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 2g0a_1_A DATA FIRST_RESID 7 DATA SEQUENCE AVHLKXXPEF QKSSVRIKNP TRVEEIICGL IKGGAAKLQI ITDFDXTLSR DATA SEQUENCE FSYNGKRCPT CHNIIDNCKL VTDECRRKLL QLKEQYYAIE VDPVLTVEEK DATA SEQUENCE FPYXVEWYTK SHGLLIEQGI PKAKLKEIVA DSDVXLKEGY ENFFGKLQQH DATA SEQUENCE GIPVFIFSAG IGDVLEEVIR QAGVYHSNVK VVSNFXDFDE NGVLKGFKGE DATA SEQUENCE LIHVFNKHDG ALKNTDYFSQ LKDNSNIILL GDSQGDLRXA DGVANVEHIL DATA SEQUENCE KIGYLNDRVD ELLEKYXDSY DIVLVKEESL EVVNSILQKT L 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.385 177.584 -0.332 0.000 1.274 7 A CA 0.000 51.913 52.037 -0.206 0.000 0.836 7 A CB 0.000 18.879 19.000 -0.201 0.000 0.831 8 V N 3.257 122.919 119.914 -0.420 0.000 2.427 8 V HA 0.580 4.701 4.120 0.002 0.000 0.286 8 V C -0.562 175.197 176.094 -0.558 0.000 1.034 8 V CA -0.426 61.648 62.300 -0.378 0.000 0.893 8 V CB 1.333 33.005 31.823 -0.253 0.000 0.982 8 V HN 0.824 nan 8.190 nan 0.000 0.452 9 H N 5.432 124.432 119.070 -0.118 0.000 2.970 9 H HA 0.372 4.929 4.556 0.002 0.000 0.315 9 H C 0.501 175.729 175.328 -0.167 0.000 0.992 9 H CA -0.565 55.415 56.048 -0.114 0.000 1.363 9 H CB 1.953 31.674 29.762 -0.069 0.000 1.532 9 H HN 0.501 nan 8.280 nan 0.000 0.514 10 L N 0.904 122.050 121.223 -0.129 0.000 2.201 10 L HA -0.063 4.278 4.340 0.002 0.000 0.212 10 L C 1.368 178.193 176.870 -0.075 0.000 1.105 10 L CA 1.143 55.813 54.840 -0.283 0.000 0.775 10 L CB -0.131 41.733 42.059 -0.325 0.000 0.913 10 L HN 0.279 nan 8.230 nan 0.000 0.440 15 E N -0.263 120.020 120.200 0.140 0.000 2.150 15 E HA 0.014 4.365 4.350 0.002 0.000 0.193 15 E C 0.977 177.575 176.600 -0.002 0.000 0.985 15 E CA 1.008 57.447 56.400 0.065 0.000 0.814 15 E CB -0.396 29.340 29.700 0.060 0.000 0.752 15 E HN 0.336 nan 8.360 nan 0.000 0.466 16 F N 0.600 120.558 119.950 0.013 0.000 2.811 16 F HA 0.013 4.541 4.527 0.002 0.000 0.301 16 F C 1.739 177.543 175.800 0.007 0.000 1.151 16 F CA 0.455 58.460 58.000 0.008 0.000 1.412 16 F CB 0.396 39.404 39.000 0.013 0.000 1.113 16 F HN -0.066 nan 8.300 nan 0.000 0.579 17 Q N 0.072 119.958 119.800 0.142 0.000 2.408 17 Q HA 0.050 4.391 4.340 0.002 0.000 0.205 17 Q C 0.721 176.745 176.000 0.039 0.000 0.919 17 Q CA 0.174 56.029 55.803 0.086 0.000 0.932 17 Q CB -0.098 28.684 28.738 0.073 0.000 1.058 17 Q HN 0.259 nan 8.270 nan 0.000 0.517 18 K N 1.503 121.911 120.400 0.014 0.000 2.485 18 K HA -0.014 4.307 4.320 0.002 0.000 0.277 18 K C 1.118 177.709 176.600 -0.014 0.000 0.990 18 K CA 0.409 56.691 56.287 -0.008 0.000 0.994 18 K CB 0.591 33.073 32.500 -0.031 0.000 0.906 18 K HN 0.127 nan 8.250 nan 0.000 0.488 19 S N 0.697 116.390 115.700 -0.011 0.000 2.515 19 S HA -0.120 4.351 4.470 0.002 0.000 0.231 19 S C 1.628 176.212 174.600 -0.027 0.000 0.987 19 S CA 1.164 59.357 58.200 -0.012 0.000 0.936 19 S CB -0.111 63.084 63.200 -0.008 0.000 0.766 19 S HN 0.658 nan 8.310 nan 0.000 0.528 20 S N 0.583 116.259 115.700 -0.040 0.000 2.522 20 S HA 0.142 4.612 4.470 0.002 0.000 0.227 20 S C 0.527 175.076 174.600 -0.084 0.000 0.986 20 S CA -0.137 58.028 58.200 -0.058 0.000 0.929 20 S CB -0.550 62.617 63.200 -0.055 0.000 0.769 20 S HN 0.301 nan 8.310 nan 0.000 0.529 21 V N 4.250 124.115 119.914 -0.082 0.000 2.405 21 V HA 0.407 4.528 4.120 0.002 0.000 0.264 21 V C -0.144 175.924 176.094 -0.042 0.000 1.048 21 V CA -0.384 61.856 62.300 -0.101 0.000 0.966 21 V CB 0.107 31.857 31.823 -0.122 0.000 1.015 21 V HN 0.390 nan 8.190 nan 0.000 0.477 22 R N 6.197 126.672 120.500 -0.042 0.000 2.437 22 R HA 0.673 5.014 4.340 0.002 0.000 0.310 22 R C -1.018 175.299 176.300 0.029 0.000 0.955 22 R CA -0.615 55.484 56.100 -0.001 0.000 0.851 22 R CB 1.947 32.243 30.300 -0.007 0.000 1.161 22 R HN 0.586 nan 8.270 nan 0.000 0.446 23 I N 2.275 122.878 120.570 0.055 0.000 2.497 23 I HA 0.185 4.356 4.170 0.002 0.000 0.284 23 I C 1.300 177.456 176.117 0.065 0.000 1.060 23 I CA -0.459 60.887 61.300 0.077 0.000 1.071 23 I CB 2.470 40.539 38.000 0.116 0.000 1.216 23 I HN 0.507 nan 8.210 nan 0.000 0.442 24 K N 3.568 124.005 120.400 0.063 0.000 2.026 24 K HA -0.098 4.223 4.320 0.002 0.000 0.208 24 K C 0.728 177.355 176.600 0.046 0.000 1.048 24 K CA 1.484 57.802 56.287 0.052 0.000 0.929 24 K CB 0.195 32.727 32.500 0.053 0.000 0.713 24 K HN 0.511 nan 8.250 nan 0.000 0.439 25 N N -0.113 118.617 118.700 0.050 0.000 2.762 25 N HA 0.180 4.921 4.740 0.002 0.000 0.252 25 N C -2.463 173.072 175.510 0.041 0.000 1.269 25 N CA -1.874 51.200 53.050 0.040 0.000 0.799 25 N CB 1.555 40.064 38.487 0.036 0.000 1.173 25 N HN -0.079 nan 8.380 nan 0.000 0.516 26 P HA -0.013 nan 4.420 nan 0.000 0.217 26 P C 1.139 178.443 177.300 0.006 0.000 1.151 26 P CA 1.106 64.224 63.100 0.029 0.000 0.828 26 P CB 0.382 32.100 31.700 0.030 0.000 0.788 27 T N -0.073 114.487 114.554 0.010 0.000 2.746 27 T HA -0.171 4.180 4.350 0.002 0.000 0.267 27 T C 1.950 176.650 174.700 -0.001 0.000 1.039 27 T CA 1.574 63.675 62.100 0.001 0.000 1.142 27 T CB -0.455 68.418 68.868 0.009 0.000 0.866 27 T HN 0.038 nan 8.240 nan 0.000 0.444 28 R N 1.270 121.778 120.500 0.012 0.000 2.073 28 R HA -0.023 4.318 4.340 0.002 0.000 0.234 28 R C 2.198 178.511 176.300 0.021 0.000 1.134 28 R CA 1.406 57.518 56.100 0.020 0.000 0.952 28 R CB -1.169 29.147 30.300 0.027 0.000 0.850 28 R HN 0.257 nan 8.270 nan 0.000 0.433 29 V N 1.238 121.166 119.914 0.024 0.000 2.332 29 V HA -0.241 3.880 4.120 0.002 0.000 0.248 29 V C 2.128 178.208 176.094 -0.023 0.000 1.055 29 V CA 2.326 64.642 62.300 0.027 0.000 1.038 29 V CB -0.532 31.328 31.823 0.061 0.000 0.651 29 V HN 0.448 nan 8.190 nan 0.000 0.450 30 E N -0.299 119.865 120.200 -0.061 0.000 2.058 30 E HA -0.284 4.067 4.350 0.002 0.000 0.194 30 E C 2.309 178.855 176.600 -0.089 0.000 0.997 30 E CA 1.472 57.806 56.400 -0.110 0.000 0.801 30 E CB -0.193 29.433 29.700 -0.124 0.000 0.746 30 E HN 0.657 nan 8.360 nan 0.000 0.450 31 E N 0.691 120.862 120.200 -0.049 0.000 2.070 31 E HA -0.235 4.116 4.350 0.002 0.000 0.197 31 E C 2.103 178.694 176.600 -0.016 0.000 1.004 31 E CA 1.165 57.550 56.400 -0.026 0.000 0.805 31 E CB -0.069 29.637 29.700 0.010 0.000 0.744 31 E HN 0.245 nan 8.360 nan 0.000 0.451 32 I N 0.645 121.224 120.570 0.016 0.000 2.202 32 I HA -0.281 3.890 4.170 0.002 0.000 0.242 32 I C 2.449 178.531 176.117 -0.060 0.000 1.091 32 I CA 0.926 62.252 61.300 0.042 0.000 1.368 32 I CB -0.229 37.821 38.000 0.084 0.000 1.058 32 I HN 0.162 nan 8.210 nan 0.000 0.410 33 I N 0.145 120.684 120.570 -0.051 0.000 2.264 33 I HA -0.369 3.802 4.170 0.002 0.000 0.248 33 I C 2.854 178.895 176.117 -0.125 0.000 1.111 33 I CA 1.102 62.361 61.300 -0.069 0.000 1.382 33 I CB -0.421 37.538 38.000 -0.068 0.000 1.060 33 I HN 0.494 nan 8.210 nan 0.000 0.418 34 C N 1.329 120.542 119.300 -0.146 0.000 2.413 34 C HA -0.128 4.333 4.460 0.002 0.000 0.276 34 C C 3.010 177.859 174.990 -0.236 0.000 1.248 34 C CA 1.323 60.243 59.018 -0.163 0.000 1.742 34 C CB -1.588 26.069 27.740 -0.139 0.000 2.017 34 C HN 0.631 nan 8.230 nan 0.000 0.481 35 G N 0.426 108.973 108.800 -0.421 0.000 2.440 35 G HA2 -0.143 3.818 3.960 0.002 0.000 0.218 35 G HA3 -0.143 3.818 3.960 0.002 0.000 0.218 35 G C 1.630 176.191 174.900 -0.565 0.000 1.154 35 G CA 1.067 45.612 45.100 -0.923 0.000 0.767 35 G HN 0.604 nan 8.290 nan 0.000 0.552 36 L N -0.104 120.916 121.223 -0.338 0.000 2.042 36 L HA -0.068 4.273 4.340 0.002 0.000 0.210 36 L C 2.860 179.670 176.870 -0.099 0.000 1.076 36 L CA 0.874 55.634 54.840 -0.134 0.000 0.749 36 L CB -0.364 41.661 42.059 -0.057 0.000 0.893 36 L HN 0.214 nan 8.230 nan 0.000 0.432 37 I N -0.488 120.015 120.570 -0.111 0.000 2.286 37 I HA -0.260 3.911 4.170 0.002 0.000 0.245 37 I C 2.586 178.659 176.117 -0.074 0.000 1.104 37 I CA 1.198 62.449 61.300 -0.082 0.000 1.397 37 I CB -0.209 37.742 38.000 -0.082 0.000 1.072 37 I HN 0.163 nan 8.210 nan 0.000 0.417 38 K N 0.619 120.963 120.400 -0.094 0.000 2.063 38 K HA -0.156 4.165 4.320 0.002 0.000 0.208 38 K C 2.078 178.656 176.600 -0.037 0.000 1.048 38 K CA 1.578 57.827 56.287 -0.064 0.000 0.928 38 K CB -0.416 32.041 32.500 -0.072 0.000 0.713 38 K HN 0.451 nan 8.250 nan 0.000 0.442 39 G N 0.237 109.014 108.800 -0.038 0.000 2.464 39 G HA2 0.128 4.089 3.960 0.002 0.000 0.217 39 G HA3 0.128 4.089 3.960 0.002 0.000 0.217 39 G C 0.670 175.567 174.900 -0.004 0.000 1.138 39 G CA 0.541 45.640 45.100 -0.002 0.000 0.793 39 G HN 0.561 nan 8.290 nan 0.000 0.539 40 G N -0.663 108.125 108.800 -0.021 0.000 2.698 40 G HA2 0.142 4.103 3.960 0.002 0.000 0.233 40 G HA3 0.142 4.103 3.960 0.002 0.000 0.233 40 G C 1.217 176.106 174.900 -0.018 0.000 1.352 40 G CA 0.699 45.784 45.100 -0.025 0.000 0.879 40 G HN 1.195 nan 8.290 nan 0.000 0.567 41 A N -0.858 121.951 122.820 -0.018 0.000 1.940 41 A HA 0.213 4.534 4.320 0.002 0.000 0.219 41 A C 3.049 180.650 177.584 0.029 0.000 1.176 41 A CA 3.710 55.752 52.037 0.007 0.000 0.631 41 A CB -1.056 17.979 19.000 0.058 0.000 0.814 41 A HN 2.474 nan 8.150 nan 0.000 0.446 42 A N -0.672 122.165 122.820 0.028 0.000 1.978 42 A HA -0.158 4.163 4.320 0.002 0.000 0.220 42 A C 2.014 179.614 177.584 0.027 0.000 1.170 42 A CA 1.916 53.969 52.037 0.028 0.000 0.636 42 A CB -0.301 18.713 19.000 0.023 0.000 0.810 42 A HN 0.550 nan 8.150 nan 0.000 0.448 43 K N -1.696 118.722 120.400 0.030 0.000 2.358 43 K HA 0.293 4.614 4.320 0.002 0.000 0.197 43 K C -0.287 176.342 176.600 0.049 0.000 1.025 43 K CA -0.363 55.948 56.287 0.039 0.000 1.104 43 K CB 0.226 32.755 32.500 0.047 0.000 0.855 43 K HN 0.362 nan 8.250 nan 