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 3fcz_1_A DATA FIRST_RESID 32 DATA SEQUENCE KTVIKNETGT ISISXQLNKN VWVHTELGSF XXXXAVPSSG LVLNTSKGLV DATA SEQUENCE LVDSSWDDKL TKELIEMVEX KKFQKRXVTD AIITHAHADR IGGIKTLKER DATA SEQUENCE XGIKAHSTAL TAELAKKNGX XXXXXXXXXX XXXXXYEEPL GDLQTVTNLK DATA SEQUENCE FGNMKVETFY PGKGHTEDNI VVWLXXXPQY XXXNILVGGC LVKSTSAKDL DATA SEQUENCE GNVADAYVNE WSTSIENVSK RYRNINAVVP SHGEXXXXXX 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 0.000 176.567 176.600 -0.055 0.000 0.988 32 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 32 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 33 T N -1.304 113.205 114.554 -0.074 0.000 2.916 33 T HA 0.755 5.105 4.350 -0.001 0.000 0.298 33 T C -0.928 173.791 174.700 0.031 0.000 1.031 33 T CA -0.905 61.189 62.100 -0.009 0.000 0.993 33 T CB 1.563 70.450 68.868 0.031 0.000 1.045 33 T HN 0.446 nan 8.240 nan 0.000 0.454 34 V N 3.787 123.743 119.914 0.070 0.000 2.540 34 V HA 0.754 4.874 4.120 -0.001 0.000 0.302 34 V C -0.410 175.754 176.094 0.117 0.000 1.035 34 V CA -0.930 61.431 62.300 0.103 0.000 0.873 34 V CB 1.576 33.438 31.823 0.065 0.000 0.992 34 V HN 1.068 nan 8.190 nan 0.000 0.428 35 I N 5.092 125.751 120.570 0.148 0.000 2.610 35 I HA 0.657 4.827 4.170 -0.001 0.000 0.289 35 I C -1.287 174.875 176.117 0.074 0.000 1.163 35 I CA -0.455 60.903 61.300 0.097 0.000 1.044 35 I CB 1.886 39.937 38.000 0.086 0.000 1.251 35 I HN 0.731 nan 8.210 nan 0.000 0.424 36 K N 4.803 125.230 120.400 0.045 0.000 2.352 36 K HA 0.483 4.802 4.320 -0.001 0.000 0.240 36 K C -0.928 175.679 176.600 0.011 0.000 1.017 36 K CA -0.657 55.653 56.287 0.037 0.000 0.851 36 K CB 1.275 33.802 32.500 0.046 0.000 1.261 36 K HN 0.715 nan 8.250 nan 0.000 0.451 37 N N -0.043 118.663 118.700 0.009 0.000 2.317 37 N HA -0.050 4.690 4.740 -0.001 0.000 0.245 37 N C -0.103 175.406 175.510 -0.001 0.000 1.294 37 N CA -0.158 52.889 53.050 -0.005 0.000 0.924 37 N CB 0.176 38.660 38.487 -0.004 0.000 1.186 37 N HN 0.691 nan 8.380 nan 0.000 0.495 38 E N -1.731 118.464 120.200 -0.008 0.000 2.351 38 E HA 0.180 4.530 4.350 -0.001 0.000 0.236 38 E C -0.555 176.043 176.600 -0.003 0.000 1.341 38 E CA -0.070 56.326 56.400 -0.006 0.000 1.579 38 E CB -0.838 28.856 29.700 -0.010 0.000 1.393 38 E HN 0.659 nan 8.360 nan 0.000 0.438 39 T N -2.521 112.035 114.554 0.002 0.000 3.010 39 T HA 0.283 4.633 4.350 -0.001 0.000 0.253 39 T C 1.248 175.953 174.700 0.007 0.000 0.939 39 T CA 0.055 62.157 62.100 0.003 0.000 0.910 39 T CB 0.858 69.728 68.868 0.004 0.000 1.226 39 T HN 0.231 nan 8.240 nan 0.000 0.508 40 G N 1.717 110.525 108.800 0.014 0.000 2.234 40 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.235 40 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.235 40 G C 1.274 176.192 174.900 0.030 0.000 0.997 40 G CA 1.327 46.439 45.100 0.020 0.000 0.623 40 G HN 0.671 nan 8.290 nan 0.000 0.514 41 T N -0.520 114.053 114.554 0.030 0.000 2.635 41 T HA 0.126 4.476 4.350 -0.001 0.000 0.267 41 T C 1.349 176.094 174.700 0.074 0.000 1.040 41 T CA 1.511 63.638 62.100 0.045 0.000 1.156 41 T CB 0.020 68.914 68.868 0.043 0.000 0.863 41 T HN 0.653 nan 8.240 nan 0.000 0.430 42 I N 0.681 121.294 120.570 0.070 0.000 2.441 42 I HA 0.549 4.719 4.170 -0.001 0.000 0.295 42 I C -0.307 175.862 176.117 0.086 0.000 0.994 42 I CA -0.771 60.584 61.300 0.092 0.000 1.144 42 I CB 2.114 40.160 38.000 0.077 0.000 1.314 42 I HN 0.200 nan 8.210 nan 0.000 0.445 43 S N 6.764 122.532 115.700 0.113 0.000 2.541 43 S HA 0.778 5.248 4.470 -0.001 0.000 0.280 43 S C -0.887 173.808 174.600 0.158 0.000 1.112 43 S CA -0.641 57.627 58.200 0.113 0.000 0.925 43 S CB 1.321 64.581 63.200 0.099 0.000 1.067 43 S HN 0.536 nan 8.310 nan 0.000 0.479 44 I N 0.694 121.377 120.570 0.187 0.000 2.689 44 I HA 0.887 5.056 4.170 -0.001 0.000 0.299 44 I C -0.500 175.853 176.117 0.392 0.000 1.059 44 I CA -0.537 60.943 61.300 0.301 0.000 1.055 44 I CB 1.957 40.137 38.000 0.300 0.000 1.243 44 I HN 0.570 nan 8.210 nan 0.000 0.425 48 L N 1.034 121.904 121.223 -0.587 0.000 2.730 48 L HA 0.468 4.807 4.340 -0.001 0.000 0.236 48 L C 0.135 176.831 176.870 -0.290 0.000 1.061 48 L CA -0.070 54.566 54.840 -0.339 0.000 0.898 48 L CB 0.488 42.390 42.059 -0.261 0.000 1.270 48 L HN 0.449 nan 8.230 nan 0.000 0.500 49 N N -0.603 117.888 118.700 -0.348 0.000 2.774 49 N HA 0.165 4.905 4.740 -0.001 0.000 0.264 49 N C -0.137 175.294 175.510 -0.131 0.000 1.415 49 N CA -0.563 52.364 53.050 -0.206 0.000 0.815 49 N CB 1.726 40.038 38.487 -0.292 0.000 1.514 49 N HN -0.299 nan 8.380 nan 0.000 0.523 50 K N 0.180 120.583 120.400 0.005 0.000 2.442 50 K HA 0.045 4.364 4.320 -0.001 0.000 0.199 50 K C 0.291 176.970 176.600 0.132 0.000 1.044 50 K CA 1.637 57.981 56.287 0.096 0.000 0.941 50 K CB 0.036 32.600 32.500 0.107 0.000 0.759 50 K HN 0.338 nan 8.250 nan 0.000 0.472 51 N N -1.672 117.044 118.700 0.026 0.000 2.218 51 N HA 0.089 4.828 4.740 -0.001 0.000 0.224 51 N C -1.237 174.239 175.510 -0.055 0.000 1.248 51 N CA -0.004 53.043 53.050 -0.005 0.000 0.875 51 N CB 1.211 39.688 38.487 -0.017 0.000 1.165 51 N HN -0.165 nan 8.380 nan 0.000 0.485 52 V N 1.541 121.335 119.914 -0.199 0.000 2.417 52 V HA 0.464 4.584 4.120 -0.001 0.000 0.291 52 V C -1.070 174.933 176.094 -0.152 0.000 1.024 52 V CA -0.590 61.596 62.300 -0.190 0.000 0.861 52 V CB 1.486 33.069 31.823 -0.400 0.000 0.985 52 V HN 0.083 nan 8.190 nan 0.000 0.436 53 W N 2.653 123.887 121.300 -0.110 0.000 2.882 53 W HA 0.755 5.415 4.660 -0.000 0.000 0.345 53 W C -0.841 175.676 176.519 -0.004 0.000 1.125 53 W CA -0.741 56.592 57.345 -0.020 0.000 1.167 53 W CB 2.013 31.509 29.460 0.062 0.000 1.431 53 W HN 0.247 nan 8.180 nan 0.000 0.543 54 V N 2.052 122.112 119.914 0.243 0.000 2.407 54 V HA 0.278 4.398 4.120 -0.001 0.000 0.291 54 V C -0.392 175.805 176.094 0.172 0.000 1.018 54 V CA -0.996 61.374 62.300 0.118 0.000 0.842 54 V CB 0.603 32.430 31.823 0.007 0.000 0.996 54 V HN 0.600 nan 8.190 nan 0.000 0.426 55 H N 1.478 120.603 119.070 0.092 0.000 2.472 55 H HA 0.864 5.420 4.556 -0.001 0.000 0.335 55 H C -0.555 174.808 175.328 0.057 0.000 1.136 55 H CA -0.582 55.515 56.048 0.082 0.000 1.264 55 H CB 1.601 31.398 29.762 0.058 0.000 1.486 55 H HN 0.486 nan 8.280 nan 0.000 0.517 56 T N 2.990 117.621 114.554 0.128 0.000 3.071 56 T HA 0.354 4.703 4.350 -0.001 0.000 0.311 56 T C -0.967 173.839 174.700 0.177 0.000 1.042 56 T CA -0.908 61.245 62.100 0.088 0.000 1.028 56 T CB 1.535 70.445 68.868 0.071 0.000 1.068 56 T HN 0.753 nan 8.240 nan 0.000 0.451 57 E N 1.423 121.770 120.200 0.245 0.000 2.410 57 E HA 0.817 5.166 4.350 -0.001 0.000 0.269 57 E C -1.212 175.644 176.600 0.426 0.000 0.937 57 E CA -0.860 55.729 56.400 0.315 0.000 0.793 57 E CB 1.231 31.159 29.700 0.380 0.000 1.314 57 E HN 0.283 nan 8.360 nan 0.000 0.447 58 L N -0.011 121.362 121.223 0.251 0.000 2.333 58 L HA 0.798 5.138 4.340 -0.001 0.000 0.269 58 L C 0.352 176.970 176.870 -0.421 0.000 1.010 58 L CA -0.396 54.477 54.840 0.055 0.000 0.818 58 L CB 2.047 44.106 42.059 0.000 0.000 1.306 58 L HN 0.673 nan 8.230 nan 0.000 0.430 59 G N 0.562 108.890 108.800 -0.787 0.000 3.948 59 G HA2 0.495 4.455 3.960 -0.001 