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 2gfk_1_B DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.602 176.600 0.003 0.000 1.382 24 E CA 0.000 56.402 56.400 0.003 0.000 0.976 24 E CB 0.000 29.702 29.700 0.003 0.000 0.812 25 V N 3.334 123.250 119.914 0.004 0.000 2.347 25 V HA 0.410 4.531 4.120 0.002 0.000 0.280 25 V C -1.579 174.518 176.094 0.005 0.000 1.021 25 V CA -1.185 61.118 62.300 0.005 0.000 0.847 25 V CB 0.898 32.724 31.823 0.005 0.000 0.990 25 V HN 0.471 nan 8.190 nan 0.000 0.444 26 P HA 0.381 nan 4.420 nan 0.000 0.274 26 P C -0.273 177.031 177.300 0.007 0.000 1.246 26 P CA -0.615 62.489 63.100 0.005 0.000 0.795 26 P CB 1.004 32.707 31.700 0.005 0.000 1.006 27 L N 1.449 122.676 121.223 0.007 0.000 2.499 27 L HA 0.119 4.460 4.340 0.002 0.000 0.281 27 L C -1.405 175.471 176.870 0.010 0.000 1.234 27 L CA -1.454 53.392 54.840 0.009 0.000 0.839 27 L CB -0.804 41.261 42.059 0.010 0.000 1.104 27 L HN 0.379 nan 8.230 nan 0.000 0.500 28 P HA 0.069 nan 4.420 nan 0.000 0.272 28 P C -0.929 176.379 177.300 0.013 0.000 1.223 28 P CA -0.536 62.571 63.100 0.013 0.000 0.784 28 P CB 0.533 32.242 31.700 0.017 0.000 0.923 29 Q N 0.821 120.628 119.800 0.011 0.000 2.474 29 Q HA 0.178 4.519 4.340 0.002 0.000 0.256 29 Q C 0.359 176.368 176.000 0.015 0.000 1.048 29 Q CA -0.145 55.664 55.803 0.011 0.000 0.922 29 Q CB 0.213 28.955 28.738 0.007 0.000 1.288 29 Q HN 0.442 nan 8.270 nan 0.000 0.484 30 L N 1.763 122.996 121.223 0.016 0.000 2.461 30 L HA 0.127 4.468 4.340 0.002 0.000 0.272 30 L C 0.718 177.601 176.870 0.021 0.000 1.197 30 L CA 0.381 55.236 54.840 0.024 0.000 0.836 30 L CB 0.223 42.297 42.059 0.024 0.000 1.105 30 L HN 0.280 nan 8.230 nan 0.000 0.477 31 R N 2.049 122.569 120.500 0.033 0.000 2.387 31 R HA 0.581 4.922 4.340 0.002 0.000 0.314 31 R C -0.543 175.778 176.300 0.034 0.000 0.958 31 R CA -0.670 55.447 56.100 0.028 0.000 0.846 31 R CB 1.803 32.125 30.300 0.038 0.000 1.147 31 R HN 0.725 nan 8.270 nan 0.000 0.447 32 A N 3.076 125.885 122.820 -0.018 0.000 2.388 32 A HA 0.258 4.579 4.320 0.002 0.000 0.257 32 A C -0.597 176.948 177.584 -0.064 0.000 1.095 32 A CA -0.447 51.531 52.037 -0.098 0.000 0.791 32 A CB 0.072 18.961 19.000 -0.185 0.000 1.029 32 A HN 0.696 nan 8.150 nan 0.000 0.489 33 Y N 1.026 121.317 120.300 -0.015 0.000 2.480 33 Y HA 0.473 5.024 4.550 0.001 0.000 0.341 33 Y C 0.733 176.603 175.900 -0.050 0.000 1.031 33 Y CA -0.548 57.530 58.100 -0.036 0.000 1.295 33 Y CB -0.507 37.925 38.460 -0.047 0.000 1.162 33 Y HN 0.580 nan 8.280 nan 0.000 0.523 34 T N 1.973 116.526 114.554 -0.002 0.000 2.895 34 T HA 0.754 5.105 4.350 0.002 0.000 0.283 34 T C -0.222 174.403 174.700 -0.126 0.000 1.014 34 T CA -0.527 61.529 62.100 -0.074 0.000 1.037 34 T CB 1.467 70.289 68.868 -0.076 0.000 1.006 34 T HN 1.055 nan 8.240 nan 0.000 0.468 35 V N -1.149 118.651 119.914 -0.189 0.000 3.102 35 V HA 0.620 4.741 4.120 0.002 0.000 0.312 35 V C -0.766 175.084 176.094 -0.407 0.000 1.135 35 V CA -1.312 60.724 62.300 -0.439 0.000 1.022 35 V CB 1.629 33.182 31.823 -0.450 0.000 1.056 35 V HN 0.849 nan 8.190 nan 0.000 0.436 36 D N 1.341 121.355 120.400 -0.644 0.000 2.472 36 D HA 0.292 4.933 4.640 0.002 0.000 0.237 36 D C 1.336 177.570 176.300 -0.111 0.000 1.141 36 D CA 0.918 54.726 54.000 -0.321 0.000 0.875 36 D CB 1.635 42.270 40.800 -0.275 0.000 1.192 36 D HN 0.968 nan 8.370 nan 0.000 0.450 37 A N 2.468 125.276 122.820 -0.020 0.000 1.927 37 A HA -0.264 4.057 4.320 0.002 0.000 0.220 37 A C 2.132 179.786 177.584 0.117 0.000 1.185 37 A CA 2.519 54.579 52.037 0.038 0.000 0.639 37 A CB -0.701 18.316 19.000 0.028 0.000 0.820 37 A HN 0.616 nan 8.150 nan 0.000 0.451 38 S N -1.870 113.936 115.700 0.178 0.000 2.419 38 S HA -0.204 4.267 4.470 0.002 0.000 0.233 38 S C 1.582 176.383 174.600 0.336 0.000 1.016 38 S CA 1.263 59.605 58.200 0.236 0.000 0.974 38 S CB -0.735 62.612 63.200 0.246 0.000 0.786 38 S HN 0.669 nan 8.310 nan 0.000 0.492 39 W N 1.573 122.911 121.300 0.064 0.000 2.421 39 W HA 0.307 4.969 4.660 0.004 0.000 0.270 39 W C 1.564 178.104 176.519 0.035 0.000 1.233 39 W CA 0.014 57.401 57.345 0.070 0.000 1.226 39 W CB -0.558 28.951 29.460 0.081 0.000 1.121 39 W HN 0.317 nan 8.180 nan 0.000 0.579 40 L N -0.087 121.278 121.223 0.237 0.000 2.857 40 L HA 0.210 4.551 4.340 0.002 0.000 0.249 40 L C 0.544 177.430 176.870 0.026 0.000 1.172 40 L CA -0.159 54.743 54.840 0.103 0.000 0.980 40 L CB -0.188 41.915 42.059 0.074 0.000 1.299 40 L HN -0.337 nan 8.230 nan 0.000 0.535 41 Q N 2.169 121.998 119.800 0.047 0.000 2.361 41 Q HA 0.281 4.621 4.340 0.002 0.000 0.250 41 Q C -2.389 173.570 176.000 -0.069 0.000 1.023 41 Q CA -1.852 53.953 55.803 0.003 0.000 0.915 41 Q CB 0.973 29.744 28.738 0.055 0.000 1.238 41 Q HN -0.058 nan 8.270 nan 0.000 0.451 42 P HA 0.042 nan 4.420 nan 0.000 0.267 42 P C -0.979 176.280 177.300 -0.067 0.000 1.200 42 P CA 0.344 63.222 63.100 -0.371 0.000 0.772 42 P CB 0.502 31.961 31.700 -0.401 0.000 0.855 43 M N 0.335 119.974 119.600 0.065 0.000 2.531 43 M HA 0.804 5.285 4.480 0.002 0.000 0.286 43 M C -0.962 175.442 176.300 0.174 0.000 1.232 43 M CA -1.295 54.077 55.300 0.121 0.000 0.877 43 M CB 2.286 34.951 32.600 0.108 0.000 1.726 43 M HN 0.177 nan 8.290 nan 0.000 0.463 44 A N 1.464 124.355 122.820 0.117 0.000 2.406 44 A HA 0.673 4.994 4.320 0.002 0.000 0.243 44 A C -2.464 175.171 177.584 0.085 0.000 1.082 44 A CA -1.155 50.934 52.037 0.087 0.000 0.786 44 A CB -0.881 18.165 19.000 0.076 0.000 1.029 44 A HN 0.644 nan 8.150 nan 0.000 0.495 45 P HA 0.175 nan 4.420 nan 0.000 0.262 45 P C -0.865 176.637 177.300 0.338 0.000 1.182 45 P CA 0.286 63.477 63.100 0.151 0.000 0.761 45 P CB 0.239 31.922 31.700 -0.027 0.000 0.795 46 L N 3.500 124.895 121.223 0.286 0.000 2.319 46 L HA 0.351 4.692 4.340 0.002 0.000 0.281 46 L C -0.125 176.730 176.870 -0.026 0.000 1.005 46 L CA -0.478 54.449 54.840 0.146 0.000 0.828 46 L CB 1.349 43.421 42.059 0.022 0.000 1.227 46 L HN 0.259 nan 8.230 nan 0.000 0.415 47 Q N 3.651 123.214 119.800 -0.394 0.000 2.296 47 Q HA 0.210 4.551 4.340 0.002 0.000 0.262 47 Q C 0.186 175.906 176.000 -0.468 0.000 0.981 47 Q CA -0.186 54.996 55.803 -1.034 0.000 0.905 47 Q CB 0.928 28.813 28.738 -1.421 0.000 1.186 47 Q HN 0.769 nan 8.270 nan 0.000 0.399 48 I N 1.784 122.100 120.570 -0.423 0.000 2.947 48 I HA 0.282 4.453 4.170 0.002 0.000 0.263 48 I C 0.722 176.746 176.117 -0.154 0.000 1.130 48 I CA 0.698 61.898 61.300 -0.166 0.000 1.448 48 I CB -0.812 37.108 38.000 -0.134 0.000 1.222 48 I HN 0.633 nan 8.210 nan 0.000 0.453 49 A N 0.114 122.800 122.820 -0.224 0.000 2.524 49 A HA 0.435 4.756 4.320 0.002 0.000 0.289 49 A C 0.337 177.767 177.584 -0.256 0.000 1.248 49 A CA -0.290 51.641 52.037 -0.177 0.000 0.712 49 A CB 0.337 19.291 19.000 -0.077 0.000 1.312 49 A HN 0.060 nan 8.150 nan 0.000 0.441 50 D N -0.345 119.906 120.400 -0.248 0.000 2.172 50 D HA -0.140 4.501 4.640 0.002 0.000 0.196 50 D C 0.829 176.874 176.300 -0.425 0.000 0.999 50 D CA 2.427 56.189 54.000 -0.396 0.000 0.856 50 D CB -0.126 40.343 40.800 -0.550 0.000 0.934 50 D HN 0.692 nan 8.370 nan 0.000 0.453 51 H N -2.444 116.677 119.070 0.085 0.000 3.058 51 H HA 0.286 4.843 4.556 0.002 0.000 0.266 51 H C -0.367 175.106 175.328 0.243 0.000 1.135 51 H CA -0.062 56.100 56.048 0.190 0.000 1.174 51 H CB 0.984 30.836 29.762 0.150 0.000 1.581 51 H HN -0.173 nan 8.280 nan 0.000 0.553 52 T N 0.703 115.356 114.554 0.166 0.000 2.812 52 T HA 0.255 4.606 4.350 0.002 0.000 0.282 52 T C -1.218 173.428 174.700 -0.091 0.000 0.990 52 T CA -0.594 61.612 62.100 0.176 0.000 0.960 52 T CB 1.128 70.159 68.868 0.272 0.000 0.948 52 T HN 0.174 nan 8.240 nan 0.000 0.438 53 W N 1.901 123.192 121.300 -0.016 0.000 2.883 53 W HA 0.540 5.201 4.660 0.001 0.000 0.335 53 W C -0.212 176.207 176.519 -0.167 0.000 1.083 53 W CA -0.987 56.310 57.345 -0.081 0.000 1.233 53 W CB 1.396 30.812 29.460 -0.073 0.000 1.412 53 W HN 0.435 nan 8.180 nan 0.000 0.490 54 Q N 3.991 123.755 119.800 -0.060 0.000 2.295 54 Q HA 0.351 4.692 4.340 0.002 0.000 0.259 54 Q C -0.038 175.885 176.000 -0.129 0.000 0.976 54 Q CA 0.382 56.028 55.803 -0.262 0.000 0.923 54 Q CB 0.530 28.850 28.738 -0.696 0.000 1.185 54 Q HN 0.620 nan 8.270 nan 0.000 0.410 55 I N 1.038 121.535 120.570 -0.122 0.000 4.050 55 I HA 0.578 4.749 4.170 0.002 0.000 0.327 55 I C 0.612 176.694 176.117 -0.058 0.000 1.473 55 I CA -0.540 60.705 61.300 -0.093 0.000 1.124 55 I CB 0.664 38.588 38.000 -0.126 0.000 1.129 55 I HN 0.531 nan 8.210 nan 0.000 0.428 56 G N 1.658 110.436 108.800 -0.037 0.000 2.928 56 G HA2 0.493 4.454 3.960 0.002 0.000 0.163 56 G HA3 0.493 4.454 3.960 0.002 0.000 0.163 56 G C 0.123 175.131 174.900 0.180 0.000 1.573 56 G CA 0.581 45.725 45.100 0.074 0.000 