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_K 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 0.000 174.589 174.600 -0.018 0.000 1.055 15 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 15 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 16 L N 2.401 123.606 121.223 -0.031 0.000 1.987 16 L HA -0.125 4.214 4.340 -0.001 0.000 0.230 16 L C 2.511 179.332 176.870 -0.081 0.000 1.089 16 L CA 3.276 58.082 54.840 -0.056 0.000 0.802 16 L CB -1.593 40.431 42.059 -0.059 0.000 0.905 16 L HN 1.024 nan 8.230 nan 0.000 0.441 17 T N -0.492 114.019 114.554 -0.072 0.000 2.624 17 T HA -0.255 4.094 4.350 -0.001 0.000 0.268 17 T C 1.562 176.241 174.700 -0.035 0.000 1.041 17 T CA 1.744 63.789 62.100 -0.091 0.000 1.159 17 T CB -0.612 68.270 68.868 0.022 0.000 0.863 17 T HN 0.472 nan 8.240 nan 0.000 0.434 18 D N 0.451 120.880 120.400 0.047 0.000 2.104 18 D HA -0.078 4.561 4.640 -0.001 0.000 0.194 18 D C 2.429 178.751 176.300 0.037 0.000 0.994 18 D CA 1.184 55.236 54.000 0.087 0.000 0.830 18 D CB -0.593 40.238 40.800 0.052 0.000 0.959 18 D HN 0.287 nan 8.370 nan 0.000 0.452 19 S N -0.278 115.412 115.700 -0.015 0.000 2.370 19 S HA -0.133 4.336 4.470 -0.001 0.000 0.226 19 S C 2.162 176.719 174.600 -0.071 0.000 1.033 19 S CA 0.941 59.121 58.200 -0.034 0.000 1.011 19 S CB -0.225 62.950 63.200 -0.042 0.000 0.852 19 S HN 0.038 nan 8.310 nan 0.000 0.457 20 V N 0.490 120.312 119.914 -0.154 0.000 2.295 20 V HA -0.158 3.962 4.120 -0.001 0.000 0.246 20 V C 1.960 177.885 176.094 -0.282 0.000 1.049 20 V CA 1.969 64.111 62.300 -0.263 0.000 1.024 20 V CB -0.953 30.630 31.823 -0.401 0.000 0.648 20 V HN 0.604 nan 8.190 nan 0.000 0.447 21 Y N 0.965 121.184 120.300 -0.135 0.000 2.207 21 Y HA -0.283 4.266 4.550 -0.001 0.000 0.287 21 Y C 2.630 178.499 175.900 -0.051 0.000 1.156 21 Y CA 1.730 59.756 58.100 -0.124 0.000 1.182 21 Y CB -0.181 38.208 38.460 -0.117 0.000 0.979 21 Y HN 0.487 nan 8.280 nan 0.000 0.521 22 E N 0.627 120.885 120.200 0.096 0.000 2.158 22 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 22 E C 1.834 178.455 176.600 0.034 0.000 0.982 22 E CA 0.973 57.413 56.400 0.065 0.000 0.823 22 E CB -0.212 29.516 29.700 0.047 0.000 0.766 22 E HN 0.265 nan 8.360 nan 0.000 0.468 23 R N 0.263 120.764 120.500 0.001 0.000 2.189 23 R HA 0.091 4.430 4.340 -0.001 0.000 0.218 23 R C 2.272 178.574 176.300 0.004 0.000 1.074 23 R CA 0.925 57.020 56.100 -0.008 0.000 0.991 23 R CB -0.279 30.002 30.300 -0.033 0.000 0.883 23 R HN 0.286 nan 8.270 nan 0.000 0.457 24 L N 0.432 121.661 121.223 0.010 0.000 2.313 24 L HA -0.096 4.243 4.340 -0.001 0.000 0.214 24 L C 1.991 178.917 176.870 0.093 0.000 1.119 24 L CA 0.266 55.134 54.840 0.046 0.000 0.809 24 L CB -0.080 42.014 42.059 0.059 0.000 0.933 24 L HN 0.120 nan 8.230 nan 0.000 0.449 25 L N -1.083 120.195 121.223 0.091 0.000 2.240 25 L HA -0.064 4.275 4.340 -0.001 0.000 0.211 25 L C 2.449 179.358 176.870 0.065 0.000 1.106 25 L CA 1.430 56.325 54.840 0.092 0.000 0.793 25 L CB -0.279 41.831 42.059 0.084 0.000 0.927 25 L HN 0.063 nan 8.230 nan 0.000 0.446 26 S N -0.686 115.043 115.700 0.048 0.000 2.453 26 S HA -0.040 4.430 4.470 -0.001 0.000 0.231 26 S C 1.374 175.997 174.600 0.037 0.000 1.005 26 S CA 0.638 58.859 58.200 0.035 0.000 0.949 26 S CB -0.129 63.085 63.200 0.022 0.000 0.774 26 S HN 0.416 nan 8.310 nan 0.000 0.510 27 E N 0.839 121.066 120.200 0.044 0.000 2.444 27 E HA 0.163 4.512 4.350 -0.001 0.000 0.191 27 E C -0.202 176.438 176.600 0.067 0.000 1.041 27 E CA -0.119 56.309 56.400 0.046 0.000 0.883 27 E CB 0.056 29.779 29.700 0.037 0.000 1.024 27 E HN 0.387 nan 8.360 nan 0.000 0.470 28 R N 0.203 120.748 120.500 0.075 0.000 3.332 28 R HA -0.168 4.171 4.340 -0.001 0.000 0.263 28 R C -0.301 176.072 176.300 0.122 0.000 1.053 28 R CA 0.507 56.659 56.100 0.087 0.000 0.705 28 R CB -2.381 27.961 30.300 0.071 0.000 1.166 28 R HN 0.156 nan 8.270 nan 0.000 0.427 29 I N 1.078 121.741 120.570 0.155 0.000 2.498 29 I HA 0.506 4.676 4.170 -0.001 0.000 0.290 29 I C 0.322 176.620 176.117 0.302 0.000 1.032 29 I CA -0.854 60.585 61.300 0.231 0.000 1.073 29 I CB 1.904 40.042 38.000 0.230 0.000 1.251 29 I HN 0.037 nan 8.210 nan 0.000 0.426 30 I N 5.101 125.861 120.570 0.317 0.000 2.689 30 I HA 0.463 4.632 4.170 -0.001 0.000 0.299 30 I C -1.317 175.010 176.117 0.350 0.000 1.059 30 I CA -0.642 60.841 61.300 0.306 0.000 1.055 30 I CB 2.556 40.659 38.000 0.171 0.000 1.243 30 I HN 0.317 nan 8.210 nan 0.000 0.425 31 F N 5.142 125.148 119.950 0.093 0.000 2.529 31 F HA 0.473 4.999 4.527 -0.001 0.000 0.320 31 F C -0.438 175.374 175.800 0.020 0.000 1.118 31 F CA -0.540 57.513 58.000 0.088 0.000 0.915 31 F CB 1.894 40.927 39.000 0.054 0.000 1.161 31 F HN 0.140 nan 8.300 nan 0.000 0.445 32 L N 3.523 124.839 121.223 0.156 0.000 2.337 32 L HA 0.501 4.841 4.340 -0.001 0.000 0.269 32 L C 0.327 177.281 176.870 0.140 0.000 1.018 32 L CA 0.005 54.914 54.840 0.115 0.000 0.876 32 L CB 0.799 42.908 42.059 0.083 0.000 1.236 32 L HN 0.871 nan 8.230 nan 0.000 0.436 33 G N 1.365 110.254 108.800 0.148 0.000 3.441 33 G HA2 0.216 4.176 3.960 -0.001 0.000 0.263 33 G HA3 0.216 4.176 3.960 -0.001 0.000 0.263 33 G C 0.050 175.012 174.900 0.103 0.000 1.014 33 G CA 0.520 45.724 45.100 0.173 0.000 0.833 33 G HN 0.587 nan 8.290 nan 0.000 0.514 34 S N -0.647 115.096 115.700 0.071 0.000 2.776 34 S HA 0.552 5.022 4.470 -0.001 0.000 0.292 34 S C -0.581 174.047 174.600 0.047 0.000 1.187 34 S CA -0.869 57.361 58.200 0.051 0.000 0.834 34 S CB 1.432 64.652 63.200 0.034 0.000 1.199 34 S HN 0.343 nan 8.310 nan 0.000 0.514 35 E N 0.446 120.669 120.200 0.038 0.000 2.392 35 E HA 0.369 4.718 4.350 -0.001 0.000 0.264 35 