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 3mis_1_A DATA FIRST_RESID 6 DATA SEQUENCE TLQPTEAAYI AGFLDGDGSI YAKLEPRPDY KDIKYQVRLA ISFIQRKDKF DATA SEQUENCE PYLQDIYDQL GKRGNLRKDR GDGIADYTIY GSTHLSIILP DLVPYLRIKK DATA SEQUENCE KQANRILHII NLYPQAQKNP SKFLDLVKIV DDVQNLNKRA DELKSTNYDR DATA SEQUENCE LLEEFLKAGK I 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.701 174.700 0.002 0.000 1.109 6 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 6 T CB 0.000 68.870 68.868 0.003 0.000 0.612 7 L N 3.241 124.473 121.223 0.014 0.000 2.485 7 L HA 0.364 4.706 4.340 0.002 0.000 0.279 7 L C 0.350 177.247 176.870 0.044 0.000 1.124 7 L CA 0.138 54.995 54.840 0.029 0.000 0.888 7 L CB 0.365 42.455 42.059 0.050 0.000 1.217 7 L HN 0.437 nan 8.230 nan 0.000 0.464 8 Q N 6.067 125.884 119.800 0.029 0.000 2.417 8 Q HA 0.183 4.525 4.340 0.002 0.000 0.241 8 Q C -1.643 174.391 176.000 0.057 0.000 1.008 8 Q CA -1.742 54.080 55.803 0.033 0.000 0.901 8 Q CB 0.155 28.895 28.738 0.004 0.000 1.259 8 Q HN 0.397 nan 8.270 nan 0.000 0.489 9 P HA -0.177 nan 4.420 nan 0.000 0.210 9 P C 1.309 178.538 177.300 -0.118 0.000 1.189 9 P CA 2.367 65.518 63.100 0.085 0.000 0.920 9 P CB -0.166 31.584 31.700 0.084 0.000 0.782 10 T N -2.643 111.836 114.554 -0.126 0.000 2.897 10 T HA -0.165 4.187 4.350 0.002 0.000 0.271 10 T C 1.591 176.251 174.700 -0.067 0.000 1.084 10 T CA 1.261 63.269 62.100 -0.153 0.000 1.123 10 T CB -0.979 67.838 68.868 -0.085 0.000 0.865 10 T HN 0.235 nan 8.240 nan 0.000 0.496 11 E N 1.572 121.756 120.200 -0.026 0.000 2.047 11 E HA 0.042 4.394 4.350 0.002 0.000 0.191 11 E C 2.675 179.330 176.600 0.093 0.000 0.987 11 E CA 1.023 57.434 56.400 0.018 0.000 0.799 11 E CB -0.360 29.340 29.700 -0.001 0.000 0.752 11 E HN 0.685 nan 8.360 nan 0.000 0.449 12 A N 1.440 124.324 122.820 0.106 0.000 1.930 12 A HA -0.044 4.277 4.320 0.002 0.000 0.217 12 A C 2.367 180.076 177.584 0.209 0.000 1.175 12 A CA 1.475 53.644 52.037 0.221 0.000 0.627 12 A CB -0.517 18.697 19.000 0.357 0.000 0.815 12 A HN 0.278 nan 8.150 nan 0.000 0.443 13 A N -1.312 121.417 122.820 -0.151 0.000 1.933 13 A HA -0.101 4.220 4.320 0.002 0.000 0.218 13 A C 2.115 179.703 177.584 0.006 0.000 1.175 13 A CA 1.612 53.475 52.037 -0.289 0.000 0.628 13 A CB -0.804 17.770 19.000 -0.710 0.000 0.814 13 A HN 0.747 nan 8.150 nan 0.000 0.444 14 Y N 0.591 120.862 120.300 -0.049 0.000 2.145 14 Y HA -0.207 4.345 4.550 0.002 0.000 0.286 14 Y C 1.963 177.935 175.900 0.120 0.000 1.145 14 Y CA 1.990 60.101 58.100 0.018 0.000 1.148 14 Y CB -0.309 38.140 38.460 -0.020 0.000 0.981 14 Y HN 0.259 nan 8.280 nan 0.000 0.507 15 I N 0.439 121.194 120.570 0.309 0.000 2.226 15 I HA -0.330 3.841 4.170 0.002 0.000 0.245 15 I C 2.718 179.010 176.117 0.293 0.000 1.100 15 I CA 1.259 62.758 61.300 0.332 0.000 1.374 15 I CB -0.833 37.364 38.000 0.328 0.000 1.057 15 I HN 0.360 nan 8.210 nan 0.000 0.413 16 A N 0.999 123.953 122.820 0.222 0.000 1.908 16 A HA -0.157 4.164 4.320 0.002 0.000 0.218 16 A C 2.463 180.109 177.584 0.103 0.000 1.181 16 A CA 2.055 54.201 52.037 0.182 0.000 0.627 16 A CB -1.506 17.627 19.000 0.222 0.000 0.818 16 A HN 0.467 nan 8.150 nan 0.000 0.445 17 G N -1.556 107.265 108.800 0.034 0.000 2.418 17 G HA2 -0.197 3.765 3.960 0.002 0.000 0.217 17 G HA3 -0.197 3.765 3.960 0.002 0.000 0.217 17 G C 1.464 176.352 174.900 -0.021 0.000 1.158 17 G CA 1.147 46.230 45.100 -0.029 0.000 0.771 17 G HN 0.464 nan 8.290 nan 0.000 0.545 18 F N 0.864 120.676 119.950 -0.229 0.000 2.146 18 F HA 0.071 4.599 4.527 0.002 0.000 0.298 18 F C 2.298 178.148 175.800 0.082 0.000 1.096 18 F CA 1.014 58.942 58.000 -0.120 0.000 1.275 18 F CB -0.331 38.555 39.000 -0.190 0.000 1.008 18 F HN 0.103 nan 8.300 nan 0.000 0.480 19 L N 0.709 122.055 121.223 0.204 0.000 2.042 19 L HA -0.237 4.105 4.340 0.002 0.000 0.210 19 L C 1.824 178.589 176.870 -0.176 0.000 1.076 19 L CA 2.109 56.895 54.840 -0.090 0.000 0.749 19 L CB -1.218 40.802 42.059 -0.065 0.000 0.893 19 L HN 0.029 nan 8.230 nan 0.000 0.432 20 D N -0.623 119.726 120.400 -0.086 0.000 2.309 20 D HA -0.084 4.557 4.640 0.002 0.000 0.212 20 D C 1.839 178.066 176.300 -0.121 0.000 0.968 20 D CA 1.176 55.124 54.000 -0.087 0.000 0.882 20 D CB -0.055 40.721 40.800 -0.040 0.000 0.918 20 D HN 0.591 nan 8.370 nan 0.000 0.503 21 G N -0.377 108.315 108.800 -0.180 0.000 2.760 21 G HA2 -0.082 3.880 3.960 0.002 0.000 0.214 21 G HA3 -0.082 3.880 3.960 0.002 0.000 0.214 21 G C 1.054 175.796 174.900 -0.264 0.000 1.212 21 G CA -0.080 44.905 45.100 -0.192 0.000 0.858 21 G HN 0.021 nan 8.290 nan 0.000 0.611 22 D N 0.755 120.870 120.400 -0.476 0.000 2.328 22 D HA 0.257 4.899 4.640 0.002 0.000 0.221 22 D C 1.133 177.238 176.300 -0.325 0.000 1.072 22 D CA 0.190 53.935 54.000 -0.424 0.000 0.850 22 D CB 0.813 41.245 40.800 -0.614 0.000 0.922 22 D HN 0.279 nan 8.370 nan 0.000 0.516 23 G N -0.931 107.660 108.800 -0.347 0.000 3.075 23 G HA2 0.555 4.517 3.960 0.002 0.000 0.253 23 G HA3 0.555 4.517 3.960 0.002 0.000 0.253 23 G C -0.958 173.782 174.900 -0.268 0.000 1.353 23 G CA -0.440 44.427 45.100 -0.389 0.000 1.051 23 G HN -0.005 nan 8.290 nan 0.000 0.553 24 S N -1.238 114.300 115.700 -0.269 0.000 2.563 24 S HA 0.471 4.942 4.470 0.002 0.000 0.279 24 S C -1.444 173.137 174.600 -0.031 0.000 1.155 24 S CA -0.584 57.560 58.200 -0.094 0.000 0.928 24 S CB 0.745 63.930 63.200 -0.026 0.000 1.107 24 S HN 0.479 nan 8.310 nan 0.000 0.462 25 I N 6.169 126.740 120.570 0.002 0.000 2.382 25 I HA 0.487 4.659 4.170 0.002 0.000 0.285 25 I C -0.830 175.327 176.117 0.066 0.000 1.007 25 I CA -0.695 60.584 61.300 -0.035 0.000 1.142 25 I CB 0.946 38.900 38.000 -0.077 0.000 1.289 25 I HN 0.724 nan 8.210 nan 0.000 0.453 26 Y N 4.599 124.856 120.300 -0.073 0.000 2.638 26 Y HA 0.947 5.500 4.550 0.004 0.000 0.339 26 Y C -0.934 174.957 175.900 -0.015 0.000 1.084 26 Y CA -1.320 56.755 58.100 -0.043 0.000 1.068 26 Y CB 1.572 40.007 38.460 -0.041 0.000 1.294 26 Y HN 0.459 nan 8.280 nan 0.000 0.480 27 A N 1.888 124.780 122.820 0.120 0.000 2.449 27 A HA 0.837 5.158 4.320 0.002 0.000 0.302 27 A C -1.522 176.155 177.584 0.154 0.000 1.048 27 A CA -1.002 51.071 52.037 0.059 0.000 0.708 27 A CB 1.755 20.770 19.000 0.025 0.000 1.274 27 A HN 0.913 nan 8.150 nan 0.000 0.410 28 K N 0.853 121.343 120.400 0.150 0.000 2.527 28 K HA 0.684 5.006 4.320 0.002 0.000 0.260 28 K C -1.775 174.905 176.600 0.133 0.000 0.937 28 K CA -0.814 55.564 56.287 0.152 0.000 0.826 28 K CB 1.845 34.466 32.500 0.202 0.000 1.359 28 K HN 0.523 nan 8.250 nan 0.000 0.434 29 L N 2.022 123.315 121.223 0.116 0.000 2.268 29 L HA 0.311 4.652 4.340 0.002 0.000 0.289 29 L C -0.544 176.444 176.870 0.197 0.000 1.064 29 L CA 0.274 55.200 54.840 0.144 0.000 0.824 29 L CB 0.682 42.784 42.059 0.071 0.000 1.202 29 L HN 0.838 nan 8.230 nan 0.000 0.433 30 E N 6.622 126.943 120.200 0.202 0.000 2.216 30 E HA 0.505 4.857 4.350 0.002 0.000 0.279 30 E C -2.506 174.144 176.600 0.084 0.000 0.997 30 E CA -2.358 54.124 56.400 0.136 0.000 0.817 30 E CB 1.301 31.046 29.700 0.075 0.000 1.096 30 E HN 0.388 nan 8.360 nan 0.000 0.393 31 P HA 0.229 nan 4.420 nan 0.000 0.279 31 P C -1.174 175.886 177.300 -0.400 0.000 1.239 31 P CA -0.448 62.413 63.100 -0.399 0.000 0.789 31 P CB 0.724 32.248 31.700 -0.293 0.000 0.933 32 R N 3.864 124.020 120.500 -0.573 0.000 2.513 32 R HA 0.233 4.574 4.340 0.002 0.000 0.283 32 R C -2.235 173.879 176.300 -0.310 0.000 1.535 32 R CA -1.729 54.057 56.100 -0.523 0.000 1.315 32 R CB 0.961 30.508 30.300 -1.254 0.000 1.163 32 R HN 0.309 nan 8.270 nan 0.000 0.573 33 P HA -0.187 nan 4.420 nan 0.000 0.220 33 P C 0.733 178.023 177.300 -0.016 0.000 1.144 33 P CA 1.360 64.396 63.100 -0.106 0.000 0.800 33 P CB 0.326 31.980 31.700 -0.077 0.000 0.772 34 D N -3.390 117.044 120.400 0.057 0.000 2.354 34 D HA -0.091 4.551 4.640 0.002 0.000 0.209 34 D C 0.474 176.903 176.300 0.214 0.000 1.015 34 D CA 0.150 54.224 54.000 0.122 0.000 0.867 34 D CB -0.859 40.014 40.800 0.122 0.000 0.933 34 D HN 0.093 nan 8.370 nan 0.000 0.520 35 Y N 2.117 122.389 120.300 -0.047 0.000 2.357 35 Y HA 0.118 4.670 4.550 0.003 0.000 0.340 35 Y C 1.933 177.811 175.900 -0.036 0.000 1.260 35 Y CA -1.159 56.920 58.100 -0.036 0.000 1.425 35 Y CB 0.653 39.089 38.460 -0.041 0.000 1.326 35 Y HN -0.179 nan 8.280 nan 0.000 0.580 36 K N 0.504 120.963 120.400 0.097 0.000 2.015 36 K HA -0.058 4.264 4.320 0.002 0.000 0.215 36 K C 0.611 177.244 176.600 0.054 0.000 1.027 36 K CA 1.620 57.934 56.287 0.046 0.000 0.960 36 K CB -0.958 31.546 32.500 0.006 0.000 0.798 36 K HN 0.529 nan 8.250 nan 0.000 0.447 37 D N 1.306 121.733 120.400 0.046 0.000 2.083 37 D HA 0.052 4.694 4.640 0.002 0.000 0.225 37 D C 0.860 177.219 176.300 0.097 0.000 0.974 37 D CA 0.688 54.718 54.000 0.051 0.000 0.906 37 D CB -0.519 40.283 40.800 0.005 0.000 1.028 37 D HN 0.246 nan 8.370 nan 0.000 0.446 38 I N 1.655 122.267 120.570 0.071 0.000 2.460 38 I HA -0.004 4.167 4.170 0.002 0.000 0.297 38 I C 0.751 176.900 176.117 0.054 0.000 1.139 38 I CA 0.276 61.607 61.300 0.053 0.000 1.340 38 I CB 0.107 37.942 38.000 -0.275 0.000 1.444 38 I HN -0.164 nan 8.210 nan 0.000 0.557 39 K N 6.003 126.412 120.400 0.016 0.000 3.165 39 K HA 0.163 4.484 4.320 0.002 0.000 0.270 39 K C -1.236 174.988 176.600 -0.627 0.000 1.111 39 K CA 0.094 56.238 56.287 -0.238 0.000 1.216 39 K CB -0.157 32.165 32.500 -0.297 0.000 1.229 39 K HN 0.415 nan 8.250 nan 0.000 0.435 40 Y N 0.044 120.221 120.300 -0.205 0.000 2.331 40 Y HA 0.161 4.712 4.550 0.002 0.000 0.326 40 Y C -0.037 175.864 175.900 0.002 0.000 1.020 40 Y CA -1.035 56.993 58.100 -0.120 0.000 1.136 40 Y CB 1.376 39.855 38.460 0.033 0.000 1.157 40 Y HN 0.048 nan 8.280 nan 0.000 0.444 41 Q N 2.411 122.220 119.800 0.015 0.000 2.293 41 Q HA 0.489 4.831 4.340 0.002 0.000 0.251 41 Q C -1.077 175.103 176.000 0.301 0.000 0.930 41 Q CA -0.488 55.455 55.803 0.233 0.000 0.893 41 Q CB 1.250 30.090 28.738 0.170 0.000 1.215 41 Q HN 0.588 nan 8.270 nan 0.000 0.425 42 V N 5.492 125.623 119.914 0.362 0.000 2.406 42 V HA 0.312 4.433 4.120 0.002 0.000 0.272 42 V C 0.051 176.308 176.094 0.272 0.000 1.043 42 V CA -0.469 61.993 62.300 0.270 0.000 0.915 42 V CB 1.071 32.992 31.823 0.163 0.000 0.988 42 V HN 0.696 nan 8.190 nan 0.000 0.466 43 R N 5.272 125.885 120.500 0.187 0.000 2.368 43 R HA 0.709 5.050 4.340 0.002 0.000 0.302 43 R C -0.898 175.457 176.300 0.090 0.000 1.002 43 R CA -0.527 55.668 56.100 0.158 0.000 0.929 43 R CB 1.521 31.929 30.300 0.180 0.000 1.073 43 R HN 0.585 nan 8.270 nan 0.000 0.464 44 L N 1.040 122.289 121.223 0.044 0.000 2.381 44 L HA 0.888 5.230 4.340 0.002 0.000 0.268 44 L C -0.282 176.470 176.870 -0.197 0.000 0.997 44 L CA -0.953 53.836 54.840 -0.084 0.000 0.818 44 L CB 2.169 44.199 42.059 -0.048 0.000 1.310 44 L HN 0.689 nan 8.230 nan 0.000 0.416 45 A N 2.656 125.189 122.820 -0.478 0.000 2.608 45 A HA 0.853 5.174 4.320 0.002 0.000 0.292 45 A C -1.378 175.861 177.584 -0.575 0.000 1.066 45 A CA -0.537 51.151 52.037 -0.583 0.000 0.676 45 A CB 1.788 20.298 19.000 -0.816 0.000 1.277 45 A HN 0.757 nan 8.150 nan 0.000 0.413 46 I N -1.056 119.278 120.570 -0.394 0.000 2.846 46 I HA 0.939 5.111 4.170 0.002 0.000 0.307 46 I C -0.244 175.691 176.117 -0.302 0.000 1.053 46 I CA -0.563 60.549 61.300 -0.312 0.000 1.050 46 I CB 2.411 40.255 38.000 -0.259 0.000 1.239 46 I HN 0.932 nan 8.210 nan 0.000 0.439 47 S N 2.822 118.357 115.700 -0.276 0.000 2.579 47 S HA 0.754 5.225 4.470 0.002 0.000 0.272 47 S C -1.327 173.055 174.600 -0.364 0.000 1.141 47 S CA -0.667 57.414 58.200 -0.198 0.000 0.843 47 S CB 1.622 64.815 63.200 -0.013 0.000 1.122 47 S HN 0.552 nan 8.310 nan 0.000 0.468 48 F N 0.609 120.589 119.950 0.049 0.000 2.507 48 F HA 0.713 5.240 4.527 0.001 0.000 0.325 48 F C -0.446 175.442 175.800 0.147 0.000 1.116 48 F CA -0.784 57.292 58.000 0.126 0.000 0.930 48 F CB 1.595 40.798 39.000 0.337 0.000 1.146 48 F HN 0.472 nan 8.300 nan 0.000 0.447 49 I N 2.262 122.966 120.570 0.222 0.000 2.693 49 I HA 0.702 4.873 4.170 0.002 0.000 0.303 49 I C -0.563 175.668 176.117 0.190 0.000 1.025 49 I CA -0.585 60.817 61.300 0.170 0.000 1.086 49 I CB 2.072 40.108 38.000 0.060 0.000 1.268 49 I HN 0.580 nan 8.210 nan 0.000 0.440 50 Q N 2.071 121.985 119.800 0.190 0.000 2.848 50 Q HA 0.358 4.700 4.340 0.002 0.000 0.288 50 Q C -1.225 174.872 176.000 0.162 0.000 0.907 50 Q CA -0.827 55.093 55.803 0.196 0.000 0.792 50 Q CB 1.283 30.198 28.738 0.295 0.000 1.534 50 Q HN 0.534 nan 8.270 nan 0.000 0.419 51 R N 1.517 122.099 120.500 0.137 0.000 2.491 51 R HA 0.146 4.487 4.340 0.002 0.000 0.283 51 R C 0.788 177.172 176.300 0.141 0.000 1.072 51 R CA 0.528 56.696 56.100 0.113 0.000 1.048 51 R CB 0.538 30.890 30.300 0.088 0.000 0.983 51 R HN 0.732 nan 8.270 nan 0.000 0.450 52 K N 2.609 123.078 120.400 0.115 0.000 2.442 52 K HA -0.137 4.184 4.320 0.002 0.000 0.198 52 K C 0.415 177.102 176.600 0.144 0.000 1.044 52 K CA 1.546 57.906 56.287 0.122 0.000 0.948 52 K CB 0.065 32.595 32.500 0.049 0.000 0.762 52 K HN 0.651 nan 8.250 nan 0.000 0.472 53 D N 1.644 122.121 120.400 0.129 0.000 2.349 53 D HA -0.084 4.558 4.640 0.002 0.000 0.224 53 D C 0.413 176.826 176.300 0.188 0.000 1.029 53 D CA 0.383 54.462 54.000 0.131 0.000 0.879 53 D CB 0.182 41.039 40.800 0.095 0.000 0.906 53 D HN 0.363 nan 8.370 nan 0.000 0.528 54 K N -0.615 119.929 120.400 0.239 0.000 2.506 54 K HA 0.148 4.470 4.320 0.002 0.000 0.204 54 K C 0.891 177.703 176.600 0.353 0.000 1.045 54 K CA -0.540 55.957 56.287 0.350 0.000 1.074 54 K CB 0.011 32.670 32.500 0.265 0.000 0.842 54 K HN -0.052 nan 8.250 nan 0.000 0.514 55 F N 3.468 123.494 119.950 0.126 0.000 2.115 55 F HA -0.185 4.342 4.527 0.001 0.000 0.300 55 F C -1.139 174.662 175.800 0.002 0.000 1.092 55 F CA 1.515 59.552 58.000 0.062 0.000 1.245 55 F CB -0.342 38.668 39.000 0.017 0.000 0.995 55 F HN 0.006 nan 8.300 nan 0.000 0.481 56 P HA -0.187 nan 4.420 nan 0.000 0.221 56 P C 0.734 177.743 177.300 -0.485 0.000 1.145 56 P CA 1.690 64.547 63.100 -0.406 0.000 0.795 56 P CB -0.338 31.153 31.700 -0.349 0.000 0.775 57 Y N -1.707 118.454 120.300 -0.231 0.000 2.475 57 Y HA 0.019 4.571 4.550 0.003 0.000 0.289 57 Y C 2.207 177.928 175.900 -0.299 0.000 1.121 57 Y CA 0.506 58.458 58.100 -0.247 0.000 1.257 57 Y CB -0.702 37.640 38.460 -0.197 0.000 1.026 57 Y HN -0.107 nan 8.280 nan 0.000 0.555 58 L N -0.592 120.517 121.223 -0.190 0.000 2.049 58 L HA -0.180 4.162 4.340 0.002 0.000 0.203 58 L C 2.569 179.136 176.870 -0.505 0.000 1.074 58 L CA 1.385 56.062 54.840 -0.273 0.000 0.749 58 L CB -0.676 41.287 42.059 -0.160 0.000 0.907 58 L HN 0.156 nan 8.230 nan 0.000 0.439 59 Q N 0.836 120.166 119.800 -0.784 0.000 2.118 59 Q HA -0.298 4.044 4.340 0.002 0.000 0.211 59 Q C 1.631 177.426 176.000 -0.342 0.000 0.998 59 Q CA 2.472 57.881 55.803 -0.656 0.000 0.872 59 Q CB -0.262 28.056 28.738 -0.700 0.000 0.925 59 Q HN 0.384 nan 8.270 nan 0.000 0.414 60 D N 0.040 120.239 120.400 -0.335 0.000 2.108 60 D HA -0.196 4.445 4.640 0.002 0.000 0.190 60 D C 2.000 178.174 176.300 -0.210 0.000 0.995 60 D CA 1.989 55.838 54.000 -0.251 0.000 0.834 60 D CB -0.444 40.197 40.800 -0.264 0.000 0.967 60 D HN 0.443 nan 8.370 nan 0.000 0.446 61 I N 0.044 120.475 120.570 -0.232 0.000 2.248 61 I HA -0.305 3.867 4.170 0.002 0.000 0.248 61 I C 2.442 178.460 176.117 -0.165 0.000 1.107 61 I CA 1.038 62.219 61.300 -0.199 0.000 1.373 61 I CB -0.340 37.476 38.000 -0.307 0.000 1.055 61 I HN 0.072 nan 8.210 nan 0.000 0.418 62 Y N 1.942 121.960 120.300 -0.471 0.000 2.200 62 Y HA -0.267 4.285 4.550 0.003 0.000 0.290 62 Y C 2.137 177.885 175.900 -0.253 0.000 1.137 62 Y CA 1.701 59.463 58.100 -0.564 0.000 1.163 62 Y CB -0.228 37.664 38.460 -0.947 0.000 0.988 62 Y HN 0.142 nan 8.280 nan 0.000 0.518 63 D N 0.213 120.526 120.400 -0.145 0.000 2.144 63 D HA -0.192 4.449 4.640 0.002 0.000 0.199 63 D C 1.967 178.161 176.300 -0.177 0.000 0.984 63 D CA 1.634 55.532 54.000 -0.170 0.000 0.834 63 D CB -0.357 40.395 40.800 -0.081 0.000 0.955 63 D HN 0.592 nan 8.370 nan 0.000 0.465 64 Q N -0.287 119.429 119.800 -0.140 0.000 2.291 64 Q HA 0.023 4.365 4.340 0.002 0.000 0.205 64 Q C 2.016 177.973 176.000 -0.071 0.000 0.970 64 Q CA 0.476 56.223 55.803 -0.094 0.000 0.876 64 Q CB 0.174 28.867 28.738 -0.074 0.000 0.935 64 Q HN 0.335 nan 8.270 nan 0.000 0.455 65 L N -1.330 119.837 121.223 -0.094 0.000 2.529 65 L HA 0.180 4.521 4.340 0.002 0.000 0.223 65 L C 0.989 177.797 176.870 -0.102 0.000 1.113 65 L CA 0.502 55.314 54.840 -0.047 0.000 0.861 65 L CB 0.386 42.467 42.059 0.037 0.000 1.012 65 L HN 0.391 nan 8.230 nan 0.000 0.461 66 G N 0.218 108.904 108.800 -0.190 0.000 2.145 66 G HA2 -0.221 3.740 3.960 0.002 0.000 0.145 66 G HA3 -0.221 3.740 3.960 0.002 0.000 0.145 66 G C 0.447 175.161 174.900 -0.311 0.000 1.017 66 G CA -0.054 