 nan 0.000 0.440 141 F N 2.460 122.409 119.950 -0.003 0.000 2.046 141 F HA -0.262 4.265 4.527 0.000 0.000 0.297 141 F C 2.494 178.292 175.800 -0.002 0.000 1.123 141 F CA 1.939 59.937 58.000 -0.003 0.000 1.199 141 F CB -0.317 38.681 39.000 -0.002 0.000 0.972 141 F HN 0.012 nan 8.300 nan 0.000 0.474 142 E N 1.275 121.561 120.200 0.143 0.000 2.065 142 E HA -0.136 4.214 4.350 0.000 0.000 0.201 142 E C 1.182 177.739 176.600 -0.071 0.000 1.016 142 E CA 1.112 57.534 56.400 0.037 0.000 0.818 142 E CB -0.846 28.907 29.700 0.087 0.000 0.749 142 E HN 0.452 nan 8.360 nan 0.000 0.453 146 C N 2.100 121.349 119.300 -0.086 0.000 2.388 146 C HA -0.108 4.352 4.460 0.000 0.000 0.277 146 C C 2.534 177.534 174.990 0.016 0.000 1.210 146 C CA 1.150 60.154 59.018 -0.023 0.000 1.743 146 C CB -1.258 26.476 27.740 -0.010 0.000 2.047 146 C HN 0.445 nan 8.230 nan 0.000 0.458 147 L N 0.133 121.359 121.223 0.005 0.000 2.127 147 L HA -0.194 4.146 4.340 0.000 0.000 0.211 147 L C 2.893 179.833 176.870 0.115 0.000 1.089 147 L CA 1.493 56.380 54.840 0.079 0.000 0.757 147 L CB -0.637 41.404 42.059 -0.029 0.000 0.899 147 L HN 0.407 nan 8.230 nan 0.000 0.434 148 R N -0.092 120.416 120.500 0.014 0.000 2.057 148 R HA -0.116 4.224 4.340 0.000 0.000 0.229 148 R C 1.791 178.094 176.300 0.005 0.000 1.136 148 R CA 1.436 57.538 56.100 0.003 0.000 0.952 148 R CB -0.324 29.946 30.300 -0.049 0.000 0.848 148 R HN 0.269 nan 8.270 nan 0.000 0.430 149 D N 0.685 121.080 120.400 -0.007 0.000 2.311 149 D HA -0.120 4.520 4.640 0.000 0.000 0.212 149 D C 1.169 177.465 176.300 -0.006 0.000 0.972 149 D CA 0.982 54.976 54.000 -0.011 0.000 0.887 149 D CB 0.054 40.847 40.800 -0.012 0.000 0.915 149 D HN 0.196 nan 8.370 nan 0.000 0.497 150 L N -0.825 120.417 121.223 0.032 0.000 2.653 150 L HA 0.247 4.587 4.340 0.000 0.000 0.231 150 L C 1.208 177.966 176.870 -0.187 0.000 1.153 150 L CA -0.044 54.797 54.840 0.002 0.000 0.933 150 L CB 0.037 42.203 42.059 0.180 0.000 1.175 150 L HN 0.087 nan 8.230 nan 0.000 0.473 151 G N -0.074 108.644 108.800 -0.137 0.000 2.176 151 G HA2 -0.309 3.651 3.960 0.000 0.000 0.252 151 G HA3 -0.309 3.651 3.960 0.000 0.000 0.252 151 G C -0.014 174.723 174.900 -0.271 0.000 1.024 151 G CA -0.132 44.839 45.100 -0.215 0.000 0.755 151 G HN 0.245 nan 8.290 nan 0.000 0.507 152 F N 0.253 120.178 119.950 -0.041 0.000 2.483 152 F HA 0.453 4.980 4.527 0.000 0.000 0.329 152 F C 0.422 176.187 175.800 -0.059 0.000 1.064 152 F CA -0.967 57.006 58.000 -0.044 0.000 0.986 152 F CB 1.249 40.223 39.000 -0.045 0.000 1.218 152 F HN -0.077 nan 8.300 nan 0.000 0.484 153 D N 2.489 122.998 120.400 0.183 0.000 2.411 153 D HA 0.228 4.868 4.640 0.000 0.000 0.225 153 D C -0.359 175.925 176.300 -0.027 0.000 1.156 153 D