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 2bg8_1_B DATA FIRST_RESID 32 DATA SEQUENCE KTVIKNETGT ISISXQLNKN VWVHTELGSX XXEXAVPSNG LVLNTSKGLV DATA SEQUENCE LVDSSWDDKL TKELIEMVEX KKFQKRXVTD VIITHAHADC 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 0.000 176.554 176.600 -0.076 0.000 0.988 32 K CA 0.000 56.233 56.287 -0.091 0.000 0.838 32 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 33 T N 1.720 116.198 114.554 -0.127 0.000 2.812 33 T HA 0.709 5.059 4.350 -0.001 0.000 0.282 33 T C -0.790 173.921 174.700 0.018 0.000 0.990 33 T CA -0.692 61.381 62.100 -0.044 0.000 0.960 33 T CB 1.331 70.184 68.868 -0.025 0.000 0.948 33 T HN 0.736 nan 8.240 nan 0.000 0.438 34 V N 4.643 124.622 119.914 0.108 0.000 2.577 34 V HA 0.536 4.655 4.120 -0.001 0.000 0.303 34 V C -0.447 175.747 176.094 0.168 0.000 1.042 34 V CA -0.868 61.530 62.300 0.163 0.000 0.872 34 V CB 1.726 33.605 31.823 0.093 0.000 0.998 34 V HN 0.816 nan 8.190 nan 0.000 0.423 35 I N 4.463 125.155 120.570 0.203 0.000 2.412 35 I HA 0.590 4.759 4.170 -0.001 0.000 0.296 35 I C 0.028 176.191 176.117 0.077 0.000 0.987 35 I CA -0.391 60.970 61.300 0.101 0.000 1.180 35 I CB 1.612 39.630 38.000 0.031 0.000 1.340 35 I HN 0.554 nan 8.210 nan 0.000 0.455 36 K N 3.712 124.140 120.400 0.046 0.000 2.509 36 K HA 0.428 4.748 4.320 -0.001 0.000 0.266 36 K C -1.208 175.405 176.600 0.022 0.000 0.987 36 K CA -1.069 55.244 56.287 0.043 0.000 0.868 36 K CB 1.795 34.324 32.500 0.048 0.000 1.421 36 K HN 0.585 nan 8.250 nan 0.000 0.444 37 N N 0.068 118.782 118.700 0.023 0.000 2.405 37 N HA 0.060 4.799 4.740 -0.001 0.000 0.269 37 N C 0.388 175.906 175.510 0.014 0.000 1.249 37 N CA -0.270 52.787 53.050 0.012 0.000 0.974 37 N CB 0.266 38.761 38.487 0.013 0.000 1.204 37 N HN 0.560 nan 8.380 nan 0.000 0.565 38 E N -1.222 118.983 120.200 0.009 0.000 2.204 38 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 38 E C 1.079 177.686 176.600 0.011 0.000 0.989 38 E CA 1.676 58.081 56.400 0.008 0.000 0.824 38 E CB -0.302 29.400 29.700 0.004 0.000 0.756 38 E HN 0.842 nan 8.360 nan 0.000 0.477 39 T N -2.732 111.830 114.554 0.012 0.000 3.043 39 T HA 0.142 4.491 4.350 -0.001 0.000 0.263 39 T C 1.685 176.396 174.700 0.019 0.000 1.094 39 T CA 0.516 62.623 62.100 0.013 0.000 1.127 39 T CB 0.277 69.151 68.868 0.011 0.000 0.905 39 T HN 0.290 nan 8.240 nan 0.000 0.490 40 G N 1.332 110.148 108.800 0.026 0.000 2.159 40 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.256 40 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.256 40 G C 0.989 175.917 174.900 0.047 0.000 0.977 40 G CA 0.954 46.076 45.100 0.036 0.000 0.652 40 G HN 0.909 nan 8.290 nan 0.000 0.531 41 T N -1.630 112.951 114.554 0.045 0.000 3.035 41 T HA 0.446 4.795 4.350 -0.001 0.000 0.268 41 T C 1.000 175.756 174.700 0.093 0.000 1.109 41 T CA 1.205 63.340 62.100 0.058 0.000 1.119 41 T CB 0.290 69.183 68.868 0.042 0.000 0.900 41 T HN 0.623 nan 8.240 nan 0.000 0.503 42 I N 1.654 122.275 120.570 0.084 0.000 2.533 42 I HA 0.513 4.682 4.170 -0.001 0.000 0.290 42 I C -0.757 175.417 176.117 0.095 0.000 1.056 42 I CA -0.992 60.369 61.300 0.101 0.000 1.057 42 I CB 2.435 40.479 38.000 0.073 0.000 1.240 42 I HN 0.219 nan 8.210 nan 0.000 0.423 43 S N 5.973 121.748 115.700 0.125 0.000 2.541 43 S HA 0.778 5.247 4.470 -0.001 0.000 0.271 43 S C -1.063 173.644 174.600 0.178 0.000 1.133 43 S CA -0.772 57.505 58.200 0.129 0.000 0.876 43 S CB 2.012 65.282 63.200 0.117 0.000 1.105 43 S HN 0.461 nan 8.310 nan 0.000 0.470 44 I N 2.295 122.992 120.570 0.212 0.000 2.439 44 I HA 0.468 4.637 4.170 -0.001 0.000 0.285 44 I C -0.089 176.318 176.117 0.483 0.000 1.021 44 I CA -0.240 61.261 61.300 0.335 0.000 1.091 44 I CB 1.974 40.128 38.000 0.256 0.000 1.242 44 I HN 0.664 nan 8.210 nan 0.000 0.439 48 L N 2.135 123.082 121.223 -0.461 0.000 2.221 48 L HA 0.321 4.661 4.340 -0.001 0.000 0.202 48 L C 0.154 176.873 176.870 -0.252 0.000 1.074 48 L CA 0.772 55.445 54.840 -0.278 0.000 0.795 48 L CB 0.171 42.099 42.059 -0.219 0.000 0.960 48 L HN 0.554 nan 8.230 nan 0.000 0.458 49 N N -2.220 116.306 118.700 -0.290 0.000 3.204 49 N HA 0.161 4.901 4.740 -0.001 0.000 0.285 49 N C -0.007 175.423 175.510 -0.134 0.000 1.536 49 N CA -0.759 52.194 53.050 -0.161 0.000 0.832 49 N CB 1.191 39.621 38.487 -0.095 0.000 1.645 49 N HN -0.247 nan 8.380 nan 0.000 0.586 50 K N 0.178 120.584 120.400 0.011 0.000 2.000 50 K HA -0.100 4.220 4.320 -0.001 0.000 0.218 50 K C 0.059 176.779 176.600 0.201 0.000 1.053 50 K CA 1.765 58.115 56.287 0.105 0.000 0.946 50 K CB -0.149 32.427 32.500 0.126 0.000 0.723 50 K HN 0.441 nan 8.250 nan 0.000 0.446 51 N N 0.174 118.949 118.700 0.125 0.000 2.276 51 N HA 0.075 4.814 4.740 -0.001 0.000 0.212 51 N C -1.126 174.391 175.510 0.011 0.000 1.127 51 N CA 0.135 53.236 53.050 0.086 0.000 0.834 51 N CB 1.229 39.741 38.487 0.041 0.000 1.014 51 N HN -0.057 nan 8.380 nan 0.000 0.491 52 V N 1.171 121.073 119.914 -0.019 0.000 2.443 52 V HA 0.423 4.543 4.120 -0.001 0.000 0.293 52 V C -1.039 175.066 176.094 0.020 0.000 1.021 52 V CA -0.783 61.456 62.300 -0.101 0.000 0.848 52 V CB 1.205 32.764 31.823 -0.441 0.000 0.998 52 V HN 0.078 nan 8.190 nan 0.000 0.424 53 W N 2.693 123.931 121.300 -0.104 0.000 2.864 53 W HA 0.755 5.414 4.660 -0.001 0.000 0.343 53 W C -0.639 175.867 176.519 -0.022 0.000 1.109 53 W CA -0.893 56.445 57.345 -0.011 0.000 1.192 53 W CB 1.855 31.382 29.460 0.112 0.000 1.426 53 W HN 0.260 nan 8.180 nan 0.000 0.529 54 V N 2.574 122.608 119.914 0.200 0.000 2.394 54 V HA 0.274 4.394 4.120 -0.001 0.000 0.282 54 V C -0.318 175.876 176.094 0.167 0.000 1.031 54 V CA -0.802 61.547 62.300 0.082 0.000 0.881 54 V CB 0.665 32.494 31.823 0.010 0.000 0.982 54 V HN 0.566 nan 8.190 nan 0.000 0.451 55 H N 1.395 120.525 119.070 0.100 0.000 2.457 55 H HA 0.790 5.346 4.556 -0.001 0.000 0.335 55 H C -0.645 174.729 175.328 0.077 0.000 1.115 55 H CA -0.683 55.423 56.048 0.096 0.000 1.219 55 H CB 1.558 31.362 29.762 0.070 0.000 1.471 55 H HN 0.467 nan 8.280 nan 0.000 0.491 56 T N 3.982 118.690 114.554 0.257 0.000 2.881 56 T HA 0.351 4.700 4.350 -0.001 0.000 0.291 56 T C -0.842 174.008 174.700 0.251 0.000 0.990 56 T CA -0.832 61.394 62.100 0.210 0.000 0.976 56 T CB 1.155 70.114 68.868 0.152 0.000 0.970 56 T HN 0.686 nan 8.240 nan 0.000 0.438 57 E N 1.841 122.228 120.200 0.312 0.000 2.227 57 E HA 0.612 4.961 4.350 -0.001 0.000 0.268 57 E C -0.816 176.052 176.600 0.447 0.000 0.907 57 E CA -0.723 55.882 56.400 0.342 0.000 0.786 57 E CB 1.670 31.598 29.700 0.380 0.000 1.191 57 E HN 0.429 nan 8.360 nan 0.000 0.411 58 L N 1.690 123.069 121.223 0.260 0.000 2.272 58 L HA 0.566 4.905 4.340 -0.001 0.000 0.289 58 L C 0.401 177.173 176.870 -0.164 0.000 1.032 58 L CA -0.812 54.089 54.840 0.101 0.000 0.810 58 L CB 1.397 43.477 42.059 0.036 0.000 1.205 58 L HN 0.601 nan 8.230 nan 0.000 0.422 59 G N 1.755 110.126 108.800 -0.715 0.000 2.329 59 G HA2 0.331 4.290 3.960 -0.001 0.000 0.309 59 G HA3 0.331 4.290 3.960 -0.001 0.000 0.309 59 G C -0.113 174.402 174.900 -0.642 0.000 1.110 59 G CA -0.164 44.222 45.100 -1.189 0.000 0.923 59 G HN 0.528 nan 8.290 nan 