44.936 45.100 -0.183 0.000 0.682 66 G HN 0.241 nan 8.290 nan 0.000 0.504 67 K N -1.325 118.681 120.400 -0.656 0.000 3.130 67 K HA -0.219 4.103 4.320 0.002 0.000 0.282 67 K C 0.733 176.936 176.600 -0.662 0.000 1.145 67 K CA 1.390 56.941 56.287 -1.226 0.000 0.831 67 K CB -0.839 31.370 32.500 -0.484 0.000 1.226 67 K HN 0.721 nan 8.250 nan 0.000 0.478 68 R N 0.665 120.905 120.500 -0.434 0.000 2.390 68 R HA 0.488 4.830 4.340 0.002 0.000 0.291 68 R C 0.925 177.196 176.300 -0.049 0.000 1.070 68 R CA 0.371 56.240 56.100 -0.384 0.000 1.014 68 R CB 1.252 31.198 30.300 -0.591 0.000 1.007 68 R HN 0.369 nan 8.270 nan 0.000 0.466 69 G N 1.710 110.504 108.800 -0.010 0.000 2.483 69 G HA2 -0.191 3.770 3.960 0.002 0.000 0.521 69 G HA3 -0.191 3.770 3.960 0.002 0.000 0.521 69 G C -1.395 173.807 174.900 0.504 0.000 1.278 69 G CA -1.011 44.263 45.100 0.290 0.000 0.965 69 G HN 0.584 nan 8.290 nan 0.000 0.504 70 N N 0.305 119.289 118.700 0.474 0.000 2.540 70 N HA 0.423 5.164 4.740 0.002 0.000 0.275 70 N C -0.128 175.599 175.510 0.362 0.000 1.053 70 N CA -0.496 52.766 53.050 0.354 0.000 0.876 70 N CB 1.765 40.426 38.487 0.290 0.000 1.284 70 N HN 0.546 nan 8.380 nan 0.000 0.518 71 L N 1.464 122.789 121.223 0.170 0.000 2.426 71 L HA 0.295 4.637 4.340 0.002 0.000 0.271 71 L C 0.903 177.886 176.870 0.187 0.000 1.169 71 L CA 0.222 55.170 54.840 0.179 0.000 0.836 71 L CB 0.531 42.596 42.059 0.011 0.000 1.112 71 L HN 0.290 nan 8.230 nan 0.000 0.465 72 R N 1.807 122.438 120.500 0.218 0.000 2.545 72 R HA 0.181 4.523 4.340 0.002 0.000 0.289 72 R C 0.476 176.759 176.300 -0.028 0.000 1.327 72 R CA -0.449 55.696 56.100 0.075 0.000 1.040 72 R CB 0.766 31.132 30.300 0.111 0.000 1.176 72 R HN 0.502 nan 8.270 nan 0.000 0.518 73 K N 0.625 120.831 120.400 -0.323 0.000 2.362 73 K HA -0.137 4.185 4.320 0.002 0.000 0.202 73 K C -0.021 176.461 176.600 -0.198 0.000 1.045 73 K CA 1.068 57.027 56.287 -0.547 0.000 0.936 73 K CB 0.057 32.099 32.500 -0.764 0.000 0.747 73 K HN 0.337 nan 8.250 nan 0.000 0.467 74 D N -1.072 119.271 120.400 -0.095 0.000 2.484 74 D HA 0.097 4.738 4.640 0.002 0.000 0.206 74 D C 0.021 176.321 176.300 -0.000 0.000 1.322 74 D CA -0.253 53.728 54.000 -0.032 0.000 0.913 74 D CB 0.748 41.520 40.800 -0.046 0.000 1.559 74 D HN -0.164 nan 8.370 nan 0.000 0.565 75 R N 1.492 122.008 120.500 0.028 0.000 2.159 75 R HA 0.077 4.418 4.340 0.002 0.000 0.237 75 R C 1.402 177.715 176.300 0.023 0.000 1.131 75 R CA 1.215 57.337 56.100 0.036 0.000 0.982 75 R CB 0.235 30.563 30.300 0.046 0.000 0.868 75 R HN 0.576 nan 8.270 nan 0.000 0.453 76 G N 0.866 109.674 108.800 0.014 0.000 2.624 76 G HA2 -0.182 3.779 3.960 0.002 0.000 0.190 76 G HA3 -0.182 3.779 3.960 0.002 0.000 0.190 76 G C -0.039 174.867 174.900 0.010 0.000 1.008 76 G CA 0.080 45.186 45.100 0.009 0.000 0.731 76 G HN 0.418 nan 8.290 nan 0.000 0.478 77 D N 0.856 121.264 120.400 0.014 0.000 2.738 77 D HA 0.432 5.074 4.640 0.002 0.000 0.246 77 D C 1.536 177.847 176.300 0.018 0.000 1.270 77 D CA 0.155 54.163 54.000 0.014 0.000 0.833 77 D CB -0.262 40.547 40.800 0.015 0.000 1.040 77 D HN 1.437 nan 8.370 nan 0.000 0.487 78 G N 0.546 109.355 108.800 0.016 0.000 2.186 78 G HA2 -0.268 3.693 3.960 0.002 0.000 0.266 78 G HA3 -0.268 3.693 3.960 0.002 0.000 0.266 78 G C 0.107 175.029 174.900 0.036 0.000 0.982 78 G CA 0.258 45.370 45.100 0.020 0.000 0.670 78 G HN 0.474 nan 8.290 nan 0.000 0.533 79 I N 0.970 121.565 120.570 0.042 0.000 2.377 79 I HA 0.636 4.808 4.170 0.002 0.000 0.293 79 I C 0.719 176.886 176.117 0.083 0.000 0.987 79 I CA -0.587 60.752 61.300 0.066 0.000 1.185 79 I CB 1.397 39.432 38.000 0.059 0.000 1.341 79 I HN 0.241 nan 8.210 nan 0.000 0.455 80 A N 5.974 128.869 122.820 0.126 0.000 2.293 80 A HA 0.712 5.034 4.320 0.002 0.000 0.302 80 A C -0.567 177.150 177.584 0.222 0.000 1.119 80 A CA -0.337 51.801 52.037 0.169 0.000 0.823 80 A CB 0.843 19.993 19.000 0.250 0.000 1.097 80 A HN 0.788 nan 8.150 nan 0.000 0.491 81 D N -1.251 119.299 120.400 0.251 0.000 2.599 81 D HA 0.446 5.088 4.640 0.002 0.000 0.252 81 D C -1.707 174.822 176.300 0.381 0.000 1.232 81 D CA -0.366 53.809 54.000 0.291 0.000 0.819 81 D CB 1.007 41.927 40.800 0.201 0.000 1.401 81 D HN 0.445 nan 8.370 nan 0.000 0.429 82 Y N 0.102 120.553 120.300 0.252 0.000 2.354 82 Y HA 0.582 5.133 4.550 0.001 0.000 0.330 82 Y C -1.663 174.384 175.900 0.244 0.000 1.011 82 Y CA -0.539 57.712 58.100 0.253 0.000 1.099 82 Y CB 2.027 40.652 38.460 0.276 0.000 1.179 82 Y HN 0.467 nan 8.280 nan 0.000 0.442 83 T N 7.832 122.379 114.554 -0.013 0.000 2.848 83 T HA 0.585 4.936 4.350 0.002 0.000 0.285 83 T C -0.653 173.852 174.700 -0.325 0.000 0.995 83 T CA -0.475 61.480 62.100 -0.241 0.000 0.970 83 T CB 0.962 69.705 68.868 -0.209 0.000 0.976 83 T HN 0.499 nan 8.240 nan 0.000 0.441 84 I N 3.533 123.858 120.570 -0.408 0.000 2.359 84 I HA 0.366 4.538 4.170 0.002 0.000 0.284 84 I C -0.841 175.157 176.117 -0.199 0.000 1.018 84 I CA -0.890 60.280 61.300 -0.217 0.000 1.173 84 I CB 0.531 38.419 38.000 -0.186 0.000 1.326 84 I HN 0.557 nan 8.210 nan 0.000 0.462 85 Y N 3.850 124.203 120.300 0.087 0.000 2.320 85 Y HA 0.669 5.221 4.550 0.002 0.000 0.324 85 Y C 1.035 176.966 175.900 0.051 0.000 1.190 85 Y CA -0.242 57.886 58.100 0.045 0.000 1.215 85 Y CB 1.610 40.107 38.460 0.062 0.000 1.221 85 Y HN 0.752 nan 8.280 nan 0.000 0.486 86 G N 0.383 109.262 108.800 0.133 0.000 2.785 86 G HA2 -0.158 3.804 3.960 0.002 0.000 0.686 86 G HA3 -0.158 3.804 3.960 0.002 0.000 0.686 86 G C 0.593 175.460 174.900 -0.055 0.000 1.155 86 G CA -0.357 44.750 45.100 0.011 0.000 0.760 