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 2uyx_1_A DATA FIRST_RESID 32 DATA SEQUENCE KTVIKNETGT ISISXQLNKN VWVHTELGSX XXXXAVPSNG LVLNTSKGLV DATA SEQUENCE LVDSSWDDKL TKELIEMVEX KKFQKRXVTD VIITHAHASR IGGIKTLKER DATA SEQUENCE XGIKAHSTAL TAELAKKNGX XXXXXXXXXX XXXXXYEEPL GDLQTVTNLK DATA SEQUENCE FGNMKVETFY PGKGHTEDNI VVWLXXXPQY XXXNILVGGC LVKSTSAKDL DATA SEQUENCE GNVADAYVNE WSTSIENVLK RYRNINAVVP GHGEXXXXXX XXXXXVGDKG DATA SEQUENCE LLLHTLDLLK 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.561 176.600 -0.065 0.000 0.988 32 K CA 0.000 56.238 56.287 -0.082 0.000 0.838 32 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 33 T N 1.704 116.201 114.554 -0.096 0.000 2.792 33 T HA 0.381 4.732 4.350 0.000 0.000 0.286 33 T C 0.292 175.022 174.700 0.050 0.000 0.970 33 T CA 0.246 62.334 62.100 -0.020 0.000 1.187 33 T CB 0.622 69.484 68.868 -0.010 0.000 0.915 33 T HN 0.333 nan 8.240 nan 0.000 0.529 34 V N 5.504 125.481 119.914 0.105 0.000 2.540 34 V HA 0.550 4.670 4.120 0.000 0.000 0.302 34 V C -0.047 176.142 176.094 0.158 0.000 1.035 34 V CA -0.870 61.520 62.300 0.149 0.000 0.873 34 V CB 1.723 33.599 31.823 0.088 0.000 0.992 34 V HN 0.760 nan 8.190 nan 0.000 0.428 35 I N 4.518 125.199 120.570 0.184 0.000 2.466 35 I HA 0.518 4.689 4.170 0.000 0.000 0.289 35 I C -0.165 175.992 176.117 0.068 0.000 1.026 35 I CA -0.451 60.908 61.300 0.099 0.000 1.078 35 I CB 1.881 39.911 38.000 0.050 0.000 1.249 35 I HN 0.498 nan 8.210 nan 0.000 0.429 36 K N 4.201 124.626 120.400 0.041 0.000 2.281 36 K HA 0.465 4.785 4.320 0.000 0.000 0.242 36 K C -0.700 175.909 176.600 0.014 0.000 0.971 36 K CA -1.035 55.274 56.287 0.037 0.000 0.834 36 K CB 1.640 34.164 32.500 0.039 0.000 1.181 36 K HN 0.610 nan 8.250 nan 0.000 0.435 37 N N 0.328 119.038 118.700 0.017 0.000 2.379 37 N HA 0.008 4.748 4.740 0.000 0.000 0.260 37 N C 0.493 176.008 175.510 0.008 0.000 1.254 37 N CA -0.021 53.032 53.050 0.005 0.000 0.958 37 N CB 0.471 38.962 38.487 0.007 0.000 1.208 37 N HN 0.564 nan 8.380 nan 0.000 0.532 38 E N -0.893 119.309 120.200 0.003 0.000 2.058 38 E HA -0.176 4.174 4.350 0.000 0.000 0.194 38 E C 1.268 177.872 176.600 0.008 0.000 0.997 38 E CA 2.338 58.740 56.400 0.003 0.000 0.801 38 E CB -0.295 29.405 29.700 -0.001 0.000 0.746 38 E HN 0.871 nan 8.360 nan 0.000 0.450 39 T N -2.735 111.825 114.554 0.010 0.000 3.035 39 T HA 0.101 4.451 4.350 0.000 0.000 0.268 39 T C 1.608 176.318 174.700 0.017 0.000 1.109 39 T CA 0.701 62.807 62.100 0.011 0.000 1.119 39 T CB 0.229 69.103 68.868 0.011 0.000 0.900 39 T HN 0.348 nan 8.240 nan 0.000 0.503 40 G N 1.264 110.078 108.800 0.023 0.000 2.176 40 G HA2 -0.342 3.618 3.960 0.000 0.000 0.253 40 G HA3 -0.342 3.618 3.960 0.000 0.000 0.253 40 G C 1.028 175.954 174.900 0.043 0.000 0.979 40 G CA 0.937 46.055 45.100 0.031 0.000 0.641 40 G HN 0.900 nan 8.290 nan 0.000 0.530 41 T N -1.509 113.070 114.554 0.042 0.000 3.085 41 T HA 0.512 4.862 4.350 0.000 0.000 0.263 41 T C 0.909 175.660 174.700 0.086 0.000 1.127 41 T CA 1.051 63.185 62.100 0.056 0.000 1.103 41 T CB 0.267 69.161 68.868 0.043 0.000 0.921 41 T HN 0.601 nan 8.240 nan 0.000 0.510 42 I N 1.918 122.533 120.570 0.075 0.000 2.499 42 I HA 0.470 4.640 4.170 0.000 0.000 0.288 42 I C -0.655 175.512 176.117 0.084 0.000 1.048 42 I CA -0.902 60.452 61.300 0.090 0.000 1.062 42 I CB 2.372 40.411 38.000 0.065 0.000 1.238 42 I HN 0.209 nan 8.210 nan 0.000 0.426 43 S N 6.495 122.262 115.700 0.112 0.000 2.627 43 S HA 0.846 5.316 4.470 0.000 0.000 0.283 43 S C -0.745 173.955 174.600 0.166 0.000 1.127 43 S CA -0.839 57.431 58.200 0.117 0.000 0.863 43 S CB 2.425 65.689 63.200 0.107 0.000 1.121 43 S HN 0.578 nan 8.310 nan 0.000 0.479 44 I N -0.744 119.946 120.570 0.200 0.000 2.466 44 I HA 0.793 4.963 4.170 0.000 0.000 0.289 44 I C -0.668 175.724 176.117 0.458 0.000 1.026 44 I CA -0.632 60.866 61.300 0.330 0.000 1.078 44 I CB 2.067 40.238 38.000 0.286 0.000 1.249 44 I HN 0.612 nan 8.210 nan 0.000 0.429 48 L N 1.938 122.860 121.223 -0.503 0.000 2.316 48 L HA 0.301 4.641 4.340 0.000 0.000 0.207 48 L C 0.442 177.124 176.870 -0.312 0.000 1.070 48 L CA 0.716 55.366 54.840 -0.317 0.000 0.820 48 L CB 0.149 42.060 42.059 -0.246 0.000 0.992 48 L HN 0.724 nan 8.230 nan 0.000 0.466 49 N N -3.638 114.831 118.700 -0.386 0.000 3.277 49 N HA 0.106 4.846 4.740 0.000 0.000 0.278 49 N C 0.178 175.537 175.510 -0.252 0.000 1.544 49 N CA -0.775 52.107 53.050 -0.281 0.000 0.869 49 N CB 0.474 38.829 38.487 -0.220 0.000 1.584 49 N HN -0.394 nan 8.380 nan 0.000 0.564 50 K N -0.358 119.982 120.400 -0.100 0.000 2.127 50 K HA -0.175 4.145 4.320 0.000 0.000 0.212 50 K C -0.079 176.564 176.600 0.072 0.000 1.050 50 K CA 2.172 58.466 56.287 0.011 0.000 0.929 50 K CB -0.598 31.938 32.500 0.060 0.000 0.715 50 K HN 0.732 nan 8.250 nan 0.000 0.457 51 N N -1.289 117.398 118.700 -0.022 0.000 2.160 51 N HA 0.074 4.814 4.740 0.000 0.000 0.226 51 N C -1.357 174.114 175.510 -0.065 0.000 1.256 51 N CA -0.269 52.782 53.050 0.002 0.000 0.890 51 N CB 1.657 40.157 38.487 0.022 0.000 1.116 51 N HN -0.198 nan 8.380 nan 0.000 0.517 52 V N 1.089 120.912 119.914 -0.151 0.000 2.483 52 V HA 0.475 4.595 4.120 0.000 0.000 0.297 52 V C -1.292 174.737 176.094 -0.107 0.000 1.027 52 V CA -0.692 61.509 62.300 -0.166 0.000 0.855 52 V CB 0.952 32.517 31.823 -0.429 0.000 0.995 52 V HN 0.143 nan 8.190 nan 0.000 0.424 53 W N 2.673 123.888 121.300 -0.142 0.000 2.761 53 W HA 0.736 5.396 4.660 0.000 0.000 0.340 53 W C -0.496 175.999 176.519 -0.040 0.000 1.072 53 W CA -0.925 56.392 57.345 -0.046 0.000 1.215 53 W CB 1.732 31.223 29.460 0.052 0.000 1.420 53 W HN 0.296 nan 8.180 nan 0.000 0.519 54 V N 2.790 122.808 119.914 0.174 0.000 2.498 54 V HA 0.199 4.319 4.120 0.000 0.000 0.279 54 V C -0.033 176.164 176.094 0.171 0.000 1.048 54 V CA -0.657 61.691 62.300 0.080 0.000 0.967 54 V CB 0.168 31.997 31.823 0.010 0.000 0.988 54 V HN 0.581 nan 8.190 nan 0.000 0.473 55 H N 1.290 120.414 119.070 0.089 0.000 2.458 55 H HA 0.785 5.341 4.556 0.000 0.000 0.330 55 H C -0.589 174.773 175.328 0.057 0.000 1.111 55 H CA -0.617 55.478 56.048 0.079 0.000 1.245 55 H CB 1.436 31.228 29.762 0.051 0.000 1.456 55 H HN 0.510 nan 8.280 nan 0.000 0.488 56 T N 3.778 118.450 114.554 0.196 0.000 2.879 56 T HA 0.386 4.736 4.350 0.000 0.000 0.290 56 T C -0.903 173.923 174.700 0.211 0.000 0.993 56 T CA -0.880 61.310 62.100 0.150 0.000 0.975 56 T CB 1.351 70.286 68.868 0.112 0.000 0.981 56 T HN 0.715 nan 8.240 nan 0.000 0.439 57 E N 1.670 122.028 120.200 0.263 0.000 2.288 57 E HA 0.598 4.948 4.350 0.000 0.000 0.268 57 E C -0.989 175.849 176.600 0.397 0.000 0.885 57 E CA -0.714 55.867 56.400 0.301 0.000 0.767 57 E CB 1.843 31.743 29.700 0.333 0.000 1.220 57 E HN 0.423 nan 8.360 nan 0.000 0.427 58 L N 1.928 123.293 121.223 0.238 0.000 2.264 58 L HA 0.612 4.952 4.340 0.000 0.000 0.289 58 L C 0.535 177.343 176.870 -0.104 0.000 1.044 58 L CA -0.617 54.286 54.840 0.105 0.000 0.807 58 L CB 1.241 43.328 42.059 0.046 0.000 1.192 58 L HN 0.603 nan 8.230 nan 0.000 0.425 59 G N 1.552 110.009 