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 3hjk_1_A DATA FIRST_RESID 36 DATA SEQUENCE MHTLYAPGGY DIMGYLIQIM NRPNPQVELG PVDTSCALVL CDLKQKDTPI DATA SEQUENCE VYASEAFLYM TGYSNAEVLG RNCRFLQSPD GMVKPKSTRK YVDSNTINTM DATA SEQUENCE RKAIDRNAEV QVEVVNFKKN GQRFVNFLTM IPVRDETGEY RYSMGFQCET 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 36 M HA 0.000 nan 4.480 nan 0.000 0.227 36 M C 0.000 175.989 176.300 -0.518 0.000 1.140 36 M CA 0.000 55.084 55.300 -0.360 0.000 0.988 36 M CB 0.000 32.500 32.600 -0.167 0.000 1.302 37 H N 0.967 120.019 119.070 -0.031 0.000 2.591 37 H HA 0.361 4.879 4.556 -0.063 0.000 0.241 37 H C -0.523 174.748 175.328 -0.095 0.000 1.292 37 H CA -0.539 55.487 56.048 -0.037 0.000 1.022 37 H CB 0.041 29.792 29.762 -0.019 0.000 1.875 37 H HN 0.572 nan 8.280 nan 0.000 0.570 38 T N 2.006 116.489 114.554 -0.119 0.000 2.872 38 T HA -0.029 4.281 4.350 -0.066 0.000 0.292 38 T C 0.182 174.608 174.700 -0.456 0.000 1.036 38 T CA 0.395 62.351 62.100 -0.240 0.000 1.136 38 T CB 0.148 68.847 68.868 -0.281 0.000 1.052 38 T HN 0.130 nan 8.240 nan 0.000 0.512 39 L N 3.772 124.772 121.223 -0.372 0.000 2.307 39 L HA 0.460 4.760 4.340 -0.066 0.000 0.284 39 L C -0.423 176.258 176.870 -0.316 0.000 1.023 39 L CA -0.567 54.084 54.840 -0.316 0.000 0.810 39 L CB 0.716 42.722 42.059 -0.088 0.000 1.231 39 L HN 0.537 nan 8.230 nan 0.000 0.423 40 Y N 1.110 121.494 120.300 0.139 0.000 2.323 40 Y HA 0.619 5.124 4.550 -0.075 0.000 0.331 40 Y C 0.705 176.673 175.900 0.114 0.000 1.092 40 Y CA -1.192 57.027 58.100 0.197 0.000 1.150 40 Y CB 1.032 39.601 38.460 0.182 0.000 1.200 40 Y HN 0.685 nan 8.280 nan 0.000 0.472 41 A N 6.139 129.084 122.820 0.208 0.000 2.515 41 A HA 0.210 4.491 4.320 -0.066 0.000 0.263 41 A C -2.167 175.356 177.584 -0.101 0.000 1.096 41 A CA -1.204 50.776 52.037 -0.096 0.000 0.769 41 A CB -0.867 17.777 19.000 -0.593 0.000 1.040 41 A HN 0.492 nan 8.150 nan 0.000 0.505 42 P HA 0.224 nan 4.420 nan 0.000 0.268 42 P C 0.884 178.140 177.300 -0.074 0.000 1.204 42 P CA 1.284 64.369 63.100 -0.025 0.000 0.768 42 P CB 0.858 32.555 31.700 -0.005 0.000 0.842 43 G N 1.452 110.216 108.800 -0.060 0.000 2.176 43 G HA2 0.035 3.956 3.960 -0.066 0.000 0.253 43 G HA3 0.035 3.956 3.960 -0.066 0.000 0.253 43 G C 0.536 175.367 174.900 -0.114 0.000 0.979 43 G CA 0.249 45.305 45.100 -0.073 0.000 0.641 43 G HN 1.092 nan 8.290 nan 0.000 0.530 44 G N -1.641 107.057 108.800 -0.170 0.000 2.760 44 G HA2 0.150 4.071 3.960 -0.066 0.000 0.246 44 G HA3 0.150 4.071 3.960 -0.066 0.000 0.246 44 G C -0.365 174.262 174.900 -0.456 0.000 1.359 44 G CA -0.044 44.935 45.100 -0.201 0.000 0.861 44 G HN 1.327 nan 8.290 nan 0.000 0.541 45 Y N -0.315 119.920 120.300 -0.109 0.000 2.420 45 Y HA 0.519 5.042 4.550 -0.045 0.000 0.334 45 Y C 0.676 176.361 175.900 -0.358 0.000 1.094 45 Y CA -0.389 57.582 58.100 -0.216 0.000 1.126 45 Y CB 1.789 40.095 38.460 -0.257 0.000 1.217 45 Y HN 0.506 nan 8.280 nan 0.000 0.462 46 D N 2.798 122.966 120.400 -0.386 0.000 2.801 46 D HA 0.076 4.677 4.640 -0.066 0.000 0.232 46 D C 1.039 176.873 176.300 -0.775 0.000 1.128 46 D CA 0.310 53.957 54.000 -0.588 0.000 1.003 46 D CB -0.125 40.271 40.800 -0.672 0.000 1.110 46 D HN 0.400 nan 8.370 nan 0.000 0.477 47 I N 0.963 121.250 120.570 -0.472 0.000 2.163 47 I HA -0.300 3.830 4.170 -0.066 0.000 0.243 47 I C 2.237 178.234 176.117 -0.198 0.000 1.085 47 I CA 1.104 62.193 61.300 -0.350 0.000 1.347 47 I CB -0.699 36.998 38.000 -0.505 0.000 1.044 47 I HN 0.426 nan 8.210 nan 0.000 0.408 48 M N 0.219 119.710 119.600 -0.181 0.000 2.117 48 M HA -0.126 4.315 4.480 -0.066 0.000 0.262 48 M C 2.362 178.617 176.300 -0.075 0.000 1.065 48 M CA 2.004 57.252 55.300 -0.086 0.000 1.114 48 M CB -0.963 31.594 32.600 -0.073 0.000 1.361 48 M HN 0.330 nan 8.290 nan 0.000 0.408 49 G N -0.597 108.101 108.800 -0.170 0.000 2.422 49 G HA2 -0.218 3.703 3.960 -0.066 0.000 0.218 49 G HA3 -0.218 3.703 3.960 -0.066 0.000 0.218 49 G C 1.069 175.983 174.900 0.023 0.000 1.146 49 G CA 0.721 45.749 45.100 -0.121 0.000 0.769 49 G HN 0.342 nan 8.290 nan 0.000 0.547 50 Y N 0.399 120.705 120.300 0.011 0.000 2.314 50 Y HA 0.192 4.704 4.550 -0.062 0.000 0.293 50 Y C 2.687 178.627 175.900 0.067 0.000 1.129 50 Y CA -0.227 57.896 58.100 0.038 0.000 1.201 50 Y CB -0.642 37.823 38.460 0.009 0.000 0.999 50 Y HN 0.090 nan 8.280 nan 0.000 0.541 51 L N -0.802 120.540 121.223 0.199 0.000 2.056 51 L HA -0.198 4.103 4.340 -0.066 0.000 0.207 51 L C 2.182 179.137 176.870 0.141 0.000 1.078 51 L CA 1.191 56.145 54.840 0.190 0.000 0.749 51 L CB -0.525 41.623 42.059 0.148 0.000 0.901 51 L HN 0.164 nan 8.230 nan 0.000 0.433 52 I N -0.567 120.065 120.570 0.103 0.000 2.226 52 I HA -0.324 3.807 4.170 -0.066 0.000 0.245 52 I C 2.717 178.889 176.117 0.093 0.000 1.100 52 I CA 1.262 62.608 61.300 0.077 0.000 1.374 52 I CB -0.299 37.731 38.000 0.052 0.000 1.057 52 I HN 0.382 nan 8.210 nan 0.000 0.413 53 Q N 1.337 121.215 119.800 0.129 0.000 2.096 53 Q HA -0.224 4.077 4.340 -0.066 0.000 0.204 53 Q C 2.354 178.427 176.000 0.122 0.000 0.982 53 Q CA 1.816 57.699 55.803 0.133 0.000 0.850 53 Q CB -0.028 28.824 28.738 0.191 0.000 0.901 53 Q HN 0.524 nan 8.270 nan 0.000 0.422 54 I N 0.175 120.833 120.570 0.146 