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 1lmk_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGTEL MKPGRSLKIS cKTTGYIFSN YWIEWVKQRP GHGLEWIGKI DATA SEQUENCE LPGGGSNTYN DKFKGKATFT ADTSSNIAYM QLSSLTSEDS AVYYcARGED DATA SEQUENCE YYAYWYVLDY WGQGTTVTVS SGGGGSXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXD DATA SEQUENCE IELTQSPLSL PVSLGDQASI ScRSSQSLVH SNGNTSLHWY LKKPGQSPKL DATA SEQUENCE LIYKVSTRFS GVPDRFSGSG SGTDFTLKIS RVEAEDLGVY FcSQSTHVPF DATA SEQUENCE TFGSGTKLEL K 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.985 176.094 -0.181 0.000 1.182 2 V CA 0.000 62.126 62.300 -0.290 0.000 1.235 2 V CB 0.000 31.450 31.823 -0.622 0.000 1.184 3 Q N 4.179 123.967 119.800 -0.021 0.000 2.304 3 Q HA 0.734 5.012 4.340 -0.103 0.000 0.270 3 Q C -2.083 173.953 176.000 0.061 0.000 1.035 3 Q CA -0.912 54.907 55.803 0.027 0.000 0.781 3 Q CB 2.270 31.021 28.738 0.022 0.000 1.261 3 Q HN 0.941 nan 8.270 nan 0.000 0.444 4 L N 3.845 125.113 121.223 0.075 0.000 2.316 4 L HA 0.485 4.763 4.340 -0.103 0.000 0.280 4 L C -0.740 176.164 176.870 0.057 0.000 1.006 4 L CA -0.423 54.452 54.840 0.059 0.000 0.836 4 L CB 1.913 43.993 42.059 0.035 0.000 1.221 4 L HN 0.634 nan 8.230 nan 0.000 0.418 5 Q N 3.118 122.940 119.800 0.037 0.000 2.330 5 Q HA 0.428 4.706 4.340 -0.103 0.000 0.269 5 Q C -1.208 174.819 176.000 0.046 0.000 1.022 5 Q CA -0.577 55.256 55.803 0.049 0.000 0.796 5 Q CB 2.285 31.046 28.738 0.038 0.000 1.271 5 Q HN 0.557 nan 8.270 nan 0.000 0.450 6 Q N 0.682 120.528 119.800 0.076 0.000 2.195 6 Q HA 0.463 4.741 4.340 -0.103 0.000 0.250 6 Q C -0.359 175.697 176.000 0.095 0.000 0.988 6 Q CA -0.803 55.061 55.803 0.102 0.000 0.911 6 Q CB 1.708 30.534 28.738 0.146 0.000 1.258 6 Q HN 0.774 nan 8.270 nan 0.000 0.475 7 S N -0.392 115.374 115.700 0.109 0.000 2.600 7 S HA 0.415 4.823 4.470 -0.103 0.000 0.265 7 S C 0.488 175.138 174.600 0.083 0.000 1.325 7 S CA -0.594 57.661 58.200 0.092 0.000 1.002 7 S CB 0.560 63.822 63.200 0.103 0.000 0.921 7 S HN 0.707 nan 8.310 nan 0.000 0.554 8 G N 0.171 109.011 108.800 0.067 0.000 2.653 8 G HA2 0.402 4.300 3.960 -0.103 0.000 0.265 8 G HA3 0.402 4.300 3.960 -0.103 0.000 0.265 8 G C 0.232 175.165 174.900 0.055 0.000 1.237 8 G CA -0.218 44.917 45.100 0.058 0.000 0.946 8 G HN 1.058 nan 8.290 nan 0.000 0.522 9 T N -0.481 114.102 114.554 0.049 0.000 2.933 9 T HA 0.157 4.445 4.350 -0.103 0.000 0.306 9 T C -0.250 174.475 174.700 0.041 0.000 1.045 9 T CA 0.253 62.381 62.100 0.047 0.000 1.143 9 T CB 0.363 69.256 68.868 0.041 0.000 1.003 9 T HN 0.341 nan 8.240 nan 0.000 0.540 10 E N 4.194 124.420 120.200 0.043 0.000 2.165 10 E HA 0.323 4.611 4.350 -0.103 0.000 0.266 10 E C -0.559 176.060 176.600 0.031 0.000 0.889 10 E CA -0.551 55.869 56.400 0.033 0.000 0.756 10 E CB 1.723 31.439 29.700 0.026 0.000 1.131 10 E HN 0.673 nan 8.360 nan 0.000 0.411 11 L N 3.806 125.043 121.223 0.024 0.000 2.287 11 L HA 0.373 4.651 4.340 -0.103 0.000 0.280 11 L C 0.117 176.996 176.870 0.015 0.000 1.055 11 L CA -0.404 54.449 54.840 0.022 0.000 0.863 11 L CB 0.108 42.179 42.059 0.020 0.000 1.245 11 L HN 0.243 nan 8.230 nan 0.000 0.432 12 M N 2.211 121.820 119.600 0.015 0.000 2.471 12 M HA 0.487 4.905 4.480 -0.103 0.000 0.309 12 M C 0.005 176.308 176.300 0.006 0.000 1.186 12 M CA -0.790 54.514 55.300 0.007 0.000 1.008 12 M CB 1.638 34.239 32.600 0.002 0.000 1.551 12 M HN 0.262 nan 8.290 nan 0.000 0.477 13 K N 1.226 121.626 120.400 -0.000 0.000 2.098 13 K HA 0.553 4.812 4.320 -0.103 0.000 0.258 13 K C -2.425 174.173 176.600 -0.004 0.000 0.973 13 K CA -1.951 54.336 56.287 -0.001 0.000 0.898 13 K CB 0.236 32.733 32.500 -0.004 0.000 1.057 13 K HN 0.261 nan 8.250 nan 0.000 0.447 14 P HA 0.044 nan 4.420 nan 0.000 0.269 14 P C 0.707 177.999 177.300 -0.013 0.000 1.209 14 P CA 0.856 63.952 63.100 -0.006 0.000 0.776 14 P CB 0.561 32.258 31.700 -0.005 0.000 0.876 15 G N 1.397 110.186 108.800 -0.018 0.000 2.383 15 G HA2 -0.287 3.612 3.960 -0.103 0.000 0.229 15 G HA3 -0.287 3.612 3.960 -0.103 0.000 0.229 15 G C 0.622 175.506 174.900 -0.027 0.000 1.089 15 G CA 0.124 45.209 45.100 -0.024 0.000 0.640 15 G HN 0.693 nan 8.290 nan 0.000 0.510 16 R N 1.620 122.106 120.500 -0.023 0.000 2.862 16 R HA 0.489 4.767 4.340 -0.103 0.000 0.267 16 R C 0.538 176.816 176.300 -0.037 0.000 0.995 16 R CA 1.214 57.298 56.100 -0.027 0.000 1.140 16 R CB 0.281 30.569 30.300 -0.020 0.000 1.031 16 R HN 0.512 nan 8.270 nan 0.000 0.459 17 S N 1.516 117.191 115.700 -0.043 0.000 2.566 17 S HA 0.775 5.183 4.470 -0.103 0.000 0.298 17 S C -1.533 173.032 174.600 -0.059 0.000 1.083 17 S CA -0.842 57.324 58.200 -0.058 0.000 0.978 17 S CB 0.638 63.801 63.200 -0.060 0.000 1.073 17 S HN 0.517 nan 8.310 nan 0.000 0.491 18 L N 2.542 123.718 121.223 -0.079 0.000 2.505 18 L HA 0.723 5.001 4.340 -0.103 0.000 0.259 18 L C -1.563 175.250 176.870 -0.096 0.000 0.952 18 L CA -0.634 54.161 54.840 -0.075 0.000 0.840 18 L CB 1.865 43.883 42.059 -0.068 0.000 1.358 18 L HN 0.697 nan 8.230 nan 0.000 0.409 19 K N 5.366 125.729 120.400 -0.061 0.000 2.345 19 K HA 0.683 4.941 4.320 -0.103 0.000 0.255 19 K C -1.360 175.254 176.600 0.024 0.000 0.934 19 K CA -0.772 55.492 56.287 -0.038 0.000 0.801 19 K CB 1.600 34.086 32.500 -0.024 0.000 1.137 19 K HN 0.773 nan 8.250 nan 0.000 0.424 20 I N 0.775 121.359 120.570 0.024 0.000 2.530 20 I HA 0.463 4.572 4.170 -0.103 0.000 0.297 20 I C -0.167 176.087 176.117 0.228 0.000 1.011 20 I CA -0.866 60.496 61.300 0.104 0.000 1.107 20 I CB 2.004 40.037 38.000 0.054 0.000 1.285 20 I HN 0.595 nan 8.210 nan 0.000 0.436 21 S N 3.839 119.687 115.700 0.246 0.000 2.722 21 S HA 0.620 5.028 4.470 -0.103 0.000 0.292 21 S C -0.494 174.190 174.600 0.139 0.000 1.135 21 S CA -0.683 57.558 58.200 0.069 0.000 1.003 21 S CB 1.825 65.017 63.200 -0.014 0.000 1.067 21 S HN 0.888 nan 8.310 nan 0.000 0.546 22 c N 2.101 120.694 118.600 -0.011 0.000 2.949 22 c HA 0.485 4.993 4.570 -0.103 0.000 0.306 22 c C -0.319 173.720 174.090 -0.086 0.000 1.045 22 c CA -0.648 55.675 56.329 -0.010 0.000 1.414 22 c CB -0.612 41.846 42.510 -0.088 0.000 1.854 22 c HN 0.979 nan 8.230 nan 0.000 0.487 23 K N 4.161 124.517 120.400 -0.074 0.000 2.262 23 K HA 0.251 4.509 4.320 -0.103 0.000 0.288 23 K C 0.712 177.279 176.600 -0.056 0.000 1.090 23 K CA 0.282 56.509 56.287 -0.101 0.000 0.918 23 K CB 0.635 33.092 32.500 -0.072 0.000 1.139 23 K HN 0.862 nan 8.250 nan 0.000 0.462 24 T N 0.543 115.060 114.554 -0.063 0.000 2.922 24 T HA 0.451 4.739 4.350 -0.103 0.000 0.285 24 T C 0.287 174.954 174.700 -0.054 0.000 1.005 24 T CA -0.551 61.573 62.100 0.039 0.000 1.061 24 T CB 1.594 70.598 68.868 0.227 0.000 1.007 24 T HN 0.576 nan 8.240 nan 0.000 0.502 25 T N -2.761 111.803 114.554 0.016 0.000 2.787 25 T HA 0.645 4.934 4.350 -0.103 0.000 0.297 25 T C 0.959 175.694 174.700 0.060 0.000 1.221 25 T CA -0.120 61.962 62.100 -0.029 0.000 1.006 25 T CB 1.017 69.865 68.868 -0.032 0.000 1.328 25 T HN 1.943 nan 8.240 nan 0.000 0.509 26 G N 0.120 108.931 108.800 0.018 0.000 2.184 26 G HA2 -0.135 3.763 3.960 -0.103 0.000 0.264 26 G HA3 -0.135 3.763 3.960 -0.103 0.000 0.264 26 G C -0.087 174.909 174.900 0.160 0.000 0.975 26 G CA 1.342 46.476 45.100 0.056 0.000 0.642 26 G HN 2.015 nan 8.290 nan 0.000 0.536 27 Y N -2.228 118.067 120.300 -0.009 0.000 2.725 27 Y HA 0.731 5.219 4.550 -0.104 0.000 0.333 27 Y C -0.550 175.417 175.900 0.112 0.000 1.242 27 Y CA -2.648 55.485 58.100 0.054 0.000 1.059 27 Y CB 0.399 38.905 38.460 0.076 0.000 1.306 27 Y HN 0.047 nan 8.280 nan 0.000 0.454 28 I N 3.815 124.441 120.570 0.093 0.000 2.389 28 I HA 0.012 4.120 4.170 -0.103 0.000 0.295 28 I C 1.227 177.301 176.117 -0.071 0.000 1.117 28 I CA -0.250 61.037 61.300 -0.022 0.000 1.317 28 I CB -1.120 36.890 38.000 0.016 0.000 1.431 28 I HN 0.853 nan 8.210 nan 0.000 0.521 29 F N 4.939 124.648 119.950 -0.401 0.000 2.214 29 F HA -0.316 4.148 4.527 -0.104 0.000 0.302 29 F C 2.035 177.782 175.800 -0.089 0.000 1.063 29 F CA 1.916 59.716 58.000 -0.334 0.000 1.319 29 F CB 0.079 38.923 39.000 -0.260 0.000 1.046 29 F HN 0.522 nan 8.300 nan 0.000 0.505 30 S N -1.331 114.322 115.700 -0.078 0.000 2.540 30 S HA 0.046 4.454 4.470 -0.103 0.000 0.218 30 S C 1.342 175.840 174.600 -0.170 0.000 0.977 30 S CA 0.259 58.349 58.200 -0.183 0.000 0.918 30 