E C -0.801 175.823 176.600 0.041 0.000 1.024 35 E CA -0.879 55.545 56.400 0.039 0.000 0.903 35 E CB 0.494 30.213 29.700 0.031 0.000 0.963 35 E HN 0.394 nan 8.360 nan 0.000 0.432 36 V N 5.267 125.211 119.914 0.050 0.000 2.421 36 V HA 0.036 4.156 4.120 -0.001 0.000 0.271 36 V C 0.448 176.567 176.094 0.041 0.000 1.031 36 V CA 0.317 62.648 62.300 0.052 0.000 1.032 36 V CB -1.275 30.588 31.823 0.066 0.000 1.009 36 V HN 0.841 nan 8.190 nan 0.000 0.477 37 N N 2.393 121.113 118.700 0.035 0.000 3.091 37 N HA 0.392 5.131 4.740 -0.001 0.000 0.329 37 N C -0.240 175.287 175.510 0.028 0.000 1.430 37 N CA -0.897 52.170 53.050 0.028 0.000 0.755 37 N CB 1.412 39.911 38.487 0.020 0.000 1.626 37 N HN 0.243 nan 8.380 nan 0.000 0.614 38 D N 0.012 120.426 120.400 0.023 0.000 2.178 38 D HA -0.133 4.506 4.640 -0.001 0.000 0.201 38 D C 1.293 177.605 176.300 0.021 0.000 0.980 38 D CA 1.170 55.184 54.000 0.023 0.000 0.842 38 D CB -0.087 40.724 40.800 0.019 0.000 0.948 38 D HN 0.487 nan 8.370 nan 0.000 0.472 39 E N 0.599 120.809 120.200 0.017 0.000 2.047 39 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 39 E C 2.307 178.915 176.600 0.014 0.000 0.987 39 E CA 0.256 56.664 56.400 0.013 0.000 0.799 39 E CB -0.045 29.661 29.700 0.009 0.000 0.752 39 E HN 0.222 nan 8.360 nan 0.000 0.449 40 I N 1.049 121.629 120.570 0.017 0.000 2.226 40 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 40 I C 2.466 178.600 176.117 0.029 0.000 1.100 40 I CA 1.048 62.359 61.300 0.018 0.000 1.374 40 I CB -1.484 36.530 38.000 0.023 0.000 1.057 40 I HN -0.034 nan 8.210 nan 0.000 0.413 41 A N 1.833 124.674 122.820 0.035 0.000 1.849 41 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 41 A C 2.127 179.732 177.584 0.035 0.000 1.202 41 A CA 2.288 54.351 52.037 0.043 0.000 0.629 41 A CB -0.923 18.103 19.000 0.044 0.000 0.834 41 A HN 0.436 nan 8.150 nan 0.000 0.447 42 N N -0.536 118.180 118.700 0.027 0.000 2.104 42 N HA -0.200 4.540 4.740 -0.001 0.000 0.190 42 N C 1.865 177.387 175.510 0.021 0.000 1.024 42 N CA 1.716 54.780 53.050 0.023 0.000 0.853 42 N CB -0.520 37.978 38.487 0.018 0.000 1.008 42 N HN 0.687 nan 8.380 nan 0.000 0.424 43 R N 0.962 121.472 120.500 0.017 0.000 2.073 43 R HA 0.019 4.358 4.340 -0.001 0.000 0.234 43 R C 2.311 178.622 176.300 0.019 0.000 1.134 43 R CA 0.873 56.980 56.100 0.012 0.000 0.952 43 R CB -0.456 29.845 30.300 0.001 0.000 0.850 43 R HN 0.150 nan 8.270 nan 0.000 0.433 44 L N 0.073 121.312 121.223 0.027 0.000 2.017 44 L HA -0.246 4.093 4.340 -0.001 0.000 0.208 44 L C 2.545 179.438 176.870 0.038 0.000 1.073 44 L CA 1.482 56.345 54.840 0.038 0.000 0.745 44 L CB -0.296 41.793 42.059 0.050 0.000 0.894 44 L HN 0.476 nan 8.230 nan 0.000 0.432 45 C N -0.651 118.670 119.300 0.035 0.000 2.413 45 C HA -0.200 4.260 4.460 -0.001 0.000 0.277 45 C C 3.038 178.043 174.990 0.024 0.000 1.265 45 C CA 0.674 59.709 59.018 0.029 0.000 1.752 45 C CB -1.233 26.524 27.740 0.028 0.000 1.998 45 C HN 0.657 nan 8.230 nan 0.000 0.489 46 A N 0.012 122.846 122.820 0.024 0.000 1.858 46 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 46 A C 2.082 179.681 177.584 0.025 0.000 1.190 46 A CA 1.765 53.815 52.037 0.021 0.000 0.617 46 A CB -0.773 18.239 19.000 0.019 0.000 0.827 46 A HN 0.704 nan 8.150 nan 0.000 0.443 47 Q N -0.668 119.150 119.800 0.031 0.000 2.077 47 Q HA -0.206 4.134 4.340 -0.001 0.000 0.206 47 Q C 2.051 178.075 176.000 0.040 0.000 0.989 47 Q CA 1.879 57.706 55.803 0.040 0.000 0.853 47 Q CB -0.405 28.363 28.738 0.050 0.000 0.907 47 Q HN 0.737 nan 8.270 nan 0.000 0.418 48 I N 0.320 120.912 120.570 0.037 0.000 2.127 48 I HA -0.331 3.838 4.170 -0.001 0.000 0.241 48 I C 2.166 178.297 176.117 0.023 0.000 1.075 48 I CA 1.214 62.532 61.300 0.031 0.000 1.334 48 I CB -0.240 37.774 38.000 0.023 0.000 1.040 48 I HN 0.202 nan 8.210 nan 0.000 0.405 49 L N -0.461 120.773 121.223 0.019 0.000 2.042 49 L HA -0.246 4.093 4.340 -0.001 0.000 0.210 49 L C 2.527 179.407 176.870 0.017 0.000 1.076 49 L CA 1.016 55.864 54.840 0.014 0.000 0.749 49 L CB -0.566 41.500 42.059 0.012 0.000 0.893 49 L HN 0.297 nan 8.230 nan 0.000 0.432 50 L N -0.572 120.664 121.223 0.022 0.000 1.989 50 L HA -0.238 4.101 4.340 -0.001 0.000 0.211 50 L C 2.353 179.238 176.870 0.025 0.000 1.071 50 L CA 1.773 56.627 54.840 0.023 0.000 0.749 50 L CB -0.518 41.557 42.059 0.027 0.000 0.890 50 L HN 0.032 nan 8.230 nan 0.000 0.431 51 L N -0.015 121.227 121.223 0.031 0.000 1.989 51 L HA -0.191 4.149 4.340 -0.001 0.000 0.211 51 L C 2.751 179.637 176.870 0.026 0.000 1.071 51 L CA 2.171 57.031 54.840 0.033 0.000 0.749 51 L CB -1.883 40.201 42.059 0.043 0.000 0.890 51 L HN 0.408 nan 8.230 nan 0.000 0.431 52 A N -0.838 121.994 122.820 0.021 0.000 1.917 52 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 52 A C 2.457 180.048 177.584 0.013 0.000 1.182 52 A CA 2.173 54.218 52.037 0.015 0.000 0.633 52 A CB -0.911 18.094 19.000 0.008 0.000 0.819 52 A HN 0.444 nan 8.150 nan 0.000 0.448 53 A N -0.656 122.172 122.820 0.014 0.000 1.930 53 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 53 A C 1.937 179.529 177.584 0.013 0.000 1.175 53 A CA 1.571 53.615 52.037 0.012 0.000 0.627 53 A CB -0.434 18.573 19.000 0.012 0.000 0.815 53 A HN 0.644 nan 8.150 nan 0.000 0.443 54 E N -1.110 119.100 120.200 0.017 0.000 2.107 54 E HA -0.089 4.260 4.350 -0.001 0.000 0.191 54 E C -0.304 176.306 176.600 0.016 0.000 0.982 54 E CA 0.994 57.405 56.400 0.017 0.000 0.809 54 E CB 0.200 29.912 29.700 0.021 0.000 0.756 54 E HN 0.481 nan 8.360 nan 0.000 0.459 55 D N -1.921 118.489 120.400 0.017 0.000 2.548 55 D HA 0.158 4.797 4.640 -0.001 0.000 0.214 55 D C -0.941 175.368 176.300 0.016 0.000 1.345 