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 1eri_1_A DATA FIRST_RESID 17 DATA SEQUENCE SQGVIGIFGD YAKAHDLAVG EVSKLVKKAL SNEYPQLSFR YRDSIKKTEI DATA SEQUENCE NEALKKIDPD LGGTLFVSNS SIKPDGGIVE VKDDYGEWRV VLVAEAKHQG DATA SEQUENCE KDIINIRNGL LVGKRGDQDL MAAGNAIERS HKNISEIANF MLSESHFPYV DATA SEQUENCE LFLEGSNFLT ENISITRPDG RVVNLEYNSG ILNRLDRLTA ANYGMPINSN DATA SEQUENCE LCINKFVNHK DKSIMLQAAS IYTQGDGREW DSKIMFEIMF DISTTSLRVL DATA SEQUENCE GRDLFEQLTS K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.585 174.600 -0.024 0.000 1.055 17 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 17 S CB 0.000 63.203 63.200 0.006 0.000 0.593 18 Q N 2.328 122.104 119.800 -0.041 0.000 2.283 18 Q HA 0.353 4.693 4.340 0.001 0.000 0.269 18 Q C 1.514 177.492 176.000 -0.038 0.000 1.187 18 Q CA 2.113 57.901 55.803 -0.024 0.000 0.922 18 Q CB -0.015 28.721 28.738 -0.003 0.000 1.323 18 Q HN 1.336 nan 8.270 nan 0.000 0.432 19 G N 2.904 111.696 108.800 -0.014 0.000 2.672 19 G HA2 -0.445 3.515 3.960 0.001 0.000 0.332 19 G HA3 -0.445 3.515 3.960 0.001 0.000 0.332 19 G C 0.932 175.842 174.900 0.016 0.000 1.213 19 G CA 1.473 46.572 45.100 -0.001 0.000 0.980 19 G HN 0.953 nan 8.290 nan 0.000 0.548 20 V N 0.112 120.048 119.914 0.036 0.000 2.867 20 V HA 0.041 4.162 4.120 0.001 0.000 0.260 20 V C 2.745 178.963 176.094 0.205 0.000 1.099 20 V CA 2.476 64.865 62.300 0.147 0.000 1.122 20 V CB -0.751 31.222 31.823 0.250 0.000 0.708 20 V HN 0.668 nan 8.190 nan 0.000 0.490 21 I N 1.989 122.557 120.570 -0.003 0.000 2.335 21 I HA -0.112 4.059 4.170 0.001 0.000 0.251 21 I C 2.692 178.890 176.117 0.135 0.000 1.129 21 I CA 1.689 62.963 61.300 -0.044 0.000 1.402 21 I CB -0.979 36.812 38.000 -0.348 0.000 1.069 21 I HN 0.454 nan 8.210 nan 0.000 0.424 22 G N 1.086 109.937 108.800 0.084 0.000 2.403 22 G HA2 -0.137 3.823 3.960 0.001 0.000 0.216 22 G HA3 -0.137 3.823 3.960 0.001 0.000 0.216 22 G C 1.562 176.518 174.900 0.093 0.000 1.154 22 G CA 0.390 45.542 45.100 0.086 0.000 0.784 22 G HN 0.240 nan 8.290 nan 0.000 0.538 23 I N -0.073 120.554 120.570 0.094 0.000 2.315 23 I HA 0.018 4.188 4.170 0.001 0.000 0.248 23 I C 2.289 178.396 176.117 -0.017 0.000 1.117 23 I CA 0.746 62.061 61.300 0.026 0.000 1.404 23 I CB -0.320 37.672 38.000 -0.013 0.000 1.071 23 I HN 0.072 nan 8.210 nan 0.000 0.419 24 F N 0.519 120.418 119.950 -0.085 0.000 2.128 24 F HA -0.044 4.484 4.527 0.001 0.000 0.295 24 F C 2.578 178.194 175.800 -0.307 0.000 1.100 24 F CA 1.635 59.491 58.000 -0.241 0.000 1.260 24 F CB -1.260 37.529 39.000 -0.353 0.000 1.009 24 F HN 0.054 nan 8.300 nan 0.000 0.476 25 G N -0.891 107.953 108.800 0.072 0.000 2.442 25 G HA2 -0.340 3.620 3.960 0.001 0.000 0.219 25 G HA3 -0.340 3.620 3.960 0.001 0.000 0.219 25 G C 1.236 176.169 174.900 0.055 0.000 1.141 25 G CA 1.345 46.519 45.100 0.124 0.000 0.763 25 G HN 0.345 nan 8.290 nan 0.000 0.554 26 D N -1.308 119.121 120.400 0.048 0.000 2.219 26 D HA -0.124 4.516 4.640 0.001 0.000 0.205 26 D C 1.912 178.208 176.300 -0.007 0.000 0.970 26 D CA 0.445 54.453 54.000 0.014 0.000 0.851 26 D CB -0.190 40.617 40.800 0.010 0.000 0.943 26 D HN 0.362 nan 8.370 nan 0.000 0.488 27 Y N 0.649 120.881 120.300 -0.112 0.000 2.200 27 Y HA -0.086 4.464 4.550 0.001 0.000 0.290 27 Y C 2.125 178.026 175.900 0.002 0.000 1.137 27 Y CA 1.702 59.756 58.100 -0.077 0.000 1.163 27 Y CB -0.567 37.789 38.460 -0.173 0.000 0.988 27 Y HN 0.018 nan 8.280 nan 0.000 0.518 28 A N 0.558 123.355 122.820 -0.037 0.000 1.865 28 A HA -0.282 4.039 4.320 0.001 0.000 0.217 28 A C 2.213 179.743 177.584 -0.090 0.000 1.191 28 A CA 2.251 54.242 52.037 -0.076 0.000 0.623 28 A CB -0.908 18.061 19.000 -0.052 0.000 0.826 28 A HN 0.490 nan 8.150 nan 0.000 0.444 29 K N 0.123 120.486 120.400 -0.062 0.000 2.044 29 K HA -0.116 4.204 4.320 0.001 0.000 0.210 29 K C 1.874 178.387 176.600 -0.145 0.000 1.049 29 K CA 1.949 58.197 56.287 -0.065 0.000 0.927 29 K CB -0.537 31.943 32.500 -0.033 0.000 0.713 29 K HN 0.347 nan 8.250 nan 0.000 0.443 30 A N -0.312 122.357 122.820 -0.250 0.000 2.125 30 A HA -0.128 4.192 4.320 0.001 0.000 0.219 30 A C 1.263 178.480 177.584 -0.612 0.000 1.156 30 A CA 1.484 53.260 52.037 -0.434 0.000 0.671 30 A CB -0.497 18.169 19.000 -0.555 0.000 0.794 30 A HN 0.530 nan 8.150 nan 0.000 0.459 31 H N -2.442 116.457 119.070 -0.286 0.000 3.058 31 H HA 0.110 4.666 4.556 0.001 0.000 0.266 31 H C -0.238 174.991 175.328 -0.166 0.000 1.135 31 H CA 0.374 56.263 56.048 -0.266 0.000 1.174 31 H CB 0.362 29.874 29.762 -0.417 0.000 1.581 31 H HN 0.509 nan 8.280 nan 0.000 0.553 32 D N 1.205 121.576 120.400 -0.048 0.000 2.689 32 D HA -0.173 4.467 4.640 0.001 0.000 0.237 32 D C -0.476 175.815 176.300 -0.015 0.000 1.148 32 D CA 0.104 54.090 54.000 -0.024 0.000 0.656 32 D CB -1.523 39.266 40.800 -0.020 0.000 1.050 32 D HN 0.324 nan 8.370 nan 0.000 0.426 33 L N -0.008 121.199 121.223 -0.026 0.000 2.462 33 L HA 0.384 4.724 4.340 0.001 0.000 0.272 33 L C 1.614 178.465 176.870 -0.032 0.000 1.166 33 L CA 0.044 54.864 54.840 -0.033 0.000 0.880 33 L CB 0.459 42.492 42.059 -0.043 0.000 1.142 33 L HN 0.272 nan 8.230 nan 0.000 0.473 34 A N 3.437 126.242 122.820 -0.026 0.000 2.346 34 A HA 0.137 4.457 4.320 0.001 0.000 0.255 34 A C 1.196 178.746 177.584 -0.056 0.000 1.113 34 A CA 0.044 52.066 52.037 -0.024 0.000 0.798 34 A CB 0.468 19.469 19.000 0.001 0.000 1.073 34 A HN 0.632 nan 8.150 nan 0.000 0.502 35 V N 0.972 120.844 119.914 -0.069 0.000 2.295 35 V HA -0.106 4.015 4.120 0.001 0.000 0.246 35 V C 2.286 178.353 176.094 -0.045 0.000 1.049 35 V CA 3.092 65.328 62.300 -0.107 0.000 1.024 35 V CB -1.139 30.615 31.823 -0.116 0.000 0.648 35 V HN 1.083 nan 8.190 nan 0.000 0.447 36 G N -0.851 107.946 108.800 -0.006 0.000 2.418 36 G HA2 -0.221 3.740 3.960 0.001 0.000 0.217 36 G HA3 -0.221 3.740 3.960 0.001 0.000 0.217 36 G C 1.444 176.307 174.900 -0.063 0.000 1.158 36 G CA 0.816 45.938 45.100 0.036 0.000 0.771 36 G HN 0.539 nan 8.290 nan 0.000 0.545 37 E N 0.352 120.511 120.200 -0.069 0.000 2.150 37 E HA -0.044 4.307 4.350 0.001 0.000 0.193 37 E C 2.825 179.381 176.600 -0.075 0.000 0.985 37 E CA 0.444 56.785 56.400 -0.097 0.000 0.814 37 E CB -0.359 29.302 29.700 -0.065 0.000 0.752 37 E HN 0.346 nan 8.360 nan 0.000 0.466 38 V N 1.130 121.020 119.914 -0.040 0.000 2.379 38 V HA -0.185 3.936 4.120 0.001 0.000 0.245 38 V C 2.293 178.428 176.094 0.068 0.000 1.044 38 V CA 1.642 63.956 62.300 0.023 0.000 1.036 38 V CB -0.505 31.327 31.823 0.016 0.000 0.664 38 V HN 0.178 nan 8.190 nan 0.000 0.453 39 S N -0.413 115.300 115.700 0.023 0.000 2.400 39 S HA -0.207 4.264 4.470 0.001 0.000 0.232 39 S C 1.980 176.568 174.600 -0.019 0.000 1.025 39 S CA 1.343 59.583 58.200 0.065 0.000 0.993 39 S CB -0.250 63.047 63.200 0.163 0.000 0.808 39 S HN 0.567 nan 8.310 nan 0.000 0.478 40 K N 0.708 120.955 120.400 -0.254 0.000 2.025 40 K HA -0.018 4.302 4.320 0.001 0.000 0.207 40 K C 2.108 178.666 176.600 -0.069 0.000 1.049 40 K CA 0.886 56.982 56.287 -0.320 0.000 0.933 40 K CB -0.546 31.689 32.500 -0.442 0.000 0.714 40 K HN 0.222 nan 8.250 nan 0.000 0.438 41 L N 1.459 122.679 121.223 -0.005 0.000 2.127 41 L HA -0.180 4.160 4.340 0.001 0.000 0.211 41 L C 2.073 179.059 176.870 0.194 0.000 1.089 41 L CA 1.271 56.161 54.840 0.083 0.000 0.757 41 L CB -0.188 41.884 42.059 0.021 0.000 0.899 41 L HN -0.100 nan 8.230 nan 0.000 0.434 42 V N -0.446 119.631 119.914 0.272 0.000 2.358 42 V HA -0.297 3.824 4.120 0.001 0.000 0.246 42 V C 2.580 178.733 176.094 0.098 0.000 1.047 42 V CA 1.996 64.490 62.300 0.323 0.000 1.035 42 V CB -0.721 31.240 31.823 0.230 0.000 0.658 42 V HN 0.512 nan 8.190 nan 0.000 0.452 43 K N 0.094 120.529 120.400 0.059 0.000 2.074 43 K HA -0.270 4.051 4.320 0.001 0.000 0.209 43 K C 2.389 178.958 176.600 -0.053 0.000 1.048 43 K CA 1.585 57.875 56.287 0.006 0.000 0.926 43 K CB -0.143 32.419 32.500 0.102 0.000 0.713 43 K HN 0.183 nan 8.250 nan 0.000 0.444 44 K N 0.617 121.025 120.400 0.015 0.000 2.026 44 K HA -0.082 4.239 4.320 0.001 0.000 0.208 44 K C 2.015 178.578 176.600 -0.061 0.000 1.048 44 K CA 1.428 57.741 56.287 0.044 0.000 0.929 44 K CB -0.432 32.165 32.500 0.162 0.000 0.713 44 K HN 0.259 nan 8.250 nan 0.000 0.439 45 A N 1.472 124.142 122.820 -0.250 0.000 1.883 45 A HA -0.166 4.154 4.320 0.001 0.000 0.217 45 A C 2.442 179.915 177.584 -0.184 0.000 1.186 45 A CA 1.557 53.249 52.037 -0.573 0.000 0.624 45 A CB -0.727 17.949 19.000 -0.540 0.000 0.822 45 A HN 0.295 nan 8.150 nan 0.000 0.444 46 L N 0.363 121.490 121.223 -0.160 0.000 2.012 46 L HA -0.207 4.134 4.340 0.001 0.000 0.210 46 L C 2.956 179.614 176.870 -0.353 0.000 1.073 46 L CA 1.797 56.444 54.840 -0.323 0.000 0.748 46 L CB -0.505 41.034 42.059 -0.868 0.000 0.891 46 L HN 0.612 nan 8.230 nan 0.000 0.431 47 S N -1.568 113.908 115.700 -0.373 0.000 2.515 47 S HA -0.145 4.326 4.470 0.001 0.000 0.231 47 S C 1.497 176.119 174.600 0.037 0.000 0.987 47 S CA 1.206 59.379 58.200 -0.045 0.000 0.936 47 S CB -0.566 62.678 63.200 0.074 0.000 0.766 47 S HN 0.432 nan 8.310 nan 0.000 0.528 48 N N 0.755 119.446 118.700 -0.015 0.000 2.422 48 N HA 0.121 4.862 4.740 0.001 0.000 0.181 48 N C 1.635 177.127 175.510 -0.030 0.000 1.080 48 N CA 0.349 53.404 