S CB -0.156 62.981 63.200 -0.105 0.000 0.806 30 S HN 0.409 nan 8.310 nan 0.000 0.496 31 N N 0.920 119.537 118.700 -0.137 0.000 2.415 31 N HA 0.102 4.780 4.740 -0.103 0.000 0.176 31 N C -0.720 174.590 175.510 -0.332 0.000 1.042 31 N CA 0.554 53.449 53.050 -0.258 0.000 0.902 31 N CB 0.138 38.399 38.487 -0.377 0.000 0.986 31 N HN 0.343 nan 8.380 nan 0.000 0.447 32 Y N -1.481 118.883 120.300 0.107 0.000 2.524 32 Y HA 0.419 4.906 4.550 -0.104 0.000 0.344 32 Y C -0.681 175.218 175.900 -0.002 0.000 1.012 32 Y CA -1.175 56.997 58.100 0.120 0.000 1.068 32 Y CB 0.580 39.117 38.460 0.128 0.000 1.249 32 Y HN -0.124 nan 8.280 nan 0.000 0.468 33 W N 3.165 124.474 121.300 0.016 0.000 2.272 33 W HA 0.423 5.018 4.660 -0.108 0.000 0.318 33 W C -0.616 175.808 176.519 -0.159 0.000 1.255 33 W CA -0.392 56.881 57.345 -0.119 0.000 1.200 33 W CB 0.462 29.828 29.460 -0.157 0.000 1.170 33 W HN 0.118 nan 8.180 nan 0.000 0.549 34 I N 3.842 124.405 120.570 -0.012 0.000 2.325 34 I HA 0.147 4.255 4.170 -0.103 0.000 0.291 34 I C 0.170 176.124 176.117 -0.271 0.000 1.019 34 I CA -0.893 60.289 61.300 -0.196 0.000 1.302 34 I CB 0.391 38.239 38.000 -0.253 0.000 1.401 34 I HN 0.469 nan 8.210 nan 0.000 0.485 35 E N 5.637 125.622 120.200 -0.358 0.000 2.199 35 E HA 0.360 4.648 4.350 -0.103 0.000 0.269 35 E C -1.563 174.752 176.600 -0.474 0.000 0.899 35 E CA -0.659 55.576 56.400 -0.275 0.000 0.772 35 E CB 1.633 31.387 29.700 0.090 0.000 1.155 35 E HN 0.332 nan 8.360 nan 0.000 0.408 36 W N 1.388 122.487 121.300 -0.335 0.000 2.496 36 W HA 0.487 5.092 4.660 -0.091 0.000 0.327 36 W C -0.532 175.920 176.519 -0.112 0.000 1.086 36 W CA -0.557 56.691 57.345 -0.162 0.000 1.222 36 W CB 1.243 30.682 29.460 -0.035 0.000 1.304 36 W HN 0.147 nan 8.180 nan 0.000 0.547 37 V N 2.956 123.079 119.914 0.347 0.000 2.686 37 V HA 0.344 4.402 4.120 -0.103 0.000 0.306 37 V C -0.367 175.931 176.094 0.340 0.000 1.065 37 V CA -1.601 60.904 62.300 0.342 0.000 0.894 37 V CB 1.664 33.793 31.823 0.509 0.000 1.004 37 V HN 0.469 nan 8.190 nan 0.000 0.424 38 K N 3.256 123.728 120.400 0.120 0.000 2.123 38 K HA 0.567 4.825 4.320 -0.103 0.000 0.259 38 K C -0.833 175.775 176.600 0.012 0.000 0.960 38 K CA -0.611 55.591 56.287 -0.141 0.000 0.872 38 K CB 1.261 33.640 32.500 -0.201 0.000 1.079 38 K HN 0.607 nan 8.250 nan 0.000 0.440 39 Q N 3.877 123.633 119.800 -0.074 0.000 2.589 39 Q HA 0.161 4.439 4.340 -0.103 0.000 0.245 39 Q C -1.526 174.446 176.000 -0.046 0.000 0.931 39 Q CA -0.404 55.433 55.803 0.057 0.000 0.730 39 Q CB 1.350 30.237 28.738 0.249 0.000 1.315 39 Q HN 0.682 nan 8.270 nan 0.000 0.469 40 R N 2.949 123.417 120.500 -0.053 0.000 2.441 40 R HA 0.419 4.697 4.340 -0.103 0.000 0.284 40 R C -2.238 174.076 176.300 0.022 0.000 1.070 40 R CA -1.450 54.584 56.100 -0.111 0.000 1.047 40 R CB 0.704 30.809 30.300 -0.325 0.000 1.016 40 R HN 0.224 nan 8.270 nan 0.000 0.477 41 P HA -0.005 nan 4.420 nan 0.000 0.261 41 P C -0.076 177.378 177.300 0.257 0.000 1.183 41 P CA 1.087 64.252 63.100 0.108 0.000 0.761 41 P CB 0.723 32.465 31.700 0.070 0.000 0.785 42 G N 1.237 110.151 108.800 0.189 0.000 2.153 42 G HA2 -0.226 3.672 3.960 -0.103 0.000 0.252 42 G HA3 -0.226 3.672 3.960 -0.103 0.000 0.252 42 G C -0.039 174.926 174.900 0.108 0.000 0.994 42 G CA 0.063 45.245 45.100 0.138 0.000 0.698 42 G HN 0.648 nan 8.290 nan 0.000 0.521 43 H N -1.070 118.018 119.070 0.030 0.000 2.855 43 H HA 0.670 5.166 4.556 -0.101 0.000 0.363 43 H C 1.025 176.377 175.328 0.040 0.000 1.185 43 H CA 0.127 56.198 56.048 0.038 0.000 1.174 43 H CB 0.949 30.740 29.762 0.049 0.000 1.857 43 H HN 0.391 nan 8.280 nan 0.000 0.565 44 G N -0.061 108.846 108.800 0.177 0.000 2.516 44 G HA2 0.358 4.256 3.960 -0.103 0.000 0.276 44 G HA3 0.358 4.256 3.960 -0.103 0.000 0.276 44 G C -0.559 174.419 174.900 0.132 0.000 1.390 44 G CA -0.627 44.540 45.100 0.112 0.000 1.050 44 G HN 0.419 nan 8.290 nan 0.000 0.519 45 L N -0.183 121.105 121.223 0.108 0.000 2.325 45 L HA 0.470 4.748 4.340 -0.103 0.000 0.279 45 L C 0.083 177.057 176.870 0.173 0.000 1.054 45 L CA -0.280 54.639 54.840 0.132 0.000 0.804 45 L CB 1.615 43.731 42.059 0.094 0.000 1.200 45 L HN 0.522 nan 8.230 nan 0.000 0.436 46 E N 1.050 121.372 120.200 0.204 0.000 2.277 46 E HA 0.254 4.543 4.350 -0.103 0.000 0.266 46 E C -1.755 175.006 176.600 0.269 0.000 0.901 46 E CA -0.697 55.854 56.400 0.251 0.000 0.782 46 E CB 2.499 32.372 29.700 0.287 0.000 1.228 46 E HN 0.429 nan 8.360 nan 0.000 0.424 47 W N 4.497 125.856 121.300 0.098 0.000 2.314 47 W HA 0.363 4.964 4.660 -0.099 0.000 0.310 47 W C -0.191 176.330 176.519 0.004 0.000 1.075 47 W CA -0.334 57.059 57.345 0.080 0.000 1.253 47 W CB 0.415 29.929 29.460 0.090 0.000 1.238 47 W HN 0.600 nan 8.180 nan 0.000 0.440 48 I N 4.976 125.246 120.570 -0.501 0.000 2.400 48 I HA 0.216 4.324 4.170 -0.103 0.000 0.248 48 I C 1.496 177.278 176.117 -0.558 0.000 1.109 48 I CA 1.259 62.167 61.300 -0.653 0.000 1.425 48 I CB -0.536 37.186 38.000 -0.465 0.000 1.094 48 I HN 0.627 nan 8.210 nan 0.000 0.425 49 G N 1.049 109.173 108.800 -1.126 0.000 2.368 49 G HA2 0.225 4.123 3.960 -0.103 0.000 0.269 49 G HA3 0.225 4.123 3.960 -0.103 0.000 0.269 49 G C -1.684 172.831 174.900 -0.641 0.000 1.291 49 G CA -0.486 43.864 45.100 -1.250 0.000 0.903 49 G HN 0.209 nan 8.290 nan 0.000 0.483 50 K N -1.259 119.032 120.400 -0.181 0.000 2.597 50 K HA 0.765 5.023 4.320 -0.103 0.000 0.282 50 K C -1.742 174.892 176.600 0.056 0.000 0.975 50 K CA -0.959 55.262 56.287 -0.111 0.000 0.867 50 K CB 2.489 35.118 32.500 0.216 0.000 1.465 50 K HN 0.907 nan 8.250 nan 0.000 0.417 51 I N 1.906 122.493 120.570 0.029 0.000 2.608 51 I HA 0.344 4.452 4.170 -0.103 0.000 0.295 51 I C -1.671 174.291 176.117 -0.259 0.000 1.049 51 I CA -1.546 59.750 61.300 -0.007 0.000 1.063 51 I CB 2.044 40.018 38.000 -0.044 0.000 1.248 51 I HN 0.678 nan 8.210 nan 0.000 0.424 52 L N 9.694 130.468 121.223 -0.747 0.000 2.277 52 L HA 0.625 4.903 4.340 -0.103 0.000 0.284 52 L C -2.475 174.067 176.870 -0.548 0.000 1.028 52 L CA -2.247 51.959 54.840 -1.057 0.000 0.835 52 L CB 0.701 41.730 42.059 -1.716 0.000 1.215 52 L HN 0.307 nan 8.230 nan 0.000 0.425 53 P HA 0.337 nan 4.420 nan 0.000 0.266 53 P C 0.593 177.785 177.300 -0.180 0.000 1.195 53 P CA 0.870 63.793 63.100 -0.296 0.000 0.768 53 P CB 0.863 32.206 31.700 -0.595 0.000 0.838 54 G N 2.237 111.002 108.800 -0.057 0.000 4.165 54 G HA2 -0.254 3.644 3.960 -0.103 0.000 0.211 54 G HA3 -0.254 3.644 3.960 -0.103 0.000 0.211 54 G C 1.337 176.210 174.900 -0.044 0.000 1.469 54 G CA 0.214 45.291 45.100 -0.038 0.000 0.964 54 G HN 0.725 nan 8.290 nan 0.000 0.613 55 G N 0.382 109.132 108.800 -0.083 0.000 2.494 55 G HA2 0.457 4.355 3.960 -0.103 0.000 0.216 55 G HA3 0.457 4.355 3.960 -0.103 0.000 0.216 55 G C 1.952 176.812 174.900 -0.067 0.000 1.140 55 G CA 1.989 47.049 45.100 -0.067 0.000 0.801 55 G HN 2.386 nan 8.290 nan 0.000 0.536 56 G N -0.369 108.364 108.800 -0.112 0.000 2.143 56 G HA2 -0.252 3.646 3.960 -0.103 0.000 0.248 56 G HA3 -0.252 3.646 3.960 -0.103 0.000 0.248 56 G C 0.545 175.408 174.900 -0.062 0.000 0.991 56 G CA 0.891 45.952 45.100 -0.065 0.000 0.689 56 G HN 1.137 nan 8.290 nan 0.000 0.522 57 S N -0.326 115.281 115.700 -0.156 0.000 2.558 57 S HA 0.379 4.787 4.470 -0.103 0.000 0.287 57 S C 0.370 174.974 174.600 0.007 0.000 1.321 57 S CA 0.536 58.684 58.200 -0.086 0.000 1.048 57 S CB 0.442 63.521 63.200 -0.201 0.000 0.844 57 S HN 0.517 nan 8.310 nan 0.000 0.512 58 N N 1.029 119.851 118.700 0.204 0.000 2.242 58 N HA 0.507 5.185 4.740 -0.103 0.000 0.292 58 N C -1.815 173.845 175.510 0.249 0.000 1.125 58 N CA -0.409 52.791 53.050 0.251 0.000 0.783 58 N CB 2.361 40.964 38.487 0.193 0.000 1.558 58 N HN 0.602 nan 8.380 nan 0.000 0.472 59 T N 1.985 116.615 114.554 0.127 0.000 3.143 59 T HA 0.376 4.665 4.350 -0.103 0.000 0.312 59 T C -1.302 173.361 174.700 -0.063 0.000 0.986 59 T CA -0.366 61.805 62.100 0.118 0.000 1.024 59 T CB 0.266 69.259 68.868 0.208 0.000 1.030 59 T HN 0.217 nan 8.240 nan 0.000 0.448 60 Y N 2.226 122.674 120.300 0.248 0.000 2.420 60 Y HA 0.523 5.041 4.550 -0.054 0.000 0.334 60 Y C 0.711 176.774 175.900 0.272 0.000 1.094 60 Y CA -1.202 56.991 58.100 0.156 0.000 1.126 60 Y CB 1.027 39.528 38.460 0.068 0.000 1.217 60 Y HN 0.491 nan 8.280 nan 