0.000 0.430 67 V N 3.625 123.411 119.914 -0.213 0.000 2.435 67 V HA 0.670 4.790 4.120 -0.001 0.000 0.290 67 V C -2.035 174.104 176.094 0.075 0.000 1.030 67 V CA -1.453 60.777 62.300 -0.116 0.000 0.881 67 V CB 1.698 33.414 31.823 -0.179 0.000 0.983 67 V HN 0.818 nan 8.190 nan 0.000 0.445 68 P HA 0.361 nan 4.420 nan 0.000 0.279 68 P C -0.782 176.930 177.300 0.687 0.000 1.252 68 P CA -0.411 62.925 63.100 0.395 0.000 0.811 68 P CB 1.833 33.682 31.700 0.249 0.000 1.035 69 S N 1.387 117.418 115.700 0.552 0.000 2.603 69 S HA 0.384 4.853 4.470 -0.001 0.000 0.274 69 S C -0.953 173.682 174.600 0.058 0.000 1.168 69 S CA -0.739 57.635 58.200 0.290 0.000 0.963 69 S CB 0.302 63.443 63.200 -0.098 0.000 1.078 69 S HN 0.315 nan 8.310 nan 0.000 0.477 70 N N 1.923 120.568 118.700 -0.092 0.000 2.492 70 N HA 0.765 5.504 4.740 -0.001 0.000 0.289 70 N C 0.195 175.496 175.510 -0.348 0.000 1.133 70 N CA -0.276 52.669 53.050 -0.174 0.000 0.961 70 N CB 1.731 40.139 38.487 -0.131 0.000 1.186 70 N HN 0.816 nan 8.380 nan 0.000 0.493 71 G N -0.483 107.918 108.800 -0.665 0.000 2.749 71 G HA2 0.627 4.587 3.960 -0.001 0.000 0.300 71 G HA3 0.627 4.587 3.960 -0.001 0.000 0.300 71 G C -1.866 172.653 174.900 -0.634 0.000 1.352 71 G CA -0.239 44.355 45.100 -0.843 0.000 0.789 71 G HN 0.365 nan 8.290 nan 0.000 0.509 72 L N -0.510 120.544 121.223 -0.283 0.000 2.388 72 L HA 0.791 5.130 4.340 -0.001 0.000 0.264 72 L C -0.816 176.123 176.870 0.115 0.000 0.998 72 L CA -0.784 54.022 54.840 -0.056 0.000 0.817 72 L CB 2.454 44.473 42.059 -0.067 0.000 1.338 72 L HN 0.372 nan 8.230 nan 0.000 0.414 73 V N 4.936 124.918 119.914 0.112 0.000 2.444 73 V HA 0.519 4.638 4.120 -0.001 0.000 0.294 73 V C -0.559 175.487 176.094 -0.080 0.000 1.022 73 V CA -0.542 61.781 62.300 0.039 0.000 0.850 73 V CB 1.630 33.501 31.823 0.080 0.000 0.992 73 V HN 0.506 nan 8.190 nan 0.000 0.426 74 L N 3.970 125.085 121.223 -0.181 0.000 2.333 74 L HA 0.559 4.899 4.340 -0.001 0.000 0.280 74 L C -0.207 176.471 176.870 -0.320 0.000 1.004 74 L CA -0.549 54.161 54.840 -0.216 0.000 0.820 74 L CB 1.797 43.747 42.059 -0.181 0.000 1.247 74 L HN 0.556 nan 8.230 nan 0.000 0.416 75 N N 2.210 120.694 118.700 -0.360 0.000 2.500 75 N HA 0.260 5.000 4.740 -0.001 0.000 0.236 75 N C -0.468 174.938 175.510 -0.173 0.000 1.022 75 N CA -0.221 52.584 53.050 -0.408 0.000 0.935 75 N CB 0.839 38.977 38.487 -0.581 0.000 1.147 75 N HN 0.704 nan 8.380 nan 0.000 0.512 76 T N -0.539 113.939 114.554 -0.127 0.000 2.942 76 T HA 0.318 4.667 4.350 -0.001 0.000 0.289 76 T C 1.277 175.975 174.700 -0.004 0.000 1.044 76 T CA -0.387 61.696 62.100 -0.028 0.000 1.023 76 T CB 0.955 69.836 68.868 0.022 0.000 1.123 76 T HN 0.299 nan 8.240 nan 0.000 0.512 77 S N 0.184 115.903 115.700 0.031 0.000 2.507 77 S HA -0.106 4.364 4.470 -0.001 0.000 0.235 77 S C 1.290 175.914 174.600 0.039 0.000 0.988 77 S CA 0.806 59.025 58.200 0.033 0.000 0.944 77 S CB -0.762 62.461 63.200 0.038 0.000 0.762 77 S HN 0.951 nan 8.310 nan 0.000 0.526 78 K N 0.412 120.847 120.400 0.058 0.000 2.440 78 K HA 0.582 4.902 4.320 -0.001 0.000 0.206 78 K C 0.717 177.344 176.600 0.046 0.000 1.025 78 K CA -0.071 56.258 56.287 0.071 0.000 1.135 78 K CB 0.161 32.738 32.500 0.128 0.000 0.856 78 K HN 0.398 nan 8.250 nan 0.000 0.502 79 G N 0.767 109.569 108.800 0.003 0.000 2.408 79 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.682 79 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.682 79 G C -1.498 173.339 174.900 -0.104 0.000 1.303 79 G CA -1.065 44.015 45.100 -0.034 0.000 0.966 79 G HN 0.088 nan 8.290 nan 0.000 0.560 80 L N -0.096 121.053 121.223 -0.122 0.000 2.326 80 L HA 0.615 4.955 4.340 -0.001 0.000 0.278 80 L C 0.286 177.022 176.870 -0.224 0.000 1.092 80 L CA -0.945 53.781 54.840 -0.189 0.000 0.810 80 L CB 1.466 43.435 42.059 -0.151 0.000 1.153 80 L HN 0.426 nan 8.230 nan 0.000 0.439 81 V N 4.990 124.724 119.914 -0.300 0.000 2.487 81 V HA 0.459 4.579 4.120 -0.001 0.000 0.298 81 V C 0.050 176.013 176.094 -0.218 0.000 1.028 81 V CA -0.480 61.599 62.300 -0.369 0.000 0.860 81 V CB 1.908 33.293 31.823 -0.731 0.000 0.991 81 V HN 0.521 nan 8.190 nan 0.000 0.427 82 L N 4.417 125.562 121.223 -0.130 0.000 2.330 82 L HA 0.697 5.036 4.340 -0.001 0.000 0.271 82 L C -0.664 176.209 176.870 0.005 0.000 1.013 82 L CA -1.048 53.778 54.840 -0.024 0.000 0.816 82 L CB 2.220 44.279 42.059 0.001 0.000 1.287 82 L HN 0.304 nan 8.230 nan 0.000 0.435 83 V N 1.746 121.689 119.914 0.050 0.000 2.334 83 V HA 0.325 4.444 4.120 -0.001 0.000 0.281 83 V C -0.434 175.696 176.094 0.060 0.000 1.016 83 V CA -0.260 62.058 62.300 0.030 0.000 0.832 83 V CB 1.046 32.865 31.823 -0.005 0.000 0.999 83 V HN 0.915 nan 8.190 nan 0.000 0.439 84 D N 3.773 124.202 120.400 0.049 0.000 10.628 84 D HA -0.156 4.483 4.640 -0.001 0.000 0.320 84 D C 0.308 176.667 176.300 0.099 0.000 3.082 84 D CA 0.870 54.888 54.000 0.030 0.000 2.740 84 D CB -0.002 40.783 40.800 -0.025 0.000 1.188 84 D HN 0.725 nan 8.370 nan 0.000 0.922 85 S N 2.427 118.125 115.700 -0.004 0.000 3.320 85 S HA 0.726 5.195 4.470 -0.001 0.000 0.185 85 S C 0.676 175.260 174.600 -0.026 0.000 1.028 85 S CA 0.744 58.924 58.200 -0.032 0.000 1.641 85 S CB 0.945 64.102 63.200 -0.073 0.000 0.630 85 S HN 1.006 nan 8.310 nan 0.000 0.555 86 S N -1.904 113.751 115.700 -0.074 0.000 2.776 86 S HA 0.435 4.904 4.470 -0.001 0.000 0.292 86 S C -0.167 174.381 174.600 -0.086 0.000 1.187 86 S CA -0.627 57.519 58.200 -0.089 0.000 0.834 86 S CB -0.167 63.057 63.200 0.040 0.000 1.199 86 S HN 0.634 nan 8.310 nan 0.000 0.514 87 W N 1.909 123.240 121.300 0.051 0.000 2.321 87 W HA -0.016 4.644 4.660 0.000 0.000 0.306 87 W C 0.803 177.353 176.519 0.051 0.000 1.217 87 W CA 1.511 58.887 57.345 0.053 0.000 1.257 87 W CB -0.336 29.161 29.460 0.062 0.000 1.145 87 W HN 0.796 nan 8.180 nan 0.000 0.509 88 D N -3.962 116.600 120.400 0.270 0.000 2.664 88 D HA 0.080 4.719 4.640 -0.001 0.000 0.292 88 D C 0.368 176.735 176.300 0.112 0.000 1.214 88 D CA -0.592 53.514 54.000 0.177 0.000 0.932 88 D CB 0.283 41.182 40.800 0.165 0.000 1.420 88 D HN -0.300 nan 8.370 nan 0.000 0.471 89 D N -0.340 120.112 120.400 0.087 0.000 2.144 89 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 89 D C 1.421 177.747 176.300 0.043 0.000 0.978 89 D CA 1.061 55.093 54.000 0.054 0.000 0.833 89 D CB 0.148 40.977 40.800 0.048 0.000 0.961 89 D HN 0.370 nan 8.370 nan 0.000 0.470 90 K N 0.447 120.877 120.400 0.050 0.000 2.026 90 K HA -0.067 4.253 4.320 -0.001 0.000 0.208 90 K C 2.357 178.982 176.600 0.041 0.000 1.048 90 K CA 0.658 56.968 56.287 0.039 0.000 0.929 90 K CB -0.118 32.405 32.500 0.038 0.000 0.713 90 K HN 0.115 nan 8.250 nan 0.000 0.439 91 L N 0.410 121.674 121.223 0.068 0.000 2.141 91 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 91 L C 2.342 179.236 176.870 0.040 0.000 1.094 91 L CA 1.097 55.984 54.840 0.079 0.000 0.763 91 L CB -0.538 41.617 42.059 0.160 0.000 0.908 91 L HN 0.233 nan 8.230 nan 0.000 0.437 92 T N -0.681 113.890 114.554 0.027 0.000 2.770 92 T HA -0.199 4.150 4.350 -0.001 0.000 0.263 92 T C 1.940 176.620 174.700 -0.033 0.000 1.039 92 T CA 1.219 63.306 