CA 0.091 54.118 54.000 0.045 0.000 0.874 153 D CB 1.257 42.076 40.800 0.032 0.000 1.034 153 D HN 0.028 nan 8.370 nan 0.000 0.502 154 V N 3.271 123.146 119.914 -0.065 0.000 2.732 154 V HA 0.236 4.356 4.120 0.000 0.000 0.297 154 V C 0.629 176.569 176.094 -0.256 0.000 1.060 154 V CA -0.437 61.770 62.300 -0.155 0.000 1.038 154 V CB 1.056 32.809 31.823 -0.117 0.000 1.003 154 V HN 0.452 nan 8.190 nan 0.000 0.481 155 N N 2.662 121.096 118.700 -0.442 0.000 2.264 155 N HA 0.612 5.352 4.740 0.000 0.000 0.288 155 N C -1.385 173.855 175.510 -0.449 0.000 1.094 155 N CA -0.426 52.274 53.050 -0.584 0.000 0.817 155 N CB 3.123 40.880 38.487 -1.217 0.000 1.604 155 N HN 0.714 nan 8.380 nan 0.000 0.473 156 I N 0.457 120.929 120.570 -0.163 0.000 2.569 156 I HA 0.407 4.577 4.170 0.000 0.000 0.290 156 I C -1.165 175.017 176.117 0.108 0.000 1.088 156 I CA -0.218 61.087 61.300 0.009 0.000 1.047 156 I CB 1.953 39.949 38.000 -0.008 0.000 1.237 156 I HN 0.318 nan 8.210 nan 0.000 0.421 157 T N 5.778 120.432 114.554 0.165 0.000 2.840 157 T HA 0.343 4.694 4.350 0.000 0.000 0.287 157 T C -0.805 173.937 174.700 0.070 0.000 0.991 157 T CA -0.487 61.687 62.100 0.123 0.000 0.964 157 T CB 1.417 70.364 68.868 0.131 0.000 0.954 157 T HN 0.442 nan 8.240 nan 0.000 0.438 158 E N 3.190 123.419 120.200 0.048 0.000 2.146 158 E HA 0.368 4.718 4.350 0.000 0.000 0.282 158 E C -0.803 175.810 176.600 0.022 0.000 0.989 158 E CA -0.361 56.058 56.400 0.032 0.000 0.799 158 E CB 1.219 30.936 29.700 0.028 0.000 1.088 158 E HN 0.534 nan 8.360 nan 0.000 0.397 159 L N 3.905 125.137 121.223 0.014 0.000 2.313 159 L HA 0.372 4.712 4.340 0.000 0.000 0.283 159 L C 0.081 176.954 176.870 0.004 0.000 1.013 159 L CA -0.513 54.331 54.840 0.006 0.000 0.816 159 L CB 1.193 43.252 42.059 -0.001 0.000 1.236 159 L HN 0.227 nan 8.230 nan 0.000 0.419 160 N N 5.189 123.891 118.700 0.004 0.000 2.524 160 N HA 0.498 5.238 4.740 0.000 0.000 0.261 160 N C -1.025 174.486 175.510 0.002 0.000 0.998 160 N CA -0.284 52.768 53.050 0.003 0.000 0.915 160 N CB 1.977 40.467 38.487 0.005 0.000 1.187 160 N HN 0.419 nan 8.380 nan 0.000 0.507 161 I N 1.365 121.935 120.570 -0.000 0.000 2.493 161 I HA 0.607 4.777 4.170 0.000 0.000 0.298 161 I C 0.040 176.157 176.117 0.000 0.000 0.998 161 I CA -0.855 60.444 61.300 -0.001 0.000 1.137 161 I CB 1.908 39.907 38.000 -0.003 0.000 1.310 161 I HN 0.310 nan 8.210 nan 0.000 0.445 162 A N 5.899 128.720 122.820 0.001 0.000 2.374 162 A HA 0.810 5.130 4.320 0.000 0.000 0.305 162 A C -0.732 176.854 177.584 0.003 0.000 1.053 162 A CA -0.667 51.371 52.037 0.002 0.000 0.726 162 A CB 1.266 20.267 19.000 0.002 0.000 1.229 162 A HN 0.760 nan 8.150 nan 0.000 0.431 163 R N 0.634 121.136 120.500 0.004 0.000 2.732 