53.050 0.008 0.000 0.893 48 N CB 0.144 38.654 38.487 0.038 0.000 0.973 48 N HN 0.462 nan 8.380 nan 0.000 0.456 49 E N -1.070 119.090 120.200 -0.065 0.000 2.447 49 E HA 0.045 4.396 4.350 0.001 0.000 0.204 49 E C -0.654 175.705 176.600 -0.402 0.000 0.977 49 E CA 0.204 56.481 56.400 -0.206 0.000 0.950 49 E CB 0.543 30.122 29.700 -0.202 0.000 0.975 49 E HN 0.348 nan 8.360 nan 0.000 0.496 50 Y N 0.409 120.749 120.300 0.067 0.000 2.470 50 Y HA 0.244 4.794 4.550 0.001 0.000 0.352 50 Y C -1.949 174.049 175.900 0.164 0.000 0.967 50 Y CA -1.794 56.390 58.100 0.139 0.000 1.121 50 Y CB 1.253 39.872 38.460 0.266 0.000 1.149 50 Y HN 0.046 nan 8.280 nan 0.000 0.641 51 P HA -0.115 nan 4.420 nan 0.000 0.234 51 P C 0.330 177.709 177.300 0.133 0.000 1.167 51 P CA 1.114 64.301 63.100 0.144 0.000 0.763 51 P CB 0.517 32.262 31.700 0.075 0.000 0.835 52 Q N -0.669 119.211 119.800 0.134 0.000 2.302 52 Q HA 0.147 4.488 4.340 0.001 0.000 0.202 52 Q C 1.110 177.142 176.000 0.054 0.000 0.936 52 Q CA 0.457 56.303 55.803 0.071 0.000 0.886 52 Q CB -0.324 28.435 28.738 0.035 0.000 0.986 52 Q HN 0.273 nan 8.270 nan 0.000 0.487 53 L N 0.414 121.704 121.223 0.112 0.000 2.421 53 L HA 0.322 4.663 4.340 0.001 0.000 0.263 53 L C -0.147 176.714 176.870 -0.015 0.000 1.122 53 L CA -0.557 54.263 54.840 -0.034 0.000 0.804 53 L CB 1.296 43.284 42.059 -0.118 0.000 1.150 53 L HN -0.073 nan 8.230 nan 0.000 0.457 54 S N 1.398 116.966 115.700 -0.219 0.000 2.474 54 S HA 0.583 5.053 4.470 0.001 0.000 0.321 54 S C -0.777 173.770 174.600 -0.087 0.000 1.080 54 S CA -0.449 57.723 58.200 -0.046 0.000 1.106 54 S CB 0.353 63.533 63.200 -0.033 0.000 0.984 54 S HN 0.198 nan 8.310 nan 0.000 0.464 55 F N 2.977 123.066 119.950 0.232 0.000 2.480 55 F HA 0.667 5.195 4.527 0.001 0.000 0.329 55 F C 0.646 176.622 175.800 0.293 0.000 1.091 55 F CA -0.960 57.210 58.000 0.282 0.000 0.972 55 F CB 1.451 40.557 39.000 0.178 0.000 1.150 55 F HN 0.451 nan 8.300 nan 0.000 0.467 56 R N 1.458 122.217 120.500 0.432 0.000 2.808 56 R HA 0.642 4.983 4.340 0.001 0.000 0.272 56 R C -2.319 174.091 176.300 0.184 0.000 0.995 56 R CA -0.981 55.224 56.100 0.175 0.000 0.917 56 R CB 1.874 32.049 30.300 -0.208 0.000 1.217 56 R HN 0.669 nan 8.270 nan 0.000 0.471 57 Y N 1.342 121.649 120.300 0.013 0.000 2.350 57 Y HA 0.544 5.095 4.550 0.001 0.000 0.338 57 Y C -0.998 174.878 175.900 -0.040 0.000 0.961 57 Y CA -0.824 57.281 58.100 0.008 0.000 1.100 57 Y CB 1.852 40.327 38.460 0.025 0.000 1.179 57 Y HN 0.593 nan 8.280 nan 0.000 0.454 58 R N 3.678 123.752 120.500 -0.711 0.000 2.832 58 R HA 0.282 4.623 4.340 0.001 0.000 0.271 58 R C -0.392 175.411 176.300 -0.828 0.000 0.996 58 R CA -0.454 55.299 56.100 -0.578 0.000 0.977 58 R CB 1.321 31.418 30.300 -0.339 0.000 1.168 58 R HN 0.871 nan 8.270 nan 0.000 0.482 59 D N -0.717 119.436 120.400 -0.412 0.000 2.440 59 D HA 0.093 4.734 4.640 0.001 0.000 0.216 59 D C -0.456 175.744 176.300 -0.167 0.000 1.150 59 D CA -0.001 53.846 54.000 -0.255 0.000 0.832 59 D CB 0.947 41.711 40.800 -0.061 0.000 0.992 59 D HN 0.130 nan 8.370 nan 0.000 0.502 60 S N -0.113 115.475 115.700 -0.187 0.000 2.556 60 S HA 0.511 4.981 4.470 0.001 0.000 0.280 60 S C -1.835 172.663 174.600 -0.170 0.000 1.141 60 S CA -0.681 57.432 58.200 -0.144 0.000 0.883 60 S CB 1.379 64.517 63.200 -0.104 0.000 1.103 60 S HN 0.184 nan 8.310 nan 0.000 0.453 61 I N 3.945 124.406 120.570 -0.182 0.000 2.499 61 I HA 0.400 4.570 4.170 0.001 0.000 0.288 61 I C -0.345 175.658 176.117 -0.189 0.000 1.048 61 I CA -0.834 60.321 61.300 -0.241 0.000 1.062 61 I CB 2.142 39.882 38.000 -0.433 0.000 1.238 61 I HN 0.549 nan 8.210 nan 0.000 0.426 62 K N 5.556 125.868 120.400 -0.145 0.000 2.144 62 K HA 0.444 4.765 4.320 0.001 0.000 0.270 62 K C 0.388 176.936 176.600 -0.087 0.000 1.005 62 K CA -0.923 55.308 56.287 -0.093 0.000 0.932 62 K CB 1.502 33.967 32.500 -0.058 0.000 1.021 62 K HN 0.263 nan 8.250 nan 0.000 0.462 63 K N 1.173 121.541 120.400 -0.053 0.000 2.160 63 K HA -0.170 4.151 4.320 0.001 0.000 0.206 63 K C 2.038 178.632 176.600 -0.010 0.000 1.047 63 K CA 2.311 58.580 56.287 -0.030 0.000 0.930 63 K CB -0.929 31.571 32.500 -0.000 0.000 0.720 63 K HN 0.993 nan 8.250 nan 0.000 0.450 64 T N -0.979 113.570 114.554 -0.008 0.000 2.699 64 T HA -0.188 4.163 4.350 0.001 0.000 0.268 64 T C 1.757 176.478 174.700 0.035 0.000 1.036 64 T CA 1.435 63.540 62.100 0.008 0.000 1.147 64 T CB -0.217 68.653 68.868 0.003 0.000 0.862 64 T HN 0.347 nan 8.240 nan 0.000 0.446 65 E N 1.041 121.259 120.200 0.030 0.000 2.023 65 E HA -0.070 4.280 4.350 0.001 0.000 0.196 65 E C 2.305 179.033 176.600 0.213 0.000 1.003 65 E CA 1.570 58.035 56.400 0.109 0.000 0.809 65 E CB -0.433 29.297 29.700 0.049 0.000 0.755 65 E HN 0.549 nan 8.360 nan 0.000 0.449 66 I N 1.742 122.378 120.570 0.109 0.000 2.087 66 I HA -0.347 3.823 4.170 0.001 0.000 0.240 66 I C 2.225 178.453 176.117 0.185 0.000 1.054 66 I CA 1.072 62.507 61.300 0.224 0.000 1.311 66 I CB -0.494 37.536 38.000 0.050 0.000 1.024 66 I HN 0.106 nan 8.210 nan 0.000 0.402 67 N N 0.402 119.161 118.700 0.098 0.000 2.094 67 N HA -0.238 4.503 4.740 0.001 0.000 0.191 67 N C 1.858 177.410 175.510 0.071 0.000 1.023 67 N CA 1.472 54.563 53.050 0.069 0.000 0.857 67 N CB -0.307 38.202 38.487 0.036 0.000 1.013 67 N HN 0.331 nan 8.380 nan 0.000 0.426 68 E N 0.402 120.653 120.200 0.085 0.000 2.152 68 E HA 0.100 4.451 4.350 0.001 0.000 0.192 68 E C 1.764 178.408 176.600 0.072 0.000 0.983 68 E CA 0.826 57.268 56.400 0.071 0.000 0.818 68 E CB -0.272 29.472 29.700 0.073 0.000 0.758 68 E HN 0.342 nan 8.360 nan 0.000 0.467 69 A N 0.013 122.899 122.820 0.111 0.000 1.930 69 A HA -0.118 4.203 4.320 0.001 0.000 0.217 69 A C 1.984 179.594 177.584 0.043 0.000 1.175 69 A CA 0.933 53.006 52.037 0.060 0.000 0.627 69 A CB -0.467 18.564 19.000 0.051 0.000 0.815 69 A HN 0.270 nan 8.150 nan 0.000 0.443 70 L N -0.204 121.062 121.223 0.071 0.000 2.056 70 L HA -0.072 4.269 4.340 0.001 0.000 0.207 70 L C 2.312 179.199 176.870 0.029 0.000 1.078 70 L CA 2.138 57.007 54.840 0.048 0.000 0.749 70 L CB -0.695 41.399 42.059 0.058 0.000 0.901 70 L HN 0.433 nan 8.230 nan 0.000 0.433 71 K N -0.580 119.838 120.400 0.029 0.000 2.097 71 K HA -0.184 4.136 4.320 0.001 0.000 0.206 71 K C 1.933 178.539 176.600 0.010 0.000 1.049 71 K CA 1.273 57.570 56.287 0.018 0.000 0.933 71 K CB 0.061 32.572 32.500 0.018 0.000 0.717 71 K HN 0.181 nan 8.250 nan 0.000 0.442 72 K N 0.032 120.438 120.400 0.010 0.000 2.439 72 K HA -0.015 4.306 4.320 0.001 0.000 0.197 72 K C 1.652 178.248 176.600 -0.007 0.000 1.041 72 K CA 0.655 56.941 56.287 -0.001 0.000 0.970 72 K CB 0.146 32.643 32.500 -0.005 0.000 0.773 72 K HN 0.179 nan 8.250 nan 0.000 0.479 73 I N -0.124 120.444 120.570 -0.003 0.000 2.429 73 I HA -0.074 4.097 4.170 0.001 0.000 0.247 73 I C 0.377 176.493 176.117 -0.002 0.000 1.099 73 I CA 0.583 61.881 61.300 -0.004 0.000 1.422 73 I CB 0.268 38.267 38.000 -0.002 0.000 1.112 73 I HN 0.040 nan 8.210 nan 0.000 0.430 74 D N -0.065 120.336 120.400 0.002 0.000 2.970 74 D HA 0.196 4.836 4.640 0.001 0.000 0.230 74 D C -2.142 174.160 176.300 0.004 0.000 1.276 74 D CA -1.688 52.313 54.000 0.002 0.000 0.910 74 D CB 2.131 42.933 40.800 0.003 0.000 1.590 74 D HN -0.204 nan 8.370 nan 0.000 0.551 75 P HA -0.039 nan 4.420 nan 0.000 0.228 75 P C -0.037 177.265 177.300 0.002 0.000 1.151 75 P CA 0.715 63.816 63.100 0.002 0.000 0.770 75 P CB 0.373 32.073 31.700 -0.000 0.000 0.786 76 D N -0.931 119.471 120.400 0.004 0.000 2.339 76 D HA 0.074 4.714 4.640 0.001 0.000 0.217 76 D C 0.555 176.859 176.300 0.008 0.000 1.050 76 D CA 0.236 54.239 54.000 0.005 0.000 0.856 76 D CB 0.410 41.213 40.800 0.005 0.000 0.922 76 D HN 0.163 nan 8.370 nan 0.000 0.518 77 L N -0.260 120.968 121.223 0.010 0.000 2.360 77 L HA 0.442 4.782 4.340 0.001 0.000 0.271 77 L C 1.494 178.375 176.870 0.017 0.000 1.057 77 L CA 0.104 54.953 54.840 0.015 0.000 0.803 77 L CB 1.116 43.185 42.059 0.017 0.000 1.207 77 L HN 0.194 nan 8.230 nan 0.000 0.445 78 G N 1.701 110.515 108.800 0.023 0.000 2.147 78 G HA2 -0.211 3.750 3.960 0.001 0.000 0.244 78 G HA3 -0.211 3.750 3.960 0.001 0.000 0.244 78 G C 0.703 175.607 174.900 0.007 0.000 1.005 78 G CA 0.224 45.339 45.100 0.024 0.000 0.713 78 G HN 1.119 nan 8.290 nan 0.000 0.515 79 G N 0.090 108.889 108.800 -0.001 0.000 3.518 79 G HA2 0.527 4.487 3.960 0.001 0.000 0.273 79 G HA3 0.527 4.487 3.960 0.001 0.000 0.273 79 G C 0.506 175.373 174.900 -0.055 0.000 1.199 79 G CA 1.011 46.096 45.100 -0.024 0.000 0.899 79 G HN 1.394 nan 8.290 nan 0.000 0.533 80 T N -1.660 112.864 114.554 -0.050 0.000 2.848 80 T HA 0.752 5.103 4.350 0.001 0.000 0.285 80 T C -0.947 173.671 174.700 -0.136 0.000 0.995 80 T CA -0.768 61.261 62.100 -0.118 0.000 0.970 80 T CB 2.633 71.523 68.868 0.037 0.000 0.976 80 T HN -0.011 nan 8.240 nan 0.000 0.441 81 L N 2.837 123.852 121.223 -0.347 0.000 2.565 81 L HA 0.474 4.815 4.340 0.001 0.000 0.261 81 L C -0.909 175.691 176.870 -0.450 0.000 0.932 81 L CA -0.809 53.902 54.840 -0.215 0.000 0.878 81 L CB 2.083 44.072 42.059 -0.116 0.000 1.333 81 L HN 0.766 nan 8.230 nan 0.000 0.409 82 F N 1.725 121.675 119.950 0.000 0.000 2.619 82 F HA 0.245 4.773 4.527 0.001 0.000 