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 3bwb_1_B DATA FIRST_RESID 16 DATA SEQUENCE SGGWFREEND QWPGQAXSLR VEKVLYDAPT KFQHLTIFES DPKGPWGTVX DATA SEQUENCE ALDGCIQVTD YDEFVYHEVL GHTSLCSHPK PERVLIIGGG DGGVLREVLR DATA SEQUENCE HGTVEHCDLV DIDGEVXEQS KQHFPQISRS LADPRATVRV GDGLAFVRQT DATA SEQUENCE PDNTYDVVII DTTDPAGXXX XLFGEAFYKD VLRILKPDGI CCNQGESIWL DATA SEQUENCE DLELIEKXSR FIRETGFASV QYALXHVPTY PCGSIGTLVC SKKAGVDVTK DATA SEQUENCE PLRPVEDXPF AKDLKYYDSE XHKASFALPR FARHINN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.627 174.600 0.044 0.000 1.055 16 S CA 0.000 58.213 58.200 0.022 0.000 1.107 16 S CB 0.000 63.205 63.200 0.008 0.000 0.593 17 G N 1.052 109.902 108.800 0.084 0.000 3.401 17 G HA2 0.461 4.443 3.960 0.036 0.000 0.251 17 G HA3 0.461 4.443 3.960 0.036 0.000 0.251 17 G C 1.094 176.094 174.900 0.167 0.000 0.960 17 G CA 0.407 45.571 45.100 0.106 0.000 1.900 17 G HN 1.689 nan 8.290 nan 0.000 0.645 18 G N -0.802 108.034 108.800 0.060 0.000 2.147 18 G HA2 -0.246 3.735 3.960 0.036 0.000 0.244 18 G HA3 -0.246 3.735 3.960 0.036 0.000 0.244 18 G C -0.181 174.568 174.900 -0.252 0.000 1.005 18 G CA -0.099 44.950 45.100 -0.085 0.000 0.713 18 G HN 0.514 nan 8.290 nan 0.000 0.515 19 W N -0.880 120.383 121.300 -0.063 0.000 3.042 19 W HA 0.633 5.313 4.660 0.033 0.000 0.337 19 W C -0.159 176.308 176.519 -0.086 0.000 1.086 19 W CA -1.551 55.759 57.345 -0.059 0.000 1.236 19 W CB 0.860 30.292 29.460 -0.046 0.000 1.381 19 W HN 0.210 nan 8.180 nan 0.000 0.472 20 F N 4.551 124.457 119.950 -0.073 0.000 2.412 20 F HA 0.598 5.139 4.527 0.024 0.000 0.348 20 F C 0.167 175.985 175.800 0.030 0.000 1.102 20 F CA -0.605 57.315 58.000 -0.135 0.000 1.196 20 F CB 0.645 39.420 39.000 -0.374 0.000 1.144 20 F HN 0.322 nan 8.300 nan 0.000 0.541 21 R N 5.527 125.501 120.500 -0.876 0.000 2.439 21 R HA 0.242 4.604 4.340 0.036 0.000 0.310 21 R C -0.938 174.781 176.300 -0.968 0.000 0.955 21 R CA -0.662 55.042 56.100 -0.660 0.000 0.853 21 R CB 1.144 31.243 30.300 -0.334 0.000 1.171 21 R HN 0.867 nan 8.270 nan 0.000 0.449 22 E N 2.654 122.502 120.200 -0.587 0.000 2.354 22 E HA 0.014 4.386 4.350 0.036 0.000 0.269 22 E C -0.680 175.800 176.600 -0.201 0.000 1.036 22 E CA -0.223 55.994 56.400 -0.306 0.000 0.876 22 E CB 0.870 30.549 29.700 -0.034 0.000 1.009 22 E HN 0.499 nan 8.360 nan 0.000 0.416 23 E N 2.277 122.405 120.200 -0.121 0.000 2.415 23 E HA -0.053 4.319 4.350 0.036 0.000 0.262 23 E C 0.380 176.944 176.600 -0.060 0.000 1.038 23 E CA -0.276 56.073 56.400 -0.085 0.000 0.921 23 E CB 0.660 30.335 29.700 -0.042 0.000 0.950 23 E HN 0.487 nan 8.360 nan 0.000 0.438 24 N N 2.282 120.954 118.700 -0.046 0.000 2.083 24 N HA -0.127 4.635 4.740 0.036 0.000 0.190 24 N C 0.733 176.255 175.510 0.019 0.000 1.047 24 N CA 1.022 54.065 53.050 -0.011 0.000 0.845 24 N CB -0.399 38.081 38.487 -0.011 0.000 1.025 24 N HN 0.624 nan 8.380 nan 0.000 0.428 25 D N -0.330 120.074 120.400 0.007 0.000 4.259 25 D HA -0.264 4.398 4.640 0.036 0.000 0.150 25 D C -0.534 175.795 176.300 0.049 0.000 0.731 25 D CA 2.426 56.438 54.000 0.021 0.000 1.138 25 D CB -1.250 39.566 40.800 0.027 0.000 0.540 25 D HN 0.474 nan 8.370 nan 0.000 0.507 26 Q N 0.694 120.559 119.800 0.107 0.000 2.332 26 Q HA 0.351 4.713 4.340 0.036 0.000 0.263 26 Q C -0.408 175.800 176.000 0.348 0.000 0.979 26 Q CA 0.089 56.010 55.803 0.197 0.000 0.885 26 Q CB 0.572 29.495 28.738 0.309 0.000 1.218 26 Q HN 0.498 nan 8.270 nan 0.000 0.405 27 W N 2.254 123.554 121.300 0.000 0.000 3.267 27 W HA -0.118 4.558 4.660 0.026 0.000 0.444 27 W C -2.480 174.029 176.519 -0.018 0.000 1.823 27 W CA -0.331 57.012 57.345 -0.002 0.000 0.498 27 W CB -0.860 28.607 29.460 0.011 0.000 2.865 27 W HN 0.708 nan 8.180 nan 0.000 0.495 28 P HA 0.546 nan 4.420 nan 0.000 0.284 28 P C 0.742 178.063 177.300 0.035 0.000 1.258 28 P CA 1.120 64.236 63.100 0.026 0.000 0.824 28 P CB 1.770 33.453 31.700 -0.029 0.000 1.038 29 G N 1.054 109.862 108.800 0.013 0.000 2.316 29 G HA2 -0.142 3.840 3.960 0.036 0.000 0.203 29 G HA3 -0.142 3.840 3.960 0.036 0.000 0.203 29 G C -0.041 174.858 174.900 -0.001 0.000 0.999 29 G CA 0.007 45.110 45.100 0.005 0.000 0.649 29 G HN 0.840 nan 8.290 nan 0.000 0.489 30 Q N 0.368 120.175 119.800 0.012 0.000 2.245 30 Q HA 0.844 5.206 4.340 0.036 0.000 0.256 30 Q C -0.295 175.684 176.000 -0.034 0.000 0.942 30 Q CA -0.170 55.627 55.803 -0.009 0.000 0.896 30 Q CB 2.343 31.084 28.738 0.004 0.000 1.272 30 Q HN 1.407 nan 8.270 nan 0.000 0.442 34 L N 1.854 123.346 121.223 0.448 0.000 2.386 34 L HA 0.601 4.963 4.340 0.036 0.000 0.271 34 L C 0.088 177.002 176.870 0.074 0.000 0.993 34 L CA -0.819 54.207 54.840 0.311 0.000 0.819 34 L CB 2.017 44.246 42.059 0.284 0.000 1.294 34 L HN 0.677 nan 8.230 nan 0.000 0.414 35 R N 1.984 122.248 120.500 -0.394 0.000 2.401 35 R HA 0.379 4.740 4.340 0.036 0.000 0.299 35 R C -1.137 174.969 176.300 -0.323 0.000 1.064 35 R CA -0.341 55.235 56.100 -0.873 0.000 1.000 35 R CB 0.844 30.484 30.300 -1.100 0.000 0.973 35 R HN 0.410 nan 8.270 nan 0.000 0.438 36 V N 4.981 124.694 119.914 -0.335 0.000 2.432 36 V HA 0.087 4.229 4.120 0.036 0.000 0.275 36 V C 0.904 176.937 176.094 -0.101 0.000 1.043 36 V CA -0.245 61.956 62.300 -0.165 0.000 0.925 36 V CB 1.238 32.873 31.823 -0.313 0.000 0.985 36 V HN 0.938 nan 8.190 nan 0.000 0.466 37 E N 4.441 124.646 120.200 0.007 0.000 2.079 37 E HA 0.106 4.478 4.350 0.036 0.000 0.191 37 E C 0.691 177.293 176.600 0.003 0.000 0.961 37 E CA 0.957 57.351 56.400 -0.010 0.000 0.823 37 E CB 0.326 30.031 29.700 0.009 0.000 0.789 37 E HN 0.601 nan 8.360 nan 0.000 0.459 38 K N -0.021 120.403 120.400 0.041 0.000 2.535 38 K HA 0.391 4.733 4.320 0.036 0.000 0.250 38 K C -1.683 174.955 176.600 0.064 0.000 0.948 38 K CA -0.731 55.574 56.287 0.030 0.000 0.796 38 K CB 2.057 34.565 32.500 0.014 0.000 1.216 38 K HN -0.048 nan 8.250 nan 0.000 0.432 39 V N 6.547 126.486 119.914 0.043 0.000 2.488 39 V HA 0.131 4.272 4.120 0.036 0.000 0.277 39 V C 1.067 177.175 176.094 0.022 0.000 1.046 39 V CA -0.167 62.170 62.300 0.062 0.000 0.986 39 V CB 1.004 32.842 31.823 0.026 0.000 0.989 39 V HN 0.802 nan 8.190 nan 0.000 0.475 40 L N 4.391 125.607 121.223 -0.011 0.000 2.408 40 L HA 0.335 4.696 4.340 0.036 0.000 0.215 40 L C 0.128 177.032 176.870 0.057 0.000 1.081 40 L CA 0.595 55.376 54.840 -0.099 0.000 0.840 40 L CB 0.148 41.886 42.059 -0.535 0.000 1.002 40 L HN 0.644 nan 8.230 nan 0.000 0.468 41 Y N -0.093 120.170 120.300 -0.061 0.000 2.424 41 Y HA 0.387 4.958 4.550 0.034 0.000 0.323 41 Y C -2.036 173.862 175.900 -0.003 0.000 1.174 41 Y CA -1.350 56.745 58.100 -0.009 0.000 1.060 41 Y CB 1.698 40.166 38.460 0.014 0.000 1.314 41 Y HN -0.119 nan 8.280 nan 0.000 0.439 42 D N 4.519 124.703 120.400 -0.360 0.000 2.354 42 D HA 0.708 5.370 4.640 0.036 0.000 0.230 42 D C -1.692 174.383 176.300 -0.374 0.000 1.361 42 D CA 0.408 54.285 54.000 -0.205 0.000 0.992 42 D CB 1.027 41.814 40.800 -0.022 0.000 1.409 42 D HN 0.913 nan 8.370 nan 0.000 0.573 43 A N 3.251 125.817 122.820 -0.423 0.000 2.581 43 A HA 0.647 4.989 4.320 0.036 0.000 0.294 43 A C -2.992 174.495 177.584 -0.162 0.000 1.035 43 A CA -1.137 50.735 52.037 -0.274 0.000 0.684 43 A CB 0.886 19.679 19.000 -0.344 0.000 1.282 43 A HN 0.283 nan 8.150 nan 0.000 0.417 44 P HA 0.382 nan 4.420 nan 0.000 0.270 44 P C 0.210 177.578 177.300 0.113 0.000 1.227 44 P CA 0.278 63.445 63.100 0.112 0.000 0.788 44 P CB 0.764 32.551 31.700 0.145 0.000 0.926 45 T N -0.916 113.705 114.554 0.111 0.000 2.678 45 T HA 0.239 4.611 4.350 0.036 0.000 0.260 45 T C 1.237 175.945 174.700 0.014 0.000 0.932 45 T CA -0.628 61.527 62.100 0.091 0.000 1.043 45 T CB 0.493 69.427 68.868 0.111 0.000 1.413 45 T HN 0.252 nan 8.240 nan 0.000 0.568 46 K N -0.899 119.472 120.400 -0.047 0.000 2.147 46 K HA 0.008 4.350 4.320 0.036 0.000 0.205 46 K C 0.942 177.238 176.600 -0.506 0.000 1.049 46 K CA 1.768 57.871 56.287 -0.307 0.000 0.936 46 K CB -0.108 32.151 32.500 -0.401 0.000 0.722 46 K HN 0.534 nan 8.250 nan 0.000 0.446 47 F N -0.706 119.264 119.950 0.034 0.000 2.834 47 F HA 0.193 4.740 4.527 0.034 0.000 0.332 47 F C -0.171 175.655 175.800 0.043 0.000 1.056 47 F CA -0.520 57.497 58.000 0.029 0.000 1.178 47 F CB 0.839 39.849 39.000 0.016 0.000 1.037 47 F HN -0.042 nan 8.300 nan 0.000 0.580 48 Q N -1.675 118.252 119.800 0.210 0.000 2.804 48 Q HA 0.248 4.609 4.340 0.036 0.000 0.302 48 Q C -1.599 174.516 176.000 0.192 0.000 0.885 48 Q CA -1.013 54.900 55.803 0.183 0.000 0.759 48 Q CB 1.534 30.370 28.738 0.164 0.000 1.465 48 Q HN 0.093 nan 8.270 nan 0.000 0.432 49 H N 0.799 119.935 119.070 0.110 0.000 2.782 49 H HA 0.442 5.012 4.556 0.024 0.000 0.285 49 H C -1.267 174.154 175.328 0.155 0.000 1.093 49 H CA -0.376 55.748 56.048 0.128 0.000 1.410 49 H CB 0.527 30.355 29.762 0.109 0.000 1.439 49 H HN 0.464 nan 8.280 nan 0.000 0.469 50 L N 5.017 126.207 121.223 -0.056 0.000 2.307 50 L HA 0.454 4.816 4.340 0.036 0.000 0.282 50 L C -0.682 176.228 176.870 0.066 0.000 1.051 50 L CA 0.013 54.876 54.840 0.039 0.000 0.804 50 L CB 1.491 43.567 