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 2bkg_1_A DATA FIRST_RESID 12 DATA SEQUENCE SDLGKKLLEA ARAGQDDEVR ILMANGADVN AEDTYGDTPL HLAARVGHLE DATA SEQUENCE IVEVLLKNGA DVNALDFSGS TPLHLAAKRG HLEIVEVLLK YGADVNADDT DATA SEQUENCE IGSTPLHLAA DTGHLEIVEV LLKYGADVNA QDKFGKTAFD ISIDNGNEDL DATA SEQUENCE AEILQ 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.603 174.600 0.005 0.000 1.055 12 S CA 0.000 58.204 58.200 0.006 0.000 1.107 12 S CB 0.000 63.204 63.200 0.007 0.000 0.593 13 D N 2.819 123.221 120.400 0.004 0.000 2.097 13 D HA -0.003 4.605 4.640 -0.054 0.000 0.195 13 D C 1.721 178.023 176.300 0.003 0.000 0.989 13 D CA 1.395 55.397 54.000 0.003 0.000 0.827 13 D CB 0.204 41.006 40.800 0.003 0.000 0.966 13 D HN 0.605 nan 8.370 nan 0.000 0.456 14 L N -0.657 120.568 121.223 0.003 0.000 2.341 14 L HA 0.165 4.472 4.340 -0.054 0.000 0.214 14 L C 2.384 179.256 176.870 0.003 0.000 1.115 14 L CA 0.675 55.516 54.840 0.002 0.000 0.820 14 L CB -0.393 41.667 42.059 0.002 0.000 0.944 14 L HN 0.106 nan 8.230 nan 0.000 0.452 15 G N 0.455 109.258 108.800 0.004 0.000 2.418 15 G HA2 -0.304 3.624 3.960 -0.054 0.000 0.217 15 G HA3 -0.304 3.624 3.960 -0.054 0.000 0.217 15 G C 1.663 176.566 174.900 0.006 0.000 1.158 15 G CA 0.642 45.746 45.100 0.006 0.000 0.771 15 G HN 0.142 nan 8.290 nan 0.000 0.545 16 K N 1.082 121.486 120.400 0.006 0.000 2.148 16 K HA 0.046 4.333 4.320 -0.054 0.000 0.204 16 K C 2.340 178.945 176.600 0.008 0.000 1.050 16 K CA 1.033 57.325 56.287 0.008 0.000 0.942 16 K CB -0.183 32.321 32.500 0.007 0.000 0.724 16 K HN 0.271 nan 8.250 nan 0.000 0.446 17 K N -0.081 120.322 120.400 0.005 0.000 2.167 17 K HA -0.070 4.218 4.320 -0.054 0.000 0.203 17 K C 1.937 178.538 176.600 0.002 0.000 1.052 17 K CA 0.925 57.214 56.287 0.003 0.000 0.956 17 K CB -0.233 32.267 32.500 0.000 0.000 0.735 17 K HN 0.078 nan 8.250 nan 0.000 0.451 18 L N 1.790 123.015 121.223 0.002 0.000 2.046 18 L HA -0.121 4.187 4.340 -0.054 0.000 0.208 18 L C 1.969 178.842 176.870 0.006 0.000 1.077 18 L CA 1.438 56.279 54.840 0.001 0.000 0.747 18 L CB -0.427 41.633 42.059 0.000 0.000 0.896 18 L HN 0.063 nan 8.230 nan 0.000 0.432 19 L N -0.677 120.553 121.223 0.011 0.000 2.042 19 L HA -0.233 4.074 4.340 -0.054 0.000 0.210 19 L C 2.497 179.380 176.870 0.022 0.000 1.076 19 L CA 1.651 56.503 54.840 0.019 0.000 0.749 19 L CB -0.551 41.520 42.059 0.021 0.000 0.893 19 L HN 0.347 nan 8.230 nan 0.000 0.432 20 E N -0.342 119.868 120.200 0.017 0.000 2.107 20 E HA -0.138 4.180 4.350 -0.054 0.000 0.191 20 E C 2.301 178.908 176.600 0.011 0.000 0.982 20 E CA 0.916 57.326 56.400 0.017 0.000 0.809 20 E CB -0.099 29.609 29.700 0.014 0.000 0.756 20 E HN 0.489 nan 8.360 nan 0.000 0.459 21 A N 1.386 124.206 122.820 0.001 0.000 1.897 21 A HA -0.035 4.253 4.320 -0.054 0.000 0.215 21 A C 2.373 179.944 177.584 -0.022 0.000 1.181 21 A CA 1.424 53.451 52.037 -0.016 0.000 0.620 21 A CB -0.577 18.411 19.000 -0.020 0.000 0.821 21 A HN 0.280 nan 8.150 nan 0.000 0.443 22 A N -0.164 122.656 122.820 -0.001 0.000 1.883 22 A HA -0.208 4.080 4.320 -0.054 0.000 0.217 22 A C 2.292 179.926 177.584 0.083 0.000 1.186 22 A CA 1.817 53.866 52.037 0.020 0.000 0.624 22 A CB -0.534 18.479 19.000 0.023 0.000 0.822 22 A HN 0.530 nan 8.150 nan 0.000 0.444 23 R N -0.477 120.070 120.500 0.079 0.000 2.092 23 R HA -0.051 4.256 4.340 -0.054 0.000 0.231 23 R C 2.099 178.510 176.300 0.185 0.000 1.119 23 R CA 1.334 57.506 56.100 0.121 0.000 0.970 23 R CB -0.320 30.020 30.300 0.065 0.000 0.864 23 R HN 0.440 nan 8.270 nan 0.000 0.440 24 A N -0.263 122.600 122.820 0.072 0.000 2.167 24 A HA 0.162 4.450 4.320 -0.054 0.000 0.214 24 A C 1.237 178.702 177.584 -0.197 0.000 1.151 24 A CA 0.865 52.916 52.037 0.023 0.000 0.735 24 A CB -0.137 18.857 19.000 -0.010 0.000 0.802 24 A HN 0.569 nan 8.150 nan 0.000 0.467 25 G N -0.805 107.764 108.800 -0.385 0.000 2.212 25 G HA2 -0.232 3.696 3.960 -0.054 0.000 0.255 25 G HA3 -0.232 3.696 3.960 -0.054 0.000 0.255 25 G C -0.124 174.567 174.900 -0.350 0.000 1.062 25 G CA 0.241 44.875 45.100 -0.776 0.000 0.815 25 G HN 0.587 nan 8.290 nan 0.000 0.497 26 Q N 0.585 120.270 119.800 -0.192 0.000 2.571 26 Q HA 0.296 4.604 4.340 -0.054 0.000 0.222 26 Q C 1.357 177.302 176.000 -0.092 0.000 1.167 26 Q CA -0.019 55.715 55.803 -0.116 0.000 0.966 26 Q CB 0.544 29.238 28.738 -0.073 0.000 1.274 26 Q HN 0.571 nan 8.270 nan 0.000 0.552 27 D N 1.544 121.887 120.400 -0.095 0.000 2.178 27 D HA -0.240 4.368 4.640 -0.054 0.000 0.202 27 D C 1.099 177.370 176.300 -0.048 0.000 0.974 27 D CA 1.254 55.212 54.000 -0.071 0.000 0.841 27 D CB 0.019 40.778 40.800 -0.069 0.000 0.953 27 D HN 0.538 nan 8.370 nan 0.000 0.478 28 D N 1.107 121.480 120.400 -0.044 0.000 2.092 28 D HA -0.267 4.340 4.640 -0.054 0.000 0.193 28 D C 1.871 178.154 176.300 -0.029 0.000 0.994 28 D CA 1.371 55.352 54.000 -0.032 0.000 0.828 28 D CB -0.578 40.204 40.800 -0.029 0.000 0.963 28 D HN 0.242 nan 8.370 nan 0.000 0.450 29 E N 0.579 120.760 120.200 -0.032 0.000 2.106 29 E HA -0.091 4.227 4.350 -0.054 0.000 0.192 29 E C 2.249 178.835 176.600 -0.024 0.000 0.984 29 E CA 0.623 57.008 56.400 -0.026 0.000 0.806 29 E CB -0.255 29.430 29.700 -0.026 0.000 0.750 29 E HN 0.180 nan 8.360 nan 0.000 0.458 30 V N 0.607 120.503 119.914 -0.030 0.000 2.343 30 V HA -0.232 3.856 4.120 -0.054 0.000 0.247 30 V C 2.568 178.649 176.094 -0.021 0.000 1.051 30 V CA 2.145 64.429 62.300 -0.026 0.000 1.036 30 V CB -0.492 31.311 