0.000 0.462 61 N N 2.015 120.977 118.700 0.437 0.000 2.497 61 N HA -0.025 4.653 4.740 -0.103 0.000 0.271 61 N C 0.425 176.182 175.510 0.412 0.000 1.142 61 N CA 0.117 53.497 53.050 0.551 0.000 0.965 61 N CB 0.749 39.618 38.487 0.637 0.000 1.077 61 N HN 0.631 nan 8.380 nan 0.000 0.462 62 D N 2.809 123.388 120.400 0.299 0.000 2.170 62 D HA -0.268 4.310 4.640 -0.103 0.000 0.193 62 D C 1.350 177.718 176.300 0.114 0.000 1.004 62 D CA 1.449 55.557 54.000 0.180 0.000 0.860 62 D CB 0.049 40.926 40.800 0.127 0.000 0.931 62 D HN 0.761 nan 8.370 nan 0.000 0.448 63 K N -0.281 120.190 120.400 0.118 0.000 2.211 63 K HA -0.141 4.117 4.320 -0.103 0.000 0.204 63 K C 1.472 177.885 176.600 -0.311 0.000 1.047 63 K CA 0.956 57.189 56.287 -0.091 0.000 0.935 63 K CB -0.149 32.294 32.500 -0.095 0.000 0.728 63 K HN 0.124 nan 8.250 nan 0.000 0.452 64 F N 1.154 121.139 119.950 0.058 0.000 2.721 64 F HA 0.220 4.696 4.527 -0.084 0.000 0.301 64 F C 0.219 175.945 175.800 -0.124 0.000 1.096 64 F CA -0.263 57.738 58.000 0.002 0.000 1.308 64 F CB 0.364 39.395 39.000 0.052 0.000 1.086 64 F HN -0.287 nan 8.300 nan 0.000 0.587 65 K N 0.618 121.015 120.400 -0.006 0.000 2.472 65 K HA 0.270 4.528 4.320 -0.103 0.000 0.280 65 K C 1.159 177.640 176.600 -0.199 0.000 1.028 65 K CA 1.012 57.173 56.287 -0.210 0.000 1.045 65 K CB 0.021 32.465 32.500 -0.093 0.000 0.902 65 K HN 0.367 nan 8.250 nan 0.000 0.478 66 G N 2.305 110.947 108.800 -0.264 0.000 2.194 66 G HA2 -0.274 3.624 3.960 -0.103 0.000 0.236 66 G HA3 -0.274 3.624 3.960 -0.103 0.000 0.236 66 G C 0.841 175.643 174.900 -0.163 0.000 0.987 66 G CA 0.632 45.620 45.100 -0.187 0.000 0.635 66 G HN 0.580 nan 8.290 nan 0.000 0.520 67 K N 0.449 120.754 120.400 -0.159 0.000 2.410 67 K HA 0.722 4.980 4.320 -0.103 0.000 0.204 67 K C 1.163 177.681 176.600 -0.137 0.000 1.268 67 K CA 1.448 57.679 56.287 -0.094 0.000 0.896 67 K CB 0.003 32.505 32.500 0.005 0.000 1.401 67 K HN 1.028 nan 8.250 nan 0.000 0.479 68 A N 0.707 123.416 122.820 -0.185 0.000 2.290 68 A HA 0.615 4.873 4.320 -0.103 0.000 0.310 68 A C -0.899 176.363 177.584 -0.536 0.000 1.202 68 A CA -0.240 51.597 52.037 -0.334 0.000 0.837 68 A CB 0.785 19.603 19.000 -0.303 0.000 1.139 68 A HN 0.224 nan 8.150 nan 0.000 0.509 69 T N 3.056 117.346 114.554 -0.440 0.000 2.881 69 T HA 0.545 4.833 4.350 -0.103 0.000 0.291 69 T C -1.129 173.483 174.700 -0.147 0.000 0.990 69 T CA -0.063 61.853 62.100 -0.307 0.000 0.976 69 T CB 0.083 68.839 68.868 -0.186 0.000 0.970 69 T HN 0.348 nan 8.240 nan 0.000 0.438 70 F N 2.860 122.906 119.950 0.159 0.000 2.399 70 F HA 0.708 5.190 4.527 -0.076 0.000 0.334 70 F C 1.204 177.075 175.800 0.118 0.000 1.097 70 F CA -0.960 57.091 58.000 0.085 0.000 1.076 70 F CB 1.461 40.513 39.000 0.087 0.000 1.162 70 F HN 0.519 nan 8.300 nan 0.000 0.495 71 T N -0.728 114.049 114.554 0.371 0.000 2.843 71 T HA 0.899 5.187 4.350 -0.103 0.000 0.302 71 T C -1.306 173.596 174.700 0.337 0.000 1.232 71 T CA -1.056 61.221 62.100 0.294 0.000 1.009 71 T CB 1.916 70.928 68.868 0.240 0.000 1.254 71 T HN 0.913 nan 8.240 nan 0.000 0.504 72 A N 1.126 124.122 122.820 0.292 0.000 2.442 72 A HA 0.588 4.846 4.320 -0.103 0.000 0.284 72 A C -1.030 176.742 177.584 0.313 0.000 1.058 72 A CA -0.689 51.552 52.037 0.340 0.000 0.738 72 A CB 1.305 20.469 19.000 0.274 0.000 1.242 72 A HN 0.826 nan 8.150 nan 0.000 0.421 73 D N 3.526 124.106 120.400 0.300 0.000 2.383 73 D HA 0.144 4.722 4.640 -0.103 0.000 0.245 73 D C 1.502 177.855 176.300 0.089 0.000 1.263 73 D CA 0.731 54.837 54.000 0.176 0.000 0.936 73 D CB 0.695 41.596 40.800 0.168 0.000 1.053 73 D HN 0.570 nan 8.370 nan 0.000 0.507 74 T N -0.293 114.347 114.554 0.142 0.000 3.098 74 T HA -0.067 4.221 4.350 -0.103 0.000 0.266 74 T C 1.523 176.235 174.700 0.019 0.000 1.145 74 T CA 0.497 62.678 62.100 0.135 0.000 1.092 74 T CB 0.175 69.113 68.868 0.117 0.000 0.908 74 T HN 0.135 nan 8.240 nan 0.000 0.526 75 S N 1.512 117.203 115.700 -0.016 0.000 2.506 75 S HA 0.062 4.470 4.470 -0.103 0.000 0.230 75 S C 2.274 176.820 174.600 -0.091 0.000 1.066 75 S CA 0.416 58.592 58.200 -0.041 0.000 0.940 75 S CB 0.046 63.237 63.200 -0.016 0.000 0.818 75 S HN 0.737 nan 8.310 nan 0.000 0.518 76 S N 1.684 117.320 115.700 -0.106 0.000 2.501 76 S HA 0.140 4.548 4.470 -0.103 0.000 0.220 76 S C 0.490 174.908 174.600 -0.302 0.000 0.997 76 S CA -0.034 58.082 58.200 -0.141 0.000 0.919 76 S CB -0.380 62.784 63.200 -0.059 0.000 0.778 76 S HN 0.445 nan 8.310 nan 0.000 0.523 77 N N 0.853 119.240 118.700 -0.523 0.000 2.815 77 N HA -0.100 4.578 4.740 -0.103 0.000 0.248 77 N C -1.109 173.729 175.510 -1.119 0.000 1.110 77 N CA 0.844 53.179 53.050 -1.192 0.000 0.699 77 N CB -1.557 36.457 38.487 -0.789 0.000 1.040 77 N HN 0.536 nan 8.380 nan 0.000 0.555 78 I N 0.568 120.731 120.570 -0.677 0.000 2.465 78 I HA 0.550 4.658 4.170 -0.103 0.000 0.291 78 I C 0.492 176.424 176.117 -0.308 0.000 1.014 78 I CA -0.710 60.321 61.300 -0.448 0.000 1.093 78 I CB 1.919 39.688 38.000 -0.384 0.000 1.267 78 I HN 0.064 nan 8.210 nan 0.000 0.431 79 A N 6.164 128.913 122.820 -0.120 0.000 2.310 79 A HA 0.754 5.012 4.320 -0.103 0.000 0.299 79 A C -1.467 176.060 177.584 -0.096 0.000 1.147 79 A CA -0.130 51.984 52.037 0.130 0.000 0.818 79 A CB 0.478 19.661 19.000 0.305 0.000 1.096 79 A HN 0.590 nan 8.150 nan 0.000 0.495 80 Y N 0.385 120.911 120.300 0.377 0.000 2.462 80 Y HA 0.622 5.108 4.550 -0.106 0.000 0.346 80 Y C 0.037 175.932 175.900 -0.008 0.000 0.976 80 Y CA -0.639 57.583 58.100 0.202 0.000 1.044 80 Y CB 2.275 40.798 38.460 0.105 0.000 1.230 80 Y HN 0.642 nan 8.280 nan 0.000 0.455 81 M N 3.384 122.868 119.600 -0.192 0.000 2.259 81 M HA 0.357 4.775 4.480 -0.103 0.000 0.304 81 M C -1.637 174.492 176.300 -0.284 0.000 1.019 81 M CA -0.512 54.496 55.300 -0.488 0.000 0.922 81 M CB 1.919 33.676 32.600 -1.403 0.000 1.600 81 M HN 0.834 nan 8.290 nan 0.000 0.433 82 Q N 5.084 124.756 119.800 -0.213 0.000 2.333 82 Q HA 0.581 4.859 4.340 -0.103 0.000 0.268 82 Q C -1.927 173.942 176.000 -0.219 0.000 1.007 82 Q CA -0.630 55.062 55.803 -0.184 0.000 0.810 82 Q CB 1.579 30.247 28.738 -0.117 0.000 1.264 82 Q HN 0.755 nan 8.270 nan 0.000 0.452 83 L N 3.185 124.281 121.223 -0.212 0.000 2.265 83 L HA 0.421 4.699 4.340 -0.103 0.000 0.289 83 L C 0.299 177.094 176.870 -0.124 0.000 1.033 83 L CA -0.680 54.053 54.840 -0.180 0.000 0.814 83 L CB 1.390 43.314 42.059 -0.225 0.000 1.203 83 L HN 0.631 nan 8.230 nan 0.000 0.423 84 S N 0.969 116.602 115.700 -0.111 0.000 2.614 84 S HA 0.221 4.630 4.470 -0.103 0.000 0.265 84 S C 0.492 175.050 174.600 -0.069 0.000 1.303 84 S CA -0.778 57.367 58.200 -0.091 0.000 1.000 84 S CB 0.986 64.125 63.200 -0.101 0.000 0.935 84 S HN 0.611 nan 8.310 nan 0.000 0.551 85 S N 1.143 116.808 115.700 -0.060 0.000 3.843 85 S HA -0.135 4.273 4.470 -0.103 0.000 0.153 85 S C 0.267 174.845 174.600 -0.037 0.000 0.375 85 S CA 0.178 58.350 58.200 -0.046 0.000 1.383 85 S CB -1.700 61.472 63.200 -0.047 0.000 1.467 85 S HN 0.581 nan 8.310 nan 0.000 0.283 86 L N 2.590 123.795 121.223 -0.030 0.000 2.453 86 L HA 0.287 4.565 4.340 -0.103 0.000 0.272 86 L C 1.168 178.033 176.870 -0.008 0.000 1.182 86 L CA 0.041 54.872 54.840 -0.015 0.000 0.858 86 L CB 0.256 42.309 42.059 -0.010 0.000 1.120 86 L HN 0.665 nan 8.230 nan 0.000 0.474 87 T N -2.262 112.293 114.554 0.002 0.000 2.916 87 T HA 0.233 4.521 4.350 -0.103 0.000 0.292 87 T C 0.910 175.620 174.700 0.016 0.000 1.055 87 T CA -0.202 61.899 62.100 0.002 0.000 1.009 87 T CB 1.724 70.587 68.868 -0.008 0.000 1.118 87 T HN 0.581 nan 8.240 nan 0.000 0.497 88 S N 0.201 115.910 115.700 0.015 0.000 2.493 88 S HA -0.127 4.281 4.470 -0.103 0.000 0.243 88 S C 1.195 175.808 174.600 0.021 0.000 0.991 88 S CA 0.795 59.008 58.200 0.022 0.000 0.957 88 S CB -0.687 62.524 63.200 0.018 0.000 0.756 88 S HN 0.776 nan 8.310 nan 0.000 0.521 89 E N 1.121 121.330 120.200 0.015 0.000 2.482 89 E HA -0.039 4.249 4.350 -0.103 0.000 0.196 89 E C 0.579 177.201 176.600 0.037 0.000 1.047 89 E CA 0.603 57.004 56.400 0.000 0.000 0.869 89 E CB -0.172 29.521 29.700 -0.013 0.000 0.836 89 E HN 0.655 nan 8.360 nan 0.000 0.520 90 D N 0.692 121.142 120.400 0.083 0.000 2.333 90 D HA -0.002 4.576 4.640 -0.103 0.000 0.208 90 D C 0.226 176.648 176.300 0.204 0.000 0.984 90 D CA 0.293 