1.084 56 G HN 0.380 nan 8.290 nan 0.000 0.569 68 D N 0.526 121.013 120.400 0.146 0.000 2.513 68 D HA 0.296 4.937 4.640 0.002 0.000 0.222 68 D C -0.600 175.577 176.300 -0.204 0.000 1.210 68 D CA 0.320 54.312 54.000 -0.012 0.000 0.825 68 D CB 1.098 41.899 40.800 0.001 0.000 1.037 68 D HN 0.040 nan 8.370 nan 0.000 0.506 69 L N 0.602 121.798 121.223 -0.045 0.000 2.409 69 L HA 0.330 4.671 4.340 0.002 0.000 0.272 69 L C -0.028 176.885 176.870 0.071 0.000 0.980 69 L CA -0.507 54.273 54.840 -0.100 0.000 0.826 69 L CB 2.480 44.448 42.059 -0.151 0.000 1.268 69 L HN -0.300 nan 8.230 nan 0.000 0.407 70 T N 2.391 117.008 114.554 0.104 0.000 2.884 70 T HA 0.550 4.901 4.350 0.002 0.000 0.298 70 T C -0.000 174.698 174.700 -0.003 0.000 0.998 70 T CA -0.266 61.893 62.100 0.099 0.000 1.124 70 T CB 1.111 70.076 68.868 0.161 0.000 0.931 70 T HN 0.645 nan 8.240 nan 0.000 0.531 71 A N 3.968 126.728 122.820 -0.101 0.000 2.476 71 A HA 0.624 4.945 4.320 0.002 0.000 0.280 71 A C -0.795 176.679 177.584 -0.184 0.000 1.081 71 A CA -0.706 51.260 52.037 -0.119 0.000 0.753 71 A CB 0.751 19.709 19.000 -0.070 0.000 1.248 71 A HN 0.791 nan 8.150 nan 0.000 0.424 72 L N 2.646 123.723 121.223 -0.243 0.000 2.282 72 L HA 0.541 4.882 4.340 0.002 0.000 0.288 72 L C -0.597 176.179 176.870 -0.156 0.000 1.033 72 L CA -0.839 53.874 54.840 -0.211 0.000 0.807 72 L CB 1.582 43.483 42.059 -0.263 0.000 1.209 72 L HN 0.680 nan 8.230 nan 0.000 0.423 73 L N 4.806 125.993 121.223 -0.059 0.000 2.296 73 L HA 0.535 4.876 4.340 0.002 0.000 0.286 73 L C -0.628 176.270 176.870 0.048 0.000 1.023 73 L CA -0.198 54.615 54.840 -0.045 0.000 0.812 73 L CB 1.708 43.743 42.059 -0.041 0.000 1.223 73 L HN 0.254 nan 8.230 nan 0.000 0.421 74 V N 5.150 125.048 119.914 -0.026 0.000 2.378 74 V HA 0.430 4.551 4.120 0.002 0.000 0.288 74 V C -0.342 175.781 176.094 0.049 0.000 1.016 74 V CA -0.623 61.711 62.300 0.057 0.000 0.840 74 V CB 1.256 33.071 31.823 -0.013 0.000 0.994 74 V HN 0.734 nan 8.190 nan 0.000 0.431 75 Q N 3.081 122.956 119.800 0.125 0.000 2.331 75 Q HA 0.528 4.869 4.340 0.002 0.000 0.257 75 Q C 0.291 176.278 176.000 -0.021 0.000 0.957 75 Q CA -0.346 55.490 55.803 0.054 0.000 0.923 75 Q CB 1.900 30.692 28.738 0.089 0.000 1.212 75 Q HN 0.914 nan 8.270 nan 0.000 0.443 76 T N -1.385 113.130 114.554 -0.064 0.000 2.937 76 T HA 0.422 4.773 4.350 0.002 0.000 0.283 76 T C -1.920 172.721 174.700 -0.098 0.000 1.012 76 T CA -2.087 59.940 62.100 -0.123 0.000 0.997 76 T CB 1.147 69.973 68.868 -0.070 0.000 1.136 76 T HN 0.162 nan 8.240 nan 0.000 0.551 77 P HA 0.093 nan 4.420 nan 0.000 0.220 77 P C 0.103 177.376 177.300 -0.045 0.000 1.148 77 P CA 0.863 63.926 63.100 -0.062 0.000 0.803 77 P CB 0.048 31.715 31.700 -0.056 0.000 0.782 78 D N -0.556 119.817 120.400 -0.045 0.000 2.894 78 D HA 0.419 5.060 4.640 0.002 0.000 0.273 78 D C 0.886 177.160 176.300 -0.043 0.000 1.328 78 D CA 0.261 54.239 54.000 -0.037 0.000 0.845 78 D CB 0.066 40.849 40.800 -0.028 0.000 1.072 78 D HN 0.055 nan 8.370 nan 0.000 0.484 79 G N 0.099 108.869 108.800 -0.050 0.000 2.603 79 G HA2 0.270 4.231 3.960 0.002 0.000 0.686 79 G HA3 0.270 4.231 3.960 0.002 0.000 0.686 79 G C -0.803 174.057 174.900 -0.068 0.000 1.286 79 G CA -0.562 44.503 45.100 -0.059 0.000 0.871 79 G HN 0.412 nan 8.290 nan 0.000 0.568 80 A N -1.052 121.717 122.820 -0.085 0.000 2.311 80 A HA 0.935 5.256 4.320 0.002 0.000 0.334 80 A C -0.088 177.404 177.584 -0.154 0.000 1.139 80 A CA -0.212 51.764 52.037 -0.101 0.000 0.830 80 A CB 1.952 20.891 19.000 -0.101 0.000 1.234 80 A HN 1.932 nan 8.150 nan 0.000 0.483 81 V N 1.488 121.282 119.914 -0.200 0.000 2.604 81 V HA 0.467 4.588 4.120 0.002 0.000 0.305 81 V C -0.809 175.093 176.094 -0.320 0.000 1.043 81 V CA -0.492 61.603 62.300 -0.342 0.000 0.888 81 V CB 1.413 32.880 31.823 -0.593 0.000 0.995 81 V HN 0.802 nan 8.190 nan 0.000 0.429 82 L N 5.899 126.933 121.223 -0.316 0.000 2.307 82 L HA 0.682 5.023 4.340 0.002 0.000 0.284 82 L C -0.981 175.692 176.870 -0.327 0.000 1.023 82 L CA -0.044 54.634 54.840 -0.270 0.000 0.810 82 L CB 1.382 43.326 42.059 -0.191 0.000 1.231 82 L HN 0.543 nan 8.230 nan 0.000 0.423 83 L N 5.371 126.410 121.223 -0.307 0.000 2.295 83 L HA 0.595 4.936 4.340 0.002 0.000 0.281 83 L C -0.834 175.973 176.870 -0.105 0.000 1.018 83 L CA -0.382 54.309 54.840 -0.248 0.000 0.841 83 L CB 0.999 42.895 42.059 -0.272 0.000 1.218 83 L HN 0.628 nan 8.230 nan 0.000 0.424 84 D N 2.237 122.623 120.400 -0.023 0.000 10.788 84 D HA -0.111 4.530 4.640 0.002 0.000 0.346 84 D C 0.605 176.889 176.300 -0.027 0.000 3.133 84 D CA 1.307 55.324 54.000 0.029 0.000 2.671 84 D CB -0.020 40.868 40.800 0.147 0.000 1.209 84 D HN 0.766 nan 8.370 nan 0.000 0.941 85 G N -0.161 108.627 108.800 -0.019 0.000 3.342 85 G HA2 0.592 4.553 3.960 0.002 0.000 0.252 85 G HA3 0.592 4.553 3.960 0.002 0.000 0.252 85 G C 0.859 175.750 174.900 -0.015 0.000 1.011 85 G CA 1.150 46.234 45.100 -0.028 0.000 0.869 85 G HN 1.286 nan 8.290 nan 0.000 0.514 86 G N 0.712 109.499 108.800 -0.022 0.000 2.498 86 G HA2 -0.234 3.727 3.960 0.002 0.000 0.245 86 G HA3 -0.234 3.727 3.960 0.002 0.000 0.245 86 G C 0.357 175.211 174.900 -0.076 0.000 1.204 86 G CA 0.076 45.144 45.100 -0.053 0.000 0.933 86 G HN 0.256 nan 8.290 nan 0.000 0.574 90 Q N 0.380 120.202 119.800 0.037 0.000 2.444 90 Q HA 0.157 4.498 4.340 0.002 0.000 0.206 90 Q C 1.210 177.234 176.000 0.040 0.000 0.948 90 Q CA 0.725 56.545 55.803 0.028 0.000 0.946 90 Q CB -0.122 28.623 28.738 0.011 0.000 1.027 90 Q HN 0.452 nan 8.270 nan 0.000 0.513 91 M N 0.241 119.872 119.600 0.051 0.000 2.561 91 M HA 0.165 4.646 4.480 0.002 0.000 0.238 91 M C 1.950 178.299 176.300 0.082 0.000 1.131 91 M CA 0.515 55.865 55.300 0.083 0.000 1.046 91 M CB 0.067 32.723 32.600 0.092 0.000 1.532 91 M HN 0.303 nan 8.290 nan 0.000 0.497 92 A N 0.351 123.198 122.820 0.045 0.000 1.873 92 A HA -0.193 4.128 4.320 0.002 0.000 0.218 92 A C 2.291 179.884 177.584 0.015 0.000 1.193 92 A CA 2.447 54.496 52.037 0.021 0.000 0.629 92 A CB -0.844 18.165 19.000 0.014 0.000 0.826 92 A HN 0.429 nan 8.150 nan 0.000 0.447 93 S N -1.531 114.188 115.700 0.032 0.000 2.383 93 S HA -0.148 4.323 4.470 0.002 0.000 0.227 93 S C 1.876 176.496 174.600 0.033 0.000 1.026 93 S CA 1.454 59.667 58.200 0.022 0.000 0.981 93 S CB -0.507 62.709 63.200 0.028 0.000 0.818 93 S HN 0.862 nan 8.310 nan 0.000 0.472 94 H N 1.906 120.965 119.070 -0.018 0.000 2.319 94 H HA 0.018 4.575 4.556 0.002 0.000 0.299 94 H C 1.808 177.115 175.328 -0.034 0.000 1.092 94 H CA 1.649 57.685 56.048 -0.020 0.000 1.302 94 H CB -0.533 29.223 29.762 -0.010 0.000 1.373 94 H HN 0.272 nan 8.280 nan 0.000 0.497 95 L N -0.231 120.876 121.223 -0.194 0.000 2.012 95 L HA -0.204 4.137 4.340 0.002 0.000 0.210 95 L C 2.671 179.417 176.870 -0.207 0.000 1.073 95 L CA 1.384 56.081 54.840 -0.239 0.000 0.748 95 L CB -0.556 41.437 42.059 -0.109 0.000 0.891 95 L HN 0.307 nan 8.230 nan 0.000 0.431 96 L N -0.612 120.531 121.223 -0.132 0.000 2.083 96 L HA -0.224 4.117 4.340 0.002 0.000 0.209 96 L C 2.257 179.052 176.870 -0.125 0.000 1.083 96 L CA 0.986 55.759 54.840 -0.111 0.000 0.752 96 L CB -0.682 41.334 42.059 -0.071 0.000 0.899 96 L HN 0.289 nan 8.230 nan 0.000 0.433 97 D N -0.066 120.255 120.400 -0.132 0.000 2.117 97 D HA -0.158 4.483 4.640 0.002 0.000 0.197 97 D C 1.979 178.178 176.300 -0.169 0.000 0.987 97 D CA 1.067 54.994 54.000 -0.121 0.000 0.829 97 D CB -0.253 40.501 40.800 -0.078 0.000 0.961 97 D HN 0.235 nan 8.370 nan 0.000 0.460 98 N N 0.053 118.594 118.700 -0.264 0.000 2.188 98 N HA -0.029 4.712 4.740 0.002 0.000 0.184 98 N C 1.905 177.274 175.510 -0.235 0.000 1.018 98 N CA 0.511 53.403 53.050 -0.264 0.000 0.858 98 N CB -0.203 38.079 38.487 -0.341 0.000 0.989 98 N HN 0.230 nan 8.380 nan 0.000 0.426 99 M N 0.311 119.784 119.600 -0.212 0.000 2.086 99 M HA -0.166 4.315 4.480 0.002 0.000 0.261 99 M C 1.984 178.180 176.300 -0.173 0.000 1.067 99 M CA 1.399 56.586 55.300 -0.189 0.000 1.116 99 M CB -0.106 32.401 32.600 -0.154 0.000 1.348 99 M HN -0.112 nan 8.290 nan 0.000 0.407 100 K N 0.837 121.150 120.400 -0.144 0.000 2.063 100 K HA -0.073 4.248 4.320 0.002 0.000 0.208 100 K C 1.801 178.320 176.600 -0.134 0.000 1.048 100 K CA 1.833 58.048 56.287 -0.120 0.000 0.928 100 K CB -0.670 31.774 32.500 -0.093 0.000 0.713 100 K HN 0.302 nan 8.250 nan 0.000 0.442 101 A N 0.613 123.342 122.820 -0.152 0.000 2.024 101 A HA -0.157 4.164 4.320 0.002 0.000 0.220 101 A C 1.784 179.232 177.584 -0.227 0.000 1.164 101 A CA 1.472 53.411 52.037 -0.165 0.000 0.643 101 A CB -0.332 18.571 19.000 -0.161 0.000 0.806 101 A HN 0.203 nan 8.150 nan 0.000 0.451 102 R N -1.607 118.724 120.500 -0.281 0.000 2.334 102 R HA 0.162 4.503 4.340 0.002 0.000 0.216 