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 2a0s_1_B DATA FIRST_RESID 18 DATA SEQUENCE DQIAELLVES PLFSFNCAHF IAFKGFRETL HGHNYNVSLR LRGNIQGDGY DATA SEQUENCE VIDFSILKEK VRKVCKQLDH HFILPMYSDV LNIQEVNDNF KITCEDNSEY DATA SEQUENCE SFPKRDCVQI PIKHSSTEEI GLYILNQLIE EIDLPFLKTR SVNYMEVTVS DATA SEQUENCE ESPSQKATVH RNI 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.291 176.300 -0.015 0.000 2.045 18 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 18 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 19 Q N 0.779 120.570 119.800 -0.014 0.000 2.303 19 Q HA 0.491 4.828 4.340 -0.004 0.000 0.257 19 Q C 0.014 176.006 176.000 -0.014 0.000 0.941 19 Q CA -0.352 55.444 55.803 -0.012 0.000 0.931 19 Q CB 1.775 30.509 28.738 -0.008 0.000 1.215 19 Q HN 0.650 nan 8.270 nan 0.000 0.437 20 I N 1.730 122.290 120.570 -0.016 0.000 2.441 20 I HA 0.368 4.535 4.170 -0.004 0.000 0.287 20 I C 0.110 176.218 176.117 -0.014 0.000 1.049 20 I CA -0.257 61.032 61.300 -0.019 0.000 1.381 20 I CB 1.033 39.016 38.000 -0.028 0.000 1.409 20 I HN 0.507 nan 8.210 nan 0.000 0.523 21 A N 5.768 128.582 122.820 -0.011 0.000 2.414 21 A HA 0.560 4.877 4.320 -0.004 0.000 0.306 21 A C -0.815 176.772 177.584 0.005 0.000 1.054 21 A CA -0.595 51.442 52.037 -0.000 0.000 0.724 21 A CB 1.514 20.517 19.000 0.006 0.000 1.267 21 A HN 0.727 nan 8.150 nan 0.000 0.418 22 E N 1.627 121.838 120.200 0.019 0.000 2.151 22 E HA 0.529 4.877 4.350 -0.004 0.000 0.275 22 E C -1.613 175.032 176.600 0.076 0.000 0.936 22 E CA -0.566 55.858 56.400 0.039 0.000 0.777 22 E CB 0.843 30.558 29.700 0.025 0.000 1.108 22 E HN 0.477 nan 8.360 nan 0.000 0.401 23 L N 4.727 126.006 121.223 0.093 0.000 2.317 23 L HA 0.430 4.768 4.340 -0.004 0.000 0.281 23 L C -0.901 176.097 176.870 0.213 0.000 1.024 23 L CA -0.657 54.287 54.840 0.174 0.000 0.810 23 L CB 1.448 43.547 42.059 0.067 0.000 1.240 23 L HN 0.530 nan 8.230 nan 0.000 0.427 24 L N 5.150 126.530 121.223 0.261 0.000 2.381 24 L HA 0.758 5.096 4.340 -0.004 0.000 0.274 24 L C -0.971 175.979 176.870 0.133 0.000 0.988 24 L CA -0.592 54.347 54.840 0.165 0.000 0.824 24 L CB 1.981 44.100 42.059 0.101 0.000 1.263 24 L HN 0.320 nan 8.230 nan 0.000 0.410 25 V N 2.617 122.606 119.914 0.125 0.000 2.350 25 V HA 0.784 4.901 4.120 -0.004 0.000 0.285 25 V C -0.723 175.506 176.094 0.224 0.000 1.014 25 V CA -0.455 61.921 62.300 0.125 0.000 0.831 25 V CB 0.967 32.873 31.823 0.139 0.000 1.000 25 V HN 0.876 nan 8.190 nan 0.000 0.433 26 E N 2.784 123.133 120.200 0.248 0.000 2.275 26 E HA 0.796 5.144 4.350 -0.004 0.000 0.270 26 E C -1.047 175.635 176.600 0.136 0.000 0.882 26 E CA -0.709 55.851 56.400 0.266 0.000 0.758 26 E CB 2.306 32.081 29.700 0.124 0.000 1.195 26 E HN 0.604 nan 8.360 nan 0.000 0.419 27 S N 2.546 118.281 115.700 0.058 0.000 2.537 27 S HA 0.378 4.846 4.470 -0.004 0.000 0.271 27 S C -2.405 172.070 174.600 -0.208 0.000 1.148 27 S CA -1.262 56.768 58.200 -0.284 0.000 0.868 27 S CB 1.552 64.255 63.200 -0.827 0.000 1.115 27 S HN 0.397 nan 8.310 nan 0.000 0.461 28 P HA 0.030 nan 4.420 nan 0.000 0.228 28 P C 1.339 178.570 177.300 -0.115 0.000 1.151 28 P CA 0.439 63.482 63.100 -0.094 0.000 0.770 28 P CB 0.134 31.789 31.700 -0.076 0.000 0.786 29 L N -1.931 119.135 121.223 -0.262 0.000 2.156 29 L HA -0.011 4.326 4.340 -0.004 0.000 0.208 29 L C 0.533 177.341 176.870 -0.103 0.000 1.095 29 L CA 0.754 55.448 54.840 -0.244 0.000 0.770 29 L CB -0.304 41.516 42.059 -0.398 0.000 0.914 29 L HN -0.115 nan 8.230 nan 0.000 0.439 30 F N 0.362 120.346 119.950 0.056 0.000 2.662 30 F HA 0.178 4.705 4.527 0.000 0.000 0.365 30 F C 0.464 176.336 175.800 0.120 0.000 1.222 30 F CA -0.179 57.874 58.000 0.089 0.000 1.315 30 F CB -0.828 38.218 39.000 0.076 0.000 1.711 30 F HN -0.147 nan 8.300 nan 0.000 0.651 31 S N 1.398 117.265 115.700 0.279 0.000 2.570 31 S HA 0.795 5.263 4.470 -0.004 0.000 0.286 31 S C -0.915 173.881 174.600 0.328 0.000 1.099 31 S CA -0.681 57.639 58.200 0.199 0.000 0.913 31 S CB 1.866 65.119 63.200 0.089 0.000 1.085 31 S HN 0.266 nan 8.310 nan 0.000 0.480 32 F N 0.098 120.158 119.950 0.183 0.000 2.579 32 F HA 0.606 5.132 4.527 -0.001 0.000 0.325 32 F C -0.730 175.211 175.800 0.235 0.000 1.162 32 F CA -1.100 57.009 58.000 0.181 0.000 0.946 32 F CB 0.710 39.783 39.000 0.121 0.000 1.211 32 F HN 0.223 nan 8.300 nan 0.000 0.447 33 N N 4.086 122.946 118.700 0.266 0.000 2.415 33 N HA 0.404 5.141 4.740 -0.004 0.000 0.246 33 N C -0.991 174.613 175.510 0.158 0.000 1.078 33 N CA -0.082 53.061 53.050 0.156 0.000 0.942 33 N CB 1.251 39.791 38.487 0.088 0.000 1.140 33 N HN 0.660 nan 8.380 nan 0.000 0.501 34 C N 0.662 120.098 119.300 0.228 0.000 2.889 34 C HA 0.840 5.298 4.460 -0.004 0.000 0.307 34 C C 0.402 175.498 174.990 0.177 0.000 1.251 34 C CA -0.887 58.261 59.018 0.218 0.000 1.593 34 C CB 1.471 29.395 27.740 0.306 0.000 2.104 34 C HN 0.721 nan 8.230 nan 0.000 0.476 35 A N 0.861 123.755 122.820 0.124 0.000 2.295 35 A HA 0.904 5.222 4.320 -0.004 0.000 0.318 35 A C -0.581 177.072 177.584 0.115 0.000 1.134 35 A CA -0.055 52.072 52.037 0.150 0.000 0.827 35 A CB 0.420 19.529 19.000 0.182 0.000 1.136 35 A HN 1.300 nan 8.150 nan 0.000 0.493 36 H N -1.419 117.609 119.070 -0.071 0.000 2.917 36 H HA 0.675 5.228 4.556 -0.004 0.000 0.299 36 H C -1.309 174.020 175.328 0.002 0.000 1.418 36 H CA -0.910 54.997 56.048 -0.235 0.000 1.138 36 H CB 0.851 30.469 29.762 -0.240 0.000 1.830 36 H HN 1.216 nan 8.280 nan 0.000 0.514 37 F N 0.476 120.169 119.950 -0.428 0.000 2.628 37 F HA 0.598 5.123 4.527 -0.005 0.000 0.309 37 F C -1.858 173.869 175.800 -0.122 0.000 1.108 37 F CA -1.475 56.276 58.000 -0.414 0.000 0.971 37 F CB 1.114 40.043 39.000 -0.120 0.000 1.279 37 F HN 0.455 nan 8.300 nan 0.000 0.441 