86 G HN 1.054 nan 8.290 nan 0.000 0.624 87 S N 0.271 115.898 115.700 -0.123 0.000 2.407 87 S HA -0.214 4.258 4.470 0.002 0.000 0.235 87 S C 2.249 176.793 174.600 -0.095 0.000 1.036 87 S CA 2.743 60.872 58.200 -0.118 0.000 1.013 87 S CB -0.543 62.544 63.200 -0.188 0.000 0.820 87 S HN 1.308 nan 8.310 nan 0.000 0.476 88 T N 1.553 116.020 114.554 -0.145 0.000 2.701 88 T HA -0.064 4.288 4.350 0.002 0.000 0.263 88 T C 1.727 176.369 174.700 -0.098 0.000 1.040 88 T CA 1.546 63.549 62.100 -0.161 0.000 1.147 88 T CB -0.542 68.167 68.868 -0.265 0.000 0.865 88 T HN 0.543 nan 8.240 nan 0.000 0.426 89 H N 0.503 119.576 119.070 0.004 0.000 2.357 89 H HA 0.119 4.676 4.556 0.003 0.000 0.301 89 H C 2.195 177.523 175.328 -0.001 0.000 1.082 89 H CA 0.740 56.795 56.048 0.012 0.000 1.342 89 H CB -0.550 29.229 29.762 0.028 0.000 1.389 89 H HN 0.140 nan 8.280 nan 0.000 0.511 90 L N 1.008 122.292 121.223 0.103 0.000 2.109 90 L HA -0.112 4.230 4.340 0.002 0.000 0.207 90 L C 2.588 179.471 176.870 0.022 0.000 1.086 90 L CA 1.646 56.511 54.840 0.041 0.000 0.760 90 L CB -1.136 40.920 42.059 -0.004 0.000 0.910 90 L HN 0.289 nan 8.230 nan 0.000 0.437 91 S N -1.355 114.349 115.700 0.007 0.000 2.442 91 S HA -0.124 4.347 4.470 0.002 0.000 0.236 91 S C 1.989 176.597 174.600 0.014 0.000 1.007 91 S CA 1.061 59.261 58.200 -0.000 0.000 0.965 91 S CB -0.570 62.621 63.200 -0.015 0.000 0.773 91 S HN 0.421 nan 8.310 nan 0.000 0.504 92 I N 0.466 121.057 120.570 0.034 0.000 2.494 92 I HA 0.084 4.255 4.170 0.002 0.000 0.250 92 I C 2.289 178.433 176.117 0.045 0.000 1.112 92 I CA 0.830 62.155 61.300 0.042 0.000 1.438 92 I CB -0.102 37.936 38.000 0.063 0.000 1.111 92 I HN 0.260 nan 8.210 nan 0.000 0.431 93 I N 0.126 120.730 120.570 0.057 0.000 2.339 93 I HA -0.192 3.979 4.170 0.002 0.000 0.245 93 I C 2.380 178.529 176.117 0.053 0.000 1.096 93 I CA 0.926 62.264 61.300 0.063 0.000 1.408 93 I CB -0.106 37.940 38.000 0.077 0.000 1.092 93 I HN 0.136 nan 8.210 nan 0.000 0.423 94 L N 1.028 122.272 121.223 0.035 0.000 2.013 94 L HA -0.192 4.149 4.340 0.002 0.000 0.212 94 L C -0.313 176.565 176.870 0.013 0.000 1.073 94 L CA 2.020 56.873 54.840 0.021 0.000 0.753 94 L CB -1.939 40.122 42.059 0.003 0.000 0.890 94 L HN 0.180 nan 8.230 nan 0.000 0.432 95 P HA -0.156 nan 4.420 nan 0.000 0.218 95 P C 0.872 178.162 177.300 -0.017 0.000 1.148 95 P CA 1.336 64.430 63.100 -0.011 0.000 0.822 95 P CB -0.032 31.663 31.700 -0.008 0.000 0.784 96 D N -1.163 119.245 120.400 0.014 0.000 2.178 96 D HA -0.068 4.574 4.640 0.002 0.000 0.202 96 D C 1.868 178.195 176.300 0.045 0.000 0.974 96 D CA 1.016 55.036 54.000 0.034 0.000 0.841 96 D CB -0.325 40.517 40.800 0.071 0.000 0.953 96 D HN 0.231 nan 8.370 nan 0.000 0.478 97 L N -0.231 121.025 121.223 0.055 0.000 2.298 97 L HA 0.010 4.352 4.340 0.002 0.000 0.209 97 L C 2.379 179.262 176.870 0.021 0.000 1.084 97 L CA 0.083 54.980 54.840 0.096 0.000 0.816 97 L CB 0.002 42.133 42.059 0.120 0.000 0.967 97 L HN -0.140 nan 8.230 nan 0.000 0.460 98 V N 1.085 120.983 119.914 -0.027 0.000 2.324 98 V HA -0.201 3.920 4.120 0.002 0.000 0.250 98 V C -0.302 175.730 176.094 -0.103 0.000 1.060 98 V CA 2.174 64.445 62.300 -0.047 0.000 1.042 98 V CB -1.547 30.249 31.823 -0.045 0.000 0.650 98 V HN 0.355 nan 8.190 nan 0.000 0.450 99 P HA -0.105 nan 4.420 nan 0.000 0.223 99 P C 0.875 177.969 177.300 -0.344 0.000 1.151 99 P CA 1.438 64.323 63.100 -0.360 0.000 0.787 99 P CB -0.100 31.238 31.700 -0.604 0.000 0.788 100 Y N -2.157 118.162 120.300 0.031 0.000 2.467 100 Y HA 0.266 4.817 4.550 0.002 0.000 0.250 100 Y C 0.985 176.901 175.900 0.027 0.000 1.155 100 Y CA -0.762 57.357 58.100 0.033 0.000 1.249 100 Y CB 0.045 38.533 38.460 0.047 0.000 1.146 100 Y HN -0.185 nan 8.280 nan 0.000 0.524 101 L N 0.798 122.087 121.223 0.111 0.000 2.371 101 L HA 0.305 4.646 4.340 0.002 0.000 0.272 101 L C 0.823 177.720 176.870 0.044 0.000 1.124 101 L CA 0.177 55.059 54.840 0.070 0.000 0.816 101 L CB 1.394 43.474 42.059 0.035 0.000 1.129 101 L HN 0.247 nan 8.230 nan 0.000 0.448 102 R N 2.110 122.629 120.500 0.031 0.000 2.502 102 R HA 0.264 4.605 4.340 0.002 0.000 0.174 102 R C 1.800 178.101 176.300 0.002 0.000 1.201 102 R CA -0.014 56.097 56.100 0.019 0.000 1.151 102 R CB -0.052 30.261 30.300 0.023 0.000 1.202 102 R HN 0.505 nan 8.270 nan 0.000 0.509 103 I N 1.648 122.215 120.570 -0.006 0.000 2.226 103 I HA -0.221 3.950 4.170 0.002 0.000 0.245 103 I C 1.239 177.343 176.117 -0.022 0.000 1.100 103 I CA 1.554 62.844 61.300 -0.017 0.000 1.374 103 I CB -0.078 37.906 38.000 -0.027 0.000 1.057 103 I HN 0.122 nan 8.210 nan 0.000 0.413 104 K N 0.274 120.660 120.400 -0.025 0.000 2.399 104 K HA 0.077 4.399 4.320 0.002 0.000 0.204 104 K C 1.585 178.171 176.600 -0.022 0.000 1.023 104 K CA -0.157 56.112 56.287 -0.030 0.000 1.127 104 K CB 0.429 32.900 32.500 -0.049 0.000 0.856 104 K HN 0.119 nan 8.250 nan 0.000 0.514 105 K N 2.162 122.555 120.400 -0.013 0.000 2.063 105 K HA -0.175 4.147 4.320 0.002 0.000 0.208 105 K C 1.455 178.048 176.600 -0.012 0.000 1.048 105 K CA 1.540 57.822 56.287 -0.010 0.000 0.928 105 K CB 0.182 32.678 32.500 -0.005 0.000 0.713 105 K HN 0.037 nan 8.250 nan 0.000 0.442 106 K N 0.308 120.700 120.400 -0.013 0.000 2.009 106 K HA -0.211 4.111 4.320 0.002 0.000 0.210 106 K C 2.309 178.899 176.600 -0.016 0.000 1.049 106 K CA 1.945 58.223 56.287 -0.015 0.000 0.929 106 K CB -0.115 32.373 32.500 -0.019 0.000 0.714 106 K HN 0.103 nan 8.250 nan 0.000 0.440 107 Q N 0.192 119.980 119.800 -0.020 0.000 2.096 107 Q HA -0.199 4.142 4.340 0.002 0.000 0.208 107 Q C 2.002 177.989 