0.000 2.179 54 I HA -0.312 3.819 4.170 -0.066 0.000 0.242 54 I C 2.473 178.636 176.117 0.077 0.000 1.088 54 I CA 1.193 62.571 61.300 0.131 0.000 1.357 54 I CB -0.207 37.910 38.000 0.195 0.000 1.051 54 I HN 0.343 nan 8.210 nan 0.000 0.409 55 M N -0.061 119.579 119.600 0.066 0.000 2.279 55 M HA -0.165 4.276 4.480 -0.066 0.000 0.264 55 M C 1.419 177.739 176.300 0.033 0.000 1.062 55 M CA 1.398 56.718 55.300 0.032 0.000 1.099 55 M CB -0.398 32.219 32.600 0.030 0.000 1.394 55 M HN 0.272 nan 8.290 nan 0.000 0.426 56 N N 0.992 119.719 118.700 0.046 0.000 2.336 56 N HA 0.020 4.721 4.740 -0.066 0.000 0.189 56 N C -0.025 175.510 175.510 0.042 0.000 1.113 56 N CA 0.018 53.092 53.050 0.040 0.000 0.858 56 N CB 0.136 38.649 38.487 0.042 0.000 0.970 56 N HN 0.476 nan 8.380 nan 0.000 0.471 57 R N 2.292 122.823 120.500 0.051 0.000 2.538 57 R HA 0.085 4.386 4.340 -0.066 0.000 0.282 57 R C -1.488 174.836 176.300 0.040 0.000 1.009 57 R CA -0.724 55.408 56.100 0.054 0.000 1.063 57 R CB 0.065 30.408 30.300 0.071 0.000 0.945 57 R HN -0.051 nan 8.270 nan 0.000 0.414 58 P HA -0.171 nan 4.420 nan 0.000 0.215 58 P C -0.400 176.917 177.300 0.028 0.000 1.153 58 P CA 1.261 64.379 63.100 0.029 0.000 0.853 58 P CB 0.088 31.804 31.700 0.027 0.000 0.788 59 N N 0.543 119.263 118.700 0.034 0.000 2.818 59 N HA 0.216 4.916 4.740 -0.066 0.000 0.301 59 N C -2.447 173.080 175.510 0.028 0.000 1.821 59 N CA -1.253 51.814 53.050 0.029 0.000 0.930 59 N CB 0.513 39.018 38.487 0.030 0.000 1.263 59 N HN 0.309 nan 8.380 nan 0.000 0.487 60 P HA 0.041 nan 4.420 nan 0.000 0.264 60 P C 0.348 177.656 177.300 0.013 0.000 1.193 60 P CA 0.108 63.219 63.100 0.018 0.000 0.763 60 P CB 1.373 33.079 31.700 0.010 0.000 0.810 61 Q N 1.153 120.959 119.800 0.010 0.000 2.408 61 Q HA 0.173 4.474 4.340 -0.066 0.000 0.205 61 Q C 0.294 176.298 176.000 0.006 0.000 0.919 61 Q CA 0.390 56.198 55.803 0.007 0.000 0.932 61 Q CB 0.566 29.306 28.738 0.004 0.000 1.058 61 Q HN 0.301 nan 8.270 nan 0.000 0.517 62 V N 1.402 121.316 119.914 0.000 0.000 2.733 62 V HA 0.215 4.295 4.120 -0.066 0.000 0.306 62 V C -0.953 175.134 176.094 -0.013 0.000 1.084 62 V CA -0.861 61.438 62.300 -0.001 0.000 0.905 62 V CB 2.431 34.248 31.823 -0.011 0.000 1.010 62 V HN 0.001 nan 8.190 nan 0.000 0.424 63 E N 2.966 123.164 120.200 -0.003 0.000 2.194 63 E HA 0.324 4.635 4.350 -0.066 0.000 0.284 63 E C 0.169 176.748 176.600 -0.035 0.000 1.035 63 E CA -0.262 56.129 56.400 -0.015 0.000 0.836 63 E CB 1.539 31.240 29.700 0.002 0.000 1.070 63 E HN 0.492 nan 8.360 nan 0.000 0.401 64 L N 2.570 123.742 121.223 -0.085 0.000 2.500 64 L HA 0.366 4.667 4.340 -0.066 0.000 0.219 64 L C 0.794 177.595 176.870 -0.115 0.000 1.057 64 L CA 1.488 56.234 54.840 -0.158 0.000 0.854 64 L CB -0.276 41.590 42.059 -0.321 0.000 1.078 64 L HN 0.757 nan 8.230 nan 0.000 0.480 65 G N 0.006 108.760 108.800 -0.077 0.000 2.760 65 G HA2 -0.163 3.757 3.960 -0.066 0.000 0.246 65 G HA3 -0.163 3.757 3.960 -0.066 0.000 0.246 65 G C -2.442 172.421 174.900 -0.061 0.000 1.359 65 G CA -0.408 44.664 45.100 -0.047 0.000 0.861 65 G HN 0.209 nan 8.290 nan 0.000 0.541 66 P HA 0.473 nan 4.420 nan 0.000 0.268 66 P C 0.106 177.392 177.300 -0.023 0.000 1.205 66 P CA 0.534 63.623 63.100 -0.018 0.000 0.771 66 P CB 1.224 32.925 31.700 0.002 0.000 0.858 67 V N -0.508 119.403 119.914 -0.005 0.000 3.007 67 V HA 0.823 4.904 4.120 -0.066 0.000 0.311 67 V C -0.768 175.387 176.094 0.102 0.000 1.120 67 V CA -0.918 61.404 62.300 0.038 0.000 0.980 67 V CB 2.151 33.962 31.823 -0.019 0.000 1.033 67 V HN 0.714 nan 8.190 nan 0.000 0.429 68 D N 0.043 120.526 120.400 0.139 0.000 2.921 68 D HA 0.377 4.977 4.640 -0.066 0.000 0.329 68 D C 0.710 177.100 176.300 0.150 0.000 1.293 68 D CA 0.330 54.405 54.000 0.124 0.000 0.964 68 D CB 0.894 41.744 40.800 0.084 0.000 1.435 68 D HN 0.719 nan 8.370 nan 0.000 0.548 69 T N -2.860 111.765 114.554 0.118 0.000 3.148 69 T HA 0.039 4.349 4.350 -0.066 0.000 0.253 69 T C 1.447 176.227 174.700 0.134 0.000 1.134 69 T CA 0.904 63.083 62.100 0.133 0.000 1.051 69 T CB -0.667 68.269 68.868 0.113 0.000 0.959 69 T HN 0.427 nan 8.240 nan 0.000 0.525 70 S N 0.757 116.527 115.700 0.116 0.000 2.489 70 S HA 0.032 4.462 4.470 -0.066 0.000 0.228 70 S C 1.356 176.033 174.600 0.129 0.000 0.995 70 S CA -0.060 58.203 58.200 0.106 0.000 0.934 70 S CB -1.332 61.919 63.200 0.084 0.000 0.771 70 S HN 0.867 nan 8.310 nan 0.000 0.522 71 C N 1.188 120.582 119.300 0.156 0.000 2.345 71 C HA 0.904 5.325 4.460 -0.066 0.000 0.369 71 C C 0.752 175.862 174.990 0.199 0.000 1.273 71 C CA -0.997 58.129 59.018 0.179 0.000 2.310 71 C CB 0.086 27.952 27.740 0.210 0.000 2.219 71 C HN 0.544 nan 8.230 nan 0.000 0.587 72 A N 1.856 124.803 122.820 0.212 0.000 2.396 72 A HA 0.615 4.896 4.320 -0.066 0.000 0.279 72 A C -0.314 177.400 177.584 0.218 0.000 1.165 72 A CA -0.097 52.093 52.037 0.254 0.000 0.824 72 A CB -0.674 18.481 19.000 0.259 0.000 1.100 72 A HN 1.614 nan 8.150 nan 0.000 0.516 73 L N 1.189 122.486 121.223 0.123 0.000 2.568 73 L HA 0.932 5.233 4.340 -0.066 0.000 0.257 73 L C -0.592 176.126 176.870 -0.253 0.000 1.024 73 L CA -1.011 53.760 54.840 -0.114 0.000 0.854 73 L CB 1.549 43.484 42.059 -0.207 0.000 1.460 73 L HN 0.924 nan 8.230 nan 0.000 