38 I N 3.118 123.786 120.570 0.163 0.000 2.496 38 I HA 0.547 4.714 4.170 -0.004 0.000 0.285 38 I C 0.186 176.510 176.117 0.345 0.000 1.080 38 I CA -0.355 61.138 61.300 0.321 0.000 1.404 38 I CB 0.723 39.029 38.000 0.511 0.000 1.403 38 I HN 0.906 nan 8.210 nan 0.000 0.539 39 A N 7.794 130.806 122.820 0.320 0.000 2.402 39 A HA 0.792 5.109 4.320 -0.004 0.000 0.291 39 A C -0.884 176.955 177.584 0.426 0.000 1.051 39 A CA -0.448 51.745 52.037 0.260 0.000 0.716 39 A CB 1.162 20.314 19.000 0.254 0.000 1.223 39 A HN 0.584 nan 8.150 nan 0.000 0.425 40 F N 0.005 120.175 119.950 0.367 0.000 2.894 40 F HA 0.661 5.185 4.527 -0.004 0.000 0.332 40 F C -0.128 175.821 175.800 0.247 0.000 1.192 40 F CA -1.454 56.741 58.000 0.326 0.000 0.980 40 F CB 0.827 39.975 39.000 0.247 0.000 1.448 40 F HN 0.328 nan 8.300 nan 0.000 0.514 41 K N 0.963 121.678 120.400 0.525 0.000 2.402 41 K HA 0.357 4.674 4.320 -0.004 0.000 0.279 41 K C 0.730 177.497 176.600 0.279 0.000 1.082 41 K CA 1.134 57.613 56.287 0.320 0.000 1.080 41 K CB -0.231 32.433 32.500 0.272 0.000 0.899 41 K HN 1.080 nan 8.250 nan 0.000 0.469 42 G N 3.038 111.923 108.800 0.142 0.000 2.176 42 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.253 42 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.253 42 G C -0.357 174.591 174.900 0.080 0.000 0.979 42 G CA -0.037 45.131 45.100 0.113 0.000 0.641 42 G HN 0.576 nan 8.290 nan 0.000 0.530 43 F N 0.532 120.306 119.950 -0.294 0.000 2.574 43 F HA 0.785 5.309 4.527 -0.005 0.000 0.313 43 F C -0.484 175.088 175.800 -0.381 0.000 1.130 43 F CA -1.230 56.498 58.000 -0.453 0.000 0.936 43 F CB 1.637 40.109 39.000 -0.879 0.000 1.219 43 F HN 0.160 nan 8.300 nan 0.000 0.445 44 R N 5.420 125.310 120.500 -1.015 0.000 2.548 44 R HA 0.347 4.684 4.340 -0.004 0.000 0.280 44 R C -1.494 174.299 176.300 -0.846 0.000 1.061 44 R CA -0.514 55.183 56.100 -0.673 0.000 0.915 44 R CB 2.106 32.258 30.300 -0.247 0.000 1.210 44 R HN 0.905 nan 8.270 nan 0.000 0.442 45 E N 2.055 121.966 120.200 -0.481 0.000 2.232 45 E HA 0.358 4.705 4.350 -0.004 0.000 0.264 45 E C -0.634 175.913 176.600 -0.088 0.000 0.973 45 E CA -0.868 55.392 56.400 -0.233 0.000 0.849 45 E CB 1.454 31.178 29.700 0.039 0.000 1.198 45 E HN 0.570 nan 8.360 nan 0.000 0.407 46 T N -0.387 114.150 114.554 -0.028 0.000 2.860 46 T HA 0.198 4.546 4.350 -0.004 0.000 0.299 46 T C 0.404 175.195 174.700 0.151 0.000 1.045 46 T CA -0.951 61.151 62.100 0.003 0.000 1.071 46 T CB 0.597 69.474 68.868 0.015 0.000 0.985 46 T HN 0.433 nan 8.240 nan 0.000 0.537 47 L N 4.308 125.599 121.223 0.114 0.000 2.513 47 L HA 0.262 4.599 4.340 -0.004 0.000 0.272 47 L C 0.471 177.497 176.870 0.260 0.000 1.187 47 L CA 0.794 55.764 54.840 0.217 0.000 0.895 47 L CB -0.571 41.646 42.059 0.264 0.000 1.147 47 L HN 0.997 nan 8.230 nan 0.000 0.483 48 H N 2.692 121.832 119.070 0.118 0.000 3.318 48 H HA 0.878 5.431 4.556 -0.005 0.000 0.291 48 H C -0.712 174.656 175.328 0.068 0.000 1.628 48 H CA -0.626 55.449 56.048 0.044 0.000 1.202 48 H CB 1.189 30.937 29.762 -0.023 0.000 1.802 48 H HN 0.649 nan 8.280 nan 0.000 0.671 49 G N -0.899 107.871 108.800 -0.050 0.000 2.649 49 G HA2 0.504 4.462 3.960 -0.004 0.000 0.290 49 G HA3 0.504 4.462 3.960 -0.004 0.000 0.290 49 G C -1.952 172.717 174.900 -0.386 0.000 1.426 49 G CA -0.622 44.418 45.100 -0.100 0.000 0.794 49 G HN 0.745 nan 8.290 nan 0.000 0.483 50 H N -0.167 118.885 119.070 -0.030 0.000 3.012 50 H HA 0.318 4.871 4.556 -0.005 0.000 0.367 50 H C -0.791 174.388 175.328 -0.248 0.000 1.211 50 H CA -0.792 55.100 56.048 -0.259 0.000 1.139 50 H CB 2.222 31.524 29.762 -0.766 0.000 1.838 50 H HN 0.360 nan 8.280 nan 0.000 0.550 51 N N 2.287 120.923 118.700 -0.106 0.000 2.555 51 N HA 0.090 4.828 4.740 -0.004 0.000 0.244 51 N C -0.602 174.766 175.510 -0.236 0.000 1.114 51 N CA 0.000 52.986 53.050 -0.108 0.000 0.963 51 N CB 0.003 38.457 38.487 -0.055 0.000 1.276 51 N HN 0.318 nan 8.380 nan 0.000 0.510 52 Y N 1.043 121.118 120.300 -0.374 0.000 2.336 52 Y HA 0.114 4.662 4.550 -0.002 0.000 0.331 52 Y C 0.964 176.569 175.900 -0.492 0.000 1.211 52 Y CA 0.049 57.773 58.100 -0.626 0.000 1.346 52 Y CB 0.792 38.371 38.460 -1.468 0.000 1.271 52 Y HN 0.364 nan 8.280 nan 0.000 0.538 53 N N 0.510 119.139 118.700 -0.118 0.000 2.260 53 N HA 0.627 5.365 4.740 -0.004 0.000 0.293 53 N C -2.083 173.493 175.510 0.109 0.000 1.058 53 N CA -0.535 52.524 53.050 0.016 0.000 0.824 53 N CB 1.510 40.009 38.487 0.021 0.000 1.551 53 N HN 0.260 nan 8.380 nan 0.000 0.475 54 V N 1.971 122.008 119.914 0.205 0.000 2.448 54 V HA 0.582 4.700 4.120 -0.004 0.000 0.295 54 V C -0.395 175.801 176.094 0.169 0.000 1.025 54 V CA -0.664 61.750 62.300 0.190 0.000 0.859 54 V CB 1.308 33.257 31.823 0.210 0.000 0.988 54 V HN 0.795 nan 8.190 nan 0.000 0.431 55 S N 5.117 120.881 115.700 0.106 0.000 2.503 55 S HA 0.855 5.322 4.470 -0.004 0.000 0.301 55 S C -1.071 173.540 174.600 0.019 0.000 1.087 55 S CA -0.735 57.515 58.200 0.084 0.000 1.042 55 S CB 2.045 65.307 63.200 0.103 0.000 1.043 55 S HN 0.617 nan 8.310 nan 0.000 0.489 56 L N 2.052 123.264 121.223 -0.018 0.000 2.341 56 L HA 0.702 5.040 4.340 -0.004 0.000 0.278 56 L C -0.354 176.537 176.870 0.035 0.000 1.005 56 L CA -0.545 54.280 54.840 -0.024 0.000 0.818 56 L CB 1.629 43.634 42.059 -0.091 0.000 1.259 56 L HN 0.933 nan 8.230 nan 0.000 0.418 57 R N 5.187 125.715 120.500 0.048 0.000 2.534 57 R HA 0.843 5.180 4.340 -0.004 0.000 0.301 57 R C -1.635 174.729 176.300 0.106 0.000 0.961 57 R CA -0.654 55.505 56.100 0.098 0.000 0.871 57 R CB 1.252 31.631 30.300 0.131 0.000 1.170 57 R HN 0.790 nan 8.270 nan 0.000 0.446 58 L N 0.041 121.339 121.223 0.126 0.000 2.393 58 L HA 0.740 5.078 4.340 -0.004 0.000 0.260 58 L C -0.976 175.981 