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 3ko2_1_B DATA FIRST_RESID 6 DATA SEQUENCE TLQPTEAAYI AGFLDGDGSI YARLIPRPDY KDIKYQVELA ISFIQRKDKF DATA SEQUENCE PYLQDIYDQL GKRGTLRKDR GDGIADYTIW 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 0.000 174.699 174.700 -0.002 0.000 1.109 6 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 6 T CB 0.000 68.871 68.868 0.006 0.000 0.612 7 L N 3.741 124.970 121.223 0.010 0.000 2.433 7 L HA 0.406 4.743 4.340 -0.005 0.000 0.275 7 L C 0.479 177.363 176.870 0.023 0.000 1.128 7 L CA 0.274 55.124 54.840 0.016 0.000 0.875 7 L CB 0.501 42.582 42.059 0.036 0.000 1.171 7 L HN 0.536 nan 8.230 nan 0.000 0.463 8 Q N 6.442 126.246 119.800 0.005 0.000 2.394 8 Q HA 0.171 4.508 4.340 -0.005 0.000 0.248 8 Q C -1.597 174.406 176.000 0.004 0.000 0.992 8 Q CA -1.631 54.173 55.803 0.003 0.000 0.888 8 Q CB 0.298 29.025 28.738 -0.018 0.000 1.257 8 Q HN 0.446 nan 8.270 nan 0.000 0.462 9 P HA -0.121 nan 4.420 nan 0.000 0.218 9 P C 1.087 178.275 177.300 -0.187 0.000 1.149 9 P CA 1.595 64.693 63.100 -0.003 0.000 0.817 9 P CB 0.165 31.905 31.700 0.067 0.000 0.785 10 T N -3.602 110.882 114.554 -0.118 0.000 3.043 10 T HA 0.029 4.376 4.350 -0.005 0.000 0.263 10 T C 1.588 176.236 174.700 -0.088 0.000 1.094 10 T CA 0.651 62.675 62.100 -0.127 0.000 1.127 10 T CB -0.620 68.205 68.868 -0.072 0.000 0.905 10 T HN 0.191 nan 8.240 nan 0.000 0.490 11 E N 1.527 121.689 120.200 -0.064 0.000 2.158 11 E HA 0.181 4.528 4.350 -0.005 0.000 0.191 11 E C 2.516 179.132 176.600 0.027 0.000 0.982 11 E CA 0.760 57.148 56.400 -0.020 0.000 0.823 11 E CB -0.217 29.464 29.700 -0.031 0.000 0.766 11 E HN 0.639 nan 8.360 nan 0.000 0.468 12 A N 1.484 124.288 122.820 -0.027 0.000 1.929 12 A HA 0.017 4.334 4.320 -0.005 0.000 0.216 12 A C 2.369 179.907 177.584 -0.078 0.000 1.176 12 A CA 1.349 53.399 52.037 0.020 0.000 0.628 12 A CB -0.463 18.612 19.000 0.124 0.000 0.816 12 A HN 0.266 nan 8.150 nan 0.000 0.444 13 A N -1.438 121.127 122.820 -0.425 0.000 1.930 13 A HA -0.091 4.226 4.320 -0.005 0.000 0.217 13 A C 2.119 179.671 177.584 -0.052 0.000 1.175 13 A CA 1.565 53.346 52.037 -0.427 0.000 0.627 13 A CB -0.779 17.855 19.000 -0.609 0.000 0.815 13 A HN 0.733 nan 8.150 nan 0.000 0.443 14 Y N 0.400 120.645 120.300 -0.093 0.000 2.200 14 Y HA -0.149 4.398 4.550 -0.005 0.000 0.290 14 Y C 1.915 177.868 175.900 0.089 0.000 1.137 14 Y CA 1.929 60.025 58.100 -0.008 0.000 1.163 14 Y CB -0.176 38.261 38.460 -0.039 0.000 0.988 14 Y HN 0.257 nan 8.280 nan 0.000 0.518 15 I N 0.099 120.780 120.570 0.184 0.000 2.353 15 I HA -0.217 3.950 4.170 -0.005 0.000 0.248 15 I C 2.668 178.923 176.117 0.230 0.000 1.119 15 I CA 0.955 62.397 61.300 0.236 0.000 1.417 15 I CB -0.695 37.466 38.000 0.269 0.000 1.078 15 I HN 0.310 nan 8.210 nan 0.000 0.421 16 A N 0.998 123.914 122.820 0.160 0.000 1.940 16 A HA -0.162 4.155 4.320 -0.005 0.000 0.219 16 A C 2.405 180.036 177.584 0.079 0.000 1.176 16 A CA 2.111 54.233 52.037 0.142 0.000 0.631 16 A CB -1.344 17.772 19.000 0.192 0.000 0.814 16 A HN 0.470 nan 8.150 nan 0.000 0.446 17 G N -2.123 106.692 108.800 0.024 0.000 2.453 17 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.215 17 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.215 17 G C 1.379 176.261 174.900 -0.029 0.000 1.147 17 G CA 0.878 45.964 45.100 -0.022 0.000 0.802 17 G HN 0.442 nan 8.290 nan 0.000 0.535 18 F N 0.990 120.807 119.950 -0.223 0.000 2.186 18 F HA 0.098 4.622 4.527 -0.005 0.000 0.299 18 F C 2.180 177.994 175.800 0.024 0.000 1.090 18 F CA 0.775 58.685 58.000 -0.150 0.000 1.307 18 F CB -0.115 38.763 39.000 -0.203 0.000 1.019 18 F HN 0.106 nan 8.300 nan 0.000 0.489 19 L N 0.328 121.599 121.223 0.080 0.000 2.093 19 L HA -0.136 4.200 4.340 -0.005 0.000 0.208 19 L C 1.771 178.522 176.870 -0.198 0.000 1.085 19 L CA 1.889 56.643 54.840 -0.144 0.000 0.755 19 L CB -1.090 40.903 42.059 -0.110 0.000 0.904 19 L HN -0.051 nan 8.230 nan 0.000 0.435 20 D N -0.590 119.742 120.400 -0.114 0.000 2.309 20 D HA -0.065 4.571 4.640 -0.005 0.000 0.212 20 D C 1.875 178.097 176.300 -0.130 0.000 0.968 20 D CA 1.197 55.137 54.000 -0.100 0.000 0.882 20 D CB 0.089 40.858 40.800 -0.052 0.000 0.918 20 D HN 0.560 nan 8.370 nan 0.000 0.503 21 G N -0.635 108.050 108.800 -0.191 0.000 2.763 21 G HA2 -0.064 3.893 3.960 -0.005 0.000 0.205 21 G HA3 -0.064 3.893 3.960 -0.005 0.000 0.205 21 G C 0.988 175.738 174.900 -0.251 0.000 1.137 21 G CA -0.089 44.895 45.100 -0.194 0.000 0.839 21 G HN 0.014 nan 8.290 nan 0.000 0.596 22 D N 0.386 120.526 120.400 -0.433 0.000 2.431 22 D HA 0.290 4.927 4.640 -0.005 0.000 0.213 22 D C 1.006 177.108 176.300 -0.330 0.000 1.130 22 D CA 0.059 53.821 54.000 -0.397 0.000 0.834 22 D CB 1.031 41.502 40.800 -0.548 0.000 0.985 22 D HN 0.289 nan 8.370 nan 0.000 0.504 23 G N -0.704 107.886 108.800 -0.349 0.000 2.667 23 G HA2 0.547 4.504 3.960 -0.005 0.000 0.310 23 G HA3 0.547 4.504 3.960 -0.005 0.000 0.310 23 G C -0.972 173.780 174.900 -0.247 0.000 1.259 23 G CA -0.506 44.370 45.100 -0.372 0.000 1.019 23 G HN -0.013 nan 8.290 nan 0.000 0.496 24 S N -1.111 114.452 115.700 -0.229 0.000 2.566 24 S HA 0.578 5.045 4.470 -0.005 0.000 0.273 24 S C -1.287 173.304 174.600 -0.016 0.000 1.157 24 S CA -0.643 57.516 58.200 -0.070 0.000 0.938 24 S CB 0.953 64.160 63.200 0.011 0.000 1.087 24 S HN 0.456 nan 8.310 nan 0.000 0.474 25 I N 6.235 126.811 120.570 0.010 0.000 2.420 25 I HA 0.448 4.615 4.170 -0.005 0.000 0.282 25 I C -0.748 175.408 176.117 0.064 0.000 1.019 25 I CA -0.654 60.632 61.300 -0.024 0.000 1.130 25 I CB 0.839 38.799 38.000 -0.068 0.000 1.262 25 I HN 0.766 nan 