0.000 0.531 44 L N 2.008 123.258 121.223 0.045 0.000 2.357 44 L HA 0.197 4.537 4.340 0.002 0.000 0.273 44 L C -0.617 176.299 176.870 0.077 0.000 1.080 44 L CA 0.178 55.053 54.840 0.058 0.000 0.803 44 L CB 0.938 43.020 42.059 0.038 0.000 1.174 44 L HN 0.128 nan 8.230 nan 0.000 0.443 45 Q N 3.813 123.678 119.800 0.108 0.000 2.511 45 Q HA 0.623 4.964 4.340 0.002 0.000 0.289 45 Q C -1.792 174.322 176.000 0.189 0.000 1.021 45 Q CA -0.996 54.899 55.803 0.153 0.000 0.785 45 Q CB 2.064 30.911 28.738 0.181 0.000 1.472 45 Q HN 0.411 nan 8.270 nan 0.000 0.411 46 I N 1.883 122.597 120.570 0.239 0.000 2.474 46 I HA 0.532 4.703 4.170 0.002 0.000 0.294 46 I C -0.481 175.862 176.117 0.376 0.000 1.005 46 I CA -0.979 60.483 61.300 0.271 0.000 1.113 46 I CB 1.495 39.638 38.000 0.238 0.000 1.289 46 I HN 0.705 nan 8.210 nan 0.000 0.436 47 I N 3.845 124.643 120.570 0.379 0.000 2.499 47 I HA 0.443 4.614 4.170 0.002 0.000 0.288 47 I C -0.272 176.089 176.117 0.408 0.000 1.048 47 I CA -0.268 61.314 61.300 0.470 0.000 1.062 47 I CB 2.407 40.669 38.000 0.437 0.000 1.238 47 I HN 0.524 nan 8.210 nan 0.000 0.426 48 T N 3.562 118.372 114.554 0.426 0.000 3.041 48 T HA 0.219 4.570 4.350 0.002 0.000 0.321 48 T C -1.091 173.788 174.700 0.299 0.000 1.184 48 T CA -0.516 61.782 62.100 0.330 0.000 1.050 48 T CB 1.823 70.877 68.868 0.311 0.000 1.159 48 T HN 0.561 nan 8.240 nan 0.000 0.469 49 D N 1.478 122.012 120.400 0.223 0.000 2.384 49 D HA 0.328 4.969 4.640 0.002 0.000 0.244 49 D C 0.267 176.681 176.300 0.190 0.000 1.251 49 D CA -0.488 53.616 54.000 0.174 0.000 0.961 49 D CB 0.765 41.630 40.800 0.109 0.000 1.116 49 D HN 0.413 nan 8.370 nan 0.000 0.484 50 F N 0.271 120.234 119.950 0.021 0.000 2.515 50 F HA 0.143 4.671 4.527 0.001 0.000 0.267 50 F C 0.909 176.682 175.800 -0.046 0.000 0.923 50 F CA -0.008 57.987 58.000 -0.008 0.000 1.107 50 F CB -0.154 38.834 39.000 -0.020 0.000 1.175 50 F HN 0.183 nan 8.300 nan 0.000 0.742 54 L N 2.338 123.249 121.223 -0.519 0.000 2.477 54 L HA 0.347 4.688 4.340 0.002 0.000 0.220 54 L C 1.079 177.604 176.870 -0.575 0.000 1.106 54 L CA 0.393 54.925 54.840 -0.512 0.000 0.851 54 L CB 0.062 41.933 42.059 -0.313 0.000 0.994 54 L HN 0.340 nan 8.230 nan 0.000 0.462 55 S N -0.440 114.827 115.700 -0.721 0.000 2.638 55 S HA 0.497 4.968 4.470 0.002 0.000 0.298 55 S C -0.009 174.373 174.600 -0.364 0.000 1.111 55 S CA -0.885 56.986 58.200 -0.548 0.000 1.027 55 S CB 1.781 64.614 63.200 -0.613 0.000 1.064 55 S HN 0.071 nan 8.310 nan 0.000 0.525 56 R N 0.284 120.633 120.500 -0.251 0.000 2.490 56 R HA 0.258 4.599 4.340 0.002 0.000 0.280 56 R C 0.372 176.630 176.300 -0.071 0.000 1.077 56 R CA -0.271 55.747 56.100 -0.137 0.000 1.065 56 R CB 0.261 30.507 30.300 -0.090 0.000 1.003 56 R HN 0.790 nan 8.270 nan 0.000 0.470 57 F N 1.152 121.024 119.950 -0.131 0.000 2.187 57 F HA -0.037 4.491 4.527 0.001 0.000 0.295 57 F C 0.585 176.358 175.800 -0.046 0.000 1.091 57 F CA 0.796 58.742 58.000 -0.088 0.000 1.308 57 F CB 0.445 39.401 39.000 -0.072 0.000 1.030 57 F HN 0.504 nan 8.300 nan 0.000 0.487 58 S N -2.204 113.559 115.700 0.104 0.000 2.550 58 S HA 0.340 4.811 4.470 0.002 0.000 0.270 58 S C -0.676 174.023 174.600 0.165 0.000 1.145 58 S CA -0.695 57.535 58.200 0.050 0.000 0.852 58 S CB 1.636 64.867 63.200 0.053 0.000 1.119 58 S HN 0.212 nan 8.310 nan 0.000 0.465 59 Y N 2.397 122.678 120.300 -0.032 0.000 2.917 59 Y HA 0.477 5.028 4.550 0.002 0.000 0.177 59 Y C 0.152 176.048 175.900 -0.008 0.000 0.935 59 Y CA 0.722 58.812 58.100 -0.018 0.000 1.653 59 Y CB -0.040 38.403 38.460 -0.028 0.000 1.223 59 Y HN 0.979 nan 8.280 nan 0.000 0.443 60 N N -0.017 118.598 118.700 -0.142 0.000 2.685 60 N HA 0.341 5.082 4.740 0.002 0.000 0.252 60 N C -0.916 174.534 175.510 -0.100 0.000 1.261 60 N CA -0.302 52.609 53.050 -0.233 0.000 0.768 60 N CB 0.957 39.160 38.487 -0.472 0.000 1.304 60 N HN 0.453 nan 8.380 nan 0.000 0.536 61 G N 1.778 110.545 108.800 -0.056 0.000 4.126 61 G HA2 0.206 4.167 3.960 0.002 0.000 0.282 61 G HA3 0.206 4.167 3.960 0.002 0.000 0.282 61 G C -0.318 174.575 174.900 -0.012 0.000 1.221 61 G CA -0.327 44.748 45.100 -0.042 0.000 1.527 61 G HN 0.241 nan 8.290 nan 0.000 0.612 62 K N 0.317 120.722 120.400 0.010 0.000 2.267 62 K HA 0.468 4.789 4.320 0.002 0.000 0.246 62 K C -0.278 176.305 176.600 -0.027 0.000 0.954 62 K CA -1.319 54.968 56.287 0.000 0.000 0.824 62 K CB 2.023 34.528 32.500 0.008 0.000 1.167 62 K HN 0.264 nan 8.250 nan 0.000 0.431 63 R N 1.166 121.608 120.500 -0.096 0.000 2.316 63 R HA 0.166 4.507 4.340 0.002 0.000 0.314 63 R C -0.696 175.488 176.300 -0.194 0.000 1.069 63 R CA 0.094 56.061 56.100 -0.220 0.000 0.959 63 R CB -0.254 29.906 30.300 -0.233 0.000 0.987 63 R HN 0.527 nan 8.270 nan 0.000 0.446 64 C N 7.039 126.198 119.300 -0.234 0.000 2.459 64 C HA 0.511 4.972 4.460 0.002 0.000 0.374 64 C C -1.828 173.051 174.990 -0.184 0.000 1.241 64 C CA -1.088 57.827 59.018 -0.171 0.000 2.352 64 C CB 0.833 28.482 27.740 -0.153 0.000 2.490 64 C HN 0.743 nan 8.230 nan 0.000 0.583 65 P HA 0.220 nan 4.420 nan 0.000 0.279 65 P C -0.163 177.089 177.300 -0.079 0.000 1.239 65 P CA 0.209 63.251 63.100 -0.098 0.000 0.789 65 P CB 0.589 32.250 31.700 -0.066 0.000 0.933 66 T N -0.619 113.898 114.554 -0.061 0.000 2.828 66 T HA 0.070 4.421 4.350 0.002 0.000 0.290 66 T C 1.483 176.196 174.700 0.021 0.000 1.019 66 T CA -0.453 61.640 62.100 -0.011 0.000 1.031 66 T CB -0.270 68.585 68.868 -0.021 0.000 1.001 66 T HN 0.459 nan 8.240 nan 0.000 0.531 67 C N 0.847 120.182 119.300 0.059 0.000 2.369 67 C HA -0.173 4.287 4.460 0.002 0.000 0.273 67 C C 2.589 177.576 174.990 -0.004 0.000 1.172 67 C CA 1.413 60.439 59.018 0.012 0.000 1.791 67 C CB -1.893 25.833 27.740 -0.023 0.000 2.086 67 C HN 1.026 nan 8.230 nan 0.000 0.459 68 H N 0.676 119.704 119.070 -0.071 0.000 2.353 68 H HA -0.081 4.476 4.556 0.001 0.000 0.300 68 H C 1.976 177.263 175.328 -0.067 0.000 1.090 68 H CA 1.905 57.906 56.048 -0.080 0.000 1.327 68 H CB -0.541 29.129 29.762 -0.154 0.000 1.383 68 H HN 0.632 nan 8.280 nan 0.000 0.508 69 N N -0.019 118.735 118.700 0.090 0.000 2.223 69 N HA -0.114 4.627 4.740 0.002 0.000 0.185 69 N C 2.105 177.616 175.510 0.001 0.000 1.016 69 N CA 0.876 53.947 53.050 0.035 0.000 0.863 69 N CB 0.083 38.559 38.487 -0.018 0.000 0.983 69 N HN 0.298 nan 8.380 nan 0.000 0.429 70 I N 0.951 121.511 120.570 -0.018 0.000 2.208 70 I HA -0.255 3.916 4.170 0.002 0.000 0.245 70 I C 1.796 177.890 176.117 -0.038 0.000 1.097 70 I CA 0.863 62.143 61.300 -0.033 0.000 1.363 70 I CB -0.168 37.807 38.000 -0.041 0.000 1.051 70 I HN 0.185 nan 8.210 nan 0.000 0.413 71 I N 0.224 120.761 120.570 -0.056 0.000 2.277 71 I HA -0.206 3.965 4.170 0.002 0.000 0.243 71 I C 2.138 178.237 176.117 -0.031 0.000 1.094 71 I CA 1.305 62.568 61.300 -0.061 0.000 1.393 71 I CB -1.505 36.424 38.000 -0.118 0.000 1.078 71 I HN 0.211 nan 8.210 nan 0.000 0.417 72 D N 1.626 122.021 120.400 -0.008 0.000 2.157 72 D HA -0.227 4.414 4.640 0.002 0.000 0.191 72 D C 1.583 177.892 176.300 0.015 0.000 1.004 72 D CA 1.473 55.495 54.000 0.036 0.000 0.854 72 D CB -0.389 40.459 40.800 0.080 0.000 0.936 72 D HN 0.330 nan 8.370 nan 0.000 0.446 73 N N -0.124 118.577 118.700 0.002 0.000 2.336 73 N HA 0.014 4.755 4.740 0.002 0.000 0.189 73 N C 0.589 176.093 175.510 -0.009 0.000 1.113 73 N CA -0.002 53.045 53.050 -0.005 0.000 0.858 73 N CB -0.000 38.478 38.487 -0.013 0.000 0.970 73 N HN 0.376 nan 8.380 nan 0.000 0.471 74 C N 1.071 120.365 119.300 -0.011 0.000 2.470 74 C HA 0.297 4.758 4.460 0.002 0.000 0.350 74 C C 1.968 176.954 174.990 -0.008 0.000 1.341 74 C CA -0.886 58.124 59.018 -0.013 0.000 2.440 74 C CB 0.805 28.534 27.740 -0.018 0.000 2.295 74 C HN 0.420 nan 8.230 nan 0.000 0.645 75 K N 0.585 120.979 120.400 -0.009 0.000 2.442 75 K HA 0.008 4.329 4.320 0.002 0.000 0.198 75 K C 1.273 177.871 176.600 -0.003 0.000 1.042 75 K CA 1.215 57.499 56.287 -0.006 0.000 0.958 75 K CB -0.381 32.114 32.500 -0.008 0.000 0.766 75 K HN 0.759 nan 8.250 nan 0.000 0.474 76 L N 1.408 122.629 121.223 -0.004 0.000 2.558 76 L HA 0.104 4.444 4.340 0.002 0.000 0.225 76 L C 0.100 176.972 176.870 0.005 0.000 1.128 76 L CA -0.183 54.657 54.840 -0.000 0.000 0.868 76 L CB 0.626 42.684 42.059 -0.001 0.000 1.006 76 L HN -0.035 nan 8.230 nan 0.000 0.454 77 V N -0.307 119.611 119.914 0.005 0.000 2.459 77 V HA 0.218 4.339 4.120 0.002 0.000 0.295 77 V C 0.450 176.551 176.094 0.012 0.000 1.029 77 V CA -0.789 61.518 62.300 0.011 0.000 0.874 77 V CB 1.680 33.511 31.823 0.013 0.000 0.985 77 V HN 0.252 nan 8.190 nan 0.000 0.438 78 T N 0.080 114.643 114.554 0.016 0.000 2.898 78 T HA 0.123 4.474 4.350 0.002 0.000 0.301 78 T C 0.810 175.519 174.700 0.016 0.000 1.049 78 T CA -0.423 61.686 62.100 0.014 0.000 1.095 78 T CB 0.854 69.732 68.868 0.016 0.000 0.976 78 T HN 0.580 nan 8.240 nan 0.000 0.539 79 D N 0.560 120.967 120.400 0.012 0.000 2.158 79 D HA -0.100 4.541 4.640 0.002 0.000 0.197 79 D C 1.868 178.177 176.300 0.016 0.000 0.995 79 D CA 1.301 55.308 54.000 0.012 0.000 0.846 79 D CB -0.168 40.637 40.800 0.008 0.000 0.941 79 D HN 0.811 nan 8.370 nan 0.000 0.456 80 E N 0.099 120.309 120.200 0.017 0.000 2.072 80 E HA -0.123 4.228 4.350 0.002 0.000 0.191 80 E C 2.042 178.658 176.600 0.027 0.000 0.985 80 E CA 0.608 57.020 56.400 0.020 0.000 0.801 80 E CB -0.684 29.027 29.700 0.019 0.000 0.750 80 E HN 0.277 nan 8.360 nan 0.000 0.452 81 C N 0.468 119.786 119.300 0.030 0.000 2.425 81 C HA -0.015 4.446 4.460 0.002 0.000 