176.870 0.146 0.000 1.002 58 L CA -1.280 53.642 54.840 0.136 0.000 0.818 58 L CB 2.478 44.568 42.059 0.051 0.000 1.369 58 L HN 0.459 nan 8.230 nan 0.000 0.412 59 R N 0.558 121.165 120.500 0.178 0.000 2.599 59 R HA 0.897 5.235 4.340 -0.004 0.000 0.295 59 R C -0.418 175.911 176.300 0.049 0.000 0.963 59 R CA -0.537 55.616 56.100 0.088 0.000 0.883 59 R CB 2.261 32.584 30.300 0.039 0.000 1.171 59 R HN 1.043 nan 8.270 nan 0.000 0.450 60 G N 1.141 109.946 108.800 0.008 0.000 2.488 60 G HA2 0.161 4.119 3.960 -0.004 0.000 0.301 60 G HA3 0.161 4.119 3.960 -0.004 0.000 0.301 60 G C -1.620 173.267 174.900 -0.021 0.000 1.339 60 G CA -0.813 44.280 45.100 -0.011 0.000 0.803 60 G HN 0.409 nan 8.290 nan 0.000 0.482 61 N N -0.149 118.535 118.700 -0.027 0.000 2.509 61 N HA 0.379 5.116 4.740 -0.004 0.000 0.287 61 N C 0.041 175.535 175.510 -0.027 0.000 1.121 61 N CA -0.346 52.688 53.050 -0.026 0.000 0.977 61 N CB 1.837 40.308 38.487 -0.026 0.000 1.167 61 N HN 0.386 nan 8.380 nan 0.000 0.476 62 I N 2.440 122.998 120.570 -0.019 0.000 2.587 62 I HA -0.072 4.096 4.170 -0.004 0.000 0.284 62 I C 1.102 177.206 176.117 -0.022 0.000 1.134 62 I CA -0.036 61.256 61.300 -0.013 0.000 1.410 62 I CB 0.217 38.215 38.000 -0.004 0.000 1.392 62 I HN 0.144 nan 8.210 nan 0.000 0.545 63 Q N 4.521 124.305 119.800 -0.026 0.000 2.316 63 Q HA 0.173 4.511 4.340 -0.004 0.000 0.215 63 Q C 1.397 177.367 176.000 -0.049 0.000 1.020 63 Q CA -0.011 55.769 55.803 -0.039 0.000 0.970 63 Q CB 0.522 29.233 28.738 -0.043 0.000 1.187 63 Q HN 0.823 nan 8.270 nan 0.000 0.546 64 G N 0.573 109.342 108.800 -0.052 0.000 2.535 64 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.218 64 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.218 64 G C 0.513 175.362 174.900 -0.085 0.000 1.122 64 G CA 0.978 46.044 45.100 -0.057 0.000 0.769 64 G HN 0.656 nan 8.290 nan 0.000 0.549 65 D N -1.498 118.832 120.400 -0.117 0.000 2.339 65 D HA 0.236 4.874 4.640 -0.004 0.000 0.217 65 D C 1.710 177.811 176.300 -0.331 0.000 1.050 65 D CA 0.579 54.455 54.000 -0.207 0.000 0.856 65 D CB -0.305 40.366 40.800 -0.215 0.000 0.922 65 D HN 0.383 nan 8.370 nan 0.000 0.518 66 G N -0.779 107.901 108.800 -0.200 0.000 2.213 66 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.236 66 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.236 66 G C -0.310 174.589 174.900 -0.002 0.000 0.991 66 G CA 0.053 45.066 45.100 -0.145 0.000 0.629 66 G HN 0.270 nan 8.290 nan 0.000 0.517 67 Y N -0.186 120.075 120.300 -0.065 0.000 2.387 67 Y HA 0.638 5.186 4.550 -0.003 0.000 0.330 67 Y C 1.559 177.387 175.900 -0.119 0.000 1.133 67 Y CA -0.954 57.078 58.100 -0.113 0.000 1.152 67 Y CB 1.540 39.925 38.460 -0.125 0.000 1.215 67 Y HN -0.077 nan 8.280 nan 0.000 0.466 68 V N 2.257 122.179 119.914 0.014 0.000 2.283 68 V HA -0.044 4.073 4.120 -0.004 0.000 0.243 68 V C 0.459 176.506 176.094 -0.078 0.000 1.039 68 V CA 1.445 63.714 62.300 -0.051 0.000 1.016 68 V CB -0.083 31.691 31.823 -0.081 0.000 0.650 68 V HN 0.693 nan 8.190 nan 0.000 0.449 69 I N -0.934 119.554 120.570 -0.137 0.000 2.787 69 I HA 0.305 4.472 4.170 -0.004 0.000 0.294 69 I C -1.489 174.455 176.117 -0.288 0.000 1.365 69 I CA -0.725 60.494 61.300 -0.135 0.000 1.029 69 I CB 2.066 39.990 38.000 -0.127 0.000 1.313 69 I HN -0.001 nan 8.210 nan 0.000 0.431 70 D N 5.490 125.791 120.400 -0.166 0.000 2.450 70 D HA 0.046 4.683 4.640 -0.004 0.000 0.247 70 D C 0.873 177.033 176.300 -0.233 0.000 1.162 70 D CA 0.658 54.458 54.000 -0.333 0.000 0.879 70 D CB 0.645 41.437 40.800 -0.014 0.000 1.163 70 D HN 0.435 nan 8.370 nan 0.000 0.472 71 F N 1.523 121.327 119.950 -0.242 0.000 2.161 71 F HA -0.273 4.254 4.527 -0.001 0.000 0.300 71 F C 2.752 178.534 175.800 -0.030 0.000 1.089 71 F CA 1.145 59.080 58.000 -0.108 0.000 1.282 71 F CB -0.013 38.925 39.000 -0.104 0.000 1.010 71 F HN 0.430 nan 8.300 nan 0.000 0.485 72 S N 0.590 116.380 115.700 0.150 0.000 2.382 72 S HA -0.212 4.255 4.470 -0.004 0.000 0.228 72 S C 1.820 176.479 174.600 0.099 0.000 1.027 72 S CA 1.354 59.625 58.200 0.119 0.000 0.991 72 S CB -1.049 62.205 63.200 0.089 0.000 0.823 72 S HN 0.429 nan 8.310 nan 0.000 0.469 73 I N 1.512 122.132 120.570 0.083 0.000 2.202 73 I HA -0.131 4.036 4.170 -0.004 0.000 0.242 73 I C 2.476 178.629 176.117 0.061 0.000 1.091 73 I CA 1.145 62.486 61.300 0.068 0.000 1.368 73 I CB -0.486 37.576 38.000 0.104 0.000 1.058 73 I HN 0.261 nan 8.210 nan 0.000 0.410 74 L N 0.500 121.768 121.223 0.076 0.000 2.046 74 L HA -0.220 4.118 4.340 -0.004 0.000 0.208 74 L C 2.562 179.427 176.870 -0.009 0.000 1.077 74 L CA 1.553 56.417 54.840 0.040 0.000 0.747 74 L CB -0.646 41.467 42.059 0.089 0.000 0.896 74 L HN 0.175 nan 8.230 nan 0.000 0.432 75 K N -0.197 120.265 120.400 0.104 0.000 2.147 75 K HA -0.220 4.098 4.320 -0.004 0.000 0.205 75 K C 2.061 178.778 176.600 0.196 0.000 1.049 75 K CA 1.326 57.749 56.287 0.227 0.000 0.936 75 K CB -0.062 32.643 32.500 0.341 0.000 0.722 75 K HN 0.338 nan 8.250 nan 0.000 0.446 76 E N 0.965 121.230 120.200 0.109 0.000 2.072 76 E HA -0.157 4.191 4.350 -0.004 0.000 0.190 76 E C 1.632 178.254 176.600 0.037 0.000 0.982 76 E CA 0.985 57.432 56.400 0.078 0.000 0.803 76 E CB 0.329 30.057 29.700 0.047 0.000 0.755 76 E HN 0.057 nan 8.360 nan 0.000 0.453 77 K N 0.219 120.614 120.400 -0.007 0.000 2.116 77 K HA -0.036 4.282 4.320 -0.004 0.000 0.203 77 K C 2.192 178.751 176.600 -0.068 0.000 1.052 77 K CA 0.650 56.913 56.287 -0.040 0.000 0.952 77 K CB -0.213 32.256 32.500 -0.050 0.000 0.729 77 K HN 0.116 nan 8.250 nan 0.000 0.446 78 V N 1.848 121.680 119.914 -0.137 0.000 2.427 78 V HA -0.182 3.936 4.120 -0.004 0.000 0.248 78 V C 2.629 178.709 176.094 -0.023 0.000 1.051 78 V CA 1.555 63.724 62.300 -0.219 0.000 