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 1ioe_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.135 176.117 0.030 0.000 1.063 16 I CA 0.000 61.314 61.300 0.023 0.000 1.566 16 I CB 0.000 38.007 38.000 0.011 0.000 1.214 17 V N 5.368 125.302 119.914 0.034 0.000 2.406 17 V HA 0.778 4.893 4.120 -0.007 0.000 0.272 17 V C 1.120 177.238 176.094 0.041 0.000 1.043 17 V CA 0.933 63.260 62.300 0.045 0.000 0.915 17 V CB 0.521 32.374 31.823 0.050 0.000 0.988 17 V HN 1.177 nan 8.190 nan 0.000 0.466 18 G N 4.055 112.880 108.800 0.041 0.000 2.553 18 G HA2 0.330 4.286 3.960 -0.007 0.000 0.242 18 G HA3 0.330 4.286 3.960 -0.007 0.000 0.242 18 G C 0.495 175.411 174.900 0.027 0.000 1.277 18 G CA -0.360 44.760 45.100 0.033 0.000 0.910 18 G HN 2.436 nan 8.290 nan 0.000 0.576 19 G N -2.162 106.651 108.800 0.022 0.000 2.860 19 G HA2 0.304 4.260 3.960 -0.007 0.000 0.553 19 G HA3 0.304 4.260 3.960 -0.007 0.000 0.553 19 G C 0.102 175.009 174.900 0.011 0.000 1.439 19 G CA 0.945 46.054 45.100 0.015 0.000 0.879 19 G HN 1.490 nan 8.290 nan 0.000 0.545 20 Q N -0.069 119.733 119.800 0.004 0.000 2.270 20 Q HA 0.606 4.942 4.340 -0.007 0.000 0.167 20 Q C 0.364 176.360 176.000 -0.007 0.000 1.023 20 Q CA -0.356 55.448 55.803 0.000 0.000 1.070 20 Q CB 0.489 29.226 28.738 -0.002 0.000 1.504 20 Q HN 0.795 nan 8.270 nan 0.000 0.536 21 E N -0.335 119.858 120.200 -0.011 0.000 2.222 21 E HA 0.282 4.628 4.350 -0.007 0.000 0.267 21 E C -1.197 175.379 176.600 -0.040 0.000 0.884 21 E CA -0.530 55.860 56.400 -0.017 0.000 0.764 21 E CB 1.415 31.114 29.700 -0.001 0.000 1.169 21 E HN 0.489 nan 8.360 nan 0.000 0.413 22 c N 5.980 124.539 118.600 -0.067 0.000 2.667 22 c HA 0.148 4.713 4.570 -0.007 0.000 0.385 22 c C 0.370 174.408 174.090 -0.088 0.000 1.299 22 c CA -0.613 55.652 56.329 -0.106 0.000 1.554 22 c CB -1.389 41.021 42.510 -0.167 0.000 2.275 22 c HN 0.475 nan 8.230 nan 0.000 0.588 23 K N 1.984 122.337 120.400 -0.079 0.000 2.180 23 K HA 0.095 4.411 4.320 -0.007 0.000 0.251 23 K C 0.220 176.768 176.600 -0.087 0.000 1.014 23 K CA -0.254 55.994 56.287 -0.064 0.000 0.913 23 K CB 0.334 32.806 32.500 -0.048 0.000 1.008 23 K HN 0.591 nan 8.250 nan 0.000 0.490 24 D N 0.205 120.564 120.400 -0.067 0.000 2.581 24 D HA 0.037 4.673 4.640 -0.007 0.000 0.238 24 D C 1.088 177.328 176.300 -0.101 0.000 1.145 24 D CA 2.017 55.972 54.000 -0.075 0.000 0.866 24 D CB 0.024 40.794 40.800 -0.049 0.000 1.151 24 D HN 0.657 nan 8.370 nan 0.000 0.500 25 G N 3.506 112.222 108.800 -0.140 0.000 2.205 25 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.261 25 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.261 25 G C 1.053 175.794 174.900 -0.264 0.000 0.980 25 G CA 0.581 45.575 45.100 -0.177 0.000 0.632 25 G HN 0.596 nan 8.290 nan 0.000 0.533 26 E N -0.825 119.215 120.200 -0.266 0.000 2.107 26 E HA 0.030 4.375 4.350 -0.007 0.000 0.191 26 E C 0.902 177.152 176.600 -0.584 0.000 0.982 26 E CA 1.267 57.472 56.400 -0.325 0.000 0.809 26 E CB 0.037 29.613 29.700 -0.207 0.000 0.756 26 E HN 0.552 nan 8.360 nan 0.000 0.459 27 c N 2.234 120.459 118.600 -0.625 0.000 3.094 27 c HA 0.234 4.799 4.570 -0.007 0.000 0.262 27 c C -1.391 172.100 174.090 -0.998 0.000 1.459 27 c CA -1.167 54.623 56.329 -0.898 0.000 1.570 27 c CB -0.130 42.074 42.510 -0.511 0.000 2.056 27 c HN 0.310 nan 8.230 nan 0.000 0.499 28 P HA -0.084 nan 4.420 nan 0.000 0.230 28 P C 0.742 177.721 177.300 -0.535 0.000 1.158 28 P CA 1.238 63.906 63.100 -0.719 0.000 0.769 28 P CB 0.023 31.387 31.700 -0.559 0.000 0.807 29 W N -0.496 120.710 121.300 -0.155 0.000 3.197 29 W HA 0.387 5.042 4.660 -0.008 0.000 0.274 29 W C 0.724 177.186 176.519 -0.096 0.000 1.297 29 W CA -0.640 56.626 57.345 -0.131 0.000 1.662 29 W CB -1.529 27.858 29.460 -0.122 0.000 1.106 29 W HN -0.139 nan 8.180 nan 0.000 0.663 30 Q N 2.660 122.387 119.800 -0.121 0.000 2.330 30 Q HA 0.397 4.732 4.340 -0.007 0.000 0.279 30 Q C -0.360 175.625 176.000 -0.026 0.000 1.024 30 Q CA 0.604 56.367 55.803 -0.067 0.000 0.900 30 Q CB 0.895 29.504 28.738 -0.216 0.000 1.221 30 Q HN 0.267 nan 8.270 nan 0.000 0.396 31 A N 3.857 126.682 122.820 0.009 0.000 2.423 31 A HA 0.794 5.110 4.320 -0.007 0.000 0.304 31 A C -1.821 175.781 177.584 0.031 0.000 1.104 31 A CA -0.768 51.290 52.037 0.036 0.000 0.757 31 A CB 1.477 20.508 19.000 0.052 0.000 1.313 31 A HN 0.718 nan 8.150 nan 0.000 0.423 32 L N 1.635 122.894 121.223 0.060 0.000 2.446 32 L HA 0.529 4.864 4.340 -0.007 0.000 0.268 32 L C -1.326 175.530 176.870 -0.024 0.000 0.975 32 L CA -0.153 54.715 54.840 0.047 0.000 0.848 32 L CB 1.241 43.422 42.059 0.204 0.000 1.225 32 L HN 0.649 nan 8.230 nan 0.000 0.410 33 L N 6.028 127.136 121.223 -0.191 0.000 2.416 33 L HA 0.448 4.784 4.340 -0.007 0.000 0.272 33 L C 0.056 176.721 176.870 -0.341 0.000 1.161 33 L CA -0.205 54.489 54.840 -0.244 0.000 0.845 33 L CB 0.609 42.296 42.059 -0.620 0.000 1.119 33 L HN 0.628 nan 8.230 nan 0.000 0.464 34 I N 0.230 120.835 120.570 0.058 0.000 2.608 34 I HA 0.489 4.655 4.170 -0.007 0.000 0.295 34 I C -0.477 175.900 176.117 0.433 0.000 1.049 34 I CA -0.938 60.476 61.300 0.191 0.000 1.063 34 I CB 1.939 40.012 38.000 0.121 0.000 1.248 34 I HN 0.599 nan 8.210 nan 0.000 0.424 35 N N 4.761 123.742 118.700 0.469 0.000 2.413 35 N HA 0.068 4.804 4.740 -0.007 0.000 0.266 35 N C 0.850 176.481 175.510 0.203 0.000 1.238 35 N CA -0.214 53.049 53.050 0.355 0.000 0.972 35 N CB 0.585 39.197 38.487 0.209 0.000 1.210 35 N HN 0.796 nan 8.380 nan 0.000 0.547 36 E N 0.477 120.764 120.200 0.145 0.000 2.130 36 E HA -0.271 4.074 4.350 -0.007 0.000 0.196 36 E C 0.542 177.186 176.600 0.073 0.000 0.998 36 E CA 1.569 58.025 56.400 0.092 0.000 0.806 36 E CB -0.800 28.940 29.700 0.067 0.000 0.738 36 E HN 0.814 nan 8.360 nan 0.000 0.459 37 E N 1.082 121.326 120.200 0.073 0.000 2.520 37 E HA -0.049 4.297 4.350 -0.007 0.000 0.201 37 E C -0.008 176.629 176.600 0.060 0.000 1.122 37 E CA 0.162 56.595 56.400 0.055 0.000 0.896 37 E CB -0.324 29.406 29.700 0.049 0.000 0.891 37 E HN 0.240 nan 8.360 nan 0.000 0.533 38 N N 0.762 119.508 118.700 0.077 0.000 2.857 38 N HA -0.198 4.538 4.740 -0.007 0.000 0.242 38 N C -0.738 174.813 175.510 0.070 0.000 0.983 38 N CA 1.253 54.343 53.050 0.067 0.000 0.934 38 N CB -0.961 37.546 38.487 0.033 0.000 1.115 38 N HN 0.469 nan 8.380 nan 0.000 0.593 39 E N 0.459 120.719 120.200 0.100 0.000 2.366 39 E HA 0.404 4.749 4.350 -0.007 0.000 0.266 39 E C 0.988 177.681 176.600 0.154 0.000 1.051 39 E CA 0.037 56.499 56.400 0.103 0.000 0.884 39 E CB 0.588 30.356 29.700 0.113 0.000 1.006 39 E HN 0.271 nan 8.360 nan 0.000 0.417 40 G N 1.704 110.552 108.800 0.080 0.000 2.320 40 G HA2 0.340 4.295 3.960 -0.007 0.000 0.300 40 G HA3 0.340 4.295 3.960 -0.007 0.000 0.300 40 G C -0.132 174.842 174.900 0.122 0.000 1.126 40 G CA -0.491 44.633 45.100 0.040 0.000 0.896 40 G HN 0.607 nan 8.290 nan 0.000 0.436 41 F N -0.018 119.954 119.950 0.037 0.000 2.740 41 F HA 0.557 5.080 4.527 -0.006 0.000 0.304 41 F C 0.453 176.263 175.800 0.017 0.000 1.098 41 F CA -1.191 56.823 58.000 0.023 0.000 1.258 41 F CB 0.192 39.192 39.000 0.001 0.000 1.061 41 F HN 0.441 nan 8.300 nan 0.000 0.598 42 c N 0.383 118.656 118.600 -0.545 0.000 3.323 42 c HA 0.870 5.436 4.570 -0.007 0.000 0.324 42 c C 0.648 174.582 174.090 -0.260 0.000 1.428 42 c CA -0.347 55.782 56.329 -0.334 0.000 1.368 42 c CB 1.252 43.521 42.510 -0.402 0.000 1.731 42 c HN 0.659 nan 8.230 nan 0.000 0.455 43 G N -0.597 108.115 108.800 -0.147 0.000 2.932 43 G HA2 0.835 4.791 3.960 -0.007 0.000 0.283 43 G HA3 0.835 4.791 3.960 -0.007 0.000 0.283 43 G C -0.589 174.273 174.900 -0.063 0.000 1.336 43 G CA 0.067 45.118 45.100 -0.083 0.000 1.056 43 G HN 1.311 nan 8.290 nan 0.000 0.522 44 G N -2.051 106.742 108.800 -0.011 0.000 2.645 44 G HA2 0.614 4.570 3.960 -0.007 0.000 0.292 44 G HA3 0.614 4.570 3.960 -0.007 0.000 0.292 44 G C -1.394 173.549 