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_B 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 0.000 174.707 174.700 0.012 0.000 1.109 6 T CA 0.000 62.104 62.100 0.007 0.000 1.349 6 T CB 0.000 68.876 68.868 0.014 0.000 0.612 7 L N 3.395 124.631 121.223 0.023 0.000 2.615 7 L HA 0.256 4.591 4.340 -0.009 0.000 0.271 7 L C 0.495 177.392 176.870 0.046 0.000 1.183 7 L CA 0.673 55.535 54.840 0.036 0.000 0.933 7 L CB 0.261 42.355 42.059 0.059 0.000 1.199 7 L HN 0.480 nan 8.230 nan 0.000 0.487 8 Q N 6.519 126.338 119.800 0.032 0.000 2.312 8 Q HA 0.241 4.576 4.340 -0.009 0.000 0.236 8 Q C -1.691 174.338 176.000 0.049 0.000 0.965 8 Q CA -1.737 54.085 55.803 0.032 0.000 0.894 8 Q CB 0.305 29.046 28.738 0.005 0.000 1.225 8 Q HN 0.412 nan 8.270 nan 0.000 0.478 9 P HA -0.160 nan 4.420 nan 0.000 0.211 9 P C 1.354 178.567 177.300 -0.146 0.000 1.179 9 P CA 2.220 65.358 63.100 0.064 0.000 0.910 9 P CB -0.143 31.614 31.700 0.096 0.000 0.785 10 T N -2.574 111.906 114.554 -0.124 0.000 2.897 10 T HA -0.169 4.175 4.350 -0.009 0.000 0.271 10 T C 1.613 176.264 174.700 -0.083 0.000 1.084 10 T CA 1.324 63.336 62.100 -0.146 0.000 1.123 10 T CB -0.998 67.823 68.868 -0.079 0.000 0.865 10 T HN 0.204 nan 8.240 nan 0.000 0.496 11 E N 1.370 121.544 120.200 -0.043 0.000 2.072 11 E HA 0.114 4.459 4.350 -0.009 0.000 0.190 11 E C 2.627 179.262 176.600 0.059 0.000 0.982 11 E CA 0.943 57.343 56.400 0.001 0.000 0.803 11 E CB -0.334 29.362 29.700 -0.007 0.000 0.755 11 E HN 0.688 nan 8.360 nan 0.000 0.453 12 A N 1.251 124.098 122.820 0.045 0.000 1.930 12 A HA -0.026 4.288 4.320 -0.009 0.000 0.217 12 A C 2.328 179.964 177.584 0.087 0.000 1.175 12 A CA 1.473 53.597 52.037 0.146 0.000 0.627 12 A CB -0.469 18.719 19.000 0.314 0.000 0.815 12 A HN 0.278 nan 8.150 nan 0.000 0.443 13 A N -1.705 120.924 122.820 -0.319 0.000 2.014 13 A HA 0.005 4.320 4.320 -0.009 0.000 0.218 13 A C 2.041 179.593 177.584 -0.052 0.000 1.163 13 A CA 1.391 53.188 52.037 -0.399 0.000 0.652 13 A CB -0.675 17.808 19.000 -0.863 0.000 0.808 13 A HN 0.711 nan 8.150 nan 0.000 0.449 14 Y N 0.792 121.039 120.300 -0.087 0.000 2.133 14 Y HA -0.191 4.354 4.550 -0.008 0.000 0.287 14 Y C 1.926 177.882 175.900 0.094 0.000 1.134 14 Y CA 1.956 60.050 58.100 -0.010 0.000 1.133 14 Y CB -0.304 38.130 38.460 -0.044 0.000 0.987 14 Y HN 0.253 nan 8.280 nan 0.000 0.502 15 I N 0.613 121.338 120.570 0.259 0.000 2.208 15 I HA -0.365 3.799 4.170 -0.009 0.000 0.245 15 I C 2.702 178.977 176.117 0.264 0.000 1.097 15 I CA 1.383 62.857 61.300 0.290 0.000 1.363 15 I CB -0.873 37.304 38.000 0.296 0.000 1.051 15 I HN 0.366 nan 8.210 nan 0.000 0.413 16 A N 1.002 123.937 122.820 0.191 0.000 1.902 16 A HA -0.109 4.205 4.320 -0.009 0.000 0.217 16 A C 2.467 180.103 177.584 0.086 0.000 1.181 16 A CA 1.909 54.044 52.037 0.163 0.000 0.623 16 A CB -1.433 17.691 19.000 0.206 0.000 0.818 16 A HN 0.466 nan 8.150 nan 0.000 0.443 17 G N -1.354 107.454 108.800 0.014 0.000 2.421 17 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.216 17 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.216 17 G C 1.448 176.334 174.900 -0.023 0.000 1.171 17 G CA 1.133 46.208 45.100 -0.041 0.000 0.775 17 G HN 0.415 nan 8.290 nan 0.000 0.543 18 F N 1.028 120.815 119.950 -0.272 0.000 2.075 18 F HA -0.003 4.520 4.527 -0.006 0.000 0.297 18 F C 2.382 178.221 175.800 0.064 0.000 1.113 18 F CA 1.133 59.046 58.000 -0.144 0.000 1.218 18 F CB -0.600 38.284 39.000 -0.194 0.000 0.984 18 F HN 0.106 nan 8.300 nan 0.000 0.472 19 L N 0.761 122.100 121.223 0.194 0.000 2.021 19 L HA -0.278 4.056 4.340 -0.009 0.000 0.215 19 L C 1.906 178.670 176.870 -0.177 0.000 1.074 19 L CA 2.273 57.059 54.840 -0.090 0.000 0.760 19 L CB -1.274 40.757 42.059 -0.046 0.000 0.889 19 L HN 0.059 nan 8.230 nan 0.000 0.433 20 D N -0.769 119.582 120.400 -0.082 0.000 2.311 20 D HA -0.091 4.544 4.640 -0.009 0.000 0.212 20 D C 1.833 178.069 176.300 -0.106 0.000 0.972 20 D CA 1.189 55.140 54.000 -0.081 0.000 0.887 20 D CB -0.104 40.676 40.800 -0.034 0.000 0.915 20 D HN 0.599 nan 8.370 nan 0.000 0.497 21 G N -0.512 108.198 108.800 -0.149 0.000 2.808 21 G HA2 -0.073 3.881 3.960 -0.009 0.000 0.210 21 G HA3 -0.073 3.881 3.960 -0.009 0.000 0.210 21 G C 0.936 175.699 174.900 -0.228 0.000 1.177 21 G CA -0.120 44.888 45.100 -0.153 0.000 0.853 21 G HN 0.018 nan 8.290 nan 0.000 0.625 22 D N 0.936 121.081 120.400 -0.424 0.000 2.358 22 D HA 0.300 4.935 4.640 -0.009 0.000 0.224 22 D C 0.930 177.014 176.300 -0.360 0.000 1.123 22 D CA 0.116 53.867 54.000 -0.415 0.000 0.833 22 D CB 0.725 41.174 40.800 -0.585 0.000 0.946 22 D HN 0.281 nan 8.370 nan 0.000 0.505 23 G N -1.066 107.522 108.800 -0.354 0.000 2.788 23 G HA2 0.550 4.504 3.960 -0.009 0.000 0.293 23 G HA3 0.550 4.504 3.960 -0.009 0.000 0.293 23 G C -0.981 173.752 174.900 -0.278 0.000 1.305 23 G CA -0.444 44.416 45.100 -0.399 0.000 1.005 23 G HN -0.017 nan 8.290 nan 0.000 0.496 24 S N -1.093 114.443 115.700 -0.274 0.000 2.548 24 S HA 0.621 5.086 4.470 -0.009 0.000 0.276 24 S C -1.105 173.473 174.600 -0.038 0.000 1.129 24 S CA -0.590 57.554 58.200 -0.093 0.000 0.931 24 S CB 0.943 64.133 63.200 -0.016 0.000 1.068 24 S HN 0.442 nan 8.310 nan 0.000 0.480 25 I N 5.686 126.260 120.570 0.007 0.000 2.410 25 I HA 0.488 4.653 4.170 -0.009 0.000 0.286 25 I C -1.078 175.078 176.117 0.066 0.000 1.009 25 I CA -0.741 60.534 61.300 -0.041 0.000 1.111 25 I CB 1.106 39.056 38.000 -0.085 0.000 1.262 25 I HN 0.749 nan 8.210 nan 0.000 0.443 26 Y N 4.455 124.708 120.300 -0.080 0.000 2.625 26 Y HA 0.916 5.465 4.550 -0.003 0.000 0.338 