42.059 0.029 0.000 1.197 50 L HN 0.714 nan 8.230 nan 0.000 0.431 51 T N 6.651 121.279 114.554 0.123 0.000 3.066 51 T HA 0.543 4.915 4.350 0.036 0.000 0.318 51 T C -0.409 174.399 174.700 0.179 0.000 0.979 51 T CA -0.199 62.012 62.100 0.186 0.000 1.025 51 T CB 0.348 69.349 68.868 0.223 0.000 1.002 51 T HN 0.418 nan 8.240 nan 0.000 0.453 52 I N 4.625 125.321 120.570 0.211 0.000 2.441 52 I HA 0.767 4.959 4.170 0.036 0.000 0.295 52 I C -0.667 175.517 176.117 0.112 0.000 0.994 52 I CA -1.188 60.156 61.300 0.072 0.000 1.144 52 I CB 1.536 39.523 38.000 -0.023 0.000 1.314 52 I HN 0.650 nan 8.210 nan 0.000 0.445 53 F N 2.539 122.417 119.950 -0.121 0.000 2.668 53 F HA 0.633 5.178 4.527 0.030 0.000 0.309 53 F C -0.867 174.864 175.800 -0.114 0.000 1.117 53 F CA -1.176 56.749 58.000 -0.124 0.000 0.951 53 F CB 1.197 40.142 39.000 -0.092 0.000 1.323 53 F HN 0.232 nan 8.300 nan 0.000 0.451 54 E N 1.805 122.033 120.200 0.047 0.000 2.229 54 E HA 0.436 4.808 4.350 0.036 0.000 0.283 54 E C -0.325 176.371 176.600 0.159 0.000 1.030 54 E CA -0.227 56.167 56.400 -0.009 0.000 0.836 54 E CB 1.296 30.990 29.700 -0.009 0.000 1.068 54 E HN 0.805 nan 8.360 nan 0.000 0.401 55 S N 2.942 118.694 115.700 0.086 0.000 2.686 55 S HA 0.221 4.713 4.470 0.036 0.000 0.270 55 S C 0.162 174.823 174.600 0.101 0.000 1.194 55 S CA -0.940 57.375 58.200 0.192 0.000 0.990 55 S CB 0.565 63.888 63.200 0.204 0.000 1.029 55 S HN 0.545 nan 8.310 nan 0.000 0.560 56 D N 1.577 122.022 120.400 0.075 0.000 2.451 56 D HA 0.134 4.796 4.640 0.036 0.000 0.254 56 D C -1.462 174.848 176.300 0.016 0.000 1.204 56 D CA -1.427 52.579 54.000 0.010 0.000 0.896 56 D CB 0.899 41.687 40.800 -0.020 0.000 1.136 56 D HN 0.197 nan 8.370 nan 0.000 0.499 57 P HA -0.162 nan 4.420 nan 0.000 0.217 57 P C 1.165 178.450 177.300 -0.025 0.000 1.148 57 P CA 1.089 64.183 63.100 -0.010 0.000 0.828 57 P CB 0.312 32.006 31.700 -0.010 0.000 0.783 58 K N -0.533 119.852 120.400 -0.024 0.000 2.211 58 K HA 0.027 4.369 4.320 0.036 0.000 0.203 58 K C 1.464 178.029 176.600 -0.058 0.000 1.050 58 K CA 0.750 57.017 56.287 -0.032 0.000 0.945 58 K CB -1.009 31.480 32.500 -0.018 0.000 0.732 58 K HN 0.190 nan 8.250 nan 0.000 0.451 59 G N 1.961 110.730 108.800 -0.051 0.000 2.537 59 G HA2 0.212 4.193 3.960 0.036 0.000 0.273 59 G HA3 0.212 4.193 3.960 0.036 0.000 0.273 59 G C -1.906 172.853 174.900 -0.235 0.000 1.189 59 G CA -0.929 44.099 45.100 -0.120 0.000 0.881 59 G HN -0.034 nan 8.290 nan 0.000 0.535 60 P HA 0.097 nan 4.420 nan 0.000 0.267 60 P C 0.659 177.637 177.300 -0.537 0.000 1.289 60 P CA 0.050 62.771 63.100 -0.632 0.000 0.866 60 P CB 0.242 31.290 31.700 -1.087 0.000 1.309 61 W N 1.418 122.615 121.300 -0.172 0.000 2.402 61 W HA 0.125 4.811 4.660 0.044 0.000 0.286 61 W C 1.693 178.226 176.519 0.024 0.000 1.221 61 W CA 1.339 58.663 57.345 -0.034 0.000 1.257 61 W CB -0.874 28.569 29.460 -0.028 0.000 1.120 61 W HN 0.116 nan 8.180 nan 0.000 0.551 62 G N 0.157 109.062 108.800 0.175 0.000 2.528 62 G HA2 -0.312 3.670 3.960 0.036 0.000 0.262 62 G HA3 -0.312 3.670 3.960 0.036 0.000 0.262 62 G C -0.056 174.866 174.900 0.035 0.000 1.200 62 G CA 0.147 45.305 45.100 0.097 0.000 0.951 62 G HN 0.009 nan 8.290 nan 0.000 0.566 63 T N 1.061 115.608 114.554 -0.011 0.000 2.870 63 T HA 0.511 4.882 4.350 0.036 0.000 0.300 63 T C 0.579 175.262 174.700 -0.028 0.000 0.989 63 T CA 0.206 62.215 62.100 -0.151 0.000 1.139 63 T CB 1.507 70.136 68.868 -0.397 0.000 0.920 63 T HN 0.878 nan 8.240 nan 0.000 0.537 67 L N 2.126 123.391 121.223 0.069 0.000 2.305 67 L HA 0.494 4.856 4.340 0.036 0.000 0.284 67 L C -0.328 176.628 176.870 0.142 0.000 1.013 67 L CA -0.526 54.372 54.840 0.097 0.000 0.819 67 L CB 1.445 43.530 42.059 0.043 0.000 1.227 67 L HN 0.856 nan 8.230 nan 0.000 0.417 68 D N 3.265 123.789 120.400 0.208 0.000 2.723 68 D HA -0.176 4.485 4.640 0.036 0.000 0.236 68 D C 1.079 177.475 176.300 0.160 0.000 1.138 68 D CA 1.600 55.711 54.000 0.184 0.000 0.676 68 D CB -0.784 40.087 40.800 0.118 0.000 1.069 68 D HN 1.068 nan 8.370 nan 0.000 0.430 69 G N -1.362 107.591 108.800 0.256 0.000 2.198 69 G HA2 -0.312 3.669 3.960 0.036 0.000 0.260 69 G HA3 -0.312 3.669 3.960 0.036 0.000 0.260 69 G C 0.309 175.367 174.900 0.264 0.000 1.025 69 G CA 0.277 45.539 45.100 0.271 0.000 0.769 69 G HN 0.675 nan 8.290 nan 0.000 0.507 70 C N 0.337 119.775 119.300 0.230 0.000 2.432 70 C HA 0.521 5.002 4.460 0.036 0.000 0.334 70 C C 0.840 175.877 174.990 0.079 0.000 1.155 70 C CA -1.146 57.948 59.018 0.127 0.000 1.335 70 C CB 0.670 28.430 27.740 0.034 0.000 1.964 70 C HN 0.478 nan 8.230 nan 0.000 0.444 71 I N 4.091 124.695 120.570 0.057 0.000 2.662 71 I HA -0.044 4.148 4.170 0.036 0.000 0.285 71 I C 1.262 177.317 176.117 -0.104 0.000 1.161 71 I CA 0.731 61.995 61.300 -0.061 0.000 1.415 71 I CB 0.677 38.622 38.000 -0.090 0.000 1.385 71 I HN 0.704 nan 8.210 nan 0.000 0.552 72 Q N 5.031 124.746 119.800 -0.143 0.000 2.387 72 Q HA 0.265 4.626 4.340 0.036 0.000 0.208 72 Q C -0.138 175.706 176.000 -0.260 0.000 0.935 72 Q CA 0.850 56.538 55.803 -0.192 0.000 0.891 72 Q CB 0.804 29.442 28.738 -0.166 0.000 1.007 72 Q HN 0.488 nan 8.270 nan 0.000 0.548 73 V N 1.471 121.217 119.914 -0.279 0.000 2.638 73 V HA 0.500 4.641 4.120 0.036 0.000 0.306 73 V C -0.425 175.519 176.094 -0.250 0.000 1.052 73 V CA -0.571 61.525 62.300 -0.340 0.000 0.885 73 V CB 1.964 33.441 31.823 -0.576 0.000 0.999 73 V HN 0.348 nan 8.190 nan 0.000 0.424 74 T N -1.109 113.382 114.554 -0.105 0.000 2.909 74 T HA 0.378 4.750 4.350 0.036 0.000 0.299 74 T C 0.250 175.076 174.700 0.209 0.000 1.073 74 T CA -0.661 61.495 62.100 0.094 0.000 0.999 74 T CB 1.970 70.933 68.868 0.157 0.000 1.098 74 T HN 0.435 nan 8.240 nan 0.000 0.477 75 D N 0.289 120.888 120.400 0.331 0.000 2.221 75 D HA -0.086 4.575 4.640 0.036 0.000 0.204 75 D C 1.131 177.621 176.300 0.317 0.000 0.982 75 D CA 1.410 55.604 54.000 0.322 0.000 0.857 75 D CB -0.145 40.820 40.800 0.275 0.000 0.934 75 D HN 0.657 nan 8.370 nan 0.000 0.475 76 Y N 1.596 122.019 120.300 0.204 0.000 2.176 76 Y HA -0.119 4.452 4.550 0.034 0.000 0.291 76 Y C 1.568 177.530 175.900 0.104 0.000 1.122 76 Y CA 1.604 59.807 58.100 0.172 0.000 1.128 76 Y CB 0.121 38.645 38.460 0.107 0.000 1.005 76 Y HN -0.051 nan 8.280 nan 0.000 0.509 77 D N -0.788 119.594 120.400 -0.031 0.000 2.398 77 D HA -0.075 4.587 4.640 0.036 0.000 0.210 77 D C 1.629 177.577 176.300 -0.587 0.000 1.094 77 D CA 0.461 54.178 54.000 -0.471 0.000 0.839 77 D CB -0.588 40.163 40.800 -0.082 0.000 0.963 77 D HN 0.537 nan 8.370 nan 0.000 0.506 78 E N 1.760 121.786 120.200 -0.290 0.000 2.147 78 E HA -0.253 4.119 4.350 0.036 0.000 0.199 78 E C 1.611 178.041 176.600 -0.283 0.000 1.005 78 E CA 1.180 57.428 56.400 -0.253 0.000 0.810 78 E CB -0.625 29.064 29.700 -0.019 0.000 0.736 78 E HN 0.464 nan 8.360 nan 0.000 0.460 79 F N 0.123 120.061 119.950 -0.021 0.000 2.333 79 F HA -0.055 4.496 4.527 0.041 0.000 0.300 79 F C 2.161 177.929 175.800 -0.053 0.000 1.083 79 F CA 0.664 58.683 58.000 0.031 0.000 1.395 79 F CB -1.024 38.019 39.000 0.072 0.000 1.056 79 F HN -0.171 nan 8.300 nan 0.000 0.529 80 V N 0.356 119.973 119.914 -0.494 0.000 2.244 80 V HA -0.303 3.839 4.120 0.036 0.000 0.244 80 V C 2.342 178.204 176.094 -0.387 0.000 1.042 80 V CA 2.229 64.186 62.300 -0.572 0.000 1.006 80 V CB -1.152 30.202 31.823 -0.781 0.000 0.641 80 V HN 0.472 nan 8.190 nan 0.000 0.446 81 Y N 0.786 120.806 120.300 -0.466 0.000 2.181 81 Y HA -0.264 4.312 4.550 0.043 0.000 0.288 81 Y C 2.556 178.313 175.900 -0.238 0.000 1.146 81 Y CA 2.156 60.027 58.100 -0.382 0.000 1.164 81 Y CB -0.446 37.750 38.460 -0.440 0.000 0.982 81 Y HN 0.443 nan 8.280 nan 0.000 0.515 82 H N -1.072 117.958 119.070 -0.067 0.000 2.395 82 H HA -0.076 4.498 4.556 0.031 0.000 0.299 82 H C 2.014 177.250 175.328 -0.155 0.000 1.070 82 H CA 1.180 57.158 56.048 -0.116 0.000 1.356 82 H CB 0.113 29.866 29.762 -0.015 0.000 1.401 82 H HN 0.426 nan 8.280 nan 0.000 0.524 83 E N 0.396 120.647 120.200 0.086 0.000 2.072 83 E HA -0.110 4.262 4.350 0.036 0.000 0.190 83 E C 2.298 178.906 176.600 0.012 0.000 0.982 83 E CA 0.952 57.448 56.400 0.159 0.000 0.803 83 E CB 0.181 30.132 29.700 0.419 0.000 0.755 83 E HN 0.194 nan 8.360 nan 0.000 0.453 84 V N 1.693 121.574 119.914 -0.054 0.000 2.270 84 V HA -0.254 3.888 4.120 0.036 0.000 0.245 84 V C 2.347 178.302 176.094 -0.232 0.000 1.043 84 V CA 1.423 63.666 62.300 -0.095 0.000 1.014 84 V CB -0.463 31.261 31.823 -0.165 0.000 0.645 84 V HN 0.274 nan 8.190 nan 0.000 0.447 85 L N 0.288 121.303 121.223 -0.346 0.000 1.994 85 L HA -0.112 4.250 4.340 0.036 0.000 0.208 85 L C 2.706 179.405 176.870 -0.285 0.000 1.071 85 L CA 2.054 56.687 54.840 -0.345 0.000 0.745 85 L CB -1.385 40.405 42.059 -0.448 0.000 0.892 85 L HN 0.491 nan 8.230 nan 0.000 0.431 86 G N -1.216 107.386 108.800 -0.330 0.000 2.446 86 G HA2 -0.246 3.736 3.960 0.036 0.000 0.217 86 G HA3 -0.246 3.736 3.960 0.036 0.000 0.217 86 G C 1.378 176.025 174.900 -0.422 0.000 1.168 86 G CA 0.634 45.483 45.100 -0.418 0.000 0.771 86 G HN 0.389 nan 