102 R C 1.160 177.314 176.300 -0.243 0.000 0.905 102 R CA 0.732 56.608 56.100 -0.373 0.000 1.064 102 R CB -0.187 29.821 30.300 -0.486 0.000 1.046 102 R HN 0.805 nan 8.270 nan 0.000 0.508 103 G N 1.007 109.704 108.800 -0.172 0.000 2.137 103 G HA2 -0.233 3.728 3.960 0.002 0.000 0.237 103 G HA3 -0.233 3.728 3.960 0.002 0.000 0.237 103 G C -0.053 174.782 174.900 -0.107 0.000 1.002 103 G CA 0.116 45.144 45.100 -0.119 0.000 0.702 103 G HN 0.138 nan 8.290 nan 0.000 0.515 104 V N 2.225 122.064 119.914 -0.125 0.000 2.328 104 V HA 0.617 4.738 4.120 0.002 0.000 0.278 104 V C 1.034 177.071 176.094 -0.096 0.000 1.021 104 V CA 0.030 62.266 62.300 -0.108 0.000 0.838 104 V CB 1.083 32.831 31.823 -0.124 0.000 0.999 104 V HN 0.703 nan 8.190 nan 0.000 0.447 105 T N 3.158 117.665 114.554 -0.078 0.000 2.849 105 T HA 0.327 4.677 4.350 0.002 0.000 0.284 105 T C -1.645 173.014 174.700 -0.068 0.000 1.004 105 T CA -1.732 60.327 62.100 -0.068 0.000 1.021 105 T CB 1.496 70.331 68.868 -0.056 0.000 1.013 105 T HN 0.362 nan 8.240 nan 0.000 0.527 106 P HA -0.076 nan 4.420 nan 0.000 0.216 106 P C 1.555 178.822 177.300 -0.055 0.000 1.150 106 P CA 0.935 64.000 63.100 -0.058 0.000 0.843 106 P CB 0.036 31.707 31.700 -0.049 0.000 0.787 107 R N -0.359 120.112 120.500 -0.049 0.000 2.189 107 R HA -0.115 4.226 4.340 0.002 0.000 0.223 107 R C 1.215 177.484 176.300 -0.052 0.000 1.092 107 R CA 1.303 57.376 56.100 -0.046 0.000 0.989 107 R CB -0.401 29.876 30.300 -0.039 0.000 0.876 107 R HN 0.090 nan 8.270 nan 0.000 0.457 108 D N 0.175 120.539 120.400 -0.059 0.000 2.289 108 D HA -0.071 4.570 4.640 0.002 0.000 0.207 108 D C 0.058 176.313 176.300 -0.075 0.000 0.966 108 D CA 0.367 54.329 54.000 -0.063 0.000 0.868 108 D CB 0.031 40.791 40.800 -0.067 0.000 0.943 108 D HN 0.094 nan 8.370 nan 0.000 0.514 109 L N 2.033 123.207 121.223 -0.082 0.000 2.456 109 L HA 0.090 4.431 4.340 0.002 0.000 0.277 109 L C 1.194 178.006 176.870 -0.096 0.000 1.124 109 L CA 0.300 55.081 54.840 -0.098 0.000 0.880 109 L CB 0.350 42.350 42.059 -0.099 0.000 1.192 109 L HN -0.204 nan 8.230 nan 0.000 0.463 110 R N 4.040 124.474 120.500 -0.111 0.000 2.195 110 R HA 0.313 4.654 4.340 0.002 0.000 0.197 110 R C -0.654 175.568 176.300 -0.129 0.000 0.990 110 R CA -0.028 56.009 56.100 -0.105 0.000 1.048 110 R CB 0.264 30.506 30.300 -0.098 0.000 0.997 110 R HN 0.461 nan 8.270 nan 0.000 0.502 111 L N 0.723 121.839 121.223 -0.179 0.000 2.482 111 L HA 0.491 4.832 4.340 0.002 0.000 0.263 111 L C -1.553 175.153 176.870 -0.273 0.000 0.957 111 L CA -0.533 54.170 54.840 -0.229 0.000 0.836 111 L CB 2.132 44.011 42.059 -0.299 0.000 1.324 111 L HN -0.094 nan 8.230 nan 0.000 0.406 112 I N 5.620 126.046 120.570 -0.239 0.000 2.406 112 I HA 0.471 4.642 4.170 0.002 0.000 0.290 112 I C -0.755 175.194 176.117 -0.280 0.000 0.999 112 I CA -0.510 60.647 61.300 -0.238 0.000 1.124 112 I CB 1.591 39.506 38.000 -0.141 0.000 1.289 112 I HN 0.462 nan 8.210 nan 0.000 0.441 113 L N 6.676 127.667 121.223 -0.386 0.000 2.322 113 L HA 0.679 5.020 4.340 0.002 0.000 0.269 113 L C -0.755 176.010 176.870 -0.176 0.000 1.012 113 L CA -0.857 53.713 54.840 -0.451 0.000 0.815 113 L CB 2.045 43.434 42.059 -1.117 0.000 1.295 113 L HN 0.407 nan 8.230 nan 0.000 0.438 114 L N -0.067 121.200 121.223 0.073 0.000 2.388 114 L HA 0.377 4.718 4.340 0.002 0.000 0.264 114 L C 0.785 177.854 176.870 0.331 0.000 0.998 114 L CA -0.369 54.571 54.840 0.165 0.000 0.817 114 L CB 2.357 44.483 42.059 0.111 0.000 1.338 114 L HN 0.803 nan 8.230 nan 0.000 0.414 115 S N -0.013 115.805 115.700 0.196 0.000 2.329 115 S HA 0.001 4.472 4.470 0.002 0.000 0.215 115 S C 0.438 175.109 174.600 0.118 0.000 1.031 115 S CA 0.622 58.871 58.200 0.083 0.000 0.985 115 S CB -0.252 62.830 63.200 -0.196 0.000 0.917 115 S HN 0.808 nan 8.310 nan 0.000 0.441 116 H N -1.375 117.689 119.070 -0.009 0.000 3.016 116 H HA 0.670 5.227 4.556 0.001 0.000 0.362 116 H C -1.018 174.357 175.328 0.077 0.000 1.233 116 H CA -0.558 55.498 56.048 0.014 0.000 1.124 116 H CB 1.308 31.067 29.762 -0.004 0.000 1.850 116 H HN 0.264 nan 8.280 nan 0.000 0.549 117 A N 2.369 125.280 122.820 0.153 0.000 3.019 117 A HA 0.151 4.472 4.320 0.002 0.000 0.262 117 A C -0.200 177.579 177.584 0.327 0.000 1.509 117 A CA -0.277 51.871 52.037 0.186 0.000 1.159 117 A CB -1.476 17.662 19.000 0.230 0.000 1.042 117 A HN 0.700 nan 8.150 nan 0.000 0.641 118 H N -1.343 117.852 119.070 0.208 0.000 2.495 118 H HA 0.411 4.968 4.556 0.002 0.000 0.350 118 H C 1.561 176.742 175.328 -0.245 0.000 1.202 118 H CA -0.357 55.800 56.048 0.182 0.000 1.322 118 H CB 1.528 31.536 29.762 0.410 0.000 1.544 118 H HN 0.374 nan 8.280 nan 0.000 0.565 119 A N 1.212 123.938 122.820 -0.156 0.000 2.024 119 A HA -0.197 4.124 4.320 0.002 0.000 0.220 119 A C 1.599 179.019 177.584 -0.275 0.000 1.164 119 A CA 1.816 53.613 52.037 -0.400 0.000 0.643 119 A CB -0.342 18.560 19.000 -0.163 0.000 0.806 119 A HN 0.864 nan 8.150 nan 0.000 0.451 120 D N -2.072 118.174 120.400 -0.257 0.000 2.340 120 D HA -0.063 4.578 4.640 0.002 0.000 0.220 120 D C 0.994 176.839 176.300 -0.760 0.000 1.039 120 D CA 0.789 54.575 54.000 -0.356 0.000 0.866 120 D CB -0.439 40.244 40.800 -0.196 0.000 0.913 120 D HN 0.662 nan 8.370 nan 0.000 0.523 121 H N -0.458 118.504 119.070 -0.180 0.000 3.067 121 H HA 0.427 4.984 4.556 0.002 0.000 0.241 121 H C 1.107 176.316 175.328 -0.199 0.000 0.961 121 H CA 0.587 56.509 56.048 -0.210 0.000 1.123 121 H CB 0.590 30.164 29.762 -0.314 0.000 1.448 121 H HN 0.245 nan 8.280 nan 0.000 0.457 122 A N 1.118 123.808 122.820 -0.217 0.000 2.390 122 A HA 0.345 4.666 4.320 0.002 0.000 0.232 122 A C 2.292 179.654 177.584 -0.370 0.000 1.233 122 A CA 0.628 52.523 52.037 -0.238 0.000 0.907 122 A CB -0.351 18.544 19.000 -0.176 0.000 0.967 122 A HN 0.319 nan 8.150 nan 0.000 0.512 123 G N 1.938 110.485 108.800 -0.422 0.000 2.513 123 G HA2 -0.204 3.757 3.960 0.002 0.000 0.219 123 G HA3 -0.204 3.757 3.960 0.002 0.000 0.219 123 G C -0.172 174.715 174.900 -0.022 0.000 1.160 123 G CA 1.576 46.509 45.100 -0.279 0.000 0.767 123 G HN 0.535 nan 8.290 nan 0.000 0.571 124 P HA 0.223 nan 4.420 nan 0.000 0.261 124 P C 1.512 178.829 177.300 0.028 0.000 1.352 124 P CA -0.093 63.021 63.100 0.024 0.000 0.891 124 P CB 0.631 32.337 31.700 0.010 0.000 1.383 125 V N 1.092 121.027 119.914 0.035 0.000 2.343 125 V HA -0.240 3.881 4.120 0.002 0.000 0.247 125 V C 2.789 178.911 176.094 0.047 0.000 1.051 125 V CA 2.368 64.689 62.300 0.034 0.000 1.036 125 V CB -1.484 30.367 31.823 0.047 0.000 0.654 125 V HN 0.142 nan 8.190 nan 0.000 0.451 126 A N -0.342 122.529 122.820 0.084 0.000 1.883 126 A HA -0.312 4.008 4.320 0.002 0.000 0.217 126 A C 2.304 179.910 177.584 0.036 0.000 1.186 126 A CA 2.218 54.292 52.037 0.062 0.000 0.624 126 A CB -0.573 18.474 19.000 0.078 0.000 0.822 126 A HN 0.636 nan 8.150 nan 0.000 0.444 127 E N -0.267 119.956 120.200 0.039 0.000 2.077 127 E HA -0.158 4.193 4.350 0.002 0.000 0.193 127 E C 1.947 178.551 176.600 0.005 0.000 0.989 127 E CA 1.068 57.481 56.400 0.022 0.000 0.800 127 E CB -0.213 29.502 29.700 0.026 0.000 0.746 127 E HN 0.631 nan 8.360 nan 0.000 0.452 128 L N 0.639 121.861 121.223 -0.000 0.000 2.083 128 L HA -0.195 4.146 4.340 0.002 0.000 0.209 128 L C 2.598 179.454 176.870 -0.023 0.000 1.083 128 L CA 1.316 56.145 54.840 -0.019 0.000 0.752 128 L CB -0.297 41.743 42.059 -0.031 0.000 0.899 128 L HN 0.064 nan 8.230 nan 0.000 0.433 129 K N -0.152 120.239 120.400 -0.014 0.000 2.057 129 K HA -0.154 4.167 4.320 0.002 0.000 0.207 129 K C 2.232 178.823 176.600 -0.014 0.000 1.049 129 K CA 1.217 57.494 56.287 -0.017 0.000 0.931 129 K CB -0.156 32.339 32.500 -0.007 0.000 0.714 129 K HN 0.283 nan 8.250 nan 0.000 0.440 130 R N 0.520 121.016 120.500 -0.007 0.000 2.120 130 R HA -0.077 4.264 4.340 0.002 0.000 0.234 130 R C 1.985 178.277 176.300 -0.013 0.000 1.123 130 R CA 1.172 57.268 56.100 -0.007 0.000 0.975 130 R CB -0.067 30.232 30.300 -0.001 0.000 0.866 130 R HN 0.151 nan 8.270 nan 0.000 0.446 131 R N -0.004 120.486 120.500 -0.017 0.000 2.362 131 R HA 0.055 4.396 4.340 0.002 0.000 0.227 131 R C 0.396 176.678 176.300 -0.030 0.000 0.905 131 R CA 0.536 56.623 56.100 -0.021 0.000 1.067 131 R CB 0.878 31.166 30.300 -0.020 0.000 1.078 131 R HN 0.199 nan 8.270 nan 0.000 0.516 132 T N -5.510 109.024 114.554 -0.034 0.000 2.838 132 T HA 0.340 4.691 4.350 0.002 0.000 0.292 132 T C 1.042 175.717 174.700 -0.041 0.000 1.113 132 T CA -0.565 61.510 62.100 -0.042 0.000 1.008 132 T CB 1.788 70.624 68.868 -0.054 0.000 1.259 132 T HN -0.020 nan 8.240 nan 0.000 0.520 133 G N -0.070 108.702 108.800 -0.046 0.000 2.708 133 G HA2 0.360 4.321 3.960 0.002 0.000 0.210 133 G HA3 0.360 4.321 3.960 0.002 0.000 0.210 133 G C 0.686 