54.406 54.000 0.188 0.000 0.873 90 D CB 0.153 41.038 40.800 0.143 0.000 0.935 90 D HN -0.138 nan 8.370 nan 0.000 0.521 91 S N 0.808 116.568 115.700 0.099 0.000 2.466 91 S HA 0.469 4.877 4.470 -0.103 0.000 0.286 91 S C 0.283 174.897 174.600 0.024 0.000 1.221 91 S CA -0.261 57.987 58.200 0.080 0.000 1.091 91 S CB 0.641 63.868 63.200 0.044 0.000 0.956 91 S HN 0.338 nan 8.310 nan 0.000 0.501 92 A N 3.401 126.229 122.820 0.013 0.000 2.467 92 A HA 0.693 4.951 4.320 -0.103 0.000 0.301 92 A C -1.427 176.055 177.584 -0.170 0.000 1.126 92 A CA -0.658 51.280 52.037 -0.164 0.000 0.632 92 A CB 0.719 19.463 19.000 -0.426 0.000 1.331 92 A HN 0.487 nan 8.150 nan 0.000 0.482 93 V N 0.816 120.568 119.914 -0.271 0.000 2.435 93 V HA 0.565 4.623 4.120 -0.103 0.000 0.290 93 V C -1.299 174.518 176.094 -0.462 0.000 1.030 93 V CA -0.187 61.951 62.300 -0.269 0.000 0.881 93 V CB 1.011 32.672 31.823 -0.270 0.000 0.983 93 V HN 0.676 nan 8.190 nan 0.000 0.445 94 Y N 4.043 124.201 120.300 -0.237 0.000 2.446 94 Y HA 0.717 5.201 4.550 -0.109 0.000 0.338 94 Y C -0.531 175.267 175.900 -0.170 0.000 1.055 94 Y CA -0.763 57.296 58.100 -0.068 0.000 1.101 94 Y CB 1.660 40.183 38.460 0.106 0.000 1.221 94 Y HN 0.521 nan 8.280 nan 0.000 0.460 95 Y N 0.315 120.878 120.300 0.438 0.000 2.524 95 Y HA 0.558 5.045 4.550 -0.104 0.000 0.347 95 Y C -0.504 175.426 175.900 0.050 0.000 1.005 95 Y CA -1.586 56.694 58.100 0.300 0.000 1.025 95 Y CB 1.627 40.339 38.460 0.419 0.000 1.275 95 Y HN 0.734 nan 8.280 nan 0.000 0.460 96 c N 0.723 119.236 118.600 -0.145 0.000 2.351 96 c HA 1.014 5.522 4.570 -0.103 0.000 0.326 96 c C -0.060 173.691 174.090 -0.564 0.000 1.272 96 c CA -0.706 55.117 56.329 -0.842 0.000 1.650 96 c CB 0.002 41.687 42.510 -1.375 0.000 2.257 96 c HN 1.000 nan 8.230 nan 0.000 0.505 97 A N 3.651 126.029 122.820 -0.737 0.000 2.401 97 A HA 0.814 5.072 4.320 -0.103 0.000 0.310 97 A C -0.332 176.931 177.584 -0.535 0.000 1.075 97 A CA -0.638 50.880 52.037 -0.866 0.000 0.746 97 A CB 1.060 19.130 19.000 -1.551 0.000 1.277 97 A HN 0.959 nan 8.150 nan 0.000 0.425 98 R N 1.527 121.794 120.500 -0.389 0.000 2.248 98 R HA 0.396 4.674 4.340 -0.103 0.000 0.328 98 R C 0.449 176.626 176.300 -0.205 0.000 1.067 98 R CA 0.819 56.762 56.100 -0.261 0.000 0.924 98 R CB 0.614 30.709 30.300 -0.342 0.000 1.013 98 R HN 0.917 nan 8.270 nan 0.000 0.454 99 G N 2.874 111.614 108.800 -0.100 0.000 3.434 99 G HA2 0.022 3.920 3.960 -0.103 0.000 0.197 99 G HA3 0.022 3.920 3.960 -0.103 0.000 0.197 99 G C -0.550 174.367 174.900 0.028 0.000 1.559 99 G CA -0.342 44.736 45.100 -0.037 0.000 0.852 99 G HN 0.656 nan 8.290 nan 0.000 0.682 100 E N 1.161 121.148 120.200 -0.355 0.000 2.459 100 E HA 0.044 4.332 4.350 -0.103 0.000 0.264 100 E C -0.306 176.437 176.600 0.239 0.000 1.055 100 E CA 0.047 56.207 56.400 -0.399 0.000 0.957 100 E CB 0.348 29.345 29.700 -1.173 0.000 0.952 100 E HN 0.488 nan 8.360 nan 0.000 0.448 101 D N 2.649 123.220 120.400 0.285 0.000 2.332 101 D HA -0.049 4.529 4.640 -0.103 0.000 0.252 101 D C 0.655 177.094 176.300 0.232 0.000 1.050 101 D CA -0.495 53.650 54.000 0.243 0.000 0.970 101 D CB 0.557 41.415 40.800 0.097 0.000 1.141 101 D HN 0.622 nan 8.370 nan 0.000 0.485 102 Y N 0.919 121.225 120.300 0.009 0.000 2.165 102 Y HA -0.270 4.219 4.550 -0.103 0.000 0.286 102 Y C 1.709 177.572 175.900 -0.062 0.000 1.155 102 Y CA 1.581 59.643 58.100 -0.064 0.000 1.164 102 Y CB -0.380 37.919 38.460 -0.268 0.000 0.978 102 Y HN 0.446 nan 8.280 nan 0.000 0.513 103 Y N 0.064 120.568 120.300 0.339 0.000 2.421 103 Y HA 0.085 4.574 4.550 -0.102 0.000 0.292 103 Y C 1.795 177.817 175.900 0.203 0.000 1.136 103 Y CA 1.030 59.316 58.100 0.310 0.000 1.255 103 Y CB -0.593 38.123 38.460 0.427 0.000 0.991 103 Y HN 0.231 nan 8.280 nan 0.000 0.552 104 A N -0.532 122.414 122.820 0.210 0.000 3.002 104 A HA -0.276 3.982 4.320 -0.103 0.000 0.272 104 A C 0.353 178.022 177.584 0.141 0.000 1.421 104 A CA 1.244 53.337 52.037 0.093 0.000 0.766 104 A CB -2.760 16.277 19.000 0.062 0.000 1.034 104 A HN 0.819 nan 8.150 nan 0.000 0.541 105 Y N -4.761 115.676 120.300 0.229 0.000 2.432 105 Y HA 0.549 5.038 4.550 -0.102 0.000 0.252 105 Y C 0.430 176.494 175.900 0.273 0.000 1.097 105 Y CA -0.410 57.811 58.100 0.202 0.000 1.250 105 Y CB 0.149 38.719 38.460 0.183 0.000 1.245 105 Y HN 0.681 nan 8.280 nan 0.000 0.522 106 W N 1.689 122.598 121.300 -0.652 0.000 2.587 106 W HA 0.536 5.134 4.660 -0.103 0.000 0.324 106 W C -2.306 174.150 176.519 -0.105 0.000 1.040 106 W CA -1.013 56.123 57.345 -0.348 0.000 1.222 106 W CB 1.814 31.017 29.460 -0.430 0.000 1.381 106 W HN -0.055 nan 8.180 nan 0.000 0.483 107 Y N 5.781 125.620 120.300 -0.767 0.000 2.379 107 Y HA 0.443 4.930 4.550 -0.106 0.000 0.342 107 Y C -1.758 173.638 175.900 -0.840 0.000 1.126 107 Y CA -1.228 56.503 58.100 -0.615 0.000 1.310 107 Y CB 0.391 38.625 38.460 -0.377 0.000 1.115 107 Y HN 0.136 nan 8.280 nan 0.000 0.505 108 V N 6.159 125.697 119.914 -0.626 0.000 2.752 108 V HA 0.310 4.368 4.120 -0.103 0.000 0.302 108 V C -0.462 175.542 176.094 -0.149 0.000 1.133 108 V CA -1.006 60.978 62.300 -0.526 0.000 0.919 108 V CB 2.525 33.736 31.823 -1.019 0.000 1.026 108 V HN 0.523 nan 8.190 nan 0.000 0.429 109 L N 4.550 125.741 121.223 -0.053 0.000 2.404 109 L HA 0.242 4.520 4.340 -0.103 0.000 0.277 109 L C 0.869 177.758 176.870 0.031 0.000 1.184 109 L CA -0.261 54.523 54.840 -0.093 0.000 1.013 109 L CB 0.021 42.021 42.059 -0.099 0.000 1.318 109 L HN 0.856 nan 8.230 nan 0.000 0.435 110 D N 0.674 121.029 120.400 -0.074 0.000 2.197 110 D HA -0.106 4.472 4.640 -0.103 0.000 0.212 110 D C 0.132 176.188 176.300 -0.407 0.000 0.963 110 D CA 0.856 54.746 54.000 -0.183 0.000 0.864 110 D CB -0.069 40.570 40.800 -0.268 0.000 1.009 110 D HN 0.189 nan 8.370 nan 0.000 0.479 111 Y N -0.729 119.541 120.300 -0.049 0.000 2.330 111 Y HA 0.446 4.933 4.550 -0.104 0.000 0.336 111 Y C -0.583 175.203 175.900 -0.190 0.000 1.036 111 Y CA -1.107 56.975 58.100 -0.030 0.000 1.125 111 Y CB 1.009 39.392 38.460 -0.129 0.000 1.194 111 Y HN -0.135 nan 8.280 nan 0.000 0.469 112 W N 1.353 122.670 121.300 0.029 0.000 2.632 112 W HA 0.660 5.257 4.660 -0.105 0.000 0.328 112 W C 0.370 176.924 176.519 0.058 0.000 1.044 112 W CA -1.144 56.200 57.345 -0.001 0.000 1.225 112 W CB 1.687 31.100 29.460 -0.078 0.000 1.396 112 W HN 0.707 nan 8.180 nan 0.000 0.499 113 G N 1.162 110.086 108.800 0.205 0.000 2.599 113 G HA2 0.269 4.167 3.960 -0.103 0.000 0.264 113 G HA3 0.269 4.167 3.960 -0.103 0.000 0.264 113 G C 0.300 175.399 174.900 0.331 0.000 1.200 113 G CA -0.472 44.746 45.100 0.196 0.000 0.896 113 G HN 0.525 nan 8.290 nan 0.000 0.536 114 Q N -0.410 119.543 119.800 0.255 0.000 2.515 114 Q HA 0.337 4.615 4.340 -0.103 0.000 0.212 114 Q C 1.084 177.264 176.000 0.301 0.000 0.970 114 Q CA 0.171 56.136 55.803 0.271 0.000 0.941 114 Q CB -0.673 28.166 28.738 0.169 0.000 0.998 114 Q HN 1.562 nan 8.270 nan 0.000 0.518 115 G N -0.571 108.388 108.800 0.266 0.000 2.879 115 G HA2 -0.094 3.804 3.960 -0.103 0.000 0.686 115 G HA3 -0.094 3.804 3.960 -0.103 0.000 0.686 115 G C -0.718 174.163 174.900 -0.031 0.000 1.115 115 G CA -0.386 44.641 45.100 -0.121 0.000 0.770 115 G HN 0.160 nan 8.290 nan 0.000 0.601 116 T N 2.358 116.892 114.554 -0.033 0.000 2.809 116 T HA 0.620 4.909 4.350 -0.103 0.000 0.284 116 T C 0.393 175.132 174.700 0.065 0.000 0.992 116 T CA -0.150 61.987 62.100 0.061 0.000 0.957 116 T CB 1.491 70.436 68.868 0.129 0.000 0.942 116 T HN 0.738 nan 8.240 nan 0.000 0.439 117 T N 3.554 118.139 114.554 0.051 0.000 2.729 117 T HA 0.380 4.668 4.350 -0.103 0.000 0.296 117 T C 0.105 174.860 174.700 0.093 0.000 0.928 117 T CA -0.340 61.795 62.100 0.057 0.000 1.045 117 T CB 0.265 69.155 68.868 0.036 0.000 0.902 117 T HN 0.310 nan 8.240 nan 0.000 0.500 118 V N 4.636 124.639 119.914 0.148 0.000 2.347 118 V HA 0.385 4.443 4.120 -0.103 0.000 0.280 118 V C 0.435 176.593 176.094 0.107 0.000 1.021 118 V CA -0.658 61.724 62.300 0.137 0.000 0.847 118 V CB 1.602 33.544 31.823 0.197 0.000 0.990 118 V HN 0.858 nan 8.190 nan 0.000 0.444 119 T N 4.686 119.280 114.554 0.068 0.000 2.842 119 T HA 0.360 4.648 4.350 -0.103 0.000 0.308 119 T C -0.165 174.560 174.700 0.042 0.000 1.041 119 T CA -0.254 61.877 62.100 0.052 0.000 0.964 119 T CB 1.208 