31.823 -0.034 0.000 0.654 30 V HN 0.271 nan 8.190 nan 0.000 0.451 31 R N -0.444 120.042 120.500 -0.022 0.000 2.092 31 R HA -0.096 4.211 4.340 -0.054 0.000 0.231 31 R C 2.215 178.508 176.300 -0.013 0.000 1.119 31 R CA 1.555 57.645 56.100 -0.017 0.000 0.970 31 R CB -0.217 30.073 30.300 -0.018 0.000 0.864 31 R HN 0.469 nan 8.270 nan 0.000 0.440 32 I N 0.517 121.079 120.570 -0.013 0.000 2.233 32 I HA -0.273 3.865 4.170 -0.054 0.000 0.243 32 I C 2.094 178.206 176.117 -0.008 0.000 1.093 32 I CA 1.007 62.300 61.300 -0.010 0.000 1.380 32 I CB -0.106 37.888 38.000 -0.011 0.000 1.067 32 I HN 0.166 nan 8.210 nan 0.000 0.413 33 L N -0.356 120.862 121.223 -0.009 0.000 2.046 33 L HA -0.242 4.065 4.340 -0.054 0.000 0.208 33 L C 2.601 179.468 176.870 -0.005 0.000 1.077 33 L CA 1.549 56.385 54.840 -0.007 0.000 0.747 33 L CB -0.478 41.577 42.059 -0.007 0.000 0.896 33 L HN 0.256 nan 8.230 nan 0.000 0.432 34 M N -0.801 118.795 119.600 -0.007 0.000 2.213 34 M HA -0.166 4.281 4.480 -0.054 0.000 0.263 34 M C 2.418 178.716 176.300 -0.003 0.000 1.062 34 M CA 1.657 56.954 55.300 -0.005 0.000 1.105 34 M CB -0.413 32.183 32.600 -0.007 0.000 1.385 34 M HN 0.329 nan 8.290 nan 0.000 0.417 35 A N 0.430 123.248 122.820 -0.004 0.000 1.968 35 A HA -0.116 4.172 4.320 -0.054 0.000 0.217 35 A C 1.767 179.350 177.584 -0.002 0.000 1.169 35 A CA 1.496 53.532 52.037 -0.003 0.000 0.638 35 A CB -0.553 18.445 19.000 -0.003 0.000 0.812 35 A HN 0.428 nan 8.150 nan 0.000 0.446 36 N N -0.799 117.899 118.700 -0.002 0.000 2.396 36 N HA 0.090 4.797 4.740 -0.054 0.000 0.180 36 N C 1.133 176.643 175.510 0.000 0.000 1.028 36 N CA 1.345 54.395 53.050 -0.001 0.000 0.893 36 N CB 0.096 38.582 38.487 -0.002 0.000 0.967 36 N HN 0.677 nan 8.380 nan 0.000 0.440 37 G N -1.287 107.513 108.800 0.000 0.000 2.151 37 G HA2 -0.062 3.865 3.960 -0.054 0.000 0.140 37 G HA3 -0.062 3.865 3.960 -0.054 0.000 0.140 37 G C 0.013 174.914 174.900 0.002 0.000 1.020 37 G CA -0.091 45.010 45.100 0.002 0.000 0.688 37 G HN 0.523 nan 8.290 nan 0.000 0.500 38 A N 0.331 123.152 122.820 0.001 0.000 2.462 38 A HA 0.499 4.787 4.320 -0.054 0.000 0.243 38 A C 0.499 178.084 177.584 0.002 0.000 1.076 38 A CA 0.609 52.647 52.037 0.002 0.000 0.773 38 A CB 0.356 19.356 19.000 0.000 0.000 1.010 38 A HN 0.568 nan 8.150 nan 0.000 0.493 39 D N 2.220 122.622 120.400 0.004 0.000 2.401 39 D HA 0.044 4.652 4.640 -0.054 0.000 0.254 39 D C 0.960 177.263 176.300 0.005 0.000 1.192 39 D CA 0.225 54.229 54.000 0.006 0.000 0.885 39 D CB 1.084 41.889 40.800 0.009 0.000 1.147 39 D HN 0.167 nan 8.370 nan 0.000 0.478 40 V N 4.472 124.388 119.914 0.003 0.000 2.626 40 V HA -0.117 3.971 4.120 -0.054 0.000 0.252 40 V C 0.898 176.992 176.094 0.001 0.000 1.067 40 V CA 1.307 63.606 62.300 -0.002 0.000 1.081 40 V CB -0.318 31.501 31.823 -0.005 0.000 0.686 40 V HN 0.550 nan 8.190 nan 0.000 0.468 41 N N 1.014 119.718 118.700 0.007 0.000 2.380 41 N HA 0.308 5.016 4.740 -0.054 0.000 0.255 41 N C 0.202 175.723 175.510 0.020 0.000 1.158 41 N CA 0.548 53.606 53.050 0.015 0.000 0.878 41 N CB 0.586 39.084 38.487 0.018 0.000 1.138 41 N HN 0.474 nan 8.380 nan 0.000 0.509 42 A N 0.867 123.696 122.820 0.015 0.000 2.531 42 A HA 0.104 4.392 4.320 -0.054 0.000 0.236 42 A C 0.346 177.935 177.584 0.009 0.000 1.062 42 A CA 0.322 52.366 52.037 0.012 0.000 0.760 42 A CB 0.390 19.396 19.000 0.010 0.000 0.995 42 A HN 0.291 nan 8.150 nan 0.000 0.501 43 E N 0.858 121.055 120.200 -0.005 0.000 2.212 43 E HA 0.374 4.692 4.350 -0.054 0.000 0.268 43 E C -0.801 175.772 176.600 -0.045 0.000 0.902 43 E CA -0.859 55.517 56.400 -0.040 0.000 0.779 43 E CB 1.435 31.086 29.700 -0.082 0.000 1.172 43 E HN 0.817 nan 8.360 nan 0.000 0.409 44 D N 0.270 120.635 120.400 -0.058 0.000 2.398 44 D HA -0.048 4.560 4.640 -0.054 0.000 0.264 44 D C 1.041 177.273 176.300 -0.114 0.000 1.263 44 D CA -0.312 53.664 54.000 -0.040 0.000 1.037 44 D CB 0.076 40.898 40.800 0.036 0.000 1.101 44 D HN 0.427 nan 8.370 nan 0.000 0.551 45 T N -4.011 110.460 114.554 -0.139 0.000 3.160 45 T HA -0.029 4.289 4.350 -0.054 0.000 0.257 45 T C 0.989 175.470 174.700 -0.366 0.000 1.147 45 T CA 0.517 62.483 62.100 -0.223 0.000 1.064 45 T CB -0.705 67.971 68.868 -0.320 0.000 0.949 45 T HN 0.442 nan 8.240 nan 0.000 0.526 46 Y N 0.924 121.125 120.300 -0.165 0.000 2.458 46 Y HA 0.490 5.005 4.550 -0.058 0.000 0.256 46 Y C 1.983 177.320 175.900 -0.938 0.000 1.159 46 Y CA -0.362 57.574 58.100 -0.274 0.000 1.261 46 Y CB 0.276 38.638 38.460 -0.163 0.000 1.119 46 Y HN 0.347 nan 8.280 nan 0.000 0.524 47 G N -0.017 108.130 108.800 -1.088 0.000 2.157 47 G HA2 -0.243 3.685 3.960 -0.054 0.000 0.248 47 G HA3 -0.243 3.685 3.960 -0.054 0.000 0.248 47 G C -0.346 174.227 174.900 -0.544 0.000 0.979 47 G CA -0.033 44.364 45.100 -1.172 0.000 0.650 47 G HN 0.310 nan 8.290 nan 0.000 0.529 48 D N 1.754 121.916 120.400 -0.396 0.000 2.308 48 D HA 0.433 5.040 4.640 -0.054 0.000 0.251 48 D C 1.253 177.537 176.300 -0.027 0.000 1.127 48 D CA 0.914 54.721 54.000 -0.322 0.000 0.876 48 D CB 1.338 41.989 40.800 -0.249 0.000 1.176 48 D HN 0.442 nan 8.370 nan 0.000 0.446 49 T N -0.426 114.274 114.554 0.244 0.000 2.824 49 T HA 0.258 4.576 4.350 -0.054 0.000 0.277 49 T C -1.873 172.896 174.700 0.116 0.000 0.975 49 T CA -1.593 60.602 62.100 0.158 0.000 0.966 49 T CB 1.595 70.550 68.868 0.145 0.000 1.054 49 T HN -0.045 nan 8.240 nan 0.000 0.533 50 P HA -0.038 nan 4.420 nan 0.000 0.216 50 P C 1.669 178.982 