8.290 nan 0.000 0.551 87 H N -0.207 118.729 119.070 -0.224 0.000 2.486 87 H HA 0.078 4.657 4.556 0.039 0.000 0.287 87 H C 2.896 178.055 175.328 -0.281 0.000 1.010 87 H CA 1.336 57.214 56.048 -0.284 0.000 1.324 87 H CB -0.413 28.955 29.762 -0.657 0.000 1.446 87 H HN 0.239 nan 8.280 nan 0.000 0.537 88 T N 0.918 115.377 114.554 -0.158 0.000 2.788 88 T HA -0.156 4.216 4.350 0.036 0.000 0.268 88 T C 2.351 177.166 174.700 0.192 0.000 1.044 88 T CA 1.813 63.998 62.100 0.141 0.000 1.139 88 T CB -0.149 68.729 68.868 0.015 0.000 0.867 88 T HN 0.489 nan 8.240 nan 0.000 0.454 89 S N 1.366 117.089 115.700 0.038 0.000 2.362 89 S HA 0.039 4.531 4.470 0.036 0.000 0.221 89 S C 1.992 176.617 174.600 0.042 0.000 1.032 89 S CA 0.470 58.692 58.200 0.036 0.000 0.973 89 S CB -0.649 62.521 63.200 -0.049 0.000 0.849 89 S HN 0.196 nan 8.310 nan 0.000 0.465 90 L N 1.589 122.783 121.223 -0.048 0.000 2.056 90 L HA 0.060 4.422 4.340 0.036 0.000 0.207 90 L C 2.722 179.641 176.870 0.083 0.000 1.078 90 L CA 1.090 55.864 54.840 -0.109 0.000 0.749 90 L CB -1.031 40.699 42.059 -0.549 0.000 0.901 90 L HN 0.440 nan 8.230 nan 0.000 0.433 91 C N -1.467 117.951 119.300 0.196 0.000 2.449 91 C HA -0.041 4.441 4.460 0.036 0.000 0.283 91 C C 2.624 177.724 174.990 0.183 0.000 1.453 91 C CA 0.716 59.884 59.018 0.249 0.000 1.779 91 C CB -1.157 26.775 27.740 0.319 0.000 1.779 91 C HN 0.461 nan 8.230 nan 0.000 0.546 92 S N -1.821 114.003 115.700 0.206 0.000 2.548 92 S HA 0.018 4.509 4.470 0.036 0.000 0.215 92 S C 0.535 175.219 174.600 0.139 0.000 0.976 92 S CA 0.061 58.362 58.200 0.169 0.000 0.908 92 S CB -0.276 63.048 63.200 0.206 0.000 0.781 92 S HN 0.718 nan 8.310 nan 0.000 0.519 93 H N 1.593 120.700 119.070 0.062 0.000 2.473 93 H HA 0.214 4.792 4.556 0.037 0.000 0.327 93 H C -2.231 173.126 175.328 0.048 0.000 1.105 93 H CA -1.914 54.162 56.048 0.047 0.000 1.280 93 H CB 1.886 31.669 29.762 0.035 0.000 1.450 93 H HN -0.071 nan 8.280 nan 0.000 0.492 94 P HA -0.039 nan 4.420 nan 0.000 0.220 94 P C -0.240 177.087 177.300 0.045 0.000 1.148 94 P CA 1.245 64.281 63.100 -0.107 0.000 0.803 94 P CB 0.450 32.044 31.700 -0.178 0.000 0.782 95 K N -1.325 119.199 120.400 0.207 0.000 3.009 95 K HA 0.159 4.501 4.320 0.036 0.000 0.228 95 K C -3.015 173.787 176.600 0.337 0.000 1.307 95 K CA -1.122 55.311 56.287 0.242 0.000 0.882 95 K CB 1.022 33.602 32.500 0.133 0.000 1.275 95 K HN -0.112 nan 8.250 nan 0.000 0.551 96 P HA 0.132 nan 4.420 nan 0.000 0.277 96 P C -0.258 177.045 177.300 0.006 0.000 1.354 96 P CA 0.084 63.161 63.100 -0.039 0.000 0.891 96 P CB 1.056 32.670 31.700 -0.143 0.000 1.058 97 E N 2.565 122.777 120.200 0.020 0.000 2.201 97 E HA 0.062 4.434 4.350 0.036 0.000 0.193 97 E C 0.429 177.061 176.600 0.053 0.000 0.957 97 E CA 0.398 56.826 56.400 0.047 0.000 0.858 97 E CB 0.336 30.070 29.700 0.055 0.000 0.816 97 E HN 0.420 nan 8.360 nan 0.000 0.475 98 R N 1.043 121.575 120.500 0.052 0.000 2.480 98 R HA 0.487 4.849 4.340 0.036 0.000 0.306 98 R C -1.236 175.188 176.300 0.207 0.000 0.958 98 R CA -0.417 55.765 56.100 0.136 0.000 0.861 98 R CB 2.516 32.869 30.300 0.089 0.000 1.171 98 R HN -0.135 nan 8.270 nan 0.000 0.445 99 V N 3.977 124.013 119.914 0.205 0.000 2.735 99 V HA 0.477 4.619 4.120 0.036 0.000 0.310 99 V C -1.032 174.990 176.094 -0.120 0.000 1.061 99 V CA -0.957 61.364 62.300 0.036 0.000 0.913 99 V CB 2.229 34.001 31.823 -0.086 0.000 1.005 99 V HN 0.499 nan 8.190 nan 0.000 0.428 100 L N 5.027 125.975 121.223 -0.459 0.000 2.365 100 L HA 0.708 5.070 4.340 0.036 0.000 0.273 100 L C -0.901 175.757 176.870 -0.353 0.000 1.000 100 L CA -0.019 54.447 54.840 -0.622 0.000 0.819 100 L CB 1.594 42.939 42.059 -1.190 0.000 1.284 100 L HN 0.573 nan 8.230 nan 0.000 0.418 101 I N 5.970 126.371 120.570 -0.282 0.000 2.411 101 I HA 0.340 4.532 4.170 0.036 0.000 0.284 101 I C -0.879 175.128 176.117 -0.183 0.000 1.012 101 I CA -0.545 60.633 61.300 -0.202 0.000 1.119 101 I CB 1.589 39.481 38.000 -0.180 0.000 1.261 101 I HN 0.426 nan 8.210 nan 0.000 0.448 102 I N 6.126 126.625 120.570 -0.119 0.000 2.325 102 I HA 0.602 4.793 4.170 0.036 0.000 0.291 102 I C 0.968 177.041 176.117 -0.073 0.000 1.019 102 I CA 0.634 61.886 61.300 -0.081 0.000 1.302 102 I CB 0.668 38.690 38.000 0.036 0.000 1.401 102 I HN 0.856 nan 8.210 nan 0.000 0.485 103 G N 4.429 113.170 108.800 -0.099 0.000 2.496 103 G HA2 0.175 4.156 3.960 0.036 0.000 0.243 103 G HA3 0.175 4.156 3.960 0.036 0.000 0.243 103 G C 0.616 175.466 174.900 -0.084 0.000 1.176 103 G CA -0.058 44.992 45.100 -0.083 0.000 0.940 103 G HN 1.710 nan 8.290 nan 0.000 0.573 104 G N -0.712 108.057 108.800 -0.052 0.000 2.295 104 G HA2 0.163 4.145 3.960 0.036 0.000 0.287 104 G HA3 0.163 4.145 3.960 0.036 0.000 0.287 104 G C 1.879 176.727 174.900 -0.088 0.000 1.055 104 G CA 1.238 46.301 45.100 -0.063 0.000 0.922 104 G HN 2.348 nan 8.290 nan 0.000 0.503 105 G N 0.712 109.467 108.800 -0.075 0.000 2.422 105 G HA2 -0.047 3.935 3.960 0.036 0.000 0.218 105 G HA3 -0.047 3.935 3.960 0.036 0.000 0.218 105 G C 1.340 176.194 174.900 -0.077 0.000 1.140 105 G CA 1.534 46.588 45.100 -0.076 0.000 0.775 105 G HN 0.793 nan 8.290 nan 0.000 0.545 106 D N -0.518 119.832 120.400 -0.083 0.000 2.310 106 D HA 0.161 4.823 4.640 0.036 0.000 0.212 106 D C 1.867 178.094 176.300 -0.122 0.000 0.965 106 D CA 1.059 55.003 54.000 -0.094 0.000 0.879 106 D CB -0.646 40.081 40.800 -0.122 0.000 0.921 106 D HN 0.557 nan 8.370 nan 0.000 0.510 107 G N -0.878 107.829 108.800 -0.154 0.000 2.157 107 G HA2 -0.248 3.734 3.960 0.036 0.000 0.248 107 G HA3 -0.248 3.734 3.960 0.036 0.000 0.248 107 G C 1.161 175.891 174.900 -0.282 0.000 0.979 107 G CA 0.485 45.479 45.100 -0.177 0.000 0.650 107 G HN 0.697 nan 8.290 nan 0.000 0.529 108 G N 0.039 108.539 108.800 -0.500 0.000 2.404 108 G HA2 0.053 4.035 3.960 0.036 0.000 0.215 108 G HA3 0.053 4.035 3.960 0.036 0.000 0.215 108 G C 1.762 176.245 174.900 -0.696 0.000 1.174 108 G CA 2.016 46.494 45.100 -1.037 0.000 0.780 108 G HN 0.930 nan 8.290 nan 0.000 0.537 109 V N 0.747 120.395 119.914 -0.444 0.000 2.427 109 V HA -0.089 4.053 4.120 0.036 0.000 0.248 109 V C 2.653 178.609 176.094 -0.229 0.000 1.051 109 V CA 1.423 63.583 62.300 -0.233 0.000 1.048 109 V CB -0.362 31.371 31.823 -0.150 0.000 0.666 109 V HN 0.332 nan 8.190 nan 0.000 0.456 110 L N 0.613 121.706 121.223 -0.217 0.000 2.046 110 L HA -0.160 4.202 4.340 0.036 0.000 0.208 110 L C 2.557 179.324 176.870 -0.172 0.000 1.077 110 L CA 2.068 56.797 54.840 -0.185 0.000 0.747 110 L CB -0.786 41.174 42.059 -0.165 0.000 0.896 110 L HN 0.202 nan 8.230 nan 0.000 0.432 111 R N -0.754 119.641 120.500 -0.176 0.000 2.105 111 R HA -0.162 4.200 4.340 0.036 0.000 0.239 111 R C 1.957 178.172 176.300 -0.142 0.000 1.135 111 R CA 1.595 57.612 56.100 -0.138 0.000 0.967 111 R CB -0.086 30.142 30.300 -0.119 0.000 0.861 111 R HN 0.465 nan 8.270 nan 0.000 0.442 112 E N -0.068 120.026 120.200 -0.178 0.000 2.112 112 E HA -0.083 4.289 4.350 0.036 0.000 0.190 112 E C 2.099 178.549 176.600 -0.249 0.000 0.979 112 E CA 0.765 57.024 56.400 -0.236 0.000 0.814 112 E CB -0.097 29.397 29.700 -0.344 0.000 0.762 112 E HN 0.178 nan 8.360 nan 0.000 0.460 113 V N 1.760 121.541 119.914 -0.222 0.000 2.343 113 V HA -0.203 3.938 4.120 0.036 0.000 0.247 113 V C 2.421 178.479 176.094 -0.060 0.000 1.051 113 V CA 1.245 63.445 62.300 -0.166 0.000 1.036 113 V CB -0.449 31.257 31.823 -0.195 0.000 0.654 113 V HN 0.220 nan 8.190 nan 0.000 0.451 114 L N -0.589 120.575 121.223 -0.098 0.000 2.456 114 L HA -0.085 4.277 4.340 0.036 0.000 0.224 114 L C 2.635 179.444 176.870 -0.101 0.000 1.148 114 L CA 0.912 55.705 54.840 -0.079 0.000 0.825 114 L CB -0.524 41.481 42.059 -0.089 0.000 0.937 114 L HN 0.294 nan 8.230 nan 0.000 0.450 115 R N -1.091 119.285 120.500 -0.206 0.000 2.120 115 R HA -0.058 4.304 4.340 0.036 0.000 0.234 115 R C 0.476 176.517 176.300 -0.432 0.000 1.123 115 R CA 0.495 56.288 56.100 -0.512 0.000 0.975 115 R CB -0.246 29.354 30.300 -1.168 0.000 0.866 115 R HN 0.437 nan 8.270 nan 0.000 0.446 116 H N -0.674 118.279 119.070 -0.196 0.000 2.767 116 H HA 0.008 4.586 4.556 0.036 0.000 0.316 116 H C 1.204 176.579 175.328 0.079 0.000 1.059 116 H CA 0.155 56.251 56.048 0.080 0.000 1.461 116 H CB 1.452 31.281 29.762 0.111 0.000 1.475 116 H HN 0.285 nan 8.280 nan 0.000 0.531 117 G N 2.242 111.169 108.800 0.211 0.000 2.443 117 G HA2 -0.267 3.715 3.960 0.036 0.000 0.219 117 G HA3 -0.267 3.715 3.960 0.036 0.000 0.219 117 G C 1.682 176.659 174.900 0.129 0.000 1.131 117 G CA 1.035 46.220 45.100 0.141 0.000 0.775 117 G HN 0.651 nan 8.290 nan 0.000 0.547 118 T N -1.082 113.569 114.554 0.162 0.000 2.995 118 T HA 0.063 4.435 4.350 0.036 0.000 0.269 118 T C 1.085 175.845 174.700 0.100 0.000 1.091 118 T CA 0.206 62.383 62.100 0.128 0.000 1.128 118 T CB -0.227 68.727 68.868 0.144 0.000 0.891 118 T HN -0.062 nan 8.240 nan 0.000 0.492 119 V N 3.388 123.362 119.914 0.099 0.000 2.403 119 V HA 0.091 4.232 4.120 0.036 0.000 0.265 119 V C 1.289 177.422 176.094 0.064 0.000 1.034 119 V CA -0.108 62.228 62.300 