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 3bfk_1_A DATA FIRST_RESID 6 DATA SEQUENCE DYYDYLFKIV LIGDSGVGKS NLLSRFTRDE FNLXXXXXXG VEFATKSIQL DATA SEQUENCE XNNKIIKAQI WDTAXXXXXX XITSAYYRGA VGALLVYDIT KKNSFENIEK DATA SEQUENCE WLKELRDNAD SNIVILLVGN KSDLKHLRVI NDNDATQYAK KEKLAFIETS DATA SEQUENCE ALEATNVELA FHQLLNEIYN VRQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.366 176.300 0.110 0.000 2.045 6 D CA 0.000 54.049 54.000 0.082 0.000 0.868 6 D CB 0.000 40.843 40.800 0.071 0.000 0.688 7 Y N 2.022 122.300 120.300 -0.036 0.000 2.499 7 Y HA 0.680 5.232 4.550 0.003 0.000 0.347 7 Y C -1.601 174.275 175.900 -0.040 0.000 0.987 7 Y CA -0.911 57.123 58.100 -0.110 0.000 1.044 7 Y CB 1.431 39.834 38.460 -0.095 0.000 1.245 7 Y HN 0.439 nan 8.280 nan 0.000 0.461 8 Y N 1.475 121.345 120.300 -0.717 0.000 2.470 8 Y HA 0.493 5.045 4.550 0.003 0.000 0.341 8 Y C -0.485 174.854 175.900 -0.935 0.000 1.021 8 Y CA -1.076 56.607 58.100 -0.695 0.000 1.025 8 Y CB 1.595 39.852 38.460 -0.339 0.000 1.266 8 Y HN 0.523 nan 8.280 nan 0.000 0.448 9 D N 1.165 121.204 120.400 -0.601 0.000 2.234 9 D HA 0.019 4.662 4.640 0.005 0.000 0.205 9 D C -1.001 174.853 176.300 -0.742 0.000 0.962 9 D CA 1.637 55.250 54.000 -0.645 0.000 0.855 9 D CB 0.094 40.628 40.800 -0.443 0.000 0.951 9 D HN 0.469 nan 8.370 nan 0.000 0.500 10 Y N -0.562 119.759 120.300 0.035 0.000 2.513 10 Y HA 0.411 4.964 4.550 0.006 0.000 0.340 10 Y C -0.979 174.750 175.900 -0.286 0.000 1.055 10 Y CA -1.037 57.027 58.100 -0.060 0.000 1.020 10 Y CB 1.636 39.963 38.460 -0.223 0.000 1.301 10 Y HN -0.240 nan 8.280 nan 0.000 0.453 11 L N 4.190 125.421 121.223 0.013 0.000 2.294 11 L HA 0.601 4.944 4.340 0.005 0.000 0.283 11 L C -1.782 175.211 176.870 0.205 0.000 1.015 11 L CA -0.495 54.257 54.840 -0.148 0.000 0.831 11 L CB 0.239 42.224 42.059 -0.124 0.000 1.217 11 L HN 0.445 nan 8.230 nan 0.000 0.420 12 F N 4.405 124.363 119.950 0.014 0.000 2.361 12 F HA 0.374 4.905 4.527 0.006 0.000 0.364 12 F C 0.380 176.218 175.800 0.064 0.000 1.117 12 F CA -1.185 56.844 58.000 0.049 0.000 1.071 12 F CB 1.218 40.253 39.000 0.059 0.000 1.188 12 F HN 0.387 nan 8.300 nan 0.000 0.464 13 K N 4.648 125.195 120.400 0.245 0.000 2.339 13 K HA 0.397 4.720 4.320 0.005 0.000 0.286 13 K C -0.942 175.756 176.600 0.162 0.000 1.050 13 K CA -0.215 56.196 56.287 0.207 0.000 0.956 13 K CB 0.415 32.985 32.500 0.116 0.000 0.990 13 K HN 0.410 nan 8.250 nan 0.000 0.475 14 I N 5.672 126.377 120.570 0.224 0.000 2.465 14 I HA 0.196 4.369 4.170 0.005 0.000 0.291 14 I C -0.198 176.024 176.117 0.174 0.000 1.014 14 I CA -1.015 60.389 61.300 0.175 0.000 1.093 14 I CB 1.392 39.530 38.000 0.230 0.000 1.267 14 I HN 0.396 nan 8.210 nan 0.000 0.431 15 V N 4.588 124.528 119.914 0.043 0.000 2.459 15 V HA 0.607 4.730 4.120 0.005 0.000 0.295 15 V C -0.530 175.610 176.094 0.077 0.000 1.029 15 V CA -0.796 61.494 62.300 -0.016 0.000 0.874 15 V CB 1.878 33.482 31.823 -0.364 0.000 0.985 15 V HN 0.392 nan 8.190 nan 0.000 0.438 16 L N 5.995 127.303 121.223 0.141 0.000 2.292 16 L HA 0.660 5.003 4.340 0.005 0.000 0.284 16 L C -0.127 176.765 176.870 0.036 0.000 1.065 16 L CA -0.249 54.642 54.840 0.084 0.000 0.806 16 L CB 0.819 42.941 42.059 0.105 0.000 1.175 16 L HN 0.677 nan 8.230 nan 0.000 0.431 17 I N 1.821 122.346 120.570 -0.075 0.000 2.656 17 I HA 0.812 4.985 4.170 0.005 0.000 0.292 17 I C 0.109 175.911 176.117 -0.526 0.000 1.144 17 I CA -0.226 60.898 61.300 -0.293 0.000 1.038 17 I CB 2.328 40.269 38.000 -0.098 0.000 1.244 17 I HN 0.644 nan 8.210 nan 0.000 0.420 18 G N 3.344 111.511 108.800 -1.056 0.000 2.336 18 G HA2 0.178 4.141 3.960 0.005 0.000 0.300 18 G HA3 0.178 4.141 3.960 0.005 0.000 0.300 18 G C -2.020 172.570 174.900 -0.517 0.000 1.375 18 G CA -0.989 43.578 45.100 -0.889 0.000 0.885 18 G HN 0.401 nan 8.290 nan 0.000 0.599 19 D N 0.815 121.268 120.400 0.087 0.000 2.419 19 D HA 0.394 5.037 4.640 0.005 0.000 0.236 19 D C 1.362 177.722 176.300 0.099 0.000 1.165 19 D CA 0.702 54.859 54.000 0.261 0.000 0.882 19 D CB 0.805 41.775 40.800 0.284 0.000 1.201 19 D HN 0.632 nan 8.370 nan 0.000 0.443 20 S N 0.004 115.774 115.700 0.116 0.000 2.558 20 S HA 0.367 4.840 4.470 0.005 0.000 0.288 20 S C 1.442 176.079 174.600 0.063 0.000 1.318 20 S CA -0.159 58.080 58.200 0.065 0.000 1.056 20 S CB 0.894 64.136 63.200 0.070 0.000 0.853 20 S HN 0.827 nan 8.310 nan 0.000 0.505 21 G N 0.442 109.267 108.800 0.041 0.000 2.179 21 G HA2 -0.324 3.639 3.960 0.005 0.000 0.260 21 G HA3 -0.324 3.639 3.960 0.005 0.000 0.260 21 G C 0.616 175.547 174.900 0.052 0.000 0.977 21 G CA 0.492 45.618 45.100 0.044 0.000 0.641 21 G HN 1.817 nan 8.290 nan 0.000 0.533 22 V N -2.488 117.458 119.914 0.052 0.000 2.951 22 V HA 0.549 4.672 4.120 0.005 0.000 0.255 22 V C 1.905 178.025 176.094 0.044 0.000 1.088 22 V CA 1.874 64.209 62.300 0.058 0.000 1.109 22 V CB 0.003 31.867 31.823 0.069 0.000 0.724 22 V HN 2.232 nan 8.190 nan 0.000 0.471 23 G N -0.047 108.774 108.800 0.036 0.000 2.151 23 G HA2 -0.178 3.785 3.960 0.005 0.000 0.140 23 G HA3 -0.178 3.785 3.960 0.005 0.000 0.140 23 G C 0.570 175.493 174.900 0.039 0.000 1.020 23 G CA 0.214 45.342 45.100 0.046 0.000 0.688 23 G HN 0.445 nan 8.290 nan 0.000 0.500 24 K N 1.054 121.466 120.400 0.020 0.000 2.009 24 K HA -0.129 4.194 4.320 0.005 0.000 0.210 24 K C 2.899 179.526 176.600 0.046 0.000 1.049 24 K CA 2.053 58.359 56.287 0.031 0.000 0.929 24 K CB -0.290 32.211 32.500 0.002 0.000 0.714 24 K HN 0.598 nan 8.250 nan 0.000 0.440 25 S N 1.231 116.936 115.700 0.009 0.000 2.382 25 S HA -0.116 4.357 4.470 0.005 0.000 0.228 25 S C 1.737 176.321 174.600 -0.026 0.000 1.027 25 S CA 1.132 59.325 58.200 -0.011 0.000 0.991 25 S CB -0.294 62.879 63.200 -0.044 0.000 0.823 25 S HN 0.227 nan 8.310 nan 0.000 0.469 26 N N 1.401 120.074 118.700 -0.046 0.000 2.354 26 N HA 0.164 4.907 4.740 0.005 0.000 0.179 26 N C 1.724 177.301 175.510 0.111 0.000 1.021 26 N CA 0.816 53.838 53.050 -0.046 0.000 0.887 26 N CB -0.330 38.050 38.487 -0.179 0.000 0.974 26 N HN 0.411 nan 8.380 nan 0.000 0.437 27 L N 0.955 122.263 121.223 0.143 0.000 2.046 27 L HA -0.137 4.206 4.340 0.005 0.000 0.208 27 L C 2.463 179.485 176.870 0.253 0.000 1.077 27 L CA 0.839 55.821 54.840 0.237 0.000 0.747 27 L CB -0.384 41.816 42.059 0.235 0.000 0.896 27 L HN 0.150 nan 8.230 nan 0.000 0.432 28 L N -0.464 120.863 121.223 0.174 0.000 2.017 28 L HA -0.236 4.107 4.340 0.005 0.000 0.208 28 L C 2.840 179.727 176.870 0.029 0.000 1.073 28 L CA 1.944 56.847 54.840 0.105 0.000 0.745 28 L CB -0.197 41.903 42.059 0.069 0.000 0.894 28 L HN 0.400 nan 8.230 nan 0.000 0.432 29 S N -0.763 114.944 115.700 0.012 0.000 2.402 29 S HA -0.217 4.256 4.470 0.005 0.000 0.229 29 S C 2.065 176.672 174.600 0.012 0.000 1.021 29 S CA 0.860 59.047 58.200 -0.022 0.000 0.974 29 S CB -0.408 62.763 63.200 -0.048 0.000 0.800 29 S HN 0.427 nan 8.310 nan 0.000 0.484 30 R N 1.166 121.715 120.500 0.083 0.000 2.062 30 R HA 0.052 4.395 4.340 0.005 0.000 0.231 30 R C 1.888 178.227 176.300 0.064 0.000 1.136 30 R CA 1.691 57.856 56.100 0.108 0.000 0.948 30 R CB -1.451 28.959 30.300 0.183 0.000 0.845 30 R HN 0.449 nan 8.270 nan 0.000 0.430 31 F N 0.965 120.850 119.950 -0.109 0.000 2.102 31 F HA -0.157 4.373 4.527 0.006 0.000 0.298 31 F C 2.174 177.835 175.800 -0.232 0.000 1.105 31 F CA 2.346 60.195 58.000 -0.252 0.000 1.239 31 F CB -0.780 37.789 39.000 -0.719 0.000 0.991 31 F HN 0.297 nan 8.300 nan 0.000 0.474 32 T N -2.350 112.041 114.554 -0.271 0.000 2.937 32 T HA 0.030 4.383 4.350 0.005 0.000 0.260 32 T C 1.831 176.381 174.700 -0.251 0.000 1.051 32 T CA 0.922 62.829 62.100 -0.323 0.000 1.141 32 T CB -0.175 68.576 68.868 -0.195 0.000 0.879 32 T HN 0.301 nan 8.240 nan 0.000 0.459 33 R N 0.138 120.536 120.500 -0.169 0.000 2.531 33 R HA 0.241 4.584 4.340 0.005 0.000 0.316 33 R C -0.245 176.001 176.300 -0.090 0.000 0.955 33 R CA 0.251 56.274 56.100 -0.127 0.000 1.120 33 R CB 0.432 30.669 30.300 -0.105 0.000 1.361 33 R HN 0.211 nan 8.270 nan 0.000 0.534 34 D N 2.093 122.444 120.400 -0.082 0.000 2.708 34 D HA -0.184 4.459 4.640 0.005 0.000 0.236 34 D C -1.034 175.268 176.300 0.003 0.000 1.146 34 D CA 1.197 55.175 54.000 -0.036 0.000 0.662 34 D CB -0.632 40.136 40.800 -0.053 0.000 1.059 34 D HN 0.424 nan 8.370 nan 0.000 0.428 35 E N -0.490 119.724 120.200 0.023 0.000 2.312 35 E HA 0.655 5.008 4.350 0.005 0.000 0.267 35 E C -0.752 175.928 176.600 0.133 0.000 0.894 35 E CA -0.981 55.452 56.400 0.056 0.000 0.773 35 E CB 1.826 31.529 29.700 0.005 0.000 1.241 35 E HN 0.114 nan 8.360 nan 0.000 0.432 36 F N 1.246 121.188 119.950 -0.013 0.000 2.578 36 F HA 0.447 4.977 4.527 0.005 0.000 0.311 36 F C -1.388 174.408 175.800 -0.006 0.000 1.094 36 F CA -0.498 57.500 58.000 -0.004 0.000 0.923 36 F CB 1.686 40.687 39.000 0.002 0.000 1.230 36 F HN 0.354 nan 8.300 nan 0.000 0.450 37 N N 4.192 122.521 118.700 -0.619 0.000 2.354 37 N HA 0.677 5.420 4.740 0.005 0.000 0.287 37 N C -0.241 174.981 175.510 -0.480 0.000 1.016 37 N CA -0.565 52.264 53.050 -0.367 0.000 0.871 37 N CB 1.854 40.194 38.487 -0.245 0.000 1.299 37 N HN 0.662 nan 8.380 nan 0.000 0.482 46 V N 1.641 121.632 119.914 0.129 0.000 2.472 46 V HA 0.728 4.851 4.120 0.005 0.000 0.290 46 V C -0.330 175.925 176.094 0.267 0.000 1.037 46 V CA -0.319 62.113 62.300 0.220 0.000 0.908 46 V CB 1.534 33.542 31.823 0.309 0.000 0.985 46 V HN 0.570 nan 8.190 nan 0.000 0.454 47 E N 3.186 123.541 120.200 0.258 0.000 2.369 47 E HA 0.750 5.103 4.350 0.005 0.000 0.270 47 E C -1.307 175.332 176.600 0.065 0.000 0.909 47 E CA -0.588 55.892 56.400 0.134 0.000 0.775 47 E CB 2.139 31.839 29.700 0.000 0.000 1.270 47 E HN 0.451 nan 8.360 nan 0.000 0.445 48 F N 0.553 120.261 119.950 -0.402 0.000 2.613 48 F HA 0.978 5.505 4.527 0.000 0.000 0.314 48 F C -1.255 174.293 175.800 -0.420 0.000 1.075 48 F CA -0.838 56.736 58.000 -0.710 0.000 0.945 48 F CB 1.295 39.287 39.000 -1.679 0.000 1.310 48 F HN 0.537 nan 8.300 nan 0.000 0.467 49 A N 0.966 123.554 122.820 -0.386 0.000 2.594 49 A HA 0.861 5.184 4.320 0.005 0.000 0.291 49 A C -0.891 176.614 177.584 -0.131 0.000 1.105 49 A CA -0.286 51.533 52.037 -0.364 0.000 0.694 49 A CB 1.379 20.215 19.000 -0.273 0.000 1.291 49 A HN 1.389 nan 8.150 nan 0.000 0.410 50 T N -0.923 113.558 114.554 -0.121 0.000 2.916 50 T HA 0.821 5.174 4.350 0.005 0.000 0.292 50 T C -0.752 173.881 174.700 -0.110 0.000 1.055 50 T CA -0.739 61.325 62.100 -0.062 0.000 1.009 50 T CB 1.857 70.712 68.868 -0.022 0.000 1.118 50 T HN 0.875 nan 8.240 nan 0.000 0.497 51 K N 0.877 121.218 120.400 -0.100 0.000 2.557 51 K HA 0.485 4.808 4.320 0.005 0.000 0.257 51 K C -1.483 175.051 176.600 -0.109 0.000 0.933 51 K CA -0.529 55.661 56.287 -0.162 0.000 0.820 51 K CB 2.326 34.615 32.500 -0.351 0.000 1.330 51 K HN 0.716 nan 8.250 nan 0.000 0.432 52 S N 3.580 119.212 115.700 -0.114 