1.048 78 V CB -0.541 30.875 31.823 -0.679 0.000 0.666 78 V HN 0.325 nan 8.190 nan 0.000 0.456 79 R N 0.600 121.168 120.500 0.114 0.000 2.091 79 R HA -0.231 4.107 4.340 -0.004 0.000 0.238 79 R C 2.409 178.776 176.300 0.112 0.000 1.136 79 R CA 2.152 58.382 56.100 0.217 0.000 0.959 79 R CB -0.240 30.195 30.300 0.225 0.000 0.856 79 R HN 0.493 nan 8.270 nan 0.000 0.437 80 K N 0.008 120.440 120.400 0.052 0.000 2.057 80 K HA -0.079 4.239 4.320 -0.004 0.000 0.206 80 K C 1.942 178.540 176.600 -0.003 0.000 1.050 80 K CA 1.409 57.708 56.287 0.020 0.000 0.935 80 K CB 0.091 32.588 32.500 -0.004 0.000 0.715 80 K HN 0.067 nan 8.250 nan 0.000 0.439 81 V N 0.772 120.667 119.914 -0.031 0.000 2.358 81 V HA -0.306 3.811 4.120 -0.004 0.000 0.246 81 V C 2.450 178.497 176.094 -0.078 0.000 1.047 81 V CA 1.642 63.894 62.300 -0.079 0.000 1.035 81 V CB -0.431 31.317 31.823 -0.125 0.000 0.658 81 V HN 0.508 nan 8.190 nan 0.000 0.452 82 C N -0.203 119.101 119.300 0.008 0.000 2.425 82 C HA -0.130 4.328 4.460 -0.004 0.000 0.277 82 C C 2.804 177.856 174.990 0.103 0.000 1.280 82 C CA 1.214 60.288 59.018 0.093 0.000 1.744 82 C CB -0.807 27.118 27.740 0.308 0.000 1.989 82 C HN 0.548 nan 8.230 nan 0.000 0.491 83 K N 1.201 121.659 120.400 0.096 0.000 2.097 83 K HA -0.162 4.156 4.320 -0.004 0.000 0.206 83 K C 2.021 178.676 176.600 0.092 0.000 1.049 83 K CA 1.570 57.918 56.287 0.101 0.000 0.933 83 K CB -0.403 32.142 32.500 0.075 0.000 0.717 83 K HN 0.574 nan 8.250 nan 0.000 0.442 84 Q N -0.348 119.470 119.800 0.031 0.000 2.170 84 Q HA -0.078 4.259 4.340 -0.004 0.000 0.203 84 Q C 1.949 177.940 176.000 -0.016 0.000 0.976 84 Q CA 1.481 57.286 55.803 0.004 0.000 0.858 84 Q CB -0.036 28.681 28.738 -0.035 0.000 0.907 84 Q HN 0.304 nan 8.270 nan 0.000 0.433 85 L N -0.039 121.147 121.223 -0.061 0.000 2.202 85 L HA 0.036 4.374 4.340 -0.004 0.000 0.205 85 L C 0.797 177.805 176.870 0.229 0.000 1.083 85 L CA -0.201 54.577 54.840 -0.102 0.000 0.790 85 L CB -0.208 41.484 42.059 -0.611 0.000 0.942 85 L HN 0.131 nan 8.230 nan 0.000 0.452 86 D N -0.222 120.351 120.400 0.288 0.000 2.571 86 D HA -0.127 4.510 4.640 -0.004 0.000 0.231 86 D C 0.222 176.724 176.300 0.336 0.000 1.133 86 D CA 0.655 54.878 54.000 0.371 0.000 0.862 86 D CB 0.201 41.182 40.800 0.303 0.000 1.179 86 D HN 0.177 nan 8.370 nan 0.000 0.474 87 H N 0.498 119.612 119.070 0.073 0.000 2.826 87 H HA -0.195 4.358 4.556 -0.005 0.000 0.306 87 H C -0.931 174.178 175.328 -0.364 0.000 1.235 87 H CA 1.277 57.256 56.048 -0.115 0.000 1.150 87 H CB -1.686 27.980 29.762 -0.160 0.000 1.409 87 H HN 0.491 nan 8.280 nan 0.000 0.420 88 H N -1.758 117.379 119.070 0.111 0.000 2.985 88 H HA 0.408 4.962 4.556 -0.003 0.000 0.360 88 H C -0.665 174.692 175.328 0.048 0.000 1.221 88 H CA -0.871 55.221 56.048 0.075 0.000 1.121 88 H CB 0.932 30.726 29.762 0.053 0.000 1.854 88 H HN 0.111 nan 8.280 nan 0.000 0.551 89 F N 2.285 122.239 119.950 0.007 0.000 2.438 89 F HA 0.334 4.858 4.527 -0.004 0.000 0.356 89 F C -0.451 175.298 175.800 -0.086 0.000 1.099 89 F CA -0.481 57.436 58.000 -0.138 0.000 1.185 89 F CB 0.175 38.898 39.000 -0.462 0.000 1.115 89 F HN 0.357 nan 8.300 nan 0.000 0.526 90 I N 7.951 128.045 120.570 -0.794 0.000 2.363 90 I HA 0.062 4.230 4.170 -0.004 0.000 0.292 90 I C -0.714 174.806 176.117 -0.996 0.000 1.075 90 I CA -0.331 60.556 61.300 -0.689 0.000 1.333 90 I CB 0.566 38.282 38.000 -0.473 0.000 1.415 90 I HN 0.440 nan 8.210 nan 0.000 0.502 91 L N 10.842 131.723 121.223 -0.570 0.000 2.262 91 L HA 0.561 4.898 4.340 -0.004 0.000 0.288 91 L C -2.505 174.142 176.870 -0.372 0.000 1.035 91 L CA -2.083 52.537 54.840 -0.366 0.000 0.820 91 L CB 0.780 42.762 42.059 -0.128 0.000 1.204 91 L HN 0.223 nan 8.230 nan 0.000 0.424 92 P HA 0.252 nan 4.420 nan 0.000 0.281 92 P C 0.476 177.583 177.300 -0.323 0.000 1.286 92 P CA -0.102 62.807 63.100 -0.319 0.000 0.772 92 P CB 0.820 32.366 31.700 -0.257 0.000 0.862 93 M N 2.266 121.604 119.600 -0.437 0.000 2.175 93 M HA -0.109 4.369 4.480 -0.004 0.000 0.264 93 M C 0.602 176.644 176.300 -0.430 0.000 1.063 93 M CA 1.995 56.973 55.300 -0.535 0.000 1.119 93 M CB -0.394 31.705 32.600 -0.835 0.000 1.377 93 M HN 0.368 nan 8.290 nan 0.000 0.415 94 Y N -0.777 119.438 120.300 -0.141 0.000 2.625 94 Y HA 0.261 4.809 4.550 -0.004 0.000 0.285 94 Y C 0.943 176.760 175.900 -0.139 0.000 1.168 94 Y CA -0.864 57.166 58.100 -0.116 0.000 1.250 94 Y CB 0.204 38.604 38.460 -0.099 0.000 1.130 94 Y HN -0.008 nan 8.280 nan 0.000 0.526 95 S N 1.743 117.407 115.700 -0.060 0.000 2.533 95 S HA -0.060 4.408 4.470 -0.004 0.000 0.282 95 S C 1.055 175.640 174.600 -0.025 0.000 1.304 95 S CA -0.438 57.698 58.200 -0.107 0.000 1.063 95 S CB 0.328 63.459 63.200 -0.114 0.000 0.881 95 S HN 0.575 nan 8.310 nan 0.000 0.493 96 D N 3.340 123.733 120.400 -0.011 0.000 2.340 96 D HA -0.050 4.588 4.640 -0.004 0.000 0.220 96 D C 1.286 177.625 176.300 0.065 0.000 1.039 96 D CA 0.617 54.641 54.000 0.040 0.000 0.866 96 D CB -0.233 40.602 40.800 0.057 0.000 0.913 96 D HN 0.403 nan 8.370 nan 0.000 0.523 97 V N -2.825 117.133 119.914 0.073 0.000 3.432 97 V HA 0.378 4.495 4.120 -0.004 0.000 0.298 97 V C 0.324 176.474 176.094 0.093 0.000 1.464 97 V CA -0.509 61.849 62.300 0.098 0.000 1.046 97 V CB -0.274 31.634 31.823 0.141 0.000 0.887 97 V HN -0.050 nan 8.190 nan 0.000 0.441 98 L N 2.050 123.316 121.223 0.071 0.000 2.322 98 L HA 0.578 4.916 4.340 -0.004 0.000 0.281 98 L C -0.354 176.552 176.870 0.059 0.000 1.014 98 L CA -0.324 54.565 54.840 0.081 0.000 0.815 98 L CB 1.710 43.806 42.059 0.062 0.000 1.247 98 L HN 0.082 nan 8.230 nan 0.000 0.421 99 N N 4.519 123.262 118.700 0.072 0.000 2.437 99 N HA 0.341 5.079 4.740 -0.004 0.000 0.243 99 N C -0.926 174.621 175.510 0.062 