0.277 81 C C 2.588 177.605 174.990 0.046 0.000 1.280 81 C CA 1.089 60.131 59.018 0.040 0.000 1.744 81 C CB -0.888 26.877 27.740 0.041 0.000 1.989 81 C HN 0.387 nan 8.230 nan 0.000 0.491 82 R N -0.181 120.341 120.500 0.037 0.000 2.115 82 R HA -0.074 4.267 4.340 0.002 0.000 0.230 82 R C 2.631 178.951 176.300 0.034 0.000 1.111 82 R CA 1.126 57.248 56.100 0.037 0.000 0.976 82 R CB -0.434 29.880 30.300 0.025 0.000 0.870 82 R HN 0.580 nan 8.270 nan 0.000 0.445 83 R N 1.304 121.821 120.500 0.027 0.000 2.081 83 R HA -0.127 4.214 4.340 0.002 0.000 0.235 83 R C 1.764 178.083 176.300 0.031 0.000 1.131 83 R CA 1.538 57.652 56.100 0.023 0.000 0.960 83 R CB 0.084 30.394 30.300 0.018 0.000 0.856 83 R HN 0.108 nan 8.270 nan 0.000 0.436 84 K N 0.271 120.695 120.400 0.040 0.000 2.057 84 K HA -0.117 4.204 4.320 0.002 0.000 0.206 84 K C 2.177 178.819 176.600 0.070 0.000 1.050 84 K CA 1.236 57.554 56.287 0.052 0.000 0.935 84 K CB -0.148 32.386 32.500 0.057 0.000 0.715 84 K HN 0.196 nan 8.250 nan 0.000 0.439 85 L N 0.807 122.077 121.223 0.078 0.000 2.083 85 L HA -0.198 4.143 4.340 0.002 0.000 0.209 85 L C 2.421 179.349 176.870 0.097 0.000 1.083 85 L CA 0.563 55.465 54.840 0.104 0.000 0.752 85 L CB -0.387 41.736 42.059 0.106 0.000 0.899 85 L HN 0.148 nan 8.230 nan 0.000 0.433 86 L N -0.510 120.749 121.223 0.059 0.000 2.056 86 L HA -0.207 4.134 4.340 0.002 0.000 0.207 86 L C 2.532 179.414 176.870 0.020 0.000 1.078 86 L CA 1.699 56.560 54.840 0.035 0.000 0.749 86 L CB -0.475 41.593 42.059 0.015 0.000 0.901 86 L HN 0.217 nan 8.230 nan 0.000 0.433 87 Q N -0.672 119.139 119.800 0.020 0.000 2.096 87 Q HA -0.216 4.125 4.340 0.002 0.000 0.204 87 Q C 2.328 178.322 176.000 -0.010 0.000 0.982 87 Q CA 2.017 57.819 55.803 -0.000 0.000 0.850 87 Q CB -0.314 28.429 28.738 0.008 0.000 0.901 87 Q HN 0.532 nan 8.270 nan 0.000 0.422 88 L N 0.722 121.972 121.223 0.045 0.000 2.042 88 L HA -0.243 4.098 4.340 0.002 0.000 0.210 88 L C 2.652 179.448 176.870 -0.123 0.000 1.076 88 L CA 1.192 56.078 54.840 0.077 0.000 0.749 88 L CB -0.465 41.718 42.059 0.206 0.000 0.893 88 L HN 0.209 nan 8.230 nan 0.000 0.432 89 K N 0.541 120.918 120.400 -0.038 0.000 2.057 89 K HA -0.190 4.131 4.320 0.002 0.000 0.206 89 K C 1.833 178.308 176.600 -0.210 0.000 1.050 89 K CA 1.555 57.781 56.287 -0.101 0.000 0.935 89 K CB -0.007 32.573 32.500 0.133 0.000 0.715 89 K HN 0.419 nan 8.250 nan 0.000 0.439 90 E N 0.563 120.694 120.200 -0.115 0.000 2.077 90 E HA -0.231 4.120 4.350 0.002 0.000 0.193 90 E C 2.160 178.673 176.600 -0.146 0.000 0.989 90 E CA 1.543 57.890 56.400 -0.088 0.000 0.800 90 E CB -0.046 29.617 29.700 -0.060 0.000 0.746 90 E HN 0.532 nan 8.360 nan 0.000 0.452 91 Q N -0.263 119.399 119.800 -0.230 0.000 2.212 91 Q HA -0.117 4.224 4.340 0.002 0.000 0.199 91 Q C 1.414 177.125 176.000 -0.482 0.000 0.950 91 Q CA 1.045 56.651 55.803 -0.327 0.000 0.863 91 Q CB -0.155 28.372 28.738 -0.351 0.000 0.944 91 Q HN 0.327 nan 8.270 nan 0.000 0.465 92 Y N -0.645 119.336 120.300 -0.531 0.000 2.448 92 Y HA -0.026 4.525 4.550 0.002 0.000 0.289 92 Y C 1.969 177.467 175.900 -0.670 0.000 1.114 92 Y CA 0.577 58.262 58.100 -0.691 0.000 1.235 92 Y CB -0.078 37.674 38.460 -1.179 0.000 1.045 92 Y HN 0.208 nan 8.280 nan 0.000 0.554 93 Y N 0.332 120.227 120.300 -0.675 0.000 2.242 93 Y HA -0.133 4.418 4.550 0.001 0.000 0.291 93 Y C 2.357 178.173 175.900 -0.139 0.000 1.137 93 Y CA 0.968 58.884 58.100 -0.307 0.000 1.181 93 Y CB -0.438 37.923 38.460 -0.166 0.000 0.989 93 Y HN 0.040 nan 8.280 nan 0.000 0.527 94 A N 0.478 123.198 122.820 -0.167 0.000 1.978 94 A HA -0.182 4.139 4.320 0.002 0.000 0.220 94 A C 2.106 179.546 177.584 -0.240 0.000 1.170 94 A CA 1.886 53.806 52.037 -0.194 0.000 0.636 94 A CB -0.851 18.069 19.000 -0.134 0.000 0.810 94 A HN 0.491 nan 8.150 nan 0.000 0.448 95 I N -0.315 120.100 120.570 -0.258 0.000 2.162 95 I HA -0.194 3.977 4.170 0.002 0.000 0.238 95 I C 2.418 178.428 176.117 -0.179 0.000 1.076 95 I CA 1.708 62.830 61.300 -0.296 0.000 1.353 95 I CB -1.565 36.180 38.000 -0.424 0.000 1.063 95 I HN 0.590 nan 8.210 nan 0.000 0.408 96 E N 1.027 121.182 120.200 -0.075 0.000 2.136 96 E HA -0.229 4.122 4.350 0.002 0.000 0.202 96 E C 1.729 178.321 176.600 -0.014 0.000 1.019 96 E CA 2.332 58.778 56.400 0.076 0.000 0.819 96 E CB 0.104 29.864 29.700 0.100 0.000 0.739 96 E HN 0.393 nan 8.360 nan 0.000 0.458 97 V N -1.403 118.361 119.914 -0.249 0.000 3.444 97 V HA 0.160 4.281 4.120 0.002 0.000 0.308 97 V C 0.334 176.345 176.094 -0.139 0.000 1.371 97 V CA -0.130 62.037 62.300 -0.221 0.000 1.141 97 V CB 0.173 31.741 31.823 -0.425 0.000 1.037 97 V HN 0.048 nan 8.190 nan 0.000 0.433 98 D N 3.198 123.520 120.400 -0.130 0.000 2.358 98 D HA 0.179 4.819 4.640 0.002 0.000 0.258 98 D C -1.301 174.956 176.300 -0.071 0.000 1.223 98 D CA -1.218 52.716 54.000 -0.110 0.000 0.886 98 D CB 2.189 42.902 40.800 -0.145 0.000 1.120 98 D HN 0.271 nan 8.370 nan 0.000 0.482 99 P HA -0.055 nan 4.420 nan 0.000 0.229 99 P C 1.371 178.650 177.300 -0.034 0.000 1.160 99 P CA 0.192 63.272 63.100 -0.032 0.000 0.777 99 P CB 0.616 32.303 31.700 -0.022 0.000 0.814 100 V N -0.578 119.311 119.914 -0.043 0.000 2.500 100 V HA -0.054 4.066 4.120 0.002 0.000 0.243 100 V C 1.348 177.417 176.094 -0.041 0.000 1.039 100 V CA 0.642 62.920 62.300 -0.037 0.000 1.053 100 V CB -0.733 31.069 31.823 -0.035 0.000 0.695 100 V HN -0.023 nan 8.190 nan 0.000 0.463 101 L N 1.672 122.860 121.223 -0.058 0.000 2.453 101 L HA 0.189 4.530 4.340 0.002 0.000 0.272 101 L C 1.033 177.865 176.870 -0.063 0.000 1.182 101 L CA 0.802 55.607 54.840 -0.058 0.000 0.858 101 L CB 0.294 42.296 42.059 -0.096 0.000 1.120 101 L HN 0.387 nan 8.230 nan 0.000 0.474 102 T N -0.450 114.073 114.554 -0.050 0.000 2.860 102 T HA 0.134 4.485 4.350 0.002 0.000 0.299 102 T C 1.269 175.899 174.700 -0.117 0.000 1.045 102 T CA -0.215 61.845 62.100 -0.067 0.000 1.071 102 T CB 0.943 69.783 68.868 -0.047 0.000 0.985 102 T HN 0.396 nan 8.240 nan 0.000 0.537 103 V N 1.551 121.359 119.914 -0.177 0.000 2.392 103 V HA -0.163 3.958 4.120 0.002 0.000 0.249 103 V C 2.336 178.346 176.094 -0.140 0.000 1.059 103 V CA 2.391 64.466 62.300 -0.375 0.000 1.051 103 V CB -0.985 30.600 31.823 -0.396 0.000 0.658 103 V HN 0.980 nan 8.190 nan 0.000 0.455 104 E N 0.172 120.359 120.200 -0.023 0.000 2.072 104 E HA -0.202 4.149 4.350 0.002 0.000 0.191 104 E C 2.111 178.764 176.600 0.088 0.000 0.985 104 E CA 1.583 57.985 56.400 0.003 0.000 0.801 104 E CB -0.316 29.315 29.700 -0.115 0.000 0.750 104 E HN 0.726 nan 8.360 nan 0.000 0.452 105 E N 0.763 121.001 120.200 0.064 0.000 2.209 105 E HA -0.204 4.147 4.350 0.002 0.000 0.196 105 E C 1.655 178.417 176.600 0.271 0.000 0.993 105 E CA 1.029 57.512 56.400 0.137 0.000 0.819 105 E CB -0.047 29.707 29.700 0.090 0.000 0.745 105 E HN 0.181 nan 8.360 nan 0.000 0.477 106 K N -0.371 120.147 120.400 0.196 0.000 2.296 106 K HA -0.032 4.288 4.320 0.002 0.000 0.200 106 K C 1.589 178.454 176.600 0.442 0.000 1.048 106 K CA 0.296 56.744 56.287 0.268 0.000 0.966 106 K CB 0.006 32.544 32.500 0.064 0.000 0.754 106 K HN 0.020 nan 8.250 nan 0.000 0.466 107 F N 2.092 122.161 119.950 0.198 0.000 2.065 107 F HA -0.202 4.326 4.527 0.001 0.000 0.298 107 F C -0.707 175.152 175.800 0.098 0.000 1.112 107 F CA 1.407 59.517 58.000 0.183 0.000 1.212 107 F CB -1.321 37.789 39.000 0.183 0.000 0.975 107 F HN 0.076 nan 8.300 nan 0.000 0.476 108 P HA -0.197 nan 4.420 nan 0.000 0.216 108 P C 0.438 177.811 177.300 0.121 0.000 1.150 108 P CA 1.404 64.594 63.100 0.150 0.000 0.837 108 P CB -0.304 31.425 31.700 0.047 0.000 0.786 112 E N 0.021 120.186 120.200 -0.057 0.000 2.058 112 E HA -0.266 4.085 4.350 0.002 0.000 0.194 112 E C 1.768 178.218 176.600 -0.249 0.000 0.997 112 E CA 2.202 58.541 56.400 -0.101 0.000 0.801 112 E CB -0.086 29.601 29.700 -0.022 0.000 0.746 112 E HN 0.680 nan 8.360 nan 0.000 0.450 113 W N 0.863 121.722 121.300 -0.735 0.000 2.332 113 W HA -0.230 4.431 4.660 0.002 0.000 0.321 113 W C 1.772 178.041 176.519 -0.416 0.000 1.219 113 W CA 1.402 58.273 57.345 -0.789 0.000 1.277 113 W CB -0.987 28.043 29.460 -0.717 0.000 1.161 113 W HN 0.115 nan 8.180 nan 0.000 0.476 114 Y N 0.498 120.512 120.300 -0.478 0.000 2.224 114 Y HA -0.210 4.341 4.550 0.002 0.000 0.289 114 Y C 2.783 178.269 175.900 -0.691 0.000 1.146 114 Y CA 2.331 59.972 58.100 -0.764 0.000 1.182 114 Y CB -1.305 36.736 38.460 -0.698 0.000 0.983 114 Y HN -0.157 nan 8.280 nan 0.000 0.524 115 T N -0.215 114.231 114.554 -0.180 0.000 2.737 115 T HA -0.162 4.189 4.350 0.002 0.000 0.265 115 T C 1.860 176.550 174.700 -0.018 0.000 1.038 115 T CA 1.563 63.623 62.100 -0.067 0.000 1.144 115 T CB -0.157 68.707 68.868 -0.007 0.000 0.866 115 T HN 0.264 nan 8.240 nan 0.000 0.434 116 K N 1.182 121.569 120.400 -0.021 0.000 2.057 116 K HA -0.071 4.250 4.320 0.002 0.000 0.206 116 K C 2.833 179.472 176.600 0.065 0.000 1.050 116 K CA 1.576 57.889 56.287 0.042 0.000 0.935 116 K CB -0.157 32.384 32.500 0.068 0.000 0.715 116 K HN 0.397 nan 8.250 nan 0.000 0.439 117 S N 0.042 115.752 115.700 0.016 0.000 2.377 117 S HA -0.130 4.341 4.470 0.002 0.000 0.223 117 S C 1.791 176.505 174.600 0.189 0.000 1.030 117 S CA 0.773 59.013 58.200 0.066 0.000 0.970 117 S CB -0.583 62.554 63.200 -0.106 0.000 0.830 117 S HN 0.380 nan 8.310 nan 0.000 0.473 118 H N 1.167 120.263 119.070 0.045 0.000 2.353 118 H HA -0.024 4.533 4.556 0.002 0.000 0.298 118 H C 2.542 177.934 175.328 0.105 0.000 1.103 118 H CA 0.745 56.804 56.048 