55 D CA -0.149 53.861 54.000 0.016 0.000 0.945 55 D CB 1.350 42.161 40.800 0.019 0.000 1.499 55 D HN -0.018 nan 8.370 nan 0.000 0.579 56 A N 2.241 125.069 122.820 0.012 0.000 2.276 56 A HA 0.217 4.536 4.320 -0.001 0.000 0.212 56 A C 1.084 178.673 177.584 0.010 0.000 1.230 56 A CA 0.821 52.864 52.037 0.010 0.000 0.844 56 A CB -0.096 18.908 19.000 0.007 0.000 0.860 56 A HN 0.495 nan 8.150 nan 0.000 0.486 57 S N -1.982 113.726 115.700 0.013 0.000 3.088 57 S HA 0.310 4.780 4.470 -0.001 0.000 0.249 57 S C -0.199 174.411 174.600 0.018 0.000 0.877 57 S CA -0.493 57.715 58.200 0.013 0.000 1.184 57 S CB -0.056 63.151 63.200 0.011 0.000 1.170 57 S HN 0.295 nan 8.310 nan 0.000 0.603 58 K N 1.159 121.572 120.400 0.022 0.000 2.208 58 K HA 0.479 4.798 4.320 -0.001 0.000 0.247 58 K C -1.234 175.387 176.600 0.035 0.000 0.953 58 K CA -0.797 55.507 56.287 0.029 0.000 0.837 58 K CB 0.956 33.474 32.500 0.030 0.000 1.131 58 K HN 0.127 nan 8.250 nan 0.000 0.431 59 D N 1.619 122.046 120.400 0.044 0.000 2.423 59 D HA 0.106 4.745 4.640 -0.001 0.000 0.238 59 D C -0.133 176.205 176.300 0.064 0.000 1.142 59 D CA 0.353 54.386 54.000 0.055 0.000 0.884 59 D CB 0.550 41.394 40.800 0.073 0.000 1.199 59 D HN 0.247 nan 8.370 nan 0.000 0.438 60 I N 1.189 121.798 120.570 0.065 0.000 2.412 60 I HA 0.145 4.314 4.170 -0.001 0.000 0.296 60 I C 0.011 176.192 176.117 0.107 0.000 0.987 60 I CA -0.523 60.824 61.300 0.078 0.000 1.180 60 I CB 1.440 39.476 38.000 0.061 0.000 1.340 60 I HN 0.058 nan 8.210 nan 0.000 0.455 61 S N 6.858 122.639 115.700 0.136 0.000 2.448 61 S HA 0.397 4.866 4.470 -0.001 0.000 0.320 61 S C -0.525 174.161 174.600 0.144 0.000 1.071 61 S CA -0.465 57.837 58.200 0.170 0.000 1.113 61 S CB 1.027 64.338 63.200 0.185 0.000 0.972 61 S HN 0.363 nan 8.310 nan 0.000 0.465 62 L N 5.228 126.504 121.223 0.088 0.000 2.264 62 L HA 0.508 4.847 4.340 -0.001 0.000 0.287 62 L C -1.442 175.387 176.870 -0.069 0.000 1.039 62 L CA -0.455 54.413 54.840 0.047 0.000 0.829 62 L CB -0.259 41.824 42.059 0.040 0.000 1.211 62 L HN 0.544 nan 8.230 nan 0.000 0.427 63 Y N 5.331 125.483 120.300 -0.246 0.000 2.304 63 Y HA 0.527 5.076 4.550 -0.001 0.000 0.328 63 Y C 0.216 175.932 175.900 -0.305 0.000 1.123 63 Y CA -0.189 57.676 58.100 -0.391 0.000 1.218 63 Y CB 1.217 39.093 38.460 -0.972 0.000 1.207 63 Y HN 0.436 nan 8.280 nan 0.000 0.495 64 I N 3.137 123.707 120.570 -0.000 0.000 2.436 64 I HA 0.257 4.426 4.170 -0.001 0.000 0.289 64 I C -0.783 175.380 176.117 0.075 0.000 1.010 64 I CA -0.647 60.675 61.300 0.037 0.000 1.098 64 I CB 1.713 39.735 38.000 0.037 0.000 1.266 64 I HN 0.592 nan 8.210 nan 0.000 0.434 65 N N 4.068 122.825 118.700 0.096 0.000 2.722 65 N HA 0.251 4.990 4.740 -0.001 0.000 0.242 65 N C -1.615 173.950 175.510 0.092 0.000 1.398 65 N CA -0.184 52.929 53.050 0.104 0.000 0.755 65 N CB 1.121 39.691 38.487 0.139 0.000 1.268 65 N HN 0.540 nan 8.380 nan 0.000 0.522 66 S N 1.951 117.694 115.700 0.072 0.000 2.572 66 S HA 0.544 5.013 4.470 -0.001 0.000 0.274 66 S C -2.380 172.250 174.600 0.051 0.000 1.150 66 S CA -1.190 57.048 58.200 0.064 0.000 0.944 66 S CB 1.600 64.843 63.200 0.072 0.000 1.071 66 S HN 0.254 nan 8.310 nan 0.000 0.479 67 P HA 0.214 nan 4.420 nan 0.000 0.242 67 P C 1.131 178.460 177.300 0.048 0.000 1.197 67 P CA 1.262 64.378 63.100 0.027 0.000 0.765 67 P CB -0.571 31.134 31.700 0.010 0.000 0.936 68 G N -0.384 108.454 108.800 0.064 0.000 2.554 68 G HA2 0.114 4.073 3.960 -0.001 0.000 0.253 68 G HA3 0.114 4.073 3.960 -0.001 0.000 0.253 68 G C 0.234 175.178 174.900 0.072 0.000 1.172 68 G CA 0.013 45.162 45.100 0.082 0.000 0.950 68 G HN 0.718 nan 8.290 nan 0.000 0.557 69 G N -1.681 107.167 108.800 0.080 0.000 2.295 69 G HA2 0.389 4.349 3.960 -0.001 0.000 0.195 69 G HA3 0.389 4.349 3.960 -0.001 0.000 0.195 69 G C 0.484 175.420 174.900 0.060 0.000 1.269 69 G CA 1.125 46.264 45.100 0.066 0.000 1.170 69 G HN 2.426 nan 8.290 nan 0.000 0.511 70 S N 0.506 116.235 115.700 0.048 0.000 2.596 70 S HA 0.216 4.685 4.470 -0.001 0.000 0.298 70 S C 2.099 176.720 174.600 0.035 0.000 1.255 70 S CA 0.319 58.547 58.200 0.046 0.000 1.083 70 S CB -0.387 62.835 63.200 0.037 0.000 0.837 70 S HN 0.731 nan 8.310 nan 0.000 0.499 71 I N 4.617 125.211 120.570 0.040 0.000 2.163 71 I HA -0.218 3.952 4.170 -0.001 0.000 0.243 71 I C 2.697 178.787 176.117 -0.044 0.000 1.085 71 I CA 1.660 62.929 61.300 -0.051 0.000 1.347 71 I CB -1.237 36.710 38.000 -0.089 0.000 1.044 71 I HN 0.850 nan 8.210 nan 0.000 0.408 72 S N 1.795 117.505 115.700 0.016 0.000 2.359 72 S HA -0.190 4.279 4.470 -0.001 0.000 0.224 72 S C 2.312 176.930 174.600 0.031 0.000 1.035 72 S CA 1.063 59.275 58.200 0.020 0.000 1.018 72 S CB -0.801 62.423 63.200 0.041 0.000 0.876 72 S HN 0.440 nan 8.310 nan 0.000 0.448 73 A N 2.235 125.077 122.820 0.037 0.000 1.883 73 A HA 0.153 4.472 4.320 -0.001 0.000 0.217 73 A C 2.487 180.111 177.584 0.067 0.000 1.186 73 A CA 1.790 53.855 52.037 0.048 0.000 0.624 73 A CB -1.899 17.128 19.000 0.044 0.000 0.822 73 A HN 0.695 nan 8.150 nan 0.000 0.444 74 G N -1.045 107.789 108.800 0.056 0.000 2.469 74 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 74 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 74 G C 1.501 176.492 174.900 0.152 0.000 1.136 74 G CA 1.350 46.505 45.100 0.091 0.000 0.759 74 G HN 0.360 nan 8.290 nan 0.000 0.562 75 M N 0.855 120.503 119.600 0.079 0.000 2.254 75 M HA 0.109 4.589 4.480 -0.001 0.000 0.265 75 M C 2.978 179.400 176.300 0.205 0.000 1.066 75 M CA 1.135 56.536 55.300 0.167 0.000 1.123 75 M CB -0.909 31.728 32.600 0.062 0.000 1.388 75 M HN 0.335 nan 8.290 nan 0.000 0.425 76 A N 0.722 123.616 122.820 0.125 0.000 1.898 76 