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 2cby_1_D 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 FVDHIITRAH V 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 0.000 174.574 174.600 -0.044 0.000 1.055 15 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 15 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 16 L N 2.364 123.552 121.223 -0.058 0.000 2.013 16 L HA 0.001 4.341 4.340 -0.000 0.000 0.212 16 L C 2.426 179.216 176.870 -0.132 0.000 1.073 16 L CA 3.036 57.824 54.840 -0.086 0.000 0.753 16 L CB -1.276 40.731 42.059 -0.086 0.000 0.890 16 L HN 0.982 nan 8.230 nan 0.000 0.432 17 T N -0.557 113.915 114.554 -0.137 0.000 2.652 17 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 17 T C 1.513 176.085 174.700 -0.214 0.000 1.039 17 T CA 1.602 63.564 62.100 -0.230 0.000 1.153 17 T CB -0.438 68.349 68.868 -0.137 0.000 0.863 17 T HN 0.409 nan 8.240 nan 0.000 0.428 18 D N 0.681 121.058 120.400 -0.039 0.000 2.104 18 D HA -0.076 4.564 4.640 -0.000 0.000 0.194 18 D C 2.362 178.662 176.300 -0.000 0.000 0.994 18 D CA 1.171 55.200 54.000 0.048 0.000 0.830 18 D CB -0.630 40.198 40.800 0.046 0.000 0.959 18 D HN 0.285 nan 8.370 nan 0.000 0.452 19 S N -0.361 115.311 115.700 -0.047 0.000 2.382 19 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 19 S C 2.105 176.654 174.600 -0.085 0.000 1.027 19 S CA 0.938 59.107 58.200 -0.051 0.000 0.991 19 S CB -0.256 62.911 63.200 -0.054 0.000 0.823 19 S HN 0.051 nan 8.310 nan 0.000 0.469 20 V N 0.671 120.483 119.914 -0.171 0.000 2.261 20 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 20 V C 2.015 177.982 176.094 -0.213 0.000 1.047 20 V CA 2.082 64.236 62.300 -0.244 0.000 1.015 20 V CB -1.011 30.585 31.823 -0.379 0.000 0.642 20 V HN 0.622 nan 8.190 nan 0.000 0.446 21 Y N 0.329 120.537 120.300 -0.153 0.000 2.207 21 Y HA -0.291 4.259 4.550 -0.000 0.000 0.287 21 Y C 2.697 178.549 175.900 -0.079 0.000 1.156 21 Y CA 1.768 59.777 58.100 -0.153 0.000 1.182 21 Y CB -0.078 38.296 38.460 -0.142 0.000 0.979 21 Y HN 0.328 nan 8.280 nan 0.000 0.521 22 E N 0.533 120.791 120.200 0.095 0.000 2.051 22 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 22 E C 2.242 178.858 176.600 0.027 0.000 0.991 22 E CA 1.109 57.541 56.400 0.052 0.000 0.799 22 E CB 0.015 29.734 29.700 0.031 0.000 0.748 22 E HN 0.295 nan 8.360 nan 0.000 0.449 23 R N 0.252 120.750 120.500 -0.003 0.000 2.091 23 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 23 R C 2.614 178.914 176.300 -0.000 0.000 1.136 23 R CA 1.258 57.351 56.100 -0.013 0.000 0.959 23 R CB -0.662 29.615 30.300 -0.039 0.000 0.856 23 R HN 0.329 nan 8.270 nan 0.000 0.437 24 L N 0.594 121.819 121.223 0.004 0.000 2.079 24 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 24 L C 2.450 179.360 176.870 0.066 0.000 1.081 24 L CA 0.657 55.516 54.840 0.031 0.000 0.752 24 L CB -0.395 41.693 42.059 0.048 0.000 0.896 24 L HN 0.125 nan 8.230 nan 0.000 0.433 25 L N -0.492 120.774 121.223 0.072 0.000 2.081 25 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 25 L C 2.584 179.485 176.870 0.050 0.000 1.080 25 L CA 1.735 56.616 54.840 0.068 0.000 0.754 25 L CB -0.537 41.557 42.059 0.058 0.000 0.893 25 L HN 0.126 nan 8.230 nan 0.000 0.433 26 S N -0.852 114.869 115.700 0.035 0.000 2.474 26 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 26 S C 1.418 176.034 174.600 0.027 0.000 0.997 26 S CA 0.782 58.998 58.200 0.026 0.000 0.949 26 S CB -0.199 63.010 63.200 0.015 0.000 0.766 26 S HN 0.476 nan 8.310 nan 0.000 0.517 27 E N 0.570 120.790 120.200 0.033 0.000 2.463 27 E HA 0.185 4.535 4.350 -0.000 0.000 0.193 27 E C -0.100 176.532 176.600 0.053 0.000 1.041 27 E CA -0.100 56.320 56.400 0.033 0.000 0.879 27 E CB 0.136 29.849 29.700 0.021 0.000 0.997 27 E HN 0.357 nan 8.360 nan 0.000 0.478 28 R N 0.198 120.735 120.500 0.062 0.000 3.418 28 R HA -0.148 4.192 4.340 -0.000 0.000 0.274 28 R C -0.438 175.929 176.300 0.112 0.000 1.108 28 R CA 0.431 56.576 56.100 0.076 0.000 0.741 28 R CB -2.289 28.049 30.300 0.064 0.000 1.223 28 R HN 0.154 nan 8.270 nan 0.000 0.434 29 I N 1.275 121.927 120.570 0.136 0.000 2.436 29 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 29 I C 0.371 176.647 176.117 0.265 0.000 1.010 29 I CA -0.772 60.657 61.300 0.216 0.000 1.098 29 I CB 1.754 39.871 38.000 0.196 0.000 1.266 29 I HN 0.020 nan 8.210 nan 0.000 0.434 30 I N 5.036 125.788 120.570 0.305 0.000 2.740 30 I HA 0.465 4.635 4.170 -0.000 0.000 0.303 30 I C -1.183 175.174 176.117 0.400 0.000 1.044 30 I CA -0.704 60.771 61.300 0.291 0.000 1.064 30 I CB 2.385 40.480 38.000 0.159 0.000 1.249 30 I HN 0.277 nan 8.210 nan 0.000 0.433 31 F N 4.500 124.449 119.950 -0.002 0.000 2.482 31 F HA 0.459 4.986 4.527 -0.000 0.000 0.331 31 F C -0.282 175.501 175.800 -0.029 0.000 1.115 31 F CA -0.638 57.366 58.000 0.007 0.000 0.955 31 F CB 1.735 40.690 39.000 -0.076 0.000 1.136 31 F HN 0.142 nan 8.300 nan 0.000 0.452 32 L N 3.500 124.780 121.223 0.095 0.000 2.297 32 L HA 0.448 4.788 4.340 -0.000 0.000 0.277 32 L C 0.514 177.443 176.870 0.099 0.000 1.040 32 L CA -0.013 54.873 54.840 0.077 0.000 0.867 32 L CB 0.688 42.778 42.059 0.052 0.000 1.244 32 L HN 0.874 nan 8.230 nan 0.000 0.433 33 G N 1.479 110.362 108.800 0.137 0.000 3.519 33 G HA2 0.209 4.169 3.960 -0.000 0.000 0.269 33 G HA3 0.209 4.169 3.960 -0.000 0.000 0.269 33 G C 0.161 175.124 174.900 0.105 0.000 1.028 33 G CA 0.462 45.663 45.100 0.168 0.000 0.809 33 G HN 0.601 nan 8.290 nan 0.000 0.521 34 S N -0.675 115.067 115.700 0.071 0.000 2.819 34 S HA 0.549 5.019 4.470 -0.000 0.000 0.299 34 S C -0.583 174.041 174.600 0.040 0.000 1.192 34 S CA -0.923 57.307 58.200 0.050 0.000 0.847 34 S CB 1.268 64.493 63.200 0.042 0.000 1.224 34 S HN 0.338 nan 8.310 nan 0.000 0.537 35 E N 0.219 120.436 120.200 0.029 0.000 2.398 35 E HA 0.432 4.782 4.350 -0.000 0.000 0.263 35 E C -0.844 175.775 176.600 0.031 0.000 1.046 35 E CA -0.933 55.483 56.400 0.027 0.000 0.908 35 E CB 0.460 30.171 29.700 0.017 0.000 0.963 35 E HN 0.356 nan 8.360 nan 0.000 0.431 36 V N 4.521 