176.000 -0.022 0.000 0.993 107 Q CA 2.170 57.961 55.803 -0.021 0.000 0.862 107 Q CB -0.421 28.303 28.738 -0.023 0.000 0.915 107 Q HN 0.402 nan 8.270 nan 0.000 0.416 108 A N 0.270 123.077 122.820 -0.022 0.000 1.933 108 A HA -0.215 4.107 4.320 0.002 0.000 0.218 108 A C 1.770 179.351 177.584 -0.005 0.000 1.175 108 A CA 1.749 53.774 52.037 -0.020 0.000 0.628 108 A CB -0.667 18.323 19.000 -0.017 0.000 0.814 108 A HN 0.499 nan 8.150 nan 0.000 0.444 109 N N -1.080 117.623 118.700 0.004 0.000 2.216 109 N HA -0.106 4.636 4.740 0.002 0.000 0.183 109 N C 1.900 177.447 175.510 0.060 0.000 1.017 109 N CA 0.589 53.656 53.050 0.028 0.000 0.861 109 N CB -0.066 38.438 38.487 0.029 0.000 0.986 109 N HN 0.242 nan 8.380 nan 0.000 0.428 110 R N 1.023 121.540 120.500 0.029 0.000 2.091 110 R HA -0.065 4.276 4.340 0.002 0.000 0.238 110 R C 1.950 178.277 176.300 0.045 0.000 1.136 110 R CA 0.795 56.908 56.100 0.021 0.000 0.959 110 R CB -0.844 29.442 30.300 -0.025 0.000 0.856 110 R HN 0.305 nan 8.270 nan 0.000 0.437 111 I N 0.821 121.401 120.570 0.017 0.000 2.226 111 I HA -0.227 3.945 4.170 0.002 0.000 0.245 111 I C 2.232 178.369 176.117 0.033 0.000 1.100 111 I CA 0.974 62.279 61.300 0.010 0.000 1.374 111 I CB -0.989 36.993 38.000 -0.030 0.000 1.057 111 I HN 0.040 nan 8.210 nan 0.000 0.413 112 L N -0.167 121.077 121.223 0.036 0.000 2.056 112 L HA -0.192 4.150 4.340 0.002 0.000 0.207 112 L C 2.602 179.498 176.870 0.043 0.000 1.078 112 L CA 1.661 56.516 54.840 0.025 0.000 0.749 112 L CB -1.506 40.558 42.059 0.009 0.000 0.901 112 L HN 0.301 nan 8.230 nan 0.000 0.433 113 H N -0.898 118.168 119.070 -0.007 0.000 2.352 113 H HA -0.142 4.416 4.556 0.002 0.000 0.299 113 H C 2.320 177.652 175.328 0.007 0.000 1.097 113 H CA 1.846 57.891 56.048 -0.004 0.000 1.311 113 H CB 0.139 29.893 29.762 -0.014 0.000 1.377 113 H HN 0.231 nan 8.280 nan 0.000 0.504 114 I N -0.000 120.679 120.570 0.181 0.000 2.179 114 I HA -0.265 3.907 4.170 0.002 0.000 0.242 114 I C 2.012 178.216 176.117 0.145 0.000 1.088 114 I CA 1.238 62.619 61.300 0.135 0.000 1.357 114 I CB -0.164 37.893 38.000 0.095 0.000 1.051 114 I HN 0.319 nan 8.210 nan 0.000 0.409 115 I N 0.828 121.455 120.570 0.095 0.000 2.423 115 I HA -0.293 3.878 4.170 0.002 0.000 0.254 115 I C 1.978 178.137 176.117 0.071 0.000 1.151 115 I CA 1.105 62.445 61.300 0.067 0.000 1.421 115 I CB -0.542 37.459 38.000 0.002 0.000 1.079 115 I HN 0.310 nan 8.210 nan 0.000 0.431 116 N N 0.645 119.366 118.700 0.035 0.000 2.270 116 N HA -0.029 4.712 4.740 0.002 0.000 0.181 116 N C 1.681 177.208 175.510 0.028 0.000 1.016 116 N CA 1.143 54.189 53.050 -0.006 0.000 0.870 116 N CB -0.044 38.379 38.487 -0.108 0.000 0.979 116 N HN 0.341 nan 8.380 nan 0.000 0.431 117 L N -1.351 119.912 121.223 0.067 0.000 2.554 117 L HA 0.114 4.456 4.340 0.002 0.000 0.225 117 L C 1.692 178.621 176.870 0.098 0.000 1.104 117 L CA -0.083 54.799 54.840 0.071 0.000 0.866 117 L CB -0.223 41.878 42.059 0.071 0.000 1.047 117 L HN 0.054 nan 8.230 nan 0.000 0.468 118 Y N 2.293 122.605 120.300 0.020 0.000 2.053 118 Y HA -0.251 4.300 4.550 0.002 0.000 0.277 118 Y C -0.247 175.690 175.900 0.063 0.000 1.159 118 Y CA 2.376 60.498 58.100 0.037 0.000 1.125 118 Y CB -1.217 37.265 38.460 0.036 0.000 0.969 118 Y HN 0.104 nan 8.280 nan 0.000 0.492 119 P HA -0.250 nan 4.420 nan 0.000 0.214 119 P C 1.260 178.628 177.300 0.112 0.000 1.172 119 P CA 2.364 65.581 63.100 0.194 0.000 0.925 119 P CB -0.143 31.631 31.700 0.124 0.000 0.793 120 Q N -1.406 118.440 119.800 0.077 0.000 2.297 120 Q HA 0.050 4.392 4.340 0.002 0.000 0.204 120 Q C 2.122 178.154 176.000 0.052 0.000 0.962 120 Q CA 1.337 57.173 55.803 0.054 0.000 0.879 120 Q CB -0.941 27.821 28.738 0.041 0.000 0.947 120 Q HN 0.232 nan 8.270 nan 0.000 0.462 121 A N 0.573 123.418 122.820 0.042 0.000 2.014 121 A HA -0.200 4.121 4.320 0.002 0.000 0.218 121 A C 2.108 179.782 177.584 0.149 0.000 1.163 121 A CA 1.255 53.327 52.037 0.058 0.000 0.652 121 A CB -0.285 18.684 19.000 -0.051 0.000 0.808 121 A HN 0.257 nan 8.150 nan 0.000 0.449 122 Q N -0.122 119.723 119.800 0.076 0.000 2.012 122 Q HA -0.216 4.125 4.340 0.002 0.000 0.211 122 Q C 1.155 177.214 176.000 0.099 0.000 1.009 122 Q CA 2.270 58.135 55.803 0.103 0.000 0.866 122 Q CB -0.093 28.700 28.738 0.091 0.000 0.945 122 Q HN 0.320 nan 8.270 nan 0.000 0.414 123 K N 0.062 120.495 120.400 0.054 0.000 2.399 123 K HA 0.200 4.521 4.320 0.002 0.000 0.204 123 K C -0.785 175.807 176.600 -0.013 0.000 1.023 123 K CA -0.073 56.218 56.287 0.008 0.000 1.127 123 K CB 0.338 32.840 32.500 0.002 0.000 0.856 123 K HN 0.094 nan 8.250 nan 0.000 0.514 124 N N 0.798 119.509 118.700 0.020 0.000 2.621 124 N HA 0.187 4.928 4.740 0.002 0.000 0.237 124 N C -2.288 173.218 175.510 -0.007 0.000 0.997 124 N CA -2.137 50.910 53.050 -0.005 0.000 0.918 124 N CB 1.557 40.056 38.487 0.020 0.000 1.122 124 N HN -0.161 nan 8.380 nan 0.000 0.510 125 P HA -0.149 nan 4.420 nan 0.000 0.217 125 P C 1.396 178.592 177.300 -0.174 0.000 1.148 125 P CA 1.047 63.897 63.100 -0.416 0.000 0.828 125 P CB 0.437 31.667 31.700 -0.785 0.000 0.783 126 S N -0.657 114.993 115.700 -0.083 0.000 2.345 126 S HA -0.131 4.340 4.470 0.002 0.000 0.220 126 S C 1.790 176.447 174.600 0.095 0.000 1.031 126 S CA 1.349 59.558 58.200 0.016 0.000 0.996 126 S CB -0.560 62.640 63.200 0.001 0.000 0.882 126 S HN 0.010 nan 8.310 nan 0.000 0.445 127 K N -0.440 120.010 120.400 0.084 0.000 2.365 127 K HA 0.109 4.431 4.320 0.002 0.000 0.199 127 K C 1.574 178.242 176.600 0.113 0.000 1.045 127 K CA 0.724 57.062 56.287 0.085 0.000 0.962 127 K CB -0.227 32.309 