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 2o6h_1_A DATA FIRST_RESID 11 DATA SEQUENCE DAPHLLIVEA RFYDDLADAL LDGAKAALDE AGATYDVVTV PGALEIPATI DATA SEQUENCE SFALDGADNG GTEYDGFVAL GTVIRGETYH FDIVSNESCR ALTDLSVEES DATA SEQUENCE IAIGNGILTV ENEEQAWVRA RREDKDKGGF AARAALTMIG LRKKFGA 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.302 176.300 0.004 0.000 2.045 11 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 11 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 12 A N 3.865 126.690 122.820 0.008 0.000 2.386 12 A HA 0.643 4.963 4.320 0.000 0.000 0.248 12 A C -2.016 175.592 177.584 0.040 0.000 1.082 12 A CA -0.830 51.220 52.037 0.023 0.000 0.789 12 A CB 0.039 19.055 19.000 0.025 0.000 1.025 12 A HN 0.448 nan 8.150 nan 0.000 0.490 13 P HA 0.096 nan 4.420 nan 0.000 0.269 13 P C -1.013 176.360 177.300 0.122 0.000 1.215 13 P CA 0.321 63.462 63.100 0.069 0.000 0.780 13 P CB 0.474 32.204 31.700 0.049 0.000 0.898 14 H N 2.512 121.589 119.070 0.011 0.000 2.638 14 H HA 0.387 4.943 4.556 0.000 0.000 0.317 14 H C -0.606 174.785 175.328 0.105 0.000 1.006 14 H CA -0.542 55.526 56.048 0.033 0.000 1.222 14 H CB 0.108 29.841 29.762 -0.048 0.000 1.419 14 H HN 0.134 nan 8.280 nan 0.000 0.489 15 L N 4.683 125.813 121.223 -0.156 0.000 2.352 15 L HA 0.340 4.680 4.340 0.000 0.000 0.269 15 L C -0.469 176.246 176.870 -0.258 0.000 1.034 15 L CA -1.214 53.527 54.840 -0.165 0.000 0.806 15 L CB 1.334 43.342 42.059 -0.085 0.000 1.244 15 L HN 0.555 nan 8.230 nan 0.000 0.447 16 L N 3.013 123.918 121.223 -0.530 0.000 2.294 16 L HA 0.479 4.820 4.340 0.000 0.000 0.283 16 L C -0.369 176.328 176.870 -0.289 0.000 1.015 16 L CA 0.037 54.479 54.840 -0.664 0.000 0.831 16 L CB 0.724 41.922 42.059 -1.436 0.000 1.217 16 L HN 0.339 nan 8.230 nan 0.000 0.420 17 I N 5.963 126.442 120.570 -0.152 0.000 2.337 17 I HA 0.234 4.404 4.170 0.000 0.000 0.291 17 I C -0.453 175.632 176.117 -0.054 0.000 1.046 17 I CA -0.493 60.748 61.300 -0.099 0.000 1.324 17 I CB 1.142 39.069 38.000 -0.121 0.000 1.409 17 I HN 0.281 nan 8.210 nan 0.000 0.494 18 V N 7.015 126.912 119.914 -0.027 0.000 2.313 18 V HA 0.206 4.326 4.120 0.000 0.000 0.278 18 V C -0.002 176.081 176.094 -0.019 0.000 1.017 18 V CA -0.600 61.691 62.300 -0.015 0.000 0.823 18 V CB 1.128 32.947 31.823 -0.006 0.000 1.010 18 V HN 0.788 nan 8.190 nan 0.000 0.443 19 E N 3.965 124.158 120.200 -0.011 0.000 2.166 19 E HA 0.799 5.149 4.350 0.000 0.000 0.275 19 E C -0.445 176.157 176.600 0.003 0.000 0.941 19 E CA -0.868 55.528 56.400 -0.006 0.000 0.784 19 E CB 2.092 31.792 29.700 -0.000 0.000 1.115 19 E HN 0.601 nan 8.360 nan 0.000 0.399 20 A N 4.043 126.865 122.820 0.004 0.000 2.294 20 A HA 0.310 4.630 4.320 0.000 0.000 0.316 20 A C -0.183 177.434 177.584 0.055 0.000 1.359 20 A CA -0.731 51.316 52.037 0.018 0.000 0.956 20 A CB 0.184 19.179 19.000 -0.009 0.000 1.155 20 A HN 0.680 nan 8.150 nan 0.000 0.544 21 R N 3.178 123.717 120.500 0.065 0.000 2.522 21 R HA 0.387 4.728 4.340 0.000 0.000 0.290 21 R C -0.593 175.757 176.300 0.084 0.000 1.216 21 R CA -0.248 55.894 56.100 0.069 0.000 1.250 21 R CB -0.077 30.246 30.300 0.039 0.000 1.143 21 R HN 0.770 nan 8.270 nan 0.000 0.553 22 F N 2.190 122.083 119.950 -0.096 0.000 2.453 22 F HA 0.252 4.779 4.527 0.000 0.000 0.284 22 F C -0.443 175.135 175.800 -0.370 0.000 1.065 22 F CA 0.259 58.105 58.000 -0.258 0.000 1.411 22 F CB 0.568 39.352 39.000 -0.359 0.000 1.131 22 F HN 0.314 nan 8.300 nan 0.000 0.582 23 Y N 1.043 121.408 120.300 0.108 0.000 2.721 23 Y HA 0.202 4.752 4.550 0.000 0.000 0.328 23 Y C 0.945 176.843 175.900 -0.002 0.000 1.003 23 Y CA -0.896 57.214 58.100 0.016 0.000 1.275 23 Y CB 0.545 39.027 38.460 0.035 0.000 1.097 23 Y HN 0.006 nan 8.280 nan 0.000 0.514 24 D N 1.291 121.740 120.400 0.081 0.000 2.157 24 D HA -0.257 4.384 4.640 0.000 0.000 0.191 24 D C 1.348 177.709 176.300 0.100 0.000 1.004 24 D CA 2.228 56.269 54.000 0.069 0.000 0.854 24 D CB 0.368 41.193 40.800 0.041 0.000 0.936 24 D HN 0.575 nan 8.370 nan 0.000 0.446 25 D N -0.620 119.869 120.400 0.148 0.000 2.084 25 D HA -0.081 4.559 4.640 0.000 0.000 0.196 25 D C 2.325 178.692 176.300 0.111 0.000 0.985 25 D CA 0.468 54.592 54.000 0.207 0.000 0.826 25 D CB -0.432 40.596 40.800 0.381 0.000 0.978 25 D HN 0.272 nan 8.370 nan 0.000 0.456 26 L N 0.879 122.045 121.223 -0.096 0.000 2.081 26 L HA -0.219 4.122 4.340 0.000 0.000 0.212 26 L C 2.537 179.333 176.870 -0.124 0.000 1.080 26 L CA 1.200 55.815 54.840 -0.376 0.000 0.754 26 L CB -0.489 41.295 42.059 -0.457 0.000 0.893 26 L HN -0.017 nan 8.230 nan 0.000 0.433 27 A N -0.006 122.810 122.820 -0.008 0.000 1.892 27 A HA -0.276 4.044 4.320 0.000 0.000 0.218 27 A C 1.969 179.563 177.584 0.017 0.000 1.188 27 A CA 2.242 54.289 52.037 0.018 0.000 0.631 27 A CB -0.595 18.433 19.000 0.047 0.000 0.822 27 A HN 0.398 nan 8.150 nan 0.000 0.447 28 D N -0.112 120.314 120.400 0.043 0.000 2.117 28 D HA -0.051 4.589 4.640 0.000 0.000 0.197 28 D C 2.301 178.636 176.300 0.058 0.000 0.987 28 D CA 1.491 55.526 54.000 0.058 0.000 0.829 28 D CB -0.516 40.337 40.800 0.087 0.000 0.961 28 D HN 0.432 nan 8.370 nan 0.000 0.460 29 A N 1.117 123.979 