108.800 -0.571 0.000 2.412 59 G HA2 0.563 4.523 3.960 0.000 0.000 0.318 59 G HA3 0.563 4.523 3.960 0.000 0.000 0.318 59 G C -0.244 174.330 174.900 -0.544 0.000 1.146 59 G CA -0.341 44.206 45.100 -0.922 0.000 0.882 59 G HN 0.602 nan 8.290 nan 0.000 0.501 67 V N 4.301 124.133 119.914 -0.138 0.000 2.380 67 V HA 0.581 4.702 4.120 0.000 0.000 0.286 67 V C -2.401 173.781 176.094 0.146 0.000 1.015 67 V CA -1.435 60.820 62.300 -0.075 0.000 0.834 67 V CB 1.609 33.281 31.823 -0.251 0.000 1.009 67 V HN 0.756 nan 8.190 nan 0.000 0.428 68 P HA 0.401 nan 4.420 nan 0.000 0.282 68 P C -0.611 177.094 177.300 0.676 0.000 1.249 68 P CA -0.320 63.036 63.100 0.427 0.000 0.806 68 P CB 1.849 33.705 31.700 0.261 0.000 0.984 69 S N 2.086 118.073 115.700 0.479 0.000 2.538 69 S HA 0.475 4.945 4.470 0.000 0.000 0.288 69 S C -0.828 173.727 174.600 -0.075 0.000 1.108 69 S CA -0.712 57.518 58.200 0.049 0.000 0.971 69 S CB 0.316 63.350 63.200 -0.278 0.000 1.041 69 S HN 0.273 nan 8.310 nan 0.000 0.483 70 N N 1.838 120.399 118.700 -0.232 0.000 2.456 70 N HA 0.724 5.465 4.740 0.000 0.000 0.296 70 N C 0.112 175.369 175.510 -0.421 0.000 1.102 70 N CA -0.339 52.556 53.050 -0.260 0.000 0.924 70 N CB 1.758 40.138 38.487 -0.179 0.000 1.186 70 N HN 0.786 nan 8.380 nan 0.000 0.492 71 G N -0.153 108.198 108.800 -0.748 0.000 2.870 71 G HA2 0.669 4.629 3.960 0.000 0.000 0.299 71 G HA3 0.669 4.629 3.960 0.000 0.000 0.299 71 G C -1.415 173.159 174.900 -0.544 0.000 1.324 71 G CA -0.472 44.192 45.100 -0.727 0.000 0.808 71 G HN 0.333 nan 8.290 nan 0.000 0.535 72 L N -0.314 120.798 121.223 -0.186 0.000 2.323 72 L HA 0.691 5.031 4.340 0.000 0.000 0.265 72 L C -0.712 176.258 176.870 0.167 0.000 1.012 72 L CA -1.156 53.684 54.840 0.000 0.000 0.820 72 L CB 2.372 44.412 42.059 -0.031 0.000 1.334 72 L HN 0.231 nan 8.230 nan 0.000 0.427 73 V N 3.264 123.258 119.914 0.133 0.000 2.409 73 V HA 0.430 4.550 4.120 0.000 0.000 0.291 73 V C -0.254 175.796 176.094 -0.075 0.000 1.020 73 V CA -0.474 61.836 62.300 0.017 0.000 0.848 73 V CB 1.768 33.586 31.823 -0.010 0.000 0.990 73 V HN 0.457 nan 8.190 nan 0.000 0.430 74 L N 4.085 125.218 121.223 -0.150 0.000 2.298 74 L HA 0.531 4.871 4.340 0.000 0.000 0.284 74 L C -0.041 176.688 176.870 -0.234 0.000 1.013 74 L CA -0.474 54.271 54.840 -0.157 0.000 0.824 74 L CB 1.446 43.433 42.059 -0.120 0.000 1.221 74 L HN 0.537 nan 8.230 nan 0.000 0.418 75 N N 2.666 121.206 118.700 -0.266 0.000 2.469 75 N HA 0.187 4.927 4.740 0.000 0.000 0.239 75 N C -0.309 175.133 175.510 -0.115 0.000 1.053 75 N CA -0.110 52.757 53.050 -0.306 0.000 0.937 75 N CB 0.816 39.053 38.487 -0.416 0.000 1.163 75 N HN 0.725 nan 8.380 nan 0.000 0.509 76 T N -0.543 113.965 114.554 -0.076 0.000 2.938 76 T HA 0.338 4.688 4.350 0.000 0.000 0.285 76 T C 1.278 175.988 174.700 0.015 0.000 1.028 76 T CA -0.345 61.758 62.100 0.004 0.000 1.005 76 T CB 0.741 69.643 68.868 0.055 0.000 1.157 76 T HN 0.280 nan 8.240 nan 0.000 0.550 77 S N -0.063 115.661 115.700 0.039 0.000 2.481 77 S HA 0.056 4.526 4.470 0.000 0.000 0.231 77 S C 1.303 175.927 174.600 0.039 0.000 0.996 77 S CA 0.023 58.245 58.200 0.037 0.000 0.942 77 S CB -0.307 62.915 63.200 0.038 0.000 0.768 77 S HN 0.608 nan 8.310 nan 0.000 0.520 78 K N 1.376 121.808 120.400 0.054 0.000 2.358 78 K HA 0.451 4.771 4.320 0.000 0.000 0.197 78 K C 1.001 177.627 176.600 0.043 0.000 1.025 78 K CA 0.528 56.851 56.287 0.061 0.000 1.104 78 K CB 0.403 32.962 32.500 0.098 0.000 0.855 78 K HN 0.535 nan 8.250 nan 0.000 0.531 79 G N 0.334 109.143 108.800 0.015 0.000 2.347 79 G HA2 -0.031 3.929 3.960 0.000 0.000 0.341 79 G HA3 -0.031 3.929 3.960 0.000 0.000 0.341 79 G C -1.616 173.241 174.900 -0.071 0.000 1.287 79 G CA -1.104 43.985 45.100 -0.018 0.000 0.984 79 G HN 0.000 nan 8.290 nan 0.000 0.526 80 L N -0.055 121.109 121.223 -0.099 0.000 2.326 80 L HA 0.664 5.005 4.340 0.000 0.000 0.278 80 L C 0.141 176.890 176.870 -0.200 0.000 1.092 80 L CA -0.986 53.756 54.840 -0.162 0.000 0.810 80 L CB 1.475 43.449 42.059 -0.142 0.000 1.153 80 L HN 0.389 nan 8.230 nan 0.000 0.439 81 V N 4.542 124.301 119.914 -0.258 0.000 2.540 81 V HA 0.446 4.566 4.120 0.000 0.000 0.302 81 V C -0.035 175.930 176.094 -0.216 0.000 1.035 81 V CA -0.510 61.585 62.300 -0.342 0.000 0.873 81 V CB 2.051 33.477 31.823 -0.662 0.000 0.992 81 V HN 0.506 nan 8.190 nan 0.000 0.428 82 L N 4.511 125.641 121.223 -0.155 0.000 2.322 82 L HA 0.632 4.972 4.340 0.000 0.000 0.279 82 L C -0.434 176.424 176.870 -0.021 0.000 1.036 82 L CA -0.967 53.840 54.840 -0.054 0.000 0.807 82 L CB 1.868 43.899 42.059 -0.047 0.000 1.226 82 L HN 0.313 nan 8.230 nan 0.000 0.433 83 V N 2.213 122.145 119.914 0.031 0.000 2.368 83 V HA 0.269 4.389 4.120 0.000 0.000 0.266 83 V C -0.559 175.574 176.094 0.065 0.000 1.045 83 V CA -0.287 62.028 62.300 0.024 0.000 0.899 83 V CB 0.469 32.292 31.823 -0.001 0.000 1.006 83 V HN 0.817 nan 8.190 nan 0.000 0.470 84 D N 2.497 122.916 120.400 0.032 0.000 10.770 84 D HA -0.141 4.499 4.640 0.000 0.000 0.340 84 D C 0.454 176.791 176.300 0.061 0.000 3.132 84 D CA 0.984 54.986 54.000 0.003 0.000 2.696 84 D CB -0.036 40.722 40.800 -0.070 0.000 1.209 84 D HN 0.773 nan 8.370 nan 0.000 0.941 85 S N 0.341 116.016 115.700 -0.041 0.000 2.713 85 S HA 0.727 5.197 4.470 0.000 0.000 0.213 85 S C 0.562 175.130 174.600 -0.052 0.000 1.176 85 S CA 0.736 58.894 58.200 -0.070 0.000 1.256 85 S CB 1.645 64.784 63.200 -0.100 0.000 0.951 85 S HN 0.722 nan 8.310 nan 0.000 0.506 86 S N -2.076 113.569 115.700 -0.093 0.000 2.819 86 S HA 0.420 4.890 4.470 0.000 0.000 0.299 86 S C -0.403 174.139 174.600 -0.097 0.000 1.192 86 S CA -0.583 57.550 58.200 -0.112 0.000 0.847 86 S CB -0.294 62.927 63.200 0.034 0.000 1.224 86 S HN 0.658 nan 8.310 nan 0.000 0.537 87 W N 2.024 123.347 121.300 0.039 0.000 2.350 87 W HA 0.051 4.711 4.660 -0.000 0.000 0.289 87 W C 0.648 177.195 176.519 0.046 0.000 1.215 87 W CA 1.193 58.566 57.345 0.048 0.000 1.236 87 W CB -0.172 29.325 29.460 0.062 0.000 1.130 87 W HN 0.747 nan 8.180 nan 0.000 0.541 88 D N -3.840 116.708 120.400 0.247 0.000 2.692 88 D HA 0.030 4.670 4.640 0.000 0.000 0.303 88 D C 0.293 176.653 176.300 0.100 0.000 1.278 88 D CA -0.634 53.466 54.000 0.167 0.000 0.852 88 D CB 0.210 41.110 40.800 0.166 0.000 1.375 88 D HN -0.294 nan 8.370 nan 0.000 0.453 89 D N -0.445 120.002 120.400 0.079 0.000 2.178 89 D HA -0.126 4.514 4.640 0.000 0.000 0.202 89 D C 1.464 177.788 176.300 0.039 0.000 0.974 89 D CA 0.885 54.913 54.000 0.047 0.000 0.841 89 D CB 0.286 41.112 40.800 0.044 0.000 0.953 89 D HN 0.398 nan 8.370 nan 0.000 0.478 90 K N 0.779 121.210 120.400 0.051 0.000 2.026 90 K HA -0.097 4.223 4.320 0.000 0.000 0.208 90 K C 2.322 178.947 176.600 0.041 0.000 1.048 90 K CA 0.686 56.997 56.287 0.041 0.000 0.929 90 K CB -0.049 32.476 32.500 0.042 0.000 0.713 90 K HN 0.075 nan 8.250 nan 0.000 0.439 91 L N 0.201 121.465 121.223 0.068 0.000 2.109 91 L HA -0.129 4.212 4.340 0.000 0.000 0.207 91 L C 2.370 179.260 176.870 0.032 0.000 1.086 91 L CA 1.184 56.068 54.840 0.073 0.000 0.760 91 L CB -0.400 