62.100 -0.021 0.000 1.142 92 T CB -0.028 68.829 68.868 -0.018 0.000 0.868 92 T HN 0.226 nan 8.240 nan 0.000 0.435 93 K N 0.944 121.336 120.400 -0.012 0.000 2.097 93 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 93 K C 2.293 178.880 176.600 -0.022 0.000 1.049 93 K CA 1.534 57.811 56.287 -0.017 0.000 0.933 93 K CB -0.039 32.458 32.500 -0.005 0.000 0.717 93 K HN 0.397 nan 8.250 nan 0.000 0.442 94 E N 0.366 120.558 120.200 -0.014 0.000 2.107 94 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 94 E C 2.065 178.646 176.600 -0.032 0.000 0.982 94 E CA 0.665 57.055 56.400 -0.016 0.000 0.809 94 E CB -0.051 29.650 29.700 0.001 0.000 0.756 94 E HN 0.269 nan 8.360 nan 0.000 0.459 95 L N 1.064 122.260 121.223 -0.045 0.000 2.012 95 L HA -0.159 4.181 4.340 -0.001 0.000 0.210 95 L C 2.017 178.828 176.870 -0.097 0.000 1.073 95 L CA 1.698 56.487 54.840 -0.085 0.000 0.748 95 L CB -0.368 41.593 42.059 -0.162 0.000 0.891 95 L HN 0.233 nan 8.230 nan 0.000 0.431 96 I N -0.462 120.054 120.570 -0.089 0.000 2.179 96 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 96 I C 2.463 178.546 176.117 -0.056 0.000 1.088 96 I CA 1.565 62.820 61.300 -0.075 0.000 1.357 96 I CB -0.478 37.484 38.000 -0.063 0.000 1.051 96 I HN 0.354 nan 8.210 nan 0.000 0.409 97 E N 0.462 120.634 120.200 -0.048 0.000 2.118 97 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 97 E C 2.300 178.866 176.600 -0.056 0.000 0.992 97 E CA 1.345 57.718 56.400 -0.043 0.000 0.804 97 E CB -0.091 29.589 29.700 -0.034 0.000 0.741 97 E HN 0.486 nan 8.360 nan 0.000 0.458 98 M N 0.240 119.802 119.600 -0.063 0.000 2.099 98 M HA -0.148 4.331 4.480 -0.001 0.000 0.262 98 M C 2.616 178.843 176.300 -0.122 0.000 1.067 98 M CA 1.278 56.527 55.300 -0.085 0.000 1.124 98 M CB -0.196 32.362 32.600 -0.070 0.000 1.353 98 M HN 0.137 nan 8.290 nan 0.000 0.410 99 V N -1.884 117.977 119.914 -0.089 0.000 2.453 99 V HA -0.081 4.039 4.120 -0.001 0.000 0.247 99 V C 0.964 177.054 176.094 -0.007 0.000 1.048 99 V CA 0.892 63.162 62.300 -0.050 0.000 1.049 99 V CB -1.030 30.827 31.823 0.056 0.000 0.672 99 V HN 0.360 nan 8.190 nan 0.000 0.457 103 K N 0.992 121.199 120.400 -0.322 0.000 2.002 103 K HA 0.018 4.338 4.320 -0.001 0.000 0.209 103 K C 1.364 177.578 176.600 -0.643 0.000 1.048 103 K CA 2.193 58.130 56.287 -0.584 0.000 0.930 103 K CB -0.383 31.533 32.500 -0.974 0.000 0.714 103 K HN 0.182 nan 8.250 nan 0.000 0.438 104 F N 1.270 121.107 119.950 -0.188 0.000 2.789 104 F HA 0.224 4.750 4.527 -0.001 0.000 0.300 104 F C 0.221 175.967 175.800 -0.089 0.000 1.132 104 F CA 0.240 58.152 58.000 -0.147 0.000 1.404 104 F CB -0.070 38.825 39.000 -0.176 0.000 1.114 104 F HN 0.057 nan 8.300 nan 0.000 0.584 105 Q N 1.240 121.050 119.800 0.016 0.000 2.463 105 Q HA -0.239 4.100 4.340 -0.001 0.000 0.299 105 Q C -0.280 175.738 176.000 0.030 0.000 1.353 105 Q CA 1.042 56.849 55.803 0.008 0.000 0.828 105 Q CB -1.696 27.040 28.738 -0.004 0.000 1.157 105 Q HN 0.732 nan 8.270 nan 0.000 0.436 106 K N -2.378 118.046 120.400 0.040 0.000 2.579 106 K HA 0.717 5.036 4.320 -0.001 0.000 0.284 106 K C -0.544 176.063 176.600 0.012 0.000 0.990 106 K CA -1.188 55.113 56.287 0.025 0.000 0.880 106 K CB 1.506 34.022 32.500 0.027 0.000 1.488 106 K HN -0.119 nan 8.250 nan 0.000 0.425 110 T N -0.636 113.885 114.554 -0.054 0.000 3.034 110 T HA 0.299 4.649 4.350 -0.001 0.000 0.248 110 T C 0.194 174.885 174.700 -0.014 0.000 1.040 110 T CA 0.641 62.729 62.100 -0.021 0.000 1.107 110 T CB 0.456 69.334 68.868 0.015 0.000 0.932 110 T HN 0.572 nan 8.240 nan 0.000 0.474 111 D N -0.031 120.338 120.400 -0.051 0.000 2.732 111 D HA 0.689 5.329 4.640 -0.001 0.000 0.229 111 D C -1.564 174.718 176.300 -0.030 0.000 1.152 111 D CA -0.522 53.481 54.000 0.005 0.000 0.854 111 D CB 2.763 43.668 40.800 0.175 0.000 1.590 111 D HN 0.079 nan 8.370 nan 0.000 0.468 112 V N 1.689 121.628 119.914 0.041 0.000 2.760 112 V HA 0.447 4.567 4.120 -0.001 0.000 0.309 112 V C -0.645 175.521 176.094 0.121 0.000 1.077 112 V CA -0.704 61.614 62.300 0.031 0.000 0.910 112 V CB 1.896 33.709 31.823 -0.016 0.000 1.008 112 V HN 0.494 nan 8.190 nan 0.000 0.424 113 I N 5.383 126.016 120.570 0.105 0.000 2.328 113 I HA 0.392 4.562 4.170 -0.001 0.000 0.287 113 I C -0.554 175.605 176.117 0.071 0.000 1.012 113 I CA -0.496 60.884 61.300 0.133 0.000 1.195 113 I CB 1.346 39.417 38.000 0.119 0.000 1.350 113 I HN 0.348 nan 8.210 nan 0.000 0.464 114 I N 6.179 126.784 120.570 0.058 0.000 2.337 114 I HA 0.057 4.226 4.170 -0.001 0.000 0.291 114 I C 1.656 177.794 176.117 0.035 0.000 1.046 114 I CA 0.105 61.411 61.300 0.009 0.000 1.324 114 I CB 0.947 38.931 38.000 -0.027 0.000 1.409 114 I HN 0.652 nan 8.210 nan 0.000 0.494 115 T N 2.830 117.416 114.554 0.054 0.000 2.985 115 T HA -0.009 4.340 4.350 -0.001 0.000 0.266 115 T C 0.610 175.417 174.700 0.178 0.000 1.076 115 T CA 0.886 63.052 62.100 0.109 0.000 1.135 115 T CB -0.044 68.897 68.868 0.121 0.000 0.890 115 T HN 0.738 nan 8.240 nan 0.000 0.480 116 H N -1.531 117.506 119.070 -0.055 0.000 3.003 116 H HA 0.588 5.143 4.556 -0.001 0.000 0.327 116 H C -0.961 174.305 175.328 -0.103 0.000 1.353 116 H CA -0.703 55.294 56.048 -0.086 0.000 1.142 116 H CB 1.156 30.856 29.762 -0.103 0.000 1.864 116 H HN 0.069 nan 8.280 nan 0.000 0.529 117 A N 1.892 124.622 122.820 -0.151 0.000 2.916 117 A HA 0.170 4.489 4.320 -0.001 0.000 0.254 117 A C -0.322 177.207 177.584 -0.091 0.000 1.544 117 A CA -0.026 51.921 52.037 -0.149 0.000 1.224 117 A CB -1.526 17.466 19.000 -0.013 0.000 1.012 117 A HN 0.633 nan 8.150 nan 0.000 0.636 118 H N -1.748 117.090 119.070 -0.386 0.000 2.670 118 H HA 0.471 5.026 4.556 -0.001 0.000 0.361 118 H C 1.447 176.600 175.328 -0.292 0.000 1.169 118 H CA -0.639 55.278 56.048 -0.218 0.000 1.198 118 H CB 1.958 31.639 29.762 -0.134 0.000 1.700 118 H HN 0.313 nan 8.280 nan 0.000 0.542 119 A N 1.380 124.225 122.820 0.041 0.000 1.915 119 A HA -0.277 4.042 4.320 -0.001 0.000 0.220 119 A C 1.786 179.268 177.584 -0.170 0.000 1.198 119 A CA 2.282 54.330 52.037 0.017 0.000 0.647 119 A CB -0.591 18.580 19.000 0.284 0.000 0.825 119 A HN 0.911 nan 8.150 nan 0.000 0.456 120 D N -1.318 118.874 120.400 -0.347 0.000 2.392 120 D HA -0.054 4.585 4.640 -0.001 0.000 0.228 120 D C 1.420 177.417 176.300 -0.505 0.000 1.003 120 D CA 1.215 54.720 54.000 -0.824 0.000 0.917 120 D CB -0.644 39.473 40.800 -1.138 0.000 0.890 120 D HN 0.430 nan 8.370 nan 0.000 0.532 121 C N -0.568 118.505 119.300 -0.378 0.000 2.683 121 C HA 0.388 4.848 4.460 -0.001 0.000 0.491 121 C C 2.030 176.860 174.990 -0.266 0.000 1.342 121 C CA -0.428 58.408 59.018 -0.302 0.000 2.476 121 C CB 0.137 27.655 27.740 -0.370 0.000 3.150 121 C HN 0.305 nan 8.230 nan 0.000 0.551 122 I N 1.165 121.520 120.570 -0.359 0.000 4.025 122 I HA 0.213 4.382 4.170 -0.001 0.000 0.336 122 I C 1.957 177.795 176.117 -0.464 0.000 1.390 122 I CA 0.481 61.549 61.300 -0.388 0.000 1.099 122 I CB -0.053 37.670 38.000 -0.461 0.000 1.049 122 I HN 0.348 nan 8.210 nan 0.000 0.394 123 G N 0.580 109.164 108.800 -0.361 0.000 2.479 123 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.220 123 