0.409 74 V N -0.786 118.911 119.914 -0.362 0.000 3.087 74 V HA 0.836 4.917 4.120 -0.066 0.000 0.306 74 V C -1.515 174.433 176.094 -0.243 0.000 1.187 74 V CA -0.737 61.335 62.300 -0.380 0.000 0.999 74 V CB 1.853 33.300 31.823 -0.627 0.000 1.049 74 V HN 1.035 nan 8.190 nan 0.000 0.431 75 L N 2.962 124.091 121.223 -0.157 0.000 2.356 75 L HA 0.884 5.185 4.340 -0.066 0.000 0.277 75 L C -0.513 176.250 176.870 -0.179 0.000 0.996 75 L CA 0.227 54.952 54.840 -0.192 0.000 0.822 75 L CB 1.202 43.096 42.059 -0.276 0.000 1.256 75 L HN 1.033 nan 8.230 nan 0.000 0.413 76 C N 2.591 121.836 119.300 -0.092 0.000 2.435 76 C HA 0.471 4.892 4.460 -0.066 0.000 0.333 76 C C -0.345 174.717 174.990 0.120 0.000 1.202 76 C CA -0.834 58.172 59.018 -0.020 0.000 1.830 76 C CB 1.467 29.188 27.740 -0.032 0.000 2.326 76 C HN 0.708 nan 8.230 nan 0.000 0.507 77 D N 1.802 122.288 120.400 0.142 0.000 2.380 77 D HA 0.229 4.829 4.640 -0.066 0.000 0.230 77 D C 0.819 177.145 176.300 0.044 0.000 1.154 77 D CA -0.040 54.081 54.000 0.203 0.000 0.859 77 D CB 0.794 41.718 40.800 0.207 0.000 1.045 77 D HN 0.500 nan 8.370 nan 0.000 0.495 78 L N 2.954 124.165 121.223 -0.019 0.000 2.362 78 L HA -0.091 4.210 4.340 -0.066 0.000 0.219 78 L C 1.699 178.539 176.870 -0.050 0.000 1.134 78 L CA 0.780 55.594 54.840 -0.043 0.000 0.807 78 L CB -0.035 41.987 42.059 -0.061 0.000 0.927 78 L HN 0.081 nan 8.230 nan 0.000 0.447 79 K N -0.413 119.945 120.400 -0.070 0.000 2.374 79 K HA 0.164 4.444 4.320 -0.066 0.000 0.196 79 K C 0.142 176.726 176.600 -0.025 0.000 1.023 79 K CA 0.233 56.487 56.287 -0.055 0.000 1.103 79 K CB 0.268 32.718 32.500 -0.083 0.000 0.848 79 K HN 0.273 nan 8.250 nan 0.000 0.528 80 Q N 0.190 119.984 119.800 -0.011 0.000 2.301 80 Q HA 0.233 4.533 4.340 -0.066 0.000 0.267 80 Q C -0.724 175.271 176.000 -0.008 0.000 1.035 80 Q CA -1.049 54.750 55.803 -0.005 0.000 0.856 80 Q CB 1.728 30.467 28.738 0.001 0.000 1.337 80 Q HN -0.135 nan 8.270 nan 0.000 0.450 81 K N 1.492 121.887 120.400 -0.009 0.000 2.473 81 K HA -0.183 4.097 4.320 -0.066 0.000 0.277 81 K C -0.436 176.158 176.600 -0.010 0.000 1.052 81 K CA 0.811 57.093 56.287 -0.009 0.000 1.114 81 K CB -0.025 32.471 32.500 -0.007 0.000 0.869 81 K HN 0.607 nan 8.250 nan 0.000 0.481 82 D N 2.870 123.266 120.400 -0.007 0.000 2.870 82 D HA -0.211 4.390 4.640 -0.066 0.000 0.228 82 D C -0.766 175.535 176.300 0.001 0.000 1.147 82 D CA 1.693 55.690 54.000 -0.004 0.000 0.757 82 D CB -1.566 39.233 40.800 -0.003 0.000 1.091 82 D HN 0.906 nan 8.370 nan 0.000 0.429 83 T N -1.038 113.515 114.554 -0.002 0.000 3.219 83 T HA -0.198 4.112 4.350 -0.066 0.000 0.433 83 T C -2.267 172.440 174.700 0.011 0.000 0.771 83 T CA 0.464 62.565 62.100 0.002 0.000 2.178 83 T CB -0.234 68.630 68.868 -0.008 0.000 1.666 83 T HN 0.383 nan 8.240 nan 0.000 0.607 84 P HA 0.315 nan 4.420 nan 0.000 0.275 84 P C 0.520 177.840 177.300 0.034 0.000 1.228 84 P CA -0.559 62.558 63.100 0.029 0.000 0.786 84 P CB 0.638 32.347 31.700 0.016 0.000 0.927 85 I N 2.498 123.091 120.570 0.039 0.000 2.533 85 I HA -0.051 4.080 4.170 -0.066 0.000 0.284 85 I C 1.653 177.802 176.117 0.054 0.000 1.109 85 I CA 0.148 61.443 61.300 -0.008 0.000 1.412 85 I CB 0.834 38.818 38.000 -0.026 0.000 1.396 85 I HN 0.219 nan 8.210 nan 0.000 0.543 86 V N 4.152 124.045 119.914 -0.035 0.000 3.528 86 V HA 0.289 4.369 4.120 -0.066 0.000 0.294 86 V C -0.311 175.728 176.094 -0.092 0.000 1.404 86 V CA -0.179 62.139 62.300 0.029 0.000 1.065 86 V CB -0.499 31.231 31.823 -0.156 0.000 0.904 86 V HN 0.700 nan 8.190 nan 0.000 0.435 87 Y N 0.123 120.251 120.300 -0.286 0.000 2.474 87 Y HA 0.742 5.245 4.550 -0.077 0.000 0.326 87 Y C -1.080 174.684 175.900 -0.226 0.000 1.160 87 Y CA -0.438 57.524 58.100 -0.230 0.000 1.056 87 Y CB 1.278 39.569 38.460 -0.280 0.000 1.330 87 Y HN 0.229 nan 8.280 nan 0.000 0.447 88 A N 3.795 126.004 122.820 -1.018 0.000 2.398 88 A HA 0.686 4.967 4.320 -0.066 0.000 0.301 88 A C -0.744 176.329 177.584 -0.852 0.000 1.041 88 A CA -0.241 51.351 52.037 -0.743 0.000 0.711 88 A CB 1.017 19.808 19.000 -0.349 0.000 1.240 88 A HN 1.177 nan 8.150 nan 0.000 0.420 89 S N 1.322 116.786 115.700 -0.392 0.000 2.603 89 S HA 0.238 4.669 4.470 -0.066 0.000 0.268 89 S C 0.610 175.229 174.600 0.031 0.000 1.317 89 S CA 0.118 58.259 58.200 -0.099 0.000 1.012 89 S CB 0.769 64.055 63.200 0.143 0.000 0.926 89 S HN 0.702 nan 8.310 nan 0.000 0.539 90 E N 1.226 121.458 120.200 0.053 0.000 2.118 90 E HA -0.158 4.153 4.350 -0.066 0.000 0.195 90 E C 2.250 178.936 176.600 0.143 0.000 0.992 90 E CA 1.247 57.694 56.400 0.077 0.000 0.804 90 E CB -0.441 29.285 29.700 0.044 0.000 0.741 90 E HN 0.846 nan 8.360 nan 0.000 0.458 91 A N 0.685 123.602 122.820 0.163 0.000 2.019 91 A HA -0.172 4.109 4.320 -0.066 0.000 0.219 91 A C 1.876 179.578 177.584 0.197 0.000 1.164 91 A CA 0.848 53.004 52.037 0.199 0.000 0.644 91 A CB -0.558 18.548 19.000 0.176 0.000 0.805 91 A HN 0.347 nan 8.150 nan 0.000 0.449 92 F N 0.528 120.517 119.950 0.064 0.000 2.128 92 F HA -0.049 4.446 4.527 -0.053 0.000 0.295 92 F C 1.830 177.678 175.800 0.081 0.000 1.100 92 F CA 1.506 59.537 58.000 0.052 0.000 1.260 92 F CB -0.214 38.796 39.000 0.016 0.000 1.009 92 F HN 0.128 nan 8.300 nan 0.000 0.476 93 L N -0.822 120.515 121.223 0.190 0.000 2.046 93 L HA -0.253 4.048 4.340 -0.066 0.000 0.208 93 L C 2.426 179.335 176.870 0.066 0.000 1.077 93 L CA 1.869 56.780 54.840 0.119 0.000 0.747 93 L CB -1.137 41.022 42.059 0.166 0.000 0.896 93 L HN 0.299 nan 8.230 nan 0.000 0.432 94 Y N 0.388 120.655 120.300 -0.056 0.000 2.163 94 Y HA -0.321 4.189 4.550 -0.067 0.000 0.288 94 Y C 2.838 178.650 175.900 -0.147 0.000 1.136 94 Y CA 1.594 59.646 58.100 -0.079 0.000 1.147 94 Y CB 0.061 38.492 38.460 -0.048 0.000 0.987 94 Y HN 0.077 nan 8.280 nan 0.000 0.509 95 M N 0.117 119.548 119.600 -0.283 0.000 2.149 95 M HA -0.200 4.241 4.480 -0.066 0.000 0.261 95 M C 1.921 177.915 176.300 -0.509 0.000 1.064 95 M CA 2.519 57.536 55.300 -0.472 0.000 1.102 95 M CB -0.310 32.078 32.600 -0.353 0.000 1.369 95 M HN 0.424 nan 8.290 nan 0.000 0.408 96 T N -3.660 110.650 114.554 -0.406 0.000 3.035 96 T HA 0.319 4.629 4.350 -0.066 0.000 0.259 96 T C 1.548 176.158 174.700 -0.150 0.000 1.078 96 T CA 0.858 62.822 62.100 -0.226 0.000 1.132 96 T CB 0.067 68.837 68.868 -0.164 0.000 0.900 96 T HN 0.679 nan 8.240 nan 0.000 0.480 97 G N 0.263 108.967 108.800 -0.160 0.000 2.175 97 G HA2 -0.220 3.701 3.960 -0.066 0.000 0.244 97 G HA3 -0.220 3.701 3.960 -0.066 0.000 0.244 97 G C -0.089 174.697 174.900 -0.189 0.000 0.982 97 G CA 0.037 45.029 45.100 -0.181 0.000 0.641 97 G HN 0.630 nan 8.290 nan 0.000 0.527 98 Y N 1.833 122.144 120.300 0.020 0.000 2.354 98 Y HA 0.559 5.076 4.550 -0.054 0.000 0.322 98 Y C 1.293 177.228 175.900 0.057 0.000 1.253 98 Y CA 0.060 58.197 58.100 0.063 0.000 1.272 98 Y CB 1.350 39.897 38.460 0.145 0.000 1.255 98 Y HN 0.350 nan 8.280 nan 0.000 0.500 99 S N 0.191 116.019 115.700 0.214 0.000 2.707 99 S HA 0.193 4.624 4.470 -0.066 0.000 0.276 99 S C 0.804 175.473 174.600 0.116 0.000 1.179 99 S CA -0.767 57.506 58.200 0.122 0.000 0.992 99 S CB 0.928 64.171 63.200 0.072 0.000 1.030 99 S HN 0.749 nan 8.310 nan 0.000 0.554 100 N N 0.810 119.543 118.700 0.055 0.000 2.120 100 N HA -0.080 4.621 4.740 -0.066 0.000 0.188 100 N C 1.955 177.456 175.510 -0.015 0.000 1.024 100 N CA 1.517 54.572 53.050 0.008 0.000 0.852 100 N CB -0.975 37.488 38.487 -0.040 0.000 1.003 100 N HN 0.807 nan 8.380 nan 0.000 0.424 101 A N 1.023 123.837 122.820 -0.011 0.000 1.978 101 A HA -0.132 4.149 4.320 -0.066 0.000 0.220 101 A C 1.957 179.529 177.584 -0.019 0.000 1.170 101 A CA 1.338 53.365 52.037 -0.018 0.000 0.636 101 A CB -0.336 18.662 19.000 -0.003 0.000 0.810 101 A HN 0.395 nan 8.150 nan 0.000 0.448 102 E N -0.690 119.509 120.200 -0.002 0.000 2.299 102 E HA -0.026 4.284 4.350 -0.066 0.000 0.193 102 E C 1.853 178.324 176.600 -0.215 0.000 0.998 102 E CA 1.043 57.409 56.400 -0.058 0.000 0.851 102 E CB 0.076 29.825 29.700 0.082 0.000 0.795 102 E HN 0.655 nan 8.360 nan 0.000 0.492 103 V N -1.627 118.235 119.914 -0.087 0.000 3.212 103 V HA 0.107 4.188 4.120 -0.066 0.000 0.244 103 V C 0.729 176.817 176.094 -0.010 0.000 1.151 103 V CA -0.226 62.033 62.300 -0.069 0.000 1.119 103 V CB -0.128 31.863 31.823 0.279 0.000 0.838 103 V HN -0.045 nan 8.190 nan 0.000 0.470 104 L N 2.819 124.038 121.223 -0.006 0.000 2.525 104 L HA 0.546 4.847 4.340 -0.066 0.000 0.278 104 L C 1.589 178.565 176.870 0.177 0.000 1.218 104 L CA 1.934 56.801 54.840 0.045 0.000 0.878 104 L CB -0.192 41.790 42.059 -0.129 0.000 1.127 104 L HN 0.679 nan 8.230 nan 0.000 0.492 105 G N 2.205 111.177 108.800 0.288 0.000 2.179 105 G HA2 -0.286 3.634 3.960 -0.066 0.000 0.260 105 G HA3 -0.286 3.634 3.960 -0.066 0.000 0.260 105 G C 0.501 175.434 174.900 0.055 0.000 0.977 105 G CA 0.186 45.397 45.100 0.185 0.000 0.641 105 G HN 0.532 nan 8.290 nan 0.000 0.533 106 R N 0.183 120.712 120.500 0.048 0.000 2.732 106 R HA 0.552 4.853 4.340 -0.066 0.000 0.278 106 R C 0.184 176.556 176.300 0.119 0.000 0.976 106 R CA -0.787 55.336 56.100 0.038 0.000 0.963 106 R CB 0.649 30.914 30.300 -0.057 0.000 1.150 106 R HN 0.209 nan 8.270 nan 0.000 0.478 107 N N 1.104 119.878 118.700 0.123 0.000 2.520 107 N HA -0.033 4.667 4.740 -0.066 0.000 0.273 107 N C 0.253 175.885 175.510 0.203 0.000 1.155 107 N CA -0.051 53.065 53.050 0.110 0.000 0.967 107 N CB 0.855 39.383 38.487 0.067 0.000 1.092 107 N HN 0.605 nan 8.380 nan 0.000 0.457 108 C N 2.884 122.242 119.300 0.097 0.000 2.399 108 C HA -0.119 4.301 4.460 -0.066 0.000 0.296 108 C C 2.311 177.187 174.990 -0.190 0.000 1.415 108 C CA 0.547 59.547 59.018 -0.030 0.000 1.798 108 C CB -1.531 26.165 27.740 -0.074 0.000 1.802 108 C HN 0.794 nan 8.230 nan 0.000 0.549 109 R N 1.881 122.356 120.500 -0.040 0.000 2.293 109 R HA -0.155 4.145 4.340 -0.066 0.000 0.219 109 R C 1.817 178.095 176.300 -0.037 0.000 1.091 109 R CA 1.892 57.965 56.100 -0.045 0.000 1.004 109 R CB -1.038 29.273 30.300 0.017 0.000 0.865 109 R HN 0.587 nan 8.270 nan 0.000 0.469 110 F N 0.558 120.513 119.950 0.009 0.000 2.250 110 F HA -0.001 4.498 4.527 -0.047 0.000 0.301 110 F C 1.529 177.357 175.800 0.048 0.000 1.077 110 F CA 0.651 58.649 58.000 -0.002 0.000 1.348 110 F CB -0.480 38.474 39.000 -0.078 0.000 1.040 110 F HN -0.097 nan 8.300 nan 0.000 0.509 111 L N 0.301 121.145 121.223 -0.631 0.000 2.353 111 L HA -0.154 4.147 4.340 -0.066 0.000 0.220 111 L C 2.137 179.045 176.870 0.064 0.000 1.133 