0.060 0.000 1.036 119 V CB 0.417 32.258 31.823 0.030 0.000 1.032 119 V HN 0.415 nan 8.190 nan 0.000 0.478 120 E N 2.866 123.112 120.200 0.077 0.000 2.122 120 E HA 0.022 4.394 4.350 0.036 0.000 0.190 120 E C 0.489 177.180 176.600 0.152 0.000 0.977 120 E CA 0.827 57.283 56.400 0.094 0.000 0.820 120 E CB 0.238 29.988 29.700 0.083 0.000 0.770 120 E HN 0.845 nan 8.360 nan 0.000 0.462 121 H N -1.756 117.331 119.070 0.029 0.000 3.046 121 H HA 0.365 4.943 4.556 0.037 0.000 0.361 121 H C -1.824 173.533 175.328 0.048 0.000 1.235 121 H CA -0.893 55.176 56.048 0.035 0.000 1.146 121 H CB 1.779 31.566 29.762 0.042 0.000 1.859 121 H HN 0.026 nan 8.280 nan 0.000 0.548 122 C N 4.457 123.450 119.300 -0.511 0.000 2.446 122 C HA 0.437 4.918 4.460 0.036 0.000 0.329 122 C C -1.286 173.482 174.990 -0.370 0.000 1.166 122 C CA -0.586 58.258 59.018 -0.291 0.000 1.341 122 C CB 0.044 27.653 27.740 -0.219 0.000 1.970 122 C HN 0.787 nan 8.230 nan 0.000 0.452 123 D N 4.017 124.346 120.400 -0.117 0.000 2.177 123 D HA 0.459 5.121 4.640 0.036 0.000 0.247 123 D C -0.643 175.529 176.300 -0.214 0.000 1.063 123 D CA 0.157 54.106 54.000 -0.086 0.000 0.867 123 D CB 2.029 42.915 40.800 0.144 0.000 1.168 123 D HN 0.633 nan 8.370 nan 0.000 0.445 124 L N 1.956 123.042 121.223 -0.229 0.000 2.409 124 L HA 0.430 4.792 4.340 0.036 0.000 0.272 124 L C -1.539 175.165 176.870 -0.277 0.000 0.980 124 L CA -0.652 54.043 54.840 -0.241 0.000 0.826 124 L CB 1.722 43.672 42.059 -0.181 0.000 1.268 124 L HN 0.058 nan 8.230 nan 0.000 0.407 125 V N 4.196 123.927 119.914 -0.306 0.000 2.380 125 V HA 0.443 4.585 4.120 0.036 0.000 0.286 125 V C -0.848 175.130 176.094 -0.194 0.000 1.015 125 V CA -0.534 61.587 62.300 -0.297 0.000 0.834 125 V CB 1.384 32.931 31.823 -0.460 0.000 1.009 125 V HN 0.679 nan 8.190 nan 0.000 0.428 126 D N 2.893 123.201 120.400 -0.152 0.000 2.457 126 D HA 0.421 5.083 4.640 0.036 0.000 0.240 126 D C 0.555 176.773 176.300 -0.136 0.000 1.041 126 D CA -0.556 53.362 54.000 -0.135 0.000 0.861 126 D CB 2.827 43.562 40.800 -0.109 0.000 1.394 126 D HN 0.416 nan 8.370 nan 0.000 0.473 127 I N 0.985 121.436 120.570 -0.198 0.000 2.703 127 I HA -0.038 4.154 4.170 0.036 0.000 0.259 127 I C 0.270 176.293 176.117 -0.156 0.000 1.151 127 I CA 0.342 61.474 61.300 -0.280 0.000 1.470 127 I CB 0.418 38.045 38.000 -0.620 0.000 1.112 127 I HN 0.248 nan 8.210 nan 0.000 0.437 128 D N 0.433 120.779 120.400 -0.089 0.000 2.380 128 D HA 0.163 4.825 4.640 0.036 0.000 0.230 128 D C 0.930 177.260 176.300 0.050 0.000 1.154 128 D CA 0.052 54.103 54.000 0.084 0.000 0.859 128 D CB 1.664 42.510 40.800 0.077 0.000 1.045 128 D HN 0.283 nan 8.370 nan 0.000 0.495 129 G N 3.156 112.004 108.800 0.080 0.000 2.464 129 G HA2 -0.202 3.780 3.960 0.036 0.000 0.217 129 G HA3 -0.202 3.780 3.960 0.036 0.000 0.217 129 G C 1.301 176.212 174.900 0.018 0.000 1.138 129 G CA 0.197 45.319 45.100 0.038 0.000 0.793 129 G HN 0.434 nan 8.290 nan 0.000 0.539 130 E N 0.212 120.429 120.200 0.028 0.000 2.107 130 E HA 0.011 4.383 4.350 0.036 0.000 0.191 130 E C 1.617 178.173 176.600 -0.073 0.000 0.982 130 E CA -0.100 56.291 56.400 -0.014 0.000 0.809 130 E CB -0.217 29.489 29.700 0.010 0.000 0.756 130 E HN 0.152 nan 8.360 nan 0.000 0.459 134 Q N 0.771 120.528 119.800 -0.072 0.000 2.230 134 Q HA 0.105 4.466 4.340 0.036 0.000 0.202 134 Q C 1.973 178.021 176.000 0.081 0.000 0.963 134 Q CA 1.068 56.846 55.803 -0.042 0.000 0.866 134 Q CB 0.065 28.705 28.738 -0.163 0.000 0.931 134 Q HN 0.048 nan 8.270 nan 0.000 0.452 135 S N 1.100 116.856 115.700 0.092 0.000 2.368 135 S HA -0.084 4.408 4.470 0.036 0.000 0.224 135 S C 1.809 176.478 174.600 0.114 0.000 1.029 135 S CA 0.963 59.281 58.200 0.197 0.000 0.988 135 S CB -0.001 63.249 63.200 0.084 0.000 0.838 135 S HN 0.321 nan 8.310 nan 0.000 0.462 136 K N 0.640 121.051 120.400 0.019 0.000 2.160 136 K HA -0.167 4.175 4.320 0.036 0.000 0.206 136 K C 2.377 178.937 176.600 -0.067 0.000 1.047 136 K CA 1.319 57.595 56.287 -0.019 0.000 0.930 136 K CB -0.089 32.390 32.500 -0.035 0.000 0.720 136 K HN 0.175 nan 8.250 nan 0.000 0.450 137 Q N -0.718 118.994 119.800 -0.147 0.000 2.061 137 Q HA -0.023 4.339 4.340 0.036 0.000 0.195 137 Q C 1.498 177.260 176.000 -0.397 0.000 0.967 137 Q CA 1.295 56.899 55.803 -0.332 0.000 0.829 137 Q CB 0.359 28.762 28.738 -0.558 0.000 0.900 137 Q HN 0.403 nan 8.270 nan 0.000 0.450 138 H N -2.143 116.856 119.070 -0.117 0.000 2.648 138 H HA 0.196 4.772 4.556 0.034 0.000 0.265 138 H C -0.304 174.666 175.328 -0.595 0.000 0.961 138 H CA 0.263 56.105 56.048 -0.342 0.000 1.185 138 H CB 0.647 30.146 29.762 -0.438 0.000 1.449 138 H HN 0.118 nan 8.280 nan 0.000 0.523 139 F N 0.924 120.907 119.950 0.056 0.000 2.523 139 F HA 0.308 4.861 4.527 0.044 0.000 0.322 139 F C -1.902 173.902 175.800 0.007 0.000 1.361 139 F CA -2.188 55.832 58.000 0.034 0.000 1.151 139 F CB 1.437 40.455 39.000 0.030 0.000 1.391 139 F HN -0.077 nan 8.300 nan 0.000 0.566 140 P HA -0.158 nan 4.420 nan 0.000 0.217 140 P C 1.505 178.845 177.300 0.066 0.000 1.150 140 P CA 1.274 64.406 63.100 0.053 0.000 0.832 140 P CB 0.289 31.997 31.700 0.013 0.000 0.787 141 Q N -0.748 119.108 119.800 0.092 0.000 2.291 141 Q HA -0.053 4.308 4.340 0.036 0.000 0.206 141 Q C 2.142 178.192 176.000 0.083 0.000 0.976 141 Q CA 1.112 56.967 55.803 0.086 0.000 0.875 141 Q CB -0.631 28.172 28.738 0.107 0.000 0.927 141 Q HN 0.406 nan 8.270 nan 0.000 0.450 142 I N 0.252 120.887 120.570 0.109 0.000 2.494 142 I HA -0.128 4.064 4.170 0.036 0.000 0.250 142 I C 1.873 177.978 176.117 -0.021 0.000 1.112 142 I CA 1.070 62.395 61.300 0.042 0.000 1.438 142 I CB -0.045 37.990 38.000 0.060 0.000 1.111 142 I HN 0.055 nan 8.210 nan 0.000 0.431 143 S N 0.466 116.177 115.700 0.018 0.000 2.605 143 S HA 0.069 4.561 4.470 0.036 0.000 0.217 143 S C 1.818 176.406 174.600 -0.021 0.000 0.958 143 S CA -0.309 57.883 58.200 -0.014 0.000 0.919 143 S CB -0.298 62.910 63.200 0.014 0.000 0.780 143 S HN 0.298 nan 8.310 nan 0.000 0.507 144 R N 2.308 122.800 120.500 -0.013 0.000 2.127 144 R HA -0.121 4.241 4.340 0.036 0.000 0.238 144 R C 2.085 178.365 176.300 -0.032 0.000 1.134 144 R CA 1.829 57.919 56.100 -0.017 0.000 0.975 144 R CB -0.516 29.780 30.300 -0.008 0.000 0.865 144 R HN 0.617 nan 8.270 nan 0.000 0.447 145 S N 0.043 115.714 115.700 -0.050 0.000 2.515 145 S HA -0.037 4.455 4.470 0.036 0.000 0.231 145 S C 1.908 176.467 174.600 -0.068 0.000 0.987 145 S CA 0.489 58.651 58.200 -0.064 0.000 0.936 145 S CB -0.232 62.914 63.200 -0.090 0.000 0.766 145 S HN 0.341 nan 8.310 nan 0.000 0.528 146 L N 0.672 121.857 121.223 -0.063 0.000 2.265 146 L HA 0.048 4.410 4.340 0.036 0.000 0.215 146 L C 2.623 179.465 176.870 -0.047 0.000 1.117 146 L CA 1.093 55.896 54.840 -0.062 0.000 0.782 146 L CB -0.512 41.514 42.059 -0.055 0.000 0.914 146 L HN 0.504 nan 8.230 nan 0.000 0.441 147 A N -1.781 121.017 122.820 -0.037 0.000 2.345 147 A HA -0.001 4.341 4.320 0.036 0.000 0.225 147 A C 0.632 178.203 177.584 -0.022 0.000 1.243 147 A CA -0.264 51.759 52.037 -0.024 0.000 0.875 147 A CB -0.282 18.707 19.000 -0.018 0.000 0.929 147 A HN 0.227 nan 8.150 nan 0.000 0.502 148 D N 0.554 120.934 120.400 -0.032 0.000 2.424 148 D HA 0.121 4.782 4.640 0.036 0.000 0.244 148 D C -1.592 174.698 176.300 -0.016 0.000 1.134 148 D CA -1.326 52.658 54.000 -0.028 0.000 0.881 148 D CB 1.355 42.129 40.800 -0.043 0.000 1.191 148 D HN 0.002 nan 8.370 nan 0.000 0.445 149 P HA -0.068 nan 4.420 nan 0.000 0.219 149 P C 0.869 178.198 177.300 0.048 0.000 1.146 149 P CA 0.976 64.091 63.100 0.025 0.000 0.808 149 P CB 0.227 31.943 31.700 0.027 0.000 0.779 150 R N -0.941 119.572 120.500 0.021 0.000 2.313 150 R HA 0.288 4.650 4.340 0.036 0.000 0.199 150 R C 0.605 176.804 176.300 -0.168 0.000 0.958 150 R CA -0.043 56.069 56.100 0.020 0.000 1.047 150 R CB 0.071 30.375 30.300 0.005 0.000 0.955 150 R HN 0.101 nan 8.270 nan 0.000 0.481 151 A N 0.988 123.723 122.820 -0.141 0.000 2.276 151 A HA 0.370 4.712 4.320 0.036 0.000 0.316 151 A C -0.405 177.105 177.584 -0.124 0.000 1.229 151 A CA -0.272 51.639 52.037 -0.210 0.000 0.851 151 A CB 1.048 19.966 19.000 -0.138 0.000 1.165 151 A HN -0.029 nan 8.150 nan 0.000 0.513 152 T N 2.929 117.394 114.554 -0.149 0.000 2.801 152 T HA 0.426 4.798 4.350 0.036 0.000 0.306 152 T C -0.179 174.496 174.700 -0.042 0.000 1.020 152 T CA -0.139 61.971 62.100 0.016 0.000 0.948 152 T CB 0.436 69.426 68.868 0.203 0.000 0.962 152 T HN 0.399 nan 8.240 nan 0.000 0.465 153 V N 5.658 125.546 119.914 -0.043 0.000 2.465 153 V HA 0.500 4.641 4.120 0.036 0.000 0.279 153 V C 0.417 176.481 176.094 -0.051 0.000 1.045 153 V CA -0.666 61.593 62.300 -0.068 0.000 0.938 153 V CB 0.955 32.741 31.823 -0.061 0.000 0.986 153 V HN 0.697 nan 8.190 nan 0.000 0.467 154 R N 3.066 123.514 120.500 -0.085 0.000 2.621 154 R HA 0.655 5.017 4.340 0.036 0.000 0.292 154 R C -1.551 174.708 176.300 -0.069 0.000 0.969 154 R CA -0.786 55.276 56.100 -0.063 0.000 0.887 154 R CB 2.499 32.751 30.300 -0.080 0.000 1.180 154 R HN 0.502 nan 8.270 nan 0.000 0.450 155 V N 2.573 