177.300 0.022 0.000 1.150 50 P CA 0.313 63.432 63.100 0.033 0.000 0.837 50 P CB -0.063 31.643 31.700 0.011 0.000 0.786 51 L N -0.997 120.218 121.223 -0.014 0.000 2.017 51 L HA -0.197 4.111 4.340 -0.054 0.000 0.208 51 L C 2.164 179.000 176.870 -0.057 0.000 1.073 51 L CA 2.048 56.847 54.840 -0.069 0.000 0.745 51 L CB -1.445 40.533 42.059 -0.134 0.000 0.894 51 L HN 0.029 nan 8.230 nan 0.000 0.432 52 H N -0.894 118.163 119.070 -0.022 0.000 2.319 52 H HA -0.206 4.320 4.556 -0.050 0.000 0.297 52 H C 2.176 177.493 175.328 -0.018 0.000 1.097 52 H CA 2.413 58.450 56.048 -0.017 0.000 1.285 52 H CB -0.283 29.465 29.762 -0.024 0.000 1.368 52 H HN 0.307 nan 8.280 nan 0.000 0.495 53 L N -0.386 120.912 121.223 0.125 0.000 2.056 53 L HA -0.123 4.185 4.340 -0.054 0.000 0.207 53 L C 2.795 179.684 176.870 0.032 0.000 1.078 53 L CA 0.870 55.747 54.840 0.061 0.000 0.749 53 L CB -0.586 41.503 42.059 0.050 0.000 0.901 53 L HN 0.347 nan 8.230 nan 0.000 0.433 54 A N 0.185 123.025 122.820 0.033 0.000 1.930 54 A HA -0.082 4.206 4.320 -0.054 0.000 0.217 54 A C 2.520 180.073 177.584 -0.052 0.000 1.175 54 A CA 1.551 53.598 52.037 0.017 0.000 0.627 54 A CB -0.560 18.460 19.000 0.033 0.000 0.815 54 A HN 0.386 nan 8.150 nan 0.000 0.443 55 A N -0.377 122.428 122.820 -0.025 0.000 1.969 55 A HA -0.102 4.185 4.320 -0.054 0.000 0.218 55 A C 2.216 179.833 177.584 0.055 0.000 1.169 55 A CA 1.606 53.635 52.037 -0.013 0.000 0.635 55 A CB -0.405 18.588 19.000 -0.011 0.000 0.810 55 A HN 0.566 nan 8.150 nan 0.000 0.445 56 R N -0.915 119.615 120.500 0.049 0.000 2.062 56 R HA -0.004 4.304 4.340 -0.054 0.000 0.226 56 R C 1.889 178.245 176.300 0.094 0.000 1.125 56 R CA 1.524 57.674 56.100 0.083 0.000 0.966 56 R CB -0.369 29.958 30.300 0.045 0.000 0.861 56 R HN 0.246 nan 8.270 nan 0.000 0.433 57 V N -0.052 119.820 119.914 -0.069 0.000 2.871 57 V HA 0.142 4.229 4.120 -0.054 0.000 0.256 57 V C 0.855 176.661 176.094 -0.480 0.000 1.082 57 V CA 1.634 63.813 62.300 -0.202 0.000 1.105 57 V CB 0.334 31.998 31.823 -0.265 0.000 0.713 57 V HN 0.767 nan 8.190 nan 0.000 0.473 58 G N -0.369 108.038 108.800 -0.656 0.000 2.135 58 G HA2 -0.215 3.713 3.960 -0.054 0.000 0.183 58 G HA3 -0.215 3.713 3.960 -0.054 0.000 0.183 58 G C -0.073 174.502 174.900 -0.541 0.000 1.004 58 G CA 0.105 44.579 45.100 -1.043 0.000 0.677 58 G HN 0.675 nan 8.290 nan 0.000 0.512 59 H N 0.278 119.215 119.070 -0.222 0.000 3.014 59 H HA 0.373 4.897 4.556 -0.054 0.000 0.266 59 H C 1.655 176.909 175.328 -0.123 0.000 1.455 59 H CA -0.477 55.486 56.048 -0.142 0.000 1.402 59 H CB 1.037 30.741 29.762 -0.096 0.000 1.626 59 H HN 0.196 nan 8.280 nan 0.000 0.520 60 L N 3.116 124.327 121.223 -0.019 0.000 2.042 60 L HA -0.212 4.096 4.340 -0.054 0.000 0.210 60 L C 2.444 179.297 176.870 -0.029 0.000 1.076 60 L CA 1.674 56.490 54.840 -0.041 0.000 0.749 60 L CB -0.269 41.765 42.059 -0.042 0.000 0.893 60 L HN 0.663 nan 8.230 nan 0.000 0.432 61 E N -0.258 119.933 120.200 -0.015 0.000 2.153 61 E HA -0.228 4.090 4.350 -0.054 0.000 0.194 61 E C 2.086 178.665 176.600 -0.035 0.000 0.988 61 E CA 1.501 57.886 56.400 -0.026 0.000 0.811 61 E CB -0.695 28.988 29.700 -0.028 0.000 0.746 61 E HN 0.474 nan 8.360 nan 0.000 0.466 62 I N 1.586 122.142 120.570 -0.024 0.000 2.233 62 I HA -0.160 3.977 4.170 -0.054 0.000 0.243 62 I C 2.756 178.845 176.117 -0.047 0.000 1.093 62 I CA 0.460 61.742 61.300 -0.030 0.000 1.380 62 I CB -1.291 36.706 38.000 -0.005 0.000 1.067 62 I HN -0.037 nan 8.210 nan 0.000 0.413 63 V N 1.185 121.068 119.914 -0.051 0.000 2.278 63 V HA -0.318 3.770 4.120 -0.054 0.000 0.251 63 V C 2.521 178.528 176.094 -0.146 0.000 1.062 63 V CA 2.003 64.244 62.300 -0.098 0.000 1.038 63 V CB -0.760 31.003 31.823 -0.101 0.000 0.646 63 V HN 0.443 nan 8.190 nan 0.000 0.447 64 E N -0.709 119.420 120.200 -0.119 0.000 2.051 64 E HA -0.193 4.125 4.350 -0.054 0.000 0.192 64 E C 2.265 178.796 176.600 -0.114 0.000 0.991 64 E CA 1.495 57.817 56.400 -0.131 0.000 0.799 64 E CB -0.274 29.390 29.700 -0.060 0.000 0.748 64 E HN 0.444 nan 8.360 nan 0.000 0.449 65 V N 1.094 120.963 119.914 -0.075 0.000 2.453 65 V HA -0.177 3.910 4.120 -0.054 0.000 0.247 65 V C 2.036 178.092 176.094 -0.062 0.000 1.048 65 V CA 1.172 63.441 62.300 -0.052 0.000 1.049 65 V CB -0.146 31.654 31.823 -0.037 0.000 0.672 65 V HN 0.226 nan 8.190 nan 0.000 0.457 66 L N -0.732 120.442 121.223 -0.081 0.000 2.017 66 L HA -0.189 4.119 4.340 -0.054 0.000 0.208 66 L C 2.432 179.238 176.870 -0.107 0.000 1.073 66 L CA 1.737 56.530 54.840 -0.079 0.000 0.745 66 L CB -0.544 41.467 42.059 -0.080 0.000 0.894 66 L HN 0.296 nan 8.230 nan 0.000 0.432 67 L N -0.410 120.694 121.223 -0.200 0.000 2.131 67 L HA -0.221 4.086 4.340 -0.054 0.000 0.210 67 L C 2.451 179.253 176.870 -0.114 0.000 1.092 67 L CA 1.287 55.943 54.840 -0.307 0.000 0.759 67 L CB -0.329 41.228 42.059 -0.837 0.000 0.903 67 L HN 0.213 nan 8.230 nan 0.000 0.435 68 K N -0.441 119.926 120.400 -0.056 0.000 2.296 68 K HA -0.016 4.272 4.320 -0.054 0.000 0.200 68 K C 1.189 177.812 176.600 0.038 0.000 1.048 68 K CA 0.517 56.838 56.287 0.056 0.000 0.966 68 K CB 0.111 32.640 32.500 0.047 0.000 0.754 68 K HN 0.271 nan 8.250 nan 0.000 0.466 69 N N 0.076 118.779 118.700 0.005 0.000 2.295 69 N HA 0.031 4.739 4.740 -0.054 0.000 0.221 69 N C 0.120 175.635 175.510 0.008 0.000 1.129 69 N CA 0.581 53.635 53.050 0.006 0.000 0.836 69 N CB 1.290 39.773 38.487 -0.006 0.000 1.040 69 N HN 0.297 nan 8.380 nan 0.000 