0.020 0.000 1.293 118 H CB -0.591 29.036 29.762 -0.226 0.000 1.372 118 H HN 0.597 nan 8.280 nan 0.000 0.501 119 G N 0.776 109.700 108.800 0.207 0.000 2.442 119 G HA2 -0.223 3.738 3.960 0.002 0.000 0.219 119 G HA3 -0.223 3.738 3.960 0.002 0.000 0.219 119 G C 1.660 176.632 174.900 0.121 0.000 1.141 119 G CA 0.679 45.869 45.100 0.149 0.000 0.763 119 G HN 0.235 nan 8.290 nan 0.000 0.554 120 L N -0.179 121.116 121.223 0.119 0.000 2.083 120 L HA 0.024 4.365 4.340 0.002 0.000 0.209 120 L C 2.818 179.743 176.870 0.092 0.000 1.083 120 L CA 0.503 55.403 54.840 0.099 0.000 0.752 120 L CB -0.304 41.816 42.059 0.102 0.000 0.899 120 L HN 0.203 nan 8.230 nan 0.000 0.433 121 L N -0.686 120.604 121.223 0.112 0.000 2.179 121 L HA -0.133 4.208 4.340 0.002 0.000 0.208 121 L C 2.411 179.318 176.870 0.062 0.000 1.096 121 L CA 0.867 55.752 54.840 0.076 0.000 0.779 121 L CB -0.272 41.821 42.059 0.057 0.000 0.922 121 L HN 0.203 nan 8.230 nan 0.000 0.443 122 I N -0.031 120.592 120.570 0.088 0.000 2.361 122 I HA -0.263 3.908 4.170 0.002 0.000 0.251 122 I C 2.350 178.490 176.117 0.038 0.000 1.133 122 I CA 1.253 62.583 61.300 0.050 0.000 1.413 122 I CB -0.216 37.825 38.000 0.070 0.000 1.073 122 I HN 0.249 nan 8.210 nan 0.000 0.424 123 E N 0.270 120.500 120.200 0.050 0.000 2.072 123 E HA -0.214 4.137 4.350 0.002 0.000 0.191 123 E C 2.141 178.760 176.600 0.032 0.000 0.985 123 E CA 0.783 57.208 56.400 0.041 0.000 0.801 123 E CB 0.017 29.745 29.700 0.046 0.000 0.750 123 E HN 0.414 nan 8.360 nan 0.000 0.452 124 Q N -0.527 119.293 119.800 0.033 0.000 2.364 124 Q HA -0.050 4.291 4.340 0.002 0.000 0.209 124 Q C 0.750 176.762 176.000 0.020 0.000 0.977 124 Q CA 1.096 56.914 55.803 0.025 0.000 0.885 124 Q CB 0.142 28.895 28.738 0.024 0.000 0.941 124 Q HN 0.370 nan 8.270 nan 0.000 0.464 125 G N 1.771 110.583 108.800 0.020 0.000 2.623 125 G HA2 -0.174 3.787 3.960 0.002 0.000 0.281 125 G HA3 -0.174 3.787 3.960 0.002 0.000 0.281 125 G C -0.330 174.585 174.900 0.024 0.000 1.087 125 G CA -0.284 44.828 45.100 0.021 0.000 1.244 125 G HN 0.160 nan 8.290 nan 0.000 0.544 126 I N 1.824 122.413 120.570 0.030 0.000 2.291 126 I HA 0.291 4.462 4.170 0.002 0.000 0.290 126 I C -1.972 174.207 176.117 0.104 0.000 1.050 126 I CA -3.030 58.298 61.300 0.046 0.000 1.245 126 I CB 0.622 38.639 38.000 0.029 0.000 1.405 126 I HN 0.021 nan 8.210 nan 0.000 0.478 127 P HA 0.216 nan 4.420 nan 0.000 0.280 127 P C 0.798 178.074 177.300 -0.040 0.000 1.244 127 P CA -0.518 62.593 63.100 0.019 0.000 0.784 127 P CB 1.279 32.964 31.700 -0.024 0.000 0.913 128 K N 3.202 123.444 120.400 -0.262 0.000 2.063 128 K HA -0.222 4.099 4.320 0.002 0.000 0.208 128 K C 1.741 178.193 176.600 -0.247 0.000 1.048 128 K CA 1.788 57.784 56.287 -0.485 0.000 0.928 128 K CB -0.590 31.218 32.500 -1.153 0.000 0.713 128 K HN 0.471 nan 8.250 nan 0.000 0.442 129 A N 1.247 123.948 122.820 -0.198 0.000 2.032 129 A HA -0.160 4.161 4.320 0.002 0.000 0.221 129 A C 1.714 179.246 177.584 -0.087 0.000 1.165 129 A CA 1.516 53.476 52.037 -0.129 0.000 0.645 129 A CB -0.229 18.710 19.000 -0.102 0.000 0.807 129 A HN 0.203 nan 8.150 nan 0.000 0.453 130 K N -0.509 119.848 120.400 -0.071 0.000 2.379 130 K HA 0.242 4.563 4.320 0.002 0.000 0.194 130 K C 1.617 178.193 176.600 -0.041 0.000 1.031 130 K CA 0.134 56.393 56.287 -0.046 0.000 1.037 130 K CB -0.188 32.294 32.500 -0.031 0.000 0.824 130 K HN 0.542 nan 8.250 nan 0.000 0.516 131 L N 0.977 122.172 121.223 -0.046 0.000 2.046 131 L HA -0.207 4.134 4.340 0.002 0.000 0.208 131 L C 2.593 179.437 176.870 -0.042 0.000 1.077 131 L CA 1.384 56.202 54.840 -0.038 0.000 0.747 131 L CB -0.530 41.511 42.059 -0.030 0.000 0.896 131 L HN 0.157 nan 8.230 nan 0.000 0.432 132 K N 0.985 121.357 120.400 -0.046 0.000 2.015 132 K HA -0.293 4.028 4.320 0.002 0.000 0.216 132 K C 2.055 178.633 176.600 -0.037 0.000 1.052 132 K CA 2.416 58.678 56.287 -0.041 0.000 0.937 132 K CB -0.217 32.258 32.500 -0.041 0.000 0.719 132 K HN 0.525 nan 8.250 nan 0.000 0.446 133 E N 0.388 120.567 120.200 -0.035 0.000 2.106 133 E HA -0.203 4.148 4.350 0.002 0.000 0.192 133 E C 2.144 178.727 176.600 -0.029 0.000 0.984 133 E CA 1.431 57.813 56.400 -0.030 0.000 0.806 133 E CB -0.377 29.307 29.700 -0.027 0.000 0.750 133 E HN 0.476 nan 8.360 nan 0.000 0.458 134 I N 1.277 121.829 120.570 -0.031 0.000 2.163 134 I HA -0.258 3.913 4.170 0.002 0.000 0.243 134 I C 2.487 178.583 176.117 -0.036 0.000 1.085 134 I CA 0.948 62.229 61.300 -0.031 0.000 1.347 134 I CB -0.104 37.877 38.000 -0.030 0.000 1.044 134 I HN 0.059 nan 8.210 nan 0.000 0.408 135 V N 0.830 120.719 119.914 -0.041 0.000 2.307 135 V HA -0.285 3.836 4.120 0.002 0.000 0.245 135 V C 2.675 178.743 176.094 -0.044 0.000 1.045 135 V CA 1.967 64.239 62.300 -0.048 0.000 1.024 135 V CB -1.008 30.781 31.823 -0.057 0.000 0.651 135 V HN 0.502 nan 8.190 nan 0.000 0.449 136 A N -0.092 122.704 122.820 -0.038 0.000 1.978 136 A HA -0.247 4.073 4.320 0.002 0.000 0.220 136 A C 1.829 179.395 177.584 -0.030 0.000 1.170 136 A CA 2.116 54.133 52.037 -0.033 0.000 0.636 136 A CB -0.548 18.435 19.000 -0.027 0.000 0.810 136 A HN 0.558 nan 8.150 nan 0.000 0.448 137 D N -0.252 120.131 120.400 -0.028 0.000 2.355 137 D HA 0.053 4.694 4.640 0.002 0.000 0.218 137 D C 1.274 177.557 176.300 -0.027 0.000 1.004 137 D CA 0.831 54.817 54.000 -0.024 0.000 0.880 137 D CB -0.033 40.754 40.800 -0.021 0.000 0.911 137 D HN 0.533 nan 8.370 nan 0.000 0.528 138 S N -0.236 115.443 115.700 -0.035 0.000 2.655 138 S HA 0.171 4.642 4.470 0.002 0.000 0.265 138 S C 0.439 175.012 174.600 -0.045 0.000 1.240 138 S CA -0.633 57.544 58.200 -0.039 0.000 0.986 138 S CB 1.414 64.588 63.200 -0.043 0.000 0.985 138 S HN -0.199 nan 8.310 nan 0.000 0.562 139 D N 0.610 120.981 120.400 -0.049 0.000 2.460 139 D HA 0.256 4.896 4.640 0.002 0.000 0.229 139 D C 0.491 176.736 176.300 -0.092 0.000 1.170 139 D CA -0.136 53.829 54.000 -0.058 0.000 0.827 139 D CB 0.092 40.867 40.800 -0.041 0.000 0.973 139 D HN 0.306 nan 8.370 nan 0.000 0.496 143 K N 1.195 121.516 120.400 -0.131 0.000 2.469 143 K HA 0.017 4.338 4.320 0.002 0.000 0.274 143 K C 0.032 176.722 176.600 0.150 0.000 0.983 143 K CA 0.097 56.355 56.287 -0.047 0.000 0.974 143 K CB 0.501 32.903 32.500 -0.163 0.000 0.913 143 K HN 0.513 nan 8.250 nan 0.000 0.493 144 E N 0.558 120.831 120.200 0.121 0.000 2.652 144 E HA -0.121 4.230 4.350 0.002 0.000 0.255 144 E C 0.636 177.302 176.600 0.109 0.000 0.952 144 E CA 0.994 57.476 56.400 0.137 0.000 0.947 144 E CB -0.027 29.737 29.700 0.107 0.000 0.912 144 E HN 0.759 nan 8.360 nan 0.000 0.489 145 G N 3.602 112.449 108.800 0.079 0.000 2.159 145 G HA2 -0.351 3.610 3.960 0.002 0.000 0.227 145 G HA3 -0.351 3.610 3.960 0.002 0.000 0.227 145 G C 0.357 175.321 174.900 0.106 0.000 0.986 145 G CA 0.409 45.542 45.100 0.056 0.000 0.651 145 G HN 0.769 nan 8.290 nan 0.000 0.523 146 Y N 0.442 120.837 120.300 0.158 0.000 2.293 146 Y HA 0.281 4.832 4.550 0.002 0.000 0.291 146 Y C 2.108 178.289 175.900 0.467 0.000 1.137 146 Y CA 1.664 59.947 58.100 0.305 0.000 1.202 146 Y CB -0.389 38.254 38.460 0.305 0.000 0.990 146 Y HN 0.319 nan 8.280 nan 0.000 0.537 147 E N 0.910 120.875 120.200 -0.392 0.000 2.072 147 E HA -0.178 4.173 4.350 0.002 0.000 0.191 147 E C 1.991 178.670 176.600 0.131 0.000 0.985 147 E CA 1.298 57.625 56.400 -0.123 0.000 0.801 147 E CB -0.350 29.177 29.700 -0.289 0.000 0.750 147 E HN 0.536 nan 8.360 nan 0.000 0.452 148 N N -0.315 118.438 118.700 0.088 0.000 2.084 148 N HA -0.155 4.586 4.740 0.002 0.000 0.190 148 N C 1.719 177.339 175.510 0.183 0.000 1.030 148 N CA 0.936 54.059 53.050 0.122 0.000 0.849 148 N CB -0.148 38.398 38.487 0.098 0.000 1.012 148 N HN 0.094 nan 8.380 nan 0.000 0.423 149 F N 1.343 121.335 119.950 0.070 0.000 2.011 149 F HA -0.216 4.313 4.527 0.003 0.000 0.296 149 F C 2.024 177.836 175.800 0.021 0.000 1.144 149 F CA 1.664 59.663 58.000 -0.002 0.000 1.185 149 F CB -0.864 38.076 39.000 -0.099 0.000 0.961 149 F HN -0.075 nan 8.300 nan 0.000 0.485 150 F N 0.859 120.950 119.950 0.236 0.000 2.161 150 F HA -0.038 4.490 4.527 0.001 0.000 0.300 150 F C 2.657 178.539 175.800 0.137 0.000 1.089 150 F CA 1.468 59.581 58.000 0.189 0.000 1.282 150 F CB -1.404 37.851 39.000 0.424 0.000 1.010 150 F HN 0.131 nan 8.300 nan 0.000 0.485 151 G N -0.376 108.608 108.800 0.306 0.000 2.394 151 G HA2 -0.170 3.791 3.960 0.002 0.000 0.214 151 G HA3 -0.170 3.791 3.960 0.002 0.000 0.214 151 G C 1.858 176.795 174.900 0.061 0.000 1.176 151 G CA 0.431 45.618 45.100 0.144 0.000 0.786 151 G HN 0.063 nan 8.290 nan 0.000 0.533 152 K N 0.493 120.933 120.400 0.066 0.000 2.057 152 K HA 0.085 4.406 4.320 0.002 0.000 0.207 152 K C 2.520 179.180 176.600 0.101 0.000 1.049 152 K CA 0.523 56.867 56.287 0.096 0.000 0.931 152 K CB -0.815 31.720 32.500 0.058 0.000 0.714 152 K HN 0.352 nan 8.250 nan 0.000 0.440 153 L N 0.782 121.990 121.223 -0.025 0.000 2.017 153 L HA -0.244 4.097 4.340 0.002 0.000 0.208 153 L C 2.746 179.638 176.870 0.038 0.000 1.073 153 L CA 1.449 56.266 54.840 -0.038 0.000 0.745 153 L CB -0.471 41.471 42.059 -0.194 0.000 0.894 153 L HN 0.170 nan 8.230 nan 0.000 0.432 154 Q N 0.161 119.971 119.800 0.017 0.000 2.119 154 Q HA -0.260 4.081 4.340 0.002 0.000 0.201 154 Q C 2.149 178.104 176.000 -0.075 0.000 0.972 154 Q CA 1.657 57.430 55.803 -0.050 0.000 0.847 154 Q CB -0.269 28.283 28.738 -0.309 0.000 0.903 154 Q HN 0.410 nan 8.270 nan 0.000 0.433 155 Q N -1.140 118.614 119.800 -0.077 0.000 2.181 155 Q HA -0.209 