122.472 119.914 -0.026 0.000 2.364 155 V HA 0.740 4.882 4.120 0.036 0.000 0.272 155 V C 0.536 176.633 176.094 0.005 0.000 1.036 155 V CA -0.112 62.179 62.300 -0.016 0.000 0.880 155 V CB 0.987 32.817 31.823 0.012 0.000 0.991 155 V HN 1.062 nan 8.190 nan 0.000 0.460 156 G N 3.583 112.372 108.800 -0.018 0.000 2.320 156 G HA2 0.290 4.271 3.960 0.036 0.000 0.296 156 G HA3 0.290 4.271 3.960 0.036 0.000 0.296 156 G C -1.822 173.061 174.900 -0.028 0.000 1.306 156 G CA -0.790 44.316 45.100 0.011 0.000 0.836 156 G HN 0.490 nan 8.290 nan 0.000 0.517 157 D N -0.114 120.296 120.400 0.016 0.000 2.348 157 D HA 0.457 5.119 4.640 0.036 0.000 0.253 157 D C 1.568 177.897 176.300 0.049 0.000 1.161 157 D CA 0.832 54.832 54.000 -0.000 0.000 0.876 157 D CB 1.247 42.074 40.800 0.044 0.000 1.160 157 D HN 0.596 nan 8.370 nan 0.000 0.459 158 G N 3.286 112.080 108.800 -0.010 0.000 2.448 158 G HA2 -0.135 3.846 3.960 0.036 0.000 0.218 158 G HA3 -0.135 3.846 3.960 0.036 0.000 0.218 158 G C 1.593 176.607 174.900 0.190 0.000 1.135 158 G CA 0.276 45.412 45.100 0.061 0.000 0.784 158 G HN 0.557 nan 8.290 nan 0.000 0.543 159 L N 0.572 121.850 121.223 0.092 0.000 2.027 159 L HA -0.000 4.362 4.340 0.036 0.000 0.206 159 L C 3.366 180.357 176.870 0.201 0.000 1.074 159 L CA 1.043 55.993 54.840 0.184 0.000 0.745 159 L CB -0.556 41.580 42.059 0.128 0.000 0.898 159 L HN 0.268 nan 8.230 nan 0.000 0.433 160 A N -0.041 122.878 122.820 0.166 0.000 1.902 160 A HA -0.254 4.088 4.320 0.036 0.000 0.217 160 A C 2.200 179.878 177.584 0.157 0.000 1.181 160 A CA 1.494 53.617 52.037 0.144 0.000 0.623 160 A CB -0.795 18.282 19.000 0.128 0.000 0.818 160 A HN 0.384 nan 8.150 nan 0.000 0.443 161 F N 1.055 121.049 119.950 0.074 0.000 2.084 161 F HA -0.179 4.372 4.527 0.039 0.000 0.296 161 F C 2.374 178.226 175.800 0.088 0.000 1.111 161 F CA 2.256 60.300 58.000 0.075 0.000 1.224 161 F CB -0.190 38.851 39.000 0.068 0.000 0.991 161 F HN 0.122 nan 8.300 nan 0.000 0.471 162 V N 0.447 120.546 119.914 0.309 0.000 2.515 162 V HA -0.219 3.923 4.120 0.036 0.000 0.250 162 V C 2.310 178.426 176.094 0.037 0.000 1.058 162 V CA 1.879 64.287 62.300 0.181 0.000 1.064 162 V CB -1.338 30.591 31.823 0.177 0.000 0.675 162 V HN 0.509 nan 8.190 nan 0.000 0.461 163 R N 0.607 121.134 120.500 0.045 0.000 2.148 163 R HA -0.012 4.349 4.340 0.036 0.000 0.223 163 R C 1.922 178.195 176.300 -0.045 0.000 1.088 163 R CA 1.503 57.603 56.100 0.000 0.000 0.985 163 R CB -0.526 29.785 30.300 0.019 0.000 0.880 163 R HN 0.561 nan 8.270 nan 0.000 0.451 164 Q N 0.837 120.584 119.800 -0.089 0.000 2.360 164 Q HA 0.126 4.488 4.340 0.036 0.000 0.202 164 Q C -0.444 175.428 176.000 -0.214 0.000 0.915 164 Q CA 0.181 55.902 55.803 -0.136 0.000 0.943 164 Q CB 1.217 29.875 28.738 -0.134 0.000 1.064 164 Q HN 0.212 nan 8.270 nan 0.000 0.511 165 T N 3.339 117.759 114.554 -0.224 0.000 2.806 165 T HA 0.261 4.632 4.350 0.036 0.000 0.290 165 T C -2.209 172.425 174.700 -0.108 0.000 0.966 165 T CA -1.336 60.641 62.100 -0.204 0.000 1.060 165 T CB 1.155 69.952 68.868 -0.118 0.000 0.927 165 T HN 0.062 nan 8.240 nan 0.000 0.485 166 P HA 0.227 nan 4.420 nan 0.000 0.274 166 P C -0.489 176.768 177.300 -0.071 0.000 1.260 166 P CA -0.559 62.490 63.100 -0.085 0.000 0.793 166 P CB 0.552 32.198 31.700 -0.090 0.000 1.048 167 D N 0.136 120.499 120.400 -0.061 0.000 2.361 167 D HA -0.004 4.658 4.640 0.036 0.000 0.239 167 D C 0.659 176.925 176.300 -0.057 0.000 1.200 167 D CA 0.339 54.308 54.000 -0.052 0.000 0.915 167 D CB -0.449 40.322 40.800 -0.049 0.000 1.170 167 D HN 0.325 nan 8.370 nan 0.000 0.444 168 N N 0.032 118.707 118.700 -0.041 0.000 2.708 168 N HA -0.173 4.588 4.740 0.036 0.000 0.251 168 N C 0.469 175.934 175.510 -0.075 0.000 1.017 168 N CA 0.709 53.737 53.050 -0.037 0.000 0.742 168 N CB -1.337 37.130 38.487 -0.034 0.000 0.943 168 N HN 0.379 nan 8.380 nan 0.000 0.539 169 T N -1.694 112.786 114.554 -0.124 0.000 3.010 169 T HA 0.038 4.410 4.350 0.036 0.000 0.252 169 T C 0.390 174.843 174.700 -0.412 0.000 1.047 169 T CA 0.827 62.739 62.100 -0.314 0.000 1.140 169 T CB 0.121 68.703 68.868 -0.478 0.000 0.885 169 T HN 0.281 nan 8.240 nan 0.000 0.464 170 Y N 1.284 121.590 120.300 0.010 0.000 2.446 170 Y HA 0.389 4.964 4.550 0.042 0.000 0.338 170 Y C 0.929 176.813 175.900 -0.028 0.000 1.055 170 Y CA -1.575 56.524 58.100 -0.002 0.000 1.101 170 Y CB 1.088 39.553 38.460 0.008 0.000 1.221 170 Y HN -0.073 nan 8.280 nan 0.000 0.460 171 D N 0.616 121.068 120.400 0.087 0.000 2.201 171 D HA 0.078 4.740 4.640 0.036 0.000 0.209 171 D C -0.379 175.792 176.300 -0.216 0.000 0.961 171 D CA 1.178 55.092 54.000 -0.144 0.000 0.861 171 D CB 0.600 41.170 40.800 -0.384 0.000 0.997 171 D HN 0.160 nan 8.370 nan 0.000 0.486 172 V N 1.093 120.930 119.914 -0.128 0.000 2.709 172 V HA 0.388 4.530 4.120 0.036 0.000 0.308 172 V C -0.341 175.698 176.094 -0.091 0.000 1.062 172 V CA -0.827 61.409 62.300 -0.107 0.000 0.901 172 V CB 2.919 34.642 31.823 -0.166 0.000 1.003 172 V HN -0.268 nan 8.190 nan 0.000 0.425 173 V N 5.525 125.393 119.914 -0.076 0.000 2.443 173 V HA 0.514 4.656 4.120 0.036 0.000 0.293 173 V C -0.422 175.612 176.094 -0.100 0.000 1.021 173 V CA -0.307 61.913 62.300 -0.132 0.000 0.848 173 V CB 1.706 33.469 31.823 -0.099 0.000 0.998 173 V HN 0.710 nan 8.190 nan 0.000 0.424 174 I N 5.996 126.489 120.570 -0.128 0.000 2.328 174 I HA 0.436 4.628 4.170 0.036 0.000 0.287 174 I C -0.297 175.781 176.117 -0.064 0.000 1.012 174 I CA -0.266 60.973 61.300 -0.103 0.000 1.195 174 I CB 1.427 39.344 38.000 -0.138 0.000 1.350 174 I HN 0.465 nan 8.210 nan 0.000 0.464 175 I N 5.694 126.260 120.570 -0.007 0.000 2.282 175 I HA 0.089 4.281 4.170 0.036 0.000 0.290 175 I C 0.150 176.295 176.117 0.048 0.000 1.090 175 I CA 0.007 61.340 61.300 0.055 0.000 1.231 175 I CB 0.323 38.418 38.000 0.159 0.000 1.434 175 I HN 0.501 nan 8.210 nan 0.000 0.487 176 D N 5.002 125.418 120.400 0.027 0.000 2.943 176 D HA 0.218 4.880 4.640 0.036 0.000 0.249 176 D C -0.394 175.951 176.300 0.074 0.000 1.231 176 D CA 0.221 54.265 54.000 0.073 0.000 0.979 176 D CB 0.320 41.159 40.800 0.065 0.000 1.053 176 D HN 0.394 nan 8.370 nan 0.000 0.504 177 T N -0.661 113.940 114.554 0.077 0.000 2.907 177 T HA 0.176 4.548 4.350 0.036 0.000 0.344 177 T C 0.200 174.942 174.700 0.069 0.000 1.675 177 T CA -0.505 61.622 62.100 0.046 0.000 1.076 177 T CB 1.312 70.172 68.868 -0.014 0.000 1.483 177 T HN -0.083 nan 8.240 nan 0.000 0.487 178 T N 1.918 116.508 114.554 0.060 0.000 3.176 178 T HA 0.325 4.697 4.350 0.036 0.000 0.263 178 T C 0.196 174.926 174.700 0.049 0.000 1.021 178 T CA 0.116 62.264 62.100 0.079 0.000 0.905 178 T CB -0.184 68.737 68.868 0.089 0.000 1.057 178 T HN 0.748 nan 8.240 nan 0.000 0.558 179 D N 0.362 120.762 120.400 0.001 0.000 4.290 179 D HA -0.066 4.596 4.640 0.036 0.000 0.111 179 D C -2.645 173.610 176.300 -0.076 0.000 0.448 179 D CA -0.199 53.772 54.000 -0.049 0.000 0.626 179 D CB -0.880 39.910 40.800 -0.016 0.000 1.582 179 D HN 0.322 nan 8.370 nan 0.000 0.157 180 P HA 0.632 nan 4.420 nan 0.000 0.287 180 P C -0.493 176.696 177.300 -0.186 0.000 1.307 180 P CA -0.068 62.986 63.100 -0.077 0.000 0.777 180 P CB 1.426 33.106 31.700 -0.033 0.000 0.883 181 A N 2.281 125.001 122.820 -0.167 0.000 2.822 181 A HA 0.549 4.891 4.320 0.036 0.000 0.208 181 A C 0.371 177.943 177.584 -0.019 0.000 1.653 181 A CA 0.199 52.053 52.037 -0.305 0.000 1.521 181 A CB -0.565 18.241 19.000 -0.324 0.000 1.031 181 A HN 0.956 nan 8.150 nan 0.000 0.756 188 F N 0.258 120.245 119.950 0.062 0.000 2.722 188 F HA 0.460 5.007 4.527 0.033 0.000 0.428 188 F C 1.020 176.947 175.800 0.213 0.000 1.128 188 F CA 0.040 58.105 58.000 0.107 0.000 1.069 188 F CB -0.163 38.874 39.000 0.062 0.000 2.388 188 F HN -0.009 nan 8.300 nan 0.000 0.440 189 G N -0.102 108.956 108.800 0.430 0.000 2.408 189 G HA2 -0.112 3.870 3.960 0.036 0.000 0.213 189 G HA3 -0.112 3.870 3.960 0.036 0.000 0.213 189 G C 1.351 176.718 174.900 0.779 0.000 1.177 189 G CA 0.862 46.360 45.100 0.663 0.000 0.802 189 G HN 0.376 nan 8.290 nan 0.000 0.533 190 E N 0.441 120.993 120.200 0.585 0.000 2.048 190 E HA -0.184 4.188 4.350 0.036 0.000 0.202 190 E C 2.767 179.525 176.600 0.264 0.000 1.021 190 E CA 1.553 58.249 56.400 0.494 0.000 0.825 190 E CB -0.267 29.617 29.700 0.307 0.000 0.756 190 E HN 0.316 nan 8.360 nan 0.000 0.454 191 A N 0.030 122.904 122.820 0.089 0.000 1.933 191 A HA -0.172 4.170 4.320 0.036 0.000 0.218 191 A C 2.037 179.657 177.584 0.061 0.000 1.175 191 A CA 1.388 53.406 52.037 -0.031 0.000 0.628 191 A CB -0.812 18.012 19.000 -0.292 0.000 0.814 191 A HN 0.508 nan 8.150 nan 0.000 0.444 192 F N -0.742 119.201 119.950 -0.012 0.000 2.146 192 F HA -0.123 4.436 4.527 0.053 0.000 0.298 192 F C 1.995 177.733 175.800 -0.103 0.000 1.096 192 F CA 1.428 59.388 58.000 -0.067 0.000 1.275 192 F CB -0.439 38.503 39.000 -0.097 0.000 1.008 192 F HN 0.288 nan 8.300 nan 0.000 0.480 193 Y N 0.436 120.745 120.300 0.015 0.000 2.373 193 Y HA -0.051 4.516 4.550 0.028 0.000 0.293 193 Y C 2.316 178.147 175.900 -0.115 0.000 1.129 193 