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 2ce3_1_B DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PXXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIIT 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.585 174.600 -0.025 0.000 1.055 15 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 15 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 16 L N 1.451 122.649 121.223 -0.040 0.000 1.971 16 L HA -0.143 4.187 4.340 -0.017 0.000 0.215 16 L C 2.450 179.258 176.870 -0.103 0.000 1.072 16 L CA 2.880 57.680 54.840 -0.067 0.000 0.758 16 L CB -1.339 40.678 42.059 -0.071 0.000 0.889 16 L HN 1.040 nan 8.230 nan 0.000 0.433 17 T N -0.259 114.231 114.554 -0.107 0.000 2.592 17 T HA -0.261 4.079 4.350 -0.017 0.000 0.267 17 T C 1.446 176.070 174.700 -0.127 0.000 1.060 17 T CA 1.979 63.980 62.100 -0.164 0.000 1.167 17 T CB -0.422 68.416 68.868 -0.050 0.000 0.863 17 T HN 0.404 nan 8.240 nan 0.000 0.431 18 D N 0.870 121.279 120.400 0.015 0.000 2.178 18 D HA -0.063 4.566 4.640 -0.017 0.000 0.201 18 D C 2.518 178.848 176.300 0.051 0.000 0.980 18 D CA 1.454 55.511 54.000 0.096 0.000 0.842 18 D CB -0.390 40.454 40.800 0.073 0.000 0.948 18 D HN 0.547 nan 8.370 nan 0.000 0.472 19 S N -0.379 115.313 115.700 -0.013 0.000 2.436 19 S HA -0.044 4.416 4.470 -0.017 0.000 0.228 19 S C 2.207 176.776 174.600 -0.051 0.000 1.014 19 S CA 0.273 58.463 58.200 -0.018 0.000 0.950 19 S CB -0.375 62.810 63.200 -0.026 0.000 0.784 19 S HN 0.051 nan 8.310 nan 0.000 0.504 20 V N 0.876 120.706 119.914 -0.141 0.000 2.343 20 V HA -0.147 3.963 4.120 -0.017 0.000 0.247 20 V C 2.256 178.246 176.094 -0.173 0.000 1.051 20 V CA 1.697 63.867 62.300 -0.217 0.000 1.036 20 V CB -0.968 30.631 31.823 -0.373 0.000 0.654 20 V HN 0.462 nan 8.190 nan 0.000 0.451 21 Y N 0.034 120.292 120.300 -0.070 0.000 2.293 21 Y HA -0.114 4.429 4.550 -0.013 0.000 0.291 21 Y C 2.611 178.519 175.900 0.015 0.000 1.137 21 Y CA 1.023 59.098 58.100 -0.041 0.000 1.202 21 Y CB -0.361 38.064 38.460 -0.059 0.000 0.990 21 Y HN 0.264 nan 8.280 nan 0.000 0.537 22 E N 0.570 120.857 120.200 0.145 0.000 2.031 22 E HA -0.202 4.137 4.350 -0.017 0.000 0.193 22 E C 2.211 178.855 176.600 0.073 0.000 0.994 22 E CA 1.056 57.513 56.400 0.094 0.000 0.800 22 E CB -0.038 29.696 29.700 0.057 0.000 0.752 22 E HN 0.406 nan 8.360 nan 0.000 0.447 23 R N 0.098 120.624 120.500 0.043 0.000 2.120 23 R HA -0.069 4.261 4.340 -0.017 0.000 0.234 23 R C 2.604 178.936 176.300 0.054 0.000 1.123 23 R CA 0.832 56.951 56.100 0.031 0.000 0.975 23 R CB -0.211 30.089 30.300 -0.000 0.000 0.866 23 R HN 0.204 nan 8.270 nan 0.000 0.446 24 L N 0.170 121.446 121.223 0.088 0.000 2.141 24 L HA -0.160 4.170 4.340 -0.017 0.000 0.209 24 L C 2.205 179.161 176.870 0.143 0.000 1.094 24 L CA 0.568 55.490 54.840 0.137 0.000 0.763 24 L CB -0.251 41.959 42.059 0.252 0.000 0.908 24 L HN 0.222 nan 8.230 nan 0.000 0.437 25 L N -1.194 120.114 121.223 0.142 0.000 2.141 25 L HA -0.106 4.224 4.340 -0.017 0.000 0.209 25 L C 2.383 179.300 176.870 0.078 0.000 1.094 25 L CA 1.541 56.450 54.840 0.116 0.000 0.763 25 L CB -0.340 41.786 42.059 0.112 0.000 0.908 25 L HN 0.012 nan 8.230 nan 0.000 0.437 26 S N -0.240 115.498 115.700 0.064 0.000 2.474 26 S HA -0.049 4.410 4.470 -0.017 0.000 0.235 26 S C 1.287 175.914 174.600 0.044 0.000 0.997 26 S CA 0.836 59.064 58.200 0.046 0.000 0.949 26 S CB -0.307 62.914 63.200 0.035 0.000 0.766 26 S HN 0.534 nan 8.310 nan 0.000 0.517 27 E N 0.763 120.996 120.200 0.054 0.000 2.419 27 E HA 0.165 4.504 4.350 -0.017 0.000 0.190 27 E C -0.126 176.508 176.600 0.057 0.000 1.040 27 E CA -0.137 56.293 56.400 0.049 0.000 0.900 27 E CB 0.044 29.772 29.700 0.047 0.000 1.054 27 E HN 0.400 nan 8.360 nan 0.000 0.462 28 R N 0.370 120.906 120.500 0.062 0.000 3.525 28 R HA -0.170 4.160 4.340 -0.017 0.000 0.276 28 R C -0.256 176.088 176.300 0.074 0.000 1.116 28 R CA 0.573 56.709 56.100 0.060 0.000 0.745 28 R CB -2.317 28.010 30.300 0.046 0.000 1.185 28 R HN 0.197 nan 8.270 nan 0.000 0.454 29 I N 1.230 121.862 120.570 0.103 0.000 2.418 29 I HA 0.450 4.609 4.170 -0.017 0.000 0.287 29 I C 0.456 176.677 176.117 0.174 0.000 1.008 29 I CA -0.779 60.596 61.300 0.126 0.000 1.104 29 I CB 1.515 39.604 38.000 0.148 0.000 1.264 29 I HN 0.023 nan 8.210 nan 0.000 0.438 30 I N 4.961 125.589 120.570 0.097 0.000 2.910 30 I HA 0.521 4.680 4.170 -0.017 0.000 0.310 30 I C -1.145 174.960 176.117 -0.019 0.000 1.043 30 I CA -0.758 60.622 61.300 0.134 0.000 1.053 30 I CB 2.274 40.316 38.000 0.068 0.000 1.242 30 I HN 0.292 nan 8.210 nan 0.000 0.452 31 F N 3.382 123.359 119.950 0.045 0.000 2.547 31 F HA 0.476 4.995 4.527 -0.013 0.000 0.316 31 F C -0.754 175.039 175.800 -0.012 0.000 1.121 31 F CA -0.631 57.392 58.000 0.037 0.000 0.911 31 F CB 1.957 40.924 39.000 -0.056 0.000 1.179 31 F HN 0.085 nan 8.300 nan 0.000 0.443 32 L N 3.200 124.538 121.223 0.192 0.000 2.316 32 L HA 0.769 5.098 4.340 -0.017 0.000 0.280 32 L C 0.038 177.009 176.870 0.167 0.000 1.006 32 L CA 0.090 55.011 54.840 0.136 0.000 0.836 32 L CB 1.196 43.314 42.059 0.098 0.000 1.221 32 L HN 0.684 nan 8.230 nan 0.000 0.418 33 G N 2.001 110.880 108.800 0.132 0.000 4.424 33 G HA2 0.436 4.386 3.960 -0.017 0.000 0.287 33 G HA3 0.436 4.386 3.960 -0.017 0.000 0.287 33 G C -0.318 174.629 174.900 0.080 0.000 1.023 33 G CA 0.521 45.704 45.100 0.137 0.000 0.790 33 G HN 0.734 nan 8.290 nan 0.000 0.468 34 S N -0.611 115.128 115.700 0.065 0.000 2.636 34 S HA 0.372 4.831 4.470 -0.017 0.000 0.268 34 S C -1.409 173.219 174.600 0.047 0.000 1.159 34 S CA -0.578 57.649 58.200 0.045 0.000 0.815 34 S CB 1.272 64.489 63.200 0.029 0.000 1.130 34 S HN 0.106 nan 8.310 nan 0.000 0.471 35 E N 1.448 121.671 120.200 0.038 0.000 2.585 35 E HA 0.089 4.429 4.350 -0.017 0.000 0.252 35 E