8.210 nan 0.000 0.454 26 Y N 4.890 125.165 120.300 -0.041 0.000 2.705 26 Y HA 0.968 5.514 4.550 -0.006 0.000 0.332 26 Y C -0.873 175.024 175.900 -0.006 0.000 1.157 26 Y CA -1.365 56.721 58.100 -0.022 0.000 1.091 26 Y CB 1.547 39.996 38.460 -0.017 0.000 1.301 26 Y HN 0.418 nan 8.280 nan 0.000 0.488 27 A N 1.286 124.195 122.820 0.148 0.000 2.566 27 A HA 0.829 5.146 4.320 -0.005 0.000 0.297 27 A C -1.382 176.292 177.584 0.150 0.000 1.059 27 A CA -1.083 50.982 52.037 0.047 0.000 0.691 27 A CB 1.741 20.731 19.000 -0.017 0.000 1.282 27 A HN 1.050 nan 8.150 nan 0.000 0.401 28 R N 0.388 120.961 120.500 0.122 0.000 2.817 28 R HA 0.872 5.208 4.340 -0.005 0.000 0.268 28 R C -2.060 174.287 176.300 0.079 0.000 1.027 28 R CA -0.877 55.291 56.100 0.112 0.000 0.928 28 R CB 1.286 31.679 30.300 0.155 0.000 1.228 28 R HN 0.570 nan 8.270 nan 0.000 0.469 29 L N 2.026 123.292 121.223 0.073 0.000 2.345 29 L HA 0.487 4.824 4.340 -0.005 0.000 0.274 29 L C -1.028 175.930 176.870 0.146 0.000 0.999 29 L CA -0.593 54.308 54.840 0.102 0.000 0.849 29 L CB 1.418 43.491 42.059 0.023 0.000 1.220 29 L HN 0.595 nan 8.230 nan 0.000 0.422 30 I N 6.468 127.127 120.570 0.148 0.000 2.395 30 I HA 0.280 4.447 4.170 -0.005 0.000 0.289 30 I C -1.935 174.251 176.117 0.116 0.000 1.023 30 I CA -1.747 59.613 61.300 0.099 0.000 1.350 30 I CB 1.045 39.051 38.000 0.011 0.000 1.409 30 I HN 0.455 nan 8.210 nan 0.000 0.507 31 P HA 0.157 nan 4.420 nan 0.000 0.275 31 P C -0.947 176.175 177.300 -0.296 0.000 1.276 31 P CA -0.257 62.747 63.100 -0.161 0.000 0.782 31 P CB 0.334 31.996 31.700 -0.064 0.000 0.851 32 R N 5.774 125.969 120.500 -0.509 0.000 2.215 32 R HA 0.234 4.571 4.340 -0.005 0.000 0.336 32 R C -1.904 174.184 176.300 -0.353 0.000 0.996 32 R CA -1.906 53.872 56.100 -0.537 0.000 0.847 32 R CB 0.860 30.409 30.300 -1.251 0.000 1.127 32 R HN 0.303 nan 8.270 nan 0.000 0.465 33 P HA -0.109 nan 4.420 nan 0.000 0.225 33 P C 0.459 177.733 177.300 -0.043 0.000 1.148 33 P CA 1.062 64.093 63.100 -0.114 0.000 0.779 33 P CB 0.334 31.987 31.700 -0.077 0.000 0.780 34 D N -3.459 116.948 120.400 0.012 0.000 2.379 34 D HA -0.044 4.593 4.640 -0.005 0.000 0.208 34 D C 0.399 176.824 176.300 0.209 0.000 1.065 34 D CA -0.067 53.991 54.000 0.097 0.000 0.848 34 D CB -0.461 40.401 40.800 0.103 0.000 0.949 34 D HN 0.080 nan 8.370 nan 0.000 0.509 35 Y N 2.584 122.847 120.300 -0.062 0.000 2.426 35 Y HA 0.041 4.588 4.550 -0.006 0.000 0.344 35 Y C 1.989 177.850 175.900 -0.064 0.000 1.256 35 Y CA -1.031 57.034 58.100 -0.058 0.000 1.451 35 Y CB 0.821 39.240 38.460 -0.069 0.000 1.342 35 Y HN -0.147 nan 8.280 nan 0.000 0.600 36 K N 0.323 120.748 120.400 0.041 0.000 2.019 36 K HA -0.036 4.281 4.320 -0.005 0.000 0.209 36 K C 0.528 177.117 176.600 -0.017 0.000 1.032 36 K CA 1.992 58.273 56.287 -0.010 0.000 0.947 36 K CB -0.591 31.879 32.500 -0.050 0.000 0.757 36 K HN 0.593 nan 8.250 nan 0.000 0.444 37 D N 0.339 120.714 120.400 -0.042 0.000 2.652 37 D HA 0.272 4.908 4.640 -0.005 0.000 0.261 37 D C 0.186 176.448 176.300 -0.063 0.000 1.024 37 D CA 0.407 54.363 54.000 -0.074 0.000 0.958 37 D CB 0.511 41.239 40.800 -0.120 0.000 1.113 37 D HN 0.161 nan 8.370 nan 0.000 0.471 38 I N 1.927 122.458 120.570 -0.065 0.000 2.287 38 I HA 0.165 4.331 4.170 -0.005 0.000 0.290 38 I C 0.053 176.232 176.117 0.103 0.000 1.069 38 I CA -0.192 61.091 61.300 -0.029 0.000 1.237 38 I CB 0.975 38.790 38.000 -0.308 0.000 1.418 38 I HN -0.202 nan 8.210 nan 0.000 0.481 39 K N 6.833 127.243 120.400 0.016 0.000 3.216 39 K HA 0.255 4.572 4.320 -0.005 0.000 0.277 39 K C -1.280 174.918 176.600 -0.669 0.000 1.246 39 K CA 0.089 56.235 56.287 -0.236 0.000 1.227 39 K CB -0.272 32.017 32.500 -0.353 0.000 1.487 39 K HN 0.449 nan 8.250 nan 0.000 0.341 40 Y N -0.298 119.962 120.300 -0.067 0.000 2.482 40 Y HA 0.132 4.680 4.550 -0.004 0.000 0.334 40 Y C -0.345 175.600 175.900 0.075 0.000 1.091 40 Y CA -1.044 57.021 58.100 -0.059 0.000 1.027 40 Y CB 1.917 40.438 38.460 0.102 0.000 1.306 40 Y HN 0.100 nan 8.280 nan 0.000 0.446 41 Q N 2.633 122.516 119.800 0.138 0.000 2.271 41 Q HA 0.607 4.944 4.340 -0.005 0.000 0.258 41 Q C -1.512 174.636 176.000 0.247 0.000 0.936 41 Q CA -0.774 55.181 55.803 0.254 0.000 0.909 41 Q CB 1.597 30.407 28.738 0.120 0.000 1.253 41 Q HN 0.614 nan 8.270 nan 0.000 0.440 42 V N 4.326 124.394 119.914 0.257 0.000 2.408 42 V HA 0.231 4.348 4.120 -0.005 0.000 0.267 42 V C -0.174 175.936 176.094 0.026 0.000 1.047 42 V CA -0.150 62.223 62.300 0.121 0.000 0.937 42 V CB 1.098 32.958 31.823 0.060 0.000 0.999 42 V HN 0.786 nan 8.190 nan 0.000 0.472 43 E N 4.691 124.907 120.200 0.026 0.000 2.171 43 E HA 0.656 5.003 4.350 -0.005 0.000 0.271 43 E C -1.400 175.180 176.600 -0.033 0.000 0.916 43 E CA -0.597 55.806 56.400 0.004 0.000 0.774 43 E CB 1.495 31.206 29.700 0.018 0.000 1.128 43 E HN 0.598 nan 8.360 nan 0.000 0.403 44 L N 2.772 123.963 121.223 -0.054 0.000 2.365 44 L HA 0.893 5.229 4.340 -0.005 0.000 0.273 44 L C -0.518 176.267 176.870 -0.140 0.000 1.000 44 L CA -0.788 53.973 54.840 -0.131 0.000 0.819 44 L CB 1.842 43.842 42.059 -0.098 0.000 1.284 44 L HN 0.596 nan 8.230 nan 0.000 0.418 45 A N 3.443 126.041 122.820 -0.370 0.000 2.612 45 A HA 0.883 5.200 4.320 -0.005 0.000 0.293 45 A C -1.346 175.995 177.584 -0.405 0.000 1.075 45 A CA -0.516 51.313 52.037 -0.345 0.000 0.680 45 A CB 2.039 20.861 19.000 -0.297 0.000 1.279 45 A HN 0.751 nan 8.150 nan 0.000 0.411 46 I N -0.979 119.438 120.570 -0.254 0.000 2.647 46 I HA 0.881 5.048 4.170 -0.005 0.000 0.295 46 I C -0.340 175.640 176.117 -0.229 0.000 1.078 46 I CA -0.472 60.688 61.300 -0.232 0.000 