0.000 0.300 59 G HA3 0.495 4.455 3.960 -0.001 0.000 0.300 59 G C 0.055 174.557 174.900 -0.664 0.000 1.318 59 G CA 0.125 44.548 45.100 -1.129 0.000 0.768 59 G HN 0.884 nan 8.290 nan 0.000 0.504 60 S N 0.425 115.834 115.700 -0.484 0.000 3.545 60 S HA 0.353 4.822 4.470 -0.001 0.000 0.421 60 S C -0.093 174.139 174.600 -0.613 0.000 1.160 60 S CA 0.865 58.824 58.200 -0.402 0.000 1.002 60 S CB -0.223 nan 63.200 nan 0.000 0.703 60 S HN 0.516 nan 8.310 nan 0.000 0.505 67 V N 4.411 124.341 119.914 0.026 0.000 2.325 67 V HA 0.475 4.594 4.120 -0.001 0.000 0.280 67 V C -2.226 174.086 176.094 0.364 0.000 1.016 67 V CA -1.465 60.941 62.300 0.177 0.000 0.818 67 V CB 1.460 33.421 31.823 0.230 0.000 1.019 67 V HN 0.771 nan 8.190 nan 0.000 0.434 68 P HA 0.129 nan 4.420 nan 0.000 0.268 68 P C -0.379 177.226 177.300 0.508 0.000 1.204 68 P CA 0.345 63.670 63.100 0.374 0.000 0.768 68 P CB 1.295 33.130 31.700 0.225 0.000 0.842 69 S N 2.087 118.040 115.700 0.422 0.000 2.532 69 S HA 0.584 5.053 4.470 -0.001 0.000 0.299 69 S C -0.684 173.849 174.600 -0.112 0.000 1.105 69 S CA -0.409 57.812 58.200 0.036 0.000 1.018 69 S CB 0.674 63.694 63.200 -0.299 0.000 1.021 69 S HN 0.342 nan 8.310 nan 0.000 0.483 70 S N 2.309 117.844 115.700 -0.274 0.000 2.566 70 S HA 0.965 5.435 4.470 -0.001 0.000 0.298 70 S C 0.130 174.441 174.600 -0.482 0.000 1.083 70 S CA -0.515 57.483 58.200 -0.337 0.000 0.978 70 S CB 1.665 64.741 63.200 -0.207 0.000 1.073 70 S HN 1.154 nan 8.310 nan 0.000 0.491 71 G N 0.295 108.605 108.800 -0.817 0.000 2.782 71 G HA2 0.675 4.634 3.960 -0.001 0.000 0.304 71 G HA3 0.675 4.634 3.960 -0.001 0.000 0.304 71 G C -2.223 172.460 174.900 -0.362 0.000 1.315 71 G CA -0.484 44.267 45.100 -0.582 0.000 0.791 71 G HN 0.464 nan 8.290 nan 0.000 0.519 72 L N -0.408 120.833 121.223 0.032 0.000 2.333 72 L HA 0.744 5.083 4.340 -0.001 0.000 0.269 72 L C -0.251 176.748 176.870 0.215 0.000 1.010 72 L CA -0.915 53.996 54.840 0.118 0.000 0.818 72 L CB 2.205 44.275 42.059 0.019 0.000 1.306 72 L HN 0.292 nan 8.230 nan 0.000 0.430 73 V N 3.761 123.774 119.914 0.165 0.000 2.376 73 V HA 0.423 4.543 4.120 -0.001 0.000 0.287 73 V C -0.289 175.785 176.094 -0.034 0.000 1.015 73 V CA -0.630 61.696 62.300 0.044 0.000 0.834 73 V CB 1.375 33.227 31.823 0.048 0.000 1.001 73 V HN 0.439 nan 8.190 nan 0.000 0.428 74 L N 4.166 125.324 121.223 -0.108 0.000 2.265 74 L HA 0.497 4.837 4.340 -0.001 0.000 0.288 74 L C 0.216 176.962 176.870 -0.206 0.000 1.058 74 L CA -0.290 54.475 54.840 -0.126 0.000 0.809 74 L CB 1.008 43.011 42.059 -0.093 0.000 1.179 74 L HN 0.542 nan 8.230 nan 0.000 0.429 75 N N 2.874 121.436 118.700 -0.229 0.000 2.645 75 N HA 0.160 4.900 4.740 -0.001 0.000 0.233 75 N C -0.391 175.039 175.510 -0.134 0.000 1.058 75 N CA -0.258 52.598 53.050 -0.323 0.000 0.942 75 N CB 0.751 38.947 38.487 -0.485 0.000 1.210 75 N HN 0.689 nan 8.380 nan 0.000 0.512 76 T N -0.616 113.883 114.554 -0.091 0.000 2.952 76 T HA 0.293 4.642 4.350 -0.001 0.000 0.286 76 T C 1.459 176.162 174.700 0.005 0.000 1.024 76 T CA -0.339 61.760 62.100 -0.002 0.000 1.029 76 T CB 0.965 69.868 68.868 0.058 0.000 1.094 76 T HN 0.277 nan 8.240 nan 0.000 0.515 77 S N 0.749 116.469 115.700 0.032 0.000 2.419 77 S HA -0.103 4.366 4.470 -0.001 0.000 0.235 77 S C 1.239 175.857 174.600 0.030 0.000 1.019 77 S CA 0.725 58.944 58.200 0.031 0.000 0.982 77 S CB -0.566 62.656 63.200 0.037 0.000 0.789 77 S HN 0.790 nan 8.310 nan 0.000 0.490 78 K N 1.318 121.743 120.400 0.042 0.000 2.514 78 K HA 0.465 4.784 4.320 -0.001 0.000 0.207 78 K C 0.506 177.124 176.600 0.030 0.000 1.035 78 K CA 0.164 56.477 56.287 0.044 0.000 1.113 78 K CB 0.747 33.288 32.500 0.068 0.000 0.846 78 K HN 0.515 nan 8.250 nan 0.000 0.491 79 G N 0.527 109.327 108.800 -0.000 0.000 2.346 79 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.294 79 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.294 79 G C -1.878 172.967 174.900 -0.091 0.000 1.294 79 G CA -1.090 43.988 45.100 -0.037 0.000 0.962 79 G HN 0.011 nan 8.290 nan 0.000 0.508 80 L N 0.004 121.150 121.223 -0.127 0.000 2.329 80 L HA 0.724 5.064 4.340 -0.001 0.000 0.279 80 L C -0.135 176.602 176.870 -0.221 0.000 1.014 80 L CA -1.189 53.537 54.840 -0.189 0.000 0.814 80 L CB 1.925 43.875 42.059 -0.182 0.000 1.257 80 L HN 0.434 nan 8.230 nan 0.000 0.424 81 V N 4.269 124.029 119.914 -0.257 0.000 2.540 81 V HA 0.418 4.538 4.120 -0.001 0.000 0.302 81 V C -0.041 175.931 176.094 -0.203 0.000 1.035 81 V CA -0.550 61.562 62.300 -0.314 0.000 0.873 81 V CB 2.037 33.550 31.823 -0.516 0.000 0.992 81 V HN 0.515 nan 8.190 nan 0.000 0.428 82 L N 4.671 125.790 121.223 -0.173 0.000 2.275 82 L HA 0.514 4.854 4.340 -0.001 0.000 0.288 82 L C -0.397 176.441 176.870 -0.053 0.000 1.046 82 L CA -0.695 54.078 54.840 -0.111 0.000 0.805 82 L CB 1.765 43.736 42.059 -0.147 0.000 1.193 82 L HN 0.383 nan 8.230 nan 0.000 0.426 83 V N 3.262 123.187 119.914 0.020 0.000 2.334 83 V HA 0.229 4.349 4.120 -0.001 0.000 0.267 83 V C -0.537 175.598 176.094 0.068 0.000 1.040 83 V CA -0.411 61.908 62.300 0.033 0.000 0.866 83 V CB 0.471 32.311 31.823 0.027 0.000 1.019 83 V HN 0.805 nan 8.190 nan 0.000 0.468 84 D N 2.689 123.094 120.400 0.008 0.000 10.781 84 D HA -0.144 4.496 4.640 -0.001 0.000 0.338 84 D C 0.565 176.882 176.300 0.028 0.000 3.118 84 D CA 1.070 55.054 54.000 -0.028 0.000 2.702 84 D CB 0.048 40.799 40.800 -0.082 0.000 1.194 84 D HN 0.764 nan 8.370 nan 0.000 0.935 85 S N 0.664 116.332 115.700 -0.054 0.000 3.164 85 S HA 0.700 5.169 4.470 -0.001 0.000 0.198 85 S C 0.577 175.166 174.600 -0.018 0.000 1.108 85 S CA 0.647 58.815 58.200 -0.053 0.000 1.501 85 S CB 1.448 64.594 63.200 -0.090 0.000 0.788 85 S HN 0.700 nan 8.310 nan 0.000 0.552 86 S N -2.017 113.645 115.700 -0.063 0.000 2.688 86 S HA 0.421 4.891 4.470 -0.001 0.000 0.275 86 S C -0.274 174.301 174.600 -0.042 0.000 1.175 86 S CA -0.603 57.550 58.200 -0.078 0.000 0.818 86 S CB -0.188 63.067 63.200 0.091 0.000 1.157 86 S HN 0.642 nan 8.310 nan 0.000 0.482 87 W N 2.044 123.389 121.300 0.076 0.000 2.325 87 W HA -0.016 4.644 4.660 -0.000 0.000 0.299 87 W C 0.702 177.284 176.519 0.105 0.000 1.215 87 W CA 1.489 58.895 57.345 0.103 0.000 1.244 87 W CB -0.285 29.253 29.460 0.130 0.000 1.140 87 W HN 0.753 nan 8.180 nan 0.000 0.523 88 D N -3.315 117.270 120.400 0.308 0.000 2.615 88 D HA 0.040 4.680 4.640 -0.001 0.000 0.267 88 D C 0.307 176.690 176.300 0.138 0.000 1.236 88 D CA -0.633 53.494 54.000 0.212 0.000 0.839 88 D CB 0.322 41.243 40.800 0.202 0.000 1.380 88 D HN -0.258 nan 8.370 nan 0.000 0.433 89 D N -0.010 120.454 120.400 0.107 0.000 2.149 89 D HA -0.190 4.450 4.640 -0.001 0.000 0.198 89 D C 1.557 177.893 176.300 0.059 0.000 0.990 89 D CA 1.154 55.195 54.000 0.068 0.000 0.839 89 D CB 0.185 41.020 40.800 0.059 0.000 0.948 89 D HN 0.510 nan 8.370 nan 0.000 0.460 90 K N 0.843 121.285 120.400 0.070 0.000 2.034 90 K HA -0.170 4.150 4.320 -0.001 0.000 0.214 90 K C 2.305 178.940 176.600 0.058 0.000 1.051 90 K CA 1.058 57.379 56.287 0.056 0.000 0.931 90 K CB -0.198 32.335 32.500 0.056 0.000 0.715 90 K HN 0.108 nan 8.250 nan 0.000 0.446 91 L N 0.187 121.464 121.223 0.090 0.000 2.179 91 