26 Y C -1.191 174.693 175.900 -0.028 0.000 1.123 26 Y CA -1.285 56.783 58.100 -0.052 0.000 1.046 26 Y CB 1.543 39.974 38.460 -0.049 0.000 1.299 26 Y HN 0.488 nan 8.280 nan 0.000 0.464 27 A N 2.082 124.949 122.820 0.078 0.000 2.449 27 A HA 0.848 5.162 4.320 -0.009 0.000 0.302 27 A C -1.444 176.204 177.584 0.107 0.000 1.048 27 A CA -0.978 51.066 52.037 0.012 0.000 0.708 27 A CB 1.627 20.613 19.000 -0.024 0.000 1.274 27 A HN 0.900 nan 8.150 nan 0.000 0.410 28 K N 0.672 121.128 120.400 0.093 0.000 2.512 28 K HA 0.763 5.077 4.320 -0.009 0.000 0.263 28 K C -1.651 174.992 176.600 0.071 0.000 0.966 28 K CA -0.824 55.523 56.287 0.101 0.000 0.851 28 K CB 1.908 34.503 32.500 0.158 0.000 1.395 28 K HN 0.496 nan 8.250 nan 0.000 0.440 29 L N 1.581 122.845 121.223 0.068 0.000 2.277 29 L HA 0.358 4.692 4.340 -0.009 0.000 0.284 29 L C -0.807 176.155 176.870 0.152 0.000 1.028 29 L CA 0.120 55.015 54.840 0.092 0.000 0.835 29 L CB 1.016 43.087 42.059 0.020 0.000 1.215 29 L HN 0.844 nan 8.230 nan 0.000 0.425 30 E N 6.532 126.837 120.200 0.175 0.000 2.166 30 E HA 0.495 4.839 4.350 -0.009 0.000 0.275 30 E C -2.499 174.184 176.600 0.138 0.000 0.941 30 E CA -2.491 53.990 56.400 0.135 0.000 0.784 30 E CB 1.456 31.181 29.700 0.042 0.000 1.115 30 E HN 0.382 nan 8.360 nan 0.000 0.399 31 P HA 0.061 nan 4.420 nan 0.000 0.267 31 P C -0.993 176.096 177.300 -0.351 0.000 1.205 31 P CA -0.045 62.919 63.100 -0.226 0.000 0.765 31 P CB 0.494 32.133 31.700 -0.100 0.000 0.828 32 R N 4.816 124.974 120.500 -0.570 0.000 2.585 32 R HA 0.221 4.556 4.340 -0.009 0.000 0.278 32 R C -2.142 173.947 176.300 -0.352 0.000 1.663 32 R CA -1.761 53.996 56.100 -0.572 0.000 1.592 32 R CB 0.783 30.330 30.300 -1.255 0.000 1.200 32 R HN 0.323 nan 8.270 nan 0.000 0.611 33 P HA -0.183 nan 4.420 nan 0.000 0.218 33 P C 0.914 178.204 177.300 -0.018 0.000 1.148 33 P CA 1.263 64.298 63.100 -0.109 0.000 0.822 33 P CB 0.279 31.933 31.700 -0.077 0.000 0.784 34 D N -2.468 117.954 120.400 0.037 0.000 2.348 34 D HA -0.149 4.485 4.640 -0.009 0.000 0.216 34 D C 0.545 176.984 176.300 0.232 0.000 0.970 34 D CA 0.558 54.631 54.000 0.122 0.000 0.889 34 D CB -0.717 40.167 40.800 0.139 0.000 0.912 34 D HN 0.116 nan 8.370 nan 0.000 0.524 35 Y N 1.832 122.099 120.300 -0.055 0.000 2.260 35 Y HA 0.128 4.674 4.550 -0.007 0.000 0.339 35 Y C 1.819 177.689 175.900 -0.050 0.000 1.317 35 Y CA -1.057 57.014 58.100 -0.047 0.000 1.514 35 Y CB 0.485 38.914 38.460 -0.052 0.000 1.382 35 Y HN -0.158 nan 8.280 nan 0.000 0.581 36 K N 0.042 120.488 120.400 0.077 0.000 2.890 36 K HA 0.072 4.387 4.320 -0.009 0.000 0.187 36 K C 0.832 177.438 176.600 0.009 0.000 1.103 36 K CA 0.955 57.249 56.287 0.012 0.000 1.284 36 K CB -1.108 31.370 32.500 -0.037 0.000 1.754 36 K HN 0.456 nan 8.250 nan 0.000 0.471 37 D N 1.420 121.806 120.400 -0.023 0.000 2.098 37 D HA 0.005 4.640 4.640 -0.009 0.000 0.207 37 D C 0.647 176.928 176.300 -0.033 0.000 0.979 37 D CA 1.168 55.135 54.000 -0.056 0.000 0.878 37 D CB -0.440 40.297 40.800 -0.105 0.000 1.028 37 D HN 0.307 nan 8.370 nan 0.000 0.452 38 I N 1.363 121.900 120.570 -0.054 0.000 2.406 38 I HA 0.034 4.199 4.170 -0.009 0.000 0.293 38 I C 0.425 176.600 176.117 0.095 0.000 1.101 38 I CA 0.169 61.453 61.300 -0.027 0.000 1.334 38 I CB 0.301 38.111 38.000 -0.317 0.000 1.421 38 I HN -0.098 nan 8.210 nan 0.000 0.513 39 K N 6.852 127.294 120.400 0.071 0.000 3.173 39 K HA 0.274 4.589 4.320 -0.009 0.000 0.255 39 K C -1.383 174.844 176.600 -0.622 0.000 1.235 39 K CA -0.045 56.122 56.287 -0.199 0.000 1.250 39 K CB -0.083 32.248 32.500 -0.283 0.000 1.382 39 K HN 0.440 nan 8.250 nan 0.000 0.421 40 Y N -0.090 120.174 120.300 -0.061 0.000 2.323 40 Y HA 0.112 4.656 4.550 -0.010 0.000 0.322 40 Y C -0.322 175.635 175.900 0.095 0.000 1.133 40 Y CA -0.968 57.122 58.100 -0.017 0.000 1.093 40 Y CB 1.465 40.000 38.460 0.125 0.000 1.203 40 Y HN 0.097 nan 8.280 nan 0.000 0.427 41 Q N 2.746 122.598 119.800 0.087 0.000 2.261 41 Q HA 0.544 4.879 4.340 -0.009 0.000 0.252 41 Q C -1.166 174.952 176.000 0.197 0.000 0.915 41 Q CA -0.603 55.322 55.803 0.202 0.000 0.915 41 Q CB 1.408 30.198 28.738 0.086 0.000 1.204 41 Q HN 0.600 nan 8.270 nan 0.000 0.421 42 V N 5.845 125.873 119.914 0.189 0.000 2.408 42 V HA 0.292 4.407 4.120 -0.009 0.000 0.267 42 V C 0.137 176.207 176.094 -0.041 0.000 1.047 42 V CA -0.424 61.912 62.300 0.059 0.000 0.937 42 V CB 0.788 32.609 31.823 -0.004 0.000 0.999 42 V HN 0.697 nan 8.190 nan 0.000 0.472 43 R N 5.379 125.871 120.500 -0.013 0.000 2.486 43 R HA 0.763 5.097 4.340 -0.009 0.000 0.286 43 R C -0.886 175.388 176.300 -0.044 0.000 0.999 43 R CA -0.599 55.485 56.100 -0.027 0.000 0.993 43 R CB 1.601 31.905 30.300 0.008 0.000 1.084 43 R HN 0.583 nan 8.270 nan 0.000 0.487 44 L N 0.473 121.665 121.223 -0.051 0.000 2.431 44 L HA 0.876 5.210 4.340 -0.009 0.000 0.266 44 L C -0.472 176.298 176.870 -0.165 0.000 0.978 44 L CA -0.970 53.792 54.840 -0.130 0.000 0.822 44 L CB 2.228 44.222 42.059 -0.109 0.000 1.310 44 L HN 0.718 nan 8.230 nan 0.000 0.409 45 A N 2.748 125.306 122.820 -0.437 0.000 2.608 45 A HA 0.893 5.208 4.320 -0.009 0.000 0.292 45 A C -1.374 175.883 177.584 -0.546 0.000 1.066 45 A CA -0.532 51.185 52.037 -0.532 0.000 0.676 45 A CB 1.899 20.474 19.000 -0.709 0.000 1.277 45 A HN 0.803 nan 8.150 nan 0.000 0.413 46 I N -0.921 119.417 120.570 -0.387 0.000 2.785 46 I HA 0.932 5.097 4.170 -0.009 0.000 0.302 46 I C -0.330 175.582 176.117 -0.342 0.000 1.069 46 I CA -0.545 60.558 61.300 -0.329 0.000 1.045 46 I CB 2.497 40.324 38.000 -0.287 0.000 1.236 46 I HN 0.895 nan 8.210 nan 