111 L CA 1.002 55.679 54.840 -0.272 0.000 0.798 111 L CB -0.811 41.028 42.059 -0.367 0.000 0.922 111 L HN 0.297 nan 8.230 nan 0.000 0.445 112 Q N -1.227 118.614 119.800 0.067 0.000 2.482 112 Q HA 0.029 4.330 4.340 -0.066 0.000 0.209 112 Q C 0.436 176.666 176.000 0.383 0.000 0.961 112 Q CA 0.077 56.001 55.803 0.201 0.000 0.945 112 Q CB 0.317 29.113 28.738 0.096 0.000 1.012 112 Q HN 0.206 nan 8.270 nan 0.000 0.515 113 S N -0.286 115.594 115.700 0.299 0.000 2.571 113 S HA 0.290 4.721 4.470 -0.066 0.000 0.284 113 S C -2.166 172.372 174.600 -0.103 0.000 1.128 113 S CA -1.861 56.363 58.200 0.040 0.000 0.970 113 S CB 1.287 64.528 63.200 0.069 0.000 1.039 113 S HN -0.134 nan 8.310 nan 0.000 0.485 114 P HA -0.102 nan 4.420 nan 0.000 0.221 114 P C 0.313 177.597 177.300 -0.027 0.000 1.145 114 P CA 1.288 64.173 63.100 -0.358 0.000 0.795 114 P CB -0.150 31.184 31.700 -0.610 0.000 0.775 115 D N -2.041 118.354 120.400 -0.008 0.000 2.349 115 D HA 0.160 4.760 4.640 -0.066 0.000 0.214 115 D C 1.365 177.749 176.300 0.141 0.000 1.063 115 D CA 0.191 54.230 54.000 0.065 0.000 0.847 115 D CB -1.053 39.766 40.800 0.032 0.000 0.933 115 D HN 0.155 nan 8.370 nan 0.000 0.513 116 G N 0.759 109.681 108.800 0.204 0.000 2.225 116 G HA2 -0.266 3.655 3.960 -0.066 0.000 0.267 116 G HA3 -0.266 3.655 3.960 -0.066 0.000 0.267 116 G C -0.050 174.957 174.900 0.179 0.000 1.024 116 G CA 0.493 45.761 45.100 0.279 0.000 0.784 116 G HN 0.271 nan 8.290 nan 0.000 0.507 117 M N 0.428 120.100 119.600 0.120 0.000 2.027 117 M HA 0.488 4.929 4.480 -0.066 0.000 0.329 117 M C -0.356 175.986 176.300 0.070 0.000 0.971 117 M CA -0.786 54.561 55.300 0.078 0.000 0.933 117 M CB 1.224 33.852 32.600 0.047 0.000 1.392 117 M HN -0.019 nan 8.290 nan 0.000 0.394 118 V N 4.256 124.220 119.914 0.082 0.000 2.419 118 V HA 0.368 4.448 4.120 -0.066 0.000 0.287 118 V C 0.091 176.212 176.094 0.046 0.000 1.017 118 V CA -1.073 61.264 62.300 0.062 0.000 0.844 118 V CB 1.685 33.554 31.823 0.078 0.000 1.011 118 V HN 0.548 nan 8.190 nan 0.000 0.429 119 K N 4.604 125.019 120.400 0.025 0.000 2.270 119 K HA 0.420 4.700 4.320 -0.066 0.000 0.276 119 K C -2.522 174.086 176.600 0.013 0.000 1.023 119 K CA -2.164 54.133 56.287 0.016 0.000 0.955 119 K CB 0.982 33.486 32.500 0.007 0.000 0.975 119 K HN 0.295 nan 8.250 nan 0.000 0.471 120 P HA -0.025 nan 4.420 nan 0.000 0.268 120 P C -0.024 177.277 177.300 0.002 0.000 1.208 120 P CA 0.241 63.345 63.100 0.007 0.000 0.777 120 P CB 0.441 32.144 31.700 0.005 0.000 0.875 121 K N -1.975 118.425 120.400 -0.001 0.000 3.572 121 K HA -0.164 4.116 4.320 -0.066 0.000 0.306 121 K C 0.386 176.982 176.600 -0.006 0.000 1.286 121 K CA 1.400 57.684 56.287 -0.004 0.000 1.010 121 K CB -2.761 29.737 32.500 -0.004 0.000 1.268 121 K HN 0.733 nan 8.250 nan 0.000 0.438 122 S N 0.964 116.660 115.700 -0.006 0.000 2.576 122 S HA 0.300 4.731 4.470 -0.066 0.000 0.276 122 S C 0.271 174.861 174.600 -0.017 0.000 1.339 122 S CA -0.254 57.938 58.200 -0.012 0.000 1.039 122 S CB 1.185 64.378 63.200 -0.011 0.000 0.902 122 S HN 0.153 nan 8.310 nan 0.000 0.516 123 T N 3.670 118.209 114.554 -0.026 0.000 2.737 123 T HA 0.305 4.616 4.350 -0.066 0.000 0.296 123 T C 0.172 174.843 174.700 -0.048 0.000 0.922 123 T CA -0.397 61.684 62.100 -0.032 0.000 1.079 123 T CB -0.015 68.832 68.868 -0.035 0.000 0.892 123 T HN 0.509 nan 8.240 nan 0.000 0.514 124 R N 2.968 123.445 120.500 -0.039 0.000 2.543 124 R HA 0.161 4.461 4.340 -0.066 0.000 0.277 124 R C 1.749 177.984 176.300 -0.109 0.000 1.074 124 R CA -0.326 55.742 56.100 -0.053 0.000 1.076 124 R CB 0.472 30.775 30.300 0.004 0.000 0.993 124 R HN 0.542 nan 8.270 nan 0.000 0.459 125 K N 1.961 122.209 120.400 -0.254 0.000 2.367 125 K HA 0.002 4.282 4.320 -0.066 0.000 0.194 125 K C -0.018 176.336 176.600 -0.409 0.000 1.027 125 K CA 1.018 57.069 56.287 -0.395 0.000 1.075 125 K CB 0.547 32.688 32.500 -0.599 0.000 0.845 125 K HN 0.519 nan 8.250 nan 0.000 0.529 126 Y N 0.528 120.870 120.300 0.070 0.000 2.471 126 Y HA 0.286 4.794 4.550 -0.071 0.000 0.249 126 Y C 0.382 176.348 175.900 0.110 0.000 1.116 126 Y CA -0.886 57.294 58.100 0.134 0.000 1.240 126 Y CB 1.078 39.708 38.460 0.284 0.000 1.251 126 Y HN -0.265 nan 8.280 nan 0.000 0.527 127 V N 0.897 120.915 119.914 0.172 0.000 2.604 127 V HA 0.171 4.251 4.120 -0.066 0.000 0.305 127 V C -0.274 175.846 176.094 0.043 0.000 1.043 127 V CA -1.518 60.838 62.300 0.094 0.000 0.888 127 V CB 2.015 33.884 31.823 0.075 0.000 0.995 127 V HN 0.029 nan 8.190 nan 0.000 0.429 128 D N 2.705 123.122 120.400 0.027 0.000 2.520 128 D HA -0.018 4.582 4.640 -0.066 0.000 0.243 128 D C 1.198 177.503 176.300 0.007 0.000 1.160 128 D CA 0.556 54.565 54.000 0.015 0.000 0.877 128 D CB 1.367 42.172 40.800 0.009 0.000 1.150 128 D HN 0.553 nan 8.370 nan 0.000 0.494 129 S N 3.495 119.197 115.700 0.004 0.000 2.382 129 S HA -0.209 4.222 4.470 -0.066 0.000 0.228 129 S C 1.637 176.236 174.600 -0.002 0.000 1.027 129 S CA 1.087 59.287 58.200 -0.001 0.000 0.991 129 S CB -0.144 63.053 63.200 -0.004 0.000 0.823 129 S HN 0.667 nan 8.310 nan 0.000 0.469 130 N N 1.076 119.776 118.700 -0.000 0.000 2.188 130 N HA -0.094 4.606 4.740 -0.066 0.000 0.184 130 N C 1.562 177.071 175.510 -0.001 0.000 1.018 130 N CA 1.865 