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 91 L C 2.423 179.333 176.870 0.066 0.000 1.096 91 L CA 1.101 56.002 54.840 0.100 0.000 0.779 91 L CB -0.353 41.816 42.059 0.183 0.000 0.922 91 L HN 0.306 nan 8.230 nan 0.000 0.443 92 T N -0.077 114.508 114.554 0.052 0.000 2.622 92 T HA -0.216 4.134 4.350 -0.001 0.000 0.266 92 T C 1.849 176.539 174.700 -0.016 0.000 1.047 92 T CA 1.434 63.535 62.100 0.003 0.000 1.159 92 T CB -0.121 68.745 68.868 -0.003 0.000 0.863 92 T HN 0.280 nan 8.240 nan 0.000 0.422 93 K N 0.927 121.325 120.400 -0.003 0.000 2.044 93 K HA -0.200 4.119 4.320 -0.001 0.000 0.210 93 K C 2.395 178.987 176.600 -0.013 0.000 1.049 93 K CA 1.676 57.956 56.287 -0.011 0.000 0.927 93 K CB -0.256 32.243 32.500 -0.001 0.000 0.713 93 K HN 0.421 nan 8.250 nan 0.000 0.443 94 E N 0.753 120.953 120.200 0.000 0.000 2.160 94 E HA -0.214 4.136 4.350 -0.001 0.000 0.195 94 E C 1.929 178.522 176.600 -0.011 0.000 0.991 94 E CA 0.823 57.223 56.400 -0.000 0.000 0.810 94 E CB 0.038 29.748 29.700 0.017 0.000 0.742 94 E HN 0.151 nan 8.360 nan 0.000 0.466 95 L N 0.612 121.824 121.223 -0.019 0.000 1.993 95 L HA -0.092 4.247 4.340 -0.001 0.000 0.206 95 L C 1.999 178.829 176.870 -0.066 0.000 1.074 95 L CA 1.487 56.300 54.840 -0.045 0.000 0.746 95 L CB -0.589 41.418 42.059 -0.086 0.000 0.896 95 L HN 0.165 nan 8.230 nan 0.000 0.435 96 I N 0.105 120.630 120.570 -0.076 0.000 2.074 96 I HA -0.430 3.740 4.170 -0.001 0.000 0.238 96 I C 2.487 178.574 176.117 -0.051 0.000 1.037 96 I CA 2.206 63.463 61.300 -0.071 0.000 1.301 96 I CB -0.737 37.224 38.000 -0.064 0.000 1.016 96 I HN 0.417 nan 8.210 nan 0.000 0.400 97 E N 0.318 120.493 120.200 -0.042 0.000 2.136 97 E HA -0.332 4.018 4.350 -0.001 0.000 0.202 97 E C 2.114 178.686 176.600 -0.048 0.000 1.019 97 E CA 2.052 58.429 56.400 -0.038 0.000 0.819 97 E CB -0.317 29.364 29.700 -0.031 0.000 0.739 97 E HN 0.563 nan 8.360 nan 0.000 0.458 98 M N 1.008 120.577 119.600 -0.051 0.000 2.077 98 M HA -0.158 4.321 4.480 -0.001 0.000 0.261 98 M C 2.443 178.684 176.300 -0.099 0.000 1.070 98 M CA 1.832 57.090 55.300 -0.069 0.000 1.125 98 M CB -0.008 32.559 32.600 -0.055 0.000 1.339 98 M HN 0.142 nan 8.290 nan 0.000 0.409 99 V N -1.901 117.975 119.914 -0.063 0.000 2.591 99 V HA 0.005 4.125 4.120 -0.001 0.000 0.249 99 V C 1.076 177.206 176.094 0.061 0.000 1.053 99 V CA 0.820 63.118 62.300 -0.002 0.000 1.068 99 V CB -1.135 30.740 31.823 0.086 0.000 0.689 99 V HN 0.506 nan 8.190 nan 0.000 0.462 103 K N 0.758 120.995 120.400 -0.272 0.000 2.074 103 K HA -0.057 4.263 4.320 -0.001 0.000 0.209 103 K C 1.213 177.447 176.600 -0.609 0.000 1.048 103 K CA 2.331 58.304 56.287 -0.523 0.000 0.926 103 K CB -0.222 31.782 32.500 -0.825 0.000 0.713 103 K HN 0.236 nan 8.250 nan 0.000 0.444 104 F N 0.405 120.259 119.950 -0.160 0.000 2.721 104 F HA 0.275 4.801 4.527 -0.001 0.000 0.301 104 F C 0.082 175.830 175.800 -0.086 0.000 1.096 104 F CA -0.178 57.739 58.000 -0.138 0.000 1.308 104 F CB 0.240 39.139 39.000 -0.168 0.000 1.086 104 F HN -0.051 nan 8.300 nan 0.000 0.587 105 Q N 1.914 121.742 119.800 0.048 0.000 2.452 105 Q HA -0.230 4.110 4.340 -0.001 0.000 0.318 105 Q C -0.331 175.693 176.000 0.040 0.000 1.386 105 Q CA 0.961 56.778 55.803 0.024 0.000 0.872 105 Q CB -1.469 27.274 28.738 0.008 0.000 1.151 105 Q HN 0.699 nan 8.270 nan 0.000 0.417 106 K N -1.611 118.816 120.400 0.044 0.000 2.625 106 K HA 0.573 4.893 4.320 -0.001 0.000 0.284 106 K C -0.489 176.113 176.600 0.002 0.000 0.984 106 K CA -1.107 55.192 56.287 0.020 0.000 0.865 106 K CB 1.423 33.933 32.500 0.017 0.000 1.468 106 K HN -0.110 nan 8.250 nan 0.000 0.407 110 T N -0.547 113.945 114.554 -0.103 0.000 3.010 110 T HA 0.242 4.592 4.350 -0.001 0.000 0.252 110 T C 0.280 174.919 174.700 -0.101 0.000 1.047 110 T CA 0.938 62.992 62.100 -0.077 0.000 1.140 110 T CB 0.396 69.239 68.868 -0.043 0.000 0.885 110 T HN 0.579 nan 8.240 nan 0.000 0.464 111 D N 0.223 120.517 120.400 -0.178 0.000 2.523 111 D HA 0.778 5.417 4.640 -0.001 0.000 0.236 111 D C -1.192 174.989 176.300 -0.199 0.000 1.094 111 D CA -0.531 53.357 54.000 -0.187 0.000 0.942 111 D CB 2.004 42.679 40.800 -0.209 0.000 1.447 111 D HN 0.518 nan 8.370 nan 0.000 0.479 112 A N 0.511 123.243 122.820 -0.148 0.000 2.539 112 A HA 0.797 5.116 4.320 -0.001 0.000 0.296 112 A C -1.401 176.178 177.584 -0.008 0.000 1.073 112 A CA -0.590 51.386 52.037 -0.103 0.000 0.700 112 A CB 1.025 19.956 19.000 -0.114 0.000 1.296 112 A HN 0.522 nan 8.150 nan 0.000 0.405 113 I N 2.301 122.881 120.570 0.016 0.000 2.436 113 I HA 0.355 4.525 4.170 -0.001 0.000 0.289 113 I C -0.991 175.133 176.117 0.012 0.000 1.010 113 I CA -0.587 60.757 61.300 0.074 0.000 1.098 113 I CB 1.754 39.819 38.000 0.109 0.000 1.266 113 I HN 0.382 nan 8.210 nan 0.000 0.434 114 I N 5.530 126.101 120.570 0.002 0.000 2.328 114 I HA 0.145 4.314 4.170 -0.001 0.000 0.287 114 I C 1.458 177.551 176.117 -0.041 0.000 1.012 114 I CA -0.326 60.941 61.300 -0.056 0.000 1.195 114 I CB 0.959 38.905 38.000 -0.089 0.000 1.350 114 I HN 0.668 nan 8.210 nan 0.000 0.464 115 T N 2.334 116.857 114.554 -0.053 0.000 2.904 115 T HA -0.010 4.339 4.350 -0.001 0.000 0.267 115 T C 0.644 175.385 174.700 0.067 0.000 1.059 115 T CA 1.062 63.171 62.100 0.014 0.000 1.137 115 T CB -0.078 68.815 68.868 0.042 0.000 0.879 115 T HN 0.746 nan 8.240 nan 0.000 0.467 116 H N -1.978 117.045 119.070 -0.078 0.000 2.967 116 H HA 0.573 5.128 4.556 -0.001 0.000 0.318 116 H C -0.931 174.312 175.328 -0.141 0.000 1.375 116 H CA -0.526 55.456 56.048 -0.111 0.000 1.132 116 H CB 1.189 30.889 29.762 -0.104 0.000 1.848 116 H HN 0.067 nan 8.280 nan 0.000 0.524 117 A N 1.712 124.493 122.820 -0.066 0.000 2.648 117 A HA 0.179 4.499 4.320 -0.001 0.000 0.269 117 A C -0.258 177.289 177.584 -0.062 0.000 1.392 117 A CA -0.168 51.799 52.037 -0.117 0.000 1.019 117 A CB -1.437 17.544 19.000 -0.033 0.000 1.009 117 A HN 0.639 nan 8.150 nan 0.000 0.565 118 H N -2.197 116.835 119.070 -0.063 0.000 2.544 118 H HA 0.497 5.053 4.556 -0.001 0.000 0.342 118 H C 1.558 176.784 175.328 -0.170 0.000 1.185 118 H CA -0.449 55.614 56.048 0.025 0.000 1.264 118 H CB 1.645 31.559 29.762 0.253 0.000 1.607 118 H HN 0.276 nan 8.280 nan 0.000 0.550 119 A N 0.848 123.765 122.820 0.162 0.000 1.908 119 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 119 A C 1.787 179.301 177.584 -0.117 0.000 1.181 119 A CA 1.942 54.032 52.037 0.089 0.000 0.627 119 A CB -0.530 18.674 19.000 0.340 0.000 0.818 119 A HN 0.920 nan 8.150 nan 0.000 0.445 120 D N -1.234 119.019 120.400 -0.246 0.000 2.350 120 D HA -0.146 4.494 4.640 -0.001 0.000 0.216 120 D C 1.588 177.589 176.300 -0.498 0.000 0.968 120 D CA 0.707 54.301 54.000 -0.675 0.000 0.894 120 D CB -0.257 40.077 40.800 -0.776 0.000 0.909 120 D HN 0.362 nan 8.370 nan 0.000 0.520 121 R N -0.105 120.160 120.500 -0.391 0.000 2.191 121 R HA 0.333 4.672 4.340 -0.001 0.000 0.196 121 R C 1.881 177.994 176.300 -0.311 0.000 0.991 121 R CA -0.026 55.843 56.100 -0.384 0.000 1.075 121 R CB 0.345 30.305 30.300 -0.565 0.000 1.040 121 R HN 0.246 nan 8.270 nan 0.000 0.526 122 I N 0.247 120.601 120.570 -0.360 0.000 4.147 122 I HA 0.171 4.341 4.170 -0.001 