163 R HA 0.615 4.955 4.340 0.000 0.000 0.278 163 R C 0.451 176.754 176.300 0.005 0.000 0.976 163 R CA -0.215 55.888 56.100 0.005 0.000 0.963 163 R CB 2.080 32.384 30.300 0.006 0.000 1.150 163 R HN 0.855 nan 8.270 nan 0.000 0.478 164 G N 1.108 109.911 108.800 0.005 0.000 2.395 164 G HA2 0.339 4.299 3.960 0.000 0.000 0.283 164 G HA3 0.339 4.299 3.960 0.000 0.000 0.283 164 G C -0.890 174.013 174.900 0.005 0.000 1.178 164 G CA -0.400 44.703 45.100 0.005 0.000 0.837 164 G HN 0.403 nan 8.290 nan 0.000 0.518 165 R N 1.532 122.036 120.500 0.005 0.000 2.534 165 R HA 0.568 4.908 4.340 0.000 0.000 0.301 165 R C -0.248 176.055 176.300 0.005 0.000 0.961 165 R CA -0.768 55.335 56.100 0.006 0.000 0.871 165 R CB 1.564 31.867 30.300 0.006 0.000 1.170 165 R HN 0.568 nan 8.270 nan 0.000 0.446 166 A N 6.503 129.326 122.820 0.005 0.000 2.410 166 A HA 0.325 4.645 4.320 0.000 0.000 0.292 166 A C -0.353 177.234 177.584 0.004 0.000 1.232 166 A CA -0.256 51.783 52.037 0.004 0.000 0.893 166 A CB -0.058 18.944 19.000 0.004 0.000 1.131 166 A HN 0.630 nan 8.150 nan 0.000 0.530 167 L N 1.660 122.885 121.223 0.003 0.000 2.334 167 L HA 0.310 4.651 4.340 0.000 0.000 0.272 167 L C 0.730 177.602 176.870 0.003 0.000 1.020 167 L CA -0.937 53.904 54.840 0.003 0.000 0.812 167 L CB 1.303 43.364 42.059 0.003 0.000 1.264 167 L HN 0.606 nan 8.230 nan 0.000 0.439 168 D N 0.571 120.973 120.400 0.003 0.000 2.190 168 D HA -0.149 4.491 4.640 0.000 0.000 0.200 168 D C 2.015 178.316 176.300 0.002 0.000 0.992 168 D CA 1.530 55.532 54.000 0.002 0.000 0.854 168 D CB 0.288 41.089 40.800 0.002 0.000 0.936 168 D HN 0.443 nan 8.370 nan 0.000 0.462 169 R N -0.718 119.783 120.500 0.002 0.000 2.092 169 R HA 0.166 4.506 4.340 0.000 0.000 0.231 169 R C 1.636 177.937 176.300 0.002 0.000 1.119 169 R CA 1.066 57.167 56.100 0.002 0.000 0.970 169 R CB 0.063 30.364 30.300 0.002 0.000 0.864 169 R HN 0.223 nan 8.270 nan 0.000 0.440 170 G N -1.260 107.541 108.800 0.002 0.000 2.198 170 G HA2 -0.025 3.935 3.960 0.000 0.000 0.057 170 G HA3 -0.025 3.935 3.960 0.000 0.000 0.057 170 G C -0.655 174.246 174.900 0.003 0.000 0.803 170 G CA -0.221 44.880 45.100 0.002 0.000 1.140 170 G HN 0.154 nan 8.290 nan 0.000 0.405 175 S N 4.658 120.360 115.700 0.002 0.000 2.584 175 S HA 0.597 5.067 4.470 0.000 0.000 0.273 175 S C -0.005 174.595 174.600 0.001 0.000 1.311 175 S CA -0.623 57.578 58.200 0.001 0.000 1.034 175 S CB 0.907 64.108 63.200 0.001 0.000 0.939 175 S HN 0.532 nan 8.310 nan 0.000 0.513 176 R N 1.714 122.214 120.500 -0.000 0.000 2.758 176 R HA 0.391 4.731 4.340 0.000 0.000 0.265 176 R C -0.261 176.038 176.300 -0.003 0.000 1.016 176 R CA -0.811 55.287 56.100 -0.003 0.000 1.040 176 R CB 0.645 30.942 30.300 -0.004 0.000 1.152 