124.457 119.914 0.037 0.000 2.397 36 V HA 0.053 4.173 4.120 -0.000 0.000 0.262 36 V C 0.293 176.406 176.094 0.033 0.000 1.047 36 V CA 0.187 62.511 62.300 0.040 0.000 1.003 36 V CB -1.340 30.513 31.823 0.051 0.000 1.037 36 V HN 0.816 nan 8.190 nan 0.000 0.480 37 N N 2.264 120.981 118.700 0.029 0.000 3.038 37 N HA 0.372 5.112 4.740 -0.000 0.000 0.307 37 N C -0.095 175.430 175.510 0.024 0.000 1.441 37 N CA -0.905 52.160 53.050 0.024 0.000 0.772 37 N CB 1.446 39.944 38.487 0.019 0.000 1.651 37 N HN 0.172 nan 8.380 nan 0.000 0.593 38 D N 0.201 120.613 120.400 0.021 0.000 2.123 38 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 38 D C 1.420 177.731 176.300 0.019 0.000 0.992 38 D CA 1.279 55.291 54.000 0.021 0.000 0.833 38 D CB -0.049 40.761 40.800 0.017 0.000 0.954 38 D HN 0.492 nan 8.370 nan 0.000 0.455 39 E N 0.347 120.556 120.200 0.016 0.000 2.047 39 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 39 E C 2.255 178.863 176.600 0.014 0.000 0.987 39 E CA 0.344 56.752 56.400 0.013 0.000 0.799 39 E CB -0.062 29.644 29.700 0.011 0.000 0.752 39 E HN 0.190 nan 8.360 nan 0.000 0.449 40 I N 1.137 121.716 120.570 0.016 0.000 2.179 40 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 40 I C 2.522 178.653 176.117 0.023 0.000 1.088 40 I CA 1.182 62.492 61.300 0.016 0.000 1.357 40 I CB -1.601 36.412 38.000 0.021 0.000 1.051 40 I HN -0.011 nan 8.210 nan 0.000 0.409 41 A N 1.272 124.110 122.820 0.030 0.000 1.917 41 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 41 A C 2.094 179.696 177.584 0.030 0.000 1.182 41 A CA 2.102 54.161 52.037 0.037 0.000 0.633 41 A CB -0.765 18.259 19.000 0.041 0.000 0.819 41 A HN 0.449 nan 8.150 nan 0.000 0.448 42 N N -0.512 118.202 118.700 0.023 0.000 2.120 42 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 42 N C 1.851 177.371 175.510 0.016 0.000 1.024 42 N CA 1.703 54.765 53.050 0.019 0.000 0.852 42 N CB -0.475 38.022 38.487 0.016 0.000 1.003 42 N HN 0.709 nan 8.380 nan 0.000 0.424 43 R N 0.788 121.295 120.500 0.012 0.000 2.115 43 R HA 0.090 4.430 4.340 -0.000 0.000 0.230 43 R C 2.115 178.420 176.300 0.008 0.000 1.111 43 R CA 0.661 56.765 56.100 0.005 0.000 0.976 43 R CB -0.219 30.078 30.300 -0.005 0.000 0.870 43 R HN 0.148 nan 8.270 nan 0.000 0.445 44 L N -0.080 121.153 121.223 0.016 0.000 2.072 44 L HA -0.180 4.160 4.340 -0.000 0.000 0.205 44 L C 2.424 179.312 176.870 0.029 0.000 1.079 44 L CA 1.191 56.046 54.840 0.025 0.000 0.752 44 L CB -0.353 41.729 42.059 0.037 0.000 0.906 44 L HN 0.439 nan 8.230 nan 0.000 0.436 45 C N -0.317 119.000 119.300 0.029 0.000 2.429 45 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 45 C C 3.079 178.081 174.990 0.020 0.000 1.262 45 C CA 0.673 59.707 59.018 0.025 0.000 1.733 45 C CB -1.095 26.661 27.740 0.026 0.000 2.010 45 C HN 0.624 nan 8.230 nan 0.000 0.483 46 A N 0.169 123.000 122.820 0.018 0.000 1.908 46 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 46 A C 2.088 179.683 177.584 0.017 0.000 1.181 46 A CA 1.872 53.918 52.037 0.015 0.000 0.627 46 A CB -0.625 18.383 19.000 0.013 0.000 0.818 46 A HN 0.759 nan 8.150 nan 0.000 0.445 47 Q N -0.720 119.092 119.800 0.019 0.000 2.083 47 Q HA -0.030 4.310 4.340 -0.000 0.000 0.198 47 Q C 2.052 178.068 176.000 0.028 0.000 0.969 47 Q CA 1.301 57.118 55.803 0.024 0.000 0.838 47 Q CB -0.279 28.476 28.738 0.027 0.000 0.900 47 Q HN 0.737 nan 8.270 nan 0.000 0.436 48 I N 0.676 121.263 120.570 0.027 0.000 2.127 48 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 48 I C 2.146 178.274 176.117 0.017 0.000 1.075 48 I CA 1.266 62.580 61.300 0.024 0.000 1.334 48 I CB -0.266 37.745 38.000 0.019 0.000 1.040 48 I HN 0.203 nan 8.210 nan 0.000 0.405 49 L N -0.259 120.973 121.223 0.014 0.000 2.083 49 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 49 L C 2.536 179.414 176.870 0.013 0.000 1.083 49 L CA 0.890 55.737 54.840 0.011 0.000 0.752 49 L CB -0.540 41.524 42.059 0.009 0.000 0.899 49 L HN 0.304 nan 8.230 nan 0.000 0.433 50 L N -0.515 120.717 121.223 0.016 0.000 1.994 50 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 50 L C 2.300 179.181 176.870 0.018 0.000 1.071 50 L CA 1.802 56.652 54.840 0.017 0.000 0.745 50 L CB -0.541 41.529 42.059 0.019 0.000 0.892 50 L HN 0.034 nan 8.230 nan 0.000 0.431 51 L N 0.117 121.354 121.223 0.023 0.000 2.046 51 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 51 L C 2.730 179.612 176.870 0.020 0.000 1.077 51 L CA 2.021 56.877 54.840 0.026 0.000 0.747 51 L CB -1.835 40.244 42.059 0.034 0.000 0.896 51 L HN 0.403 nan 8.230 nan 0.000 0.432 52 A N -0.897 121.933 122.820 0.016 0.000 1.933 52 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 52 A C 2.478 180.068 177.584 0.010 0.000 1.175 52 A CA 1.763 53.807 52.037 0.011 0.000 0.628 52 A CB -0.769 18.234 19.000 0.006 0.000 0.814 52 A HN 0.404 nan 8.150 nan 0.000 0.444 53 A N -0.310 122.516 122.820 0.010 0.000 1.898 53 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 53 A C 1.929 179.520 177.584 0.011 0.000 1.181 53 A CA 1.565 53.608 52.037 0.009 0.000 0.620 53 A CB -0.480 18.526 19.000 0.009 0.000 0.819 53 A HN 0.621 nan 8.150 nan 0.000 0.442 54 E N -1.067 119.141 120.200 0.013 0.000 2.077 54 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 54 E C -0.255 176.353 176.600 0.014 0.000 0.989 54 E CA 1.111 57.519 56.400 0.014 0.000 0.800 54 E CB 0.148 29.858 29.700 0.017 0.000 0.746 54 E HN 0.487 nan 8.360 nan 0.000 0.452 55 D N -2.088 118.321 120.400 0.015 0.000 2.419 55 D HA 0.169 4.809 4.640 -0.000 0.000 0.219 55 D C -0.361 175.948 176.300 0.014 0.000 1.349 55 D CA -0.067 53.941 54.000 0.015 0.000 0.964 55 D CB 1.180 41.991 40.800 0.017 0.000 1.463 55 D HN -0.016 nan 8.370 nan 0.000 0.573 56 A N 2.251 125.077 122.820 0.011 0.000 2.172 56 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 56 A C 1.550 179.140 177.584 0.010 0.000 1.154 56 A CA 1.561 53.603 52.037 0.009 0.000 0.701 56 A CB -0.021 18.983 19.000 0.006 0.000 0.789 56 A HN 0.449 nan 8.150 nan 0.000 0.465 57 S N -1.975 113.733 115.700 0.013 0.000 