174.900 0.071 0.000 1.415 44 G CA -0.359 44.758 45.100 0.029 0.000 0.785 44 G HN 0.843 nan 8.290 nan 0.000 0.483 45 T N 0.577 115.189 114.554 0.097 0.000 2.928 45 T HA 0.465 4.810 4.350 -0.007 0.000 0.296 45 T C -0.236 174.541 174.700 0.128 0.000 1.000 45 T CA -0.276 61.903 62.100 0.132 0.000 0.989 45 T CB 1.535 70.476 68.868 0.121 0.000 1.005 45 T HN 0.465 nan 8.240 nan 0.000 0.442 46 I N 3.717 124.371 120.570 0.139 0.000 2.363 46 I HA 0.140 4.306 4.170 -0.007 0.000 0.292 46 I C 1.072 177.253 176.117 0.106 0.000 1.075 46 I CA -0.185 61.182 61.300 0.112 0.000 1.333 46 I CB 0.550 38.591 38.000 0.068 0.000 1.415 46 I HN 0.612 nan 8.210 nan 0.000 0.502 47 L N 5.338 126.645 121.223 0.140 0.000 2.477 47 L HA 0.135 4.470 4.340 -0.007 0.000 0.220 47 L C 0.766 177.734 176.870 0.162 0.000 1.106 47 L CA 0.221 55.141 54.840 0.134 0.000 0.851 47 L CB -0.333 41.819 42.059 0.154 0.000 0.994 47 L HN 0.814 nan 8.230 nan 0.000 0.462 48 S N -2.187 113.648 115.700 0.226 0.000 2.671 48 S HA 0.051 4.517 4.470 -0.007 0.000 0.270 48 S C 0.254 175.106 174.600 0.420 0.000 1.166 48 S CA -0.424 57.976 58.200 0.335 0.000 0.868 48 S CB 0.864 64.270 63.200 0.344 0.000 1.190 48 S HN 0.223 nan 8.310 nan 0.000 0.494 49 E N -0.145 120.319 120.200 0.440 0.000 2.418 49 E HA 0.051 4.397 4.350 -0.007 0.000 0.197 49 E C 0.329 176.830 176.600 -0.166 0.000 1.026 49 E CA 0.975 57.417 56.400 0.071 0.000 0.862 49 E CB -0.348 29.139 29.700 -0.355 0.000 0.799 49 E HN 0.505 nan 8.360 nan 0.000 0.518 50 F N -0.779 119.198 119.950 0.046 0.000 2.784 50 F HA 0.313 4.836 4.527 -0.008 0.000 0.323 50 F C -0.262 175.318 175.800 -0.365 0.000 1.085 50 F CA -0.354 57.557 58.000 -0.149 0.000 1.196 50 F CB 0.858 39.759 39.000 -0.164 0.000 1.053 50 F HN -0.151 nan 8.300 nan 0.000 0.578 51 Y N 0.816 121.239 120.300 0.206 0.000 2.409 51 Y HA 0.580 5.125 4.550 -0.008 0.000 0.343 51 Y C -0.181 175.781 175.900 0.103 0.000 0.973 51 Y CA -1.373 56.807 58.100 0.132 0.000 1.064 51 Y CB 1.511 40.034 38.460 0.106 0.000 1.207 51 Y HN -0.350 nan 8.280 nan 0.000 0.452 52 I N 4.203 124.905 120.570 0.221 0.000 2.569 52 I HA 0.306 4.472 4.170 -0.007 0.000 0.296 52 I C -1.031 175.193 176.117 0.179 0.000 1.028 52 I CA -1.021 60.379 61.300 0.167 0.000 1.082 52 I CB 1.827 39.899 38.000 0.120 0.000 1.264 52 I HN 0.415 nan 8.210 nan 0.000 0.429 53 L N 5.160 126.473 121.223 0.150 0.000 2.276 53 L HA 0.587 4.922 4.340 -0.007 0.000 0.286 53 L C -0.064 176.862 176.870 0.093 0.000 1.024 53 L CA 0.573 55.498 54.840 0.143 0.000 0.826 53 L CB 1.211 43.358 42.059 0.146 0.000 1.211 53 L HN 0.766 nan 8.230 nan 0.000 0.422 54 T N 3.088 117.681 114.554 0.065 0.000 2.773 54 T HA 0.876 5.221 4.350 -0.007 0.000 0.278 54 T C -0.455 174.187 174.700 -0.095 0.000 1.011 54 T CA -0.035 62.055 62.100 -0.016 0.000 1.014 54 T CB 1.337 70.183 68.868 -0.036 0.000 1.293 54 T HN 0.783 nan 8.240 nan 0.000 0.554 55 A N 0.148 122.839 122.820 -0.214 0.000 2.271 55 A HA 0.726 5.041 4.320 -0.007 0.000 0.288 55 A C 1.350 178.641 177.584 -0.487 0.000 1.094 55 A CA 0.215 52.038 52.037 -0.357 0.000 0.828 55 A CB 0.072 18.759 19.000 -0.521 0.000 1.091 55 A HN 1.051 nan 8.150 nan 0.000 0.493 56 A N -0.177 122.240 122.820 -0.671 0.000 1.975 56 A HA -0.009 4.306 4.320 -0.007 0.000 0.215 56 A C 1.724 178.646 177.584 -1.104 0.000 1.170 56 A CA 1.362 52.841 52.037 -0.930 0.000 0.656 56 A CB -0.847 17.266 19.000 -1.479 0.000 0.821 56 A HN 1.024 nan 8.150 nan 0.000 0.449 57 H N -2.084 116.401 119.070 -0.975 0.000 2.529 57 H HA -0.018 4.533 4.556 -0.008 0.000 0.277 57 H C 1.608 176.696 175.328 -0.401 0.000 0.999 57 H CA 1.242 56.827 56.048 -0.772 0.000 1.256 57 H CB -0.714 28.731 29.762 -0.528 0.000 1.402 57 H HN 0.365 nan 8.280 nan 0.000 0.566 58 c N 1.345 119.521 118.600 -0.707 0.000 2.491 58 c HA 0.097 4.662 4.570 -0.007 0.000 0.277 58 c C 2.054 176.043 174.090 -0.167 0.000 1.455 58 c CA 0.132 56.278 56.329 -0.305 0.000 1.758 58 c CB -1.107 41.212 42.510 -0.318 0.000 1.745 58 c HN 0.483 nan 8.230 nan 0.000 0.558 59 L N -0.548 120.535 121.223 -0.233 0.000 2.978 59 L HA 0.214 4.549 4.340 -0.007 0.000 0.239 59 L C -0.084 176.948 176.870 0.270 0.000 1.293 59 L CA 0.348 55.161 54.840 -0.044 0.000 1.085 59 L CB -0.446 41.613 42.059 -0.001 0.000 1.432 59 L HN 0.486 nan 8.230 nan 0.000 0.512 60 Y N 0.426 120.698 120.300 -0.047 0.000 2.517 60 Y HA 0.450 4.997 4.550 -0.005 0.000 0.330 60 Y C 1.171 177.018 175.900 -0.089 0.000 0.917 60 Y CA -0.876 57.218 58.100 -0.011 0.000 1.131 60 Y CB 0.762 39.255 38.460 0.055 0.000 1.175 60 Y HN 0.338 nan 8.280 nan 0.000 0.620 61 A N 0.799 123.449 122.820 -0.284 0.000 4.818 61 A HA -0.319 3.996 4.320 -0.007 0.000 0.625 61 A C 0.797 178.362 177.584 -0.033 0.000 2.028 61 A CA 1.834 53.722 52.037 -0.248 0.000 2.232 61 A CB -0.191 18.547 19.000 -0.436 0.000 1.362 61 A HN 0.770 nan 8.150 nan 0.000 0.662 62 K N -0.199 120.223 120.400 0.037 0.000 2.324 62 K HA 0.227 4.542 4.320 -0.007 0.000 0.222 62 K C 0.982 177.679 176.600 0.162 0.000 1.107 62 K CA 0.525 56.860 56.287 0.079 0.000 0.873 62 K CB 0.349 32.877 32.500 0.046 0.000 1.270 62 K HN 0.754 nan 8.250 nan 0.000 0.456 63 R N 0.478 121.082 120.500 0.173 0.000 2.686 63 R HA 0.320 4.656 4.340 -0.007 0.000 0.286 63 R C -1.681 174.807 176.300 0.313 0.000 0.969 63 R CA -0.595 55.615 56.100 0.183 0.000 0.898 63 R CB 1.243 31.592 30.300 0.081 0.000 1.183 63 R HN 0.173 nan 8.270 nan 0.000 0.456 64 F N 0.750 120.779 119.950 0.130 0.000 2.654 64 F HA 0.596 5.118 4.527 -0.007 0.000 0.308 64 F C -1.480 174.402 175.800 0.137 0.000 1.108 64 F CA -1.206 56.909 58.000 0.192 0.000 0.957 64 F CB 1.109 40.332 39.000 0.372 0.000 1.309 64 F HN 0.169 nan 8.300 nan 0.000 0.446 65 K N 1.244 121.754 120.400 0.183 0.000 2.245 65 K HA 0.756 5.072 4.320 -0.007 0.000 0.234 65 K C -1.399 175.310 176.600 0.182 0.000 1.021 65 K CA -1.074 55.251 56.287 0.063 0.000 0.898 65 K CB 2.633 35.173 32.500 0.067 0.000 1.163 65 K HN 0.684 nan 8.250 nan 0.000 0.459 66 V N 1.034 121.027 119.914 0.132 0.000 2.487 66 V HA 0.485 4.601 4.120 -0.007 0.000 0.298 66 V C -0.853 175.332 176.094 0.151 0.000 1.028 66 V CA -0.750 61.641 62.300 0.152 0.000 0.860 66 V CB 1.590 33.495 31.823 0.137 0.000 0.991 66 V HN 0.694 nan 8.190 nan 0.000 0.427 67 R N 4.533 125.108 120.500 0.126 0.000 2.589 67 R HA 0.871 5.206 4.340 -0.007 0.000 0.293 67 R C -1.217 175.161 176.300 0.130 0.000 0.963 67 R CA -0.342 55.835 56.100 0.128 0.000 0.905 67 R CB 2.074 32.428 30.300 0.089 0.000 1.144 67 R HN 0.789 nan 8.270 nan 0.000 0.459 68 V N 0.553 120.551 119.914 0.140 0.000 3.078 68 V HA 0.834 4.949 4.120 -0.007 0.000 0.311 68 V C 0.465 176.610 176.094 0.085 0.000 1.138 68 V CA 0.067 62.432 62.300 0.107 0.000 1.007 68 V CB 1.499 33.389 31.823 0.111 0.000 1.045 68 V HN 0.953 nan 8.190 nan 0.000 0.432 69 G N 0.988 109.816 108.800 0.048 0.000 2.225 69 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.254 69 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.254 69 G C 0.097 175.022 174.900 0.042 0.000 0.988 69 G CA 0.464 45.581 45.100 0.028 0.000 0.625 69 G HN 1.127 nan 8.290 nan 0.000 0.527 70 D N 0.107 120.559 120.400 0.087 0.000 2.389 70 D HA 0.474 5.110 4.640 -0.007 0.000 0.247 70 D C 1.428 177.862 176.300 0.223 0.000 1.128 70 D CA -0.020 54.057 54.000 0.128 0.000 0.884 70 D CB 0.457 41.345 40.800 0.148 0.000 1.194 70 D HN 0.397 nan 8.370 nan 0.000 0.441 71 R N 1.894 122.507 120.500 0.187 0.000 2.556 71 R HA 0.098 4.434 4.340 -0.007 0.000 0.276 71 R C 0.014 176.448 176.300 0.223 0.000 0.931 71 R CA -0.262 55.971 56.100 0.221 0.000 1.061 71 R CB 0.626 30.967 30.300 0.068 0.000 1.432 71 R HN 0.334 nan 8.270 nan 0.000 0.547 72 N N 1.196 119.946 118.700 0.082 0.000 2.581 72 N HA 0.002 4.738 4.740 -0.007 0.000 0.279 72 N C -0.497 174.939 175.510 -0.124 0.000 1.124 72 N CA 0.027 53.068 53.050 -0.015 0.000 0.833 72 N CB 1.764 40.251 