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 76 A C 2.154 179.798 177.584 0.099 0.000 1.181 76 A CA 1.202 53.296 52.037 0.094 0.000 0.620 76 A CB -0.766 18.272 19.000 0.063 0.000 0.819 76 A HN 0.456 nan 8.150 nan 0.000 0.442 77 I N -1.763 118.882 120.570 0.124 0.000 2.163 77 I HA -0.290 3.880 4.170 -0.001 0.000 0.243 77 I C 2.498 178.706 176.117 0.152 0.000 1.085 77 I CA 1.957 63.331 61.300 0.123 0.000 1.347 77 I CB -0.652 37.431 38.000 0.138 0.000 1.044 77 I HN 0.522 nan 8.210 nan 0.000 0.408 78 Y N 2.354 122.750 120.300 0.159 0.000 2.053 78 Y HA -0.353 4.197 4.550 -0.001 0.000 0.277 78 Y C 2.240 178.217 175.900 0.128 0.000 1.159 78 Y CA 1.932 60.148 58.100 0.192 0.000 1.125 78 Y CB -0.630 38.076 38.460 0.409 0.000 0.969 78 Y HN 0.173 nan 8.280 nan 0.000 0.492 79 D N -0.637 119.702 120.400 -0.102 0.000 2.133 79 D HA -0.182 4.458 4.640 -0.001 0.000 0.195 79 D C 2.113 178.300 176.300 -0.188 0.000 0.997 79 D CA 2.161 56.039 54.000 -0.204 0.000 0.840 79 D CB -0.426 40.364 40.800 -0.016 0.000 0.947 79 D HN 0.475 nan 8.370 nan 0.000 0.452 80 T N 0.531 115.029 114.554 -0.092 0.000 2.770 80 T HA -0.063 4.286 4.350 -0.001 0.000 0.263 80 T C 2.181 176.832 174.700 -0.082 0.000 1.039 80 T CA 0.761 62.825 62.100 -0.060 0.000 1.142 80 T CB -0.145 68.716 68.868 -0.011 0.000 0.868 80 T HN 0.141 nan 8.240 nan 0.000 0.435 81 M N 0.918 120.465 119.600 -0.089 0.000 2.089 81 M HA -0.163 4.316 4.480 -0.001 0.000 0.257 81 M C 2.438 178.650 176.300 -0.146 0.000 1.071 81 M CA 1.578 56.822 55.300 -0.094 0.000 1.096 81 M CB -0.907 31.650 32.600 -0.072 0.000 1.330 81 M HN 0.111 nan 8.290 nan 0.000 0.403 82 V N 0.227 119.976 119.914 -0.275 0.000 2.358 82 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 82 V C 2.274 178.285 176.094 -0.138 0.000 1.047 82 V CA 1.513 63.665 62.300 -0.246 0.000 1.035 82 V CB -0.714 30.879 31.823 -0.383 0.000 0.658 82 V HN 0.422 nan 8.190 nan 0.000 0.452 83 L N 0.806 121.954 121.223 -0.126 0.000 2.127 83 L HA 0.030 4.370 4.340 -0.001 0.000 0.211 83 L C 1.500 178.342 176.870 -0.047 0.000 1.089 83 L CA 1.510 56.308 54.840 -0.070 0.000 0.757 83 L CB -0.501 41.526 42.059 -0.054 0.000 0.899 83 L HN 0.257 nan 8.230 nan 0.000 0.434 84 A N -0.119 122.673 122.820 -0.047 0.000 2.404 84 A HA 0.366 4.686 4.320 -0.001 0.000 0.273 84 A C -1.275 176.296 177.584 -0.022 0.000 1.144 84 A CA -1.040 50.981 52.037 -0.026 0.000 0.806 84 A CB -0.323 18.666 19.000 -0.018 0.000 1.080 84 A HN 0.259 nan 8.150 nan 0.000 0.509 85 P HA -0.158 nan 4.420 nan 0.000 0.217 85 P C 0.948 178.244 177.300 -0.007 0.000 1.158 85 P CA 1.533 64.627 63.100 -0.009 0.000 0.887 85 P CB -0.816 30.882 31.700 -0.003 0.000 0.792 86 C N 0.157 119.456 119.300 -0.002 0.000 2.700 86 C HA 0.311 4.771 4.460 -0.001 0.000 0.397 86 C C 0.544 175.533 174.990 -0.001 0.000 1.301 86 C CA -1.411 57.609 59.018 0.004 0.000 2.219 86 C CB -0.785 26.963 27.740 0.013 0.000 2.699 86 C HN 0.131 nan 8.230 nan 0.000 0.669 87 D N 0.830 121.232 120.400 0.004 0.000 2.414 87 D HA 0.385 5.024 4.640 -0.001 0.000 0.242 87 D C -0.041 176.263 176.300 0.007 0.000 1.129 87 D CA 0.424 54.423 54.000 -0.001 0.000 0.885 87 D CB 0.497 41.301 40.800 0.007 0.000 1.198 87 D HN 0.552 nan 8.370 nan 0.000 0.437 88 I N 1.528 122.092 120.570 -0.010 0.000 2.389 88 I HA 0.393 4.562 4.170 -0.001 0.000 0.288 88 I C 0.123 176.233 176.117 -0.012 0.000 0.999 88 I CA -0.877 60.423 61.300 -0.001 0.000 1.129 88 I CB 1.693 39.684 38.000 -0.017 0.000 1.288 88 I HN 0.258 nan 8.210 nan 0.000 0.444 89 A N 4.501 127.343 122.820 0.037 0.000 2.310 89 A HA 0.755 5.075 4.320 -0.001 0.000 0.299 89 A C 0.113 177.679 177.584 -0.030 0.000 1.147 89 A CA -0.320 51.734 52.037 0.029 0.000 0.818 89 A CB 0.599 19.716 19.000 0.194 0.000 1.096 89 A HN 0.721 nan 8.150 nan 0.000 0.495 90 T N -0.849 113.589 114.554 -0.193 0.000 2.863 90 T HA 0.680 5.030 4.350 -0.001 0.000 0.285 90 T C -1.103 173.370 174.700 -0.378 0.000 1.009 90 T CA -0.404 61.586 62.100 -0.184 0.000 0.989 90 T CB 0.907 69.688 68.868 -0.145 0.000 1.004 90 T HN 0.415 nan 8.240 nan 0.000 0.455 91 Y N 0.757 120.917 120.300 -0.232 0.000 2.327 91 Y HA 0.580 5.129 4.550 -0.001 0.000 0.325 91 Y C 0.405 176.252 175.900 -0.089 0.000 0.999 91 Y CA -1.293 56.681 58.100 -0.210 0.000 1.195 91 Y CB 1.599 39.672 38.460 -0.645 0.000 1.132 91 Y HN 1.043 nan 8.280 nan 0.000 0.455 92 A N 4.792 127.665 122.820 0.089 0.000 2.489 92 A HA 0.138 4.458 4.320 -0.001 0.000 0.289 92 A C 1.013 178.686 177.584 0.148 0.000 1.216 92 A CA -0.057 52.035 52.037 0.090 0.000 0.883 92 A CB 0.081 19.115 19.000 0.057 0.000 1.110 92 A HN 1.109 nan 8.150 nan 0.000 0.523 93 M N 2.451 122.145 119.600 0.156 0.000 2.435 93 M HA 0.172 4.651 4.480 -0.001 0.000 0.265 93 M C 1.289 177.678 176.300 0.150 0.000 1.104 93 M CA 1.920 57.330 55.300 0.184 0.000 1.140 93 M CB 0.262 32.980 32.600 0.197 0.000 1.372 93 M HN 0.731 nan 8.290 nan 0.000 0.456 94 G N -0.472 108.402 108.800 0.123 0.000 3.361 94 G HA2 0.250 4.210 3.960 -0.001 0.000 0.200 94 G HA3 0.250 4.210 3.960 -0.001 0.000 0.200 94 G C 0.040 174.991 174.900 0.085 0.000 1.355 94 G CA -0.397 44.767 45.100 0.107 0.000 0.798 94 G HN 0.181 nan 8.290 nan 0.000 0.803 95 M N 1.703 121.345 119.600 0.070 0.000 2.253 95 M HA 0.677 5.157 4.480 -0.001 0.000 0.314 95 M C -1.420 174.909 176.300 0.047 0.000 1.019 95 M CA -0.573 54.757 55.300 0.050 0.000 0.932 95 M CB 2.120 34.740 32.600 0.034 0.000 1.606 95 M HN 0.264 nan 8.290 nan 0.000 0.430 96 A N 3.419 126.256 122.820 0.029 0.000 2.360 96 A HA 0.822 5.142 4.320 -0.001 0.000 0.309 96 A C -0.689 176.898 177.584 0.004 0.000 1.311 96 A CA -0.482 51.564 52.037 0.014 0.000 0.805 96 A CB 0.482 