175.555 174.900 -0.052 0.000 1.141 133 G CA 0.191 45.264 45.100 -0.046 0.000 0.788 133 G HN 1.222 nan 8.290 nan 0.000 0.531 134 A N 0.257 123.042 122.820 -0.059 0.000 2.440 134 A HA 0.563 4.884 4.320 0.002 0.000 0.251 134 A C 0.372 177.918 177.584 -0.063 0.000 1.089 134 A CA -0.059 51.934 52.037 -0.073 0.000 0.779 134 A CB 0.490 19.439 19.000 -0.085 0.000 1.022 134 A HN 0.316 nan 8.150 nan 0.000 0.492 135 K N 1.174 121.531 120.400 -0.072 0.000 2.156 135 K HA 0.615 4.935 4.320 0.002 0.000 0.250 135 K C -1.120 175.435 176.600 -0.074 0.000 0.955 135 K CA -0.718 55.534 56.287 -0.059 0.000 0.855 135 K CB 2.148 34.618 32.500 -0.050 0.000 1.101 135 K HN 0.411 nan 8.250 nan 0.000 0.434 136 V N 1.523 121.407 119.914 -0.050 0.000 2.483 136 V HA 0.534 4.655 4.120 0.002 0.000 0.295 136 V C -0.574 175.502 176.094 -0.031 0.000 1.035 136 V CA -0.727 61.543 62.300 -0.051 0.000 0.896 136 V CB 1.456 33.269 31.823 -0.017 0.000 0.986 136 V HN 0.899 nan 8.190 nan 0.000 0.447 137 A N 3.890 126.684 122.820 -0.043 0.000 2.331 137 A HA 1.003 5.324 4.320 0.002 0.000 0.320 137 A C -0.258 177.390 177.584 0.108 0.000 1.138 137 A CA -0.064 51.988 52.037 0.025 0.000 0.790 137 A CB 1.501 20.505 19.000 0.005 0.000 1.206 137 A HN 1.535 nan 8.150 nan 0.000 0.470 138 A N 2.351 125.260 122.820 0.148 0.000 2.610 138 A HA 0.695 5.016 4.320 0.002 0.000 0.291 138 A C -0.547 177.116 177.584 0.131 0.000 1.086 138 A CA -0.658 51.484 52.037 0.174 0.000 0.677 138 A CB 0.763 19.828 19.000 0.108 0.000 1.278 138 A HN 1.373 nan 8.150 nan 0.000 0.414 139 N N 0.598 119.330 118.700 0.052 0.000 2.354 139 N HA 0.443 5.184 4.740 0.002 0.000 0.246 139 N C 1.096 176.590 175.510 -0.027 0.000 1.285 139 N CA 0.228 53.264 53.050 -0.023 0.000 0.925 139 N CB 0.584 38.829 38.487 -0.405 0.000 1.174 139 N HN 0.957 nan 8.380 nan 0.000 0.478 140 A N 0.102 122.921 122.820 -0.002 0.000 1.908 140 A HA -0.187 4.134 4.320 0.002 0.000 0.218 140 A C 1.893 179.458 177.584 -0.030 0.000 1.181 140 A CA 1.266 53.304 52.037 0.002 0.000 0.627 140 A CB -0.703 18.309 19.000 0.021 0.000 0.818 140 A HN 0.761 nan 8.150 nan 0.000 0.445 141 E N 0.221 120.375 120.200 -0.076 0.000 2.058 141 E HA -0.131 4.220 4.350 0.002 0.000 0.194 141 E C 2.420 178.988 176.600 -0.053 0.000 0.997 141 E CA 1.508 57.857 56.400 -0.085 0.000 0.801 141 E CB -0.526 29.091 29.700 -0.138 0.000 0.746 141 E HN 0.575 nan 8.360 nan 0.000 0.450 142 S N 0.994 116.657 115.700 -0.061 0.000 2.356 142 S HA -0.153 4.318 4.470 0.002 0.000 0.223 142 S C 2.123 176.746 174.600 0.037 0.000 1.032 142 S CA 1.139 59.342 58.200 0.004 0.000 1.005 142 S CB -0.272 62.936 63.200 0.013 0.000 0.867 142 S HN 0.416 nan 8.310 nan 0.000 0.449 143 A N 1.161 123.997 122.820 0.026 0.000 1.892 143 A HA -0.102 4.219 4.320 0.002 0.000 0.218 143 A C 2.361 179.962 177.584 0.027 0.000 1.188 143 A CA 1.760 53.818 52.037 0.035 0.000 0.631 143 A CB -1.040 17.977 19.000 0.029 0.000 0.822 143 A HN 0.344 nan 8.150 nan 0.000 0.447 144 V N -0.545 119.376 119.914 0.012 0.000 2.295 144 V HA -0.224 3.897 4.120 0.002 0.000 0.246 144 V C 2.494 178.595 176.094 0.013 0.000 1.049 144 V CA 2.025 64.327 62.300 0.004 0.000 1.024 144 V CB -0.661 31.156 31.823 -0.011 0.000 0.648 144 V HN 0.591 nan 8.190 nan 0.000 0.447 145 L N -0.535 120.706 121.223 0.031 0.000 2.093 145 L HA -0.089 4.252 4.340 0.002 0.000 0.208 145 L C 2.138 179.055 176.870 0.078 0.000 1.085 145 L CA 1.746 56.624 54.840 0.063 0.000 0.755 145 L CB -0.664 41.458 42.059 0.105 0.000 0.904 145 L HN 0.288 nan 8.230 nan 0.000 0.435 146 L N -0.112 121.175 121.223 0.107 0.000 2.046 146 L HA -0.085 4.256 4.340 0.002 0.000 0.208 146 L C 2.412 179.300 176.870 0.031 0.000 1.077 146 L CA 2.056 56.978 54.840 0.138 0.000 0.747 146 L CB -0.935 41.210 42.059 0.145 0.000 0.896 146 L HN 0.268 nan 8.230 nan 0.000 0.432 147 A N -0.034 122.795 122.820 0.014 0.000 2.066 147 A HA -0.129 4.192 4.320 0.002 0.000 0.218 147 A C 2.110 179.669 177.584 -0.041 0.000 1.157 147 A CA 1.191 53.223 52.037 -0.008 0.000 0.670 147 A CB -0.599 18.401 19.000 0.000 0.000 0.804 147 A HN 0.651 nan 8.150 nan 0.000 0.453 148 R N -1.183 119.282 120.500 -0.057 0.000 2.466 148 R HA 0.360 4.701 4.340 0.002 0.000 0.279 148 R C 0.899 177.096 176.300 -0.172 0.000 0.976 148 R CA 0.494 56.545 56.100 -0.081 0.000 1.081 148 R CB -0.730 29.542 30.300 -0.047 0.000 1.215 148 R HN 0.542 nan 8.270 nan 0.000 0.546 149 G N 0.714 109.332 108.800 -0.302 0.000 2.283 149 G HA2 -0.261 3.700 3.960 0.002 0.000 0.280 149 G HA3 -0.261 3.700 3.960 0.002 0.000 0.280 149 G C 0.890 175.289 174.900 -0.835 0.000 1.029 149 G CA 0.420 45.080 45.100 -0.734 0.000 0.840 149 G HN 1.025 nan 8.290 nan 0.000 0.505 150 G N -1.836 106.738 108.800 -0.377 0.000 2.184 150 G HA2 0.014 3.975 3.960 0.002 0.000 0.264 150 G HA3 0.014 3.975 3.960 0.002 0.000 0.264 150 G C 0.990 175.900 174.900 0.018 0.000 0.975 150 G CA 1.466 46.562 45.100 -0.006 0.000 0.642 150 G HN 2.427 nan 8.290 nan 0.000 0.536 151 S N -0.405 115.266 115.700 -0.048 0.000 2.608 151 S HA 0.441 4.912 4.470 0.002 0.000 0.261 151 S C 0.566 175.178 174.600 0.020 0.000 1.314 151 S CA 0.901 59.098 58.200 -0.006 0.000 0.992 151 S CB 1.336 64.520 63.200 -0.026 0.000 0.935 151 S HN 1.458 nan 8.310 nan 0.000 0.564 152 D N -0.209 120.206 120.400 0.024 0.000 2.701 152 D HA -0.213 4.428 4.640 0.002 0.000 0.235 152 D C -0.572 175.743 176.300 0.025 0.000 1.155 152 D CA 1.160 55.169 54.000 0.015 0.000 0.649 152 D CB -1.800 38.997 40.800 -0.006 0.000 1.050 152 D HN 0.798 nan 8.370 nan 0.000 0.425 153 D N -0.775 119.671 120.400 0.076 0.000 2.414 153 D HA 0.095 4.736 4.640 0.002 0.000 0.242 153 D C 1.878 178.176 176.300 -0.003 0.000 1.129 153 D CA -0.253 53.821 54.000 0.123 0.000 0.885 153 D CB 0.537 41.513 40.800 0.293 0.000 1.198 153 D HN 0.240 nan 8.370 nan 0.000 0.437 154 L N 2.800 123.954 121.223 -0.115 0.000 2.187 154 L HA -0.184 4.157 4.340 0.002 0.000 0.213 154 L C 1.435 177.951 176.870 -0.591 0.000 1.100 154 L CA 0.981 55.595 54.840 -0.376 0.000 0.765 154 L CB -0.500 41.247 42.059 -0.519 0.000 0.904 154 L HN 0.638 nan 8.230 nan 0.000 0.437 155 H N -2.894 116.030 119.070 -0.242 0.000 2.926 155 H HA 0.143 4.700 4.556 0.002 0.000 0.249 155 H C 1.513 176.651 175.328 -0.317 0.000 0.963 155 H CA 0.342 56.137 56.048 -0.422 0.000 1.158 155 H CB 0.370 29.569 29.762 -0.939 0.000 1.445 155 H HN 0.215 nan 8.280 nan 0.000 0.452 156 F N 1.460 121.462 119.950 0.087 0.000 2.749 156 F HA 0.315 4.842 4.527 0.001 0.000 0.300 156 F C 1.648 177.463 175.800 0.026 0.000 1.103 156 F CA 0.556 58.591 58.000 0.058 0.000 1.342 156 F CB 0.190 39.199 39.000 0.014 0.000 1.098 156 F HN 0.169 nan 8.300 nan 0.000 0.586 161 G N 1.031 109.885 108.800 0.090 0.000 2.484 161 G HA2 0.037 3.998 3.960 0.002 0.000 0.218 161 G HA3 0.037 3.998 3.960 0.002 0.000 0.218 161 G C 1.020 175.921 174.900 0.002 0.000 1.130 161 G CA 0.432 45.582 45.100 0.084 0.000 0.784 161 G HN 0.416 nan 8.290 nan 0.000 0.543 162 I N 0.055 120.545 120.570 -0.133 0.000 2.956 162 I HA 0.359 4.530 4.170 0.002 0.000 0.311 162 I C -0.037 175.990 176.117 -0.151 0.000 1.436 162 I CA -0.877 60.148 61.300 -0.459 0.000 0.872 162 I CB 0.677 38.166 38.000 -0.852 0.000 2.099 162 I HN -0.096 nan 8.210 nan 0.000 0.624 163 T N 0.005 114.611 114.554 0.087 0.000 2.899 163 T HA 0.687 5.038 4.350 0.002 0.000 0.284 163 T C -0.396 174.474 174.700 0.283 0.000 1.004 163 T CA -0.195 61.965 62.100 0.101 0.000 1.043 163 T CB 1.549 70.446 68.868 0.049 0.000 1.013 163 T HN 0.552 nan 8.240 nan 0.000 0.518 164 Y N -1.880 118.492 120.300 0.119 0.000 2.689 164 Y HA 0.724 5.275 4.550 0.001 0.000 0.333 164 Y C -3.321 172.629 175.900 0.083 0.000 1.190 164 Y CA -3.380 54.800 58.100 0.132 0.000 1.063 164 Y CB -0.222 38.323 38.460 0.141 0.000 1.294 164 Y HN 0.423 nan 8.280 nan 0.000 0.466 165 P HA 0.126 nan 4.420 nan 0.000 0.263 165 P C -2.425 174.885 177.300 0.015 0.000 1.195 165 P CA -0.312 62.837 63.100 0.082 0.000 0.762 165 P CB 0.287 32.063 31.700 0.126 0.000 0.799 169 N N 0.269 118.985 118.700 0.027 0.000 2.443 169 N HA 0.606 5.347 4.740 0.002 0.000 0.295 169 N C -0.020 175.503 175.510 0.023 0.000 1.076 169 N CA -0.176 52.886 53.050 0.021 0.000 0.919 169 N CB 1.870 40.364 38.487 0.012 0.000 1.176 169 N HN 0.999 nan 8.380 nan 0.000 0.487 170 A N 0.742 123.577 122.820 0.025 0.000 2.354 170 A HA 0.164 4.485 4.320 0.002 0.000 0.269 170 A C 0.250 177.844 177.584 0.016 0.000 1.109 170 A CA -0.381 51.670 52.037 0.024 0.000 0.800 170 A CB 0.356 19.377 19.000 0.035 0.000 1.045 170 A HN 0.773 nan 8.150 nan 0.000 0.489 171 D N 0.133 120.539 120.400 0.009 0.000 2.355 171 D HA 0.062 4.703 4.640 0.002 0.000 0.206 171 D C 0.588 176.895 176.300 0.012 0.000 1.010 171 D CA 0.759 54.762 