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.220 123 G C 1.285 176.173 174.900 -0.020 0.000 1.115 123 G CA 0.774 45.783 45.100 -0.152 0.000 0.757 123 G HN 0.520 nan 8.290 nan 0.000 0.560 124 G N -0.081 108.686 108.800 -0.055 0.000 3.605 124 G HA2 0.283 4.242 3.960 -0.001 0.000 0.277 124 G HA3 0.283 4.242 3.960 -0.001 0.000 0.277 124 G C 1.115 176.000 174.900 -0.025 0.000 1.093 124 G CA -0.024 45.068 45.100 -0.013 0.000 0.821 124 G HN 0.277 nan 8.290 nan 0.000 0.532 125 I N 0.253 120.798 120.570 -0.042 0.000 2.423 125 I HA -0.067 4.102 4.170 -0.001 0.000 0.254 125 I C 2.383 178.500 176.117 -0.000 0.000 1.151 125 I CA 1.519 62.800 61.300 -0.032 0.000 1.421 125 I CB 0.123 38.102 38.000 -0.035 0.000 1.079 125 I HN 0.167 nan 8.210 nan 0.000 0.431 126 K N -0.551 119.865 120.400 0.026 0.000 2.057 126 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 126 K C 1.971 178.578 176.600 0.011 0.000 1.050 126 K CA 1.881 58.185 56.287 0.029 0.000 0.935 126 K CB -0.192 32.337 32.500 0.048 0.000 0.715 126 K HN 0.344 nan 8.250 nan 0.000 0.439 127 T N 1.734 116.292 114.554 0.007 0.000 2.821 127 T HA -0.074 4.275 4.350 -0.001 0.000 0.267 127 T C 1.693 176.384 174.700 -0.015 0.000 1.046 127 T CA 1.125 63.223 62.100 -0.003 0.000 1.139 127 T CB -0.085 68.779 68.868 -0.006 0.000 0.871 127 T HN 0.145 nan 8.240 nan 0.000 0.454 128 L N 0.512 121.721 121.223 -0.022 0.000 2.017 128 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 128 L C 2.597 179.450 176.870 -0.029 0.000 1.073 128 L CA 1.452 56.273 54.840 -0.033 0.000 0.745 128 L CB -0.580 41.452 42.059 -0.044 0.000 0.894 128 L HN 0.209 nan 8.230 nan 0.000 0.432 129 K N 0.269 120.657 120.400 -0.021 0.000 2.148 129 K HA -0.145 4.174 4.320 -0.001 0.000 0.204 129 K C 1.956 178.548 176.600 -0.012 0.000 1.050 129 K CA 1.179 57.456 56.287 -0.018 0.000 0.942 129 K CB -0.098 32.396 32.500 -0.009 0.000 0.724 129 K HN 0.380 nan 8.250 nan 0.000 0.446 130 E N 0.699 120.894 120.200 -0.008 0.000 2.150 130 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 130 E C 0.681 177.275 176.600 -0.009 0.000 0.985 130 E CA 0.789 57.186 56.400 -0.006 0.000 0.814 130 E CB 0.157 29.855 29.700 -0.002 0.000 0.752 130 E HN 0.235 nan 8.360 nan 0.000 0.466 134 I N 1.704 122.251 120.570 -0.038 0.000 2.336 134 I HA 0.296 4.465 4.170 -0.001 0.000 0.292 134 I C -0.060 176.008 176.117 -0.082 0.000 0.991 134 I CA -1.002 60.269 61.300 -0.049 0.000 1.227 134 I CB 1.530 39.501 38.000 -0.049 0.000 1.366 134 I HN -0.156 nan 8.210 nan 0.000 0.466 135 K N 6.150 126.483 120.400 -0.112 0.000 2.351 135 K HA 0.188 4.507 4.320 -0.001 0.000 0.287 135 K C -0.040 176.361 176.600 -0.331 0.000 1.068 135 K CA -0.058 56.080 56.287 -0.248 0.000 0.998 135 K CB 0.502 32.803 32.500 -0.331 0.000 0.968 135 K HN 0.630 nan 8.250 nan 0.000 0.464 136 A N 6.099 128.775 122.820 -0.240 0.000 2.923 136 A HA 0.133 4.452 4.320 -0.001 0.000 0.306 136 A C -0.176 177.325 177.584 -0.138 0.000 1.542 136 A CA -0.603 51.343 52.037 -0.150 0.000 1.225 136 A CB -0.335 18.615 19.000 -0.084 0.000 1.147 136 A HN 0.557 nan 8.150 nan 0.000 0.542 137 H N 1.511 120.599 119.070 0.031 0.000 2.790 137 H HA 0.391 4.946 4.556 -0.001 0.000 0.358 137 H C 0.673 176.016 175.328 0.025 0.000 1.103 137 H CA 1.353 57.426 56.048 0.042 0.000 1.426 137 H CB 1.057 30.869 29.762 0.083 0.000 1.424 137 H HN 0.832 nan 8.280 nan 0.000 0.599 138 S N 0.489 116.279 115.700 0.149 0.000 2.627 138 S HA 0.228 4.697 4.470 -0.001 0.000 0.268 138 S C -0.277 174.352 174.600 0.047 0.000 1.130 138 S CA -0.721 57.523 58.200 0.074 0.000 0.819 138 S CB 0.946 64.163 63.200 0.029 0.000 1.100 138 S HN 0.698 nan 8.310 nan 0.000 0.465 139 T N -0.795 113.765 114.554 0.009 0.000 2.816 139 T HA 0.702 5.051 4.350 -0.001 0.000 0.282 139 T C 1.676 176.353 174.700 -0.037 0.000 0.993 139 T CA -0.230 61.853 62.100 -0.028 0.000 0.994 139 T CB 0.653 69.468 68.868 -0.088 0.000 1.025 139 T HN 1.521 nan 8.240 nan 0.000 0.529 140 A N 0.716 123.504 122.820 -0.052 0.000 1.902 140 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 140 A C 2.149 179.698 177.584 -0.058 0.000 1.181 140 A CA 1.552 53.562 52.037 -0.046 0.000 0.623 140 A CB -1.045 17.926 19.000 -0.049 0.000 0.818 140 A HN 0.843 nan 8.150 nan 0.000 0.443 141 L N -0.249 120.916 121.223 -0.097 0.000 2.046 141 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 141 L C 2.372 179.201 176.870 -0.067 0.000 1.077 141 L CA 2.829 57.609 54.840 -0.100 0.000 0.747 141 L CB -1.120 40.836 42.059 -0.172 0.000 0.896 141 L HN 0.341 nan 8.230 nan 0.000 0.432 142 T N -0.120 114.395 114.554 -0.064 0.000 2.788 142 T HA -0.133 4.217 4.350 -0.001 0.000 0.268 142 T C 1.886 176.576 174.700 -0.017 0.000 1.044 142 T CA 1.258 63.337 62.100 -0.035 0.000 1.139 142 T CB -0.444 68.410 68.868 -0.024 0.000 0.867 142 T HN 0.555 nan 8.240 nan 0.000 0.454 143 A N 2.064 124.875 122.820 -0.015 0.000 1.898 143 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 143 A C 2.214 179.803 177.584 0.009 0.000 1.181 143 A CA 1.736 53.773 52.037 -0.001 0.000 0.620 143 A CB -0.490 18.508 19.000 -0.003 0.000 0.819 143 A HN 0.760 nan 8.150 nan 0.000 0.442 144 E N -0.147 120.052 120.200 -0.001 0.000 2.208 144 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 144 E C 1.766 178.379 176.600 0.020 0.000 0.988 144 E CA 0.881 57.284 56.400 0.006 0.000 0.828 144 E CB -0.398 29.298 29.700 -0.007 0.000 0.763 144 E HN 0.546 nan 8.360 nan 0.000 0.478 145 L N 0.716 121.950 121.223 0.019 0.000 2.217 145 L HA -0.010 4.329 4.340 -0.001 0.000 0.211 145 L C 2.628 179.548 176.870 0.084 0.000 1.107 145 L CA 0.772 55.636 54.840 0.040 0.000 0.783 145 L CB -0.257 41.816 42.059 0.022 0.000 0.919 145 L HN 0.283 nan 8.230 nan 0.000 0.442 146 A N -0.065 122.805 122.820 0.084 0.000 1.897 146 A HA -0.207 4.113 4.320 -0.001 0.000 0.215 146 A C 2.308 179.989 177.584 0.161 0.000 1.181 146 A CA 1.448 53.580 52.037 0.159 0.000 0.620 146 A CB -0.275 18.783 19.000 0.096 0.000 0.821 146 A HN 0.217 nan 8.150 nan 0.000 0.443 147 K N -0.232 120.221 120.400 0.088 0.000 2.211 147 K HA -0.109 4.210 4.320 -0.001 0.000 0.203 147 K C 2.058 178.683 176.600 0.042 0.000 1.050 147 K CA 1.487 57.809 56.287 0.059 0.000 0.945 147 K CB -0.060 32.461 32.500 0.036 0.000 0.732 147 K HN 0.495 nan 8.250 nan 0.000 0.451 148 K N 0.132 120.562 120.400 0.049 0.000 2.228 148 K HA -0.042 4.277 4.320 -0.001 0.000 0.202 148 K C 0.631 177.249 176.600 0.030 0.000 1.051 148 K CA 1.024 57.333 56.287 0.036 0.000 0.960 148 K CB 0.235 32.760 32.500 0.041 0.000 0.743 148 K HN 0.082 nan 8.250 nan 0.000 0.458 149 N N 0.541 119.272 118.700 0.053 0.000 2.270 149 N HA 0.105 4.845 4.740 -0.001 0.000 0.198 149 N C 0.157 175.554 175.510 -0.188 0.000 1.117 149 N CA 0.806 53.858 53.050 0.004 0.000 0.845 149 N CB 1.000 39.576 38.487 0.148 0.000 0.980 149 N HN 0.389 nan 8.380 nan 0.000 0.486 168 E N 1.364 121.683 120.200 0.198 0.000 2.392 168 E HA 0.069 4.418 4.350 -0.001 0.000 0.264 168 E C -0.503 176.147 176.600 0.084 0.000 1.024 168 E CA -0.286 56.174 56.400 0.100 0.000 0.903 168 E CB 0.806 30.548 29.700 0.070 0.000 0.963 168 E HN 0.445 nan 8.360 nan 