1.048 46 I CB 2.436 40.298 38.000 -0.230 0.000 1.239 46 I HN 0.789 nan 8.210 nan 0.000 0.421 47 S N 3.814 119.372 115.700 -0.235 0.000 2.661 47 S HA 0.788 5.255 4.470 -0.005 0.000 0.285 47 S C -1.186 173.175 174.600 -0.399 0.000 1.138 47 S CA -0.682 57.414 58.200 -0.174 0.000 0.855 47 S CB 1.729 64.967 63.200 0.063 0.000 1.136 47 S HN 0.553 nan 8.310 nan 0.000 0.484 48 F N 0.358 120.333 119.950 0.042 0.000 2.507 48 F HA 0.627 5.151 4.527 -0.005 0.000 0.328 48 F C -0.783 175.095 175.800 0.131 0.000 1.136 48 F CA -0.760 57.305 58.000 0.108 0.000 0.930 48 F CB 1.485 40.661 39.000 0.293 0.000 1.166 48 F HN 0.393 nan 8.300 nan 0.000 0.436 49 I N 2.981 123.669 120.570 0.196 0.000 2.441 49 I HA 0.638 4.805 4.170 -0.005 0.000 0.295 49 I C -0.585 175.633 176.117 0.169 0.000 0.994 49 I CA -0.538 60.858 61.300 0.160 0.000 1.144 49 I CB 1.837 39.878 38.000 0.068 0.000 1.314 49 I HN 0.516 nan 8.210 nan 0.000 0.445 50 Q N 3.550 123.465 119.800 0.192 0.000 2.438 50 Q HA 0.395 4.732 4.340 -0.005 0.000 0.272 50 Q C -0.821 175.283 176.000 0.173 0.000 0.994 50 Q CA -0.764 55.155 55.803 0.195 0.000 0.887 50 Q CB 1.682 30.587 28.738 0.279 0.000 1.432 50 Q HN 0.535 nan 8.270 nan 0.000 0.392 51 R N 1.766 122.349 120.500 0.138 0.000 2.697 51 R HA -0.019 4.318 4.340 -0.005 0.000 0.265 51 R C 0.880 177.272 176.300 0.153 0.000 1.009 51 R CA 0.967 57.139 56.100 0.120 0.000 1.099 51 R CB 0.569 30.924 30.300 0.092 0.000 0.965 51 R HN 0.800 nan 8.270 nan 0.000 0.428 52 K N 2.542 123.019 120.400 0.127 0.000 2.280 52 K HA -0.159 4.158 4.320 -0.005 0.000 0.202 52 K C 0.777 177.467 176.600 0.151 0.000 1.047 52 K CA 1.677 58.046 56.287 0.136 0.000 0.942 52 K CB -0.011 32.525 32.500 0.060 0.000 0.739 52 K HN 0.700 nan 8.250 nan 0.000 0.457 53 D N 2.104 122.583 120.400 0.131 0.000 2.149 53 D HA -0.177 4.460 4.640 -0.005 0.000 0.201 53 D C 1.110 177.527 176.300 0.195 0.000 0.972 53 D CA 1.054 55.133 54.000 0.132 0.000 0.835 53 D CB -0.199 40.660 40.800 0.098 0.000 0.966 53 D HN 0.295 nan 8.370 nan 0.000 0.476 54 K N -0.400 120.137 120.400 0.228 0.000 2.551 54 K HA 0.050 4.367 4.320 -0.005 0.000 0.192 54 K C 1.434 178.242 176.600 0.346 0.000 1.027 54 K CA -0.363 56.119 56.287 0.326 0.000 1.059 54 K CB -0.377 32.267 32.500 0.241 0.000 0.831 54 K HN 0.063 nan 8.250 nan 0.000 0.508 55 F N 2.981 123.007 119.950 0.127 0.000 2.106 55 F HA -0.247 4.277 4.527 -0.005 0.000 0.299 55 F C -1.142 174.669 175.800 0.018 0.000 1.082 55 F CA 1.634 59.676 58.000 0.069 0.000 1.244 55 F CB -0.656 38.357 39.000 0.022 0.000 0.997 55 F HN 0.067 nan 8.300 nan 0.000 0.486 56 P HA -0.192 nan 4.420 nan 0.000 0.219 56 P C 0.978 178.046 177.300 -0.387 0.000 1.146 56 P CA 1.717 64.658 63.100 -0.266 0.000 0.808 56 P CB -0.334 31.214 31.700 -0.254 0.000 0.779 57 Y N -1.085 119.090 120.300 -0.208 0.000 2.314 57 Y HA -0.082 4.465 4.550 -0.005 0.000 0.293 57 Y C 2.291 178.008 175.900 -0.304 0.000 1.129 57 Y CA 0.855 58.820 58.100 -0.225 0.000 1.201 57 Y CB -1.103 37.254 38.460 -0.172 0.000 0.999 57 Y HN -0.129 nan 8.280 nan 0.000 0.541 58 L N -0.415 120.686 121.223 -0.203 0.000 2.027 58 L HA -0.269 4.068 4.340 -0.005 0.000 0.206 58 L C 2.610 179.172 176.870 -0.512 0.000 1.074 58 L CA 1.644 56.294 54.840 -0.318 0.000 0.745 58 L CB -0.658 41.215 42.059 -0.310 0.000 0.898 58 L HN 0.222 nan 8.230 nan 0.000 0.433 59 Q N 0.152 119.555 119.800 -0.663 0.000 2.077 59 Q HA -0.278 4.059 4.340 -0.005 0.000 0.206 59 Q C 1.795 177.628 176.000 -0.280 0.000 0.989 59 Q CA 2.174 57.660 55.803 -0.528 0.000 0.853 59 Q CB 0.012 28.453 28.738 -0.495 0.000 0.907 59 Q HN 0.453 nan 8.270 nan 0.000 0.418 60 D N 0.240 120.478 120.400 -0.269 0.000 2.106 60 D HA -0.197 4.440 4.640 -0.005 0.000 0.191 60 D C 1.947 178.138 176.300 -0.182 0.000 0.997 60 D CA 1.626 55.506 54.000 -0.200 0.000 0.834 60 D CB -0.345 40.333 40.800 -0.204 0.000 0.956 60 D HN 0.408 nan 8.370 nan 0.000 0.448 61 I N 0.183 120.624 120.570 -0.214 0.000 2.163 61 I HA -0.318 3.849 4.170 -0.005 0.000 0.243 61 I C 2.478 178.496 176.117 -0.166 0.000 1.085 61 I CA 1.076 62.262 61.300 -0.190 0.000 1.347 61 I CB -0.550 37.275 38.000 -0.292 0.000 1.044 61 I HN 0.010 nan 8.210 nan 0.000 0.408 62 Y N 2.352 122.361 120.300 -0.484 0.000 2.102 62 Y HA -0.358 4.189 4.550 -0.005 0.000 0.280 62 Y C 2.182 177.934 175.900 -0.246 0.000 1.178 62 Y CA 2.073 59.833 58.100 -0.567 0.000 1.146 62 Y CB -0.405 37.540 38.460 -0.858 0.000 0.968 62 Y HN 0.206 nan 8.280 nan 0.000 0.504 63 D N -0.187 120.085 120.400 -0.214 0.000 2.117 63 D HA -0.174 4.463 4.640 -0.005 0.000 0.198 63 D C 2.115 178.301 176.300 -0.190 0.000 0.982 63 D CA 1.558 55.425 54.000 -0.222 0.000 0.828 63 D CB -0.379 40.357 40.800 -0.106 0.000 0.967 63 D HN 0.573 nan 8.370 nan 0.000 0.464 64 Q N -0.199 119.516 119.800 -0.141 0.000 2.170 64 Q HA 0.002 4.339 4.340 -0.005 0.000 0.203 64 Q C 1.523 177.478 176.000 -0.075 0.000 0.976 64 Q CA 0.560 56.306 55.803 -0.094 0.000 0.858 64 Q CB 0.084 28.779 28.738 -0.073 0.000 0.907 64 Q HN 0.293 nan 8.270 nan 0.000 0.433 65 L N -0.009 121.163 121.223 -0.085 0.000 2.688 65 L HA 0.209 4.546 4.340 -0.005 0.000 0.234 65 L C 0.604 177.405 176.870 -0.115 0.000 1.192 65 L CA -0.057 54.755 54.840 -0.047 0.000 0.984 65 L CB -0.306 41.778 42.059 0.042 0.000 1.232 65 L HN 0.292 nan 8.230 nan 0.000 0.465 66 G N 0.996 109.698 108.800 -0.163 0.000 2.272 66 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.280 66 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.280 66 G C 0.654 175.373 174.900 -0.300 0.000 1.067 66 G CA 0.463 45.459 45.100 -0.174 0.000 0.902 66 G HN 0.557 nan 8.290 nan 0.000 