0.000 0.429 47 S N 3.350 118.841 115.700 -0.348 0.000 2.556 47 S HA 0.755 5.220 4.470 -0.009 0.000 0.271 47 S C -1.288 173.037 174.600 -0.458 0.000 1.135 47 S CA -0.664 57.375 58.200 -0.268 0.000 0.858 47 S CB 1.489 64.665 63.200 -0.040 0.000 1.114 47 S HN 0.556 nan 8.310 nan 0.000 0.468 48 F N 0.682 120.624 119.950 -0.014 0.000 2.520 48 F HA 0.742 5.264 4.527 -0.008 0.000 0.322 48 F C -0.428 175.412 175.800 0.067 0.000 1.103 48 F CA -0.860 57.157 58.000 0.029 0.000 0.926 48 F CB 1.635 40.765 39.000 0.217 0.000 1.154 48 F HN 0.471 nan 8.300 nan 0.000 0.453 49 I N 2.230 122.890 120.570 0.150 0.000 2.608 49 I HA 0.640 4.804 4.170 -0.009 0.000 0.295 49 I C -0.676 175.525 176.117 0.141 0.000 1.049 49 I CA -0.501 60.873 61.300 0.123 0.000 1.063 49 I CB 2.134 40.153 38.000 0.031 0.000 1.248 49 I HN 0.549 nan 8.210 nan 0.000 0.424 50 Q N 2.750 122.652 119.800 0.171 0.000 2.647 50 Q HA 0.430 4.764 4.340 -0.009 0.000 0.283 50 Q C -1.144 174.951 176.000 0.158 0.000 0.943 50 Q CA -0.825 55.087 55.803 0.182 0.000 0.813 50 Q CB 1.697 30.600 28.738 0.274 0.000 1.477 50 Q HN 0.511 nan 8.270 nan 0.000 0.393 51 R N 1.652 122.232 120.500 0.134 0.000 2.537 51 R HA 0.089 4.424 4.340 -0.009 0.000 0.280 51 R C 0.940 177.326 176.300 0.144 0.000 1.058 51 R CA 0.594 56.762 56.100 0.113 0.000 1.057 51 R CB 0.532 30.885 30.300 0.088 0.000 0.973 51 R HN 0.751 nan 8.270 nan 0.000 0.438 52 K N 2.861 123.334 120.400 0.122 0.000 2.218 52 K HA -0.209 4.105 4.320 -0.009 0.000 0.205 52 K C 0.722 177.415 176.600 0.154 0.000 1.046 52 K CA 1.945 58.312 56.287 0.132 0.000 0.933 52 K CB -0.098 32.436 32.500 0.058 0.000 0.728 52 K HN 0.674 nan 8.250 nan 0.000 0.454 53 D N 1.788 122.265 120.400 0.129 0.000 2.371 53 D HA -0.133 4.501 4.640 -0.009 0.000 0.221 53 D C 0.585 176.997 176.300 0.186 0.000 0.986 53 D CA 0.745 54.821 54.000 0.128 0.000 0.899 53 D CB 0.041 40.897 40.800 0.092 0.000 0.902 53 D HN 0.439 nan 8.370 nan 0.000 0.530 54 K N -0.503 120.038 120.400 0.234 0.000 2.440 54 K HA 0.143 4.458 4.320 -0.009 0.000 0.206 54 K C 1.044 177.853 176.600 0.349 0.000 1.025 54 K CA -0.581 55.912 56.287 0.344 0.000 1.135 54 K CB -0.094 32.566 32.500 0.266 0.000 0.856 54 K HN -0.032 nan 8.250 nan 0.000 0.502 55 F N 3.551 123.574 119.950 0.122 0.000 2.087 55 F HA -0.173 4.347 4.527 -0.010 0.000 0.299 55 F C -1.088 174.709 175.800 -0.005 0.000 1.100 55 F CA 1.486 59.521 58.000 0.058 0.000 1.226 55 F CB -0.546 38.460 39.000 0.009 0.000 0.983 55 F HN 0.013 nan 8.300 nan 0.000 0.479 56 P HA -0.207 nan 4.420 nan 0.000 0.220 56 P C 0.826 177.851 177.300 -0.458 0.000 1.144 56 P CA 1.731 64.637 63.100 -0.323 0.000 0.800 56 P CB -0.361 31.151 31.700 -0.313 0.000 0.772 57 Y N -1.634 118.539 120.300 -0.213 0.000 2.457 57 Y HA -0.018 4.527 4.550 -0.009 0.000 0.292 57 Y C 2.241 177.973 175.900 -0.280 0.000 1.125 57 Y CA 0.607 58.572 58.100 -0.224 0.000 1.254 57 Y CB -0.811 37.545 38.460 -0.173 0.000 1.012 57 Y HN -0.105 nan 8.280 nan 0.000 0.555 58 L N -0.288 120.803 121.223 -0.219 0.000 1.993 58 L HA -0.235 4.100 4.340 -0.009 0.000 0.206 58 L C 2.640 179.202 176.870 -0.513 0.000 1.074 58 L CA 1.704 56.346 54.840 -0.329 0.000 0.746 58 L CB -0.942 40.900 42.059 -0.362 0.000 0.896 58 L HN 0.212 nan 8.230 nan 0.000 0.435 59 Q N 0.559 119.895 119.800 -0.773 0.000 2.165 59 Q HA -0.338 3.996 4.340 -0.009 0.000 0.215 59 Q C 1.629 177.457 176.000 -0.287 0.000 1.010 59 Q CA 2.636 58.091 55.803 -0.581 0.000 0.896 59 Q CB -0.276 28.144 28.738 -0.529 0.000 0.956 59 Q HN 0.483 nan 8.270 nan 0.000 0.413 60 D N 0.550 120.784 120.400 -0.278 0.000 2.108 60 D HA -0.180 4.455 4.640 -0.009 0.000 0.190 60 D C 2.040 178.249 176.300 -0.150 0.000 0.995 60 D CA 1.814 55.697 54.000 -0.194 0.000 0.834 60 D CB -0.445 40.232 40.800 -0.206 0.000 0.967 60 D HN 0.455 nan 8.370 nan 0.000 0.446 61 I N 0.040 120.505 120.570 -0.175 0.000 2.700 61 I HA -0.247 3.918 4.170 -0.009 0.000 0.261 61 I C 2.235 178.307 176.117 -0.075 0.000 1.219 61 I CA 0.689 61.905 61.300 -0.141 0.000 1.463 61 I CB -0.219 37.624 38.000 -0.261 0.000 1.092 61 I HN 0.071 nan 8.210 nan 0.000 0.452 62 Y N 1.232 121.321 120.300 -0.352 0.000 2.397 62 Y HA -0.114 4.431 4.550 -0.009 0.000 0.292 62 Y C 2.014 177.803 175.900 -0.185 0.000 1.115 62 Y CA 0.981 58.836 58.100 -0.408 0.000 1.208 62 Y CB 0.033 37.971 38.460 -0.870 0.000 1.046 62 Y HN 0.087 nan 8.280 nan 0.000 0.552 63 D N 0.571 120.948 120.400 -0.038 0.000 2.084 63 D HA -0.184 4.450 4.640 -0.009 0.000 0.196 63 D C 1.896 178.124 176.300 -0.120 0.000 0.985 63 D CA 1.773 55.721 54.000 -0.086 0.000 0.826 63 D CB -0.422 40.367 40.800 -0.019 0.000 0.978 63 D HN 0.566 nan 8.370 nan 0.000 0.456 64 Q N 0.075 119.825 119.800 -0.082 0.000 2.291 64 Q HA -0.027 4.308 4.340 -0.009 0.000 0.206 64 Q C 1.449 177.424 176.000 -0.041 0.000 0.976 64 Q CA 0.527 56.297 55.803 -0.055 0.000 0.875 64 Q CB -0.022 28.692 28.738 -0.040 0.000 0.927 64 Q HN 0.284 nan 8.270 nan 0.000 0.450 65 L N 0.261 121.450 121.223 -0.056 0.000 2.805 65 L HA 0.232 4.566 4.340 -0.009 0.000 0.237 65 L C 0.768 177.582 176.870 -0.093 0.000 1.252 65 L CA -0.005 54.821 54.840 -0.023 0.000 1.064 65 L CB -0.309 41.789 42.059 0.065 0.000 1.361 65 L HN 0.383 nan 8.230 nan 0.000 0.474 66 G N 0.638 109.363 108.800 -0.125 0.000 2.166 66 G HA2 -0.359 3.595 3.960 -0.009 0.000 0.260 66 G HA3 -0.359 3.595 3.960 -0.009 0.000 0.260 66 G C 0.662 175.407 174.900 -0.258 0.000 0.986 66 G CA 0.461 45.482 45.100 -0.132 0.000 0.683 66 G HN 0.547 nan 8.290 nan 0.000 0.527 67 K N -1.704 118.365 120.400 -0.552 0.000 3.117 67 K HA -0.200 4.115 4.320 -0.009 0.000 0.269 67 K C 0.567 176.783 176.600 -0.640 0.000 1.098 67 K CA 1.361 56.952 56.287 -1.161 0.000 0.785 67 K CB -1.171 30.946 32.500 -0.638 0.000 1.242 67 K HN 0.766 nan 8.250 nan 0.000 0.491 68 R N 0.676 120.949 120.500 -0.378 0.000 2.410 68 R HA 0.546 4.881 4.340 -0.009 0.000 0.288 68 R C 0.935 177.154 176.300 -0.135 0.000 1.051 68 R CA 0.195 56.102 56.100 -0.321 0.000 1.021 68 R CB 1.311 31.460 30.300 -0.252 0.000 1.032 68 R HN 0.399 nan 8.270 nan 0.000 0.481 69 G N 1.744 110.413 108.800 -0.218 0.000 2.631 69 G HA2 -0.203 3.751 3.960 -0.009 0.000 0.504 69 G HA3 -0.203 3.751 3.960 -0.009 0.000 0.504 69 G C -1.365 173.780 174.900 0.409 0.000 1.306 69 G CA -1.011 44.160 45.100 0.118 0.000 0.897 69 G HN 0.591 nan 8.290 nan 0.000 0.520 70 N N 0.110 119.055 118.700 0.408 0.000 2.442 70 N HA 0.472 5.207 4.740 -0.009 0.000 0.274 70 N C -0.271 175.457 175.510 0.363 0.000 1.002 70 N CA -0.499 52.749 53.050 0.330 0.000 0.910 70 N CB 1.886 40.518 38.487 0.243 0.000 1.244 70 N HN 0.540 nan 8.380 nan 0.000 0.492 71 L N 1.690 123.010 121.223 0.161 0.000 2.331 71 L HA 0.392 4.726 4.340 -0.009 0.000 0.278 71 L C 0.718 177.712 176.870 0.207 0.000 1.106 71 L CA -0.185 54.733 54.840 0.129 0.000 0.824 71 L CB 0.836 42.820 42.059 -0.126 0.000 1.142 71 L HN 0.288 nan 8.230 nan 0.000 0.443 72 R N 2.388 123.056 120.500 0.280 0.000 2.422 72 R HA 0.213 4.547 4.340 -0.009 0.000 0.307 72 R C 0.436 176.809 176.300 0.122 0.000 1.004 72 R CA -0.506 55.690 56.100 0.159 0.000 0.882 72 R CB 1.002 31.387 30.300 0.141 0.000 1.164 72 R HN 0.509 nan 8.270 nan 0.000 0.489 73 K N 0.947 121.246 120.400 -0.168 0.000 2.442 73 K HA -0.074 4.240 4.320 -0.009 0.000 0.198 73 K C -0.168 176.353 176.600 -0.131 0.000 1.042 73 K CA 0.845 56.875 56.287 -0.428 0.000 0.958 73 K CB 0.160 32.198 32.500 -0.769 0.000 0.766 73 K HN 0.352 nan 8.250 nan 0.000 0.474 74 D N -0.679 119.693 120.400 -0.047 0.000 2.300 74 D HA 0.084 4.719 4.640 -0.009 0.000 0.218 74 D C 0.092 176.402 176.300 0.017 0.000 1.326 74 D CA -0.200 53.796 54.000 -0.007 0.000 0.942 74 D CB 0.567 41.346 40.800 -0.034 0.000 1.495 74 D HN -0.150 nan 8.370 nan 0.000 0.545 75 R N 1.380 121.905 120.500 0.042 0.000 2.170 75 R HA 0.020 4.354 4.340 -0.009 0.000 0.242 75 R C 1.432 177.749 176.300 0.028 0.000 1.145 75 R CA 1.346 57.472 56.100 0.044 0.000 0.984 75 R CB 0.185 30.513 30.300 0.048 0.000 0.869 75 R HN 0.565 nan 8.270 nan 0.000 0.455 76 G N 0.823 109.635 108.800 0.020 0.000 2.905 76 G HA2 -0.200 3.754 3.960 -0.009 0.000 0.196 76 G HA3 -0.200 3.754 3.960 -0.009 0.000 0.196 76 G C 0.095 175.002 174.900 0.012 0.000 1.044 76 G CA 0.061 45.169 45.100 0.013 0.000 0.778 76 G HN 0.417 nan 8.290 nan 0.000 0.474 77 D N 1.459 121.869 120.400 0.017 0.000 2.690 77 D HA 0.406 5.040 4.640 -0.009 0.000 0.236 77 D C 1.611 177.923 176.300 0.020 0.000 1.218 77 D CA 0.417 54.426 54.000 0.016 0.000 0.829 77 D CB -0.380 40.429 40.800 0.015 0.000 1.009 77 D HN 1.543 nan 8.370 nan 0.000 0.482 78 G N 0.455 109.267 108.800 0.019 0.000 2.175 78 G HA2 -0.274 3.681 3.960 -0.009 0.000 0.265 78 G HA3 -0.274 3.681 3.960 -0.009 0.000 0.265 78 G C 0.175 175.099 174.900 0.041 0.000 0.979 78 G CA 0.239 45.354 45.100 0.024 0.000 0.663 78 G HN 0.450 nan 8.290 nan 0.000 0.533 79 I N 1.056 121.654 120.570 0.047 0.000 2.385 79 I HA 0.658 4.822 4.170 -0.009 0.000 0.294 79 I C 0.743 176.915 176.117 0.092 0.000 0.988 79 I CA -0.612 60.730 61.300 0.069 0.000 1.265 79 I CB 1.241 39.276 38.000 0.059 0.000 1.388 79 I HN 0.277 nan 8.210 nan 0.000 0.480 80 A N 5.565 128.470 122.820 0.140 0.000 2.312 80 A HA 0.748 5.062 4.320 -0.009 0.000 0.328 80 A C -0.607 177.116 177.584 0.232 0.000 1.158 80 A CA -0.378 51.781 52.037 0.203 0.000 0.821 80 A CB 1.113 20.303 19.000 0.317 0.000 1.170 80 A HN 0.789 nan 8.150 nan 0.000 0.490 81 D N -1.204 119.350 120.400 0.257 0.000 2.664 81 D HA 0.526 5.160 4.640 -0.009 0.000 0.292 81 D C -1.527 174.989 176.300 0.359 0.000 1.214 81 D CA -0.428 53.735 54.000 0.272 0.000 0.932 81 D CB 0.929 41.840 40.800 0.184 0.000 1.420 81 D HN 0.486 nan 8.370 nan 0.000 0.471 82 Y N -0.193 120.223 120.300 0.194 0.000 2.298 82 Y HA 0.514 5.059 4.550 -0.009 0.000 0.322 82 Y C -1.784 174.218 175.900 0.170 0.000 1.138 82 Y CA -0.621 57.596 58.100 0.195 0.000 1.127 82 Y CB 1.654 40.251 38.460 0.228 0.000 1.178 82 Y HN 0.466 nan 8.280 nan 0.000 0.428 83 T N 7.698 122.242 114.554 -0.016 0.000 2.807 83 T HA 0.610 4.955 4.350 -0.009 0.000 0.279 83 T C -0.372 174.077 174.700 -0.419 0.000 0.993 83 T CA -0.434 61.480 62.100 -0.311 0.000 0.970 83 T CB 0.856 69.502 68.868 -0.369 0.000 0.950 83 T HN 0.482 nan 8.240 nan 0.000 0.441 84 I N 3.952 124.232 120.570 -0.484 0.000 2.388 84 I HA 0.331 4.496 4.170 -0.009 0.000 0.281 84 I C -0.641 175.334 176.117 -0.237 0.000 1.046 84 I CA -0.839 60.277 61.300 -0.307 0.000 1.187 84 I CB 0.318 38.170 38.000 -0.247 0.000 1.351 84 I HN 0.540 nan 8.210 nan 0.000 0.472 85 Y N 3.666 123.987 120.300 0.035 0.000 2.298 85 Y HA 0.624 5.168 4.550 -0.011 0.000 0.329 85 Y C 1.160 177.112 175.900 0.087 0.000 1.293 85 Y CA -0.173 57.945 58.100 0.030 0.000 1.388 85 Y CB 0.946 39.437 38.460 0.052 0.000 1.309 85 Y HN 0.704 nan 8.280 nan 0.000 0.544 86 G N -0.080 108.836 108.800 0.194 0.000 2.777 86 G HA2 -0.140 3.814 3.960 -0.009 0.000 0.686 86 G HA3 -0.140 3.814 3.960 -0.009 0.000 0.686 86 G C 0.541 175.451 174.900 0.016 0.000 1.177 86 G CA -0.274 44.874 45.100 0.080 0.000 0.775 86 G HN 1.097 nan 8.290 nan 0.000 0.613 87 S N 0.279 115.958 115.700 -0.035 0.000 2.442 87 S HA -0.124 4.340 4.470 -0.009 0.000 0.236 87 S C 2.185 176.767 174.600 -0.029 0.000 1.007 87 S CA 2.390 60.572 58.200 -0.030 0.000 0.965 87 S CB -0.284 62.898 63.200 -0.029 0.000 0.773 87 S HN 1.122 nan 8.310 nan 0.000 0.504 88 T N 1.917 116.422 114.554 -0.080 0.000 2.668 88 T HA -0.060 4.284 4.350 -0.009 0.000 0.258 88 T C 1.688 176.327 174.700 -0.100 0.000 1.051 88 T CA 1.465 63.486 62.100 -0.131 0.000 1.155 88 T CB -0.627 68.089 68.868 -0.253 0.000 0.864 88 T HN 0.531 nan 8.240 nan 0.000 0.413 89 H N 0.631 119.718 119.070 0.029 0.000 2.387 89 H HA 0.027 4.577 4.556 -0.009 0.000 0.299 89 H C 2.196 177.532 175.328 0.012 0.000 1.099 89 H CA 0.945 57.008 56.048 0.026 0.000 1.315 89 H CB -0.494 29.289 29.762 0.035 0.000 1.380 89 H HN 0.134 nan 8.280 nan 0.000 0.513 90 L N 0.934 122.224 121.223 0.111 0.000 2.131 90 L HA -0.092 4.242 4.340 -0.009 0.000 0.206 90 L C 2.595 179.484 176.870 0.032 0.000 1.087 90 L CA 1.479 56.350 54.840 0.052 0.000 0.767 90 L CB -0.906 41.160 42.059 0.011 0.000 0.917 90 L HN 0.262 nan 8.230 nan 0.000 0.441 91 S N -1.348 114.365 115.700 0.022 0.000 2.442 91 S HA -0.116 4.349 4.470 -0.009 0.000 0.236 91 S C 1.951 176.564 174.600 0.023 0.000 1.007 91 S CA 1.107 59.316 58.200 0.014 0.000 0.965 91 S CB -0.548 62.656 63.200 0.007 0.000 0.773 91 S HN 0.433 nan 8.310 nan 0.000 0.504 92 I N 0.407 121.000 120.570 0.038 0.000 2.731 92 I HA 0.098 4.262 4.170 -0.009 0.000 0.260 92 I C 2.173 178.321 176.117 0.051 0.000 1.138 92 I CA 0.655 61.981 61.300 0.044 0.000 1.461 92 I CB -0.097 37.936 38.000 0.055 0.000 1.128 92 I HN 0.257 nan 8.210 nan 0.000 0.438 93 I N 0.341 120.948 120.570 0.063 0.000 2.296 93 I HA -0.194 3.971 4.170 -0.009 0.000 0.242 93 I C 2.385 178.536 176.117 0.058 0.000 1.087 93 I CA 1.015 62.356 61.300 0.069 0.000 1.393 93 I CB -0.217 37.831 38.000 0.080 0.000 1.093 93 I HN 0.111 nan 8.210 nan 0.000 0.421 94 L N 0.961 122.206 121.223 0.038 0.000 2.051 94 L HA -0.196 4.138 4.340 -0.009 0.000 0.214 94 L C -0.369 176.513 176.870 0.020 0.000 1.076 94 L CA 1.916 56.770 54.840 0.023 0.000 0.758 94 L CB -1.970 40.091 42.059 0.003 0.000 0.890 94 L HN 0.213 nan 8.230 nan 0.000 0.433 95 P HA -0.121 nan 4.420 nan 0.000 0.218 95 P C 0.879 178.178 177.300 -0.001 0.000 1.149 95 P CA 1.165 64.265 63.100 -0.000 0.000 0.817 95 P CB -0.007 31.694 31.700 0.001 0.000 0.785 96 D N -1.108 119.311 120.400 0.030 0.000 2.219 96 D HA -0.058 4.576 4.640 -0.009 0.000 0.205 96 D C 1.819 178.169 176.300 0.083 0.000 0.970 96 D CA 1.007 55.042 54.000 0.058 0.000 0.851 96 D CB -0.177 40.678 40.800 0.091 0.000 0.943 96 D HN 0.235 nan 8.370 nan 0.000 0.488 97 L N -0.442 120.827 121.223 0.077 0.000 2.316 97 L HA 0.014 4.348 4.340 -0.009 0.000 0.207 97 L C 2.406 179.302 176.870 0.044 0.000 1.070 97 L CA 0.105 55.019 54.840 0.123 0.000 0.820 97 L CB -0.204 41.932 42.059 0.129 0.000 0.992 97 L HN -0.166 nan 8.230 nan 0.000 0.466 98 V N 1.034 120.943 119.914 -0.009 0.000 2.313 98 V HA -0.229 3.885 4.120 -0.009 0.000 0.253 98 V C -0.254 175.784 176.094 -0.095 0.000 1.070 98 V CA 2.297 64.574 62.300 -0.037 0.000 1.057 98 V CB -1.779 30.021 31.823 -0.040 0.000 0.653 98 V HN 0.343 nan 8.190 nan 0.000 0.450 99 P HA -0.136 nan 4.420 nan 0.000 0.219 99 P C 1.164 178.254 177.300 -0.350 0.000 1.146 99 P CA 1.627 64.510 63.100 -0.362 0.000 0.808 99 P CB -0.106 31.222 31.700 -0.620 0.000 0.779 100 Y N -2.073 118.243 120.300 0.027 0.000 2.497 100 Y HA 0.187 4.731 4.550 -0.010 0.000 0.265 100 Y C 1.340 177.253 175.900 0.022 0.000 1.111 100 Y CA -0.704 57.413 58.100 0.029 0.000 1.288 100 Y CB -0.221 38.265 38.460 0.043 0.000 1.082 100 Y HN -0.197 nan 8.280 nan 0.000 0.536 101 L N 1.182 122.479 121.223 0.123 0.000 2.483 101 L HA 0.032 4.367 4.340 -0.009 0.000 0.276 101 L C 0.896 177.793 176.870 0.045 0.000 1.213 101 L CA 0.632 55.516 54.840 0.072 0.000 0.843 101 L CB 0.868 42.948 42.059 0.035 0.000 1.107 101 L HN 0.302 nan 8.230 nan 0.000 0.487 102 R N 2.083 122.601 120.500 0.030 0.000 2.789 102 R HA 0.238 4.573 4.340 -0.009 0.000 0.166 102 R C 1.790 178.090 176.300 -0.000 0.000 0.957 102 R CA -0.065 56.045 56.100 0.017 0.000 1.084 102 R CB -0.061 30.252 30.300 0.022 0.000 1.312 102 R HN 0.495 nan 8.270 nan 0.000 0.546 103 I N 1.588 122.153 120.570 -0.008 0.000 2.315 103 I HA -0.184 3.980 4.170 -0.009 0.000 0.248 103 I C 1.123 177.225 176.117 -0.026 0.000 1.117 103 I CA 1.501 62.789 61.300 -0.019 0.000 1.404 103 I CB -0.013 37.970 38.000 -0.028 0.000 1.071 103 I HN 0.100 nan 8.210 nan 0.000 0.419 104 K N 0.239 120.622 120.400 -0.028 0.000 2.514 104 K HA 0.094 4.409 4.320 -0.009 0.000 0.207 104 K C 1.469 178.052 176.600 -0.028 0.000 1.035 104 K CA -0.157 56.108 56.287 -0.035 0.000 1.113 104 K CB 0.557 33.024 32.500 -0.055 0.000 0.846 104 K HN 0.101 nan 8.250 nan 0.000 0.491 105 K N 2.140 122.529 120.400 -0.018 0.000 2.002 105 K HA -0.154 4.160 4.320 -0.009 0.000 0.209 105 K C 1.395 177.983 176.600 -0.019 0.000 1.048 105 K CA 1.544 57.822 56.287 -0.015 0.000 0.930 105 K CB 0.186 32.680 32.500 -0.010 0.000 0.714 105 K HN -0.001 nan 8.250 nan 0.000 0.438 106 K N 0.414 120.801 120.400 -0.022 0.000 2.034 106 K HA -0.251 4.064 4.320 -0.009 0.000 0.214 106 K C 2.342 178.925 176.600 -0.029 0.000 1.051 106 K CA 2.286 58.557 56.287 -0.026 0.000 0.931 106 K CB -0.211 32.271 32.500 -0.030 0.000 0.715 106 K HN 0.163 nan 8.250 nan 0.000 0.446 107 Q N 0.110 119.892 119.800 -0.031 0.000 2.133 107 Q HA -0.204 4.130 4.340 -0.009 0.000 0.208 107 Q C 2.043 178.022 176.000 -0.034 0.000 0.991 107 Q CA 2.174 57.957 55.803 -0.033 0.000 0.867 