0.000 1.041 99 N CA -0.264 52.820 53.050 0.057 0.000 0.940 99 N CB 0.704 39.224 38.487 0.054 0.000 1.133 99 N HN 0.492 nan 8.380 nan 0.000 0.506 100 I N 2.676 123.273 120.570 0.044 0.000 2.306 100 I HA 0.182 4.350 4.170 -0.004 0.000 0.288 100 I C 0.531 176.703 176.117 0.092 0.000 1.036 100 I CA -0.437 60.893 61.300 0.050 0.000 1.221 100 I CB 1.113 39.089 38.000 -0.039 0.000 1.385 100 I HN 0.299 nan 8.210 nan 0.000 0.472 101 Q N 5.905 125.781 119.800 0.128 0.000 2.274 101 Q HA 0.357 4.694 4.340 -0.004 0.000 0.260 101 Q C -0.821 175.294 176.000 0.192 0.000 0.974 101 Q CA -0.727 55.151 55.803 0.126 0.000 0.876 101 Q CB 1.646 30.428 28.738 0.074 0.000 1.297 101 Q HN 0.520 nan 8.270 nan 0.000 0.446 102 E N 2.499 122.788 120.200 0.149 0.000 2.089 102 E HA 0.259 4.607 4.350 -0.004 0.000 0.284 102 E C -1.233 175.372 176.600 0.009 0.000 1.023 102 E CA -0.356 56.091 56.400 0.078 0.000 0.819 102 E CB 1.401 31.135 29.700 0.058 0.000 1.076 102 E HN 0.285 nan 8.360 nan 0.000 0.396 103 V N 5.515 125.414 119.914 -0.024 0.000 2.350 103 V HA 0.119 4.237 4.120 -0.004 0.000 0.285 103 V C 0.531 176.590 176.094 -0.058 0.000 1.014 103 V CA -0.798 61.484 62.300 -0.030 0.000 0.831 103 V CB 0.699 32.511 31.823 -0.019 0.000 1.000 103 V HN 0.766 nan 8.190 nan 0.000 0.433 104 N N 3.827 122.495 118.700 -0.052 0.000 1.518 104 N HA -0.254 4.484 4.740 -0.004 0.000 0.146 104 N C 0.488 175.943 175.510 -0.091 0.000 0.621 104 N CA 2.091 55.107 53.050 -0.057 0.000 1.108 104 N CB -0.539 37.922 38.487 -0.043 0.000 1.310 104 N HN 0.771 nan 8.380 nan 0.000 0.457 105 D N 2.015 122.360 120.400 -0.092 0.000 2.463 105 D HA 0.257 4.895 4.640 -0.004 0.000 0.224 105 D C -0.422 175.780 176.300 -0.163 0.000 1.174 105 D CA 0.069 53.995 54.000 -0.122 0.000 0.829 105 D CB -0.350 40.407 40.800 -0.072 0.000 0.993 105 D HN 0.250 nan 8.370 nan 0.000 0.497 106 N N -0.389 118.207 118.700 -0.173 0.000 2.328 106 N HA 0.400 5.138 4.740 -0.004 0.000 0.299 106 N C -1.017 174.359 175.510 -0.223 0.000 1.179 106 N CA -0.480 52.482 53.050 -0.147 0.000 0.793 106 N CB 1.458 39.914 38.487 -0.051 0.000 1.366 106 N HN -0.149 nan 8.380 nan 0.000 0.493 107 F N 0.658 120.641 119.950 0.055 0.000 2.405 107 F HA 0.350 4.875 4.527 -0.004 0.000 0.355 107 F C 0.829 176.612 175.800 -0.029 0.000 1.121 107 F CA -0.684 57.343 58.000 0.046 0.000 1.112 107 F CB 1.203 40.275 39.000 0.120 0.000 1.126 107 F HN 0.067 nan 8.300 nan 0.000 0.481 108 K N 5.552 126.052 120.400 0.168 0.000 2.240 108 K HA 0.573 4.890 4.320 -0.004 0.000 0.271 108 K C -1.168 175.475 176.600 0.072 0.000 1.018 108 K CA -0.419 55.893 56.287 0.042 0.000 0.874 108 K CB 0.789 33.300 32.500 0.018 0.000 1.098 108 K HN 0.639 nan 8.250 nan 0.000 0.458 109 I N 3.799 124.398 120.570 0.049 0.000 2.355 109 I HA 0.190 4.358 4.170 -0.004 0.000 0.288 109 I C -0.491 175.722 176.117 0.161 0.000 0.999 109 I CA -0.630 60.748 61.300 0.130 0.000 1.163 109 I CB 2.066 40.183 38.000 0.194 0.000 1.316 109 I HN 0.521 nan 8.210 nan 0.000 0.454 110 T N 4.856 119.484 114.554 0.125 0.000 2.779 110 T HA 0.388 4.736 4.350 -0.004 0.000 0.280 110 T C -0.080 174.696 174.700 0.126 0.000 0.987 110 T CA -0.413 61.747 62.100 0.100 0.000 0.966 110 T CB 0.885 69.783 68.868 0.049 0.000 0.933 110 T HN 0.515 nan 8.240 nan 0.000 0.442 111 C N 1.948 121.328 119.300 0.133 0.000 2.365 111 C HA 0.330 4.787 4.460 -0.004 0.000 0.374 111 C C 2.173 177.206 174.990 0.072 0.000 1.318 111 C CA -0.827 58.272 59.018 0.134 0.000 2.239 111 C CB 0.597 28.431 27.740 0.156 0.000 2.144 111 C HN 0.865 nan 8.230 nan 0.000 0.581 112 E N 1.323 121.562 120.200 0.065 0.000 2.204 112 E HA -0.140 4.208 4.350 -0.004 0.000 0.194 112 E C 1.134 177.746 176.600 0.019 0.000 0.989 112 E CA 1.226 57.652 56.400 0.043 0.000 0.824 112 E CB -0.373 29.356 29.700 0.048 0.000 0.756 112 E HN 0.773 nan 8.360 nan 0.000 0.477 113 D N -0.253 120.149 120.400 0.004 0.000 2.319 113 D HA -0.056 4.581 4.640 -0.004 0.000 0.230 113 D C 0.209 176.494 176.300 -0.026 0.000 1.094 113 D CA -0.091 53.898 54.000 -0.018 0.000 0.856 113 D CB -0.296 40.480 40.800 -0.041 0.000 0.915 113 D HN -0.081 nan 8.370 nan 0.000 0.517 114 N N -0.326 118.365 118.700 -0.013 0.000 2.909 114 N HA -0.174 4.564 4.740 -0.004 0.000 0.242 114 N C -0.534 174.943 175.510 -0.056 0.000 0.975 114 N CA 1.067 54.102 53.050 -0.024 0.000 0.921 114 N CB -1.761 36.709 38.487 -0.028 0.000 1.112 114 N HN 0.539 nan 8.380 nan 0.000 0.581 115 S N 0.427 116.084 115.700 -0.072 0.000 2.562 115 S HA 0.295 4.762 4.470 -0.004 0.000 0.281 115 S C 0.111 174.612 174.600 -0.164 0.000 1.333 115 S CA -0.263 57.842 58.200 -0.157 0.000 1.052 115 S CB 2.547 65.628 63.200 -0.197 0.000 0.884 115 S HN 0.251 nan 8.310 nan 0.000 0.506 116 E N 1.866 121.887 120.200 -0.299 0.000 2.187 116 E HA 0.421 4.769 4.350 -0.004 0.000 0.268 116 E C -1.759 174.557 176.600 -0.473 0.000 0.896 116 E CA -0.714 55.541 56.400 -0.242 0.000 0.766 116 E CB 0.993 30.592 29.700 -0.169 0.000 1.142 116 E HN 0.769 nan 8.360 nan 0.000 0.408 117 Y N 1.009 121.167 120.300 -0.236 0.000 2.524 117 Y HA 0.438 4.985 4.550 -0.004 0.000 0.344 117 Y C 0.007 175.561 175.900 -0.576 0.000 1.012 117 Y CA -0.763 57.063 58.100 -0.458 0.000 1.068 117 Y CB 2.493 40.627 38.460 -0.544 0.000 1.249 117 Y HN 0.335 nan 8.280 nan 0.000 0.468 118 S N 2.928 118.263 115.700 -0.608 0.000 2.736 118 S HA 0.727 5.195 4.470 -0.004 0.000 0.285 118 S C -1.689 172.601 174.600 -0.516 0.000 1.163 118 S CA -0.547 57.368 58.200 -0.475 0.000 1.025 118 S CB -0.044 63.034 63.200 -0.205 0.000 1.030 118 S HN 0.491 nan 8.310 nan 0.000 0.486 119 F N 3.526 123.501 119.950 0.041 0.000 2.563 119 F HA 0.565 5.090 4.527 -0.003 0.000 0.316 119 F C -2.310 173.523 175.800 0.054 0.000 1.076 