0.494 70 G N 0.794 109.606 108.800 0.020 0.000 2.136 70 G HA2 -0.290 3.637 3.960 -0.054 0.000 0.242 70 G HA3 -0.290 3.637 3.960 -0.054 0.000 0.242 70 G C 0.317 175.222 174.900 0.009 0.000 0.989 70 G CA 0.117 45.233 45.100 0.027 0.000 0.682 70 G HN 0.525 nan 8.290 nan 0.000 0.522 71 A N 0.005 122.814 122.820 -0.019 0.000 2.561 71 A HA 0.415 4.703 4.320 -0.054 0.000 0.234 71 A C 0.639 178.206 177.584 -0.029 0.000 1.055 71 A CA 0.796 52.812 52.037 -0.036 0.000 0.756 71 A CB 0.293 19.249 19.000 -0.073 0.000 0.986 71 A HN 0.580 nan 8.150 nan 0.000 0.505 72 D N 2.544 122.929 120.400 -0.025 0.000 2.342 72 D HA 0.083 4.690 4.640 -0.054 0.000 0.260 72 D C 1.014 177.284 176.300 -0.051 0.000 1.278 72 D CA 0.156 54.146 54.000 -0.017 0.000 0.910 72 D CB 0.932 41.730 40.800 -0.003 0.000 1.079 72 D HN 0.184 nan 8.370 nan 0.000 0.496 73 V N 4.583 124.478 119.914 -0.032 0.000 2.594 73 V HA -0.141 3.947 4.120 -0.054 0.000 0.253 73 V C 0.956 177.014 176.094 -0.061 0.000 1.069 73 V CA 1.371 63.638 62.300 -0.054 0.000 1.082 73 V CB -0.255 31.570 31.823 0.003 0.000 0.680 73 V HN 0.511 nan 8.190 nan 0.000 0.469 74 N N 0.586 119.271 118.700 -0.026 0.000 2.321 74 N HA 0.321 5.029 4.740 -0.054 0.000 0.242 74 N C 0.213 175.733 175.510 0.016 0.000 1.141 74 N CA 0.561 53.610 53.050 -0.002 0.000 0.864 74 N CB 0.623 39.125 38.487 0.025 0.000 1.100 74 N HN 0.470 nan 8.380 nan 0.000 0.510 75 A N 0.695 123.502 122.820 -0.022 0.000 2.531 75 A HA 0.255 4.542 4.320 -0.054 0.000 0.236 75 A C 0.223 177.920 177.584 0.188 0.000 1.062 75 A CA 0.232 52.301 52.037 0.054 0.000 0.760 75 A CB 0.189 19.211 19.000 0.037 0.000 0.995 75 A HN 0.316 nan 8.150 nan 0.000 0.501 76 L N 2.586 123.936 121.223 0.212 0.000 2.296 76 L HA 0.345 4.652 4.340 -0.054 0.000 0.286 76 L C -0.078 176.853 176.870 0.103 0.000 1.023 76 L CA -0.928 54.030 54.840 0.197 0.000 0.812 76 L CB 1.575 43.711 42.059 0.128 0.000 1.223 76 L HN 0.948 nan 8.230 nan 0.000 0.421 77 D N 1.439 121.801 120.400 -0.064 0.000 2.478 77 D HA 0.109 4.717 4.640 -0.054 0.000 0.269 77 D C 0.840 177.132 176.300 -0.014 0.000 1.232 77 D CA -0.240 53.595 54.000 -0.275 0.000 1.059 77 D CB 0.461 40.938 40.800 -0.537 0.000 1.104 77 D HN 0.365 nan 8.370 nan 0.000 0.566 78 F N -0.981 118.946 119.950 -0.040 0.000 2.451 78 F HA -0.104 4.421 4.527 -0.004 0.000 0.299 78 F C 2.317 178.106 175.800 -0.018 0.000 1.101 78 F CA 0.613 58.605 58.000 -0.013 0.000 1.436 78 F CB 0.071 39.075 39.000 0.007 0.000 1.074 78 F HN 0.323 nan 8.300 nan 0.000 0.553 79 S N -0.341 115.430 115.700 0.118 0.000 2.593 79 S HA 0.267 4.705 4.470 -0.054 0.000 0.217 79 S C 1.572 176.162 174.600 -0.017 0.000 0.966 79 S CA 0.429 58.651 58.200 0.038 0.000 0.914 79 S CB 0.133 63.331 63.200 -0.003 0.000 0.776 79 S HN 0.505 nan 8.310 nan 0.000 0.523 80 G N 0.570 109.371 108.800 0.002 0.000 2.136 80 G HA2 -0.234 3.694 3.960 -0.054 0.000 0.242 80 G HA3 -0.234 3.694 3.960 -0.054 0.000 0.242 80 G C 0.014 174.856 174.900 -0.096 0.000 0.989 80 G CA 0.151 45.240 45.100 -0.018 0.000 0.682 80 G HN 0.663 nan 8.290 nan 0.000 0.522 81 S N 0.829 116.462 115.700 -0.111 0.000 2.537 81 S HA 0.670 5.107 4.470 -0.054 0.000 0.275 81 S C 0.694 175.427 174.600 0.222 0.000 1.272 81 S CA 0.204 58.312 58.200 -0.155 0.000 1.050 81 S CB 1.582 64.719 63.200 -0.104 0.000 0.961 81 S HN 1.020 nan 8.310 nan 0.000 0.496 82 T N 0.649 115.451 114.554 0.413 0.000 2.927 82 T HA 0.396 4.714 4.350 -0.054 0.000 0.281 82 T C -2.238 172.583 174.700 0.201 0.000 0.998 82 T CA -2.107 60.180 62.100 0.311 0.000 1.019 82 T CB 0.733 69.740 68.868 0.232 0.000 1.061 82 T HN 0.120 nan 8.240 nan 0.000 0.518 83 P HA -0.094 nan 4.420 nan 0.000 0.216 83 P C 1.653 178.956 177.300 0.005 0.000 1.150 83 P CA 0.422 63.468 63.100 -0.090 0.000 0.843 83 P CB -0.051 31.514 31.700 -0.224 0.000 0.787 84 L N -1.223 119.989 121.223 -0.018 0.000 2.042 84 L HA -0.202 4.105 4.340 -0.054 0.000 0.210 84 L C 2.133 178.983 176.870 -0.033 0.000 1.076 84 L CA 2.021 56.829 54.840 -0.054 0.000 0.749 84 L CB -1.406 40.586 42.059 -0.112 0.000 0.893 84 L HN 0.044 nan 8.230 nan 0.000 0.432 85 H N -1.081 118.003 119.070 0.024 0.000 2.319 85 H HA -0.171 4.356 4.556 -0.049 0.000 0.297 85 H C 2.155 177.502 175.328 0.031 0.000 1.097 85 H CA 2.368 58.440 56.048 0.039 0.000 1.285 85 H CB -0.173 29.623 29.762 0.058 0.000 1.368 85 H HN 0.307 nan 8.280 nan 0.000 0.495 86 L N -0.573 120.759 121.223 0.181 0.000 2.072 86 L HA -0.074 4.233 4.340 -0.054 0.000 0.205 86 L C 2.779 179.683 176.870 0.056 0.000 1.079 86 L CA 0.792 55.699 54.840 0.111 0.000 0.752 86 L CB -0.552 41.581 42.059 0.123 0.000 0.906 86 L HN 0.325 nan 8.230 nan 0.000 0.436 87 A N 0.323 123.174 122.820 0.052 0.000 1.902 87 A HA -0.143 4.145 4.320 -0.054 0.000 0.217 87 A C 2.544 180.087 177.584 -0.068 0.000 1.181 87 A CA 1.732 53.792 52.037 0.039 0.000 0.623 87 A CB -0.623 18.396 19.000 0.031 0.000 0.818 87 A HN 0.392 nan 8.150 nan 0.000 0.443 88 A N -0.211 122.582 122.820 -0.045 0.000 1.877 88 A HA -0.165 4.122 4.320 -0.054 0.000 0.216 88 A C 2.146 179.703 177.584 -0.044 0.000 1.186 88 A CA 1.972 53.976 52.037 -0.056 0.000 0.620 88 A CB -0.485 18.502 19.000 -0.022 0.000 0.822 88 A HN 0.535 nan 8.150 nan 0.000 0.443 89 K N -0.527 119.875 120.400 0.004 0.000 2.097 89 K HA -0.124 4.164 4.320 -0.054 0.000 0.206 89 K C 1.644 178.229 176.600 -0.026 0.000 1.049 89 K CA 1.240 57.550 56.287 0.038 0.000 0.933 89 K CB -0.080 32.451 32.500 0.051 0.000 