0.000 2.525 52 S HA 0.594 5.067 4.470 0.005 0.000 0.290 52 S C -0.234 174.317 174.600 -0.082 0.000 1.152 52 S CA -0.843 57.303 58.200 -0.092 0.000 1.072 52 S CB 0.624 63.783 63.200 -0.068 0.000 1.027 52 S HN 0.529 nan 8.310 nan 0.000 0.500 53 I N 0.608 121.126 120.570 -0.087 0.000 2.957 53 I HA 0.717 4.890 4.170 0.005 0.000 0.310 53 I C -0.888 175.163 176.117 -0.111 0.000 1.063 53 I CA -0.946 60.293 61.300 -0.102 0.000 1.033 53 I CB 1.994 39.879 38.000 -0.191 0.000 1.230 53 I HN 0.527 nan 8.210 nan 0.000 0.447 54 Q N 3.274 123.017 119.800 -0.096 0.000 2.337 54 Q HA 0.603 4.946 4.340 0.005 0.000 0.270 54 Q C -1.760 174.184 176.000 -0.093 0.000 1.043 54 Q CA -0.764 54.989 55.803 -0.084 0.000 0.794 54 Q CB 2.401 31.115 28.738 -0.039 0.000 1.281 54 Q HN 0.800 nan 8.270 nan 0.000 0.446 58 N N -0.348 118.361 118.700 0.014 0.000 2.936 58 N HA -0.166 4.577 4.740 0.005 0.000 0.236 58 N C -1.032 174.492 175.510 0.023 0.000 0.930 58 N CA 1.053 54.115 53.050 0.020 0.000 0.966 58 N CB -0.817 37.691 38.487 0.034 0.000 1.090 58 N HN 0.467 nan 8.380 nan 0.000 0.592 59 K N 0.906 121.306 120.400 -0.001 0.000 2.339 59 K HA 0.288 4.611 4.320 0.005 0.000 0.286 59 K C 0.471 177.028 176.600 -0.072 0.000 1.050 59 K CA -0.048 56.237 56.287 -0.003 0.000 0.956 59 K CB 0.703 33.206 32.500 0.005 0.000 0.990 59 K HN 0.262 nan 8.250 nan 0.000 0.475 60 I N 4.696 125.228 120.570 -0.063 0.000 2.354 60 I HA 0.230 4.403 4.170 0.005 0.000 0.292 60 I C -0.014 176.025 176.117 -0.130 0.000 0.989 60 I CA -0.646 60.597 61.300 -0.095 0.000 1.188 60 I CB 1.030 38.989 38.000 -0.069 0.000 1.342 60 I HN 0.214 nan 8.210 nan 0.000 0.457 61 I N 6.433 126.895 120.570 -0.181 0.000 2.378 61 I HA 0.286 4.459 4.170 0.005 0.000 0.291 61 I C 0.015 175.973 176.117 -0.264 0.000 0.992 61 I CA -0.706 60.413 61.300 -0.302 0.000 1.154 61 I CB 1.524 39.292 38.000 -0.386 0.000 1.315 61 I HN 0.558 nan 8.210 nan 0.000 0.448 62 K N 5.414 125.590 120.400 -0.372 0.000 2.264 62 K HA 0.588 4.911 4.320 0.005 0.000 0.277 62 K C -0.261 176.200 176.600 -0.231 0.000 1.067 62 K CA -0.399 55.676 56.287 -0.353 0.000 0.900 62 K CB 0.928 33.011 32.500 -0.695 0.000 1.124 62 K HN 0.770 nan 8.250 nan 0.000 0.469 63 A N 4.463 127.243 122.820 -0.066 0.000 2.354 63 A HA 0.108 4.431 4.320 0.005 0.000 0.281 63 A C -0.489 177.131 177.584 0.060 0.000 1.174 63 A CA -0.291 51.792 52.037 0.076 0.000 0.828 63 A CB 0.421 19.543 19.000 0.203 0.000 1.099 63 A HN 0.814 nan 8.150 nan 0.000 0.516 64 Q N 3.278 123.138 119.800 0.100 0.000 2.425 64 Q HA 0.545 4.888 4.340 0.005 0.000 0.254 64 Q C -1.531 174.549 176.000 0.133 0.000 1.032 64 Q CA -0.232 55.624 55.803 0.087 0.000 0.798 64 Q CB 0.531 29.328 28.738 0.099 0.000 1.210 64 Q HN 0.733 nan 8.270 nan 0.000 0.491 65 I N 3.501 124.101 120.570 0.049 0.000 2.404 65 I HA 0.443 4.616 4.170 0.005 0.000 0.293 65 I C -0.986 175.132 176.117 0.002 0.000 0.992 65 I CA -0.623 60.758 61.300 0.134 0.000 1.149 65 I CB 1.105 39.211 38.000 0.175 0.000 1.315 65 I HN 0.532 nan 8.210 nan 0.000 0.446 66 W N 4.913 126.284 121.300 0.119 0.000 2.761 66 W HA 0.531 5.194 4.660 0.005 0.000 0.340 66 W C -0.533 176.093 176.519 0.179 0.000 1.072 66 W CA -0.323 57.106 57.345 0.140 0.000 1.215 66 W CB 1.356 30.815 29.460 -0.002 0.000 1.420 66 W HN 0.447 nan 8.180 nan 0.000 0.519 67 D N -0.276 120.387 120.400 0.438 0.000 2.596 67 D HA 0.501 5.144 4.640 0.005 0.000 0.262 67 D C -1.001 175.437 176.300 0.231 0.000 1.210 67 D CA -0.632 53.559 54.000 0.319 0.000 0.873 67 D CB 2.143 43.038 40.800 0.157 0.000 1.408 67 D HN 0.259 nan 8.370 nan 0.000 0.441 68 T N -2.807 111.767 114.554 0.033 0.000 2.932 68 T HA 0.731 5.084 4.350 0.005 0.000 0.289 68 T C 0.184 174.862 174.700 -0.036 0.000 1.039 68 T CA -0.611 61.453 62.100 -0.059 0.000 1.024 68 T CB 1.567 70.266 68.868 -0.282 0.000 1.090 68 T HN 0.706 nan 8.240 nan 0.000 0.496 78 T N -0.173 114.459 114.554 0.131 0.000 2.684 78 T HA -0.170 4.183 4.350 0.005 0.000 0.267 78 T C 2.201 177.097 174.700 0.326 0.000 1.036 78 T CA 2.564 64.823 62.100 0.265 0.000 1.148 78 T CB -0.055 68.956 68.868 0.238 0.000 0.863 78 T HN 0.869 nan 8.240 nan 0.000 0.436 79 S N 0.693 116.499 115.700 0.178 0.000 2.368 79 S HA -0.079 4.395 4.470 0.005 0.000 0.225 79 S C 2.356 177.022 174.600 0.109 0.000 1.030 79 S CA 1.368 59.648 58.200 0.133 0.000 0.999 79 S CB -0.504 62.736 63.200 0.066 0.000 0.844 79 S HN 0.521 nan 8.310 nan 0.000 0.459 80 A N -0.145 122.718 122.820 0.072 0.000 1.930 80 A HA -0.017 4.306 4.320 0.005 0.000 0.217 80 A C 2.006 179.552 177.584 -0.062 0.000 1.175 80 A CA 1.542 53.579 52.037 0.000 0.000 0.627 80 A CB -1.114 17.883 19.000 -0.005 0.000 0.815 80 A HN 0.718 nan 8.150 nan 0.000 0.443 81 Y N -0.788 119.412 120.300 -0.166 0.000 2.181 81 Y HA -0.258 4.295 4.550 0.004 0.000 0.288 81 Y C 2.037 177.678 175.900 -0.432 0.000 1.146 81 Y CA 1.977 59.862 58.100 -0.360 0.000 1.164 81 Y CB -0.445 37.809 38.460 -0.342 0.000 0.982 81 Y HN 0.402 nan 8.280 nan 0.000 0.515 82 Y N -0.160 120.066 120.300 -0.124 0.000 2.420 82 Y HA 0.065 4.619 4.550 0.006 0.000 0.292 82 Y C 1.374 177.165 175.900 -0.181 0.000 1.119 82 Y CA 0.668 58.665 58.100 -0.171 0.000 1.229 82 Y CB -0.329 38.117 38.460 -0.023 0.000 1.026 82 Y HN -0.181 nan 8.280 nan 0.000 0.554 83 R N 0.607 121.093 120.500 -0.022 0.000 2.504 83 R HA 0.093 4.436 4.340 0.005 0.000 0.291 83 R C 1.189 177.430 176.300 -0.098 0.000 0.974 83 