4.132 4.340 0.002 0.000 0.205 155 Q C 0.737 176.577 176.000 -0.266 0.000 0.980 155 Q CA 1.691 57.402 55.803 -0.153 0.000 0.862 155 Q CB 0.022 28.676 28.738 -0.139 0.000 0.905 155 Q HN 0.656 nan 8.270 nan 0.000 0.429 156 H N -2.173 116.881 119.070 -0.027 0.000 2.586 156 H HA 0.263 4.819 4.556 0.000 0.000 0.273 156 H C 0.718 176.042 175.328 -0.006 0.000 0.997 156 H CA 0.550 56.589 56.048 -0.015 0.000 1.177 156 H CB 1.136 30.889 29.762 -0.014 0.000 1.471 156 H HN 0.433 nan 8.280 nan 0.000 0.538 157 G N 1.173 110.011 108.800 0.062 0.000 2.198 157 G HA2 -0.263 3.698 3.960 0.002 0.000 0.260 157 G HA3 -0.263 3.698 3.960 0.002 0.000 0.260 157 G C -0.155 174.790 174.900 0.075 0.000 1.025 157 G CA 0.033 45.165 45.100 0.054 0.000 0.769 157 G HN 0.179 nan 8.290 nan 0.000 0.507 158 I N 1.069 121.690 120.570 0.085 0.000 2.517 158 I HA 0.195 4.366 4.170 0.002 0.000 0.285 158 I C -1.658 174.525 176.117 0.110 0.000 1.106 158 I CA -2.987 58.361 61.300 0.079 0.000 1.402 158 I CB 0.103 38.131 38.000 0.047 0.000 1.399 158 I HN -0.090 nan 8.210 nan 0.000 0.535 159 P HA 0.111 nan 4.420 nan 0.000 0.267 159 P C -0.635 176.829 177.300 0.273 0.000 1.205 159 P CA 0.070 63.297 63.100 0.212 0.000 0.765 159 P CB 0.616 32.420 31.700 0.173 0.000 0.828 160 V N 4.924 125.036 119.914 0.331 0.000 2.443 160 V HA 0.358 4.479 4.120 0.002 0.000 0.293 160 V C -0.702 175.631 176.094 0.399 0.000 1.021 160 V CA -0.417 62.091 62.300 0.345 0.000 0.848 160 V CB 1.258 33.259 31.823 0.297 0.000 0.998 160 V HN 0.383 nan 8.190 nan 0.000 0.424 161 F N 6.390 126.485 119.950 0.242 0.000 2.325 161 F HA 0.623 5.151 4.527 0.002 0.000 0.369 161 F C -0.053 175.870 175.800 0.204 0.000 1.095 161 F CA -0.612 57.446 58.000 0.095 0.000 1.082 161 F CB 0.691 39.746 39.000 0.091 0.000 1.289 161 F HN 0.368 nan 8.300 nan 0.000 0.462 162 I N 6.832 127.378 120.570 -0.040 0.000 2.352 162 I HA 0.140 4.311 4.170 0.002 0.000 0.290 162 I C -0.929 175.137 176.117 -0.085 0.000 1.036 162 I CA -0.391 60.950 61.300 0.067 0.000 1.336 162 I CB 0.661 38.731 38.000 0.117 0.000 1.407 162 I HN 0.432 nan 8.210 nan 0.000 0.497 163 F N 7.204 127.109 119.950 -0.075 0.000 2.430 163 F HA 0.482 5.010 4.527 0.002 0.000 0.362 163 F C -0.291 175.526 175.800 0.029 0.000 1.103 163 F CA -1.074 56.883 58.000 -0.072 0.000 1.045 163 F CB 1.210 40.321 39.000 0.186 0.000 1.276 163 F HN 0.323 nan 8.300 nan 0.000 0.444 164 S N 3.787 119.640 115.700 0.255 0.000 2.532 164 S HA 0.731 5.202 4.470 0.002 0.000 0.299 164 S C 0.350 174.975 174.600 0.040 0.000 1.105 164 S CA -0.026 58.221 58.200 0.078 0.000 1.018 164 S CB 1.573 64.807 63.200 0.058 0.000 1.021 164 S HN 0.777 nan 8.310 nan 0.000 0.483 165 A N 3.845 126.659 122.820 -0.010 0.000 2.259 165 A HA 0.465 4.786 4.320 0.002 0.000 0.208 165 A C 1.167 178.826 177.584 0.125 0.000 1.201 165 A CA 0.467 52.526 52.037 0.036 0.000 0.824 165 A CB -0.884 18.115 19.000 -0.001 0.000 0.838 165 A HN 0.926 nan 8.150 nan 0.000 0.485 166 G N -0.198 108.635 108.800 0.056 0.000 2.580 166 G HA2 0.429 4.390 3.960 0.002 0.000 0.225 166 G HA3 0.429 4.390 3.960 0.002 0.000 0.225 166 G C -0.025 174.871 174.900 -0.006 0.000 1.521 166 G CA -0.497 44.625 45.100 0.036 0.000 1.068 166 G HN 0.264 nan 8.290 nan 0.000 0.564 167 I N 0.840 121.361 120.570 -0.083 0.000 2.355 167 I HA 0.273 4.444 4.170 0.002 0.000 0.288 167 I C 1.544 177.439 176.117 -0.371 0.000 0.999 167 I CA -0.444 60.770 61.300 -0.145 0.000 1.163 167 I CB 1.833 39.783 38.000 -0.083 0.000 1.316 167 I HN 0.584 nan 8.210 nan 0.000 0.454 168 G N 3.871 112.235 108.800 -0.726 0.000 2.422 168 G HA2 -0.203 3.758 3.960 0.002 0.000 0.218 168 G HA3 -0.203 3.758 3.960 0.002 0.000 0.218 168 G C 0.866 175.273 174.900 -0.822 0.000 1.146 168 G CA 0.724 45.042 45.100 -1.304 0.000 0.769 168 G HN 0.632 nan 8.290 nan 0.000 0.547 169 D N 0.088 120.183 120.400 -0.508 0.000 2.117 169 D HA -0.059 4.582 4.640 0.002 0.000 0.198 169 D C 2.647 178.872 176.300 -0.125 0.000 0.982 169 D CA 0.703 54.646 54.000 -0.095 0.000 0.828 169 D CB -0.149 40.683 40.800 0.053 0.000 0.967 169 D HN 0.223 nan 8.370 nan 0.000 0.464 170 V N 0.903 120.707 119.914 -0.184 0.000 2.261 170 V HA -0.203 3.918 4.120 0.002 0.000 0.246 170 V C 2.396 178.336 176.094 -0.256 0.000 1.047 170 V CA 1.225 63.421 62.300 -0.173 0.000 1.015 170 V CB -0.604 31.130 31.823 -0.148 0.000 0.642 170 V HN 0.247 nan 8.190 nan 0.000 0.446 171 L N -0.102 120.883 121.223 -0.397 0.000 2.043 171 L HA -0.267 4.074 4.340 0.002 0.000 0.212 171 L C 2.672 179.192 176.870 -0.583 0.000 1.075 171 L CA 2.025 56.459 54.840 -0.678 0.000 0.752 171 L CB -0.322 41.251 42.059 -0.810 0.000 0.891 171 L HN 0.437 nan 8.230 nan 0.000 0.432 172 E N -0.637 119.319 120.200 -0.408 0.000 2.106 172 E HA -0.273 4.078 4.350 0.002 0.000 0.192 172 E C 1.991 178.474 176.600 -0.195 0.000 0.984 172 E CA 1.160 57.347 56.400 -0.356 0.000 0.806 172 E CB 0.014 29.701 29.700 -0.022 0.000 0.750 172 E HN 0.446 nan 8.360 nan 0.000 0.458 173 E N 0.800 120.919 120.200 -0.135 0.000 2.106 173 E HA -0.129 4.222 4.350 0.002 0.000 0.192 173 E C 1.989 178.521 176.600 -0.113 0.000 0.984 173 E CA 0.634 56.983 56.400 -0.086 0.000 0.806 173 E CB -0.017 29.642 29.700 -0.068 0.000 0.750 173 E HN -0.002 nan 8.360 nan 0.000 0.458 174 V N 1.669 121.487 119.914 -0.159 0.000 2.255 174 V HA -0.283 3.838 4.120 0.002 0.000 0.247 174 V C 2.459 178.458 176.094 -0.157 0.000 1.051 174 V CA 2.075 64.296 62.300 -0.132 0.000 1.018 174 V CB -0.796 30.979 31.823 -0.081 0.000 0.641 174 V HN 0.515 nan 8.190 nan 0.000 0.445 175 I N -1.040 119.386 120.570 -0.240 0.000 2.439 175 I HA -0.157 4.014 4.170 0.002 0.000 0.251 175 I C 2.594 178.603 176.117 -0.181 0.000 1.139 175 I CA 1.735 62.866 61.300 -0.283 0.000 1.438 175 I CB -0.591 37.139 38.000 -0.450 0.000 1.085 175 I HN 0.144 nan 8.210 nan 0.000 0.427 176 R N 1.317 121.768 120.500 -0.082 0.000 2.073 176 R HA -0.161 4.180 4.340 0.002 0.000 0.234 176 R C 2.362 178.643 176.300 -0.033 0.000 1.134 176 R CA 1.960 58.066 56.100 0.011 0.000 0.952 176 R CB -0.265 30.080 30.300 0.075 0.000 0.850 176 R HN 0.526 nan 8.270 nan 0.000 0.433 177 Q N -0.417 119.354 119.800 -0.049 0.000 2.170 177 Q HA -0.074 4.267 4.340 0.002 0.000 0.203 177 Q C 1.905 177.884 176.000 -0.036 0.000 0.976 177 Q CA 1.298 57.077 55.803 -0.040 0.000 0.858 177 Q CB -0.005 28.706 28.738 -0.045 0.000 0.907 177 Q HN 0.425 nan 8.270 nan 0.000 0.433 178 A N 0.387 123.168 122.820 -0.066 0.000 2.209 178 A HA 0.174 4.495 4.320 0.002 0.000 0.212 178 A C 1.625 179.234 177.584 0.042 0.000 1.158 178 A CA 0.906 52.926 52.037 -0.029 0.000 0.742 178 A CB -0.509 18.396 19.000 -0.159 0.000 0.790 178 A HN 0.491 nan 8.150 nan 0.000 0.472 179 G N -1.702 107.087 108.800 -0.019 0.000 2.148 179 G HA2 -0.233 3.728 3.960 0.002 0.000 0.254 179 G HA3 -0.233 3.728 3.960 0.002 0.000 0.254 179 G C 0.769 175.583 174.900 -0.144 0.000 0.981 179 G CA 0.905 45.992 45.100 -0.020 0.000 0.670 179 G HN 1.709 nan 8.290 nan 0.000 0.528 180 V N -3.711 116.036 119.914 -0.279 0.000 3.276 180 V HA 0.510 4.631 4.120 0.002 0.000 0.319 180 V C 0.695 176.375 176.094 -0.690 0.000 1.427 180 V CA -0.492 61.463 62.300 -0.574 0.000 1.102 180 V CB 0.009 31.545 31.823 -0.478 0.000 1.020 180 V HN 0.436 nan 8.190 nan 0.000 0.456 181 Y N 4.097 124.044 120.300 -0.588 0.000 2.667 181 Y HA 0.440 4.991 4.550 0.001 0.000 0.340 181 Y C 0.601 176.350 175.900 -0.252 0.000 1.303 181 Y CA -1.450 56.442 58.100 -0.347 0.000 1.769 181 Y CB -1.236 37.096 38.460 -0.214 0.000 1.804 181 Y HN 0.441 nan 8.280 nan 0.000 0.451 182 H N 0.297 119.478 119.070 0.186 0.000 2.505 182 H HA 0.105 4.662 4.556 0.002 0.000 0.358 182 H C 1.491 176.846 175.328 0.046 0.000 1.304 182 H CA 0.490 56.588 56.048 0.083 0.000 1.393 182 H CB 0.847 30.684 29.762 0.126 0.000 1.591 182 H HN 0.415 nan 8.280 nan 0.000 0.595 183 S N 0.725 116.518 115.700 0.155 0.000 2.400 183 S HA -0.219 4.252 4.470 0.002 0.000 0.232 183 S C 1.348 176.022 174.600 0.122 0.000 1.025 183 S CA 1.284 59.526 58.200 0.070 0.000 0.993 183 S CB -0.309 62.919 63.200 0.046 0.000 0.808 183 S HN 0.758 nan 8.310 nan 0.000 0.478 184 N N 1.537 120.346 118.700 0.181 0.000 2.515 184 N HA -0.013 4.728 4.740 0.002 0.000 0.185 184 N C -0.067 175.603 175.510 0.267 0.000 1.109 184 N CA 0.237 53.407 53.050 0.200 0.000 0.903 184 N CB -0.421 38.172 38.487 0.177 0.000 0.969 184 N HN 0.381 nan 8.380 nan 0.000 0.450 185 V N 1.234 121.332 119.914 0.308 0.000 2.333 185 V HA 0.216 4.337 4.120 0.002 0.000 0.274 185 V C 0.172 176.461 176.094 0.325 0.000 1.028 185 V CA -0.822 61.702 62.300 0.372 0.000 0.851 185 V CB 1.024 33.145 31.823 0.497 0.000 1.000 185 V HN 0.155 nan 8.190 nan 0.000 0.456 186 K N 4.215 124.732 120.400 0.195 0.000 2.206 186 K HA 0.685 5.006 4.320 0.002 0.000 0.264 186 K C -1.364 175.172 176.600 -0.107 0.000 0.967 186 K CA -0.505 55.803 56.287 0.034 0.000 0.844 186 K CB 1.915 34.331 32.500 -0.141 0.000 1.099 186 K HN 0.465 nan 8.250 nan 0.000 0.441 187 V N 4.565 124.444 119.914 -0.059 0.000 2.384 187 V HA 0.314 4.435 4.120 0.002 0.000 0.287 187 V C -0.594 175.440 176.094 -0.100 0.000 1.020 187 V CA -0.889 61.356 62.300 -0.092 0.000 0.850 187 V CB 1.667 33.505 31.823 0.025 0.000 0.987 187 V HN 0.500 nan 8.190 nan 0.000 0.436 188 V N 4.460 124.220 119.914 -0.257 0.000 2.350 188 V HA 0.721 4.842 4.120 0.002 0.000 0.285 188 V C 0.054 176.217 176.094 0.114 0.000 1.014 188 V CA 0.226 62.446 62.300 -0.133 0.000 0.831 188 V CB 1.477 32.981 31.823 -0.531 0.000 