2.593 57 S HA 0.365 4.835 4.470 -0.000 0.000 0.236 57 S C 0.155 174.766 174.600 0.019 0.000 0.991 57 S CA -0.456 57.752 58.200 0.014 0.000 0.963 57 S CB 0.015 63.222 63.200 0.013 0.000 0.865 57 S HN 0.359 nan 8.310 nan 0.000 0.488 58 K N 1.403 121.816 120.400 0.022 0.000 2.259 58 K HA 0.444 4.764 4.320 -0.000 0.000 0.252 58 K C -1.347 175.272 176.600 0.033 0.000 0.936 58 K CA -0.744 55.560 56.287 0.028 0.000 0.810 58 K CB 1.088 33.606 32.500 0.029 0.000 1.143 58 K HN 0.116 nan 8.250 nan 0.000 0.427 59 D N 1.832 122.257 120.400 0.041 0.000 2.423 59 D HA 0.080 4.720 4.640 -0.000 0.000 0.238 59 D C -0.076 176.257 176.300 0.055 0.000 1.142 59 D CA 0.422 54.450 54.000 0.047 0.000 0.884 59 D CB 0.527 41.363 40.800 0.061 0.000 1.199 59 D HN 0.275 nan 8.370 nan 0.000 0.438 60 I N 0.866 121.468 120.570 0.054 0.000 2.412 60 I HA 0.178 4.348 4.170 -0.000 0.000 0.296 60 I C 0.069 176.240 176.117 0.090 0.000 0.987 60 I CA -0.487 60.854 61.300 0.069 0.000 1.180 60 I CB 1.455 39.487 38.000 0.054 0.000 1.340 60 I HN 0.046 nan 8.210 nan 0.000 0.455 61 S N 6.327 122.103 115.700 0.128 0.000 2.456 61 S HA 0.506 4.976 4.470 -0.000 0.000 0.316 61 S C -0.715 173.980 174.600 0.158 0.000 1.089 61 S CA -0.452 57.846 58.200 0.162 0.000 1.101 61 S CB 1.393 64.719 63.200 0.211 0.000 0.995 61 S HN 0.361 nan 8.310 nan 0.000 0.468 62 L N 4.832 126.099 121.223 0.073 0.000 2.294 62 L HA 0.519 4.859 4.340 -0.000 0.000 0.283 62 L C -1.672 175.148 176.870 -0.082 0.000 1.015 62 L CA -0.437 54.430 54.840 0.046 0.000 0.831 62 L CB -0.001 42.073 42.059 0.025 0.000 1.217 62 L HN 0.590 nan 8.230 nan 0.000 0.420 63 Y N 5.539 125.719 120.300 -0.200 0.000 2.327 63 Y HA 0.525 5.075 4.550 -0.000 0.000 0.336 63 Y C 0.080 175.775 175.900 -0.342 0.000 1.035 63 Y CA -0.223 57.657 58.100 -0.368 0.000 1.165 63 Y CB 1.170 39.107 38.460 -0.871 0.000 1.181 63 Y HN 0.440 nan 8.280 nan 0.000 0.494 64 I N 3.690 124.221 120.570 -0.064 0.000 2.406 64 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 64 I C -0.578 175.543 176.117 0.006 0.000 0.999 64 I CA -0.557 60.728 61.300 -0.025 0.000 1.124 64 I CB 1.391 39.390 38.000 -0.002 0.000 1.289 64 I HN 0.556 nan 8.210 nan 0.000 0.441 65 N N 4.249 122.965 118.700 0.027 0.000 2.675 65 N HA 0.332 5.072 4.740 -0.000 0.000 0.254 65 N C -1.625 173.918 175.510 0.056 0.000 1.224 65 N CA -0.163 52.919 53.050 0.053 0.000 0.777 65 N CB 1.234 39.772 38.487 0.084 0.000 1.256 65 N HN 0.537 nan 8.380 nan 0.000 0.531 66 S N 2.382 118.106 115.700 0.041 0.000 2.566 66 S HA 0.543 5.013 4.470 -0.000 0.000 0.273 66 S C -2.577 172.038 174.600 0.024 0.000 1.157 66 S CA -1.026 57.197 58.200 0.038 0.000 0.938 66 S CB 1.552 64.780 63.200 0.046 0.000 1.087 66 S HN 0.279 nan 8.310 nan 0.000 0.474 67 P HA 0.292 nan 4.420 nan 0.000 0.255 67 P C 0.987 178.287 177.300 -0.001 0.000 1.301 67 P CA 0.924 64.020 63.100 -0.008 0.000 0.817 67 P CB -0.405 31.281 31.700 -0.024 0.000 1.259 68 G N -0.607 108.208 108.800 0.026 0.000 2.488 68 G HA2 0.182 4.142 3.960 -0.000 0.000 0.237 68 G HA3 0.182 4.142 3.960 -0.000 0.000 0.237 68 G C 0.049 174.973 174.900 0.040 0.000 1.209 68 G CA -0.058 45.070 45.100 0.046 0.000 0.929 68 G HN 0.702 nan 8.290 nan 0.000 0.578 69 G N -1.877 106.954 108.800 0.052 0.000 2.247 69 G HA2 0.510 4.470 3.960 -0.000 0.000 0.229 69 G HA3 0.510 4.470 3.960 -0.000 0.000 0.229 69 G C 0.354 175.287 174.900 0.054 0.000 1.345 69 G CA 1.056 46.184 45.100 0.047 0.000 1.100 69 G HN 2.481 nan 8.290 nan 0.000 0.473 70 S N -0.099 115.626 115.700 0.042 0.000 2.549 70 S HA 0.338 4.808 4.470 -0.000 0.000 0.286 70 S C 1.847 176.459 174.600 0.020 0.000 1.314 70 S CA 0.266 58.492 58.200 0.043 0.000 1.062 70 S CB 0.143 63.364 63.200 0.035 0.000 0.865 70 S HN 0.689 nan 8.310 nan 0.000 0.498 71 I N 4.004 124.585 120.570 0.019 0.000 2.179 71 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 71 I C 2.810 178.880 176.117 -0.078 0.000 1.088 71 I CA 1.577 62.828 61.300 -0.082 0.000 1.357 71 I CB -0.787 37.130 38.000 -0.138 0.000 1.051 71 I HN 0.907 nan 8.210 nan 0.000 0.409 72 S N 1.464 117.155 115.700 -0.015 0.000 2.382 72 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 72 S C 2.240 176.847 174.600 0.012 0.000 1.027 72 S CA 0.926 59.124 58.200 -0.004 0.000 0.991 72 S CB -0.542 62.671 63.200 0.022 0.000 0.823 72 S HN 0.401 nan 8.310 nan 0.000 0.469 73 A N 1.969 124.800 122.820 0.019 0.000 1.877 73 A HA 0.198 4.518 4.320 -0.000 0.000 0.216 73 A C 2.464 180.075 177.584 0.045 0.000 1.186 73 A CA 1.624 53.680 52.037 0.032 0.000 0.620 73 A CB -1.835 17.184 19.000 0.032 0.000 0.822 73 A HN 0.694 nan 8.150 nan 0.000 0.443 74 G N -1.130 107.687 108.800 0.028 0.000 2.432 74 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 74 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 74 G C 1.456 176.419 174.900 0.105 0.000 1.135 74 G CA 1.228 46.361 45.100 0.055 0.000 0.767 74 G HN 0.349 nan 8.290 nan 0.000 0.550 75 M N 0.946 120.569 119.600 0.039 0.000 2.319 75 M HA 0.135 4.615 4.480 -0.000 0.000 0.265 75 M C 2.918 179.337 176.300 0.199 0.000 1.068 75 M CA 1.002 56.383 55.300 0.136 0.000 1.118 75 M CB -0.898 31.726 32.600 0.039 0.000 1.395 75 M HN 0.324 nan 8.290 nan 0.000 0.435 76 A N 0.651 123.543 122.820 0.120 0.000 1.898 76 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 76 A C 2.195 179.844 177.584 0.108 0.000 1.181 76 A CA 1.135 53.230 52.037 0.097 0.000 0.620 76 A CB -0.736 18.302 19.000 0.062 0.000 0.819 76 A HN 0.426 nan 8.150 nan 0.000 0.442 77 I N -1.725 118.922 120.570 0.128 0.000 2.163 77 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 77 I C 2.491 178.713 176.117 0.174 0.000 1.085 77 I CA 1.988 63.367 61.300 0.131 0.000 1.347 77 I CB -0.528 37.554 38.000 0.136 0.000 1.044 77 I HN 0.543 nan 8.210 nan 0.000 0.408 78 Y N 2.083 122.475 120.300 0.153 0.000 2.128 78 Y HA -0.324 4.226 4.550 -0.000 0.000 0.284 78 Y C 2.175 178.154 175.900 0.133 0.000 1.154 78 Y CA 1.878 60.094 58.100 0.194 0.000 1.149 78 Y CB -0.507 38.189 38.460 0.393 0.000 0.976 78 Y HN 0.175 nan 