41.749 42.059 0.150 0.000 0.910 91 L HN 0.228 nan 8.230 nan 0.000 0.437 92 T N -0.532 114.034 114.554 0.019 0.000 2.777 92 T HA -0.174 4.176 4.350 0.000 0.000 0.266 92 T C 1.926 176.603 174.700 -0.039 0.000 1.040 92 T CA 1.165 63.248 62.100 -0.028 0.000 1.141 92 T CB -0.048 68.802 68.868 -0.030 0.000 0.868 92 T HN 0.246 nan 8.240 nan 0.000 0.444 93 K N 0.747 121.136 120.400 -0.018 0.000 2.057 93 K HA -0.136 4.184 4.320 0.000 0.000 0.207 93 K C 2.430 179.015 176.600 -0.026 0.000 1.049 93 K CA 1.435 57.709 56.287 -0.021 0.000 0.931 93 K CB -0.095 32.400 32.500 -0.008 0.000 0.714 93 K HN 0.445 nan 8.250 nan 0.000 0.440 94 E N 0.852 121.041 120.200 -0.017 0.000 2.107 94 E HA -0.176 4.174 4.350 0.000 0.000 0.191 94 E C 1.997 178.576 176.600 -0.035 0.000 0.982 94 E CA 0.512 56.901 56.400 -0.018 0.000 0.809 94 E CB 0.054 29.753 29.700 -0.001 0.000 0.756 94 E HN 0.118 nan 8.360 nan 0.000 0.459 95 L N 0.968 122.162 121.223 -0.048 0.000 2.017 95 L HA -0.122 4.218 4.340 0.000 0.000 0.208 95 L C 2.064 178.876 176.870 -0.097 0.000 1.073 95 L CA 1.654 56.441 54.840 -0.087 0.000 0.745 95 L CB -0.446 41.520 42.059 -0.155 0.000 0.894 95 L HN 0.237 nan 8.230 nan 0.000 0.432 96 I N -0.210 120.305 120.570 -0.092 0.000 2.163 96 I HA -0.320 3.850 4.170 0.000 0.000 0.243 96 I C 2.418 178.501 176.117 -0.057 0.000 1.085 96 I CA 1.813 63.067 61.300 -0.077 0.000 1.347 96 I CB -0.404 37.556 38.000 -0.067 0.000 1.044 96 I HN 0.367 nan 8.210 nan 0.000 0.408 97 E N 0.225 120.394 120.200 -0.051 0.000 2.150 97 E HA -0.253 4.097 4.350 0.000 0.000 0.193 97 E C 2.169 178.732 176.600 -0.061 0.000 0.985 97 E CA 1.236 57.608 56.400 -0.047 0.000 0.814 97 E CB -0.167 29.510 29.700 -0.038 0.000 0.752 97 E HN 0.497 nan 8.360 nan 0.000 0.466 98 M N 1.187 120.746 119.600 -0.068 0.000 2.086 98 M HA -0.163 4.317 4.480 0.000 0.000 0.261 98 M C 2.386 178.607 176.300 -0.132 0.000 1.067 98 M CA 1.703 56.947 55.300 -0.094 0.000 1.116 98 M CB -0.007 32.546 32.600 -0.079 0.000 1.348 98 M HN 0.153 nan 8.290 nan 0.000 0.407 99 V N -1.702 118.163 119.914 -0.082 0.000 2.453 99 V HA -0.019 4.101 4.120 0.000 0.000 0.247 99 V C 0.982 177.101 176.094 0.041 0.000 1.048 99 V CA 0.755 63.055 62.300 -0.001 0.000 1.049 99 V CB -1.203 30.692 31.823 0.121 0.000 0.672 99 V HN 0.456 nan 8.190 nan 0.000 0.457 103 K N 0.440 120.659 120.400 -0.302 0.000 2.026 103 K HA -0.013 4.307 4.320 0.000 0.000 0.208 103 K C 1.327 177.596 176.600 -0.552 0.000 1.048 103 K CA 2.198 58.163 56.287 -0.535 0.000 0.929 103 K CB -0.153 31.794 32.500 -0.922 0.000 0.713 103 K HN 0.124 nan 8.250 nan 0.000 0.439 104 F N 1.003 120.855 119.950 -0.163 0.000 2.743 104 F HA 0.190 4.717 4.527 0.000 0.000 0.297 104 F C 0.234 175.985 175.800 -0.080 0.000 1.131 104 F CA 0.109 58.029 58.000 -0.134 0.000 1.426 104 F CB 0.168 39.066 39.000 -0.170 0.000 1.116 104 F HN 0.057 nan 8.300 nan 0.000 0.583 105 Q N 1.253 121.078 119.800 0.041 0.000 2.468 105 Q HA -0.226 4.115 4.340 0.000 0.000 0.289 105 Q C -0.361 175.661 176.000 0.038 0.000 1.299 105 Q CA 0.973 56.788 55.803 0.021 0.000 0.838 105 Q CB -1.720 27.023 28.738 0.009 0.000 1.195 105 Q HN 0.690 nan 8.270 nan 0.000 0.456 106 K N -1.958 118.469 120.400 0.045 0.000 2.571 106 K HA 0.725 5.045 4.320 0.000 0.000 0.289 106 K C -0.331 176.278 176.600 0.013 0.000 1.028 106 K CA -1.230 55.073 56.287 0.026 0.000 0.895 106 K CB 1.305 33.820 32.500 0.026 0.000 1.534 106 K HN -0.164 nan 8.250 nan 0.000 0.421 110 T N -1.054 113.461 114.554 -0.065 0.000 3.000 110 T HA 0.359 4.709 4.350 0.000 0.000 0.248 110 T C 0.136 174.820 174.700 -0.027 0.000 1.034 110 T CA 0.610 62.692 62.100 -0.029 0.000 1.060 110 T CB 0.506 69.378 68.868 0.008 0.000 0.983 110 T HN 0.592 nan 8.240 nan 0.000 0.482 111 D N -0.313 120.034 120.400 -0.088 0.000 2.753 111 D HA 0.665 5.305 4.640 0.000 0.000 0.224 111 D C -1.682 174.566 176.300 -0.086 0.000 1.213 111 D CA -0.516 53.454 54.000 -0.050 0.000 0.833 111 D CB 2.844 43.601 40.800 -0.072 0.000 1.607 111 D HN 0.066 nan 8.370 nan 0.000 0.463 112 V N 1.596 121.511 119.914 0.001 0.000 2.760 112 V HA 0.476 4.596 4.120 0.000 0.000 0.309 112 V C -0.633 175.516 176.094 0.092 0.000 1.077 112 V CA -0.709 61.587 62.300 -0.007 0.000 0.910 112 V CB 1.909 33.706 31.823 -0.043 0.000 1.008 112 V HN 0.480 nan 8.190 nan 0.000 0.424 113 I N 5.145 125.757 120.570 0.070 0.000 2.321 113 I HA 0.392 4.563 4.170 0.000 0.000 0.291 113 I C -0.569 175.574 176.117 0.042 0.000 0.998 113 I CA -0.391 60.971 61.300 0.104 0.000 1.227 113 I CB 1.258 39.318 38.000 0.100 0.000 1.368 113 I HN 0.323 nan 8.210 nan 0.000 0.466 114 I N 6.068 126.656 120.570 0.030 0.000 2.304 114 I HA 0.103 4.273 4.170 0.000 0.000 0.291 114 I C 1.488 177.600 176.117 -0.008 0.000 1.018 114 I CA -0.056 61.226 61.300 -0.030 0.000 1.260 114 I CB 1.169 39.130 38.000 -0.063 0.000 1.390 114 I HN 0.659 nan 8.210 nan 0.000 0.475 115 T N 2.632 117.177 114.554 -0.015 0.000 3.067 115 T HA 0.074 4.424 4.350 0.000 0.000 0.257 115 T C 0.558 175.352 174.700 0.156 0.000 1.105 115 T CA 0.657 62.798 62.100 0.068 0.000 1.104 115 T CB -0.027 68.897 68.868 0.093 0.000 0.925 115 T HN 0.737 nan 8.240 nan 0.000 0.498 116 H N -1.834 117.210 119.070 -0.044 0.000 2.917 116 H HA 0.569 5.125 4.556 0.001 0.000 0.299 116 H C -1.036 174.240 175.328 -0.085 0.000 1.418 116 H CA -0.599 55.406 56.048 -0.072 0.000 1.138 116 H CB 1.107 30.812 29.762 -0.095 0.000 1.830 116 H HN 0.041 nan 8.280 nan 0.000 0.514 117 A N 1.366 124.163 122.820 -0.039 0.000 3.105 117 A HA 0.208 4.528 4.320 0.000 0.000 0.272 117 A C -0.342 177.280 177.584 0.062 0.000 1.466 117 A CA -0.167 51.844 52.037 -0.043 0.000 1.101 117 A CB -1.438 17.584 19.000 0.036 0.000 1.065 117 A HN 0.601 nan 8.150 nan 0.000 0.643 118 H N -1.788 117.223 119.070 -0.098 0.000 2.651 118 H HA 0.484 5.040 4.556 0.000 0.000 0.353 118 H C 1.500 176.757 175.328 -0.118 0.000 1.178 118 H CA -0.555 55.506 56.048 0.021 0.000 1.224 118 H CB 1.845 31.712 29.762 0.176 0.000 1.702 118 H HN 0.311 nan 8.280 nan 0.000 0.550 119 A N 0.959 123.882 122.820 0.173 0.000 1.917 119 A HA -0.246 4.075 4.320 0.000 0.000 0.219 119 A C 2.315 179.839 177.584 -0.101 0.000 1.182 119 A CA 2.203 54.303 52.037 0.104 0.000 0.633 119 A CB -1.009 18.185 19.000 0.323 0.000 0.819 119 A HN 0.756 nan 8.150 nan 0.000 0.448 120 S N -0.881 114.646 115.700 -0.289 0.000 2.442 120 S HA -0.149 4.321 4.470 0.000 0.000 0.236 120 S C 1.814 176.070 174.600 -0.573 0.000 1.007 120 S CA 1.245 58.922 58.200 -0.871 0.000 0.965 120 S CB -0.233 62.239 63.200 -1.213 0.000 0.773 120 S HN 0.586 nan 8.310 nan 0.000 0.504 121 R N 0.199 120.451 120.500 -0.414 0.000 2.191 121 R HA 0.468 4.808 4.340 0.000 0.000 0.196 121 R C 1.809 177.932 176.300 -0.294 0.000 0.991 121 R CA 0.511 56.395 56.100 -0.359 0.000 1.075 121 R CB -0.593 29.426 30.300 -0.468 0.000 1.040 121 R HN 0.489 nan 8.270 nan 0.000 0.526 122 I N 0.610 120.970 120.570 -0.350 0.000 4.082 122 I HA 0.151 4.322 4.170 0.000 0.000 0.337 122 I C 1.347 177.177 176.117 -0.478 0.000 1.352 122 I CA 0.061 61.117 61.300 -0.407 