54.915 53.050 -0.001 0.000 0.858 130 N CB -0.425 38.063 38.487 0.001 0.000 0.989 130 N HN 0.227 nan 8.380 nan 0.000 0.426 131 T N 0.625 115.179 114.554 0.000 0.000 2.674 131 T HA -0.068 4.243 4.350 -0.066 0.000 0.265 131 T C 1.866 176.563 174.700 -0.005 0.000 1.039 131 T CA 1.520 63.619 62.100 -0.001 0.000 1.150 131 T CB -0.330 68.537 68.868 -0.001 0.000 0.864 131 T HN 0.233 nan 8.240 nan 0.000 0.427 132 I N 1.564 122.131 120.570 -0.005 0.000 2.264 132 I HA -0.189 3.942 4.170 -0.066 0.000 0.248 132 I C 2.526 178.637 176.117 -0.009 0.000 1.111 132 I CA 1.158 62.453 61.300 -0.008 0.000 1.382 132 I CB -0.445 37.552 38.000 -0.004 0.000 1.060 132 I HN 0.220 nan 8.210 nan 0.000 0.418 133 N N 0.492 119.187 118.700 -0.007 0.000 2.188 133 N HA -0.150 4.551 4.740 -0.066 0.000 0.184 133 N C 1.723 177.227 175.510 -0.010 0.000 1.018 133 N CA 1.736 54.781 53.050 -0.008 0.000 0.858 133 N CB -0.075 38.408 38.487 -0.007 0.000 0.989 133 N HN 0.166 nan 8.380 nan 0.000 0.426 134 T N 0.511 115.060 114.554 -0.008 0.000 2.708 134 T HA -0.109 4.202 4.350 -0.066 0.000 0.266 134 T C 1.908 176.599 174.700 -0.015 0.000 1.037 134 T CA 1.400 63.495 62.100 -0.009 0.000 1.146 134 T CB -0.193 68.672 68.868 -0.004 0.000 0.865 134 T HN 0.255 nan 8.240 nan 0.000 0.435 135 M N 0.500 120.090 119.600 -0.016 0.000 2.065 135 M HA -0.125 4.315 4.480 -0.066 0.000 0.259 135 M C 2.564 178.848 176.300 -0.026 0.000 1.069 135 M CA 1.648 56.934 55.300 -0.023 0.000 1.110 135 M CB -0.446 32.139 32.600 -0.024 0.000 1.328 135 M HN 0.129 nan 8.290 nan 0.000 0.405 136 R N 1.002 121.489 120.500 -0.022 0.000 2.094 136 R HA -0.195 4.105 4.340 -0.066 0.000 0.239 136 R C 2.003 178.288 176.300 -0.024 0.000 1.137 136 R CA 1.915 58.002 56.100 -0.021 0.000 0.943 136 R CB -0.122 30.168 30.300 -0.016 0.000 0.850 136 R HN 0.330 nan 8.270 nan 0.000 0.433 137 K N -0.222 120.165 120.400 -0.022 0.000 2.057 137 K HA -0.059 4.222 4.320 -0.066 0.000 0.206 137 K C 2.186 178.767 176.600 -0.031 0.000 1.050 137 K CA 1.170 57.443 56.287 -0.023 0.000 0.935 137 K CB -0.148 32.341 32.500 -0.017 0.000 0.715 137 K HN 0.263 nan 8.250 nan 0.000 0.439 138 A N 1.806 124.605 122.820 -0.034 0.000 1.883 138 A HA -0.184 4.096 4.320 -0.066 0.000 0.217 138 A C 2.150 179.696 177.584 -0.063 0.000 1.186 138 A CA 1.444 53.453 52.037 -0.046 0.000 0.624 138 A CB -0.690 18.285 19.000 -0.042 0.000 0.822 138 A HN 0.183 nan 8.150 nan 0.000 0.444 139 I N -0.167 120.369 120.570 -0.057 0.000 2.226 139 I HA -0.245 3.885 4.170 -0.066 0.000 0.245 139 I C 1.721 177.798 176.117 -0.066 0.000 1.100 139 I CA 1.535 62.795 61.300 -0.067 0.000 1.374 139 I CB -0.462 37.507 38.000 -0.051 0.000 1.057 139 I HN 0.249 nan 8.210 nan 0.000 0.413 140 D N 0.741 121.112 120.400 -0.049 0.000 2.219 140 D HA -0.118 4.483 4.640 -0.066 0.000 0.205 140 D C 1.985 178.259 176.300 -0.045 0.000 0.970 140 D CA 1.095 55.071 54.000 -0.040 0.000 0.851 140 D CB -0.112 40.671 40.800 -0.028 0.000 0.943 140 D HN 0.339 nan 8.370 nan 0.000 0.488 141 R N 0.179 120.647 120.500 -0.054 0.000 2.359 141 R HA 0.137 4.438 4.340 -0.066 0.000 0.231 141 R C -0.044 176.200 176.300 -0.094 0.000 0.913 141 R CA -0.189 55.879 56.100 -0.053 0.000 1.075 141 R CB 0.184 30.460 30.300 -0.040 0.000 1.087 141 R HN -0.062 nan 8.270 nan 0.000 0.515 142 N N 0.455 119.065 118.700 -0.151 0.000 2.740 142 N HA -0.174 4.526 4.740 -0.066 0.000 0.248 142 N C -1.017 174.325 175.510 -0.281 0.000 1.062 142 N CA 1.208 54.073 53.050 -0.308 0.000 0.704 142 N CB -1.016 37.211 38.487 -0.433 0.000 0.968 142 N HN 0.368 nan 8.380 nan 0.000 0.547 143 A N 0.155 122.878 122.820 -0.162 0.000 2.317 143 A HA 0.482 4.762 4.320 -0.066 0.000 0.327 143 A C 0.403 177.930 177.584 -0.095 0.000 1.178 143 A CA -0.590 51.382 52.037 -0.108 0.000 0.817 143 A CB 0.977 19.940 19.000 -0.062 0.000 1.189 143 A HN 0.234 nan 8.150 nan 0.000 0.489 144 E N 0.364 120.521 120.200 -0.073 0.000 2.413 144 E HA 0.322 4.633 4.350 -0.066 0.000 0.263 144 E C -0.592 175.987 176.600 -0.035 0.000 1.015 144 E CA 0.236 56.608 56.400 -0.047 0.000 0.916 144 E CB 1.173 30.858 29.700 -0.025 0.000 0.947 144 E HN 0.402 nan 8.360 nan 0.000 0.440 145 V N 2.258 122.153 119.914 -0.031 0.000 3.147 145 V HA 0.325 4.406 4.120 -0.066 0.000 0.306 145 V C -1.705 174.369 176.094 -0.034 0.000 1.209 145 V CA -0.509 61.776 62.300 -0.026 0.000 1.023 145 V CB 2.400 34.206 31.823 -0.028 0.000 1.059 145 V HN 0.745 nan 8.190 nan 0.000 0.435 146 Q N 2.218 122.005 119.800 -0.022 0.000 2.271 146 Q HA 0.768 5.069 4.340 -0.066 0.000 0.268 146 Q C -1.649 174.365 176.000 0.023 0.000 1.021 146 Q CA -0.459 55.315 55.803 -0.048 0.000 0.802 146 Q CB 2.257 30.985 28.738 -0.017 0.000 1.282 146 Q HN 1.046 nan 8.270 nan 0.000 0.431 147 V N -0.494 119.430 119.914 0.016 0.000 3.206 147 V HA 0.664 4.744 4.120 -0.066 0.000 0.305 147 V C -1.353 174.828 176.094 0.145 0.000 1.257 147 V CA -0.929 61.419 62.300 0.080 0.000 1.057 147 V CB 2.376 34.215 31.823 0.028 0.000 1.075 147 V HN 0.793 nan 8.190 nan 0.000 0.443 148 E N 0.546 120.824 120.200 0.131 0.000 2.145 148 E HA 0.678 4.988 4.350 -0.066 0.000 0.270 148 E C -1.502 175.111 176.600 0.021 0.000 0.906 148 E CA -0.570 55.903 56.400 0.122 0.000 0.761 148 E CB 2.400 32.158 29.700 0.097 