R CA 1.191 57.263 56.100 -0.046 0.000 1.077 83 R CB -0.297 29.974 30.300 -0.049 0.000 0.926 83 R HN 0.604 nan 8.270 nan 0.000 0.407 84 G N 2.171 110.938 108.800 -0.055 0.000 2.205 84 G HA2 -0.353 3.610 3.960 0.005 0.000 0.261 84 G HA3 -0.353 3.610 3.960 0.005 0.000 0.261 84 G C 0.158 175.027 174.900 -0.052 0.000 0.980 84 G CA 0.158 45.229 45.100 -0.048 0.000 0.632 84 G HN 0.944 nan 8.290 nan 0.000 0.533 85 A N 0.113 122.887 122.820 -0.077 0.000 2.488 85 A HA 0.617 4.940 4.320 0.005 0.000 0.249 85 A C 1.611 179.172 177.584 -0.037 0.000 1.083 85 A CA 0.867 52.865 52.037 -0.065 0.000 0.768 85 A CB 0.712 19.657 19.000 -0.092 0.000 1.017 85 A HN 1.626 nan 8.150 nan 0.000 0.496 86 V N 0.779 120.666 119.914 -0.046 0.000 3.661 86 V HA 0.559 4.683 4.120 0.005 0.000 0.271 86 V C 0.778 176.810 176.094 -0.103 0.000 1.315 86 V CA 0.670 62.905 62.300 -0.108 0.000 1.072 86 V CB -0.611 31.075 31.823 -0.228 0.000 0.830 86 V HN 1.184 nan 8.190 nan 0.000 0.443 87 G N -0.785 107.992 108.800 -0.039 0.000 2.690 87 G HA2 0.838 4.801 3.960 0.005 0.000 0.291 87 G HA3 0.838 4.801 3.960 0.005 0.000 0.291 87 G C -1.393 173.518 174.900 0.018 0.000 1.403 87 G CA -0.301 44.791 45.100 -0.015 0.000 0.864 87 G HN 0.978 nan 8.290 nan 0.000 0.480 88 A N 0.150 122.979 122.820 0.016 0.000 2.574 88 A HA 0.750 5.073 4.320 0.005 0.000 0.297 88 A C -1.250 176.331 177.584 -0.005 0.000 1.062 88 A CA -0.552 51.504 52.037 0.030 0.000 0.686 88 A CB 1.296 20.346 19.000 0.082 0.000 1.285 88 A HN 0.737 nan 8.150 nan 0.000 0.403 89 L N 2.219 123.425 121.223 -0.029 0.000 2.287 89 L HA 0.436 4.779 4.340 0.005 0.000 0.287 89 L C -0.829 176.040 176.870 -0.001 0.000 1.022 89 L CA -0.460 54.342 54.840 -0.064 0.000 0.814 89 L CB 1.331 43.281 42.059 -0.181 0.000 1.217 89 L HN 0.604 nan 8.230 nan 0.000 0.420 90 L N 4.947 126.198 121.223 0.048 0.000 2.261 90 L HA 0.378 4.721 4.340 0.005 0.000 0.289 90 L C -0.397 176.544 176.870 0.118 0.000 1.059 90 L CA -0.494 54.401 54.840 0.092 0.000 0.816 90 L CB 1.202 43.361 42.059 0.166 0.000 1.191 90 L HN 0.309 nan 8.230 nan 0.000 0.431 91 V N 3.911 123.860 119.914 0.058 0.000 2.459 91 V HA 0.435 4.558 4.120 0.005 0.000 0.295 91 V C -0.395 175.797 176.094 0.164 0.000 1.029 91 V CA -0.710 61.627 62.300 0.062 0.000 0.874 91 V CB 1.172 32.985 31.823 -0.016 0.000 0.985 91 V HN 0.584 nan 8.190 nan 0.000 0.438 92 Y N 1.098 121.475 120.300 0.127 0.000 2.686 92 Y HA 0.840 5.393 4.550 0.005 0.000 0.330 92 Y C -0.668 175.313 175.900 0.135 0.000 1.082 92 Y CA -1.536 56.655 58.100 0.151 0.000 1.158 92 Y CB 1.395 39.995 38.460 0.234 0.000 1.333 92 Y HN 0.499 nan 8.280 nan 0.000 0.519 93 D N 1.455 122.022 120.400 0.278 0.000 2.349 93 D HA 0.177 4.820 4.640 0.005 0.000 0.232 93 D C 0.797 177.254 176.300 0.263 0.000 1.071 93 D CA -0.657 53.430 54.000 0.146 0.000 0.832 93 D CB 1.256 42.139 40.800 0.139 0.000 1.086 93 D HN 0.791 nan 8.370 nan 0.000 0.504 94 I N 1.472 122.121 120.570 0.132 0.000 2.850 94 I HA -0.107 4.066 4.170 0.005 0.000 0.266 94 I C 1.348 177.541 176.117 0.126 0.000 1.257 94 I CA 1.312 62.739 61.300 0.212 0.000 1.465 94 I CB -0.403 37.668 38.000 0.118 0.000 1.091 94 I HN 0.314 nan 8.210 nan 0.000 0.467 95 T N -2.532 112.075 114.554 0.088 0.000 3.081 95 T HA 0.225 4.578 4.350 0.005 0.000 0.250 95 T C 0.692 175.424 174.700 0.053 0.000 1.100 95 T CA -0.185 61.939 62.100 0.040 0.000 1.038 95 T CB -0.037 68.833 68.868 0.005 0.000 0.962 95 T HN 0.282 nan 8.240 nan 0.000 0.516 96 K N 1.581 122.042 120.400 0.101 0.000 2.572 96 K HA 0.314 4.637 4.320 0.005 0.000 0.244 96 K C 0.515 177.184 176.600 0.114 0.000 0.965 96 K CA -0.417 55.928 56.287 0.096 0.000 0.943 96 K CB 1.937 34.504 32.500 0.110 0.000 1.154 96 K HN 0.047 nan 8.250 nan 0.000 0.447 97 K N 1.852 122.293 120.400 0.069 0.000 2.063 97 K HA -0.228 4.095 4.320 0.005 0.000 0.208 97 K C 1.448 178.102 176.600 0.089 0.000 1.048 97 K CA 1.656 57.980 56.287 0.062 0.000 0.928 97 K CB 0.150 32.665 32.500 0.025 0.000 0.713 97 K HN 0.328 nan 8.250 nan 0.000 0.442 98 N N 0.681 119.424 118.700 0.073 0.000 2.149 98 N HA -0.159 4.584 4.740 0.005 0.000 0.188 98 N C 1.700 177.264 175.510 0.091 0.000 1.019 98 N CA 1.870 54.957 53.050 0.062 0.000 0.857 98 N CB -0.289 38.231 38.487 0.054 0.000 0.997 98 N HN 0.327 nan 8.380 nan 0.000 0.426 99 S N -0.973 114.815 115.700 0.147 0.000 2.382 99 S HA -0.155 4.318 4.470 0.005 0.000 0.228 99 S C 2.034 176.754 174.600 0.201 0.000 1.027 99 S CA 0.785 59.112 58.200 0.213 0.000 0.991 99 S CB -0.839 62.520 63.200 0.265 0.000 0.823 99 S HN 0.406 nan 8.310 nan 0.000 0.469 100 F N 2.436 122.347 119.950 -0.063 0.000 2.187 100 F HA 0.180 4.709 4.527 0.005 0.000 0.295 100 F C 2.301 177.924 175.800 -0.295 0.000 1.091 100 F CA 1.237 59.022 58.000 -0.359 0.000 1.308 100 F CB -0.314 38.328 39.000 -0.598 0.000 1.030 100 F HN 0.175 nan 8.300 nan 0.000 0.487 101 E N 0.073 120.180 120.200 -0.156 0.000 2.085 101 E HA -0.232 4.121 4.350 0.005 0.000 0.194 101 E C 1.513 177.963 176.600 -0.250 0.000 0.994 101 E CA 1.234 57.491 56.400 -0.238 0.000 0.801 101 E CB -0.335 29.313 29.700 -0.086 0.000 0.743 101 E HN 0.399 nan 8.360 nan 0.000 0.453 102 N N 0.785 119.410 118.700 -0.125 0.000 2.550 102 N HA -0.071 4.672 4.740 0.005 0.000 0.186 102 N C 1.511 176.996 175.510 -0.041 0.000 1.110 102 N CA 0.412 53.404 53.050 -0.097 0.000 0.912 102 N CB 0.027 38.517 38.487 0.005 0.000 0.968 102 N HN 0.185 nan 8.380 