38.487 -0.002 0.000 1.338 72 N HN -0.048 nan 8.380 nan 0.000 0.533 73 T N 0.918 115.301 114.554 -0.284 0.000 3.928 73 T HA 0.112 4.458 4.350 -0.007 0.000 0.247 73 T C -0.164 174.438 174.700 -0.162 0.000 0.955 73 T CA 0.117 62.035 62.100 -0.304 0.000 0.935 73 T CB -0.708 67.872 68.868 -0.479 0.000 1.180 73 T HN 0.679 nan 8.240 nan 0.000 0.660 74 E N -1.363 118.775 120.200 -0.103 0.000 2.951 74 E HA 0.078 4.423 4.350 -0.007 0.000 0.110 74 E C -0.603 175.971 176.600 -0.043 0.000 0.875 74 E CA -0.489 55.872 56.400 -0.065 0.000 1.559 74 E CB -1.075 28.590 29.700 -0.059 0.000 0.927 74 E HN 0.585 nan 8.360 nan 0.000 0.336 75 Q N 0.941 120.717 119.800 -0.040 0.000 2.406 75 Q HA 0.232 4.567 4.340 -0.007 0.000 0.244 75 Q C -1.314 174.673 176.000 -0.021 0.000 0.884 75 Q CA -0.694 55.093 55.803 -0.026 0.000 0.813 75 Q CB 1.935 30.661 28.738 -0.020 0.000 1.368 75 Q HN 0.192 nan 8.270 nan 0.000 0.439 76 E N 2.370 122.559 120.200 -0.018 0.000 2.351 76 E HA -0.122 4.224 4.350 -0.007 0.000 0.241 76 E C -0.320 176.273 176.600 -0.011 0.000 1.243 76 E CA 0.765 57.156 56.400 -0.015 0.000 0.963 76 E CB 0.219 29.910 29.700 -0.014 0.000 1.042 76 E HN 0.450 nan 8.360 nan 0.000 0.468 77 E N 3.247 123.442 120.200 -0.009 0.000 2.494 77 E HA 0.106 4.452 4.350 -0.007 0.000 0.193 77 E C 1.551 178.148 176.600 -0.005 0.000 1.074 77 E CA 0.493 56.890 56.400 -0.006 0.000 0.867 77 E CB 0.096 29.796 29.700 -0.001 0.000 0.924 77 E HN 0.854 nan 8.360 nan 0.000 0.502 78 G N 0.616 109.412 108.800 -0.007 0.000 2.382 78 G HA2 -0.374 3.582 3.960 -0.007 0.000 0.259 78 G HA3 -0.374 3.582 3.960 -0.007 0.000 0.259 78 G C 1.041 175.938 174.900 -0.004 0.000 1.009 78 G CA 0.385 45.481 45.100 -0.007 0.000 0.625 78 G HN 0.527 nan 8.290 nan 0.000 0.541 79 G N 0.049 108.849 108.800 -0.000 0.000 3.284 79 G HA2 0.521 4.477 3.960 -0.007 0.000 0.236 79 G HA3 0.521 4.477 3.960 -0.007 0.000 0.236 79 G C 0.432 175.340 174.900 0.014 0.000 1.158 79 G CA 0.699 45.803 45.100 0.006 0.000 0.774 79 G HN 0.553 nan 8.290 nan 0.000 0.545 80 E N -0.066 120.140 120.200 0.011 0.000 2.385 80 E HA 0.727 5.072 4.350 -0.007 0.000 0.254 80 E C 0.131 176.739 176.600 0.012 0.000 1.228 80 E CA 0.124 56.536 56.400 0.020 0.000 0.956 80 E CB 1.185 30.892 29.700 0.012 0.000 1.116 80 E HN 0.259 nan 8.360 nan 0.000 0.507 81 A N -0.213 122.617 122.820 0.017 0.000 2.572 81 A HA 0.427 4.743 4.320 -0.007 0.000 0.303 81 A C -1.543 176.014 177.584 -0.046 0.000 1.059 81 A CA -0.744 51.271 52.037 -0.038 0.000 0.788 81 A CB 0.646 19.630 19.000 -0.028 0.000 1.282 81 A HN 0.249 nan 8.150 nan 0.000 0.397 82 V N 4.091 123.922 119.914 -0.138 0.000 2.532 82 V HA 0.572 4.687 4.120 -0.007 0.000 0.295 82 V C -0.236 175.698 176.094 -0.267 0.000 1.041 82 V CA -0.401 61.844 62.300 -0.091 0.000 0.926 82 V CB 1.567 33.363 31.823 -0.045 0.000 0.992 82 V HN 0.887 nan 8.190 nan 0.000 0.457 83 H N 2.624 121.691 119.070 -0.005 0.000 2.637 83 H HA 0.482 5.033 4.556 -0.008 0.000 0.363 83 H C -0.654 174.656 175.328 -0.030 0.000 1.131 83 H CA -0.656 55.380 56.048 -0.020 0.000 1.183 83 H CB 2.377 32.127 29.762 -0.020 0.000 1.637 83 H HN 0.672 nan 8.280 nan 0.000 0.531 84 E N 1.170 121.408 120.200 0.063 0.000 2.322 84 E HA 0.291 4.637 4.350 -0.007 0.000 0.257 84 E C -0.408 176.176 176.600 -0.028 0.000 1.155 84 E CA -0.921 55.473 56.400 -0.010 0.000 0.936 84 E CB 1.748 31.433 29.700 -0.025 0.000 1.130 84 E HN 0.125 nan 8.360 nan 0.000 0.465 85 V N 2.051 121.896 119.914 -0.115 0.000 2.328 85 V HA 0.010 4.125 4.120 -0.007 0.000 0.278 85 V C 1.120 177.162 176.094 -0.086 0.000 1.021 85 V CA 0.074 62.297 62.300 -0.129 0.000 0.838 85 V CB 0.947 32.597 31.823 -0.288 0.000 0.999 85 V HN 0.743 nan 8.190 nan 0.000 0.447 86 E N 4.135 124.305 120.200 -0.049 0.000 2.028 86 E HA -0.074 4.272 4.350 -0.007 0.000 0.191 86 E C 0.522 177.100 176.600 -0.037 0.000 0.988 86 E CA 1.393 57.769 56.400 -0.040 0.000 0.799 86 E CB 0.588 30.263 29.700 -0.042 0.000 0.755 86 E HN 0.646 nan 8.360 nan 0.000 0.447 87 V N -1.915 117.979 119.914 -0.033 0.000 3.049 87 V HA 0.612 4.728 4.120 -0.007 0.000 0.309 87 V C -0.966 175.146 176.094 0.030 0.000 1.148 87 V CA -1.033 61.266 62.300 -0.002 0.000 0.990 87 V CB 1.864 33.688 31.823 0.002 0.000 1.039 87 V HN -0.101 nan 8.190 nan 0.000 0.430 88 V N 5.224 125.177 119.914 0.065 0.000 2.444 88 V HA 0.606 4.721 4.120 -0.007 0.000 0.294 88 V C -0.445 175.722 176.094 0.122 0.000 1.022 88 V CA -0.504 61.867 62.300 0.118 0.000 0.850 88 V CB 1.428 33.352 31.823 0.168 0.000 0.992 88 V HN 0.843 nan 8.190 nan 0.000 0.426 89 I N 7.136 127.786 120.570 0.134 0.000 2.361 89 I HA 0.414 4.579 4.170 -0.007 0.000 0.282 89 I C 0.222 176.488 176.117 0.248 0.000 1.075 89 I CA -0.347 61.035 61.300 0.137 0.000 1.205 89 I CB 0.838 38.856 38.000 0.030 0.000 1.406 89 I HN 0.547 nan 8.210 nan 0.000 0.481 90 K N 4.388 124.921 120.400 0.223 0.000 2.118 90 K HA 0.238 4.554 4.320 -0.007 0.000 0.264 90 K C 0.003 176.772 176.600 0.282 0.000 1.000 90 K CA -0.563 55.850 56.287 0.210 0.000 0.929 90 K CB 0.881 33.476 32.500 0.158 0.000 1.021 90 K HN 0.386 nan 8.250 nan 0.000 0.463 91 H N 2.631 121.752 119.070 0.085 0.000 2.722 91 H HA 0.059 4.610 4.556 -0.008 0.000 0.328 91 H C 0.167 175.538 175.328 0.072 0.000 1.067 91 H CA 0.214 56.265 56.048 0.004 0.000 1.447 91 H CB 1.085 30.635 29.762 -0.354 0.000 1.469 91 H HN 0.694 nan 8.280 nan 0.000 0.544 92 N N 3.866 122.745 118.700 0.298 0.000 2.142 92 N HA -0.103 4.633 4.740 -0.007 0.000 0.186 92 N C 1.390 176.971 175.510 0.119 0.000 1.023 92 N CA 0.934 54.102 53.050 0.197 0.000 0.852 92 N CB 0.074 38.626 38.487 0.109 0.000 0.998 92 N HN 0.499 nan 8.380 nan 0.000 0.424 93 R N -0.209 120.305 120.500 0.023 0.000 2.323 93 R HA 0.070 4.405 4.340 -0.007 0.000 0.198 93 R C -0.082 176.068 176.300 -0.251 0.000 0.988 93 R CA -0.163 55.684 56.100 -0.422 0.000 1.041 93 R CB -0.573 28.887 30.300 -1.401 0.000 0.926 93 R HN 0.257 nan 8.270 nan 0.000 0.476 94 F N 1.996 121.854 119.950 -0.152 0.000 2.459 94 F HA 0.118 4.645 4.527 0.001 0.000 0.346 94 F C 0.304 176.093 175.800 -0.019 0.000 1.128 94 F CA 0.083 58.047 58.000 -0.060 0.000 1.268 94 F CB 0.843 39.800 39.000 -0.071 0.000 1.161 94 F HN -0.063 nan 8.300 nan 0.000 0.583 95 T N 2.880 116.603 114.554 -1.385 0.000 2.886 95 T HA 0.268 4.613 4.350 -0.007 0.000 0.330 95 T C -0.132 173.906 174.700 -1.104 0.000 1.488 95 T CA -0.988 60.458 62.100 -1.089 0.000 1.054 95 T CB 1.640 70.265 68.868 -0.405 0.000 1.348 95 T HN 0.579 nan 8.240 nan 0.000 0.489 96 K N 1.109 121.156 120.400 -0.589 0.000 2.296 96 K HA -0.032 4.283 4.320 -0.007 0.000 0.200 96 K C 1.455 178.075 176.600 0.034 0.000 1.048 96 K CA 0.938 57.153 56.287 -0.121 0.000 0.966 96 K CB -0.242 32.328 32.500 0.116 0.000 0.754 96 K HN 0.814 nan 8.250 nan 0.000 0.466 97 E N 1.560 121.711 120.200 -0.082 0.000 2.333 97 E HA -0.124 4.222 4.350 -0.007 0.000 0.198 97 E C 1.171 177.722 176.600 -0.082 0.000 1.007 97 E CA 1.700 58.063 56.400 -0.061 0.000 0.845 97 E CB -0.396 29.271 29.700 -0.054 0.000 0.766 97 E HN 0.568 nan 8.360 nan 0.000 0.507 98 T N -5.143 109.361 114.554 -0.083 0.000 3.010 98 T HA 0.095 4.440 4.350 -0.007 0.000 0.253 98 T C 0.819 175.471 174.700 -0.080 0.000 0.939 98 T CA 0.093 62.132 62.100 -0.103 0.000 0.910 98 T CB -0.302 68.555 68.868 -0.019 0.000 1.226 98 T HN 0.155 nan 8.240 nan 0.000 0.508 99 Y N 1.105 121.254 120.300 -0.252 0.000 4.907 99 Y HA -0.200 4.343 4.550 -0.012 0.000 0.246 99 Y C 0.257 176.230 175.900 0.123 0.000 0.968 99 Y CA 0.250 58.299 58.100 -0.085 0.000 1.961 99 Y CB -1.644 36.525 38.460 -0.485 0.000 1.487 99 Y HN 0.419 nan 8.280 nan 0.000 0.575 100 D N -0.145 120.377 120.400 0.203 0.000 2.399 100 D HA 0.201 4.837 4.640 -0.007 0.000 0.241 100 D C 0.286 176.815 176.300 0.381 0.000 1.133 100 D CA 0.726 54.871 54.000 0.242 0.000 0.890 100 D CB 0.125 41.082 40.800 0.262 0.000 1.201 100 D HN 