0.000 1.116 148 E HN 0.688 nan 8.360 nan 0.000 0.408 149 V N 3.972 123.867 119.914 -0.032 0.000 2.709 149 V HA 0.284 4.364 4.120 -0.066 0.000 0.308 149 V C -0.621 175.344 176.094 -0.216 0.000 1.062 149 V CA -0.744 61.501 62.300 -0.092 0.000 0.901 149 V CB 2.025 33.801 31.823 -0.078 0.000 1.003 149 V HN 0.428 nan 8.190 nan 0.000 0.425 150 V N 7.375 127.157 119.914 -0.220 0.000 2.585 150 V HA 0.301 4.381 4.120 -0.066 0.000 0.296 150 V C 0.458 176.227 176.094 -0.542 0.000 1.035 150 V CA 0.371 62.432 62.300 -0.398 0.000 1.084 150 V CB 0.351 32.012 31.823 -0.269 0.000 0.953 150 V HN 0.991 nan 8.190 nan 0.000 0.483 151 N N 2.696 120.803 118.700 -0.989 0.000 2.571 151 N HA 0.709 5.410 4.740 -0.066 0.000 0.273 151 N C -1.693 173.154 175.510 -1.104 0.000 1.340 151 N CA -0.690 51.815 53.050 -0.908 0.000 0.789 151 N CB 2.362 40.242 38.487 -1.012 0.000 1.514 151 N HN 0.443 nan 8.380 nan 0.000 0.499 152 F N 0.813 120.719 119.950 -0.074 0.000 2.556 152 F HA 0.434 4.919 4.527 -0.071 0.000 0.314 152 F C 0.201 176.215 175.800 0.356 0.000 1.106 152 F CA -0.853 57.244 58.000 0.162 0.000 0.911 152 F CB 1.645 40.697 39.000 0.087 0.000 1.190 152 F HN 0.067 nan 8.300 nan 0.000 0.448 153 K N 1.331 122.007 120.400 0.460 0.000 2.120 153 K HA 0.194 4.475 4.320 -0.066 0.000 0.245 153 K C 1.085 177.725 176.600 0.067 0.000 1.024 153 K CA -0.766 55.650 56.287 0.214 0.000 0.906 153 K CB 0.943 33.432 32.500 -0.017 0.000 1.051 153 K HN 0.620 nan 8.250 nan 0.000 0.491 154 K N 1.579 121.752 120.400 -0.378 0.000 2.160 154 K HA -0.227 4.053 4.320 -0.066 0.000 0.206 154 K C 1.224 177.696 176.600 -0.213 0.000 1.047 154 K CA 2.149 58.031 56.287 -0.676 0.000 0.930 154 K CB -0.156 31.723 32.500 -1.034 0.000 0.720 154 K HN 0.687 nan 8.250 nan 0.000 0.450 155 N N -1.551 117.071 118.700 -0.131 0.000 2.449 155 N HA 0.016 4.717 4.740 -0.066 0.000 0.191 155 N C 0.800 176.313 175.510 0.006 0.000 1.161 155 N CA 0.435 53.451 53.050 -0.057 0.000 0.863 155 N CB 0.527 38.978 38.487 -0.059 0.000 0.980 155 N HN 0.289 nan 8.380 nan 0.000 0.458 156 G N 0.687 109.526 108.800 0.064 0.000 2.175 156 G HA2 -0.345 3.576 3.960 -0.066 0.000 0.244 156 G HA3 -0.345 3.576 3.960 -0.066 0.000 0.244 156 G C -0.180 174.849 174.900 0.215 0.000 0.982 156 G CA 0.002 45.176 45.100 0.122 0.000 0.641 156 G HN 0.580 nan 8.290 nan 0.000 0.527 157 Q N 0.927 120.824 119.800 0.161 0.000 2.262 157 Q HA 0.297 4.598 4.340 -0.066 0.000 0.272 157 Q C 0.868 177.006 176.000 0.231 0.000 1.076 157 Q CA -0.389 55.502 55.803 0.147 0.000 0.905 157 Q CB 0.323 29.088 28.738 0.046 0.000 1.182 157 Q HN 0.550 nan 8.270 nan 0.000 0.390 158 R N 4.097 124.688 120.500 0.152 0.000 2.543 158 R HA 0.306 4.607 4.340 -0.066 0.000 0.277 158 R C -1.038 175.259 176.300 -0.004 0.000 1.074 158 R CA 0.071 56.082 56.100 -0.148 0.000 1.076 158 R CB 0.357 30.562 30.300 -0.158 0.000 0.993 158 R HN 0.547 nan 8.270 nan 0.000 0.459 159 F N 0.108 119.846 119.950 -0.353 0.000 2.713 159 F HA 0.416 4.899 4.527 -0.073 0.000 0.311 159 F C -1.840 173.834 175.800 -0.210 0.000 1.141 159 F CA -1.301 56.570 58.000 -0.216 0.000 0.939 159 F CB 0.842 39.747 39.000 -0.158 0.000 1.325 159 F HN 0.070 nan 8.300 nan 0.000 0.453 160 V N 2.806 122.689 119.914 -0.052 0.000 2.383 160 V HA 0.315 4.396 4.120 -0.066 0.000 0.275 160 V C -0.480 175.625 176.094 0.020 0.000 1.036 160 V CA -0.506 61.721 62.300 -0.122 0.000 0.889 160 V CB 0.938 32.743 31.823 -0.030 0.000 0.985 160 V HN 0.739 nan 8.190 nan 0.000 0.459 161 N N 4.480 123.104 118.700 -0.126 0.000 2.426 161 N HA 0.197 4.897 4.740 -0.066 0.000 0.257 161 N C -0.861 174.748 175.510 0.166 0.000 1.002 161 N CA -0.508 52.594 53.050 0.087 0.000 0.942 161 N CB 0.872 39.327 38.487 -0.055 0.000 1.112 161 N HN 0.629 nan 8.380 nan 0.000 0.499 162 F N 5.392 125.383 119.950 0.068 0.000 2.439 162 F HA 0.301 4.802 4.527 -0.043 0.000 0.356 162 F C -0.636 175.211 175.800 0.079 0.000 1.161 162 F CA -1.074 56.957 58.000 0.051 0.000 1.151 162 F CB 0.376 39.407 39.000 0.051 0.000 1.222 162 F HN 0.364 nan 8.300 nan 0.000 0.558 163 L N 6.594 127.728 121.223 -0.147 0.000 2.307 163 L HA 0.530 4.830 4.340 -0.066 0.000 0.284 163 L C -0.794 175.916 176.870 -0.267 0.000 1.023 163 L CA 0.121 54.857 54.840 -0.173 0.000 0.810 163 L CB 1.788 43.820 42.059 -0.045 0.000 1.231 163 L HN 0.473 nan 8.230 nan 0.000 0.423 164 T N 6.272 120.722 114.554 -0.174 0.000 2.812 164 T HA 0.587 4.898 4.350 -0.066 0.000 0.282 164 T C -0.376 174.373 174.700 0.081 0.000 0.990 164 T CA -0.332 61.712 62.100 -0.092 0.000 0.960 164 T CB 1.125 69.919 68.868 -0.123 0.000 0.948 164 T HN 0.547 nan 8.240 nan 0.000 0.438 165 M N 4.276 123.895 119.600 0.030 0.000 2.243 165 M HA 0.558 4.999 4.480 -0.066 0.000 0.324 165 M C -1.100 175.221 176.300 0.035 0.000 1.031 165 M CA -0.826 54.490 55.300 0.027 0.000 0.949 165 M CB 1.700 34.282 32.600 -0.030 0.000 1.615 165 M HN 0.297 nan 8.290 nan 0.000 0.430 166 I N 5.169 125.780 120.570 0.069 0.000 2.466 166 I HA 0.452 4.583 4.170 -0.066 0.000 0.289 166 I C -2.289 173.819 176.117 -0.014 0.000 1.026 166 I CA -2.178 59.153 61.300 0.052 0.000 1.078 166 I CB 1.926 40.029 38.000 0.171 0.000 1.249 166 I HN 0.390 nan 8.210 nan 0.000 0.429 167 P HA 0.225 nan 4.420 nan 0.000 0.271 