0.281 82 F C 0.536 176.335 175.800 -0.001 0.000 1.065 82 F CA -0.066 57.934 58.000 0.000 0.000 1.304 82 F CB 0.729 39.729 39.000 0.000 0.000 1.059 82 F HN 0.028 nan 8.300 nan 0.000 0.648 83 V N 0.505 120.523 119.914 0.173 0.000 2.347 83 V HA 0.207 4.328 4.120 0.001 0.000 0.280 83 V C 0.734 176.854 176.094 0.045 0.000 1.021 83 V CA -0.210 62.143 62.300 0.088 0.000 0.847 83 V CB 1.226 33.095 31.823 0.076 0.000 0.990 83 V HN 0.146 nan 8.190 nan 0.000 0.444 84 S N 3.512 119.226 115.700 0.022 0.000 2.348 84 S HA -0.110 4.361 4.470 0.001 0.000 0.221 84 S C 1.218 175.819 174.600 0.003 0.000 1.033 84 S CA 1.584 59.786 58.200 0.003 0.000 1.010 84 S CB -0.172 63.026 63.200 -0.002 0.000 0.891 84 S HN 0.954 nan 8.310 nan 0.000 0.442 85 N N 2.305 121.008 118.700 0.005 0.000 2.994 85 N HA 0.107 4.848 4.740 0.001 0.000 0.306 85 N C -0.654 174.856 175.510 0.000 0.000 1.348 85 N CA -0.135 52.914 53.050 -0.001 0.000 1.109 85 N CB -0.012 38.474 38.487 -0.003 0.000 1.415 85 N HN 0.278 nan 8.380 nan 0.000 0.529 86 S N -0.222 115.481 115.700 0.005 0.000 2.585 86 S HA 0.693 5.164 4.470 0.001 0.000 0.277 86 S C 0.255 174.848 174.600 -0.012 0.000 1.241 86 S CA -0.587 57.617 58.200 0.006 0.000 1.041 86 S CB 1.642 64.858 63.200 0.026 0.000 0.987 86 S HN 0.483 nan 8.310 nan 0.000 0.512 87 S N 1.194 116.883 115.700 -0.018 0.000 2.625 87 S HA 0.712 5.183 4.470 0.001 0.000 0.271 87 S C -0.797 173.780 174.600 -0.038 0.000 1.161 87 S CA -1.156 57.020 58.200 -0.041 0.000 0.820 87 S CB 0.668 63.838 63.200 -0.050 0.000 1.137 87 S HN 1.407 nan 8.310 nan 0.000 0.470 88 I N -1.296 119.238 120.570 -0.060 0.000 2.465 88 I HA 0.681 4.852 4.170 0.001 0.000 0.291 88 I C -1.138 174.945 176.117 -0.057 0.000 1.014 88 I CA -0.861 60.412 61.300 -0.045 0.000 1.093 88 I CB 1.887 39.863 38.000 -0.040 0.000 1.267 88 I HN 0.603 nan 8.210 nan 0.000 0.431 89 K N 6.364 126.742 120.400 -0.036 0.000 2.484 89 K HA 0.438 4.758 4.320 0.001 0.000 0.226 89 K C -2.607 173.974 176.600 -0.031 0.000 1.031 89 K CA -1.538 54.723 56.287 -0.043 0.000 1.026 89 K CB 0.942 33.425 32.500 -0.028 0.000 1.412 89 K HN 0.425 nan 8.250 nan 0.000 0.492 90 P HA -0.051 nan 4.420 nan 0.000 0.262 90 P C -0.208 177.065 177.300 -0.046 0.000 1.199 90 P CA 0.048 63.115 63.100 -0.054 0.000 0.763 90 P CB 0.473 32.105 31.700 -0.113 0.000 0.790 91 D N 1.431 121.815 120.400 -0.026 0.000 2.392 91 D HA -0.058 4.583 4.640 0.001 0.000 0.228 91 D C 1.546 177.851 176.300 0.009 0.000 1.003 91 D CA 0.451 54.450 54.000 -0.003 0.000 0.917 91 D CB -0.393 40.407 40.800 0.001 0.000 0.890 91 D HN 0.419 nan 8.370 nan 0.000 0.532 92 G N -0.861 107.931 108.800 -0.014 0.000 3.020 92 G HA2 0.448 4.409 3.960 0.001 0.000 0.217 92 G HA3 0.448 4.409 3.960 0.001 0.000 0.217 92 G C 0.856 175.821 174.900 0.107 0.000 1.144 92 G CA -0.165 44.948 45.100 0.022 0.000 0.760 92 G HN 0.651 nan 8.290 nan 0.000 0.548 93 G N -0.359 108.451 108.800 0.017 0.000 2.860 93 G HA2 -0.080 3.881 3.960 0.001 0.000 0.553 93 G HA3 -0.080 3.881 3.960 0.001 0.000 0.553 93 G C -0.730 174.066 174.900 -0.174 0.000 1.439 93 G CA -0.287 44.736 45.100 -0.128 0.000 0.879 93 G HN 0.518 nan 8.290 nan 0.000 0.545 94 I N -0.440 119.921 120.570 -0.349 0.000 2.441 94 I HA 0.568 4.739 4.170 0.001 0.000 0.295 94 I C 0.446 176.493 176.117 -0.116 0.000 0.994 94 I CA -0.869 60.324 61.300 -0.178 0.000 1.144 94 I CB 2.030 39.948 38.000 -0.138 0.000 1.314 94 I HN 0.471 nan 8.210 nan 0.000 0.445 95 V N 5.387 125.339 119.914 0.064 0.000 2.459 95 V HA 0.538 4.658 4.120 0.001 0.000 0.295 95 V C -0.179 176.039 176.094 0.207 0.000 1.029 95 V CA -0.615 61.795 62.300 0.183 0.000 0.874 95 V CB 1.552 33.518 31.823 0.238 0.000 0.985 95 V HN 0.728 nan 8.190 nan 0.000 0.438 96 E N 2.327 122.688 120.200 0.268 0.000 2.392 96 E HA 0.788 5.139 4.350 0.001 0.000 0.269 96 E C -1.675 175.132 176.600 0.346 0.000 0.924 96 E CA -0.835 55.753 56.400 0.314 0.000 0.784 96 E CB 2.827 32.738 29.700 0.352 0.000 1.292 96 E HN 0.440 nan 8.360 nan 0.000 0.447 97 V N 1.084 121.096 119.914 0.163 0.000 2.656 97 V HA 0.332 4.453 4.120 0.001 0.000 0.307 97 V C -0.341 175.544 176.094 -0.349 0.000 1.051 97 V CA -1.035 61.108 62.300 -0.261 0.000 0.893 97 V CB 1.624 33.154 31.823 -0.488 0.000 0.999 97 V HN 0.522 nan 8.190 nan 0.000 0.426 98 K N 3.544 123.462 120.400 -0.803 0.000 2.349 98 K HA 0.216 4.536 4.320 0.001 0.000 0.288 98 K C -0.202 176.044 176.600 -0.591 0.000 1.058 98 K CA -0.391 55.241 56.287 -1.091 0.000 0.953 98 K CB 0.642 32.305 32.500 -1.395 0.000 0.997 98 K HN 0.970 nan 8.250 nan 0.000 0.477 99 D N 2.646 122.789 120.400 -0.428 0.000 2.447 99 D HA 0.004 4.644 4.640 0.001 0.000 0.265 99 D C 0.435 176.534 176.300 -0.335 0.000 1.250 99 D CA -0.269 53.557 54.000 -0.291 0.000 1.046 99 D CB 0.411 41.138 40.800 -0.123 0.000 1.095 99 D HN 0.360 nan 8.370 nan 0.000 0.555 100 D N -1.613 118.529 120.400 -0.431 0.000 2.265 100 D HA -0.149 4.492 4.640 0.001 0.000 0.208 100 D C 0.447 176.362 176.300 -0.642 0.000 0.977 100 D CA 1.102 54.741 54.000 -0.601 0.000 0.871 100 D CB -0.264 40.061 40.800 -0.791 0.000 0.925 100 D HN 0.448 nan 8.370 nan 0.000 0.485 101 Y N -1.181 119.048 120.300 -0.118 0.000 2.708 101 Y HA 0.400 4.951 4.550 0.001 0.000 0.287 101 Y C 1.850 177.679 175.900 -0.118 0.000 1.145 101 Y CA -0.172 57.871 58.100 -0.095 0.000 1.249 101 Y CB 0.382 38.800 38.460 -0.070 0.000 1.152 101 Y HN -0.067 nan 8.280 nan 0.000 0.532 102 G N -0.526 108.207 108.800 -0.112 0.000 2.220 102 G HA2 -0.297 3.664 3.960 0.001 0.000 0.269 102 G HA3 -0.297 3.664 3.960 0.001 0.000 0.269 102 G C 0.257 175.033 174.900 -0.207 0.000 0.977 102 G CA 0.237 45.239 45.100 -0.164 0.000 0.634 102 G HN 0.282 nan 8.290 nan 0.000 0.539 103 E N -0.474 119.653 120.200 -0.123 0.000 2.366 103 E HA 0.385 4.735 4.350 0.001 0.000 0.266 103 E C -0.153 176.306 176.600 -0.235 0.000 1.051 103 E CA -0.609 55.744 56.400 -0.079 0.000 0.884 103 E CB 0.421 30.133 29.700 0.019 0.000 1.006 103 E HN 0.374 nan 8.360 nan 0.000 0.417 104 W N 2.606 123.915 121.300 0.015 0.000 2.361 104 W HA 0.249 4.910 4.660 0.001 0.000 0.309 104 W C 0.487 177.010 176.519 0.007 0.000 1.122 104 W CA -0.544 56.806 57.345 0.008 0.000 1.208 104 W CB 0.854 30.333 29.460 0.031 0.000 1.246 104 W HN -0.055 nan 8.180 nan 0.000 0.490 105 R N 2.854 123.463 120.500 0.182 0.000 2.387 105 R HA 0.379 4.720 4.340 0.001 0.000 0.314 105 R C -0.755 175.660 176.300 0.192 0.000 0.958 105 R CA -1.222 54.958 56.100 0.133 0.000 0.846 105 R CB 1.369 31.705 30.300 0.060 0.000 1.147 105 R HN 0.413 nan 8.270 nan 0.000 0.447 106 V N 4.005 124.034 119.914 0.192 0.000 2.470 106 V HA 0.044 4.164 4.120 0.001 0.000 0.276 106 V C 0.613 176.850 176.094 0.238 0.000 1.040 106 V CA 0.308 62.731 62.300 0.204 0.000 1.008 106 V CB 1.201 33.143 31.823 0.198 0.000 0.990 106 V HN 0.615 nan 8.190 nan 0.000 0.477 107 V N 6.895 126.932 119.914 0.205 0.000 3.621 107 V HA 0.476 4.596 4.120 0.001 0.000 0.263 107 V C 0.174 176.340 176.094 0.121 0.000 1.272 107 V CA 0.646 63.064 62.300 0.197 0.000 1.080 107 V CB 0.700 32.637 31.823 0.191 0.000 0.816 107 V HN 0.775 nan 8.190 nan 0.000 0.451 108 L N -0.090 121.182 121.223 0.081 0.000 2.611 108 L HA 0.625 4.966 4.340 0.001 0.000 0.260 108 L C -1.579 175.261 176.870 -0.050 0.000 0.924 108 L CA -0.201 54.641 54.840 0.004 0.000 0.901 108 L CB 2.152 44.223 42.059 0.020 0.000 1.369 108 L HN -0.171 nan 8.230 nan 0.000 0.415 109 V N 3.277 123.090 119.914 -0.170 0.000 2.709 109 V HA 1.025 5.146 4.120 0.001 0.000 0.308 109 V C -0.282 175.516 176.094 -0.494 0.000 1.062 109 V CA -0.031 62.087 62.300 -0.303 0.000 0.901 109 V CB 1.517 33.125 31.823 -0.359 0.000 1.003 109 V HN 1.015 nan 8.190 nan 0.000 0.425 110 A N 3.256 125.824 122.820 -0.421 0.000 2.515 110 A HA 0.945 5.265 4.320 0.001 0.000 0.298 110 A C -1.114 176.304 177.584 -0.277 0.000 1.059 110 A CA -0.563 51.265 52.037 -0.350 0.000 0.698 110 A CB 2.196 21.137 19.000 -0.099 0.000 1.289 110 A HN 0.829 nan 8.150 nan 0.000 0.404 111 E N -0.114 119.969 120.200 -0.195 0.000 2.367 111 E HA 0.754 5.104 4.350 0.001 0.000 0.273 111 E C -0.972 175.617 176.600 -0.017 0.000 0.903 111 E CA -0.359 55.989 56.400 -0.087 0.000 0.764 111 E CB 2.237 31.917 29.700 -0.034 0.000 1.252 111 E HN 1.301 nan 8.360 nan 0.000 0.446 112 A N 3.596 126.384 122.820 -0.054 0.000 2.385 112 A HA 0.604 4.924 4.320 0.001 0.000 0.290 112 A C -1.236 176.192 177.584 -0.259 0.000 1.094 112 A CA -0.845 51.129 52.037 -0.105 0.000 0.729 112 A CB 0.866 19.801 19.000 -0.109 0.000 1.194 112 A HN 0.316 nan 8.150 nan 0.000 0.442 113 K N 1.743 121.976 120.400 -0.278 0.000 2.259 113 K HA 0.555 4.875 4.320 0.001 0.000 0.249 113 K C -1.299 175.114 176.600 -0.310 0.000 0.942 113 K CA -0.464 55.654 56.287 -0.282 0.000 0.816 113 K CB 1.842 34.267 32.500 -0.125 0.000 1.155 113 K HN 0.879 nan 8.250 nan 0.000 0.428 114 H N 0.550 119.715 119.070 0.158 0.000 2.609 114 H HA 0.334 4.890 4.556 0.001 0.000 0.344 114 H C -0.794 174.706 175.328 0.287 0.000 1.040 114 H CA -0.622 55.564 56.048 0.230 0.000 1.216 114 H CB 2.200 32.062 29.762 0.166 0.000 1.529 114 H HN 0.302 nan 8.280 nan 0.000 0.519 115 Q N 2.041 122.169 119.800 0.548 0.000 2.284 115 Q HA 0.489 4.829 4.340 