8.280 nan 0.000 0.505 79 D N -0.731 119.651 120.400 -0.030 0.000 2.149 79 D HA -0.160 4.480 4.640 -0.000 0.000 0.198 79 D C 2.114 178.331 176.300 -0.138 0.000 0.990 79 D CA 2.019 55.932 54.000 -0.146 0.000 0.839 79 D CB -0.389 40.419 40.800 0.014 0.000 0.948 79 D HN 0.431 nan 8.370 nan 0.000 0.460 80 T N 0.253 114.773 114.554 -0.057 0.000 2.857 80 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 80 T C 2.115 176.776 174.700 -0.065 0.000 1.048 80 T CA 0.628 62.703 62.100 -0.040 0.000 1.139 80 T CB -0.081 68.787 68.868 0.001 0.000 0.874 80 T HN 0.138 nan 8.240 nan 0.000 0.455 81 M N 0.722 120.276 119.600 -0.078 0.000 2.108 81 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 81 M C 2.362 178.576 176.300 -0.143 0.000 1.066 81 M CA 1.396 56.644 55.300 -0.088 0.000 1.107 81 M CB -0.546 32.018 32.600 -0.060 0.000 1.356 81 M HN 0.110 nan 8.290 nan 0.000 0.406 82 V N 0.330 120.090 119.914 -0.258 0.000 2.453 82 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 82 V C 2.183 178.199 176.094 -0.129 0.000 1.048 82 V CA 1.349 63.509 62.300 -0.235 0.000 1.049 82 V CB -0.596 31.007 31.823 -0.366 0.000 0.672 82 V HN 0.500 nan 8.190 nan 0.000 0.457 83 L N 0.808 121.965 121.223 -0.110 0.000 2.079 83 L HA 0.022 4.362 4.340 -0.000 0.000 0.210 83 L C 1.584 178.429 176.870 -0.042 0.000 1.081 83 L CA 1.116 55.920 54.840 -0.061 0.000 0.752 83 L CB -0.375 41.656 42.059 -0.046 0.000 0.896 83 L HN 0.322 nan 8.230 nan 0.000 0.433 84 A N 0.252 123.047 122.820 -0.042 0.000 2.524 84 A HA 0.197 4.517 4.320 -0.000 0.000 0.250 84 A C -1.446 176.124 177.584 -0.022 0.000 1.078 84 A CA -0.860 51.162 52.037 -0.024 0.000 0.761 84 A CB -0.257 18.732 19.000 -0.018 0.000 1.012 84 A HN 0.284 nan 8.150 nan 0.000 0.500 85 P HA -0.048 nan 4.420 nan 0.000 0.220 85 P C 0.544 177.840 177.300 -0.007 0.000 1.148 85 P CA 0.938 64.032 63.100 -0.010 0.000 0.803 85 P CB -0.554 31.144 31.700 -0.004 0.000 0.782 86 C N -1.052 118.246 119.300 -0.004 0.000 2.362 86 C HA 0.487 4.947 4.460 -0.000 0.000 0.363 86 C C 0.270 175.259 174.990 -0.003 0.000 1.220 86 C CA -1.441 57.578 59.018 0.002 0.000 2.379 86 C CB 0.096 27.842 27.740 0.010 0.000 2.351 86 C HN 0.038 nan 8.230 nan 0.000 0.582 87 D N 1.299 121.700 120.400 0.003 0.000 2.399 87 D HA 0.337 4.977 4.640 -0.000 0.000 0.241 87 D C 0.094 176.394 176.300 0.000 0.000 1.133 87 D CA 0.111 54.109 54.000 -0.004 0.000 0.890 87 D CB 0.566 41.368 40.800 0.004 0.000 1.201 87 D HN 0.413 nan 8.370 nan 0.000 0.432 88 I N 1.385 121.945 120.570 -0.016 0.000 2.330 88 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 88 I C 0.371 176.473 176.117 -0.025 0.000 1.001 88 I CA -0.993 60.301 61.300 -0.011 0.000 1.193 88 I CB 0.395 38.382 38.000 -0.022 0.000 1.345 88 I HN 0.213 nan 8.210 nan 0.000 0.461 89 A N 5.561 128.385 122.820 0.007 0.000 2.328 89 A HA 0.654 4.974 4.320 -0.000 0.000 0.284 89 A C 0.483 178.019 177.584 -0.081 0.000 1.160 89 A CA -0.276 51.748 52.037 -0.021 0.000 0.818 89 A CB 0.207 19.252 19.000 0.076 0.000 1.087 89 A HN 0.779 nan 8.150 nan 0.000 0.504 90 T N -0.316 114.118 114.554 -0.200 0.000 2.855 90 T HA 0.688 5.038 4.350 -0.000 0.000 0.281 90 T C -0.968 173.514 174.700 -0.363 0.000 1.007 90 T CA -0.407 61.575 62.100 -0.196 0.000 1.009 90 T CB 0.857 69.639 68.868 -0.144 0.000 0.983 90 T HN 0.410 nan 8.240 nan 0.000 0.455 91 Y N 0.437 120.579 120.300 -0.264 0.000 2.331 91 Y HA 0.572 5.122 4.550 -0.000 0.000 0.326 91 Y C 0.176 175.984 175.900 -0.154 0.000 1.020 91 Y CA -1.251 56.687 58.100 -0.269 0.000 1.136 91 Y CB 1.859 39.872 38.460 -0.745 0.000 1.157 91 Y HN 1.041 nan 8.280 nan 0.000 0.444 92 A N 4.894 127.754 122.820 0.066 0.000 2.376 92 A HA 0.283 4.603 4.320 -0.000 0.000 0.298 92 A C 0.811 178.459 177.584 0.108 0.000 1.271 92 A CA -0.284 51.790 52.037 0.062 0.000 0.926 92 A CB 0.243 19.270 19.000 0.046 0.000 1.141 92 A HN 1.111 nan 8.150 nan 0.000 0.539 93 M N 2.726 122.386 119.600 0.100 0.000 2.429 93 M HA 0.197 4.677 4.480 -0.000 0.000 0.265 93 M C 1.249 177.613 176.300 0.108 0.000 1.120 93 M CA 1.990 57.366 55.300 0.126 0.000 1.173 93 M CB 0.227 32.899 32.600 0.119 0.000 1.343 93 M HN 0.709 nan 8.290 nan 0.000 0.464 94 G N -0.220 108.632 108.800 0.086 0.000 2.524 94 G HA2 0.283 4.243 3.960 -0.000 0.000 0.172 94 G HA3 0.283 4.243 3.960 -0.000 0.000 0.172 94 G C -0.109 174.831 174.900 0.067 0.000 1.636 94 G CA -0.474 44.675 45.100 0.081 0.000 0.732 94 G HN 0.129 nan 8.290 nan 0.000 0.753 95 M N 1.888 121.516 119.600 0.047 0.000 2.264 95 M HA 0.640 5.120 4.480 -0.000 0.000 0.352 95 M C -0.921 175.394 176.300 0.026 0.000 1.173 95 M CA -0.458 54.861 55.300 0.031 0.000 1.075 95 M CB 1.621 34.229 32.600 0.013 0.000 1.621 95 M HN 0.323 nan 8.290 nan 0.000 0.457 96 A N 3.406 126.234 122.820 0.012 0.000 2.483 96 A HA 0.761 5.081 4.320 -0.000 0.000 0.308 96 A C -0.689 176.888 177.584 -0.011 0.000 1.291 96 A CA -0.536 51.500 52.037 -0.002 0.000 0.774 96 A CB 0.446 19.429 19.000 -0.027 0.000 1.134 96 A HN 0.840 nan 8.150 nan 0.000 0.471 97 A N 1.772 124.601 122.820 0.014 0.000 2.355 97 A HA 0.897 5.217 4.320 -0.000 0.000 0.324 97 A C 0.788 178.412 177.584 0.066 0.000 1.117 97 A CA 0.370 52.424 52.037 0.028 0.000 0.785 97 A CB 0.855 19.855 19.000 0.002 0.000 1.254 97 A HN 2.494 nan 8.150 nan 0.000 0.453 98 S N 0.690 116.461 115.700 0.119 0.000 4.114 98 S HA -0.272 4.198 4.470 -0.000 0.000 0.618 98 S C 1.478 176.177 174.600 0.165 0.000 1.937 98 S CA 1.843 60.149 58.200 0.176 0.000 4.228 98 S CB -1.223 62.075 63.200 0.163 0.000 0.216 98 S HN 0.980 nan 8.310 nan 0.000 0.528 99 M N 1.947 121.624 119.600 0.128 0.000 2.374 99 M HA 0.061 4.541 4.480 -0.000 0.000 0.264 99 M C 2.347 178.759 176.300 0.187 0.000 1.067 99 M CA 1.900 57.283 55.300 0.138 0.000 1.103 99 M CB -2.244 30.389 32.600 0.054 0.000 1.402 99 M HN 0.734 nan 8.290 nan 0.000 0.444 100 G N 0.136 109.012 108.800 0.126 0.000 2.402 100 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 100 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 100 G C 1.501 176.456 174.900 