C -0.391 176.234 176.600 0.042 0.000 0.981 35 E CA 0.106 56.530 56.400 0.039 0.000 0.943 35 E CB 0.382 30.100 29.700 0.030 0.000 0.923 35 E HN 0.463 nan 8.360 nan 0.000 0.486 36 V N 6.575 126.521 119.914 0.052 0.000 2.415 36 V HA -0.116 3.993 4.120 -0.017 0.000 0.252 36 V C 0.671 176.792 176.094 0.046 0.000 1.043 36 V CA 0.080 62.412 62.300 0.055 0.000 1.149 36 V CB -1.051 30.814 31.823 0.069 0.000 1.143 36 V HN 0.552 nan 8.190 nan 0.000 0.478 37 N N 2.948 121.670 118.700 0.037 0.000 2.725 37 N HA 0.264 4.994 4.740 -0.017 0.000 0.312 37 N C 0.497 176.026 175.510 0.031 0.000 1.295 37 N CA -0.765 52.304 53.050 0.032 0.000 0.914 37 N CB 0.755 39.257 38.487 0.025 0.000 1.177 37 N HN 0.153 nan 8.380 nan 0.000 0.601 38 D N -0.692 119.724 120.400 0.026 0.000 2.117 38 D HA -0.118 4.511 4.640 -0.017 0.000 0.198 38 D C 1.379 177.692 176.300 0.023 0.000 0.982 38 D CA 1.362 55.377 54.000 0.025 0.000 0.828 38 D CB -0.121 40.692 40.800 0.022 0.000 0.967 38 D HN 0.799 nan 8.370 nan 0.000 0.464 39 E N 0.124 120.335 120.200 0.019 0.000 2.046 39 E HA -0.109 4.231 4.350 -0.017 0.000 0.190 39 E C 1.871 178.481 176.600 0.016 0.000 0.982 39 E CA 0.626 57.036 56.400 0.016 0.000 0.800 39 E CB -0.176 29.532 29.700 0.013 0.000 0.756 39 E HN 0.031 nan 8.360 nan 0.000 0.449 40 I N 1.227 121.807 120.570 0.017 0.000 2.179 40 I HA -0.217 3.943 4.170 -0.017 0.000 0.242 40 I C 2.290 178.423 176.117 0.025 0.000 1.088 40 I CA 1.480 62.790 61.300 0.017 0.000 1.357 40 I CB -0.934 37.078 38.000 0.019 0.000 1.051 40 I HN 0.266 nan 8.210 nan 0.000 0.409 41 A N 0.439 123.279 122.820 0.033 0.000 1.892 41 A HA -0.285 4.024 4.320 -0.017 0.000 0.218 41 A C 2.184 179.789 177.584 0.035 0.000 1.188 41 A CA 2.300 54.362 52.037 0.041 0.000 0.631 41 A CB -0.921 18.106 19.000 0.045 0.000 0.822 41 A HN 0.472 nan 8.150 nan 0.000 0.447 42 N N -0.571 118.145 118.700 0.027 0.000 2.025 42 N HA -0.189 4.541 4.740 -0.017 0.000 0.194 42 N C 1.882 177.405 175.510 0.021 0.000 1.044 42 N CA 1.721 54.784 53.050 0.023 0.000 0.851 42 N CB -0.521 37.977 38.487 0.019 0.000 1.036 42 N HN 0.611 nan 8.380 nan 0.000 0.422 43 R N 0.234 120.745 120.500 0.017 0.000 2.081 43 R HA -0.073 4.256 4.340 -0.017 0.000 0.235 43 R C 2.120 178.430 176.300 0.017 0.000 1.131 43 R CA 0.879 56.987 56.100 0.013 0.000 0.960 43 R CB -0.386 29.917 30.300 0.004 0.000 0.856 43 R HN 0.113 nan 8.270 nan 0.000 0.436 44 L N 0.500 121.736 121.223 0.022 0.000 1.994 44 L HA -0.228 4.102 4.340 -0.017 0.000 0.208 44 L C 2.325 179.214 176.870 0.031 0.000 1.071 44 L CA 1.722 56.580 54.840 0.030 0.000 0.745 44 L CB -0.692 41.391 42.059 0.040 0.000 0.892 44 L HN 0.295 nan 8.230 nan 0.000 0.431 45 C N -0.842 118.477 119.300 0.031 0.000 2.401 45 C HA -0.225 4.225 4.460 -0.017 0.000 0.276 45 C C 2.993 177.996 174.990 0.020 0.000 1.233 45 C CA 0.755 59.788 59.018 0.026 0.000 1.753 45 C CB -1.603 26.153 27.740 0.027 0.000 2.029 45 C HN 0.710 nan 8.230 nan 0.000 0.478 46 A N -0.484 122.348 122.820 0.020 0.000 1.933 46 A HA -0.258 4.052 4.320 -0.017 0.000 0.218 46 A C 2.051 179.648 177.584 0.021 0.000 1.175 46 A CA 1.791 53.839 52.037 0.019 0.000 0.628 46 A CB -0.586 18.425 19.000 0.018 0.000 0.814 46 A HN 0.756 nan 8.150 nan 0.000 0.444 47 Q N -0.673 119.142 119.800 0.025 0.000 2.079 47 Q HA -0.046 4.284 4.340 -0.017 0.000 0.200 47 Q C 1.986 178.003 176.000 0.028 0.000 0.974 47 Q CA 1.438 57.260 55.803 0.031 0.000 0.840 47 Q CB -0.265 28.496 28.738 0.039 0.000 0.898 47 Q HN 0.744 nan 8.270 nan 0.000 0.430 48 I N 0.403 120.987 120.570 0.023 0.000 2.226 48 I HA -0.308 3.852 4.170 -0.017 0.000 0.245 48 I C 2.038 178.162 176.117 0.011 0.000 1.100 48 I CA 1.083 62.392 61.300 0.016 0.000 1.374 48 I CB -0.184 37.821 38.000 0.009 0.000 1.057 48 I HN 0.210 nan 8.210 nan 0.000 0.413 49 L N -0.314 120.915 121.223 0.011 0.000 2.027 49 L HA -0.219 4.110 4.340 -0.017 0.000 0.206 49 L C 2.553 179.429 176.870 0.011 0.000 1.074 49 L CA 0.896 55.741 54.840 0.008 0.000 0.745 49 L CB -0.562 41.502 42.059 0.008 0.000 0.898 49 L HN 0.279 nan 8.230 nan 0.000 0.433 50 L N 0.083 121.315 121.223 0.016 0.000 1.989 50 L HA -0.235 4.094 4.340 -0.017 0.000 0.211 50 L C 2.326 179.207 176.870 0.019 0.000 1.071 50 L CA 1.880 56.731 54.840 0.018 0.000 0.749 50 L CB -0.545 41.528 42.059 0.023 0.000 0.890 50 L HN 0.095 nan 8.230 nan 0.000 0.431 51 L N -0.619 120.617 121.223 0.021 0.000 2.046 51 L HA -0.165 4.164 4.340 -0.017 0.000 0.208 51 L C 2.703 179.583 176.870 0.015 0.000 1.077 51 L CA 1.163 56.017 54.840 0.022 0.000 0.747 51 L CB -1.012 41.063 42.059 0.027 0.000 0.896 51 L HN 0.407 nan 8.230 nan 0.000 0.432 52 A N 0.239 123.065 122.820 0.010 0.000 1.883 52 A HA -0.228 4.082 4.320 -0.017 0.000 0.217 52 A C 2.535 180.123 177.584 0.007 0.000 1.186 52 A CA 1.964 54.005 52.037 0.006 0.000 0.624 52 A CB -0.838 18.162 19.000 -0.000 0.000 0.822 52 A HN 0.403 nan 8.150 nan 0.000 0.444 53 A N -0.703 122.121 122.820 0.008 0.000 1.972 53 A HA -0.157 4.153 4.320 -0.017 0.000 0.219 53 A C 1.943 179.533 177.584 0.009 0.000 1.169 53 A CA 1.714 53.755 52.037 0.008 0.000 0.635 53 A CB -0.447 18.558 19.000 0.008 0.000 0.810 53 A HN 0.662 nan 8.150 nan 0.000 0.446 54 E N -1.143 119.064 120.200 0.012 0.000 2.072 54 E HA -0.090 4.250 4.350 -0.017 0.000 0.190 54 E C -0.254 176.353 176.600 0.012 0.000 0.982 54 E CA 1.019 57.427 56.400 0.013 0.000 0.803 54 E CB 0.212 29.922 29.700 0.017 0.000 0.755 54 E HN 0.493 nan 8.360 nan 0.000 0.453 55 D N -1.936 118.471 120.400 0.012 0.000 2.452 55 D HA 0.181 4.811 4.640 -0.017 0.000 0.226 55 D C -0.311 175.994 176.300 0.010 0.000 1.366 55 D CA -0.091 53.916 54.000 0.011 0.000 0.986 55 D CB 1.255 42.063 40.800 0.013 0.000 1.420 55 D HN -0.004 nan 8.370 nan 0.000 0.583 56 A N 2.496 125.320 122.820 0.007 0.000 