122.820 0.070 0.000 1.865 29 A HA -0.166 4.154 4.320 0.000 0.000 0.217 29 A C 2.457 180.058 177.584 0.028 0.000 1.191 29 A CA 1.117 53.203 52.037 0.082 0.000 0.623 29 A CB -0.951 18.114 19.000 0.109 0.000 0.826 29 A HN 0.201 nan 8.150 nan 0.000 0.444 30 L N -1.279 119.936 121.223 -0.013 0.000 2.012 30 L HA -0.196 4.144 4.340 0.000 0.000 0.210 30 L C 2.593 179.453 176.870 -0.018 0.000 1.073 30 L CA 1.296 56.124 54.840 -0.019 0.000 0.748 30 L CB -0.544 41.494 42.059 -0.035 0.000 0.891 30 L HN 0.449 nan 8.230 nan 0.000 0.431 31 L N 0.423 121.638 121.223 -0.014 0.000 2.083 31 L HA -0.258 4.082 4.340 0.000 0.000 0.209 31 L C 2.051 178.905 176.870 -0.027 0.000 1.083 31 L CA 2.095 56.919 54.840 -0.027 0.000 0.752 31 L CB -0.620 41.435 42.059 -0.006 0.000 0.899 31 L HN 0.279 nan 8.230 nan 0.000 0.433 32 D N -1.221 119.182 120.400 0.005 0.000 2.117 32 D HA -0.145 4.495 4.640 0.000 0.000 0.197 32 D C 2.155 178.458 176.300 0.006 0.000 0.987 32 D CA 1.437 55.447 54.000 0.018 0.000 0.829 32 D CB -0.408 40.418 40.800 0.043 0.000 0.961 32 D HN 0.369 nan 8.370 nan 0.000 0.460 33 G N -0.275 108.528 108.800 0.006 0.000 2.422 33 G HA2 -0.081 3.879 3.960 0.000 0.000 0.218 33 G HA3 -0.081 3.879 3.960 0.000 0.000 0.218 33 G C 1.645 176.532 174.900 -0.020 0.000 1.140 33 G CA 0.920 46.024 45.100 0.007 0.000 0.775 33 G HN 0.434 nan 8.290 nan 0.000 0.545 34 A N 1.130 123.917 122.820 -0.056 0.000 1.854 34 A HA 0.071 4.392 4.320 0.000 0.000 0.214 34 A C 2.270 179.741 177.584 -0.188 0.000 1.192 34 A CA 1.833 53.802 52.037 -0.114 0.000 0.611 34 A CB -0.347 18.567 19.000 -0.143 0.000 0.832 34 A HN 0.322 nan 8.150 nan 0.000 0.442 35 K N 0.034 120.306 120.400 -0.214 0.000 2.209 35 K HA -0.022 4.298 4.320 0.000 0.000 0.204 35 K C 2.150 178.726 176.600 -0.040 0.000 1.048 35 K CA 1.000 57.145 56.287 -0.236 0.000 0.940 35 K CB -0.296 32.148 32.500 -0.092 0.000 0.729 35 K HN 0.462 nan 8.250 nan 0.000 0.451 36 A N 1.499 124.309 122.820 -0.017 0.000 1.855 36 A HA -0.106 4.214 4.320 0.000 0.000 0.215 36 A C 2.407 180.003 177.584 0.019 0.000 1.191 36 A CA 1.814 53.862 52.037 0.020 0.000 0.613 36 A CB -0.877 18.136 19.000 0.021 0.000 0.829 36 A HN 0.308 nan 8.150 nan 0.000 0.442 37 A N -0.247 122.571 122.820 -0.004 0.000 1.902 37 A HA -0.056 4.264 4.320 0.000 0.000 0.217 37 A C 2.199 179.787 177.584 0.007 0.000 1.181 37 A CA 1.569 53.605 52.037 -0.003 0.000 0.623 37 A CB -0.661 18.328 19.000 -0.019 0.000 0.818 37 A HN 0.480 nan 8.150 nan 0.000 0.443 38 L N -0.608 120.611 121.223 -0.006 0.000 2.017 38 L HA -0.185 4.155 4.340 0.000 0.000 0.208 38 L C 2.174 179.128 176.870 0.141 0.000 1.073 38 L CA 1.502 56.377 54.840 0.059 0.000 0.745 38 L CB -0.854 41.220 42.059 0.025 0.000 0.894 38 L HN 0.299 nan 8.230 nan 0.000 0.432 39 D N 0.025 120.526 120.400 0.169 0.000 2.123 39 D HA -0.244 4.397 4.640 0.000 0.000 0.196 39 D C 2.035 178.385 176.300 0.083 0.000 0.992 39 D CA 1.319 55.409 54.000 0.151 0.000 0.833 39 D CB -0.075 40.810 40.800 0.141 0.000 0.954 39 D HN 0.398 nan 8.370 nan 0.000 0.455 40 E N 0.314 120.551 120.200 0.060 0.000 2.153 40 E HA -0.119 4.231 4.350 0.000 0.000 0.194 40 E C 1.789 178.410 176.600 0.035 0.000 0.988 40 E CA 0.865 57.289 56.400 0.040 0.000 0.811 40 E CB 0.056 29.773 29.700 0.029 0.000 0.746 40 E HN 0.169 nan 8.360 nan 0.000 0.466 41 A N 0.126 122.970 122.820 0.040 0.000 2.119 41 A HA 0.146 4.467 4.320 0.000 0.000 0.216 41 A C 1.847 179.454 177.584 0.038 0.000 1.152 41 A CA 1.129 53.185 52.037 0.032 0.000 0.708 41 A CB -0.405 18.613 19.000 0.029 0.000 0.805 41 A HN 0.492 nan 8.150 nan 0.000 0.460 42 G N -2.268 106.563 108.800 0.052 0.000 2.132 42 G HA2 0.127 4.088 3.960 0.000 0.000 0.234 42 G HA3 0.127 4.088 3.960 0.000 0.000 0.234 42 G C 0.284 175.216 174.900 0.054 0.000 0.989 42 G CA 0.347 45.474 45.100 0.044 0.000 0.676 42 G HN 1.556 nan 8.290 nan 0.000 0.522 43 A N 0.211 123.083 122.820 0.086 0.000 2.310 43 A HA 0.886 5.206 4.320 0.000 0.000 0.299 43 A C 0.746 178.412 177.584 0.136 0.000 1.147 43 A CA 0.774 52.875 52.037 0.107 0.000 0.818 43 A CB 0.727 19.795 19.000 0.113 0.000 1.096 43 A HN 1.644 nan 8.150 nan 0.000 0.495 44 T N -0.742 113.870 114.554 0.097 0.000 2.912 44 T HA 0.776 5.126 4.350 0.000 0.000 0.280 44 T C -0.395 174.314 174.700 0.014 0.000 0.989 44 T CA -0.178 61.902 62.100 -0.033 0.000 0.995 44 T CB 0.835 69.750 68.868 0.078 0.000 1.077 44 T HN 1.286 nan 8.240 nan 0.000 0.531 45 Y N -2.329 117.986 120.300 0.025 0.000 2.750 45 Y HA 0.744 5.295 4.550 0.000 0.000 0.335 45 Y C -1.823 174.051 175.900 -0.043 0.000 1.252 45 Y CA -1.519 56.464 58.100 -0.196 0.000 1.064 45 Y CB 0.547 38.930 38.460 -0.128 0.000 1.321 45 Y HN 0.547 nan 8.280 nan 0.000 0.451 46 D N 0.535 121.034 120.400 0.165 0.000 2.738 46 D HA 0.563 5.203 4.640 0.000 0.000 0.237 46 D C -1.384 175.004 176.300 0.146 0.000 1.123 46 D CA -0.492 53.626 54.000 0.197 0.000 0.856 46 D CB 3.108 44.071 40.800 0.273 0.000 1.552 46 D HN 0.468 nan 8.370 nan 0.000 0.480 47 V N 1.773 121.773 119.914 0.143 0.000 2.357 47 V HA 0.357 4.477 4.120 0.000 0.000 0.284 47 V C -0.070 176.061 176.094 0.063 0.000 1.018 47 V CA -0.742 61.607 62.300 