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 2imd_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVDFYFDFLS PFSYLANQRL SKLAQDYGLT IRYNAIDLAR VKIAIGNVGP DATA SEQUENCE SNRDLKVKLD YLKVDLQRWA QLYGIPLVFP ANYNSRRXNI GFYYSGAEAQ DATA SEQUENCE AAAYVNVVFN AVWGEGIAPD LESLPALVSE KLGWDRSAFE HFLSSNAATE DATA SEQUENCE RYDEQTHAAI ERKVFGVPTX FLGDEXWWGN DRLFXLESAX GRLCRQNADL DATA SEQUENCE SS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.166 176.117 0.082 0.000 1.063 2 I CA 0.000 61.337 61.300 0.062 0.000 1.566 2 I CB 0.000 38.039 38.000 0.065 0.000 1.214 3 V N 4.336 124.290 119.914 0.067 0.000 2.459 3 V HA 0.432 4.552 4.120 0.001 0.000 0.295 3 V C -0.655 175.505 176.094 0.110 0.000 1.029 3 V CA -0.553 61.812 62.300 0.108 0.000 0.874 3 V CB 2.083 33.940 31.823 0.055 0.000 0.985 3 V HN 0.526 nan 8.190 nan 0.000 0.438 4 D N 4.132 124.659 120.400 0.212 0.000 2.249 4 D HA 0.345 4.985 4.640 0.001 0.000 0.246 4 D C -0.752 175.728 176.300 0.300 0.000 1.114 4 D CA 0.027 54.136 54.000 0.182 0.000 0.854 4 D CB 1.549 42.483 40.800 0.223 0.000 1.132 4 D HN 0.303 nan 8.370 nan 0.000 0.461 5 F N 3.500 123.377 119.950 -0.121 0.000 2.449 5 F HA 0.366 4.893 4.527 0.001 0.000 0.342 5 F C -1.618 174.118 175.800 -0.107 0.000 1.127 5 F CA -1.343 56.651 58.000 -0.009 0.000 0.975 5 F CB 0.537 39.476 39.000 -0.102 0.000 1.146 5 F HN 0.149 nan 8.300 nan 0.000 0.444 6 Y N 7.624 128.010 120.300 0.142 0.000 2.328 6 Y HA 0.551 5.101 4.550 0.001 0.000 0.337 6 Y C -0.564 175.206 175.900 -0.216 0.000 0.966 6 Y CA -0.862 57.177 58.100 -0.102 0.000 1.136 6 Y CB 1.126 39.605 38.460 0.032 0.000 1.170 6 Y HN 0.492 nan 8.280 nan 0.000 0.470 7 F N -0.328 119.403 119.950 -0.365 0.000 2.685 7 F HA 0.738 5.265 4.527 0.001 0.000 0.315 7 F C -1.683 174.021 175.800 -0.160 0.000 1.126 7 F CA -1.244 56.585 58.000 -0.284 0.000 0.950 7 F CB 1.770 40.462 39.000 -0.514 0.000 1.360 7 F HN 0.242 nan 8.300 nan 0.000 0.469 8 D N 0.745 121.223 120.400 0.132 0.000 2.787 8 D HA 0.305 4.945 4.640 0.001 0.000 0.246 8 D C -0.146 176.349 176.300 0.326 0.000 1.150 8 D CA -0.547 53.513 54.000 0.100 0.000 0.864 8 D CB 1.505 42.412 40.800 0.179 0.000 1.481 8 D HN 0.441 nan 8.370 nan 0.000 0.509 9 F N 2.052 122.185 119.950 0.305 0.000 2.494 9 F HA -0.101 4.427 4.527 0.001 0.000 0.298 9 F C 2.139 178.218 175.800 0.466 0.000 1.106 9 F CA 0.445 58.528 58.000 0.138 0.000 1.452 9 F CB -0.338 38.620 39.000 -0.069 0.000 1.085 9 F HN 0.418 nan 8.300 nan 0.000 0.569 10 L N -2.276 119.320 121.223 0.621 0.000 2.551 10 L HA 0.092 4.432 4.340 0.001 0.000 0.228 10 L C 0.926 178.258 176.870 0.769 0.000 1.153 10 L CA 0.434 55.707 54.840 0.721 0.000 0.851 10 L CB -1.426 40.973 42.059 0.567 0.000 0.959 10 L HN -0.033 nan 8.230 nan 0.000 0.451 11 S N 1.453 117.476 115.700 0.538 0.000 2.422 11 S HA 0.503 4.974 4.470 0.001 0.000 0.308 11 S C -1.504 172.915 174.600 -0.302 0.000 1.097 11 S CA -1.317 57.010 58.200 0.212 0.000 1.099 11 S CB 0.884 64.257 63.200 0.288 0.000 0.976 11 S HN 0.140 nan 8.310 nan 0.000 0.471 12 P HA 0.016 nan 4.420 nan 0.000 0.222 12 P C 0.957 177.804 177.300 -0.755 0.000 1.153 12 P CA 0.746 62.939 63.100 -1.512 0.000 0.798 12 P CB -0.035 30.550 31.700 -1.858 0.000 0.796 13 F N 0.755 120.488 119.950 -0.361 0.000 2.325 13 F HA -0.047 4.481 4.527 0.001 0.000 0.299 13 F C 2.525 178.178 175.800 -0.245 0.000 1.090 13 F CA 1.185 59.001 58.000 -0.307 0.000 1.392 13 F CB -1.071 37.758 39.000 -0.284 0.000 1.053 13 F HN -0.101 nan 8.300 nan 0.000 0.521 14 S N -0.857 114.855 115.700 0.020 0.000 2.402 14 S HA -0.227 4.243 4.470 0.001 0.000 0.229 14 S C 1.835 176.163 174.600 -0.453 0.000 1.021 14 S CA 0.999 59.217 58.200 0.031 0.000 0.974 14 S CB -0.647 62.751 63.200 0.331 0.000 0.800 14 S HN 0.507 nan 8.310 nan 0.000 0.484 15 Y N 2.567 122.366 120.300 -0.835 0.000 2.128 15 Y HA -0.120 4.431 4.550 0.001 0.000 0.284 15 Y C 1.781 177.370 175.900 -0.519 0.000 1.154 15 Y CA 1.244 58.709 58.100 -1.059 0.000 1.149 15 Y CB -0.667 37.465 38.460 -0.548 0.000 0.976 15 Y HN 0.139 nan 8.280 nan 0.000 0.505 16 L N -0.014 120.933 121.223 -0.458 0.000 2.017 16 L HA -0.215 4.125 4.340 0.001 0.000 0.208 16 L C 2.846 179.602 176.870 -0.189 0.000 1.073 16 L CA 1.327 55.951 54.840 -0.359 0.000 0.745 16 L CB -1.113 40.758 42.059 -0.312 0.000 0.894 16 L HN 0.348 nan 8.230 nan 0.000 0.432 17 A N 0.252 122.949 122.820 -0.204 0.000 1.933 17 A HA -0.275 4.045 4.320 0.001 0.000 0.218 17 A C 2.041 179.412 177.584 -0.356 0.000 1.175 17 A CA 2.243 54.150 52.037 -0.216 0.000 0.628 17 A CB -0.811 18.114 19.000 -0.124 0.000 0.814 17 A HN 0.515 nan 8.150 nan 0.000 0.444 18 N N -0.498 118.015 118.700 -0.311 0.000 2.120 18 N HA -0.229 4.511 4.740 0.001 0.000 0.188 18 N C 1.877 177.237 175.510 -0.250 0.000 1.024 18 N CA 1.868 54.764 53.050 -0.257 0.000 0.852 18 N CB -0.295 38.114 38.487 -0.131 0.000 1.003 18 N HN 0.523 nan 8.380 nan 0.000 0.424 19 Q N 0.742 120.352 119.800 -0.317 0.000 2.061 19 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 19 Q C 2.184 178.004 176.000 -0.300 0.000 0.984 19 Q CA 1.727 57.361 55.803 -0.281 0.000 0.846 19 Q CB -0.318 28.224 28.738 -0.326 0.000 0.902 19 Q HN 0.410 nan 8.270 nan 0.000 0.421 20 R N -0.605 119.679 120.500 -0.361 0.000 2.066 20 R HA -0.052 4.288 4.340 0.001 0.000 0.232 20 R C 2.279 178.398 176.300 -0.302 0.000 1.131 20 R CA 1.408 57.260 56.100 -0.413 0.000 0.955 20 R CB -0.339 29.722 30.300 -0.399 0.000 0.851 20 R HN 0.397 nan 8.270 nan 0.000 0.432 21 L N 0.032 121.061 121.223 -0.323 0.000 2.042 21 L HA -0.184 4.156 4.340 0.001 0.000 0.210 21 L C 2.642 179.394 176.870 -0.197 0.000 1.076 21 L CA 1.604 56.257 54.840 -0.311 0.000 0.749 21 L CB -0.466 41.278 42.059 -0.525 0.000 0.893 21 L HN 0.298 nan 8.230 nan 0.000 0.432 22 S N -0.414 115.193 115.700 -0.155 0.000 2.383 22 S HA -0.156 4.315 4.470 0.001 0.000 0.227 22 S C 2.003 176.537 174.600 -0.109 0.000 1.026 22 S CA 1.112 59.274 58.200 -0.065 0.000 0.981 22 S CB -0.004 63.182 63.200 -0.023 0.000 0.818 22 S HN 0.312 nan 8.310 nan 0.000 0.472 23 K N 0.559 120.859 120.400 -0.166 0.000 2.148 23 K HA 0.024 4.345 4.320 0.001 0.000 0.204 23 K C 2.006 178.453 176.600 -0.255 0.000 1.050 23 K CA 1.085 57.250 56.287 -0.204 0.000 0.942 23 K CB -0.308 32.058 32.500 -0.224 0.000 0.724 23 K HN 0.408 nan 8.250 nan 0.000 0.446 24 L N 0.412 121.521 121.223 -0.191 0.000 2.093 24 L HA -0.147 4.193 4.340 0.001 0.000 0.208 24 L C 2.598 179.405 176.870 -0.105 0.000 1.085 24 L CA 0.973 55.739 54.840 -0.122 0.000 0.755 24 L CB -0.608 41.446 42.059 -0.008 0.000 0.904 24 L HN 0.151 nan 8.230 nan 0.000 0.435 25 A N 0.668 123.437 122.820 -0.086 0.000 1.877 25 A HA -0.266 4.054 4.320 0.001 0.000 0.216 25 A C 2.312 179.855 177.584 -0.068 0.000 1.186 25 A CA 1.948 53.962 52.037 -0.038 0.000 0.620 25 A CB -0.586 18.419 19.000 0.009 0.000 0.822 25 A HN 0.626 nan 8.150 nan 0.000 0.443 26 Q N -1.280 118.450 119.800 -0.117 0.000 2.096 26 Q HA -0.143 4.198 4.340 0.001 0.000 0.197 26 Q C 1.026 176.911 176.000 -0.191 0.000 0.964 26 Q CA 1.479 57.211 55.803 -0.119 0.000 0.838 26 Q CB -0.363 28.310 28.738 -0.107 0.000 0.906 26 Q HN 0.441 nan 8.270 nan 0.000 0.444 27 D N -0.016 120.157 120.400 -0.379 0.000 2.162 27 D HA -0.074 4.566 4.640 0.001 0.000 0.203 27 D C 0.614 176.593 176.300 -0.535 0.000 0.967 27 D CA 1.113 54.738 54.000 -0.626 0.000 0.840 27 D CB 0.147 40.252 40.800 -1.158 0.000 0.972 27 D HN 0.433 nan 8.370 nan 0.000 0.482 28 Y N -1.485 118.798 120.300 -0.028 0.000 2.563 28 Y HA 0.392 4.942 4.550 0.001 0.000 0.250 28 Y C 1.590 177.481 175.900 -0.015 0.000 1.126 28 Y CA -0.321 57.765 58.100 -0.024 0.000 1.231 28 Y CB 0.410 38.851 38.460 -0.032 0.000 1.288 28 Y HN -0.053 nan 8.280 nan 0.000 0.537 29 G N 1.233 110.070 108.800 0.062 0.000 2.203 29 G HA2 -0.314 3.646 3.960 0.001 0.000 0.263 29 G HA3 -0.314 3.646 3.960 0.001 0.000 0.263 29 G C 0.259 175.194 174.900 0.058 0.000 1.012 29 G CA 0.299 45.429 45.100 0.051 0.000 0.749 29 G HN 0.402 nan 8.290 nan 0.000 0.512 30 L N 1.204 122.466 121.223 0.066 0.000 2.525 30 L HA 0.249 4.590 4.340 0.001 0.000 0.278 30 L C 0.445 177.334 176.870 0.032 0.000 1.218 30 L CA 0.790 55.657 54.840 0.046 0.000 0.878 30 L CB 0.373 42.452 42.059 0.034 0.000 1.127 30 L HN 0.179 nan 8.230 nan 0.000 0.492 31 T N 6.900 121.475 114.554 0.035 0.000 2.749 31 T HA 0.430 4.781 4.350 0.001 0.000 0.295 31 T C 0.157 174.863 174.700 0.010 0.000 0.936 31 T CA -0.179 61.946 62.100 0.042 0.000 1.060 31 T CB 0.481 69.381 68.868 0.054 0.000 0.904 31 T HN 0.373 nan 8.240 nan 0.000 0.500 32 I N 3.232 123.791 120.570 -0.019 0.000 2.359 32 I HA 0.420 4.590 4.170 0.001 0.000 0.294 32 I C 0.584 176.623 176.117 -0.129 0.000 0.987 32 I CA -0.778 60.416 61.300 -0.177 0.000 1.225 32 I CB 1.396 39.123 38.000 -0.456 0.000 1.366 32 I HN 0.321 nan 8.210 nan 0.000 0.466 33 R N 6.291 126.742 120.500 -0.081 0.000 2.215 33 R HA 0.372 4.713 4.340 0.001 0.000 0.336 33 R C -1.534 174.770 176.300 0.007 0.000 0.996 33 R CA -0.499 55.630 56.100 0.049 0.000 0.847 33 R CB 0.628 30.968 30.300 0.067 0.000 1.127 33 R HN 0.437 nan 8.270 nan 0.000 0.465 34 Y N 2.511 122.946 120.300 0.225 0.000 2.299 34 Y HA 0.283 4.833 4.550 0.001 0.000 0.326 34 Y C 0.374 176.205 175.900 -0.116 0.000 1.164 34 Y CA -0.326 57.861 58.100 0.145 0.000 1.234 34 Y CB 1.312 39.928 38.460 0.260 0.000 1.219 34 Y HN 0.444 nan 8.280 nan 0.000 0.497 35 N N 2.028 120.557 118.700 -0.285 0.000 2.577 35 N HA 0.402 5.143 4.740 0.001 0.000 0.275 35 N C -1.369 173.570 175.510 -0.952 0.000 1.091 35 N CA -0.463 52.307 53.050 -0.466 0.000 0.843 35 N CB 1.826 39.945 38.487 -0.615 0.000 1.295 35 N HN 0.677 nan 8.380 nan 0.000 0.530 36 A N 3.103 125.263 122.820 -1.101 0.000 2.362 36 A HA 0.654 4.974 4.320 0.001 0.000 0.276 36 A C 0.442 177.931 177.584 -0.159 0.000 1.153 36 A CA -0.294 51.034 52.037 -1.182 0.000 0.813 36 A CB -0.086 18.453 19.000 -0.768 0.000 1.081 36 A HN 0.729 nan 8.150 nan 0.000 0.507 37 I N -1.219 119.252 120.570 -0.165 0.000 3.174 37 I HA 0.547 4.717 4.170 0.001 0.000 0.313 37 I C -1.035 175.132 176.117 0.084 0.000 1.155 37 I CA -1.092 60.230 61.300 0.037 0.000 0.977 37 I CB 2.200 40.199 38.000 -0.003 0.000 1.248 37 I HN 0.375 nan 8.210 nan 0.000 0.453 38 D N 3.288 123.637 120.400 -0.085 0.000 2.393 38 D HA 0.198 4.838 4.640 0.001 0.000 0.232 38 D C 0.819 177.135 176.300 0.027 0.000 1.192 38 D CA -0.079 53.928 54.000 0.012 0.000 0.882 38 D CB 1.198 41.905 40.800 -0.155 0.000 1.038 38 D HN 0.751 nan 8.370 nan 0.000 0.499 39 L N 3.702 124.979 121.223 0.089 0.000 2.079 39 L HA -0.232 4.109 4.340 0.001 0.000 0.210 39 L C 1.903 178.813 176.870 0.067 0.000 1.081 39 L CA 1.625 56.514 54.840 0.082 0.000 0.752 39 L CB -0.095 42.043 42.059 0.132 0.000 0.896 39 L HN 0.457 nan 8.230 nan 0.000 0.433 40 A N 0.014 122.881 122.820 0.079 0.000 1.902 40 A HA -0.234 4.087 4.320 0.001 0.000 0.217 40 A C 2.270 179.874 177.584 0.034 0.000 1.181 40 A CA 1.576 53.652 52.037 0.064 0.000 0.623 40 A CB -0.496 18.551 19.000 0.079 0.000 0.818 40 A HN 0.456 nan 8.150 nan 0.000 0.443 41 R N -0.876 119.632 120.500 0.013 0.000 2.075 41 R HA -0.055 4.286 4.340 0.001 0.000 0.232 41 R C 2.026 178.316 176.300 -0.017 0.000 1.126 41 R CA 1.361 57.454 56.100 -0.012 0.000 0.963 41 R CB -0.534 29.736 30.300 -0.050 0.000 0.858 41 R HN 0.390 nan 8.270 nan 0.000 0.435 42 V N 1.531 121.433 119.914 -0.021 0.000 2.427 42 V HA -0.239 3.881 4.120 0.001 0.000 0.248 42 V C 2.048 178.139 176.094 -0.005 0.000 1.051 42 V CA 1.697 63.980 62.300 -0.028 0.000 1.048 42 V CB -0.297 31.502 31.823 -0.040 0.000 0.666 42 V HN 0.303 nan 8.190 nan 0.000 0.456 43 K N -0.423 119.986 120.400 0.014 0.000 2.026 43 K HA -0.123 4.198 4.320 0.001 0.000 0.208 43 K C 2.061 178.664 176.600 0.006 0.000 1.048 43 K CA 1.281 57.581 56.287 0.021 0.000 0.929 43 K CB -0.243 32.279 32.500 0.037 0.000 0.713 43 K HN 0.241 nan 8.250 nan 0.000 0.439 44 I N 1.402 121.976 120.570 0.007 0.000 2.226 44 I HA -0.229 3.942 4.170 0.001 0.000 0.245 44 I C 2.427 178.540 176.117 -0.007 0.000 1.100 44 I CA 1.263 62.565 61.300 0.003 0.000 1.374 44 I CB -1.331 36.674 38.000 0.008 0.000 1.057 44 I HN 0.123 nan 8.210 nan 0.000 0.413 45 A N 1.194 124.007 122.820 -0.011 0.000 1.940 45 A HA -0.180 4.140 4.320 0.001 0.000 0.219 45 A C 2.109 179.677 177.584 -0.026 0.000 1.176 45 A CA 1.884 53.909 52.037 -0.019 0.000 0.631 45 A CB -0.855 18.126 19.000 -0.031 0.000 0.814 45 A HN 0.593 nan 8.150 nan 0.000 0.446 46 I N -4.740 115.814 120.570 -0.027 0.000 3.793 46 I HA 0.502 4.672 4.170 0.001 0.000 0.315 46 I C 1.112 177.201 176.117 -0.047 0.000 1.275 46 I CA 0.704 61.979 61.300 -0.042 0.000 1.214 46 I CB 0.048 38.017 38.000 -0.052 0.000 1.018 46 I HN 0.362 nan 8.210 nan 0.000 0.439 47 G N 2.085 110.866 108.800 -0.032 0.000 2.132 47 G HA2 -0.335 3.626 3.960 0.001 0.000 0.234 47 G HA3 -0.335 3.626 3.960 0.001 0.000 0.234 47 G C 0.017 174.900 174.900 -0.029 0.000 0.989 47 G CA 0.196 45.279 45.100 -0.029 0.000 0.676 47 G HN 0.688 nan 8.290 nan 0.000 0.522 48 N N 0.138 118.823 118.700 -0.026 0.000 2.807 48 N HA 0.372 