0.000 1.097 122 I CB 0.370 38.075 38.000 -0.492 0.000 1.048 122 I HN 0.136 nan 8.210 nan 0.000 0.393 123 G N 0.503 109.104 108.800 -0.330 0.000 2.462 123 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 123 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 123 G C 1.356 176.225 174.900 -0.053 0.000 1.121 123 G CA 0.765 45.781 45.100 -0.140 0.000 0.758 123 G HN 0.510 nan 8.290 nan 0.000 0.559 124 G N -0.004 108.745 108.800 -0.086 0.000 3.371 124 G HA2 0.245 4.205 3.960 0.000 0.000 0.248 124 G HA3 0.245 4.205 3.960 0.000 0.000 0.248 124 G C 1.230 176.099 174.900 -0.053 0.000 1.161 124 G CA 0.013 45.088 45.100 -0.042 0.000 0.796 124 G HN 0.293 nan 8.290 nan 0.000 0.539 125 I N 0.719 121.241 120.570 -0.080 0.000 2.208 125 I HA -0.082 4.088 4.170 0.000 0.000 0.245 125 I C 2.514 178.621 176.117 -0.016 0.000 1.097 125 I CA 1.530 62.792 61.300 -0.063 0.000 1.363 125 I CB 0.003 37.952 38.000 -0.086 0.000 1.051 125 I HN 0.178 nan 8.210 nan 0.000 0.413 126 K N -0.505 119.906 120.400 0.019 0.000 2.044 126 K HA -0.217 4.103 4.320 0.000 0.000 0.210 126 K C 1.978 178.582 176.600 0.006 0.000 1.049 126 K CA 2.205 58.508 56.287 0.025 0.000 0.927 126 K CB -0.307 32.221 32.500 0.046 0.000 0.713 126 K HN 0.379 nan 8.250 nan 0.000 0.443 127 T N 1.838 116.392 114.554 -0.000 0.000 2.777 127 T HA -0.087 4.264 4.350 0.000 0.000 0.266 127 T C 1.783 176.469 174.700 -0.022 0.000 1.040 127 T CA 1.326 63.420 62.100 -0.010 0.000 1.141 127 T CB -0.106 68.754 68.868 -0.013 0.000 0.868 127 T HN 0.166 nan 8.240 nan 0.000 0.444 128 L N 0.481 121.684 121.223 -0.033 0.000 2.017 128 L HA -0.089 4.251 4.340 0.000 0.000 0.208 128 L C 2.805 179.653 176.870 -0.037 0.000 1.073 128 L CA 1.282 56.096 54.840 -0.043 0.000 0.745 128 L CB -0.568 41.456 42.059 -0.058 0.000 0.894 128 L HN 0.133 nan 8.230 nan 0.000 0.432 129 K N 0.610 120.992 120.400 -0.030 0.000 2.057 129 K HA -0.195 4.125 4.320 0.000 0.000 0.207 129 K C 1.952 178.542 176.600 -0.017 0.000 1.049 129 K CA 1.785 58.058 56.287 -0.024 0.000 0.931 129 K CB -0.184 32.307 32.500 -0.015 0.000 0.714 129 K HN 0.560 nan 8.250 nan 0.000 0.440 130 E N 0.884 121.077 120.200 -0.011 0.000 2.274 130 E HA -0.097 4.254 4.350 0.000 0.000 0.194 130 E C 0.705 177.298 176.600 -0.011 0.000 0.996 130 E CA 0.406 56.801 56.400 -0.008 0.000 0.840 130 E CB 0.085 29.784 29.700 -0.003 0.000 0.772 130 E HN 0.144 nan 8.360 nan 0.000 0.491 134 I N 1.806 122.355 120.570 -0.035 0.000 2.325 134 I HA 0.257 4.427 4.170 0.000 0.000 0.291 134 I C 0.321 176.397 176.117 -0.069 0.000 1.019 134 I CA -0.450 60.823 61.300 -0.045 0.000 1.302 134 I CB 1.289 39.258 38.000 -0.051 0.000 1.401 134 I HN -0.131 nan 8.210 nan 0.000 0.485 135 K N 5.651 126.002 120.400 -0.082 0.000 2.379 135 K HA 0.446 4.767 4.320 0.000 0.000 0.284 135 K C -0.147 176.294 176.600 -0.264 0.000 1.044 135 K CA -0.301 55.875 56.287 -0.185 0.000 0.974 135 K CB 0.960 33.342 32.500 -0.197 0.000 0.962 135 K HN 0.697 nan 8.250 nan 0.000 0.474 136 A N 5.113 127.771 122.820 -0.270 0.000 2.322 136 A HA 0.217 4.537 4.320 0.000 0.000 0.327 136 A C -0.668 176.784 177.584 -0.220 0.000 1.394 136 A CA -0.793 51.130 52.037 -0.189 0.000 0.921 136 A CB 0.124 19.058 19.000 -0.109 0.000 1.153 136 A HN 0.663 nan 8.150 nan 0.000 0.523 137 H N 1.505 120.587 119.070 0.020 0.000 2.562 137 H HA 0.580 5.137 4.556 0.000 0.000 0.352 137 H C 0.460 175.799 175.328 0.018 0.000 1.125 137 H CA 0.900 56.971 56.048 0.038 0.000 1.379 137 H CB 1.556 31.368 29.762 0.084 0.000 1.464 137 H HN 0.826 nan 8.280 nan 0.000 0.563 138 S N 0.568 116.345 115.700 0.127 0.000 2.611 138 S HA 0.239 4.709 4.470 0.000 0.000 0.268 138 S C -0.194 174.432 174.600 0.044 0.000 1.156 138 S CA -0.811 57.427 58.200 0.063 0.000 0.817 138 S CB 1.079 64.287 63.200 0.013 0.000 1.122 138 S HN 0.695 nan 8.310 nan 0.000 0.466 139 T N -0.731 113.826 114.554 0.004 0.000 2.766 139 T HA 0.616 4.966 4.350 0.000 0.000 0.295 139 T C 1.719 176.392 174.700 -0.046 0.000 1.024 139 T CA -0.152 61.926 62.100 -0.037 0.000 1.018 139 T CB 0.311 69.108 68.868 -0.119 0.000 1.002 139 T HN 1.500 nan 8.240 nan 0.000 0.532 140 A N 0.742 123.527 122.820 -0.058 0.000 1.902 140 A HA -0.000 4.320 4.320 0.000 0.000 0.217 140 A C 2.165 179.708 177.584 -0.068 0.000 1.181 140 A CA 1.570 53.576 52.037 -0.051 0.000 0.623 140 A CB -1.023 17.947 19.000 -0.050 0.000 0.818 140 A HN 0.820 nan 8.150 nan 0.000 0.443 141 L N -0.215 120.940 121.223 -0.114 0.000 2.017 141 L HA -0.114 4.226 4.340 0.000 0.000 0.208 141 L C 2.473 179.293 176.870 -0.082 0.000 1.073 141 L CA 2.828 57.594 54.840 -0.122 0.000 0.745 141 L CB -1.168 40.763 42.059 -0.214 0.000 0.894 141 L HN 0.373 nan 8.230 nan 0.000 0.432 142 T N -0.011 114.495 114.554 -0.080 0.000 2.720 142 T HA -0.211 4.140 4.350 0.000 0.000 0.268 142 T C 1.893 176.582 174.700 -0.019 0.000 1.037 142 T CA 1.497 63.573 62.100 -0.040 0.000 1.144 142 T CB -0.586 68.263 68.868 -0.031 0.000 0.864 142 T HN 0.544 nan 8.240 nan 0.000 0.444 143 A N 2.110 124.918 122.820 -0.020 0.000 1.902 143 A HA -0.161 4.159 4.320 0.000 0.000 0.217 143 A C 2.231 179.820 177.584 0.008 0.000 1.181 143 A CA 1.797 53.831 52.037 -0.005 0.000 0.623 143 A CB -0.520 18.476 19.000 -0.008 0.000 0.818 143 A HN 0.780 nan 8.150 nan 0.000 0.443 144 E N -0.014 120.183 120.200 -0.004 0.000 2.152 144 E HA -0.082 4.268 4.350 0.000 0.000 0.192 144 E C 1.860 178.471 176.600 0.019 0.000 0.983 144 E CA 0.938 57.341 56.400 0.004 0.000 0.818 144 E CB -0.457 29.237 29.700 -0.009 0.000 0.758 144 E HN 0.577 nan 8.360 nan 0.000 0.467 145 L N 1.173 122.407 121.223 0.018 0.000 2.056 145 L HA -0.122 4.218 4.340 0.000 0.000 0.207 145 L C 2.819 179.743 176.870 0.089 0.000 1.078 145 L CA 1.011 55.876 54.840 0.042 0.000 0.749 145 L CB -0.553 41.523 42.059 0.029 0.000 0.901 145 L HN 0.230 nan 8.230 nan 0.000 0.433 146 A N 0.483 123.361 122.820 0.096 0.000 1.873 146 A HA -0.321 3.999 4.320 0.000 0.000 0.218 146 A C 2.392 180.073 177.584 0.162 0.000 1.193 146 A CA 2.428 54.572 52.037 0.178 0.000 0.629 146 A CB -0.584 18.481 19.000 0.110 0.000 0.826 146 A HN 0.373 nan 8.150 nan 0.000 0.447 147 K N -0.336 120.116 120.400 0.088 0.000 2.057 147 K HA -0.182 4.138 4.320 0.000 0.000 0.207 147 K C 2.192 178.816 176.600 0.039 0.000 1.049 147 K CA 1.775 58.097 56.287 0.058 0.000 0.931 147 K CB -0.206 32.315 32.500 0.034 0.000 0.714 147 K HN 0.434 nan 8.250 nan 0.000 0.440 148 K N 0.350 120.774 120.400 0.040 0.000 2.063 148 K HA -0.123 4.197 4.320 0.000 0.000 0.208 148 K C 1.085 177.696 176.600 0.018 0.000 1.048 148 K CA 1.582 57.885 56.287 0.027 0.000 0.928 148 K CB 0.009 32.529 32.500 0.033 0.000 0.713 148 K HN 0.206 nan 8.250 nan 0.000 0.442 149 N N 0.344 119.065 118.700 0.035 0.000 2.370 149 N HA 0.054 4.794 4.740 0.000 0.000 0.198 149 N C 0.317 175.735 175.510 -0.153 0.000 1.156 149 N CA 0.869 53.909 53.050 -0.017 0.000 0.839 149 N CB 0.711 39.238 38.487 0.067 0.000 0.989 149 N HN 0.404 nan 8.380 nan 0.000 0.468 168 E N 1.254 121.577 120.200 0.204 0.000 2.404 168 E HA 0.152 4.502 4.350 0.000 0.000 0.261 