1.000 188 V HN 0.963 nan 8.190 nan 0.000 0.433 189 S N 3.856 119.715 115.700 0.265 0.000 2.843 189 S HA 0.464 4.935 4.470 0.002 0.000 0.301 189 S C -1.169 173.518 174.600 0.146 0.000 1.206 189 S CA -0.792 57.470 58.200 0.102 0.000 0.875 189 S CB 1.653 64.735 63.200 -0.196 0.000 1.248 189 S HN 0.652 nan 8.310 nan 0.000 0.555 190 N N 1.687 120.402 118.700 0.024 0.000 2.415 190 N HA 0.343 5.084 4.740 0.002 0.000 0.250 190 N C -1.091 174.465 175.510 0.076 0.000 1.127 190 N CA 0.254 53.385 53.050 0.135 0.000 0.945 190 N CB -0.236 38.319 38.487 0.115 0.000 1.196 190 N HN 0.319 nan 8.380 nan 0.000 0.499 194 F N 1.879 121.766 119.950 -0.105 0.000 2.470 194 F HA 0.410 4.938 4.527 0.001 0.000 0.329 194 F C 0.969 176.735 175.800 -0.058 0.000 1.072 194 F CA -0.685 57.263 58.000 -0.087 0.000 0.989 194 F CB 1.187 40.140 39.000 -0.079 0.000 1.193 194 F HN 0.200 nan 8.300 nan 0.000 0.481 195 D N -0.075 120.409 120.400 0.141 0.000 2.506 195 D HA 0.127 4.768 4.640 0.002 0.000 0.272 195 D C 0.809 177.145 176.300 0.061 0.000 1.214 195 D CA -0.382 53.659 54.000 0.070 0.000 1.067 195 D CB 0.215 41.040 40.800 0.041 0.000 1.117 195 D HN 0.638 nan 8.370 nan 0.000 0.578 196 E N -0.934 119.286 120.200 0.033 0.000 2.114 196 E HA -0.209 4.142 4.350 0.002 0.000 0.199 196 E C 1.038 177.644 176.600 0.009 0.000 1.008 196 E CA 1.222 57.632 56.400 0.017 0.000 0.810 196 E CB -0.129 29.577 29.700 0.010 0.000 0.739 196 E HN 0.374 nan 8.360 nan 0.000 0.456 197 N N -0.373 118.335 118.700 0.014 0.000 2.449 197 N HA -0.006 4.735 4.740 0.002 0.000 0.191 197 N C 0.715 176.219 175.510 -0.010 0.000 1.161 197 N CA 0.929 53.980 53.050 0.001 0.000 0.863 197 N CB 0.847 39.338 38.487 0.007 0.000 0.980 197 N HN 0.239 nan 8.380 nan 0.000 0.458 198 G N 0.395 109.196 108.800 0.000 0.000 2.246 198 G HA2 -0.251 3.710 3.960 0.002 0.000 0.273 198 G HA3 -0.251 3.710 3.960 0.002 0.000 0.273 198 G C -0.276 174.644 174.900 0.034 0.000 1.055 198 G CA 0.162 45.227 45.100 -0.058 0.000 0.851 198 G HN 0.195 nan 8.290 nan 0.000 0.500 199 V N 0.832 120.846 119.914 0.166 0.000 2.513 199 V HA 0.602 4.723 4.120 0.002 0.000 0.299 199 V C 0.808 177.052 176.094 0.250 0.000 1.035 199 V CA -0.960 61.458 62.300 0.196 0.000 0.889 199 V CB 1.734 33.605 31.823 0.079 0.000 0.988 199 V HN 0.585 nan 8.190 nan 0.000 0.440 200 L N 5.389 126.722 121.223 0.184 0.000 2.601 200 L HA 0.087 4.428 4.340 0.002 0.000 0.277 200 L C 1.008 177.790 176.870 -0.147 0.000 1.219 200 L CA 1.018 55.741 54.840 -0.194 0.000 0.915 200 L CB 0.103 42.013 42.059 -0.248 0.000 1.160 200 L HN 0.883 nan 8.230 nan 0.000 0.494 201 K N 3.069 123.337 120.400 -0.220 0.000 2.477 201 K HA 0.653 4.973 4.320 0.002 0.000 0.208 201 K C 0.287 176.825 176.600 -0.103 0.000 1.117 201 K CA 0.034 56.254 56.287 -0.112 0.000 1.039 201 K CB 0.594 33.059 32.500 -0.057 0.000 0.937 201 K HN 0.753 nan 8.250 nan 0.000 0.570 202 G N 0.214 108.888 108.800 -0.210 0.000 2.323 202 G HA2 0.346 4.307 3.960 0.002 0.000 0.291 202 G HA3 0.346 4.307 3.960 0.002 0.000 0.291 202 G C -2.056 172.672 174.900 -0.286 0.000 1.278 202 G CA -1.004 44.053 45.100 -0.072 0.000 0.860 202 G HN 0.000 nan 8.290 nan 0.000 0.504 203 F N 0.717 120.608 119.950 -0.099 0.000 2.563 203 F HA 0.631 5.159 4.527 0.001 0.000 0.316 203 F C 0.550 176.334 175.800 -0.027 0.000 1.076 203 F CA -0.704 57.236 58.000 -0.100 0.000 0.921 203 F CB 2.562 41.501 39.000 -0.102 0.000 1.209 203 F HN 0.207 nan 8.300 nan 0.000 0.462 204 K N 1.535 122.014 120.400 0.131 0.000 2.174 204 K HA 0.611 4.932 4.320 0.002 0.000 0.275 204 K C 0.461 177.151 176.600 0.150 0.000 1.015 204 K CA 0.106 56.458 56.287 0.108 0.000 0.933 204 K CB 1.102 33.652 32.500 0.083 0.000 1.025 204 K HN 0.879 nan 8.250 nan 0.000 0.463 205 G N 2.242 111.106 108.800 0.108 0.000 2.593 205 G HA2 -0.271 3.690 3.960 0.002 0.000 0.237 205 G HA3 -0.271 3.690 3.960 0.002 0.000 0.237 205 G C -0.883 174.085 174.900 0.112 0.000 1.312 205 G CA -0.553 44.608 45.100 0.102 0.000 0.896 205 G HN 0.604 nan 8.290 nan 0.000 0.574 206 E N -0.653 119.612 120.200 0.108 0.000 2.266 206 E HA 0.515 4.866 4.350 0.002 0.000 0.277 206 E C 0.442 177.110 176.600 0.112 0.000 1.018 206 E CA -0.757 55.707 56.400 0.107 0.000 0.840 206 E CB 1.477 31.236 29.700 0.099 0.000 1.082 206 E HN 0.688 nan 8.360 nan 0.000 0.395 207 L N 4.184 125.466 121.223 0.098 0.000 2.540 207 L HA 0.121 4.462 4.340 0.002 0.000 0.276 207 L C -0.953 175.919 176.870 0.002 0.000 1.212 207 L CA 0.809 55.686 54.840 0.062 0.000 0.893 207 L CB 0.152 42.236 42.059 0.042 0.000 1.138 207 L HN 0.452 nan 8.230 nan 0.000 0.491 208 I N 5.853 126.408 120.570 -0.024 0.000 2.321 208 I HA 0.349 4.520 4.170 0.002 0.000 0.291 208 I C -0.147 175.764 176.117 -0.343 0.000 0.998 208 I CA -0.493 60.733 61.300 -0.123 0.000 1.227 208 I CB 0.761 38.793 38.000 0.055 0.000 1.368 208 I HN 0.811 nan 8.210 nan 0.000 0.466 209 H N 3.193 121.961 119.070 -0.502 0.000 3.024 209 H HA 0.396 4.953 4.556 0.002 0.000 0.305 209 H C 0.513 175.538 175.328 -0.504 0.000 1.506 209 H CA -0.942 54.595 56.048 -0.852 0.000 1.324 209 H CB 0.814 29.803 29.762 -1.288 0.000 1.925 209 H HN 0.133 nan 8.280 nan 0.000 0.661 210 V N -0.457 119.283 119.914 -0.289 0.000 2.759 210 V HA -0.111 4.010 4.120 0.002 0.000 0.256 210 V C 0.381 176.266 176.094 -0.348 0.000 1.080 210 V CA 1.652 63.738 62.300 -0.357 0.000 1.101 210 V CB -0.952 30.575 31.823 -0.493 0.000 0.698 210 V HN 0.639 nan 8.190 nan 0.000 0.477 211 F N 1.185 121.060 119.950 -0.124 0.000 2.721 211 F HA 0.322 4.850 4.527 0.001 0.000 0.301 211 F C 1.403 176.976 175.800 -0.378 0.000 1.096 211 F CA 0.006 57.846 58.000 -0.266 0.000 1.308 211 F CB -0.272 38.482 39.000 -0.411 0.000 1.086 211 F HN 0.502 nan 8.300 nan 0.000 0.587 212 N N -0.265 118.161 118.700 -0.457 0.000 2.338 212 N HA 0.032 4.773 4.740 0.002 0.000 0.251 212 N C 0.723 176.224 175.510 -0.016 0.000 1.199 212 N CA -0.042 52.932 53.050 -0.128 0.000 0.879 212 N CB -0.314 38.020 38.487 -0.255 0.000 1.159 212 N HN 0.098 nan 8.380 nan 0.000 0.514 213 K N -0.296 120.073 120.400 -0.052 0.000 2.283 213 K HA -0.172 4.149 4.320 0.002 0.000 0.202 213 K C 1.301 178.082 176.600 0.301 0.000 1.048 213 K CA 0.883 57.151 56.287 -0.031 0.000 0.948 213 K CB -0.236 32.008 32.500 -0.427 0.000 0.742 213 K HN 0.396 nan 8.250 nan 0.000 0.458 214 H N 2.149 121.320 119.070 0.167 0.000 2.353 214 H HA -0.166 4.391 4.556 0.002 0.000 0.298 214 H C 1.297 176.734 175.328 0.182 0.000 1.103 214 H CA 2.243 58.391 56.048 0.167 0.000 1.293 214 H CB 0.059 29.895 29.762 0.123 0.000 1.372 214 H HN 0.168 nan 8.280 nan 0.000 0.501 215 D N -0.405 120.070 120.400 0.125 0.000 2.084 215 D HA -0.105 4.536 4.640 0.002 0.000 0.194 215 D C 2.508 178.855 176.300 0.078 0.000 0.990 215 D CA 1.485 55.515 54.000 0.051 0.000 0.826 215 D CB -1.150 39.742 40.800 0.152 0.000 0.971 215 D HN 0.597 nan 8.370 nan 0.000 0.453 216 G N 0.885 109.831 108.800 0.243 0.000 2.440 216 G HA2 -0.212 3.749 3.960 0.002 0.000 0.218 216 G HA3 -0.212 3.749 3.960 0.002 0.000 0.218 216 G C 1.736 176.684 174.900 0.080 0.000 1.154 216 G CA 1.502 46.752 45.100 0.251 0.000 0.767 216 G HN 0.417 nan 8.290 nan 0.000 0.552 217 A N 0.295 123.238 122.820 0.205 0.000 1.908 217 A HA 0.035 4.356 4.320 0.002 0.000 0.218 217 A C 2.326 179.903 177.584 -0.012 0.000 1.181 217 A CA 1.538 53.632 52.037 0.094 0.000 0.627 217 A CB -0.374 18.718 19.000 0.153 0.000 0.818 217 A HN 0.305 nan 8.150 nan 0.000 0.445 218 L N -0.311 120.863 121.223 -0.082 0.000 2.156 218 L HA -0.038 4.303 4.340 0.002 0.000 0.208 218 L C 1.713 178.581 176.870 -0.003 0.000 1.095 218 L CA 1.536 56.324 54.840 -0.086 0.000 0.770 218 L CB -0.369 41.576 42.059 -0.191 0.000 0.914 218 L HN 0.293 nan 8.230 nan 0.000 0.439 219 K N 0.101 120.512 120.400 0.018 0.000 2.665 219 K HA 0.118 4.439 4.320 0.002 0.000 0.214 219 K C 0.128 176.765 176.600 0.061 0.000 1.032 219 K CA 0.008 56.319 56.287 0.039 0.000 1.198 219 K CB -0.128 32.397 32.500 0.043 0.000 0.941 219 K HN 0.244 nan 8.250 nan 0.000 0.491 220 N N 0.755 119.516 118.700 0.101 0.000 2.571 220 N HA -0.030 4.711 4.740 0.002 0.000 0.298 220 N C 0.780 176.398 175.510 0.180 0.000 1.671 220 N CA 0.090 53.217 53.050 0.129 0.000 0.900 220 N CB 1.202 39.775 38.487 0.144 0.000 1.365 220 N HN 0.078 nan 8.380 nan 0.000 0.493 221 T N 0.685 115.320 114.554 0.136 0.000 2.652 221 T HA -0.167 4.184 4.350 0.002 0.000 0.267 221 T C 1.011 175.764 174.700 0.089 0.000 1.039 221 T CA 2.093 64.268 62.100 0.124 0.000 1.153 221 T CB 0.032 68.941 68.868 0.068 0.000 0.863 221 T HN 0.251 nan 8.240 nan 0.000 0.428 222 D N -0.200 120.236 120.400 0.059 0.000 2.126 222 D HA -0.175 4.466 4.640 0.002 0.000 0.190 222 D C 1.745 178.050 176.300 0.007 0.000 1.001 222 D CA 1.790 55.810 54.000 0.033 0.000 0.841 222 D CB -0.636 40.187 40.800 0.037 0.000 0.949 222 D HN 0.588 nan 8.370 nan 0.000 0.446 223 Y N 0.445 120.657 120.300 -0.146 0.000 2.049 223 Y HA -0.256 4.296 4.550 0.003 0.000 0.277 223 Y C 1.960 177.649 175.900 -0.351 0.000 1.143 223 Y CA 1.513 59.435 58.100 -0.297 0.000 1.115 223 Y CB -0.592 37.593 38.460 -0.460 0.000 0.975 223 Y HN -0.086 nan 8.280 nan 0.000 0.487 224 F N 0.340 120.232 119.950 -0.097 0.000 2.216 224 F HA -0.186 4.342 4.527 0.001 0.000 0.300 224 F C 2.800 178.502 175.800 -0.163 0.000 1.085 224 F CA 1.504 59.390 58.000 -0.191 0.000 1.326 224 F CB -1.068 37.862 39.000 -0.115 0.000 1.027 224 F HN 0.210 nan 8.300 nan 0.000 0.497 225 S N -0.918 114.798 115.700 0.026 0.000 2.436 225 