19.473 19.000 -0.014 0.000 1.144 96 A HN 0.831 nan 8.150 nan 0.000 0.486 97 A N 2.357 125.199 122.820 0.037 0.000 2.350 97 A HA 0.867 5.186 4.320 -0.001 0.000 0.324 97 A C 0.888 178.532 177.584 0.099 0.000 1.118 97 A CA 0.317 52.388 52.037 0.057 0.000 0.783 97 A CB 0.464 19.487 19.000 0.037 0.000 1.236 97 A HN 2.659 nan 8.150 nan 0.000 0.457 98 S N 1.949 117.736 115.700 0.145 0.000 4.110 98 S HA -0.351 4.119 4.470 -0.001 0.000 0.573 98 S C 1.390 176.092 174.600 0.169 0.000 1.936 98 S CA 1.844 60.151 58.200 0.179 0.000 4.227 98 S CB -1.361 61.959 63.200 0.199 0.000 0.327 98 S HN 1.111 nan 8.310 nan 0.000 0.532 99 M N 2.582 122.264 119.600 0.137 0.000 2.267 99 M HA 0.023 4.502 4.480 -0.001 0.000 0.263 99 M C 2.585 179.015 176.300 0.217 0.000 1.063 99 M CA 1.996 57.393 55.300 0.161 0.000 1.090 99 M CB -2.597 30.057 32.600 0.090 0.000 1.392 99 M HN 0.846 nan 8.290 nan 0.000 0.422 100 G N 0.024 108.912 108.800 0.147 0.000 2.446 100 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.217 100 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.217 100 G C 1.488 176.451 174.900 0.105 0.000 1.168 100 G CA 1.050 46.219 45.100 0.116 0.000 0.771 100 G HN 0.509 nan 8.290 nan 0.000 0.551 101 E N 0.287 120.542 120.200 0.091 0.000 2.038 101 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 101 E C 2.197 178.891 176.600 0.157 0.000 1.000 101 E CA 1.143 57.557 56.400 0.025 0.000 0.803 101 E CB -0.493 29.176 29.700 -0.052 0.000 0.750 101 E HN 0.378 nan 8.360 nan 0.000 0.448 102 F N 1.463 121.481 119.950 0.113 0.000 2.126 102 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 102 F C 2.275 178.163 175.800 0.147 0.000 1.096 102 F CA 1.499 59.613 58.000 0.190 0.000 1.255 102 F CB -0.230 38.858 39.000 0.146 0.000 0.997 102 F HN -0.005 nan 8.300 nan 0.000 0.479 103 L N -0.352 121.005 121.223 0.223 0.000 2.201 103 L HA -0.153 4.187 4.340 -0.001 0.000 0.212 103 L C 2.355 179.178 176.870 -0.079 0.000 1.105 103 L CA 0.690 55.569 54.840 0.065 0.000 0.775 103 L CB -0.765 41.397 42.059 0.171 0.000 0.913 103 L HN 0.323 nan 8.230 nan 0.000 0.440 104 L N 0.562 121.759 121.223 -0.043 0.000 2.005 104 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 104 L C 2.711 179.487 176.870 -0.157 0.000 1.072 104 L CA 2.019 56.810 54.840 -0.082 0.000 0.744 104 L CB -0.715 41.317 42.059 -0.044 0.000 0.895 104 L HN 0.105 nan 8.230 nan 0.000 0.433 105 A N -0.052 122.700 122.820 -0.114 0.000 1.948 105 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 105 A C 2.342 179.509 177.584 -0.695 0.000 1.177 105 A CA 1.956 53.885 52.037 -0.180 0.000 0.636 105 A CB -1.366 17.722 19.000 0.147 0.000 0.815 105 A HN 0.650 nan 8.150 nan 0.000 0.449 106 A N -0.284 121.932 122.820 -1.007 0.000 2.248 106 A HA 0.389 4.708 4.320 -0.001 0.000 0.210 106 A C 1.401 178.639 177.584 -0.576 0.000 1.174 106 A CA 0.757 52.010 52.037 -1.307 0.000 0.750 106 A CB -1.252 17.224 19.000 -0.872 0.000 0.780 106 A HN 0.814 nan 8.150 nan 0.000 0.478 107 G N -0.655 107.903 108.800 -0.403 0.000 2.614 107 G HA2 0.355 4.314 3.960 -0.001 0.000 0.239 107 G HA3 0.355 4.314 3.960 -0.001 0.000 0.239 107 G C 0.134 174.887 174.900 -0.245 0.000 1.240 107 G CA 0.052 44.999 45.100 -0.255 0.000 0.842 107 G HN 0.207 nan 8.290 nan 0.000 0.584 108 T N 1.621 116.076 114.554 -0.166 0.000 2.822 108 T HA 0.053 4.402 4.350 -0.001 0.000 0.288 108 T C 0.809 175.413 174.700 -0.160 0.000 0.991 108 T CA 0.330 62.352 62.100 -0.131 0.000 1.176 108 T CB 0.233 69.052 68.868 -0.080 0.000 0.951 108 T HN 0.398 nan 8.240 nan 0.000 0.526 109 K N 2.319 122.633 120.400 -0.144 0.000 2.524 109 K HA 0.277 4.596 4.320 -0.001 0.000 0.279 109 K C 1.467 177.981 176.600 -0.144 0.000 0.993 109 K CA 1.414 57.611 56.287 -0.150 0.000 1.030 109 K CB -0.236 32.201 32.500 -0.106 0.000 0.891 109 K HN 0.855 nan 8.250 nan 0.000 0.488 110 G N 2.684 111.366 108.800 -0.197 0.000 2.241 110 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.244 110 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.244 110 G C 0.466 175.240 174.900 -0.210 0.000 0.998 110 G CA 0.375 45.380 45.100 -0.159 0.000 0.621 110 G HN 0.542 nan 8.290 nan 0.000 0.519 111 K N 0.027 120.245 120.400 -0.302 0.000 2.646 111 K HA 0.332 4.652 4.320 -0.001 0.000 0.206 111 K C 0.395 176.616 176.600 -0.632 0.000 1.069 111 K CA -0.424 55.614 56.287 -0.415 0.000 1.067 111 K CB 0.694 33.133 32.500 -0.102 0.000 0.807 111 K HN 0.198 nan 8.250 nan 0.000 0.482 112 R N 0.566 120.670 120.500 -0.661 0.000 2.265 112 R HA 0.325 4.664 4.340 -0.001 0.000 0.319 112 R C -1.099 174.799 176.300 -0.671 0.000 1.006 112 R CA -0.172 55.604 56.100 -0.539 0.000 0.880 112 R CB 0.495 30.588 30.300 -0.346 0.000 1.077 112 R HN 0.014 nan 8.270 nan 0.000 0.454 113 Y N 0.460 120.545 120.300 -0.358 0.000 2.462 113 Y HA 0.663 5.213 4.550 -0.001 0.000 0.346 113 Y C -0.038 175.784 175.900 -0.129 0.000 0.976 113 Y CA -1.220 56.729 58.100 -0.252 0.000 1.044 113 Y CB 2.213 40.423 38.460 -0.418 0.000 1.230 113 Y HN 0.581 nan 8.280 nan 0.000 0.455 114 A N 2.967 125.871 122.820 0.141 0.000 2.331 114 A HA 0.726 5.045 4.320 -0.001 0.000 0.320 114 A C -1.316 176.368 177.584 0.166 0.000 1.138 114 A CA -0.632 51.481 52.037 0.127 0.000 0.790 114 A CB 0.657 19.710 19.000 0.087 0.000 1.206 114 A HN 0.621 nan 8.150 nan 0.000 0.470 115 L N 3.014 124.341 121.223 0.174 0.000 2.436 115 L HA 0.327 4.666 4.340 -0.001 0.000 0.265 115 L C -1.337 175.605 176.870 0.119 0.000 1.168 115 L CA -1.289 53.652 54.840 0.169 0.000 0.815 115 L CB 0.244 42.419 42.059 0.193 0.000 1.109 115 L HN 0.485 nan 8.230 nan 0.000 0.462 116 P HA -0.114 nan 4.420 nan 0.000 0.219 116 P C 0.389 177.551 177.300 -0.231 0.000 