0.092 0.000 1.162 100 G CA 0.704 45.863 45.100 0.099 0.000 0.777 100 G HN 0.473 nan 8.290 nan 0.000 0.539 101 E N 0.412 120.662 120.200 0.084 0.000 2.051 101 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 101 E C 2.117 178.817 176.600 0.168 0.000 0.991 101 E CA 0.896 57.315 56.400 0.032 0.000 0.799 101 E CB -0.467 29.203 29.700 -0.051 0.000 0.748 101 E HN 0.386 nan 8.360 nan 0.000 0.449 102 F N 1.282 121.299 119.950 0.112 0.000 2.102 102 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 102 F C 2.320 178.190 175.800 0.115 0.000 1.105 102 F CA 1.393 59.504 58.000 0.185 0.000 1.239 102 F CB -0.209 38.883 39.000 0.155 0.000 0.991 102 F HN -0.019 nan 8.300 nan 0.000 0.474 103 L N -0.354 121.037 121.223 0.280 0.000 2.083 103 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 103 L C 2.417 179.257 176.870 -0.050 0.000 1.083 103 L CA 0.922 55.835 54.840 0.121 0.000 0.752 103 L CB -0.878 41.282 42.059 0.168 0.000 0.899 103 L HN 0.303 nan 8.230 nan 0.000 0.433 104 L N 0.577 121.783 121.223 -0.027 0.000 1.989 104 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 104 L C 2.606 179.389 176.870 -0.144 0.000 1.071 104 L CA 2.178 56.977 54.840 -0.069 0.000 0.749 104 L CB -0.761 41.277 42.059 -0.035 0.000 0.890 104 L HN 0.140 nan 8.230 nan 0.000 0.431 105 A N -0.760 121.982 122.820 -0.130 0.000 2.070 105 A HA 0.028 4.348 4.320 -0.000 0.000 0.220 105 A C 2.266 179.385 177.584 -0.774 0.000 1.159 105 A CA 1.396 53.315 52.037 -0.197 0.000 0.656 105 A CB -1.005 18.074 19.000 0.132 0.000 0.800 105 A HN 0.605 nan 8.150 nan 0.000 0.453 106 A N -0.283 121.945 122.820 -0.987 0.000 2.208 106 A HA 0.446 4.766 4.320 -0.000 0.000 0.209 106 A C 1.456 178.717 177.584 -0.538 0.000 1.161 106 A CA 0.623 51.909 52.037 -1.252 0.000 0.782 106 A CB -0.918 17.648 19.000 -0.723 0.000 0.816 106 A HN 0.702 nan 8.150 nan 0.000 0.477 107 G N -0.356 108.228 108.800 -0.360 0.000 2.690 107 G HA2 0.335 4.295 3.960 -0.000 0.000 0.239 107 G HA3 0.335 4.295 3.960 -0.000 0.000 0.239 107 G C 0.127 174.906 174.900 -0.202 0.000 1.233 107 G CA 0.169 45.138 45.100 -0.219 0.000 0.847 107 G HN 0.202 nan 8.290 nan 0.000 0.588 108 T N 1.144 115.618 114.554 -0.134 0.000 2.866 108 T HA 0.057 4.407 4.350 -0.000 0.000 0.293 108 T C 0.824 175.456 174.700 -0.114 0.000 1.005 108 T CA 0.377 62.416 62.100 -0.102 0.000 1.162 108 T CB 0.319 69.149 68.868 -0.064 0.000 0.968 108 T HN 0.427 nan 8.240 nan 0.000 0.530 109 K N 2.243 122.587 120.400 -0.094 0.000 2.466 109 K HA 0.263 4.582 4.320 -0.000 0.000 0.278 109 K C 1.378 177.928 176.600 -0.084 0.000 1.048 109 K CA 1.327 57.559 56.287 -0.090 0.000 1.088 109 K CB -0.210 32.254 32.500 -0.060 0.000 0.884 109 K HN 0.881 nan 8.250 nan 0.000 0.478 110 G N 3.131 111.868 108.800 -0.104 0.000 2.213 110 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.226 110 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.226 110 G C 0.300 175.119 174.900 -0.136 0.000 0.992 110 G CA 0.154 45.212 45.100 -0.071 0.000 0.632 110 G HN 0.577 nan 8.290 nan 0.000 0.511 111 K N 0.130 120.395 120.400 -0.225 0.000 2.646 111 K HA 0.285 4.605 4.320 -0.000 0.000 0.206 111 K C 0.217 176.543 176.600 -0.458 0.000 1.069 111 K CA -0.435 55.649 56.287 -0.338 0.000 1.067 111 K CB 0.799 33.253 32.500 -0.076 0.000 0.807 111 K HN 0.247 nan 8.250 nan 0.000 0.482 112 R N 0.672 120.885 120.500 -0.479 0.000 2.229 112 R HA 0.338 4.678 4.340 -0.000 0.000 0.328 112 R C -0.979 175.022 176.300 -0.499 0.000 1.009 112 R CA -0.271 55.595 56.100 -0.390 0.000 0.864 112 R CB 0.413 30.577 30.300 -0.226 0.000 1.085 112 R HN 0.021 nan 8.270 nan 0.000 0.453 113 Y N 0.530 120.614 120.300 -0.360 0.000 2.485 113 Y HA 0.688 5.238 4.550 -0.000 0.000 0.345 113 Y C 0.085 175.919 175.900 -0.111 0.000 0.998 113 Y CA -1.228 56.719 58.100 -0.256 0.000 1.059 113 Y CB 2.245 40.412 38.460 -0.490 0.000 1.234 113 Y HN 0.625 nan 8.280 nan 0.000 0.461 114 A N 2.812 125.722 122.820 0.151 0.000 2.350 114 A HA 0.746 5.066 4.320 -0.000 0.000 0.324 114 A C -1.279 176.401 177.584 0.160 0.000 1.118 114 A CA -0.627 51.488 52.037 0.131 0.000 0.783 114 A CB 0.703 19.761 19.000 0.098 0.000 1.236 114 A HN 0.645 nan 8.150 nan 0.000 0.457 115 L N 2.401 123.716 121.223 0.153 0.000 2.453 115 L HA 0.348 4.688 4.340 -0.000 0.000 0.261 115 L C -1.377 175.544 176.870 0.084 0.000 1.179 115 L CA -1.135 53.787 54.840 0.137 0.000 0.813 115 L CB 0.208 42.359 42.059 0.152 0.000 1.110 115 L HN 0.488 nan 8.230 nan 0.000 0.466 116 P HA -0.094 nan 4.420 nan 0.000 0.220 116 P C 0.315 177.467 177.300 -0.247 0.000 1.148 116 P CA 1.426 64.445 63.100 -0.136 0.000 0.803 116 P CB 0.135 31.690 31.700 -0.241 0.000 0.782 117 H N -1.932 117.195 119.070 0.095 0.000 2.505 117 H HA 0.467 5.023 4.556 -0.000 0.000 0.286 117 H C 0.674 176.063 175.328 0.102 0.000 1.072 117 H CA -0.493 55.613 56.048 0.096 0.000 1.141 117 H CB -0.049 29.759 29.762 0.078 0.000 1.550 117 H HN 0.051 nan 8.280 nan 0.000 0.547 118 A N 1.207 124.126 122.820 0.165 0.000 2.386 118 A HA 0.428 4.748 4.320 -0.000 0.000 0.246 118 A C 0.248 177.928 177.584 0.161 0.000 1.089 118 A CA -0.054 52.068 52.037 0.141 0.000 0.790 118 A CB 0.381 19.448 19.000 0.112 0.000 1.042 118 A HN 0.478 nan 8.150 nan 0.000 0.497 119 R N -0.257 120.328 120.500 0.141 0.000 2.575 119 R HA 0.545 4.885 4.340 -0.000 0.000 0.293 119 R C -1.819 174.556 176.300 0.125 0.000 0.983 119 R CA -0.564 55.653 56.100 0.196 0.000 0.887 119 R CB 1.766 32.169 30.300 0.171 0.000 1.184 119 R HN 0.562 nan 8.270 nan 0.000 0.445 120 I N 3.450 124.109 120.570 0.149 0.000 2.378 120 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 120 I C -1.095 175.100 176.117 0.129 0.000 0.992 120 I CA -0.495 60.780 61.300 -0.042 0.000 1.154 120 I CB 1.655 39.390 38.000 -0.442 0.000 1.315 120 I HN 0.312 nan 8.210 nan 0.000 0.448 121 L N 6.777 128.037 121.223 0.061 0.000 2.356 121 L HA 0.559 4.899 4.340 -0.000 0.000 0.277 121 L C -0.313 176.645 176.870 0.146 0.000 0.996 121 L CA -0.282 54.659 54.840 0.169 0.000 0.822 121 L CB 1.605 43.731 42.059 