54.000 0.005 0.000 0.875 171 D CB 0.469 41.265 40.800 -0.008 0.000 0.966 171 D HN 0.583 nan 8.370 nan 0.000 0.512 172 R N 0.860 121.373 120.500 0.022 0.000 2.564 172 R HA 0.310 4.651 4.340 0.002 0.000 0.284 172 R C -1.566 174.771 176.300 0.060 0.000 1.031 172 R CA -0.549 55.573 56.100 0.036 0.000 0.904 172 R CB 1.749 32.069 30.300 0.033 0.000 1.199 172 R HN -0.228 nan 8.270 nan 0.000 0.443 173 I N 5.797 126.407 120.570 0.066 0.000 2.331 173 I HA 0.246 4.417 4.170 0.002 0.000 0.292 173 I C 0.333 176.521 176.117 0.118 0.000 0.998 173 I CA -0.598 60.755 61.300 0.087 0.000 1.267 173 I CB 1.398 39.439 38.000 0.070 0.000 1.386 173 I HN 0.434 nan 8.210 nan 0.000 0.476 174 V N 5.045 125.063 119.914 0.173 0.000 2.667 174 V HA 0.638 4.759 4.120 0.002 0.000 0.308 174 V C 0.021 176.280 176.094 0.275 0.000 1.048 174 V CA -0.870 61.556 62.300 0.212 0.000 0.928 174 V CB 2.221 34.218 31.823 0.289 0.000 1.004 174 V HN 0.548 nan 8.190 nan 0.000 0.444 175 M N 1.828 121.516 119.600 0.147 0.000 2.471 175 M HA 0.451 4.932 4.480 0.002 0.000 0.309 175 M C -0.210 175.848 176.300 -0.403 0.000 1.186 175 M CA -0.439 54.867 55.300 0.009 0.000 1.008 175 M CB 1.067 33.636 32.600 -0.052 0.000 1.551 175 M HN 0.919 nan 8.290 nan 0.000 0.477 176 D N 0.607 120.333 120.400 -1.124 0.000 2.487 176 D HA 0.274 4.915 4.640 0.002 0.000 0.243 176 D C 1.131 177.077 176.300 -0.589 0.000 1.154 176 D CA 1.855 55.014 54.000 -1.403 0.000 0.876 176 D CB 0.448 40.478 40.800 -1.282 0.000 1.161 176 D HN 0.812 nan 8.370 nan 0.000 0.478 177 G N 3.205 111.719 108.800 -0.477 0.000 2.176 177 G HA2 -0.299 3.662 3.960 0.002 0.000 0.253 177 G HA3 -0.299 3.662 3.960 0.002 0.000 0.253 177 G C 0.436 175.220 174.900 -0.193 0.000 0.979 177 G CA 0.419 45.328 45.100 -0.319 0.000 0.641 177 G HN 0.638 nan 8.290 nan 0.000 0.530 178 E N 0.382 120.495 120.200 -0.146 0.000 2.366 178 E HA 0.495 4.846 4.350 0.002 0.000 0.266 178 E C 0.842 177.479 176.600 0.063 0.000 1.051 178 E CA -0.096 56.289 56.400 -0.024 0.000 0.884 178 E CB 1.121 30.833 29.700 0.020 0.000 1.006 178 E HN 0.861 nan 8.360 nan 0.000 0.417 179 V N 1.812 121.785 119.914 0.098 0.000 2.732 179 V HA 0.662 4.783 4.120 0.002 0.000 0.310 179 V C -0.299 175.912 176.094 0.196 0.000 1.053 179 V CA -0.726 61.679 62.300 0.174 0.000 0.957 179 V CB 1.322 33.222 31.823 0.128 0.000 1.018 179 V HN 0.595 nan 8.190 nan 0.000 0.452 180 I N 2.130 122.856 120.570 0.260 0.000 2.533 180 I HA 0.524 4.695 4.170 0.002 0.000 0.290 180 I C -0.391 175.867 176.117 0.234 0.000 1.056 180 I CA -0.341 61.074 61.300 0.191 0.000 1.057 180 I CB 2.505 40.576 38.000 0.118 0.000 1.240 180 I HN 0.701 nan 8.210 nan 0.000 0.423 181 T N 5.255 119.900 114.554 0.151 0.000 2.770 181 T HA 0.580 4.931 4.350 0.002 0.000 0.283 181 T C -0.415 174.348 174.700 0.105 0.000 0.988 181 T CA -0.547 61.636 62.100 0.139 0.000 0.957 181 T CB 1.785 70.701 68.868 0.080 0.000 0.930 181 T HN 0.205 nan 8.240 nan 0.000 0.443 182 V N 2.252 122.248 119.914 0.138 0.000 2.483 182 V HA 0.653 4.774 4.120 0.002 0.000 0.297 182 V C 0.950 177.071 176.094 0.046 0.000 1.027 182 V CA -0.615 61.727 62.300 0.070 0.000 0.855 182 V CB 1.351 33.201 31.823 0.045 0.000 0.995 182 V HN 1.185 nan 8.190 nan 0.000 0.424 183 G N 3.537 112.341 108.800 0.006 0.000 2.356 183 G HA2 0.040 4.000 3.960 0.002 0.000 0.296 183 G HA3 0.040 4.000 3.960 0.002 0.000 0.296 183 G C 1.254 176.140 174.900 -0.023 0.000 1.022 183 G CA 0.957 46.046 45.100 -0.018 0.000 0.961 183 G HN 2.380 nan 8.290 nan 0.000 0.510 184 G N -1.554 107.244 108.800 -0.004 0.000 2.184 184 G HA2 -0.305 3.656 3.960 0.002 0.000 0.264 184 G HA3 -0.305 3.656 3.960 0.002 0.000 0.264 184 G C 0.493 175.384 174.900 -0.014 0.000 0.975 184 G CA 0.520 45.617 45.100 -0.005 0.000 0.642 184 G HN 1.318 nan 8.290 nan 0.000 0.536 185 I N 1.418 121.972 120.570 -0.027 0.000 2.342 185 I HA 0.388 4.559 4.170 0.002 0.000 0.291 185 I C 0.414 176.449 176.117 -0.137 0.000 1.010 185 I CA -0.773 60.459 61.300 -0.112 0.000 1.308 185 I CB 1.594 39.480 38.000 -0.191 0.000 1.400 185 I HN -0.141 nan 8.210 nan 0.000 0.488 186 V N 7.338 127.157 119.914 -0.158 0.000 2.370 186 V HA 0.333 4.454 4.120 0.002 0.000 0.279 186 V C -0.360 175.679 176.094 -0.092 0.000 1.029 186 V CA -0.398 61.881 62.300 -0.036 0.000 0.870 186 V CB 0.907 32.753 31.823 0.040 0.000 0.984 186 V HN 0.358 nan 8.190 nan 0.000 0.451 187 F N 2.111 122.171 119.950 0.183 0.000 2.436 187 F HA 0.590 5.118 4.527 0.001 0.000 0.340 187 F C 0.697 176.748 175.800 0.419 0.000 1.113 187 F CA -0.403 57.787 58.000 0.317 0.000 1.022 187 F CB 2.010 41.079 39.000 0.116 0.000 1.128 187 F HN 0.330 nan 8.300 nan 0.000 0.466 188 T N 2.633 117.558 114.554 0.617 0.000 2.807 188 T HA 0.660 5.011 4.350 0.002 0.000 0.279 188 T C -0.295 174.473 174.700 0.113 0.000 0.993 188 T CA -0.662 61.612 62.100 0.291 0.000 0.970 188 T CB 1.427 70.347 68.868 0.086 0.000 0.950 188 T HN 0.692 nan 8.240 nan 0.000 0.441 189 A N 3.356 126.022 122.820 -0.256 0.000 2.366 189 A HA 0.513 4.834 4.320 0.002 0.000 0.272 189 A C -0.237 177.019 177.584 -0.547 0.000 1.135 189 A CA -0.497 51.101 52.037 -0.732 0.000 0.804 189 A CB 0.152 18.775 19.000 -0.628 0.000 1.064 189 A HN 0.944 nan 8.150 nan 0.000 0.499 190 H N 3.222 122.158 119.070 -0.224 0.000 2.860 190 H HA 0.296 4.853 4.556 0.002 0.000 0.312 190 H C -0.818 174.542 175.328 0.053 0.000 0.995 190 H CA -0.498 55.501 56.048 -0.082 0.000 1.311 190 H CB 0.586 30.319 29.762 -0.048 0.000 1.478 190 H HN 0.536 nan 8.280 nan 0.000 0.508 194 A N 0.599 123.363 122.820 -0.093 0.000 2.561 194 A HA 0.657 4.978 4.320 0.002 0.000 0.234 194 A C 1.149 178.591 177.584 -0.237 0.000 1.055 194 A CA 1.511 53.494 52.037 -0.090 0.000 0.756 194 A CB -0.151 18.863 19.000 0.024 0.000 0.986 194 A HN 1.464 nan 8.150 nan 0.000 0.505 195 G N 0.393 109.060 108.800 -0.221 0.000 4.142 195 G HA2 -0.114 3.847 3.960 0.002 0.000 0.131 195 G HA3 -0.114 3.847 3.960 0.002 0.000 0.131 195 G C 0.975 175.723 174.900 -0.253 0.000 2.153 195 G CA 0.866 45.561 45.100 -0.675 0.000 0.993 195 G HN 0.994 nan 8.290 nan 0.000 0.294 196 H N 1.919 120.772 119.070 -0.362 0.000 2.319 196 H HA 0.104 4.660 4.556 0.001 0.000 0.297 196 H C 1.491 176.919 175.328 0.168 0.000 1.097 196 H CA 2.971 59.058 56.048 0.065 0.000 1.285 196 H CB -0.021 29.662 29.762 -0.132 0.000 1.368 196 H HN 0.668 nan 8.280 nan 0.000 0.495 197 T N -4.667 109.884 114.554 -0.005 0.000 2.906 197 T HA 0.288 4.639 4.350 0.002 0.000 0.295 197 T C -2.111 172.608 174.700 0.032 0.000 1.075 197 T CA -1.864 60.244 62.100 0.014 0.000 1.005 197 T CB 2.157 70.982 68.868 -0.071 0.000 1.136 197 T HN -0.177 nan 8.240 nan 0.000 0.498 198 P HA 0.041 nan 4.420 nan 0.000 0.217 198 P C 1.435 178.660 177.300 -0.125 0.000 1.148 198 P CA 1.243 64.278 63.100 -0.108 0.000 0.828 198 P CB -0.222 31.331 31.700 -0.244 0.000 0.783 199 G N -1.637 107.084 108.800 -0.132 0.000 3.189 199 G HA2 0.012 3.973 3.960 0.002 0.000 0.225 199 G HA3 0.012 3.973 3.960 0.002 0.000 0.225 199 G C 0.216 174.991 174.900 -0.208 0.000 1.159 199 G CA -0.045 44.924 45.100 -0.218 0.000 0.763 199 G HN 0.127 nan 8.290 nan 0.000 0.549 200 S N 0.897 116.526 115.700 -0.118 0.000 2.642 200 S HA 0.242 4.713 4.470 0.002 0.000 0.308 200 S C 0.222 174.740 174.600 -0.137 0.000 1.255 200 S CA 0.576 58.727 58.200 -0.081 0.000 1.057 200 S CB 0.505 63.655 63.200 -0.082 0.000 0.785 200 S HN 0.267 nan 8.310 nan 0.000 0.500 201 T N 2.658 117.151 114.554 -0.101 0.000 2.916 201 T HA 0.609 4.960 4.350 0.002 0.000 0.298 201 T C -0.344 174.275 174.700 -0.135 0.000 1.031 201 T CA -0.539 61.461 62.100 -0.166 0.000 0.993 201 T CB 1.672 70.365 68.868 -0.293 0.000 1.045 201 T HN 0.675 nan 8.240 nan 0.000 0.454 202 A N 2.466 125.228 122.820 -0.096 0.000 2.309 202 A HA 0.711 5.032 4.320 0.002 0.000 0.298 202 A C -1.245 176.358 177.584 0.032 0.000 1.165 202 A CA -0.661 51.378 52.037 0.003 0.000 0.821 202 A CB 0.430 19.450 19.000 0.034 0.000 1.102 202 A HN 0.858 nan 8.150 nan 0.000 0.500 203 W N 1.132 122.657 121.300 0.374 0.000 2.529 203 W HA 0.543 5.204 4.660 0.001 0.000 0.321 203 W C 0.316 177.215 176.519 0.633 0.000 1.047 203 W CA -0.083 57.587 57.345 0.541 0.000 1.216 203 W CB 2.334 32.130 29.460 0.561 0.000 1.357 203 W HN 0.804 nan 8.180 nan 0.000 0.489 204 T N 0.200 115.283 114.554 0.881 0.000 2.893 204 T HA 0.822 5.173 4.350 0.002 0.000 0.291 204 T C -1.158 173.943 174.700 0.667 0.000 1.028 204 T CA -0.732 61.715 62.100 0.578 0.000 0.995 204 T CB 1.390 70.467 68.868 0.349 0.000 1.051 204 T HN 0.605 nan 8.240 nan 0.000 0.470 205 W N -0.264 121.108 121.300 0.120 0.000 3.066 205 W HA 0.649 5.310 4.660 0.001 0.000 0.330 205 W C -1.771 174.719 176.519 -0.048 0.000 1.253 205 W CA -1.140 56.157 57.345 -0.079 