1.146 116 P CA 1.483 64.534 63.100 -0.082 0.000 0.808 116 P CB 0.142 31.759 31.700 -0.138 0.000 0.779 117 H N -1.894 117.237 119.070 0.101 0.000 2.542 117 H HA 0.464 5.019 4.556 -0.001 0.000 0.283 117 H C 0.688 176.081 175.328 0.109 0.000 1.059 117 H CA -0.384 55.725 56.048 0.102 0.000 1.162 117 H CB -0.303 29.508 29.762 0.083 0.000 1.539 117 H HN 0.048 nan 8.280 nan 0.000 0.543 118 A N 1.338 124.261 122.820 0.172 0.000 2.507 118 A HA 0.288 4.608 4.320 -0.001 0.000 0.235 118 A C 0.219 177.897 177.584 0.157 0.000 1.070 118 A CA 0.062 52.187 52.037 0.147 0.000 0.768 118 A CB 0.225 19.299 19.000 0.123 0.000 1.011 118 A HN 0.497 nan 8.150 nan 0.000 0.502 119 R N 0.639 121.223 120.500 0.141 0.000 2.502 119 R HA 0.474 4.813 4.340 -0.001 0.000 0.300 119 R C -1.652 174.725 176.300 0.129 0.000 0.984 119 R CA -0.512 55.701 56.100 0.188 0.000 0.882 119 R CB 1.588 31.982 30.300 0.157 0.000 1.180 119 R HN 0.583 nan 8.270 nan 0.000 0.444 120 I N 4.051 124.708 120.570 0.144 0.000 2.331 120 I HA 0.244 4.413 4.170 -0.001 0.000 0.292 120 I C -0.789 175.431 176.117 0.172 0.000 0.998 120 I CA -0.329 60.960 61.300 -0.018 0.000 1.267 120 I CB 1.135 38.895 38.000 -0.399 0.000 1.386 120 I HN 0.316 nan 8.210 nan 0.000 0.476 121 L N 7.179 128.461 121.223 0.099 0.000 2.341 121 L HA 0.567 4.907 4.340 -0.001 0.000 0.278 121 L C -0.351 176.618 176.870 0.164 0.000 1.005 121 L CA -0.344 54.607 54.840 0.184 0.000 0.818 121 L CB 1.590 43.714 42.059 0.108 0.000 1.259 121 L HN 0.447 nan 8.230 nan 0.000 0.418 122 M N 3.042 122.796 119.600 0.257 0.000 2.238 122 M HA 0.413 4.892 4.480 -0.001 0.000 0.350 122 M C -1.123 175.364 176.300 0.310 0.000 1.138 122 M CA -0.517 54.953 55.300 0.283 0.000 1.040 122 M CB 1.386 34.196 32.600 0.350 0.000 1.639 122 M HN 0.510 nan 8.290 nan 0.000 0.451 123 H N 1.552 120.725 119.070 0.173 0.000 2.856 123 H HA 0.266 4.821 4.556 -0.001 0.000 0.355 123 H C -1.366 174.070 175.328 0.180 0.000 1.079 123 H CA -0.519 55.617 56.048 0.147 0.000 1.240 123 H CB 1.633 31.458 29.762 0.105 0.000 1.701 123 H HN 0.651 nan 8.280 nan 0.000 0.527 124 Q N 6.170 125.873 119.800 -0.161 0.000 2.281 124 Q HA 0.230 4.569 4.340 -0.001 0.000 0.267 124 Q C -2.047 173.731 176.000 -0.370 0.000 1.053 124 Q CA -1.664 54.082 55.803 -0.095 0.000 0.905 124 Q CB 0.698 29.462 28.738 0.043 0.000 1.195 124 Q HN 0.522 nan 8.270 nan 0.000 0.398 137 A N 1.174 123.998 122.820 0.006 0.000 1.883 137 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 137 A C 2.046 179.640 177.584 0.017 0.000 1.186 137 A CA 2.660 54.704 52.037 0.011 0.000 0.624 137 A CB -1.001 18.005 19.000 0.009 0.000 0.822 137 A HN 0.538 nan 8.150 nan 0.000 0.444 138 I N -0.076 120.503 120.570 0.015 0.000 2.315 138 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 138 I C 2.652 178.786 176.117 0.027 0.000 1.117 138 I CA 1.391 62.702 61.300 0.019 0.000 1.404 138 I CB -0.491 37.517 38.000 0.014 0.000 1.071 138 I HN 0.398 nan 8.210 nan 0.000 0.419 139 Q N -0.075 119.738 119.800 0.022 0.000 2.050 139 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 139 Q C 2.436 178.473 176.000 0.062 0.000 0.980 139 Q CA 1.864 57.685 55.803 0.030 0.000 0.840 139 Q CB -0.341 28.399 28.738 0.003 0.000 0.898 139 Q HN 0.602 nan 8.270 nan 0.000 0.424 140 A N 1.272 124.123 122.820 0.051 0.000 1.858 140 A HA -0.255 4.064 4.320 -0.001 0.000 0.216 140 A C 1.825 179.474 177.584 0.108 0.000 1.190 140 A CA 1.630 53.719 52.037 0.087 0.000 0.617 140 A CB -0.631 18.401 19.000 0.054 0.000 0.827 140 A HN 0.366 nan 8.150 nan 0.000 0.443 141 E N -0.426 119.811 120.200 0.062 0.000 2.086 141 E HA -0.325 4.025 4.350 -0.001 0.000 0.205 141 E C 2.335 178.961 176.600 0.043 0.000 1.027 141 E CA 2.058 58.484 56.400 0.044 0.000 0.830 141 E CB -0.280 29.437 29.700 0.027 0.000 0.751 141 E HN 0.767 nan 8.360 nan 0.000 0.456 142 Q N -0.445 119.389 119.800 0.056 0.000 2.050 142 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 142 Q C 2.122 178.152 176.000 0.049 0.000 0.980 142 Q CA 1.297 57.126 55.803 0.043 0.000 0.840 142 Q CB -0.284 28.484 28.738 0.051 0.000 0.898 142 Q HN 0.262 nan 8.270 nan 0.000 0.424 143 F N 1.513 121.438 119.950 -0.042 0.000 2.095 143 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 143 F C 2.228 177.984 175.800 -0.074 0.000 1.104 143 F CA 1.369 59.332 58.000 -0.061 0.000 1.232 143 F CB -0.473 38.493 39.000 -0.055 0.000 0.987 143 F HN 0.021 nan 8.300 nan 0.000 0.475 144 A N -0.316 122.464 122.820 -0.067 0.000 1.940 144 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 144 A C 2.370 179.836 177.584 -0.196 0.000 1.176 144 A CA 2.002 53.955 52.037 -0.140 0.000 0.631 144 A CB -1.423 17.570 19.000 -0.013 0.000 0.814 144 A HN 0.299 nan 8.150 nan 0.000 0.446 145 V N 0.642 120.470 119.914 -0.142 0.000 2.237 145 V HA -0.298 3.822 4.120 -0.001 0.000 0.245 145 V C 2.462 178.438 176.094 -0.197 0.000 1.046 145 V CA 2.357 64.582 62.300 -0.126 0.000 1.007 145 V CB -0.784 30.997 31.823 -0.071 0.000 0.638 145 V HN 0.733 nan 8.190 nan 0.000 0.445 146 I N -1.351 119.066 120.570 -0.255 0.000 2.676 146 I HA -0.115 4.055 4.170 -0.001 0.000 0.259 146 I C 2.322 178.156 176.117 -0.472 0.000 1.194 146 I CA 1.540 62.660 61.300 -0.299 0.000 1.473 146 I CB -0.692 37.159 38.000 -0.248 0.000 1.096 146 I HN 0.166 nan 8.210 nan 0.000 0.443 147 K N 2.083 122.078 120.400 -0.674 0.000 2.009 147 K HA -0.250 4.069 4.320 -0.001 0.000 0.210 147 K C 2.312 178.523 176.600 -0.647 0.000 1.049 147 K CA 1.830 57.617 56.287 -0.833 0.000 0.929 147 K CB -0.126 31.849 32.500 -0.875 0.000 0.714 147 K HN 0.288 nan 8.250 nan 0.000 0.440 148 K N 0.480 120.677 120.400 -0.338 0.000 2.103 148 K HA -0.226 4.094 4.320 -0.001 0.000 0.207 148 K C 2.025 178.558 176.600 -0.113 0.000 1.048 148 K CA 1.902 58.119 56.287 -0.117 0.000 0.930 148 K CB -0.013 32.451 32.500 -0.060 0.000 0.716 148 K HN 0.107 nan 8.250 nan 0.000 0.444 149 E N 0.511 120.608 120.200 -0.172 0.000 2.107 149 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 149 E C 1.916 178.424 176.600 -0.153 0.000 0.982 149 E CA 0.963 57.288 56.400 -0.124 0.000 0.809 149 E CB -0.074 29.564 29.700 -0.104 0.000 0.756 149 E HN 0.170 nan 8.360 nan 0.000 0.459 150 M N -0.339 119.087 119.600 -0.290 0.000 2.067 150 M HA -0.144 4.336 4.480 -0.001 0.000 0.260 150 M C 1.507 177.737 176.300 -0.118 0.000 1.069 150 M CA 1.463 56.536 55.300 -0.377 0.000 1.117 150 M CB -0.507 31.709 32.600 -0.641 0.000 1.334 150 M HN 0.188 nan 8.290 nan 0.000 0.407 151 F N 0.283 120.162 119.950 -0.118 0.000 2.069 151 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 151 F C 2.745 178.491 175.800 -0.089 0.000 1.113 151 F CA 1.602 59.561 58.000 -0.068 0.000 1.214 151 F CB -1.380 37.581 39.000 -0.066 0.000 0.978 151 F HN 0.259 nan 8.300 nan 0.000 0.474 152 R N 0.492 121.049 120.500 0.095 0.000 2.103 152 R HA -0.201 4.139 4.340 -0.001 0.000 0.242 152 R C 2.204 178.422 176.300 -0.138 0.000 1.142 152 R CA 1.650 57.737 56.100 -0.021 0.000 0.960 152 R CB -0.588 29.693 30.300 -0.032 0.000 0.858 152 R HN 0.312 nan 8.270 nan 0.000 0.439 153 L N 0.548 121.649 121.223 -0.202 0.000 2.109 153 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 153 L C 2.226 178.501 176.870 -0.993 0.000 1.086 153 L CA 0.883 55.374 54.840 -0.582 0.000 0.760 153 L CB -0.469 41.281 42.059 -0.516 0.000 0.910 153 L HN 0.248 nan 8.230 nan 0.000 0.437 154 N N 0.293 118.773 118.700 -0.366 0.000 2.120 154 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 154 N C 1.837 177.264 175.510 -0.139 0.000 1.024 154 N CA 1.535 54.507 53.050 -0.130 0.000 0.852 154 N CB -0.167 38.469 38.487 0.249 0.000 1.003 154 N HN 0.308 nan 8.380 nan 0.000 0.424 155 A N 0.682 123.426 122.820 -0.126 0.000 1.883 155 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 155 A C 2.168 179.655 177.584 -0.161 0.000 1.186 155 A CA 1.924 53.882 52.037 -0.133 0.000 0.624 155 A CB -0.826 18.112 19.000 -0.104 0.000 0.822 155 A HN 0.514 nan 8.150 nan 0.000 0.444 156 E N -1.166 118.908 120.200 -0.211 0.000 2.058 156 E HA -0.195 4.155 4.350 -0.001 0.000 0.194 156 E C 1.713 178.297 176.600 -0.026 0.000 0.997 156 E CA 1.504 57.816 56.400 -0.146 0.000 0.801 156 E CB -0.247 29.347 29.700 -0.178 0.000 0.746 156 E HN 0.547 nan 8.360 nan 0.000 0.450 157 F N 0.616 120.496 119.950 -0.117 0.000 2.161 157 F HA -0.138 4.388 4.527 -0.001 0.000 0.300 157 F C 2.746 178.444 175.800 -0.171 0.000 1.089 157 F CA 1.680 59.592 58.000 -0.147 0.000 1.282 157 F CB -1.305 37.586 39.000 -0.182 0.000 1.010 157 F HN 0.206 nan 8.300 nan 0.000 0.485 158 T N -4.139 110.395 114.554 -0.034 0.000 3.022 158 T HA 0.446 4.796 4.350 -0.001 0.000 0.250 158 T C 1.885 176.436 174.700 -0.248 0.000 1.060 158 T CA 0.623 62.597 62.100 -0.211 0.000 1.013 158 T CB 0.238 68.869 68.868 -0.395 0.000 0.982 158 T HN 0.442 nan 8.240 nan 0.000 0.508 159 G N 1.244 109.936 108.800 -0.181 0.000 2.267 159 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.257 159 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.257 159 G C 0.183 174.953 174.900 -0.217 0.000 0.998 159 G CA 0.144 45.139 45.100 -0.176 0.000 0.620 159 G HN 0.641 nan 8.290 nan 0.000 0.529 160 Q N 1.157 120.772 119.800 -0.309 0.000 2.432 160 Q HA 0.337 4.676 4.340 -0.001 0.000 0.264 160 Q C -2.188 173.691 176.000 -0.202 0.000 1.035 160 Q CA -0.854 54.752 55.803 -0.329 0.000 0.908 160 Q CB 0.262 28.694 28.738 -0.509 0.000 1.280 160 Q HN 0.327 nan 8.270 nan 0.000 0.455 161 P HA 0.177 nan 4.420 nan 0.000 0.277 161 P C 0.715 177.953 177.300 -0.104 0.000 1.240 161 P CA -0.268 62.763 63.100 -0.115 0.000 0.798 161 P CB 0.629 32.271 31.700 -0.096 0.000 0.979 162 I N 1.221 121.738 120.570 -0.089 0.000 2.145 162 I HA -0.318 3.852 4.170 -0.001 0.000 0.244 162 I C 2.148 178.188 176.117 -0.128 0.000 1.075 162 I CA 1.721 62.965 61.300 -0.093 0.000 1.332 162 I CB -0.321 37.640 38.000 -0.066 0.000 1.033 162 I HN 0.506 nan 8.210 nan 0.000 0.410 163 E N 0.793 120.933 120.200 -0.101 0.000 2.204 163 E HA -0.283 4.066 4.350 -0.001 0.000 0.194 163 E C 2.096 178.642 176.600 -0.090 0.000 0.989 163 E CA 1.064 57.403 56.400 -0.101 0.000 0.824 163 E CB -0.527 29.131 29.700 -0.069 0.000 0.756 163 E HN 0.539 nan 8.360 nan 0.000 0.477 164 R N 0.550 121.010 120.500 -0.066 0.000 2.119 164 R HA -0.010 4.330 4.340 -0.001 0.000 0.222 164 R C 2.294 178.613 176.300 0.031 0.000 1.088 164 R CA 0.559 56.653 56.100 -0.010 0.000 0.984 164 R CB -0.001 30.290 30.300 -0.016 0.000 0.884 164 R HN 0.033 nan 8.270 nan 0.000 0.447 165 I N 1.283 121.835 120.570 -0.029 0.000 2.179 165 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 165 I C 2.047 178.050 176.117 -0.191 0.000 1.088 165 I CA 1.558 62.853 61.300 -0.009 0.000 1.357 165 I CB -1.085 36.897 38.000 -0.031 0.000 1.051 165 I HN 0.344 nan 8.210 nan 0.000 0.409 166 E N 0.661 120.615 120.200 -0.411 0.000 2.047 166 E HA -0.164 4.185 4.350 -0.001 0.000 0.191 166 E C 2.354 178.826 176.600 -0.214 0.000 0.987 166 E CA 1.334 57.401 56.400 -0.554 0.000 0.799 166 E CB -0.033 29.354 29.700 -0.523 0.000 0.752 166 E HN 0.451 nan 8.360 nan 0.000 0.449 167 A N 1.518 124.272 122.820 -0.111 0.000 1.883 167 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 167 A C 1.732 179.324 177.584 0.015 0.000 1.186 167 A CA 2.053 54.069 52.037 -0.034 0.000 0.624 167 A CB -0.555 18.437 19.000 -0.013 0.000 0.822 167 A HN 0.174 nan 8.150 nan 0.000 