0.001 0.000 0.269 115 Q C -1.107 174.974 176.000 0.136 0.000 1.026 115 Q CA -0.690 55.307 55.803 0.324 0.000 0.831 115 Q CB 2.242 31.173 28.738 0.322 0.000 1.322 115 Q HN 1.062 nan 8.270 nan 0.000 0.419 116 G N 3.248 112.085 108.800 0.062 0.000 2.798 116 G HA2 -0.124 3.836 3.960 0.001 0.000 0.658 116 G HA3 -0.124 3.836 3.960 0.001 0.000 0.658 116 G C -0.107 174.813 174.900 0.034 0.000 1.148 116 G CA -0.483 44.619 45.100 0.003 0.000 1.200 116 G HN 0.627 nan 8.290 nan 0.000 0.519 117 K N 0.363 120.779 120.400 0.027 0.000 2.487 117 K HA 0.012 4.333 4.320 0.001 0.000 0.192 117 K C 1.534 178.142 176.600 0.012 0.000 1.027 117 K CA 0.331 56.632 56.287 0.024 0.000 1.054 117 K CB 0.200 32.713 32.500 0.022 0.000 0.824 117 K HN 0.551 nan 8.250 nan 0.000 0.510 118 D N 1.696 122.099 120.400 0.005 0.000 2.116 118 D HA -0.199 4.441 4.640 0.001 0.000 0.193 118 D C 1.792 178.094 176.300 0.003 0.000 0.998 118 D CA 1.262 55.262 54.000 -0.000 0.000 0.836 118 D CB -0.120 40.674 40.800 -0.009 0.000 0.951 118 D HN 0.245 nan 8.370 nan 0.000 0.449 119 I N 0.800 121.375 120.570 0.007 0.000 2.335 119 I HA -0.229 3.942 4.170 0.001 0.000 0.251 119 I C 2.447 178.567 176.117 0.006 0.000 1.129 119 I CA 0.623 61.928 61.300 0.008 0.000 1.402 119 I CB -0.200 37.808 38.000 0.012 0.000 1.069 119 I HN -0.013 nan 8.210 nan 0.000 0.424 120 I N 0.784 121.358 120.570 0.006 0.000 2.193 120 I HA -0.256 3.915 4.170 0.001 0.000 0.240 120 I C 2.282 178.401 176.117 0.003 0.000 1.084 120 I CA 1.185 62.487 61.300 0.004 0.000 1.365 120 I CB -0.565 37.437 38.000 0.004 0.000 1.064 120 I HN 0.272 nan 8.210 nan 0.000 0.410 121 N N 1.691 120.393 118.700 0.003 0.000 2.037 121 N HA -0.214 4.527 4.740 0.001 0.000 0.196 121 N C 1.793 177.304 175.510 0.001 0.000 1.034 121 N CA 2.066 55.117 53.050 0.002 0.000 0.861 121 N CB -0.646 37.842 38.487 0.002 0.000 1.039 121 N HN 0.546 nan 8.380 nan 0.000 0.427 122 I N -2.644 117.927 120.570 0.001 0.000 3.578 122 I HA 0.169 4.340 4.170 0.001 0.000 0.295 122 I C 1.919 178.036 176.117 0.001 0.000 1.280 122 I CA 0.418 61.718 61.300 0.001 0.000 1.347 122 I CB 0.054 38.054 38.000 0.001 0.000 1.051 122 I HN -0.112 nan 8.210 nan 0.000 0.460 123 R N 1.769 122.270 120.500 0.001 0.000 2.193 123 R HA 0.115 4.456 4.340 0.001 0.000 0.213 123 R C 0.605 176.905 176.300 -0.000 0.000 1.055 123 R CA 0.678 56.778 56.100 0.000 0.000 0.995 123 R CB -0.182 30.118 30.300 -0.000 0.000 0.893 123 R HN 0.612 nan 8.270 nan 0.000 0.459 124 N N -2.276 116.424 118.700 -0.000 0.000 2.982 124 N HA 0.232 4.972 4.740 0.001 0.000 0.319 124 N C 0.734 176.244 175.510 -0.000 0.000 1.372 124 N CA -0.156 52.894 53.050 -0.000 0.000 0.735 124 N CB 0.355 38.842 38.487 -0.000 0.000 1.158 124 N HN -0.006 nan 8.380 nan 0.000 0.505 125 G N -0.169 108.630 108.800 -0.000 0.000 3.695 125 G HA2 0.203 4.163 3.960 0.001 0.000 0.277 125 G HA3 0.203 4.163 3.960 0.001 0.000 0.277 125 G C -0.741 174.159 174.900 0.000 0.000 1.001 125 G CA -0.132 44.968 45.100 -0.000 0.000 0.837 125 G HN 0.164 nan 8.290 nan 0.000 0.492 126 L N 2.143 123.367 121.223 0.000 0.000 2.325 126 L HA 0.471 4.812 4.340 0.001 0.000 0.284 126 L C 0.087 176.957 176.870 0.000 0.000 1.089 126 L CA -0.419 54.421 54.840 0.001 0.000 0.836 126 L CB 0.433 42.492 42.059 0.001 0.000 1.184 126 L HN -0.027 nan 8.230 nan 0.000 0.444 127 L N 6.146 127.370 121.223 0.000 0.000 2.380 127 L HA 0.389 4.730 4.340 0.001 0.000 0.273 127 L C 0.413 177.283 176.870 -0.000 0.000 1.138 127 L CA -0.500 54.340 54.840 -0.000 0.000 0.832 127 L CB 1.051 43.109 42.059 -0.001 0.000 1.124 127 L HN 0.552 nan 8.230 nan 0.000 0.454 128 V N 0.261 120.174 119.914 -0.001 0.000 3.547 128 V HA 1.025 5.146 4.120 0.001 0.000 0.289 128 V C 0.395 176.488 176.094 -0.001 0.000 1.226 128 V CA -0.108 62.192 62.300 -0.000 0.000 0.966 128 V CB 0.942 32.765 31.823 -0.000 0.000 1.255 128 V HN 0.988 nan 8.190 nan 0.000 0.466 129 G N 0.276 109.076 108.800 -0.001 0.000 2.705 129 G HA2 -0.142 3.818 3.960 0.001 0.000 0.686 129 G HA3 -0.142 3.818 3.960 0.001 0.000 0.686 129 G C 0.116 175.016 174.900 -0.001 0.000 1.285 129 G CA 0.177 45.276 45.100 -0.002 0.000 0.800 129 G HN 1.550 nan 8.290 nan 0.000 0.611 130 K N -0.190 120.210 120.400 -0.001 0.000 2.127 130 K HA -0.219 4.101 4.320 0.001 0.000 0.208 130 K C 1.680 178.280 176.600 -0.000 0.000 1.047 130 K CA 1.956 58.243 56.287 -0.000 0.000 0.927 130 K CB -0.146 32.353 32.500 -0.001 0.000 0.716 130 K HN 0.762 nan 8.250 nan 0.000 0.450 131 R N 0.312 120.811 120.500 -0.001 0.000 2.935 131 R HA 0.294 4.634 4.340 0.001 0.000 0.354 131 R C 0.150 176.450 176.300 -0.001 0.000 1.206 131 R CA -0.059 56.041 56.100 -0.001 0.000 1.082 131 R CB 0.067 30.367 30.300 -0.001 0.000 1.431 131 R HN 0.216 nan 8.270 nan 0.000 0.582 132 G N 2.370 111.170 108.800 -0.000 0.000 2.421 132 G HA2 -0.304 3.656 3.960 0.001 0.000 0.300 132 G HA3 -0.304 3.656 3.960 0.001 0.000 0.300 132 G C 0.208 175.107 174.900 -0.001 0.000 0.974 132 G CA 1.034 46.134 45.100 -0.000 0.000 1.062 132 G HN 0.801 nan 8.290 nan 0.000 0.514 133 D N -2.104 118.296 120.400 -0.001 0.000 2.267 133 D HA 0.007 4.648 4.640 0.001 0.000 0.297 133 D C 0.743 177.042 176.300 -0.002 0.000 1.087 133 D CA 0.007 54.005 54.000 -0.002 0.000 0.864 133 D CB -0.065 40.733 40.800 -0.002 0.000 1.557 133 D HN 0.541 nan 8.370 nan 0.000 0.523 134 Q N 1.158 120.956 119.800 -0.003 0.000 2.327 134 Q HA 0.185 4.525 4.340 0.001 0.000 0.254 134 Q C 0.240 176.238 176.000 -0.003 0.000 0.952 134 Q CA -0.028 55.773 55.803 -0.004 0.000 0.884 134 Q CB 1.859 30.595 28.738 -0.005 0.000 1.224 134 Q HN 0.072 nan 8.270 nan 0.000 0.422 135 D N 1.001 121.399 120.400 -0.004 0.000 2.137 135 D HA 0.010 4.651 4.640 0.001 0.000 0.202 135 D C 0.251 176.548 176.300 -0.005 0.000 0.970 135 D CA 1.012 55.010 54.000 -0.004 0.000 0.837 135 D CB 0.429 41.227 40.800 -0.003 0.000 0.981 135 D HN 0.378 nan 8.370 nan 0.000 0.475 136 L N 0.737 121.956 121.223 -0.007 0.000 2.334 136 L HA 0.421 4.761 4.340 0.001 0.000 0.272 136 L C -0.171 176.692 176.870 -0.011 0.000 1.020 136 L CA -0.828 54.005 54.840 -0.010 0.000 0.812 136 L CB 1.830 43.880 42.059 -0.014 0.000 1.264 136 L HN -0.092 nan 8.230 nan 0.000 0.439 137 M N 2.355 121.947 119.600 -0.013 0.000 2.227 137 M HA 0.541 5.022 4.480 0.001 0.000 0.335 137 M C -0.320 175.969 176.300 -0.019 0.000 1.053 137 M CA -0.239 55.053 55.300 -0.012 0.000 0.973 137 M CB 1.507 34.102 32.600 -0.008 0.000 1.623 137 M HN 0.575 nan 8.290 nan 0.000 0.434 138 A N 4.600 127.410 122.820 -0.017 0.000 2.537 138 A HA 0.514 4.835 4.320 0.001 0.000 0.260 138 A C 0.475 178.045 177.584 -0.023 0.000 1.082 138 A CA 0.243 52.267 52.037 -0.021 0.000 0.765 138 A CB -1.134 17.857 19.000 -0.016 0.000 1.019 138 A HN 1.214 nan 8.150 nan 0.000 0.507 139 A N 3.063 125.861 122.820 -0.037 0.000 2.483 139 A HA 0.545 4.866 4.320 0.001 0.000 0.238 139 A C 0.969 178.538 177.584 -0.025 0.000 1.070 139 A CA 0.422 52.432 52.037 -0.045 0.000 0.770 139 A CB 0.016 18.966 19.000 -0.083 0.000 1.008 139 A HN 1.610 nan 8.150 nan 0.000 0.497 140 G N -0.195 108.598 108.800 -0.011 0.000 2.705 140 G HA2 0.439 4.400 3.960 0.001 0.000 0.299 140 G HA3 0.439 4.400 3.960 0.001 0.000 0.299 140 G C 0.226 175.140 174.900 0.024 0.000 1.315 140 G CA -0.009 45.097 45.100 0.009 0.000 1.045 140 G HN 0.852 nan 8.290 nan 0.000 0.517 141 N N -1.295 117.427 118.700 0.037 0.000 2.187 141 N HA 0.163 4.904 4.740 0.001 0.000 0.212 141 N C 1.553 177.109 175.510 0.076 0.000 1.152 141 N CA 0.563 53.645 53.050 0.053 0.000 0.872 141 N CB 0.388 38.895 38.487 0.035 0.000 1.025 141 N HN 0.430 nan 8.380 nan 0.000 0.514 142 A N 1.096 123.962 122.820 0.077 0.000 1.986 142 A HA -0.135 4.185 4.320 0.001 0.000 0.220 142 A C 1.975 179.625 177.584 0.111 0.000 1.171 142 A CA 1.167 53.255 52.037 0.084 0.000 0.640 142 A CB -0.703 18.346 19.000 0.082 0.000 0.811 142 A HN 0.302 nan 8.150 nan 0.000 0.451 143 I N 0.402 121.064 120.570 0.152 0.000 2.657 143 I HA -0.206 3.964 4.170 0.001 0.000 0.261 143 I C 1.832 178.045 176.117 0.160 0.000 1.212 143 I CA 1.578 62.986 61.300 0.181 0.000 1.453 143 I CB -0.366 37.827 38.000 0.322 0.000 1.092 143 I HN 0.464 nan 8.210 nan 0.000 0.452 144 E N -0.085 120.219 120.200 0.173 0.000 2.268 144 E HA -0.187 4.164 4.350 0.001 0.000 0.195 144 E C 2.138 178.877 176.600 0.231 0.000 0.995 144 E CA 0.433 56.981 56.400 0.247 0.000 0.836 144 E CB -0.157 29.621 29.700 0.129 0.000 0.763 144 E HN 0.494 nan 8.360 nan 0.000 0.491 145 R N 0.459 121.036 120.500 0.128 0.000 2.139 145 R HA -0.119 4.222 4.340 0.001 0.000 0.243 145 R C 2.210 178.555 176.300 0.075 0.000 1.145 145 R CA 1.297 57.451 56.100 0.090 0.000 0.976 145 R CB -0.257 30.081 30.300 0.065 0.000 0.866 145 R HN 0.068 nan 8.270 nan 0.000 0.449 146 S N 0.004 115.729 115.700 0.043 0.000 2.493 146 S HA -0.117 4.354 4.470 0.001 0.000 0.243 146 S C 1.323 175.839 174.600 -0.140 0.000 0.991 146 S CA 0.769 58.943 58.200 -0.044 0.000 0.957 146 S CB -0.334 62.807 63.200 -0.098 0.000 0.756 146 S HN 0.445 nan 8.310 nan 0.000 0.521 147 H N 0.743 119.795 119.070 -0.031 0.000 2.529 147 H HA 0.111 4.667 4.556 0.001 0.000 0.277 147 H C 2.217 177.510 175.328 -0.059 0.000 0.999 147 H CA 0.822 56.832 