0.083 0.000 0.841 47 V CB 1.857 33.736 31.823 0.093 0.000 0.991 47 V HN 0.304 nan 8.190 nan 0.000 0.437 48 V N 4.941 124.877 119.914 0.036 0.000 2.513 48 V HA 0.632 4.752 4.120 0.000 0.000 0.299 48 V C 0.167 176.281 176.094 0.034 0.000 1.035 48 V CA 0.085 62.412 62.300 0.045 0.000 0.889 48 V CB 2.560 34.412 31.823 0.048 0.000 0.988 48 V HN 0.959 nan 8.190 nan 0.000 0.440 49 T N 5.916 120.495 114.554 0.041 0.000 2.859 49 T HA 0.694 5.045 4.350 0.000 0.000 0.281 49 T C -0.498 174.224 174.700 0.036 0.000 1.005 49 T CA -0.284 61.836 62.100 0.034 0.000 1.025 49 T CB 1.464 70.354 68.868 0.036 0.000 0.977 49 T HN 0.928 nan 8.240 nan 0.000 0.458 50 V N 1.379 121.310 119.914 0.028 0.000 3.102 50 V HA 0.666 4.787 4.120 0.000 0.000 0.312 50 V C -2.160 173.956 176.094 0.037 0.000 1.135 50 V CA -2.269 60.048 62.300 0.028 0.000 1.022 50 V CB 1.974 33.799 31.823 0.003 0.000 1.056 50 V HN 0.534 nan 8.190 nan 0.000 0.436 51 P HA 0.204 nan 4.420 nan 0.000 0.222 51 P C 0.603 177.977 177.300 0.123 0.000 1.153 51 P CA 1.527 64.674 63.100 0.079 0.000 0.798 51 P CB 0.443 32.188 31.700 0.075 0.000 0.796 52 G N -1.712 107.117 108.800 0.049 0.000 2.677 52 G HA2 0.437 4.397 3.960 0.000 0.000 0.291 52 G HA3 0.437 4.397 3.960 0.000 0.000 0.291 52 G C 0.553 175.408 174.900 -0.075 0.000 1.435 52 G CA 0.030 45.121 45.100 -0.015 0.000 0.826 52 G HN -0.016 nan 8.290 nan 0.000 0.491 53 A N -0.210 122.532 122.820 -0.130 0.000 2.076 53 A HA 0.040 4.360 4.320 0.000 0.000 0.220 53 A C 2.239 179.736 177.584 -0.144 0.000 1.160 53 A CA 1.364 53.321 52.037 -0.135 0.000 0.653 53 A CB -0.428 18.472 19.000 -0.167 0.000 0.801 53 A HN 0.559 nan 8.150 nan 0.000 0.455 54 L N -0.027 121.106 121.223 -0.149 0.000 2.141 54 L HA -0.130 4.210 4.340 0.000 0.000 0.209 54 L C 2.014 178.812 176.870 -0.120 0.000 1.094 54 L CA 1.302 56.061 54.840 -0.135 0.000 0.763 54 L CB -0.421 41.568 42.059 -0.117 0.000 0.908 54 L HN 0.529 nan 8.230 nan 0.000 0.437 55 E N -0.060 120.078 120.200 -0.104 0.000 2.465 55 E HA 0.012 4.363 4.350 0.000 0.000 0.191 55 E C 1.880 178.387 176.600 -0.155 0.000 1.053 55 E CA 0.211 56.538 56.400 -0.122 0.000 0.869 55 E CB 0.040 29.693 29.700 -0.078 0.000 0.977 55 E HN 0.530 nan 8.360 nan 0.000 0.483 56 I N 2.467 122.954 120.570 -0.138 0.000 2.163 56 I HA -0.162 4.008 4.170 0.000 0.000 0.240 56 I C -0.287 175.716 176.117 -0.189 0.000 1.081 56 I CA 1.218 62.435 61.300 -0.138 0.000 1.353 56 I CB -1.487 36.446 38.000 -0.111 0.000 1.054 56 I HN 0.069 nan 8.210 nan 0.000 0.407 57 P HA -0.186 nan 4.420 nan 0.000 0.215 57 P C 1.395 178.519 177.300 -0.292 0.000 1.153 57 P CA 2.059 65.024 63.100 -0.225 0.000 0.853 57 P CB -0.043 31.547 31.700 -0.183 0.000 0.788 58 A N -0.483 122.135 122.820 -0.338 0.000 2.070 58 A HA -0.113 4.208 4.320 0.000 0.000 0.220 58 A C 2.269 179.309 177.584 -0.906 0.000 1.159 58 A CA 2.062 53.784 52.037 -0.525 0.000 0.656 58 A CB -1.726 16.974 19.000 -0.500 0.000 0.800 58 A HN 0.208 nan 8.150 nan 0.000 0.453 59 T N 0.068 114.238 114.554 -0.641 0.000 2.851 59 T HA 0.006 4.357 4.350 0.000 0.000 0.262 59 T C 1.763 176.324 174.700 -0.230 0.000 1.043 59 T CA 1.242 63.052 62.100 -0.484 0.000 1.140 59 T CB -0.322 68.430 68.868 -0.193 0.000 0.872 59 T HN 0.439 nan 8.240 nan 0.000 0.446 60 I N 1.167 121.577 120.570 -0.266 0.000 2.335 60 I HA -0.187 3.983 4.170 0.000 0.000 0.251 60 I C 2.749 178.717 176.117 -0.248 0.000 1.129 60 I CA 0.822 61.913 61.300 -0.349 0.000 1.402 60 I CB -0.358 37.250 38.000 -0.653 0.000 1.069 60 I HN 0.241 nan 8.210 nan 0.000 0.424 61 S N 0.801 116.365 115.700 -0.227 0.000 2.348 61 S HA -0.172 4.298 4.470 0.000 0.000 0.221 61 S C 2.080 176.755 174.600 0.125 0.000 1.033 61 S CA 1.437 59.581 58.200 -0.093 0.000 1.010 61 S CB -0.426 62.693 63.200 -0.137 0.000 0.891 61 S HN 0.398 nan 8.310 nan 0.000 0.442 62 F N 1.491 121.436 119.950 -0.007 0.000 2.154 62 F HA -0.200 4.327 4.527 0.000 0.000 0.301 62 F C 2.733 178.578 175.800 0.074 0.000 1.087 62 F CA 0.533 58.551 58.000 0.029 0.000 1.274 62 F CB -0.417 38.601 39.000 0.029 0.000 1.009 62 F HN 0.350 nan 8.300 nan 0.000 0.485 63 A N 0.522 123.524 122.820 0.302 0.000 1.930 63 A HA -0.107 4.214 4.320 0.000 0.000 0.217 63 A C 2.124 179.901 177.584 0.323 0.000 1.175 63 A CA 1.086 53.322 52.037 0.332 0.000 0.627 63 A CB -0.911 18.328 19.000 0.399 0.000 0.815 63 A HN 0.371 nan 8.150 nan 0.000 0.443 64 L N -0.717 120.654 121.223 0.246 0.000 2.056 64 L HA -0.174 4.166 4.340 0.000 0.000 0.207 64 L C 2.133 179.096 176.870 0.155 0.000 1.078 64 L CA 1.428 56.391 54.840 0.205 0.000 0.749 64 L CB -0.702 41.425 42.059 0.114 0.000 0.901 64 L HN 0.248 nan 8.230 nan 0.000 0.433 65 D N 0.337 120.823 120.400 0.144 0.000 2.123 65 D HA -0.150 4.491 4.640 0.000 0.000 0.196 65 D C 2.166 178.526 176.300 0.100 0.000 0.992 65 D CA 1.515 55.581 54.000 0.111 0.000 0.833 65 D CB -0.311 40.558 40.800 0.116 0.000 0.954 65 D HN 0.296 nan 8.370 nan 0.000 0.455 66 G N 0.320 109.196 108.800 0.126 0.000 2.418 66 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 66 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 66 G C 1.681 176.640 174.900 0.098 0.000 1.158 66 G