5.113 4.740 0.001 0.000 0.259 48 N C 1.467 176.977 175.510 -0.000 0.000 1.149 48 N CA 0.134 53.171 53.050 -0.021 0.000 1.042 48 N CB 0.266 38.740 38.487 -0.021 0.000 1.367 48 N HN 0.540 nan 8.380 nan 0.000 0.516 49 V N 0.446 120.360 119.914 -0.000 0.000 3.528 49 V HA 0.450 4.571 4.120 0.001 0.000 0.294 49 V C 1.245 177.348 176.094 0.015 0.000 1.404 49 V CA -0.313 61.993 62.300 0.010 0.000 1.065 49 V CB -0.261 31.566 31.823 0.006 0.000 0.904 49 V HN 0.355 nan 8.190 nan 0.000 0.435 50 G N 1.523 110.331 108.800 0.014 0.000 2.647 50 G HA2 0.398 4.359 3.960 0.001 0.000 0.271 50 G HA3 0.398 4.359 3.960 0.001 0.000 0.271 50 G C -2.353 172.565 174.900 0.030 0.000 1.300 50 G CA -0.755 44.357 45.100 0.020 0.000 0.997 50 G HN 0.433 nan 8.290 nan 0.000 0.533 51 P HA 0.156 nan 4.420 nan 0.000 0.266 51 P C -0.072 177.258 177.300 0.050 0.000 1.195 51 P CA 0.049 63.174 63.100 0.042 0.000 0.768 51 P CB 0.681 32.407 31.700 0.043 0.000 0.838 52 S N 2.001 117.732 115.700 0.053 0.000 2.603 52 S HA 0.074 4.545 4.470 0.001 0.000 0.268 52 S C 1.438 176.083 174.600 0.075 0.000 1.317 52 S CA -0.509 57.727 58.200 0.060 0.000 1.012 52 S CB 0.249 63.472 63.200 0.038 0.000 0.926 52 S HN 0.415 nan 8.310 nan 0.000 0.539 53 N N 2.282 121.043 118.700 0.101 0.000 2.192 53 N HA -0.179 4.562 4.740 0.001 0.000 0.188 53 N C 1.849 177.434 175.510 0.124 0.000 1.013 53 N CA 1.169 54.297 53.050 0.129 0.000 0.863 53 N CB -0.423 38.173 38.487 0.181 0.000 0.990 53 N HN 0.707 nan 8.380 nan 0.000 0.430 54 R N 0.542 121.094 120.500 0.086 0.000 2.159 54 R HA -0.059 4.281 4.340 0.001 0.000 0.237 54 R C 0.162 176.522 176.300 0.100 0.000 1.131 54 R CA 1.573 57.722 56.100 0.081 0.000 0.982 54 R CB -0.121 30.118 30.300 -0.102 0.000 0.868 54 R HN 0.073 nan 8.270 nan 0.000 0.453 55 D N 0.105 120.553 120.400 0.080 0.000 2.349 55 D HA 0.094 4.734 4.640 0.001 0.000 0.214 55 D C -0.530 175.814 176.300 0.074 0.000 1.063 55 D CA 0.135 54.182 54.000 0.078 0.000 0.847 55 D CB 0.488 41.327 40.800 0.066 0.000 0.933 55 D HN 0.101 nan 8.370 nan 0.000 0.513 56 L N 1.411 122.684 121.223 0.082 0.000 2.335 56 L HA 0.189 4.530 4.340 0.001 0.000 0.268 56 L C 1.479 178.399 176.870 0.084 0.000 1.037 56 L CA -0.426 54.461 54.840 0.077 0.000 0.895 56 L CB 1.312 43.419 42.059 0.081 0.000 1.266 56 L HN -0.233 nan 8.230 nan 0.000 0.439 57 K N 1.671 122.113 120.400 0.070 0.000 2.044 57 K HA -0.139 4.181 4.320 0.001 0.000 0.210 57 K C 1.482 178.126 176.600 0.072 0.000 1.049 57 K CA 1.736 58.062 56.287 0.065 0.000 0.927 57 K CB 0.311 32.841 32.500 0.050 0.000 0.713 57 K HN 0.414 nan 8.250 nan 0.000 0.443 58 V N 1.409 121.365 119.914 0.070 0.000 2.343 58 V HA -0.234 3.887 4.120 0.001 0.000 0.247 58 V C 2.444 178.605 176.094 0.113 0.000 1.051 58 V CA 2.058 64.404 62.300 0.077 0.000 1.036 58 V CB -0.430 31.428 31.823 0.058 0.000 0.654 58 V HN 0.413 nan 8.190 nan 0.000 0.451 59 K N -0.260 120.212 120.400 0.119 0.000 2.076 59 K HA -0.128 4.193 4.320 0.001 0.000 0.204 59 K C 2.140 178.873 176.600 0.222 0.000 1.051 59 K CA 1.108 57.498 56.287 0.172 0.000 0.949 59 K CB -0.178 32.410 32.500 0.147 0.000 0.726 59 K HN 0.311 nan 8.250 nan 0.000 0.443 60 L N 1.994 123.317 121.223 0.167 0.000 2.079 60 L HA -0.206 4.135 4.340 0.001 0.000 0.210 60 L C 1.353 178.290 176.870 0.111 0.000 1.081 60 L CA 1.948 56.881 54.840 0.155 0.000 0.752 60 L CB -0.497 41.635 42.059 0.122 0.000 0.896 60 L HN 0.220 nan 8.230 nan 0.000 0.433 61 D N -1.537 118.922 120.400 0.099 0.000 2.123 61 D HA -0.275 4.366 4.640 0.001 0.000 0.196 61 D C 1.972 178.333 176.300 0.102 0.000 0.992 61 D CA 1.788 55.830 54.000 0.069 0.000 0.833 61 D CB -0.322 40.522 40.800 0.072 0.000 0.954 61 D HN 0.543 nan 8.370 nan 0.000 0.455 62 Y N 1.312 121.653 120.300 0.068 0.000 2.163 62 Y HA -0.092 4.458 4.550 0.001 0.000 0.288 62 Y C 2.168 178.144 175.900 0.128 0.000 1.136 62 Y CA 1.155 59.306 58.100 0.086 0.000 1.147 62 Y CB -0.459 38.053 38.460 0.087 0.000 0.987 62 Y HN -0.108 nan 8.280 nan 0.000 0.509 63 L N 0.335 121.587 121.223 0.047 0.000 2.079 63 L HA -0.260 4.080 4.340 0.001 0.000 0.210 63 L C 2.414 179.281 176.870 -0.006 0.000 1.081 63 L CA 1.762 56.629 54.840 0.045 0.000 0.752 63 L CB -0.578 41.659 42.059 0.296 0.000 0.896 63 L HN 0.168 nan 8.230 nan 0.000 0.433 64 K N -0.387 120.024 120.400 0.018 0.000 2.097 64 K HA -0.142 4.178 4.320 0.001 0.000 0.206 64 K C 2.046 178.637 176.600 -0.015 0.000 1.049 64 K CA 1.232 57.538 56.287 0.032 0.000 0.933 64 K CB -0.215 32.225 32.500 -0.100 0.000 0.717 64 K HN 0.122 nan 8.250 nan 0.000 0.442 65 V N 1.495 121.343 119.914 -0.109 0.000 2.307 65 V HA -0.234 3.887 4.120 0.001 0.000 0.245 65 V C 1.981 177.981 176.094 -0.156 0.000 1.045 65 V CA 2.009 64.235 62.300 -0.123 0.000 1.024 65 V CB -0.445 31.305 31.823 -0.122 0.000 0.651 65 V HN 0.337 nan 8.190 nan 0.000 0.449 66 D N 0.237 120.450 120.400 -0.312 0.000 2.104 66 D HA -0.182 4.458 4.640 0.001 0.000 0.194 66 D C 2.062 178.444 176.300 0.137 0.000 0.994 66 D CA 1.583 55.517 54.000 -0.110 0.000 0.830 66 D CB -0.223 40.519 40.800 -0.097 0.000 0.959 66 D HN 0.359 nan 8.370 nan 0.000 0.452 67 L N -0.011 121.232 121.223 0.033 0.000 2.042 67 L HA -0.206 4.134 4.340 0.001 0.000 0.210 67 L C 2.649 179.553 176.870 0.056 0.000 1.076 67 L CA 1.046 55.872 54.840 -0.023 0.000 0.749 67 L CB -0.490 41.505 42.059 -0.106 0.000 0.893 67 L HN 0.135 nan 8.230 nan 0.000 0.432 68 Q N -0.011 119.819 119.800 0.050 0.000 2.124 68 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 68 Q C 2.306 178.304 176.000 -0.003 0.000 0.977 68 Q CA 1.482 57.310 55.803 0.041 0.000 0.850 68 Q CB -0.303 28.455 28.738 0.034 0.000 0.901 68 Q HN 0.507 nan 8.270 nan 0.000 0.429 69 R N -0.689 119.783 120.500 -0.046 0.000 2.073 69 R HA -0.164 4.176 4.340 0.001 0.000 0.234 69 R C 2.172 178.335 176.300 -0.228 0.000 1.134 69 R CA 1.628 57.634 56.100 -0.156 0.000 0.952 69 R CB -0.351 29.808 30.300 -0.235 0.000 0.850 69 R HN 0.303 nan 8.270 nan 0.000 0.433 70 W N 0.477 121.661 121.300 -0.195 0.000 2.358 70 W HA -0.084 4.576 4.660 0.000 0.000 0.303 70 W C 2.551 178.822 176.519 -0.414 0.000 1.208 70 W CA 1.081 58.203 57.345 -0.371 0.000 1.274 70 W CB -0.396 28.794 29.460 -0.450 0.000 1.138 70 W HN 0.184 nan 8.180 nan 0.000 0.515 71 A N -0.229 122.590 122.820 -0.002 0.000 1.940 71 A HA -0.248 4.073 4.320 0.001 0.000 0.219 71 A C 1.989 179.604 177.584 0.051 0.000 1.176 71 A CA 1.536 53.595 52.037 0.038 0.000 0.631 71 A CB -0.650 18.412 19.000 0.102 0.000 0.814 71 A HN 0.268 nan 8.150 nan 0.000 0.446 72 Q N -0.351 