0.000 1.187 205 W CB 0.584 29.782 29.460 -0.436 0.000 1.434 205 W HN 0.634 nan 8.180 nan 0.000 0.572 206 T N 2.597 117.178 114.554 0.045 0.000 2.772 206 T HA 0.243 4.594 4.350 0.002 0.000 0.288 206 T C -0.953 173.789 174.700 0.070 0.000 0.994 206 T CA -0.152 61.937 62.100 -0.018 0.000 0.951 206 T CB 1.109 69.979 68.868 0.004 0.000 0.933 206 T HN 0.468 nan 8.240 nan 0.000 0.447 207 D N 1.580 122.003 120.400 0.038 0.000 2.595 207 D HA 0.614 5.255 4.640 0.002 0.000 0.268 207 D C -0.010 176.314 176.300 0.041 0.000 1.181 207 D CA -0.252 53.821 54.000 0.121 0.000 1.085 207 D CB 1.677 42.573 40.800 0.160 0.000 1.186 207 D HN 0.560 nan 8.370 nan 0.000 0.621 208 T N -1.855 112.708 114.554 0.014 0.000 2.906 208 T HA 0.788 5.139 4.350 0.002 0.000 0.295 208 T C -0.570 174.089 174.700 -0.069 0.000 1.061 208 T CA -0.941 61.144 62.100 -0.025 0.000 1.000 208 T CB 2.476 71.338 68.868 -0.009 0.000 1.103 208 T HN 0.472 nan 8.240 nan 0.000 0.486 209 R N 1.540 122.005 120.500 -0.058 0.000 2.604 209 R HA 0.519 4.860 4.340 0.002 0.000 0.270 209 R C 0.116 176.387 176.300 -0.049 0.000 1.052 209 R CA -0.165 55.894 56.100 -0.068 0.000 0.902 209 R CB 0.772 31.032 30.300 -0.066 0.000 1.233 209 R HN 0.820 nan 8.270 nan 0.000 0.455 210 N N 1.414 120.085 118.700 -0.049 0.000 1.150 210 N HA -0.274 4.467 4.740 0.002 0.000 0.130 210 N C 0.503 175.996 175.510 -0.029 0.000 0.650 210 N CA 2.268 55.297 53.050 -0.034 0.000 0.910 210 N CB -1.357 37.114 38.487 -0.028 0.000 1.255 210 N HN 0.807 nan 8.380 nan 0.000 0.537 211 G N 1.152 109.940 108.800 -0.020 0.000 3.690 211 G HA2 0.318 4.279 3.960 0.002 0.000 0.283 211 G HA3 0.318 4.279 3.960 0.002 0.000 0.283 211 G C -0.155 174.739 174.900 -0.010 0.000 1.057 211 G CA -0.069 45.023 45.100 -0.013 0.000 0.821 211 G HN 0.476 nan 8.290 nan 0.000 0.526 212 K N 0.376 120.767 120.400 -0.015 0.000 2.328 212 K HA 0.530 4.851 4.320 0.002 0.000 0.246 212 K C -3.181 173.411 176.600 -0.014 0.000 0.955 212 K CA -2.357 53.923 56.287 -0.013 0.000 0.817 212 K CB 2.134 34.624 32.500 -0.016 0.000 1.208 212 K HN -0.244 nan 8.250 nan 0.000 0.432 213 P HA 0.010 nan 4.420 nan 0.000 0.266 213 P C -0.935 176.349 177.300 -0.027 0.000 1.195 213 P CA -0.270 62.824 63.100 -0.011 0.000 0.768 213 P CB 0.499 32.195 31.700 -0.007 0.000 0.838 214 V N 4.630 124.521 119.914 -0.039 0.000 2.447 214 V HA 0.315 4.436 4.120 0.002 0.000 0.292 214 V C 0.300 176.327 176.094 -0.111 0.000 1.021 214 V CA -0.642 61.619 62.300 -0.066 0.000 0.850 214 V CB 1.457 33.238 31.823 -0.069 0.000 1.005 214 V HN 0.401 nan 8.190 nan 0.000 0.426 215 R N 4.781 125.217 120.500 -0.106 0.000 2.248 215 R HA 0.499 4.840 4.340 0.002 0.000 0.337 215 R C -0.581 175.586 176.300 -0.221 0.000 1.085 215 R CA -0.068 55.946 56.100 -0.143 0.000 0.934 215 R CB 0.487 30.740 30.300 -0.078 0.000 1.034 215 R HN 0.615 nan 8.270 nan 0.000 0.465 216 I N 2.253 122.561 120.570 -0.437 0.000 2.342 216 I HA 0.250 4.421 4.170 0.002 0.000 0.291 216 I C 0.322 176.125 176.117 -0.522 0.000 1.010 216 I CA -0.298 60.641 61.300 -0.601 0.000 1.308 216 I CB 1.579 38.925 38.000 -1.089 0.000 1.400 216 I HN 0.560 nan 8.210 nan 0.000 0.488 217 A N 6.622 129.289 122.820 -0.254 0.000 2.285 217 A HA 0.364 4.685 4.320 0.002 0.000 0.310 217 A C -1.064 176.560 177.584 0.067 0.000 1.266 217 A CA -0.367 51.627 52.037 -0.073 0.000 0.832 217 A CB 0.283 19.257 19.000 -0.042 0.000 1.163 217 A HN 0.588 nan 8.150 nan 0.000 0.499 218 Y N 3.300 123.643 120.300 0.072 0.000 2.650 218 Y HA 0.517 5.068 4.550 0.001 0.000 0.343 218 Y C 0.352 176.356 175.900 0.174 0.000 1.078 218 Y CA -1.286 56.916 58.100 0.171 0.000 1.356 218 Y CB 0.111 38.819 38.460 0.413 0.000 1.204 218 Y HN 0.775 nan 8.280 nan 0.000 0.508 219 A N 4.720 127.521 122.820 -0.031 0.000 2.309 219 A HA 0.361 4.682 4.320 0.002 0.000 0.298 219 A C -0.151 177.335 177.584 -0.163 0.000 1.165 219 A CA -0.661 51.355 52.037 -0.036 0.000 0.821 219 A CB 0.284 19.361 19.000 0.129 0.000 1.102 219 A HN 0.719 nan 8.150 nan 0.000 0.500 220 D N 1.094 121.431 120.400 -0.104 0.000 2.371 220 D HA 0.308 4.949 4.640 0.002 0.000 0.242 220 D C 0.405 176.711 176.300 0.010 0.000 1.218 220 D CA 0.280 54.209 54.000 -0.120 0.000 0.945 220 D CB 0.682 41.445 40.800 -0.061 0.000 1.137 220 D HN 0.423 nan 8.370 nan 0.000 0.464 221 S N 0.029 115.693 115.700 -0.060 0.000 2.563 221 S HA 0.242 4.713 4.470 0.002 0.000 0.284 221 S C 0.193 174.779 174.600 -0.024 0.000 1.331 221 S CA -0.285 57.885 58.200 -0.050 0.000 1.047 221 S CB 0.296 63.253 63.200 -0.405 0.000 0.859 221 S HN 0.287 nan 8.310 nan 0.000 0.514 226 A N 1.419 124.172 122.820 -0.112 0.000 3.370 226 A HA 0.648 4.969 4.320 0.002 0.000 0.295 226 A C -2.945 174.103 177.584 -0.893 0.000 1.030 226 A CA -1.331 50.216 52.037 -0.817 0.000 0.883 226 A CB 0.280 19.039 19.000 -0.402 0.000 1.191 226 A HN 0.556 nan 8.150 nan 0.000 0.507 227 P HA 0.233 nan 4.420 nan 0.000 0.269 227 P C 1.028 178.270 177.300 -0.096 0.000 1.263 227 P CA 1.693 64.686 63.100 -0.178 0.000 0.813 227 P CB 0.517 32.281 31.700 0.106 0.000 0.868 228 G N 2.781 111.554 108.800 -0.045 0.000 2.162 228 G HA2 -0.269 3.692 3.960 0.002 0.000 0.260 228 G HA3 -0.269 3.692 3.960 0.002 0.000 0.260 228 G C -0.064 174.889 174.900 0.087 0.000 0.976 228 G CA -0.264 44.854 45.100 0.030 0.000 0.655 228 G HN 0.398 nan 8.290 nan 0.000 0.533 229 Y N 0.675 120.846 120.300 -0.215 0.000 2.411 229 Y HA 0.394 4.945 4.550 0.002 0.000 0.333 229 Y C 1.028 176.850 175.900 -0.130 0.000 1.186 229 Y CA -1.130 56.811 58.100 -0.264 0.000 1.381 229 Y CB 0.618 38.802 38.460 -0.461 0.000 1.273 229 Y HN 0.347 nan 8.280 nan 0.000 0.546 230 Q N 3.638 123.502 119.800 0.107 0.000 2.307 230 Q HA 0.191 4.532 4.340 0.002 0.000 0.259 230 Q C -0.058 175.971 176.000 0.049 0.000 0.998 230 Q CA -0.071 55.762 55.803 0.049 0.000 0.923 230 Q CB 0.428 29.191 28.738 0.042 0.000 1.196 230 Q HN 0.886 nan 8.270 nan 0.000 0.416 231 L N 2.562 123.767 121.223 -0.030 0.000 2.168 231 L HA 0.041 4.382 4.340 0.002 0.000 0.203 231 L C 0.591 177.446 176.870 -0.024 0.000 1.078 231 L CA 0.626 55.428 54.840 -0.063 0.000 0.780 231 L CB 0.016 41.928 42.059 -0.246 0.000 0.939 231 L HN 0.620 nan 8.230 nan 0.000 0.451 232 Q N 0.034 119.816 119.800 -0.030 0.000 2.241 232 Q HA 0.391 4.732 4.340 0.002 0.000 0.254 232 Q C 0.663 176.670 176.000 0.011 0.000 0.917 232 Q CA 0.110 55.910 55.803 -0.005 0.000 0.919 232 Q CB 1.438 30.165 28.738 -0.019 0.000 1.237 232 Q HN 0.325 nan 8.270 nan 0.000 0.434 233 G N 2.618 111.435 108.800 0.028 0.000 2.341 233 G HA2 -0.300 3.661 3.960 0.002 0.000 0.292 233 G HA3 -0.300 3.661 3.960 0.002 0.000 0.292 233 G C -0.102 174.812 174.900 0.024 0.000 1.021 233 G CA 0.204 45.321 45.100 0.028 0.000 0.905 233 G HN 0.618 nan 8.290 nan 0.000 0.508 234 N N 0.599 119.319 118.700 0.034 0.000 2.420 234 N HA 0.222 4.963 4.740 0.002 0.000 0.262 234 N C -0.335 175.188 175.510 0.022 0.000 1.144 234 N CA -1.656 51.413 53.050 0.032 0.000 0.952 234 N CB 1.325 39.849 38.487 0.063 0.000 1.081 234 N HN 0.114 nan 8.380 nan 0.000 0.480 235 P HA -0.050 nan 4.420 nan 0.000 0.223 235 P C 0.825 178.107 177.300 -0.031 0.000 1.151 235 P CA 0.798 63.888 63.100 -0.016 0.000 0.787 235 P CB 0.501 32.189 31.700 -0.020 0.000 0.788 236 R N -1.910 118.564 120.500 -0.043 0.000 2.240 236 R HA 0.042 4.383 4.340 0.002 0.000 0.203 236 R C 0.288 176.565 176.300 -0.039 0.000 1.011 236 R CA 0.544 56.597 56.100 -0.079 0.000 1.007 236 R CB -0.492 29.718 30.300 -0.149 0.000 0.911 236 R HN 0.248 nan 8.270 nan 0.000 0.468 237 Y N 0.204 120.436 120.300 -0.113 0.000 2.529 237 Y HA 0.320 4.870 4.550 0.002 0.000 0.319 237 Y C -2.211 173.667 175.900 -0.037 0.000 1.063 237 Y CA -3.525 54.533 58.100 -0.069 0.000 1.178 237 Y CB 1.227 39.672 38.460 -0.025 0.000 1.123 237 Y HN -0.117 nan 8.280 nan 0.000 0.625 238 P HA -0.132 nan 4.420 nan 0.000 0.216 238 P C 0.347 177.740 177.300 0.155 0.000 1.150 238 P CA 1.809 64.915 63.100 0.011 0.000 0.843 238 P CB 0.253 31.831 31.700 -0.205 0.000 0.787 239 H N -1.566 117.640 119.070 0.226 0.000 2.591 239 H HA 0.221 4.777 4.556 0.001 0.000 0.302 239 H C 1.409 176.778 175.328 0.069 0.000 1.163 239 H CA -0.545 55.597 56.048 0.157 0.000 1.049 239 H CB -0.846 29.015 29.762 0.165 0.000 1.543 239 H HN 0.118 nan 8.280 nan 0.000 0.523 240 L N -0.184 120.981 121.223 -0.096 0.000 2.027 240 L HA -0.091 4.250 4.340 0.002 0.000 0.206 240 L C 1.759 178.604 176.870 -0.042 0.000 1.074 240 L CA 1.226 55.724 54.840 -0.571 0.000 0.745 240 L CB -0.056 41.671 42.059 -0.554 0.000 0.898 240 L HN 0.224 nan 8.230 nan 0.000 0.433 241 I N -0.021 120.596 120.570 0.078 0.000 2.179 241 I HA -0.323 3.848 4.170 0.002 0.000 0.242 241 I C 2.567 178.722 176.117 0.063 0.000 1.088 241 I CA 1.733 63.134 