0.112 0.000 1.256 121 L HN 0.477 nan 8.230 nan 0.000 0.413 122 M N 2.754 122.500 119.600 0.244 0.000 2.274 122 M HA 0.445 4.925 4.480 -0.000 0.000 0.344 122 M C -0.808 175.684 176.300 0.320 0.000 1.161 122 M CA -0.325 55.143 55.300 0.281 0.000 1.126 122 M CB 1.257 34.063 32.600 0.344 0.000 1.522 122 M HN 0.580 nan 8.290 nan 0.000 0.461 123 H N 0.431 119.616 119.070 0.191 0.000 3.079 123 H HA 0.278 4.834 4.556 -0.000 0.000 0.356 123 H C -1.820 173.627 175.328 0.198 0.000 1.221 123 H CA -0.633 55.513 56.048 0.163 0.000 1.185 123 H CB 1.668 31.500 29.762 0.117 0.000 1.882 123 H HN 0.647 nan 8.280 nan 0.000 0.543 124 Q N 4.815 124.321 119.800 -0.491 0.000 2.347 124 Q HA 0.423 4.763 4.340 -0.000 0.000 0.262 124 Q C -2.449 173.294 176.000 -0.429 0.000 0.980 124 Q CA -1.915 53.750 55.803 -0.231 0.000 0.867 124 Q CB 1.310 30.036 28.738 -0.021 0.000 1.242 124 Q HN 0.491 nan 8.270 nan 0.000 0.453 137 A N 1.392 124.217 122.820 0.008 0.000 1.883 137 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 137 A C 1.805 179.401 177.584 0.020 0.000 1.186 137 A CA 2.216 54.262 52.037 0.014 0.000 0.624 137 A CB -0.627 18.380 19.000 0.011 0.000 0.822 137 A HN 0.442 nan 8.150 nan 0.000 0.444 138 I N -0.123 120.457 120.570 0.017 0.000 2.252 138 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 138 I C 2.664 178.799 176.117 0.030 0.000 1.102 138 I CA 1.441 62.753 61.300 0.021 0.000 1.385 138 I CB -0.427 37.583 38.000 0.016 0.000 1.064 138 I HN 0.391 nan 8.210 nan 0.000 0.414 139 Q N -0.082 119.733 119.800 0.026 0.000 2.135 139 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 139 Q C 2.370 178.411 176.000 0.068 0.000 0.981 139 Q CA 1.817 57.641 55.803 0.036 0.000 0.856 139 Q CB -0.333 28.411 28.738 0.011 0.000 0.902 139 Q HN 0.626 nan 8.270 nan 0.000 0.425 140 A N 1.045 123.900 122.820 0.057 0.000 1.897 140 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 140 A C 1.798 179.448 177.584 0.111 0.000 1.181 140 A CA 1.129 53.221 52.037 0.091 0.000 0.620 140 A CB -0.336 18.698 19.000 0.056 0.000 0.821 140 A HN 0.312 nan 8.150 nan 0.000 0.443 141 E N -0.136 120.103 120.200 0.066 0.000 2.097 141 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 141 E C 2.269 178.895 176.600 0.044 0.000 1.000 141 E CA 1.766 58.194 56.400 0.046 0.000 0.804 141 E CB -0.219 29.498 29.700 0.029 0.000 0.740 141 E HN 0.748 nan 8.360 nan 0.000 0.454 142 Q N -0.455 119.381 119.800 0.059 0.000 2.123 142 Q HA -0.131 4.209 4.340 -0.000 0.000 0.199 142 Q C 1.998 178.027 176.000 0.048 0.000 0.966 142 Q CA 0.975 56.805 55.803 0.045 0.000 0.845 142 Q CB -0.151 28.617 28.738 0.051 0.000 0.907 142 Q HN 0.252 nan 8.270 nan 0.000 0.439 143 F N 1.425 121.353 119.950 -0.038 0.000 2.113 143 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 143 F C 2.171 177.932 175.800 -0.065 0.000 1.103 143 F CA 1.175 59.142 58.000 -0.054 0.000 1.248 143 F CB -0.411 38.561 39.000 -0.046 0.000 0.999 143 F HN 0.000 nan 8.300 nan 0.000 0.475 144 A N 0.074 122.859 122.820 -0.057 0.000 1.892 144 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 144 A C 2.334 179.798 177.584 -0.199 0.000 1.188 144 A CA 2.395 54.355 52.037 -0.129 0.000 0.631 144 A CB -1.476 17.526 19.000 0.003 0.000 0.822 144 A HN 0.287 nan 8.150 nan 0.000 0.447 145 V N 0.706 120.539 119.914 -0.134 0.000 2.261 145 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 145 V C 2.485 178.463 176.094 -0.192 0.000 1.047 145 V CA 2.267 64.493 62.300 -0.123 0.000 1.015 145 V CB -0.968 30.815 31.823 -0.066 0.000 0.642 145 V HN 0.729 nan 8.190 nan 0.000 0.446 146 I N -1.524 118.900 120.570 -0.242 0.000 2.614 146 I HA -0.118 4.052 4.170 -0.000 0.000 0.258 146 I C 2.335 178.180 176.117 -0.455 0.000 1.189 146 I CA 1.586 62.713 61.300 -0.288 0.000 1.462 146 I CB -0.692 37.169 38.000 -0.232 0.000 1.092 146 I HN 0.120 nan 8.210 nan 0.000 0.442 147 K N 2.015 122.018 120.400 -0.662 0.000 2.026 147 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 147 K C 2.266 178.455 176.600 -0.686 0.000 1.048 147 K CA 1.651 57.440 56.287 -0.829 0.000 0.929 147 K CB -0.101 31.826 32.500 -0.955 0.000 0.713 147 K HN 0.346 nan 8.250 nan 0.000 0.439 148 K N 0.760 120.938 120.400 -0.369 0.000 2.063 148 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 148 K C 1.980 178.510 176.600 -0.117 0.000 1.048 148 K CA 1.894 58.100 56.287 -0.135 0.000 0.928 148 K CB -0.029 32.431 32.500 -0.066 0.000 0.713 148 K HN 0.037 nan 8.250 nan 0.000 0.442 149 E N 0.497 120.593 120.200 -0.173 0.000 2.107 149 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 149 E C 1.913 178.430 176.600 -0.139 0.000 0.982 149 E CA 1.016 57.344 56.400 -0.120 0.000 0.809 149 E CB -0.088 29.548 29.700 -0.107 0.000 0.756 149 E HN 0.224 nan 8.360 nan 0.000 0.459 150 M N -0.354 119.081 119.600 -0.275 0.000 2.086 150 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 150 M C 1.373 177.641 176.300 -0.054 0.000 1.067 150 M CA 1.437 56.549 55.300 -0.312 0.000 1.116 150 M CB -0.435 31.811 32.600 -0.589 0.000 1.348 150 M HN 0.172 nan 8.290 nan 0.000 0.407 151 F N 0.260 120.169 119.950 -0.069 0.000 2.134 151 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 151 F C 2.743 178.500 175.800 -0.072 0.000 1.097 151 F CA 1.415 59.394 58.000 -0.036 0.000 1.264 151 F CB -1.310 37.664 39.000 -0.043 0.000 1.001 151 F HN 0.259 nan 8.300 nan 0.000 0.479 152 R N 0.501 121.054 120.500 0.089 0.000 2.073 152 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 152 R C 2.201 178.412 176.300 -0.149 0.000 1.134 152 R CA 1.456 57.544 56.100 -0.020 0.000 0.952 152 R CB -0.527 29.755 30.300 -0.029 0.000 0.850 152 R HN 0.294 nan 8.270 nan 0.000 0.433 153 L N 0.703 121.787 121.223 -0.232 0.000 2.093 153 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 153 L C 2.286 178.488 176.870 -1.114 0.000 1.085 153 L CA 0.863 55.296 54.840 -0.677 0.000 0.755 153 L CB -0.508 41.165 42.059 -0.643 0.000 0.904 153 L HN 0.246 nan 8.230 nan 0.000 0.435 154 N N 0.329 118.777 118.700 -0.420 0.000 2.104 154 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 