0.717 89 K HN 0.340 nan 8.250 nan 0.000 0.442 90 R N -0.728 119.665 120.500 -0.179 0.000 2.317 90 R HA 0.071 4.379 4.340 -0.054 0.000 0.208 90 R C 0.762 176.615 176.300 -0.746 0.000 0.914 90 R CA 0.734 56.608 56.100 -0.376 0.000 1.060 90 R CB 0.572 30.623 30.300 -0.415 0.000 1.015 90 R HN 0.482 nan 8.270 nan 0.000 0.498 91 G N 1.587 109.896 108.800 -0.818 0.000 2.147 91 G HA2 -0.288 3.639 3.960 -0.054 0.000 0.244 91 G HA3 -0.288 3.639 3.960 -0.054 0.000 0.244 91 G C -0.375 174.167 174.900 -0.597 0.000 1.005 91 G CA 0.043 44.416 45.100 -1.210 0.000 0.713 91 G HN 0.591 nan 8.290 nan 0.000 0.515 92 H N -0.220 118.703 119.070 -0.244 0.000 2.882 92 H HA 0.393 4.916 4.556 -0.055 0.000 0.258 92 H C 1.633 176.887 175.328 -0.122 0.000 1.579 92 H CA -0.470 55.488 56.048 -0.150 0.000 1.340 92 H CB 0.903 30.595 29.762 -0.117 0.000 1.645 92 H HN 0.209 nan 8.280 nan 0.000 0.541 93 L N 2.075 123.290 121.223 -0.014 0.000 2.042 93 L HA -0.179 4.128 4.340 -0.054 0.000 0.210 93 L C 1.610 178.476 176.870 -0.008 0.000 1.076 93 L CA 1.875 56.701 54.840 -0.024 0.000 0.749 93 L CB 0.005 42.055 42.059 -0.015 0.000 0.893 93 L HN 0.437 nan 8.230 nan 0.000 0.432 94 E N -0.156 120.046 120.200 0.004 0.000 2.150 94 E HA -0.145 4.173 4.350 -0.054 0.000 0.193 94 E C 2.182 178.772 176.600 -0.016 0.000 0.985 94 E CA 1.648 58.046 56.400 -0.003 0.000 0.814 94 E CB -0.316 29.383 29.700 -0.002 0.000 0.752 94 E HN 0.582 nan 8.360 nan 0.000 0.466 95 I N -0.146 120.415 120.570 -0.015 0.000 2.202 95 I HA -0.235 3.903 4.170 -0.054 0.000 0.242 95 I C 2.040 178.130 176.117 -0.045 0.000 1.091 95 I CA 0.625 61.905 61.300 -0.033 0.000 1.368 95 I CB -0.212 37.774 38.000 -0.024 0.000 1.058 95 I HN 0.000 nan 8.210 nan 0.000 0.410 96 V N 0.896 120.785 119.914 -0.042 0.000 2.282 96 V HA -0.324 3.763 4.120 -0.054 0.000 0.249 96 V C 2.378 178.402 176.094 -0.116 0.000 1.057 96 V CA 2.070 64.323 62.300 -0.079 0.000 1.032 96 V CB -0.668 31.111 31.823 -0.074 0.000 0.645 96 V HN 0.447 nan 8.190 nan 0.000 0.447 97 E N -0.649 119.499 120.200 -0.086 0.000 2.085 97 E HA -0.210 4.108 4.350 -0.054 0.000 0.194 97 E C 2.247 178.804 176.600 -0.071 0.000 0.994 97 E CA 1.558 57.903 56.400 -0.092 0.000 0.801 97 E CB -0.265 29.423 29.700 -0.020 0.000 0.743 97 E HN 0.462 nan 8.360 nan 0.000 0.453 98 V N 0.874 120.771 119.914 -0.028 0.000 2.488 98 V HA -0.167 3.920 4.120 -0.054 0.000 0.246 98 V C 1.997 178.113 176.094 0.037 0.000 1.046 98 V CA 1.173 63.493 62.300 0.033 0.000 1.053 98 V CB -0.133 31.691 31.823 0.002 0.000 0.679 98 V HN 0.229 nan 8.190 nan 0.000 0.458 99 L N -0.579 120.613 121.223 -0.052 0.000 2.046 99 L HA -0.194 4.114 4.340 -0.054 0.000 0.208 99 L C 2.471 179.314 176.870 -0.046 0.000 1.077 99 L CA 1.828 56.632 54.840 -0.059 0.000 0.747 99 L CB -0.546 41.458 42.059 -0.092 0.000 0.896 99 L HN 0.315 nan 8.230 nan 0.000 0.432 100 L N -0.102 121.021 121.223 -0.167 0.000 2.046 100 L HA -0.241 4.066 4.340 -0.054 0.000 0.208 100 L C 2.706 179.497 176.870 -0.132 0.000 1.077 100 L CA 1.395 56.048 54.840 -0.312 0.000 0.747 100 L CB -0.503 41.022 42.059 -0.890 0.000 0.896 100 L HN 0.271 nan 8.230 nan 0.000 0.432 101 K N -0.186 120.195 120.400 -0.030 0.000 2.097 101 K HA -0.215 4.072 4.320 -0.054 0.000 0.206 101 K C 1.388 178.030 176.600 0.070 0.000 1.049 101 K CA 1.526 57.865 56.287 0.086 0.000 0.933 101 K CB -0.118 32.447 32.500 0.109 0.000 0.717 101 K HN 0.199 nan 8.250 nan 0.000 0.442 102 Y N 0.210 120.495 120.300 -0.024 0.000 2.496 102 Y HA 0.211 4.729 4.550 -0.054 0.000 0.313 102 Y C 1.026 176.917 175.900 -0.015 0.000 1.184 102 Y CA 0.475 58.566 58.100 -0.016 0.000 1.275 102 Y CB 0.614 39.059 38.460 -0.026 0.000 1.103 102 Y HN 0.386 nan 8.280 nan 0.000 0.513 103 G N -0.413 108.451 108.800 0.106 0.000 2.132 103 G HA2 -0.174 3.753 3.960 -0.054 0.000 0.234 103 G HA3 -0.174 3.753 3.960 -0.054 0.000 0.234 103 G C 0.380 175.309 174.900 0.048 0.000 0.989 103 G CA -0.171 44.971 45.100 0.070 0.000 0.676 103 G HN 0.633 nan 8.290 nan 0.000 0.522 104 A N 0.002 122.835 122.820 0.021 0.000 2.531 104 A HA 0.450 4.738 4.320 -0.054 0.000 0.236 104 A C 0.573 178.153 177.584 -0.006 0.000 1.062 104 A CA 0.728 52.759 52.037 -0.011 0.000 0.760 104 A CB 0.339 19.305 19.000 -0.056 0.000 0.995 104 A HN 0.568 nan 8.150 nan 0.000 0.501 105 D N 2.339 122.739 120.400 -0.000 0.000 2.338 105 D HA 0.103 4.711 4.640 -0.054 0.000 0.255 105 D C 0.934 177.224 176.300 -0.018 0.000 1.237 105 D CA 0.035 54.041 54.000 0.010 0.000 0.883 105 D CB 1.121 41.935 40.800 0.024 0.000 1.087 105 D HN 0.160 nan 8.370 nan 0.000 0.485 106 V N 4.557 124.470 119.914 -0.001 0.000 2.759 106 V HA -0.116 3.972 4.120 -0.054 0.000 0.256 106 V C 0.875 176.956 176.094 -0.021 0.000 1.080 106 V CA 1.322 63.614 62.300 -0.014 0.000 1.101 106 V CB -0.279 31.572 31.823 0.046 0.000 0.698 106 V HN 0.505 nan 8.190 nan 0.000 0.477 107 N N 0.558 119.261 118.700 0.004 0.000 2.275 107 N HA 0.326 5.034 4.740 -0.054 0.000 0.236 107 N C 0.198 175.735 175.510 0.044 0.000 1.154 107 N CA 0.546 53.611 53.050 0.025 0.000 0.866 107 N CB 0.693 39.204 38.487 0.039 0.000 1.093 107 N HN 0.455 nan 8.380 nan 0.000 0.515 108 A N 1.487 124.320 122.820 0.023 0.000 2.511 108 A HA 0.133 4.421 4.320 -0.054 0.000 0.242 108 A C 0.223 177.944 177.584 0.228 0.000 1.069 108 A CA 0.068 52.172 52.037 0.111 0.000 0.763 108 A CB 0.144 19.229 19.000 0.141 0.000 1.001 108 A HN 0.286 nan 8.150 nan 0.000 0.498 109 D N 2.306 122.838 120.400 