0.115 nan 8.370 nan 0.000 0.432 101 F N 0.335 120.322 119.950 0.061 0.000 3.058 101 F HA -0.229 4.293 4.527 -0.008 0.000 0.295 101 F C 0.221 175.824 175.800 -0.328 0.000 0.875 101 F CA 0.328 58.186 58.000 -0.238 0.000 1.150 101 F CB -1.521 37.183 39.000 -0.494 0.000 1.175 101 F HN 0.361 nan 8.300 nan 0.000 0.599 102 D N 2.188 122.537 120.400 -0.084 0.000 2.416 102 D HA 0.547 5.182 4.640 -0.007 0.000 0.240 102 D C -0.015 176.077 176.300 -0.347 0.000 1.250 102 D CA 0.493 54.349 54.000 -0.240 0.000 0.967 102 D CB 0.237 41.025 40.800 -0.019 0.000 1.059 102 D HN 0.406 nan 8.370 nan 0.000 0.512 103 I N 1.589 121.878 120.570 -0.469 0.000 2.771 103 I HA 0.597 4.763 4.170 -0.007 0.000 0.291 103 I C -2.066 173.911 176.117 -0.234 0.000 1.527 103 I CA -0.422 60.642 61.300 -0.392 0.000 1.024 103 I CB 1.412 39.010 38.000 -0.670 0.000 1.388 103 I HN 0.373 nan 8.210 nan 0.000 0.447 104 A N 5.919 128.730 122.820 -0.014 0.000 2.589 104 A HA 0.794 5.110 4.320 -0.007 0.000 0.296 104 A C -2.098 175.637 177.584 0.250 0.000 1.062 104 A CA -0.501 51.645 52.037 0.182 0.000 0.686 104 A CB 2.038 21.060 19.000 0.037 0.000 1.282 104 A HN 0.428 nan 8.150 nan 0.000 0.404 105 V N 2.341 122.429 119.914 0.290 0.000 2.444 105 V HA 0.428 4.544 4.120 -0.007 0.000 0.294 105 V C -0.577 175.643 176.094 0.209 0.000 1.022 105 V CA -0.289 62.145 62.300 0.224 0.000 0.850 105 V CB 1.404 33.320 31.823 0.155 0.000 0.992 105 V HN 0.729 nan 8.190 nan 0.000 0.426 106 L N 5.287 126.634 121.223 0.206 0.000 2.264 106 L HA 0.602 4.937 4.340 -0.007 0.000 0.289 106 L C 0.334 177.233 176.870 0.049 0.000 1.044 106 L CA -0.306 54.621 54.840 0.145 0.000 0.807 106 L CB 0.985 43.132 42.059 0.147 0.000 1.192 106 L HN 0.571 nan 8.230 nan 0.000 0.425 107 R N 4.319 124.772 120.500 -0.078 0.000 2.229 107 R HA 0.503 4.839 4.340 -0.007 0.000 0.332 107 R C -0.697 175.496 176.300 -0.177 0.000 0.989 107 R CA -0.589 55.267 56.100 -0.406 0.000 0.842 107 R CB 0.694 30.733 30.300 -0.435 0.000 1.119 107 R HN 0.603 nan 8.270 nan 0.000 0.456 108 L N 4.132 125.299 121.223 -0.093 0.000 2.452 108 L HA 0.094 4.430 4.340 -0.007 0.000 0.267 108 L C 1.586 178.546 176.870 0.150 0.000 1.188 108 L CA -0.229 54.635 54.840 0.041 0.000 0.821 108 L CB 0.665 42.717 42.059 -0.012 0.000 1.102 108 L HN 0.633 nan 8.230 nan 0.000 0.470 109 K N 0.844 121.312 120.400 0.114 0.000 2.296 109 K HA 0.005 4.321 4.320 -0.007 0.000 0.200 109 K C 0.319 177.042 176.600 0.205 0.000 1.048 109 K CA 0.627 56.986 56.287 0.120 0.000 0.966 109 K CB 0.130 32.662 32.500 0.053 0.000 0.754 109 K HN 0.869 nan 8.250 nan 0.000 0.466 110 T N -1.108 113.559 114.554 0.188 0.000 3.032 110 T HA 0.390 4.735 4.350 -0.007 0.000 0.312 110 T C -3.062 171.542 174.700 -0.160 0.000 1.078 110 T CA -2.092 60.063 62.100 0.092 0.000 1.028 110 T CB 2.256 71.163 68.868 0.065 0.000 1.091 110 T HN -0.239 nan 8.240 nan 0.000 0.457 111 P HA 0.076 nan 4.420 nan 0.000 0.261 111 P C -0.141 176.915 177.300 -0.406 0.000 1.165 111 P CA 0.044 62.591 63.100 -0.922 0.000 0.759 111 P CB 0.161 31.406 31.700 -0.759 0.000 0.772 112 I N 2.746 123.036 120.570 -0.467 0.000 2.533 112 I HA 0.028 4.193 4.170 -0.007 0.000 0.284 112 I C 1.061 177.042 176.117 -0.227 0.000 1.109 112 I CA 0.191 61.333 61.300 -0.263 0.000 1.412 112 I CB 0.430 38.364 38.000 -0.111 0.000 1.396 112 I HN 0.335 nan 8.210 nan 0.000 0.543 113 T N 4.689 119.216 114.554 -0.046 0.000 2.794 113 T HA 0.348 4.694 4.350 -0.007 0.000 0.304 113 T C -0.153 174.583 174.700 0.061 0.000 0.973 113 T CA -0.709 61.320 62.100 -0.117 0.000 0.972 113 T CB -0.193 68.645 68.868 -0.051 0.000 0.952 113 T HN 0.108 nan 8.240 nan 0.000 0.509 114 F N 4.788 124.729 119.950 -0.016 0.000 2.578 114 F HA 0.447 4.969 4.527 -0.008 0.000 0.376 114 F C 1.321 177.117 175.800 -0.006 0.000 1.085 114 F CA -0.732 57.264 58.000 -0.007 0.000 1.260 114 F CB 0.009 39.010 39.000 0.001 0.000 1.095 114 F HN 0.755 nan 8.300 nan 0.000 0.573 115 R N 2.646 123.256 120.500 0.183 0.000 3.174 115 R HA 0.498 4.833 4.340 -0.007 0.000 0.261 115 R C -1.134 175.192 176.300 0.043 0.000 1.071 115 R CA -1.100 55.053 56.100 0.089 0.000 0.936 115 R CB 0.488 30.823 30.300 0.058 0.000 1.436 115 R HN 0.456 nan 8.270 nan 0.000 0.424 116 M N 2.085 121.693 119.600 0.014 0.000 2.260 116 M HA 0.129 4.605 4.480 -0.007 0.000 0.348 116 M C -0.530 175.748 176.300 -0.037 0.000 1.342 116 M CA 1.438 56.727 55.300 -0.019 0.000 1.040 116 M CB -0.697 31.892 32.600 -0.019 0.000 1.810 116 M HN 0.724 nan 8.290 nan 0.000 0.453 117 N N 1.141 119.790 118.700 -0.084 0.000 2.800 117 N HA -0.136 4.600 4.740 -0.007 0.000 0.250 117 N C -1.425 174.022 175.510 -0.104 0.000 1.078 117 N CA 0.969 53.948 53.050 -0.119 0.000 0.804 117 N CB -1.365 37.075 38.487 -0.078 0.000 1.135 117 N HN 0.424 nan 8.380 nan 0.000 0.565 118 V N -0.974 118.894 119.914 -0.077 0.000 2.722 118 V HA 0.772 4.887 4.120 -0.007 0.000 0.260 118 V C -0.366 175.679 176.094 -0.082 0.000 0.941 118 V CA -0.216 62.061 62.300 -0.038 0.000 0.888 118 V CB 1.241 33.108 31.823 0.073 0.000 1.059 118 V HN 0.336 nan 8.190 nan 0.000 0.486 119 A N 5.856 128.545 122.820 -0.219 0.000 2.527 119 A HA 1.125 5.441 4.320 -0.007 0.000 0.293 119 A C -3.155 174.227 177.584 -0.337 0.000 1.117 119 A CA -1.732 50.064 52.037 -0.402 0.000 0.723 119 A CB 2.827 21.720 19.000 -0.178 0.000 1.313 119 A HN 0.413 nan 8.150 nan 0.000 0.411 120 P HA 0.606 nan 4.420 nan 0.000 0.285 120 P C -0.644 176.665 177.300 0.015 0.000 1.280 120 P CA -0.273 62.724 63.100 -0.170 0.000 0.862 120 P CB 2.024 33.555 31.700 -0.283 0.000 1.153 121 A N 0.817 123.620 122.820 -0.028 0.000 2.282 121 A HA 0.550 4.865 4.320 -0.007 0.000 0.319 121 A C -0.081 177.398 177.584 -0.176 0.000 1.121 121 A CA -0.434 51.421 52.037 -0.303 0.000 0.836 121 A CB 0.087 18.732 19.000 -0.592 0.000 1.146 121 A HN 0.623 nan 8.150 nan 0.000 0.494 122 C N 1.792 120.952 119.300 -0.233 0.000 2.463 122 C HA 0.534 4.990 4.460 -0.007 0.000 0.380 122 C C 0.552 175.650 174.990 0.181 0.000 1.264 122 C CA -0.789 58.210 59.018 -0.032 0.000 2.161 122 C CB -0.405 27.272 27.740 -0.105 0.000 2.515 122 C HN 0.651 nan 8.230 nan 0.000 0.565 123 L N 2.285 123.624 121.223 0.193 0.000 2.448 123 L HA 0.512 4.847 4.340 -0.007 0.000 0.258 123 L C 0.498 177.523 176.870 0.258 0.000 1.104 123 L CA 0.315 55.279 54.840 0.205 0.000 0.800 123 L CB 0.439 42.580 42.059 0.136 0.000 1.241 123 L HN 0.705 nan 8.230 nan 0.000 0.472 124 E N 0.599 120.852 120.200 0.088 0.000 2.222 124 E HA 0.181 4.527 4.350 -0.007 0.000 0.272 124 E C 0.532 177.181 176.600 0.081 0.000 0.982 124 E CA -0.506 55.935 56.400 0.067 0.000 0.842 124 E CB 2.015 31.732 29.700 0.027 0.000 1.144 124 E HN 0.483 nan 8.360 nan 0.000 0.397 125 R N 2.354 122.881 120.500 0.045 0.000 2.109 125 R HA -0.188 4.148 4.340 -0.007 0.000 0.227 125 R C 1.157 177.449 176.300 -0.013 0.000 1.132 125 R CA 2.462 58.568 56.100 0.010 0.000 0.907 125 R CB -0.271 30.030 30.300 0.001 0.000 0.825 125 R HN 0.528 nan 8.270 nan 0.000 0.432 126 D N -0.585 119.814 120.400 -0.002 0.000 2.149 126 D HA -0.232 4.404 4.640 -0.007 0.000 0.194 126 D C 1.458 177.747 176.300 -0.018 0.000 1.001 126 D CA 1.306 55.294 54.000 -0.020 0.000 0.849 126 D CB -0.506 40.293 40.800 -0.002 0.000 0.939 126 D HN 0.458 nan 8.370 nan 0.000 0.449 127 W N 1.577 122.781 121.300 -0.161 0.000 2.436 127 W HA 0.040 4.696 4.660 -0.008 0.000 0.284 127 W C 2.324 178.679 176.519 -0.274 0.000 1.225 127 W CA 1.794 59.012 57.345 -0.212 0.000 1.271 127 W CB -0.220 29.112 29.460 -0.214 0.000 1.114 127 W HN -0.032 nan 8.180 nan 0.000 0.559 128 A N 0.472 123.174 122.820 -0.196 0.000 1.855 128 A HA -0.214 4.102 4.320 -0.007 0.000 0.215 128 A C 1.850 179.180 177.584 -0.423 0.000 1.191 128 A CA 1.875 53.688 52.037 -0.373 0.000 0.613 128 A CB -0.907 17.999 19.000 -0.158 0.000 0.829 128 A HN 0.430 nan 8.150 nan 0.000 0.442 129 E N -0.271 119.748 120.200 -0.302 