2.066 56 A HA -0.047 4.262 4.320 -0.017 0.000 0.218 56 A C 1.920 179.507 177.584 0.005 0.000 1.157 56 A CA 1.810 53.850 52.037 0.005 0.000 0.670 56 A CB -0.136 18.866 19.000 0.003 0.000 0.804 56 A HN 0.554 nan 8.150 nan 0.000 0.453 57 S N -0.490 115.214 115.700 0.007 0.000 2.371 57 S HA 0.064 4.524 4.470 -0.017 0.000 0.221 57 S C 0.986 175.592 174.600 0.010 0.000 1.036 57 S CA 0.449 58.654 58.200 0.007 0.000 0.965 57 S CB -0.317 62.887 63.200 0.007 0.000 0.845 57 S HN 0.324 nan 8.310 nan 0.000 0.475 58 K N 2.507 122.915 120.400 0.013 0.000 2.469 58 K HA 0.156 4.466 4.320 -0.017 0.000 0.274 58 K C -0.569 176.043 176.600 0.019 0.000 0.983 58 K CA 0.126 56.423 56.287 0.017 0.000 0.974 58 K CB 0.121 32.632 32.500 0.019 0.000 0.913 58 K HN 0.263 nan 8.250 nan 0.000 0.493 59 D N 1.448 121.863 120.400 0.025 0.000 2.361 59 D HA 0.171 4.801 4.640 -0.017 0.000 0.239 59 D C -0.042 176.277 176.300 0.032 0.000 1.200 59 D CA 0.220 54.237 54.000 0.029 0.000 0.915 59 D CB 0.485 41.310 40.800 0.042 0.000 1.170 59 D HN 0.284 nan 8.370 nan 0.000 0.444 60 I N 0.437 121.026 120.570 0.031 0.000 2.474 60 I HA 0.185 4.345 4.170 -0.017 0.000 0.294 60 I C -0.266 175.875 176.117 0.040 0.000 1.005 60 I CA -0.531 60.788 61.300 0.033 0.000 1.113 60 I CB 1.786 39.799 38.000 0.021 0.000 1.289 60 I HN 0.025 nan 8.210 nan 0.000 0.436 61 S N 6.247 121.973 115.700 0.045 0.000 2.474 61 S HA 0.500 4.959 4.470 -0.017 0.000 0.321 61 S C -0.728 173.847 174.600 -0.041 0.000 1.080 61 S CA -0.419 57.803 58.200 0.035 0.000 1.106 61 S CB 1.179 64.400 63.200 0.036 0.000 0.984 61 S HN 0.353 nan 8.310 nan 0.000 0.464 62 L N 5.068 126.245 121.223 -0.077 0.000 2.294 62 L HA 0.537 4.867 4.340 -0.017 0.000 0.283 62 L C -1.665 175.080 176.870 -0.208 0.000 1.015 62 L CA -0.444 54.333 54.840 -0.105 0.000 0.831 62 L CB 0.100 42.134 42.059 -0.042 0.000 1.217 62 L HN 0.555 nan 8.230 nan 0.000 0.420 63 Y N 5.573 125.695 120.300 -0.297 0.000 2.327 63 Y HA 0.519 5.060 4.550 -0.014 0.000 0.336 63 Y C 0.037 175.864 175.900 -0.121 0.000 1.035 63 Y CA -0.066 57.862 58.100 -0.286 0.000 1.165 63 Y CB 1.210 39.231 38.460 -0.731 0.000 1.181 63 Y HN 0.452 nan 8.280 nan 0.000 0.494 64 I N 3.856 124.506 120.570 0.133 0.000 2.382 64 I HA 0.232 4.392 4.170 -0.017 0.000 0.286 64 I C -0.459 175.758 176.117 0.166 0.000 1.002 64 I CA -0.459 60.919 61.300 0.131 0.000 1.135 64 I CB 1.056 39.105 38.000 0.082 0.000 1.288 64 I HN 0.540 nan 8.210 nan 0.000 0.448 65 N N 4.513 123.321 118.700 0.179 0.000 2.790 65 N HA 0.275 5.005 4.740 -0.017 0.000 0.256 65 N C -1.465 174.114 175.510 0.116 0.000 1.409 65 N CA -0.124 53.016 53.050 0.150 0.000 0.799 65 N CB 1.078 39.669 38.487 0.173 0.000 1.170 65 N HN 0.501 nan 8.380 nan 0.000 0.507 66 S N 1.697 117.453 115.700 0.093 0.000 2.547 66 S HA 0.579 5.039 4.470 -0.017 0.000 0.281 66 S C -2.454 172.183 174.600 0.061 0.000 1.118 66 S CA -1.279 56.968 58.200 0.077 0.000 0.947 66 S CB 1.598 64.850 63.200 0.085 0.000 1.053 66 S HN 0.266 nan 8.310 nan 0.000 0.482 67 P HA 0.271 nan 4.420 nan 0.000 0.255 67 P C 0.992 178.323 177.300 0.051 0.000 1.301 67 P CA 0.813 63.934 63.100 0.035 0.000 0.817 67 P CB -0.506 31.205 31.700 0.018 0.000 1.259 68 G N -0.431 108.409 108.800 0.068 0.000 2.498 68 G HA2 0.137 4.086 3.960 -0.017 0.000 0.245 68 G HA3 0.137 4.086 3.960 -0.017 0.000 0.245 68 G C 0.098 175.042 174.900 0.074 0.000 1.204 68 G CA -0.014 45.136 45.100 0.084 0.000 0.933 68 G HN 0.713 nan 8.290 nan 0.000 0.574 69 G N -1.904 106.944 108.800 0.080 0.000 2.247 69 G HA2 0.474 4.424 3.960 -0.017 0.000 0.229 69 G HA3 0.474 4.424 3.960 -0.017 0.000 0.229 69 G C 0.401 175.341 174.900 0.066 0.000 1.345 69 G CA 1.055 46.197 45.100 0.069 0.000 1.100 69 G HN 2.421 nan 8.290 nan 0.000 0.473 70 S N -0.138 115.595 115.700 0.056 0.000 2.575 70 S HA 0.146 4.606 4.470 -0.017 0.000 0.295 70 S C 1.730 176.350 174.600 0.033 0.000 1.267 70 S CA 0.555 58.788 58.200 0.055 0.000 1.074 70 S CB 0.141 63.369 63.200 0.047 0.000 0.829 70 S HN 1.217 nan 8.310 nan 0.000 0.497 71 I N 4.816 125.404 120.570 0.030 0.000 2.179 71 I HA -0.143 4.016 4.170 -0.017 0.000 0.242 71 I C 2.347 178.422 176.117 -0.069 0.000 1.088 71 I CA 1.565 62.824 61.300 -0.068 0.000 1.357 71 I CB -0.491 37.444 38.000 -0.109 0.000 1.051 71 I HN 0.775 nan 8.210 nan 0.000 0.409 72 S N 0.778 116.471 115.700 -0.011 0.000 2.365 72 S HA -0.254 4.205 4.470 -0.017 0.000 0.225 72 S C 2.102 176.712 174.600 0.017 0.000 1.039 72 S CA 1.576 59.777 58.200 0.002 0.000 1.033 72 S CB -0.479 62.737 63.200 0.028 0.000 0.887 72 S HN 0.689 nan 8.310 nan 0.000 0.447 73 A N 1.196 124.033 122.820 0.028 0.000 1.858 73 A HA 0.053 4.362 4.320 -0.017 0.000 0.216 73 A C 2.377 179.996 177.584 0.060 0.000 1.190 73 A CA 1.869 53.931 52.037 0.043 0.000 0.617 73 A CB -1.562 17.465 19.000 0.044 0.000 0.827 73 A HN 0.541 nan 8.150 nan 0.000 0.443 74 G N -0.974 107.856 108.800 0.051 0.000 2.440 74 G HA2 -0.234 3.716 3.960 -0.017 0.000 0.218 74 G HA3 -0.234 3.716 3.960 -0.017 0.000 0.218 74 G C 1.476 176.457 174.900 0.135 0.000 1.154 74 G CA 1.425 46.579 45.100 0.090 0.000 0.767 74 G HN 0.318 nan 8.290 nan 0.000 0.552 75 M N 1.202 120.827 119.600 0.042 0.000 2.159 75 M HA 0.059 4.529 4.480 -0.017 0.000 0.263 75 M C 2.958 179.378 176.300 0.200 0.000 1.063 75 M CA 1.048 56.425 55.300 0.128 0.000 1.110 75 M CB -1.293 31.316 32.600 0.015 0.000 1.374 75 M HN 0.327 nan 8.290 nan 0.000 0.411 76 A N 0.206 123.097 122.820 0.118 0.000 1.902 76 A HA -0.124 4.186 4.320 -0.017 0.000 0.217 76 A C 2.263 179.910 177.584 0.105 0.000 1.181 76 A CA 1.373 53.466 52.037 0.093 0.000 0.623 76 A CB -0.808 18.228 19.000 0.061 0.000 0.818 76 A HN 0.461 nan 8.150 nan 0.000 0.443 77 I N -1.980 118.669 120.570 0.133 0.000 2.315 77 I HA -0.234 3.926 4.170 -0.017 0.000 0.248 77 I C 2.443 178.658 176.117 0.164 0.000 1.117 77 I CA 1.540 62.918 61.300 0.129 0.000 1.404 77 I CB -0.369 37.714 38.000 0.138 0.000 1.071 77 I HN 0.542 nan 8.210 nan 0.000 0.419 78 Y N 2.060 122.453 120.300 0.155 0.000 2.163 78 Y HA -0.289 4.250 4.550 -0.018 0.000 0.288 78 Y C 2.119 178.099 175.900 0.133 0.000 1.136 78 Y CA 1.696 59.911 58.100 0.193 0.000 1.147 78 Y CB -0.427 38.287 38.460 0.424 0.000 0.987 78 Y HN 0.158 nan 8.280 nan 0.000 0.509 79 D N -0.502 119.857 120.400 -0.069 0.000 2.133 79 D HA -0.188 4.442 4.640 -0.017 0.000 0.195 79 D C 2.119 178.329 176.300 -0.151 0.000 0.997 79 D CA 2.156 56.063 54.000 -0.154 0.000 0.840 79 D CB -0.544 40.258 40.800 0.003 0.000 0.947 79 D HN 0.419 nan 8.370 nan 0.000 0.452 80 T N 0.438 114.947 114.554 -0.074 0.000 2.746 80 T HA -0.110 4.230 4.350 -0.017 0.000 0.267 80 T C 2.122 176.771 174.700 -0.085 0.000 1.039 80 T CA 0.987 63.055 62.100 -0.054 0.000 1.142 80 T CB -0.151 68.711 68.868 -0.010 0.000 0.866 80 T HN 0.164 nan 8.240 nan 0.000 0.444 81 M N 0.558 120.088 119.600 -0.117 0.000 2.117 81 M HA -0.072 4.398 4.480 -0.017 0.000 0.262 81 M C 2.462 178.662 176.300 -0.166 0.000 1.065 81 M CA 1.161 56.389 55.300 -0.121 0.000 1.114 81 M CB -0.648 31.892 32.600 -0.100 0.000 1.361 81 M HN 0.064 nan 8.290 nan 0.000 0.408 82 V N 0.805 120.544 119.914 -0.292 0.000 2.295 82 V HA -0.281 3.828 4.120 -0.017 0.000 0.246 82 V C 2.312 178.332 176.094 -0.124 0.000 1.049 82 V CA 1.929 64.091 62.300 -0.230 0.000 1.024 82 V CB -0.705 30.929 31.823 -0.315 0.000 0.648 82 V HN 0.496 nan 8.190 nan 0.000 0.447 83 L N 0.581 121.738 121.223 -0.110 0.000 2.043 83 L HA -0.067 4.262 4.340 -0.017 0.000 0.212 83 L C 1.559 178.402 176.870 -0.045 0.000 1.075 83 L CA 1.383 56.186 54.840 -0.061 0.000 0.752 83 L CB -0.407 41.624 42.059 -0.047 0.000 0.891 83 L HN 0.334 nan 8.230 nan 0.000 0.432 84 A N 0.269 123.061 122.820 -0.048 0.000 2.524 84 A HA 0.185 4.494 4.320 -0.017 0.000 0.250 84 A C -1.382 176.185 177.584 -0.029 0.000 1.078 84 A CA -0.699 51.319 52.037 -0.031 0.000 0.761 84 A CB -0.277 18.707 19.000 -0.028 0.000 1.012 84 A HN 0.342 nan 8.150 nan 0.000 0.500 85 P HA -0.030 nan 4.420 nan 0.000 0.222 85 P C 0.683 177.975 177.300 -0.013 0.000 1.153 85 P CA 0.690 63.781 63.100 -0.015 0.000 0.798 85 P CB -0.707 30.988 31.700 -0.009 0.000 0.796 86 C N 0.876 120.170 119.300 -0.010 0.000 2.652 86 C HA 0.330 4.780 4.460 -0.017 0.000 0.412 86 C C 0.393 175.376 174.990 -0.011 0.000 1.294 86 C CA -1.411 57.604 59.018 -0.006 0.000 2.127 86 C CB -0.788 26.953 27.740 0.001 0.000 2.691 86 C HN 0.113 nan 8.230 nan 0.000 0.615 87 D N 1.260 121.656 120.400 -0.007 0.000 2.449 87 D HA 0.279 4.909 4.640 -0.017 0.000 0.236 87 D C -0.103 176.191 176.300 -0.010 0.000 1.149 87 D CA 0.698 54.691 54.000 -0.012 0.000 0.878 87 D CB 0.359 41.157 40.800 -0.002 0.000 1.198 87 D HN 0.595 nan 8.370 nan 0.000 0.446 88 I N 1.472 122.026 120.570 -0.026 0.000 2.410 88 I HA 0.348 4.508 4.170 -0.017 0.000 0.286 88 I C 0.117 176.215 176.117 -0.031 0.000 1.009 88 I CA -0.738 60.548 61.300 -0.023 0.000 1.111 88 I CB 1.624 39.603 38.000 -0.036 0.000 1.262 88 I HN 0.293 nan 8.210 nan 0.000 0.443 89 A N 4.611 127.435 122.820 0.007 0.000 2.354 89 A HA 0.718 5.028 4.320 -0.017 0.000 0.269 89 A C 0.189 177.745 177.584 -0.046 0.000 1.109 89 A CA -0.158 51.886 52.037 0.011 0.000 0.800 89 A CB 0.297 19.377 19.000 0.133 0.000 1.045 89 A HN 0.699 nan 8.150 nan 0.000 0.489 90 T N -0.639 113.813 114.554 -0.171 0.000 2.900 90 T HA 0.687 5.027 4.350 -0.017 0.000 0.295 90 T C -1.052 173.468 174.700 -0.300 0.000 1.044 90 T CA -0.460 61.545 62.100 -0.158 0.000 0.995 90 T CB 0.957 69.747 68.868 -0.129 0.000 1.072 90 T HN 0.438 nan 8.240 nan 0.000 0.473 91 Y N 0.443 120.600 120.300 -0.238 0.000 2.373 91 Y HA 0.610 5.151 4.550 -0.015 0.000 0.336 91 Y C 0.292 176.173 175.900 -0.032 0.000 0.979 91 Y CA -1.409 56.596 58.100 -0.158 0.000 1.080 91 Y CB 2.015 40.195 38.460 -0.466 0.000 1.190 91 Y HN 1.030 nan 8.280 nan 0.000 0.446 92 A N 4.871 127.787 122.820 0.160 0.000 2.437 92 A HA 0.232 4.542 4.320 -0.017 0.000 0.303 92 A C 0.905 178.611 177.584 0.204 0.000 1.324 92 A CA -0.286 51.836 52.037 0.142 0.000 0.983 92 A CB 0.142 19.195 19.000 0.089 0.000 1.142 92 A HN 1.134 nan 8.150 nan 0.000 0.541 93 M N 2.716 122.455 119.600 0.231 0.000 2.134 93 M HA 0.092 4.562 4.480 -0.017 0.000 0.262 93 M C 1.532 177.944 176.300 0.186 0.000 1.076 93 M CA 2.402 57.851 55.300 0.247 0.000 1.143 93 M CB 0.066 32.837 32.600 0.285 0.000 1.346 93 M HN 0.703 nan 8.290 nan 0.000 0.421 94 G N -0.185 108.709 108.800 0.157 0.000 2.485 94 G HA2 0.284 4.233 3.960 -0.017 0.000 0.192 94 G HA3 0.284 4.233 3.960 -0.017 0.000 0.192 94 G C 0.111 175.075 174.900 0.107 0.000 1.368 94 G CA 0.078 45.254 45.100 0.126 0.000 0.685 94 G HN 0.429 nan 8.290 nan 0.000 0.608 95 M N 0.269 119.922 119.600 0.089 0.000 2.393 95 M HA 0.853 5.322 4.480 -0.017 0.000 0.316 95 M C -1.359 174.980 176.300 0.066 0.000 1.087 95 M CA -0.996 54.345 55.300 0.069 0.000 0.937 95 M CB 2.822 35.446 32.600 0.041 0.000 1.668 95 M HN 0.260 nan 8.290 nan 0.000 0.438 96 A N 3.294 126.140 122.820 0.044 0.000 2.277 96 A HA 0.885 5.194 4.320 -0.017 0.000 0.318 96 A C -0.668 176.921 177.584 0.008 0.000 1.339 96 A CA -0.480 51.570 52.037 0.022 0.000 0.875 96 A CB 0.350 19.341 19.000 -0.014 0.000 1.158 96 A HN 1.137 nan 8.150 nan 0.000 0.514 97 A N 2.399 125.242 122.820 0.039 0.000 2.374 97 A HA 0.827 5.137 4.320 -0.017 0.000 0.317 97 A C 0.994 178.634 177.584 0.093 0.000 1.094 97 A CA 0.281 52.350 52.037 0.055 0.000 0.765 97 A CB 0.471 19.497 19.000 0.044 0.000 1.268 97 A HN 2.588 nan 8.150 nan 0.000 0.438 98 S N 1.813 117.594 115.700 0.135 0.000 4.155 98 S HA -0.382 4.078 4.470 -0.017 