0.220 0.000 2.375 109 D HA 0.407 5.015 4.640 -0.054 0.000 0.247 109 D C -0.799 175.568 176.300 0.112 0.000 1.061 109 D CA -0.543 53.577 54.000 0.200 0.000 0.834 109 D CB 1.479 42.340 40.800 0.102 0.000 1.247 109 D HN 0.542 nan 8.370 nan 0.000 0.489 110 D N 0.512 120.915 120.400 0.005 0.000 2.425 110 D HA -0.005 4.603 4.640 -0.054 0.000 0.274 110 D C 1.333 177.588 176.300 -0.075 0.000 1.242 110 D CA -0.377 53.531 54.000 -0.153 0.000 1.060 110 D CB -0.282 40.292 40.800 -0.376 0.000 1.112 110 D HN 0.295 nan 8.370 nan 0.000 0.561 111 T N -1.487 113.023 114.554 -0.074 0.000 2.699 111 T HA -0.183 4.135 4.350 -0.054 0.000 0.268 111 T C 1.582 176.239 174.700 -0.072 0.000 1.036 111 T CA 2.011 64.081 62.100 -0.050 0.000 1.147 111 T CB -0.708 68.144 68.868 -0.026 0.000 0.862 111 T HN 0.485 nan 8.240 nan 0.000 0.446 112 I N -2.445 118.075 120.570 -0.083 0.000 3.904 112 I HA 0.569 4.706 4.170 -0.054 0.000 0.333 112 I C 1.330 177.338 176.117 -0.182 0.000 1.361 112 I CA 0.133 61.347 61.300 -0.143 0.000 1.116 112 I CB -0.231 37.732 38.000 -0.062 0.000 1.028 112 I HN 0.302 nan 8.210 nan 0.000 0.398 113 G N 1.025 109.752 108.800 -0.123 0.000 2.143 113 G HA2 -0.267 3.660 3.960 -0.054 0.000 0.249 113 G HA3 -0.267 3.660 3.960 -0.054 0.000 0.249 113 G C 0.265 175.081 174.900 -0.141 0.000 0.981 113 G CA 0.251 45.286 45.100 -0.108 0.000 0.665 113 G HN 0.487 nan 8.290 nan 0.000 0.528 114 S N 1.206 116.830 115.700 -0.128 0.000 2.533 114 S HA 0.533 4.970 4.470 -0.054 0.000 0.282 114 S C 0.894 175.621 174.600 0.212 0.000 1.304 114 S CA 0.508 58.643 58.200 -0.108 0.000 1.063 114 S CB 1.173 64.373 63.200 0.001 0.000 0.881 114 S HN 1.096 nan 8.310 nan 0.000 0.493 115 T N 1.028 115.818 114.554 0.393 0.000 2.936 115 T HA 0.425 4.743 4.350 -0.054 0.000 0.282 115 T C -2.239 172.568 174.700 0.178 0.000 1.003 115 T CA -2.161 60.126 62.100 0.310 0.000 1.005 115 T CB 0.767 69.789 68.868 0.256 0.000 1.097 115 T HN 0.133 nan 8.240 nan 0.000 0.532 116 P HA -0.065 nan 4.420 nan 0.000 0.216 116 P C 1.661 178.971 177.300 0.018 0.000 1.150 116 P CA 0.396 63.441 63.100 -0.092 0.000 0.843 116 P CB -0.060 31.518 31.700 -0.203 0.000 0.787 117 L N -1.144 120.088 121.223 0.014 0.000 2.042 117 L HA -0.210 4.097 4.340 -0.054 0.000 0.210 117 L C 2.205 179.080 176.870 0.008 0.000 1.076 117 L CA 2.064 56.900 54.840 -0.007 0.000 0.749 117 L CB -1.334 40.685 42.059 -0.066 0.000 0.893 117 L HN 0.037 nan 8.230 nan 0.000 0.432 118 H N -1.057 118.048 119.070 0.059 0.000 2.319 118 H HA -0.178 4.348 4.556 -0.051 0.000 0.299 118 H C 2.184 177.552 175.328 0.066 0.000 1.092 118 H CA 2.272 58.361 56.048 0.068 0.000 1.302 118 H CB -0.317 29.495 29.762 0.084 0.000 1.373 118 H HN 0.282 nan 8.280 nan 0.000 0.497 119 L N -0.355 120.998 121.223 0.217 0.000 2.093 119 L HA -0.129 4.179 4.340 -0.054 0.000 0.208 119 L C 2.694 179.636 176.870 0.120 0.000 1.085 119 L CA 0.896 55.828 54.840 0.154 0.000 0.755 119 L CB -0.507 41.647 42.059 0.158 0.000 0.904 119 L HN 0.357 nan 8.230 nan 0.000 0.435 120 A N -0.027 122.857 122.820 0.107 0.000 1.929 120 A HA -0.023 4.264 4.320 -0.054 0.000 0.216 120 A C 2.534 180.170 177.584 0.088 0.000 1.176 120 A CA 1.333 53.445 52.037 0.125 0.000 0.628 120 A CB -0.505 18.548 19.000 0.089 0.000 0.816 120 A HN 0.362 nan 8.150 nan 0.000 0.444 121 A N -0.111 122.743 122.820 0.057 0.000 1.902 121 A HA -0.190 4.098 4.320 -0.054 0.000 0.217 121 A C 1.864 179.453 177.584 0.008 0.000 1.181 121 A CA 2.036 54.087 52.037 0.024 0.000 0.623 121 A CB -0.571 18.438 19.000 0.015 0.000 0.818 121 A HN 0.434 nan 8.150 nan 0.000 0.443 122 D N -0.530 119.891 120.400 0.035 0.000 2.219 122 D HA -0.092 4.516 4.640 -0.054 0.000 0.205 122 D C 1.853 178.138 176.300 -0.025 0.000 0.970 122 D CA 1.767 55.777 54.000 0.017 0.000 0.851 122 D CB -0.052 40.779 40.800 0.051 0.000 0.943 122 D HN 0.523 nan 8.370 nan 0.000 0.488 123 T N -4.002 110.530 114.554 -0.037 0.000 3.105 123 T HA 0.381 4.698 4.350 -0.054 0.000 0.253 123 T C 1.444 175.896 174.700 -0.414 0.000 1.047 123 T CA 0.343 62.349 62.100 -0.156 0.000 0.944 123 T CB 0.451 69.300 68.868 -0.030 0.000 1.016 123 T HN 0.127 nan 8.240 nan 0.000 0.544 124 G N 1.590 110.239 108.800 -0.251 0.000 2.147 124 G HA2 -0.243 3.684 3.960 -0.054 0.000 0.244 124 G HA3 -0.243 3.684 3.960 -0.054 0.000 0.244 124 G C -0.241 174.507 174.900 -0.252 0.000 1.005 124 G CA -0.078 44.883 45.100 -0.231 0.000 0.713 124 G HN 0.759 nan 8.290 nan 0.000 0.515 125 H N -0.358 118.704 119.070 -0.013 0.000 2.914 125 H HA 0.425 4.948 4.556 -0.055 0.000 0.264 125 H C 1.609 176.934 175.328 -0.005 0.000 1.433 125 H CA -0.247 55.792 56.048 -0.014 0.000 1.342 125 H CB 0.944 30.691 29.762 -0.027 0.000 1.582 125 H HN 0.232 nan 8.280 nan 0.000 0.525 126 L N 2.211 123.483 121.223 0.081 0.000 2.017 126 L HA -0.162 4.146 4.340 -0.054 0.000 0.208 126 L C 1.887 178.793 176.870 0.060 0.000 1.073 126 L CA 1.807 56.680 54.840 0.055 0.000 0.745 126 L CB -0.072 42.007 42.059 0.034 0.000 0.894 126 L HN 0.593 nan 8.230 nan 0.000 0.432 127 E N -0.248 119.991 120.200 0.065 0.000 2.077 127 E HA -0.238 4.079 4.350 -0.054 0.000 0.193 127 E C 2.266 178.894 176.600 0.047 0.000 0.989 127 E CA 1.785 58.216 56.400 0.051 0.000 0.800 127 E CB -0.251 29.476 29.700 0.045 0.000 0.746 127 E HN 0.607 nan 8.360 nan 0.000 0.452 128 I N 0.658 121.258 120.570 0.051 0.000 2.179 128 I HA -0.256 3.881 4.170 -0.054 0.000 0.242 128 I C 2.424 178.564 176.117 0.039 0.000 1.088 128 