119 F CA -2.580 55.440 58.000 0.034 0.000 0.921 119 F CB 1.510 40.512 39.000 0.004 0.000 1.209 119 F HN 0.304 nan 8.300 nan 0.000 0.462 120 P HA 0.072 nan 4.420 nan 0.000 0.266 120 P C 0.107 177.493 177.300 0.143 0.000 1.195 120 P CA -0.078 63.092 63.100 0.116 0.000 0.768 120 P CB 0.781 32.541 31.700 0.101 0.000 0.838 121 K N 2.578 122.960 120.400 -0.029 0.000 2.103 121 K HA -0.207 4.111 4.320 -0.004 0.000 0.207 121 K C 1.921 178.609 176.600 0.147 0.000 1.048 121 K CA 1.572 57.811 56.287 -0.080 0.000 0.930 121 K CB -0.165 32.086 32.500 -0.414 0.000 0.716 121 K HN 0.507 nan 8.250 nan 0.000 0.444 122 R N 0.577 121.144 120.500 0.112 0.000 2.235 122 R HA -0.069 4.269 4.340 -0.004 0.000 0.213 122 R C 0.662 177.124 176.300 0.269 0.000 1.059 122 R CA 1.684 57.880 56.100 0.159 0.000 0.997 122 R CB -0.111 30.255 30.300 0.111 0.000 0.884 122 R HN 0.044 nan 8.270 nan 0.000 0.462 123 D N 0.250 120.804 120.400 0.257 0.000 2.323 123 D HA 0.056 4.694 4.640 -0.004 0.000 0.209 123 D C -0.163 176.366 176.300 0.382 0.000 0.973 123 D CA 0.498 54.664 54.000 0.278 0.000 0.874 123 D CB 0.258 41.164 40.800 0.177 0.000 0.930 123 D HN 0.230 nan 8.370 nan 0.000 0.521 124 C N 0.132 119.656 119.300 0.373 0.000 2.366 124 C HA 0.623 5.081 4.460 -0.004 0.000 0.345 124 C C 0.133 175.183 174.990 0.099 0.000 1.209 124 C CA -1.126 58.088 59.018 0.326 0.000 2.050 124 C CB 1.675 29.699 27.740 0.473 0.000 2.359 124 C HN 0.000 nan 8.230 nan 0.000 0.527 125 V N 4.060 123.936 119.914 -0.063 0.000 2.357 125 V HA 0.312 4.429 4.120 -0.004 0.000 0.284 125 V C -0.301 175.651 176.094 -0.238 0.000 1.018 125 V CA -0.034 62.126 62.300 -0.234 0.000 0.841 125 V CB 1.247 32.851 31.823 -0.364 0.000 0.991 125 V HN 0.955 nan 8.190 nan 0.000 0.437 126 Q N 6.499 126.169 119.800 -0.216 0.000 2.323 126 Q HA 0.449 4.787 4.340 -0.004 0.000 0.257 126 Q C -0.831 174.957 176.000 -0.354 0.000 1.022 126 Q CA 0.130 55.759 55.803 -0.290 0.000 0.919 126 Q CB 1.224 29.817 28.738 -0.243 0.000 1.220 126 Q HN 0.688 nan 8.270 nan 0.000 0.427 127 I N 5.438 125.733 120.570 -0.458 0.000 2.404 127 I HA 0.242 4.410 4.170 -0.004 0.000 0.293 127 I C -1.923 173.878 176.117 -0.527 0.000 0.992 127 I CA -2.562 58.365 61.300 -0.622 0.000 1.149 127 I CB 1.934 39.450 38.000 -0.807 0.000 1.315 127 I HN 0.375 nan 8.210 nan 0.000 0.446 128 P HA 0.110 nan 4.420 nan 0.000 0.238 128 P C -0.744 176.532 177.300 -0.040 0.000 1.729 128 P CA 0.491 63.422 63.100 -0.282 0.000 1.055 128 P CB -0.820 30.913 31.700 0.054 0.000 1.980 129 I N -3.041 117.435 120.570 -0.157 0.000 3.074 129 I HA 0.440 4.607 4.170 -0.004 0.000 0.310 129 I C 0.711 176.800 176.117 -0.046 0.000 1.153 129 I CA -1.468 59.813 61.300 -0.032 0.000 0.993 129 I CB 2.496 40.430 38.000 -0.110 0.000 1.237 129 I HN -0.315 nan 8.210 nan 0.000 0.443 130 K N 0.172 120.548 120.400 -0.040 0.000 2.202 130 K HA 0.197 4.515 4.320 -0.004 0.000 0.201 130 K C -0.497 175.785 176.600 -0.530 0.000 1.051 130 K CA 0.688 56.825 56.287 -0.250 0.000 0.977 130 K CB 0.060 32.398 32.500 -0.270 0.000 0.792 130 K HN 0.634 nan 8.250 nan 0.000 0.469 131 H N -1.211 117.869 119.070 0.016 0.000 2.806 131 H HA 0.116 4.670 4.556 -0.004 0.000 0.367 131 H C -0.438 174.883 175.328 -0.011 0.000 1.136 131 H CA -0.812 55.254 56.048 0.030 0.000 1.178 131 H CB 1.763 31.588 29.762 0.105 0.000 1.718 131 H HN -0.071 nan 8.280 nan 0.000 0.540 132 S N 0.815 116.569 115.700 0.090 0.000 2.930 132 S HA 0.086 4.553 4.470 -0.004 0.000 0.257 132 S C 0.326 175.002 174.600 0.126 0.000 1.208 132 S CA -0.515 57.702 58.200 0.027 0.000 1.233 132 S CB -1.023 62.165 63.200 -0.021 0.000 0.900 132 S HN 0.605 nan 8.310 nan 0.000 0.472 133 S N 0.470 116.258 115.700 0.146 0.000 2.617 133 S HA 0.266 4.734 4.470 -0.004 0.000 0.269 133 S C 1.234 175.880 174.600 0.077 0.000 1.292 133 S CA -0.370 57.913 58.200 0.139 0.000 1.010 133 S CB 0.613 63.880 63.200 0.112 0.000 0.944 133 S HN 0.343 nan 8.310 nan 0.000 0.536 134 T N 1.704 116.310 114.554 0.087 0.000 2.759 134 T HA -0.107 4.241 4.350 -0.004 0.000 0.269 134 T C 1.446 176.184 174.700 0.062 0.000 1.042 134 T CA 1.956 64.109 62.100 0.088 0.000 1.140 134 T CB -0.537 68.376 68.868 0.074 0.000 0.864 134 T HN 0.756 nan 8.240 nan 0.000 0.455 135 E N 1.261 121.489 120.200 0.046 0.000 2.031 135 E HA -0.112 4.235 4.350 -0.004 0.000 0.193 135 E C 2.362 178.983 176.600 0.036 0.000 0.994 135 E CA 1.195 57.614 56.400 0.032 0.000 0.800 135 E CB -0.145 29.563 29.700 0.014 0.000 0.752 135 E HN 0.582 nan 8.360 nan 0.000 0.447 136 E N -0.036 120.190 120.200 0.044 0.000 2.107 136 E HA -0.084 4.263 4.350 -0.004 0.000 0.191 136 E C 2.121 178.746 176.600 0.042 0.000 0.982 136 E CA 0.567 56.996 56.400 0.048 0.000 0.809 136 E CB -0.042 29.699 29.700 0.069 0.000 0.756 136 E HN 0.260 nan 8.360 nan 0.000 0.459 137 I N 0.947 121.528 120.570 0.018 0.000 2.286 137 I HA -0.184 3.984 4.170 -0.004 0.000 0.248 137 I C 2.524 178.687 176.117 0.077 0.000 1.115 137 I CA 1.105 62.412 61.300 0.012 0.000 1.392 137 I CB -0.482 37.481 38.000 -0.063 0.000 1.065 137 I HN 0.148 nan 8.210 nan 0.000 0.418 138 G N 1.119 109.958 108.800 0.066 0.000 2.446 138 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.217 138 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.217 138 G C 1.710 176.626 174.900 0.026 0.000 1.168 138 G CA 0.594 45.727 45.100 0.055 0.000 0.771 138 G HN 0.263 nan 8.290 nan 0.000 0.551 139 L N -0.956 120.285 121.223 0.029 0.000 2.042 139 L HA -0.110 4.228 4.340 -0.004 0.000 0.210 139 L C 2.605 179.486 176.870 0.019 0.000 1.076 139 L CA 1.485 56.331 54.840 0.009 0.000 0.749 139 L CB -0.478 41.592 42.059 0.018 0.000 0.893 139 L HN 0.350 nan 8.230 nan 0.000 0.432 140 Y N 0.688 120.948 120.300 -0.065 0.000 2.145 140 Y