nan 0.000 0.448 103 I N 1.570 122.096 120.570 -0.074 0.000 2.264 103 I HA -0.210 3.963 4.170 0.005 0.000 0.248 103 I C 1.910 178.043 176.117 0.026 0.000 1.111 103 I CA 1.062 62.379 61.300 0.029 0.000 1.382 103 I CB -0.769 37.110 38.000 -0.203 0.000 1.060 103 I HN 0.238 nan 8.210 nan 0.000 0.418 104 E N 1.104 121.229 120.200 -0.125 0.000 2.085 104 E HA -0.260 4.093 4.350 0.005 0.000 0.194 104 E C 2.412 178.993 176.600 -0.032 0.000 0.994 104 E CA 2.054 58.437 56.400 -0.028 0.000 0.801 104 E CB -0.185 29.458 29.700 -0.095 0.000 0.743 104 E HN 0.612 nan 8.360 nan 0.000 0.453 105 K N 0.885 121.208 120.400 -0.129 0.000 2.057 105 K HA -0.165 4.159 4.320 0.005 0.000 0.206 105 K C 1.548 178.048 176.600 -0.167 0.000 1.050 105 K CA 1.427 57.581 56.287 -0.222 0.000 0.935 105 K CB -1.494 30.755 32.500 -0.418 0.000 0.715 105 K HN 0.271 nan 8.250 nan 0.000 0.439 106 W N -0.233 121.075 121.300 0.012 0.000 2.363 106 W HA -0.027 4.636 4.660 0.006 0.000 0.296 106 W C 1.991 178.538 176.519 0.047 0.000 1.212 106 W CA 0.361 57.736 57.345 0.051 0.000 1.260 106 W CB -0.277 29.229 29.460 0.076 0.000 1.131 106 W HN 0.269 nan 8.180 nan 0.000 0.530 107 L N 1.491 122.867 121.223 0.256 0.000 2.046 107 L HA -0.189 4.154 4.340 0.005 0.000 0.208 107 L C 2.400 179.311 176.870 0.067 0.000 1.077 107 L CA 1.970 56.900 54.840 0.151 0.000 0.747 107 L CB -1.161 40.977 42.059 0.131 0.000 0.896 107 L HN -0.148 nan 8.230 nan 0.000 0.432 108 K N 0.126 120.547 120.400 0.033 0.000 2.009 108 K HA -0.241 4.082 4.320 0.005 0.000 0.210 108 K C 2.153 178.728 176.600 -0.041 0.000 1.049 108 K CA 2.072 58.348 56.287 -0.018 0.000 0.929 108 K CB -0.512 31.962 32.500 -0.044 0.000 0.714 108 K HN 0.482 nan 8.250 nan 0.000 0.440 109 E N -0.320 119.868 120.200 -0.020 0.000 2.085 109 E HA -0.210 4.143 4.350 0.005 0.000 0.194 109 E C 1.915 178.378 176.600 -0.229 0.000 0.994 109 E CA 1.313 57.681 56.400 -0.054 0.000 0.801 109 E CB -0.151 29.605 29.700 0.094 0.000 0.743 109 E HN 0.258 nan 8.360 nan 0.000 0.453 110 L N 1.313 122.444 121.223 -0.153 0.000 2.017 110 L HA -0.180 4.163 4.340 0.005 0.000 0.208 110 L C 2.328 179.073 176.870 -0.208 0.000 1.073 110 L CA 1.687 56.372 54.840 -0.259 0.000 0.745 110 L CB -0.425 41.656 42.059 0.037 0.000 0.894 110 L HN 0.020 nan 8.230 nan 0.000 0.432 111 R N -0.007 120.430 120.500 -0.104 0.000 2.096 111 R HA -0.123 4.221 4.340 0.005 0.000 0.235 111 R C 1.840 178.080 176.300 -0.100 0.000 1.127 111 R CA 1.362 57.414 56.100 -0.081 0.000 0.968 111 R CB -1.213 29.057 30.300 -0.050 0.000 0.861 111 R HN 0.459 nan 8.270 nan 0.000 0.440 112 D N 0.019 120.347 120.400 -0.121 0.000 2.264 112 D HA -0.054 4.589 4.640 0.005 0.000 0.208 112 D C 0.963 177.186 176.300 -0.128 0.000 0.966 112 D CA 0.856 54.791 54.000 -0.108 0.000 0.864 112 D CB 0.030 40.772 40.800 -0.097 0.000 0.933 112 D HN 0.257 nan 8.370 nan 0.000 0.499 113 N N -0.794 117.778 118.700 -0.214 0.000 2.168 113 N HA 0.176 4.919 4.740 0.005 0.000 0.216 113 N C 0.005 175.435 175.510 -0.133 0.000 1.259 113 N CA -0.021 52.905 53.050 -0.206 0.000 0.902 113 N CB 1.684 39.948 38.487 -0.373 0.000 1.079 113 N HN -0.021 nan 8.380 nan 0.000 0.507 114 A N 0.738 123.478 122.820 -0.135 0.000 2.299 114 A HA 0.394 4.717 4.320 0.005 0.000 0.332 114 A C -0.534 177.034 177.584 -0.028 0.000 1.131 114 A CA -0.442 51.576 52.037 -0.031 0.000 0.844 114 A CB 1.013 20.016 19.000 0.005 0.000 1.251 114 A HN 0.112 nan 8.150 nan 0.000 0.486 115 D N 0.138 120.530 120.400 -0.014 0.000 2.472 115 D HA 0.134 4.777 4.640 0.005 0.000 0.237 115 D C 1.552 177.834 176.300 -0.030 0.000 1.141 115 D CA 0.915 54.901 54.000 -0.024 0.000 0.875 115 D CB 0.814 41.597 40.800 -0.028 0.000 1.192 115 D HN 0.501 nan 8.370 nan 0.000 0.450 116 S N 2.748 118.428 115.700 -0.033 0.000 2.419 116 S HA -0.165 4.308 4.470 0.005 0.000 0.233 116 S C 1.139 175.716 174.600 -0.038 0.000 1.016 116 S CA 0.578 58.758 58.200 -0.034 0.000 0.974 116 S CB -0.115 63.066 63.200 -0.032 0.000 0.786 116 S HN 0.551 nan 8.310 nan 0.000 0.492 117 N N 1.069 119.743 118.700 -0.044 0.000 2.268 117 N HA 0.322 5.065 4.740 0.005 0.000 0.204 117 N C 0.077 175.550 175.510 -0.062 0.000 1.124 117 N CA -0.124 52.894 53.050 -0.054 0.000 0.838 117 N CB 0.029 38.478 38.487 -0.062 0.000 0.994 117 N HN 0.542 nan 8.380 nan 0.000 0.489 118 I N 1.517 122.058 120.570 -0.049 0.000 2.775 118 I HA -0.103 4.070 4.170 0.005 0.000 0.290 118 I C -0.245 175.846 176.117 -0.043 0.000 1.203 118 I CA 0.085 61.358 61.300 -0.045 0.000 1.433 118 I CB 0.672 38.663 38.000 -0.014 0.000 1.354 118 I HN -0.272 nan 8.210 nan 0.000 0.579 119 V N 8.863 128.745 119.914 -0.053 0.000 2.432 119 V HA 0.348 4.471 4.120 0.005 0.000 0.275 119 V C 0.210 176.292 176.094 -0.020 0.000 1.043 119 V CA -0.272 62.002 62.300 -0.042 0.000 0.925 119 V CB 1.070 32.858 31.823 -0.058 0.000 0.985 119 V HN 0.460 nan 8.190 nan 0.000 0.466 120 I N 5.731 126.296 120.570 -0.009 0.000 2.465 120 I HA 0.536 4.710 4.170 0.005 0.000 0.291 120 I C -0.707 175.416 176.117 0.011 0.000 1.014 120 I CA -0.554 60.751 61.300 0.008 0.000 1.093 120 I CB 2.088 40.102 38.000 0.023 0.000 1.267 120 I HN 0.427 nan 8.210 nan 0.000 0.431 121 L N 6.189 127.417 121.223 0.010 0.000 2.385 121 L HA 0.523 4.866 4.340 0.005 0.000 0.273 121 L C -1.070 175.844 176.870 0.074 0.000 0.990 121 L CA -0.825 54.030 54.840 0.024 0.000 0.821 121 L CB 1.984 44.022 42.059 -0.035 0.000 1.279 121 L HN 