I CA 0.739 62.056 61.300 0.030 0.000 1.357 128 I CB -0.236 37.768 38.000 0.007 0.000 1.051 128 I HN -0.032 nan 8.210 nan 0.000 0.409 129 V N 0.866 120.812 119.914 0.053 0.000 2.282 129 V HA -0.324 3.764 4.120 -0.054 0.000 0.249 129 V C 2.368 178.489 176.094 0.044 0.000 1.057 129 V CA 2.083 64.408 62.300 0.043 0.000 1.032 129 V CB -0.737 31.112 31.823 0.042 0.000 0.645 129 V HN 0.461 nan 8.190 nan 0.000 0.447 130 E N -0.265 119.963 120.200 0.047 0.000 2.058 130 E HA -0.200 4.117 4.350 -0.054 0.000 0.194 130 E C 2.200 178.842 176.600 0.069 0.000 0.997 130 E CA 1.726 58.156 56.400 0.049 0.000 0.801 130 E CB -0.252 29.474 29.700 0.044 0.000 0.746 130 E HN 0.495 nan 8.360 nan 0.000 0.450 131 V N 1.314 121.276 119.914 0.079 0.000 2.379 131 V HA -0.207 3.880 4.120 -0.054 0.000 0.245 131 V C 2.301 178.498 176.094 0.172 0.000 1.044 131 V CA 1.195 63.575 62.300 0.134 0.000 1.036 131 V CB -0.425 31.452 31.823 0.091 0.000 0.664 131 V HN 0.246 nan 8.190 nan 0.000 0.453 132 L N -0.574 120.700 121.223 0.085 0.000 2.042 132 L HA -0.225 4.082 4.340 -0.054 0.000 0.210 132 L C 2.451 179.384 176.870 0.105 0.000 1.076 132 L CA 1.636 56.522 54.840 0.077 0.000 0.749 132 L CB -0.569 41.505 42.059 0.024 0.000 0.893 132 L HN 0.304 nan 8.230 nan 0.000 0.432 133 L N -0.655 120.613 121.223 0.076 0.000 2.046 133 L HA -0.214 4.094 4.340 -0.054 0.000 0.208 133 L C 2.714 179.618 176.870 0.056 0.000 1.077 133 L CA 0.986 55.858 54.840 0.053 0.000 0.747 133 L CB -0.477 41.603 42.059 0.034 0.000 0.896 133 L HN 0.187 nan 8.230 nan 0.000 0.432 134 K N -0.325 120.121 120.400 0.076 0.000 2.103 134 K HA -0.165 4.123 4.320 -0.054 0.000 0.207 134 K C 1.710 178.277 176.600 -0.055 0.000 1.048 134 K CA 1.473 57.767 56.287 0.011 0.000 0.930 134 K CB -0.648 31.857 32.500 0.008 0.000 0.716 134 K HN 0.300 nan 8.250 nan 0.000 0.444 135 Y N -0.246 120.052 120.300 -0.003 0.000 2.529 135 Y HA 0.135 4.653 4.550 -0.054 0.000 0.290 135 Y C 1.225 177.122 175.900 -0.005 0.000 1.177 135 Y CA 0.717 58.815 58.100 -0.003 0.000 1.305 135 Y CB 0.240 38.698 38.460 -0.003 0.000 1.047 135 Y HN 0.300 nan 8.280 nan 0.000 0.522 136 G N -0.620 108.232 108.800 0.087 0.000 2.138 136 G HA2 -0.117 3.811 3.960 -0.054 0.000 0.193 136 G HA3 -0.117 3.811 3.960 -0.054 0.000 0.193 136 G C 0.255 175.182 174.900 0.045 0.000 0.998 136 G CA -0.333 44.795 45.100 0.047 0.000 0.668 136 G HN 0.556 nan 8.290 nan 0.000 0.516 137 A N 0.114 122.964 122.820 0.050 0.000 2.531 137 A HA 0.448 4.736 4.320 -0.054 0.000 0.236 137 A C 0.442 178.034 177.584 0.014 0.000 1.062 137 A CA 0.876 52.930 52.037 0.028 0.000 0.760 137 A CB 0.348 19.360 19.000 0.020 0.000 0.995 137 A HN 0.534 nan 8.150 nan 0.000 0.501 138 D N 2.114 122.520 120.400 0.011 0.000 2.347 138 D HA 0.253 4.860 4.640 -0.054 0.000 0.235 138 D C 1.224 177.517 176.300 -0.011 0.000 1.149 138 D CA 0.077 54.082 54.000 0.007 0.000 0.850 138 D CB 0.962 41.776 40.800 0.023 0.000 1.061 138 D HN 0.357 nan 8.370 nan 0.000 0.487 139 V N 2.039 121.944 119.914 -0.016 0.000 2.970 139 V HA -0.028 4.060 4.120 -0.054 0.000 0.260 139 V C 1.095 177.180 176.094 -0.015 0.000 1.100 139 V CA 0.874 63.158 62.300 -0.026 0.000 1.122 139 V CB -0.424 31.384 31.823 -0.024 0.000 0.721 139 V HN 0.386 nan 8.190 nan 0.000 0.483 140 N N 1.352 120.051 118.700 -0.001 0.000 2.353 140 N HA 0.303 5.011 4.740 -0.054 0.000 0.185 140 N C 0.922 176.463 175.510 0.052 0.000 1.098 140 N CA 0.783 53.845 53.050 0.020 0.000 0.872 140 N CB 0.304 38.798 38.487 0.011 0.000 0.970 140 N HN 0.626 nan 8.380 nan 0.000 0.467 141 A N 1.326 124.181 122.820 0.059 0.000 2.545 141 A HA 0.024 4.312 4.320 -0.054 0.000 0.253 141 A C 0.349 178.070 177.584 0.228 0.000 1.074 141 A CA 0.247 52.360 52.037 0.127 0.000 0.760 141 A CB 0.044 19.138 19.000 0.156 0.000 1.005 141 A HN 0.216 nan 8.150 nan 0.000 0.506 142 Q N 1.532 121.443 119.800 0.186 0.000 2.241 142 Q HA 0.344 4.651 4.340 -0.054 0.000 0.254 142 Q C -0.337 175.714 176.000 0.085 0.000 0.917 142 Q CA -0.845 55.069 55.803 0.185 0.000 0.919 142 Q CB 1.497 30.296 28.738 0.101 0.000 1.237 142 Q HN 0.900 nan 8.270 nan 0.000 0.434 143 D N 1.090 121.469 120.400 -0.034 0.000 2.414 143 D HA -0.068 4.539 4.640 -0.054 0.000 0.259 143 D C 0.786 176.977 176.300 -0.181 0.000 1.269 143 D CA -0.283 53.592 54.000 -0.209 0.000 1.028 143 D CB 0.523 41.130 40.800 -0.322 0.000 1.093 143 D HN 0.571 nan 8.370 nan 0.000 0.545 144 K N -0.911 119.275 120.400 -0.356 0.000 2.362 144 K HA -0.083 4.205 4.320 -0.054 0.000 0.200 144 K C 0.748 177.008 176.600 -0.568 0.000 1.046 144 K CA 0.842 56.831 56.287 -0.498 0.000 0.952 144 K CB -0.401 31.719 32.500 -0.633 0.000 0.753 144 K HN 0.315 nan 8.250 nan 0.000 0.466 145 F N 0.584 120.524 119.950 -0.017 0.000 2.693 145 F HA 0.354 4.846 4.527 -0.057 0.000 0.303 145 F C 1.397 177.204 175.800 0.011 0.000 1.097 145 F CA 0.019 58.017 58.000 -0.004 0.000 1.330 145 F CB 0.775 39.770 39.000 -0.008 0.000 1.067 145 F HN 0.296 nan 8.300 nan 0.000 0.565 146 G N 0.064 108.924 108.800 0.100 0.000 2.157 146 G HA2 -0.246 3.682 3.960 -0.054 0.000 0.248 146 G HA3 -0.246 3.682 3.960 -0.054 0.000 0.248 146 G C 0.374 175.351 174.900 0.129 0.000 0.979 146 G CA -0.422 44.737 45.100 0.098 0.000 0.650 146 G HN 0.167 nan 8.290 nan 0.000 0.529 147 K N 1.778 122.274 120.400 0.160 0.000 2.234 147 K HA 0.490 4.778 4.320 -0.054 0.000 0.282 147 K C 0.941 177.718 176.600 0.296 0.000 1.039 147 K CA 0.373 56.774 56.287 0.190 0.000 0.928 