HA -0.261 4.286 4.550 -0.005 0.000 0.286 140 Y C 2.347 178.188 175.900 -0.098 0.000 1.145 140 Y CA 1.581 59.630 58.100 -0.084 0.000 1.148 140 Y CB -0.208 38.185 38.460 -0.111 0.000 0.981 140 Y HN 0.020 nan 8.280 nan 0.000 0.507 141 I N -0.621 119.847 120.570 -0.170 0.000 2.252 141 I HA -0.268 3.900 4.170 -0.004 0.000 0.245 141 I C 2.315 178.300 176.117 -0.220 0.000 1.102 141 I CA 1.141 62.291 61.300 -0.249 0.000 1.385 141 I CB -0.459 37.489 38.000 -0.086 0.000 1.064 141 I HN 0.311 nan 8.210 nan 0.000 0.414 142 L N 1.283 122.420 121.223 -0.142 0.000 2.012 142 L HA -0.245 4.093 4.340 -0.004 0.000 0.210 142 L C 2.128 178.906 176.870 -0.154 0.000 1.073 142 L CA 2.008 56.771 54.840 -0.128 0.000 0.748 142 L CB -0.856 41.144 42.059 -0.099 0.000 0.891 142 L HN 0.220 nan 8.230 nan 0.000 0.431 143 N N -0.678 117.917 118.700 -0.175 0.000 2.120 143 N HA -0.167 4.571 4.740 -0.004 0.000 0.188 143 N C 1.810 177.188 175.510 -0.221 0.000 1.024 143 N CA 1.216 54.163 53.050 -0.172 0.000 0.852 143 N CB -0.325 38.075 38.487 -0.145 0.000 1.003 143 N HN 0.476 nan 8.380 nan 0.000 0.424 144 Q N 0.411 120.000 119.800 -0.352 0.000 2.123 144 Q HA 0.058 4.395 4.340 -0.004 0.000 0.199 144 Q C 2.319 178.188 176.000 -0.219 0.000 0.966 144 Q CA 0.526 56.119 55.803 -0.349 0.000 0.845 144 Q CB -0.287 28.116 28.738 -0.559 0.000 0.907 144 Q HN 0.416 nan 8.270 nan 0.000 0.439 145 L N 0.129 121.234 121.223 -0.196 0.000 2.093 145 L HA -0.149 4.189 4.340 -0.004 0.000 0.208 145 L C 2.327 179.139 176.870 -0.096 0.000 1.085 145 L CA 0.741 55.500 54.840 -0.136 0.000 0.755 145 L CB -0.284 41.699 42.059 -0.128 0.000 0.904 145 L HN 0.170 nan 8.230 nan 0.000 0.435 146 I N -0.451 120.062 120.570 -0.096 0.000 2.286 146 I HA -0.281 3.887 4.170 -0.004 0.000 0.248 146 I C 2.319 178.407 176.117 -0.048 0.000 1.115 146 I CA 1.326 62.588 61.300 -0.062 0.000 1.392 146 I CB -0.197 37.762 38.000 -0.067 0.000 1.065 146 I HN 0.275 nan 8.210 nan 0.000 0.418 147 E N 0.167 120.325 120.200 -0.071 0.000 2.152 147 E HA -0.232 4.116 4.350 -0.004 0.000 0.192 147 E C 1.942 178.507 176.600 -0.058 0.000 0.983 147 E CA 0.816 57.180 56.400 -0.060 0.000 0.818 147 E CB 0.064 29.719 29.700 -0.075 0.000 0.758 147 E HN 0.333 nan 8.360 nan 0.000 0.467 148 E N 0.889 121.046 120.200 -0.072 0.000 2.072 148 E HA -0.075 4.272 4.350 -0.004 0.000 0.190 148 E C 1.772 178.338 176.600 -0.057 0.000 0.982 148 E CA 0.763 57.121 56.400 -0.070 0.000 0.803 148 E CB 0.065 29.716 29.700 -0.083 0.000 0.755 148 E HN 0.201 nan 8.360 nan 0.000 0.453 149 I N -0.010 120.542 120.570 -0.030 0.000 2.617 149 I HA -0.043 4.125 4.170 -0.004 0.000 0.256 149 I C -0.102 176.052 176.117 0.062 0.000 1.167 149 I CA 0.492 61.804 61.300 0.021 0.000 1.469 149 I CB -0.120 37.927 38.000 0.078 0.000 1.098 149 I HN 0.122 nan 8.210 nan 0.000 0.436 150 D N -0.375 120.049 120.400 0.040 0.000 7.225 150 D HA -0.149 4.488 4.640 -0.004 0.000 0.244 150 D C 0.348 176.713 176.300 0.108 0.000 2.037 150 D CA 0.105 54.141 54.000 0.059 0.000 1.877 150 D CB -0.388 40.439 40.800 0.044 0.000 0.736 150 D HN 0.088 nan 8.370 nan 0.000 0.444 151 L N 5.329 126.584 121.223 0.053 0.000 1.989 151 L HA 0.024 4.361 4.340 -0.004 0.000 0.211 151 L C -0.546 176.354 176.870 0.049 0.000 1.071 151 L CA 1.588 56.450 54.840 0.037 0.000 0.749 151 L CB -0.607 41.458 42.059 0.010 0.000 0.890 151 L HN 0.546 nan 8.230 nan 0.000 0.431 152 P HA -0.215 nan 4.420 nan 0.000 0.223 152 P C 1.493 178.847 177.300 0.090 0.000 1.151 152 P CA 1.268 64.402 63.100 0.056 0.000 0.787 152 P CB -0.252 31.480 31.700 0.054 0.000 0.788 153 F N 0.909 120.851 119.950 -0.015 0.000 2.206 153 F HA -0.040 4.484 4.527 -0.004 0.000 0.298 153 F C 2.084 177.876 175.800 -0.013 0.000 1.090 153 F CA 1.040 59.032 58.000 -0.013 0.000 1.323 153 F CB -0.841 38.151 39.000 -0.015 0.000 1.028 153 F HN -0.297 nan 8.300 nan 0.000 0.492 154 L N 0.134 121.311 121.223 -0.077 0.000 2.093 154 L HA -0.177 4.160 4.340 -0.004 0.000 0.208 154 L C 2.414 179.190 176.870 -0.156 0.000 1.085 154 L CA 1.293 56.039 54.840 -0.156 0.000 0.755 154 L CB -0.599 41.439 42.059 -0.035 0.000 0.904 154 L HN -0.003 nan 8.230 nan 0.000 0.435 155 K N -0.463 119.881 120.400 -0.093 0.000 2.217 155 K HA -0.111 4.207 4.320 -0.004 0.000 0.202 155 K C 2.102 178.645 176.600 -0.095 0.000 1.051 155 K CA 1.730 57.975 56.287 -0.071 0.000 0.952 155 K CB -0.154 32.327 32.500 -0.033 0.000 0.736 155 K HN 0.472 nan 8.250 nan 0.000 0.453 156 T N -0.807 113.667 114.554 -0.134 0.000 2.951 156 T HA -0.015 4.333 4.350 -0.004 0.000 0.268 156 T C 1.601 176.192 174.700 -0.182 0.000 1.073 156 T CA 0.519 62.537 62.100 -0.136 0.000 1.134 156 T CB 0.055 68.853 68.868 -0.118 0.000 0.884 156 T HN -0.015 nan 8.240 nan 0.000 0.479 157 R N 1.622 121.961 120.500 -0.268 0.000 2.334 157 R HA 0.232 4.570 4.340 -0.004 0.000 0.220 157 R C 1.538 177.753 176.300 -0.141 0.000 0.917 157 R CA 0.728 56.686 56.100 -0.236 0.000 1.073 157 R CB -0.611 29.479 30.300 -0.349 0.000 1.056 157 R HN 0.792 nan 8.270 nan 0.000 0.506 158 S N -1.855 113.779 115.700 -0.110 0.000 3.490 158 S HA -0.143 4.325 4.470 -0.004 0.000 0.301 158 S C 0.258 174.828 174.600 -0.050 0.000 1.233 158 S CA 0.676 58.836 58.200 -0.067 0.000 0.914 158 S CB -2.540 60.628 63.200 -0.052 0.000 1.047 158 S HN 0.029 nan 8.310 nan 0.000 0.602 159 V N 3.123 122.999 119.914 -0.064 0.000 2.521 159 V HA 0.389 4.506 4.120 -0.004 0.000 0.286 159 V C 1.406 177.500 176.094 -0.000 0.000 1.034 159 V CA 0.295 62.577 62.300 -0.030 0.000 1.045 159 V CB 0.695 32.490 31.823 -0.047 0.000 0.974 159 V HN 0.806 nan 8.190 nan 0.000 0.480 160 N N 3.143 121.869 118.700 0.042 0.000 2.159 160 N HA 0.076 4.813 4.740 -0.004 0.000 0.217 160 N C -0.624 174.977 175.510 0.152 0.000 