154 N C 1.838 177.268 175.510 -0.134 0.000 1.024 154 N CA 1.562 54.525 53.050 -0.146 0.000 0.853 154 N CB -0.122 38.530 38.487 0.275 0.000 1.008 154 N HN 0.319 nan 8.380 nan 0.000 0.424 155 A N 0.770 123.518 122.820 -0.120 0.000 1.883 155 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 155 A C 2.146 179.634 177.584 -0.160 0.000 1.186 155 A CA 1.713 53.676 52.037 -0.123 0.000 0.624 155 A CB -0.682 18.265 19.000 -0.089 0.000 0.822 155 A HN 0.486 nan 8.150 nan 0.000 0.444 156 E N -1.285 118.781 120.200 -0.223 0.000 2.106 156 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 156 E C 1.619 178.195 176.600 -0.041 0.000 0.984 156 E CA 1.128 57.432 56.400 -0.159 0.000 0.806 156 E CB -0.170 29.424 29.700 -0.177 0.000 0.750 156 E HN 0.567 nan 8.360 nan 0.000 0.458 157 F N 0.594 120.471 119.950 -0.121 0.000 2.186 157 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 157 F C 2.775 178.476 175.800 -0.164 0.000 1.090 157 F CA 1.644 59.557 58.000 -0.145 0.000 1.307 157 F CB -1.112 37.775 39.000 -0.188 0.000 1.019 157 F HN 0.147 nan 8.300 nan 0.000 0.489 158 T N -4.006 110.535 114.554 -0.022 0.000 3.037 158 T HA 0.392 4.742 4.350 -0.000 0.000 0.251 158 T C 1.834 176.390 174.700 -0.241 0.000 1.079 158 T CA 0.628 62.600 62.100 -0.213 0.000 1.067 158 T CB 0.049 68.665 68.868 -0.420 0.000 0.948 158 T HN 0.424 nan 8.240 nan 0.000 0.496 159 G N 1.265 109.960 108.800 -0.174 0.000 2.162 159 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 159 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 159 G C -0.020 174.750 174.900 -0.216 0.000 0.976 159 G CA 0.054 45.051 45.100 -0.171 0.000 0.655 159 G HN 0.631 nan 8.290 nan 0.000 0.533 160 Q N 0.417 120.048 119.800 -0.283 0.000 2.260 160 Q HA 0.440 4.780 4.340 -0.000 0.000 0.242 160 Q C -2.289 173.605 176.000 -0.177 0.000 0.932 160 Q CA -1.725 53.900 55.803 -0.297 0.000 0.891 160 Q CB 0.877 29.343 28.738 -0.453 0.000 1.222 160 Q HN 0.228 nan 8.270 nan 0.000 0.453 161 P HA 0.097 nan 4.420 nan 0.000 0.271 161 P C 0.891 178.137 177.300 -0.090 0.000 1.218 161 P CA -0.098 62.942 63.100 -0.099 0.000 0.780 161 P CB 0.574 32.225 31.700 -0.082 0.000 0.901 162 I N 1.746 122.270 120.570 -0.078 0.000 2.151 162 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 162 I C 2.028 178.073 176.117 -0.120 0.000 1.080 162 I CA 1.737 62.988 61.300 -0.081 0.000 1.339 162 I CB -0.915 37.054 38.000 -0.052 0.000 1.039 162 I HN 0.484 nan 8.210 nan 0.000 0.409 163 E N 1.806 121.949 120.200 -0.096 0.000 2.204 163 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 163 E C 2.069 178.616 176.600 -0.088 0.000 0.990 163 E CA 1.169 57.509 56.400 -0.101 0.000 0.821 163 E CB -0.574 29.085 29.700 -0.068 0.000 0.750 163 E HN 0.495 nan 8.360 nan 0.000 0.477 164 R N 0.861 121.325 120.500 -0.060 0.000 2.062 164 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 164 R C 2.418 178.737 176.300 0.032 0.000 1.128 164 R CA 0.936 57.033 56.100 -0.005 0.000 0.960 164 R CB -0.262 30.037 30.300 -0.003 0.000 0.855 164 R HN 0.058 nan 8.270 nan 0.000 0.432 165 I N 1.539 122.106 120.570 -0.006 0.000 2.118 165 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 165 I C 2.031 178.035 176.117 -0.189 0.000 1.070 165 I CA 1.756 63.064 61.300 0.013 0.000 1.327 165 I CB -1.283 36.720 38.000 0.006 0.000 1.034 165 I HN 0.374 nan 8.210 nan 0.000 0.405 166 E N 0.781 120.710 120.200 -0.451 0.000 2.058 166 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 166 E C 2.302 178.741 176.600 -0.269 0.000 0.997 166 E CA 1.597 57.596 56.400 -0.668 0.000 0.801 166 E CB -0.153 29.186 29.700 -0.601 0.000 0.746 166 E HN 0.526 nan 8.360 nan 0.000 0.450 167 A N 1.439 124.178 122.820 -0.134 0.000 1.929 167 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 167 A C 1.695 179.284 177.584 0.008 0.000 1.176 167 A CA 1.517 53.526 52.037 -0.047 0.000 0.628 167 A CB -0.235 18.750 19.000 -0.025 0.000 0.816 167 A HN 0.080 nan 8.150 nan 0.000 0.444 168 D N -0.095 120.336 120.400 0.053 0.000 2.117 168 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 168 D C 2.280 178.656 176.300 0.127 0.000 0.982 168 D CA 1.464 55.532 54.000 0.113 0.000 0.828 168 D CB -0.356 40.579 40.800 0.225 0.000 0.967 168 D HN 0.338 nan 8.370 nan 0.000 0.464 169 S N 0.625 116.398 115.700 0.122 0.000 2.365 169 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 169 S C 1.546 176.210 174.600 0.108 0.000 1.039 169 S CA 1.425 59.718 58.200 0.155 0.000 1.033 169 S CB -0.352 62.959 63.200 0.185 0.000 0.887 169 S HN 0.242 nan 8.310 nan 0.000 0.447 170 D N 0.857 121.290 120.400 0.055 0.000 2.123 170 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 170 D C 1.989 178.327 176.300 0.063 0.000 0.992 170 D CA 1.061 55.089 54.000 0.047 0.000 0.833 170 D CB -0.025 40.788 40.800 0.021 0.000 0.954 170 D HN 0.519 nan 8.370 nan 0.000 0.455 171 R N -0.272 120.268 120.500 0.066 0.000 2.334 171 R HA 0.146 4.486 4.340 -0.000 0.000 0.220 171 R C -0.320 176.041 176.300 0.102 0.000 0.917 171 R CA 0.170 56.312 56.100 0.069 0.000 1.073 171 R CB 0.031 30.357 30.300 0.043 0.000 1.056 171 R HN -0.134 nan 8.270 nan 0.000 0.506 172 D N 1.582 122.065 120.400 0.140 0.000 2.723 172 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 172 D C -0.633 175.780 176.300 0.189 0.000 1.138 172 D CA 0.838 54.953 54.000 0.191 0.000 0.676 172 D CB -0.586 40.327 40.800 0.189 0.000 1.069 172 D HN 0.476 nan 8.370 nan 0.000 0.430 173 R N 0.921 121.499 120.500 0.130 0.000 2.538 173 R HA 0.130 4.470 4.340 -0.000 0.000 0.282 173 R C 0.505 176.846 176.300 0.069 0.000 1.009 173 R CA 0.287 56.384 56.100 -0.005 0.000 1.063 173 R CB 0.383 30.621 30.300 -0.103 0.000 0.945 173 R HN 0.363 nan 8.270 nan 0.000 0.414 174 W N 4.682 125.815 121.300 -0.277 0.000 2.902 174 W HA 0.554 5.214 4.660 -0.000 0.000 0.346 174 W C -2.051 174.216 176.519 -0.421 0.000 1.139 174 W CA -1.480 55.770 57.345 -0.159 0.000 1.139 174 W CB 0.598 30.035 29.460 -0.038 0.000 1.439 174 W HN 0.388 nan 8.180 nan 0.000 0.558 175 F N 1.373 121.340 119.950 