0.000 2.110 129 E HA -0.131 4.214 4.350 -0.007 0.000 0.193 129 E C 1.559 177.941 176.600 -0.363 0.000 0.988 129 E CA 1.206 57.418 56.400 -0.314 0.000 0.804 129 E CB -0.230 29.338 29.700 -0.219 0.000 0.745 129 E HN 0.467 nan 8.360 nan 0.000 0.458 130 S N 0.056 115.541 115.700 -0.357 0.000 2.906 130 S HA 0.024 4.490 4.470 -0.007 0.000 0.234 130 S C 0.969 175.287 174.600 -0.471 0.000 0.973 130 S CA -0.027 57.961 58.200 -0.353 0.000 1.036 130 S CB -0.670 62.372 63.200 -0.262 0.000 0.798 130 S HN 0.240 nan 8.310 nan 0.000 0.498 131 M N -0.101 119.109 119.600 -0.649 0.000 2.731 131 M HA -0.263 4.212 4.480 -0.007 0.000 0.140 131 M C 1.256 176.852 176.300 -1.173 0.000 0.698 131 M CA 1.678 56.260 55.300 -1.198 0.000 0.486 131 M CB -2.265 29.769 32.600 -0.944 0.000 1.804 131 M HN 0.614 nan 8.290 nan 0.000 0.378 132 T N -4.070 110.066 114.554 -0.696 0.000 3.054 132 T HA 0.244 4.589 4.350 -0.007 0.000 0.255 132 T C 0.377 174.876 174.700 -0.336 0.000 1.035 132 T CA -0.050 61.763 62.100 -0.478 0.000 0.941 132 T CB 0.334 68.980 68.868 -0.369 0.000 1.026 132 T HN 0.418 nan 8.240 nan 0.000 0.533 133 Q N 1.321 120.930 119.800 -0.318 0.000 2.454 133 Q HA 0.254 4.590 4.340 -0.007 0.000 0.247 133 Q C 1.278 177.304 176.000 0.045 0.000 1.028 133 Q CA -0.284 55.456 55.803 -0.106 0.000 0.910 133 Q CB 0.840 29.558 28.738 -0.033 0.000 1.276 133 Q HN -0.084 nan 8.270 nan 0.000 0.489 134 K N 0.490 120.932 120.400 0.070 0.000 1.965 134 K HA -0.039 4.276 4.320 -0.007 0.000 0.214 134 K C 0.983 177.702 176.600 0.198 0.000 1.046 134 K CA 1.791 58.142 56.287 0.107 0.000 0.944 134 K CB -1.017 31.516 32.500 0.054 0.000 0.726 134 K HN 0.885 nan 8.250 nan 0.000 0.441 135 T N -2.076 112.546 114.554 0.113 0.000 2.922 135 T HA 0.680 5.026 4.350 -0.007 0.000 0.281 135 T C 0.353 175.004 174.700 -0.082 0.000 1.005 135 T CA -0.498 61.602 62.100 -0.000 0.000 0.982 135 T CB 2.031 70.892 68.868 -0.012 0.000 1.158 135 T HN 0.259 nan 8.240 nan 0.000 0.566 136 G N -0.341 108.312 108.800 -0.245 0.000 2.727 136 G HA2 0.623 4.579 3.960 -0.007 0.000 0.289 136 G HA3 0.623 4.579 3.960 -0.007 0.000 0.289 136 G C -1.645 173.059 174.900 -0.328 0.000 1.418 136 G CA -0.896 44.011 45.100 -0.321 0.000 0.818 136 G HN 0.737 nan 8.290 nan 0.000 0.486 137 I N 1.182 121.536 120.570 -0.359 0.000 2.410 137 I HA 0.408 4.573 4.170 -0.007 0.000 0.286 137 I C -0.332 175.631 176.117 -0.256 0.000 1.009 137 I CA -0.907 60.277 61.300 -0.194 0.000 1.111 137 I CB 0.903 38.930 38.000 0.045 0.000 1.262 137 I HN 0.243 nan 8.210 nan 0.000 0.443 138 V N 6.775 126.589 119.914 -0.167 0.000 2.547 138 V HA 0.798 4.914 4.120 -0.007 0.000 0.299 138 V C 0.008 176.105 176.094 0.006 0.000 1.040 138 V CA 0.004 62.289 62.300 -0.025 0.000 0.913 138 V CB 1.965 33.867 31.823 0.131 0.000 0.992 138 V HN 0.972 nan 8.190 nan 0.000 0.449 139 S N 4.199 119.909 115.700 0.018 0.000 2.588 139 S HA 1.029 5.494 4.470 -0.007 0.000 0.275 139 S C -0.456 174.090 174.600 -0.090 0.000 1.130 139 S CA -0.021 58.149 58.200 -0.050 0.000 0.855 139 S CB 1.900 65.053 63.200 -0.079 0.000 1.116 139 S HN 2.027 nan 8.310 nan 0.000 0.472 140 G N -0.033 108.653 108.800 -0.190 0.000 2.324 140 G HA2 0.421 4.376 3.960 -0.007 0.000 0.293 140 G HA3 0.421 4.376 3.960 -0.007 0.000 0.293 140 G C -1.203 173.528 174.900 -0.281 0.000 1.297 140 G CA -0.651 44.299 45.100 -0.249 0.000 0.853 140 G HN 0.563 nan 8.290 nan 0.000 0.535 141 F N 1.603 121.544 119.950 -0.016 0.000 2.678 141 F HA 0.393 4.915 4.527 -0.008 0.000 0.305 141 F C 1.963 177.757 175.800 -0.011 0.000 1.090 141 F CA -0.151 57.839 58.000 -0.017 0.000 1.272 141 F CB 0.359 39.345 39.000 -0.023 0.000 1.060 141 F HN 0.677 nan 8.300 nan 0.000 0.576 142 G N 0.727 109.608 108.800 0.135 0.000 2.785 142 G HA2 0.065 4.021 3.960 -0.007 0.000 0.256 142 G HA3 0.065 4.021 3.960 -0.007 0.000 0.256 142 G C 0.418 175.352 174.900 0.056 0.000 1.248 142 G CA -0.659 44.492 45.100 0.085 0.000 0.914 142 G HN 0.192 nan 8.290 nan 0.000 0.580 143 R N -1.560 118.950 120.500 0.018 0.000 2.873 143 R HA 0.112 4.447 4.340 -0.007 0.000 0.267 143 R C 1.336 177.611 176.300 -0.041 0.000 1.009 143 R CA 0.766 56.842 56.100 -0.041 0.000 1.152 143 R CB -0.024 30.226 30.300 -0.083 0.000 1.047 143 R HN 0.533 nan 8.270 nan 0.000 0.470 144 T N -0.749 113.750 114.554 -0.093 0.000 3.037 144 T HA 0.041 4.387 4.350 -0.007 0.000 0.252 144 T C -0.079 174.647 174.700 0.045 0.000 1.073 144 T CA 0.531 62.623 62.100 -0.015 0.000 1.091 144 T CB -0.119 68.763 68.868 0.023 0.000 0.935 144 T HN 0.813 nan 8.240 nan 0.000 0.488 148 K N 1.149 121.687 120.400 0.230 0.000 2.577 148 K HA 0.308 4.624 4.320 -0.007 0.000 0.210 148 K C 0.475 177.071 176.600 -0.006 0.000 1.048 148 K CA 0.208 56.583 56.287 0.146 0.000 1.188 148 K CB 1.383 34.015 32.500 0.219 0.000 0.910 148 K HN 0.109 nan 8.250 nan 0.000 0.483 149 G N 1.669 110.102 108.800 -0.612 0.000 2.630 149 G HA2 0.302 4.257 3.960 -0.007 0.000 0.223 149 G HA3 0.302 4.257 3.960 -0.007 0.000 0.223 149 G C -0.540 174.219 174.900 -0.236 0.000 1.434 149 G CA -0.695 43.980 45.100 -0.709 0.000 1.057 149 G HN 0.332 nan 8.290 nan 0.000 0.570 150 R N -1.301 119.098 120.500 -0.167 0.000 2.807 150 R HA 0.597 4.932 4.340 -0.007 0.000 0.276 150 R C -0.676 175.600 176.300 -0.039 0.000 0.979 150 R CA -0.857 55.205 56.100 -0.064 0.000 0.928 150 R CB 1.185 31.469 30.300 -0.026 0.000 1.191 150 R HN 0.304 nan 8.270 nan 0.000 0.471 151 Q N 1.166 120.963 119.800 -0.005 0.000 2.394 151 Q HA -0.030 4.305 4.340 -0.007 0.000 0.347 151 Q C -0.328 175.684 176.000 0.021 0.000 1.144 151 Q CA 0.856 56.673 55.803 0.023 0.000 1.050 151 Q CB 0.649 29.401 28.738 0.025 0.000 1.188 151 Q HN 0.644 nan 8.270 nan 0.000 0.406 152 S N 0.910 116.650 115.700 0.068 0.000 2.617 152 S HA 0.253 4.719 4.470 -0.007 0.000 0.269 152 S C 0.696 175.312 174.600 0.027 0.000 1.292 152 S CA -0.041 58.205 58.200 0.077 0.000 1.010 152 S CB 0.658 63.945 63.200 0.146 0.000 0.944 152 S HN 0.768 nan 8.310 nan 0.000 0.536 153 T N 2.404 116.962 114.554 0.007 0.000 3.010 153 T HA 0.248 4.593 4.350 -0.007 0.000 0.252 153 T C 0.768 175.447 174.700 -0.036 0.000 1.047 153 T CA 0.163 62.220 62.100 -0.071 0.000 1.140 153 T CB -0.014 68.830 68.868 -0.040 0.000 0.885 153 T HN 0.312 nan 8.240 nan 0.000 0.464 154 R N 1.006 121.570 120.500 0.107 0.000 2.573 154 R HA 0.563 4.898 4.340 -0.007 0.000 0.272 154 R C -0.676 175.879 176.300 0.424 0.000 1.009 154 R CA -1.333 54.889 56.100 0.205 0.000 1.059 154 R CB 0.811 31.175 30.300 0.106 0.000 1.112 154 R HN 0.199 nan 8.270 nan 0.000 0.517 155 L N 1.902 123.354 121.223 0.381 0.000 2.290 155 L HA 0.297 4.632 4.340 -0.007 0.000 0.284 155 L C -0.368 176.451 176.870 -0.084 0.000 1.078 155 L CA 0.422 55.244 54.840 -0.030 0.000 0.815 155 L CB 0.409 42.290 42.059 -0.296 0.000 1.162 155 L HN 0.389 nan 8.230 nan 0.000 0.435 156 K N 5.713 126.037 120.400 -0.128 0.000 2.208 156 K HA 0.748 5.063 4.320 -0.007 0.000 0.247 156 K C -1.026 175.515 176.600 -0.099 0.000 0.953 156 K CA -0.811 55.431 56.287 -0.075 0.000 0.837 156 K CB 2.064 34.552 32.500 -0.019 0.000 1.131 156 K HN 0.682 nan 8.250 nan 0.000 0.431 157 M N 0.863 120.426 119.600 -0.063 0.000 2.386 157 M HA 0.515 4.991 4.480 -0.007 0.000 0.293 157 M C -1.444 174.843 176.300 -0.022 0.000 1.120 157 M CA -0.770 54.499 55.300 -0.052 0.000 0.909 157 M CB 1.828 34.389 32.600 -0.064 0.000 1.661 157 M HN 0.451 nan 8.290 nan 0.000 0.452 158 L N 1.944 123.158 121.223 -0.014 0.000 2.385 158 L HA 0.566 4.902 4.340 -0.007 0.000 0.273 158 L C -0.959 175.900 176.870 -0.019 0.000 0.990 158 L CA -0.362 54.476 54.840 -0.003 0.000 0.821 158 L CB 2.237 44.306 42.059 0.016 0.000 1.279 158 L HN 1.014 nan 8.230 nan 0.000 0.412 159 E N 3.832 124.026 120.200 -0.010 0.000 2.180 159 E HA 0.303 4.649 4.350 -0.007 0.000 0.283 159 E C -0.992 175.589 176.600 -0.032 0.000 1.061 159 E CA -0.501 55.884 56.400 -0.025 