0.000 0.329 122 I C 1.161 177.045 176.117 -0.389 0.000 1.424 122 I CA 0.055 61.125 61.300 -0.383 0.000 1.127 122 I CB 0.515 38.214 38.000 -0.502 0.000 1.128 122 I HN 0.110 nan 8.210 nan 0.000 0.417 123 G N 0.551 109.191 108.800 -0.267 0.000 2.501 123 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.220 123 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.220 123 G C 1.273 176.190 174.900 0.028 0.000 1.114 123 G CA 0.803 45.868 45.100 -0.058 0.000 0.757 123 G HN 0.515 nan 8.290 nan 0.000 0.559 124 G N -0.036 108.746 108.800 -0.030 0.000 3.502 124 G HA2 0.254 4.214 3.960 -0.001 0.000 0.267 124 G HA3 0.254 4.214 3.960 -0.001 0.000 0.267 124 G C 1.172 176.060 174.900 -0.019 0.000 1.090 124 G CA 0.015 45.114 45.100 -0.002 0.000 0.795 124 G HN 0.269 nan 8.290 nan 0.000 0.535 125 I N 0.709 121.259 120.570 -0.033 0.000 2.335 125 I HA -0.077 4.092 4.170 -0.001 0.000 0.251 125 I C 2.415 178.532 176.117 0.001 0.000 1.129 125 I CA 1.493 62.774 61.300 -0.032 0.000 1.402 125 I CB 0.082 38.059 38.000 -0.038 0.000 1.069 125 I HN 0.176 nan 8.210 nan 0.000 0.424 126 K N -0.563 119.858 120.400 0.036 0.000 2.097 126 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 126 K C 1.924 178.532 176.600 0.013 0.000 1.049 126 K CA 1.864 58.172 56.287 0.034 0.000 0.933 126 K CB -0.193 32.340 32.500 0.054 0.000 0.717 126 K HN 0.359 nan 8.250 nan 0.000 0.442 127 T N 2.182 116.741 114.554 0.008 0.000 2.701 127 T HA -0.081 4.269 4.350 -0.001 0.000 0.263 127 T C 1.832 176.518 174.700 -0.022 0.000 1.040 127 T CA 1.332 63.428 62.100 -0.005 0.000 1.147 127 T CB -0.166 68.699 68.868 -0.005 0.000 0.865 127 T HN 0.155 nan 8.240 nan 0.000 0.426 128 L N 0.698 121.900 121.223 -0.035 0.000 1.997 128 L HA -0.209 4.131 4.340 -0.001 0.000 0.216 128 L C 2.598 179.440 176.870 -0.047 0.000 1.074 128 L CA 1.724 56.532 54.840 -0.053 0.000 0.763 128 L CB -0.666 41.350 42.059 -0.071 0.000 0.890 128 L HN 0.281 nan 8.230 nan 0.000 0.434 129 K N -0.131 120.248 120.400 -0.036 0.000 2.155 129 K HA -0.132 4.188 4.320 -0.001 0.000 0.203 129 K C 1.953 178.540 176.600 -0.021 0.000 1.052 129 K CA 0.953 57.222 56.287 -0.030 0.000 0.948 129 K CB -0.086 32.402 32.500 -0.021 0.000 0.728 129 K HN 0.377 nan 8.250 nan 0.000 0.448 130 E N 0.943 121.134 120.200 -0.015 0.000 2.038 130 E HA -0.135 4.215 4.350 -0.001 0.000 0.195 130 E C 0.817 177.407 176.600 -0.016 0.000 1.000 130 E CA 1.106 57.499 56.400 -0.012 0.000 0.803 130 E CB 0.126 29.822 29.700 -0.007 0.000 0.750 130 E HN 0.228 nan 8.360 nan 0.000 0.448 134 I N 1.639 122.174 120.570 -0.059 0.000 2.396 134 I HA 0.303 4.473 4.170 -0.001 0.000 0.292 134 I C 0.087 176.134 176.117 -0.117 0.000 0.999 134 I CA -0.863 60.387 61.300 -0.083 0.000 1.310 134 I CB 1.433 39.378 38.000 -0.091 0.000 1.404 134 I HN -0.129 nan 8.210 nan 0.000 0.496 135 K N 5.603 125.911 120.400 -0.153 0.000 2.349 135 K HA 0.392 4.712 4.320 -0.001 0.000 0.289 135 K C -0.306 176.038 176.600 -0.426 0.000 1.064 135 K CA -0.185 55.934 56.287 -0.281 0.000 0.947 135 K CB 0.916 33.239 32.500 -0.296 0.000 1.007 135 K HN 0.672 nan 8.250 nan 0.000 0.478 136 A N 5.703 128.313 122.820 -0.350 0.000 2.341 136 A HA 0.247 4.566 4.320 -0.001 0.000 0.326 136 A C -0.428 176.995 177.584 -0.269 0.000 1.402 136 A CA -0.766 51.108 52.037 -0.272 0.000 0.957 136 A CB 0.032 18.946 19.000 -0.144 0.000 1.151 136 A HN 0.617 nan 8.150 nan 0.000 0.533 137 H N 1.445 120.517 119.070 0.004 0.000 2.505 137 H HA 0.660 5.215 4.556 -0.000 0.000 0.351 137 H C 0.474 175.805 175.328 0.006 0.000 1.151 137 H CA 0.688 56.751 56.048 0.024 0.000 1.339 137 H CB 1.635 31.439 29.762 0.070 0.000 1.483 137 H HN 0.853 nan 8.280 nan 0.000 0.558 138 S N 0.203 115.981 115.700 0.130 0.000 2.636 138 S HA 0.227 4.697 4.470 -0.001 0.000 0.266 138 S C -0.292 174.324 174.600 0.026 0.000 1.147 138 S CA -0.736 57.494 58.200 0.050 0.000 0.815 138 S CB 0.915 64.116 63.200 0.002 0.000 1.119 138 S HN 0.726 nan 8.310 nan 0.000 0.470 139 T N -0.899 113.640 114.554 -0.024 0.000 2.828 139 T HA 0.656 5.006 4.350 -0.001 0.000 0.290 139 T C 1.686 176.347 174.700 -0.066 0.000 1.019 139 T CA -0.157 61.903 62.100 -0.066 0.000 1.031 139 T CB 0.630 69.398 68.868 -0.167 0.000 1.001 139 T HN 1.577 nan 8.240 nan 0.000 0.531 140 A N 1.051 123.830 122.820 -0.069 0.000 1.940 140 A HA 0.010 4.330 4.320 -0.001 0.000 0.219 140 A C 2.114 179.655 177.584 -0.073 0.000 1.176 140 A CA 1.553 53.557 52.037 -0.055 0.000 0.631 140 A CB -0.953 18.018 19.000 -0.048 0.000 0.814 140 A HN 0.837 nan 8.150 nan 0.000 0.446 141 L N -0.431 120.719 121.223 -0.121 0.000 2.005 141 L HA -0.074 4.266 4.340 -0.001 0.000 0.207 141 L C 2.422 179.232 176.870 -0.101 0.000 1.072 141 L CA 2.849 57.611 54.840 -0.129 0.000 0.744 141 L CB -1.275 40.655 42.059 -0.216 0.000 0.895 141 L HN 0.335 nan 8.230 nan 0.000 0.433 142 T N 0.312 114.799 114.554 -0.112 0.000 2.699 142 T HA -0.252 4.098 4.350 -0.001 0.000 0.268 142 T C 1.906 176.578 174.700 -0.046 0.000 1.036 142 T CA 1.548 63.603 62.100 -0.075 0.000 1.147 142 T CB -0.649 68.178 68.868 -0.067 0.000 0.862 142 T HN 0.564 nan 8.240 nan 0.000 0.446 143 A N 1.699 124.495 122.820 -0.040 0.000 1.883 143 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 143 A C 2.218 179.799 177.584 -0.005 0.000 1.186 143 A CA 1.826 53.852 52.037 -0.019 0.000 0.624 143 A CB -0.583 18.407 19.000 -0.016 0.000 0.822 143 A HN 0.625 nan 8.150 nan 0.000 0.444 144 E N -0.083 120.108 120.200 -0.014 0.000 2.038 144 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 144 E C 1.911 178.519 176.600 0.013 0.000 1.000 144 E CA 1.345 57.743 56.400 -0.004 0.000 0.803 144 E CB -0.430 29.260 29.700 -0.016 0.000 0.750 144 E HN 0.616 nan 8.360 nan 0.000 0.448 145 L N 0.694 121.920 121.223 0.005 0.000 2.353 145 L HA -0.164 4.176 4.340 -0.001 0.000 0.220 145 L C 2.463 179.379 176.870 0.077 0.000 1.133 145 L CA 0.618 55.474 54.840 0.026 0.000 0.798 145 L CB -0.397 41.660 42.059 -0.004 0.000 0.922 145 L HN 0.156 nan 8.230 nan 0.000 0.445 146 A N 0.138 123.003 122.820 0.076 0.000 1.897 146 A HA -0.212 4.107 4.320 -0.001 0.000 0.215 146 A C 2.386 180.073 177.584 0.170 0.000 1.181 146 A CA 1.608 53.739 52.037 0.157 0.000 0.620 146 A CB -0.305 18.745 19.000 0.084 0.000 0.821 146 A HN 0.301 nan 8.150 nan 0.000 0.443 147 K N 0.085 120.538 120.400 0.089 0.000 2.032 147 K HA -0.182 4.137 4.320 -0.001 0.000 0.209 147 K C 2.043 178.671 176.600 0.047 0.000 1.048 147 K CA 1.836 58.158 56.287 0.060 0.000 0.927 147 K CB -0.194 32.326 32.500 0.034 0.000 0.712 147 K HN 0.395 nan 8.250 nan 0.000 0.441 148 K N 0.154 120.584 120.400 0.050 0.000 2.074 148 K HA -0.130 4.189 4.320 -0.001 0.000 0.209 148 K C 1.240 177.859 176.600 0.033 0.000 1.048 148 K CA 1.657 57.967 56.287 0.039 0.000 0.926 148 K CB -0.128 32.399 32.500 0.044 0.000 0.713 148 K HN 0.199 nan 8.250 nan 0.000 0.444 149 N N 0.015 118.757 118.700 0.070 0.000 2.362 149 N HA 0.078 4.817 4.740 -0.001 0.000 0.204 149 N C 0.152 175.516 175.510 -0.245 0.000 1.166 149 N CA 0.720 53.782 53.050 0.021 0.000 0.831 149 N CB 0.741 39.371 38.487 0.239 0.000 1.008 149 N HN 0.344 nan 8.380 nan 0.000 0.472 168 E N 0.775 121.095 120.200 0.199 