0.500 67 K N -2.181 117.853 120.400 -0.610 0.000 3.104 67 K HA -0.255 4.062 4.320 -0.005 0.000 0.285 67 K C 1.091 177.280 176.600 -0.684 0.000 1.136 67 K CA 1.605 57.210 56.287 -1.135 0.000 0.842 67 K CB -0.635 31.541 32.500 -0.541 0.000 1.217 67 K HN 0.786 nan 8.250 nan 0.000 0.467 68 R N 0.701 120.956 120.500 -0.408 0.000 2.490 68 R HA 0.380 4.717 4.340 -0.005 0.000 0.280 68 R C 1.031 177.230 176.300 -0.169 0.000 1.077 68 R CA 0.513 56.412 56.100 -0.335 0.000 1.065 68 R CB 0.978 31.053 30.300 -0.375 0.000 1.003 68 R HN 0.369 nan 8.270 nan 0.000 0.470 69 G N 0.922 109.529 108.800 -0.322 0.000 2.582 69 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.222 69 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.222 69 G C -0.809 174.105 174.900 0.022 0.000 1.311 69 G CA -0.420 44.507 45.100 -0.287 0.000 0.915 69 G HN 0.745 nan 8.290 nan 0.000 0.528 70 T N -1.637 112.901 114.554 -0.027 0.000 2.879 70 T HA 0.696 5.043 4.350 -0.005 0.000 0.290 70 T C 0.042 174.856 174.700 0.190 0.000 0.993 70 T CA -0.650 61.522 62.100 0.120 0.000 0.975 70 T CB 1.738 70.721 68.868 0.192 0.000 0.981 70 T HN 0.811 nan 8.240 nan 0.000 0.439 71 L N 2.364 123.615 121.223 0.047 0.000 2.439 71 L HA 0.639 4.975 4.340 -0.005 0.000 0.261 71 L C 0.730 177.702 176.870 0.171 0.000 1.153 71 L CA -0.697 54.183 54.840 0.067 0.000 0.808 71 L CB 0.904 42.850 42.059 -0.189 0.000 1.126 71 L HN 0.675 nan 8.230 nan 0.000 0.460 72 R N 0.990 121.652 120.500 0.271 0.000 2.531 72 R HA 0.208 4.544 4.340 -0.005 0.000 0.293 72 R C 0.107 176.512 176.300 0.176 0.000 1.124 72 R CA -0.562 55.652 56.100 0.190 0.000 0.945 72 R CB 1.116 31.520 30.300 0.173 0.000 1.195 72 R HN 0.524 nan 8.270 nan 0.000 0.433 73 K N 0.884 121.218 120.400 -0.110 0.000 2.209 73 K HA -0.101 4.216 4.320 -0.005 0.000 0.204 73 K C -0.096 176.411 176.600 -0.156 0.000 1.048 73 K CA 1.341 57.345 56.287 -0.473 0.000 0.940 73 K CB 0.117 32.230 32.500 -0.645 0.000 0.729 73 K HN 0.388 nan 8.250 nan 0.000 0.451 74 D N -1.393 118.978 120.400 -0.049 0.000 2.548 74 D HA 0.128 4.765 4.640 -0.005 0.000 0.214 74 D C -0.034 176.282 176.300 0.028 0.000 1.345 74 D CA -0.275 53.723 54.000 -0.004 0.000 0.945 74 D CB 0.753 41.532 40.800 -0.035 0.000 1.499 74 D HN -0.164 nan 8.370 nan 0.000 0.579 75 R N 1.978 122.510 120.500 0.054 0.000 2.105 75 R HA 0.096 4.433 4.340 -0.005 0.000 0.239 75 R C 1.230 177.551 176.300 0.035 0.000 1.135 75 R CA 1.141 57.275 56.100 0.056 0.000 0.967 75 R CB 0.123 30.460 30.300 0.062 0.000 0.861 75 R HN 0.581 nan 8.270 nan 0.000 0.442 76 G N 1.143 109.959 108.800 0.025 0.000 2.174 76 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.140 76 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.140 76 G C -0.371 174.538 174.900 0.016 0.000 1.031 76 G CA 0.094 45.204 45.100 0.016 0.000 0.728 76 G HN 0.434 nan 8.290 nan 0.000 0.496 77 D N -0.974 119.438 120.400 0.021 0.000 2.712 77 D HA 0.404 5.040 4.640 -0.005 0.000 0.300 77 D C 1.399 177.713 176.300 0.024 0.000 1.521 77 D CA 0.114 54.126 54.000 0.019 0.000 0.790 77 D CB -0.241 40.570 40.800 0.019 0.000 1.155 77 D HN 1.420 nan 8.370 nan 0.000 0.456 78 G N 0.597 109.411 108.800 0.023 0.000 2.168 78 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.263 78 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.263 78 G C -0.017 174.912 174.900 0.047 0.000 0.977 78 G CA 0.398 45.514 45.100 0.028 0.000 0.659 78 G HN 0.409 nan 8.290 nan 0.000 0.533 79 I N 0.811 121.414 120.570 0.056 0.000 2.460 79 I HA 0.751 4.918 4.170 -0.005 0.000 0.298 79 I C 0.651 176.833 176.117 0.110 0.000 0.989 79 I CA -1.023 60.327 61.300 0.083 0.000 1.173 79 I CB 1.361 39.404 38.000 0.073 0.000 1.338 79 I HN 0.312 nan 8.210 nan 0.000 0.456 80 A N 5.023 127.942 122.820 0.165 0.000 2.325 80 A HA 0.766 5.082 4.320 -0.005 0.000 0.333 80 A C -0.783 176.950 177.584 0.248 0.000 1.155 80 A CA -0.438 51.741 52.037 0.236 0.000 0.814 80 A CB 1.046 20.283 19.000 0.395 0.000 1.206 80 A HN 0.770 nan 8.150 nan 0.000 0.482 81 D N -0.887 119.674 120.400 0.268 0.000 2.552 81 D HA 0.483 5.120 4.640 -0.005 0.000 0.239 81 D C -1.540 174.973 176.300 0.355 0.000 1.139 81 D CA -0.424 53.745 54.000 0.282 0.000 0.914 81 D CB 1.236 42.166 40.800 0.217 0.000 1.461 81 D HN 0.396 nan 8.370 nan 0.000 0.462 82 Y N 0.219 120.647 120.300 0.214 0.000 2.333 82 Y HA 0.508 5.055 4.550 -0.005 0.000 0.324 82 Y C -1.568 174.444 175.900 0.187 0.000 1.033 82 Y CA -0.744 57.461 58.100 0.174 0.000 1.224 82 Y CB 1.506 40.054 38.460 0.146 0.000 1.120 82 Y HN 0.413 nan 8.280 nan 0.000 0.457 83 T N 7.528 122.073 114.554 -0.015 0.000 2.829 83 T HA 0.636 4.983 4.350 -0.005 0.000 0.280 83 T C -0.361 173.926 174.700 -0.688 0.000 0.999 83 T CA -0.510 61.447 62.100 -0.238 0.000 0.983 83 T CB 1.176 70.081 68.868 0.062 0.000 0.968 83 T HN 0.511 nan 8.240 nan 0.000 0.446 84 I N 3.608 123.767 120.570 -0.684 0.000 2.495 84 I HA 0.385 4.552 4.170 -0.005 0.000 0.277 84 I C -0.347 175.486 176.117 -0.473 0.000 1.045 84 I CA -0.875 60.006 61.300 -0.699 0.000 1.135 84 I CB 0.736 38.480 38.000 -0.427 0.000 1.241 84 I HN 0.542 nan 8.210 nan 0.000 0.469 85 W N 3.950 125.256 121.300 0.010 0.000 2.578 85 W HA 0.819 5.476 4.660 -0.006 0.000 0.353 85 W C 0.381 176.942 176.519 0.070 0.000 1.088 85 W CA -1.310 56.036 57.345 0.002 0.000 1.235 85 W CB 1.339 30.802 29.460 0.005 0.000 1.362 85 W HN 0.686 nan 8.180 nan 0.000 0.592 86 G N 0.493 109.475 108.800 0.303 0.000 2.911 86 G HA2 -0.108 3.849 3.960 -0.005 0.000 0.686 86 G HA3 -0.108 3.849 3.960 -0.005 0.000 0.686 86 G C 0.349 175.296 174.900 0.079 0.000 1.136 86 G CA -0.242 44.974 45.100 