S HA -0.133 4.338 4.470 0.002 0.000 0.228 225 S C 1.728 176.300 174.600 -0.048 0.000 1.014 225 S CA 0.411 58.611 58.200 0.001 0.000 0.950 225 S CB -0.561 62.647 63.200 0.013 0.000 0.784 225 S HN 0.456 nan 8.310 nan 0.000 0.504 226 Q N 0.486 120.225 119.800 -0.102 0.000 2.364 226 Q HA 0.185 4.526 4.340 0.002 0.000 0.207 226 Q C 0.980 176.900 176.000 -0.134 0.000 0.970 226 Q CA 0.797 56.530 55.803 -0.116 0.000 0.888 226 Q CB -0.270 28.385 28.738 -0.138 0.000 0.951 226 Q HN 0.567 nan 8.270 nan 0.000 0.469 227 L N -0.079 121.045 121.223 -0.167 0.000 2.928 227 L HA 0.151 4.492 4.340 0.002 0.000 0.246 227 L C 1.233 178.078 176.870 -0.041 0.000 1.239 227 L CA -0.152 54.608 54.840 -0.133 0.000 1.035 227 L CB 0.154 42.069 42.059 -0.241 0.000 1.360 227 L HN 0.037 nan 8.230 nan 0.000 0.529 228 K N 0.414 120.798 120.400 -0.028 0.000 2.127 228 K HA -0.201 4.120 4.320 0.002 0.000 0.208 228 K C 1.100 177.699 176.600 -0.001 0.000 1.047 228 K CA 1.620 57.903 56.287 -0.006 0.000 0.927 228 K CB 0.081 32.576 32.500 -0.009 0.000 0.716 228 K HN 0.343 nan 8.250 nan 0.000 0.450 229 D N 0.519 120.917 120.400 -0.005 0.000 2.269 229 D HA -0.062 4.579 4.640 0.002 0.000 0.208 229 D C -0.017 176.292 176.300 0.015 0.000 0.963 229 D CA 0.728 54.730 54.000 0.004 0.000 0.864 229 D CB -0.256 40.544 40.800 0.001 0.000 0.936 229 D HN 0.213 nan 8.370 nan 0.000 0.505 230 N N 0.323 119.033 118.700 0.016 0.000 3.245 230 N HA 0.016 4.757 4.740 0.002 0.000 0.296 230 N C 0.654 176.193 175.510 0.048 0.000 1.254 230 N CA -0.120 52.952 53.050 0.036 0.000 1.190 230 N CB 0.439 38.949 38.487 0.038 0.000 1.460 230 N HN -0.087 nan 8.380 nan 0.000 0.538 231 S N -1.052 114.674 115.700 0.043 0.000 2.593 231 S HA 0.116 4.587 4.470 0.002 0.000 0.217 231 S C 0.397 175.035 174.600 0.064 0.000 0.966 231 S CA -0.327 57.895 58.200 0.038 0.000 0.914 231 S CB -0.007 63.205 63.200 0.021 0.000 0.776 231 S HN 0.227 nan 8.310 nan 0.000 0.523 232 N N 1.543 120.296 118.700 0.089 0.000 2.408 232 N HA 0.600 5.341 4.740 0.002 0.000 0.280 232 N C -1.428 174.146 175.510 0.107 0.000 1.002 232 N CA -0.369 52.753 53.050 0.120 0.000 0.907 232 N CB 1.378 39.935 38.487 0.117 0.000 1.161 232 N HN 0.180 nan 8.380 nan 0.000 0.488 233 I N 2.231 122.869 120.570 0.113 0.000 2.498 233 I HA 0.437 4.608 4.170 0.002 0.000 0.290 233 I C -0.095 176.102 176.117 0.133 0.000 1.032 233 I CA -0.392 60.983 61.300 0.124 0.000 1.073 233 I CB 1.849 39.916 38.000 0.110 0.000 1.251 233 I HN 0.320 nan 8.210 nan 0.000 0.426 234 I N 6.335 126.997 120.570 0.154 0.000 2.321 234 I HA 0.413 4.584 4.170 0.002 0.000 0.291 234 I C -0.618 175.623 176.117 0.205 0.000 0.998 234 I CA -0.550 60.853 61.300 0.170 0.000 1.227 234 I CB 1.292 39.398 38.000 0.176 0.000 1.368 234 I HN 0.388 nan 8.210 nan 0.000 0.466 235 L N 7.858 129.200 121.223 0.198 0.000 2.307 235 L HA 0.659 5.000 4.340 0.002 0.000 0.284 235 L C -1.427 175.593 176.870 0.249 0.000 1.023 235 L CA -0.522 54.453 54.840 0.227 0.000 0.810 235 L CB 1.270 43.442 42.059 0.187 0.000 1.231 235 L HN 0.491 nan 8.230 nan 0.000 0.423 236 L N 5.034 126.415 121.223 0.263 0.000 2.386 236 L HA 0.933 5.274 4.340 0.002 0.000 0.271 236 L C 0.047 177.074 176.870 0.261 0.000 0.993 236 L CA -0.145 54.843 54.840 0.247 0.000 0.819 236 L CB 1.983 44.170 42.059 0.214 0.000 1.294 236 L HN 0.700 nan 8.230 nan 0.000 0.414 237 G N 0.090 109.048 108.800 0.264 0.000 2.677 237 G HA2 0.454 4.415 3.960 0.002 0.000 0.291 237 G HA3 0.454 4.415 3.960 0.002 0.000 0.291 237 G C -1.000 174.010 174.900 0.182 0.000 1.435 237 G CA -0.248 45.004 45.100 0.253 0.000 0.826 237 G HN 0.598 nan 8.290 nan 0.000 0.491 238 D N -1.677 118.830 120.400 0.179 0.000 2.469 238 D HA 0.158 4.799 4.640 0.002 0.000 0.215 238 D C 0.657 177.126 176.300 0.281 0.000 1.154 238 D CA 0.460 54.576 54.000 0.192 0.000 0.832 238 D CB 0.540 41.420 40.800 0.133 0.000 1.008 238 D HN 0.562 nan 8.370 nan 0.000 0.506 239 S N -1.024 114.827 115.700 0.251 0.000 2.627 239 S HA 0.258 4.729 4.470 0.002 0.000 0.283 239 S C 0.877 175.549 174.600 0.119 0.000 1.127 239 S CA -0.624 57.714 58.200 0.229 0.000 0.863 239 S CB 2.590 65.880 63.200 0.151 0.000 1.121 239 S HN -0.208 nan 8.310 nan 0.000 0.479 240 Q N 1.172 120.990 119.800 0.030 0.000 2.112 240 Q HA -0.067 4.274 4.340 0.002 0.000 0.206 240 Q C 2.166 178.183 176.000 0.028 0.000 0.987 240 Q CA 2.319 58.101 55.803 -0.035 0.000 0.858 240 Q CB -1.226 27.526 28.738 0.024 0.000 0.905 240 Q HN 1.006 nan 8.270 nan 0.000 0.420 241 G N 1.324 110.194 108.800 0.117 0.000 2.475 241 G HA2 -0.259 3.702 3.960 0.002 0.000 0.220 241 G HA3 -0.259 3.702 3.960 0.002 0.000 0.220 241 G C 0.898 175.814 174.900 0.027 0.000 1.125 241 G CA 1.025 46.190 45.100 0.109 0.000 0.755 241 G HN 0.290 nan 8.290 nan 0.000 0.565 242 D N 0.185 120.604 120.400 0.031 0.000 2.350 242 D HA 0.003 4.644 4.640 0.002 0.000 0.216 242 D C 2.401 178.720 176.300 0.033 0.000 0.968 242 D CA 0.158 54.183 54.000 0.042 0.000 0.894 242 D CB -0.055 40.827 40.800 0.137 0.000 0.909 242 D HN 0.319 nan 8.370 nan 0.000 0.520 243 L N 0.106 121.295 121.223 -0.057 0.000 2.456 243 L HA -0.060 4.281 4.340 0.002 0.000 0.224 243 L C 1.255 178.104 176.870 -0.035 0.000 1.148 243 L CA 0.564 55.317 54.840 -0.146 0.000 0.825 243 L CB -0.013 41.874 42.059 -0.286 0.000 0.937 243 L HN -0.109 nan 8.230 nan 0.000 0.450 247 D N 0.785 121.144 120.400 -0.069 0.000 2.309 247 D HA -0.009 4.632 4.640 0.002 0.000 0.212 247 D C 1.799 178.003 176.300 -0.160 0.000 0.968 247 D CA 1.742 55.721 54.000 -0.034 0.000 0.882 247 D CB -0.092 40.806 40.800 0.163 0.000 0.918 247 D HN 0.537 nan 8.370 nan 0.000 0.503 248 G N -0.181 108.406 108.800 -0.355 0.000 2.985 248 G HA2 0.064 4.025 3.960 0.002 0.000 0.209 248 G HA3 0.064 4.025 3.960 0.002 0.000 0.209 248 G C 0.518 175.087 174.900 -0.551 0.000 1.165 248 G CA -0.181 44.662 45.100 -0.428 0.000 0.776 248 G HN 0.094 nan 8.290 nan 0.000 0.541 249 V N 1.676 121.251 119.914 -0.564 0.000 2.470 249 V HA 0.349 4.470 4.120 0.002 0.000 0.276 249 V C 1.700 177.701 176.094 -0.155 0.000 1.040 249 V CA 0.105 62.162 62.300 -0.405 0.000 1.008 249 V CB 0.640 32.270 31.823 -0.321 0.000 0.990 249 V HN 0.365 nan 8.190 nan 0.000 0.477 250 A N 5.534 128.316 122.820 -0.063 0.000 1.863 250 A HA -0.166 4.155 4.320 0.002 0.000 0.218 250 A C 1.043 178.609 177.584 -0.031 0.000 1.233 250 A CA 1.830 53.854 52.037 -0.023 0.000 0.655 250 A CB -0.285 18.721 19.000 0.010 0.000 0.839 250 A HN 0.750 nan 8.150 nan 0.000 0.454 251 N N -1.722 116.963 118.700 -0.025 0.000 2.249 251 N HA 0.508 5.249 4.740 0.002 0.000 0.296 251 N C -1.854 173.639 175.510 -0.029 0.000 1.051 251 N CA -0.262 52.772 53.050 -0.027 0.000 0.815 251 N CB 2.380 40.856 38.487 -0.019 0.000 1.487 251 N HN 0.046 nan 8.380 nan 0.000 0.475 252 V N 2.176 122.066 119.914 -0.041 0.000 2.409 252 V HA 0.295 4.416 4.120 0.002 0.000 0.291 252 V C 0.918 176.966 176.094 -0.077 0.000 1.020 252 V CA -0.377 61.897 62.300 -0.043 0.000 0.848 252 V CB 2.044 33.840 31.823 -0.044 0.000 0.990 252 V HN 0.704 nan 8.190 nan 0.000 0.430 253 E N 2.140 122.288 120.200 -0.087 0.000 2.110 253 E HA 0.174 4.525 4.350 0.002 0.000 0.193 253 E C -0.426 175.878 176.600 -0.493 0.000 0.950 253 E CA 0.440 56.695 56.400 -0.241 0.000 0.840 253 E CB 0.462 30.083 29.700 -0.131 0.000 0.809 253 E HN 0.802 nan 8.360 nan 0.000 0.465 254 H N -0.837 118.239 119.070 0.009 0.000 2.759 254 H HA 0.459 5.016 4.556 0.001 0.000 0.354 254 H C -1.241 174.100 175.328 0.023 0.000 1.074 254 H CA -0.478 55.578 56.048 0.014 0.000 1.226 254 H CB 2.318 32.088 29.762 0.014 0.000 1.648 254 H HN -0.002 nan 8.280 nan 0.000 0.529 255 I N 3.448 124.090 120.570 0.120 0.000 2.533 255 I HA 0.375 4.546 4.170 0.002 0.000 0.290 255 I C -1.712 174.465 176.117 0.100 0.000 1.056 255 I CA -1.114 60.243 61.300 0.095 0.000 1.057 255 I CB 1.311 39.342 38.000 0.051 0.000 1.240 255 I HN 0.450 nan 8.210 nan 0.000 0.423 256 L N 8.004 129.294 121.223 0.112 0.000 2.313 256 L HA 0.538 4.879 4.340 0.002 0.000 0.283 256 L C -1.149 175.801 176.870 0.134 0.000 1.013 256 L CA -0.122 54.788 54.840 0.117 0.000 0.816 256 L CB 1.219 43.352 42.059 0.123 0.000 1.236 256 L HN 0.488 nan 8.230 nan 0.000 0.419 257 K N 6.635 127.120 120.400 0.141 0.000 2.293 257 K HA 0.572 4.893 4.320 0.002 0.000 0.267 257 K C -1.165 175.637 176.600 0.337 0.000 1.010 257 K CA -0.207 56.205 56.287 0.209 0.000 0.875 257 K CB 1.413 33.955 32.500 0.070 0.000 1.106 257 K HN 0.517 nan 8.250 nan 0.000 0.450 258 I N 1.950 122.695 120.570 0.292 0.000 2.362 258 I HA 0.342 4.513 4.170 0.002 0.000 0.289 258 I C 0.283 176.277 176.117 -0.206 0.000 0.994 258 I CA -0.700 60.632 61.300 0.053 0.000 1.158 258 I CB 2.002 39.984 38.000 -0.030 0.000 1.315 258 I HN 0.626 nan 8.210 nan 0.000 0.451 259 G N 5.282 113.673 108.800 -0.681 0.000 2.478 259 G HA2 0.515 4.475 3.960 0.002 0.000 0.317 259 G HA3 0.515 4.475 3.960 0.002 0.000 0.317 259 G C -1.353 173.184 174.900 -0.604 0.000 1.259 259 G CA -0.343 44.028 45.100 -1.214 0.000 0.933 259 G HN 0.366 nan 8.290 nan 0.000 0.478 260 Y N 1.714 121.854 120.300 -0.267 0.000 2.436 260 Y HA 0.265 4.816 4.550 0.001 0.000 0.343 260 Y C 0.355 176.169 175.900 -0.143 0.000 1.008 260 Y CA -0.483 57.515 58.100 -0.169 0.000 1.241 260 Y CB 1.678 40.057 38.460 -0.136 0.000 1.153 260 Y HN 0.380 nan 8.280 nan 0.000 0.521 261 L N 5.121 126.264 121.223 -0.134 0.000 2.288 261 L HA 0.389 4.730 4.340 0.002 0.000 0.283 261 L C 0.213 176.901 176.870 -0.304 0.000 1.072 261 L CA 