0.000 2.283 168 E HA 0.377 4.727 4.350 -0.001 0.000 0.267 168 E C -1.287 175.356 176.600 0.072 0.000 1.045 168 E CA -0.952 55.506 56.400 0.096 0.000 0.884 168 E CB 1.179 30.917 29.700 0.065 0.000 1.106 168 E HN 0.394 nan 8.360 nan 0.000 0.408 169 E N 2.388 122.612 120.200 0.039 0.000 2.229 169 E HA 0.175 4.525 4.350 -0.001 0.000 0.283 169 E C -2.172 174.427 176.600 -0.003 0.000 1.030 169 E CA -1.744 54.668 56.400 0.020 0.000 0.836 169 E CB 0.596 30.305 29.700 0.016 0.000 1.068 169 E HN 0.215 nan 8.360 nan 0.000 0.401 170 P HA -0.000 nan 4.420 nan 0.000 0.282 170 P C 0.623 177.911 177.300 -0.021 0.000 1.286 170 P CA -0.289 62.791 63.100 -0.034 0.000 0.777 170 P CB 0.665 32.341 31.700 -0.039 0.000 1.184 171 L N -0.823 120.386 121.223 -0.023 0.000 2.056 171 L HA 0.009 4.349 4.340 -0.001 0.000 0.207 171 L C 1.361 178.244 176.870 0.021 0.000 1.078 171 L CA 1.331 56.173 54.840 0.004 0.000 0.749 171 L CB -1.272 40.802 42.059 0.024 0.000 0.901 171 L HN 0.715 nan 8.230 nan 0.000 0.433 172 G N 1.171 109.986 108.800 0.026 0.000 2.324 172 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.292 172 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.292 172 G C 0.248 175.166 174.900 0.030 0.000 1.079 172 G CA 0.569 45.678 45.100 0.015 0.000 1.026 172 G HN 0.631 nan 8.290 nan 0.000 0.506 173 D N -1.082 119.357 120.400 0.065 0.000 2.433 173 D HA 0.092 4.732 4.640 -0.001 0.000 0.211 173 D C 1.182 177.514 176.300 0.053 0.000 1.114 173 D CA -0.226 53.815 54.000 0.069 0.000 0.837 173 D CB 0.240 41.110 40.800 0.116 0.000 0.984 173 D HN 0.513 nan 8.370 nan 0.000 0.505 174 L N 1.066 122.320 121.223 0.050 0.000 2.375 174 L HA 0.264 4.604 4.340 -0.001 0.000 0.271 174 L C 0.711 177.599 176.870 0.030 0.000 1.107 174 L CA -0.612 54.254 54.840 0.042 0.000 0.806 174 L CB 1.108 43.200 42.059 0.056 0.000 1.146 174 L HN -0.167 nan 8.230 nan 0.000 0.447 175 Q N 0.350 120.179 119.800 0.048 0.000 2.427 175 Q HA 0.312 4.652 4.340 -0.001 0.000 0.232 175 Q C 1.083 177.145 176.000 0.102 0.000 1.018 175 Q CA -0.573 55.264 55.803 0.056 0.000 0.965 175 Q CB 0.578 29.351 28.738 0.057 0.000 1.232 175 Q HN 0.610 nan 8.270 nan 0.000 0.510 176 T N -0.464 114.169 114.554 0.131 0.000 2.737 176 T HA -0.051 4.299 4.350 -0.001 0.000 0.269 176 T C 0.730 175.607 174.700 0.294 0.000 1.040 176 T CA 1.078 63.308 62.100 0.217 0.000 1.142 176 T CB 0.032 69.021 68.868 0.203 0.000 0.861 176 T HN 0.262 nan 8.240 nan 0.000 0.456 177 V N 1.132 121.178 119.914 0.221 0.000 2.569 177 V HA 0.453 4.572 4.120 -0.001 0.000 0.301 177 V C -0.556 175.616 176.094 0.130 0.000 1.044 177 V CA -0.744 61.688 62.300 0.219 0.000 0.874 177 V CB 2.159 34.070 31.823 0.147 0.000 1.002 177 V HN 0.126 nan 8.190 nan 0.000 0.424 178 T N 4.076 118.707 114.554 0.130 0.000 2.881 178 T HA 0.443 4.792 4.350 -0.001 0.000 0.290 178 T C -0.507 174.227 174.700 0.057 0.000 1.000 178 T CA -0.547 61.595 62.100 0.070 0.000 0.978 178 T CB 1.254 70.151 68.868 0.049 0.000 0.997 178 T HN 0.666 nan 8.240 nan 0.000 0.443 179 N N 2.572 121.279 118.700 0.013 0.000 2.469 179 N HA 0.551 5.291 4.740 -0.001 0.000 0.253 179 N C -0.977 174.474 175.510 -0.099 0.000 0.970 179 N CA -0.426 52.618 53.050 -0.011 0.000 0.940 179 N CB 0.976 39.462 38.487 -0.001 0.000 1.128 179 N HN 0.384 nan 8.380 nan 0.000 0.503 180 L N 1.605 122.732 121.223 -0.160 0.000 2.334 180 L HA 0.548 4.887 4.340 -0.001 0.000 0.272 180 L C 0.021 176.580 176.870 -0.519 0.000 1.020 180 L CA -0.765 53.836 54.840 -0.400 0.000 0.812 180 L CB 1.646 43.419 42.059 -0.477 0.000 1.264 180 L HN 0.337 nan 8.230 nan 0.000 0.439 181 K N 2.092 122.062 120.400 -0.717 0.000 2.541 181 K HA 0.499 4.818 4.320 -0.001 0.000 0.250 181 K C -1.847 174.362 176.600 -0.652 0.000 0.950 181 K CA -0.478 55.493 56.287 -0.526 0.000 0.805 181 K CB 1.204 33.561 32.500 -0.239 0.000 1.166 181 K HN 0.305 nan 8.250 nan 0.000 0.430 182 F N 3.386 123.336 119.950 -0.001 0.000 2.359 182 F HA 0.354 4.881 4.527 -0.001 0.000 0.369 182 F C 1.048 176.850 175.800 0.003 0.000 1.084 182 F CA -0.057 57.944 58.000 0.002 0.000 1.096 182 F CB 1.282 40.283 39.000 0.002 0.000 1.335 182 F HN 0.919 nan 8.300 nan 0.000 0.457 183 G N 3.359 112.231 108.800 0.120 0.000 2.565 183 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.295 183 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.295 183 G C 0.645 175.574 174.900 0.049 0.000 1.165 183 G CA 0.488 45.633 45.100 0.075 0.000 0.977 183 G HN 0.629 nan 8.290 nan 0.000 0.546 184 N N 0.529 119.262 118.700 0.056 0.000 2.322 184 N HA 0.407 5.147 4.740 -0.001 0.000 0.216 184 N C 0.286 175.832 175.510 0.061 0.000 1.144 184 N CA 0.065 53.141 53.050 0.042 0.000 0.830 184 N CB 0.274 38.785 38.487 0.040 0.000 1.034 184 N HN 0.429 nan 8.380 nan 0.000 0.484 185 M N 1.372 121.024 119.600 0.086 0.000 2.181 185 M HA 0.279 4.759 4.480 -0.001 0.000 0.323 185 M C -1.340 175.004 176.300 0.074 0.000 1.004 185 M CA -0.403 54.971 55.300 0.124 0.000 0.941 185 M CB 0.938 33.648 32.600 0.185 0.000 1.579 185 M HN -0.214 nan 8.290 nan 0.000 0.427 186 K N 3.655 124.086 120.400 0.051 0.000 2.185 186 K HA 0.722 5.041 4.320 -0.001 0.000 0.269 186 K C -1.406 175.215 176.600 0.036 0.000 0.987 186 K CA -0.790 55.499 56.287 0.004 0.000 0.865 186 K CB 1.771 34.267 32.500 -0.008 0.000 1.090 186 K HN 0.501 nan 8.250 nan 0.000 0.450 187 V N 2.577 122.506 119.914 0.025 0.000 2.569 187 V HA 0.210 4.329 4.120 -0.001 0.000 0.301 187 V C -0.708 175.445 176.094 0.097 0.000 1.044 187 V CA -0.799 61.554 62.300 0.089 0.000 0.874 187 V CB 1.666 33.615 31.823 0.211 0.000 1.002 187 V HN 0.774 nan 8.190 nan 0.000 0.424 188 E N 2.956 123.260 120.200 0.174 0.000 2.158 188 E HA 0.578 4.928 4.350 -0.001 0.000 0.271 188 E C -0.458 176.300 176.600 0.264 0.000 0.911 188 E CA -0.438 56.099 56.400 0.228 0.000 0.767 188 E CB 1.710 31.613 29.700 0.337 0.000 1.120 188 E HN 0.808 nan 8.360 nan 0.000 0.405 189 T N 1.682 116.373 114.554 0.229 0.000 2.794 189 T HA 0.541 4.890 4.350 -0.001 0.000 0.280 189 T C -0.743 174.168 174.700 0.351 0.000 0.987 189 T CA -0.732 61.520 62.100 0.253 0.000 0.993 189 T CB 0.677 69.647 68.868 0.172 0.000 0.939 189 T HN 0.321 nan 8.240 nan 0.000 0.449 190 F N 4.083 124.145 119.950 0.187 0.000 2.557 190 F HA 0.544 5.071 4.527 0.000 0.000 0.316 190 F C -1.894 174.022 175.800 0.194 0.000 1.141 190 F CA -2.272 55.836 58.000 0.180 0.000 0.922 190 F CB 1.722 40.853 39.000 0.218 0.000 1.194 190 F HN 0.761 nan 8.300 nan 0.000 0.443 191 Y N 9.691 129.706 120.300 -0.476 0.000 2.504 191 Y HA 0.475 5.024 4.550 -0.000 0.000 0.339 191 Y C -1.966 173.363 175.900 -0.952 0.000 0.974 191 Y CA -3.022 54.746 58.100 -0.553 0.000 1.232 191 Y CB 0.949 39.262 38.460 -0.245 0.000 1.108 191 Y HN 0.461 nan 8.280 nan 0.000 0.509 192 P HA 0.251 nan 4.420 nan 0.000 0.235 192 P C 0.279 177.078 177.300 -0.835 0.000 1.177 192 P CA 1.304 63.758 63.100 -1.077 0.000 0.785 192 P CB 0.955 32.305 31.700 -0.584 0.000 0.885 193 G N -0.144 107.936 108.800 -1.200 0.000 2.346 193 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.294 193 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.294 193 G C -1.471 173.178 174.900 -0.418 0.000 1.294 