168 E C -0.882 175.764 176.600 0.077 0.000 1.074 168 E CA -0.271 56.189 56.400 0.099 0.000 0.917 168 E CB 0.601 30.340 29.700 0.065 0.000 0.965 168 E HN 0.376 nan 8.360 nan 0.000 0.433 169 E N 3.072 123.297 120.200 0.041 0.000 2.227 169 E HA 0.160 4.510 4.350 0.000 0.000 0.282 169 E C -2.039 174.559 176.600 -0.005 0.000 1.015 169 E CA -1.901 54.512 56.400 0.023 0.000 0.823 169 E CB 0.918 30.628 29.700 0.016 0.000 1.081 169 E HN 0.285 nan 8.360 nan 0.000 0.396 170 P HA 0.025 nan 4.420 nan 0.000 0.286 170 P C 0.626 177.908 177.300 -0.031 0.000 1.293 170 P CA -0.196 62.881 63.100 -0.039 0.000 0.770 170 P CB 0.835 32.510 31.700 -0.042 0.000 1.206 171 L N -1.512 119.685 121.223 -0.044 0.000 2.217 171 L HA 0.039 4.379 4.340 0.000 0.000 0.211 171 L C 1.679 178.550 176.870 0.002 0.000 1.107 171 L CA 1.281 56.103 54.840 -0.030 0.000 0.783 171 L CB -1.231 40.794 42.059 -0.056 0.000 0.919 171 L HN 0.715 nan 8.230 nan 0.000 0.442 172 G N 0.860 109.666 108.800 0.010 0.000 2.198 172 G HA2 -0.296 3.665 3.960 0.000 0.000 0.260 172 G HA3 -0.296 3.665 3.960 0.000 0.000 0.260 172 G C 0.452 175.368 174.900 0.026 0.000 1.025 172 G CA 0.662 45.767 45.100 0.009 0.000 0.769 172 G HN 0.599 nan 8.290 nan 0.000 0.507 173 D N -0.717 119.721 120.400 0.063 0.000 2.366 173 D HA 0.066 4.706 4.640 0.000 0.000 0.205 173 D C 1.377 177.722 176.300 0.076 0.000 1.022 173 D CA -0.089 53.960 54.000 0.081 0.000 0.868 173 D CB -0.081 40.803 40.800 0.140 0.000 0.953 173 D HN 0.497 nan 8.370 nan 0.000 0.514 174 L N 1.496 122.765 121.223 0.077 0.000 2.367 174 L HA 0.151 4.491 4.340 0.000 0.000 0.275 174 L C 0.895 177.787 176.870 0.038 0.000 1.129 174 L CA -0.400 54.479 54.840 0.065 0.000 0.839 174 L CB 0.782 42.889 42.059 0.080 0.000 1.133 174 L HN -0.119 nan 8.230 nan 0.000 0.453 175 Q N 1.320 121.150 119.800 0.049 0.000 2.204 175 Q HA 0.274 4.614 4.340 0.000 0.000 0.175 175 Q C 1.245 177.290 176.000 0.076 0.000 1.020 175 Q CA -0.413 55.416 55.803 0.043 0.000 1.078 175 Q CB 0.221 28.987 28.738 0.047 0.000 1.228 175 Q HN 0.579 nan 8.270 nan 0.000 0.550 176 T N -0.204 114.408 114.554 0.097 0.000 2.708 176 T HA -0.006 4.345 4.350 0.000 0.000 0.266 176 T C 0.595 175.458 174.700 0.273 0.000 1.037 176 T CA 0.919 63.128 62.100 0.182 0.000 1.146 176 T CB 0.091 69.070 68.868 0.186 0.000 0.865 176 T HN 0.194 nan 8.240 nan 0.000 0.435 177 V N 1.752 121.798 119.914 0.221 0.000 2.444 177 V HA 0.449 4.569 4.120 0.000 0.000 0.294 177 V C -0.396 175.781 176.094 0.138 0.000 1.022 177 V CA -0.655 61.779 62.300 0.222 0.000 0.850 177 V CB 1.828 33.740 31.823 0.149 0.000 0.992 177 V HN 0.179 nan 8.190 nan 0.000 0.426 178 T N 4.516 119.153 114.554 0.139 0.000 2.848 178 T HA 0.428 4.779 4.350 0.000 0.000 0.285 178 T C -0.458 174.285 174.700 0.072 0.000 0.995 178 T CA -0.605 61.544 62.100 0.082 0.000 0.970 178 T CB 1.056 69.963 68.868 0.065 0.000 0.976 178 T HN 0.552 nan 8.240 nan 0.000 0.441 179 N N 3.592 122.311 118.700 0.031 0.000 2.444 179 N HA 0.493 5.233 4.740 0.000 0.000 0.262 179 N C -0.928 174.544 175.510 -0.063 0.000 0.974 179 N CA -0.321 52.737 53.050 0.013 0.000 0.933 179 N CB 1.600 40.101 38.487 0.022 0.000 1.137 179 N HN 0.460 nan 8.380 nan 0.000 0.498 180 L N 1.246 122.405 121.223 -0.106 0.000 2.313 180 L HA 0.585 4.925 4.340 0.000 0.000 0.268 180 L C 0.116 176.783 176.870 -0.339 0.000 1.010 180 L CA -0.754 53.905 54.840 -0.301 0.000 0.814 180 L CB 1.820 43.647 42.059 -0.386 0.000 1.304 180 L HN 0.239 nan 8.230 nan 0.000 0.441 181 K N 1.309 121.370 120.400 -0.564 0.000 2.581 181 K HA 0.491 4.811 4.320 0.000 0.000 0.249 181 K C -1.940 174.356 176.600 -0.508 0.000 0.966 181 K CA -0.394 55.667 56.287 -0.377 0.000 0.811 181 K CB 1.222 33.606 32.500 -0.194 0.000 1.223 181 K HN 0.285 nan 8.250 nan 0.000 0.438 182 F N 3.429 123.371 119.950 -0.013 0.000 2.382 182 F HA 0.374 4.901 4.527 0.000 0.000 0.361 182 F C 1.141 176.939 175.800 -0.004 0.000 1.109 182 F CA 0.153 58.148 58.000 -0.008 0.000 1.031 182 F CB 1.521 40.514 39.000 -0.010 0.000 1.234 182 F HN 0.899 nan 8.300 nan 0.000 0.445 183 G N 3.225 112.101 108.800 0.127 0.000 2.634 183 G HA2 -0.397 3.563 3.960 0.000 0.000 0.318 183 G HA3 -0.397 3.563 3.960 0.000 0.000 0.318 183 G C 1.043 175.971 174.900 0.046 0.000 1.207 183 G CA 0.667 45.812 45.100 0.074 0.000 0.987 183 G HN 0.518 nan 8.290 nan 0.000 0.547 184 N N 0.563 119.294 118.700 0.050 0.000 2.236 184 N HA 0.207 4.947 4.740 0.000 0.000 0.196 184 N C 0.836 176.367 175.510 0.036 0.000 1.114 184 N CA 0.597 53.664 53.050 0.029 0.000 0.859 184 N CB 0.306 38.805 38.487 0.020 0.000 0.982 184 N HN 0.547 nan 8.380 nan 0.000 0.493 185 M N 1.474 121.123 119.600 0.082 0.000 2.120 185 M HA 0.184 4.665 4.480 0.000 0.000 0.354 185 M C -0.593 175.765 176.300 0.097 0.000 1.287 185 M CA -0.067 55.301 55.300 0.114 0.000 1.103 185 M CB 0.604 33.301 32.600 0.161 0.000 1.623 185 M HN -0.240 nan 8.290 nan 0.000 0.471 186 K N 3.932 124.361 120.400 0.048 0.000 2.156 186 K HA 0.659 4.980 4.320 0.000 0.000 0.271 186 K C -1.391 175.241 176.600 0.054 0.000 0.995 186 K CA -0.743 55.555 56.287 0.019 0.000 0.890 186 K CB 1.509 33.998 32.500 -0.018 0.000 1.073 186 K HN 0.548 nan 8.250 nan 0.000 0.454 187 V N 2.500 122.457 119.914 0.071 0.000 2.577 187 V HA 0.222 4.342 4.120 0.000 0.000 0.303 187 V C -0.686 175.478 176.094 0.116 0.000 1.042 187 V CA -0.837 61.533 62.300 0.117 0.000 0.872 187 V CB 1.664 33.628 31.823 0.234 0.000 0.998 187 V HN 0.781 nan 8.190 nan 0.000 0.423 188 E N 2.895 123.200 120.200 0.175 0.000 2.166 188 E HA 0.633 4.983 4.350 0.000 0.000 0.275 188 E C -0.375 176.380 176.600 0.258 0.000 0.941 188 E CA -0.452 56.085 56.400 0.229 0.000 0.784 188 E CB 1.734 31.641 29.700 0.346 0.000 1.115 188 E HN 0.830 nan 8.360 nan 0.000 0.399 189 T N 1.329 116.022 114.554 0.231 0.000 2.895 189 T HA 0.564 4.914 4.350 0.000 0.000 0.283 189 T C -0.785 174.135 174.700 0.366 0.000 1.014 189 T CA -0.730 61.526 62.100 0.260 0.000 1.037 189 T CB 0.884 69.861 68.868 0.182 0.000 1.006 189 T HN 0.339 nan 8.240 nan 0.000 0.468 190 F N 3.456 123.517 119.950 0.184 0.000 2.617 190 F HA 0.465 4.992 4.527 0.000 0.000 0.325 190 F C -1.760 174.143 175.800 0.171 0.000 1.179 190 F CA -2.281 55.820 58.000 0.168 0.000 0.965 190 F CB 1.461 40.577 39.000 0.194 0.000 1.232 190 F HN 0.790 nan 8.300 nan 0.000 0.461 191 Y N 9.643 129.767 120.300 -0.293 0.000 2.504 191 Y HA 0.420 4.971 4.550 0.000 0.000 0.351 191 Y C -1.801 173.507 175.900 -0.988 0.000 0.988 191 Y CA -2.596 55.217 58.100 -0.477 0.000 1.239 191 Y CB 0.913 39.237 38.460 -0.227 0.000 1.128 191 Y HN 0.433 nan 8.280 nan 0.000 0.525 192 P HA 0.248 nan 4.420 nan 0.000 0.255 192 P C 0.198 176.941 177.300 -0.927 0.000 1.248 192 P CA 1.142 63.498 63.100 -1.241 0.000 0.807 192 P CB 0.524 31.805 31.700 -0.698 0.000 1.150 193 G N 0.233 108.145 108.800 -1.480 0.000 2.384 193 G HA2 -0.098 3.862 3.960 0.000 0.000 0.668 193 G HA3 -0.098 3.862 3.960 0.000 0.000 0.668 193 G C -1.312 173.174 174.900 -0.690 0.000 1.280 193 G CA -1.011 43.492 45.100 -0.996 0.000 0.992 193 G HN 