1.223 160 N CA -0.182 52.908 53.050 0.067 0.000 0.896 160 N CB 0.495 39.013 38.487 0.051 0.000 1.064 160 N HN 0.606 nan 8.380 nan 0.000 0.518 161 Y N 0.814 121.110 120.300 -0.007 0.000 2.401 161 Y HA 0.564 5.112 4.550 -0.004 0.000 0.330 161 Y C -1.680 174.227 175.900 0.011 0.000 1.071 161 Y CA -0.905 57.200 58.100 0.008 0.000 1.049 161 Y CB 1.384 39.840 38.460 -0.007 0.000 1.239 161 Y HN -0.167 nan 8.280 nan 0.000 0.437 162 M N 5.235 124.580 119.600 -0.426 0.000 2.393 162 M HA 0.408 4.885 4.480 -0.004 0.000 0.316 162 M C -1.328 174.683 176.300 -0.482 0.000 1.087 162 M CA -0.494 54.613 55.300 -0.321 0.000 0.937 162 M CB 2.069 34.567 32.600 -0.169 0.000 1.668 162 M HN 0.831 nan 8.290 nan 0.000 0.438 163 E N 2.607 122.646 120.200 -0.267 0.000 2.278 163 E HA 0.557 4.905 4.350 -0.004 0.000 0.272 163 E C -1.703 174.872 176.600 -0.042 0.000 0.890 163 E CA -0.594 55.716 56.400 -0.151 0.000 0.770 163 E CB 2.454 32.128 29.700 -0.042 0.000 1.212 163 E HN 0.581 nan 8.360 nan 0.000 0.415 164 V N 1.153 121.052 119.914 -0.025 0.000 2.555 164 V HA 0.715 4.833 4.120 -0.004 0.000 0.302 164 V C -0.477 175.637 176.094 0.032 0.000 1.038 164 V CA -0.359 61.939 62.300 -0.002 0.000 0.887 164 V CB 1.684 33.495 31.823 -0.020 0.000 0.991 164 V HN 0.593 nan 8.190 nan 0.000 0.434 165 T N 4.503 119.086 114.554 0.048 0.000 2.770 165 T HA 0.627 4.975 4.350 -0.004 0.000 0.283 165 T C -0.388 174.358 174.700 0.076 0.000 0.988 165 T CA -0.308 61.829 62.100 0.061 0.000 0.957 165 T CB 1.355 70.259 68.868 0.060 0.000 0.930 165 T HN 0.719 nan 8.240 nan 0.000 0.443 166 V N 3.934 123.899 119.914 0.084 0.000 2.417 166 V HA 0.595 4.713 4.120 -0.004 0.000 0.291 166 V C 0.218 176.363 176.094 0.084 0.000 1.024 166 V CA -0.860 61.510 62.300 0.116 0.000 0.861 166 V CB 1.761 33.680 31.823 0.161 0.000 0.985 166 V HN 1.023 nan 8.190 nan 0.000 0.436 167 S N 2.319 118.054 115.700 0.058 0.000 2.437 167 S HA 0.435 4.902 4.470 -0.004 0.000 0.305 167 S C 0.487 175.029 174.600 -0.097 0.000 1.109 167 S CA -0.605 57.589 58.200 -0.010 0.000 1.099 167 S CB 1.866 65.052 63.200 -0.024 0.000 1.004 167 S HN 0.785 nan 8.310 nan 0.000 0.475 168 E N 2.168 122.249 120.200 -0.199 0.000 2.112 168 E HA -0.011 4.337 4.350 -0.004 0.000 0.190 168 E C 0.459 176.758 176.600 -0.500 0.000 0.979 168 E CA 0.900 56.948 56.400 -0.587 0.000 0.814 168 E CB 0.224 29.590 29.700 -0.556 0.000 0.762 168 E HN 0.863 nan 8.360 nan 0.000 0.460 169 S N -1.695 113.865 115.700 -0.233 0.000 2.607 169 S HA 0.324 4.791 4.470 -0.004 0.000 0.273 169 S C -2.518 172.042 174.600 -0.067 0.000 1.148 169 S CA -1.281 56.854 58.200 -0.109 0.000 0.833 169 S CB 1.542 64.719 63.200 -0.039 0.000 1.130 169 S HN -0.224 nan 8.310 nan 0.000 0.470 170 P HA -0.065 nan 4.420 nan 0.000 0.224 170 P C 1.199 178.490 177.300 -0.016 0.000 1.142 170 P CA 1.475 64.561 63.100 -0.023 0.000 0.778 170 P CB -0.083 31.608 31.700 -0.015 0.000 0.764 171 S N -3.074 112.616 115.700 -0.018 0.000 2.497 171 S HA 0.111 4.579 4.470 -0.004 0.000 0.221 171 S C 0.822 175.414 174.600 -0.013 0.000 1.037 171 S CA -0.147 58.047 58.200 -0.010 0.000 0.920 171 S CB -0.301 62.897 63.200 -0.004 0.000 0.800 171 S HN 0.105 nan 8.310 nan 0.000 0.505 172 Q N 1.091 120.874 119.800 -0.027 0.000 2.341 172 Q HA 0.548 4.885 4.340 -0.004 0.000 0.268 172 Q C -1.366 174.617 176.000 -0.028 0.000 1.013 172 Q CA -0.234 55.552 55.803 -0.027 0.000 0.798 172 Q CB 1.856 30.571 28.738 -0.038 0.000 1.253 172 Q HN 0.263 nan 8.270 nan 0.000 0.457 173 K N 1.082 121.479 120.400 -0.006 0.000 2.375 173 K HA 0.823 5.141 4.320 -0.004 0.000 0.249 173 K C -1.301 175.312 176.600 0.021 0.000 0.942 173 K CA -0.756 55.537 56.287 0.009 0.000 0.806 173 K CB 2.202 34.712 32.500 0.016 0.000 1.227 173 K HN 0.566 nan 8.250 nan 0.000 0.430 174 A N 1.443 124.283 122.820 0.034 0.000 2.371 174 A HA 0.648 4.966 4.320 -0.004 0.000 0.311 174 A C -0.948 176.665 177.584 0.048 0.000 1.068 174 A CA -0.596 51.464 52.037 0.038 0.000 0.744 174 A CB 1.493 20.516 19.000 0.038 0.000 1.239 174 A HN 0.534 nan 8.150 nan 0.000 0.435 175 T N 1.984 116.569 114.554 0.052 0.000 2.841 175 T HA 0.611 4.959 4.350 -0.004 0.000 0.285 175 T C -0.273 174.473 174.700 0.077 0.000 0.991 175 T CA -0.371 61.769 62.100 0.067 0.000 0.966 175 T CB 1.099 70.015 68.868 0.079 0.000 0.962 175 T HN 1.388 nan 8.240 nan 0.000 0.438 176 V N 1.069 121.017 119.914 0.058 0.000 3.001 176 V HA 0.847 4.965 4.120 -0.004 0.000 0.314 176 V C -0.761 175.348 176.094 0.027 0.000 1.099 176 V CA -1.006 61.307 62.300 0.022 0.000 0.989 176 V CB 2.108 33.909 31.823 -0.038 0.000 1.040 176 V HN 1.076 nan 8.190 nan 0.000 0.434 177 H N 1.693 120.712 119.070 -0.085 0.000 2.985 177 H HA 0.740 5.293 4.556 -0.004 0.000 0.360 177 H C -1.533 173.681 175.328 -0.191 0.000 1.221 177 H CA -1.100 54.819 56.048 -0.215 0.000 1.121 177 H CB 2.599 32.207 29.762 -0.256 0.000 1.854 177 H HN 0.878 nan 8.280 nan 0.000 0.551 178 R N 1.567 121.955 120.500 -0.187 0.000 2.564 178 R HA 0.223 4.561 4.340 -0.004 0.000 0.284 178 R C -1.378 174.889 176.300 -0.055 0.000 1.031 178 R CA -0.757 55.272 56.100 -0.118 0.000 0.904 178 R CB 1.598 31.826 30.300 -0.120 0.000 1.199 178 R HN 0.710 nan 8.270 nan 0.000 0.443 179 N N 5.718 124.464 118.700 0.077 0.000 2.411 179 N HA 0.213 4.950 4.740 -0.004 0.000 0.259 179 N C 0.058 175.600 175.510 0.054 0.000 1.103 179 N CA 0.084 53.211 53.050 0.127 0.000 0.954 179 N CB 1.016 39.605 38.487 0.170 0.000 1.085 179 N HN 0.470 nan 8.380 nan 0.000 0.485 180 I N 0.000 120.596 120.570 0.044 0.000 2.984 180 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 180 I CA 0.000 61.310 61.300 0.017 0.000 1.566 180 I CB 0.000 37.997 38.000 -0.006 0.000 1.214 180 I HN 0.000 nan 8.210 nan 0.000 0.494