193 G CA -0.927 43.654 45.100 -0.866 0.000 0.962 193 G HN 0.029 nan 8.290 nan 0.000 0.508 194 K N 0.014 120.260 120.400 -0.258 0.000 2.202 194 K HA 0.622 4.942 4.320 -0.001 0.000 0.264 194 K C 0.829 177.299 176.600 -0.216 0.000 1.010 194 K CA 0.175 56.317 56.287 -0.242 0.000 0.940 194 K CB 1.469 33.679 32.500 -0.483 0.000 0.983 194 K HN 1.280 nan 8.250 nan 0.000 0.475 195 G N 0.229 108.845 108.800 -0.307 0.000 3.262 195 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.148 195 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.148 195 G C 0.594 174.821 174.900 -1.122 0.000 1.197 195 G CA -0.089 44.537 45.100 -0.791 0.000 1.469 195 G HN 0.745 nan 8.290 nan 0.000 0.717 196 H N 1.172 119.263 119.070 -1.631 0.000 2.387 196 H HA 0.147 4.703 4.556 -0.001 0.000 0.299 196 H C 1.384 176.440 175.328 -0.452 0.000 1.099 196 H CA 2.846 58.240 56.048 -1.090 0.000 1.315 196 H CB 0.020 29.385 29.762 -0.661 0.000 1.380 196 H HN 0.643 nan 8.280 nan 0.000 0.513 197 T N -3.088 111.226 114.554 -0.401 0.000 2.778 197 T HA 0.180 4.530 4.350 -0.001 0.000 0.293 197 T C 0.817 175.446 174.700 -0.118 0.000 1.144 197 T CA -0.308 61.657 62.100 -0.226 0.000 1.010 197 T CB 1.598 70.258 68.868 -0.347 0.000 1.325 197 T HN 0.480 nan 8.240 nan 0.000 0.515 198 E N 0.215 120.384 120.200 -0.050 0.000 2.371 198 E HA -0.016 4.333 4.350 -0.001 0.000 0.194 198 E C 0.907 177.425 176.600 -0.137 0.000 1.012 198 E CA 0.894 57.163 56.400 -0.218 0.000 0.860 198 E CB -0.133 29.376 29.700 -0.319 0.000 0.811 198 E HN 0.741 nan 8.360 nan 0.000 0.502 199 D N 1.639 121.956 120.400 -0.139 0.000 2.389 199 D HA -0.110 4.529 4.640 -0.001 0.000 0.206 199 D C 0.061 176.294 176.300 -0.112 0.000 1.055 199 D CA -0.325 53.559 54.000 -0.194 0.000 0.856 199 D CB -0.686 40.021 40.800 -0.155 0.000 0.957 199 D HN 0.333 nan 8.370 nan 0.000 0.509 200 N N 1.641 120.311 118.700 -0.049 0.000 2.356 200 N HA 0.068 4.807 4.740 -0.001 0.000 0.252 200 N C 0.494 176.054 175.510 0.083 0.000 1.241 200 N CA -0.018 53.033 53.050 0.002 0.000 0.861 200 N CB 0.788 39.197 38.487 -0.130 0.000 1.075 200 N HN 0.307 nan 8.380 nan 0.000 0.461 201 I N -2.289 118.333 120.570 0.085 0.000 3.145 201 I HA 0.692 4.862 4.170 -0.001 0.000 0.313 201 I C -0.440 175.736 176.117 0.097 0.000 1.122 201 I CA -1.405 59.952 61.300 0.094 0.000 0.987 201 I CB 1.904 39.964 38.000 0.100 0.000 1.236 201 I HN 0.419 nan 8.210 nan 0.000 0.453 202 V N 0.894 120.889 119.914 0.136 0.000 2.919 202 V HA 0.811 4.930 4.120 -0.001 0.000 0.316 202 V C -0.452 175.772 176.094 0.217 0.000 1.077 202 V CA -0.694 61.713 62.300 0.178 0.000 0.977 202 V CB 1.575 33.540 31.823 0.236 0.000 1.039 202 V HN 0.639 nan 8.190 nan 0.000 0.441 203 V N 2.119 122.140 119.914 0.179 0.000 2.628 203 V HA 0.536 4.656 4.120 -0.001 0.000 0.306 203 V C -0.841 175.366 176.094 0.190 0.000 1.045 203 V CA -0.380 62.029 62.300 0.181 0.000 0.905 203 V CB 1.944 33.838 31.823 0.118 0.000 0.997 203 V HN 1.080 nan 8.190 nan 0.000 0.436 204 W N 5.750 127.015 121.300 -0.059 0.000 2.739 204 W HA 0.733 5.392 4.660 -0.002 0.000 0.331 204 W C -1.989 174.496 176.519 -0.057 0.000 1.049 204 W CA -0.636 56.593 57.345 -0.193 0.000 1.234 204 W CB 1.737 30.934 29.460 -0.438 0.000 1.404 204 W HN 0.481 nan 8.180 nan 0.000 0.477 210 Q N -0.695 118.950 119.800 -0.258 0.000 2.167 210 Q HA 0.022 4.362 4.340 -0.001 0.000 0.202 210 Q C 0.046 175.677 176.000 -0.614 0.000 0.970 210 Q CA 1.157 56.679 55.803 -0.468 0.000 0.855 210 Q CB -0.080 28.239 28.738 -0.699 0.000 0.911 210 Q HN 0.464 nan 8.270 nan 0.000 0.438 216 I N 1.623 121.773 120.570 -0.701 0.000 2.377 216 I HA 0.388 4.558 4.170 -0.001 0.000 0.293 216 I C -0.688 175.244 176.117 -0.308 0.000 0.987 216 I CA -0.793 60.298 61.300 -0.348 0.000 1.185 216 I CB 1.610 39.475 38.000 -0.225 0.000 1.341 216 I HN 0.006 nan 8.210 nan 0.000 0.455 217 L N 8.050 129.288 121.223 0.025 0.000 2.322 217 L HA 0.519 4.859 4.340 -0.001 0.000 0.281 217 L C -0.741 176.180 176.870 0.085 0.000 1.014 217 L CA -0.408 54.538 54.840 0.176 0.000 0.815 217 L CB 1.755 43.995 42.059 0.302 0.000 1.247 217 L HN 0.292 nan 8.230 nan 0.000 0.421 218 V N 6.098 126.057 119.914 0.076 0.000 2.334 218 V HA 0.356 4.476 4.120 -0.001 0.000 0.267 218 V C 1.239 177.378 176.094 0.075 0.000 1.040 218 V CA 0.205 62.534 62.300 0.048 0.000 0.866 218 V CB 0.417 32.255 31.823 0.026 0.000 1.019 218 V HN 0.982 nan 8.190 nan 0.000 0.468 219 G N 3.117 111.960 108.800 0.073 0.000 2.403 219 G HA2 0.343 4.303 3.960 -0.001 0.000 0.216 219 G HA3 0.343 4.303 3.960 -0.001 0.000 0.216 219 G C 0.956 175.897 174.900 0.069 0.000 1.154 219 G CA 0.896 46.053 45.100 0.094 0.000 0.784 219 G HN 1.369 nan 8.290 nan 0.000 0.538 220 G N -1.100 107.715 108.800 0.025 0.000 2.539 220 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.256 220 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.256 220 G C 0.923 175.817 174.900 -0.010 0.000 1.233 220 G CA 0.233 45.330 45.100 -0.004 0.000 0.936 220 G HN 0.732 nan 8.290 nan 0.000 0.571 221 C N 0.081 119.359 119.300 -0.038 0.000 2.576 221 C HA 0.289 4.749 4.460 -0.001 0.000 0.267 221 C C 2.773 177.701 174.990 -0.103 0.000 1.364 221 C CA 1.009 59.917 59.018 -0.183 0.000 1.723 221 C CB -1.340 26.015 27.740 -0.641 0.000 1.778 221 C HN 0.620 nan 8.230 nan 0.000 0.572 222 L N 0.797 122.022 121.223 0.004 0.000 2.291 222 L HA 0.138 4.478 4.340 -0.001 0.000 0.214 222 L C 0.585 177.687 176.870 0.387 0.000 1.120 222 L CA 1.653 56.562 54.840 0.116 0.000 0.799 222 L CB 0.107 42.178 42.059 0.020 0.000 0.925 222 L HN 0.123 nan 8.230 nan 0.000 0.446 223 V N 1.109 121.178 119.914 0.258 0.000 2.448 223 V HA 0.393 4.513 4.120 -0.001 0.000 0.295 223 V C -0.209 176.019 176.094 0.225 0.000 1.025 223 V CA -1.074 61.376 62.300 0.249 0.000 0.859 223 V CB 1.443 33.375 31.823 0.182 0.000 0.988 223 V HN -0.058 nan 8.190 nan 0.000 0.431 224 K N 2.531 123.066 120.400 0.226 0.000 2.143 224 K HA 0.476 4.796 4.320 -0.001 0.000 0.272 224 K C 0.464 177.206 176.600 0.237 0.000 1.001 224 K CA -0.139 56.282 56.287 0.223 0.000 0.915 224 K CB 1.811 34.419 32.500 0.180 0.000 1.047 224 K HN 0.879 nan 8.250 nan 0.000 0.458 225 S N -0.016 115.794 115.700 0.183 0.000 2.600 225 S HA -0.006 4.464 4.470 -0.001 0.000 0.265 225 S C 1.395 176.008 174.600 0.021 0.000 1.325 225 S CA -0.086 58.178 58.200 0.106 0.000 1.002 225 S CB 0.970 64.222 63.200 0.087 0.000 0.921 225 S HN 0.624 nan 8.310 nan 0.000 0.554 226 T N 0.617 115.113 114.554 -0.096 0.000 2.849 226 T HA -0.121 4.228 4.350 -0.001 0.000 0.270 226 T C 1.689 176.260 174.700 -0.215 0.000 1.066 226 T CA 1.836 63.759 62.100 -0.295 0.000 1.130 226 T CB -1.113 67.649 68.868 -0.176 0.000 0.864 226 T HN 0.831 nan 8.240 nan 0.000 0.481 227 S N 0.244 115.908 115.700 -0.061 0.000 2.528 227 S HA 0.491 4.961 4.470 -0.001 0.000 0.219 227 S C 0.962 175.589 174.600 0.045 0.000 0.985 227 S CA 0.123 58.319 58.200 -0.007 0.000 0.914 227 S CB -0.062 63.150 63.200 0.019 0.000 0.776 227 S HN 0.599 nan 8.310 nan 0.000 0.526 228 A N 1.908 124.784 122.820 0.094 0.000 2.350 228 A HA 0.453 4.772 4.320 -0.001 0.000 0.293 228 A C 0.891 178.591 177.584 0.194 0.000 1.231 228 A CA -0.667 51.458 