0.000 0.861 159 E CB 1.023 30.723 29.700 0.000 0.000 1.056 159 E HN 0.425 nan 8.360 nan 0.000 0.407 160 V N 2.924 122.786 119.914 -0.085 0.000 2.350 160 V HA 0.485 4.600 4.120 -0.007 0.000 0.285 160 V C -2.537 173.497 176.094 -0.101 0.000 1.014 160 V CA -2.740 59.524 62.300 -0.059 0.000 0.831 160 V CB 0.901 32.699 31.823 -0.041 0.000 1.000 160 V HN 0.572 nan 8.190 nan 0.000 0.433 161 P HA 0.096 nan 4.420 nan 0.000 0.266 161 P C -0.849 176.439 177.300 -0.019 0.000 1.193 161 P CA 0.414 63.510 63.100 -0.007 0.000 0.770 161 P CB 0.152 31.878 31.700 0.044 0.000 0.836 162 Y N 0.871 121.176 120.300 0.009 0.000 2.346 162 Y HA 0.217 4.762 4.550 -0.008 0.000 0.330 162 Y C 0.626 176.496 175.900 -0.049 0.000 1.178 162 Y CA 0.276 58.369 58.100 -0.011 0.000 1.331 162 Y CB 0.513 38.921 38.460 -0.086 0.000 1.253 162 Y HN 0.038 nan 8.280 nan 0.000 0.529 163 V N 3.565 123.548 119.914 0.114 0.000 2.483 163 V HA 0.095 4.210 4.120 -0.007 0.000 0.295 163 V C -0.373 175.670 176.094 -0.085 0.000 1.035 163 V CA -1.364 60.876 62.300 -0.100 0.000 0.896 163 V CB 1.614 33.208 31.823 -0.381 0.000 0.986 163 V HN 0.766 nan 8.190 nan 0.000 0.447 164 D N 3.259 123.590 120.400 -0.114 0.000 2.586 164 D HA -0.067 4.569 4.640 -0.007 0.000 0.234 164 D C 1.373 177.626 176.300 -0.078 0.000 1.132 164 D CA 0.378 54.328 54.000 -0.084 0.000 0.860 164 D CB 0.594 41.352 40.800 -0.070 0.000 1.159 164 D HN 0.533 nan 8.370 nan 0.000 0.490 165 R N 3.357 123.828 120.500 -0.050 0.000 2.117 165 R HA -0.252 4.084 4.340 -0.007 0.000 0.243 165 R C 1.639 177.933 176.300 -0.011 0.000 1.143 165 R CA 1.477 57.564 56.100 -0.021 0.000 0.968 165 R CB -0.112 30.174 30.300 -0.023 0.000 0.863 165 R HN 0.571 nan 8.270 nan 0.000 0.444 166 N N -0.093 118.597 118.700 -0.016 0.000 2.022 166 N HA -0.128 4.607 4.740 -0.007 0.000 0.194 166 N C 1.665 177.183 175.510 0.014 0.000 1.057 166 N CA 1.968 55.019 53.050 0.002 0.000 0.849 166 N CB -0.416 38.070 38.487 -0.003 0.000 1.044 166 N HN 0.114 nan 8.380 nan 0.000 0.424 167 S N 0.676 116.376 115.700 0.000 0.000 2.393 167 S HA -0.269 4.196 4.470 -0.007 0.000 0.234 167 S C 2.253 176.891 174.600 0.064 0.000 1.064 167 S CA 1.424 59.642 58.200 0.030 0.000 1.088 167 S CB -1.016 62.171 63.200 -0.021 0.000 0.939 167 S HN 0.568 nan 8.310 nan 0.000 0.448 168 c N 1.974 120.567 118.600 -0.011 0.000 2.303 168 c HA -0.261 4.304 4.570 -0.007 0.000 0.273 168 c C 2.541 176.704 174.090 0.121 0.000 1.154 168 c CA 1.946 58.299 56.329 0.039 0.000 1.784 168 c CB -1.258 41.257 42.510 0.009 0.000 1.993 168 c HN 0.555 nan 8.230 nan 0.000 0.430 169 K N 0.449 120.907 120.400 0.096 0.000 2.103 169 K HA -0.075 4.240 4.320 -0.007 0.000 0.207 169 K C 1.838 178.503 176.600 0.108 0.000 1.048 169 K CA 1.424 57.777 56.287 0.111 0.000 0.930 169 K CB -0.444 32.105 32.500 0.083 0.000 0.716 169 K HN 0.587 nan 8.250 nan 0.000 0.444 170 L N 0.498 121.778 121.223 0.095 0.000 1.950 170 L HA -0.220 4.116 4.340 -0.007 0.000 0.210 170 L C 2.430 179.364 176.870 0.106 0.000 1.079 170 L CA 1.776 56.667 54.840 0.085 0.000 0.754 170 L CB -1.018 41.086 42.059 0.075 0.000 0.889 170 L HN 0.332 nan 8.230 nan 0.000 0.433 171 S N -0.872 114.918 115.700 0.150 0.000 2.413 171 S HA -0.201 4.265 4.470 -0.007 0.000 0.237 171 S C 1.373 176.054 174.600 0.135 0.000 1.044 171 S CA 1.224 59.520 58.200 0.159 0.000 1.024 171 S CB -0.696 62.696 63.200 0.319 0.000 0.829 171 S HN 0.443 nan 8.310 nan 0.000 0.475 172 S N 0.861 116.664 115.700 0.171 0.000 2.634 172 S HA 0.464 4.929 4.470 -0.007 0.000 0.261 172 S C 0.645 175.327 174.600 0.137 0.000 1.271 172 S CA -0.091 58.229 58.200 0.200 0.000 0.985 172 S CB 1.076 64.447 63.200 0.285 0.000 0.968 172 S HN 0.801 nan 8.310 nan 0.000 0.568 173 S N 0.843 116.626 115.700 0.139 0.000 2.941 173 S HA 0.497 4.962 4.470 -0.007 0.000 0.251 173 S C -0.755 173.697 174.600 -0.246 0.000 1.029 173 S CA -0.600 57.561 58.200 -0.066 0.000 1.062 173 S CB -0.473 62.640 63.200 -0.145 0.000 0.977 173 S HN 0.444 nan 8.310 nan 0.000 0.552 174 F N 0.469 120.480 119.950 0.102 0.000 2.641 174 F HA 0.493 5.013 4.527 -0.012 0.000 0.308 174 F C -0.386 175.483 175.800 0.115 0.000 1.105 174 F CA -1.387 56.642 58.000 0.047 0.000 0.964 174 F CB 1.359 40.319 39.000 -0.066 0.000 1.294 174 F HN 0.021 nan 8.300 nan 0.000 0.442 175 I N 4.951 125.700 120.570 0.298 0.000 2.705 175 I HA -0.016 4.149 4.170 -0.007 0.000 0.291 175 I C -0.128 176.142 176.117 0.254 0.000 1.146 175 I CA 0.264 61.690 61.300 0.210 0.000 1.383 175 I CB -0.256 37.830 38.000 0.142 0.000 1.454 175 I HN 0.207 nan 8.210 nan 0.000 0.581 176 I N 7.000 127.730 120.570 0.266 0.000 2.357 176 I HA -0.004 4.161 4.170 -0.007 0.000 0.300 176 I C 1.407 177.630 176.117 0.177 0.000 1.159 176 I CA 0.266 61.730 61.300 0.273 0.000 1.339 176 I CB -0.610 37.516 38.000 0.210 0.000 1.458 176 I HN 0.578 nan 8.210 nan 0.000 0.577 177 T N 3.390 118.044 114.554 0.168 0.000 2.652 177 T HA 0.014 4.360 4.350 -0.007 0.000 0.319 177 T C 1.349 176.080 174.700 0.052 0.000 1.029 177 T CA -0.311 61.845 62.100 0.092 0.000 0.990 177 T CB 0.689 69.598 68.868 0.069 0.000 1.098 177 T HN 0.613 nan 8.240 nan 0.000 0.520 178 Q N 0.615 120.410 119.800 -0.007 0.000 2.369 178 Q HA -0.078 4.257 4.340 -0.007 0.000 0.206 178 Q C 1.010 176.950 176.000 -0.099 0.000 0.963 178 Q CA 1.113 56.887 55.803 -0.048 0.000 0.894 178 Q CB -0.492 28.201 28.738 -0.074 0.000 0.965 178 Q HN 0.669 nan 8.270 nan 0.000 0.475 179 N N 0.814 119.432 118.700 -0.137 0.000 2.398 179 N HA 0.134 4.870 4.740 -0.007 0.000 0.188 179 N C 0.515 176.067 175.510 0.070 0.000 1.122 179 N CA 0.467 53.424 53.050 -0.156 0.000 0.866 179 N CB 0.216 38.534 38.487 -0.282 0.000 0.970 179 N HN 0.519 nan 8.380 nan 0.000 0.462 180 M N -0.831 118.828 119.600 0.098 0.000 2.719 180 M HA 0.634 5.110 4.480 -0.007 0.000 0.291 180 M C -1.292 175.125 176.300 0.196 0.000 1.264 180 M CA -1.197 54.183 55.300 0.133 0.000 0.811 180 M CB 2.479 35.166 32.600 0.146 0.000 1.756 180 M HN -0.125 nan 8.290 nan 0.000 0.464 181 F N -1.424 118.544 119.950 0.029 0.000 2.650 181 F HA 0.721 5.244 4.527 -0.007 0.000 0.310 181 F C -1.610 174.213 175.800 0.039 0.000 1.112 181 F CA -1.333 56.674 58.000 0.012 0.000 0.986 181 F CB 0.469 39.466 39.000 -0.005 0.000 1.285 181 F HN 0.762 nan 8.300 nan 0.000 0.440 182 c N 2.838 121.536 118.600 0.164 0.000 2.595 182 c HA 0.910 5.476 4.570 -0.007 0.000 0.384 182 c C 0.430 174.652 174.090 0.221 0.000 1.289 182 c CA 0.721 57.098 56.329 0.080 0.000 2.372 182 c CB 0.314 42.810 42.510 -0.023 0.000 2.593 182 c HN 1.226 nan 8.230 nan 0.000 0.639 183 A N 1.290 124.237 122.820 0.213 0.000 2.573 183 A HA 0.727 5.042 4.320 -0.007 0.000 0.299 183 A C -0.230 177.522 177.584 0.280 0.000 1.060 183 A CA 0.388 52.534 52.037 0.183 0.000 0.736 183 A CB 0.432 19.406 19.000 -0.043 0.000 1.280 183 A HN 2.163 nan 8.150 nan 0.000 0.401 184 G N 0.473 109.396 108.800 0.204 0.000 2.249 184 G HA2 0.428 4.384 3.960 -0.007 0.000 0.089 184 G HA3 0.428 4.384 3.960 -0.007 0.000 0.089 184 G C 1.347 176.389 174.900 0.238 0.000 1.206 184 G CA 1.213 46.449 45.100 0.225 0.000 1.190 184 G HN 2.345 nan 8.290 nan 0.000 0.454 185 T N -0.045 114.499 114.554 -0.015 0.000 2.691 185 T HA -0.397 3.949 4.350 -0.007 0.000 0.236 185 T C 1.360 176.057 174.700 -0.006 0.000 1.238 185 T CA 2.591 64.682 62.100 -0.015 0.000 1.098 185 T CB -1.032 67.837 68.868 0.001 0.000 0.808 185 T HN 0.921 nan 8.240 nan 0.000 0.485 186 K N 1.738 122.146 120.400 0.012 0.000 2.579 186 K HA -0.117 4.198 4.320 -0.007 0.000 0.277 186 K C 0.359 176.968 176.600 0.014 0.000 0.985 186 K CA 0.457 56.755 56.287 0.018 0.000 1.088 186 K CB 0.175 32.693 32.500 0.031 0.000 0.836 186 K HN 0.407 nan 8.250 nan 0.000 0.487 187 Q N 3.866 123.676 119.800 0.016 0.000 3.170 187 Q HA 0.064 4.399 4.340 -0.007 0.000 0.346 187 Q C -0.990 175.027 176.000 0.028 0.000 1.333 187 Q CA 0.605 56.419 55.803 0.019 