0.192 0.000 0.764 86 G HN 0.943 nan 8.290 nan 0.000 0.626 87 S N 0.447 116.148 115.700 0.002 0.000 2.447 87 S HA -0.090 4.377 4.470 -0.005 0.000 0.233 87 S C 2.262 176.845 174.600 -0.028 0.000 1.006 87 S CA 2.278 60.464 58.200 -0.024 0.000 0.957 87 S CB -0.281 62.885 63.200 -0.058 0.000 0.773 87 S HN 1.120 nan 8.310 nan 0.000 0.507 88 T N 2.131 116.643 114.554 -0.069 0.000 2.622 88 T HA -0.139 4.208 4.350 -0.005 0.000 0.266 88 T C 1.697 176.312 174.700 -0.141 0.000 1.047 88 T CA 1.787 63.798 62.100 -0.148 0.000 1.159 88 T CB -0.646 68.053 68.868 -0.282 0.000 0.863 88 T HN 0.579 nan 8.240 nan 0.000 0.422 89 H N 0.451 119.531 119.070 0.015 0.000 2.357 89 H HA 0.099 4.652 4.556 -0.006 0.000 0.301 89 H C 2.152 177.474 175.328 -0.010 0.000 1.082 89 H CA 0.870 56.916 56.048 -0.003 0.000 1.342 89 H CB -0.487 29.261 29.762 -0.023 0.000 1.389 89 H HN 0.183 nan 8.280 nan 0.000 0.511 90 L N 1.278 122.560 121.223 0.097 0.000 2.456 90 L HA -0.088 4.249 4.340 -0.005 0.000 0.224 90 L C 2.254 179.139 176.870 0.025 0.000 1.148 90 L CA 1.134 55.997 54.840 0.039 0.000 0.825 90 L CB -0.531 41.532 42.059 0.007 0.000 0.937 90 L HN 0.248 nan 8.230 nan 0.000 0.450 91 S N -2.483 113.229 115.700 0.021 0.000 2.548 91 S HA 0.161 4.628 4.470 -0.005 0.000 0.215 91 S C 1.659 176.272 174.600 0.022 0.000 0.976 91 S CA 0.143 58.352 58.200 0.015 0.000 0.908 91 S CB -0.089 63.115 63.200 0.006 0.000 0.781 91 S HN 0.390 nan 8.310 nan 0.000 0.519 92 I N 0.197 120.787 120.570 0.034 0.000 3.300 92 I HA 0.216 4.382 4.170 -0.005 0.000 0.279 92 I C 2.002 178.148 176.117 0.048 0.000 1.172 92 I CA 0.209 61.532 61.300 0.039 0.000 1.431 92 I CB -0.065 37.963 38.000 0.046 0.000 1.240 92 I HN 0.172 nan 8.210 nan 0.000 0.453 93 I N 0.967 121.572 120.570 0.059 0.000 2.130 93 I HA -0.245 3.922 4.170 -0.005 0.000 0.234 93 I C 2.465 178.617 176.117 0.058 0.000 1.067 93 I CA 1.412 62.749 61.300 0.063 0.000 1.339 93 I CB -0.390 37.648 38.000 0.064 0.000 1.073 93 I HN 0.117 nan 8.210 nan 0.000 0.405 94 L N 0.736 121.984 121.223 0.043 0.000 2.011 94 L HA -0.241 4.096 4.340 -0.005 0.000 0.225 94 L C -0.346 176.545 176.870 0.034 0.000 1.084 94 L CA 2.100 56.959 54.840 0.033 0.000 0.791 94 L CB -2.224 39.842 42.059 0.013 0.000 0.898 94 L HN 0.197 nan 8.230 nan 0.000 0.440 95 P HA -0.148 nan 4.420 nan 0.000 0.222 95 P C 0.688 178.003 177.300 0.025 0.000 1.142 95 P CA 1.310 64.419 63.100 0.015 0.000 0.788 95 P CB -0.063 31.645 31.700 0.014 0.000 0.767 96 D N -1.753 118.680 120.400 0.056 0.000 2.347 96 D HA 0.057 4.694 4.640 -0.005 0.000 0.213 96 D C 1.670 178.064 176.300 0.157 0.000 0.985 96 D CA 0.754 54.812 54.000 0.096 0.000 0.879 96 D CB 0.095 40.956 40.800 0.101 0.000 0.919 96 D HN 0.253 nan 8.370 nan 0.000 0.526 97 L N -0.787 120.511 121.223 0.124 0.000 2.547 97 L HA 0.062 4.399 4.340 -0.005 0.000 0.218 97 L C 2.257 179.186 176.870 0.097 0.000 1.048 97 L CA 0.096 55.042 54.840 0.176 0.000 0.859 97 L CB -0.008 42.138 42.059 0.145 0.000 1.128 97 L HN -0.202 nan 8.230 nan 0.000 0.483 98 V N 1.290 121.217 119.914 0.022 0.000 2.277 98 V HA -0.225 3.892 4.120 -0.005 0.000 0.253 98 V C -0.329 175.716 176.094 -0.082 0.000 1.067 98 V CA 2.350 64.637 62.300 -0.021 0.000 1.047 98 V CB -1.672 30.133 31.823 -0.030 0.000 0.649 98 V HN 0.324 nan 8.190 nan 0.000 0.447 99 P HA -0.134 nan 4.420 nan 0.000 0.221 99 P C 1.053 178.111 177.300 -0.403 0.000 1.145 99 P CA 1.613 64.485 63.100 -0.379 0.000 0.795 99 P CB -0.099 31.216 31.700 -0.642 0.000 0.775 100 Y N -2.258 118.054 120.300 0.021 0.000 2.498 100 Y HA 0.204 4.751 4.550 -0.005 0.000 0.259 100 Y C 1.279 177.189 175.900 0.017 0.000 1.086 100 Y CA -0.713 57.401 58.100 0.024 0.000 1.287 100 Y CB -0.277 38.206 38.460 0.038 0.000 1.146 100 Y HN -0.217 nan 8.280 nan 0.000 0.523 101 L N 1.105 122.406 121.223 0.130 0.000 2.506 101 L HA 0.005 4.342 4.340 -0.005 0.000 0.281 101 L C 1.002 177.895 176.870 0.039 0.000 1.228 101 L CA 0.724 55.606 54.840 0.070 0.000 0.850 101 L CB 0.662 42.742 42.059 0.036 0.000 1.110 101 L HN 0.262 nan 8.230 nan 0.000 0.496 102 R N 1.980 122.494 120.500 0.024 0.000 3.007 102 R HA 0.262 4.599 4.340 -0.005 0.000 0.162 102 R C 1.779 178.076 176.300 -0.005 0.000 1.083 102 R CA -0.088 56.018 56.100 0.010 0.000 1.093 102 R CB -0.134 30.175 30.300 0.015 0.000 1.305 102 R HN 0.487 nan 8.270 nan 0.000 0.511 103 I N 1.664 122.227 120.570 -0.011 0.000 2.315 103 I HA -0.190 3.977 4.170 -0.005 0.000 0.248 103 I C 1.043 177.146 176.117 -0.025 0.000 1.117 103 I CA 1.503 62.791 61.300 -0.021 0.000 1.404 103 I CB -0.042 37.940 38.000 -0.029 0.000 1.071 103 I HN 0.093 nan 8.210 nan 0.000 0.419 104 K N 0.487 120.870 120.400 -0.028 0.000 2.576 104 K HA 0.087 4.404 4.320 -0.005 0.000 0.209 104 K C 1.438 178.023 176.600 -0.025 0.000 1.049 104 K CA -0.150 56.118 56.287 -0.031 0.000 1.140 104 K CB 0.491 32.962 32.500 -0.048 0.000 0.871 104 K HN 0.121 nan 8.250 nan 0.000 0.479 105 K N 2.056 122.445 120.400 -0.018 0.000 2.026 105 K HA -0.138 4.179 4.320 -0.005 0.000 0.208 105 K C 1.369 177.957 176.600 -0.021 0.000 1.048 105 K CA 1.450 57.727 56.287 -0.017 0.000 0.929 105 K CB 0.209 32.699 32.500 -0.016 0.000 0.713 105 K HN 0.019 nan 8.250 nan 0.000 0.439 106 K N 0.419 120.806 120.400 -0.022 0.000 2.020 106 K HA -0.240 4.077 4.320 -0.005 0.000 0.212 106 K C 2.358 178.947 176.600 -0.019 0.000 1.050 106 K CA 2.103 58.377 56.287 -0.023 0.000 0.929 106 K CB -0.181 32.306 32.500 -0.023 0.000 0.714 106 K HN 0.137 nan 8.250 nan 0.000 0.443 107 Q N 0.248 120.037 119.800 -0.018 0.000 1.998 107 Q HA -0.218 4.119 4.340 -0.005 0.000 0.209 107 Q C 2.110 178.098 176.000 -0.019 0.000 1.002 107 Q CA 2.331 58.124 55.803 -0.017 0.000 0.858 107 Q CB -0.621 28.105 28.738 -0.020 0.000 0.932 107 Q HN 0.422 nan 8.270 nan 0.000 0.416 108 A N 0.454 123.260 122.820 -0.024 0.000 1.927 108 A HA -0.320 3.996 4.320 -0.005 0.000 0.220 108 A C 1.806 179.384 177.584 -0.010 0.000 1.185 108 A CA 2.220 54.244 52.037 -0.022 0.000 0.639 108 A CB -1.009 17.980 19.000 -0.019 0.000 0.820 108 A HN 0.571 nan 8.150 nan 0.000 0.451 109 N N -1.237 117.458 118.700 -0.009 0.000 2.270 109 N HA -0.094 4.643 4.740 -0.005 0.000 0.181 109 N C 1.893 177.418 175.510 0.025 0.000 1.016 109 N CA 0.764 53.813 53.050 -0.001 0.000 0.870 109 N CB -0.057 38.417 38.487 -0.021 0.000 0.979 109 N HN 0.315 nan 8.380 nan 0.000 0.431 110 R N 0.854 121.368 120.500 0.023 0.000 2.075 110 R HA 0.002 4.338 4.340 -0.005 0.000 0.232 110 R C 1.980 178.317 176.300 0.062 0.000 1.126 110 R CA 0.673 56.809 56.100 0.061 0.000 0.963 110 R CB -0.772 29.547 30.300 0.032 0.000 0.858 110 R HN 0.284 nan 8.270 nan 0.000 0.435 111 I N 1.128 121.707 120.570 0.015 0.000 2.076 111 I HA -0.282 3.885 4.170 -0.005 0.000 0.237 111 I C 2.391 178.512 176.117 0.007 0.000 1.059 111 I CA 1.163 62.457 61.300 -0.011 0.000 1.317 111 I CB -1.030 36.947 38.000 -0.038 0.000 1.037 111 I HN 0.062 nan 8.210 nan 0.000 0.398 112 L N 0.350 121.585 121.223 0.021 0.000 2.103 112 L HA -0.288 4.049 4.340 -0.005 0.000 0.215 112 L C 2.697 179.613 176.870 0.076 0.000 1.080 112 L CA 1.894 56.756 54.840 0.036 0.000 0.764 112 L CB -1.338 40.742 42.059 0.035 0.000 0.890 112 L HN 0.404 nan 8.230 nan 0.000 0.435 113 H N -1.096 117.966 119.070 -0.013 0.000 2.363 113 H HA -0.070 4.484 4.556 -0.004 0.000 0.301 113 H C 2.397 177.724 175.328 -0.001 0.000 1.074 113 H CA 1.456 57.499 56.048 -0.008 0.000 1.354 113 H CB 0.256 30.009 29.762 -0.015 0.000 1.397 113 H HN 0.297 nan 8.280 nan 0.000 0.516 114 I N 0.852 121.363 120.570 -0.097 0.000 2.264 114 I HA -0.298 3.869 4.170 -0.005 0.000 0.248 114 I C 2.372 178.448 176.117 -0.068 0.000 1.111 114 I CA 1.027 62.248 61.300 -0.133 0.000 1.382 114 I CB -0.163 37.790 38.000 -0.078 0.000 1.060 114 I HN 0.297 nan 8.210 nan 0.000 0.418 115 I N 1.416 121.965 120.570 -0.035 0.000 2.226 115 I HA -0.296 3.871 4.170 -0.005 0.000 0.245 115 I C 2.061 178.200 176.117 0.037 0.000 1.100 115 I CA 1.804 63.103 61.300 -0.002 0.000 1.374 115 I CB -0.519 37.477 38.000 -0.006 0.000 1.057 115 I HN 0.452 nan 8.210 nan 0.000 0.413 116 N N 1.003 119.708 118.700 0.008 0.000 2.463 116 N HA -0.068 4.668 4.740 -0.005 0.000 0.181 116 N C 1.348 176.857 175.510 -0.001 0.000 1.078 116 N CA 0.847 53.909 53.050 0.019 0.000 0.902 116 N CB -0.413 38.094 38.487 0.034 0.000 0.970 116 N HN 0.342 nan 8.380 nan 0.000 0.451 117 L N -1.527 119.667 121.223 -0.049 0.000 2.616 117 L HA 0.218 4.555 4.340 -0.005 0.000 0.229 117 L C 1.509 178.378 176.870 -0.001 0.000 1.110 117 L CA -0.068 54.731 54.840 -0.067 0.000 0.884 117 L CB -0.212 41.730 42.059 -0.195 0.000 1.115 117 L HN 0.082 nan 8.230 nan 0.000 0.481 118 Y N 2.225 122.489 120.300 -0.060 0.000 2.286 118 Y HA -0.014 4.533 4.550 -0.006 0.000 0.293 118 Y C -0.592 175.325 175.900 0.028 0.000 1.124 118 Y CA 0.951 59.039 58.100 -0.020 0.000 1.178 118 Y CB -0.967 37.485 38.460 -0.013 0.000 1.010 118 Y HN 0.086 nan 8.280 nan 0.000 0.536 119 P HA -0.154 nan 4.420 nan 0.000 0.219 119 P C 1.043 178.257 177.300 -0.144 0.000 1.146 119 P CA 1.622 64.668 63.100 -0.091 0.000 0.808 119 P CB 0.041 31.755 31.700 0.023 0.000 0.779 120 Q N -1.975 117.762 119.800 -0.106 0.000 2.356 120 Q HA 0.242 4.578 4.340 -0.005 0.000 0.205 120 Q C 1.639 177.596 176.000 -0.072 0.000 0.901 120 Q CA 0.548 56.308 55.803 -0.072 0.000 0.938 120 Q CB 0.065 28.783 28.738 -0.033 0.000 1.081 120 Q HN 0.193 nan 8.270 nan 0.000 0.517 121 A N -0.086 122.665 122.820 -0.115 0.000 2.252 121 A HA -0.012 4.305 4.320 -0.005 0.000 0.213 121 A C 1.857 179.496 177.584 0.091 0.000 1.188 121 A CA 0.281 52.319 52.037 0.002 0.000 0.863 121 A CB 0.215 19.217 19.000 0.003 0.000 0.893 121 A HN 0.083 nan 8.150 nan 0.000 0.495 122 Q N 0.039 119.726 119.800 -0.189 0.000 2.297 122 Q HA 0.031 4.368 4.340 -0.005 0.000 0.204 122 Q C 0.636 176.593 176.000 -0.071 0.000 0.962 122 Q CA 1.457 57.170 55.803 -0.149 0.000 0.879 122 Q CB -0.038 28.414 28.738 -0.477 0.000 0.947 122 Q HN 0.307 nan 8.270 nan 0.000 0.462 123 K N 0.079 120.432 120.400 -0.078 0.000 2.646 123 K HA 0.282 4.598 4.320 -0.005 0.000 0.206 123 K C -1.134 175.423 176.600 -0.073 0.000 1.069 123 K CA -0.129 56.107 56.287 -0.084 0.000 1.067 123 K CB 0.519 32.969 32.500 -0.083 0.000 0.807 123 K HN -0.034 nan 8.250 nan 0.000 0.482 124 N N 0.018 118.696 118.700 -0.037 0.000 2.621 124 N HA 0.232 4.969 4.740 -0.005 0.000 0.271 124 N C -2.520 173.001 175.510 0.019 0.000 1.181 124 N CA -1.928 51.107 53.050 -0.025 0.000 0.805 124 N CB 1.652 40.139 38.487 -0.000 0.000 1.351 124 N HN -0.194 nan 8.380 nan 0.000 0.539 125 P HA -0.175 nan 4.420 nan 0.000 0.216 125 P C 1.411 178.811 177.300 0.166 0.000 1.154 125 P CA 1.252 64.260 63.100 -0.152 0.000 0.865 125 P CB 0.391 31.732 31.700 -0.599 0.000 0.789 126 S N -1.173 114.586 115.700 0.099 0.000 2.382 126 S HA -0.171 4.296 4.470 -0.005 0.000 0.228 126 S C 1.797 176.503 174.600 0.177 0.000 1.027 126 S CA 1.408 59.697 58.200 0.148 0.000 0.991 126 S CB -0.548 62.703 63.200 0.085 0.000 0.823 126 S HN 0.080 nan 8.310 nan 0.000 0.469 127 K N -0.650 119.842 120.400 0.153 0.000 2.137 127 K HA 0.090 4.407 4.320 -0.005 0.000 0.202 127 K C 1.770 178.477 176.600 0.177 0.000 1.052 127 K CA 1.010 57.375 56.287 0.130 0.000 0.961 127 K CB -0.353 