52.037 0.146 0.000 0.883 228 A CB 0.238 19.342 19.000 0.174 0.000 1.133 228 A HN 0.452 nan 8.150 nan 0.000 0.533 229 K N 1.528 121.996 120.400 0.114 0.000 2.356 229 K HA 0.050 4.370 4.320 -0.001 0.000 0.195 229 K C 0.060 176.686 176.600 0.044 0.000 1.037 229 K CA 0.217 56.560 56.287 0.093 0.000 1.014 229 K CB 0.241 32.776 32.500 0.059 0.000 0.815 229 K HN 0.734 nan 8.250 nan 0.000 0.507 230 D N -0.117 120.307 120.400 0.039 0.000 2.549 230 D HA 0.235 4.875 4.640 -0.001 0.000 0.270 230 D C 0.551 176.847 176.300 -0.007 0.000 1.181 230 D CA -0.406 53.600 54.000 0.011 0.000 1.070 230 D CB 1.211 42.025 40.800 0.023 0.000 1.154 230 D HN -0.171 nan 8.370 nan 0.000 0.602 231 L N 0.143 121.356 121.223 -0.017 0.000 2.616 231 L HA 0.312 4.652 4.340 -0.001 0.000 0.229 231 L C 1.353 178.293 176.870 0.117 0.000 1.110 231 L CA 0.364 55.195 54.840 -0.015 0.000 0.884 231 L CB -0.344 41.654 42.059 -0.102 0.000 1.115 231 L HN 0.701 nan 8.230 nan 0.000 0.481 232 G N 1.239 110.088 108.800 0.082 0.000 2.562 232 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.250 232 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.250 232 G C -0.142 174.811 174.900 0.088 0.000 1.269 232 G CA 0.012 45.165 45.100 0.089 0.000 0.919 232 G HN 0.398 nan 8.290 nan 0.000 0.574 233 N N -0.064 118.688 118.700 0.088 0.000 2.513 233 N HA 0.375 5.115 4.740 -0.001 0.000 0.268 233 N C 0.993 176.533 175.510 0.050 0.000 1.180 233 N CA 0.735 53.807 53.050 0.037 0.000 0.948 233 N CB 1.330 39.805 38.487 -0.020 0.000 1.083 233 N HN 1.604 nan 8.380 nan 0.000 0.455 234 V N 0.786 120.713 119.914 0.022 0.000 3.166 234 V HA 0.502 4.622 4.120 -0.001 0.000 0.332 234 V C 1.373 177.446 176.094 -0.036 0.000 1.434 234 V CA 0.246 62.565 62.300 0.030 0.000 1.121 234 V CB -0.393 31.479 31.823 0.082 0.000 1.062 234 V HN 0.610 nan 8.190 nan 0.000 0.489 235 A N 0.885 123.675 122.820 -0.050 0.000 1.948 235 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 235 A C 1.552 179.091 177.584 -0.075 0.000 1.177 235 A CA 2.418 54.422 52.037 -0.055 0.000 0.636 235 A CB -0.366 18.610 19.000 -0.040 0.000 0.815 235 A HN 0.602 nan 8.150 nan 0.000 0.449 236 D N -1.217 119.138 120.400 -0.075 0.000 2.440 236 D HA 0.446 5.086 4.640 -0.001 0.000 0.216 236 D C 0.305 176.520 176.300 -0.141 0.000 1.150 236 D CA 0.535 54.492 54.000 -0.072 0.000 0.832 236 D CB 0.256 41.097 40.800 0.068 0.000 0.992 236 D HN 0.425 nan 8.370 nan 0.000 0.502 237 A N 0.189 122.910 122.820 -0.165 0.000 2.286 237 A HA 0.492 4.811 4.320 -0.001 0.000 0.286 237 A C -0.920 176.571 177.584 -0.155 0.000 1.097 237 A CA -0.305 51.678 52.037 -0.090 0.000 0.821 237 A CB 0.439 19.511 19.000 0.120 0.000 1.076 237 A HN 0.080 nan 8.150 nan 0.000 0.490 238 Y N 1.898 122.211 120.300 0.021 0.000 2.842 238 Y HA 0.303 4.853 4.550 -0.001 0.000 0.334 238 Y C 1.038 177.057 175.900 0.197 0.000 1.019 238 Y CA -0.504 57.637 58.100 0.068 0.000 1.258 238 Y CB 1.082 39.544 38.460 0.004 0.000 1.106 238 Y HN 0.330 nan 8.280 nan 0.000 0.545 239 V N 0.824 120.904 119.914 0.276 0.000 2.913 239 V HA -0.250 3.869 4.120 -0.001 0.000 0.260 239 V C 0.928 177.152 176.094 0.216 0.000 1.098 239 V CA 1.867 64.341 62.300 0.290 0.000 1.121 239 V CB -0.514 31.390 31.823 0.134 0.000 0.714 239 V HN 0.660 nan 8.190 nan 0.000 0.487 240 N N 0.708 119.520 118.700 0.187 0.000 2.349 240 N HA -0.052 4.688 4.740 -0.001 0.000 0.180 240 N C 1.698 177.298 175.510 0.150 0.000 1.024 240 N CA 0.686 53.815 53.050 0.132 0.000 0.869 240 N CB -0.311 38.234 38.487 0.096 0.000 1.022 240 N HN 0.420 nan 8.380 nan 0.000 0.433 241 E N 0.110 120.414 120.200 0.172 0.000 2.268 241 E HA -0.100 4.250 4.350 -0.001 0.000 0.195 241 E C 1.076 177.780 176.600 0.173 0.000 0.995 241 E CA 0.279 56.750 56.400 0.119 0.000 0.836 241 E CB -0.166 29.569 29.700 0.057 0.000 0.763 241 E HN 0.394 nan 8.360 nan 0.000 0.491 242 W N 1.438 122.762 121.300 0.040 0.000 2.338 242 W HA -0.177 4.482 4.660 -0.001 0.000 0.304 242 W C 1.835 178.361 176.519 0.012 0.000 1.212 242 W CA 1.762 59.127 57.345 0.033 0.000 1.264 242 W CB -0.600 28.891 29.460 0.052 0.000 1.142 242 W HN 0.033 nan 8.180 nan 0.000 0.512 243 S N -0.187 115.679 115.700 0.277 0.000 2.355 243 S HA -0.177 4.293 4.470 -0.001 0.000 0.222 243 S C 1.765 176.433 174.600 0.113 0.000 1.031 243 S CA 2.116 60.396 58.200 0.133 0.000 0.993 243 S CB -0.903 62.329 63.200 0.053 0.000 0.859 243 S HN 0.214 nan 8.310 nan 0.000 0.453 244 T N 2.664 117.272 114.554 0.089 0.000 2.684 244 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 244 T C 2.182 176.902 174.700 0.033 0.000 1.036 244 T CA 1.663 63.789 62.100 0.044 0.000 1.148 244 T CB -0.575 68.303 68.868 0.018 0.000 0.863 244 T HN 0.377 nan 8.240 nan 0.000 0.436 245 S N 1.312 117.029 115.700 0.028 0.000 2.374 245 S HA -0.075 4.395 4.470 -0.001 0.000 0.227 245 S C 2.053 176.681 174.600 0.047 0.000 1.037 245 S CA 0.930 59.113 58.200 -0.029 0.000 1.024 245 S CB -0.449 62.700 63.200 -0.085 0.000 0.861 245 S HN 0.359 nan 8.310 nan 0.000 0.456 246 I N 1.878 122.527 120.570 0.132 0.000 2.286 246 I HA -0.123 4.047 4.170 -0.001 0.000 0.248 246 I C 2.418 178.595 176.117 0.100 0.000 1.115 246 I CA 1.230 62.618 61.300 0.147 0.000 1.392 246 I CB -1.142 36.964 38.000 0.178 0.000 1.065 246 I HN 0.317 nan 8.210 nan 0.000 0.418 247 E N 1.096 121.338 120.200 0.070 0.000 2.051 247 E HA -0.201 4.149 4.350 -0.001 0.000 0.192 247 E C 1.823 178.445 176.600 0.035 0.000 0.991 247 E CA 1.013 57.438 56.400 0.042 0.000 0.799 247 E CB -0.591 29.125 29.700 0.025 0.000 0.748 247 E HN 0.495 nan 8.360 nan 0.000 0.449 248 N N 0.735 119.461 118.700 0.043 0.000 2.192 248 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 248 N C 1.974 177.554 175.510 0.116 0.000 1.013 248 N CA 0.861 53.952 53.050 0.069 0.000 0.863 248 N CB -0.356 38.180 38.487 0.082 0.000 0.990 248 N HN 0.030 nan 8.380 nan 0.000 0.430 249 V N 0.290 120.300 119.914 0.160 0.000 2.346 249 V HA -0.092 4.027 4.120 -0.001 0.000 0.244 249 V C 2.158 178.290 176.094 0.063 0.000 1.037 249 V CA 1.349 63.772 62.300 0.204 0.000 1.029 249 V CB -0.644 31.349 31.823 0.284 0.000 0.663 249 V HN 0.231 nan 8.190 nan 0.000 0.454 250 S N -0.181 115.555 115.700 0.060 0.000 2.383 250 S HA -0.219 4.251 4.470 -0.001 0.000 0.229 250 S C 1.959 176.527 174.600 -0.053 0.000 1.030 250 S CA 1.505 59.720 58.200 0.025 0.000 1.002 250 S CB -0.277 62.945 63.200 0.037 0.000 0.829 250 S HN 0.583 nan 8.310 nan 0.000 0.467 251 K N 0.895 121.247 120.400 -0.081 0.000 2.057 251 K HA -0.060 4.259 4.320 -0.001 0.000 0.207 251 K C 2.426 178.875 176.600 -0.252 0.000 1.049 251 K CA 1.097 57.306 56.287 -0.130 0.000 0.931 251 K CB -0.141 32.295 32.500 -0.106 0.000 0.714 251 K HN 0.194 nan 8.250 nan 0.000 0.440 252 R N 0.121 120.364 120.500 -0.427 0.000 2.090 252 R HA -0.063 4.277 4.340 -0.001 0.000 0.228 252 R C -0.126 175.636 176.300 -0.896 0.000 1.110 252 R CA 1.022 56.640 56.100 -0.803 0.000 0.973 252 R CB 0.263 29.754 30.300 -1.348 0.000 0.869 252 R HN 0.069 nan 8.270 nan 0.000 0.440 253 Y N 1.305 121.362 120.300 -0.405 0.000 2.464 253 Y HA 0.423 4.972 4.550 -0.001 0.000 0.326 253 Y C -0.359 175.378 175.900 -0.272 0.000 0.969 253 Y CA -1.168 56.603 58.100 -0.549 0.000 1.270 253 Y CB 0.884 38.795 38.460 -0.915 0.000 1.103 253 Y HN -0.168 nan 8.280 nan 0.000 0.491 254 R N 0.974 121.442 120.500 -0.053 0.000 2.691 254 R HA 0.389 4.729 4.340 -0.001 0.000 0.259 254 R C 0.295 176.647 176.300 0.088 0.000 1.048 254 R CA -0.907 55.202 56.100 0.015 0.000 1.086 254 R CB 0.398 30.695 30.300 -0.005 0.000 1.166 254 R HN 0.698 nan 8.270 nan 0.000 0.526 255 N N 0.016 118.774 118.700 0.097 0.000 2.747 255 N HA -0.183 4.556 4.740 -0.001 0.000 0.249 255 N C -0.556 175.077 175.510 0.206 0.000 1.107 255 N CA 0.569 53.696 53.050 0.129 0.000 0.707 255 N CB -1.129 37.434 38.487 0.125 0.000 1.054 255 N HN 0.540 nan 8.380 nan 0.000 0.555 256 I N 1.078 121.779 120.570 0.218 0.000 2.662 256 I HA -0.070 4.100 4.170 -0.001 0.000 0.285 256 I C 1.950 178.181 176.117 0.189 0.000 1.161 256 I CA 0.235 61.715 61.300 0.300 0.000 1.415 256 I CB 0.402 38.552 38.000 0.250 0.000 1.385 256 I HN 0.163 nan 8.210 nan 0.000 0.552 257 N N 5.151 123.948 118.700 0.163 0.000 2.135 257 N HA 0.024 4.764 4.740 -0.001 0.000 0.186 257 N C 0.158 175.701 175.510 0.056 0.000 1.027 257 N CA 0.944 54.041 53.050 0.078 0.000 0.849 257 N CB 0.420 38.928 38.487 0.035 0.000 1.002 257 N HN 0.750 nan 8.380 nan 0.000 0.425 258 A N -0.062 122.789 122.820 0.052 0.000 2.594 258 A HA 0.589 4.909 4.320 -0.001 0.000 0.295 258 A C -1.460 176.155 177.584 0.051 0.000 1.071 258 A CA -0.535 51.522 52.037 0.034 0.000 0.685 258 A CB 1.728 20.724 19.000 -0.006 0.000 1.285 258 A HN -0.098 nan 8.150 nan 0.000 0.405 259 V N 1.255 121.200 119.914 0.052 0.000 2.540 259 V HA 0.544 4.664 4.120 -0.001 0.000 0.302 259 V C -0.583 175.533 176.094 0.036 0.000 1.035 259 V CA -0.593 61.746 62.300 0.065 0.000 0.873 259 V CB 1.720 33.598 31.823 0.092 0.000 0.992 259 V HN 0.714 nan 8.190 nan 0.000 0.428 260 V N 7.228 127.158 119.914 0.025 0.000 2.357 260 V HA 0.422 4.542 4.120 -0.001 0.000 0.284 260 V C -2.417 173.680 176.094 0.005 0.000 1.018 260 V CA -1.800 60.499 62.300 -0.001 0.000 0.841 260 V CB 1.772 33.575 31.823 -0.033 0.000 0.991 260 V HN 0.745 nan 8.190 nan 0.000 0.437 261 P HA 0.257 nan 4.420 nan 0.000 0.288 261 P C 0.848 178.113 177.300 -0.058 0.000 1.267 261 P CA -0.458 62.652 63.100 0.017 0.000 0.815 261 P CB 1.354 33.092 31.700 0.062 0.000 0.989 262 S N 1.450 117.077 115.700 -0.123 0.000 2.400 262 S HA -0.133 4.337 4.470 -0.001 0.000 0.232 262 S C 0.542 174.831 174.600 -0.519 0.000 1.025 262 S CA 1.020 59.008 58.200 -0.352 0.000 0.993 262 S CB -0.920 62.012 63.200 -0.447 0.000 0.808 262 S HN 0.510 nan 8.310 nan 0.000 0.478 263 H N 1.102 120.184 119.070 0.020 0.000 2.658 263 H HA 0.618 5.173 4.556 -0.001 0.000 0.337 263 H C 0.728 176.092 175.328 0.059 0.000 1.009 263 H CA -0.004 56.079 56.048 0.058 0.000 1.231 263 H CB 1.155 30.973 29.762 0.094 0.000 1.508 263 H HN 0.554 nan 8.280 nan 0.000 0.517 264 G N 2.386 111.274 108.800 0.146 0.000 2.434 264 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.671 264 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.671 264 G C -0.561 174.371 174.900 0.053 0.000 1.280 264 G CA -0.936 44.224 45.100 0.099 0.000 0.975 264 G HN 0.435 nan 8.290 nan 0.000 0.510 278 G N 1.891 110.699 108.800 0.013 0.000 3.166 278 G HA2 0.849 4.808 3.960 -0.001 0.000 0.267 278 G HA3 0.849 4.808 3.960 -0.001 0.000 0.267 278 G C -1.512 173.406 174.900 0.030 0.000 1.256 278 G CA 0.281 45.391 45.100 0.017 0.000 0.859 278 G HN 0.789 nan 8.290 nan 0.000 0.590 279 D N -1.277 119.146 120.400 0.039 0.000 2.723 279 D HA 0.253 4.892 4.640 -0.001 0.000 0.247 279 D C 1.022 177.365 176.300 0.072 0.000 1.134 279 D CA -0.777 53.255 54.000 0.053 0.000 1.099 279 D CB 0.868 41.694 40.800 0.043 0.000 1.287 279 D HN 0.355 nan 8.370 nan 0.000 0.634 280 K N -0.847 119.600 120.400 0.078 0.000 2.442 280 K HA -0.048 4.272 4.320 -0.001 0.000 0.199 280 K C 1.737 178.384 176.600 0.078 0.000 1.044 280 K CA 1.230 57.569 56.287 0.087 0.000 0.941 280 K CB -0.650 31.898 32.500 0.080 0.000 0.759 280 K HN 0.524 nan 8.250 nan 0.000 0.472 281 G N 0.494 109.333 108.800 0.066 0.000 2.484 281 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.218 281 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.218 281 G C 1.285 176.238 174.900 0.088 0.000 1.130 281 G CA 0.160 45.298 45.100 0.064 0.000 0.784 281 G HN 0.186 nan 8.290 nan 0.000 0.543 282 L N -0.043 121.236 121.223 0.093 0.000 2.217 282 L HA 0.081 4.421 4.340 -0.001 0.000 0.211 282 L C 2.756 179.723 176.870 0.162 0.000 1.107 282 L CA 0.253 55.173 54.840 0.133 0.000 0.783 282 L CB -0.343 41.783 42.059 0.112 0.000 0.919 282 L HN 0.199 nan 8.230 nan 0.000 0.442 283 L N -0.321 120.979 121.223 0.129 0.000 2.027 283 L HA -0.223 4.116 4.340 -0.001 0.000 0.206 283 L C 2.548 179.473 176.870 0.092 0.000 1.074 283 L CA 1.283 56.194 54.840 0.119 0.000 0.745 283 L CB -0.454 41.672 42.059 0.112 0.000 0.898 283 L HN 0.276 nan 8.230 nan 0.000 0.433 284 L N -0.928 120.348 121.223 0.088 0.000 2.083 284 L HA -0.271 4.069 4.340 -0.001 0.000 0.209 284 L C 2.675 179.586 176.870 0.068 0.000 1.083 284 L CA 1.299 56.178 54.840 0.066 0.000 0.752 284 L CB -0.776 41.321 42.059 0.064 0.000 0.899 284 L HN 0.353 nan 8.230 nan 0.000 0.433 285 H N 0.248 119.324 119.070 0.011 0.000 2.321 285 H HA -0.154 4.402 4.556 -0.001 0.000 0.300 285 H C 2.173 177.486 175.328 -0.025 0.000 1.087 285 H CA 2.232 58.279 56.048 -0.002 0.000 1.319 285 H CB -0.242 29.526 29.762 0.010 0.000 1.379 285 H HN 0.141 nan 8.280 nan 0.000 0.501 286 T N 1.201 115.678 114.554 -0.129 0.000 2.699 286 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 286 T C 2.268 176.803 174.700 -0.276 0.000 1.036 286 T CA 1.581 63.546 62.100 -0.226 0.000 1.147 286 T CB -0.406 68.445 68.868 -0.029 0.000 0.862 286 T HN 0.253 nan 8.240 nan 0.000 0.446 287 L N 0.831 121.963 121.223 -0.151 0.000 2.131 287 L HA -0.105 4.235 4.340 -0.001 0.000 0.210 287 L C 2.541 179.318 176.870 -0.155 0.000 1.092 287 L CA 1.074 55.835 54.840 -0.131 0.000 0.759 287 L CB -0.587 41.444 42.059 -0.048 0.000 0.903 287 L HN 0.154 nan 8.230 nan 0.000 0.435 288 D N 0.295 120.598 120.400 -0.163 0.000 2.117 288 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 288 D C 2.316 178.498 176.300 -0.196 0.000 0.987 288 D CA 1.279 55.191 54.000 -0.147 0.000 0.829 288 D CB -0.082 40.651 40.800 -0.111 0.000 0.961 288 D HN 0.312 nan 8.370 nan 0.000 0.460 289 L N 0.037 121.075 121.223 -0.309 0.000 2.291 289 L HA -0.044 4.296 4.340 -0.001 0.000 0.214 289 L C 2.248 178.956 176.870 -0.271 0.000 1.120 289 L CA 0.334 54.995 54.840 -0.297 0.000 0.799 289 L CB -0.150 41.679 42.059 -0.383 0.000 0.925 289 L HN -0.015 nan 8.230 nan 0.000 0.446 290 L N -0.874 120.175 121.223 -0.290 0.000 2.509 290 L HA 0.023 4.362 4.340 -0.001 0.000 0.222 290 L C 1.323 178.105 176.870 -0.147 0.000 1.123 290 L CA 0.247 54.929 54.840 -0.262 0.000 0.856 290 L CB -0.140 41.734 42.059 -0.308 0.000 0.985 290 L HN 0.124 nan 8.230 nan 0.000 0.456 291 K N 0.000 120.326 120.400 -0.123 0.000 2.780 291 K HA 0.000 4.320 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 32.461 32.500 -0.065 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543