0.028 0.000 2.569 175 F HA 0.347 4.874 4.527 -0.000 0.000 0.312 175 F C 1.048 176.884 175.800 0.059 0.000 1.109 175 F CA -0.910 57.010 58.000 -0.134 0.000 0.919 175 F CB 2.162 41.140 39.000 -0.036 0.000 1.211 175 F HN 0.396 nan 8.300 nan 0.000 0.446 176 T N -0.761 113.860 114.554 0.110 0.000 2.701 176 T HA 0.352 4.702 4.350 -0.000 0.000 0.303 176 T C 1.273 176.085 174.700 0.187 0.000 1.030 176 T CA -0.057 62.157 62.100 0.189 0.000 1.010 176 T CB 1.082 70.007 68.868 0.095 0.000 1.007 176 T HN 0.733 nan 8.240 nan 0.000 0.532 177 A N 0.962 123.866 122.820 0.140 0.000 1.877 177 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 177 A C 2.735 180.382 177.584 0.105 0.000 1.186 177 A CA 2.041 54.145 52.037 0.110 0.000 0.620 177 A CB -1.647 17.394 19.000 0.070 0.000 0.822 177 A HN 1.293 nan 8.150 nan 0.000 0.443 178 A N -0.257 122.613 122.820 0.083 0.000 1.940 178 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 178 A C 1.907 179.557 177.584 0.110 0.000 1.176 178 A CA 1.748 53.829 52.037 0.074 0.000 0.631 178 A CB -0.524 18.505 19.000 0.047 0.000 0.814 178 A HN 0.667 nan 8.150 nan 0.000 0.446 179 E N -0.355 119.936 120.200 0.151 0.000 2.107 179 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 179 E C 2.266 179.091 176.600 0.375 0.000 0.982 179 E CA 0.742 57.294 56.400 0.254 0.000 0.809 179 E CB -0.250 29.587 29.700 0.229 0.000 0.756 179 E HN 0.620 nan 8.360 nan 0.000 0.459 180 A N 1.224 124.223 122.820 0.298 0.000 1.930 180 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 180 A C 2.152 179.851 177.584 0.191 0.000 1.175 180 A CA 0.879 53.058 52.037 0.238 0.000 0.627 180 A CB -0.461 18.641 19.000 0.170 0.000 0.815 180 A HN 0.213 nan 8.150 nan 0.000 0.443 181 L N 0.060 121.359 121.223 0.127 0.000 1.994 181 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 181 L C 2.342 179.235 176.870 0.038 0.000 1.071 181 L CA 2.722 57.598 54.840 0.060 0.000 0.745 181 L CB -0.580 41.502 42.059 0.039 0.000 0.892 181 L HN 0.597 nan 8.230 nan 0.000 0.431 182 E N -1.914 118.331 120.200 0.074 0.000 2.110 182 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 182 E C 2.180 178.814 176.600 0.057 0.000 0.988 182 E CA 1.290 57.725 56.400 0.059 0.000 0.804 182 E CB -0.338 29.415 29.700 0.089 0.000 0.745 182 E HN 0.627 nan 8.360 nan 0.000 0.458 183 Y N -0.505 119.753 120.300 -0.070 0.000 2.293 183 Y HA -0.034 4.516 4.550 -0.000 0.000 0.291 183 Y C 1.470 177.134 175.900 -0.394 0.000 1.137 183 Y CA 1.925 59.889 58.100 -0.226 0.000 1.202 183 Y CB 0.424 38.656 38.460 -0.379 0.000 0.990 183 Y HN 0.219 nan 8.280 nan 0.000 0.537 184 G N -2.575 106.084 108.800 -0.235 0.000 2.183 184 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.168 184 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.168 184 G C 0.663 175.422 174.900 -0.235 0.000 1.008 184 G CA 0.078 45.020 45.100 -0.263 0.000 0.677 184 G HN 0.314 nan 8.290 nan 0.000 0.498 185 F N 0.782 120.710 119.950 -0.037 0.000 2.259 185 F HA 0.347 4.874 4.527 -0.000 0.000 0.298 185 F C 1.707 177.450 175.800 -0.095 0.000 1.088 185 F CA 1.353 59.315 58.000 -0.064 0.000 1.358 185 F CB -0.033 38.898 39.000 -0.114 0.000 1.040 185 F HN 0.385 nan 8.300 nan 0.000 0.505 186 V N -4.176 115.782 119.914 0.073 0.000 3.158 186 V HA 0.487 4.607 4.120 -0.000 0.000 0.311 186 V C -0.223 175.828 176.094 -0.072 0.000 1.181 186 V CA -0.859 61.429 62.300 -0.019 0.000 1.054 186 V CB 2.060 33.883 31.823 0.001 0.000 1.085 186 V HN -0.109 nan 8.190 nan 0.000 0.446 187 D N -1.109 119.217 120.400 -0.123 0.000 2.449 187 D HA 0.248 4.888 4.640 -0.000 0.000 0.210 187 D C -0.019 176.142 176.300 -0.232 0.000 1.094 187 D CA 0.610 54.517 54.000 -0.155 0.000 0.846 187 D CB 0.395 41.109 40.800 -0.143 0.000 1.003 187 D HN 0.723 nan 8.370 nan 0.000 0.504 188 H N -0.239 118.690 119.070 -0.235 0.000 2.974 188 H HA 0.401 4.957 4.556 -0.000 0.000 0.366 188 H C -0.663 174.658 175.328 -0.012 0.000 1.155 188 H CA -0.556 55.413 56.048 -0.131 0.000 1.186 188 H CB 2.444 32.099 29.762 -0.179 0.000 1.799 188 H HN -0.191 nan 8.280 nan 0.000 0.541 189 I N 3.672 124.343 120.570 0.167 0.000 2.339 189 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 189 I C -0.134 176.108 176.117 0.208 0.000 0.994 189 I CA -0.391 61.006 61.300 0.162 0.000 1.191 189 I CB 1.675 39.728 38.000 0.090 0.000 1.343 189 I HN 0.305 nan 8.210 nan 0.000 0.458 190 I N 5.533 126.241 120.570 0.231 0.000 2.406 190 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 190 I C 0.570 176.766 176.117 0.131 0.000 0.999 190 I CA 0.099 61.522 61.300 0.204 0.000 1.124 190 I CB 1.808 39.946 38.000 0.229 0.000 1.289 190 I HN 0.607 nan 8.210 nan 0.000 0.441 191 T N 5.641 120.257 114.554 0.103 0.000 2.988 191 T HA 0.249 4.599 4.350 -0.000 0.000 0.240 191 T C 0.593 175.334 174.700 0.069 0.000 1.014 191 T CA 0.387 62.533 62.100 0.077 0.000 1.155 191 T CB 0.070 68.975 68.868 0.062 0.000 0.872 191 T HN 0.305 nan 8.240 nan 0.000 0.440 192 R N 1.369 121.909 120.500 0.067 0.000 2.480 192 R HA 0.744 5.084 4.340 -0.000 0.000 0.306 192 R C -0.861 175.462 176.300 0.039 0.000 0.958 192 R CA -0.721 55.408 56.100 0.048 0.000 0.861 192 R CB 1.206 31.539 30.300 0.055 0.000 1.171 192 R HN 0.319 nan 8.270 nan 0.000 0.445 193 A N 2.732 125.545 122.820 -0.011 0.000 2.313 193 A HA 0.425 4.745 4.320 -0.000 0.000 0.261 193 A C -0.181 177.371 177.584 -0.052 0.000 1.090 193 A CA -0.225 51.757 52.037 -0.091 0.000 0.807 193 A CB 0.135 19.025 19.000 -0.183 0.000 1.055 193 A HN 0.877 nan 8.150 nan 0.000 0.492 194 H N -1.213 117.871 119.070 0.024 0.000 2.530 194 H HA 0.733 5.289 4.556 -0.000 0.000 0.342 194 H C 0.068 175.405 175.328 0.015 0.000 1.312 194 H CA -0.451 55.612 56.048 0.024 0.000 1.376 194 H CB 0.594 30.376 29.762 0.033 0.000 1.692 194 H HN 0.747 nan 8.280 nan 0.000 0.622 195 V N 0.000 120.066 119.914 0.254 0.000 2.409 195 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 195 V CA 0.000 62.401 62.300 0.169 0.000 1.235 195 V CB 0.000 31.868 31.823 0.075 0.000 1.184 195 V HN 0.000 nan 8.190 nan 0.000 0.556