CA 1.095 46.259 45.100 0.106 0.000 0.771 66 G HN 0.387 nan 8.290 nan 0.000 0.545 67 A N 1.054 123.951 122.820 0.129 0.000 1.940 67 A HA -0.060 4.260 4.320 0.000 0.000 0.219 67 A C 1.929 179.554 177.584 0.068 0.000 1.176 67 A CA 1.923 54.020 52.037 0.099 0.000 0.631 67 A CB -0.338 18.745 19.000 0.138 0.000 0.814 67 A HN 0.275 nan 8.150 nan 0.000 0.446 68 D N -0.296 120.147 120.400 0.072 0.000 2.378 68 D HA -0.021 4.620 4.640 0.000 0.000 0.227 68 D C 0.199 176.521 176.300 0.038 0.000 1.012 68 D CA 0.572 54.603 54.000 0.051 0.000 0.905 68 D CB -0.371 40.460 40.800 0.052 0.000 0.895 68 D HN 0.632 nan 8.370 nan 0.000 0.532 69 N N -0.726 117.997 118.700 0.039 0.000 2.497 69 N HA 0.237 4.978 4.740 0.000 0.000 0.284 69 N C 0.755 176.278 175.510 0.022 0.000 1.459 69 N CA -0.083 52.983 53.050 0.027 0.000 0.899 69 N CB 1.522 40.025 38.487 0.026 0.000 1.316 69 N HN -0.013 nan 8.380 nan 0.000 0.500 70 G N 0.288 109.100 108.800 0.020 0.000 2.189 70 G HA2 -0.295 3.665 3.960 0.000 0.000 0.267 70 G HA3 -0.295 3.665 3.960 0.000 0.000 0.267 70 G C 0.642 175.546 174.900 0.006 0.000 0.975 70 G CA 0.157 45.263 45.100 0.009 0.000 0.644 70 G HN 0.520 nan 8.290 nan 0.000 0.537 71 G N -0.610 108.203 108.800 0.022 0.000 2.631 71 G HA2 0.467 4.427 3.960 0.000 0.000 0.271 71 G HA3 0.467 4.427 3.960 0.000 0.000 0.271 71 G C 0.540 175.436 174.900 -0.007 0.000 1.302 71 G CA 0.626 45.740 45.100 0.024 0.000 1.002 71 G HN 0.695 nan 8.290 nan 0.000 0.519 72 T N 0.502 115.038 114.554 -0.030 0.000 2.946 72 T HA 0.161 4.511 4.350 0.000 0.000 0.311 72 T C 0.123 174.690 174.700 -0.221 0.000 1.063 72 T CA 0.701 62.693 62.100 -0.180 0.000 1.139 72 T CB 0.594 69.285 68.868 -0.295 0.000 0.994 72 T HN 0.413 nan 8.240 nan 0.000 0.547 73 E N 1.597 121.628 120.200 -0.282 0.000 2.155 73 E HA 0.279 4.630 4.350 0.000 0.000 0.264 73 E C -1.102 175.358 176.600 -0.234 0.000 0.886 73 E CA -0.486 55.823 56.400 -0.152 0.000 0.752 73 E CB 0.897 30.568 29.700 -0.048 0.000 1.133 73 E HN 0.564 nan 8.360 nan 0.000 0.414 74 Y N 1.655 121.958 120.300 0.005 0.000 2.334 74 Y HA 0.093 4.643 4.550 0.000 0.000 0.328 74 Y C 1.123 176.949 175.900 -0.122 0.000 1.130 74 Y CA -0.589 57.429 58.100 -0.138 0.000 1.163 74 Y CB 0.919 39.065 38.460 -0.524 0.000 1.207 74 Y HN 0.509 nan 8.280 nan 0.000 0.471 75 D N 1.220 121.647 120.400 0.046 0.000 2.224 75 D HA 0.121 4.761 4.640 0.000 0.000 0.205 75 D C 0.849 177.167 176.300 0.029 0.000 0.965 75 D CA 1.083 55.109 54.000 0.044 0.000 0.852 75 D CB 0.304 41.131 40.800 0.045 0.000 0.947 75 D HN 0.751 nan 8.370 nan 0.000 0.494 76 G N -1.293 107.454 108.800 -0.088 0.000 2.559 76 G HA2 0.489 4.449 3.960 0.000 0.000 0.291 76 G HA3 0.489 4.449 3.960 0.000 0.000 0.291 76 G C -1.719 172.973 174.900 -0.348 0.000 1.424 76 G CA -0.851 44.221 45.100 -0.047 0.000 0.786 76 G HN -0.067 nan 8.290 nan 0.000 0.485 77 F N -0.903 119.030 119.950 -0.027 0.000 2.577 77 F HA 0.719 5.247 4.527 0.000 0.000 0.318 77 F C -0.043 175.712 175.800 -0.076 0.000 1.065 77 F CA -1.008 56.944 58.000 -0.080 0.000 0.929 77 F CB 2.769 41.713 39.000 -0.095 0.000 1.237 77 F HN 0.284 nan 8.300 nan 0.000 0.468 78 V N 1.916 121.877 119.914 0.079 0.000 2.443 78 V HA 0.741 4.861 4.120 0.000 0.000 0.293 78 V C -0.566 175.535 176.094 0.011 0.000 1.021 78 V CA -0.962 61.346 62.300 0.014 0.000 0.848 78 V CB 1.414 33.204 31.823 -0.056 0.000 0.998 78 V HN 0.899 nan 8.190 nan 0.000 0.424 79 A N 6.718 129.541 122.820 0.006 0.000 2.260 79 A HA 0.879 5.199 4.320 0.000 0.000 0.314 79 A C -0.769 176.802 177.584 -0.023 0.000 1.257 79 A CA -0.345 51.682 52.037 -0.017 0.000 0.871 79 A CB 0.392 19.372 19.000 -0.033 0.000 1.166 79 A HN 0.804 nan 8.150 nan 0.000 0.522 80 L N 2.593 123.799 121.223 -0.027 0.000 2.365 80 L HA 0.852 5.192 4.340 0.000 0.000 0.273 80 L C 0.517 177.374 176.870 -0.023 0.000 1.000 80 L CA -0.376 54.449 54.840 -0.025 0.000 0.819 80 L CB 2.393 44.437 42.059 -0.026 0.000 1.284 80 L HN 0.906 nan 8.230 nan 0.000 0.418 81 G N 0.709 109.496 108.800 -0.022 0.000 2.506 81 G HA2 0.641 4.601 3.960 0.000 0.000 0.292 81 G HA3 0.641 4.601 3.960 0.000 0.000 0.292 81 G C -1.614 173.284 174.900 -0.003 0.000 1.425 81 G CA -0.335 44.758 45.100 -0.010 0.000 0.788 81 G HN 0.348 nan 8.290 nan 0.000 0.490 82 T N -0.323 114.256 114.554 0.043 0.000 3.193 82 T HA 0.536 4.886 4.350 0.000 0.000 0.332 82 T C -1.131 173.658 174.700 0.149 0.000 1.208 82 T CA -0.388 61.748 62.100 0.059 0.000 1.080 82 T CB 1.744 70.629 68.868 0.029 0.000 1.180 82 T HN 0.889 nan 8.240 nan 0.000 0.469 83 V N 4.354 124.327 119.914 0.098 0.000 2.443 83 V HA 0.563 4.683 4.120 0.000 0.000 0.293 83 V C -0.424 175.858 176.094 0.314 0.000 1.021 83 V CA -0.823 61.585 62.300 0.179 0.000 0.848 83 V CB 1.459 33.255 31.823 -0.045 0.000 0.998 83 V HN 0.807 nan 8.190 nan 0.000 0.424 84 I N 4.102 124.820 120.570 0.246 0.000 2.336 84 I HA 0.501 4.671 4.170 0.000 0.000 0.292 84 I C 0.596 176.702 176.117 -0.018 0.000 0.991 84 I CA -0.540 60.779 61.300 0.032 0.000 1.227 84 I CB 1.313 39.229 38.000 -0.140 0.000 1.366 84 I HN 0.601 nan 8.210 nan 0.000 0.466 85 R N 4.104 124.254 120.500 -0.584 0.000 2.623 85 R HA 0.326 