Y CA 1.226 59.268 58.100 -0.096 0.000 1.226 193 Y CB -0.486 37.991 38.460 0.029 0.000 1.000 193 Y HN -0.003 nan 8.280 nan 0.000 0.549 194 K N 0.011 120.426 120.400 0.025 0.000 2.057 194 K HA -0.165 4.177 4.320 0.036 0.000 0.207 194 K C 1.566 178.107 176.600 -0.098 0.000 1.049 194 K CA 1.611 57.869 56.287 -0.048 0.000 0.931 194 K CB -0.133 32.350 32.500 -0.027 0.000 0.714 194 K HN 0.218 nan 8.250 nan 0.000 0.440 195 D N 0.409 120.736 120.400 -0.121 0.000 2.104 195 D HA -0.146 4.516 4.640 0.036 0.000 0.194 195 D C 1.974 178.175 176.300 -0.165 0.000 0.994 195 D CA 1.122 55.042 54.000 -0.132 0.000 0.830 195 D CB -0.278 40.452 40.800 -0.117 0.000 0.959 195 D HN -0.068 nan 8.370 nan 0.000 0.452 196 V N 1.160 120.898 119.914 -0.292 0.000 2.332 196 V HA -0.222 3.920 4.120 0.036 0.000 0.248 196 V C 2.518 178.575 176.094 -0.063 0.000 1.055 196 V CA 1.038 63.205 62.300 -0.221 0.000 1.038 196 V CB -0.421 31.184 31.823 -0.363 0.000 0.651 196 V HN 0.121 nan 8.190 nan 0.000 0.450 197 L N 0.047 121.198 121.223 -0.119 0.000 2.046 197 L HA -0.132 4.230 4.340 0.036 0.000 0.208 197 L C 2.560 179.309 176.870 -0.201 0.000 1.077 197 L CA 1.996 56.647 54.840 -0.315 0.000 0.747 197 L CB -0.641 41.129 42.059 -0.482 0.000 0.896 197 L HN 0.184 nan 8.230 nan 0.000 0.432 198 R N -0.011 120.408 120.500 -0.135 0.000 2.073 198 R HA -0.099 4.263 4.340 0.036 0.000 0.229 198 R C 2.294 178.564 176.300 -0.050 0.000 1.120 198 R CA 1.735 57.779 56.100 -0.093 0.000 0.967 198 R CB -0.412 29.840 30.300 -0.080 0.000 0.862 198 R HN 0.645 nan 8.270 nan 0.000 0.436 199 I N -0.941 119.619 120.570 -0.017 0.000 3.111 199 I HA 0.061 4.253 4.170 0.036 0.000 0.272 199 I C 0.066 176.240 176.117 0.095 0.000 1.268 199 I CA 0.292 61.622 61.300 0.050 0.000 1.467 199 I CB 0.017 38.098 38.000 0.135 0.000 1.087 199 I HN -0.053 nan 8.210 nan 0.000 0.467 200 L N 2.408 123.668 121.223 0.062 0.000 2.371 200 L HA 0.293 4.654 4.340 0.036 0.000 0.272 200 L C 0.516 177.411 176.870 0.042 0.000 1.124 200 L CA -0.237 54.654 54.840 0.084 0.000 0.816 200 L CB 0.804 42.915 42.059 0.087 0.000 1.129 200 L HN 0.122 nan 8.230 nan 0.000 0.448 201 K N 3.303 123.742 120.400 0.065 0.000 2.230 201 K HA 0.093 4.435 4.320 0.036 0.000 0.253 201 K C -1.557 175.074 176.600 0.051 0.000 1.008 201 K CA -1.303 55.014 56.287 0.049 0.000 0.910 201 K CB 0.298 32.841 32.500 0.072 0.000 0.994 201 K HN 0.281 nan 8.250 nan 0.000 0.495 202 P HA -0.201 nan 4.420 nan 0.000 0.216 202 P C -0.042 177.277 177.300 0.030 0.000 1.150 202 P CA 1.483 64.590 63.100 0.011 0.000 0.843 202 P CB 0.033 31.732 31.700 -0.001 0.000 0.787 203 D N -1.663 118.771 120.400 0.057 0.000 2.370 203 D HA 0.146 4.808 4.640 0.036 0.000 0.230 203 D C 0.927 177.328 176.300 0.169 0.000 1.143 203 D CA -0.353 53.673 54.000 0.044 0.000 0.834 203 D CB -0.940 39.822 40.800 -0.063 0.000 0.944 203 D HN -0.027 nan 8.370 nan 0.000 0.504 204 G N 0.374 109.297 108.800 0.205 0.000 2.491 204 G HA2 0.423 4.405 3.960 0.036 0.000 0.242 204 G HA3 0.423 4.405 3.960 0.036 0.000 0.242 204 G C -0.217 174.842 174.900 0.265 0.000 1.266 204 G CA -0.472 44.783 45.100 0.258 0.000 0.844 204 G HN 0.191 nan 8.290 nan 0.000 0.571 205 I N 0.519 121.242 120.570 0.255 0.000 2.441 205 I HA 0.314 4.505 4.170 0.036 0.000 0.295 205 I C -0.243 175.952 176.117 0.130 0.000 0.994 205 I CA -0.640 60.777 61.300 0.194 0.000 1.144 205 I CB 1.528 39.632 38.000 0.173 0.000 1.314 205 I HN 0.474 nan 8.210 nan 0.000 0.445 206 C N 6.823 126.174 119.300 0.085 0.000 2.340 206 C HA 0.581 5.063 4.460 0.036 0.000 0.323 206 C C -0.013 174.929 174.990 -0.081 0.000 1.260 206 C CA -0.583 58.432 59.018 -0.004 0.000 1.464 206 C CB 0.213 27.933 27.740 -0.033 0.000 2.156 206 C HN 0.943 nan 8.230 nan 0.000 0.476 207 C N 6.461 125.725 119.300 -0.060 0.000 2.303 207 C HA 0.709 5.191 4.460 0.036 0.000 0.326 207 C C -0.220 174.740 174.990 -0.050 0.000 1.285 207 C CA -0.019 58.956 59.018 -0.073 0.000 1.675 207 C CB -0.709 26.974 27.740 -0.096 0.000 2.289 207 C HN 1.006 nan 8.230 nan 0.000 0.512 208 N N 2.852 121.529 118.700 -0.037 0.000 2.296 208 N HA 0.414 5.176 4.740 0.036 0.000 0.294 208 N C -0.948 174.568 175.510 0.010 0.000 1.033 208 N CA -0.439 52.631 53.050 0.033 0.000 0.839 208 N CB 1.453 40.003 38.487 0.105 0.000 1.395 208 N HN 0.838 nan 8.380 nan 0.000 0.479 209 Q N 1.775 121.600 119.800 0.042 0.000 2.311 209 Q HA 0.401 4.762 4.340 0.036 0.000 0.272 209 Q C 0.074 176.122 176.000 0.080 0.000 1.012 209 Q CA -0.536 55.298 55.803 0.052 0.000 0.891 209 Q CB 0.968 29.805 28.738 0.165 0.000 1.201 209 Q HN 0.508 nan 8.270 nan 0.000 0.391 210 G N 2.326 111.161 108.800 0.058 0.000 2.521 210 G HA2 0.407 4.389 3.960 0.036 0.000 0.323 210 G HA3 0.407 4.389 3.960 0.036 0.000 0.323 210 G C -0.666 174.307 174.900 0.122 0.000 1.211 210 G CA -0.742 44.444 45.100 0.144 0.000 0.979 210 G HN 0.685 nan 8.290 nan 0.000 0.490 211 E N -0.322 119.964 120.200 0.143 0.000 2.561 211 E HA 0.350 4.722 4.350 0.036 0.000 0.254 211 E C 0.199 176.855 176.600 0.095 0.000 1.213 211 E CA -0.607 55.859 56.400 0.109 0.000 0.995 211 E CB 0.949 30.718 29.700 0.116 0.000 1.233 211 E HN 0.323 nan 8.360 nan 0.000 0.556 212 S N 0.217 115.983 115.700 0.109 0.000 2.565 212 S HA 0.101 4.593 4.470 0.036 0.000 0.276 212 S C 1.451 176.070 174.600 0.031 0.000 1.326 212 S CA -0.579 57.696 58.200 0.125 0.000 1.045 212 S CB -0.024 63.359 63.200 0.306 0.000 0.918 212 S HN 0.527 nan 8.310 nan 0.000 0.505 213 I N 1.452 121.990 120.570 -0.052 0.000 3.001 213 I HA 0.069 4.261 4.170 0.036 0.000 0.268 213 I C 1.212 177.245 176.117 -0.141 0.000 1.267 213 I CA 0.562 61.733 61.300 -0.215 0.000 1.472 213 I CB -0.254 37.502 38.000 -0.407 0.000 1.089 213 I HN 0.616 nan 8.210 nan 0.000 0.468 214 W N 1.555 122.892 121.300 0.061 0.000 2.526 214 W HA 0.129 4.807 4.660 0.031 0.000 0.294 214 W C 2.142 178.528 176.519 -0.222 0.000 1.181 214 W CA 0.236 57.562 57.345 -0.032 0.000 1.373 214 W CB -0.060 29.389 29.460 -0.018 0.000 1.112 214 W HN 0.158 nan 8.180 nan 0.000 0.545 215 L N -1.668 119.538 121.223 -0.028 0.000 2.556 215 L HA 0.316 4.677 4.340 0.036 0.000 0.226 215 L C -0.544 175.990 176.870 -0.559 0.000 1.089 215 L CA 0.666 55.239 54.840 -0.444 0.000 0.864 215 L CB -0.591 41.284 42.059 -0.307 0.000 1.067 215 L HN -0.196 nan 8.230 nan 0.000 0.477 216 D N -0.930 119.351 120.400 -0.198 0.000 2.968 216 D HA 0.167 4.829 4.640 0.036 0.000 0.301 216 D C 0.819 177.096 176.300 -0.038 0.000 1.226 216 D CA -0.346 53.605 54.000 -0.082 0.000 0.746 216 D CB 0.014 40.842 40.800 0.047 0.000 1.278 216 D HN -0.059 nan 8.370 nan 0.000 0.544 217 L N 0.726 121.917 121.223 -0.053 0.000 2.083 217 L HA -0.070 4.292 4.340 0.036 0.000 0.209 217 L C 1.688 178.560 176.870 0.004 0.000 1.083 217 L CA 2.064 56.873 54.840 -0.052 0.000 0.752 217 L CB -0.166 41.897 42.059 0.007 0.000 0.899 217 L HN 0.083 nan 8.230 nan 0.000 0.433 218 E N -0.744 119.491 120.200 0.058 0.000 2.085 218 E HA -0.257 4.115 4.350 0.036 0.000 0.194 218 E C 1.986 178.621 176.600 0.059 0.000 0.994 218 E CA 1.495 57.944 56.400 0.081 0.000 0.801 218 E CB -0.539 29.231 29.700 0.116 0.000 0.743 218 E HN 0.373 nan 8.360 nan 0.000 0.453 219 L N 0.557 121.814 121.223 0.057 0.000 2.056 219 L HA -0.052 4.310 4.340 0.036 0.000 0.207 219 L C 1.917 178.800 176.870 0.020 0.000 1.078 219 L CA 1.472 56.340 54.840 0.048 0.000 0.749 219 L CB -0.295 41.806 42.059 0.071 0.000 0.901 219 L HN 0.136 nan 8.230 nan 0.000 0.433 220 I N -0.474 120.084 120.570 -0.021 0.000 2.226 220 I HA -0.257 3.935 4.170 0.036 0.000 0.245 220 I C 2.463 178.546 176.117 -0.058 0.000 1.100 220 I CA 1.374 62.630 61.300 -0.074 0.000 1.374 220 I CB -0.341 37.503 38.000 -0.260 0.000 1.057 220 I HN 0.306 nan 8.210 nan 0.000 0.413 221 E N 1.631 121.810 120.200 -0.034 0.000 2.072 221 E HA -0.098 4.274 4.350 0.036 0.000 0.191 221 E C 1.000 177.624 176.600 0.039 0.000 0.985 221 E CA 1.150 57.559 56.400 0.016 0.000 0.801 221 E CB 0.018 29.773 29.700 0.091 0.000 0.750 221 E HN 0.272 nan 8.360 nan 0.000 0.452 225 R N 0.538 121.078 120.500 0.068 0.000 2.115 225 R HA 0.101 4.463 4.340 0.036 0.000 0.226 225 R C 1.958 178.323 176.300 0.108 0.000 1.100 225 R CA 1.679 57.826 56.100 0.077 0.000 0.980 225 R CB -0.789 29.559 30.300 0.079 0.000 0.875 225 R HN 0.416 nan 8.270 nan 0.000 0.445 226 F N 1.927 121.861 119.950 -0.026 0.000 2.134 226 F HA 0.008 4.556 4.527 0.036 0.000 0.299 226 F C 1.864 177.641 175.800 -0.039 0.000 1.097 226 F CA 1.081 59.060 58.000 -0.035 0.000 1.264 226 F CB -0.102 38.859 39.000 -0.066 0.000 1.001 226 F HN -0.073 nan 8.300 nan 0.000 0.479 227 I N -0.228 120.205 120.570 -0.227 0.000 2.394 227 I HA -0.224 3.968 4.170 0.036 0.000 0.251 227 I C 2.652 178.753 176.117 -0.027 0.000 1.136 227 I CA 1.000 62.140 61.300 -0.266 0.000 1.425 227 I CB -0.456 37.383 38.000 -0.268 0.000 1.079 227 I HN 0.073 nan 8.210 nan 0.000 0.425 228 R N 0.857 121.350 120.500 -0.011 0.000 2.075 228 R HA -0.155 4.207 4.340 0.036 0.000 0.232 228 R C 2.132 178.438 176.300 0.010 0.000 1.126 228 R CA 1.422 57.547 56.100 0.041 