0.000 0.538 98 S C 1.504 176.212 174.600 0.180 0.000 1.583 98 S CA 2.182 60.490 58.200 0.179 0.000 3.950 98 S CB -1.318 62.002 63.200 0.201 0.000 1.452 98 S HN 0.963 nan 8.310 nan 0.000 0.461 99 M N 2.605 122.294 119.600 0.147 0.000 2.213 99 M HA 0.067 4.537 4.480 -0.017 0.000 0.263 99 M C 2.623 179.050 176.300 0.213 0.000 1.062 99 M CA 1.924 57.323 55.300 0.165 0.000 1.105 99 M CB -2.421 30.233 32.600 0.090 0.000 1.385 99 M HN 0.822 nan 8.290 nan 0.000 0.417 100 G N -0.362 108.525 108.800 0.145 0.000 2.422 100 G HA2 -0.223 3.726 3.960 -0.017 0.000 0.218 100 G HA3 -0.223 3.726 3.960 -0.017 0.000 0.218 100 G C 1.507 176.466 174.900 0.098 0.000 1.146 100 G CA 0.734 45.903 45.100 0.114 0.000 0.769 100 G HN 0.489 nan 8.290 nan 0.000 0.547 101 E N 0.224 120.479 120.200 0.092 0.000 2.072 101 E HA -0.147 4.193 4.350 -0.017 0.000 0.191 101 E C 2.108 178.789 176.600 0.135 0.000 0.985 101 E CA 0.742 57.157 56.400 0.025 0.000 0.801 101 E CB -0.374 29.294 29.700 -0.054 0.000 0.750 101 E HN 0.370 nan 8.360 nan 0.000 0.452 102 F N 1.582 121.585 119.950 0.089 0.000 2.075 102 F HA -0.172 4.345 4.527 -0.018 0.000 0.297 102 F C 2.276 178.116 175.800 0.066 0.000 1.113 102 F CA 1.488 59.572 58.000 0.140 0.000 1.218 102 F CB -0.388 38.684 39.000 0.120 0.000 0.984 102 F HN -0.029 nan 8.300 nan 0.000 0.472 103 L N -0.183 121.144 121.223 0.175 0.000 2.042 103 L HA -0.226 4.104 4.340 -0.017 0.000 0.210 103 L C 2.481 179.274 176.870 -0.127 0.000 1.076 103 L CA 1.240 56.095 54.840 0.025 0.000 0.749 103 L CB -1.016 41.129 42.059 0.142 0.000 0.893 103 L HN 0.337 nan 8.230 nan 0.000 0.432 104 L N 0.565 121.745 121.223 -0.071 0.000 1.989 104 L HA -0.186 4.143 4.340 -0.017 0.000 0.211 104 L C 2.620 179.380 176.870 -0.182 0.000 1.071 104 L CA 2.148 56.930 54.840 -0.097 0.000 0.749 104 L CB -0.721 41.309 42.059 -0.048 0.000 0.890 104 L HN 0.138 nan 8.230 nan 0.000 0.431 105 A N -0.587 122.128 122.820 -0.176 0.000 2.070 105 A HA 0.003 4.312 4.320 -0.017 0.000 0.220 105 A C 2.302 179.443 177.584 -0.739 0.000 1.159 105 A CA 1.402 53.302 52.037 -0.229 0.000 0.656 105 A CB -1.066 17.969 19.000 0.058 0.000 0.800 105 A HN 0.620 nan 8.150 nan 0.000 0.453 106 A N -0.236 121.970 122.820 -1.023 0.000 2.206 106 A HA 0.419 4.729 4.320 -0.017 0.000 0.211 106 A C 1.435 178.671 177.584 -0.581 0.000 1.158 106 A CA 0.665 51.905 52.037 -1.328 0.000 0.761 106 A CB -0.957 17.489 19.000 -0.923 0.000 0.801 106 A HN 0.688 nan 8.150 nan 0.000 0.473 107 G N -0.470 108.093 108.800 -0.394 0.000 2.636 107 G HA2 0.365 4.315 3.960 -0.017 0.000 0.246 107 G HA3 0.365 4.315 3.960 -0.017 0.000 0.246 107 G C 0.098 174.866 174.900 -0.220 0.000 1.216 107 G CA 0.060 45.014 45.100 -0.243 0.000 0.854 107 G HN 0.210 nan 8.290 nan 0.000 0.572 108 T N 2.839 117.306 114.554 -0.145 0.000 2.778 108 T HA 0.048 4.388 4.350 -0.017 0.000 0.282 108 T C 0.552 175.174 174.700 -0.130 0.000 0.983 108 T CA 0.044 62.078 62.100 -0.110 0.000 1.193 108 T CB 0.222 69.049 68.868 -0.067 0.000 0.938 108 T HN 0.351 nan 8.240 nan 0.000 0.523 109 K N 2.928 123.258 120.400 -0.115 0.000 2.477 109 K HA 0.080 4.390 4.320 -0.017 0.000 0.275 109 K C 1.463 177.994 176.600 -0.116 0.000 1.054 109 K CA 0.956 57.170 56.287 -0.121 0.000 1.135 109 K CB -0.311 32.141 32.500 -0.080 0.000 0.854 109 K HN 1.068 nan 8.250 nan 0.000 0.484 110 G N 2.827 111.527 108.800 -0.166 0.000 2.231 110 G HA2 -0.245 3.705 3.960 -0.017 0.000 0.206 110 G HA3 -0.245 3.705 3.960 -0.017 0.000 0.206 110 G C 0.352 175.167 174.900 -0.141 0.000 0.996 110 G CA -0.139 44.889 45.100 -0.119 0.000 0.645 110 G HN 0.510 nan 8.290 nan 0.000 0.498 111 K N 0.308 120.560 120.400 -0.247 0.000 3.012 111 K HA 0.280 4.590 4.320 -0.017 0.000 0.207 111 K C 0.120 176.451 176.600 -0.448 0.000 1.130 111 K CA -0.384 55.722 56.287 -0.302 0.000 1.021 111 K CB 0.818 33.289 32.500 -0.048 0.000 0.736 111 K HN 0.230 nan 8.250 nan 0.000 0.448 112 R N 0.697 120.838 120.500 -0.597 0.000 2.393 112 R HA 0.401 4.731 4.340 -0.017 0.000 0.315 112 R C -1.144 174.805 176.300 -0.584 0.000 0.952 112 R CA -0.587 55.241 56.100 -0.454 0.000 0.842 112 R CB 1.044 31.167 30.300 -0.295 0.000 1.163 112 R HN 0.014 nan 8.270 nan 0.000 0.450 113 Y N 0.388 120.498 120.300 -0.317 0.000 2.499 113 Y HA 0.664 5.204 4.550 -0.016 0.000 0.347 113 Y C -0.002 175.842 175.900 -0.092 0.000 0.987 113 Y CA -1.097 56.877 58.100 -0.211 0.000 1.044 113 Y CB 2.300 40.522 38.460 -0.398 0.000 1.245 113 Y HN 0.598 nan 8.280 nan 0.000 0.461 114 A N 2.953 125.874 122.820 0.168 0.000 2.355 114 A HA 0.795 5.105 4.320 -0.017 0.000 0.324 114 A C -1.149 176.547 177.584 0.187 0.000 1.117 114 A CA -0.790 51.338 52.037 0.151 0.000 0.785 114 A CB 0.861 19.922 19.000 0.102 0.000 1.254 114 A HN 0.771 nan 8.150 nan 0.000 0.453 115 L N 1.921 123.256 121.223 0.186 0.000 2.399 115 L HA 0.270 4.599 4.340 -0.017 0.000 0.266 115 L C -1.470 175.458 176.870 0.096 0.000 1.114 115 L CA -1.776 53.166 54.840 0.169 0.000 0.804 115 L CB 1.220 43.398 42.059 0.198 0.000 1.146 115 L HN 0.515 nan 8.230 nan 0.000 0.451 116 P HA -0.150 nan 4.420 nan 0.000 0.218 116 P C 0.445 177.530 177.300 -0.358 0.000 1.146 116 P CA 1.606 64.592 63.100 -0.190 0.000 0.813 116 P CB 0.156 31.677 31.700 -0.299 0.000 0.778 117 H N -2.880 116.257 119.070 0.112 0.000 2.893 117 H HA 0.462 5.009 4.556 -0.016 0.000 0.270 117 H C 0.658 176.059 175.328 0.122 0.000 1.095 117 H CA -0.322 55.794 56.048 0.112 0.000 1.186 117 H CB -0.054 29.762 29.762 0.089 0.000 1.562 117 H HN 0.009 nan 8.280 nan 0.000 0.536 118 A N 1.593 124.527 122.820 0.189 0.000 2.555 118 A HA 0.184 4.494 4.320 -0.017 0.000 0.233 118 A C 0.205 177.895 177.584 0.178 0.000 1.060 118 A CA 0.248 52.384 52.037 0.165 0.000 0.759 118 A CB 0.138 19.225 19.000 0.144 0.000 0.995 118 A HN 0.471 