0.000 0.432 169 E N 4.346 124.577 120.200 0.052 0.000 2.344 169 E HA 0.093 4.442 4.350 -0.001 0.000 0.270 169 E C -2.036 174.571 176.600 0.012 0.000 1.021 169 E CA -1.732 54.688 56.400 0.034 0.000 0.887 169 E CB 0.670 30.385 29.700 0.025 0.000 0.997 169 E HN 0.220 nan 8.360 nan 0.000 0.429 170 P HA 0.050 nan 4.420 nan 0.000 0.293 170 P C 0.786 178.079 177.300 -0.011 0.000 1.304 170 P CA -0.294 62.797 63.100 -0.015 0.000 0.767 170 P CB 0.884 32.573 31.700 -0.019 0.000 1.247 171 L N -0.901 120.310 121.223 -0.019 0.000 2.017 171 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 171 L C 1.748 178.627 176.870 0.014 0.000 1.073 171 L CA 1.879 56.715 54.840 -0.006 0.000 0.745 171 L CB -1.399 40.651 42.059 -0.014 0.000 0.894 171 L HN 0.755 nan 8.230 nan 0.000 0.432 172 G N 0.177 108.992 108.800 0.025 0.000 2.182 172 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.248 172 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.248 172 G C 0.448 175.364 174.900 0.027 0.000 1.042 172 G CA 0.544 45.654 45.100 0.017 0.000 0.775 172 G HN 0.602 nan 8.290 nan 0.000 0.501 173 D N -0.695 119.743 120.400 0.063 0.000 2.327 173 D HA 0.049 4.688 4.640 -0.001 0.000 0.205 173 D C 1.412 177.746 176.300 0.057 0.000 0.989 173 D CA -0.056 53.987 54.000 0.072 0.000 0.873 173 D CB 0.114 40.994 40.800 0.134 0.000 0.955 173 D HN 0.513 nan 8.370 nan 0.000 0.515 174 L N 1.207 122.466 121.223 0.059 0.000 2.417 174 L HA 0.163 4.502 4.340 -0.001 0.000 0.268 174 L C 0.805 177.683 176.870 0.013 0.000 1.158 174 L CA -0.327 54.536 54.840 0.038 0.000 0.819 174 L CB 0.810 42.900 42.059 0.052 0.000 1.112 174 L HN -0.100 nan 8.230 nan 0.000 0.458 175 Q N 0.563 120.374 119.800 0.018 0.000 2.427 175 Q HA 0.303 4.642 4.340 -0.001 0.000 0.232 175 Q C 1.083 177.098 176.000 0.026 0.000 1.018 175 Q CA -0.599 55.208 55.803 0.007 0.000 0.965 175 Q CB 0.785 29.533 28.738 0.017 0.000 1.232 175 Q HN 0.593 nan 8.270 nan 0.000 0.510 176 T N -0.257 114.313 114.554 0.026 0.000 2.653 176 T HA -0.065 4.284 4.350 -0.001 0.000 0.268 176 T C 0.636 175.436 174.700 0.166 0.000 1.035 176 T CA 1.166 63.315 62.100 0.082 0.000 1.154 176 T CB 0.061 68.988 68.868 0.098 0.000 0.862 176 T HN 0.256 nan 8.240 nan 0.000 0.441 177 V N 1.110 121.125 119.914 0.167 0.000 2.531 177 V HA 0.483 4.602 4.120 -0.001 0.000 0.301 177 V C -0.555 175.617 176.094 0.130 0.000 1.034 177 V CA -0.724 61.707 62.300 0.219 0.000 0.865 177 V CB 2.143 34.088 31.823 0.204 0.000 0.995 177 V HN 0.136 nan 8.190 nan 0.000 0.424 178 T N 4.093 118.724 114.554 0.129 0.000 2.937 178 T HA 0.438 4.787 4.350 -0.001 0.000 0.297 178 T C -0.647 174.093 174.700 0.067 0.000 0.991 178 T CA -0.594 61.548 62.100 0.070 0.000 0.990 178 T CB 1.081 69.975 68.868 0.044 0.000 0.991 178 T HN 0.662 nan 8.240 nan 0.000 0.440 179 N N 2.366 121.086 118.700 0.033 0.000 2.400 179 N HA 0.710 5.449 4.740 -0.001 0.000 0.288 179 N C -1.182 174.293 175.510 -0.059 0.000 1.024 179 N CA -0.576 52.488 53.050 0.023 0.000 0.894 179 N CB 1.343 39.851 38.487 0.035 0.000 1.173 179 N HN 0.418 nan 8.380 nan 0.000 0.487 180 L N 1.313 122.475 121.223 -0.100 0.000 2.386 180 L HA 0.495 4.834 4.340 -0.001 0.000 0.271 180 L C -0.237 176.460 176.870 -0.289 0.000 0.993 180 L CA -0.759 53.903 54.840 -0.296 0.000 0.819 180 L CB 2.111 43.875 42.059 -0.491 0.000 1.294 180 L HN 0.375 nan 8.230 nan 0.000 0.414 181 K N 2.943 123.142 120.400 -0.335 0.000 2.473 181 K HA 0.411 4.731 4.320 -0.001 0.000 0.246 181 K C -1.206 175.253 176.600 -0.236 0.000 1.011 181 K CA -0.497 55.680 56.287 -0.183 0.000 0.984 181 K CB 0.478 32.920 32.500 -0.098 0.000 1.250 181 K HN 0.317 nan 8.250 nan 0.000 0.454 182 F N 3.885 123.831 119.950 -0.006 0.000 2.619 182 F HA 0.200 4.726 4.527 -0.001 0.000 0.350 182 F C 1.467 177.266 175.800 -0.001 0.000 1.259 182 F CA 0.772 58.770 58.000 -0.004 0.000 1.204 182 F CB 0.366 39.361 39.000 -0.007 0.000 1.556 182 F HN 0.962 nan 8.300 nan 0.000 0.650 183 G N 2.950 111.810 108.800 0.101 0.000 2.889 183 G HA2 -0.479 3.481 3.960 -0.001 0.000 0.308 183 G HA3 -0.479 3.481 3.960 -0.001 0.000 0.308 183 G C 1.150 176.082 174.900 0.053 0.000 1.248 183 G CA 0.728 45.870 45.100 0.070 0.000 0.982 183 G HN 0.603 nan 8.290 nan 0.000 0.571 184 N N 0.193 118.932 118.700 0.064 0.000 2.254 184 N HA 0.441 5.181 4.740 -0.001 0.000 0.190 184 N C 0.818 176.368 175.510 0.066 0.000 1.107 184 N CA 0.943 54.022 53.050 0.048 0.000 0.869 184 N CB 0.306 38.818 38.487 0.040 0.000 0.983 184 N HN 0.615 nan 8.380 nan 0.000 0.487 185 M N 1.329 120.994 119.600 0.108 0.000 2.088 185 M HA 0.309 4.789 4.480 -0.001 0.000 0.346 185 M C -1.004 175.381 176.300 0.143 0.000 1.111 185 M CA -0.292 55.092 55.300 0.140 0.000 1.017 185 M CB 0.914 33.606 32.600 0.153 0.000 1.568 185 M HN -0.121 nan 8.290 nan 0.000 0.445 186 K N 3.832 124.289 120.400 0.095 0.000 2.227 186 K HA 0.599 4.919 4.320 -0.001 0.000 0.280 186 K C -1.318 175.334 176.600 0.087 0.000 1.041 186 K CA -0.547 55.779 56.287 0.065 0.000 0.905 186 K CB 1.129 33.645 32.500 0.027 0.000 1.068 186 K HN 0.506 nan 8.250 nan 0.000 0.470 187 V N 2.844 122.824 119.914 0.109 0.000 2.531 187 V HA 0.255 4.374 4.120 -0.001 0.000 0.301 187 V C -0.606 175.568 176.094 0.134 0.000 1.034 187 V CA -0.828 61.553 62.300 0.136 0.000 0.865 187 V CB 1.714 33.681 31.823 0.241 0.000 0.995 187 V HN 0.786 nan 8.190 nan 0.000 0.424 188 E N 2.952 123.263 120.200 0.186 0.000 2.187 188 E HA 0.685 5.035 4.350 -0.001 0.000 0.268 188 E C -0.651 176.102 176.600 0.256 0.000 0.896 188 E CA -0.493 56.047 56.400 0.235 0.000 0.766 188 E CB 1.977 31.888 29.700 0.351 0.000 1.142 188 E HN 0.804 nan 8.360 nan 0.000 0.408 189 T N 1.464 116.155 114.554 0.229 0.000 2.823 189 T HA 0.587 4.936 4.350 -0.001 0.000 0.279 189 T C -0.868 174.031 174.700 0.332 0.000 0.998 189 T CA -0.747 61.496 62.100 0.238 0.000 0.994 189 T CB 0.803 69.765 68.868 0.157 0.000 0.960 189 T HN 0.358 nan 8.240 nan 0.000 0.448 190 F N 3.603 123.645 119.950 0.154 0.000 2.547 190 F HA 0.556 5.082 4.527 -0.001 0.000 0.316 190 F C -1.703 174.174 175.800 0.128 0.000 1.121 190 F CA -2.155 55.926 58.000 0.136 0.000 0.911 190 F CB 1.717 40.811 39.000 0.158 0.000 1.179 190 F HN 0.782 nan 8.300 nan 0.000 0.443 191 Y N 9.598 129.540 120.300 -0.595 0.000 2.454 191 Y HA 0.439 4.988 4.550 -0.001 0.000 0.345 191 Y C -1.837 173.428 175.900 -1.058 0.000 0.970 191 Y CA -2.845 54.905 58.100 -0.583 0.000 1.204 191 Y CB 0.946 39.211 38.460 -0.325 0.000 1.122 191 Y HN 0.469 nan 8.280 nan 0.000 0.514 192 P HA 0.192 nan 4.420 nan 0.000 0.227 192 P C 0.244 176.989 177.300 -0.925 0.000 1.161 192 P CA 1.492 63.961 63.100 -1.051 0.000 0.788 192 P CB 0.675 32.084 31.700 -0.484 0.000 0.822 193 G N -0.282 107.619 108.800 -1.498 0.000 2.343 193 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.465 193 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.465 193 G C -1.488 173.009 174.900 -0.673 0.000 1.282 193 G CA -0.997 43.455 45.100 -1.079 0.000 0.996 193 G HN 0.061 nan 8.290 nan 0.000 0.521 194 K N 0.027 120.224 120.400 -0.339 0.000 2.382 194 K HA 0.516 4.836 4.320 -0.001 0.000 0.275 194 K C 0.996 