0.455 nan 8.230 nan 0.000 0.412 122 L N 5.712 127.036 121.223 0.168 0.000 2.319 122 L HA 0.499 4.842 4.340 0.005 0.000 0.280 122 L C -0.945 176.122 176.870 0.328 0.000 1.099 122 L CA 0.249 55.269 54.840 0.299 0.000 0.828 122 L CB 1.243 43.550 42.059 0.414 0.000 1.150 122 L HN 0.346 nan 8.230 nan 0.000 0.442 123 V N 4.710 124.761 119.914 0.228 0.000 2.487 123 V HA 0.603 4.726 4.120 0.005 0.000 0.298 123 V C 0.492 176.518 176.094 -0.114 0.000 1.028 123 V CA -0.488 61.848 62.300 0.060 0.000 0.860 123 V CB 1.477 33.258 31.823 -0.071 0.000 0.991 123 V HN 0.891 nan 8.190 nan 0.000 0.427 124 G N 2.838 111.514 108.800 -0.206 0.000 2.428 124 G HA2 0.415 4.378 3.960 0.005 0.000 0.320 124 G HA3 0.415 4.378 3.960 0.005 0.000 0.320 124 G C -0.402 174.286 174.900 -0.354 0.000 1.098 124 G CA -0.306 44.346 45.100 -0.747 0.000 0.984 124 G HN 0.616 nan 8.290 nan 0.000 0.444 125 N N 1.209 119.724 118.700 -0.308 0.000 2.458 125 N HA 0.323 5.066 4.740 0.005 0.000 0.271 125 N C 0.607 176.078 175.510 -0.065 0.000 1.210 125 N CA -0.509 52.467 53.050 -0.123 0.000 0.978 125 N CB 0.531 38.983 38.487 -0.058 0.000 1.206 125 N HN 0.500 nan 8.380 nan 0.000 0.536 126 K N -1.120 119.271 120.400 -0.015 0.000 3.218 126 K HA -0.163 4.160 4.320 0.005 0.000 0.276 126 K C 0.508 177.108 176.600 -0.001 0.000 1.173 126 K CA 0.739 57.031 56.287 0.008 0.000 0.812 126 K CB -2.351 30.166 32.500 0.027 0.000 1.275 126 K HN 0.645 nan 8.250 nan 0.000 0.504 127 S N 0.573 116.264 115.700 -0.015 0.000 2.442 127 S HA -0.179 4.294 4.470 0.005 0.000 0.236 127 S C 1.521 176.123 174.600 0.003 0.000 1.007 127 S CA 1.370 59.565 58.200 -0.009 0.000 0.965 127 S CB -0.194 62.991 63.200 -0.026 0.000 0.773 127 S HN 0.514 nan 8.310 nan 0.000 0.504 128 D N 1.652 122.050 120.400 -0.002 0.000 2.309 128 D HA -0.123 4.520 4.640 0.005 0.000 0.212 128 D C 0.900 177.226 176.300 0.043 0.000 0.968 128 D CA 0.535 54.539 54.000 0.006 0.000 0.882 128 D CB -0.376 40.412 40.800 -0.019 0.000 0.918 128 D HN 0.465 nan 8.370 nan 0.000 0.503 129 L N 1.164 122.413 121.223 0.044 0.000 2.583 129 L HA 0.165 4.508 4.340 0.005 0.000 0.239 129 L C 1.632 178.538 176.870 0.061 0.000 1.347 129 L CA -0.368 54.509 54.840 0.062 0.000 1.246 129 L CB 0.065 42.126 42.059 0.003 0.000 1.496 129 L HN -0.157 nan 8.230 nan 0.000 0.413 130 K N 0.181 120.665 120.400 0.140 0.000 2.063 130 K HA -0.196 4.127 4.320 0.005 0.000 0.208 130 K C 1.875 178.548 176.600 0.122 0.000 1.048 130 K CA 1.540 57.894 56.287 0.112 0.000 0.928 130 K CB -0.141 32.421 32.500 0.103 0.000 0.713 130 K HN 0.635 nan 8.250 nan 0.000 0.442 131 H N 0.056 119.130 119.070 0.007 0.000 2.551 131 H HA 0.074 4.633 4.556 0.005 0.000 0.266 131 H C 1.268 176.603 175.328 0.011 0.000 0.977 131 H CA 0.479 56.531 56.048 0.008 0.000 1.163 131 H CB -0.143 29.622 29.762 0.006 0.000 1.381 131 H HN 0.150 nan 8.280 nan 0.000 0.581 132 L N 0.632 121.629 121.223 -0.377 0.000 2.728 132 L HA 0.233 4.576 4.340 0.005 0.000 0.238 132 L C 1.094 177.899 176.870 -0.109 0.000 1.143 132 L CA -0.315 54.353 54.840 -0.287 0.000 0.937 132 L CB 0.284 42.133 42.059 -0.350 0.000 1.225 132 L HN -0.002 nan 8.230 nan 0.000 0.507 133 R N 1.450 121.916 120.500 -0.057 0.000 2.522 133 R HA 0.082 4.425 4.340 0.005 0.000 0.284 133 R C 0.898 177.186 176.300 -0.019 0.000 1.032 133 R CA 0.278 56.368 56.100 -0.016 0.000 1.049 133 R CB 1.074 31.378 30.300 0.006 0.000 0.956 133 R HN 0.115 nan 8.270 nan 0.000 0.422 134 V N 2.808 122.713 119.914 -0.015 0.000 3.612 134 V HA 0.317 4.440 4.120 0.005 0.000 0.268 134 V C 0.327 176.377 176.094 -0.074 0.000 1.365 134 V CA -0.118 62.162 62.300 -0.033 0.000 1.044 134 V CB 0.544 32.354 31.823 -0.023 0.000 0.820 134 V HN 0.455 nan 8.190 nan 0.000 0.444 135 I N 3.292 123.814 120.570 -0.081 0.000 2.330 135 I HA 0.522 4.695 4.170 0.005 0.000 0.289 135 I C -0.623 175.419 176.117 -0.125 0.000 1.001 135 I CA -0.268 60.904 61.300 -0.212 0.000 1.193 135 I CB 0.864 38.674 38.000 -0.316 0.000 1.345 135 I HN 0.230 nan 8.210 nan 0.000 0.461 136 N N 4.692 123.304 118.700 -0.146 0.000 2.529 136 N HA 0.053 4.796 4.740 0.005 0.000 0.278 136 N C 0.889 176.376 175.510 -0.039 0.000 1.146 136 N CA -0.231 52.783 53.050 -0.059 0.000 0.980 136 N CB 1.492 39.949 38.487 -0.051 0.000 1.124 136 N HN 0.567 nan 8.380 nan 0.000 0.458 137 D N 0.771 121.212 120.400 0.069 0.000 2.178 137 D HA -0.197 4.446 4.640 0.005 0.000 0.201 137 D C 1.123 177.497 176.300 0.123 0.000 0.980 137 D CA 1.080 55.198 54.000 0.196 0.000 0.842 137 D CB -0.051 40.918 40.800 0.280 0.000 0.948 137 D HN 0.528 nan 8.370 nan 0.000 0.472 138 N N 0.977 119.712 118.700 0.058 0.000 2.223 138 N HA -0.200 4.543 4.740 0.005 0.000 0.185 138 N C 0.938 176.445 175.510 -0.005 0.000 1.016 138 N CA 1.447 54.520 53.050 0.040 0.000 0.863 138 N CB -0.474 38.031 38.487 0.030 0.000 0.983 138 N HN 0.213 nan 8.380 nan 0.000 0.429 139 D N 1.147 121.511 120.400 -0.061 0.000 2.149 139 D HA 0.032 4.675 4.640 0.005 0.000 0.201 139 D C 1.962 178.208 176.300 -0.090 0.000 0.972 139 D CA 1.420 55.370 54.000 -0.085 0.000 0.835 139 D CB -0.312 40.393 40.800 -0.160 0.000 0.966 139 D HN 0.432 nan 8.370 nan 0.000 0.476 140 A N 0.575 123.234 122.820 -0.268 0.000 1.898 140 A HA -0.145 4.178 4.320 0.005 0.000 0.216 140 A C 2.373 179.745 177.584 -0.354 0.000 1.181 140 A CA 1.941 53.751 52.037 -0.378 0.000 0.620 140 A CB -0.909 17.563 19.000 -0.881 0.000 0.819 140 A HN 0.178 nan 