32.192 32.500 0.075 0.000 0.741 127 K HN 0.414 nan 8.250 nan 0.000 0.452 128 F N 1.974 121.992 119.950 0.113 0.000 2.202 128 F HA -0.205 4.319 4.527 -0.004 0.000 0.301 128 F C 1.739 177.655 175.800 0.194 0.000 1.082 128 F CA 1.244 59.341 58.000 0.162 0.000 1.313 128 F CB 0.006 39.144 39.000 0.230 0.000 1.024 128 F HN -0.061 nan 8.300 nan 0.000 0.495 129 L N -0.511 120.962 121.223 0.417 0.000 2.093 129 L HA -0.221 4.115 4.340 -0.005 0.000 0.208 129 L C 2.090 179.133 176.870 0.287 0.000 1.085 129 L CA 1.308 56.349 54.840 0.335 0.000 0.755 129 L CB -0.659 41.602 42.059 0.336 0.000 0.904 129 L HN 0.057 nan 8.230 nan 0.000 0.435 130 D N -0.114 120.399 120.400 0.189 0.000 2.178 130 D HA -0.168 4.469 4.640 -0.005 0.000 0.202 130 D C 2.198 178.502 176.300 0.006 0.000 0.974 130 D CA 0.986 55.039 54.000 0.088 0.000 0.841 130 D CB 0.101 40.941 40.800 0.066 0.000 0.953 130 D HN 0.253 nan 8.370 nan 0.000 0.478 131 L N 0.586 121.778 121.223 -0.051 0.000 2.017 131 L HA -0.156 4.180 4.340 -0.005 0.000 0.208 131 L C 2.325 179.107 176.870 -0.147 0.000 1.073 131 L CA 0.897 55.647 54.840 -0.151 0.000 0.745 131 L CB -0.051 41.846 42.059 -0.270 0.000 0.894 131 L HN -0.154 nan 8.230 nan 0.000 0.432 132 V N -0.247 119.577 119.914 -0.150 0.000 2.720 132 V HA -0.306 3.811 4.120 -0.005 0.000 0.256 132 V C 2.476 178.574 176.094 0.008 0.000 1.082 132 V CA 1.816 64.068 62.300 -0.080 0.000 1.101 132 V CB -0.606 31.200 31.823 -0.029 0.000 0.693 132 V HN 0.423 nan 8.190 nan 0.000 0.479 133 K N -0.011 120.403 120.400 0.024 0.000 2.097 133 K HA -0.065 4.252 4.320 -0.005 0.000 0.205 133 K C 1.959 178.527 176.600 -0.053 0.000 1.050 133 K CA 1.339 57.589 56.287 -0.061 0.000 0.938 133 K CB -0.173 32.195 32.500 -0.221 0.000 0.718 133 K HN 0.420 nan 8.250 nan 0.000 0.442 134 I N 0.213 120.763 120.570 -0.033 0.000 2.315 134 I HA -0.251 3.916 4.170 -0.005 0.000 0.248 134 I C 1.928 178.036 176.117 -0.014 0.000 1.117 134 I CA 0.689 61.985 61.300 -0.006 0.000 1.404 134 I CB -0.123 37.894 38.000 0.029 0.000 1.071 134 I HN -0.043 nan 8.210 nan 0.000 0.419 135 V N 0.739 120.635 119.914 -0.031 0.000 2.332 135 V HA -0.326 3.790 4.120 -0.005 0.000 0.248 135 V C 2.057 178.147 176.094 -0.007 0.000 1.055 135 V CA 2.031 64.317 62.300 -0.024 0.000 1.038 135 V CB -0.663 31.137 31.823 -0.039 0.000 0.651 135 V HN 0.414 nan 8.190 nan 0.000 0.450 136 D N -0.481 119.913 120.400 -0.009 0.000 2.218 136 D HA -0.157 4.480 4.640 -0.005 0.000 0.204 136 D C 1.923 178.217 176.300 -0.009 0.000 0.976 136 D CA 1.373 55.370 54.000 -0.005 0.000 0.853 136 D CB -0.200 40.599 40.800 -0.002 0.000 0.939 136 D HN 0.497 nan 8.370 nan 0.000 0.481 137 D N -0.183 120.209 120.400 -0.014 0.000 2.103 137 D HA -0.098 4.538 4.640 -0.005 0.000 0.199 137 D C 2.118 178.415 176.300 -0.005 0.000 0.978 137 D CA 0.533 54.525 54.000 -0.013 0.000 0.829 137 D CB 0.034 40.825 40.800 -0.016 0.000 0.981 137 D HN -0.060 nan 8.370 nan 0.000 0.464 138 V N 0.717 120.632 119.914 0.002 0.000 2.282 138 V HA -0.288 3.829 4.120 -0.005 0.000 0.249 138 V C 2.540 178.645 176.094 0.019 0.000 1.057 138 V CA 1.981 64.286 62.300 0.009 0.000 1.032 138 V CB -0.681 31.149 31.823 0.011 0.000 0.645 138 V HN 0.313 nan 8.190 nan 0.000 0.447 139 Q N -0.165 119.648 119.800 0.021 0.000 2.119 139 Q HA -0.175 4.162 4.340 -0.005 0.000 0.201 139 Q C 2.128 178.133 176.000 0.008 0.000 0.972 139 Q CA 1.739 57.557 55.803 0.024 0.000 0.847 139 Q CB -0.279 28.473 28.738 0.022 0.000 0.903 139 Q HN 0.766 nan 8.270 nan 0.000 0.433 140 N N 0.450 119.150 118.700 0.001 0.000 2.188 140 N HA -0.080 4.657 4.740 -0.005 0.000 0.184 140 N C 1.711 177.216 175.510 -0.007 0.000 1.018 140 N CA 0.502 53.548 53.050 -0.006 0.000 0.858 140 N CB -0.012 38.469 38.487 -0.010 0.000 0.989 140 N HN 0.120 nan 8.380 nan 0.000 0.426 141 L N 0.928 122.147 121.223 -0.006 0.000 2.261 141 L HA -0.131 4.206 4.340 -0.005 0.000 0.216 141 L C 0.652 177.517 176.870 -0.009 0.000 1.114 141 L CA 0.793 55.628 54.840 -0.009 0.000 0.777 141 L CB -0.245 41.809 42.059 -0.009 0.000 0.910 141 L HN 0.263 nan 8.230 nan 0.000 0.440 142 N N 0.146 118.844 118.700 -0.004 0.000 2.320 142 N HA 0.138 4.875 4.740 -0.005 0.000 0.237 142 N C -0.397 175.105 175.510 -0.014 0.000 1.129 142 N CA 0.286 53.331 53.050 -0.007 0.000 0.854 142 N CB 0.457 38.947 38.487 0.005 0.000 1.083 142 N HN 0.332 nan 8.380 nan 0.000 0.504 143 K N 0.199 120.591 120.400 -0.013 0.000 2.395 143 K HA 0.436 4.752 4.320 -0.005 0.000 0.247 143 K C 0.090 176.680 176.600 -0.015 0.000 0.973 143 K CA -0.734 55.544 56.287 -0.015 0.000 0.828 143 K CB 2.530 35.022 32.500 -0.013 0.000 1.272 143 K HN -0.107 nan 8.250 nan 0.000 0.439 144 R N 0.057 120.548 120.500 -0.016 0.000 2.774 144 R HA 0.103 4.439 4.340 -0.005 0.000 0.269 144 R C 1.066 177.359 176.300 -0.013 0.000 1.068 144 R CA 0.175 56.267 56.100 -0.014 0.000 1.180 144 R CB 0.308 30.599 30.300 -0.014 0.000 1.077 144 R HN 0.814 nan 8.270 nan 0.000 0.513 145 A N 1.313 124.126 122.820 -0.012 0.000 2.067 145 A HA -0.161 4.156 4.320 -0.005 0.000 0.219 145 A C 1.217 178.795 177.584 -0.010 0.000 1.158 145 A CA 1.747 53.778 52.037 -0.011 0.000 0.661 145 A CB -0.380 18.614 19.000 -0.011 0.000 0.801 145 A HN 0.843 nan 8.150 nan 0.000 0.452 146 D N -0.465 119.929 120.400 -0.010 0.000 2.349 146 D HA 0.051 4.688 4.640 -0.005 0.000 0.215 146 D C 0.501 176.795 176.300 -0.009 0.000 1.016 146 D CA 0.099 54.094 54.000 -0.009 0.000 0.870 146 D CB -0.263 40.532 40.800 -0.008 0.000 0.917 146 D HN 0.512 nan 8.370 nan 0.000 0.524 147 E N -0.056 120.138 120.200 -0.010 0.000 2.349 147 E HA 0.270 4.617 4.350 -0.005 0.000 0.262 147 