0.100 nan 8.290 nan 0.000 0.512 194 K N 0.070 120.253 120.400 -0.361 0.000 2.295 194 K HA 0.563 4.883 4.320 0.000 0.000 0.270 194 K C 1.009 177.447 176.600 -0.269 0.000 1.011 194 K CA 0.368 56.471 56.287 -0.307 0.000 0.953 194 K CB 1.367 33.561 32.500 -0.510 0.000 0.956 194 K HN 1.124 nan 8.250 nan 0.000 0.477 195 G N 0.254 108.831 108.800 -0.372 0.000 3.554 195 G HA2 -0.125 3.835 3.960 0.000 0.000 0.168 195 G HA3 -0.125 3.835 3.960 0.000 0.000 0.168 195 G C 0.609 174.808 174.900 -1.169 0.000 1.271 195 G CA -0.077 44.518 45.100 -0.842 0.000 1.339 195 G HN 0.749 nan 8.290 nan 0.000 0.731 196 H N 1.207 119.230 119.070 -1.744 0.000 2.387 196 H HA 0.132 4.688 4.556 0.000 0.000 0.299 196 H C 1.238 176.275 175.328 -0.486 0.000 1.099 196 H CA 2.627 57.981 56.048 -1.157 0.000 1.315 196 H CB -0.060 29.249 29.762 -0.755 0.000 1.380 196 H HN 0.590 nan 8.280 nan 0.000 0.513 197 T N -3.044 111.186 114.554 -0.540 0.000 2.838 197 T HA 0.152 4.502 4.350 0.000 0.000 0.292 197 T C 0.938 175.552 174.700 -0.143 0.000 1.113 197 T CA -0.337 61.566 62.100 -0.328 0.000 1.008 197 T CB 1.629 70.219 68.868 -0.463 0.000 1.259 197 T HN 0.467 nan 8.240 nan 0.000 0.520 198 E N 0.414 120.590 120.200 -0.040 0.000 2.268 198 E HA -0.142 4.208 4.350 0.000 0.000 0.195 198 E C 0.849 177.400 176.600 -0.082 0.000 0.995 198 E CA 1.486 57.756 56.400 -0.217 0.000 0.836 198 E CB -0.185 29.372 29.700 -0.237 0.000 0.763 198 E HN 0.732 nan 8.360 nan 0.000 0.491 199 D N 1.121 121.484 120.400 -0.062 0.000 2.407 199 D HA -0.095 4.545 4.640 0.000 0.000 0.208 199 D C -0.099 176.242 176.300 0.069 0.000 1.083 199 D CA -0.382 53.586 54.000 -0.052 0.000 0.844 199 D CB -0.881 39.865 40.800 -0.090 0.000 0.967 199 D HN 0.339 nan 8.370 nan 0.000 0.506 200 N N 1.860 120.575 118.700 0.026 0.000 2.357 200 N HA 0.027 4.767 4.740 0.000 0.000 0.257 200 N C 0.458 176.030 175.510 0.102 0.000 1.250 200 N CA 0.031 53.086 53.050 0.008 0.000 0.862 200 N CB 0.751 39.129 38.487 -0.181 0.000 1.066 200 N HN 0.308 nan 8.380 nan 0.000 0.468 201 I N -1.693 118.944 120.570 0.112 0.000 2.910 201 I HA 0.666 4.837 4.170 0.000 0.000 0.310 201 I C -0.064 176.112 176.117 0.099 0.000 1.043 201 I CA -1.399 59.968 61.300 0.112 0.000 1.053 201 I CB 1.848 39.935 38.000 0.145 0.000 1.242 201 I HN 0.399 nan 8.210 nan 0.000 0.452 202 V N 1.725 121.721 119.914 0.136 0.000 2.994 202 V HA 0.788 4.908 4.120 0.000 0.000 0.318 202 V C -0.476 175.757 176.094 0.232 0.000 1.085 202 V CA -0.703 61.708 62.300 0.185 0.000 0.998 202 V CB 1.682 33.650 31.823 0.242 0.000 1.063 202 V HN 0.646 nan 8.190 nan 0.000 0.447 203 V N 2.675 122.706 119.914 0.194 0.000 2.540 203 V HA 0.467 4.587 4.120 0.000 0.000 0.302 203 V C -0.854 175.359 176.094 0.198 0.000 1.035 203 V CA -0.359 62.055 62.300 0.189 0.000 0.873 203 V CB 1.785 33.679 31.823 0.118 0.000 0.992 203 V HN 1.059 nan 8.190 nan 0.000 0.428 204 W N 6.461 127.723 121.300 -0.063 0.000 2.587 204 W HA 0.716 5.376 4.660 0.001 0.000 0.324 204 W C -1.724 174.747 176.519 -0.080 0.000 1.040 204 W CA -0.680 56.532 57.345 -0.222 0.000 1.222 204 W CB 1.625 30.788 29.460 -0.495 0.000 1.381 204 W HN 0.466 nan 8.180 nan 0.000 0.483 210 Q N -0.371 119.204 119.800 -0.375 0.000 2.435 210 Q HA 0.113 4.453 4.340 0.000 0.000 0.207 210 Q C -0.072 175.492 176.000 -0.726 0.000 0.956 210 Q CA 0.917 56.402 55.803 -0.530 0.000 0.917 210 Q CB 0.020 28.361 28.738 -0.662 0.000 0.997 210 Q HN 0.471 nan 8.270 nan 0.000 0.497 216 I N 0.974 121.173 120.570 -0.618 0.000 2.354 216 I HA 0.375 4.545 4.170 0.000 0.000 0.292 216 I C -0.508 175.488 176.117 -0.202 0.000 0.989 216 I CA -0.946 60.188 61.300 -0.277 0.000 1.188 216 I CB 1.523 39.405 38.000 -0.197 0.000 1.342 216 I HN -0.035 nan 8.210 nan 0.000 0.457 217 L N 8.326 129.600 121.223 0.085 0.000 2.296 217 L HA 0.469 4.809 4.340 0.000 0.000 0.286 217 L C -0.569 176.357 176.870 0.093 0.000 1.023 217 L CA -0.356 54.599 54.840 0.191 0.000 0.812 217 L CB 1.570 43.789 42.059 0.267 0.000 1.223 217 L HN 0.284 nan 8.230 nan 0.000 0.421 218 V N 6.112 126.073 119.914 0.079 0.000 2.353 218 V HA 0.328 4.448 4.120 0.000 0.000 0.264 218 V C 1.221 177.363 176.094 0.079 0.000 1.049 218 V CA 0.277 62.606 62.300 0.047 0.000 0.896 218 V CB 0.596 32.432 31.823 0.021 0.000 1.025 218 V HN 0.976 nan 8.190 nan 0.000 0.475 219 G N 3.132 111.976 108.800 0.074 0.000 2.551 219 G HA2 0.383 4.343 3.960 0.000 0.000 0.216 219 G HA3 0.383 4.343 3.960 0.000 0.000 0.216 219 G C 0.942 175.883 174.900 0.068 0.000 1.137 219 G CA 0.682 45.840 45.100 0.096 0.000 0.798 219 G HN 1.284 nan 8.290 nan 0.000 0.536 220 G N -0.728 108.090 108.800 0.029 0.000 2.598 220 G HA2 -0.333 3.627 3.960 0.000 0.000 0.269 220 G HA3 -0.333 3.627 3.960 0.000 0.000 0.269 220 G C 1.017 175.913 174.900 -0.007 0.000 1.289 220 G CA 0.225 45.328 45.100 0.006 0.000 0.926 220 G HN 0.666 nan 8.290 nan 0.000 0.567 221 C N -0.130 119.138 119.300 -0.053 0.000 2.522 221 C HA 0.179 4.639 4.460 0.000 0.000 0.271 221 C C 2.868 177.802 174.990 -0.093 0.000 1.425 221 C CA 0.957 59.855 59.018 -0.200 0.000 1.751 221 C CB -1.497 25.832 27.740 -0.683 0.000 1.775 221 C HN 0.639 nan 8.230 nan 0.000 0.557 222 L N 0.990 122.202 121.223 -0.019 0.000 2.191 222 L HA 0.021 4.361 4.340 0.000 0.000 0.212 222 L C 0.680 177.805 176.870 0.425 0.000 1.103 222 L CA 1.812 56.726 54.840 0.123 0.000 0.769 222 L CB -0.016 42.056 42.059 0.023 0.000 0.908 222 L HN 0.176 nan 8.230 nan 0.000 0.438 223 V N 1.163 121.229 119.914 0.254 0.000 2.409 223 V HA 0.362 4.482 4.120 0.000 0.000 0.291 223 V C -0.133 176.077 176.094 0.194 0.000 1.020 223 V CA -1.089 61.345 62.300 0.223 0.000 0.848 223 V CB 1.447 33.367 31.823 0.162 0.000 0.990 223 V HN -0.041 nan 8.190 nan 0.000 0.430 224 K N 2.497 123.009 120.400 0.187 0.000 2.118 224 K HA 0.503 4.823 4.320 0.000 0.000 0.267 224 K C 0.466 177.202 176.600 0.227 0.000 0.991 224 K CA -0.160 56.243 56.287 0.193 0.000 0.916 224 K CB 1.951 34.529 32.500 0.131 0.000 1.041 224 K HN 0.845 nan 8.250 nan 0.000 0.455 225 S N 0.355 116.170 115.700 0.191 0.000 2.632 225 S HA 0.091 4.561 4.470 0.000 0.000 0.267 225 S C 1.167 175.814 174.600 0.079 0.000 1.276 225 S CA -0.299 57.976 58.200 0.125 0.000 0.998 225 S CB 0.840 64.100 63.200 0.100 0.000 0.953 225 S HN 0.501 nan 8.310 nan 0.000 0.547 226 T N 1.864 116.367 114.554 -0.086 0.000 2.759 226 T HA -0.123 4.227 4.350 0.000 0.000 0.269 226 T C 2.021 176.592 174.700 -0.215 0.000 1.042 226 T CA 1.910 63.806 62.100 -0.340 0.000 1.140 226 T CB -0.790 67.951 68.868 -0.212 0.000 0.864 226 T HN 0.890 nan 8.240 nan 0.000 0.455 227 S N 1.209 116.883 115.700 -0.044 0.000 2.522 227 S HA 0.357 4.828 4.470 0.000 0.000 0.227 227 S C 1.084 175.728 174.600 0.072 0.000 0.986 227 S CA 0.036 58.242 58.200 0.009 0.000 0.929 227 S CB -0.290 62.922 63.200 0.020 0.000 0.769 227 S HN 0.529 nan 8.310 nan 0.000 0.529 228 A N 1.911 124.815 122.820 0.140 0.000 2.492 228 A HA 0.434 4.755 4.320 0.000 0.000 0.254 228 A C 0.950 178.662 177.584 0.214 0.000 1.091 228 A CA -0.475 51.663 52.037 0.170 0.000 0.768 228 A CB 