61.300 0.169 0.000 1.357 241 I CB -0.395 37.722 38.000 0.195 0.000 1.051 241 I HN 0.409 nan 8.210 nan 0.000 0.409 242 E N 0.985 121.215 120.200 0.050 0.000 2.085 242 E HA -0.282 4.069 4.350 0.002 0.000 0.194 242 E C 1.674 178.256 176.600 -0.030 0.000 0.994 242 E CA 1.742 58.146 56.400 0.006 0.000 0.801 242 E CB 0.060 29.755 29.700 -0.009 0.000 0.743 242 E HN 0.400 nan 8.360 nan 0.000 0.453 243 D N -0.441 119.961 120.400 0.003 0.000 2.104 243 D HA -0.172 4.469 4.640 0.002 0.000 0.194 243 D C 1.716 177.876 176.300 -0.234 0.000 0.994 243 D CA 1.096 55.069 54.000 -0.044 0.000 0.830 243 D CB -0.500 40.344 40.800 0.073 0.000 0.959 243 D HN 0.299 nan 8.370 nan 0.000 0.452 244 Y N 1.276 121.306 120.300 -0.449 0.000 2.128 244 Y HA -0.161 4.390 4.550 0.002 0.000 0.284 244 Y C 2.544 177.692 175.900 -1.254 0.000 1.154 244 Y CA 1.295 58.845 58.100 -0.916 0.000 1.149 244 Y CB -0.011 37.714 38.460 -1.224 0.000 0.976 244 Y HN -0.093 nan 8.280 nan 0.000 0.505 245 R N -0.233 119.927 120.500 -0.568 0.000 2.083 245 R HA -0.191 4.149 4.340 0.002 0.000 0.237 245 R C 2.309 178.475 176.300 -0.223 0.000 1.137 245 R CA 1.255 57.183 56.100 -0.286 0.000 0.951 245 R CB -0.575 29.700 30.300 -0.043 0.000 0.851 245 R HN 0.284 nan 8.270 nan 0.000 0.434 246 R N 0.701 121.081 120.500 -0.200 0.000 2.120 246 R HA -0.032 4.309 4.340 0.002 0.000 0.234 246 R C 2.035 178.236 176.300 -0.164 0.000 1.123 246 R CA 1.314 57.338 56.100 -0.126 0.000 0.975 246 R CB -0.018 30.231 30.300 -0.085 0.000 0.866 246 R HN 0.129 nan 8.270 nan 0.000 0.446 247 S N 0.410 115.918 115.700 -0.321 0.000 2.387 247 S HA -0.067 4.404 4.470 0.002 0.000 0.226 247 S C 1.569 176.042 174.600 -0.212 0.000 1.026 247 S CA 0.951 58.968 58.200 -0.305 0.000 0.972 247 S CB -0.247 62.681 63.200 -0.452 0.000 0.814 247 S HN 0.223 nan 8.310 nan 0.000 0.477 248 F N 2.201 122.074 119.950 -0.129 0.000 2.126 248 F HA -0.097 4.431 4.527 0.001 0.000 0.299 248 F C 2.588 178.335 175.800 -0.088 0.000 1.096 248 F CA 0.458 58.381 58.000 -0.128 0.000 1.255 248 F CB -1.383 37.540 39.000 -0.129 0.000 0.997 248 F HN 0.194 nan 8.300 nan 0.000 0.479 249 A N -0.492 122.384 122.820 0.094 0.000 1.930 249 A HA -0.137 4.184 4.320 0.002 0.000 0.217 249 A C 2.273 179.868 177.584 0.018 0.000 1.175 249 A CA 2.073 54.138 52.037 0.048 0.000 0.627 249 A CB -1.314 17.703 19.000 0.028 0.000 0.815 249 A HN 0.359 nan 8.150 nan 0.000 0.443 250 T N -0.254 114.299 114.554 -0.002 0.000 2.684 250 T HA -0.135 4.216 4.350 0.002 0.000 0.267 250 T C 1.885 176.576 174.700 -0.014 0.000 1.036 250 T CA 1.723 63.820 62.100 -0.006 0.000 1.148 250 T CB -0.413 68.451 68.868 -0.007 0.000 0.863 250 T HN 0.152 nan 8.240 nan 0.000 0.436 251 V N 1.020 120.936 119.914 0.003 0.000 2.358 251 V HA -0.136 3.985 4.120 0.002 0.000 0.246 251 V C 2.602 178.713 176.094 0.028 0.000 1.047 251 V CA 1.633 63.947 62.300 0.024 0.000 1.035 251 V CB -0.548 31.309 31.823 0.057 0.000 0.658 251 V HN 0.262 nan 8.190 nan 0.000 0.452 252 R N 0.312 120.830 120.500 0.030 0.000 2.117 252 R HA -0.142 4.199 4.340 0.002 0.000 0.243 252 R C 1.951 178.256 176.300 0.008 0.000 1.143 252 R CA 1.736 57.850 56.100 0.023 0.000 0.968 252 R CB -0.432 29.881 30.300 0.023 0.000 0.863 252 R HN 0.532 nan 8.270 nan 0.000 0.444 253 A N -0.355 122.463 122.820 -0.004 0.000 2.308 253 A HA 0.231 4.552 4.320 0.002 0.000 0.217 253 A C 0.360 177.920 177.584 -0.040 0.000 1.216 253 A CA -0.303 51.727 52.037 -0.013 0.000 0.864 253 A CB -0.011 18.986 19.000 -0.004 0.000 0.902 253 A HN 0.143 nan 8.150 nan 0.000 0.499 254 L N 1.584 122.761 121.223 -0.076 0.000 2.506 254 L HA 0.143 4.484 4.340 0.002 0.000 0.281 254 L C -1.813 175.006 176.870 -0.086 0.000 1.228 254 L CA -1.364 53.383 54.840 -0.155 0.000 0.850 254 L CB 0.043 41.987 42.059 -0.191 0.000 1.110 254 L HN 0.172 nan 8.230 nan 0.000 0.496 255 P HA -0.015 nan 4.420 nan 0.000 0.271 255 P C -0.611 176.656 177.300 -0.055 0.000 1.233 255 P CA -0.136 62.942 63.100 -0.038 0.000 0.764 255 P CB 0.669 32.366 31.700 -0.004 0.000 0.825 256 c N 4.336 122.910 118.600 -0.044 0.000 3.253 256 c HA 0.120 4.691 4.570 0.002 0.000 0.230 256 c C 1.207 175.279 174.090 -0.030 0.000 1.124 256 c CA -0.450 55.854 56.329 -0.041 0.000 1.143 256 c CB -0.878 41.620 42.510 -0.019 0.000 1.794 256 c HN 0.526 nan 8.230 nan 0.000 0.617 257 D N 0.750 121.123 120.400 -0.044 0.000 2.178 257 D HA 0.015 4.656 4.640 0.002 0.000 0.202 257 D C 0.662 176.953 176.300 -0.016 0.000 0.974 257 D CA 1.452 55.433 54.000 -0.033 0.000 0.841 257 D CB 0.471 41.245 40.800 -0.043 0.000 0.953 257 D HN 0.415 nan 8.370 nan 0.000 0.478 258 V N 1.370 121.272 119.914 -0.020 0.000 2.569 258 V HA 0.229 4.350 4.120 0.002 0.000 0.301 258 V C -0.715 175.408 176.094 0.047 0.000 1.044 258 V CA -0.998 61.329 62.300 0.045 0.000 0.874 258 V CB 2.574 34.437 31.823 0.066 0.000 1.002 258 V HN -0.085 nan 8.190 nan 0.000 0.424 259 L N 6.465 127.765 121.223 0.130 0.000 2.309 259 L HA 0.805 5.146 4.340 0.002 0.000 0.282 259 L C -0.956 176.027 176.870 0.188 0.000 1.036 259 L CA 0.296 55.201 54.840 0.107 0.000 0.806 259 L CB 1.264 43.367 42.059 0.073 0.000 1.220 259 L HN 0.575 nan 8.230 nan 0.000 0.429 260 L N 3.535 124.802 121.223 0.073 0.000 2.333 260 L HA 0.854 5.195 4.340 0.002 0.000 0.263 260 L C -0.276 176.664 176.870 0.117 0.000 1.014 260 L CA -0.358 54.480 54.840 -0.002 0.000 0.820 260 L CB 2.521 44.514 42.059 -0.109 0.000 1.352 260 L HN 0.806 nan 8.230 nan 0.000 0.421 261 T N -2.945 111.649 114.554 0.066 0.000 2.864 261 T HA 0.474 4.825 4.350 0.002 0.000 0.299 261 T C -2.572 172.195 174.700 0.112 0.000 1.166 261 T CA -1.768 60.316 62.100 -0.027 0.000 1.007 261 T CB 2.092 70.812 68.868 -0.247 0.000 1.219 261 T HN 0.187 nan 8.240 nan 0.000 0.506 262 P HA -0.009 nan 4.420 nan 0.000 0.217 262 P C 0.189 177.381 177.300 -0.180 0.000 1.150 262 P CA 1.017 64.057 63.100 -0.099 0.000 0.832 262 P CB -0.022 31.335 31.700 -0.571 0.000 0.787 263 H N -0.705 118.355 119.070 -0.017 0.000 2.641 263 H HA 0.151 4.708 4.556 0.002 0.000 0.295 263 H C -1.454 173.817 175.328 -0.094 0.000 1.070 263 H CA -1.866 54.125 56.048 -0.094 0.000 1.257 263 H CB 1.134 30.847 29.762 -0.081 0.000 1.393 263 H HN 0.104 nan 8.280 nan 0.000 0.464 264 P HA -0.132 nan 4.420 nan 0.000 0.219 264 P C 1.648 178.915 177.300 -0.055 0.000 1.146 264 P CA 1.025 64.013 63.100 -0.186 0.000 0.808 264 P CB 0.084 31.391 31.700 -0.656 0.000 0.779 265 G N 0.692 109.483 108.800 -0.015 0.000 2.450 265 G HA2 -0.244 3.717 3.960 0.002 0.000 0.220 265 G HA3 -0.244 3.717 3.960 0.002 0.000 0.220 265 G C 1.775 176.708 174.900 0.054 0.000 1.130 265 G CA 0.926 46.044 45.100 0.031 0.000 0.760 265 G HN 0.384 nan 8.290 nan 0.000 0.557 266 A N 0.878 123.738 122.820 0.067 0.000 2.015 266 A HA 0.090 4.411 4.320 0.002 0.000 0.219 266 A C 2.453 180.063 177.584 0.044 0.000 1.163 266 A CA 2.108 54.205 52.037 0.100 0.000 0.646 266 A CB -0.299 18.789 19.000 0.148 0.000 0.806 266 A HN 0.741 nan 8.150 nan 0.000 0.448 267 S N -2.051 113.632 115.700 -0.028 0.000 2.572 267 S HA 0.236 4.707 4.470 0.002 0.000 0.228 267 S C 0.387 175.025 174.600 0.063 0.000 0.963 267 S CA 0.281 58.472 58.200 -0.015 0.000 0.939 267 S CB -0.344 62.831 63.200 -0.042 0.000 0.804 267 S HN 0.500 nan 8.310 nan 0.000 0.480 268 N N -0.330 118.394 118.700 0.040 0.000 2.782 268 N HA -0.130 4.611 4.740 0.002 0.000 0.251 268 N C -1.027 174.439 175.510 -0.073 0.000 1.101 268 N CA 0.865 53.904 53.050 -0.018 0.000 0.764 268 N CB -1.974 36.480 38.487 -0.056 0.000 1.122 268 N HN 0.682 nan 8.380 nan 0.000 0.561 269 W N 0.645 121.851 121.300 -0.156 0.000 2.202 269 W HA 0.373 5.033 4.660 0.001 0.000 0.332 269 W C 0.578 176.946 176.519 -0.252 0.000 1.263 269 W CA 0.174 57.387 57.345 -0.219 0.000 1.223 269 W CB 0.606 29.849 29.460 -0.362 0.000 1.128 269 W HN -0.002 nan 8.180 nan 0.000 0.573 270 D N 2.069 122.498 120.400 0.048 0.000 2.378 270 D HA 0.080 4.721 4.640 0.002 0.000 0.265 270 D C 0.242 176.652 176.300 0.183 0.000 1.229 270 D CA -0.538 53.486 54.000 0.041 0.000 0.914 270 D CB 0.101 40.917 40.800 0.027 0.000 1.140 270 D HN 0.221 nan 8.370 nan 0.000 0.516 271 Y N 1.663 122.092 120.300 0.215 0.000 2.315 271 Y HA -0.049 4.502 4.550 0.002 0.000 0.288 271 Y C 2.357 178.339 175.900 0.136 0.000 1.154 271 Y CA 1.143 59.358 58.100 0.191 0.000 1.229 271 Y CB -0.654 37.881 38.460 0.125 0.000 0.980 271 Y HN 0.525 nan 8.280 nan 0.000 0.540 272 A N -0.498 122.476 122.820 0.255 0.000 2.206 272 A HA 0.268 4.589 4.320 0.002 0.000 0.211 272 A C 2.107 179.768 177.584 0.130 0.000 1.158 272 A CA 0.840 52.978 52.037 0.168 0.000 0.761 272 A CB -0.729 18.350 19.000 0.132 0.000 0.801 272 A HN 0.263 nan 8.150 nan 0.000 0.473 273 A N -1.038 121.861 122.820 0.132 0.000 2.327 273 A HA 