119.455 119.800 0.009 0.000 2.079 72 Q HA -0.056 4.285 4.340 0.001 0.000 0.200 72 Q C 2.201 178.209 176.000 0.013 0.000 0.974 72 Q CA 1.124 56.931 55.803 0.006 0.000 0.840 72 Q CB -0.419 28.303 28.738 -0.027 0.000 0.898 72 Q HN 0.735 nan 8.270 nan 0.000 0.430 73 L N -0.506 120.700 121.223 -0.028 0.000 2.079 73 L HA -0.198 4.143 4.340 0.001 0.000 0.210 73 L C 1.990 179.003 176.870 0.239 0.000 1.081 73 L CA 1.110 55.968 54.840 0.030 0.000 0.752 73 L CB -0.461 41.553 42.059 -0.076 0.000 0.896 73 L HN 0.199 nan 8.230 nan 0.000 0.433 74 Y N 0.079 120.397 120.300 0.031 0.000 2.511 74 Y HA 0.193 4.743 4.550 0.001 0.000 0.279 74 Y C 1.828 177.724 175.900 -0.006 0.000 1.157 74 Y CA -0.010 58.098 58.100 0.013 0.000 1.300 74 Y CB -0.721 37.740 38.460 0.002 0.000 1.052 74 Y HN 0.274 nan 8.280 nan 0.000 0.529 75 G N 1.677 110.569 108.800 0.153 0.000 2.246 75 G HA2 -0.262 3.698 3.960 0.001 0.000 0.273 75 G HA3 -0.262 3.698 3.960 0.001 0.000 0.273 75 G C 0.098 175.050 174.900 0.086 0.000 1.055 75 G CA 0.530 45.681 45.100 0.085 0.000 0.851 75 G HN 0.479 nan 8.290 nan 0.000 0.500 76 I N -3.122 117.518 120.570 0.116 0.000 2.934 76 I HA 0.848 5.019 4.170 0.001 0.000 0.306 76 I C -2.309 173.906 176.117 0.163 0.000 1.110 76 I CA -3.210 58.169 61.300 0.132 0.000 1.019 76 I CB 2.354 40.430 38.000 0.128 0.000 1.227 76 I HN -0.068 nan 8.210 nan 0.000 0.434 77 P HA 0.412 nan 4.420 nan 0.000 0.276 77 P C -1.309 176.138 177.300 0.246 0.000 1.252 77 P CA -0.417 62.783 63.100 0.165 0.000 0.802 77 P CB 1.897 33.669 31.700 0.120 0.000 1.035 78 L N 1.024 122.361 121.223 0.190 0.000 2.528 78 L HA 0.434 4.775 4.340 0.001 0.000 0.267 78 L C -1.578 175.396 176.870 0.172 0.000 0.961 78 L CA -0.599 54.358 54.840 0.195 0.000 0.866 78 L CB 1.775 43.977 42.059 0.238 0.000 1.248 78 L HN 0.032 nan 8.230 nan 0.000 0.404 79 V N 4.521 124.504 119.914 0.116 0.000 2.525 79 V HA 0.398 4.519 4.120 0.001 0.000 0.299 79 V C -0.399 175.716 176.094 0.035 0.000 1.034 79 V CA -0.541 61.827 62.300 0.113 0.000 0.863 79 V CB 1.660 33.491 31.823 0.014 0.000 0.999 79 V HN 0.467 nan 8.190 nan 0.000 0.423 80 F N 7.332 127.258 119.950 -0.040 0.000 2.543 80 F HA 0.338 4.865 4.527 0.001 0.000 0.375 80 F C -1.100 174.450 175.800 -0.418 0.000 1.075 80 F CA -1.371 56.495 58.000 -0.223 0.000 1.225 80 F CB 0.573 39.559 39.000 -0.023 0.000 1.099 80 F HN 0.335 nan 8.300 nan 0.000 0.561 81 P HA 0.127 nan 4.420 nan 0.000 0.275 81 P C -0.201 176.889 177.300 -0.349 0.000 1.266 81 P CA -0.227 62.568 63.100 -0.508 0.000 0.793 81 P CB 0.909 32.174 31.700 -0.725 0.000 1.074 82 A N 0.739 123.404 122.820 -0.259 0.000 2.067 82 A HA -0.009 4.311 4.320 0.001 0.000 0.217 82 A C 1.079 178.547 177.584 -0.193 0.000 1.156 82 A CA 0.857 52.791 52.037 -0.171 0.000 0.683 82 A CB -0.761 18.170 19.000 -0.115 0.000 0.808 82 A HN 0.826 nan 8.150 nan 0.000 0.455 83 N N -3.488 115.039 118.700 -0.289 0.000 3.039 83 N HA 0.338 5.078 4.740 0.001 0.000 0.257 83 N C -1.335 173.947 175.510 -0.381 0.000 1.497 83 N CA -0.565 52.337 53.050 -0.245 0.000 0.861 83 N CB 0.456 38.908 38.487 -0.057 0.000 1.479 83 N HN -0.039 nan 8.380 nan 0.000 0.547 84 Y N -0.550 119.800 120.300 0.083 0.000 2.734 84 Y HA 0.336 4.886 4.550 0.001 0.000 0.278 84 Y C -0.256 175.722 175.900 0.130 0.000 1.108 84 Y CA -0.693 57.490 58.100 0.138 0.000 1.211 84 Y CB -0.053 38.529 38.460 0.204 0.000 1.182 84 Y HN 0.351 nan 8.280 nan 0.000 0.547 85 N N 0.692 119.490 118.700 0.163 0.000 2.807 85 N HA 0.021 4.762 4.740 0.001 0.000 0.259 85 N C 0.710 176.297 175.510 0.129 0.000 1.149 85 N CA 0.113 53.247 53.050 0.140 0.000 1.042 85 N CB 0.712 39.247 38.487 0.080 0.000 1.367 85 N HN 0.277 nan 8.380 nan 0.000 0.516 86 S N -0.070 115.747 115.700 0.196 0.000 2.556 86 S HA 0.025 4.495 4.470 0.001 0.000 0.216 86 S C 1.690 176.407 174.600 0.195 0.000 0.970 86 S CA -0.371 57.962 58.200 0.221 0.000 0.912 86 S CB 0.426 63.828 63.200 0.336 0.000 0.790 86 S HN 0.460 nan 8.310 nan 0.000 0.504 87 R N 2.227 122.818 120.500 0.152 0.000 2.080 87 R HA -0.052 4.289 4.340 0.001 0.000 0.236 87 R C 1.573 177.869 176.300 -0.007 0.000 1.137 87 R CA 1.024 57.178 56.100 0.092 0.000 0.943 87 R CB -0.248 30.122 30.300 0.117 0.000 0.846 87 R HN 0.479 nan 8.270 nan 0.000 0.431 91 I N 2.014 122.502 120.570 -0.137 0.000 2.208 91 I HA -0.149 4.022 4.170 0.001 0.000 0.245 91 I C 2.473 178.841 176.117 0.419 0.000 1.097 91 I CA 1.836 63.168 61.300 0.054 0.000 1.363 91 I CB -0.438 37.500 38.000 -0.104 0.000 1.051 91 I HN 0.317 nan 8.210 nan 0.000 0.413 92 G N 0.626 109.672 108.800 0.410 0.000 2.462 92 G HA2 -0.331 3.629 3.960 0.001 0.000 0.220 92 G HA3 -0.331 3.629 3.960 0.001 0.000 0.220 92 G C 1.576 176.602 174.900 0.209 0.000 1.121 92 G CA 0.450 45.890 45.100 0.566 0.000 0.758 92 G HN 0.402 nan 8.290 nan 0.000 0.559 93 F N 0.861 120.826 119.950 0.024 0.000 2.202 93 F HA -0.099 4.428 4.527 0.001 0.000 0.301 93 F C 1.961 177.514 175.800 -0.412 0.000 1.082 93 F CA 0.827 58.610 58.000 -0.361 0.000 1.313 93 F CB -0.150 38.780 39.000 -0.117 0.000 1.024 93 F HN 0.213 nan 8.300 nan 0.000 0.495 94 Y N -1.737 118.588 120.300 0.041 0.000 2.632 94 Y HA -0.106 4.445 4.550 0.001 0.000 0.301 94 Y C 1.801 177.528 175.900 -0.289 0.000 1.172 94 Y CA 0.700 58.790 58.100 -0.017 0.000 1.328 94 Y CB -1.229 37.444 38.460 0.354 0.000 1.016 94 Y HN 0.262 nan 8.280 nan 0.000 0.529 95 Y N 0.738 120.646 120.300 -0.652 0.000 2.457 95 Y HA -0.007 4.543 4.550 0.001 0.000 0.292 95 Y C 1.400 176.780 175.900 -0.867 0.000 1.125 95 Y CA -0.226 57.201 58.100 -1.123 0.000 1.254 95 Y CB 0.015 37.846 38.460 -1.049 0.000 1.012 95 Y HN 0.022 nan 8.280 nan 0.000 0.555 96 S N -0.361 114.991 115.700 -0.580 0.000 2.576 96 S HA 0.428 4.898 4.470 0.001 0.000 0.276 96 S C 0.967 175.361 174.600 -0.343 0.000 1.339 96 S CA -0.325 57.674 58.200 -0.335 0.000 1.039 96 S CB 1.385 64.433 63.200 -0.253 0.000 0.902 96 S HN 0.393 nan 8.310 nan 0.000 0.516 97 G N 1.348 110.033 108.800 -0.192 0.000 2.722 97 G HA2 0.556 4.516 3.960 0.001 0.000 0.201 97 G HA3 0.556 4.516 3.960 0.001 0.000 0.201 97 G C 0.386 175.250 174.900 -0.061 0.000 1.926 97 G CA -0.139 44.869 45.100 -0.153 0.000 0.872 97 G HN 1.173 nan 8.290 nan 0.000 0.581 98 A N -0.670 122.144 122.820 -0.009 0.000 2.272 98 A HA 0.507 4.827 4.320 0.001 0.000 0.275 98 A C 1.320 178.951 177.584 0.079 0.000 1.096 98 A CA 0.700 52.760 52.037 0.038 0.000 0.822 98 A CB 0.675 19.697 19.000 0.037 0.000 1.088 98 A HN 0.544 nan 8.150 nan 0.000 0.495 99 E N 0.597 120.869 120.200 0.121 0.000 2.149 99 E HA -0.292 4.058 4.350 0.001 0.000 0.215 99 E C 1.925 178.619 176.600 0.157 0.000 1.055 99 E CA 3.041 59.552 56.400 0.184 0.000 0.870 99 E CB -0.508 29.295 29.700 0.171 0.000 0.764 99 E HN 0.760 nan 8.360 nan 0.000 0.463 100 A N -0.097 122.786 122.820 0.106 0.000 1.902 100 A HA -0.206 4.114 4.320 0.001 0.000 0.217 100 A C 2.198 179.821 177.584 0.066 0.000 1.181 100 A CA 1.741 53.827 52.037 0.082 0.000 0.623 100 A CB -0.481 18.553 19.000 0.056 0.000 0.818 100 A HN 0.296 nan 8.150 nan 0.000 0.443 101 Q N -0.893 118.951 119.800 0.074 0.000 2.187 101 Q HA 0.057 4.398 4.340 0.001 0.000 0.199 101 Q C 2.422 178.481 176.000 0.099 0.000 0.957 101 Q CA 1.203 57.060 55.803 0.090 0.000 0.857 101 Q CB -0.479 28.354 28.738 0.158 0.000 0.929 101 Q HN 0.641 nan 8.270 nan 0.000 0.453 102 A N 1.146 124.008 122.820 0.070 0.000 1.858 102 A HA -0.117 4.204 4.320 0.001 0.000 0.216 102 A C 2.307 179.862 177.584 -0.049 0.000 1.190 102 A CA 1.984 54.050 52.037 0.049 0.000 0.617 102 A CB -0.728 18.350 19.000 0.130 0.000 0.827 102 A HN 0.352 nan 8.150 nan 0.000 0.443 103 A N -0.299 122.446 122.820 -0.124 0.000 1.933 103 A HA 0.159 4.479 4.320 0.001 0.000 0.218 103 A C 2.484 180.035 177.584 -0.055 0.000 1.175 103 A CA 2.138 54.052 52.037 -0.205 0.000 0.628 103 A CB -0.950 18.118 19.000 0.112 0.000 0.814 103 A HN 1.056 nan 8.150 nan 0.000 0.444 104 A N -1.553 121.264 122.820 -0.006 0.000 1.898 104 A HA -0.064 4.257 4.320 0.001 0.000 0.216 104 A C 2.124 179.678 177.584 -0.050 0.000 1.181 104 A CA 1.568 53.584 52.037 -0.035 0.000 0.620 104 A CB -0.817 18.142 19.000 -0.069 0.000 0.819 104 A HN 0.694 nan 8.150 nan 0.000 0.442 105 Y N 0.737 120.954 120.300 -0.139 0.000 2.097 105 Y HA -0.227 4.323 4.550 0.001 0.000 0.282 105 Y C 2.394 178.317 175.900 0.039 0.000 1.152 105 Y CA 2.208 60.239 58.100 -0.114 0.000 1.136 105 Y CB -0.448 38.023 38.460 0.019 0.000 0.975 105 Y HN 0.063 nan 8.280 nan 0.000 0.498 106 V N 1.160 121.218 119.914 0.240 0.000 2.332 106 V HA -0.353 3.767 4.120 0.001 0.000 0.248 106 V C 2.076 178.288 176.094 0.197 0.000 1.055 106 V CA 2.189 64.633 62.300 0.240 0.000 1.038 106 V CB -0.760 31.036 31.823 -0.045 0.000 0.651 106 V HN 0.492 nan 8.190 nan 0.000 0.450 107 N N 0.110 118.870 118.700 0.100 0.000 2.142 107 N HA -0.110 4.630 4.740 0.001 0.000 0.186 107 N C 1.780 177.322 175.510 0.054 0.000 1.023 107 N CA 1.345 54.470 53.050 0.125 0.000 0.852 107 N CB -0.544 37.977 38.487 0.057 0.000 0.998 107 N HN 0.361 nan 8.380 nan 0.000 0.424 108 V N 0.830 120.687 119.914 -0.096 0.000 2.358 108 V HA -0.137 3.983 4.120 0.001 0.000 0.246 108 V C 2.399 178.350 176.094 -0.238 0.000 1.047 108 V CA 1.076 63.273 62.300 -0.172 0.000 1.035 108 V CB -0.380 31.282 31.823 -0.269 0.000 0.658 108 V HN 0.055 nan 8.190 nan 0.000 0.452 109 V N -1.101 118.553 119.914 -0.433 0.000 2.323 109 V HA -0.185 3.935 4.120 0.001 0.000 0.244 109 V C 2.207 178.077 176.094 -0.372 0.000 1.041 109 V CA 1.899 63.802 62.300 -0.662 0.000 1.025 109 V CB -0.711 30.270 31.823 -1.404 0.000 0.656 109 V HN 0.414 nan 8.190 nan 0.000 0.451 110 F N 1.290 121.216 119.950 -0.039 0.000 2.161 110 F HA -0.167 4.360 4.527 0.001 0.000 0.300 110 F C 2.208 178.105 175.800 0.161 0.000 1.089 110 F CA 1.803 59.949 58.000 0.245 0.000 1.282 110 F CB -0.938 38.336 39.000 0.458 0.000 1.010 110 F HN 0.252 nan 8.300 nan 0.000 0.485 111 N N -0.433 118.452 118.700 0.307 0.000 2.120 111 N HA -0.154 4.586 4.740 0.001 0.000 0.188 111 N C 2.023 177.549 175.510 0.027 0.000 1.024 111 N CA 0.884 54.059 53.050 0.207 0.000 0.852 111 N CB -0.285 38.282 38.487 0.133 0.000 1.003 111 N HN 0.241 nan 8.380 nan 0.000 0.424 112 A N 0.780 123.564 122.820 -0.061 0.000 1.865 112 A HA -0.118 4.202 4.320 0.001 0.000 0.217 112 A C 2.386 179.857 177.584 -0.189 0.000 1.191 112 A CA 1.395 53.351 52.037 -0.135 0.000 0.623 112 A CB -0.797 18.090 19.000 -0.189 0.000 0.826 112 A HN 0.103 nan 8.150 nan 0.000 0.444 113 V N -3.159 116.620 119.914 -0.225 0.000 2.346 113 V HA -0.195 3.926 4.120 0.001 0.000 0.244 113 V C 2.072 177.816 176.094 -0.584 0.000 1.037 113 V CA 1.678 63.745 62.300 -0.388 0.000 1.029 113 V CB -0.783 30.821 31.823 -0.364 0.000 0.663 113 V HN 0.796 nan 8.190 nan 0.000 0.454 114 W N -0.392 120.720 121.300 -0.314 0.000 2.993 114 W HA 0.364 5.025 4.660 0.001 0.000 0.290 114 W C 2.243 178.317 176.519 -0.741 0.000 1.203 114 W CA 0.502 57.473 57.345 -0.623 0.000 1.582 114 W CB -0.111 28.805 29.460 -0.907 0.000 1.033 114 W HN 0.198 nan 8.180 nan 0.000 0.594 115 G N 0.407 109.019 108.800 -0.314 0.000 2.411 115 G HA2 -0.128 3.833 3.960 0.001 0.000 0.213 115 G HA3 -0.128 3.833 3.960 0.001 0.000 0.213 115 G C 1.235 176.108 174.900 -0.045 0.000 1.166 115 G CA 0.781 45.845 45.100 -0.060 0.000 0.802 115 G HN 0.256 nan 8.290 nan 0.000 0.533 116 E N -0.574 119.571 120.200 -0.093 0.000 2.473 116 E HA 0.269 4.620 4.350 0.001 0.000 0.204 116 E C 1.419 177.940 176.600 -0.132 0.000 0.994 116 E CA 0.213 56.560 56.400 -0.087 0.000 0.945 116 E CB 0.648 30.300 29.700 -0.080 0.000 0.990 116 E HN 0.372 nan 8.360 nan 0.000 0.493 117 G N 2.322 110.989 108.800 -0.221 0.000 2.160 117 G HA2 -0.277 3.683 3.960 0.001 0.000 0.244 117 G HA3 -0.277 3.683 3.960 0.001 0.000 0.244 117 G C 0.134 174.872 174.900 -0.270 0.000 1.022 117 G CA -0.062 44.870 45.100 -0.280 0.000 0.741 117 G HN 0.198 nan 8.290 nan 0.000 0.508 118 I N 1.315 121.728 120.570 -0.263 0.000 2.441 118 I HA 0.444 4.615 4.170 0.001 0.000 0.287 118 I C 1.324 177.284 176.117 -0.261 0.000 1.049 118 I CA -0.148 61.021 61.300 -0.218 0.000 1.381 118 I CB 1.274 39.167 38.000 -0.179 0.000 1.409 118 I HN 0.374 nan 8.210 nan 0.000 0.523 119 A N 9.784 132.477 122.820 -0.212 0.000 2.566 119 A HA 0.133 4.453 4.320 0.001 0.000 0.245 119 A C -1.307 176.168 177.584 -0.182 0.000 1.056 119 A CA -0.802 51.111 52.037 -0.205 0.000 0.757 119 A CB -0.372 18.544 19.000 -0.139 0.000 0.979 119 A HN 0.628 nan 8.150 nan 0.000 0.508 120 P HA -0.107 nan 4.420 nan 0.000 0.230 120 P C 0.220 177.472 177.300 -0.080 0.000 1.158 120 P CA 1.298 64.313 63.100 -0.140 0.000 0.769 120 P CB 0.087 31.733 31.700 -0.089 0.000 0.807 121 D N -1.166 119.196 120.400 -0.063 0.000 2.363 121 D HA 0.021 4.661 4.640 0.001 0.000 0.214 121 D C 0.678 176.950 176.300 -0.047 0.000 1.093 121 D CA -0.746 53.231 54.000 -0.038 0.000 0.837 121 D CB -0.942 39.848 40.800 -0.016 0.000 0.948 121 D HN 0.018 nan 8.370 nan 0.000 0.507 122 L N 1.469 122.653 121.223 -0.065 0.000 2.640 122 L HA -0.042 4.299 4.340 0.001 0.000 0.280 122 L C 1.327 178.172 176.870 -0.042 