0.000 0.963 228 R CB -0.032 30.288 30.300 0.033 0.000 0.858 228 R HN 0.355 nan 8.270 nan 0.000 0.435 229 E N -0.971 119.214 120.200 -0.025 0.000 2.153 229 E HA -0.139 4.233 4.350 0.036 0.000 0.194 229 E C 1.699 178.252 176.600 -0.079 0.000 0.988 229 E CA 1.405 57.788 56.400 -0.029 0.000 0.811 229 E CB 0.072 29.782 29.700 0.016 0.000 0.746 229 E HN 0.254 nan 8.360 nan 0.000 0.466 230 T N -1.230 113.222 114.554 -0.170 0.000 2.833 230 T HA -0.073 4.299 4.350 0.036 0.000 0.269 230 T C 1.317 175.943 174.700 -0.123 0.000 1.054 230 T CA 1.346 63.337 62.100 -0.183 0.000 1.135 230 T CB 0.054 68.754 68.868 -0.279 0.000 0.869 230 T HN 0.490 nan 8.240 nan 0.000 0.466 231 G N -0.489 108.258 108.800 -0.088 0.000 2.977 231 G HA2 -0.051 3.931 3.960 0.036 0.000 0.211 231 G HA3 -0.051 3.931 3.960 0.036 0.000 0.211 231 G C 0.025 174.836 174.900 -0.148 0.000 0.994 231 G CA -0.820 44.198 45.100 -0.137 0.000 0.795 231 G HN 0.375 nan 8.290 nan 0.000 0.518 232 F N 1.880 121.794 119.950 -0.060 0.000 2.608 232 F HA 0.448 4.998 4.527 0.038 0.000 0.380 232 F C 1.840 177.622 175.800 -0.030 0.000 1.083 232 F CA 0.703 58.681 58.000 -0.037 0.000 1.266 232 F CB 1.248 40.227 39.000 -0.035 0.000 1.076 232 F HN 0.164 nan 8.300 nan 0.000 0.574 233 A N 2.431 125.338 122.820 0.145 0.000 1.969 233 A HA 0.063 4.404 4.320 0.036 0.000 0.218 233 A C 0.627 178.258 177.584 0.079 0.000 1.169 233 A CA 1.307 53.391 52.037 0.077 0.000 0.635 233 A CB -0.400 18.628 19.000 0.047 0.000 0.810 233 A HN 0.634 nan 8.150 nan 0.000 0.445 234 S N -2.283 113.482 115.700 0.107 0.000 2.537 234 S HA 0.637 5.129 4.470 0.036 0.000 0.270 234 S C -1.139 173.486 174.600 0.042 0.000 1.142 234 S CA -0.683 57.552 58.200 0.058 0.000 0.870 234 S CB 1.876 65.092 63.200 0.027 0.000 1.112 234 S HN 0.368 nan 8.310 nan 0.000 0.466 235 V N 2.129 122.052 119.914 0.015 0.000 2.623 235 V HA 0.614 4.756 4.120 0.036 0.000 0.304 235 V C -1.169 174.945 176.094 0.032 0.000 1.054 235 V CA -0.437 61.857 62.300 -0.009 0.000 0.882 235 V CB 1.797 33.599 31.823 -0.035 0.000 1.002 235 V HN 0.897 nan 8.190 nan 0.000 0.424 236 Q N 2.716 122.562 119.800 0.076 0.000 2.347 236 Q HA 0.427 4.788 4.340 0.036 0.000 0.271 236 Q C -1.635 174.540 176.000 0.292 0.000 1.064 236 Q CA -0.651 55.259 55.803 0.178 0.000 0.800 236 Q CB 3.318 32.124 28.738 0.113 0.000 1.304 236 Q HN 0.795 nan 8.270 nan 0.000 0.438 237 Y N 1.043 121.419 120.300 0.126 0.000 2.341 237 Y HA 0.557 5.125 4.550 0.031 0.000 0.340 237 Y C -0.789 175.014 175.900 -0.161 0.000 0.997 237 Y CA -0.553 57.533 58.100 -0.023 0.000 1.149 237 Y CB 1.014 39.419 38.460 -0.091 0.000 1.171 237 Y HN 0.656 nan 8.280 nan 0.000 0.494 238 A N 7.347 129.682 122.820 -0.807 0.000 2.276 238 A HA 0.558 4.900 4.320 0.036 0.000 0.316 238 A C -1.320 175.701 177.584 -0.939 0.000 1.229 238 A CA -0.604 50.777 52.037 -1.092 0.000 0.851 238 A CB 0.557 18.828 19.000 -1.216 0.000 1.165 238 A HN 0.808 nan 8.150 nan 0.000 0.513 242 V N 5.164 125.145 119.914 0.112 0.000 2.349 242 V HA 0.190 4.332 4.120 0.036 0.000 0.284 242 V C -1.569 174.614 176.094 0.147 0.000 1.014 242 V CA -1.317 61.013 62.300 0.050 0.000 0.826 242 V CB 1.680 33.487 31.823 -0.026 0.000 1.009 242 V HN 0.625 nan 8.190 nan 0.000 0.431 243 P HA -0.120 nan 4.420 nan 0.000 0.218 243 P C 1.429 178.838 177.300 0.182 0.000 1.149 243 P CA 1.511 64.775 63.100 0.272 0.000 0.817 243 P CB 0.110 32.090 31.700 0.467 0.000 0.785 244 T N -5.621 108.987 114.554 0.090 0.000 3.055 244 T HA -0.076 4.295 4.350 0.036 0.000 0.265 244 T C 0.770 175.459 174.700 -0.019 0.000 1.111 244 T CA -0.109 61.934 62.100 -0.095 0.000 1.118 244 T CB -1.092 67.661 68.868 -0.190 0.000 0.909 244 T HN -0.067 nan 8.240 nan 0.000 0.501 245 Y N 3.236 123.505 120.300 -0.051 0.000 2.411 245 Y HA 0.262 4.822 4.550 0.016 0.000 0.333 245 Y C -1.420 174.476 175.900 -0.006 0.000 1.186 245 Y CA -2.164 55.915 58.100 -0.034 0.000 1.381 245 Y CB 0.906 39.355 38.460 -0.020 0.000 1.273 245 Y HN -0.068 nan 8.280 nan 0.000 0.546 246 P HA -0.345 nan 4.420 nan 0.000 0.222 246 P C 1.494 178.777 177.300 -0.029 0.000 1.159 246 P CA 2.992 65.981 63.100 -0.185 0.000 0.920 246 P CB -0.188 31.339 31.700 -0.289 0.000 0.793 247 C N -3.895 115.462 119.300 0.095 0.000 2.634 247 C HA 0.628 5.110 4.460 0.036 0.000 0.268 247 C C 1.934 176.993 174.990 0.115 0.000 1.322 247 C CA 0.427 59.490 59.018 0.075 0.000 1.737 247 C CB -0.923 26.930 27.740 0.188 0.000 1.976 247 C HN 0.474 nan 8.230 nan 0.000 0.547 248 G N 1.007 109.943 108.800 0.228 0.000 2.141 248 G HA2 -0.082 3.899 3.960 0.036 0.000 0.231 248 G HA3 -0.082 3.899 3.960 0.036 0.000 0.231 248 G C 0.098 175.131 174.900 0.222 0.000 0.984 248 G CA 0.527 45.756 45.100 0.215 0.000 0.660 248 G HN 1.866 nan 8.290 nan 0.000 0.525 249 S N -0.757 115.085 115.700 0.237 0.000 2.387 249 S HA 0.637 5.129 4.470 0.036 0.000 0.211 249 S C -0.268 174.324 174.600 -0.015 0.000 1.055 249 S CA -0.299 57.970 58.200 0.115 0.000 1.133 249 S CB 1.033 64.348 63.200 0.191 0.000 1.235 249 S HN 0.918 nan 8.310 nan 0.000 0.425 250 I N 2.349 122.745 120.570 -0.289 0.000 3.276 250 I HA 0.777 4.969 4.170 0.036 0.000 0.306 250 I C 0.783 176.768 176.117 -0.220 0.000 1.060 250 I CA 0.205 61.233 61.300 -0.453 0.000 1.133 250 I CB 1.230 38.766 38.000 -0.773 0.000 1.473 250 I HN 0.843 nan 8.210 nan 0.000 0.649 251 G N 0.754 109.427 108.800 -0.211 0.000 2.721 251 G HA2 0.489 4.471 3.960 0.036 0.000 0.296 251 G HA3 0.489 4.471 3.960 0.036 0.000 0.296 251 G C -1.583 173.046 174.900 -0.452 0.000 1.383 251 G CA -0.312 44.482 45.100 -0.510 0.000 0.788 251 G HN 0.542 nan 8.290 nan 0.000 0.500 252 T N -0.279 113.890 114.554 -0.642 0.000 2.893 252 T HA 0.590 4.962 4.350 0.036 0.000 0.293 252 T C -0.871 173.629 174.700 -0.332 0.000 1.027 252 T CA -0.463 61.412 62.100 -0.375 0.000 0.988 252 T CB 1.058 69.726 68.868 -0.333 0.000 1.043 252 T HN 0.393 nan 8.240 nan 0.000 0.461 253 L N 4.586 125.742 121.223 -0.112 0.000 2.260 253 L HA 0.527 4.889 4.340 0.036 0.000 0.289 253 L C -0.327 176.514 176.870 -0.048 0.000 1.057 253 L CA -0.827 54.000 54.840 -0.022 0.000 0.811 253 L CB 1.451 43.525 42.059 0.026 0.000 1.184 253 L HN 0.377 nan 8.230 nan 0.000 0.429 254 V N 3.267 123.190 119.914 0.014 0.000 2.333 254 V HA 0.247 4.389 4.120 0.036 0.000 0.274 254 V C -0.191 175.892 176.094 -0.018 0.000 1.028 254 V CA -0.421 61.896 62.300 0.028 0.000 0.851 254 V CB 1.159 33.082 31.823 0.165 0.000 1.000 254 V HN 0.822 nan 8.190 nan 0.000 0.456 255 C N 3.793 123.023 119.300 -0.116 0.000 2.379 255 C HA 0.696 5.178 4.460 0.036 0.000 0.323 255 C C 0.554 175.533 174.990 -0.018 0.000 1.262 255 C CA -0.657 58.227 59.018 -0.225 0.000 1.581 255 C CB 1.043 28.308 27.740 -0.791 0.000 2.221 255 C HN 0.783 nan 8.230 nan 0.000 0.497 256 S N 1.737 117.518 115.700 0.134 0.000 2.478 256 S HA 0.324 4.816 4.470 0.036 0.000 0.312 256 S C 0.759 175.552 174.600 0.322 0.000 1.094 256 S CA -0.520 57.808 58.200 0.213 0.000 1.081 256 S CB 0.793 64.056 63.200 0.104 0.000 1.007 256 S HN 0.835 nan 8.310 nan 0.000 0.475 257 K N 3.500 124.070 120.400 0.284 0.000 2.031 257 K HA 0.082 4.424 4.320 0.036 0.000 0.205 257 K C 0.505 177.130 176.600 0.042 0.000 1.049 257 K CA 0.841 57.185 56.287 0.095 0.000 0.939 257 K CB -0.049 32.446 32.500 -0.008 0.000 0.717 257 K HN 0.515 nan 8.250 nan 0.000 0.438 258 K N 0.965 121.394 120.400 0.048 0.000 2.322 258 K HA 0.150 4.492 4.320 0.036 0.000 0.283 258 K C -0.876 175.737 176.600 0.021 0.000 1.042 258 K CA -0.444 55.854 56.287 0.018 0.000 0.958 258 K CB 1.135 33.639 32.500 0.007 0.000 0.984 258 K HN 0.192 nan 8.250 nan 0.000 0.473 259 A N 2.531 125.356 122.820 0.008 0.000 2.366 259 A HA 0.447 4.789 4.320 0.036 0.000 0.249 259 A C 1.118 178.703 177.584 0.001 0.000 1.084 259 A CA 0.419 52.461 52.037 0.008 0.000 0.794 259 A CB -0.045 18.956 19.000 0.002 0.000 1.034 259 A HN 1.033 nan 8.150 nan 0.000 0.491 260 G N -0.436 108.364 108.800 -0.001 0.000 2.184 260 G HA2 -0.189 3.793 3.960 0.036 0.000 0.264 260 G HA3 -0.189 3.793 3.960 0.036 0.000 0.264 260 G C 0.253 175.144 174.900 -0.014 0.000 0.975 260 G CA 0.266 45.361 45.100 -0.008 0.000 0.642 260 G HN 1.414 nan 8.290 nan 0.000 0.536 261 V N 1.545 121.452 119.914 -0.010 0.000 2.415 261 V HA 0.324 4.466 4.120 0.036 0.000 0.267 261 V C 0.474 176.547 176.094 -0.035 0.000 1.042 261 V CA 0.268 62.558 62.300 -0.017 0.000 1.000 261 V CB 1.436 33.258 31.823 -0.002 0.000 1.015 261 V HN 0.357 nan 8.190 nan 0.000 0.478 262 D N 4.547 124.917 120.400 -0.049 0.000 2.494 262 D HA 0.142 4.804 4.640 0.036 0.000 0.217 262 D C 1.063 177.298 176.300 -0.109 0.000 1.153 262 D CA -0.316 53.634 54.000 -0.084 0.000 0.954 262 D CB 1.198 41.956 40.800 -0.069 0.000 1.034 262 D HN 0.388 nan 8.370 nan 0.000 0.518 263 V N 1.725 121.548 119.914 -0.151 0.000 3.241 263 V HA -0.117 4.025 4.120 0.036 0.000 0.269 263 V C 1.875 177.809 176.094 -0.267 0.000 1.151 263 V CA 1.734 63.952 62.300 -0.137 0.000 1.158 263 V CB -1.378 30.378 31.823 -0.112 0.000 0.764 263 V HN 0.581 nan 8.190 nan 0.000 0.508 264 T N -2.662 111.593 