32.500 0.059 0.000 0.759 127 K HN 0.477 nan 8.250 nan 0.000 0.469 128 F N 0.818 120.787 119.950 0.032 0.000 2.259 128 F HA -0.045 4.483 4.527 0.002 0.000 0.298 128 F C 1.457 177.332 175.800 0.124 0.000 1.088 128 F CA 0.948 58.984 58.000 0.060 0.000 1.358 128 F CB 0.167 39.226 39.000 0.098 0.000 1.040 128 F HN -0.100 nan 8.300 nan 0.000 0.505 129 L N -0.301 121.133 121.223 0.351 0.000 2.141 129 L HA -0.185 4.157 4.340 0.002 0.000 0.209 129 L C 1.984 179.011 176.870 0.261 0.000 1.094 129 L CA 1.008 56.060 54.840 0.353 0.000 0.763 129 L CB -0.620 41.663 42.059 0.374 0.000 0.908 129 L HN 0.048 nan 8.230 nan 0.000 0.437 130 D N 0.052 120.532 120.400 0.133 0.000 2.097 130 D HA -0.194 4.448 4.640 0.002 0.000 0.197 130 D C 2.165 178.442 176.300 -0.039 0.000 0.984 130 D CA 1.106 55.125 54.000 0.031 0.000 0.826 130 D CB -0.098 40.718 40.800 0.026 0.000 0.973 130 D HN 0.232 nan 8.370 nan 0.000 0.460 131 L N 0.506 121.677 121.223 -0.086 0.000 2.131 131 L HA -0.137 4.205 4.340 0.002 0.000 0.210 131 L C 2.123 178.868 176.870 -0.209 0.000 1.092 131 L CA 0.813 55.551 54.840 -0.169 0.000 0.759 131 L CB 0.083 41.968 42.059 -0.290 0.000 0.903 131 L HN -0.136 nan 8.230 nan 0.000 0.435 132 V N -0.220 119.572 119.914 -0.203 0.000 2.667 132 V HA -0.251 3.871 4.120 0.002 0.000 0.252 132 V C 2.479 178.559 176.094 -0.025 0.000 1.065 132 V CA 1.767 63.995 62.300 -0.120 0.000 1.083 132 V CB -0.344 31.476 31.823 -0.004 0.000 0.692 132 V HN 0.431 nan 8.190 nan 0.000 0.468 133 K N 0.263 120.646 120.400 -0.029 0.000 2.097 133 K HA -0.051 4.270 4.320 0.002 0.000 0.205 133 K C 1.857 178.387 176.600 -0.116 0.000 1.050 133 K CA 1.353 57.568 56.287 -0.119 0.000 0.938 133 K CB -0.149 32.188 32.500 -0.271 0.000 0.718 133 K HN 0.462 nan 8.250 nan 0.000 0.442 134 I N 0.131 120.633 120.570 -0.113 0.000 2.676 134 I HA -0.185 3.986 4.170 0.002 0.000 0.259 134 I C 1.808 177.884 176.117 -0.069 0.000 1.194 134 I CA 0.496 61.730 61.300 -0.111 0.000 1.473 134 I CB -0.133 37.793 38.000 -0.122 0.000 1.096 134 I HN -0.044 nan 8.210 nan 0.000 0.443 135 V N 0.898 120.779 119.914 -0.055 0.000 2.453 135 V HA -0.237 3.885 4.120 0.002 0.000 0.247 135 V C 2.044 178.130 176.094 -0.014 0.000 1.048 135 V CA 1.837 64.123 62.300 -0.024 0.000 1.049 135 V CB -0.555 31.256 31.823 -0.019 0.000 0.672 135 V HN 0.350 nan 8.190 nan 0.000 0.457 136 D N -0.238 120.148 120.400 -0.023 0.000 2.178 136 D HA -0.160 4.482 4.640 0.002 0.000 0.201 136 D C 1.932 178.213 176.300 -0.032 0.000 0.980 136 D CA 1.173 55.161 54.000 -0.019 0.000 0.842 136 D CB -0.189 40.600 40.800 -0.019 0.000 0.948 136 D HN 0.389 nan 8.370 nan 0.000 0.472 137 D N -0.309 120.060 120.400 -0.051 0.000 2.162 137 D HA -0.077 4.565 4.640 0.002 0.000 0.203 137 D C 2.076 178.353 176.300 -0.038 0.000 0.967 137 D CA 0.378 54.343 54.000 -0.058 0.000 0.840 137 D CB 0.228 40.976 40.800 -0.087 0.000 0.972 137 D HN -0.002 nan 8.370 nan 0.000 0.482 138 V N 0.941 120.839 119.914 -0.027 0.000 2.283 138 V HA -0.216 3.906 4.120 0.002 0.000 0.243 138 V C 2.573 178.671 176.094 0.007 0.000 1.039 138 V CA 1.536 63.831 62.300 -0.009 0.000 1.016 138 V CB -0.643 31.181 31.823 0.001 0.000 0.650 138 V HN 0.232 nan 8.190 nan 0.000 0.449 139 Q N 0.309 120.119 119.800 0.017 0.000 2.152 139 Q HA -0.256 4.086 4.340 0.002 0.000 0.206 139 Q C 2.075 178.075 176.000 0.000 0.000 0.985 139 Q CA 1.981 57.796 55.803 0.020 0.000 0.863 139 Q CB -0.465 28.287 28.738 0.023 0.000 0.904 139 Q HN 0.736 nan 8.270 nan 0.000 0.422 140 N N 0.454 119.149 118.700 -0.009 0.000 2.120 140 N HA -0.130 4.612 4.740 0.002 0.000 0.188 140 N C 1.863 177.362 175.510 -0.018 0.000 1.024 140 N CA 0.742 53.782 53.050 -0.016 0.000 0.852 140 N CB -0.078 38.394 38.487 -0.025 0.000 1.003 140 N HN 0.165 nan 8.380 nan 0.000 0.424 141 L N 0.986 122.197 121.223 -0.019 0.000 2.042 141 L HA -0.139 4.202 4.340 0.002 0.000 0.210 141 L C 0.713 177.572 176.870 -0.018 0.000 1.076 141 L CA 0.888 55.716 54.840 -0.020 0.000 0.749 141 L CB -0.435 41.612 42.059 -0.020 0.000 0.893 141 L HN 0.230 nan 8.230 nan 0.000 0.432 142 N N 1.068 119.760 118.700 -0.013 0.000 2.482 142 N HA 0.065 4.807 4.740 0.002 0.000 0.220 142 N C -0.346 175.150 175.510 -0.023 0.000 1.255 142 N CA 0.560 53.600 53.050 -0.017 0.000 0.850 142 N CB 0.077 38.559 38.487 -0.009 0.000 1.127 142 N HN 0.382 nan 8.380 nan 0.000 0.475 143 K N 0.303 120.690 120.400 -0.022 0.000 2.477 143 K HA 0.383 4.704 4.320 0.002 0.000 0.255 143 K C -0.067 176.520 176.600 -0.021 0.000 0.952 143 K CA -0.747 55.527 56.287 -0.022 0.000 0.826 143 K CB 2.657 35.146 32.500 -0.019 0.000 1.331 143 K HN -0.035 nan 8.250 nan 0.000 0.437 144 R N 0.161 120.649 120.500 -0.021 0.000 2.694 144 R HA 0.087 4.429 4.340 0.002 0.000 0.268 144 R C 0.674 176.964 176.300 -0.017 0.000 1.061 144 R CA 0.040 56.129 56.100 -0.019 0.000 1.133 144 R CB 0.239 30.529 30.300 -0.018 0.000 1.020 144 R HN 0.697 nan 8.270 nan 0.000 0.475 145 A N 1.945 124.755 122.820 -0.016 0.000 2.268 145 A HA -0.051 4.270 4.320 0.002 0.000 0.221 145 A C 0.572 178.148 177.584 -0.013 0.000 1.287 145 A CA 0.603 52.631 52.037 -0.015 0.000 0.902 145 A CB -0.426 18.566 19.000 -0.015 0.000 0.877 145 A HN 0.852 nan 8.150 nan 0.000 0.487 146 D N -1.355 119.037 120.400 -0.013 0.000 2.525 146 D HA 0.045 4.687 4.640 0.002 0.000 0.231 146 D C -0.142 176.152 176.300 -0.011 0.000 1.216 146 D CA -0.045 53.948 54.000 -0.011 0.000 0.813 146 D CB 0.055 40.849 40.800 -0.011 0.000 1.108 146 D HN 0.513 nan 8.370 nan 0.000 0.524 147 E N 0.569 120.762 120.200 -0.012 0.000 2.250 147 E HA 0.400 4.752 4.350 0.002 