nan 8.150 nan 0.000 0.506 119 R N 0.780 121.382 120.500 0.169 0.000 2.534 119 R HA 0.522 4.851 4.340 -0.017 0.000 0.301 119 R C -1.535 174.860 176.300 0.158 0.000 0.961 119 R CA -0.631 55.610 56.100 0.236 0.000 0.871 119 R CB 1.646 32.078 30.300 0.220 0.000 1.170 119 R HN 0.579 nan 8.270 nan 0.000 0.446 120 I N 3.865 124.527 120.570 0.153 0.000 2.331 120 I HA 0.256 4.415 4.170 -0.017 0.000 0.292 120 I C -0.857 175.334 176.117 0.123 0.000 0.998 120 I CA -0.318 60.947 61.300 -0.059 0.000 1.267 120 I CB 1.251 38.958 38.000 -0.488 0.000 1.386 120 I HN 0.325 nan 8.210 nan 0.000 0.476 121 L N 7.225 128.487 121.223 0.066 0.000 2.362 121 L HA 0.577 4.907 4.340 -0.017 0.000 0.275 121 L C -0.311 176.650 176.870 0.152 0.000 0.998 121 L CA -0.266 54.686 54.840 0.187 0.000 0.820 121 L CB 1.551 43.693 42.059 0.139 0.000 1.270 121 L HN 0.458 nan 8.230 nan 0.000 0.415 122 M N 2.609 122.362 119.600 0.256 0.000 2.367 122 M HA 0.499 4.968 4.480 -0.017 0.000 0.339 122 M C -0.930 175.562 176.300 0.319 0.000 1.177 122 M CA -0.530 54.934 55.300 0.274 0.000 1.068 122 M CB 1.590 34.390 32.600 0.333 0.000 1.602 122 M HN 0.522 nan 8.290 nan 0.000 0.457 123 H N 0.619 119.801 119.070 0.188 0.000 2.974 123 H HA 0.253 4.799 4.556 -0.017 0.000 0.366 123 H C -1.293 174.160 175.328 0.208 0.000 1.155 123 H CA -0.533 55.614 56.048 0.165 0.000 1.186 123 H CB 1.557 31.393 29.762 0.123 0.000 1.799 123 H HN 0.492 nan 8.280 nan 0.000 0.541 124 Q N 5.284 124.929 119.800 -0.258 0.000 2.244 124 Q HA 0.135 4.464 4.340 -0.017 0.000 0.276 124 Q C -2.021 173.791 176.000 -0.312 0.000 1.122 124 Q CA -1.268 54.450 55.803 -0.143 0.000 0.920 124 Q CB 0.665 29.334 28.738 -0.116 0.000 1.186 124 Q HN 0.554 nan 8.270 nan 0.000 0.393 137 A N 1.577 124.398 122.820 0.002 0.000 2.070 137 A HA 0.007 4.317 4.320 -0.017 0.000 0.220 137 A C 1.951 179.543 177.584 0.013 0.000 1.159 137 A CA 2.080 54.121 52.037 0.007 0.000 0.656 137 A CB -0.823 18.180 19.000 0.006 0.000 0.800 137 A HN 0.522 nan 8.150 nan 0.000 0.453 138 I N -0.859 119.718 120.570 0.012 0.000 2.400 138 I HA -0.143 4.017 4.170 -0.017 0.000 0.248 138 I C 2.420 178.553 176.117 0.027 0.000 1.109 138 I CA 1.164 62.475 61.300 0.018 0.000 1.425 138 I CB -1.649 36.359 38.000 0.014 0.000 1.094 138 I HN 0.374 nan 8.210 nan 0.000 0.425 139 Q N 0.824 120.637 119.800 0.021 0.000 2.181 139 Q HA -0.156 4.174 4.340 -0.017 0.000 0.205 139 Q C 2.395 178.434 176.000 0.065 0.000 0.980 139 Q CA 2.195 58.017 55.803 0.032 0.000 0.862 139 Q CB -0.161 28.577 28.738 0.000 0.000 0.905 139 Q HN 0.558 nan 8.270 nan 0.000 0.429 140 A N 0.553 123.402 122.820 0.049 0.000 1.855 140 A HA -0.250 4.059 4.320 -0.017 0.000 0.215 140 A C 1.850 179.500 177.584 0.111 0.000 1.191 140 A CA 1.547 53.633 52.037 0.081 0.000 0.613 140 A CB -0.617 18.409 19.000 0.044 0.000 0.829 140 A HN 0.385 nan 8.150 nan 0.000 0.442 141 E N -0.643 119.596 120.200 0.065 0.000 2.086 141 E HA -0.325 4.015 4.350 -0.017 0.000 0.205 141 E C 2.321 178.947 176.600 0.044 0.000 1.027 141 E CA 2.055 58.482 56.400 0.045 0.000 0.830 141 E CB -0.172 29.546 29.700 0.029 0.000 0.751 141 E HN 0.736 nan 8.360 nan 0.000 0.456 142 Q N -0.580 119.253 119.800 0.055 0.000 2.030 142 Q HA -0.193 4.136 4.340 -0.017 0.000 0.204 142 Q C 1.987 178.015 176.000 0.047 0.000 0.986 142 Q CA 1.841 57.670 55.803 0.044 0.000 0.843 142 Q CB -0.277 28.492 28.738 0.052 0.000 0.904 142 Q HN 0.297 nan 8.270 nan 0.000 0.420 143 F N 0.660 120.585 119.950 -0.042 0.000 2.134 143 F HA -0.202 4.314 4.527 -0.018 0.000 0.299 143 F C 2.046 177.801 175.800 -0.074 0.000 1.097 143 F CA 1.272 59.235 58.000 -0.061 0.000 1.264 143 F CB -0.408 38.559 39.000 -0.054 0.000 1.001 143 F HN 0.051 nan 8.300 nan 0.000 0.479 144 A N -0.315 122.514 122.820 0.016 0.000 1.908 144 A HA -0.170 4.140 4.320 -0.017 0.000 0.218 144 A C 2.332 179.809 177.584 -0.179 0.000 1.181 144 A CA 2.096 54.088 52.037 -0.074 0.000 0.627 144 A CB -1.392 17.621 19.000 0.022 0.000 0.818 144 A HN 0.281 nan 8.150 nan 0.000 0.445 145 V N 1.296 121.129 119.914 -0.136 0.000 2.307 145 V HA -0.228 3.881 4.120 -0.017 0.000 0.245 145 V C 2.462 178.436 176.094 -0.201 0.000 1.045 145 V CA 1.817 64.041 62.300 -0.127 0.000 1.024 145 V CB -0.668 31.112 31.823 -0.072 0.000 0.651 145 V HN 0.659 nan 8.190 nan 0.000 0.449 146 I N -0.127 120.280 120.570 -0.272 0.000 2.361 146 I HA -0.238 3.921 4.170 -0.017 0.000 0.251 146 I C 2.351 178.177 176.117 -0.485 0.000 1.133 146 I CA 1.857 62.956 61.300 -0.334 0.000 1.413 146 I CB -1.294 36.506 38.000 -0.332 0.000 1.073 146 I HN 0.344 nan 8.210 nan 0.000 0.424 147 K N 1.764 121.768 120.400 -0.660 0.000 2.057 147 K HA -0.202 4.108 4.320 -0.017 0.000 0.206 147 K C 2.313 178.568 176.600 -0.575 0.000 1.050 147 K CA 1.433 57.254 56.287 -0.777 0.000 0.935 147 K CB 0.021 32.032 32.500 -0.816 0.000 0.715 147 K HN 0.193 nan 8.250 nan 0.000 0.439 148 K N 0.540 120.758 120.400 -0.303 0.000 2.026 148 K HA -0.158 4.152 4.320 -0.017 0.000 0.208 148 K C 1.989 178.520 176.600 -0.115 0.000 1.048 148 K CA 1.465 57.681 56.287 -0.119 0.000 0.929 148 K CB 0.082 32.542 32.500 -0.066 0.000 0.713 148 K HN 0.070 nan 8.250 nan 0.000 0.439 149 E N 0.525 120.628 120.200 -0.161 0.000 2.110 149 E HA -0.219 4.121 4.350 -0.017 0.000 0.193 149 E C 1.832 178.340 176.600 -0.153 0.000 0.988 149 E CA 1.042 57.367 56.400 -0.126 0.000 0.804 149 E CB -0.116 29.518 29.700 -0.109 0.000 0.745 149 E HN 0.408 nan 8.360 nan 0.000 0.458 150 M N -0.391 119.039 119.600 -0.284 0.000 2.156 150 M HA -0.134 4.335 4.480 -0.017 0.000 0.264 150 M C 1.773 178.042 176.300 -0.052 0.000 1.067 150 M CA 1.242 56.338 55.300 -0.339 0.000 1.131 150 M CB -0.328 31.892 32.600 -0.633 0.000 1.368 150 M HN -0.039 nan 8.290 nan 0.000 0.416 151 F N 0.805 120.696 119.950 -0.098 