4.666 4.340 0.000 0.000 0.271 85 R C 0.305 176.460 176.300 -0.242 0.000 1.043 85 R CA 0.383 55.995 56.100 -0.813 0.000 1.083 85 R CB 0.698 30.236 30.300 -1.271 0.000 0.974 85 R HN 0.909 nan 8.270 nan 0.000 0.436 86 G N 2.107 110.864 108.800 -0.071 0.000 3.407 86 G HA2 0.083 4.043 3.960 0.000 0.000 0.187 86 G HA3 0.083 4.043 3.960 0.000 0.000 0.187 86 G C -0.319 174.590 174.900 0.014 0.000 1.262 86 G CA -0.316 44.792 45.100 0.014 0.000 0.808 86 G HN 0.693 nan 8.290 nan 0.000 0.687 87 E N -0.620 119.614 120.200 0.057 0.000 2.489 87 E HA 0.220 4.571 4.350 0.000 0.000 0.204 87 E C 0.056 176.710 176.600 0.090 0.000 1.006 87 E CA 0.100 56.533 56.400 0.056 0.000 0.936 87 E CB 1.049 30.779 29.700 0.050 0.000 1.002 87 E HN 0.174 nan 8.360 nan 0.000 0.488 88 T N -0.379 114.251 114.554 0.127 0.000 2.952 88 T HA 0.109 4.459 4.350 0.000 0.000 0.286 88 T C -0.273 174.577 174.700 0.251 0.000 1.024 88 T CA -0.563 61.643 62.100 0.177 0.000 1.029 88 T CB 0.983 69.954 68.868 0.173 0.000 1.094 88 T HN 0.072 nan 8.240 nan 0.000 0.515 89 Y N 0.754 121.132 120.300 0.131 0.000 2.583 89 Y HA 0.014 4.564 4.550 0.000 0.000 0.293 89 Y C 2.258 178.253 175.900 0.157 0.000 1.157 89 Y CA 1.120 59.300 58.100 0.132 0.000 1.315 89 Y CB -0.358 38.153 38.460 0.085 0.000 1.021 89 Y HN 0.869 nan 8.280 nan 0.000 0.536 90 H N -0.884 118.239 119.070 0.089 0.000 2.387 90 H HA -0.252 4.304 4.556 0.000 0.000 0.299 90 H C 1.957 177.231 175.328 -0.089 0.000 1.099 90 H CA 1.611 57.653 56.048 -0.009 0.000 1.315 90 H CB -0.337 29.442 29.762 0.029 0.000 1.380 90 H HN 0.499 nan 8.280 nan 0.000 0.513 91 F N 2.020 121.880 119.950 -0.149 0.000 2.043 91 F HA -0.250 4.277 4.527 0.000 0.000 0.297 91 F C 1.837 177.451 175.800 -0.310 0.000 1.121 91 F CA 2.247 60.120 58.000 -0.212 0.000 1.199 91 F CB -0.641 38.294 39.000 -0.107 0.000 0.968 91 F HN 0.131 nan 8.300 nan 0.000 0.478 92 D N 0.837 120.958 120.400 -0.465 0.000 2.126 92 D HA -0.255 4.385 4.640 0.000 0.000 0.190 92 D C 2.382 178.293 176.300 -0.648 0.000 1.001 92 D CA 2.493 56.105 54.000 -0.648 0.000 0.841 92 D CB -0.470 39.821 40.800 -0.849 0.000 0.949 92 D HN 0.400 nan 8.370 nan 0.000 0.446 93 I N 0.164 120.360 120.570 -0.623 0.000 2.076 93 I HA -0.275 3.895 4.170 0.000 0.000 0.237 93 I C 2.371 178.238 176.117 -0.418 0.000 1.059 93 I CA 0.849 61.901 61.300 -0.414 0.000 1.317 93 I CB -0.435 37.415 38.000 -0.250 0.000 1.037 93 I HN -0.043 nan 8.210 nan 0.000 0.398 94 V N 0.533 120.120 119.914 -0.544 0.000 2.324 94 V HA -0.314 3.806 4.120 0.000 0.000 0.250 94 V C 2.518 178.344 176.094 -0.447 0.000 1.060 94 V CA 2.356 64.349 62.300 -0.512 0.000 1.042 94 V CB -0.673 30.769 31.823 -0.636 0.000 0.650 94 V HN 0.410 nan 8.190 nan 0.000 0.450 95 S N 0.207 115.562 115.700 -0.574 0.000 2.355 95 S HA -0.150 4.321 4.470 0.000 0.000 0.222 95 S C 1.859 176.243 174.600 -0.359 0.000 1.031 95 S CA 1.361 59.247 58.200 -0.524 0.000 0.993 95 S CB -0.422 62.286 63.200 -0.821 0.000 0.859 95 S HN 0.614 nan 8.310 nan 0.000 0.453 96 N N 1.353 119.845 118.700 -0.347 0.000 2.080 96 N HA -0.064 4.677 4.740 0.000 0.000 0.189 96 N C 1.699 177.100 175.510 -0.182 0.000 1.036 96 N CA 1.095 54.005 53.050 -0.232 0.000 0.846 96 N CB -0.441 37.922 38.487 -0.206 0.000 1.015 96 N HN 0.327 nan 8.380 nan 0.000 0.423 97 E N 0.836 120.922 120.200 -0.189 0.000 2.047 97 E HA -0.090 4.261 4.350 0.000 0.000 0.191 97 E C 2.126 178.637 176.600 -0.148 0.000 0.987 97 E CA 1.070 57.382 56.400 -0.148 0.000 0.799 97 E CB -0.789 28.828 29.700 -0.138 0.000 0.752 97 E HN 0.461 nan 8.360 nan 0.000 0.449 98 S N 0.503 116.098 115.700 -0.175 0.000 2.359 98 S HA -0.182 4.288 4.470 0.000 0.000 0.224 98 S C 2.425 176.940 174.600 -0.141 0.000 1.035 98 S CA 1.449 59.553 58.200 -0.161 0.000 1.018 98 S CB -0.894 62.199 63.200 -0.179 0.000 0.876 98 S HN 0.276 nan 8.310 nan 0.000 0.448 99 C N 1.415 120.628 119.300 -0.144 0.000 2.457 99 C HA 0.188 4.649 4.460 0.000 0.000 0.278 99 C C 2.986 177.916 174.990 -0.100 0.000 1.309 99 C CA 0.695 59.643 59.018 -0.117 0.000 1.735 99 C CB -1.306 26.363 27.740 -0.119 0.000 1.992 99 C HN 0.653 nan 8.230 nan 0.000 0.493 100 R N 1.217 121.655 120.500 -0.103 0.000 2.062 100 R HA -0.094 4.246 4.340 0.000 0.000 0.231 100 R C 2.268 178.518 176.300 -0.084 0.000 1.136 100 R CA 1.731 57.780 56.100 -0.085 0.000 0.948 100 R CB -0.452 29.799 30.300 -0.081 0.000 0.845 100 R HN 0.454 nan 8.270 nan 0.000 0.430 101 A N 1.103 123.866 122.820 -0.095 0.000 1.972 101 A HA -0.123 4.197 4.320 0.000 0.000 0.219 101 A C 2.139 179.659 177.584 -0.107 0.000 1.169 101 A CA 0.909 52.887 52.037 -0.098 0.000 0.635 101 A CB -0.474 18.461 19.000 -0.108 0.000 0.810 101 A HN 0.419 nan 8.150 nan 0.000 0.446 102 L N -0.865 120.292 121.223 -0.110 0.000 2.217 102 L HA -0.094 4.246 4.340 0.000 0.000 0.211 102 L C 2.301 179.115 176.870 -0.092 0.000 1.107 102 L CA 1.693 56.465 54.840 -0.113 0.000 0.783 102 L CB -0.205 41.791 42.059 -0.105 0.000 0.919 102 L HN 0.388 nan 8.230 nan 0.000 0.442 103 T N -1.357 113.151 114.554 -0.077 0.000 3.009 103 T HA -0.089 4.261 4.350 0.000 0.000 0.258 103 T C 1.310 175.974 174.700 -0.059 0.000 1.063 103 T CA 0.705 