0.000 1.229 122 L CA 0.517 55.322 54.840 -0.058 0.000 0.919 122 L CB 0.379 42.393 42.059 -0.074 0.000 1.168 122 L HN -0.061 nan 8.230 nan 0.000 0.496 123 E N 2.041 122.220 120.200 -0.035 0.000 2.204 123 E HA -0.148 4.203 4.350 0.001 0.000 0.195 123 E C 1.558 178.146 176.600 -0.020 0.000 0.990 123 E CA 1.486 57.868 56.400 -0.029 0.000 0.821 123 E CB 0.112 29.796 29.700 -0.026 0.000 0.750 123 E HN 0.933 nan 8.360 nan 0.000 0.477 124 S N 0.240 115.929 115.700 -0.020 0.000 2.593 124 S HA 0.011 4.481 4.470 0.001 0.000 0.217 124 S C 1.797 176.396 174.600 -0.002 0.000 0.966 124 S CA -0.152 58.043 58.200 -0.008 0.000 0.914 124 S CB 0.062 63.254 63.200 -0.014 0.000 0.776 124 S HN 0.056 nan 8.310 nan 0.000 0.523 125 L N 2.667 123.883 121.223 -0.013 0.000 2.056 125 L HA 0.169 4.509 4.340 0.001 0.000 0.207 125 L C -1.150 175.754 176.870 0.057 0.000 1.078 125 L CA 1.510 56.341 54.840 -0.016 0.000 0.749 125 L CB -1.289 40.734 42.059 -0.059 0.000 0.901 125 L HN 0.113 nan 8.230 nan 0.000 0.433 126 P HA -0.183 nan 4.420 nan 0.000 0.216 126 P C 1.547 179.025 177.300 0.297 0.000 1.153 126 P CA 2.095 65.394 63.100 0.332 0.000 0.858 126 P CB -0.168 31.623 31.700 0.152 0.000 0.789 127 A N -0.874 122.039 122.820 0.154 0.000 1.898 127 A HA -0.155 4.166 4.320 0.001 0.000 0.216 127 A C 2.215 179.831 177.584 0.054 0.000 1.181 127 A CA 1.362 53.466 52.037 0.113 0.000 0.620 127 A CB -1.633 17.407 19.000 0.067 0.000 0.819 127 A HN 0.099 nan 8.150 nan 0.000 0.442 128 L N -0.575 120.659 121.223 0.018 0.000 2.012 128 L HA -0.183 4.157 4.340 0.001 0.000 0.210 128 L C 2.531 179.359 176.870 -0.070 0.000 1.073 128 L CA 1.237 56.059 54.840 -0.030 0.000 0.748 128 L CB -0.577 41.453 42.059 -0.048 0.000 0.891 128 L HN 0.249 nan 8.230 nan 0.000 0.431 129 V N -1.151 118.719 119.914 -0.074 0.000 2.358 129 V HA -0.255 3.866 4.120 0.001 0.000 0.246 129 V C 2.569 178.510 176.094 -0.255 0.000 1.047 129 V CA 1.887 64.077 62.300 -0.183 0.000 1.035 129 V CB -0.258 31.461 31.823 -0.174 0.000 0.658 129 V HN 0.366 nan 8.190 nan 0.000 0.452 130 S N -0.694 114.932 115.700 -0.123 0.000 2.359 130 S HA -0.274 4.196 4.470 0.001 0.000 0.224 130 S C 2.017 176.564 174.600 -0.089 0.000 1.035 130 S CA 1.868 60.022 58.200 -0.077 0.000 1.018 130 S CB -0.315 62.969 63.200 0.138 0.000 0.876 130 S HN 0.703 nan 8.310 nan 0.000 0.448 131 E N 0.832 121.000 120.200 -0.053 0.000 2.058 131 E HA -0.253 4.097 4.350 0.001 0.000 0.194 131 E C 2.067 178.603 176.600 -0.107 0.000 0.997 131 E CA 1.282 57.650 56.400 -0.052 0.000 0.801 131 E CB -0.075 29.604 29.700 -0.034 0.000 0.746 131 E HN 0.131 nan 8.360 nan 0.000 0.450 132 K N 0.669 120.976 120.400 -0.155 0.000 2.103 132 K HA -0.106 4.214 4.320 0.001 0.000 0.207 132 K C 1.837 178.289 176.600 -0.248 0.000 1.048 132 K CA 1.274 57.451 56.287 -0.184 0.000 0.930 132 K CB -0.216 32.166 32.500 -0.197 0.000 0.716 132 K HN 0.190 nan 8.250 nan 0.000 0.444 133 L N -1.175 119.809 121.223 -0.398 0.000 2.592 133 L HA 0.240 4.581 4.340 0.001 0.000 0.227 133 L C 0.925 177.567 176.870 -0.379 0.000 1.127 133 L CA 0.265 54.769 54.840 -0.561 0.000 0.884 133 L CB -0.052 41.256 42.059 -1.251 0.000 1.065 133 L HN 0.479 nan 8.230 nan 0.000 0.457 134 G N -0.890 107.798 108.800 -0.186 0.000 2.176 134 G HA2 -0.244 3.716 3.960 0.001 0.000 0.252 134 G HA3 -0.244 3.716 3.960 0.001 0.000 0.252 134 G C -0.219 174.782 174.900 0.167 0.000 1.024 134 G CA -0.320 44.772 45.100 -0.013 0.000 0.755 134 G HN 0.159 nan 8.290 nan 0.000 0.507 135 W N 0.174 121.454 121.300 -0.033 0.000 2.253 135 W HA 0.556 5.216 4.660 0.000 0.000 0.348 135 W C 0.422 176.950 176.519 0.016 0.000 1.229 135 W CA -1.702 55.639 57.345 -0.007 0.000 1.335 135 W CB 0.445 29.850 29.460 -0.091 0.000 1.165 135 W HN 0.106 nan 8.180 nan 0.000 0.631 136 D N 2.452 123.026 120.400 0.290 0.000 2.359 136 D HA 0.002 4.643 4.640 0.001 0.000 0.250 136 D C 1.488 177.905 176.300 0.195 0.000 1.264 136 D CA 0.053 54.165 54.000 0.187 0.000 0.911 136 D CB 0.587 41.473 40.800 0.143 0.000 1.056 136 D HN 0.379 nan 8.370 nan 0.000 0.499 137 R N 2.786 123.394 120.500 0.179 0.000 2.096 137 R HA -0.194 4.147 4.340 0.001 0.000 0.240 137 R C 1.838 178.256 176.300 0.197 0.000 1.139 137 R CA 1.867 58.087 56.100 0.200 0.000 0.952 137 R CB -0.222 30.163 30.300 0.142 0.000 0.854 137 R HN 0.360 nan 8.270 nan 0.000 0.436 138 S N -0.443 115.355 115.700 0.163 0.000 2.368 138 S HA -0.075 4.395 4.470 0.001 0.000 0.224 138 S C 1.986 176.735 174.600 0.248 0.000 1.029 138 S CA 1.085 59.410 58.200 0.208 0.000 0.988 138 S CB -0.217 63.059 63.200 0.126 0.000 0.838 138 S HN 0.552 nan 8.310 nan 0.000 0.462 139 A N 0.805 123.717 122.820 0.153 0.000 1.908 139 A HA -0.047 4.273 4.320 0.001 0.000 0.218 139 A C 1.973 179.685 177.584 0.213 0.000 1.181 139 A CA 1.750 53.892 52.037 0.176 0.000 0.627 139 A CB -1.107 18.010 19.000 0.195 0.000 0.818 139 A HN 0.659 nan 8.150 nan 0.000 0.445 140 F N 1.035 120.886 119.950 -0.166 0.000 2.102 140 F HA -0.120 4.407 4.527 0.001 0.000 0.298 140 F C 2.179 177.936 175.800 -0.072 0.000 1.105 140 F CA 2.038 59.733 58.000 -0.508 0.000 1.239 140 F CB -0.539 38.148 39.000 -0.522 0.000 0.991 140 F HN 0.391 nan 8.300 nan 0.000 0.474 141 E N -1.105 119.042 120.200 -0.088 0.000 2.110 141 E HA -0.232 4.118 4.350 0.001 0.000 0.193 141 E C 2.207 178.724 176.600 -0.139 0.000 0.988 141 E CA 1.349 57.638 56.400 -0.185 0.000 0.804 141 E CB -0.447 29.215 29.700 -0.063 0.000 0.745 141 E HN 0.587 nan 8.360 nan 0.000 0.458 142 H N -0.512 118.535 119.070 -0.038 0.000 2.353 142 H HA -0.131 4.426 4.556 0.001 0.000 0.300 142 H C 2.091 177.427 175.328 0.013 0.000 1.090 142 H CA 1.307 57.354 56.048 -0.002 0.000 1.327 142 H CB -0.221 29.568 29.762 0.044 0.000 1.383 142 H HN 0.183 nan 8.280 nan 0.000 0.508 143 F N 1.768 121.745 119.950 0.045 0.000 2.126 143 F HA -0.202 4.325 4.527 0.001 0.000 0.299 143 F C 2.296 178.052 175.800 -0.074 0.000 1.096 143 F CA 1.002 59.023 58.000 0.036 0.000 1.255 143 F CB -0.542 38.562 39.000 0.175 0.000 0.997 143 F HN -0.029 nan 8.300 nan 0.000 0.479 144 L N -0.634 120.477 121.223 -0.186 0.000 2.131 144 L HA -0.202 4.139 4.340 0.001 0.000 0.210 144 L C 2.097 178.807 176.870 -0.266 0.000 1.092 144 L CA 1.425 56.092 54.840 -0.287 0.000 0.759 144 L CB -0.640 41.209 42.059 -0.350 0.000 0.903 144 L HN 0.096 nan 8.230 nan 0.000 0.435 145 S N -1.079 114.486 115.700 -0.225 0.000 2.548 145 S HA 0.028 4.499 4.470 0.001 0.000 0.215 145 S C 0.906 175.405 174.600 -0.168 0.000 0.976 145 S CA -0.041 58.053 58.200 -0.175 0.000 0.908 