0.000 2.134 151 F HA -0.142 4.375 4.527 -0.017 0.000 0.299 151 F C 2.778 178.541 175.800 -0.061 0.000 1.097 151 F CA 1.520 59.495 58.000 -0.042 0.000 1.264 151 F CB -1.310 37.664 39.000 -0.043 0.000 1.001 151 F HN 0.290 nan 8.300 nan 0.000 0.479 152 R N 0.499 121.055 120.500 0.093 0.000 2.070 152 R HA -0.159 4.170 4.340 -0.017 0.000 0.233 152 R C 2.215 178.445 176.300 -0.116 0.000 1.137 152 R CA 1.508 57.600 56.100 -0.013 0.000 0.945 152 R CB -0.611 29.667 30.300 -0.036 0.000 0.845 152 R HN 0.285 nan 8.270 nan 0.000 0.430 153 L N 0.582 121.703 121.223 -0.170 0.000 2.141 153 L HA -0.125 4.205 4.340 -0.017 0.000 0.209 153 L C 2.296 178.699 176.870 -0.780 0.000 1.094 153 L CA 1.439 55.966 54.840 -0.522 0.000 0.763 153 L CB -0.468 41.335 42.059 -0.426 0.000 0.908 153 L HN 0.409 nan 8.230 nan 0.000 0.437 154 N N -0.523 118.090 118.700 -0.146 0.000 2.142 154 N HA -0.188 4.542 4.740 -0.017 0.000 0.186 154 N C 1.938 177.422 175.510 -0.043 0.000 1.023 154 N CA 0.908 53.993 53.050 0.059 0.000 0.852 154 N CB 0.017 38.724 38.487 0.368 0.000 0.998 154 N HN 0.322 nan 8.380 nan 0.000 0.424 155 A N 1.755 124.536 122.820 -0.065 0.000 1.873 155 A HA -0.265 4.044 4.320 -0.017 0.000 0.218 155 A C 1.949 179.440 177.584 -0.155 0.000 1.193 155 A CA 2.045 54.020 52.037 -0.104 0.000 0.629 155 A CB -0.846 18.102 19.000 -0.086 0.000 0.826 155 A HN 0.663 nan 8.150 nan 0.000 0.447 156 E N -1.510 118.552 120.200 -0.229 0.000 2.208 156 E HA -0.156 4.184 4.350 -0.017 0.000 0.193 156 E C 1.594 178.135 176.600 -0.098 0.000 0.988 156 E CA 1.053 57.339 56.400 -0.191 0.000 0.828 156 E CB -0.406 29.179 29.700 -0.191 0.000 0.763 156 E HN 0.466 nan 8.360 nan 0.000 0.478 157 F N 2.200 122.088 119.950 -0.104 0.000 2.126 157 F HA -0.123 4.394 4.527 -0.017 0.000 0.299 157 F C 2.692 178.393 175.800 -0.166 0.000 1.096 157 F CA 1.778 59.696 58.000 -0.138 0.000 1.255 157 F CB -1.141 37.753 39.000 -0.176 0.000 0.997 157 F HN 0.254 nan 8.300 nan 0.000 0.479 158 T N -4.211 110.324 114.554 -0.031 0.000 3.040 158 T HA 0.405 4.744 4.350 -0.017 0.000 0.252 158 T C 1.755 176.308 174.700 -0.245 0.000 1.064 158 T CA 0.590 62.557 62.100 -0.222 0.000 1.110 158 T CB -0.017 68.619 68.868 -0.386 0.000 0.921 158 T HN 0.431 nan 8.240 nan 0.000 0.480 159 G N 1.430 110.119 108.800 -0.185 0.000 2.137 159 G HA2 -0.189 3.760 3.960 -0.017 0.000 0.237 159 G HA3 -0.189 3.760 3.960 -0.017 0.000 0.237 159 G C -0.172 174.593 174.900 -0.225 0.000 1.002 159 G CA -0.132 44.862 45.100 -0.176 0.000 0.702 159 G HN 0.607 nan 8.290 nan 0.000 0.515 160 Q N -0.222 119.413 119.800 -0.276 0.000 2.204 160 Q HA 0.537 4.866 4.340 -0.017 0.000 0.254 160 Q C -2.383 173.504 176.000 -0.188 0.000 0.981 160 Q CA -1.797 53.824 55.803 -0.302 0.000 0.897 160 Q CB 1.346 29.801 28.738 -0.472 0.000 1.273 160 Q HN 0.237 nan 8.270 nan 0.000 0.464 161 P HA 0.168 nan 4.420 nan 0.000 0.274 161 P C 0.725 177.967 177.300 -0.097 0.000 1.231 161 P CA -0.156 62.879 63.100 -0.108 0.000 0.790 161 P CB 0.691 32.337 31.700 -0.090 0.000 0.951 162 I N 1.291 121.813 120.570 -0.081 0.000 2.248 162 I HA -0.333 3.827 4.170 -0.017 0.000 0.248 162 I C 1.286 177.333 176.117 -0.117 0.000 1.107 162 I CA 1.894 63.146 61.300 -0.081 0.000 1.373 162 I CB 0.101 38.075 38.000 -0.043 0.000 1.055 162 I HN 0.336 nan 8.210 nan 0.000 0.418 163 E N 0.174 120.319 120.200 -0.090 0.000 2.152 163 E HA -0.224 4.116 4.350 -0.017 0.000 0.192 163 E C 2.095 178.642 176.600 -0.088 0.000 0.983 163 E CA 0.804 57.149 56.400 -0.091 0.000 0.818 163 E CB -0.286 29.379 29.700 -0.058 0.000 0.758 163 E HN 0.382 nan 8.360 nan 0.000 0.467 164 R N 0.791 121.252 120.500 -0.065 0.000 2.075 164 R HA -0.070 4.259 4.340 -0.017 0.000 0.232 164 R C 1.946 178.261 176.300 0.024 0.000 1.126 164 R CA 1.096 57.189 56.100 -0.011 0.000 0.963 164 R CB -0.285 30.001 30.300 -0.023 0.000 0.858 164 R HN 0.081 nan 8.270 nan 0.000 0.435 165 I N 1.081 121.634 120.570 -0.028 0.000 2.151 165 I HA -0.271 3.889 4.170 -0.017 0.000 0.243 165 I C 2.204 178.142 176.117 -0.299 0.000 1.080 165 I CA 1.710 62.977 61.300 -0.054 0.000 1.339 165 I CB -1.141 36.802 38.000 -0.096 0.000 1.039 165 I HN 0.402 nan 8.210 nan 0.000 0.409 166 E N 0.725 120.640 120.200 -0.475 0.000 2.015 166 E HA -0.170 4.169 4.350 -0.017 0.000 0.191 166 E C 2.342 178.803 176.600 -0.232 0.000 0.991 166 E CA 1.526 57.565 56.400 -0.601 0.000 0.802 166 E CB -0.101 29.349 29.700 -0.416 0.000 0.759 166 E HN 0.422 nan 8.360 nan 0.000 0.447 167 A N 1.123 123.874 122.820 -0.114 0.000 1.917 167 A HA -0.269 4.041 4.320 -0.017 0.000 0.219 167 A C 1.823 179.415 177.584 0.013 0.000 1.182 167 A CA 2.186 54.205 52.037 -0.031 0.000 0.633 167 A CB -0.722 18.271 19.000 -0.011 0.000 0.819 167 A HN 0.278 nan 8.150 nan 0.000 0.448 168 D N -0.380 120.048 120.400 0.046 0.000 2.097 168 D HA -0.063 4.567 4.640 -0.017 0.000 0.197 168 D C 2.358 178.731 176.300 0.122 0.000 0.984 168 D CA 1.459 55.524 54.000 0.108 0.000 0.826 168 D CB -0.497 40.430 40.800 0.212 0.000 0.973 168 D HN 0.363 nan 8.370 nan 0.000 0.460 169 S N 0.996 116.759 115.700 0.105 0.000 2.368 169 S HA -0.233 4.226 4.470 -0.017 0.000 0.226 169 S C 1.492 176.167 174.600 0.125 0.000 1.044 169 S CA 2.002 60.289 58.200 0.145 0.000 1.062 169 S CB -0.529 62.755 63.200 0.140 0.000 0.931 169 S HN 0.474 nan 8.310 nan 0.000 0.440 170 D N 1.344 121.789 120.400 0.075 0.000 2.219 170 D HA -0.157 4.473 4.640 -0.017 0.000 0.205 170 D C 1.539 177.893 176.300 0.090 0.000 0.970 170 D CA 0.722 54.768 54.000 0.076 0.000 0.851 170 D CB -0.370 40.464 40.800 0.058 0.000 0.943 170 D HN 0.575 nan 8.370 nan 0.000 0.488 171 R N 0.381 120.931 120.500 0.084 0.000 2.449 171 R HA 0.110 4.439 4.340 -0.017 0.000 0.262 171 R C -0.423 175.943 176.300 0.110 0.000 1.006 171 R CA -0.208 55.941 56.100 