62.769 62.100 -0.060 0.000 1.139 103 T CB -0.008 68.830 68.868 -0.051 0.000 0.890 103 T HN 0.283 nan 8.240 nan 0.000 0.471 104 D N 1.373 121.734 120.400 -0.065 0.000 2.097 104 D HA -0.039 4.601 4.640 0.000 0.000 0.195 104 D C 2.063 178.324 176.300 -0.065 0.000 0.989 104 D CA 0.628 54.593 54.000 -0.059 0.000 0.827 104 D CB -0.416 40.348 40.800 -0.059 0.000 0.966 104 D HN 0.146 nan 8.370 nan 0.000 0.456 105 L N 1.381 122.554 121.223 -0.084 0.000 2.043 105 L HA -0.217 4.123 4.340 0.000 0.000 0.212 105 L C 2.355 179.172 176.870 -0.089 0.000 1.075 105 L CA 2.039 56.818 54.840 -0.101 0.000 0.752 105 L CB -0.983 40.988 42.059 -0.146 0.000 0.891 105 L HN 0.058 nan 8.230 nan 0.000 0.432 106 S N -2.169 113.484 115.700 -0.079 0.000 2.399 106 S HA -0.138 4.332 4.470 0.000 0.000 0.231 106 S C 1.758 176.336 174.600 -0.038 0.000 1.022 106 S CA 1.426 59.595 58.200 -0.052 0.000 0.983 106 S CB -0.929 62.248 63.200 -0.038 0.000 0.803 106 S HN 0.272 nan 8.310 nan 0.000 0.480 107 V N 1.318 121.206 119.914 -0.043 0.000 2.436 107 V HA 0.065 4.185 4.120 0.000 0.000 0.240 107 V C 2.673 178.745 176.094 -0.036 0.000 1.040 107 V CA 1.470 63.747 62.300 -0.039 0.000 1.052 107 V CB -1.039 30.760 31.823 -0.040 0.000 0.707 107 V HN 0.328 nan 8.190 nan 0.000 0.469 108 E N 0.541 120.717 120.200 -0.039 0.000 2.070 108 E HA -0.220 4.131 4.350 0.000 0.000 0.197 108 E C 2.124 178.708 176.600 -0.026 0.000 1.004 108 E CA 1.609 57.989 56.400 -0.033 0.000 0.805 108 E CB -0.091 29.587 29.700 -0.037 0.000 0.744 108 E HN 0.498 nan 8.360 nan 0.000 0.451 109 E N -0.293 119.889 120.200 -0.030 0.000 2.474 109 E HA 0.107 4.457 4.350 0.000 0.000 0.194 109 E C -0.142 176.458 176.600 0.001 0.000 1.041 109 E CA 0.133 56.523 56.400 -0.016 0.000 0.874 109 E CB 0.492 30.172 29.700 -0.033 0.000 0.914 109 E HN -0.027 nan 8.360 nan 0.000 0.498 110 S N 0.747 116.444 115.700 -0.007 0.000 3.608 110 S HA -0.185 4.285 4.470 0.000 0.000 0.382 110 S C 0.240 174.861 174.600 0.035 0.000 0.945 110 S CA 0.669 58.872 58.200 0.005 0.000 1.256 110 S CB -2.030 61.173 63.200 0.004 0.000 0.913 110 S HN 0.444 nan 8.310 nan 0.000 0.518 111 I N -2.451 118.143 120.570 0.039 0.000 2.785 111 I HA 0.904 5.075 4.170 0.000 0.000 0.302 111 I C 0.040 176.217 176.117 0.100 0.000 1.069 111 I CA -1.534 59.824 61.300 0.096 0.000 1.045 111 I CB 2.139 40.214 38.000 0.125 0.000 1.236 111 I HN 0.188 nan 8.210 nan 0.000 0.429 112 A N 6.620 129.527 122.820 0.145 0.000 2.396 112 A HA 0.671 4.991 4.320 0.000 0.000 0.279 112 A C -0.338 177.340 177.584 0.157 0.000 1.165 112 A CA -0.101 52.007 52.037 0.119 0.000 0.824 112 A CB -0.290 18.769 19.000 0.099 0.000 1.100 112 A HN 0.663 nan 8.150 nan 0.000 0.516 113 I N 3.076 123.702 120.570 0.093 0.000 2.468 113 I HA 0.345 4.515 4.170 0.000 0.000 0.284 113 I C 0.704 176.847 176.117 0.043 0.000 1.038 113 I CA -0.487 60.864 61.300 0.086 0.000 1.083 113 I CB 2.058 40.071 38.000 0.023 0.000 1.223 113 I HN 0.705 nan 8.210 nan 0.000 0.443 114 G N 4.084 112.909 108.800 0.041 0.000 2.355 114 G HA2 0.123 4.083 3.960 0.000 0.000 0.276 114 G HA3 0.123 4.083 3.960 0.000 0.000 0.276 114 G C -0.305 174.609 174.900 0.024 0.000 1.198 114 G CA -0.299 44.813 45.100 0.019 0.000 0.876 114 G HN 0.587 nan 8.290 nan 0.000 0.478 115 N N 1.835 120.555 118.700 0.034 0.000 2.500 115 N HA 0.264 5.004 4.740 0.000 0.000 0.236 115 N C 0.685 176.218 175.510 0.038 0.000 1.022 115 N CA -0.322 52.742 53.050 0.022 0.000 0.935 115 N CB 1.299 39.794 38.487 0.013 0.000 1.147 115 N HN 0.457 nan 8.380 nan 0.000 0.512 116 G N 3.689 112.499 108.800 0.016 0.000 4.222 116 G HA2 0.251 4.211 3.960 0.000 0.000 0.301 116 G HA3 0.251 4.211 3.960 0.000 0.000 0.301 116 G C 0.293 175.185 174.900 -0.014 0.000 1.171 116 G CA -0.264 44.846 45.100 0.015 0.000 0.937 116 G HN 0.551 nan 8.290 nan 0.000 0.557 117 I N 1.505 122.058 120.570 -0.028 0.000 2.312 117 I HA 0.208 4.379 4.170 0.000 0.000 0.291 117 I C -0.350 175.738 176.117 -0.049 0.000 1.031 117 I CA -0.716 60.556 61.300 -0.047 0.000 1.293 117 I CB 1.489 39.447 38.000 -0.071 0.000 1.403 117 I HN -0.114 nan 8.210 nan 0.000 0.484 118 L N 6.295 127.491 121.223 -0.045 0.000 2.371 118 L HA 0.289 4.630 4.340 0.000 0.000 0.272 118 L C 0.472 177.329 176.870 -0.023 0.000 1.124 118 L CA 0.610 55.424 54.840 -0.043 0.000 0.816 118 L CB 1.080 43.101 42.059 -0.062 0.000 1.129 118 L HN 0.478 nan 8.230 nan 0.000 0.448 119 T N 3.222 117.780 114.554 0.007 0.000 3.068 119 T HA 0.532 4.882 4.350 0.000 0.000 0.364 119 T C -0.607 174.207 174.700 0.190 0.000 1.161 119 T CA -0.397 61.758 62.100 0.093 0.000 1.155 119 T CB 0.425 69.283 68.868 -0.016 0.000 1.060 119 T HN 0.403 nan 8.240 nan 0.000 0.513 120 V N 1.027 121.054 119.914 0.188 0.000 3.113 120 V HA 0.740 4.860 4.120 0.000 0.000 0.316 120 V C 0.973 176.979 176.094 -0.147 0.000 1.125 120 V CA -0.884 61.431 62.300 0.026 0.000 1.026 120 V CB 2.179 33.975 31.823 -0.044 0.000 1.080 120 V HN 0.383 nan 8.190 nan 0.000 0.444 121 E N 1.444 121.533 120.200 -0.185 0.000 2.230 121 E HA 0.130 4.480 4.350 0.000 0.000 0.192 121 E C 0.302 176.777 176.600 -0.207 0.000 0.987 121 E CA 1.378 57.616 56.400 -0.271 0.000 0.841 