145 S CB 0.039 63.143 63.200 -0.159 0.000 0.781 145 S HN 0.495 nan 8.310 nan 0.000 0.519 146 S N 1.926 117.493 115.700 -0.221 0.000 2.576 146 S HA 0.217 4.687 4.470 0.001 0.000 0.276 146 S C 0.706 175.200 174.600 -0.178 0.000 1.339 146 S CA -0.552 57.540 58.200 -0.180 0.000 1.039 146 S CB 0.348 63.436 63.200 -0.186 0.000 0.902 146 S HN 0.358 nan 8.310 nan 0.000 0.516 147 N N 1.887 120.523 118.700 -0.106 0.000 2.166 147 N HA -0.114 4.627 4.740 0.001 0.000 0.186 147 N C 2.024 177.478 175.510 -0.093 0.000 1.019 147 N CA 1.210 54.211 53.050 -0.082 0.000 0.856 147 N CB -0.431 38.027 38.487 -0.049 0.000 0.993 147 N HN 0.801 nan 8.380 nan 0.000 0.426 148 A N 1.207 123.968 122.820 -0.099 0.000 1.902 148 A HA -0.050 4.270 4.320 0.001 0.000 0.217 148 A C 2.348 179.860 177.584 -0.120 0.000 1.181 148 A CA 1.706 53.699 52.037 -0.073 0.000 0.623 148 A CB -0.905 18.084 19.000 -0.019 0.000 0.818 148 A HN 0.350 nan 8.150 nan 0.000 0.443 149 A N -1.192 121.432 122.820 -0.327 0.000 1.877 149 A HA -0.109 4.212 4.320 0.001 0.000 0.216 149 A C 2.320 179.823 177.584 -0.134 0.000 1.186 149 A CA 2.349 54.114 52.037 -0.453 0.000 0.620 149 A CB -1.249 17.082 19.000 -1.114 0.000 0.822 149 A HN 0.417 nan 8.150 nan 0.000 0.443 150 T N -0.323 114.170 114.554 -0.102 0.000 2.821 150 T HA -0.090 4.261 4.350 0.001 0.000 0.267 150 T C 1.754 176.480 174.700 0.044 0.000 1.046 150 T CA 1.470 63.592 62.100 0.036 0.000 1.139 150 T CB -0.216 68.663 68.868 0.020 0.000 0.871 150 T HN 0.631 nan 8.240 nan 0.000 0.454 151 E N 0.820 121.008 120.200 -0.020 0.000 2.085 151 E HA -0.150 4.201 4.350 0.001 0.000 0.194 151 E C 2.529 179.097 176.600 -0.053 0.000 0.994 151 E CA 1.024 57.405 56.400 -0.032 0.000 0.801 151 E CB -0.072 29.605 29.700 -0.038 0.000 0.743 151 E HN 0.349 nan 8.360 nan 0.000 0.453 152 R N -0.373 120.081 120.500 -0.076 0.000 2.075 152 R HA -0.160 4.180 4.340 0.001 0.000 0.232 152 R C 2.315 178.403 176.300 -0.354 0.000 1.126 152 R CA 1.336 57.318 56.100 -0.197 0.000 0.963 152 R CB -0.399 29.797 30.300 -0.172 0.000 0.858 152 R HN 0.223 nan 8.270 nan 0.000 0.435 153 Y N 2.153 122.220 120.300 -0.387 0.000 2.145 153 Y HA -0.249 4.301 4.550 0.001 0.000 0.286 153 Y C 1.553 177.392 175.900 -0.101 0.000 1.145 153 Y CA 1.606 59.569 58.100 -0.227 0.000 1.148 153 Y CB -0.433 38.047 38.460 0.034 0.000 0.981 153 Y HN 0.031 nan 8.280 nan 0.000 0.507 154 D N 0.107 120.457 120.400 -0.084 0.000 2.123 154 D HA -0.175 4.465 4.640 0.001 0.000 0.196 154 D C 2.079 178.324 176.300 -0.092 0.000 0.992 154 D CA 1.755 55.665 54.000 -0.150 0.000 0.833 154 D CB -0.277 40.476 40.800 -0.077 0.000 0.954 154 D HN 0.561 nan 8.370 nan 0.000 0.455 155 E N 0.126 120.281 120.200 -0.076 0.000 2.085 155 E HA -0.182 4.169 4.350 0.001 0.000 0.194 155 E C 2.124 178.729 176.600 0.009 0.000 0.994 155 E CA 0.803 57.184 56.400 -0.031 0.000 0.801 155 E CB 0.053 29.723 29.700 -0.050 0.000 0.743 155 E HN 0.223 nan 8.360 nan 0.000 0.453 156 Q N -0.143 119.634 119.800 -0.038 0.000 2.123 156 Q HA -0.054 4.287 4.340 0.001 0.000 0.199 156 Q C 2.262 178.291 176.000 0.048 0.000 0.966 156 Q CA 1.173 57.003 55.803 0.046 0.000 0.845 156 Q CB -0.365 28.439 28.738 0.111 0.000 0.907 156 Q HN 0.253 nan 8.270 nan 0.000 0.439 157 T N 0.579 115.104 114.554 -0.049 0.000 2.777 157 T HA -0.152 4.198 4.350 0.001 0.000 0.266 157 T C 1.637 176.310 174.700 -0.044 0.000 1.040 157 T CA 1.209 63.257 62.100 -0.086 0.000 1.141 157 T CB -0.291 68.434 68.868 -0.238 0.000 0.868 157 T HN 0.409 nan 8.240 nan 0.000 0.444 158 H N 1.087 120.105 119.070 -0.088 0.000 2.353 158 H HA -0.021 4.535 4.556 0.001 0.000 0.300 158 H C 2.394 177.694 175.328 -0.047 0.000 1.090 158 H CA 1.609 57.617 56.048 -0.066 0.000 1.327 158 H CB -0.185 29.541 29.762 -0.061 0.000 1.383 158 H HN 0.359 nan 8.280 nan 0.000 0.508 159 A N 1.032 123.853 122.820 0.001 0.000 1.933 159 A HA -0.087 4.233 4.320 0.001 0.000 0.218 159 A C 2.704 180.229 177.584 -0.098 0.000 1.175 159 A CA 1.647 53.670 52.037 -0.024 0.000 0.628 159 A CB -0.941 18.096 19.000 0.063 0.000 0.814 159 A HN 0.567 nan 8.150 nan 0.000 0.444 160 A N 0.016 122.793 122.820 -0.072 0.000 1.902 160 A HA -0.088 4.232 4.320 0.001 0.000 0.217 160 A C 2.118 179.561 177.584 -0.236 0.000 1.181 160 A CA 1.527 53.435 52.037 -0.214 0.000 0.623 160 A CB -0.599 18.305 19.000 -0.161 0.000 0.818 160 A HN 0.496 nan 8.150 nan 0.000 0.443 161 I N -0.357 120.082 120.570 -0.219 0.000 2.226 161 I HA -0.268 3.902 4.170 0.001 0.000 0.245 161 I C 2.423 178.405 176.117 -0.224 0.000 1.100 161 I CA 1.599 62.772 61.300 -0.212 0.000 1.374 161 I CB -0.489 37.372 38.000 -0.232 0.000 1.057 161 I HN 0.431 nan 8.210 nan 0.000 0.413 162 E N 0.380 120.401 120.200 -0.299 0.000 2.209 162 E HA -0.243 4.107 4.350 0.001 0.000 0.196 162 E C 2.041 178.556 176.600 -0.142 0.000 0.993 162 E CA 0.850 57.120 56.400 -0.216 0.000 0.819 162 E CB -0.126 29.454 29.700 -0.200 0.000 0.745 162 E HN 0.362 nan 8.360 nan 0.000 0.477 163 R N 0.380 120.785 120.500 -0.159 0.000 2.310 163 R HA 0.012 4.353 4.340 0.001 0.000 0.202 163 R C -0.071 176.229 176.300 -0.000 0.000 0.933 163 R CA 0.204 56.225 56.100 -0.132 0.000 1.054 163 R CB 0.208 30.322 30.300 -0.311 0.000 0.985 163 R HN -0.039 nan 8.270 nan 0.000 0.489 164 K N -0.837 119.539 120.400 -0.041 0.000 3.379 164 K HA -0.121 4.200 4.320 0.001 0.000 0.300 164 K C -0.693 175.905 176.600 -0.003 0.000 1.302 164 K CA 0.513 56.798 56.287 -0.002 0.000 0.877 164 K CB -2.110 30.407 32.500 0.028 0.000 1.343 164 K HN 0.031 nan 8.250 nan 0.000 0.488 165 V N 2.372 122.229 119.914 -0.094 0.000 2.521 165 V HA 0.068 4.189 4.120 0.001 0.000 0.286 165 V C 1.208 177.180 176.094 -0.204 0.000 1.034 165 V CA 0.521 62.674 62.300 -0.245 0.000 1.045 165 V CB -0.032 31.583 31.823 -0.347 0.000 0.974 165 V HN 0.337 nan 8.190 nan 0.000 0.480 166 F N 2.054 121.855 119.950 -0.248 0.000 2.728 166 F HA 0.792 5.320 4.527 0.001 0.000 0.314 166 F C 0.709 176.343 175.800 -0.276 0.000 1.094 166 F CA -0.009 57.831 58.000 -0.267 0.000 1.217 166 F CB 0.105 38.903 39.000 -0.338 0.000 1.056 166 F HN 0.532 nan 8.300 nan 0.000 0.577 167 G N 0.364 108.722 108.800 -0.737 0.000 2.606 167 G HA2 0.577 4.537 3.960 0.001 0.000 0.300 167 G HA3 0.577 4.537 3.960 0.001 0.000 0.300 167 G C -1.842 173.030 174.900 -0.048 0.000 1.360 167 G CA -0.240 44.673 45.100 -0.311 0.000 0.783 167 G HN 0.599 nan 8.290 nan 0.000 0.484 168 V N -2.682 117.415 119.914 0.306 0.000 3.007 168 V HA 0.910 5.031 4.120 0.001 0.000 0.311 168 V C -2.774 173.522 176.094 0.336 0.000 1.120 168 V