0.286 19.392 19.000 0.177 0.000 1.028 228 A HN 0.220 nan 8.150 nan 0.000 0.498 229 K N 1.363 121.828 120.400 0.108 0.000 2.358 229 K HA 0.157 4.477 4.320 0.000 0.000 0.200 229 K C -0.543 176.067 176.600 0.016 0.000 1.030 229 K CA 0.575 56.909 56.287 0.079 0.000 1.097 229 K CB 0.228 32.762 32.500 0.057 0.000 0.862 229 K HN 0.953 nan 8.250 nan 0.000 0.534 230 D N -2.166 118.237 120.400 0.006 0.000 2.664 230 D HA 0.193 4.833 4.640 0.000 0.000 0.292 230 D C 0.531 176.816 176.300 -0.026 0.000 1.214 230 D CA -0.791 53.194 54.000 -0.025 0.000 0.932 230 D CB 0.399 41.199 40.800 -0.001 0.000 1.420 230 D HN -0.205 nan 8.370 nan 0.000 0.471 231 L N 0.045 121.250 121.223 -0.031 0.000 2.554 231 L HA 0.404 4.744 4.340 0.000 0.000 0.226 231 L C 1.455 178.432 176.870 0.178 0.000 1.137 231 L CA 0.694 55.535 54.840 0.002 0.000 0.863 231 L CB -1.028 40.982 42.059 -0.081 0.000 0.985 231 L HN 0.846 nan 8.230 nan 0.000 0.451 232 G N 0.512 109.390 108.800 0.129 0.000 2.512 232 G HA2 -0.294 3.666 3.960 0.000 0.000 0.240 232 G HA3 -0.294 3.666 3.960 0.000 0.000 0.240 232 G C -0.178 174.825 174.900 0.172 0.000 1.246 232 G CA -0.330 44.859 45.100 0.149 0.000 0.919 232 G HN 0.222 nan 8.290 nan 0.000 0.577 233 N N 1.090 119.914 118.700 0.207 0.000 2.420 233 N HA 0.284 5.024 4.740 0.000 0.000 0.262 233 N C 1.365 176.992 175.510 0.194 0.000 1.144 233 N CA 0.623 53.773 53.050 0.168 0.000 0.952 233 N CB 1.186 39.751 38.487 0.131 0.000 1.081 233 N HN 1.343 nan 8.380 nan 0.000 0.480 234 V N 1.802 121.799 119.914 0.139 0.000 3.271 234 V HA 0.334 4.454 4.120 0.000 0.000 0.327 234 V C 1.685 177.798 176.094 0.032 0.000 1.389 234 V CA 0.352 62.728 62.300 0.127 0.000 1.156 234 V CB -0.285 31.630 31.823 0.154 0.000 1.103 234 V HN 0.538 nan 8.190 nan 0.000 0.453 235 A N 0.677 123.511 122.820 0.023 0.000 1.972 235 A HA -0.111 4.209 4.320 0.000 0.000 0.219 235 A C 1.636 179.194 177.584 -0.043 0.000 1.169 235 A CA 1.978 54.011 52.037 -0.007 0.000 0.635 235 A CB -0.342 18.664 19.000 0.011 0.000 0.810 235 A HN 0.569 nan 8.150 nan 0.000 0.446 236 D N -0.691 119.689 120.400 -0.033 0.000 2.402 236 D HA 0.438 5.078 4.640 0.000 0.000 0.216 236 D C 0.399 176.606 176.300 -0.155 0.000 1.128 236 D CA 0.582 54.548 54.000 -0.056 0.000 0.833 236 D CB 0.318 41.159 40.800 0.069 0.000 0.971 236 D HN 0.417 nan 8.370 nan 0.000 0.503 237 A N 0.088 122.793 122.820 -0.192 0.000 2.269 237 A HA 0.584 4.904 4.320 0.000 0.000 0.319 237 A C -1.069 176.330 177.584 -0.308 0.000 1.110 237 A CA -0.437 51.516 52.037 -0.141 0.000 0.847 237 A CB 0.729 19.764 19.000 0.059 0.000 1.161 237 A HN 0.076 nan 8.150 nan 0.000 0.497 238 Y N 1.097 121.404 120.300 0.011 0.000 2.787 238 Y HA 0.303 4.853 4.550 -0.000 0.000 0.352 238 Y C 1.202 177.207 175.900 0.175 0.000 1.027 238 Y CA -0.512 57.620 58.100 0.055 0.000 1.219 238 Y CB 1.258 39.713 38.460 -0.008 0.000 1.110 238 Y HN 0.486 nan 8.280 nan 0.000 0.614 239 V N -1.764 118.310 119.914 0.267 0.000 2.809 239 V HA -0.161 3.959 4.120 0.000 0.000 0.256 239 V C 1.568 177.788 176.094 0.211 0.000 1.080 239 V CA 1.688 64.171 62.300 0.305 0.000 1.102 239 V CB -0.013 31.916 31.823 0.176 0.000 0.705 239 V HN 0.609 nan 8.190 nan 0.000 0.475 240 N N 1.279 120.079 118.700 0.168 0.000 2.106 240 N HA -0.141 4.599 4.740 0.000 0.000 0.188 240 N C 1.853 177.448 175.510 0.141 0.000 1.029 240 N CA 1.984 55.109 53.050 0.126 0.000 0.848 240 N CB -0.162 38.385 38.487 0.099 0.000 1.007 240 N HN 0.603 nan 8.380 nan 0.000 0.423 241 E N 0.093 120.397 120.200 0.173 0.000 2.204 241 E HA -0.120 4.230 4.350 0.000 0.000 0.194 241 E C 1.570 178.272 176.600 0.171 0.000 0.989 241 E CA 0.223 56.698 56.400 0.125 0.000 0.824 241 E CB -0.165 29.578 29.700 0.073 0.000 0.756 241 E HN 0.402 nan 8.360 nan 0.000 0.477 242 W N 1.252 122.568 121.300 0.027 0.000 2.338 242 W HA -0.139 4.521 4.660 0.000 0.000 0.304 242 W C 2.011 178.524 176.519 -0.010 0.000 1.212 242 W CA 1.561 58.913 57.345 0.012 0.000 1.264 242 W CB -0.670 28.813 29.460 0.038 0.000 1.142 242 W HN 0.013 nan 8.180 nan 0.000 0.512 243 S N -0.142 115.692 115.700 0.224 0.000 2.359 243 S HA -0.197 4.273 4.470 0.000 0.000 0.224 243 S C 1.777 176.427 174.600 0.083 0.000 1.035 243 S CA 2.331 60.586 58.200 0.092 0.000 1.018 243 S CB -0.787 62.432 63.200 0.031 0.000 0.876 243 S HN 0.246 nan 8.310 nan 0.000 0.448 244 T N 2.076 116.671 114.554 0.068 0.000 2.746 244 T HA -0.065 4.285 4.350 0.000 0.000 0.267 244 T C 2.145 176.853 174.700 0.013 0.000 1.039 244 T CA 1.483 63.600 62.100 0.029 0.000 1.142 244 T CB -0.396 68.479 68.868 0.010 0.000 0.866 244 T HN 0.348 nan 8.240 nan 0.000 0.444 245 S N 1.164 116.872 115.700 0.013 0.000 2.368 245 S HA 0.000 4.470 4.470 0.000 0.000 0.225 245 S C 2.032 176.643 174.600 0.017 0.000 1.030 245 S CA 0.868 59.033 58.200 -0.059 0.000 0.999 245 S CB -0.407 62.710 63.200 -0.138 0.000 0.844 245 S HN 0.403 nan 8.310 nan 0.000 0.459 246 I N 1.684 122.325 120.570 0.118 0.000 2.226 246 I HA -0.156 4.014 4.170 0.000 0.000 0.245 246 I C 2.537 178.701 176.117 0.078 0.000 1.100 246 I CA 1.075 62.450 61.300 0.126 0.000 1.374 246 I CB -0.256 37.835 38.000 0.152 0.000 1.057 246 I HN 0.205 nan 8.210 nan 0.000 0.413 247 E N 0.682 120.913 120.200 0.052 0.000 2.110 247 E HA -0.190 4.160 4.350 0.000 0.000 0.193 247 E C 1.826 178.438 176.600 0.021 0.000 0.988 247 E CA 0.961 57.378 56.400 0.028 0.000 0.804 247 E CB -0.438 29.271 29.700 0.016 0.000 0.745 247 E HN 0.515 nan 8.360 nan 0.000 0.458 248 N N 0.651 119.369 118.700 0.030 0.000 2.149 248 N HA -0.125 4.615 4.740 0.000 0.000 0.188 248 N C 2.028 177.610 175.510 0.119 0.000 1.019 248 N CA 0.834 53.923 53.050 0.067 0.000 0.857 248 N CB -0.438 38.089 38.487 0.066 0.000 0.997 248 N HN 0.019 nan 8.380 nan 0.000 0.426 249 V N 1.414 121.418 119.914 0.149 0.000 2.307 249 V HA -0.141 3.979 4.120 0.000 0.000 0.245 249 V C 2.367 178.472 176.094 0.018 0.000 1.045 249 V CA 1.125 63.528 62.300 0.172 0.000 1.024 249 V CB -0.543 31.424 31.823 0.240 0.000 0.651 249 V HN 0.212 nan 8.190 nan 0.000 0.449 250 L N -0.545 120.696 121.223 0.030 0.000 2.083 250 L HA -0.204 4.136 4.340 0.000 0.000 0.209 250 L C 2.554 179.383 176.870 -0.068 0.000 1.083 250 L CA 1.669 56.511 54.840 0.002 0.000 0.752 250 L CB -0.545 41.526 42.059 0.021 0.000 0.899 250 L HN 0.283 nan 8.230 nan 0.000 0.433 251 K N -0.481 119.861 120.400 -0.096 0.000 2.097 251 K HA -0.159 4.162 4.320 0.000 0.000 0.205 251 K C 2.293 178.735 176.600 -0.264 0.000 1.050 251 K CA 1.028 57.232 56.287 -0.137 0.000 0.938 251 K CB -0.063 32.373 32.500 -0.106 0.000 0.718 251 K HN 0.140 nan 8.250 nan 0.000 0.442 252 R N -0.102 120.127 120.500 -0.451 0.000 2.075 252 R HA -0.049 4.291 4.340 0.000 0.000 0.226 252 R C -0.090 175.662 176.300 -0.914 0.000 1.114 252 R CA 1.047 56.644 56.100 -0.840 0.000 0.972 252 R CB 0.286 29.707 30.300 -1.464 0.000 0.869 252 R HN 0.064 nan 8.270 nan 0.000 0.437 253 Y N 0.219 120.263 120.300 -0.428 0.000 2.712 253 Y HA 0.375 4.925 4.550 0.000 0.000 0.328 253 Y C 0.410 176.153 175.900 -0.262 0.000 0.995 253 Y CA -0.992 56.771 