107 Q CB -0.407 28.311 28.738 -0.033 0.000 0.911 107 Q HN 0.428 nan 8.270 nan 0.000 0.417 108 A N 0.382 123.182 122.820 -0.032 0.000 1.898 108 A HA -0.205 4.110 4.320 -0.009 0.000 0.216 108 A C 1.796 179.372 177.584 -0.014 0.000 1.181 108 A CA 1.651 53.670 52.037 -0.030 0.000 0.620 108 A CB -0.697 18.288 19.000 -0.025 0.000 0.819 108 A HN 0.486 nan 8.150 nan 0.000 0.442 109 N N -1.003 117.693 118.700 -0.007 0.000 2.223 109 N HA -0.136 4.598 4.740 -0.009 0.000 0.185 109 N C 1.871 177.406 175.510 0.042 0.000 1.016 109 N CA 0.679 53.737 53.050 0.014 0.000 0.863 109 N CB -0.033 38.459 38.487 0.010 0.000 0.983 109 N HN 0.273 nan 8.380 nan 0.000 0.429 110 R N 0.926 121.433 120.500 0.010 0.000 2.073 110 R HA 0.006 4.341 4.340 -0.009 0.000 0.229 110 R C 2.046 178.365 176.300 0.031 0.000 1.120 110 R CA 0.592 56.696 56.100 0.007 0.000 0.967 110 R CB -0.883 29.389 30.300 -0.047 0.000 0.862 110 R HN 0.274 nan 8.270 nan 0.000 0.436 111 I N 1.071 121.639 120.570 -0.003 0.000 2.151 111 I HA -0.257 3.908 4.170 -0.009 0.000 0.243 111 I C 2.231 178.354 176.117 0.010 0.000 1.080 111 I CA 1.139 62.428 61.300 -0.017 0.000 1.339 111 I CB -0.972 36.998 38.000 -0.050 0.000 1.039 111 I HN 0.051 nan 8.210 nan 0.000 0.409 112 L N -0.060 121.175 121.223 0.021 0.000 2.083 112 L HA -0.205 4.130 4.340 -0.009 0.000 0.209 112 L C 2.595 179.485 176.870 0.033 0.000 1.083 112 L CA 1.663 56.514 54.840 0.018 0.000 0.752 112 L CB -1.545 40.521 42.059 0.011 0.000 0.899 112 L HN 0.326 nan 8.230 nan 0.000 0.433 113 H N -0.795 118.262 119.070 -0.022 0.000 2.321 113 H HA -0.145 4.406 4.556 -0.009 0.000 0.300 113 H C 2.304 177.625 175.328 -0.012 0.000 1.087 113 H CA 2.001 58.037 56.048 -0.020 0.000 1.319 113 H CB 0.084 29.828 29.762 -0.030 0.000 1.379 113 H HN 0.239 nan 8.280 nan 0.000 0.501 114 I N 0.058 120.716 120.570 0.146 0.000 2.163 114 I HA -0.289 3.875 4.170 -0.009 0.000 0.243 114 I C 2.136 178.299 176.117 0.078 0.000 1.085 114 I CA 1.366 62.717 61.300 0.085 0.000 1.347 114 I CB -0.219 37.794 38.000 0.022 0.000 1.044 114 I HN 0.334 nan 8.210 nan 0.000 0.408 115 I N 0.677 121.273 120.570 0.044 0.000 2.264 115 I HA -0.306 3.859 4.170 -0.009 0.000 0.248 115 I C 1.907 178.063 176.117 0.065 0.000 1.111 115 I CA 1.301 62.633 61.300 0.053 0.000 1.382 115 I CB -0.496 37.515 38.000 0.018 0.000 1.060 115 I HN 0.306 nan 8.210 nan 0.000 0.418 116 N N 0.224 118.927 118.700 0.005 0.000 2.409 116 N HA 0.042 4.776 4.740 -0.009 0.000 0.179 116 N C 1.605 177.101 175.510 -0.024 0.000 1.032 116 N CA 0.882 53.912 53.050 -0.034 0.000 0.898 116 N CB 0.126 38.544 38.487 -0.116 0.000 0.971 116 N HN 0.335 nan 8.380 nan 0.000 0.441 117 L N -1.109 120.118 121.223 0.007 0.000 2.590 117 L HA 0.106 4.441 4.340 -0.009 0.000 0.227 117 L C 1.666 178.577 176.870 0.067 0.000 1.099 117 L CA -0.003 54.850 54.840 0.022 0.000 0.872 117 L CB -0.046 42.036 42.059 0.038 0.000 1.088 117 L HN 0.066 nan 8.230 nan 0.000 0.479 118 Y N 2.286 122.587 120.300 0.001 0.000 2.145 118 Y HA -0.114 4.431 4.550 -0.008 0.000 0.286 118 Y C -0.579 175.355 175.900 0.058 0.000 1.145 118 Y CA 1.354 59.470 58.100 0.027 0.000 1.148 118 Y CB -1.436 37.041 38.460 0.029 0.000 0.981 118 Y HN 0.066 nan 8.280 nan 0.000 0.507 119 P HA -0.244 nan 4.420 nan 0.000 0.216 119 P C 1.063 178.231 177.300 -0.220 0.000 1.167 119 P CA 2.458 65.424 63.100 -0.224 0.000 0.914 119 P CB -0.178 31.488 31.700 -0.055 0.000 0.793 120 Q N -1.646 118.085 119.800 -0.116 0.000 2.444 120 Q HA 0.171 4.505 4.340 -0.009 0.000 0.206 120 Q C 1.711 177.688 176.000 -0.038 0.000 0.948 120 Q CA 0.860 56.623 55.803 -0.066 0.000 0.946 120 Q CB -0.449 28.272 28.738 -0.029 0.000 1.027 120 Q HN 0.253 nan 8.270 nan 0.000 0.513 121 A N 0.205 122.988 122.820 -0.063 0.000 2.195 121 A HA -0.059 4.255 4.320 -0.009 0.000 0.210 121 A C 2.044 179.760 177.584 0.220 0.000 1.165 121 A CA 0.478 52.567 52.037 0.086 0.000 0.806 121 A CB 0.071 19.117 19.000 0.078 0.000 0.847 121 A HN 0.150 nan 8.150 nan 0.000 0.482 122 Q N 0.340 120.124 119.800 -0.027 0.000 2.050 122 Q HA -0.094 4.240 4.340 -0.009 0.000 0.202 122 Q C 0.933 176.953 176.000 0.034 0.000 0.980 122 Q CA 1.875 57.688 55.803 0.017 0.000 0.840 122 Q CB -0.078 28.551 28.738 -0.181 0.000 0.898 122 Q HN 0.299 nan 8.270 nan 0.000 0.424 123 K N 0.051 120.447 120.400 -0.005 0.000 2.537 123 K HA 0.254 4.568 4.320 -0.009 0.000 0.206 123 K C -0.898 175.691 176.600 -0.018 0.000 1.041 123 K CA -0.080 56.188 56.287 -0.032 0.000 1.090 123 K CB 0.485 32.957 32.500 -0.046 0.000 0.833 123 K HN 0.044 nan 8.250 nan 0.000 0.493 124 N N 0.693 119.416 118.700 0.037 0.000 2.696 124 N HA 0.199 4.933 4.740 -0.009 0.000 0.246 124 N C -2.347 173.236 175.510 0.123 0.000 1.057 124 N CA -2.028 51.054 53.050 0.054 0.000 0.867 124 N CB 1.494 40.019 38.487 0.063 0.000 1.141 124 N HN -0.163 nan 8.380 nan 0.000 0.517 125 P HA -0.163 nan 4.420 nan 0.000 0.218 125 P C 1.406 178.891 177.300 0.308 0.000 1.146 125 P CA 1.101 64.219 63.100 0.030 0.000 0.820 125 P CB 0.473 31.958 31.700 -0.358 0.000 0.778 126 S N -0.479 115.339 115.700 0.197 0.000 2.335 126 S HA -0.108 4.356 4.470 -0.009 0.000 0.217 126 S C 1.798 176.530 174.600 0.222 0.000 1.032 126 S CA 1.131 59.457 58.200 0.211 0.000 0.985 126 S CB -0.608 62.666 63.200 0.124 0.000 0.896 126 S HN 0.015 nan 8.310 nan 0.000 0.445 127 K N -0.295 120.212 120.400 0.178 0.000 2.280 127 K HA -0.008 4.307 4.320 -0.009 0.000 0.202 127 K C 1.688 178.401 176.600 0.188 0.000 1.047 127 K CA 1.191 57.564 56.287 0.144 0.000 0.942 127 K CB -0.302 32.259 32.500 0.101 0.000 0.739 127 K HN 0.497 