121 E CB 0.059 29.656 29.700 -0.173 0.000 0.783 121 E HN 1.029 nan 8.360 nan 0.000 0.481 122 N N -3.761 114.857 118.700 -0.138 0.000 3.020 122 N HA 0.291 5.031 4.740 0.000 0.000 0.248 122 N C 0.418 175.875 175.510 -0.087 0.000 1.480 122 N CA 0.055 53.045 53.050 -0.100 0.000 0.874 122 N CB 0.217 38.667 38.487 -0.061 0.000 1.433 122 N HN -0.204 nan 8.380 nan 0.000 0.530 123 E N -0.253 119.915 120.200 -0.053 0.000 2.204 123 E HA -0.201 4.149 4.350 0.000 0.000 0.195 123 E C 1.335 178.005 176.600 0.117 0.000 0.990 123 E CA 1.759 58.153 56.400 -0.010 0.000 0.821 123 E CB -0.811 28.938 29.700 0.081 0.000 0.750 123 E HN 0.736 nan 8.360 nan 0.000 0.477 124 E N -0.145 120.108 120.200 0.089 0.000 2.017 124 E HA -0.258 4.092 4.350 0.000 0.000 0.193 124 E C 2.453 179.105 176.600 0.086 0.000 0.997 124 E CA 1.346 57.816 56.400 0.117 0.000 0.804 124 E CB -0.130 29.602 29.700 0.053 0.000 0.757 124 E HN 0.676 nan 8.360 nan 0.000 0.448 125 Q N 0.063 119.873 119.800 0.015 0.000 2.152 125 Q HA -0.218 4.123 4.340 0.000 0.000 0.206 125 Q C 2.146 178.123 176.000 -0.038 0.000 0.985 125 Q CA 1.516 57.311 55.803 -0.012 0.000 0.863 125 Q CB -0.264 28.451 28.738 -0.038 0.000 0.904 125 Q HN 0.331 nan 8.270 nan 0.000 0.422 126 A N 0.229 122.993 122.820 -0.094 0.000 1.908 126 A HA -0.189 4.131 4.320 0.000 0.000 0.218 126 A C 1.604 179.032 177.584 -0.260 0.000 1.181 126 A CA 1.321 53.222 52.037 -0.228 0.000 0.627 126 A CB -0.962 17.804 19.000 -0.390 0.000 0.818 126 A HN 0.536 nan 8.150 nan 0.000 0.445 127 W N -0.622 120.648 121.300 -0.050 0.000 2.418 127 W HA -0.035 4.626 4.660 0.000 0.000 0.292 127 W C 2.276 178.778 176.519 -0.028 0.000 1.213 127 W CA 0.949 58.273 57.345 -0.034 0.000 1.283 127 W CB -0.449 28.991 29.460 -0.032 0.000 1.119 127 W HN 0.107 nan 8.180 nan 0.000 0.542 128 V N 0.877 120.891 119.914 0.168 0.000 2.324 128 V HA -0.347 3.774 4.120 0.000 0.000 0.250 128 V C 2.140 178.261 176.094 0.046 0.000 1.060 128 V CA 2.076 64.430 62.300 0.090 0.000 1.042 128 V CB -0.638 31.211 31.823 0.044 0.000 0.650 128 V HN 0.196 nan 8.190 nan 0.000 0.450 129 R N -0.334 120.168 120.500 0.002 0.000 2.127 129 R HA 0.149 4.489 4.340 0.000 0.000 0.217 129 R C 2.142 178.422 176.300 -0.033 0.000 1.074 129 R CA 1.042 57.123 56.100 -0.032 0.000 0.991 129 R CB -0.344 29.919 30.300 -0.061 0.000 0.895 129 R HN 0.491 nan 8.270 nan 0.000 0.450 130 A N 1.104 123.891 122.820 -0.055 0.000 2.218 130 A HA 0.070 4.390 4.320 0.000 0.000 0.209 130 A C 0.438 178.040 177.584 0.029 0.000 1.168 130 A CA 0.037 52.033 52.037 -0.068 0.000 0.804 130 A CB 0.037 18.900 19.000 -0.229 0.000 0.834 130 A HN 0.088 nan 8.150 nan 0.000 0.482 131 R N -0.175 120.385 120.500 0.100 0.000 2.308 131 R HA 0.298 4.638 4.340 0.000 0.000 0.305 131 R C 1.028 177.377 176.300 0.083 0.000 1.053 131 R CA -0.361 55.822 56.100 0.139 0.000 0.957 131 R CB 0.831 31.240 30.300 0.182 0.000 1.022 131 R HN 0.428 nan 8.270 nan 0.000 0.461 132 R N 2.066 122.612 120.500 0.076 0.000 2.148 132 R HA -0.146 4.194 4.340 0.000 0.000 0.227 132 R C 0.556 176.887 176.300 0.052 0.000 1.103 132 R CA 1.563 57.697 56.100 0.057 0.000 0.983 132 R CB 0.269 30.599 30.300 0.051 0.000 0.874 132 R HN 0.566 nan 8.270 nan 0.000 0.451 133 E N 0.372 120.605 120.200 0.056 0.000 2.347 133 E HA -0.063 4.287 4.350 0.000 0.000 0.196 133 E C 0.367 176.991 176.600 0.041 0.000 1.008 133 E CA 0.866 57.292 56.400 0.044 0.000 0.852 133 E CB 0.033 29.757 29.700 0.040 0.000 0.783 133 E HN 0.355 nan 8.360 nan 0.000 0.505 134 D N -1.037 119.392 120.400 0.048 0.000 3.107 134 D HA 0.136 4.776 4.640 0.000 0.000 0.197 134 D C 1.190 177.507 176.300 0.028 0.000 1.221 134 D CA -0.336 53.687 54.000 0.038 0.000 1.209 134 D CB 0.430 41.259 40.800 0.049 0.000 1.096 134 D HN -0.330 nan 8.370 nan 0.000 0.456 135 K N 0.738 121.147 120.400 0.015 0.000 2.218 135 K HA -0.146 4.174 4.320 0.000 0.000 0.205 135 K C -0.198 176.403 176.600 0.002 0.000 1.046 135 K CA 0.818 57.098 56.287 -0.012 0.000 0.933 135 K CB -0.653 31.823 32.500 -0.039 0.000 0.728 135 K HN 0.437 nan 8.250 nan 0.000 0.454 136 D N 0.731 121.147 120.400 0.026 0.000 2.890 136 D HA -0.160 4.481 4.640 0.000 0.000 0.226 136 D C 0.603 176.940 176.300 0.061 0.000 1.207 136 D CA 0.398 54.426 54.000 0.047 0.000 0.764 136 D CB -0.141 40.696 40.800 0.063 0.000 0.948 136 D HN -0.023 nan 8.370 nan 0.000 0.404 137 K N 0.475 120.890 120.400 0.027 0.000 2.155 137 K HA 0.031 4.352 4.320 0.000 0.000 0.203 137 K C 2.217 178.869 176.600 0.088 0.000 1.052 137 K CA 1.091 57.401 56.287 0.039 0.000 0.948 137 K CB -0.482 32.005 32.500 -0.022 0.000 0.728 137 K HN 0.470 nan 8.250 nan 0.000 0.448 138 G N 1.047 109.874 108.800 0.044 0.000 2.446 138 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 138 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 138 G C 1.675 176.595 174.900 0.034 0.000 1.168 138 G CA 1.220 46.335 45.100 0.025 0.000 0.771 138 G HN 0.419 nan 8.290 nan 0.000 0.551 139 G N 0.144 108.977 108.800 0.054 0.000 2.394 139 G HA2 -0.125 3.835 3.960 0.000 0.000 0.214 139 G HA3 -0.125 3.835 3.960 0.000 0.000 0.214 139 G C 1.622 176.565 174.900 0.071 0.000 1.176 139 G CA 0.738 