58.100 -0.563 0.000 1.283 253 Y CB 1.262 39.129 38.460 -0.988 0.000 1.092 253 Y HN -0.178 nan 8.280 nan 0.000 0.519 254 R N 0.884 121.357 120.500 -0.046 0.000 2.275 254 R HA 0.036 4.376 4.340 0.000 0.000 0.199 254 R C -0.197 176.138 176.300 0.058 0.000 0.989 254 R CA 0.173 56.272 56.100 -0.002 0.000 1.016 254 R CB 0.132 30.418 30.300 -0.023 0.000 0.918 254 R HN 0.442 nan 8.270 nan 0.000 0.473 255 N N 0.648 119.419 118.700 0.118 0.000 2.617 255 N HA 0.258 4.998 4.740 0.000 0.000 0.263 255 N C -1.453 174.217 175.510 0.266 0.000 1.074 255 N CA -0.229 52.914 53.050 0.156 0.000 0.841 255 N CB 0.606 39.177 38.487 0.139 0.000 1.221 255 N HN -0.103 nan 8.380 nan 0.000 0.529 256 I N 2.341 123.047 120.570 0.227 0.000 2.354 256 I HA 0.326 4.496 4.170 0.000 0.000 0.292 256 I C 0.858 177.074 176.117 0.165 0.000 0.989 256 I CA -0.764 60.706 61.300 0.283 0.000 1.188 256 I CB 1.589 39.744 38.000 0.258 0.000 1.342 256 I HN 0.419 nan 8.210 nan 0.000 0.457 257 N N 3.974 122.752 118.700 0.129 0.000 2.220 257 N HA 0.163 4.903 4.740 0.000 0.000 0.182 257 N C 0.162 175.697 175.510 0.043 0.000 1.023 257 N CA 0.608 53.695 53.050 0.061 0.000 0.856 257 N CB 0.321 38.823 38.487 0.026 0.000 0.997 257 N HN 0.715 nan 8.380 nan 0.000 0.429 258 A N -0.138 122.705 122.820 0.038 0.000 2.515 258 A HA 0.669 4.989 4.320 0.000 0.000 0.298 258 A C -1.285 176.329 177.584 0.050 0.000 1.059 258 A CA -0.495 51.556 52.037 0.024 0.000 0.698 258 A CB 1.716 20.705 19.000 -0.020 0.000 1.289 258 A HN -0.129 nan 8.150 nan 0.000 0.404 259 V N 1.849 121.794 119.914 0.051 0.000 2.444 259 V HA 0.425 4.545 4.120 0.000 0.000 0.294 259 V C -0.481 175.637 176.094 0.039 0.000 1.022 259 V CA -0.586 61.755 62.300 0.068 0.000 0.850 259 V CB 1.610 33.488 31.823 0.091 0.000 0.992 259 V HN 0.674 nan 8.190 nan 0.000 0.426 260 V N 8.023 127.953 119.914 0.027 0.000 2.348 260 V HA 0.354 4.475 4.120 0.000 0.000 0.270 260 V C -1.874 174.228 176.094 0.013 0.000 1.037 260 V CA -1.499 60.802 62.300 0.002 0.000 0.872 260 V CB 1.384 33.188 31.823 -0.032 0.000 1.002 260 V HN 0.713 nan 8.190 nan 0.000 0.464 261 P HA 0.201 nan 4.420 nan 0.000 0.276 261 P C 1.020 178.302 177.300 -0.029 0.000 1.252 261 P CA -0.189 62.933 63.100 0.037 0.000 0.802 261 P CB 1.351 33.097 31.700 0.076 0.000 1.035 262 G N 0.007 108.775 108.800 -0.054 0.000 2.448 262 G HA2 -0.097 3.863 3.960 0.000 0.000 0.219 262 G HA3 -0.097 3.863 3.960 0.000 0.000 0.219 262 G C 0.434 175.011 174.900 -0.538 0.000 1.127 262 G CA 0.720 45.663 45.100 -0.263 0.000 0.766 262 G HN 0.640 nan 8.290 nan 0.000 0.552 263 H N -1.173 117.924 119.070 0.046 0.000 2.865 263 H HA 0.506 5.062 4.556 0.000 0.000 0.362 263 H C 0.517 175.886 175.328 0.068 0.000 1.114 263 H CA -0.221 55.871 56.048 0.074 0.000 1.208 263 H CB 1.624 31.453 29.762 0.112 0.000 1.727 263 H HN 0.492 nan 8.280 nan 0.000 0.534 264 G N 2.090 110.990 108.800 0.166 0.000 2.526 264 G HA2 -0.166 3.794 3.960 0.000 0.000 0.250 264 G HA3 -0.166 3.794 3.960 0.000 0.000 0.250 264 G C -0.527 174.413 174.900 0.066 0.000 1.289 264 G CA -0.796 44.371 45.100 0.112 0.000 0.947 264 G HN 0.505 nan 8.290 nan 0.000 0.517 278 G N 2.313 111.121 108.800 0.013 0.000 3.107 278 G HA2 0.851 4.811 3.960 0.000 0.000 0.233 278 G HA3 0.851 4.811 3.960 0.000 0.000 0.233 278 G C -1.426 173.490 174.900 0.026 0.000 1.168 278 G CA 0.444 45.553 45.100 0.015 0.000 0.801 278 G HN 0.836 nan 8.290 nan 0.000 0.605 279 D N -1.526 118.896 120.400 0.036 0.000 2.784 279 D HA 0.255 4.895 4.640 0.000 0.000 0.256 279 D C 1.280 177.621 176.300 0.069 0.000 1.129 279 D CA -0.651 53.380 54.000 0.052 0.000 1.102 279 D CB 0.716 41.542 40.800 0.043 0.000 1.330 279 D HN 0.423 nan 8.370 nan 0.000 0.626 280 K N -0.378 120.069 120.400 0.078 0.000 2.173 280 K HA -0.171 4.149 4.320 0.000 0.000 0.207 280 K C 1.880 178.523 176.600 0.073 0.000 1.046 280 K CA 1.874 58.211 56.287 0.083 0.000 0.929 280 K CB -0.991 31.554 32.500 0.076 0.000 0.720 280 K HN 0.530 nan 8.250 nan 0.000 0.453 281 G N 1.502 110.337 108.800 0.058 0.000 2.485 281 G HA2 -0.245 3.715 3.960 0.000 0.000 0.221 281 G HA3 -0.245 3.715 3.960 0.000 0.000 0.221 281 G C 1.447 176.396 174.900 0.082 0.000 1.115 281 G CA 0.838 45.971 45.100 0.055 0.000 0.751 281 G HN 0.271 nan 8.290 nan 0.000 0.567 282 L N -0.461 120.813 121.223 0.085 0.000 2.131 282 L HA -0.001 4.339 4.340 0.000 0.000 0.210 282 L C 2.815 179.769 176.870 0.140 0.000 1.092 282 L CA 0.513 55.427 54.840 0.124 0.000 0.759 282 L CB -0.343 41.781 42.059 0.107 0.000 0.903 282 L HN 0.234 nan 8.230 nan 0.000 0.435 283 L N -0.703 120.587 121.223 0.112 0.000 2.095 283 L HA -0.153 4.187 4.340 0.000 0.000 0.204 283 L C 2.443 179.355 176.870 0.071 0.000 1.080 283 L CA 0.818 55.718 54.840 0.100 0.000 0.759 283 L CB -0.359 41.761 42.059 0.101 0.000 0.914 283 L HN 0.213 nan 8.230 nan 0.000 0.439 284 L N -1.029 120.238 121.223 0.074 0.000 2.093 284 L HA -0.222 4.118 4.340 0.000 0.000 0.208 284 L C 2.692 179.601 176.870 0.064 0.000 1.085 284 L CA 1.155 56.028 54.840 0.055 0.000 0.755 284 L CB -0.909 41.182 42.059 0.053 0.000 0.904 284 L HN 0.307 nan 8.230 nan 0.000 0.435 285 H N 0.572 119.638 119.070 -0.007 0.000 2.319 285 H HA -0.161 4.395 4.556 0.000 0.000 0.299 285 H C 2.192 177.489 175.328 -0.052 0.000 1.092 285 H CA 2.256 58.291 56.048 -0.021 0.000 1.302 285 H CB -0.242 29.517 29.762 -0.005 0.000 1.373 285 H HN 0.113 nan 8.280 nan 0.000 0.497 286 T N 1.112 115.589 114.554 -0.129 0.000 2.720 286 T HA -0.147 4.203 4.350 0.000 0.000 0.268 286 T C 2.306 176.827 174.700 -0.298 0.000 1.037 286 T CA 1.541 63.485 62.100 -0.260 0.000 1.144 286 T CB -0.407 68.396 68.868 -0.107 0.000 0.864 286 T HN 0.247 nan 8.240 nan 0.000 0.444 287 L N 0.764 121.889 121.223 -0.163 0.000 2.079 287 L HA -0.138 4.202 4.340 0.000 0.000 0.210 287 L C 2.527 179.303 176.870 -0.157 0.000 1.081 287 L CA 1.405 56.159 54.840 -0.143 0.000 0.752 287 L CB -0.543 41.480 42.059 -0.061 0.000 0.896 287 L HN 0.234 nan 8.230 nan 0.000 0.433 288 D N 0.156 120.466 120.400 -0.149 0.000 2.144 288 D HA -0.152 4.488 4.640 0.000 0.000 0.200 288 D C 2.256 178.445 176.300 -0.186 0.000 0.978 288 D CA 0.943 54.867 54.000 -0.128 0.000 0.833 288 D CB 0.042 40.799 40.800 -0.070 0.000 0.961 288 D HN 0.196 nan 8.370 nan 0.000 0.470 289 L N -0.171 120.870 121.223 -0.303 0.000 2.275 289 L HA -0.047 4.294 4.340 0.000 0.000 0.215 289 L C 1.956 178.659 176.870 -0.280 0.000 1.119 289 L CA 0.389 55.041 54.840 -0.314 0.000 0.790 289 L CB -0.106 41.696 42.059 -0.429 0.000 0.919 289 L HN 0.160 nan 8.230 nan 0.000 0.443 290 L N -0.980 120.065 121.223 -0.297 0.000 2.558 290 L HA 0.006 4.346 4.340 0.000 0.000 0.225 290 L C 1.189 177.974 176.870 -0.141 0.000 1.128 290 L CA 0.274 54.958 54.840 -0.259 0.000 0.868 290 L CB -0.115 41.761 42.059 -0.305 0.000 1.006 290 L HN 0.119 nan 8.230 nan 0.000 0.454 291 K N 0.000 120.329 120.400 -0.119 0.000 2.780 291 K HA 0.000 4.320 4.320 0.000 0.000 0.191 291 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 291 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543