70.100 68.868 0.039 0.000 0.972 119 T HN 0.335 nan 8.240 nan 0.000 0.460 120 V N 4.686 124.625 119.914 0.042 0.000 2.405 120 V HA 0.142 4.200 4.120 -0.103 0.000 0.264 120 V C 1.091 177.199 176.094 0.023 0.000 1.048 120 V CA -0.534 61.784 62.300 0.030 0.000 0.966 120 V CB 0.689 32.532 31.823 0.032 0.000 1.015 120 V HN 1.032 nan 8.190 nan 0.000 0.477 121 S N 2.790 118.501 115.700 0.018 0.000 4.117 121 S HA 0.051 4.459 4.470 -0.103 0.000 0.191 121 S C 1.058 175.665 174.600 0.012 0.000 1.308 121 S CA -0.294 57.915 58.200 0.015 0.000 0.906 121 S CB -0.094 63.114 63.200 0.013 0.000 1.565 121 S HN 0.663 nan 8.310 nan 0.000 0.439 122 S N 2.058 117.766 115.700 0.014 0.000 2.660 122 S HA 0.386 4.794 4.470 -0.103 0.000 0.223 122 S C 1.533 176.141 174.600 0.013 0.000 0.963 122 S CA 0.161 58.368 58.200 0.012 0.000 0.932 122 S CB -0.839 62.369 63.200 0.014 0.000 0.775 122 S HN 1.263 nan 8.310 nan 0.000 0.531 123 G N 0.855 109.662 108.800 0.013 0.000 2.528 123 G HA2 0.110 4.008 3.960 -0.103 0.000 0.262 123 G HA3 0.110 4.008 3.960 -0.103 0.000 0.262 123 G C 0.039 174.948 174.900 0.015 0.000 1.200 123 G CA -0.278 44.830 45.100 0.013 0.000 0.951 123 G HN 1.319 nan 8.290 nan 0.000 0.566 124 G N -1.873 106.936 108.800 0.015 0.000 2.312 124 G HA2 0.600 4.498 3.960 -0.103 0.000 0.279 124 G HA3 0.600 4.498 3.960 -0.103 0.000 0.279 124 G C 0.083 174.992 174.900 0.015 0.000 2.698 124 G CA 0.758 45.868 45.100 0.016 0.000 0.764 124 G HN 1.979 nan 8.290 nan 0.000 0.465 125 G N 0.990 109.801 108.800 0.018 0.000 3.197 125 G HA2 0.592 4.490 3.960 -0.103 0.000 0.257 125 G HA3 0.592 4.490 3.960 -0.103 0.000 0.257 125 G C 1.249 176.157 174.900 0.013 0.000 0.835 125 G CA 0.991 46.102 45.100 0.019 0.000 2.001 125 G HN 1.946 nan 8.290 nan 0.000 0.625 126 G N 0.725 109.529 108.800 0.007 0.000 2.641 126 G HA2 -0.195 3.703 3.960 -0.103 0.000 0.254 126 G HA3 -0.195 3.703 3.960 -0.103 0.000 0.254 126 G C 0.577 175.474 174.900 -0.006 0.000 1.315 126 G CA -0.090 45.008 45.100 -0.003 0.000 0.907 126 G HN 0.950 nan 8.290 nan 0.000 0.572 202 I N 1.562 122.125 120.570 -0.012 0.000 2.671 202 I HA -0.005 4.103 4.170 -0.103 0.000 0.285 202 I C 1.035 177.159 176.117 0.010 0.000 1.148 202 I CA 0.555 61.843 61.300 -0.020 0.000 1.386 202 I CB -0.421 37.580 38.000 0.001 0.000 1.406 202 I HN 0.376 nan 8.210 nan 0.000 0.540 203 E N 7.343 127.549 120.200 0.011 0.000 2.194 203 E HA 0.304 4.592 4.350 -0.103 0.000 0.284 203 E C -1.049 175.571 176.600 0.033 0.000 1.035 203 E CA -0.557 55.861 56.400 0.030 0.000 0.836 203 E CB 0.754 30.471 29.700 0.029 0.000 1.070 203 E HN 0.474 nan 8.360 nan 0.000 0.401 204 L N 5.039 126.285 121.223 0.039 0.000 2.297 204 L HA 0.257 4.535 4.340 -0.103 0.000 0.277 204 L C -0.333 176.568 176.870 0.051 0.000 1.040 204 L CA -0.535 54.323 54.840 0.031 0.000 0.867 204 L CB 1.285 43.341 42.059 -0.006 0.000 1.244 204 L HN 0.501 nan 8.230 nan 0.000 0.433 205 T N 2.734 117.322 114.554 0.057 0.000 2.723 205 T HA 0.233 4.521 4.350 -0.103 0.000 0.297 205 T C 0.180 174.926 174.700 0.076 0.000 0.925 205 T CA -0.409 61.729 62.100 0.063 0.000 1.030 205 T CB 0.532 69.434 68.868 0.057 0.000 0.905 205 T HN 0.452 nan 8.240 nan 0.000 0.502 206 Q N 1.747 121.595 119.800 0.079 0.000 2.260 206 Q HA 0.635 4.913 4.340 -0.103 0.000 0.238 206 Q C -0.191 175.871 176.000 0.104 0.000 0.948 206 Q CA -0.650 55.219 55.803 0.109 0.000 0.895 206 Q CB 1.448 30.248 28.738 0.103 0.000 1.218 206 Q HN 0.565 nan 8.270 nan 0.000 0.470 207 S N 1.159 116.934 115.700 0.126 0.000 2.562 207 S HA 0.452 4.860 4.470 -0.103 0.000 0.274 207 S C -2.674 171.976 174.600 0.082 0.000 1.160 207 S CA -1.087 57.166 58.200 0.087 0.000 0.933 207 S CB 1.479 64.724 63.200 0.073 0.000 1.100 207 S HN 0.391 nan 8.310 nan 0.000 0.468 208 P HA 0.374 nan 4.420 nan 0.000 0.282 208 P C 0.517 177.844 177.300 0.046 0.000 1.287 208 P CA -0.648 62.477 63.100 0.041 0.000 0.792 208 P CB 0.825 32.540 31.700 0.024 0.000 1.163 209 L N -1.332 119.912 121.223 0.036 0.000 2.249 209 L HA 0.110 4.388 4.340 -0.103 0.000 0.207 209 L C 1.508 178.395 176.870 0.028 0.000 1.090 209 L CA 1.002 55.861 54.840 0.031 0.000 0.802 209 L CB -0.225 41.851 42.059 0.028 0.000 0.947 209 L HN 0.371 nan 8.230 nan 0.000 0.453 210 S N 0.196 115.912 115.700 0.026 0.000 2.521 210 S HA 0.590 4.998 4.470 -0.103 0.000 0.295 210 S C -1.150 173.462 174.600 0.019 0.000 1.098 210 S CA -0.522 57.693 58.200 0.025 0.000 0.999 210 S CB 1.783 64.996 63.200 0.022 0.000 1.034 210 S HN 0.044 nan 8.310 nan 0.000 0.483 211 L N 6.631 127.866 121.223 0.019 0.000 2.529 211 L HA 0.586 4.864 4.340 -0.103 0.000 0.258 211 L C -2.705 174.167 176.870 0.003 0.000 1.032 211 L CA -1.683 53.158 54.840 0.003 0.000 0.899 211 L CB 1.846 43.896 42.059 -0.016 0.000 1.174 211 L HN 0.418 nan 8.230 nan 0.000 0.458 212 P HA 0.376 nan 4.420 nan 0.000 0.282 212 P C -0.718 176.579 177.300 -0.004 0.000 1.262 212 P CA 0.069 63.172 63.100 0.005 0.000 0.773 212 P CB 1.790 33.493 31.700 0.006 0.000 0.879 213 V N 0.555 120.467 119.914 -0.003 0.000 3.076 213 V HA 0.757 4.815 4.120 -0.103 0.000 0.311 213 V C -0.580 175.510 176.094 -0.007 0.000 1.346 213 V CA -0.977 61.316 62.300 -0.013 0.000 1.056 213 V CB 1.560 33.368 31.823 -0.024 0.000 1.093 213 V HN 0.426 nan 8.190 nan 0.000 0.468 214 S N 0.989 116.682 115.700 -0.013 0.000 2.521 214 S HA 0.694 5.102 4.470 -0.103 0.000 0.295 214 S C -0.548 174.044 174.600 -0.012 0.000 1.098 214 S CA -0.634 57.561 58.200 -0.009 0.000 0.999 214 S CB 1.315 64.508 63.200 -0.011 0.000 1.034 214 S HN 0.748 nan 8.310 nan 0.000 0.483 215 L N 2.791 124.011 121.223 -0.005 0.000 2.601 215 L HA 0.275 4.554 4.340 -0.103 0.000 0.277 215 L C 1.500 178.360 176.870 -0.017 0.000 1.219 215 L CA 0.778 55.614 54.840 -0.007 0.000 0.915 215 L CB -0.439 41.621 42.059 0.003 0.000 1.160 215 L HN 1.143 nan 8.230 nan 0.000 0.494 216 G N 1.854 110.636 108.800 -0.030 0.000 2.391 216 G HA2 -0.200 3.698 3.960 -0.103 0.000 0.204 216 G HA3 -0.200 3.698 3.960 -0.103 0.000 0.204 216 G C 0.134 175.006 174.900 -0.048 0.000 1.012 216 G CA -0.355 44.723 45.100 -0.036 0.000 0.651 216 G HN 0.579 nan 8.290 nan 0.000 0.494 217 D N 0.967 121.339 120.400 -0.046 0.000 2.354 217 D HA 0.463 5.041 4.640 -0.103 0.000 0.238 217 D C 0.690 176.945 176.300 -0.076 0.000 1.250 217 D CA 0.473 54.441 54.000 -0.053 0.000 0.911 217 D CB 0.489 41.262 40.800 -0.047 0.000 1.163 217 D HN 0.639 nan 8.370 nan 0.000 0.456 218 Q N -0.429 119.323 119.800 -0.080 0.000 2.306 218 Q HA 0.641 4.919 4.340 -0.103 0.000 0.265 218 Q C -1.799 174.137 176.000 -0.107 0.000 1.022 218 Q CA -0.922 54.818 55.803 -0.105 0.000 0.853 218 Q CB 1.597 30.278 28.738 -0.095 0.000 1.327 218 Q HN 0.451 nan 8.270 nan 0.000 0.449 219 A N 2.120 124.856 122.820 -0.140 0.000 2.475 219 A HA 0.765 5.023 4.320 -0.103 0.000 0.301 219 A C -1.326 176.152 177.584 -0.175 0.000 1.059 219 A CA -0.614 51.338 52.037 -0.142 0.000 0.710 219 A CB 2.381 21.288 19.000 -0.155 0.000 1.288 219 A HN 0.645 nan 8.150 nan 0.000 0.408 220 S N 0.423 116.033 115.700 -0.151 0.000 2.536 220 S HA 0.736 5.144 4.470 -0.103 0.000 0.287 220 S C -0.767 173.746 174.600 -0.144 0.000 1.101 220 S CA -0.310 57.791 58.200 -0.165 0.000 0.950 220 S CB 1.110 64.243 63.200 -0.111 0.000 1.056 220 S HN 0.556 nan 8.310 nan 0.000 0.481 221 I N 1.655 122.110 120.570 -0.191 0.000 2.646 221 I HA 0.550 4.658 4.170 -0.103 0.000 0.299 221 I C 0.012 176.187 176.117 0.096 0.000 1.036 221 I CA -0.582 60.687 61.300 -0.052 0.000 1.074 221 I CB 2.172 40.146 38.000 -0.043 0.000 1.258 221 I HN 0.547 nan 8.210 nan 0.000 0.430 222 S N 3.997 119.832 115.700 0.226 0.000 2.593 222 S HA 0.673 5.081 4.470 -0.103 0.000 0.297 222 S C -1.127 173.709 174.600 0.393 0.000 1.112 222 S CA -0.411 57.963 58.200 0.289 0.000 1.043 222 S CB 1.622 64.912 63.200 0.151 0.000 1.054 222 S HN 0.785 nan 8.310 nan 0.000 0.516 223 c N 4.473 123.302 118.600 0.380 0.000 2.551 223 c HA 0.736 5.244 4.570 -0.103 0.000 0.332 223 c C -0.868 173.369 174.090 0.245 0.000 1.139 223 c CA -0.561 55.907 56.329 0.231 0.000 1.328 223 c CB 0.720 43.243 42.510 0.022 0.000 1.903 223 c HN 1.086 nan 8.230 nan 0.000 0.459 224 R N 3.694 124.290 120.500 0.160 0.000 2.513 224 R HA 0.661 4.939 4.340 -0.103 0.000 0.301 224 R C -0.233 176.141 176.300 0.123 