0.210 54.845 54.840 -0.342 0.000 0.862 261 L CB 0.005 41.751 42.059 -0.522 0.000 1.245 261 L HN 0.576 nan 8.230 nan 0.000 0.432 262 N N 2.181 120.665 118.700 -0.360 0.000 2.373 262 N HA 0.107 4.848 4.740 0.002 0.000 0.181 262 N C -0.502 174.543 175.510 -0.775 0.000 1.082 262 N CA 0.220 52.887 53.050 -0.638 0.000 0.885 262 N CB 0.338 38.295 38.487 -0.883 0.000 0.977 262 N HN 0.578 nan 8.380 nan 0.000 0.462 263 D N -0.676 119.450 120.400 -0.457 0.000 2.685 263 D HA 0.209 4.849 4.640 0.002 0.000 0.236 263 D C -0.688 175.513 176.300 -0.165 0.000 1.233 263 D CA -0.448 53.381 54.000 -0.285 0.000 0.760 263 D CB 1.215 41.899 40.800 -0.193 0.000 1.410 263 D HN -0.146 nan 8.370 nan 0.000 0.439 264 R N 0.952 121.412 120.500 -0.068 0.000 3.322 264 R HA -0.141 4.200 4.340 0.002 0.000 0.253 264 R C 0.981 177.216 176.300 -0.107 0.000 0.987 264 R CA 0.371 56.444 56.100 -0.045 0.000 0.666 264 R CB -2.277 28.020 30.300 -0.004 0.000 1.072 264 R HN 0.250 nan 8.270 nan 0.000 0.447 265 V N 0.036 119.876 119.914 -0.124 0.000 2.295 265 V HA -0.248 3.873 4.120 0.002 0.000 0.246 265 V C 2.071 178.102 176.094 -0.105 0.000 1.049 265 V CA 2.317 64.526 62.300 -0.152 0.000 1.024 265 V CB -0.209 31.531 31.823 -0.138 0.000 0.648 265 V HN 0.306 nan 8.190 nan 0.000 0.447 266 D N -0.364 119.998 120.400 -0.064 0.000 2.084 266 D HA -0.177 4.464 4.640 0.002 0.000 0.194 266 D C 2.236 178.521 176.300 -0.025 0.000 0.990 266 D CA 1.439 55.416 54.000 -0.038 0.000 0.826 266 D CB -0.253 40.533 40.800 -0.024 0.000 0.971 266 D HN 0.499 nan 8.370 nan 0.000 0.453 267 E N -0.096 120.091 120.200 -0.021 0.000 2.097 267 E HA -0.164 4.187 4.350 0.002 0.000 0.196 267 E C 1.847 178.453 176.600 0.009 0.000 1.000 267 E CA 0.888 57.286 56.400 -0.002 0.000 0.804 267 E CB 0.014 29.715 29.700 0.002 0.000 0.740 267 E HN 0.275 nan 8.360 nan 0.000 0.454 268 L N 0.175 121.385 121.223 -0.022 0.000 2.590 268 L HA 0.022 4.363 4.340 0.002 0.000 0.227 268 L C 2.222 179.110 176.870 0.030 0.000 1.099 268 L CA -0.347 54.505 54.840 0.020 0.000 0.872 268 L CB 0.003 42.038 42.059 -0.039 0.000 1.088 268 L HN 0.158 nan 8.230 nan 0.000 0.479 269 L N 1.434 122.629 121.223 -0.047 0.000 1.997 269 L HA -0.282 4.059 4.340 0.002 0.000 0.216 269 L C 2.512 179.431 176.870 0.082 0.000 1.074 269 L CA 2.470 57.300 54.840 -0.017 0.000 0.763 269 L CB -0.471 41.567 42.059 -0.035 0.000 0.890 269 L HN 0.405 nan 8.230 nan 0.000 0.434 270 E N -0.774 119.468 120.200 0.070 0.000 2.077 270 E HA -0.306 4.045 4.350 0.002 0.000 0.193 270 E C 2.196 178.865 176.600 0.116 0.000 0.989 270 E CA 1.603 58.049 56.400 0.078 0.000 0.800 270 E CB -0.207 29.523 29.700 0.051 0.000 0.746 270 E HN 0.377 nan 8.360 nan 0.000 0.452 271 K N -0.388 120.105 120.400 0.156 0.000 2.057 271 K HA -0.069 4.252 4.320 0.002 0.000 0.206 271 K C 0.085 176.819 176.600 0.223 0.000 1.050 271 K CA 0.836 57.226 56.287 0.171 0.000 0.935 271 K CB -0.537 32.069 32.500 0.178 0.000 0.715 271 K HN 0.125 nan 8.250 nan 0.000 0.439 275 S N -0.961 114.749 115.700 0.016 0.000 2.566 275 S HA 0.189 4.660 4.470 0.002 0.000 0.234 275 S C 0.760 175.264 174.600 -0.159 0.000 1.075 275 S CA -0.050 58.092 58.200 -0.096 0.000 0.926 275 S CB 0.359 63.453 63.200 -0.178 0.000 0.811 275 S HN 0.069 nan 8.310 nan 0.000 0.518 276 Y N 2.932 123.208 120.300 -0.040 0.000 2.320 276 Y HA 0.374 4.924 4.550 0.001 0.000 0.324 276 Y C 1.201 177.110 175.900 0.014 0.000 1.190 276 Y CA -0.623 57.468 58.100 -0.016 0.000 1.215 276 Y CB 0.665 39.117 38.460 -0.014 0.000 1.221 276 Y HN 0.073 nan 8.280 nan 0.000 0.486 277 D N 1.754 122.269 120.400 0.191 0.000 2.123 277 D HA -0.026 4.615 4.640 0.002 0.000 0.200 277 D C 0.075 176.455 176.300 0.133 0.000 0.976 277 D CA 1.599 55.678 54.000 0.132 0.000 0.831 277 D CB 0.400 41.269 40.800 0.115 0.000 0.974 277 D HN 0.341 nan 8.370 nan 0.000 0.469 278 I N 1.206 121.855 120.570 0.131 0.000 2.465 278 I HA 0.197 4.368 4.170 0.002 0.000 0.291 278 I C -0.661 175.440 176.117 -0.028 0.000 1.014 278 I CA -0.743 60.590 61.300 0.055 0.000 1.093 278 I CB 2.828 40.844 38.000 0.027 0.000 1.267 278 I HN -0.369 nan 8.210 nan 0.000 0.431 279 V N 7.159 127.042 119.914 -0.052 0.000 2.417 279 V HA 0.446 4.567 4.120 0.002 0.000 0.291 279 V C -0.182 175.795 176.094 -0.195 0.000 1.024 279 V CA -0.539 61.693 62.300 -0.114 0.000 0.861 279 V CB 1.873 33.697 31.823 0.002 0.000 0.985 279 V HN 0.465 nan 8.190 nan 0.000 0.436 280 L N 5.481 126.512 121.223 -0.318 0.000 2.294 280 L HA 0.528 4.869 4.340 0.002 0.000 0.283 280 L C -0.530 176.219 176.870 -0.202 0.000 1.015 280 L CA -0.656 53.993 54.840 -0.317 0.000 0.831 280 L CB 1.756 43.473 42.059 -0.570 0.000 1.217 280 L HN 0.364 nan 8.230 nan 0.000 0.420 281 V N 4.209 124.040 119.914 -0.138 0.000 2.385 281 V HA 0.175 4.296 4.120 0.002 0.000 0.269 281 V C 0.448 176.491 176.094 -0.085 0.000 1.043 281 V CA -0.809 61.418 62.300 -0.121 0.000 0.906 281 V CB 0.679 32.437 31.823 -0.109 0.000 0.995 281 V HN 0.753 nan 8.190 nan 0.000 0.467 282 K N 2.411 122.753 120.400 -0.096 0.000 3.689 282 K HA -0.217 4.104 4.320 0.002 0.000 0.276 282 K C -0.098 176.502 176.600 -0.001 0.000 0.932 282 K CA 0.544 56.789 56.287 -0.070 0.000 0.758 282 K CB -0.520 31.938 32.500 -0.070 0.000 1.500 282 K HN 0.800 nan 8.250 nan 0.000 0.448 283 E N 1.428 121.663 120.200 0.058 0.000 2.191 283 E HA 0.185 4.536 4.350 0.002 0.000 0.263 283 E C -0.009 176.671 176.600 0.134 0.000 0.881 283 E CA -0.569 55.891 56.400 0.099 0.000 0.757 283 E CB 1.027 30.790 29.700 0.105 0.000 1.147 283 E HN 0.119 nan 8.360 nan 0.000 0.414 284 E N 1.902 122.151 120.200 0.081 0.000 2.444 284 E HA 0.141 4.492 4.350 0.002 0.000 0.191 284 E C -0.307 176.314 176.600 0.036 0.000 1.041 284 E CA 0.061 56.489 56.400 0.048 0.000 0.883 284 E CB 0.229 29.980 29.700 0.086 0.000 1.024 284 E HN 0.448 nan 8.360 nan 0.000 0.470 285 S N -0.900 114.840 115.700 0.066 0.000 2.671 285 S HA 0.529 5.000 4.470 0.002 0.000 0.299 285 S C 0.233 174.877 174.600 0.074 0.000 1.116 285 S CA -0.755 57.478 58.200 0.056 0.000 0.912 285 S CB 1.106 64.340 63.200 0.057 0.000 1.130 285 S HN 0.054 nan 8.310 nan 0.000 0.501 286 L N 1.195 122.440 121.223 0.037 0.000 2.872 286 L HA 0.331 4.672 4.340 0.002 0.000 0.245 286 L C 2.039 178.936 176.870 0.044 0.000 1.211 286 L CA 0.004 54.855 54.840 0.018 0.000 1.013 286 L CB -0.253 41.735 42.059 -0.117 0.000 1.326 286 L HN 0.950 nan 8.230 nan 0.000 0.525 287 E N -0.583 119.636 120.200 0.033 0.000 2.208 287 E HA -0.125 4.226 4.350 0.002 0.000 0.193 287 E C 1.814 178.410 176.600 -0.007 0.000 0.988 287 E CA 0.960 57.376 56.400 0.027 0.000 0.828 287 E CB -0.081 29.632 29.700 0.023 0.000 0.763 287 E HN 0.264 nan 8.360 nan 0.000 0.478 288 V N 1.353 121.211 119.914 -0.094 0.000 2.295 288 V HA -0.237 3.884 4.120 0.002 0.000 0.246 288 V C 2.385 178.452 176.094 -0.045 0.000 1.049 288 V CA 1.593 63.760 62.300 -0.221 0.000 1.024 288 V CB -0.141 31.404 31.823 -0.464 0.000 0.648 288 V HN 0.297 nan 8.190 nan 0.000 0.447 289 V N 0.641 120.565 119.914 0.017 0.000 2.358 289 V HA -0.236 3.885 4.120 0.002 0.000 0.246 289 V C 2.351 178.553 176.094 0.179 0.000 1.047 289 V CA 2.351 64.727 62.300 0.127 0.000 1.035 289 V CB -0.657 31.270 31.823 0.173 0.000 0.658 289 V HN 0.623 nan 8.190 nan 0.000 0.452 290 N N 0.986 119.792 118.700 0.177 0.000 2.094 290 N HA -0.170 4.571 4.740 0.002 0.000 0.191 290 N C 2.087 177.669 175.510 0.120 0.000 1.023 290 N CA 1.945 55.092 53.050 0.161 0.000 0.857 290 N CB -0.671 37.903 38.487 0.145 0.000 1.013 290 N HN 0.731 nan 8.380 nan 0.000 0.426 291 S N 0.438 116.211 115.700 0.121 0.000 2.382 291 S HA -0.049 4.422 4.470 0.002 0.000 0.228 291 S C 2.070 176.759 174.600 0.149 0.000 1.027 291 S CA 0.704 58.990 58.200 0.143 0.000 0.991 291 S CB -0.563 62.758 63.200 0.202 0.000 0.823 291 S HN 0.288 nan 8.310 nan 0.000 0.469 292 I N 1.394 122.066 120.570 0.170 0.000 2.286 292 I HA -0.073 4.098 4.170 0.002 0.000 0.245 292 I C 2.433 178.592 176.117 0.069 0.000 1.104 292 I CA 0.896 62.276 61.300 0.133 0.000 1.397 292 I CB -0.427 37.672 38.000 0.164 0.000 1.072 292 I HN 0.247 nan 8.210 nan 0.000 0.417 293 L N 0.217 121.481 121.223 0.069 0.000 2.042 293 L HA -0.272 4.069 4.340 0.002 0.000 0.210 293 L C 2.701 179.561 176.870 -0.016 0.000 1.076 293 L CA 1.386 56.233 54.840 0.012 0.000 0.749 293 L CB -0.685 41.382 42.059 0.013 0.000 0.893 293 L HN 0.294 nan 8.230 nan 0.000 0.432 294 Q N 0.629 120.440 119.800 0.019 0.000 2.061 294 Q HA -0.220 4.121 4.340 0.002 0.000 0.204 294 Q C 2.152 178.149 176.000 -0.005 0.000 0.984 294 Q CA 1.756 57.566 55.803 0.012 0.000 0.846 294 Q CB -0.012 28.751 28.738 0.041 0.000 0.902 294 Q HN 0.226 nan 8.270 nan 0.000 0.421 295 K N -0.749 119.654 120.400 0.004 0.000 2.148 295 K HA -0.049 4.272 4.320 0.002 0.000 0.204 295 K C 2.068 178.647 176.600 -0.036 0.000 1.050 295 K CA 1.635 57.915 56.287 -0.012 0.000 0.942 295 K CB -0.321 32.172 32.500 -0.011 0.000 0.724 295 K HN 0.296 nan 8.250 nan 0.000 0.446 296 T N 1.542 116.068 114.554 -0.046 0.000 2.901 296 T HA 0.109 4.460 4.350 0.002 0.000 0.252 296 T C 1.339 175.971 174.700 -0.113 0.000 1.035 296 T CA 0.295 62.355 62.100 -0.066 0.000 1.142 296 T CB 0.077 68.915 68.868 -0.050 0.000 0.869 296 T HN -0.020 nan 8.240 nan 0.000 0.442 297 L N 0.000 121.112 121.223 -0.185 0.000 2.949 297 L HA 0.000 4.341 4.340 0.002 0.000 0.249 297 L CA 0.000 54.602 54.840 -0.396 0.000 0.813 297 L CB 0.000 41.644 42.059 -0.693 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502