E C -0.471 176.124 176.600 -0.009 0.000 1.088 147 E CA -0.891 55.503 56.400 -0.010 0.000 0.899 147 E CB 1.008 30.701 29.700 -0.012 0.000 1.044 147 E HN 0.038 nan 8.360 nan 0.000 0.420 148 L N 2.905 124.123 121.223 -0.008 0.000 2.462 148 L HA 0.042 4.378 4.340 -0.005 0.000 0.272 148 L C 0.665 177.531 176.870 -0.006 0.000 1.166 148 L CA 0.804 55.641 54.840 -0.006 0.000 0.880 148 L CB -0.307 41.748 42.059 -0.006 0.000 1.142 148 L HN 0.265 nan 8.230 nan 0.000 0.473 149 K N 1.637 122.034 120.400 -0.005 0.000 2.319 149 K HA 0.191 4.508 4.320 -0.005 0.000 0.265 149 K C 0.289 176.887 176.600 -0.002 0.000 1.000 149 K CA -0.329 55.956 56.287 -0.005 0.000 0.943 149 K CB 0.505 33.002 32.500 -0.005 0.000 0.950 149 K HN 0.613 nan 8.250 nan 0.000 0.485 150 S N 0.603 116.301 115.700 -0.002 0.000 2.579 150 S HA -0.003 4.464 4.470 -0.005 0.000 0.275 150 S C 0.594 175.197 174.600 0.005 0.000 1.345 150 S CA -0.148 58.052 58.200 -0.000 0.000 1.031 150 S CB 0.909 64.110 63.200 0.001 0.000 0.892 150 S HN 0.639 nan 8.310 nan 0.000 0.529 151 T N 1.888 116.444 114.554 0.002 0.000 3.630 151 T HA 0.246 4.593 4.350 -0.005 0.000 0.238 151 T C 0.551 175.246 174.700 -0.008 0.000 1.195 151 T CA -0.637 61.469 62.100 0.009 0.000 1.433 151 T CB -0.631 68.240 68.868 0.004 0.000 0.940 151 T HN 0.425 nan 8.240 nan 0.000 0.641 152 N N 0.603 119.300 118.700 -0.004 0.000 2.251 152 N HA -0.018 4.719 4.740 -0.005 0.000 0.181 152 N C 1.299 176.777 175.510 -0.053 0.000 1.019 152 N CA 0.892 53.912 53.050 -0.049 0.000 0.862 152 N CB -0.159 38.301 38.487 -0.046 0.000 0.992 152 N HN 0.608 nan 8.380 nan 0.000 0.429 153 Y N 2.375 122.615 120.300 -0.100 0.000 2.114 153 Y HA -0.193 4.355 4.550 -0.003 0.000 0.284 153 Y C 1.531 177.372 175.900 -0.098 0.000 1.143 153 Y CA 1.812 59.854 58.100 -0.096 0.000 1.135 153 Y CB -0.341 38.084 38.460 -0.057 0.000 0.980 153 Y HN -0.026 nan 8.280 nan 0.000 0.499 154 D N -0.506 119.888 120.400 -0.011 0.000 2.144 154 D HA -0.125 4.512 4.640 -0.005 0.000 0.199 154 D C 2.169 178.374 176.300 -0.159 0.000 0.984 154 D CA 1.392 55.341 54.000 -0.085 0.000 0.834 154 D CB -0.180 40.637 40.800 0.028 0.000 0.955 154 D HN 0.345 nan 8.370 nan 0.000 0.465 155 R N -0.261 120.153 120.500 -0.144 0.000 2.119 155 R HA 0.122 4.459 4.340 -0.005 0.000 0.222 155 R C 2.152 178.313 176.300 -0.232 0.000 1.088 155 R CA 0.330 56.343 56.100 -0.145 0.000 0.984 155 R CB -0.081 30.155 30.300 -0.107 0.000 0.884 155 R HN 0.227 nan 8.270 nan 0.000 0.447 156 L N 0.388 121.394 121.223 -0.362 0.000 2.240 156 L HA -0.087 4.250 4.340 -0.005 0.000 0.211 156 L C 2.075 178.564 176.870 -0.635 0.000 1.106 156 L CA 0.315 54.799 54.840 -0.594 0.000 0.793 156 L CB -0.048 41.577 42.059 -0.724 0.000 0.927 156 L HN 0.185 nan 8.230 nan 0.000 0.446 157 L N 0.562 121.482 121.223 -0.506 0.000 2.056 157 L HA -0.215 4.122 4.340 -0.005 0.000 0.207 157 L C 2.479 179.256 176.870 -0.155 0.000 1.078 157 L CA 1.951 56.571 54.840 -0.368 0.000 0.749 157 L CB -0.402 41.370 42.059 -0.478 0.000 0.901 157 L HN 0.377 nan 8.230 nan 0.000 0.433 158 E N -1.269 118.847 120.200 -0.140 0.000 2.285 158 E HA -0.236 4.110 4.350 -0.005 0.000 0.194 158 E C 1.849 178.440 176.600 -0.016 0.000 0.997 158 E CA 1.028 57.394 56.400 -0.056 0.000 0.845 158 E CB -0.408 29.262 29.700 -0.050 0.000 0.782 158 E HN 0.726 nan 8.360 nan 0.000 0.491 159 E N -0.140 120.035 120.200 -0.042 0.000 2.170 159 E HA -0.086 4.260 4.350 -0.005 0.000 0.191 159 E C 1.325 178.051 176.600 0.211 0.000 0.981 159 E CA 0.354 56.780 56.400 0.044 0.000 0.830 159 E CB 0.041 29.748 29.700 0.012 0.000 0.775 159 E HN 0.206 nan 8.360 nan 0.000 0.470 160 F N 0.928 120.868 119.950 -0.017 0.000 2.293 160 F HA 0.045 4.569 4.527 -0.005 0.000 0.297 160 F C 2.028 177.819 175.800 -0.015 0.000 1.089 160 F CA 0.551 58.544 58.000 -0.013 0.000 1.377 160 F CB -0.462 38.525 39.000 -0.021 0.000 1.051 160 F HN 0.081 nan 8.300 nan 0.000 0.511 161 L N -0.579 120.746 121.223 0.169 0.000 2.023 161 L HA -0.188 4.149 4.340 -0.005 0.000 0.205 161 L C 2.437 179.344 176.870 0.062 0.000 1.073 161 L CA 1.083 55.974 54.840 0.085 0.000 0.745 161 L CB -0.484 41.605 42.059 0.050 0.000 0.900 161 L HN -0.075 nan 8.230 nan 0.000 0.435 162 K N 0.394 120.830 120.400 0.061 0.000 2.160 162 K HA -0.152 4.165 4.320 -0.005 0.000 0.206 162 K C 1.696 178.323 176.600 0.046 0.000 1.047 162 K CA 1.459 57.773 56.287 0.045 0.000 0.930 162 K CB -0.194 32.331 32.500 0.042 0.000 0.720 162 K HN 0.308 nan 8.250 nan 0.000 0.450 163 A N -1.020 121.841 122.820 0.067 0.000 2.275 163 A HA 0.309 4.626 4.320 -0.005 0.000 0.212 163 A C 1.243 178.836 177.584 0.016 0.000 1.201 163 A CA 0.592 52.658 52.037 0.048 0.000 0.843 163 A CB -0.357 18.688 19.000 0.075 0.000 0.873 163 A HN 0.368 nan 8.150 nan 0.000 0.492 164 G N -0.295 108.516 108.800 0.018 0.000 2.225 164 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.267 164 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.267 164 G C 0.766 175.647 174.900 -0.031 0.000 1.024 164 G CA 1.034 46.133 45.100 -0.002 0.000 0.784 164 G HN 0.487 nan 8.290 nan 0.000 0.507 165 K N -1.007 119.361 120.400 -0.054 0.000 2.361 165 K HA 0.511 4.828 4.320 -0.005 0.000 0.196 165 K C 1.122 177.643 176.600 -0.131 0.000 1.039 165 K CA 0.653 56.849 56.287 -0.151 0.000 1.001 165 K CB 0.411 32.710 32.500 -0.334 0.000 0.795 165 K HN 0.541 nan 8.250 nan 0.000 0.495 166 I N 0.000 120.547 120.570 -0.039 0.000 2.984 166 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 166 I CA 0.000 61.301 61.300 0.002 0.000 1.566 166 I CB 0.000 38.026 38.000 0.043 0.000 1.214 166 I HN 0.000 nan 8.210 nan 0.000 0.494