114.554 -0.499 0.000 3.072 264 T HA 0.036 4.408 4.350 0.036 0.000 0.266 264 T C 0.772 175.482 174.700 0.018 0.000 1.127 264 T CA 0.449 62.203 62.100 -0.576 0.000 1.107 264 T CB -0.267 68.315 68.868 -0.477 0.000 0.910 264 T HN 0.496 nan 8.240 nan 0.000 0.513 265 K N 2.570 122.973 120.400 0.004 0.000 2.274 265 K HA 0.457 4.799 4.320 0.036 0.000 0.262 265 K C -3.093 173.454 176.600 -0.087 0.000 0.961 265 K CA -2.673 53.614 56.287 -0.001 0.000 0.833 265 K CB 1.652 34.137 32.500 -0.026 0.000 1.102 265 K HN 0.096 nan 8.250 nan 0.000 0.436 266 P HA 0.052 nan 4.420 nan 0.000 0.268 266 P C 0.633 177.866 177.300 -0.113 0.000 1.204 266 P CA -0.291 62.605 63.100 -0.340 0.000 0.768 266 P CB 0.593 32.055 31.700 -0.396 0.000 0.842 267 L N 3.202 124.399 121.223 -0.043 0.000 2.095 267 L HA 0.042 4.404 4.340 0.036 0.000 0.204 267 L C 1.018 177.888 176.870 -0.000 0.000 1.080 267 L CA 1.607 56.439 54.840 -0.014 0.000 0.759 267 L CB -0.040 42.021 42.059 0.003 0.000 0.914 267 L HN 0.276 nan 8.230 nan 0.000 0.439 268 R N 0.094 120.612 120.500 0.030 0.000 2.363 268 R HA 0.308 4.670 4.340 0.036 0.000 0.297 268 R C -2.349 173.977 176.300 0.043 0.000 1.208 268 R CA -1.922 54.206 56.100 0.048 0.000 1.121 268 R CB 0.679 31.040 30.300 0.102 0.000 1.124 268 R HN -0.031 nan 8.270 nan 0.000 0.561 269 P HA -0.104 nan 4.420 nan 0.000 0.262 269 P C 0.994 178.277 177.300 -0.027 0.000 1.182 269 P CA 0.119 63.203 63.100 -0.027 0.000 0.761 269 P CB 0.916 32.583 31.700 -0.055 0.000 0.795 270 V N 3.292 123.205 119.914 -0.001 0.000 2.720 270 V HA -0.236 3.906 4.120 0.036 0.000 0.256 270 V C 1.624 177.570 176.094 -0.245 0.000 1.082 270 V CA 1.973 64.205 62.300 -0.113 0.000 1.101 270 V CB -0.821 31.014 31.823 0.019 0.000 0.693 270 V HN 0.464 nan 8.190 nan 0.000 0.479 271 E N 0.325 120.428 120.200 -0.161 0.000 2.204 271 E HA -0.084 4.288 4.350 0.036 0.000 0.195 271 E C 0.851 177.356 176.600 -0.160 0.000 0.990 271 E CA 0.872 57.176 56.400 -0.159 0.000 0.821 271 E CB -0.193 29.439 29.700 -0.113 0.000 0.750 271 E HN 0.695 nan 8.360 nan 0.000 0.477 275 F N 0.284 120.197 119.950 -0.063 0.000 2.802 275 F HA 0.626 5.175 4.527 0.037 0.000 0.300 275 F C 1.772 177.530 175.800 -0.071 0.000 1.168 275 F CA 0.228 58.192 58.000 -0.060 0.000 1.433 275 F CB -1.029 37.933 39.000 -0.063 0.000 1.115 275 F HN -0.001 nan 8.300 nan 0.000 0.582 276 A N 1.542 124.079 122.820 -0.472 0.000 1.927 276 A HA -0.212 4.130 4.320 0.036 0.000 0.220 276 A C 2.228 179.755 177.584 -0.096 0.000 1.185 276 A CA 1.702 53.547 52.037 -0.321 0.000 0.639 276 A CB -0.572 18.233 19.000 -0.325 0.000 0.820 276 A HN 0.306 nan 8.150 nan 0.000 0.451 277 K N -0.022 120.336 120.400 -0.070 0.000 2.486 277 K HA -0.033 4.308 4.320 0.036 0.000 0.194 277 K C 0.545 177.144 176.600 -0.002 0.000 1.033 277 K CA 0.786 57.051 56.287 -0.037 0.000 1.004 277 K CB -0.190 32.286 32.500 -0.040 0.000 0.798 277 K HN 0.509 nan 8.250 nan 0.000 0.495 278 D N 0.568 120.994 120.400 0.043 0.000 2.323 278 D HA 0.011 4.673 4.640 0.036 0.000 0.209 278 D C 0.822 177.163 176.300 0.069 0.000 0.973 278 D CA 0.217 54.255 54.000 0.064 0.000 0.874 278 D CB 0.251 41.117 40.800 0.110 0.000 0.930 278 D HN 0.115 nan 8.370 nan 0.000 0.521 279 L N 0.806 122.087 121.223 0.096 0.000 2.439 279 L HA 0.143 4.505 4.340 0.036 0.000 0.269 279 L C 1.548 178.428 176.870 0.016 0.000 1.179 279 L CA 0.070 54.980 54.840 0.116 0.000 0.828 279 L CB 0.943 43.112 42.059 0.183 0.000 1.106 279 L HN -0.266 nan 8.230 nan 0.000 0.467 280 K N 1.330 121.702 120.400 -0.045 0.000 2.354 280 K HA 0.021 4.363 4.320 0.036 0.000 0.194 280 K C 0.479 177.046 176.600 -0.056 0.000 1.045 280 K CA 0.439 56.566 56.287 -0.267 0.000 1.026 280 K CB 0.664 32.625 32.500 -0.899 0.000 0.866 280 K HN 0.564 nan 8.250 nan 0.000 0.530 281 Y N -0.611 119.735 120.300 0.077 0.000 3.011 281 Y HA 0.143 4.718 4.550 0.042 0.000 0.231 281 Y C -0.029 175.987 175.900 0.194 0.000 0.983 281 Y CA -0.690 57.546 58.100 0.226 0.000 1.429 281 Y CB 0.417 39.145 38.460 0.446 0.000 1.491 281 Y HN -0.100 nan 8.280 nan 0.000 0.444 282 Y N 3.841 124.366 120.300 0.374 0.000 2.425 282 Y HA 0.390 4.963 4.550 0.037 0.000 0.331 282 Y C -0.637 175.317 175.900 0.089 0.000 1.157 282 Y CA 0.204 58.461 58.100 0.261 0.000 1.372 282 Y CB 0.331 39.008 38.460 0.363 0.000 1.253 282 Y HN 0.441 nan 8.280 nan 0.000 0.536 283 D N 0.956 120.946 120.400 -0.684 0.000 2.665 283 D HA 0.135 4.797 4.640 0.036 0.000 0.287 283 D C -0.133 175.755 176.300 -0.685 0.000 1.266 283 D CA -0.584 53.072 54.000 -0.572 0.000 0.830 283 D CB 0.921 41.570 40.800 -0.252 0.000 1.356 283 D HN 0.381 nan 8.370 nan 0.000 0.437 284 S N -0.785 114.695 115.700 -0.367 0.000 2.419 284 S HA -0.081 4.411 4.470 0.036 0.000 0.235 284 S C 0.895 175.422 174.600 -0.122 0.000 1.019 284 S CA 0.759 58.827 58.200 -0.221 0.000 0.982 284 S CB -0.318 62.796 63.200 -0.143 0.000 0.789 284 S HN 0.351 nan 8.310 nan 0.000 0.490 288 K N 0.884 121.493 120.400 0.347 0.000 2.097 288 K HA 0.072 4.414 4.320 0.036 0.000 0.205 288 K C 2.013 178.734 176.600 0.201 0.000 1.050 288 K CA 1.106 57.572 56.287 0.298 0.000 0.938 288 K CB -0.007 32.592 32.500 0.165 0.000 0.718 288 K HN 0.328 nan 8.250 nan 0.000 0.442 289 A N 1.460 124.343 122.820 0.105 0.000 1.969 289 A HA -0.170 4.171 4.320 0.036 0.000 0.218 289 A C 2.175 179.774 177.584 0.024 0.000 1.169 289 A CA 1.958 54.031 52.037 0.060 0.000 0.635 289 A CB -0.640 18.380 19.000 0.034 0.000 0.810 289 A HN 0.398 nan 8.150 nan 0.000 0.445 290 S N -0.755 114.921 115.700 -0.040 0.000 2.400 290 S HA -0.138 4.354 4.470 0.036 0.000 0.232 290 S C 1.438 175.839 174.600 -0.331 0.000 1.025 290 S CA 1.422 59.483 58.200 -0.231 0.000 0.993 290 S CB -0.763 62.199 63.200 -0.398 0.000 0.808 290 S HN 0.403 nan 8.310 nan 0.000 0.478 291 F N 2.320 122.235 119.950 -0.057 0.000 2.811 291 F HA 0.489 5.038 4.527 0.038 0.000 0.301 291 F C 1.421 177.205 175.800 -0.028 0.000 1.151 291 F CA -0.072 57.900 58.000 -0.046 0.000 1.412 291 F CB -0.311 38.668 39.000 -0.035 0.000 1.113 291 F HN 0.237 nan 8.300 nan 0.000 0.579 292 A N 1.801 124.680 122.820 0.098 0.000 2.350 292 A HA 0.547 4.888 4.320 0.036 0.000 0.293 292 A C -0.263 177.312 177.584 -0.015 0.000 1.231 292 A CA -0.246 51.817 52.037 0.044 0.000 0.883 292 A CB -0.280 18.745 19.000 0.041 0.000 1.133 292 A HN 0.257 nan 8.150 nan 0.000 0.533 293 L N 3.612 124.803 121.223 -0.054 0.000 2.331 293 L HA 0.429 4.791 4.340 0.036 0.000 0.275 293 L C -1.996 174.748 176.870 -0.210 0.000 1.022 293 L CA -2.171 52.578 54.840 -0.151 0.000 0.812 293 L CB 1.408 43.346 42.059 -0.201 0.000 1.257 293 L HN 0.452 nan 8.230 nan 0.000 0.435 294 P HA 0.073 nan 4.420 nan 0.000 0.267 294 P C 0.314 177.381 177.300 -0.390 0.000 1.201 294 P CA -0.179 62.723 63.100 -0.330 0.000 0.775 294 P CB 0.539 31.930 31.700 -0.514 0.000 0.854 295 R N 1.196 121.599 120.500 -0.162 0.000 2.096 295 R HA -0.134 4.228 4.340 0.036 0.000 0.235 295 R C 2.089 178.345 176.300 -0.073 0.000 1.127 295 R CA 1.677 57.729 56.100 -0.079 0.000 0.968 295 R CB -0.828 29.486 30.300 0.025 0.000 0.861 295 R HN 0.622 nan 8.270 nan 0.000 0.440 296 F N -0.385 119.537 119.950 -0.047 0.000 2.333 296 F HA 0.069 4.616 4.527 0.033 0.000 0.300 296 F C 1.626 177.408 175.800 -0.029 0.000 1.083 296 F CA 0.877 58.859 58.000 -0.031 0.000 1.395 296 F CB -0.164 38.790 39.000 -0.078 0.000 1.056 296 F HN -0.150 nan 8.300 nan 0.000 0.529 297 A N 1.014 123.347 122.820 -0.810 0.000 2.508 297 A HA 0.251 4.593 4.320 0.036 0.000 0.257 297 A C 2.111 179.298 177.584 -0.662 0.000 1.226 297 A CA -0.065 51.495 52.037 -0.794 0.000 0.947 297 A CB -0.620 17.759 19.000 -1.034 0.000 1.079 297 A HN 0.487 nan 8.150 nan 0.000 0.531 298 R N 0.634 120.902 120.500 -0.385 0.000 2.235 298 R HA -0.138 4.224 4.340 0.036 0.000 0.213 298 R C 1.557 177.751 176.300 -0.176 0.000 1.059 298 R CA 1.427 57.388 56.100 -0.233 0.000 0.997 298 R CB -0.886 29.346 30.300 -0.114 0.000 0.884 298 R HN 0.744 nan 8.270 nan 0.000 0.462 299 H N 0.556 119.565 119.070 -0.102 0.000 2.545 299 H HA 0.011 4.588 4.556 0.036 0.000 0.282 299 H C 1.660 176.948 175.328 -0.067 0.000 1.020 299 H CA 0.905 56.914 56.048 -0.066 0.000 1.243 299 H CB -0.280 29.452 29.762 -0.050 0.000 1.377 299 H HN 0.304 nan 8.280 nan 0.000 0.581 300 I N 1.251 121.566 120.570 -0.424 0.000 2.252 300 I HA -0.233 3.959 4.170 0.036 0.000 0.245 300 I C 1.634 177.697 176.117 -0.089 0.000 1.102 300 I CA 1.151 62.297 61.300 -0.256 0.000 1.385 300 I CB -0.180 37.585 38.000 -0.392 0.000 1.064 300 I HN 0.169 nan 8.210 nan 0.000 0.414 301 N N 0.145 118.804 118.700 -0.069 0.000 2.388 301 N HA 0.037 4.799 4.740 0.036 0.000 0.176 301 N C 0.498 176.010 175.510 0.004 0.000 1.062 301 N CA 0.196 53.249 53.050 0.005 0.000 0.895 301 N CB -0.186 38.327 38.487 0.044 0.000 1.018 301 N HN 0.222 nan 8.380 nan 0.000 0.456 302 N N 0.000 118.699 118.700 -0.002 0.000 1.763 302 N HA 0.000 4.762 4.740 0.036 0.000 0.220 302 N CA 0.000 53.056 53.050 0.010 0.000 0.885 302 N CB 0.000 38.498 38.487 0.019 0.000 1.341 302 N HN 0.000 nan 8.380 nan 0.000 0.667