0.000 0.968 224 R CA 0.051 56.236 56.100 0.141 0.000 0.872 224 R CB 1.760 32.110 30.300 0.083 0.000 1.177 224 R HN 0.926 nan 8.270 nan 0.000 0.444 225 S N 1.728 117.522 115.700 0.157 0.000 2.654 225 S HA 0.184 4.592 4.470 -0.103 0.000 0.283 225 S C 0.789 175.432 174.600 0.072 0.000 1.180 225 S CA -0.524 57.743 58.200 0.111 0.000 1.021 225 S CB 1.876 65.166 63.200 0.149 0.000 1.018 225 S HN 0.667 nan 8.310 nan 0.000 0.532 226 S N 0.604 116.325 115.700 0.036 0.000 2.489 226 S HA 0.084 4.493 4.470 -0.103 0.000 0.228 226 S C 0.540 175.138 174.600 -0.004 0.000 0.995 226 S CA 0.186 58.392 58.200 0.010 0.000 0.934 226 S CB -0.444 62.750 63.200 -0.009 0.000 0.771 226 S HN 0.835 nan 8.310 nan 0.000 0.522 227 Q N 0.412 120.213 119.800 0.002 0.000 2.456 227 Q HA 0.464 4.743 4.340 -0.103 0.000 0.284 227 Q C -1.147 174.916 176.000 0.104 0.000 1.061 227 Q CA -0.521 55.278 55.803 -0.007 0.000 0.799 227 Q CB 2.139 30.778 28.738 -0.165 0.000 1.445 227 Q HN 0.183 nan 8.270 nan 0.000 0.411 228 S N 1.645 117.420 115.700 0.125 0.000 2.544 228 S HA 0.078 4.487 4.470 -0.103 0.000 0.290 228 S C 0.702 175.459 174.600 0.262 0.000 1.276 228 S CA -0.050 58.254 58.200 0.174 0.000 1.075 228 S CB -0.001 63.271 63.200 0.121 0.000 0.849 228 S HN 0.541 nan 8.310 nan 0.000 0.494 229 L N 5.530 126.903 121.223 0.251 0.000 2.660 229 L HA 0.183 4.461 4.340 -0.103 0.000 0.238 229 L C -0.110 176.776 176.870 0.026 0.000 1.161 229 L CA -0.287 54.618 54.840 0.107 0.000 0.937 229 L CB -0.259 41.769 42.059 -0.052 0.000 1.122 229 L HN 0.406 nan 8.230 nan 0.000 0.435 230 V N 0.492 120.457 119.914 0.085 0.000 2.405 230 V HA 0.077 4.135 4.120 -0.103 0.000 0.264 230 V C 0.636 176.746 176.094 0.027 0.000 1.048 230 V CA -0.412 61.929 62.300 0.069 0.000 0.966 230 V CB 0.347 32.220 31.823 0.083 0.000 1.015 230 V HN 0.233 nan 8.190 nan 0.000 0.477 231 H N 3.736 122.768 119.070 -0.063 0.000 2.603 231 H HA 0.121 4.615 4.556 -0.104 0.000 0.370 231 H C 1.372 176.687 175.328 -0.022 0.000 1.225 231 H CA 0.498 56.502 56.048 -0.073 0.000 1.410 231 H CB 1.652 31.365 29.762 -0.081 0.000 1.495 231 H HN 0.694 nan 8.280 nan 0.000 0.602 232 S N 1.796 117.609 115.700 0.188 0.000 2.481 232 S HA -0.170 4.238 4.470 -0.103 0.000 0.231 232 S C 1.300 176.027 174.600 0.213 0.000 0.996 232 S CA 0.673 58.971 58.200 0.164 0.000 0.942 232 S CB -0.183 63.061 63.200 0.072 0.000 0.768 232 S HN 0.757 nan 8.310 nan 0.000 0.520 233 N N 1.604 120.492 118.700 0.313 0.000 2.515 233 N HA 0.187 4.866 4.740 -0.103 0.000 0.185 233 N C 1.284 176.825 175.510 0.051 0.000 1.109 233 N CA 0.926 54.023 53.050 0.078 0.000 0.903 233 N CB -0.632 37.795 38.487 -0.100 0.000 0.969 233 N HN 0.550 nan 8.380 nan 0.000 0.450 234 G N -0.938 107.913 108.800 0.086 0.000 2.232 234 G HA2 -0.283 3.615 3.960 -0.103 0.000 0.226 234 G HA3 -0.283 3.615 3.960 -0.103 0.000 0.226 234 G C -0.061 174.872 174.900 0.056 0.000 0.996 234 G CA 0.013 45.150 45.100 0.063 0.000 0.626 234 G HN 0.516 nan 8.290 nan 0.000 0.509 235 N N 0.491 119.216 118.700 0.042 0.000 2.347 235 N HA 0.595 5.273 4.740 -0.103 0.000 0.253 235 N C -0.184 175.355 175.510 0.049 0.000 1.274 235 N CA 0.850 53.922 53.050 0.036 0.000 0.941 235 N CB 0.572 39.062 38.487 0.004 0.000 1.200 235 N HN 0.139 nan 8.380 nan 0.000 0.514 236 T N -0.098 114.470 114.554 0.023 0.000 2.965 236 T HA 0.294 4.582 4.350 -0.103 0.000 0.306 236 T C -0.747 173.876 174.700 -0.128 0.000 0.991 236 T CA -0.600 61.488 62.100 -0.019 0.000 1.001 236 T CB 0.656 69.558 68.868 0.057 0.000 0.984 236 T HN 0.218 nan 8.240 nan 0.000 0.446 237 S N 3.486 119.073 115.700 -0.188 0.000 3.940 237 S HA 0.370 4.778 4.470 -0.103 0.000 0.210 237 S C -0.297 173.863 174.600 -0.733 0.000 1.419 237 S CA -0.517 57.517 58.200 -0.277 0.000 0.912 237 S CB -0.564 62.594 63.200 -0.069 0.000 1.489 237 S HN 0.512 nan 8.310 nan 0.000 0.469 238 L N 3.602 124.236 121.223 -0.983 0.000 2.356 238 L HA 0.612 4.890 4.340 -0.103 0.000 0.277 238 L C -0.960 175.280 176.870 -1.050 0.000 0.996 238 L CA -0.307 53.882 54.840 -1.086 0.000 0.822 238 L CB 1.141 42.527 42.059 -1.122 0.000 1.256 238 L HN 0.512 nan 8.230 nan 0.000 0.413 239 H N 1.677 120.567 119.070 -0.300 0.000 2.946 239 H HA 0.621 5.115 4.556 -0.103 0.000 0.365 239 H C -1.782 173.408 175.328 -0.231 0.000 1.197 239 H CA -0.735 55.218 56.048 -0.158 0.000 1.131 239 H CB 1.224 30.889 29.762 -0.163 0.000 1.849 239 H HN 0.491 nan 8.280 nan 0.000 0.555 240 W N 0.835 122.091 121.300 -0.074 0.000 2.785 240 W HA 0.544 5.143 4.660 -0.102 0.000 0.333 240 W C -1.328 175.069 176.519 -0.204 0.000 1.062 240 W CA -0.485 56.875 57.345 0.024 0.000 1.233 240 W CB 1.339 30.858 29.460 0.099 0.000 1.413 240 W HN 0.442 nan 8.180 nan 0.000 0.489 241 Y N 2.262 122.809 120.300 0.412 0.000 2.570 241 Y HA 0.678 5.168 4.550 -0.100 0.000 0.345 241 Y C -0.674 175.308 175.900 0.135 0.000 1.014 241 Y CA -1.402 56.841 58.100 0.239 0.000 1.063 241 Y CB 1.747 40.375 38.460 0.279 0.000 1.272 241 Y HN 0.152 nan 8.280 nan 0.000 0.477 242 L N 3.016 124.292 121.223 0.087 0.000 2.356 242 L HA 0.589 4.867 4.340 -0.103 0.000 0.277 242 L C -1.321 175.527 176.870 -0.036 0.000 0.996 242 L CA -0.992 53.697 54.840 -0.252 0.000 0.822 242 L CB 1.217 43.032 42.059 -0.406 0.000 1.256 242 L HN 0.398 nan 8.230 nan 0.000 0.413 243 K N 4.417 124.816 120.400 -0.001 0.000 2.367 243 K HA 0.453 4.711 4.320 -0.103 0.000 0.263 243 K C -1.213 175.405 176.600 0.029 0.000 1.000 243 K CA -0.423 55.907 56.287 0.072 0.000 0.891 243 K CB 1.103 33.740 32.500 0.229 0.000 1.117 243 K HN 0.653 nan 8.250 nan 0.000 0.443 244 K N 3.997 124.405 120.400 0.014 0.000 2.292 244 K HA 0.390 4.648 4.320 -0.103 0.000 0.257 244 K C -2.527 174.083 176.600 0.017 0.000 0.940 244 K CA -2.135 54.163 56.287 0.019 0.000 0.811 244 K CB 1.468 33.979 32.500 0.018 0.000 1.120 244 K HN 0.245 nan 8.250 nan 0.000 0.428 245 P HA -0.138 nan 4.420 nan 0.000 0.261 245 P C 0.555 177.859 177.300 0.006 0.000 1.158 245 P CA 1.168 64.276 63.100 0.013 0.000 0.758 245 P CB 0.351 32.061 31.700 0.018 0.000 0.763 246 G N 1.490 110.288 108.800 -0.004 0.000 2.162 246 G HA2 -0.244 3.654 3.960 -0.103 0.000 0.260 246 G HA3 -0.244 3.654 3.960 -0.103 0.000 0.260 246 G C -0.159 174.736 174.900 -0.008 0.000 0.976 246 G CA -0.182 44.914 45.100 -0.007 0.000 0.655 246 G HN 0.617 nan 8.290 nan 0.000 0.533 247 Q N -0.002 119.792 119.800 -0.010 0.000 2.389 247 Q HA 0.592 4.870 4.340 -0.103 0.000 0.277 247 Q C -0.094 175.893 176.000 -0.022 0.000 1.082 247 Q CA -0.379 55.419 55.803 -0.009 0.000 0.810 247 Q CB 2.070 30.810 28.738 0.003 0.000 1.374 247 Q HN 0.360 nan 8.270 nan 0.000 0.422 248 S N 1.273 116.957 115.700 -0.026 0.000 2.608 248 S HA 0.341 4.749 4.470 -0.103 0.000 0.261 248 S C -2.382 172.204 174.600 -0.023 0.000 1.314 248 S CA -1.120 57.052 58.200 -0.047 0.000 0.992 248 S CB -0.231 62.940 63.200 -0.048 0.000 0.935 248 S HN 0.353 nan 8.310 nan 0.000 0.564 249 P HA 0.142 nan 4.420 nan 0.000 0.262 249 P C -0.909 176.471 177.300 0.134 0.000 1.182 249 P CA 0.109 63.240 63.100 0.051 0.000 0.761 249 P CB 0.159 31.835 31.700 -0.041 0.000 0.795 250 K N 3.151 123.625 120.400 0.123 0.000 2.292 250 K HA 0.276 4.534 4.320 -0.103 0.000 0.270 250 K C -0.261 176.357 176.600 0.031 0.000 1.062 250 K CA -0.820 55.501 56.287 0.057 0.000 0.916 250 K CB 0.348 32.847 32.500 -0.002 0.000 1.166 250 K HN 0.312 nan 8.250 nan 0.000 0.458 251 L N 4.500 125.686 121.223 -0.062 0.000 2.540 251 L HA -0.014 4.264 4.340 -0.103 0.000 0.276 251 L C 0.004 176.766 176.870 -0.180 0.000 1.212 251 L CA 0.850 55.477 54.840 -0.356 0.000 0.893 251 L CB 0.140 41.816 42.059 -0.639 0.000 1.138 251 L HN 0.732 nan 8.230 nan 0.000 0.491 252 L N 4.787 125.930 121.223 -0.134 0.000 2.590 252 L HA 0.368 4.646 4.340 -0.103 0.000 0.181 252 L C -0.035 176.902 176.870 0.112 0.000 1.134 252 L CA -0.124 54.686 54.840 -0.051 0.000 0.850 252 L CB 0.024 41.962 42.059 -0.201 0.000 1.172 252 L HN 0.418 nan 8.230 nan 0.000 0.498 253 I N -0.441 120.219 120.570 0.149 0.000 2.545 253 I HA 0.304 4.412 4.170 -0.103 0.000 0.292 253 I C -1.063 175.210 176.117 0.260 0.000 1.040 253 I CA -0.584 60.824 61.300 0.181 0.000 1.068 253 I CB 2.017 40.111 38.000 0.157 0.000 1.251 253 I HN 0.015 nan 8.210 nan 0.000 0.424 254 Y N 2.349 122.746 120.300 0.161 0.000 