8.150 nan 0.000 0.442 141 T N -0.027 114.384 114.554 -0.238 0.000 2.746 141 T HA -0.188 4.165 4.350 0.005 0.000 0.267 141 T C 2.066 176.790 174.700 0.040 0.000 1.039 141 T CA 1.670 63.783 62.100 0.022 0.000 1.142 141 T CB -0.276 68.695 68.868 0.172 0.000 0.866 141 T HN 0.575 nan 8.240 nan 0.000 0.444 142 Q N -0.492 119.333 119.800 0.042 0.000 2.061 142 Q HA -0.179 4.164 4.340 0.005 0.000 0.204 142 Q C 2.121 178.169 176.000 0.080 0.000 0.984 142 Q CA 1.837 57.675 55.803 0.058 0.000 0.846 142 Q CB -0.321 28.454 28.738 0.062 0.000 0.902 142 Q HN 0.624 nan 8.270 nan 0.000 0.421 143 Y N 0.694 120.994 120.300 0.000 0.000 2.145 143 Y HA -0.242 4.311 4.550 0.005 0.000 0.286 143 Y C 2.173 178.063 175.900 -0.017 0.000 1.145 143 Y CA 1.395 59.489 58.100 -0.009 0.000 1.148 143 Y CB -0.611 37.852 38.460 0.005 0.000 0.981 143 Y HN 0.097 nan 8.280 nan 0.000 0.507 144 A N 0.166 122.925 122.820 -0.100 0.000 1.892 144 A HA -0.236 4.087 4.320 0.005 0.000 0.218 144 A C 2.287 179.797 177.584 -0.122 0.000 1.188 144 A CA 2.449 54.414 52.037 -0.121 0.000 0.631 144 A CB -0.960 18.082 19.000 0.070 0.000 0.822 144 A HN 0.372 nan 8.150 nan 0.000 0.447 145 K N -0.252 120.114 120.400 -0.056 0.000 2.057 145 K HA -0.092 4.231 4.320 0.005 0.000 0.207 145 K C 2.287 178.840 176.600 -0.079 0.000 1.049 145 K CA 1.404 57.667 56.287 -0.039 0.000 0.931 145 K CB -0.501 31.998 32.500 -0.002 0.000 0.714 145 K HN 0.657 nan 8.250 nan 0.000 0.440 146 K N 0.737 121.071 120.400 -0.109 0.000 2.074 146 K HA -0.173 4.151 4.320 0.005 0.000 0.209 146 K C 1.437 177.931 176.600 -0.178 0.000 1.048 146 K CA 1.668 57.880 56.287 -0.124 0.000 0.926 146 K CB -0.040 32.396 32.500 -0.107 0.000 0.713 146 K HN 0.184 nan 8.250 nan 0.000 0.444 147 E N 0.920 120.941 120.200 -0.298 0.000 2.489 147 E HA -0.010 4.343 4.350 0.005 0.000 0.193 147 E C -0.270 176.237 176.600 -0.155 0.000 1.057 147 E CA 0.091 56.329 56.400 -0.270 0.000 0.866 147 E CB 0.308 29.744 29.700 -0.439 0.000 0.916 147 E HN 0.181 nan 8.360 nan 0.000 0.500 148 K N 0.003 120.333 120.400 -0.117 0.000 3.162 148 K HA -0.186 4.137 4.320 0.005 0.000 0.268 148 K C -0.247 176.325 176.600 -0.046 0.000 1.062 148 K CA 0.552 56.801 56.287 -0.064 0.000 0.769 148 K CB -2.593 29.875 32.500 -0.052 0.000 1.274 148 K HN 0.203 nan 8.250 nan 0.000 0.478 149 L N -0.563 120.634 121.223 -0.043 0.000 2.341 149 L HA 0.715 5.058 4.340 0.005 0.000 0.267 149 L C 0.742 177.641 176.870 0.049 0.000 1.009 149 L CA -1.214 53.625 54.840 -0.001 0.000 0.819 149 L CB 1.873 43.932 42.059 -0.001 0.000 1.323 149 L HN 0.173 nan 8.230 nan 0.000 0.425 150 A N 1.394 124.253 122.820 0.065 0.000 2.351 150 A HA 0.557 4.880 4.320 0.005 0.000 0.257 150 A C -1.048 176.653 177.584 0.196 0.000 1.087 150 A CA 0.061 52.159 52.037 0.101 0.000 0.798 150 A CB 0.385 19.416 19.000 0.052 0.000 1.033 150 A HN 0.524 nan 8.150 nan 0.000 0.488 151 F N 1.905 121.882 119.950 0.046 0.000 2.547 151 F HA 0.750 5.280 4.527 0.005 0.000 0.316 151 F C -1.049 174.781 175.800 0.050 0.000 1.121 151 F CA -1.291 56.755 58.000 0.077 0.000 0.911 151 F CB 1.203 40.281 39.000 0.130 0.000 1.179 151 F HN 0.420 nan 8.300 nan 0.000 0.443 152 I N 4.797 125.000 120.570 -0.612 0.000 2.619 152 I HA 0.306 4.479 4.170 0.005 0.000 0.292 152 I C -0.968 174.760 176.117 -0.649 0.000 1.100 152 I CA -0.786 60.135 61.300 -0.631 0.000 1.043 152 I CB 2.471 40.306 38.000 -0.275 0.000 1.239 152 I HN 0.543 nan 8.210 nan 0.000 0.420 153 E N 3.544 123.411 120.200 -0.555 0.000 2.249 153 E HA 0.480 4.833 4.350 0.005 0.000 0.280 153 E C -0.623 175.871 176.600 -0.176 0.000 1.016 153 E CA -0.455 55.772 56.400 -0.288 0.000 0.830 153 E CB 1.852 31.445 29.700 -0.179 0.000 1.081 153 E HN 0.653 nan 8.360 nan 0.000 0.395 154 T N -1.058 113.420 114.554 -0.126 0.000 2.916 154 T HA 0.522 4.875 4.350 0.005 0.000 0.292 154 T C -0.426 174.248 174.700 -0.044 0.000 1.064 154 T CA -0.959 61.096 62.100 -0.075 0.000 1.011 154 T CB 1.782 70.615 68.868 -0.058 0.000 1.152 154 T HN 0.216 nan 8.240 nan 0.000 0.510 155 S N -0.148 115.540 115.700 -0.021 0.000 2.745 155 S HA 0.577 5.051 4.470 0.005 0.000 0.283 155 S C 1.179 175.788 174.600 0.015 0.000 1.170 155 S CA -0.214 57.979 58.200 -0.011 0.000 1.119 155 S CB 0.333 63.510 63.200 -0.037 0.000 1.035 155 S HN 1.083 nan 8.310 nan 0.000 0.483 156 A N 4.638 127.508 122.820 0.082 0.000 1.972 156 A HA 0.003 4.326 4.320 0.005 0.000 0.219 156 A C 1.874 179.497 177.584 0.065 0.000 1.169 156 A CA 1.401 53.545 52.037 0.178 0.000 0.635 156 A CB -0.564 18.628 19.000 0.321 0.000 0.810 156 A HN 0.832 nan 8.150 nan 0.000 0.446 157 L N 0.198 121.297 121.223 -0.207 0.000 2.005 157 L HA -0.096 4.247 4.340 0.005 0.000 0.207 157 L C 1.850 178.460 176.870 -0.434 0.000 1.072 157 L CA 2.378 56.729 54.840 -0.814 0.000 0.744 157 L CB -0.575 41.079 42.059 -0.675 0.000 0.895 157 L HN 0.495 nan 8.230 nan 0.000 0.433 158 E N -0.684 119.385 120.200 -0.218 0.000 2.479 158 E HA 0.234 4.587 4.350 0.005 0.000 0.193 158 E C 1.223 177.779 176.600 -0.073 0.000 1.049 158 E CA 0.518 56.839 56.400 -0.133 0.000 0.870 158 E CB 0.116 29.759 29.700 -0.096 0.000 0.944 158 E HN 0.541 nan 8.360 nan 0.000 0.492 159 A N 0.961 123.753 122.820 -0.046 0.000 3.396 159 A HA -0.191 4.133 4.320 0.005 0.000 0.267 159 A C 0.927 178.516 177.584 0.007 0.000 1.139 159 A CA 1.266 53.306 52.037 0.004 0.000 1.115 159 A CB -2.312 16.690 19.000 0.004 0.000 1.133 159 A HN 