56.048 -0.063 0.000 1.256 147 H CB 0.083 29.812 29.762 -0.055 0.000 1.402 147 H HN 0.387 nan 8.280 nan 0.000 0.566 148 K N 1.148 121.587 120.400 0.065 0.000 1.991 148 K HA -0.125 4.195 4.320 0.001 0.000 0.207 148 K C 1.674 178.287 176.600 0.022 0.000 1.045 148 K CA 0.983 57.294 56.287 0.040 0.000 0.937 148 K CB 0.163 32.686 32.500 0.039 0.000 0.720 148 K HN 0.082 nan 8.250 nan 0.000 0.438 149 N N 1.384 120.103 118.700 0.032 0.000 2.137 149 N HA -0.155 4.586 4.740 0.001 0.000 0.190 149 N C 1.811 177.342 175.510 0.035 0.000 1.017 149 N CA 1.231 54.327 53.050 0.076 0.000 0.859 149 N CB -0.241 38.343 38.487 0.161 0.000 1.002 149 N HN 0.271 nan 8.380 nan 0.000 0.428 150 I N -0.002 120.460 120.570 -0.180 0.000 2.208 150 I HA -0.271 3.899 4.170 0.001 0.000 0.245 150 I C 1.850 177.942 176.117 -0.042 0.000 1.097 150 I CA 1.016 62.109 61.300 -0.344 0.000 1.363 150 I CB -0.308 37.441 38.000 -0.418 0.000 1.051 150 I HN 0.092 nan 8.210 nan 0.000 0.413 151 S N 0.200 115.882 115.700 -0.030 0.000 2.383 151 S HA -0.127 4.344 4.470 0.001 0.000 0.227 151 S C 1.840 176.461 174.600 0.035 0.000 1.026 151 S CA 0.948 59.141 58.200 -0.011 0.000 0.981 151 S CB -0.189 63.008 63.200 -0.005 0.000 0.818 151 S HN 0.415 nan 8.310 nan 0.000 0.472 152 E N 1.326 121.560 120.200 0.057 0.000 2.031 152 E HA -0.094 4.257 4.350 0.001 0.000 0.193 152 E C 2.092 178.783 176.600 0.152 0.000 0.994 152 E CA 0.928 57.375 56.400 0.078 0.000 0.800 152 E CB -0.357 29.370 29.700 0.046 0.000 0.752 152 E HN 0.397 nan 8.360 nan 0.000 0.447 153 I N 1.049 121.752 120.570 0.222 0.000 2.394 153 I HA -0.157 4.013 4.170 0.001 0.000 0.251 153 I C 2.427 178.820 176.117 0.460 0.000 1.136 153 I CA 0.837 62.368 61.300 0.384 0.000 1.425 153 I CB -1.359 36.923 38.000 0.470 0.000 1.079 153 I HN -0.057 nan 8.210 nan 0.000 0.425 154 A N 1.181 124.177 122.820 0.294 0.000 1.933 154 A HA -0.188 4.132 4.320 0.001 0.000 0.218 154 A C 2.116 179.682 177.584 -0.030 0.000 1.175 154 A CA 1.571 53.546 52.037 -0.103 0.000 0.628 154 A CB -0.553 18.199 19.000 -0.413 0.000 0.814 154 A HN 0.389 nan 8.150 nan 0.000 0.444 155 N N -0.947 117.786 118.700 0.055 0.000 2.142 155 N HA -0.109 4.632 4.740 0.001 0.000 0.186 155 N C 1.417 177.020 175.510 0.155 0.000 1.023 155 N CA 1.218 54.313 53.050 0.074 0.000 0.852 155 N CB -0.588 37.946 38.487 0.079 0.000 0.998 155 N HN 0.442 nan 8.380 nan 0.000 0.424 156 F N 1.469 121.445 119.950 0.042 0.000 2.154 156 F HA -0.016 4.512 4.527 0.001 0.000 0.301 156 F C 1.681 177.515 175.800 0.056 0.000 1.087 156 F CA 1.203 59.236 58.000 0.055 0.000 1.274 156 F CB -0.099 38.946 39.000 0.076 0.000 1.009 156 F HN -0.015 nan 8.300 nan 0.000 0.485 157 M N -0.498 119.149 119.600 0.078 0.000 2.560 157 M HA 0.092 4.573 4.480 0.001 0.000 0.297 157 M C 1.115 177.391 176.300 -0.039 0.000 1.201 157 M CA -0.125 55.157 55.300 -0.030 0.000 0.973 157 M CB 0.120 32.766 32.600 0.077 0.000 1.401 157 M HN 0.050 nan 8.290 nan 0.000 0.497 158 L N 0.689 121.891 121.223 -0.036 0.000 2.633 158 L HA -0.088 4.253 4.340 0.001 0.000 0.235 158 L C 2.079 178.935 176.870 -0.024 0.000 1.163 158 L CA 1.163 55.978 54.840 -0.041 0.000 0.859 158 L CB -0.067 41.977 42.059 -0.026 0.000 0.973 158 L HN 0.366 nan 8.230 nan 0.000 0.451 159 S N -3.478 112.207 115.700 -0.025 0.000 2.540 159 S HA 0.218 4.689 4.470 0.001 0.000 0.222 159 S C 0.558 175.177 174.600 0.032 0.000 1.008 159 S CA -0.604 57.595 58.200 -0.003 0.000 0.939 159 S CB 0.066 63.249 63.200 -0.027 0.000 0.865 159 S HN 0.207 nan 8.310 nan 0.000 0.499 160 E N 1.663 121.887 120.200 0.040 0.000 2.318 160 E HA 0.394 4.744 4.350 0.001 0.000 0.265 160 E C -0.368 176.332 176.600 0.167 0.000 1.069 160 E CA -0.318 56.157 56.400 0.126 0.000 0.893 160 E CB 1.311 31.079 29.700 0.113 0.000 1.076 160 E HN 0.192 nan 8.360 nan 0.000 0.414 161 S N 0.829 116.686 115.700 0.263 0.000 2.583 161 S HA 0.041 4.512 4.470 0.001 0.000 0.239 161 S C 0.073 174.852 174.600 0.298 0.000 0.966 161 S CA -0.303 58.056 58.200 0.265 0.000 0.973 161 S CB -0.264 63.094 63.200 0.263 0.000 0.794 161 S HN 0.441 nan 8.310 nan 0.000 0.463 162 H N -1.390 117.748 119.070 0.113 0.000 2.985 162 H HA 0.598 5.155 4.556 0.001 0.000 0.360 162 H C -1.913 173.562 175.328 0.245 0.000 1.221 162 H CA -1.461 54.671 56.048 0.140 0.000 1.121 162 H CB 0.838 30.661 29.762 0.101 0.000 1.854 162 H HN 0.043 nan 8.280 nan 0.000 0.551 163 F N 3.109 123.015 119.950 -0.073 0.000 3.050 163 F HA 0.336 4.863 4.527 0.001 0.000 0.382 163 F C -2.606 173.202 175.800 0.014 0.000 1.246 163 F CA -2.667 55.276 58.000 -0.096 0.000 1.217 163 F CB 1.661 40.649 39.000 -0.019 0.000 1.795 163 F HN 0.267 nan 8.300 nan 0.000 0.622 164 P HA -0.007 nan 4.420 nan 0.000 0.246 164 P C -0.831 176.309 177.300 -0.267 0.000 1.686 164 P CA 0.241 63.261 63.100 -0.133 0.000 0.867 164 P CB -0.704 30.997 31.700 0.003 0.000 1.733 165 Y N 1.102 120.999 120.300 -0.673 0.000 2.350 165 Y HA 0.309 4.859 4.550 0.001 0.000 0.340 165 Y C -0.300 175.393 175.900 -0.346 0.000 1.006 165 Y CA -0.590 57.152 58.100 -0.597 0.000 1.166 165 Y CB 0.979 38.835 38.460 -1.006 0.000 1.168 165 Y HN -0.206 nan 8.280 nan 0.000 0.502 166 V N 7.938 127.714 119.914 -0.231 0.000 2.487 166 V HA 0.370 4.491 4.120 0.001 0.000 0.298 166 V C -0.538 175.430 176.094 -0.211 0.000 1.028 166 V CA -1.131 61.058 62.300 -0.185 0.000 0.860 166 V CB 1.743 33.397 31.823 -0.282 0.000 0.991 166 V HN 0.687 nan 8.190 nan 0.000 0.427 167 L N 4.447 125.567 121.223 -0.172 0.000 2.317 167 L HA 0.642 4.983 4.340 0.001 0.000 0.281 167 L C -1.468 175.168 176.870 -0.390 0.000 1.024 167 L CA -0.463 54.288 54.840 -0.148 0.000 0.810 167 L CB 1.722 43.757 42.059 -0.041 0.000 1.240 167 L HN 0.541 nan 8.230 nan 0.000 0.427 168 F N 4.786 124.635 119.950 -0.168 0.000 2.403 168 F HA 0.361 4.888 4.527 0.001 0.000 0.355 168 F C -0.319 175.423 175.800 -0.097 0.000 1.119 168 F CA -0.598 57.256 58.000 -0.244 0.000 1.007 168 F CB 1.411 40.075 39.000 -0.559 0.000 1.194 168 F HN 0.133 nan 8.300 nan 0.000 0.443 169 L N 3.147 124.502 121.223 0.219 0.000 2.334 169 L HA 0.499 4.840 4.340 0.001 0.000 0.277 169 L C -0.137 176.961 176.870 0.379 0.000 1.075 169 L CA -0.769 54.066 54.840 -0.010 0.000 0.804 169 L CB 1.275 43.057 42.059 -0.461 0.000 1.174 169 L HN 0.593 nan 8.230 nan 0.000 0.438 170 E N 0.619 121.026 120.200 0.344 0.000 2.308 170 E HA 0.630 4.980 4.350 0.001 0.000 0.275 170 E C -0.731 176.205 176.600 0.559 0.000 0.890 170 E CA -0.403 56.301 56.400 0.507 0.000 0.754 170 E CB 2.313 32.399 29.700 0.642 0.000 1.207 170 E HN 0.756 nan 8.360 nan 0.000 0.426 171 G N 0.865 109.910 108.800 0.407 0.000 2.354 171 G HA2 -0.150 3.810 3.960 0.001 0.000 0.582 171 G HA3 -0.150 3.810 3.960 0.001 0.000 0.582 171 G C 0.291 175.287 174.900 0.160 0.000 1.316 171 G CA -0.120 45.146 45.100 0.278 0.000 0.995 171 G HN 0.635 nan 8.290 nan 0.000 0.573 172 S N -1.278 114.451 115.700 0.048 0.000 2.603 172 S HA 0.009 4.479 4.470 0.001 0.000 0.229 172 S C 1.187 175.716 174.600 -0.119 0.000 0.972 172 S CA 1.365 59.558 58.200 -0.012 0.000 0.935 172 S CB -0.283 62.910 63.200 -0.013 0.000 0.769 172 S HN 0.605 nan 8.310 nan 0.000 0.536 173 N N -0.045 118.465 118.700 -0.317 0.000 2.280 173 N HA 0.241 4.982 4.740 0.001 0.000 0.192 173 N C -0.953 173.983 175.510 -0.957 0.000 1.109 173 N CA 0.085 52.745 53.050 -0.649 0.000 0.855 173 N CB 0.229 38.219 38.487 -0.827 0.000 0.974 173 N HN 0.432 nan 8.380 nan 0.000 0.482 174 F N 0.687 120.693 119.950 0.093 0.000 2.619 174 F HA 0.331 4.859 4.527 0.001 0.000 0.382 174 F C -0.635 175.228 175.800 0.105 0.000 1.466 174 F CA -0.770 57.294 58.000 0.106 0.000 1.137 174 F CB 0.124 39.200 39.000 0.127 0.000 1.205 174 F HN -0.166 nan 8.300 nan 0.000 0.525 175 L N 0.958 122.286 121.223 0.176 0.000 2.371 175 L HA 0.350 4.691 4.340 0.001 0.000 0.272 175 L C 1.494 178.511 176.870 0.245 0.000 1.124 175 L CA 0.387 55.330 54.840 0.171 0.000 0.816 175 L CB 1.247 43.389 42.059 0.138 0.000 1.129 175 L HN 0.437 nan 8.230 nan 0.000 0.448 176 T N -1.994 112.628 114.554 0.114 0.000 3.010 176 T HA 0.232 4.583 4.350 0.001 0.000 0.257 176 T C 0.204 174.658 174.700 -0.410 0.000 1.020 176 T CA -0.196 61.871 62.100 -0.055 0.000 0.938 176 T CB 0.022 68.852 68.868 -0.063 0.000 1.049 176 T HN 0.610 nan 8.240 nan 0.000 0.522 177 E N 0.783 120.885 120.200 -0.163 0.000 2.367 177 E HA 0.468 4.819 4.350 0.001 0.000 0.273 177 E C -1.700 174.907 176.600 0.011 0.000 0.903 177 E CA -1.144 55.156 56.400 -0.168 0.000 0.764 177 E CB 0.864 30.492 29.700 -0.120 0.000 1.252 177 E HN -0.126 nan 8.360 nan 0.000 0.446 178 N N 1.303 120.024 118.700 0.035 0.000 2.420 178 N HA 0.258 4.998 4.740 0.001 0.000 0.262 178 N C -0.780 174.752 175.510 0.036 0.000 1.144 178 N CA -0.088 53.008 53.050 0.077 0.000 0.952 178 N CB 0.269 38.806 38.487 0.083 0.000 1.081 178 N HN 0.454 nan 8.380 nan 0.000 0.480 179 I N -0.894 119.698 120.570 0.037 0.000 2.509 179 I HA 0.619 4.789 4.170 0.001 0.000 0.293 179 I C -0.318 175.810 176.117 0.017 0.000 1.020 179 I CA -0.933 60.379 61.300 0.019 0.000 1.088 179 I CB 2.122 40.131 38.000 0.015 0.000 1.267 179 I HN 0.276 nan 8.210 nan 0.000 0.430 180 S N 6.670 122.376 115.700 0.011 0.000 2.449 180 S HA 0.758 