0.082 0.000 1.104 171 R CB -0.589 29.742 30.300 0.052 0.000 1.206 171 R HN -0.205 nan 8.270 nan 0.000 0.538 172 D N 1.854 122.349 120.400 0.159 0.000 2.704 172 D HA -0.208 4.422 4.640 -0.017 0.000 0.232 172 D C -0.639 175.768 176.300 0.178 0.000 1.183 172 D CA 0.993 55.114 54.000 0.202 0.000 0.647 172 D CB -0.415 40.503 40.800 0.197 0.000 1.013 172 D HN 0.520 nan 8.370 nan 0.000 0.415 173 R N 1.069 121.648 120.500 0.131 0.000 2.484 173 R HA 0.163 4.492 4.340 -0.017 0.000 0.293 173 R C 0.582 176.915 176.300 0.054 0.000 1.023 173 R CA -0.101 55.991 56.100 -0.013 0.000 1.037 173 R CB 0.460 30.695 30.300 -0.109 0.000 0.951 173 R HN 0.379 nan 8.270 nan 0.000 0.418 174 W N 4.932 126.085 121.300 -0.245 0.000 2.736 174 W HA 0.558 5.208 4.660 -0.016 0.000 0.355 174 W C -1.994 174.283 176.519 -0.403 0.000 1.102 174 W CA -1.330 55.942 57.345 -0.123 0.000 1.164 174 W CB 0.588 30.028 29.460 -0.034 0.000 1.422 174 W HN 0.345 nan 8.180 nan 0.000 0.572 175 F N 1.221 121.140 119.950 -0.052 0.000 2.561 175 F HA 0.321 4.838 4.527 -0.018 0.000 0.313 175 F C 0.897 176.661 175.800 -0.060 0.000 1.126 175 F CA -0.787 57.066 58.000 -0.246 0.000 0.918 175 F CB 1.865 40.803 39.000 -0.104 0.000 1.199 175 F HN 0.359 nan 8.300 nan 0.000 0.444 176 T N -0.877 113.653 114.554 -0.040 0.000 2.698 176 T HA 0.469 4.809 4.350 -0.017 0.000 0.295 176 T C 1.295 176.090 174.700 0.160 0.000 1.007 176 T CA -0.063 62.122 62.100 0.142 0.000 0.980 176 T CB 1.047 69.948 68.868 0.056 0.000 1.036 176 T HN 0.698 nan 8.240 nan 0.000 0.526 177 A N 0.874 123.771 122.820 0.129 0.000 1.865 177 A HA 0.134 4.444 4.320 -0.017 0.000 0.217 177 A C 2.732 180.372 177.584 0.092 0.000 1.191 177 A CA 2.146 54.243 52.037 0.100 0.000 0.623 177 A CB -1.696 17.340 19.000 0.060 0.000 0.826 177 A HN 1.269 nan 8.150 nan 0.000 0.444 178 A N -0.238 122.622 122.820 0.067 0.000 1.892 178 A HA -0.255 4.055 4.320 -0.017 0.000 0.218 178 A C 1.921 179.560 177.584 0.091 0.000 1.188 178 A CA 1.960 54.033 52.037 0.060 0.000 0.631 178 A CB -0.703 18.319 19.000 0.037 0.000 0.822 178 A HN 0.660 nan 8.150 nan 0.000 0.447 179 E N -0.640 119.628 120.200 0.113 0.000 2.204 179 E HA -0.028 4.312 4.350 -0.017 0.000 0.194 179 E C 2.180 178.990 176.600 0.350 0.000 0.989 179 E CA 0.766 57.279 56.400 0.188 0.000 0.824 179 E CB -0.220 29.546 29.700 0.109 0.000 0.756 179 E HN 0.650 nan 8.360 nan 0.000 0.477 180 A N 0.942 123.937 122.820 0.292 0.000 1.930 180 A HA -0.083 4.226 4.320 -0.017 0.000 0.215 180 A C 2.095 179.804 177.584 0.209 0.000 1.176 180 A CA 0.541 52.745 52.037 0.280 0.000 0.632 180 A CB -0.322 18.772 19.000 0.157 0.000 0.819 180 A HN 0.240 nan 8.150 nan 0.000 0.445 181 L N -0.329 120.967 121.223 0.122 0.000 2.131 181 L HA -0.101 4.228 4.340 -0.017 0.000 0.210 181 L C 1.990 178.876 176.870 0.027 0.000 1.092 181 L CA 2.574 57.439 54.840 0.042 0.000 0.759 181 L CB -0.378 41.693 42.059 0.021 0.000 0.903 181 L HN 0.389 nan 8.230 nan 0.000 0.435 182 E N -1.626 118.624 120.200 0.083 0.000 2.122 182 E HA -0.199 4.141 4.350 -0.017 0.000 0.190 182 E C 1.989 178.628 176.600 0.065 0.000 0.977 182 E CA 1.093 57.532 56.400 0.065 0.000 0.820 182 E CB -0.400 29.357 29.700 0.095 0.000 0.770 182 E HN 0.624 nan 8.360 nan 0.000 0.462 183 Y N -1.029 119.249 120.300 -0.036 0.000 2.395 183 Y HA 0.087 4.627 4.550 -0.017 0.000 0.293 183 Y C 1.325 177.006 175.900 -0.364 0.000 1.123 183 Y CA 1.598 59.606 58.100 -0.154 0.000 1.227 183 Y CB 0.577 38.958 38.460 -0.131 0.000 1.012 183 Y HN 0.146 nan 8.280 nan 0.000 0.552 184 G N -2.132 106.551 108.800 -0.194 0.000 2.227 184 G HA2 -0.257 3.692 3.960 -0.017 0.000 0.168 184 G HA3 -0.257 3.692 3.960 -0.017 0.000 0.168 184 G C 0.791 175.545 174.900 -0.245 0.000 1.006 184 G CA 0.055 44.993 45.100 -0.271 0.000 0.684 184 G HN 0.357 nan 8.290 nan 0.000 0.489 185 F N 1.035 120.955 119.950 -0.050 0.000 2.216 185 F HA 0.272 4.790 4.527 -0.016 0.000 0.300 185 F C 1.703 177.420 175.800 -0.138 0.000 1.085 185 F CA 1.647 59.586 58.000 -0.102 0.000 1.326 185 F CB -0.027 38.872 39.000 -0.167 0.000 1.027 185 F HN 0.373 nan 8.300 nan 0.000 0.497 186 V N -4.208 115.725 119.914 0.032 0.000 3.130 186 V HA 0.425 4.535 4.120 -0.017 0.000 0.310 186 V C -0.309 175.665 176.094 -0.199 0.000 1.158 186 V CA -0.910 61.331 62.300 -0.100 0.000 1.029 186 V CB 2.051 33.834 31.823 -0.066 0.000 1.057 186 V HN -0.088 nan 8.190 nan 0.000 0.436 187 D N -0.697 119.485 120.400 -0.363 0.000 2.388 187 D HA 0.202 4.831 4.640 -0.017 0.000 0.208 187 D C -0.011 175.788 176.300 -0.835 0.000 1.035 187 D CA 0.841 54.487 54.000 -0.591 0.000 0.875 187 D CB 0.337 40.705 40.800 -0.721 0.000 0.984 187 D HN 0.713 nan 8.370 nan 0.000 0.508 188 H N -0.328 118.610 119.070 -0.220 0.000 2.930 188 H HA 0.445 4.991 4.556 -0.017 0.000 0.371 188 H C -0.534 174.801 175.328 0.012 0.000 1.169 188 H CA -0.541 55.447 56.048 -0.100 0.000 1.157 188 H CB 2.202 31.902 29.762 -0.103 0.000 1.789 188 H HN -0.179 nan 8.280 nan 0.000 0.547 189 I N 2.944 123.626 120.570 0.187 0.000 2.355 189 I HA 0.122 4.281 4.170 -0.017 0.000 0.288 189 I C -0.172 176.053 176.117 0.180 0.000 0.999 189 I CA -0.776 60.619 61.300 0.158 0.000 1.163 189 I CB 1.475 39.530 38.000 0.091 0.000 1.316 189 I HN 0.273 nan 8.210 nan 0.000 0.454 190 I N 7.162 127.854 120.570 0.204 0.000 2.301 190 I HA 0.281 4.441 4.170 -0.017 0.000 0.292 190 I C 0.340 176.527 176.117 0.117 0.000 1.046 190 I CA 0.645 62.049 61.300 0.174 0.000 1.282 190 I CB 0.677 38.790 38.000 0.188 0.000 1.409 190 I HN 0.527 nan 8.210 nan 0.000 0.484 191 T N 0.000 114.607 114.554 0.089 0.000 3.816 191 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 191 T CA 0.000 62.142 62.100 0.070 0.000 1.349 191 T CB 0.000 68.902 68.868 0.057 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658