0.000 0.265 147 E C -0.330 176.264 176.600 -0.010 0.000 1.033 147 E CA -1.151 55.242 56.400 -0.012 0.000 0.888 147 E CB 1.738 31.430 29.700 -0.014 0.000 1.151 147 E HN -0.063 nan 8.360 nan 0.000 0.412 148 L N 2.092 123.310 121.223 -0.009 0.000 2.578 148 L HA -0.055 4.287 4.340 0.002 0.000 0.279 148 L C 0.540 177.406 176.870 -0.007 0.000 1.227 148 L CA 1.100 55.935 54.840 -0.007 0.000 0.900 148 L CB -0.351 41.705 42.059 -0.006 0.000 1.144 148 L HN 0.299 nan 8.230 nan 0.000 0.496 149 K N 1.708 122.104 120.400 -0.006 0.000 2.185 149 K HA 0.299 4.621 4.320 0.002 0.000 0.271 149 K C 0.293 176.892 176.600 -0.003 0.000 1.013 149 K CA -0.561 55.722 56.287 -0.007 0.000 0.943 149 K CB 0.999 33.493 32.500 -0.009 0.000 0.998 149 K HN 0.585 nan 8.250 nan 0.000 0.468 150 S N 0.327 116.026 115.700 -0.003 0.000 2.576 150 S HA 0.018 4.490 4.470 0.002 0.000 0.272 150 S C 0.413 175.020 174.600 0.012 0.000 1.352 150 S CA 0.217 58.419 58.200 0.003 0.000 1.021 150 S CB 0.592 63.794 63.200 0.004 0.000 0.887 150 S HN 0.664 nan 8.310 nan 0.000 0.542 151 T N 1.734 116.300 114.554 0.019 0.000 4.341 151 T HA 0.179 4.531 4.350 0.002 0.000 0.215 151 T C 0.294 175.012 174.700 0.031 0.000 0.947 151 T CA -0.607 61.519 62.100 0.044 0.000 1.470 151 T CB -0.843 68.053 68.868 0.046 0.000 0.786 151 T HN 0.510 nan 8.240 nan 0.000 0.603 152 N N 0.501 119.213 118.700 0.019 0.000 2.453 152 N HA -0.059 4.682 4.740 0.002 0.000 0.183 152 N C 1.194 176.684 175.510 -0.034 0.000 1.041 152 N CA 0.848 53.878 53.050 -0.034 0.000 0.900 152 N CB -0.041 38.421 38.487 -0.042 0.000 0.961 152 N HN 0.678 nan 8.380 nan 0.000 0.443 153 Y N 2.305 122.560 120.300 -0.075 0.000 2.133 153 Y HA -0.150 4.401 4.550 0.002 0.000 0.287 153 Y C 1.657 177.527 175.900 -0.049 0.000 1.134 153 Y CA 1.573 59.641 58.100 -0.053 0.000 1.133 153 Y CB -0.217 38.223 38.460 -0.033 0.000 0.987 153 Y HN -0.091 nan 8.280 nan 0.000 0.502 154 D N 0.018 120.396 120.400 -0.038 0.000 2.097 154 D HA -0.140 4.501 4.640 0.002 0.000 0.195 154 D C 2.093 178.297 176.300 -0.160 0.000 0.989 154 D CA 1.508 55.439 54.000 -0.116 0.000 0.827 154 D CB -0.384 40.426 40.800 0.016 0.000 0.966 154 D HN 0.375 nan 8.370 nan 0.000 0.456 155 R N -0.107 120.317 120.500 -0.126 0.000 2.285 155 R HA 0.055 4.397 4.340 0.002 0.000 0.213 155 R C 1.677 177.840 176.300 -0.228 0.000 1.068 155 R CA 0.220 56.237 56.100 -0.138 0.000 1.004 155 R CB 0.205 30.445 30.300 -0.100 0.000 0.873 155 R HN 0.203 nan 8.270 nan 0.000 0.467 156 L N -0.138 120.895 121.223 -0.317 0.000 2.609 156 L HA 0.053 4.395 4.340 0.002 0.000 0.230 156 L C 1.737 178.315 176.870 -0.485 0.000 1.064 156 L CA 0.392 54.932 54.840 -0.499 0.000 0.873 156 L CB -0.071 41.657 42.059 -0.552 0.000 1.139 156 L HN 0.167 nan 8.230 nan 0.000 0.490 157 L N 0.731 121.747 121.223 -0.345 0.000 1.961 157 L HA -0.176 4.166 4.340 0.002 0.000 0.210 157 L C 2.471 179.284 176.870 -0.095 0.000 1.072 157 L CA 1.925 56.645 54.840 -0.201 0.000 0.749 157 L CB -0.656 41.191 42.059 -0.353 0.000 0.889 157 L HN 0.134 nan 8.230 nan 0.000 0.432 158 E N -0.026 120.100 120.200 -0.122 0.000 2.086 158 E HA -0.332 4.020 4.350 0.002 0.000 0.200 158 E C 2.060 178.629 176.600 -0.052 0.000 1.012 158 E CA 1.782 58.141 56.400 -0.068 0.000 0.812 158 E CB -0.396 29.263 29.700 -0.069 0.000 0.743 158 E HN 0.729 nan 8.360 nan 0.000 0.453 159 E N -0.264 119.866 120.200 -0.116 0.000 2.038 159 E HA -0.190 4.162 4.350 0.002 0.000 0.195 159 E C 1.993 178.586 176.600 -0.011 0.000 1.000 159 E CA 0.968 57.305 56.400 -0.105 0.000 0.803 159 E CB -0.164 29.415 29.700 -0.203 0.000 0.750 159 E HN 0.077 nan 8.360 nan 0.000 0.448 160 F N 0.958 120.881 119.950 -0.045 0.000 2.065 160 F HA -0.232 4.297 4.527 0.003 0.000 0.298 160 F C 2.333 178.113 175.800 -0.033 0.000 1.112 160 F CA 1.177 59.153 58.000 -0.040 0.000 1.212 160 F CB -0.980 37.988 39.000 -0.054 0.000 0.975 160 F HN 0.102 nan 8.300 nan 0.000 0.476 161 L N -0.225 121.097 121.223 0.164 0.000 1.970 161 L HA -0.259 4.082 4.340 0.002 0.000 0.212 161 L C 2.306 179.209 176.870 0.055 0.000 1.071 161 L CA 1.739 56.626 54.840 0.078 0.000 0.751 161 L CB -0.664 41.419 42.059 0.040 0.000 0.889 161 L HN 0.034 nan 8.230 nan 0.000 0.432 162 K N -0.161 120.264 120.400 0.041 0.000 2.585 162 K HA -0.081 4.241 4.320 0.002 0.000 0.194 162 K C 1.110 177.732 176.600 0.036 0.000 1.037 162 K CA 0.772 57.076 56.287 0.027 0.000 0.964 162 K CB 0.084 32.592 32.500 0.013 0.000 0.787 162 K HN 0.351 nan 8.250 nan 0.000 0.488 163 A N -1.211 121.645 122.820 0.061 0.000 2.551 163 A HA 0.361 4.682 4.320 0.002 0.000 0.252 163 A C 1.111 178.729 177.584 0.056 0.000 1.199 163 A CA 0.390 52.466 52.037 0.064 0.000 0.972 163 A CB 0.511 19.568 19.000 0.095 0.000 1.153 163 A HN 0.360 nan 8.150 nan 0.000 0.559 164 G N 0.289 109.117 108.800 0.047 0.000 2.284 164 G HA2 -0.326 3.635 3.960 0.002 0.000 0.230 164 G HA3 -0.326 3.635 3.960 0.002 0.000 0.230 164 G C 1.077 175.977 174.900 0.001 0.000 1.021 164 G CA 0.795 45.908 45.100 0.021 0.000 0.619 164 G HN 0.334 nan 8.290 nan 0.000 0.510 165 K N -0.102 120.301 120.400 0.005 0.000 2.293 165 K HA 0.162 4.484 4.320 0.002 0.000 0.204 165 K C 1.192 177.709 176.600 -0.137 0.000 1.045 165 K CA 1.722 57.946 56.287 -0.104 0.000 0.933 165 K CB 0.105 32.473 32.500 -0.220 0.000 0.736 165 K HN 0.648 nan 8.250 nan 0.000 0.463 166 I N 0.000 120.538 120.570 -0.053 0.000 2.984 166 I HA 0.000 4.171 4.170 0.002 0.000 0.288 166 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 166 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 166 I HN 0.000 nan 8.210 nan 0.000 0.494