5.229 4.470 0.001 0.000 0.310 180 S C -0.521 174.082 174.600 0.005 0.000 1.096 180 S CA -0.670 57.536 58.200 0.009 0.000 1.095 180 S CB 1.221 64.425 63.200 0.008 0.000 1.007 180 S HN 0.536 nan 8.310 nan 0.000 0.474 181 I N 2.910 123.483 120.570 0.005 0.000 2.433 181 I HA 0.357 4.527 4.170 0.001 0.000 0.292 181 I C -0.045 176.073 176.117 0.002 0.000 1.001 181 I CA -0.426 60.876 61.300 0.003 0.000 1.119 181 I CB 1.736 39.738 38.000 0.003 0.000 1.289 181 I HN 0.685 nan 8.210 nan 0.000 0.438 182 T N 6.278 120.833 114.554 0.001 0.000 2.743 182 T HA 0.376 4.727 4.350 0.001 0.000 0.292 182 T C 0.420 175.120 174.700 -0.000 0.000 0.972 182 T CA -0.770 61.330 62.100 0.000 0.000 0.967 182 T CB 0.516 69.384 68.868 -0.000 0.000 0.926 182 T HN 0.506 nan 8.240 nan 0.000 0.459 183 R N 3.145 123.645 120.500 0.000 0.000 2.490 183 R HA 0.260 4.600 4.340 0.001 0.000 0.280 183 R C -2.224 174.076 176.300 -0.001 0.000 1.077 183 R CA -1.677 54.423 56.100 -0.000 0.000 1.065 183 R CB -0.250 30.049 30.300 -0.000 0.000 1.003 183 R HN 0.200 nan 8.270 nan 0.000 0.470 184 P HA -0.272 nan 4.420 nan 0.000 0.224 184 P C 0.051 177.350 177.300 -0.001 0.000 1.154 184 P CA 1.857 64.957 63.100 -0.001 0.000 0.868 184 P CB -0.118 31.582 31.700 -0.001 0.000 0.782 185 D N -2.411 117.989 120.400 -0.001 0.000 2.676 185 D HA 0.122 4.762 4.640 0.001 0.000 0.239 185 D C 1.303 177.602 176.300 -0.001 0.000 1.213 185 D CA 0.346 54.346 54.000 -0.001 0.000 0.835 185 D CB -0.767 40.033 40.800 -0.001 0.000 1.009 185 D HN 0.242 nan 8.370 nan 0.000 0.479 186 G N 1.781 110.580 108.800 -0.001 0.000 2.353 186 G HA2 -0.397 3.563 3.960 0.001 0.000 0.258 186 G HA3 -0.397 3.563 3.960 0.001 0.000 0.258 186 G C 0.559 175.459 174.900 -0.000 0.000 1.013 186 G CA 0.293 45.393 45.100 -0.000 0.000 0.622 186 G HN 0.584 nan 8.290 nan 0.000 0.535 187 R N 0.582 121.082 120.500 -0.000 0.000 2.401 187 R HA 0.444 4.784 4.340 0.001 0.000 0.299 187 R C 0.076 176.376 176.300 0.001 0.000 1.064 187 R CA -0.248 55.852 56.100 0.000 0.000 1.000 187 R CB 0.572 30.872 30.300 0.000 0.000 0.973 187 R HN 0.081 nan 8.270 nan 0.000 0.438 188 V N 6.855 126.770 119.914 0.001 0.000 2.356 188 V HA 0.098 4.219 4.120 0.001 0.000 0.258 188 V C 0.106 176.201 176.094 0.002 0.000 1.065 188 V CA -0.404 61.897 62.300 0.002 0.000 0.935 188 V CB 0.992 32.817 31.823 0.002 0.000 1.061 188 V HN 0.544 nan 8.190 nan 0.000 0.484 189 V N 5.755 125.670 119.914 0.002 0.000 2.775 189 V HA 0.293 4.414 4.120 0.001 0.000 0.299 189 V C 0.370 176.467 176.094 0.005 0.000 1.062 189 V CA -0.533 61.769 62.300 0.002 0.000 1.063 189 V CB 1.040 32.864 31.823 0.001 0.000 0.994 189 V HN 0.855 nan 8.190 nan 0.000 0.483 190 N N 3.954 122.657 118.700 0.006 0.000 2.399 190 N HA 0.448 5.189 4.740 0.001 0.000 0.284 190 N C -1.271 174.246 175.510 0.012 0.000 1.025 190 N CA -0.563 52.494 53.050 0.010 0.000 0.885 190 N CB 2.411 40.905 38.487 0.012 0.000 1.339 190 N HN 0.467 nan 8.380 nan 0.000 0.487 191 L N 1.971 123.204 121.223 0.017 0.000 2.260 191 L HA 0.308 4.649 4.340 0.001 0.000 0.289 191 L C 0.587 177.481 176.870 0.041 0.000 1.057 191 L CA -0.315 54.538 54.840 0.021 0.000 0.811 191 L CB 0.694 42.766 42.059 0.021 0.000 1.184 191 L HN 0.311 nan 8.230 nan 0.000 0.429 192 E N 2.548 122.766 120.200 0.030 0.000 2.194 192 E HA 0.008 4.359 4.350 0.001 0.000 0.284 192 E C 0.220 176.845 176.600 0.042 0.000 1.035 192 E CA -0.253 56.175 56.400 0.046 0.000 0.836 192 E CB 1.153 30.857 29.700 0.007 0.000 1.070 192 E HN 0.544 nan 8.360 nan 0.000 0.401 193 Y N 4.836 125.135 120.300 -0.002 0.000 2.333 193 Y HA -0.182 4.369 4.550 0.001 0.000 0.290 193 Y C 1.160 177.061 175.900 0.001 0.000 1.144 193 Y CA 1.546 59.647 58.100 0.001 0.000 1.228 193 Y CB 0.011 38.476 38.460 0.009 0.000 0.985 193 Y HN 0.380 nan 8.280 nan 0.000 0.542 194 N N 0.445 118.657 118.700 -0.814 0.000 2.279 194 N HA 0.048 4.789 4.740 0.001 0.000 0.226 194 N C -0.430 174.890 175.510 -0.317 0.000 1.126 194 N CA 0.309 52.903 53.050 -0.759 0.000 0.846 194 N CB 0.037 37.992 38.487 -0.886 0.000 1.050 194 N HN 0.216 nan 8.380 nan 0.000 0.502 195 S N -0.199 115.380 115.700 -0.202 0.000 2.448 195 S HA 0.405 4.876 4.470 0.001 0.000 0.279 195 S C 1.242 175.782 174.600 -0.101 0.000 1.195 195 S CA -0.519 57.610 58.200 -0.118 0.000 1.051 195 S CB 0.119 63.274 63.200 -0.076 0.000 0.948 195 S HN 0.421 nan 8.310 nan 0.000 0.493 196 G N 4.416 113.165 108.800 -0.086 0.000 3.028 196 G HA2 0.072 4.033 3.960 0.001 0.000 0.205 196 G HA3 0.072 4.033 3.960 0.001 0.000 0.205 196 G C 0.778 175.645 174.900 -0.054 0.000 1.182 196 G CA 0.136 45.196 45.100 -0.066 0.000 0.860 196 G HN 0.821 nan 8.290 nan 0.000 0.507 197 I N -1.473 119.064 120.570 -0.055 0.000 3.462 197 I HA 0.178 4.349 4.170 0.001 0.000 0.290 197 I C 1.909 177.992 176.117 -0.055 0.000 1.236 197 I CA 0.160 61.432 61.300 -0.046 0.000 1.418 197 I CB 0.350 38.327 38.000 -0.038 0.000 1.102 197 I HN 0.126 nan 8.210 nan 0.000 0.441 198 L N -0.628 120.554 121.223 -0.069 0.000 2.586 198 L HA 0.245 4.586 4.340 0.001 0.000 0.204 198 L C 0.948 177.741 176.870 -0.129 0.000 1.053 198 L CA 0.583 55.370 54.840 -0.087 0.000 0.856 198 L CB -0.094 41.924 42.059 -0.069 0.000 1.192 198 L HN 0.085 nan 8.230 nan 0.000 0.484 199 N N 1.132 119.765 118.700 -0.111 0.000 2.452 199 N HA -0.028 4.713 4.740 0.001 0.000 0.266 199 N C 0.178 175.626 175.510 -0.104 0.000 1.209 199 N CA 0.220 53.202 53.050 -0.114 0.000 0.929 199 N CB 0.687 39.124 38.487 -0.083 0.000 1.063 199 N HN 0.064 nan 8.380 nan 0.000 0.472 200 R N 3.295 123.703 120.500 -0.154 0.000 2.472 200 R HA 0.085 4.426 4.340 0.001 0.000 0.279 200 R C 1.142 177.525 176.300 0.139 0.000 0.953 200 R CA -0.475 55.601 56.100 -0.040 0.000 1.088 200 R CB -0.322 29.926 30.300 -0.087 0.000 1.197 200 R HN 0.483 nan 8.270 nan 0.000 0.536 201 L N 1.559 122.889 121.223 0.177 0.000 2.187 201 L HA -0.132 4.208 4.340 0.001 0.000 0.213 201 L C 1.306 178.285 176.870 0.182 0.000 1.100 201 L CA 1.835 56.852 54.840 0.295 0.000 0.765 201 L CB -0.240 41.976 42.059 0.262 0.000 0.904 201 L HN 0.103 nan 8.230 nan 0.000 0.437 202 D N -0.950 119.520 120.400 0.116 0.000 2.264 202 D HA -0.123 4.517 4.640 0.001 0.000 0.208 202 D C 1.735 178.090 176.300 0.092 0.000 0.966 202 D CA 0.443 54.493 54.000 0.082 0.000 0.864 202 D CB 0.106 40.931 40.800 0.043 0.000 0.933 202 D HN 0.329 nan 8.370 nan 0.000 0.499 203 R N 0.323 120.895 120.500 0.121 0.000 2.285 203 R HA -0.029 4.312 4.340 0.001 0.000 0.213 203 R C 1.481 177.934 176.300 0.255 0.000 1.068 203 R CA 0.242 56.427 56.100 0.141 0.000 1.004 203 R CB -0.076 30.312 30.300 0.147 0.000 0.873 203 R HN 0.204 nan 8.270 nan 0.000 0.467 204 L N -0.372 120.977 121.223 0.209 0.000 2.575 204 L HA 0.077 4.417 4.340 0.001 0.000 0.228 204 L C 1.698 178.631 176.870 0.106 0.000 1.075 204 L CA 1.230 56.164 54.840 0.157 0.000 0.867 204 L CB -0.458 41.632 42.059 0.052 0.000 1.097 204 L HN 0.036 nan 8.230 nan 0.000 0.485 205 T N -1.954 112.654 114.554 0.090 0.000 3.113 205 T HA -0.011 4.339 4.350 0.001 0.000 0.263 205 T C 1.925 176.633 174.700 0.013 0.000 1.143 205 T CA 0.755 62.881 62.100 0.044 0.000 1.090 205 T CB -0.207 68.689 68.868 0.047 0.000 0.922 205 T HN 0.226 nan 8.240 nan 0.000 0.521 206 A N 1.591 124.433 122.820 0.037 0.000 2.019 206 A HA 0.247 4.568 4.320 0.001 0.000 0.219 206 A C 2.637 180.129 177.584 -0.154 0.000 1.164 206 A CA 1.404 53.414 52.037 -0.045 0.000 0.644 206 A CB -0.991 17.983 19.000 -0.043 0.000 0.805 206 A HN 0.596 nan 8.150 nan 0.000 0.449 207 A N 0.732 123.517 122.820 -0.058 0.000 2.066 207 A HA -0.099 4.222 4.320 0.001 0.000 0.218 207 A C 1.317 178.771 177.584 -0.215 0.000 1.157 207 A CA 1.232 53.175 52.037 -0.156 0.000 0.670 207 A CB -0.645 18.256 19.000 -0.165 0.000 0.804 207 A HN 0.894 nan 8.150 nan 0.000 0.453 208 N N -3.302 115.314 118.700 -0.140 0.000 2.416 208 N HA 0.262 5.002 4.740 0.001 0.000 0.267 208 N C -0.765 174.843 175.510 0.162 0.000 1.294 208 N CA -0.538 52.526 53.050 0.024 0.000 0.891 208 N CB 0.034 38.568 38.487 0.079 0.000 1.238 208 N HN 0.175 nan 8.380 nan 0.000 0.508 209 Y N 0.490 120.794 120.300 0.007 0.000 3.491 209 Y HA -0.252 4.299 4.550 0.001 0.000 0.215 209 Y C 1.579 177.483 175.900 0.006 0.000 1.219 209 Y CA 0.823 58.923 58.100 -0.000 0.000 1.485 209 Y CB -2.234 36.218 38.460 -0.014 0.000 1.450 209 Y HN 0.536 nan 8.280 nan 0.000 0.603 210 G N -1.437 107.423 108.800 0.100 0.000 2.153 210 G HA2 -0.364 3.596 3.960 0.001 0.000 0.252 210 G HA3 -0.364 3.596 3.960 0.001 0.000 0.252 210 G C 0.347 175.291 174.900 0.074 0.000 0.994 210 G CA 0.428 45.573 45.100 0.075 0.000 0.698 210 G HN 0.507 nan 8.290 nan 0.000 0.521 211 M N 0.223 119.876 119.600 0.089 0.000 2.114 211 M HA 0.392 4.873 4.480 0.001 0.000 0.293 211 M C -1.855 174.464 176.300 0.033 0.000 1.201 211 M CA -1.625 53.713 55.300 0.063 0.000 1.107 211 M CB 0.066 32.713 32.600 0.079 0.000 1.405 211 M HN -0.091 nan 8.290 nan 0.000 0.486 212 P HA 0.148 nan 4.420 nan 0.000 0.271 212 P C -0.724 176.543 177.300 -0.055 0.000 1.216 212 P CA -0.232 62.861 63.100 -0.011 0.000 0.771 212 P CB 0.004 31.696 31.700 -0.013 0.000 0.864 213 I N -0.967 119.565 120.570 -0.063 0.000 3.433 213 I HA 0.214 