147 K CB 1.372 33.984 32.500 0.186 0.000 1.039 147 K HN 0.489 nan 8.250 nan 0.000 0.470 148 T N -1.715 112.987 114.554 0.246 0.000 2.881 148 T HA 0.358 4.676 4.350 -0.054 0.000 0.278 148 T C 1.453 176.214 174.700 0.100 0.000 0.982 148 T CA -0.334 61.889 62.100 0.204 0.000 0.989 148 T CB 1.450 70.411 68.868 0.155 0.000 1.058 148 T HN 0.449 nan 8.240 nan 0.000 0.529 149 A N 0.720 123.445 122.820 -0.158 0.000 1.908 149 A HA 0.011 4.298 4.320 -0.054 0.000 0.218 149 A C 1.926 179.535 177.584 0.041 0.000 1.181 149 A CA 1.698 53.666 52.037 -0.115 0.000 0.627 149 A CB -1.334 17.551 19.000 -0.191 0.000 0.818 149 A HN 0.908 nan 8.150 nan 0.000 0.445 150 F N 1.574 121.498 119.950 -0.043 0.000 2.095 150 F HA -0.238 4.257 4.527 -0.055 0.000 0.298 150 F C 1.773 177.578 175.800 0.008 0.000 1.104 150 F CA 2.256 60.248 58.000 -0.014 0.000 1.232 150 F CB -0.321 38.672 39.000 -0.011 0.000 0.987 150 F HN 0.263 nan 8.300 nan 0.000 0.475 151 D N 0.801 121.176 120.400 -0.041 0.000 2.123 151 D HA -0.218 4.390 4.640 -0.054 0.000 0.196 151 D C 2.482 178.699 176.300 -0.139 0.000 0.992 151 D CA 1.904 55.827 54.000 -0.128 0.000 0.833 151 D CB -0.540 40.291 40.800 0.051 0.000 0.954 151 D HN 0.400 nan 8.370 nan 0.000 0.455 152 I N 1.222 121.764 120.570 -0.045 0.000 2.208 152 I HA -0.294 3.844 4.170 -0.054 0.000 0.245 152 I C 2.575 178.636 176.117 -0.094 0.000 1.097 152 I CA 1.389 62.673 61.300 -0.027 0.000 1.363 152 I CB -0.255 37.773 38.000 0.047 0.000 1.051 152 I HN 0.027 nan 8.210 nan 0.000 0.413 153 S N 1.023 116.636 115.700 -0.145 0.000 2.383 153 S HA -0.126 4.311 4.470 -0.054 0.000 0.227 153 S C 1.980 176.452 174.600 -0.214 0.000 1.026 153 S CA 0.909 59.016 58.200 -0.155 0.000 0.981 153 S CB -0.766 62.356 63.200 -0.130 0.000 0.818 153 S HN 0.405 nan 8.310 nan 0.000 0.472 154 I N 2.410 122.767 120.570 -0.356 0.000 2.202 154 I HA -0.148 3.990 4.170 -0.054 0.000 0.242 154 I C 2.196 178.214 176.117 -0.166 0.000 1.091 154 I CA 1.516 62.636 61.300 -0.300 0.000 1.368 154 I CB -0.531 37.221 38.000 -0.413 0.000 1.058 154 I HN 0.192 nan 8.210 nan 0.000 0.410 155 D N 0.951 121.268 120.400 -0.139 0.000 2.190 155 D HA -0.176 4.431 4.640 -0.054 0.000 0.200 155 D C 1.638 177.896 176.300 -0.070 0.000 0.992 155 D CA 1.228 55.178 54.000 -0.084 0.000 0.854 155 D CB -0.444 40.320 40.800 -0.060 0.000 0.936 155 D HN 0.320 nan 8.370 nan 0.000 0.462 156 N N -0.580 118.074 118.700 -0.077 0.000 2.353 156 N HA 0.096 4.803 4.740 -0.054 0.000 0.185 156 N C 1.215 176.689 175.510 -0.061 0.000 1.098 156 N CA 0.831 53.844 53.050 -0.062 0.000 0.872 156 N CB 0.703 39.154 38.487 -0.060 0.000 0.970 156 N HN 0.211 nan 8.380 nan 0.000 0.467 157 G N 1.109 109.867 108.800 -0.069 0.000 2.168 157 G HA2 -0.306 3.621 3.960 -0.054 0.000 0.257 157 G HA3 -0.306 3.621 3.960 -0.054 0.000 0.257 157 G C 0.036 174.905 174.900 -0.053 0.000 0.997 157 G CA 0.034 45.099 45.100 -0.058 0.000 0.708 157 G HN 0.381 nan 8.290 nan 0.000 0.520 158 N N 0.658 119.321 118.700 -0.061 0.000 2.482 158 N HA 0.265 4.973 4.740 -0.054 0.000 0.242 158 N C 1.255 176.741 175.510 -0.040 0.000 1.100 158 N CA -0.313 52.708 53.050 -0.049 0.000 0.946 158 N CB 0.560 39.015 38.487 -0.053 0.000 1.227 158 N HN 0.277 nan 8.380 nan 0.000 0.508 159 E N 1.728 121.914 120.200 -0.024 0.000 2.299 159 E HA -0.058 4.260 4.350 -0.054 0.000 0.193 159 E C 0.405 177.011 176.600 0.011 0.000 0.998 159 E CA 0.611 57.007 56.400 -0.007 0.000 0.851 159 E CB 0.315 30.014 29.700 -0.002 0.000 0.795 159 E HN 0.573 nan 8.360 nan 0.000 0.492 160 D N 0.807 121.210 120.400 0.005 0.000 2.117 160 D HA -0.079 4.528 4.640 -0.054 0.000 0.198 160 D C 2.092 178.405 176.300 0.022 0.000 0.982 160 D CA 0.392 54.401 54.000 0.014 0.000 0.828 160 D CB -0.160 40.644 40.800 0.006 0.000 0.967 160 D HN 0.119 nan 8.370 nan 0.000 0.464 161 L N 0.580 121.811 121.223 0.013 0.000 2.017 161 L HA -0.170 4.137 4.340 -0.054 0.000 0.208 161 L C 2.337 179.242 176.870 0.058 0.000 1.073 161 L CA 1.221 56.075 54.840 0.023 0.000 0.745 161 L CB -0.310 41.749 42.059 -0.000 0.000 0.894 161 L HN -0.005 nan 8.230 nan 0.000 0.432 162 A N -0.060 122.793 122.820 0.055 0.000 1.908 162 A HA -0.308 3.980 4.320 -0.054 0.000 0.218 162 A C 2.141 179.862 177.584 0.227 0.000 1.181 162 A CA 2.034 54.159 52.037 0.147 0.000 0.627 162 A CB -0.642 18.391 19.000 0.055 0.000 0.818 162 A HN 0.623 nan 8.150 nan 0.000 0.445 163 E N 0.499 120.775 120.200 0.126 0.000 2.070 163 E HA -0.231 4.087 4.350 -0.054 0.000 0.197 163 E C 1.830 178.474 176.600 0.074 0.000 1.004 163 E CA 1.938 58.393 56.400 0.092 0.000 0.805 163 E CB -0.468 29.265 29.700 0.055 0.000 0.744 163 E HN 0.796 nan 8.360 nan 0.000 0.451 164 I N -1.700 118.910 120.570 0.067 0.000 3.059 164 I HA 0.020 4.157 4.170 -0.054 0.000 0.270 164 I C 1.913 178.061 176.117 0.051 0.000 1.238 164 I CA 0.536 61.864 61.300 0.046 0.000 1.478 164 I CB 0.016 38.038 38.000 0.037 0.000 1.097 164 I HN 0.052 nan 8.210 nan 0.000 0.455 165 L N 0.824 122.107 121.223 0.101 0.000 2.558 165 L HA 0.300 4.608 4.340 -0.054 0.000 0.225 165 L C 1.084 177.982 176.870 0.047 0.000 1.128 165 L CA 0.651 55.559 54.840 0.114 0.000 0.868 165 L CB -0.489 41.695 42.059 0.208 0.000 1.006 165 L HN 0.675 nan 8.230 nan 0.000 0.454 166 Q N 0.000 119.779 119.800 -0.035 0.000 2.315 166 Q HA 0.000 4.308 4.340 -0.054 0.000 0.214 166 Q CA 0.000 nan 55.803 nan 0.000 1.022 166 Q CB 0.000 nan 28.738 nan 0.000 1.108 166 Q HN 0.000 nan 8.270 nan 0.000 0.481