45.864 45.100 0.044 0.000 0.786 139 G HN 0.337 nan 8.290 nan 0.000 0.533 140 F N 2.473 122.414 119.950 -0.016 0.000 2.154 140 F HA -0.113 4.414 4.527 0.000 0.000 0.301 140 F C 2.720 178.511 175.800 -0.014 0.000 1.087 140 F CA 1.469 59.462 58.000 -0.011 0.000 1.274 140 F CB -0.015 38.979 39.000 -0.010 0.000 1.009 140 F HN 0.234 nan 8.300 nan 0.000 0.485 141 A N 0.133 123.038 122.820 0.142 0.000 1.854 141 A HA 0.019 4.339 4.320 0.000 0.000 0.214 141 A C 2.431 179.994 177.584 -0.036 0.000 1.192 141 A CA 1.550 53.622 52.037 0.058 0.000 0.611 141 A CB -1.580 17.460 19.000 0.067 0.000 0.832 141 A HN 0.462 nan 8.150 nan 0.000 0.442 142 A N -0.003 122.793 122.820 -0.041 0.000 1.873 142 A HA -0.230 4.090 4.320 0.000 0.000 0.218 142 A C 2.247 179.783 177.584 -0.080 0.000 1.193 142 A CA 1.794 53.791 52.037 -0.066 0.000 0.629 142 A CB -0.597 18.355 19.000 -0.080 0.000 0.826 142 A HN 0.545 nan 8.150 nan 0.000 0.447 143 R N -0.708 119.728 120.500 -0.107 0.000 2.103 143 R HA -0.162 4.178 4.340 0.000 0.000 0.242 143 R C 2.485 178.677 176.300 -0.180 0.000 1.142 143 R CA 1.348 57.362 56.100 -0.143 0.000 0.960 143 R CB -0.543 29.644 30.300 -0.188 0.000 0.858 143 R HN 0.547 nan 8.270 nan 0.000 0.439 144 A N 1.162 123.835 122.820 -0.245 0.000 1.902 144 A HA -0.124 4.196 4.320 0.000 0.000 0.217 144 A C 2.380 179.910 177.584 -0.091 0.000 1.181 144 A CA 1.701 53.612 52.037 -0.210 0.000 0.623 144 A CB -0.617 18.258 19.000 -0.208 0.000 0.818 144 A HN 0.418 nan 8.150 nan 0.000 0.443 145 A N -0.246 122.538 122.820 -0.060 0.000 1.902 145 A HA -0.038 4.282 4.320 0.000 0.000 0.217 145 A C 2.179 179.754 177.584 -0.015 0.000 1.181 145 A CA 1.484 53.511 52.037 -0.016 0.000 0.623 145 A CB -0.581 18.413 19.000 -0.009 0.000 0.818 145 A HN 0.479 nan 8.150 nan 0.000 0.443 146 L N -1.092 120.110 121.223 -0.034 0.000 2.017 146 L HA -0.167 4.173 4.340 0.000 0.000 0.208 146 L C 2.840 179.698 176.870 -0.020 0.000 1.073 146 L CA 1.834 56.661 54.840 -0.021 0.000 0.745 146 L CB -1.079 40.963 42.059 -0.027 0.000 0.894 146 L HN 0.329 nan 8.230 nan 0.000 0.432 147 T N -0.306 114.223 114.554 -0.041 0.000 2.684 147 T HA -0.207 4.143 4.350 0.000 0.000 0.267 147 T C 1.972 176.671 174.700 -0.001 0.000 1.036 147 T CA 1.401 63.482 62.100 -0.032 0.000 1.148 147 T CB -0.112 68.721 68.868 -0.059 0.000 0.863 147 T HN 0.134 nan 8.240 nan 0.000 0.436 148 M N 0.404 120.008 119.600 0.006 0.000 2.202 148 M HA 0.024 4.504 4.480 0.000 0.000 0.262 148 M C 2.260 178.593 176.300 0.055 0.000 1.063 148 M CA 1.225 56.548 55.300 0.039 0.000 1.097 148 M CB -1.189 31.434 32.600 0.038 0.000 1.382 148 M HN 0.311 nan 8.290 nan 0.000 0.413 149 I N -0.478 120.116 120.570 0.041 0.000 2.315 149 I HA -0.185 3.985 4.170 0.000 0.000 0.248 149 I C 2.493 178.635 176.117 0.042 0.000 1.117 149 I CA 1.242 62.570 61.300 0.047 0.000 1.404 149 I CB -0.742 37.278 38.000 0.034 0.000 1.071 149 I HN 0.316 nan 8.210 nan 0.000 0.419 150 G N 0.760 109.575 108.800 0.026 0.000 2.394 150 G HA2 -0.138 3.823 3.960 0.000 0.000 0.214 150 G HA3 -0.138 3.823 3.960 0.000 0.000 0.214 150 G C 1.704 176.614 174.900 0.016 0.000 1.176 150 G CA 0.207 45.314 45.100 0.012 0.000 0.786 150 G HN 0.210 nan 8.290 nan 0.000 0.533 151 L N -0.186 121.060 121.223 0.039 0.000 2.012 151 L HA -0.092 4.249 4.340 0.000 0.000 0.210 151 L C 2.995 179.971 176.870 0.177 0.000 1.073 151 L CA 1.315 56.201 54.840 0.077 0.000 0.748 151 L CB -0.364 41.788 42.059 0.156 0.000 0.891 151 L HN 0.196 nan 8.230 nan 0.000 0.431 152 R N 0.500 121.100 120.500 0.168 0.000 2.096 152 R HA -0.228 4.113 4.340 0.000 0.000 0.240 152 R C 2.303 178.691 176.300 0.147 0.000 1.139 152 R CA 1.864 58.071 56.100 0.177 0.000 0.952 152 R CB -0.044 30.324 30.300 0.114 0.000 0.854 152 R HN 0.352 nan 8.270 nan 0.000 0.436 153 K N 0.081 120.530 120.400 0.082 0.000 2.057 153 K HA -0.153 4.168 4.320 0.000 0.000 0.206 153 K C 2.136 178.748 176.600 0.020 0.000 1.050 153 K CA 1.271 57.587 56.287 0.049 0.000 0.935 153 K CB -0.128 32.387 32.500 0.024 0.000 0.715 153 K HN 0.108 nan 8.250 nan 0.000 0.439 154 K N 0.595 120.974 120.400 -0.035 0.000 2.103 154 K HA -0.120 4.200 4.320 0.000 0.000 0.207 154 K C 1.462 177.947 176.600 -0.191 0.000 1.048 154 K CA 1.362 57.555 56.287 -0.157 0.000 0.930 154 K CB -0.038 32.290 32.500 -0.286 0.000 0.716 154 K HN 0.059 nan 8.250 nan 0.000 0.444 155 F N 0.074 120.028 119.950 0.007 0.000 2.797 155 F HA 0.159 4.686 4.527 0.000 0.000 0.302 155 F C 1.308 177.113 175.800 0.008 0.000 1.130 155 F CA 0.432 58.437 58.000 0.007 0.000 1.387 155 F CB 0.520 39.525 39.000 0.008 0.000 1.107 155 F HN 0.247 nan 8.300 nan 0.000 0.577 156 G N 1.237 110.129 108.800 0.153 0.000 2.283 156 G HA2 -0.221 3.739 3.960 0.000 0.000 0.280 156 G HA3 -0.221 3.739 3.960 0.000 0.000 0.280 156 G C 0.437 175.401 174.900 0.106 0.000 1.029 156 G CA 0.052 45.212 45.100 0.100 0.000 0.840 156 G HN 0.631 nan 8.290 nan 0.000 0.505 157 A N 0.000 122.899 122.820 0.131 0.000 2.254 157 A HA 0.000 4.320 4.320 0.000 0.000 0.244 157 A CA 0.000 52.089 52.037 0.086 0.000 0.836 157 A CB 0.000 19.044 19.000 0.074 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486