4.385 4.170 0.001 0.000 0.265 213 I C 0.335 176.305 176.117 -0.245 0.000 1.186 213 I CA -0.594 60.624 61.300 -0.135 0.000 1.008 213 I CB -0.079 37.883 38.000 -0.063 0.000 1.552 213 I HN 0.210 nan 8.210 nan 0.000 0.790 214 N N 0.634 119.073 118.700 -0.435 0.000 2.701 214 N HA -0.215 4.526 4.740 0.001 0.000 0.250 214 N C -0.531 174.570 175.510 -0.681 0.000 1.046 214 N CA 1.204 53.852 53.050 -0.671 0.000 0.733 214 N CB -1.218 37.180 38.487 -0.149 0.000 0.973 214 N HN 0.724 nan 8.380 nan 0.000 0.541 215 S N -0.338 114.918 115.700 -0.740 0.000 2.549 215 S HA 0.402 4.872 4.470 0.001 0.000 0.280 215 S C -0.595 173.963 174.600 -0.071 0.000 1.109 215 S CA -0.874 57.173 58.200 -0.254 0.000 0.905 215 S CB 1.333 64.463 63.200 -0.118 0.000 1.081 215 S HN 0.274 nan 8.310 nan 0.000 0.477 216 N N 3.712 122.486 118.700 0.123 0.000 2.448 216 N HA 0.181 4.922 4.740 0.001 0.000 0.250 216 N C -0.466 175.105 175.510 0.102 0.000 1.136 216 N CA -0.222 52.928 53.050 0.167 0.000 0.953 216 N CB 0.073 38.655 38.487 0.157 0.000 1.251 216 N HN 0.447 nan 8.380 nan 0.000 0.502 217 L N 3.595 124.879 121.223 0.101 0.000 2.848 217 L HA 0.212 4.553 4.340 0.001 0.000 0.240 217 L C 1.734 178.681 176.870 0.128 0.000 1.232 217 L CA -0.044 54.856 54.840 0.100 0.000 1.031 217 L CB -1.067 41.052 42.059 0.100 0.000 1.338 217 L HN 0.662 nan 8.230 nan 0.000 0.509 218 C N -0.388 118.985 119.300 0.123 0.000 2.440 218 C HA 0.003 4.464 4.460 0.001 0.000 0.278 218 C C 1.552 176.652 174.990 0.183 0.000 1.295 218 C CA -0.017 59.089 59.018 0.147 0.000 1.738 218 C CB -0.514 27.301 27.740 0.125 0.000 1.987 218 C HN 0.328 nan 8.230 nan 0.000 0.492 219 I N 2.716 123.373 120.570 0.145 0.000 2.471 219 I HA 0.095 4.266 4.170 0.001 0.000 0.286 219 I C 0.090 176.276 176.117 0.115 0.000 1.079 219 I CA 0.322 61.709 61.300 0.144 0.000 1.398 219 I CB 0.119 38.185 38.000 0.111 0.000 1.403 219 I HN 0.363 nan 8.210 nan 0.000 0.530 220 N N 6.814 125.576 118.700 0.104 0.000 2.483 220 N HA 0.094 4.834 4.740 0.001 0.000 0.264 220 N C -0.420 175.038 175.510 -0.086 0.000 1.197 220 N CA -0.255 52.773 53.050 -0.038 0.000 0.927 220 N CB 0.867 39.265 38.487 -0.149 0.000 1.065 220 N HN 0.480 nan 8.380 nan 0.000 0.461 221 K N 1.747 122.046 120.400 -0.168 0.000 2.144 221 K HA 0.281 4.602 4.320 0.001 0.000 0.270 221 K C -0.961 175.442 176.600 -0.328 0.000 1.005 221 K CA -0.081 56.129 56.287 -0.127 0.000 0.932 221 K CB 0.770 33.199 32.500 -0.120 0.000 1.021 221 K HN 0.351 nan 8.250 nan 0.000 0.462 222 F N 2.450 122.366 119.950 -0.057 0.000 2.382 222 F HA 0.209 4.737 4.527 0.001 0.000 0.361 222 F C 0.211 175.978 175.800 -0.055 0.000 1.109 222 F CA -0.848 57.118 58.000 -0.056 0.000 1.031 222 F CB 1.165 40.144 39.000 -0.035 0.000 1.234 222 F HN 0.174 nan 8.300 nan 0.000 0.445 223 V N 1.152 121.089 119.914 0.038 0.000 3.229 223 V HA 0.750 4.870 4.120 0.001 0.000 0.310 223 V C -0.797 175.322 176.094 0.042 0.000 1.206 223 V CA -0.683 61.630 62.300 0.021 0.000 1.051 223 V CB 2.176 33.974 31.823 -0.042 0.000 1.183 223 V HN 0.758 nan 8.190 nan 0.000 0.466 224 N N -1.079 117.647 118.700 0.042 0.000 3.277 224 N HA 0.375 5.115 4.740 0.001 0.000 0.278 224 N C -0.319 175.255 175.510 0.107 0.000 1.544 224 N CA 0.055 53.144 53.050 0.064 0.000 0.869 224 N CB 2.215 40.731 38.487 0.048 0.000 1.584 224 N HN 1.012 nan 8.380 nan 0.000 0.564 225 H N -1.453 117.617 119.070 0.001 0.000 2.276 225 H HA 0.405 4.962 4.556 0.001 0.000 0.199 225 H C -0.385 174.944 175.328 0.001 0.000 0.867 225 H CA 0.860 56.908 56.048 0.000 0.000 0.948 225 H CB 0.512 30.274 29.762 -0.000 0.000 1.251 225 H HN 0.364 nan 8.280 nan 0.000 0.388 226 K N 0.250 120.607 120.400 -0.073 0.000 1.754 226 K HA 0.163 4.483 4.320 0.001 0.000 0.264 226 K C -0.745 175.840 176.600 -0.026 0.000 0.932 226 K CA -0.304 55.915 56.287 -0.114 0.000 0.833 226 K CB -0.351 32.109 32.500 -0.067 0.000 2.355 226 K HN 0.133 nan 8.250 nan 0.000 0.873 227 D N 1.375 121.766 120.400 -0.014 0.000 2.426 227 D HA -0.023 4.617 4.640 0.001 0.000 0.271 227 D C 0.351 176.665 176.300 0.022 0.000 1.376 227 D CA 0.915 54.916 54.000 0.002 0.000 1.149 227 D CB 0.204 41.004 40.800 0.000 0.000 1.118 227 D HN 0.285 nan 8.370 nan 0.000 0.529 228 K N 1.012 121.429 120.400 0.028 0.000 2.813 228 K HA 0.174 4.495 4.320 0.001 0.000 0.255 228 K C -0.573 176.054 176.600 0.045 0.000 2.037 228 K CA -0.313 56.002 56.287 0.046 0.000 1.111 228 K CB 0.806 33.350 32.500 0.074 0.000 2.355 228 K HN 0.214 nan 8.250 nan 0.000 0.363 229 S N 0.582 116.315 115.700 0.055 0.000 3.223 229 S HA -0.143 4.328 4.470 0.001 0.000 0.856 229 S C -0.666 173.988 174.600 0.090 0.000 1.073 229 S CA 0.724 58.972 58.200 0.080 0.000 1.177 229 S CB -0.868 62.377 63.200 0.075 0.000 0.847 229 S HN 0.347 nan 8.310 nan 0.000 0.266 230 I N 2.464 123.092 120.570 0.098 0.000 2.722 230 I HA 0.594 4.764 4.170 0.001 0.000 0.292 230 I C -0.448 175.627 176.117 -0.070 0.000 1.267 230 I CA -1.159 60.160 61.300 0.031 0.000 1.036 230 I CB 2.114 40.103 38.000 -0.019 0.000 1.281 230 I HN 0.721 nan 8.210 nan 0.000 0.423 231 M N 6.362 125.839 119.600 -0.206 0.000 2.233 231 M HA 0.576 5.057 4.480 0.001 0.000 0.355 231 M C -1.667 174.367 176.300 -0.444 0.000 1.191 231 M CA -0.505 54.410 55.300 -0.641 0.000 1.101 231 M CB 1.263 33.427 32.600 -0.726 0.000 1.592 231 M HN 0.640 nan 8.290 nan 0.000 0.461 232 L N 5.062 125.975 121.223 -0.516 0.000 2.307 232 L HA 0.433 4.774 4.340 0.001 0.000 0.284 232 L C -0.706 175.998 176.870 -0.277 0.000 1.023 232 L CA -0.725 53.848 54.840 -0.444 0.000 0.810 232 L CB 1.638 43.197 42.059 -0.832 0.000 1.231 232 L HN 0.719 nan 8.230 nan 0.000 0.423 233 Q N 2.787 122.505 119.800 -0.136 0.000 2.372 233 Q HA 0.626 4.967 4.340 0.001 0.000 0.259 233 Q C -0.592 175.415 176.000 0.011 0.000 0.993 233 Q CA -0.392 55.258 55.803 -0.254 0.000 0.854 233 Q CB 2.221 30.488 28.738 -0.785 0.000 1.231 233 Q HN 0.727 nan 8.270 nan 0.000 0.462 234 A N 1.938 124.931 122.820 0.287 0.000 2.291 234 A HA 0.746 5.067 4.320 0.001 0.000 0.311 234 A C -0.281 177.561 177.584 0.430 0.000 1.224 234 A CA -0.628 51.633 52.037 0.374 0.000 0.821 234 A CB 0.891 20.090 19.000 0.332 0.000 1.172 234 A HN 0.763 nan 8.150 nan 0.000 0.494 235 A N 2.249 125.268 122.820 0.332 0.000 2.477 235 A HA 0.503 4.824 4.320 0.001 0.000 0.246 235 A C 0.637 178.275 177.584 0.091 0.000 1.078 235 A CA 0.014 52.153 52.037 0.171 0.000 0.770 235 A CB -0.050 18.964 19.000 0.024 0.000 1.011 235 A HN 0.896 nan 8.150 nan 0.000 0.494 236 S N 1.977 117.721 115.700 0.073 0.000 2.416 236 S HA 0.300 4.771 4.470 0.001 0.000 0.302 236 S C -0.078 174.537 174.600 0.025 0.000 1.120 236 S CA 0.006 58.245 58.200 0.065 0.000 1.067 236 S CB -0.385 62.923 63.200 0.181 0.000 1.057 236 S HN 0.490 nan 8.310 nan 0.000 0.518 237 I N 4.586 125.105 120.570 -0.085 0.000 2.291 237 I HA 0.254 4.424 4.170 0.001 0.000 0.290 237 I C -0.891 175.113 176.117 -0.189 0.000 1.050 237 I CA -0.438 60.800 61.300 -0.103 0.000 1.245 237 I CB 0.273 38.225 38.000 -0.080 0.000 1.405 237 I HN 0.491 nan 8.210 nan 0.000 0.478 238 Y N 4.174 124.341 120.300 -0.221 0.000 2.330 238 Y HA 0.458 5.009 4.550 0.001 0.000 0.336 238 Y C 0.606 176.667 175.900 0.268 0.000 1.036 238 Y CA -0.468 57.607 58.100 -0.042 0.000 1.125 238 Y CB 1.973 40.234 38.460 -0.331 0.000 1.194 238 Y HN 0.365 nan 8.280 nan 0.000 0.469 239 T N 2.504 117.378 114.554 0.532 0.000 2.893 239 T HA 0.278 4.629 4.350 0.001 0.000 0.291 239 T C -1.141 173.700 174.700 0.236 0.000 1.028 239 T CA -0.783 61.600 62.100 0.471 0.000 0.995 239 T CB 1.225 70.239 68.868 0.243 0.000 1.051 239 T HN 0.553 nan 8.240 nan 0.000 0.470 240 Q N 2.742 122.499 119.800 -0.072 0.000 2.423 240 Q HA 0.469 4.809 4.340 0.001 0.000 0.235 240 Q C 1.231 177.150 176.000 -0.135 0.000 1.100 240 Q CA 0.270 55.782 55.803 -0.486 0.000 0.908 240 Q CB 0.171 28.427 28.738 -0.804 0.000 1.312 240 Q HN 0.922 nan 8.270 nan 0.000 0.497 241 G N 3.028 111.772 108.800 -0.094 0.000 2.625 241 G HA2 -0.170 3.791 3.960 0.001 0.000 0.214 241 G HA3 -0.170 3.791 3.960 0.001 0.000 0.214 241 G C 0.235 175.129 174.900 -0.010 0.000 1.132 241 G CA 0.690 45.783 45.100 -0.011 0.000 0.782 241 G HN 0.778 nan 8.290 nan 0.000 0.538 242 D N -0.795 119.578 120.400 -0.044 0.000 2.462 242 D HA 0.190 4.830 4.640 0.001 0.000 0.221 242 D C 1.535 177.829 176.300 -0.010 0.000 1.173 242 D CA 0.193 54.178 54.000 -0.026 0.000 0.831 242 D CB -0.049 40.725 40.800 -0.044 0.000 1.001 242 D HN 0.270 nan 8.370 nan 0.000 0.499 243 G N 1.396 110.203 108.800 0.011 0.000 2.196 243 G HA2 -0.326 3.635 3.960 0.001 0.000 0.268 243 G HA3 -0.326 3.635 3.960 0.001 0.000 0.268 243 G C 0.576 175.484 174.900 0.013 0.000 0.975 243 G CA -0.004 45.119 45.100 0.039 0.000 0.648 243 G HN 0.303 nan 8.290 nan 0.000 0.538 244 R N 0.856 121.333 120.500 -0.038 0.000 2.637 244 R HA 0.309 4.650 4.340 0.001 0.000 0.269 244 R C 0.742 177.012 176.300 -0.051 0.000 1.089 244 R CA -0.326 55.746 56.100 -0.047 0.000 1.177 244 R CB 0.225 30.482 30.300 -0.073 0.000 1.091 244 R HN 0.566 nan 8.270 nan 0.000 0.540 245 E N 0.625 120.819 120.200 -0.010 0.000 2.415 245 E HA -0.102 4.249 4.350 0.001 0.000 0.262 245 E C -0.540 176.084 176.600 0.040 0.000 1.038 245 E CA 