CA -2.406 60.085 62.300 0.319 0.000 0.980 168 V CB 2.235 34.201 31.823 0.239 0.000 1.033 168 V HN 0.727 nan 8.190 nan 0.000 0.429 169 P HA 0.473 nan 4.420 nan 0.000 0.279 169 P C -0.417 177.093 177.300 0.350 0.000 1.239 169 P CA 0.296 63.609 63.100 0.354 0.000 0.789 169 P CB 1.397 33.346 31.700 0.416 0.000 0.933 173 L N 2.736 124.234 121.223 0.458 0.000 2.441 173 L HA 0.846 5.187 4.340 0.001 0.000 0.270 173 L C 0.212 177.224 176.870 0.236 0.000 0.973 173 L CA 0.776 55.827 54.840 0.352 0.000 0.842 173 L CB 1.292 43.605 42.059 0.423 0.000 1.239 173 L HN 1.091 nan 8.230 nan 0.000 0.406 174 G N 3.917 112.822 108.800 0.175 0.000 2.622 174 G HA2 -0.328 3.633 3.960 0.001 0.000 0.307 174 G HA3 -0.328 3.633 3.960 0.001 0.000 0.307 174 G C 0.457 175.427 174.900 0.116 0.000 1.226 174 G CA 0.563 45.733 45.100 0.116 0.000 0.997 174 G HN 0.649 nan 8.290 nan 0.000 0.551 175 D N 2.052 122.492 120.400 0.067 0.000 2.349 175 D HA 0.177 4.818 4.640 0.001 0.000 0.214 175 D C 1.162 177.454 176.300 -0.013 0.000 1.063 175 D CA 0.522 54.555 54.000 0.055 0.000 0.847 175 D CB 0.461 41.271 40.800 0.017 0.000 0.933 175 D HN 0.590 nan 8.370 nan 0.000 0.513 179 W N 3.234 124.559 121.300 0.041 0.000 2.471 179 W HA 0.650 5.310 4.660 0.000 0.000 0.318 179 W C 0.012 176.524 176.519 -0.012 0.000 1.034 179 W CA -0.411 56.900 57.345 -0.057 0.000 1.224 179 W CB 1.277 30.668 29.460 -0.115 0.000 1.335 179 W HN 0.757 nan 8.180 nan 0.000 0.452 180 G N 4.223 112.794 108.800 -0.382 0.000 2.627 180 G HA2 -0.220 3.741 3.960 0.001 0.000 0.680 180 G HA3 -0.220 3.741 3.960 0.001 0.000 0.680 180 G C 0.000 174.698 174.900 -0.338 0.000 1.341 180 G CA -0.354 44.373 45.100 -0.623 0.000 0.835 180 G HN 0.911 nan 8.290 nan 0.000 0.643 181 N N 0.469 118.950 118.700 -0.364 0.000 2.205 181 N HA -0.149 4.591 4.740 0.001 0.000 0.186 181 N C 1.725 176.994 175.510 -0.403 0.000 1.015 181 N CA 2.361 55.202 53.050 -0.348 0.000 0.862 181 N CB 0.045 38.277 38.487 -0.426 0.000 0.986 181 N HN 0.682 nan 8.380 nan 0.000 0.429 182 D N -1.302 118.816 120.400 -0.470 0.000 2.352 182 D HA -0.047 4.593 4.640 0.001 0.000 0.232 182 D C 0.701 177.045 176.300 0.074 0.000 1.055 182 D CA 0.328 54.194 54.000 -0.224 0.000 0.891 182 D CB -0.051 40.659 40.800 -0.151 0.000 0.897 182 D HN 0.204 nan 8.370 nan 0.000 0.529 183 R N -0.264 120.199 120.500 -0.062 0.000 2.476 183 R HA 0.309 4.649 4.340 0.001 0.000 0.276 183 R C 1.775 177.847 176.300 -0.379 0.000 0.941 183 R CA -0.181 55.825 56.100 -0.157 0.000 1.088 183 R CB -0.099 30.178 30.300 -0.037 0.000 1.216 183 R HN 0.258 nan 8.270 nan 0.000 0.533 184 L N 1.108 122.207 121.223 -0.207 0.000 2.275 184 L HA -0.051 4.289 4.340 0.001 0.000 0.215 184 L C 1.190 177.908 176.870 -0.254 0.000 1.119 184 L CA 0.791 55.470 54.840 -0.269 0.000 0.790 184 L CB -0.490 41.471 42.059 -0.163 0.000 0.919 184 L HN 0.052 nan 8.230 nan 0.000 0.443 188 E N -0.041 119.918 120.200 -0.401 0.000 2.077 188 E HA -0.125 4.225 4.350 0.001 0.000 0.193 188 E C 1.745 178.246 176.600 -0.164 0.000 0.989 188 E CA 1.645 57.920 56.400 -0.208 0.000 0.800 188 E CB -0.044 29.586 29.700 -0.117 0.000 0.746 188 E HN 0.502 nan 8.360 nan 0.000 0.452 189 S N 0.903 116.503 115.700 -0.167 0.000 2.370 189 S HA -0.120 4.350 4.470 0.001 0.000 0.226 189 S C 1.124 175.680 174.600 -0.074 0.000 1.033 189 S CA 0.716 58.862 58.200 -0.089 0.000 1.011 189 S CB -0.243 62.920 63.200 -0.062 0.000 0.852 189 S HN 0.382 nan 8.310 nan 0.000 0.457 193 R N 0.322 120.811 120.500 -0.018 0.000 2.083 193 R HA 0.092 4.432 4.340 0.001 0.000 0.237 193 R C 2.476 178.778 176.300 0.004 0.000 1.137 193 R CA 1.447 57.547 56.100 -0.000 0.000 0.951 193 R CB -0.432 29.878 30.300 0.017 0.000 0.851 193 R HN 0.340 nan 8.270 nan 0.000 0.434 194 L N -0.285 120.943 121.223 0.008 0.000 2.056 194 L HA -0.206 4.135 4.340 0.001 0.000 0.207 194 L C 2.844 179.715 176.870 0.002 0.000 1.078 194 L CA 0.776 55.624 54.840 0.013 0.000 0.749 194 L CB -0.490 41.584 42.059 0.025 0.000 0.901 194 L HN 0.389 nan 8.230 nan 0.000 0.433 195 C N 0.612 119.904 119.300 -0.013 0.000 2.413 195 C HA -0.181 4.279 4.460 0.001 0.000 0.276 195 C C 3.036 178.016 174.990 -0.018 0.000 1.248 195 C CA 1.015 60.020 59.018 -0.022 0.000 1.742 195 C CB -0.747 26.965 27.740 -0.047 0.000 2.017 195 C HN 0.412 nan 8.230 nan 0.000 0.481 196 R N -0.202 120.287 120.500 -0.018 0.000 2.081 196 R HA -0.128 4.212 4.340 0.001 0.000 0.235 196 R C 2.491 178.789 176.300 -0.004 0.000 1.131 196 R CA 1.672 57.765 56.100 -0.012 0.000 0.960 196 R CB -0.439 29.854 30.300 -0.012 0.000 0.856 196 R HN 0.690 nan 8.270 nan 0.000 0.436 197 Q N 0.103 119.904 119.800 0.001 0.000 2.119 197 Q HA -0.081 4.260 4.340 0.001 0.000 0.201 197 Q C 1.586 177.589 176.000 0.005 0.000 0.972 197 Q CA 0.978 56.785 55.803 0.005 0.000 0.847 197 Q CB -0.007 28.737 28.738 0.010 0.000 0.903 197 Q HN 0.309 nan 8.270 nan 0.000 0.433 198 N N 0.369 119.072 118.700 0.005 0.000 2.396 198 N HA -0.057 4.683 4.740 0.001 0.000 0.180 198 N C 1.090 176.602 175.510 0.003 0.000 1.028 198 N CA 0.977 54.030 53.050 0.006 0.000 0.893 198 N CB 0.020 38.512 38.487 0.008 0.000 0.967 198 N HN 0.179 nan 8.380 nan 0.000 0.440 199 A N 0.134 122.954 122.820 -0.000 0.000 2.251 199 A HA 0.082 4.403 4.320 0.001 0.000 0.209 199 A C -0.061 177.523 177.584 -0.000 0.000 1.187 199 A CA 0.065 52.101 52.037 -0.002 0.000 0.823 199 A CB 0.178 19.174 19.000 -0.007 0.000 0.846 199 A HN 0.074 nan 8.150 nan 0.000 0.486 200 D N -1.934 118.467 120.400 0.001 0.000 2.907 200 D HA -0.155 4.486 4.640 0.001 0.000 0.226 200 D C 0.609 176.910 176.300 0.001 0.000 1.141 200 D CA 0.876 54.877 54.000 0.002 0.000 0.779 200 D CB -1.627 39.175 40.800 0.003 0.000 1.095 200 D HN 0.514 nan 8.370 nan 0.000 0.430 201 L N -1.344 119.878 121.223 -0.001 0.000 2.416 201 L HA 0.108 4.448 4.340 0.001 0.000 0.216 201 L C 0.685 177.555 176.870 -0.000 0.000 1.098 201 L CA 0.757 55.595 54.840 -0.002 0.000 0.840 201 L CB 0.240 42.295 42.059 -0.006 0.000 0.981 201 L HN -0.102 nan 8.230 nan 0.000 0.462 202 S N -1.046 114.654 115.700 0.001 0.000 2.548 202 S HA 0.425 4.896 4.470 0.001 0.000 0.286 202 S C -0.026 174.578 174.600 0.005 0.000 1.098 202 S CA -0.805 57.398 58.200 0.004 0.000 0.930 202 S CB 2.117 65.320 63.200 0.004 0.000 1.070 202 S HN 0.212 nan 8.310 nan 0.000 0.480 203 S N 0.000 115.704 115.700 0.006 0.000 2.498 203 S HA 0.000 4.470 4.470 0.001 0.000 0.327 203 S CA 0.000 58.205 58.200 0.008 0.000 1.107 203 S CB 0.000 63.205 63.200 0.008 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517