2.598 254 Y HA 0.616 5.105 4.550 -0.103 0.000 0.340 254 Y C 0.107 176.098 175.900 0.153 0.000 1.038 254 Y CA -2.046 56.185 58.100 0.219 0.000 1.100 254 Y CB 0.862 39.451 38.460 0.216 0.000 1.281 254 Y HN 0.485 nan 8.280 nan 0.000 0.488 255 K N 1.745 122.345 120.400 0.332 0.000 3.213 255 K HA -0.234 4.024 4.320 -0.103 0.000 0.266 255 K C 0.176 176.772 176.600 -0.007 0.000 0.911 255 K CA 0.944 57.286 56.287 0.092 0.000 0.684 255 K CB -1.542 31.084 32.500 0.209 0.000 1.402 255 K HN 0.862 nan 8.250 nan 0.000 0.465 256 V N -4.130 115.750 119.914 -0.057 0.000 0.395 256 V HA -0.440 3.618 4.120 -0.103 0.000 0.091 256 V C 1.247 177.393 176.094 0.088 0.000 2.724 256 V CA 2.440 64.761 62.300 0.035 0.000 3.804 256 V CB -1.580 30.312 31.823 0.116 0.000 1.063 256 V HN 0.792 nan 8.190 nan 0.000 1.117 257 S N -2.895 112.803 115.700 -0.003 0.000 2.661 257 S HA 0.222 4.630 4.470 -0.103 0.000 0.275 257 S C 0.337 174.869 174.600 -0.112 0.000 1.075 257 S CA 0.547 58.733 58.200 -0.024 0.000 1.251 257 S CB 0.972 64.173 63.200 0.002 0.000 1.167 257 S HN 0.639 nan 8.310 nan 0.000 0.648 258 T N 3.400 117.778 114.554 -0.293 0.000 2.832 258 T HA 0.444 4.732 4.350 -0.103 0.000 0.296 258 T C -0.139 174.330 174.700 -0.385 0.000 0.968 258 T CA -0.332 61.511 62.100 -0.429 0.000 1.107 258 T CB 1.263 69.661 68.868 -0.785 0.000 0.916 258 T HN 0.365 nan 8.240 nan 0.000 0.517 259 R N 1.886 122.309 120.500 -0.129 0.000 2.441 259 R HA 0.375 4.653 4.340 -0.103 0.000 0.284 259 R C -0.562 175.838 176.300 0.167 0.000 1.070 259 R CA -0.554 55.571 56.100 0.042 0.000 1.047 259 R CB 0.325 30.663 30.300 0.062 0.000 1.016 259 R HN 0.544 nan 8.270 nan 0.000 0.477 260 F N 2.673 122.716 119.950 0.155 0.000 2.399 260 F HA 0.221 4.687 4.527 -0.102 0.000 0.342 260 F C -0.130 175.752 175.800 0.136 0.000 1.106 260 F CA -0.066 58.083 58.000 0.249 0.000 1.196 260 F CB 1.051 40.163 39.000 0.187 0.000 1.163 260 F HN 0.566 nan 8.300 nan 0.000 0.547 261 S N 3.877 119.211 115.700 -0.611 0.000 2.593 261 S HA 0.342 4.750 4.470 -0.103 0.000 0.300 261 S C 1.061 175.513 174.600 -0.246 0.000 1.267 261 S CA 0.571 58.526 58.200 -0.408 0.000 1.065 261 S CB 0.041 62.936 63.200 -0.508 0.000 0.807 261 S HN 1.354 nan 8.310 nan 0.000 0.499 262 G N 1.301 110.060 108.800 -0.069 0.000 2.358 262 G HA2 -0.290 3.608 3.960 -0.103 0.000 0.224 262 G HA3 -0.290 3.608 3.960 -0.103 0.000 0.224 262 G C 0.289 175.239 174.900 0.083 0.000 1.073 262 G CA -0.102 45.009 45.100 0.018 0.000 0.635 262 G HN 1.612 nan 8.290 nan 0.000 0.509 263 V N 3.924 123.910 119.914 0.120 0.000 2.585 263 V HA 0.551 4.609 4.120 -0.103 0.000 0.296 263 V C -1.279 174.928 176.094 0.188 0.000 1.035 263 V CA -0.900 61.485 62.300 0.142 0.000 1.084 263 V CB 0.826 32.704 31.823 0.091 0.000 0.953 263 V HN 0.413 nan 8.190 nan 0.000 0.483 264 P HA 0.146 nan 4.420 nan 0.000 0.268 264 P C -0.238 177.205 177.300 0.238 0.000 1.205 264 P CA -0.016 63.215 63.100 0.217 0.000 0.771 264 P CB 0.692 32.525 31.700 0.221 0.000 0.858 265 D N 2.083 122.554 120.400 0.118 0.000 2.390 265 D HA -0.163 4.415 4.640 -0.103 0.000 0.235 265 D C 1.288 177.594 176.300 0.010 0.000 1.040 265 D CA 0.541 54.586 54.000 0.075 0.000 0.923 265 D CB -0.604 40.218 40.800 0.037 0.000 0.886 265 D HN 0.493 nan 8.370 nan 0.000 0.532 266 R N -0.891 119.574 120.500 -0.058 0.000 2.313 266 R HA 0.137 4.415 4.340 -0.103 0.000 0.199 266 R C -0.358 175.722 176.300 -0.367 0.000 0.958 266 R CA -0.133 55.835 56.100 -0.220 0.000 1.047 266 R CB -0.349 29.775 30.300 -0.292 0.000 0.955 266 R HN 0.004 nan 8.270 nan 0.000 0.481 267 F N 2.127 122.070 119.950 -0.012 0.000 2.385 267 F HA 0.336 4.801 4.527 -0.102 0.000 0.360 267 F C 0.161 175.936 175.800 -0.043 0.000 1.122 267 F CA -0.560 57.425 58.000 -0.026 0.000 1.090 267 F CB 1.703 40.719 39.000 0.026 0.000 1.150 267 F HN 0.055 nan 8.300 nan 0.000 0.472 268 S N 1.634 117.364 115.700 0.051 0.000 2.570 268 S HA 0.982 5.390 4.470 -0.103 0.000 0.286 268 S C -0.513 174.062 174.600 -0.042 0.000 1.099 268 S CA -0.910 57.294 58.200 0.006 0.000 0.913 268 S CB 2.047 65.228 63.200 -0.031 0.000 1.085 268 S HN 0.863 nan 8.310 nan 0.000 0.480 269 G N 0.271 109.058 108.800 -0.022 0.000 2.667 269 G HA2 0.707 4.605 3.960 -0.103 0.000 0.298 269 G HA3 0.707 4.605 3.960 -0.103 0.000 0.298 269 G C -0.966 173.967 174.900 0.055 0.000 1.377 269 G CA -0.539 44.552 45.100 -0.016 0.000 0.964 269 G HN 1.478 nan 8.290 nan 0.000 0.493 270 S N -0.582 115.183 115.700 0.109 0.000 2.596 270 S HA 0.975 5.383 4.470 -0.103 0.000 0.270 270 S C -0.226 174.512 174.600 0.231 0.000 1.155 270 S CA -0.224 58.055 58.200 0.132 0.000 0.827 270 S CB 1.924 65.157 63.200 0.055 0.000 1.130 270 S HN 2.391 nan 8.310 nan 0.000 0.467 271 G N -0.390 108.525 108.800 0.192 0.000 2.316 271 G HA2 0.542 4.440 3.960 -0.103 0.000 0.296 271 G HA3 0.542 4.440 3.960 -0.103 0.000 0.296 271 G C -1.417 173.389 174.900 -0.158 0.000 1.399 271 G CA 0.025 45.128 45.100 0.005 0.000 0.833 271 G HN 1.663 nan 8.290 nan 0.000 0.565 272 S N -0.810 114.514 115.700 -0.627 0.000 2.626 272 S HA 0.649 5.057 4.470 -0.103 0.000 0.275 272 S C 0.913 175.274 174.600 -0.398 0.000 1.175 272 S CA 1.143 59.160 58.200 -0.305 0.000 0.982 272 S CB 0.752 63.878 63.200 -0.123 0.000 1.093 272 S HN 2.867 nan 8.310 nan 0.000 0.472 273 G N 4.013 112.757 108.800 -0.093 0.000 5.306 273 G HA2 -0.367 3.531 3.960 -0.103 0.000 0.318 273 G HA3 -0.367 3.531 3.960 -0.103 0.000 0.318 273 G C 0.907 175.865 174.900 0.097 0.000 1.413 273 G CA 1.457 46.572 45.100 0.024 0.000 0.981 273 G HN 1.969 nan 8.290 nan 0.000 0.788 274 T N -2.223 112.245 114.554 -0.144 0.000 3.041 274 T HA 0.462 4.750 4.350 -0.103 0.000 0.276 274 T C 0.031 174.634 174.700 -0.163 0.000 0.948 274 T CA 1.165 63.282 62.100 0.029 0.000 0.885 274 T CB 0.929 69.812 68.868 0.026 0.000 1.175 274 T HN 0.768 nan 8.240 nan 0.000 0.529 275 D N 0.304 120.334 120.400 -0.616 0.000 2.391 275 D HA 0.583 5.161 4.640 -0.103 0.000 0.245 275 D C -1.368 174.438 176.300 -0.823 0.000 1.069 275 D CA -0.627 53.110 54.000 -0.438 0.000 0.831 275 D CB 0.853 41.510 40.800 -0.240 0.000 1.204 275 D HN 0.164 nan 8.370 nan 0.000 0.503 276 F N 1.311 121.332 119.950 0.117 0.000 2.601 276 F HA 0.563 5.028 4.527 -0.103 0.000 0.309 276 F C -0.041 175.932 175.800 0.288 0.000 1.089 276 F CA -0.691 57.424 58.000 0.192 0.000 0.940 276 F CB 2.716 41.842 39.000 0.211 0.000 1.273 276 F HN 0.091 nan 8.300 nan 0.000 0.450 277 T N 3.408 118.199 114.554 0.395 0.000 2.909 277 T HA 0.531 4.819 4.350 -0.103 0.000 0.299 277 T C -1.598 173.044 174.700 -0.097 0.000 1.073 277 T CA -0.637 61.568 62.100 0.176 0.000 0.999 277 T CB 2.026 70.918 68.868 0.041 0.000 1.098 277 T HN 0.544 nan 8.240 nan 0.000 0.477 278 L N 2.570 123.464 121.223 -0.550 0.000 2.341 278 L HA 0.687 4.965 4.340 -0.103 0.000 0.278 278 L C -0.755 175.850 176.870 -0.443 0.000 1.005 278 L CA -0.665 53.674 54.840 -0.835 0.000 0.818 278 L CB 1.493 42.568 42.059 -1.640 0.000 1.259 278 L HN 0.553 nan 8.230 nan 0.000 0.418 279 K N 5.547 125.776 120.400 -0.286 0.000 2.371 279 K HA 0.576 4.834 4.320 -0.103 0.000 0.251 279 K C -1.599 174.867 176.600 -0.224 0.000 0.934 279 K CA -0.642 55.513 56.287 -0.220 0.000 0.798 279 K CB 2.067 34.475 32.500 -0.154 0.000 1.204 279 K HN 0.616 nan 8.250 nan 0.000 0.427 280 I N 3.550 123.960 120.570 -0.267 0.000 2.448 280 I HA 0.064 4.172 4.170 -0.103 0.000 0.281 280 I C 1.286 177.244 176.117 -0.265 0.000 1.027 280 I CA -0.499 60.575 61.300 -0.377 0.000 1.111 280 I CB 1.907 39.636 38.000 -0.452 0.000 1.236 280 I HN 0.770 nan 8.210 nan 0.000 0.452 281 S N 5.755 121.313 115.700 -0.237 0.000 2.370 281 S HA -0.152 4.257 4.470 -0.103 0.000 0.226 281 S C 0.904 175.418 174.600 -0.144 0.000 1.033 281 S CA 0.807 58.909 58.200 -0.162 0.000 1.011 281 S CB -0.159 62.959 63.200 -0.136 0.000 0.852 281 S HN 0.774 nan 8.310 nan 0.000 0.457 282 R N 0.391 120.790 120.500 -0.169 0.000 2.625 282 R HA 0.606 4.884 4.340 -0.103 0.000 0.286 282 R C -1.674 174.542 176.300 -0.140 0.000 1.406 282 R CA -0.707 55.316 56.100 -0.127 0.000 1.052 282 R CB 0.928 31.172 30.300 -0.095 0.000 1.203 282 R HN 0.047 nan 8.270 nan 0.000 0.502 283 V N 3.633 123.475 119.914 -0.120 0.000 2.493 283 V HA 0.001 4.059 4.120 -0.103 0.000 0.292 283 V C 0.547 176.619 176.094 -0.036 0.000 1.016 283 V CA 0.468 62.715 62.300 -0.087 0.000 1.097 283 V CB 0.245 32.032 31.823 -0.060 0.000 0.947 283 V HN 0.691 nan 8.190 nan 0.000 0.479 284 E N 3.505 123.701 120.200 -0.007 0.000 2.243 284 E HA 0.553 4.841 4.350 -0.103 0.000 0.260 284 E C 1.092 177.726 176.600 0.058 0.000 0.985 284 E CA -0.241 56.173 56.400 0.024 0.000 0.858 284 E CB 1.616 31.339 29.700 0.038 0.000 1.210 284 E HN 0.511 nan 8.360 nan 0.000 0.411 285 A N 1.285 124.137 122.820 0.054 0.000 1.908 285 A HA -0.249 4.009 4.320 -0.103 0.000 0.218 285 A C 1.707 179.344 177.584 0.088 0.000 1.181 285 A CA 2.090 54.164 52.037 0.063 0.000 0.627 285 A CB -0.799 18.229 19.000 0.048 0.000 0.818 285 A HN 0.715 nan 8.150 nan 0.000 0.445 286 E N -0.185 120.072 120.200 0.095 0.000 2.455 286 E HA -0.174 4.114 4.350 -0.103 0.000 0.202 286 E C 0.371 177.070 176.600 0.165 0.000 1.045 286 E CA 1.180 57.648 56.400 0.113 0.000 0.872 286 E CB -0.224 29.543 29.700 0.111 0.000 0.792 286 E HN 0.534 nan 8.360 nan 0.000 0.542 287 D N 0.525 121.049 120.400 0.207 0.000 2.366 287 D HA 0.105 4.683 4.640 -0.103 0.000 0.205 287 D C 0.409 176.906 176.300 0.328 0.000 1.022 287 D CA 0.048 54.253 54.000 0.342 0.000 0.868 287 D CB 0.225 41.250 40.800 0.375 0.000 0.953 287 D HN 0.169 nan 8.370 nan 0.000 0.514 288 L N 0.808 122.157 121.223 0.210 0.000 2.499 288 L HA 0.369 4.647 4.340 -0.103 0.000 0.273 288 L C 1.251 178.220 176.870 0.166 0.000 1.195 288 L CA 0.374 55.327 54.840 0.188 0.000 0.882 288 L CB 0.557 42.685 42.059 0.116 0.000 1.133 288 L HN 0.067 nan 8.230 nan 0.000 0.483 289 G N 2.398 111.311 108.800 0.187 0.000 2.399 289 G HA2 0.342 4.240 3.960 -0.103 0.000 0.256 289 G HA3 0.342 4.240 3.960 -0.103 0.000 0.256 289 G C -1.789 173.183 174.900 0.120 0.000 1.236 289 G CA -0.615 44.545 45.100 0.099 0.000 0.914 289 G HN 0.284 nan 8.290 nan 0.000 0.482 290 V N 0.583 120.511 119.914 0.023 0.000 2.495 290 V HA 0.614 4.672 4.120 -0.103 0.000 0.298 290 V C -1.336 174.679 176.094 -0.131 0.000 1.031 290 V CA -0.662 61.645 62.300 0.012 0.000 0.871 290 V CB 1.365 33.189 31.823 0.002 0.000 0.988 290 V HN 0.557 nan 8.190 nan 0.000 0.432 291 Y N 4.154 124.406 120.300 -0.080 0.000 2.331 291 Y HA 0.664 5.152 4.550 -0.102 0.000 0.338 291 Y C -0.370 175.465 175.900 -0.108 0.000 0.992 291 Y CA -0.809 57.339 58.100 0.080 0.000 1.121 291 Y CB 1.356 39.961 38.460 0.242 0.000 1.184 291 Y HN 0.492 nan 8.280 nan 0.000 0.469 292 F N 2.536 122.725 119.950 0.399 0.000 2.495 292 F HA 0.569 5.035 4.527 -0.101 0.000 0.327 292 F C 0.110 176.046 175.800 0.226 0.000 1.103 292 F CA -1.121 57.065 58.000 0.310 0.000 0.949 292 F CB 1.105 40.302 39.000 0.328 0.000 1.142 292 F HN 0.527 nan 8.300 nan 0.000 0.457 293 c N 0.598 119.201 118.600 0.005 0.000 2.345 293 c HA 0.975 5.483 4.570 -0.103 0.000 0.370 293 c C -0.202 173.822 174.090 -0.110 0.000 1.209 293 c CA -0.831 55.191 56.329 -0.512 0.000 2.133 293 c CB 0.854 42.588 42.510 -1.294 0.000 2.293 293 c HN 0.940 nan 8.230 nan 0.000 0.544 294 S N 0.343 115.879 115.700 -0.273 0.000 2.567 294 S HA 0.696 5.104 4.470 -0.103 0.000 0.270 294 S C -1.514 172.748 174.600 -0.564 0.000 1.152 294 S CA -0.749 57.223 58.200 -0.380 0.000 0.835 294 S CB 1.285 64.231 63.200 -0.423 0.000 1.115 294 S HN 1.157 nan 8.310 nan 0.000 0.459 295 Q N -0.174 119.191 119.800 -0.726 0.000 2.399 295 Q HA 0.892 5.170 4.340 -0.103 0.000 0.276 295 Q C -0.686 174.858 176.000 -0.760 0.000 1.098 295 Q CA -0.924 54.514 55.803 -0.610 0.000 0.827 295 Q CB 1.905 30.428 28.738 -0.358 0.000 1.386 295 Q HN 0.554 nan 8.270 nan 0.000 0.443 296 S N -0.192 115.297 115.700 -0.351 0.000 3.009 296 S HA 0.131 4.539 4.470 -0.103 0.000 0.254 296 S C 0.315 174.885 174.600 -0.050 0.000 1.004 296 S CA -0.051 58.059 58.200 -0.150 0.000 1.119 296 S CB 0.484 63.689 63.200 0.008 0.000 1.075 296 S HN 0.704 nan 8.310 nan 0.000 0.618 297 T N 1.505 115.978 114.554 -0.136 0.000 2.852 297 T HA 0.110 4.398 4.350 -0.103 0.000 0.256 297 T C 0.136 174.668 174.700 -0.281 0.000 1.038 297 T CA 1.093 63.080 62.100 -0.187 0.000 1.141 297 T CB -0.081 68.546 68.868 -0.402 0.000 0.869 297 T HN 0.495 nan 8.240 nan 0.000 0.439 298 H N -0.121 118.942 119.070 -0.012 0.000 2.472 298 H HA 0.570 5.064 4.556 -0.104 0.000 0.338 298 H C -0.797 174.538 175.328 0.012 0.000 1.133 298 H CA -0.825 55.215 56.048 -0.013 0.000 1.216 298 H CB 1.372 31.117 29.762 -0.029 0.000 1.497 298 H HN -0.057 nan 8.280 nan 0.000 0.500 299 V N 5.166 125.166 119.914 0.144 0.000 2.465 299 V HA 0.211 4.269 4.120 -0.103 0.000 0.279 299 V C -1.643 174.507 176.094 0.094 0.000 1.045 299 V CA -1.447 60.918 62.300 0.108 0.000 0.938 299 V CB 0.902 32.774 31.823 0.082 0.000 0.986 299 V HN 0.759 nan 8.190 nan 0.000 0.467 300 P HA 0.235 nan 4.420 nan 0.000 0.277 300 P C -0.664 176.734 177.300 0.162 0.000 1.240 300 P CA -0.542 62.627 63.100 0.115 0.000 0.798 300 P CB 0.814 32.569 31.700 0.092 0.000 0.979 301 F N 3.062 122.996 119.950 -0.028 0.000 2.578 301 F HA 0.200 4.667 4.527 -0.101 0.000 0.381 301 F C 0.253 175.989 175.800 -0.107 0.000 1.069 301 F CA 0.132 58.079 58.000 -0.089 0.000 1.231 301 F CB -0.102 38.819 39.000 -0.132 0.000 1.086 301 F HN 0.351 nan 8.300 nan 0.000 0.564 302 T N 3.276 117.903 114.554 0.121 0.000 2.942 302 T HA 0.703 4.991 4.350 -0.103 0.000 0.289 302 T C -0.799 173.903 174.700 0.003 0.000 1.044 302 T CA -0.712 61.471 62.100 0.139 0.000 1.023 302 T CB 1.606 70.520 68.868 0.077 0.000 1.123 302 T HN 0.384 nan 8.240 nan 0.000 0.512 303 F N -0.537 119.495 119.950 0.137 0.000 2.579 303 F HA 0.707 5.173 4.527 -0.102 0.000 0.324 303 F C 1.060 176.935 175.800 0.125 0.000 1.058 303 F CA -0.586 57.491 58.000 0.128 0.000 0.944 303 F CB 1.984 41.025 39.000 0.068 0.000 1.245 303 F HN 1.003 nan 8.300 nan 0.000 0.477 304 G N -0.358 108.684 108.800 0.402 0.000 2.547 304 G HA2 0.369 4.268 3.960 -0.103 0.000 0.291 304 G HA3 0.369 4.268 3.960 -0.103 0.000 0.291 304 G C 0.424 175.548 174.900 0.374 0.000 1.211 304 G CA -0.191 45.062 45.100 0.254 0.000 0.950 304 G HN 0.697 nan 8.290 nan 0.000 0.504 305 S N -1.307 114.526 115.700 0.222 0.000 2.522 305 S HA 0.405 4.813 4.470 -0.103 0.000 0.227 305 S C 1.217 175.882 174.600 0.108 0.000 0.986 305 S CA 0.554 58.881 58.200 0.212 0.000 0.929 305 S CB -0.474 62.801 63.200 0.126 0.000 0.769 305 S HN 2.321 nan 8.310 nan 0.000 0.529 306 G N -0.440 108.286 108.800 -0.124 0.000 2.650 306 G HA2 0.153 4.051 3.960 -0.103 0.000 0.686 306 G HA3 0.153 4.051 3.960 -0.103 0.000 0.686 306 G C -0.771 174.022 174.900 -0.179 0.000 1.205 306 G CA -0.603 44.176 45.100 -0.534 0.000 0.781 306 G HN 0.510 nan 8.290 nan 0.000 0.648 307 T N 1.131 115.608 114.554 -0.129 0.000 3.143 307 T HA 0.465 4.753 4.350 -0.103 0.000 0.312 307 T C -0.112 174.632 174.700 0.073 0.000 0.986 307 T CA -0.687 61.429 62.100 0.026 0.000 1.024 307 T CB 1.685 70.620 68.868 0.111 0.000 1.030 307 T HN 0.725 nan 8.240 nan 0.000 0.448 308 K N 3.611 124.045 120.400 0.057 0.000 2.273 308 K HA 0.396 4.654 4.320 -0.103 0.000 0.287 308 K C -0.482 176.178 176.600 0.100 0.000 1.089 308 K CA -0.769 55.569 56.287 0.085 0.000 0.909 308 K CB 0.275 32.806 32.500 0.053 0.000 1.123 308 K HN 0.358 nan 8.250 nan 0.000 0.473 309 L N 6.051 127.374 121.223 0.168 0.000 2.325 309 L HA 0.177 4.455 4.340 -0.103 0.000 0.284 309 L C -0.748 176.188 176.870 0.111 0.000 1.089 309 L CA 0.522 55.435 54.840 0.120 0.000 0.836 309 L CB 0.338 42.492 42.059 0.160 0.000 1.184 309 L HN 0.632 nan 8.230 nan 0.000 0.444 310 E N 4.836 125.075 120.200 0.065 0.000 2.312 310 E HA 0.374 4.662 4.350 -0.103 0.000 0.267 310 E C -1.028 175.595 176.600 0.038 0.000 0.894 310 E CA -1.108 55.325 56.400 0.055 0.000 0.773 310 E CB 2.404 32.130 29.700 0.044 0.000 1.241 310 E HN 0.598 nan 8.360 nan 0.000 0.432 311 L N 1.482 122.727 121.223 0.036 0.000 2.349 311 L HA 0.344 4.622 4.340 -0.103 0.000 0.275 311 L C 0.004 176.884 176.870 0.018 0.000 1.115 311 L CA -0.484 54.371 54.840 0.025 0.000 0.820 311 L CB 0.712 42.787 42.059 0.027 0.000 1.135 311 L HN 0.495 nan 8.230 nan 0.000 0.445 312 K N 0.000 120.407 120.400 0.011 0.000 2.780 312 K HA 0.000 4.258 4.320 -0.103 0.000 0.191 312 K CA 0.000 56.292 56.287 0.008 0.000 0.838 312 K CB 0.000 32.502 32.500 0.003 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543