0.265 56.694 56.400 0.048 0.000 0.921 245 E CB 0.427 30.159 29.700 0.054 0.000 0.950 245 E HN 0.319 nan 8.360 nan 0.000 0.438 246 W N 1.798 123.138 121.300 0.067 0.000 2.210 246 W HA -0.008 4.652 4.660 0.000 0.000 0.330 246 W C 0.458 176.983 176.519 0.010 0.000 1.334 246 W CA 0.091 57.465 57.345 0.049 0.000 1.227 246 W CB 0.428 29.898 29.460 0.018 0.000 1.178 246 W HN 0.426 nan 8.180 nan 0.000 0.560 247 D N 1.699 122.286 120.400 0.312 0.000 2.352 247 D HA 0.043 4.684 4.640 0.001 0.000 0.245 247 D C 1.223 177.630 176.300 0.179 0.000 1.224 247 D CA 0.140 54.253 54.000 0.189 0.000 0.879 247 D CB 0.940 41.825 40.800 0.141 0.000 1.057 247 D HN 0.294 nan 8.370 nan 0.000 0.491 248 S N 3.606 119.365 115.700 0.099 0.000 2.440 248 S HA -0.288 4.183 4.470 0.001 0.000 0.240 248 S C 1.753 176.407 174.600 0.091 0.000 1.014 248 S CA 0.950 59.176 58.200 0.045 0.000 0.980 248 S CB -0.183 63.023 63.200 0.009 0.000 0.775 248 S HN 0.610 nan 8.310 nan 0.000 0.499 249 K N 1.075 121.543 120.400 0.114 0.000 1.985 249 K HA -0.065 4.256 4.320 0.001 0.000 0.210 249 K C 2.116 178.844 176.600 0.213 0.000 1.047 249 K CA 1.513 57.901 56.287 0.169 0.000 0.932 249 K CB -0.365 32.211 32.500 0.126 0.000 0.716 249 K HN 0.351 nan 8.250 nan 0.000 0.439 250 I N 1.160 121.843 120.570 0.189 0.000 2.315 250 I HA -0.185 3.986 4.170 0.001 0.000 0.248 250 I C 2.183 178.385 176.117 0.141 0.000 1.117 250 I CA 1.284 62.706 61.300 0.202 0.000 1.404 250 I CB -0.157 38.016 38.000 0.288 0.000 1.071 250 I HN 0.350 nan 8.210 nan 0.000 0.419 251 M N -0.768 118.862 119.600 0.052 0.000 2.108 251 M HA -0.267 4.213 4.480 0.001 0.000 0.261 251 M C 2.175 178.401 176.300 -0.123 0.000 1.066 251 M CA 2.134 57.255 55.300 -0.298 0.000 1.107 251 M CB -0.385 31.882 32.600 -0.555 0.000 1.356 251 M HN 0.389 nan 8.290 nan 0.000 0.406 252 F N 1.165 121.057 119.950 -0.096 0.000 2.102 252 F HA -0.218 4.310 4.527 0.001 0.000 0.298 252 F C 1.942 177.771 175.800 0.049 0.000 1.105 252 F CA 2.163 60.154 58.000 -0.015 0.000 1.239 252 F CB -0.598 38.417 39.000 0.026 0.000 0.991 252 F HN 0.219 nan 8.300 nan 0.000 0.474 253 E N 0.500 120.598 120.200 -0.172 0.000 2.058 253 E HA -0.245 4.105 4.350 0.001 0.000 0.194 253 E C 2.353 178.881 176.600 -0.120 0.000 0.997 253 E CA 1.948 58.222 56.400 -0.210 0.000 0.801 253 E CB -0.388 29.308 29.700 -0.007 0.000 0.746 253 E HN 0.497 nan 8.360 nan 0.000 0.450 254 I N 0.678 121.200 120.570 -0.079 0.000 2.127 254 I HA -0.321 3.850 4.170 0.001 0.000 0.241 254 I C 2.556 178.593 176.117 -0.134 0.000 1.075 254 I CA 1.259 62.481 61.300 -0.130 0.000 1.334 254 I CB -0.194 37.637 38.000 -0.282 0.000 1.040 254 I HN 0.152 nan 8.210 nan 0.000 0.405 255 M N -0.717 118.820 119.600 -0.105 0.000 2.159 255 M HA -0.225 4.255 4.480 0.001 0.000 0.263 255 M C 2.365 178.592 176.300 -0.122 0.000 1.063 255 M CA 1.847 57.096 55.300 -0.084 0.000 1.110 255 M CB -0.446 32.139 32.600 -0.026 0.000 1.374 255 M HN 0.197 nan 8.290 nan 0.000 0.411 256 F N 1.493 121.225 119.950 -0.364 0.000 2.134 256 F HA -0.263 4.264 4.527 0.001 0.000 0.299 256 F C 1.967 177.653 175.800 -0.190 0.000 1.097 256 F CA 2.186 59.968 58.000 -0.364 0.000 1.264 256 F CB -0.283 38.332 39.000 -0.641 0.000 1.001 256 F HN 0.172 nan 8.300 nan 0.000 0.479 257 D N 0.241 120.604 120.400 -0.062 0.000 2.097 257 D HA -0.193 4.447 4.640 0.001 0.000 0.195 257 D C 2.258 178.504 176.300 -0.091 0.000 0.989 257 D CA 1.793 55.764 54.000 -0.048 0.000 0.827 257 D CB -0.195 40.622 40.800 0.028 0.000 0.966 257 D HN 0.241 nan 8.370 nan 0.000 0.456 258 I N 0.892 121.415 120.570 -0.078 0.000 2.208 258 I HA -0.242 3.929 4.170 0.001 0.000 0.245 258 I C 2.466 178.544 176.117 -0.065 0.000 1.097 258 I CA 1.497 62.770 61.300 -0.047 0.000 1.363 258 I CB -1.548 36.422 38.000 -0.049 0.000 1.051 258 I HN 0.165 nan 8.210 nan 0.000 0.413 259 S N 0.624 116.245 115.700 -0.133 0.000 2.387 259 S HA -0.140 4.331 4.470 0.001 0.000 0.226 259 S C 2.039 176.529 174.600 -0.184 0.000 1.026 259 S CA 1.462 59.586 58.200 -0.127 0.000 0.972 259 S CB -1.147 61.963 63.200 -0.151 0.000 0.814 259 S HN 0.606 nan 8.310 nan 0.000 0.477 260 T N -0.078 114.280 114.554 -0.326 0.000 2.821 260 T HA -0.094 4.257 4.350 0.001 0.000 0.267 260 T C 1.899 176.524 174.700 -0.125 0.000 1.046 260 T CA 1.766 63.708 62.100 -0.264 0.000 1.139 260 T CB -1.510 67.154 68.868 -0.339 0.000 0.871 260 T HN 0.409 nan 8.240 nan 0.000 0.454 261 T N 2.172 116.673 114.554 -0.088 0.000 2.720 261 T HA -0.103 4.248 4.350 0.001 0.000 0.268 261 T C 2.398 177.074 174.700 -0.041 0.000 1.037 261 T CA 1.566 63.647 62.100 -0.031 0.000 1.144 261 T CB -0.668 68.206 68.868 0.009 0.000 0.864 261 T HN 0.445 nan 8.240 nan 0.000 0.444 262 S N 1.204 116.884 115.700 -0.033 0.000 2.370 262 S HA 0.005 4.476 4.470 0.001 0.000 0.226 262 S C 2.002 176.475 174.600 -0.211 0.000 1.033 262 S CA 0.920 59.074 58.200 -0.077 0.000 1.011 262 S CB -0.458 62.793 63.200 0.086 0.000 0.852 262 S HN 0.383 nan 8.310 nan 0.000 0.457 263 L N 0.676 121.807 121.223 -0.152 0.000 2.141 263 L HA -0.064 4.277 4.340 0.001 0.000 0.209 263 L C 2.726 179.503 176.870 -0.155 0.000 1.094 263 L CA 0.967 55.695 54.840 -0.187 0.000 0.763 263 L CB -0.423 41.482 42.059 -0.257 0.000 0.908 263 L HN 0.230 nan 8.230 nan 0.000 0.437 264 R N -0.199 120.237 120.500 -0.107 0.000 2.080 264 R HA -0.147 4.193 4.340 0.001 0.000 0.236 264 R C 2.176 178.429 176.300 -0.078 0.000 1.137 264 R CA 1.657 57.720 56.100 -0.062 0.000 0.943 264 R CB -0.490 29.794 30.300 -0.027 0.000 0.846 264 R HN 0.208 nan 8.270 nan 0.000 0.431 265 V N 0.949 120.792 119.914 -0.117 0.000 2.759 265 V HA -0.164 3.957 4.120 0.001 0.000 0.256 265 V C 1.873 177.869 176.094 -0.164 0.000 1.080 265 V CA 1.060 63.284 62.300 -0.127 0.000 1.101 265 V CB -0.322 31.407 31.823 -0.156 0.000 0.698 265 V HN 0.207 nan 8.190 nan 0.000 0.477 266 L N 1.187 122.282 121.223 -0.212 0.000 2.509 266 L HA 0.272 4.612 4.340 0.001 0.000 0.222 266 L C 2.389 179.204 176.870 -0.092 0.000 1.123 266 L CA 1.310 56.052 54.840 -0.164 0.000 0.856 266 L CB -1.384 40.556 42.059 -0.198 0.000 0.985 266 L HN 0.303 nan 8.230 nan 0.000 0.456 267 G N 1.048 109.803 108.800 -0.076 0.000 2.606 267 G HA2 -0.387 3.574 3.960 0.001 0.000 0.221 267 G HA3 -0.387 3.574 3.960 0.001 0.000 0.221 267 G C 1.681 176.581 174.900 0.000 0.000 1.152 267 G CA 1.307 46.388 45.100 -0.032 0.000 0.765 267 G HN 0.550 nan 8.290 nan 0.000 0.595 268 R N -0.038 120.455 120.500 -0.011 0.000 2.105 268 R HA -0.024 4.317 4.340 0.001 0.000 0.239 268 R C 1.386 177.708 176.300 0.037 0.000 1.135 268 R CA 1.710 57.809 56.100 -0.002 0.000 0.967 268 R CB -0.481 29.813 30.300 -0.011 0.000 0.861 268 R HN 0.213 nan 8.270 nan 0.000 0.442 269 D N 0.151 120.572 120.400 0.034 0.000 2.340 269 D HA 0.026 4.666 4.640 0.001 0.000 0.220 269 D C 0.861 177.111 176.300 -0.083 0.000 1.039 269 D CA 0.494 54.519 54.000 0.042 0.000 0.866 269 D CB 0.469 41.336 40.800 0.113 0.000 0.913 269 D HN 0.180 nan 8.370 nan 0.000 0.523 270 L N -0.717 120.478 121.223 -0.047 0.000 2.817 270 L HA 0.154 4.495 4.340 0.001 0.000 0.248 270 L C 1.349 178.208 176.870 -0.019 0.000 1.133 270 L CA -0.062 54.726 54.840 -0.087 0.000 0.935 270 L CB -0.165 41.826 42.059 -0.114 0.000 1.266 270 L HN -0.134 nan 8.230 nan 0.000 0.535 271 F N 1.357 121.242 119.950 -0.108 0.000 2.025 271 F HA -0.258 4.270 4.527 0.001 0.000 0.297 271 F C 2.375 178.126 175.800 -0.082 0.000 1.132 271 F CA 1.991 59.946 58.000 -0.075 0.000 1.191 271 F CB 0.082 39.047 39.000 -0.059 0.000 0.963 271 F HN 0.098 nan 8.300 nan 0.000 0.481 272 E N 0.146 120.289 120.200 -0.095 0.000 2.097 272 E HA -0.322 4.029 4.350 0.001 0.000 0.196 272 E C 2.219 178.678 176.600 -0.236 0.000 1.000 272 E CA 1.669 57.939 56.400 -0.217 0.000 0.804 272 E CB -0.813 28.817 29.700 -0.116 0.000 0.740 272 E HN 0.644 nan 8.360 nan 0.000 0.454 273 Q N 0.275 119.956 119.800 -0.198 0.000 2.170 273 Q HA -0.112 4.229 4.340 0.001 0.000 0.203 273 Q C 2.193 178.105 176.000 -0.147 0.000 0.976 273 Q CA 1.232 56.930 55.803 -0.175 0.000 0.858 273 Q CB 0.042 28.666 28.738 -0.191 0.000 0.907 273 Q HN 0.367 nan 8.270 nan 0.000 0.433 274 L N -3.178 117.950 121.223 -0.158 0.000 2.766 274 L HA 0.342 4.683 4.340 0.001 0.000 0.242 274 L C 1.471 178.241 176.870 -0.166 0.000 1.136 274 L CA 0.373 55.151 54.840 -0.103 0.000 0.933 274 L CB 0.514 42.564 42.059 -0.015 0.000 1.241 274 L HN -0.051 nan 8.230 nan 0.000 0.522 275 T N -1.058 113.303 114.554 -0.322 0.000 3.026 275 T HA 0.043 4.394 4.350 0.001 0.000 0.245 275 T C 1.850 176.367 174.700 -0.305 0.000 1.004 275 T CA 1.099 62.956 62.100 -0.406 0.000 1.069 275 T CB 0.144 68.465 68.868 -0.913 0.000 1.005 275 T HN 0.592 nan 8.240 nan 0.000 0.472 276 S N 0.020 115.546 115.700 -0.291 0.000 2.446 276 S HA 0.252 4.722 4.470 0.001 0.000 0.225 276 S C 1.008 175.535 174.600 -0.121 0.000 1.016 276 S CA 0.131 58.222 58.200 -0.182 0.000 0.943 276 S CB 0.042 63.147 63.200 -0.158 0.000 0.786 276 S HN 0.354 nan 8.310 nan 0.000 0.508 277 K N 0.000 120.328 120.400 -0.120 0.000 2.780 277 K HA 0.000 4.321 4.320 0.001 0.000 0.191 277 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 277 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543