176 R HN 0.579 nan 8.270 nan 0.000 0.503 177 N N 1.561 120.258 118.700 -0.004 0.000 2.482 177 N HA 0.224 4.964 4.740 0.000 0.000 0.260 177 N C -2.244 173.264 175.510 -0.002 0.000 1.236 177 N CA -1.240 51.808 53.050 -0.003 0.000 0.938 177 N CB 0.017 38.502 38.487 -0.004 0.000 1.128 177 N HN 0.185 nan 8.380 nan 0.000 0.448 178 P HA 0.090 nan 4.420 nan 0.000 0.267 178 P C -0.768 176.533 177.300 0.002 0.000 1.200 178 P CA 0.004 63.106 63.100 0.003 0.000 0.772 178 P CB 0.654 32.358 31.700 0.007 0.000 0.855 179 V N 1.961 121.877 119.914 0.003 0.000 2.569 179 V HA 0.606 4.726 4.120 0.000 0.000 0.301 179 V C -0.184 175.915 176.094 0.009 0.000 1.044 179 V CA -0.673 61.628 62.300 0.001 0.000 0.874 179 V CB 1.749 33.568 31.823 -0.008 0.000 1.002 179 V HN 0.686 nan 8.190 nan 0.000 0.424 180 A N 6.016 128.845 122.820 0.016 0.000 2.312 180 A HA 0.951 5.271 4.320 0.000 0.000 0.328 180 A C -0.946 176.659 177.584 0.035 0.000 1.158 180 A CA -0.554 51.501 52.037 0.029 0.000 0.821 180 A CB 1.002 20.021 19.000 0.033 0.000 1.170 180 A HN 0.785 nan 8.150 nan 0.000 0.490 181 L N 2.660 123.921 121.223 0.062 0.000 2.343 181 L HA 0.407 4.748 4.340 0.000 0.000 0.278 181 L C -1.372 175.605 176.870 0.179 0.000 0.996 181 L CA -0.520 54.373 54.840 0.089 0.000 0.831 181 L CB 1.499 43.591 42.059 0.055 0.000 1.232 181 L HN 0.530 nan 8.230 nan 0.000 0.413 182 I N 4.540 125.182 120.570 0.120 0.000 2.312 182 I HA 0.317 4.487 4.170 0.000 0.000 0.290 182 I C -0.354 175.826 176.117 0.106 0.000 1.008 182 I CA -0.271 61.069 61.300 0.066 0.000 1.226 182 I CB 0.659 38.650 38.000 -0.015 0.000 1.371 182 I HN 0.314 nan 8.210 nan 0.000 0.468 183 Y N 2.885 123.145 120.300 -0.066 0.000 2.545 183 Y HA 0.861 5.411 4.550 0.000 0.000 0.348 183 Y C 0.089 175.931 175.900 -0.097 0.000 1.002 183 Y CA -1.231 56.816 58.100 -0.088 0.000 1.039 183 Y CB 1.009 39.430 38.460 -0.065 0.000 1.271 183 Y HN 0.540 nan 8.280 nan 0.000 0.467 184 T N -0.663 113.827 114.554 -0.107 0.000 2.912 184 T HA 0.648 4.998 4.350 0.000 0.000 0.280 184 T C 0.516 175.209 174.700 -0.012 0.000 0.989 184 T CA -0.349 61.656 62.100 -0.159 0.000 0.995 184 T CB 1.115 69.753 68.868 -0.382 0.000 1.077 184 T HN 1.188 nan 8.240 nan 0.000 0.531 185 G N 0.926 109.744 108.800 0.030 0.000 2.365 185 G HA2 0.448 4.408 3.960 0.000 0.000 0.249 185 G HA3 0.448 4.408 3.960 0.000 0.000 0.249 185 G C 0.239 175.198 174.900 0.098 0.000 1.288 185 G CA -0.655 44.491 45.100 0.077 0.000 0.887 185 G HN 0.806 nan 8.290 nan 0.000 0.524 186 V N 0.000 119.969 119.914 0.091 0.000 2.409 186 V HA 0.000 4.120 4.120 0.000 0.000 0.244 186 V CA 0.000 62.345 62.300 0.075 0.000 1.235 186 V CB 0.000 31.858 31.823 0.059 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556