0.469 4.790 4.320 0.002 0.000 0.228 273 A C 1.704 179.338 177.584 0.083 0.000 1.275 273 A CA 1.050 53.139 52.037 0.086 0.000 0.875 273 A CB -1.219 17.814 19.000 0.056 0.000 0.925 273 A HN 1.687 nan 8.150 nan 0.000 0.493 274 G N 0.166 109.032 108.800 0.109 0.000 2.665 274 G HA2 -0.248 3.712 3.960 0.002 0.000 0.326 274 G HA3 -0.248 3.712 3.960 0.002 0.000 0.326 274 G C 1.533 176.481 174.900 0.081 0.000 1.231 274 G CA 1.298 46.454 45.100 0.094 0.000 0.992 274 G HN 1.505 nan 8.290 nan 0.000 0.549 275 A N 0.218 123.067 122.820 0.047 0.000 2.121 275 A HA 0.301 4.622 4.320 0.002 0.000 0.218 275 A C 1.804 179.387 177.584 -0.001 0.000 1.154 275 A CA 1.912 53.963 52.037 0.024 0.000 0.679 275 A CB -0.133 18.875 19.000 0.013 0.000 0.795 275 A HN 0.613 nan 8.150 nan 0.000 0.458 290 G N 0.057 108.471 108.800 -0.642 0.000 3.393 290 G HA2 0.463 4.424 3.960 0.002 0.000 0.255 290 G HA3 0.463 4.424 3.960 0.002 0.000 0.255 290 G C 1.160 175.569 174.900 -0.819 0.000 1.097 290 G CA 1.290 45.451 45.100 -1.564 0.000 0.780 290 G HN 1.013 nan 8.290 nan 0.000 0.540 291 A N 1.627 124.179 122.820 -0.447 0.000 1.877 291 A HA -0.014 4.307 4.320 0.002 0.000 0.216 291 A C 2.069 179.494 177.584 -0.265 0.000 1.186 291 A CA 1.342 53.213 52.037 -0.277 0.000 0.620 291 A CB -0.177 18.719 19.000 -0.172 0.000 0.822 291 A HN 0.334 nan 8.150 nan 0.000 0.443 292 K N 0.084 120.317 120.400 -0.279 0.000 2.458 292 K HA 0.386 4.707 4.320 0.002 0.000 0.194 292 K C 0.479 176.941 176.600 -0.230 0.000 1.024 292 K CA 0.185 56.350 56.287 -0.203 0.000 1.108 292 K CB -0.050 32.361 32.500 -0.149 0.000 0.846 292 K HN 0.419 nan 8.250 nan 0.000 0.518 293 A N 1.830 124.423 122.820 -0.379 0.000 2.567 293 A HA 0.053 4.374 4.320 0.002 0.000 0.240 293 A C 0.302 177.806 177.584 -0.133 0.000 1.053 293 A CA -0.061 51.766 52.037 -0.349 0.000 0.755 293 A CB -0.084 18.573 19.000 -0.570 0.000 0.978 293 A HN 0.271 nan 8.150 nan 0.000 0.507 294 L N 2.169 123.365 121.223 -0.045 0.000 2.467 294 L HA 0.202 4.543 4.340 0.002 0.000 0.270 294 L C 1.506 178.396 176.870 0.033 0.000 1.205 294 L CA -0.177 54.670 54.840 0.011 0.000 0.828 294 L CB 0.325 42.423 42.059 0.066 0.000 1.101 294 L HN 0.932 nan 8.230 nan 0.000 0.479 295 T N -2.442 112.134 114.554 0.037 0.000 2.813 295 T HA 0.047 4.398 4.350 0.002 0.000 0.297 295 T C 1.254 176.011 174.700 0.095 0.000 1.036 295 T CA -0.897 61.231 62.100 0.047 0.000 1.044 295 T CB 0.915 69.800 68.868 0.029 0.000 0.993 295 T HN 0.666 nan 8.240 nan 0.000 0.535 296 c N 1.071 119.726 118.600 0.091 0.000 2.413 296 c HA -0.057 4.514 4.570 0.002 0.000 0.276 296 c C 2.898 177.064 174.090 0.128 0.000 1.248 296 c CA 0.685 57.101 56.329 0.144 0.000 1.742 296 c CB -1.194 41.367 42.510 0.086 0.000 2.017 296 c HN 0.996 nan 8.230 nan 0.000 0.481 297 K N 0.927 121.367 120.400 0.066 0.000 2.032 297 K HA -0.166 4.155 4.320 0.002 0.000 0.209 297 K C 2.229 178.848 176.600 0.032 0.000 1.048 297 K CA 1.790 58.098 56.287 0.035 0.000 0.927 297 K CB -0.324 32.186 32.500 0.017 0.000 0.712 297 K HN 0.519 nan 8.250 nan 0.000 0.441 298 A N 0.453 123.304 122.820 0.052 0.000 1.929 298 A HA -0.167 4.154 4.320 0.002 0.000 0.216 298 A C 2.020 179.656 177.584 0.085 0.000 1.176 298 A CA 1.031 53.096 52.037 0.046 0.000 0.628 298 A CB -0.631 18.395 19.000 0.043 0.000 0.816 298 A HN 0.423 nan 8.150 nan 0.000 0.444 299 Y N 1.002 121.303 120.300 0.001 0.000 2.145 299 Y HA -0.122 4.428 4.550 0.001 0.000 0.286 299 Y C 2.574 178.474 175.900 0.001 0.000 1.145 299 Y CA 1.186 59.294 58.100 0.013 0.000 1.148 299 Y CB -0.841 37.640 38.460 0.035 0.000 0.981 299 Y HN 0.286 nan 8.280 nan 0.000 0.507 300 A N -0.141 122.575 122.820 -0.174 0.000 1.902 300 A HA -0.232 4.089 4.320 0.002 0.000 0.217 300 A C 2.010 179.417 177.584 -0.296 0.000 1.181 300 A CA 2.078 53.966 52.037 -0.249 0.000 0.623 300 A CB -1.210 17.752 19.000 -0.064 0.000 0.818 300 A HN 0.625 nan 8.150 nan 0.000 0.443 301 D N -0.553 119.739 120.400 -0.180 0.000 2.097 301 D HA -0.004 4.636 4.640 0.002 0.000 0.197 301 D C 2.041 178.216 176.300 -0.207 0.000 0.984 301 D CA 1.509 55.398 54.000 -0.186 0.000 0.826 301 D CB -0.173 40.569 40.800 -0.095 0.000 0.973 301 D HN 0.340 nan 8.370 nan 0.000 0.460 302 A N 0.373 123.108 122.820 -0.142 0.000 1.933 302 A HA 0.018 4.339 4.320 0.002 0.000 0.218 302 A C 2.326 179.816 177.584 -0.158 0.000 1.175 302 A CA 2.021 53.996 52.037 -0.102 0.000 0.628 302 A CB -0.984 18.008 19.000 -0.015 0.000 0.814 302 A HN 0.345 nan 8.150 nan 0.000 0.444 303 A N -0.460 122.203 122.820 -0.262 0.000 1.929 303 A HA -0.111 4.210 4.320 0.002 0.000 0.216 303 A C 2.001 179.315 177.584 -0.449 0.000 1.176 303 A CA 1.701 53.583 52.037 -0.259 0.000 0.628 303 A CB -0.459 18.364 19.000 -0.294 0.000 0.816 303 A HN 0.662 nan 8.150 nan 0.000 0.444 304 E N -0.637 119.014 120.200 -0.915 0.000 2.072 304 E HA -0.224 4.126 4.350 0.002 0.000 0.191 304 E C 2.117 178.515 176.600 -0.336 0.000 0.985 304 E CA 1.231 56.986 56.400 -1.075 0.000 0.801 304 E CB -0.105 28.935 29.700 -1.101 0.000 0.750 304 E HN 0.518 nan 8.360 nan 0.000 0.452 305 Q N 0.665 120.324 119.800 -0.235 0.000 2.096 305 Q HA -0.198 4.142 4.340 0.002 0.000 0.204 305 Q C 2.068 178.033 176.000 -0.059 0.000 0.982 305 Q CA 1.439 57.177 55.803 -0.109 0.000 0.850 305 Q CB -0.358 28.326 28.738 -0.090 0.000 0.901 305 Q HN 0.257 nan 8.270 nan 0.000 0.422 306 K N -0.193 120.175 120.400 -0.053 0.000 2.057 306 K HA -0.146 4.175 4.320 0.002 0.000 0.207 306 K C 2.032 178.639 176.600 0.011 0.000 1.049 306 K CA 0.939 57.216 56.287 -0.016 0.000 0.931 306 K CB -0.224 32.276 32.500 0.001 0.000 0.714 306 K HN 0.082 nan 8.250 nan 0.000 0.440 307 F N 2.212 122.100 119.950 -0.103 0.000 2.075 307 F HA -0.233 4.295 4.527 0.002 0.000 0.297 307 F C 1.692 177.450 175.800 -0.070 0.000 1.113 307 F CA 1.894 59.851 58.000 -0.071 0.000 1.218 307 F CB -0.194 38.843 39.000 0.062 0.000 0.984 307 F HN 0.115 nan 8.300 nan 0.000 0.472 308 D N 0.060 120.537 120.400 0.129 0.000 2.149 308 D HA -0.155 4.486 4.640 0.002 0.000 0.198 308 D C 2.421 178.680 176.300 -0.068 0.000 0.990 308 D CA 1.492 55.512 54.000 0.033 0.000 0.839 308 D CB -1.043 39.785 40.800 0.046 0.000 0.948 308 D HN 0.462 nan 8.370 nan 0.000 0.460 309 G N 0.215 108.974 108.800 -0.068 0.000 2.408 309 G HA2 -0.284 3.677 3.960 0.002 0.000 0.217 309 G HA3 -0.284 3.677 3.960 0.002 0.000 0.217 309 G C 1.482 176.309 174.900 -0.120 0.000 1.150 309 G CA 0.595 45.648 45.100 -0.078 0.000 0.776 309 G HN 0.294 nan 8.290 nan 0.000 0.542 310 Q N -0.707 118.986 119.800 -0.179 0.000 2.084 310 Q HA -0.069 4.272 4.340 0.002 0.000 0.202 310 Q C 2.432 178.273 176.000 -0.265 0.000 0.978 310 Q CA 1.033 56.698 55.803 -0.231 0.000 0.844 310 Q CB -0.205 28.345 28.738 -0.314 0.000 0.898 310 Q HN 0.371 nan 8.270 nan 0.000 0.426 311 L N 0.323 121.337 121.223 -0.349 0.000 2.046 311 L HA -0.105 4.236 4.340 0.002 0.000 0.208 311 L C 2.181 178.957 176.870 -0.156 0.000 1.077 311 L CA 2.118 56.782 54.840 -0.293 0.000 0.747 311 L CB -0.847 41.022 42.059 -0.316 0.000 0.896 311 L HN 0.277 nan 8.230 nan 0.000 0.432 312 A N -0.992 121.756 122.820 -0.121 0.000 1.898 312 A HA -0.217 4.104 4.320 0.002 0.000 0.216 312 A C 2.326 179.867 177.584 -0.071 0.000 1.181 312 A CA 1.757 53.748 52.037 -0.077 0.000 0.620 312 A CB -0.429 18.536 19.000 -0.058 0.000 0.819 312 A HN 0.437 nan 8.150 nan 0.000 0.442 313 K N -0.486 119.865 120.400 -0.082 0.000 2.097 313 K HA -0.159 4.162 4.320 0.002 0.000 0.206 313 K C 2.100 178.660 176.600 -0.067 0.000 1.049 313 K CA 1.469 57.716 56.287 -0.067 0.000 0.933 313 K CB -0.086 32.372 32.500 -0.070 0.000 0.717 313 K HN 0.713 nan 8.250 nan 0.000 0.442 314 E N 0.302 120.448 120.200 -0.090 0.000 2.047 314 E HA -0.158 4.193 4.350 0.002 0.000 0.191 314 E C 1.633 178.197 176.600 -0.059 0.000 0.987 314 E CA 1.502 57.854 56.400 -0.080 0.000 0.799 314 E CB 0.105 29.739 29.700 -0.110 0.000 0.752 314 E HN 0.141 nan 8.360 nan 0.000 0.449 315 T N 0.716 115.233 114.554 -0.061 0.000 2.699 315 T HA -0.183 4.168 4.350 0.002 0.000 0.268 315 T C 1.691 176.371 174.700 -0.033 0.000 1.036 315 T CA 1.379 63.454 62.100 -0.043 0.000 1.147 315 T CB -0.363 68.480 68.868 -0.041 0.000 0.862 315 T HN 0.336 nan 8.240 nan 0.000 0.446 316 A N 0.840 123.638 122.820 -0.036 0.000 2.277 316 A HA 0.441 4.761 4.320 0.002 0.000 0.208 316 A C 1.385 178.954 177.584 -0.024 0.000 1.202 316 A CA 0.846 52.867 52.037 -0.028 0.000 0.762 316 A CB -1.394 17.588 19.000 -0.029 0.000 0.770 316 A HN 0.884 nan 8.150 nan 0.000 0.487 317 G N 0.000 108.784 108.800 -0.026 0.000 5.446 317 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 317 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 317 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925