0.274 nan 8.150 nan 0.000 0.920 160 T N 1.481 116.026 114.554 -0.015 0.000 2.778 160 T HA 0.330 4.684 4.350 0.005 0.000 0.282 160 T C 1.016 175.704 174.700 -0.019 0.000 0.983 160 T CA 0.860 62.948 62.100 -0.021 0.000 1.193 160 T CB -0.063 68.785 68.868 -0.032 0.000 0.938 160 T HN 0.851 nan 8.240 nan 0.000 0.523 161 N N 1.176 119.864 118.700 -0.021 0.000 2.878 161 N HA -0.170 4.573 4.740 0.005 0.000 0.247 161 N C 1.069 176.573 175.510 -0.010 0.000 1.021 161 N CA 0.833 53.863 53.050 -0.033 0.000 0.873 161 N CB -1.643 36.802 38.487 -0.069 0.000 1.128 161 N HN 0.465 nan 8.380 nan 0.000 0.571 162 V N 0.610 120.551 119.914 0.044 0.000 2.323 162 V HA -0.175 3.948 4.120 0.005 0.000 0.244 162 V C 2.343 178.548 176.094 0.184 0.000 1.041 162 V CA 2.329 64.712 62.300 0.139 0.000 1.025 162 V CB -0.287 31.657 31.823 0.201 0.000 0.656 162 V HN 0.444 nan 8.190 nan 0.000 0.451 163 E N 0.050 120.323 120.200 0.122 0.000 2.077 163 E HA -0.268 4.085 4.350 0.005 0.000 0.193 163 E C 2.216 178.754 176.600 -0.104 0.000 0.989 163 E CA 1.506 57.912 56.400 0.010 0.000 0.800 163 E CB -0.155 29.471 29.700 -0.124 0.000 0.746 163 E HN 0.413 nan 8.360 nan 0.000 0.452 164 L N 1.036 122.225 121.223 -0.057 0.000 2.013 164 L HA -0.192 4.151 4.340 0.005 0.000 0.212 164 L C 2.318 179.176 176.870 -0.020 0.000 1.073 164 L CA 2.413 57.234 54.840 -0.033 0.000 0.753 164 L CB -0.772 41.264 42.059 -0.037 0.000 0.890 164 L HN 0.219 nan 8.230 nan 0.000 0.432 165 A N -1.249 121.533 122.820 -0.064 0.000 1.877 165 A HA -0.192 4.131 4.320 0.005 0.000 0.216 165 A C 2.128 179.594 177.584 -0.197 0.000 1.186 165 A CA 1.913 53.858 52.037 -0.153 0.000 0.620 165 A CB -1.096 17.757 19.000 -0.244 0.000 0.822 165 A HN 0.447 nan 8.150 nan 0.000 0.443 166 F N -0.315 119.501 119.950 -0.224 0.000 2.146 166 F HA -0.111 4.420 4.527 0.007 0.000 0.298 166 F C 2.462 178.230 175.800 -0.053 0.000 1.096 166 F CA 1.798 59.588 58.000 -0.350 0.000 1.275 166 F CB -0.607 37.695 39.000 -1.164 0.000 1.008 166 F HN 0.378 nan 8.300 nan 0.000 0.480 167 H N -1.523 117.585 119.070 0.064 0.000 2.389 167 H HA -0.186 4.373 4.556 0.005 0.000 0.299 167 H C 2.128 177.496 175.328 0.065 0.000 1.081 167 H CA 1.000 57.108 56.048 0.100 0.000 1.345 167 H CB -0.024 29.810 29.762 0.120 0.000 1.393 167 H HN 0.182 nan 8.280 nan 0.000 0.520 168 Q N 1.375 121.263 119.800 0.148 0.000 2.061 168 Q HA -0.147 4.196 4.340 0.005 0.000 0.204 168 Q C 2.316 178.352 176.000 0.059 0.000 0.984 168 Q CA 1.230 57.079 55.803 0.076 0.000 0.846 168 Q CB -0.421 28.333 28.738 0.026 0.000 0.902 168 Q HN 0.342 nan 8.270 nan 0.000 0.421 169 L N -0.304 120.938 121.223 0.033 0.000 1.994 169 L HA -0.112 4.231 4.340 0.005 0.000 0.208 169 L C 2.104 179.023 176.870 0.083 0.000 1.071 169 L CA 1.791 56.645 54.840 0.023 0.000 0.745 169 L CB -0.727 41.313 42.059 -0.031 0.000 0.892 169 L HN 0.405 nan 8.230 nan 0.000 0.431 170 L N -0.680 120.629 121.223 0.144 0.000 2.083 170 L HA -0.234 4.109 4.340 0.005 0.000 0.209 170 L C 2.325 179.336 176.870 0.235 0.000 1.083 170 L CA 1.851 56.831 54.840 0.233 0.000 0.752 170 L CB -0.701 41.482 42.059 0.206 0.000 0.899 170 L HN 0.466 nan 8.230 nan 0.000 0.433 171 N N -0.452 118.341 118.700 0.155 0.000 2.216 171 N HA -0.222 4.521 4.740 0.005 0.000 0.183 171 N C 1.868 177.485 175.510 0.178 0.000 1.017 171 N CA 0.561 53.712 53.050 0.167 0.000 0.861 171 N CB 0.218 38.773 38.487 0.113 0.000 0.986 171 N HN 0.166 nan 8.380 nan 0.000 0.428 172 E N 0.938 121.202 120.200 0.106 0.000 2.106 172 E HA -0.062 4.291 4.350 0.005 0.000 0.192 172 E C 1.702 178.308 176.600 0.009 0.000 0.984 172 E CA 0.921 57.353 56.400 0.053 0.000 0.806 172 E CB -0.140 29.574 29.700 0.023 0.000 0.750 172 E HN 0.421 nan 8.360 nan 0.000 0.458 173 I N -0.105 120.455 120.570 -0.017 0.000 2.226 173 I HA -0.272 3.901 4.170 0.005 0.000 0.245 173 I C 2.096 178.108 176.117 -0.176 0.000 1.100 173 I CA 1.333 62.510 61.300 -0.204 0.000 1.374 173 I CB -0.408 37.320 38.000 -0.453 0.000 1.057 173 I HN 0.196 nan 8.210 nan 0.000 0.413 174 Y N 2.389 122.684 120.300 -0.008 0.000 2.128 174 Y HA -0.304 4.249 4.550 0.005 0.000 0.284 174 Y C 2.399 178.292 175.900 -0.011 0.000 1.154 174 Y CA 1.802 59.959 58.100 0.095 0.000 1.149 174 Y CB -0.396 38.181 38.460 0.194 0.000 0.976 174 Y HN 0.196 nan 8.280 nan 0.000 0.505 175 N N -0.101 118.585 118.700 -0.024 0.000 2.084 175 N HA -0.177 4.566 4.740 0.005 0.000 0.190 175 N C 2.019 177.442 175.510 -0.145 0.000 1.030 175 N CA 1.764 54.748 53.050 -0.110 0.000 0.849 175 N CB -0.831 37.655 38.487 -0.001 0.000 1.012 175 N HN 0.317 nan 8.380 nan 0.000 0.423 176 V N 1.760 121.602 119.914 -0.120 0.000 2.407 176 V HA -0.213 3.910 4.120 0.005 0.000 0.248 176 V C 2.567 178.565 176.094 -0.161 0.000 1.055 176 V CA 1.693 63.917 62.300 -0.127 0.000 1.049 176 V CB -0.483 31.267 31.823 -0.121 0.000 0.662 176 V HN 0.372 nan 8.190 nan 0.000 0.455 177 R N -0.111 120.259 120.500 -0.216 0.000 2.066 177 R HA -0.103 4.240 4.340 0.005 0.000 0.232 177 R C 1.475 177.635 176.300 -0.232 0.000 1.131 177 R CA 1.019 56.981 56.100 -0.229 0.000 0.955 177 R CB -0.084 30.054 30.300 -0.271 0.000 0.851 177 R HN 0.447 nan 8.270 nan 0.000 0.432 178 Q N 0.000 119.604 119.800 -0.327 0.000 2.315 178 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 178 Q CA 0.000 55.622 55.803 -0.302 0.000 1.022 178 Q CB 0.000 28.445 28.738 -0.488 0.000 1.108 178 Q HN 0.000 nan 8.270 nan 0.000 0.481