nan 8.250 nan 0.000 0.457 128 F N 1.112 121.150 119.950 0.148 0.000 2.259 128 F HA -0.055 4.466 4.527 -0.010 0.000 0.298 128 F C 1.603 177.516 175.800 0.188 0.000 1.088 128 F CA 0.853 58.967 58.000 0.189 0.000 1.358 128 F CB 0.121 39.278 39.000 0.261 0.000 1.040 128 F HN -0.102 nan 8.300 nan 0.000 0.505 129 L N -0.264 121.185 121.223 0.377 0.000 2.056 129 L HA -0.220 4.115 4.340 -0.009 0.000 0.207 129 L C 2.116 179.012 176.870 0.042 0.000 1.078 129 L CA 1.297 56.294 54.840 0.263 0.000 0.749 129 L CB -0.679 41.601 42.059 0.369 0.000 0.901 129 L HN 0.049 nan 8.230 nan 0.000 0.433 130 D N 0.015 120.424 120.400 0.015 0.000 2.117 130 D HA -0.210 4.424 4.640 -0.009 0.000 0.197 130 D C 2.198 178.433 176.300 -0.107 0.000 0.987 130 D CA 1.146 55.101 54.000 -0.075 0.000 0.829 130 D CB -0.051 40.739 40.800 -0.017 0.000 0.961 130 D HN 0.253 nan 8.370 nan 0.000 0.460 131 L N 0.645 121.800 121.223 -0.113 0.000 1.994 131 L HA -0.184 4.150 4.340 -0.009 0.000 0.208 131 L C 2.324 179.064 176.870 -0.217 0.000 1.071 131 L CA 1.022 55.760 54.840 -0.169 0.000 0.745 131 L CB -0.109 41.789 42.059 -0.270 0.000 0.892 131 L HN -0.122 nan 8.230 nan 0.000 0.431 132 V N -0.245 119.507 119.914 -0.271 0.000 2.688 132 V HA -0.295 3.819 4.120 -0.009 0.000 0.256 132 V C 2.478 178.500 176.094 -0.120 0.000 1.084 132 V CA 1.843 64.034 62.300 -0.182 0.000 1.103 132 V CB -0.704 31.063 31.823 -0.093 0.000 0.688 132 V HN 0.417 nan 8.190 nan 0.000 0.480 133 K N 0.661 120.950 120.400 -0.184 0.000 2.026 133 K HA -0.092 4.223 4.320 -0.009 0.000 0.208 133 K C 1.848 178.346 176.600 -0.170 0.000 1.048 133 K CA 1.652 57.786 56.287 -0.254 0.000 0.929 133 K CB -0.325 31.947 32.500 -0.381 0.000 0.713 133 K HN 0.457 nan 8.250 nan 0.000 0.439 134 I N 0.215 120.692 120.570 -0.156 0.000 2.567 134 I HA -0.218 3.946 4.170 -0.009 0.000 0.257 134 I C 1.795 177.855 176.117 -0.095 0.000 1.184 134 I CA 0.540 61.759 61.300 -0.134 0.000 1.451 134 I CB -0.137 37.789 38.000 -0.124 0.000 1.089 134 I HN -0.028 nan 8.210 nan 0.000 0.441 135 V N 0.723 120.585 119.914 -0.087 0.000 2.427 135 V HA -0.253 3.861 4.120 -0.009 0.000 0.248 135 V C 2.037 178.106 176.094 -0.041 0.000 1.051 135 V CA 1.842 64.108 62.300 -0.057 0.000 1.048 135 V CB -0.580 31.210 31.823 -0.055 0.000 0.666 135 V HN 0.372 nan 8.190 nan 0.000 0.456 136 D N -0.192 120.179 120.400 -0.049 0.000 2.144 136 D HA -0.162 4.473 4.640 -0.009 0.000 0.199 136 D C 1.964 178.238 176.300 -0.043 0.000 0.984 136 D CA 1.321 55.301 54.000 -0.034 0.000 0.834 136 D CB -0.264 40.522 40.800 -0.024 0.000 0.955 136 D HN 0.388 nan 8.370 nan 0.000 0.465 137 D N -0.063 120.297 120.400 -0.067 0.000 2.117 137 D HA -0.103 4.532 4.640 -0.009 0.000 0.198 137 D C 2.093 178.362 176.300 -0.051 0.000 0.982 137 D CA 0.532 54.491 54.000 -0.069 0.000 0.828 137 D CB 0.059 40.799 40.800 -0.100 0.000 0.967 137 D HN -0.005 nan 8.370 nan 0.000 0.464 138 V N 0.721 120.608 119.914 -0.045 0.000 2.307 138 V HA -0.237 3.878 4.120 -0.009 0.000 0.245 138 V C 2.596 178.686 176.094 -0.006 0.000 1.045 138 V CA 1.692 63.977 62.300 -0.026 0.000 1.024 138 V CB -0.656 31.155 31.823 -0.021 0.000 0.651 138 V HN 0.253 nan 8.190 nan 0.000 0.449 139 Q N 0.287 120.088 119.800 0.000 0.000 2.050 139 Q HA -0.236 4.099 4.340 -0.009 0.000 0.202 139 Q C 2.150 178.145 176.000 -0.009 0.000 0.980 139 Q CA 2.003 57.810 55.803 0.008 0.000 0.840 139 Q CB -0.415 28.328 28.738 0.009 0.000 0.898 139 Q HN 0.743 nan 8.270 nan 0.000 0.424 140 N N 0.544 119.234 118.700 -0.017 0.000 2.094 140 N HA -0.170 4.564 4.740 -0.009 0.000 0.191 140 N C 1.830 177.326 175.510 -0.023 0.000 1.023 140 N CA 0.848 53.885 53.050 -0.021 0.000 0.857 140 N CB -0.133 38.339 38.487 -0.026 0.000 1.013 140 N HN 0.155 nan 8.380 nan 0.000 0.426 141 L N 0.829 122.037 121.223 -0.025 0.000 2.079 141 L HA -0.147 4.188 4.340 -0.009 0.000 0.210 141 L C 0.712 177.568 176.870 -0.024 0.000 1.081 141 L CA 0.944 55.769 54.840 -0.026 0.000 0.752 141 L CB -0.407 41.635 42.059 -0.028 0.000 0.896 141 L HN 0.261 nan 8.230 nan 0.000 0.433 142 N N 0.752 119.440 118.700 -0.020 0.000 2.375 142 N HA 0.082 4.816 4.740 -0.009 0.000 0.220 142 N C -0.350 175.143 175.510 -0.029 0.000 1.170 142 N CA 0.451 53.487 53.050 -0.024 0.000 0.833 142 N CB 0.159 38.636 38.487 -0.017 0.000 1.069 142 N HN 0.378 nan 8.380 nan 0.000 0.479 143 K N 0.218 120.603 120.400 -0.026 0.000 2.395 143 K HA 0.434 4.748 4.320 -0.009 0.000 0.247 143 K C -0.037 176.548 176.600 -0.025 0.000 0.973 143 K CA -0.787 55.484 56.287 -0.026 0.000 0.828 143 K CB 2.399 34.886 32.500 -0.023 0.000 1.272 143 K HN -0.043 nan 8.250 nan 0.000 0.439 144 R N 0.288 120.774 120.500 -0.023 0.000 2.539 144 R HA 0.182 4.517 4.340 -0.009 0.000 0.275 144 R C 0.666 176.955 176.300 -0.019 0.000 1.077 144 R CA -0.166 55.921 56.100 -0.021 0.000 1.097 144 R CB 0.435 30.723 30.300 -0.020 0.000 1.018 144 R HN 0.739 nan 8.270 nan 0.000 0.483 145 A N 1.880 124.690 122.820 -0.017 0.000 2.264 145 A HA -0.120 4.195 4.320 -0.009 0.000 0.207 145 A C 0.888 178.464 177.584 -0.014 0.000 1.196 145 A CA 1.229 53.256 52.037 -0.016 0.000 0.778 145 A CB -0.460 18.531 19.000 -0.015 0.000 0.779 145 A HN 0.861 nan 8.150 nan 0.000 0.483 146 D N -1.224 119.168 120.400 -0.014 0.000 2.469 146 D HA 0.073 4.707 4.640 -0.009 0.000 0.213 146 D C 0.088 176.380 176.300 -0.013 0.000 1.135 146 D CA -0.063 53.929 54.000 -0.013 0.000 0.834 146 D CB 0.070 40.863 40.800 -0.012 0.000 1.009 146 D HN 0.502 nan 8.370 nan 0.000 0.507 147 E N 0.326 120.518 120.200 -0.014 0.000 2.254 147 E HA 0.406 4.750 4.350 -0.009 0.000 