0.000 0.958 187 Q CB 0.082 28.831 28.738 0.019 0.000 1.600 187 Q HN 0.460 nan 8.270 nan 0.000 0.482 188 E N 0.671 120.889 120.200 0.031 0.000 2.278 188 E HA 0.405 4.750 4.350 -0.007 0.000 0.272 188 E C -1.184 175.444 176.600 0.046 0.000 0.890 188 E CA -0.465 55.958 56.400 0.038 0.000 0.770 188 E CB 1.853 31.576 29.700 0.038 0.000 1.212 188 E HN 0.070 nan 8.360 nan 0.000 0.415 189 D N 0.723 121.151 120.400 0.046 0.000 2.738 189 D HA 0.503 5.139 4.640 -0.007 0.000 0.308 189 D C -1.253 175.073 176.300 0.043 0.000 1.311 189 D CA -0.299 53.733 54.000 0.053 0.000 0.799 189 D CB 1.631 42.447 40.800 0.026 0.000 1.332 189 D HN 0.422 nan 8.370 nan 0.000 0.441 190 A N -0.374 122.464 122.820 0.030 0.000 2.388 190 A HA 0.829 5.145 4.320 -0.007 0.000 0.280 190 A C 0.196 177.774 177.584 -0.009 0.000 1.377 190 A CA 0.239 52.283 52.037 0.012 0.000 0.863 190 A CB 0.425 19.413 19.000 -0.020 0.000 1.416 190 A HN 0.802 nan 8.150 nan 0.000 0.517 191 c N -3.343 115.251 118.600 -0.009 0.000 3.271 191 c HA 0.388 4.953 4.570 -0.007 0.000 0.353 191 c C -0.788 173.315 174.090 0.022 0.000 1.510 191 c CA -0.462 55.868 56.329 0.001 0.000 1.149 191 c CB 0.010 42.524 42.510 0.007 0.000 1.713 191 c HN 1.055 nan 8.230 nan 0.000 0.421 192 Q N 0.391 120.210 119.800 0.031 0.000 2.315 192 Q HA 0.387 4.722 4.340 -0.007 0.000 0.289 192 Q C 1.190 177.233 176.000 0.071 0.000 1.044 192 Q CA 1.915 57.753 55.803 0.059 0.000 0.920 192 Q CB 0.409 29.177 28.738 0.050 0.000 1.214 192 Q HN 1.904 nan 8.270 nan 0.000 0.392 193 G N 3.915 112.778 108.800 0.105 0.000 2.299 193 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.237 193 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.237 193 G C 0.517 175.463 174.900 0.076 0.000 1.027 193 G CA 0.317 45.480 45.100 0.106 0.000 0.619 193 G HN 0.752 nan 8.290 nan 0.000 0.513 194 D N 1.479 121.914 120.400 0.059 0.000 2.348 194 D HA 0.199 4.835 4.640 -0.007 0.000 0.216 194 D C 1.556 177.872 176.300 0.027 0.000 0.970 194 D CA 0.871 54.890 54.000 0.031 0.000 0.889 194 D CB -0.055 40.757 40.800 0.020 0.000 0.912 194 D HN 0.425 nan 8.370 nan 0.000 0.524 195 S N -0.927 114.808 115.700 0.058 0.000 2.559 195 S HA 0.266 4.732 4.470 -0.007 0.000 0.282 195 S C 1.665 176.243 174.600 -0.036 0.000 1.336 195 S CA 0.711 58.947 58.200 0.062 0.000 1.037 195 S CB 0.904 64.227 63.200 0.205 0.000 0.853 195 S HN 0.453 nan 8.310 nan 0.000 0.523 196 G N 1.729 110.486 108.800 -0.071 0.000 2.302 196 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.263 196 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.263 196 G C 0.614 175.505 174.900 -0.015 0.000 0.995 196 G CA 0.419 45.465 45.100 -0.090 0.000 0.622 196 G HN 1.195 nan 8.290 nan 0.000 0.538 197 G N 1.119 109.921 108.800 0.004 0.000 2.785 197 G HA2 0.397 4.353 3.960 -0.007 0.000 0.256 197 G HA3 0.397 4.353 3.960 -0.007 0.000 0.256 197 G C -1.840 173.116 174.900 0.093 0.000 1.248 197 G CA 0.407 45.526 45.100 0.032 0.000 0.914 197 G HN 0.563 nan 8.290 nan 0.000 0.580 198 P HA 0.214 nan 4.420 nan 0.000 0.301 198 P C -1.348 176.070 177.300 0.197 0.000 1.337 198 P CA -0.456 62.745 63.100 0.168 0.000 0.889 198 P CB 1.896 33.717 31.700 0.203 0.000 1.050 199 H N 3.657 122.802 119.070 0.126 0.000 2.595 199 H HA 0.446 4.998 4.556 -0.007 0.000 0.313 199 H C -1.211 174.160 175.328 0.073 0.000 1.023 199 H CA -0.579 55.522 56.048 0.088 0.000 1.218 199 H CB 1.086 30.889 29.762 0.067 0.000 1.403 199 H HN 0.216 nan 8.280 nan 0.000 0.477 200 V N 2.842 122.758 119.914 0.005 0.000 2.735 200 V HA 0.588 4.704 4.120 -0.007 0.000 0.310 200 V C -0.115 176.051 176.094 0.120 0.000 1.061 200 V CA -0.787 61.577 62.300 0.106 0.000 0.913 200 V CB 1.668 33.490 31.823 -0.002 0.000 1.005 200 V HN 0.701 nan 8.190 nan 0.000 0.428 201 T N 4.003 118.673 114.554 0.193 0.000 2.907 201 T HA 0.578 4.924 4.350 -0.007 0.000 0.284 201 T C -0.204 174.557 174.700 0.101 0.000 1.004 201 T CA -0.498 61.697 62.100 0.158 0.000 1.063 201 T CB 1.358 70.338 68.868 0.187 0.000 0.992 201 T HN 0.939 nan 8.240 nan 0.000 0.483 202 R N 1.880 122.363 120.500 -0.028 0.000 2.387 202 R HA 0.524 4.860 4.340 -0.007 0.000 0.314 202 R C -1.845 174.474 176.300 0.032 0.000 0.958 202 R CA -0.650 55.276 56.100 -0.291 0.000 0.846 202 R CB 0.534 30.466 30.300 -0.614 0.000 1.147 202 R HN 0.568 nan 8.270 nan 0.000 0.447 203 F N 5.316 125.232 119.950 -0.057 0.000 2.716 203 F HA 0.306 4.829 4.527 -0.007 0.000 0.354 203 F C -0.659 175.192 175.800 0.086 0.000 1.168 203 F CA -0.869 57.169 58.000 0.062 0.000 1.045 203 F CB 0.697 39.808 39.000 0.185 0.000 1.311 203 F HN 0.783 nan 8.300 nan 0.000 0.477 204 K N 4.645 124.836 120.400 -0.348 0.000 3.167 204 K HA -0.200 4.116 4.320 -0.007 0.000 0.272 204 K C -0.403 176.098 176.600 -0.164 0.000 1.137 204 K CA 0.945 57.030 56.287 -0.336 0.000 0.800 204 K CB -1.200 30.992 32.500 -0.514 0.000 1.253 204 K HN 0.830 nan 8.250 nan 0.000 0.497 205 D N -1.857 118.455 120.400 -0.147 0.000 3.041 205 D HA -0.125 4.510 4.640 -0.007 0.000 0.220 205 D C -0.704 175.571 176.300 -0.041 0.000 1.157 205 D CA 1.840 55.793 54.000 -0.078 0.000 0.876 205 D CB -1.178 39.613 40.800 -0.015 0.000 1.107 205 D HN 0.409 nan 8.370 nan 0.000 0.422 206 T N 0.901 115.375 114.554 -0.134 0.000 2.985 206 T HA 0.336 4.681 4.350 -0.007 0.000 0.315 206 T C -0.295 174.178 174.700 -0.378 0.000 1.001 206 T CA -0.524 61.480 62.100 -0.159 0.000 1.016 206 T CB 0.711 69.491 68.868 -0.146 0.000 0.993 206 T HN -0.080 nan 8.240 nan 0.000 0.454 207 Y N 2.172 122.244 120.300 -0.380 0.000 2.346 207 Y HA 0.547 5.092 4.550 -0.008 0.000 0.330 207 Y C 0.078 175.517 175.900 -0.770 0.000 1.178 207 Y CA -0.640 57.182 58.100 -0.463 0.000 1.331 207 Y CB 0.481 38.589 38.460 -0.587 0.000 1.253 207 Y HN 0.511 nan 8.280 nan 0.000 0.529 208 F N 0.141 120.064 119.950 -0.044 0.000 2.546 208 F HA 0.482 5.004 4.527 -0.008 0.000 0.320 208 F C -0.520 175.252 175.800 -0.048 0.000 1.076 208 F CA -1.366 56.615 58.000 -0.031 0.000 0.928 208 F CB 1.378 40.430 39.000 0.086 0.000 1.189 208 F HN -0.014 nan 8.300 nan 0.000 0.465 209 V N 2.317 122.323 119.914 0.153 0.000 2.352 209 V HA 0.067 4.183 4.120 -0.007 0.000 0.253 209 V C 0.704 176.913 176.094 0.192 0.000 1.083 209 V CA 0.362 62.734 62.300 0.119 0.000 0.993 209 V CB -0.229 31.648 31.823 0.090 0.000 1.111 209 V HN 1.032 nan 8.190 nan 0.000 0.490 210 T N 0.916 115.610 114.554 0.233 0.000 3.031 210 T HA 0.316 4.662 4.350 -0.007 0.000 0.254 210 T C 0.861 175.692 174.700 0.218 0.000 1.060 210 T CA 0.571 62.791 62.100 0.201 0.000 1.135 210 T CB 0.472 69.474 68.868 0.223 0.000 0.896 210 T HN 0.774 nan 8.240 nan 0.000 0.472 211 G N 0.344 109.304 108.800 0.268 0.000 2.720 211 G HA2 0.617 4.572 3.960 -0.007 0.000 0.295 211 G HA3 0.617 4.572 3.960 -0.007 0.000 0.295 211 G C -1.640 173.415 174.900 0.258 0.000 1.437 211 G CA -1.066 44.189 45.100 0.258 0.000 0.886 211 G HN 0.335 nan 8.290 nan 0.000 0.509 212 I N 1.353 122.042 120.570 0.199 0.000 2.321 212 I HA 0.215 4.381 4.170 -0.007 0.000 0.291 212 I C 0.448 176.644 176.117 0.133 0.000 0.998 212 I CA -0.927 60.465 61.300 0.153 0.000 1.227 212 I CB 1.868 39.914 38.000 0.077 0.000 1.368 212 I HN 0.083 nan 8.210 nan 0.000 0.466 213 V N 6.158 126.157 119.914 0.141 0.000 2.509 213 V HA -0.080 4.036 4.120 -0.007 0.000 0.297 213 V C 0.868 176.949 176.094 -0.021 0.000 1.014 213 V CA 0.944 63.241 62.300 -0.005 0.000 1.127 213 V CB 0.820 32.653 31.823 0.016 0.000 0.925 213 V HN 0.982 nan 8.190 nan 0.000 0.480 214 S N 5.547 121.182 115.700 -0.108 0.000 3.414 214 S HA 0.394 4.860 4.470 -0.007 0.000 0.193 214 S C -0.167 174.577 174.600 0.240 0.000 0.825 214 S CA -0.053 58.247 58.200 0.167 0.000 0.837 214 S CB 0.559 63.881 63.200 0.203 0.000 0.940 214 S HN 0.842 nan 8.310 nan 0.000 0.639 215 W N 0.367 121.613 121.300 -0.091 0.000 3.018 215 W HA 0.713 5.374 4.660 0.001 0.000 0.352 215 W C -0.470 175.941 176.519 -0.180 0.000 1.230 215 W CA -0.656 56.602 57.345 -0.145 0.000 1.162 215 W CB 0.440 29.771 29.460 -0.214 0.000 1.483 215 W HN 0.631 nan 8.180 nan 0.000 0.584 216 G N 0.142 108.986 108.800 0.074 0.000 2.576 216 G HA2 0.423 4.378 3.960 -0.007 0.000 0.290 216 G HA3 0.423 4.378 3.960 -0.007 0.000 0.290 216 G C -2.106 172.888 174.900 0.158 0.000 1.442 216 G CA -0.940 44.139 45.100 -0.034 0.000 0.792 216 G HN 0.408 nan 8.290 nan 0.000 0.491 217 E N 0.513 120.794 120.200 0.135 0.000 2.028 217 E HA 0.493 4.838 4.350 -0.007 0.000 0.266 217 E C 0.640 177.277 176.600 0.061 0.000 0.962 217 E CA 0.432 56.916 56.400 0.140 0.000 0.784 217 E CB 1.128 30.931 29.700 0.170 0.000 1.114 217 E HN 1.425 nan 8.360 nan 0.000 0.414 221 A N 2.430 125.249 122.820 -0.002 0.000 2.847 221 A HA -0.227 4.089 4.320 -0.007 0.000 0.263 221 A C 1.107 178.676 177.584 -0.025 0.000 1.391 221 A CA 1.955 53.988 52.037 -0.006 0.000 0.866 221 A CB -1.385 17.625 19.000 0.016 0.000 1.057 221 A HN 0.915 nan 8.150 nan 0.000 0.673 222 R N -0.822 119.656 120.500 -0.038 0.000 0.606 222 R HA 0.365 4.701 4.340 -0.007 0.000 0.045 222 R C 1.926 178.172 176.300 -0.090 0.000 0.455 222 R CA 0.243 56.315 56.100 -0.047 0.000 2.173 222 R CB -0.619 29.660 30.300 -0.036 0.000 0.492 222 R HN 1.442 nan 8.270 nan 0.000 0.806 223 G N 1.216 109.903 108.800 -0.188 0.000 2.424 223 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.323 223 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.323 223 G C -0.073 174.652 174.900 -0.290 0.000 0.949 223 G CA 1.185 46.167 45.100 -0.196 0.000 0.769 223 G HN 0.153 nan 8.290 nan 0.000 0.512 224 K N -1.385 118.749 120.400 -0.443 0.000 2.477 224 K HA 0.650 4.966 4.320 -0.007 0.000 0.255 224 K C -0.944 175.282 176.600 -0.624 0.000 0.952 224 K CA -0.741 55.310 56.287 -0.393 0.000 0.826 224 K CB 1.748 34.160 32.500 -0.147 0.000 1.331 224 K HN 0.098 nan 8.250 nan 0.000 0.437 225 Y N -1.343 118.945 120.300 -0.020 0.000 2.662 225 Y HA 0.525 5.070 4.550 -0.008 0.000 0.335 225 Y C 0.974 176.807 175.900 -0.112 0.000 1.066 225 Y CA -1.142 56.941 58.100 -0.029 0.000 1.116 225 Y CB 1.375 39.835 38.460 -0.000 0.000 1.308 225 Y HN 0.650 nan 8.280 nan 0.000 0.502 226 G N 1.722 110.597 108.800 0.126 0.000 2.333 226 G HA2 0.471 4.427 3.960 -0.007 0.000 0.290 226 G HA3 0.471 4.427 3.960 -0.007 0.000 0.290 226 G C -0.836 173.870 174.900 -0.323 0.000 1.150 226 G CA -0.359 44.654 45.100 -0.144 0.000 0.895 226 G HN 0.310 nan 8.290 nan 0.000 0.444 227 I N 3.152 123.275 120.570 -0.745 0.000 2.301 227 I HA 0.284 4.450 4.170 -0.007 0.000 0.292 227 I C -0.562 175.023 176.117 -0.886 0.000 1.046 227 I CA -1.270 59.500 61.300 -0.883 0.000 1.282 227 I CB -0.167 36.752 38.000 -1.802 0.000 1.409 227 I HN 0.314 nan 8.210 nan 0.000 0.484 228 Y N 3.319 123.161 120.300 -0.764 0.000 2.528 228 Y HA 0.441 4.987 4.550 -0.006 0.000 0.335 228 Y C 1.015 176.606 175.900 -0.515 0.000 1.093 228 Y CA -1.129 56.559 58.100 -0.687 0.000 1.134 228 Y CB 0.967 38.827 38.460 -0.999 0.000 1.253 228 Y HN 0.373 nan 8.280 nan 0.000 0.478 229 T N 1.998 116.522 114.554 -0.050 0.000 2.832 229 T HA 0.123 4.469 4.350 -0.007 0.000 0.296 229 T C -0.088 174.750 174.700 0.230 0.000 0.968 229 T CA -0.750 61.407 62.100 0.095 0.000 1.107 229 T CB 0.178 69.100 68.868 0.090 0.000 0.916 229 T HN 0.373 nan 8.240 nan 0.000 0.517 230 K N 3.534 124.125 120.400 0.318 0.000 2.336 230 K HA 0.149 4.465 4.320 -0.007 0.000 0.290 230 K C 0.941 177.718 176.600 0.296 0.000 1.067 230 K CA -0.290 56.205 56.287 0.347 0.000 0.962 230 K CB 0.118 32.724 32.500 0.177 0.000 1.008 230 K HN 0.369 nan 8.250 nan 0.000 0.467 231 V N 3.220 123.297 119.914 0.271 0.000 2.379 231 V HA -0.241 3.875 4.120 -0.007 0.000 0.245 231 V C 2.337 178.547 176.094 0.195 0.000 1.044 231 V CA 2.223 64.684 62.300 0.269 0.000 1.036 231 V CB -0.660 31.296 31.823 0.222 0.000 0.664 231 V HN 1.008 nan 8.190 nan 0.000 0.453 232 T N -0.206 114.400 114.554 0.086 0.000 2.778 232 T HA -0.197 4.148 4.350 -0.007 0.000 0.269 232 T C 1.605 176.292 174.700 -0.020 0.000 1.050 232 T CA 1.514 63.627 62.100 0.022 0.000 1.137 232 T CB -0.524 68.312 68.868 -0.054 0.000 0.860 232 T HN 0.493 nan 8.240 nan 0.000 0.468 233 A N -0.709 122.043 122.820 -0.113 0.000 2.291 233 A HA 0.531 4.846 4.320 -0.007 0.000 0.220 233 A C 0.996 178.198 177.584 -0.636 0.000 1.262 233 A CA -0.074 51.743 52.037 -0.366 0.000 0.867 233 A CB -0.755 17.935 19.000 -0.518 0.000 0.888 233 A HN 0.546 nan 8.150 nan 0.000 0.487 234 F N -3.090 116.919 119.950 0.099 0.000 2.975 234 F HA 0.191 4.713 4.527 -0.008 0.000 0.366 234 F C 1.198 177.166 175.800 0.280 0.000 1.071 234 F CA -0.643 57.470 58.000 0.189 0.000 1.102 234 F CB -0.042 39.041 39.000 0.139 0.000 1.176 234 F HN 0.034 nan 8.300 nan 0.000 0.545 235 L N 1.167 122.580 121.223 0.318 0.000 1.987 235 L HA -0.321 4.015 4.340 -0.007 0.000 0.230 235 L C 2.281 179.291 176.870 0.234 0.000 1.089 235 L CA 1.992 56.977 54.840 0.241 0.000 0.802 235 L CB -1.198 40.949 42.059 0.145 0.000 0.905 235 L HN 0.075 nan 8.230 nan 0.000 0.441 236 K N -2.106 118.412 120.400 0.197 0.000 2.144 236 K HA -0.289 4.027 4.320 -0.007 0.000 0.209 236 K C 2.025 178.751 176.600 0.210 0.000 1.047 236 K CA 2.098 58.484 56.287 0.164 0.000 0.927 236 K CB -0.521 32.068 32.500 0.147 0.000 0.716 236 K HN 0.445 nan 8.250 nan 0.000 0.454 237 W N 1.432 122.816 121.300 0.141 0.000 2.409 237 W HA -0.046 4.610 4.660 -0.007 0.000 0.299 237 W C 1.564 178.131 176.519 0.080 0.000 1.203 237 W CA 0.994 58.422 57.345 0.139 0.000 1.298 237 W CB -0.077 29.550 29.460 0.278 0.000 1.127 237 W HN -0.106 nan 8.180 nan 0.000 0.528 238 I N 0.814 121.576 120.570 0.320 0.000 2.423 238 I HA -0.304 3.862 4.170 -0.007 0.000 0.254 238 I C 1.590 177.627 176.117 -0.134 0.000 1.151 238 I CA 1.727 63.080 61.300 0.088 0.000 1.421 238 I CB -0.582 37.549 38.000 0.219 0.000 1.079 238 I HN -0.021 nan 8.210 nan 0.000 0.431 239 D N 0.590 120.943 120.400 -0.077 0.000 2.084 239 D HA -0.143 4.493 4.640 -0.007 0.000 0.199 239 D C 2.217 178.393 176.300 -0.207 0.000 0.981 239 D CA 0.865 54.791 54.000 -0.123 0.000 0.841 239 D CB -0.235 40.538 40.800 -0.045 0.000 0.997 239 D HN 0.049 nan 8.370 nan 0.000 0.454 240 R N 0.357 120.742 120.500 -0.191 0.000 2.371 240 R HA -0.089 4.246 4.340 -0.007 0.000 0.226 240 R C 1.676 177.762 176.300 -0.356 0.000 1.132 240 R CA 0.846 56.812 56.100 -0.223 0.000 1.027 240 R CB -0.065 30.131 30.300 -0.173 0.000 0.848 240 R HN 0.036 nan 8.270 nan 0.000 0.479 241 S N -0.713 114.690 115.700 -0.495 0.000 2.441 241 S HA 0.091 4.556 4.470 -0.007 0.000 0.224 241 S C 1.741 176.079 174.600 -0.437 0.000 1.043 241 S CA 0.114 57.978 58.200 -0.561 0.000 0.948 241 S CB 0.166 62.851 63.200 -0.858 0.000 0.810 241 S HN 0.282 nan 8.310 nan 0.000 0.504 242 M N 0.679 119.942 119.600 -0.563 0.000 2.236 242 M HA 0.105 4.580 4.480 -0.007 0.000 0.266 242 M C 1.497 177.508 176.300 -0.482 0.000 1.070 242 M CA 0.908 55.620 55.300 -0.981 0.000 1.137 242 M CB -0.175 31.905 32.600 -0.867 0.000 1.378 242 M HN 0.004 nan 8.290 nan 0.000 0.426 243 K N 0.783 121.013 120.400 -0.283 0.000 2.589 243 K HA 0.069 4.385 4.320 -0.007 0.000 0.192 243 K C -0.282 176.247 176.600 -0.118 0.000 1.029 243 K CA 0.435 56.631 56.287 -0.152 0.000 1.031 243 K CB -0.663 31.766 32.500 -0.118 0.000 0.821 243 K HN 0.342 nan 8.250 nan 0.000 0.502 244 T N 1.234 115.701 114.554 -0.143 0.000 0.593 244 T HA -0.202 4.144 4.350 -0.007 0.000 0.768 244 T C -0.164 174.476 174.700 -0.100 0.000 0.991 244 T CA 0.946 62.999 62.100 -0.078 0.000 4.047 244 T CB -0.321 68.544 68.868 -0.003 0.000 2.286 244 T HN 0.592 nan 8.240 nan 0.000 0.395 245 R N 0.000 120.422 120.500 -0.129 0.000 2.786 245 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 245 R CA 0.000 56.032 56.100 -0.114 0.000 0.921 245 R CB 0.000 30.227 30.300 -0.121 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535