177.438 176.600 -0.264 0.000 1.009 194 K CA 0.771 56.860 56.287 -0.331 0.000 0.970 194 K CB 1.198 33.357 32.500 -0.570 0.000 0.934 194 K HN 1.114 nan 8.250 nan 0.000 0.479 195 G N 0.280 108.884 108.800 -0.327 0.000 3.507 195 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.162 195 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.162 195 G C 0.485 174.855 174.900 -0.883 0.000 1.230 195 G CA -0.142 44.584 45.100 -0.624 0.000 1.412 195 G HN 0.720 nan 8.290 nan 0.000 0.723 196 H N 1.287 119.498 119.070 -1.432 0.000 2.390 196 H HA 0.084 4.639 4.556 -0.001 0.000 0.298 196 H C 1.257 176.336 175.328 -0.414 0.000 1.106 196 H CA 2.754 58.144 56.048 -1.098 0.000 1.297 196 H CB -0.116 29.168 29.762 -0.798 0.000 1.375 196 H HN 0.635 nan 8.280 nan 0.000 0.509 197 T N -3.427 110.845 114.554 -0.471 0.000 2.754 197 T HA 0.186 4.535 4.350 -0.001 0.000 0.296 197 T C 0.801 175.419 174.700 -0.137 0.000 1.205 197 T CA -0.321 61.627 62.100 -0.253 0.000 1.009 197 T CB 1.442 70.116 68.868 -0.323 0.000 1.368 197 T HN 0.438 nan 8.240 nan 0.000 0.509 198 E N 0.186 120.336 120.200 -0.083 0.000 2.371 198 E HA -0.018 4.332 4.350 -0.001 0.000 0.194 198 E C 0.791 177.339 176.600 -0.087 0.000 1.012 198 E CA 0.878 57.119 56.400 -0.266 0.000 0.860 198 E CB -0.098 29.394 29.700 -0.346 0.000 0.811 198 E HN 0.717 nan 8.360 nan 0.000 0.502 199 D N 1.449 121.813 120.400 -0.060 0.000 2.407 199 D HA -0.105 4.535 4.640 -0.001 0.000 0.208 199 D C -0.062 176.266 176.300 0.047 0.000 1.083 199 D CA -0.398 53.576 54.000 -0.044 0.000 0.844 199 D CB -0.787 39.969 40.800 -0.072 0.000 0.967 199 D HN 0.335 nan 8.370 nan 0.000 0.506 200 N N 1.704 120.401 118.700 -0.006 0.000 2.292 200 N HA 0.012 4.751 4.740 -0.001 0.000 0.258 200 N C 0.351 175.872 175.510 0.017 0.000 1.261 200 N CA -0.012 53.004 53.050 -0.057 0.000 0.845 200 N CB 0.503 38.846 38.487 -0.241 0.000 1.064 200 N HN 0.330 nan 8.380 nan 0.000 0.471 201 I N -1.451 119.137 120.570 0.030 0.000 2.785 201 I HA 0.622 4.791 4.170 -0.001 0.000 0.302 201 I C -0.209 175.937 176.117 0.049 0.000 1.069 201 I CA -1.417 59.912 61.300 0.048 0.000 1.045 201 I CB 1.931 39.989 38.000 0.096 0.000 1.236 201 I HN 0.410 nan 8.210 nan 0.000 0.429 202 V N 2.798 122.769 119.914 0.094 0.000 2.850 202 V HA 0.774 4.893 4.120 -0.001 0.000 0.315 202 V C -0.376 175.831 176.094 0.189 0.000 1.064 202 V CA -0.600 61.783 62.300 0.138 0.000 0.979 202 V CB 1.640 33.581 31.823 0.197 0.000 1.039 202 V HN 0.650 nan 8.190 nan 0.000 0.452 203 V N 3.402 123.410 119.914 0.156 0.000 2.555 203 V HA 0.519 4.639 4.120 -0.001 0.000 0.302 203 V C -0.757 175.450 176.094 0.189 0.000 1.038 203 V CA -0.389 62.009 62.300 0.163 0.000 0.887 203 V CB 1.754 33.635 31.823 0.096 0.000 0.991 203 V HN 1.073 nan 8.190 nan 0.000 0.434 204 W N 6.447 127.711 121.300 -0.061 0.000 2.839 204 W HA 0.704 5.363 4.660 -0.001 0.000 0.334 204 W C -2.021 174.449 176.519 -0.082 0.000 1.064 204 W CA -0.684 56.546 57.345 -0.191 0.000 1.236 204 W CB 1.684 30.851 29.460 -0.488 0.000 1.405 204 W HN 0.466 nan 8.180 nan 0.000 0.478 210 Q N -0.318 119.341 119.800 -0.235 0.000 2.378 210 Q HA 0.098 4.437 4.340 -0.001 0.000 0.205 210 Q C 0.014 175.691 176.000 -0.539 0.000 0.954 210 Q CA 0.936 56.529 55.803 -0.350 0.000 0.901 210 Q CB 0.041 28.529 28.738 -0.416 0.000 0.981 210 Q HN 0.469 nan 8.270 nan 0.000 0.483 216 I N 1.796 121.976 120.570 -0.649 0.000 2.354 216 I HA 0.353 4.522 4.170 -0.001 0.000 0.292 216 I C -0.735 175.265 176.117 -0.195 0.000 0.989 216 I CA -0.742 60.382 61.300 -0.293 0.000 1.188 216 I CB 1.537 39.394 38.000 -0.238 0.000 1.342 216 I HN 0.017 nan 8.210 nan 0.000 0.457 217 L N 8.362 129.629 121.223 0.073 0.000 2.305 217 L HA 0.457 4.797 4.340 -0.001 0.000 0.284 217 L C -0.667 176.250 176.870 0.079 0.000 1.013 217 L CA -0.342 54.611 54.840 0.187 0.000 0.819 217 L CB 1.633 43.851 42.059 0.265 0.000 1.227 217 L HN 0.289 nan 8.230 nan 0.000 0.417 218 V N 6.355 126.306 119.914 0.062 0.000 2.284 218 V HA 0.289 4.408 4.120 -0.001 0.000 0.260 218 V C 1.361 177.481 176.094 0.043 0.000 1.084 218 V CA 0.283 62.597 62.300 0.023 0.000 0.894 218 V CB 0.346 32.169 31.823 0.000 0.000 1.119 218 V HN 0.993 nan 8.190 nan 0.000 0.484 219 G N 2.950 111.776 108.800 0.042 0.000 2.534 219 G HA2 0.315 4.275 3.960 -0.001 0.000 0.217 219 G HA3 0.315 4.275 3.960 -0.001 0.000 0.217 219 G C 0.988 175.887 174.900 -0.002 0.000 1.128 219 G CA 0.725 45.854 45.100 0.049 0.000 0.784 219 G HN 1.210 nan 8.290 nan 0.000 0.542 220 G N -0.983 107.792 108.800 -0.041 0.000 2.601 220 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.252 220 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.252 220 G C 0.929 175.734 174.900 -0.158 0.000 1.294 220 G CA 0.106 45.147 45.100 -0.099 0.000 0.912 220 G HN 0.628 nan 8.290 nan 0.000 0.574 221 C N -0.082 119.047 119.300 -0.284 0.000 2.511 221 C HA 0.195 4.654 4.460 -0.001 0.000 0.277 221 C C 2.725 177.551 174.990 -0.274 0.000 1.451 221 C CA 1.033 59.797 59.018 -0.424 0.000 1.735 221 C CB -1.553 25.627 27.740 -0.932 0.000 1.704 221 C HN 0.587 nan 8.230 nan 0.000 0.571 222 L N 0.447 121.587 121.223 -0.137 0.000 2.492 222 L HA 0.183 4.522 4.340 -0.001 0.000 0.223 222 L C 0.463 177.520 176.870 0.312 0.000 1.132 222 L CA 1.459 56.323 54.840 0.040 0.000 0.850 222 L CB 0.137 42.162 42.059 -0.056 0.000 0.966 222 L HN 0.127 nan 8.230 nan 0.000 0.454 223 V N 0.668 120.683 119.914 0.167 0.000 2.531 223 V HA 0.414 4.534 4.120 -0.001 0.000 0.301 223 V C -0.297 175.875 176.094 0.131 0.000 1.034 223 V CA -1.099 61.297 62.300 0.161 0.000 0.865 223 V CB 1.592 33.482 31.823 0.111 0.000 0.995 223 V HN -0.091 nan 8.190 nan 0.000 0.424 224 K N 2.168 122.651 120.400 0.140 0.000 2.098 224 K HA 0.531 4.851 4.320 -0.001 0.000 0.261 224 K C 0.506 177.216 176.600 0.184 0.000 0.987 224 K CA -0.283 56.094 56.287 0.151 0.000 0.916 224 K CB 1.747 34.316 32.500 0.114 0.000 1.039 224 K HN 0.854 nan 8.250 nan 0.000 0.455 225 S N -0.351 115.448 115.700 0.165 0.000 2.589 225 S HA -0.040 4.430 4.470 -0.001 0.000 0.265 225 S C 1.448 176.120 174.600 0.120 0.000 1.342 225 S CA 0.012 58.287 58.200 0.125 0.000 1.005 225 S CB 0.736 63.994 63.200 0.098 0.000 0.909 225 S HN 0.626 nan 8.310 nan 0.000 0.555 226 T N 1.046 115.597 114.554 -0.005 0.000 2.737 226 T HA -0.134 4.216 4.350 -0.001 0.000 0.269 226 T C 1.544 176.050 174.700 -0.323 0.000 1.040 226 T CA 2.045 64.017 62.100 -0.213 0.000 1.142 226 T CB -0.825 67.961 68.868 -0.135 0.000 0.861 226 T HN 0.653 nan 8.240 nan 0.000 0.456 227 S N 0.601 116.243 115.700 -0.096 0.000 2.556 227 S HA 0.554 5.024 4.470 -0.001 0.000 0.216 227 S C 0.625 175.261 174.600 0.061 0.000 0.970 227 S CA -0.014 58.161 58.200 -0.042 0.000 0.912 227 S CB 0.145 63.337 63.200 -0.013 0.000 0.790 227 S HN 0.684 nan 8.310 nan 0.000 0.504 228 A N 1.795 124.702 122.820 0.146 0.000 2.450 228 A HA 0.327 4.647 4.320 -0.001 0.000 0.255 228 A C 0.811 178.528 177.584 0.221 0.000 1.096 228 A CA -0.014 52.129 52.037 0.178 0.000 0.778 228 A CB 0.281 19.390 19.000 0.182 0.000 1.031 228 A HN 0.357 nan 8.150 nan 0.000 0.494 229 K N 0.857 121.328 120.400 0.119 