0.261 147 E C -0.318 176.274 176.600 -0.014 0.000 1.051 147 E CA -1.031 55.360 56.400 -0.015 0.000 0.902 147 E CB 1.611 31.300 29.700 -0.017 0.000 1.168 147 E HN -0.019 nan 8.360 nan 0.000 0.423 148 L N 1.687 122.902 121.223 -0.013 0.000 2.514 148 L HA 0.022 4.356 4.340 -0.009 0.000 0.280 148 L C 0.411 177.273 176.870 -0.012 0.000 1.223 148 L CA 0.892 55.724 54.840 -0.012 0.000 0.864 148 L CB -0.262 41.790 42.059 -0.012 0.000 1.118 148 L HN 0.242 nan 8.230 nan 0.000 0.494 149 K N 1.509 121.903 120.400 -0.010 0.000 2.156 149 K HA 0.372 4.686 4.320 -0.009 0.000 0.271 149 K C 0.024 176.620 176.600 -0.007 0.000 0.995 149 K CA -0.648 55.634 56.287 -0.009 0.000 0.890 149 K CB 1.408 33.903 32.500 -0.007 0.000 1.073 149 K HN 0.576 nan 8.250 nan 0.000 0.454 150 S N 0.628 116.324 115.700 -0.007 0.000 2.560 150 S HA -0.045 4.420 4.470 -0.009 0.000 0.276 150 S C 0.791 175.392 174.600 0.002 0.000 1.350 150 S CA 0.422 58.618 58.200 -0.006 0.000 1.024 150 S CB 0.393 63.589 63.200 -0.006 0.000 0.864 150 S HN 0.716 nan 8.310 nan 0.000 0.536 151 T N 1.381 115.932 114.554 -0.005 0.000 3.948 151 T HA 0.190 4.535 4.350 -0.009 0.000 0.303 151 T C 0.669 175.348 174.700 -0.034 0.000 0.942 151 T CA -0.531 61.566 62.100 -0.006 0.000 1.028 151 T CB -0.672 68.182 68.868 -0.023 0.000 1.154 151 T HN 0.510 nan 8.240 nan 0.000 0.471 152 N N 0.467 119.150 118.700 -0.028 0.000 2.244 152 N HA -0.086 4.648 4.740 -0.009 0.000 0.183 152 N C 1.376 176.836 175.510 -0.084 0.000 1.016 152 N CA 1.174 54.176 53.050 -0.079 0.000 0.866 152 N CB -0.143 38.299 38.487 -0.075 0.000 0.980 152 N HN 0.603 nan 8.380 nan 0.000 0.430 153 Y N 2.465 122.685 120.300 -0.134 0.000 2.163 153 Y HA -0.145 4.399 4.550 -0.010 0.000 0.288 153 Y C 1.579 177.397 175.900 -0.136 0.000 1.136 153 Y CA 1.489 59.507 58.100 -0.136 0.000 1.147 153 Y CB -0.404 37.999 38.460 -0.095 0.000 0.987 153 Y HN -0.102 nan 8.280 nan 0.000 0.509 154 D N -0.107 120.074 120.400 -0.366 0.000 2.097 154 D HA -0.095 4.540 4.640 -0.009 0.000 0.197 154 D C 2.198 178.323 176.300 -0.293 0.000 0.984 154 D CA 1.414 55.163 54.000 -0.418 0.000 0.826 154 D CB -0.301 40.371 40.800 -0.214 0.000 0.973 154 D HN 0.341 nan 8.370 nan 0.000 0.460 155 R N -0.111 120.265 120.500 -0.208 0.000 2.237 155 R HA 0.086 4.421 4.340 -0.009 0.000 0.219 155 R C 1.927 178.094 176.300 -0.222 0.000 1.080 155 R CA 0.319 56.316 56.100 -0.171 0.000 0.995 155 R CB 0.071 30.296 30.300 -0.125 0.000 0.875 155 R HN 0.231 nan 8.270 nan 0.000 0.462 156 L N -0.026 121.001 121.223 -0.326 0.000 2.463 156 L HA 0.016 4.350 4.340 -0.009 0.000 0.219 156 L C 1.833 178.340 176.870 -0.606 0.000 1.088 156 L CA 0.123 54.678 54.840 -0.476 0.000 0.849 156 L CB 0.094 41.793 42.059 -0.600 0.000 1.012 156 L HN 0.178 nan 8.230 nan 0.000 0.468 157 L N -0.296 120.651 121.223 -0.461 0.000 2.156 157 L HA -0.102 4.232 4.340 -0.009 0.000 0.208 157 L C 2.375 179.193 176.870 -0.087 0.000 1.095 157 L CA 1.700 56.369 54.840 -0.285 0.000 0.770 157 L CB -0.408 41.454 42.059 -0.329 0.000 0.914 157 L HN 0.090 nan 8.230 nan 0.000 0.439 158 E N 0.194 120.320 120.200 -0.123 0.000 2.028 158 E HA -0.288 4.057 4.350 -0.009 0.000 0.191 158 E C 2.040 178.657 176.600 0.028 0.000 0.988 158 E CA 1.563 57.938 56.400 -0.042 0.000 0.799 158 E CB -0.313 29.349 29.700 -0.063 0.000 0.755 158 E HN 0.730 nan 8.360 nan 0.000 0.447 159 E N -0.140 120.072 120.200 0.020 0.000 2.118 159 E HA -0.199 4.146 4.350 -0.009 0.000 0.195 159 E C 1.897 178.652 176.600 0.260 0.000 0.992 159 E CA 0.798 57.266 56.400 0.114 0.000 0.804 159 E CB -0.111 29.658 29.700 0.115 0.000 0.741 159 E HN 0.037 nan 8.360 nan 0.000 0.458 160 F N 0.971 120.931 119.950 0.015 0.000 2.026 160 F HA -0.184 4.338 4.527 -0.007 0.000 0.296 160 F C 2.356 178.163 175.800 0.011 0.000 1.133 160 F CA 1.124 59.136 58.000 0.020 0.000 1.188 160 F CB -1.155 37.859 39.000 0.024 0.000 0.968 160 F HN 0.074 nan 8.300 nan 0.000 0.476 161 L N -0.191 121.164 121.223 0.220 0.000 2.013 161 L HA -0.233 4.101 4.340 -0.009 0.000 0.212 161 L C 1.897 178.810 176.870 0.072 0.000 1.073 161 L CA 1.570 56.475 54.840 0.108 0.000 0.753 161 L CB -0.602 41.501 42.059 0.073 0.000 0.890 161 L HN 0.017 nan 8.230 nan 0.000 0.432 162 K N 0.079 120.522 120.400 0.072 0.000 3.077 162 K HA 0.093 4.408 4.320 -0.009 0.000 0.269 162 K C 0.449 177.081 176.600 0.054 0.000 0.973 162 K CA 0.523 56.840 56.287 0.051 0.000 1.162 162 K CB -0.032 32.493 32.500 0.042 0.000 1.079 162 K HN 0.330 nan 8.250 nan 0.000 0.456 163 A N -1.199 121.653 122.820 0.052 0.000 2.654 163 A HA 0.290 4.604 4.320 -0.009 0.000 0.203 163 A C 0.954 178.542 177.584 0.006 0.000 1.306 163 A CA 0.313 52.373 52.037 0.038 0.000 1.041 163 A CB 0.307 19.347 19.000 0.067 0.000 1.217 163 A HN 0.450 nan 8.150 nan 0.000 0.510 164 G N 0.423 109.225 108.800 0.003 0.000 2.345 164 G HA2 -0.315 3.640 3.960 -0.009 0.000 0.218 164 G HA3 -0.315 3.640 3.960 -0.009 0.000 0.218 164 G C 1.035 175.906 174.900 -0.049 0.000 1.058 164 G CA 0.838 45.927 45.100 -0.018 0.000 0.632 164 G HN 0.384 nan 8.290 nan 0.000 0.508 165 K N 0.035 120.374 120.400 -0.102 0.000 2.293 165 K HA 0.170 4.485 4.320 -0.009 0.000 0.204 165 K C 1.145 177.659 176.600 -0.143 0.000 1.045 165 K CA 1.723 57.889 56.287 -0.202 0.000 0.933 165 K CB 0.120 32.337 32.500 -0.472 0.000 0.736 165 K HN 0.603 nan 8.250 nan 0.000 0.463 166 I N 0.000 120.540 120.570 -0.050 0.000 2.984 166 I HA 0.000 4.165 4.170 -0.009 0.000 0.288 166 I CA 0.000 61.305 61.300 0.009 0.000 1.566 166 I CB 0.000 38.040 38.000 0.066 0.000 1.214 166 I HN 0.000 nan 8.210 nan 0.000 0.494