167 P C -0.722 176.596 177.300 0.031 0.000 1.218 167 P CA -0.095 62.882 63.100 -0.205 0.000 0.780 167 P CB 1.718 32.989 31.700 -0.714 0.000 0.901 168 V N 4.291 124.269 119.914 0.107 0.000 2.656 168 V HA 0.398 4.479 4.120 -0.066 0.000 0.307 168 V C 0.596 176.756 176.094 0.109 0.000 1.051 168 V CA -0.856 61.488 62.300 0.074 0.000 0.893 168 V CB 1.984 33.667 31.823 -0.233 0.000 0.999 168 V HN 0.473 nan 8.190 nan 0.000 0.426 169 R N 2.445 122.966 120.500 0.035 0.000 2.297 169 R HA 0.468 4.769 4.340 -0.066 0.000 0.308 169 R C -0.592 175.715 176.300 0.012 0.000 1.029 169 R CA -0.696 55.375 56.100 -0.048 0.000 0.929 169 R CB 1.114 31.326 30.300 -0.147 0.000 1.046 169 R HN 0.897 nan 8.270 nan 0.000 0.461 170 D N 1.233 121.658 120.400 0.042 0.000 2.496 170 D HA -0.003 4.597 4.640 -0.066 0.000 0.283 170 D C 0.639 177.031 176.300 0.152 0.000 1.214 170 D CA -0.467 53.659 54.000 0.211 0.000 1.089 170 D CB 0.366 41.298 40.800 0.220 0.000 1.141 170 D HN 0.267 nan 8.370 nan 0.000 0.580 171 E N -0.942 119.354 120.200 0.160 0.000 2.267 171 E HA -0.130 4.180 4.350 -0.066 0.000 0.197 171 E C 1.887 178.513 176.600 0.042 0.000 0.998 171 E CA 1.650 58.106 56.400 0.092 0.000 0.830 171 E CB -0.637 29.111 29.700 0.080 0.000 0.751 171 E HN 0.737 nan 8.360 nan 0.000 0.491 172 T N -3.278 111.291 114.554 0.024 0.000 3.055 172 T HA 0.145 4.456 4.350 -0.066 0.000 0.265 172 T C 1.599 176.283 174.700 -0.027 0.000 1.111 172 T CA 1.031 63.128 62.100 -0.005 0.000 1.118 172 T CB 0.222 69.080 68.868 -0.017 0.000 0.909 172 T HN 0.246 nan 8.240 nan 0.000 0.501 173 G N 0.629 109.407 108.800 -0.036 0.000 2.194 173 G HA2 -0.199 3.722 3.960 -0.066 0.000 0.236 173 G HA3 -0.199 3.722 3.960 -0.066 0.000 0.236 173 G C -0.180 174.626 174.900 -0.157 0.000 0.987 173 G CA 0.054 45.107 45.100 -0.078 0.000 0.635 173 G HN 0.648 nan 8.290 nan 0.000 0.520 174 E N -0.582 119.534 120.200 -0.139 0.000 2.227 174 E HA 0.552 4.862 4.350 -0.066 0.000 0.268 174 E C -0.583 175.911 176.600 -0.176 0.000 0.990 174 E CA -1.112 55.176 56.400 -0.186 0.000 0.856 174 E CB 0.853 30.495 29.700 -0.097 0.000 1.159 174 E HN 0.171 nan 8.360 nan 0.000 0.401 175 Y N 1.430 121.690 120.300 -0.067 0.000 2.650 175 Y HA 0.002 4.519 4.550 -0.054 0.000 0.331 175 Y C 1.282 177.091 175.900 -0.151 0.000 1.165 175 Y CA 0.455 58.500 58.100 -0.092 0.000 1.473 175 Y CB 0.305 38.724 38.460 -0.067 0.000 1.224 175 Y HN 0.476 nan 8.280 nan 0.000 0.533 176 R N 1.607 122.063 120.500 -0.072 0.000 2.350 176 R HA 0.249 4.549 4.340 -0.066 0.000 0.199 176 R C -1.154 174.851 176.300 -0.492 0.000 0.876 176 R CA 0.430 56.310 56.100 -0.365 0.000 1.062 176 R CB 0.229 30.166 30.300 -0.605 0.000 1.263 176 R HN 0.581 nan 8.270 nan 0.000 0.641 177 Y N -1.257 119.008 120.300 -0.059 0.000 2.659 177 Y HA 0.649 5.151 4.550 -0.081 0.000 0.333 177 Y C -0.423 175.402 175.900 -0.125 0.000 1.064 177 Y CA -1.173 56.861 58.100 -0.111 0.000 1.141 177 Y CB 2.177 40.522 38.460 -0.192 0.000 1.316 177 Y HN -0.118 nan 8.280 nan 0.000 0.509 178 S N 1.504 117.240 115.700 0.061 0.000 2.557 178 S HA 0.573 5.003 4.470 -0.066 0.000 0.291 178 S C -1.361 173.191 174.600 -0.080 0.000 1.116 178 S CA -0.699 57.480 58.200 -0.034 0.000 0.992 178 S CB 0.777 63.944 63.200 -0.056 0.000 1.028 178 S HN 0.664 nan 8.310 nan 0.000 0.484 179 M N 4.617 124.151 119.600 -0.109 0.000 2.205 179 M HA 0.632 5.073 4.480 -0.066 0.000 0.344 179 M C -0.044 176.066 176.300 -0.316 0.000 1.085 179 M CA -0.355 54.799 55.300 -0.244 0.000 1.001 179 M CB 1.103 33.545 32.600 -0.263 0.000 1.626 179 M HN 0.777 nan 8.290 nan 0.000 0.442 180 G N 4.228 112.790 108.800 -0.397 0.000 2.415 180 G HA2 0.670 4.591 3.960 -0.066 0.000 0.327 180 G HA3 0.670 4.591 3.960 -0.066 0.000 0.327 180 G C -1.670 172.968 174.900 -0.437 0.000 1.182 180 G CA -0.435 44.495 45.100 -0.284 0.000 0.924 180 G HN 0.656 nan 8.290 nan 0.000 0.470 181 F N 0.646 120.574 119.950 -0.038 0.000 2.426 181 F HA 0.450 4.946 4.527 -0.052 0.000 0.348 181 F C 0.272 176.069 175.800 -0.005 0.000 1.124 181 F CA -0.788 57.207 58.000 -0.008 0.000 1.008 181 F CB 2.464 41.442 39.000 -0.037 0.000 1.139 181 F HN 0.205 nan 8.300 nan 0.000 0.452 182 Q N 2.358 122.293 119.800 0.225 0.000 2.274 182 Q HA 0.591 4.892 4.340 -0.066 0.000 0.260 182 Q C -1.004 175.123 176.000 0.212 0.000 0.974 182 Q CA -0.498 55.434 55.803 0.216 0.000 0.876 182 Q CB 2.224 31.147 28.738 0.308 0.000 1.297 182 Q HN 0.722 nan 8.270 nan 0.000 0.446 183 C N 2.355 121.787 119.300 0.221 0.000 2.446 183 C HA 0.397 4.817 4.460 -0.066 0.000 0.329 183 C C -0.600 174.536 174.990 0.243 0.000 1.166 183 C CA -0.553 58.604 59.018 0.231 0.000 1.341 183 C CB 0.708 28.643 27.740 0.325 0.000 1.970 183 C HN 0.959 nan 8.230 nan 0.000 0.452 184 E N 4.262 124.547 120.200 0.141 0.000 2.166 184 E HA 0.284 4.594 4.350 -0.066 0.000 0.279 184 E C 0.365 177.035 176.600 0.116 0.000 1.095 184 E CA 0.235 56.713 56.400 0.130 0.000 0.888 184 E CB 0.854 30.481 29.700 -0.121 0.000 1.041 184 E HN 0.804 nan 8.360 nan 0.000 0.414 185 T N 0.000 114.647 114.554 0.155 0.000 3.816 185 T HA 0.000 4.311 4.350 -0.066 0.000 0.228 185 T CA 0.000 62.143 62.100 0.071 0.000 1.349 185 T CB 0.000 68.894 68.868 0.044 0.000 0.612 185 T HN 0.000 nan 8.240 nan 0.000 0.658