0.000 2.374 229 K HA 0.117 4.436 4.320 -0.001 0.000 0.202 229 K C -0.409 176.210 176.600 0.031 0.000 1.040 229 K CA -0.078 56.256 56.287 0.079 0.000 1.085 229 K CB 0.559 33.096 32.500 0.062 0.000 0.873 229 K HN 0.771 nan 8.250 nan 0.000 0.539 230 D N 0.296 120.722 120.400 0.044 0.000 2.340 230 D HA 0.226 4.866 4.640 -0.001 0.000 0.240 230 D C 0.453 176.779 176.300 0.043 0.000 1.001 230 D CA -0.419 53.603 54.000 0.038 0.000 0.888 230 D CB 2.016 42.850 40.800 0.057 0.000 1.310 230 D HN -0.106 nan 8.370 nan 0.000 0.474 231 L N 1.680 122.930 121.223 0.045 0.000 2.567 231 L HA 0.243 4.582 4.340 -0.001 0.000 0.225 231 L C 1.431 178.461 176.870 0.266 0.000 1.119 231 L CA 0.534 55.425 54.840 0.086 0.000 0.871 231 L CB -0.292 41.758 42.059 -0.016 0.000 1.036 231 L HN 0.726 nan 8.230 nan 0.000 0.459 232 G N 0.634 109.560 108.800 0.210 0.000 2.568 232 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.222 232 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.222 232 G C -0.230 174.830 174.900 0.266 0.000 1.321 232 G CA -0.379 44.869 45.100 0.247 0.000 0.893 232 G HN 0.234 nan 8.290 nan 0.000 0.569 233 N N 0.531 119.411 118.700 0.301 0.000 2.452 233 N HA 0.224 4.963 4.740 -0.001 0.000 0.266 233 N C 1.400 177.064 175.510 0.256 0.000 1.209 233 N CA 0.738 53.933 53.050 0.242 0.000 0.929 233 N CB 1.068 39.681 38.487 0.212 0.000 1.063 233 N HN 1.421 nan 8.380 nan 0.000 0.472 234 V N 1.580 121.604 119.914 0.183 0.000 3.380 234 V HA 0.332 4.451 4.120 -0.001 0.000 0.307 234 V C 1.816 177.950 176.094 0.067 0.000 1.434 234 V CA 0.396 62.793 62.300 0.162 0.000 1.075 234 V CB -0.291 31.648 31.823 0.193 0.000 0.954 234 V HN 0.556 nan 8.190 nan 0.000 0.444 235 A N 1.130 123.985 122.820 0.058 0.000 1.908 235 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 235 A C 1.654 179.232 177.584 -0.011 0.000 1.181 235 A CA 2.252 54.302 52.037 0.022 0.000 0.627 235 A CB -0.469 18.553 19.000 0.037 0.000 0.818 235 A HN 0.593 nan 8.150 nan 0.000 0.445 236 D N -0.521 119.889 120.400 0.017 0.000 2.388 236 D HA 0.435 5.074 4.640 -0.001 0.000 0.221 236 D C 0.435 176.699 176.300 -0.061 0.000 1.133 236 D CA 0.619 54.620 54.000 0.001 0.000 0.831 236 D CB 0.167 41.034 40.800 0.112 0.000 0.962 236 D HN 0.434 nan 8.370 nan 0.000 0.502 237 A N 0.159 122.922 122.820 -0.095 0.000 2.256 237 A HA 0.530 4.849 4.320 -0.001 0.000 0.318 237 A C -0.976 176.512 177.584 -0.160 0.000 1.103 237 A CA -0.437 51.570 52.037 -0.049 0.000 0.860 237 A CB 0.659 19.700 19.000 0.067 0.000 1.182 237 A HN 0.075 nan 8.150 nan 0.000 0.501 238 Y N 1.259 121.565 120.300 0.009 0.000 2.658 238 Y HA 0.289 4.838 4.550 -0.001 0.000 0.362 238 Y C 1.153 177.160 175.900 0.179 0.000 1.017 238 Y CA -0.637 57.498 58.100 0.058 0.000 1.134 238 Y CB 0.630 39.093 38.460 0.004 0.000 1.144 238 Y HN 0.303 nan 8.280 nan 0.000 0.655 239 V N 0.556 120.648 119.914 0.296 0.000 2.370 239 V HA -0.380 3.739 4.120 -0.001 0.000 0.252 239 V C 2.147 178.392 176.094 0.253 0.000 1.068 239 V CA 2.557 65.062 62.300 0.342 0.000 1.061 239 V CB -0.280 31.655 31.823 0.187 0.000 0.656 239 V HN 0.662 nan 8.190 nan 0.000 0.455 240 N N 0.162 118.972 118.700 0.184 0.000 2.216 240 N HA -0.146 4.593 4.740 -0.001 0.000 0.183 240 N C 1.787 177.390 175.510 0.155 0.000 1.017 240 N CA 1.459 54.590 53.050 0.135 0.000 0.861 240 N CB -0.100 38.446 38.487 0.099 0.000 0.986 240 N HN 0.582 nan 8.380 nan 0.000 0.428 241 E N -1.251 119.066 120.200 0.195 0.000 2.371 241 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 241 E C 1.064 177.774 176.600 0.183 0.000 1.012 241 E CA -0.109 56.378 56.400 0.145 0.000 0.860 241 E CB -0.124 29.638 29.700 0.103 0.000 0.811 241 E HN 0.469 nan 8.360 nan 0.000 0.502 242 W N 2.089 123.410 121.300 0.035 0.000 2.317 242 W HA -0.227 4.433 4.660 -0.001 0.000 0.318 242 W C 2.129 178.644 176.519 -0.007 0.000 1.227 242 W CA 1.716 59.070 57.345 0.016 0.000 1.269 242 W CB -0.682 28.803 29.460 0.041 0.000 1.155 242 W HN -0.023 nan 8.180 nan 0.000 0.484 243 S N -0.144 115.703 115.700 0.246 0.000 2.374 243 S HA -0.216 4.254 4.470 -0.001 0.000 0.227 243 S C 1.756 176.413 174.600 0.095 0.000 1.037 243 S CA 2.311 60.572 58.200 0.101 0.000 1.024 243 S CB -0.809 62.406 63.200 0.025 0.000 0.861 243 S HN 0.283 nan 8.310 nan 0.000 0.456 244 T N 1.872 116.476 114.554 0.082 0.000 2.788 244 T HA -0.054 4.296 4.350 -0.001 0.000 0.268 244 T C 2.137 176.850 174.700 0.023 0.000 1.044 244 T CA 1.433 63.556 62.100 0.039 0.000 1.139 244 T CB -0.332 68.549 68.868 0.023 0.000 0.867 244 T HN 0.354 nan 8.240 nan 0.000 0.454 245 S N 1.023 116.740 115.700 0.028 0.000 2.368 245 S HA 0.069 4.538 4.470 -0.001 0.000 0.224 245 S C 2.003 176.620 174.600 0.028 0.000 1.029 245 S CA 0.759 58.935 58.200 -0.041 0.000 0.988 245 S CB -0.320 62.810 63.200 -0.117 0.000 0.838 245 S HN 0.432 nan 8.310 nan 0.000 0.462 246 I N 1.523 122.163 120.570 0.117 0.000 2.493 246 I HA -0.107 4.062 4.170 -0.001 0.000 0.254 246 I C 2.318 178.479 176.117 0.073 0.000 1.160 246 I CA 0.888 62.263 61.300 0.124 0.000 1.445 246 I CB -0.231 37.865 38.000 0.160 0.000 1.086 246 I HN 0.204 nan 8.210 nan 0.000 0.433 247 E N 0.791 121.020 120.200 0.049 0.000 2.150 247 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 247 E C 1.753 178.357 176.600 0.006 0.000 0.985 247 E CA 0.818 57.231 56.400 0.021 0.000 0.814 247 E CB -0.339 29.368 29.700 0.013 0.000 0.752 247 E HN 0.511 nan 8.360 nan 0.000 0.466 248 N N 0.574 119.287 118.700 0.021 0.000 2.142 248 N HA -0.103 4.637 4.740 -0.001 0.000 0.186 248 N C 2.045 177.579 175.510 0.040 0.000 1.023 248 N CA 0.739 53.814 53.050 0.042 0.000 0.852 248 N CB -0.268 38.266 38.487 0.078 0.000 0.998 248 N HN 0.009 nan 8.380 nan 0.000 0.424 249 V N 1.806 121.779 119.914 0.098 0.000 2.295 249 V HA -0.151 3.969 4.120 -0.001 0.000 0.246 249 V C 2.396 178.453 176.094 -0.062 0.000 1.049 249 V CA 1.136 63.485 62.300 0.080 0.000 1.024 249 V CB -0.530 31.413 31.823 0.201 0.000 0.648 249 V HN 0.217 nan 8.190 nan 0.000 0.447 250 L N -0.534 120.680 121.223 -0.014 0.000 2.131 250 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 250 L C 2.515 179.323 176.870 -0.103 0.000 1.092 250 L CA 1.610 56.432 54.840 -0.031 0.000 0.759 250 L CB -0.544 41.516 42.059 0.001 0.000 0.903 250 L HN 0.301 nan 8.230 nan 0.000 0.435 251 K N -0.567 119.752 120.400 -0.136 0.000 2.228 251 K HA -0.105 4.214 4.320 -0.001 0.000 0.202 251 K C 2.222 178.643 176.600 -0.299 0.000 1.051 251 K CA 0.602 56.789 56.287 -0.167 0.000 0.960 251 K CB 0.033 32.458 32.500 -0.125 0.000 0.743 251 K HN 0.174 nan 8.250 nan 0.000 0.458 252 R N 0.077 120.268 120.500 -0.515 0.000 2.100 252 R HA -0.010 4.330 4.340 -0.001 0.000 0.220 252 R C -0.182 175.518 176.300 -0.999 0.000 1.091 252 R CA 0.791 56.353 56.100 -0.896 0.000 0.986 252 R CB 0.352 29.755 30.300 -1.495 0.000 0.888 252 R HN 0.009 nan 8.270 nan 0.000 0.444 253 Y N 0.940 120.960 120.300 -0.468 0.000 2.402 253 Y HA 0.420 4.970 4.550 -0.001 0.000 0.332 253 Y C -0.369 175.368 175.900 -0.271 0.000 0.960 253 Y CA -0.894 56.864 58.100 -0.569 0.000 1.228 253 Y CB 1.041 38.887 38.460 -1.023 0.000 1.120 253 Y HN -0.198 nan 8.280 nan 0.000 0.491 254 R N 2.457 122.941 120.500 -0.026 0.000 2.428 254 R HA 0.333 4.673 4.340 -0.001 0.000 0.294 254 R C -0.307 176.063 176.300 0.116 0.000 1.000 254 R CA -0.766 55.350 56.100 0.028 0.000 0.960 254 R CB 0.741 31.044 30.300 0.006 0.000 1.076 254 R HN 0.727 nan 8.270 nan 0.000 0.475 255 N N 1.859 120.628 118.700 0.114 0.000 2.688 255 N HA -0.167 4.572 4.740 -0.001 0.000 0.261 255 N C -1.027 174.625 175.510 0.236 0.000 1.116 255 N CA 0.574 53.711 53.050 0.145 0.000 0.689 255 N CB -0.642 37.924 38.487 0.132 0.000 0.882 255 N HN 0.546 nan 8.380 nan 0.000 0.554 256 I N 1.123 121.825 120.570 0.220 0.000 2.325 256 I HA 0.105 4.274 4.170 -0.001 0.000 0.291 256 I C 1.651 177.870 176.117 0.170 0.000 1.019 256 I CA -0.549 60.925 61.300 0.290 0.000 1.302 256 I CB 0.879 39.026 38.000 0.245 0.000 1.401 256 I HN 0.166 nan 8.210 nan 0.000 0.485 257 N N 4.587 123.367 118.700 0.133 0.000 2.124 257 N HA 0.086 4.825 4.740 -0.001 0.000 0.189 257 N C 0.325 175.865 175.510 0.049 0.000 1.050 257 N CA 0.798 53.886 53.050 0.063 0.000 0.848 257 N CB 0.172 38.673 38.487 0.024 0.000 1.027 257 N HN 0.682 nan 8.380 nan 0.000 0.435 258 A N 0.260 123.101 122.820 0.034 0.000 2.413 258 A HA 0.687 5.006 4.320 -0.001 0.000 0.307 258 A C -1.029 176.581 177.584 0.044 0.000 1.087 258 A CA -0.455 51.594 52.037 0.021 0.000 0.750 258 A CB 1.880 20.867 19.000 -0.021 0.000 1.296 258 A HN -0.059 nan 8.150 nan 0.000 0.423 259 V N 1.626 121.565 119.914 0.042 0.000 2.525 259 V HA 0.389 4.509 4.120 -0.001 0.000 0.299 259 V C -0.646 175.464 176.094 0.026 0.000 1.034 259 V CA -0.538 61.795 62.300 0.055 0.000 0.863 259 V CB 1.650 33.520 31.823 0.078 0.000 0.999 259 V HN 0.668 nan 8.190 nan 0.000 0.423 260 V N 8.035 127.956 119.914 0.011 0.000 2.364 260 V HA 0.396 4.515 4.120 -0.001 0.000 0.272 260 V C -1.866 174.221 176.094 -0.011 0.000 1.036 260 V CA -1.460 60.833 62.300 -0.013 0.000 0.880 260 V CB 1.656 33.453 31.823 -0.043 0.000 0.991 260 V HN 0.712 nan 8.190 nan 0.000 0.460 261 P HA 0.214 nan 4.420 nan 0.000 0.278 261 P C 0.917 178.167 177.300 -0.082 0.000 1.258 261 P CA -0.211 62.884 63.100 -0.008 0.000 0.811 261 P CB 1.505 33.227 31.700 0.037 0.000 1.063 262 G N -0.013 108.694 108.800 -0.156 0.000 2.432 262 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.219 262 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.219 262 G C 0.404 174.968 174.900 -0.561 0.000 1.135 262 G CA 0.753 45.621 45.100 -0.385 0.000 0.767 262 G HN 0.622 nan 8.290 nan 0.000 0.550 263 H N -0.922 118.174 119.070 0.044 0.000 2.856 263 H HA 0.538 5.094 4.556 -0.001 0.000 0.355 263 H C 0.419 175.788 175.328 0.067 0.000 1.079 263 H CA -0.152 55.941 56.048 0.076 0.000 1.240 263 H CB 1.499 31.328 29.762 0.112 0.000 1.701 263 H HN 0.537 nan 8.280 nan 0.000 0.527 264 G N 2.094 110.993 108.800 0.165 0.000 2.423 264 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.684 264 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.684 264 G C -0.655 174.285 174.900 0.065 0.000 1.309 264 G CA -0.972 44.194 45.100 0.109 0.000 0.950 264 G HN 0.411 nan 8.290 nan 0.000 0.587 278 G N 2.057 110.864 108.800 0.011 0.000 3.195 278 G HA2 0.845 4.804 3.960 -0.001 0.000 0.217 278 G HA3 0.845 4.804 3.960 -0.001 0.000 0.217 278 G C -1.377 173.537 174.900 0.024 0.000 1.166 278 G CA 0.474 45.583 45.100 0.014 0.000 0.812 278 G HN 0.855 nan 8.290 nan 0.000 0.617 279 D N -1.582 118.839 120.400 0.034 0.000 2.898 279 D HA 0.259 4.898 4.640 -0.001 0.000 0.266 279 D C 1.183 177.522 176.300 0.065 0.000 1.173 279 D CA -0.648 53.381 54.000 0.049 0.000 1.078 279 D CB 0.709 41.533 40.800 0.040 0.000 1.326 279 D HN 0.417 nan 8.370 nan 0.000 0.622 280 K N -0.556 119.887 120.400 0.072 0.000 2.286 280 K HA -0.094 4.225 4.320 -0.001 0.000 0.203 280 K C 1.754 178.395 176.600 0.069 0.000 1.045 280 K CA 1.517 57.851 56.287 0.078 0.000 0.935 280 K CB -0.821 31.722 32.500 0.073 0.000 0.737 280 K HN 0.508 nan 8.250 nan 0.000 0.460 281 G N 1.039 109.874 108.800 0.059 0.000 2.470 281 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.220 281 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.220 281 G C 1.358 176.314 174.900 0.092 0.000 1.121 281 G CA 0.356 45.492 45.100 0.060 0.000 0.766 281 G HN 0.220 nan 8.290 nan 0.000 0.553 282 L N -0.330 120.949 121.223 0.094 0.000 2.141 282 L HA 0.051 4.390 4.340 -0.001 0.000 0.209 282 L C 2.787 179.737 176.870 0.133 0.000 1.094 282 L CA 0.405 55.323 54.840 0.131 0.000 0.763 282 L CB -0.360 41.761 42.059 0.104 0.000 0.908 282 L HN 0.209 nan 8.230 nan 0.000 0.437 283 L N -0.450 120.836 121.223 0.104 0.000 2.027 283 L HA -0.190 4.150 4.340 -0.001 0.000 0.206 283 L C 2.478 179.386 176.870 0.062 0.000 1.074 283 L CA 1.093 55.987 54.840 0.089 0.000 0.745 283 L CB -0.417 41.695 42.059 0.089 0.000 0.898 283 L HN 0.231 nan 8.230 nan 0.000 0.433 284 L N -1.011 120.253 121.223 0.068 0.000 2.141 284 L HA -0.219 4.120 4.340 -0.001 0.000 0.209 284 L C 2.658 179.564 176.870 0.060 0.000 1.094 284 L CA 0.969 55.839 54.840 0.051 0.000 0.763 284 L CB -0.733 41.358 42.059 0.053 0.000 0.908 284 L HN 0.336 nan 8.230 nan 0.000 0.437 285 H N 0.139 119.206 119.070 -0.004 0.000 2.395 285 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 285 H C 2.117 177.421 175.328 -0.040 0.000 1.070 285 H CA 1.916 57.955 56.048 -0.015 0.000 1.356 285 H CB -0.070 29.691 29.762 -0.002 0.000 1.401 285 H HN 0.066 nan 8.280 nan 0.000 0.524 286 T N 0.989 115.442 114.554 -0.168 0.000 2.867 286 T HA -0.058 4.291 4.350 -0.001 0.000 0.268 286 T C 2.216 176.734 174.700 -0.303 0.000 1.057 286 T CA 1.136 63.074 62.100 -0.271 0.000 1.136 286 T CB -0.174 68.637 68.868 -0.095 0.000 0.874 286 T HN 0.247 nan 8.240 nan 0.000 0.466 287 L N 0.877 121.994 121.223 -0.178 0.000 2.093 287 L HA -0.089 4.250 4.340 -0.001 0.000 0.208 287 L C 2.413 179.187 176.870 -0.160 0.000 1.085 287 L CA 1.085 55.834 54.840 -0.151 0.000 0.755 287 L CB -0.495 41.525 42.059 -0.065 0.000 0.904 287 L HN 0.178 nan 8.230 nan 0.000 0.435 288 D N 0.188 120.498 120.400 -0.149 0.000 2.144 288 D HA -0.142 4.497 4.640 -0.001 0.000 0.200 288 D C 2.386 178.581 176.300 -0.175 0.000 0.978 288 D CA 1.088 55.015 54.000 -0.121 0.000 0.833 288 D CB -0.102 40.661 40.800 -0.061 0.000 0.961 288 D HN 0.295 nan 8.370 nan 0.000 0.470 289 L N 0.297 121.348 121.223 -0.287 0.000 2.131 289 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 289 L C 2.402 179.112 176.870 -0.266 0.000 1.092 289 L CA 0.598 55.264 54.840 -0.289 0.000 0.759 289 L CB -0.227 41.599 42.059 -0.389 0.000 0.903 289 L HN 0.021 nan 8.230 nan 0.000 0.435 290 L N -0.944 120.093 121.223 -0.310 0.000 2.341 290 L HA -0.037 4.302 4.340 -0.001 0.000 0.214 290 L C 1.410 178.185 176.870 -0.159 0.000 1.115 290 L CA 0.259 54.925 54.840 -0.290 0.000 0.820 290 L CB -0.247 41.585 42.059 -0.379 0.000 0.944 290 L HN 0.146 nan 8.230 nan 0.000 0.452 291 K N 0.000 120.324 120.400 -0.127 0.000 2.780 291 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 291 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 291 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543