0.444 168 D N -0.149 120.286 120.400 0.058 0.000 2.144 168 D HA -0.065 4.574 4.640 -0.001 0.000 0.199 168 D C 2.261 178.638 176.300 0.128 0.000 0.984 168 D CA 1.507 55.576 54.000 0.115 0.000 0.834 168 D CB -0.403 40.529 40.800 0.220 0.000 0.955 168 D HN 0.391 nan 8.370 nan 0.000 0.465 169 S N 0.578 116.348 115.700 0.115 0.000 2.383 169 S HA -0.143 4.327 4.470 -0.001 0.000 0.227 169 S C 1.457 176.132 174.600 0.124 0.000 1.026 169 S CA 0.987 59.282 58.200 0.159 0.000 0.981 169 S CB -0.181 63.141 63.200 0.203 0.000 0.818 169 S HN 0.207 nan 8.310 nan 0.000 0.472 170 D N 1.574 122.017 120.400 0.070 0.000 2.084 170 D HA -0.109 4.531 4.640 -0.001 0.000 0.194 170 D C 1.949 178.299 176.300 0.083 0.000 0.990 170 D CA 1.011 55.050 54.000 0.065 0.000 0.826 170 D CB -0.063 40.757 40.800 0.032 0.000 0.971 170 D HN 0.479 nan 8.370 nan 0.000 0.453 171 R N 0.396 120.942 120.500 0.077 0.000 2.325 171 R HA 0.106 4.445 4.340 -0.001 0.000 0.214 171 R C -0.445 175.918 176.300 0.105 0.000 0.961 171 R CA 0.252 56.398 56.100 0.076 0.000 1.086 171 R CB -0.282 30.046 30.300 0.046 0.000 1.037 171 R HN -0.095 nan 8.270 nan 0.000 0.493 172 D N 1.779 122.269 120.400 0.150 0.000 2.735 172 D HA -0.209 4.431 4.640 -0.001 0.000 0.235 172 D C -0.557 175.840 176.300 0.163 0.000 1.175 172 D CA 0.939 55.053 54.000 0.190 0.000 0.683 172 D CB -0.604 40.310 40.800 0.190 0.000 1.008 172 D HN 0.467 nan 8.370 nan 0.000 0.416 173 R N 0.978 121.542 120.500 0.107 0.000 2.537 173 R HA 0.251 4.591 4.340 -0.001 0.000 0.280 173 R C 0.567 176.860 176.300 -0.011 0.000 1.058 173 R CA -0.172 55.899 56.100 -0.048 0.000 1.057 173 R CB 0.558 30.759 30.300 -0.165 0.000 0.973 173 R HN 0.459 nan 8.270 nan 0.000 0.438 174 W N 4.280 125.371 121.300 -0.347 0.000 2.850 174 W HA 0.564 5.224 4.660 0.000 0.000 0.349 174 W C -1.982 174.210 176.519 -0.544 0.000 1.133 174 W CA -1.408 55.779 57.345 -0.263 0.000 1.117 174 W CB 0.517 29.926 29.460 -0.085 0.000 1.442 174 W HN 0.370 nan 8.180 nan 0.000 0.575 175 F N 0.992 120.980 119.950 0.063 0.000 2.581 175 F HA 0.359 4.886 4.527 -0.001 0.000 0.311 175 F C 0.715 176.548 175.800 0.055 0.000 1.113 175 F CA -0.845 57.089 58.000 -0.109 0.000 0.935 175 F CB 2.176 41.156 39.000 -0.033 0.000 1.232 175 F HN 0.333 nan 8.300 nan 0.000 0.445 176 T N -0.841 113.778 114.554 0.108 0.000 2.849 176 T HA 0.475 4.825 4.350 -0.001 0.000 0.284 176 T C 1.268 176.064 174.700 0.160 0.000 1.004 176 T CA -0.158 62.039 62.100 0.162 0.000 1.021 176 T CB 1.535 70.440 68.868 0.061 0.000 1.013 176 T HN 0.768 nan 8.240 nan 0.000 0.527 177 A N 1.468 124.359 122.820 0.119 0.000 1.940 177 A HA -0.073 4.247 4.320 -0.001 0.000 0.221 177 A C 2.603 180.238 177.584 0.085 0.000 1.190 177 A CA 2.567 54.657 52.037 0.089 0.000 0.647 177 A CB -1.650 17.380 19.000 0.049 0.000 0.821 177 A HN 1.266 nan 8.150 nan 0.000 0.457 178 A N -0.578 122.282 122.820 0.067 0.000 1.835 178 A HA -0.189 4.131 4.320 -0.001 0.000 0.215 178 A C 1.883 179.527 177.584 0.100 0.000 1.199 178 A CA 1.705 53.780 52.037 0.063 0.000 0.615 178 A CB -0.808 18.214 19.000 0.037 0.000 0.838 178 A HN 0.615 nan 8.150 nan 0.000 0.444 179 E N -0.399 119.875 120.200 0.123 0.000 2.147 179 E HA -0.213 4.136 4.350 -0.001 0.000 0.199 179 E C 2.143 178.950 176.600 0.345 0.000 1.005 179 E CA 1.173 57.706 56.400 0.222 0.000 0.810 179 E CB -0.289 29.518 29.700 0.178 0.000 0.736 179 E HN 0.631 nan 8.360 nan 0.000 0.460 180 A N 0.686 123.669 122.820 0.271 0.000 1.970 180 A HA -0.082 4.238 4.320 -0.001 0.000 0.216 180 A C 2.075 179.753 177.584 0.158 0.000 1.170 180 A CA 0.587 52.746 52.037 0.204 0.000 0.645 180 A CB -0.284 18.808 19.000 0.154 0.000 0.816 180 A HN 0.217 nan 8.150 nan 0.000 0.447 181 L N 0.231 121.515 121.223 0.102 0.000 2.046 181 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 181 L C 2.095 178.974 176.870 0.015 0.000 1.077 181 L CA 2.663 57.523 54.840 0.034 0.000 0.747 181 L CB -0.721 41.353 42.059 0.024 0.000 0.896 181 L HN 0.541 nan 8.230 nan 0.000 0.432 182 E N -1.851 118.384 120.200 0.058 0.000 2.110 182 E HA -0.295 4.055 4.350 -0.001 0.000 0.193 182 E C 2.074 178.692 176.600 0.030 0.000 0.988 182 E CA 1.373 57.800 56.400 0.046 0.000 0.804 182 E CB -0.333 29.417 29.700 0.083 0.000 0.745 182 E HN 0.646 nan 8.360 nan 0.000 0.458 183 Y N -1.107 119.123 120.300 -0.116 0.000 2.420 183 Y HA 0.098 4.648 4.550 -0.000 0.000 0.292 183 Y C 1.315 176.963 175.900 -0.420 0.000 1.119 183 Y CA 1.368 59.312 58.100 -0.260 0.000 1.229 183 Y CB 0.773 39.011 38.460 -0.369 0.000 1.026 183 Y HN 0.161 nan 8.280 nan 0.000 0.554 184 G N -1.850 106.813 108.800 -0.228 0.000 2.192 184 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.193 184 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.193 184 G C 0.644 175.404 174.900 -0.234 0.000 0.999 184 G CA 0.114 45.053 45.100 -0.267 0.000 0.659 184 G HN 0.321 nan 8.290 nan 0.000 0.503 185 F N 0.884 120.796 119.950 -0.063 0.000 2.234 185 F HA 0.299 4.825 4.527 -0.001 0.000 0.299 185 F C 1.764 177.478 175.800 -0.143 0.000 1.087 185 F CA 1.532 59.475 58.000 -0.096 0.000 1.340 185 F CB -0.215 38.700 39.000 -0.142 0.000 1.031 185 F HN 0.410 nan 8.300 nan 0.000 0.500 186 V N -4.150 115.777 119.914 0.022 0.000 3.141 186 V HA 0.482 4.602 4.120 -0.001 0.000 0.312 186 V C -0.080 175.880 176.094 -0.223 0.000 1.157 186 V CA -0.866 61.366 62.300 -0.115 0.000 1.041 186 V CB 2.060 33.839 31.823 -0.073 0.000 1.071 186 V HN -0.121 nan 8.190 nan 0.000 0.441 187 D N -1.027 119.133 120.400 -0.401 0.000 2.422 187 D HA 0.199 4.838 4.640 -0.001 0.000 0.218 187 D C 0.014 175.828 176.300 -0.810 0.000 1.047 187 D CA 0.906 54.526 54.000 -0.633 0.000 0.885 187 D CB 0.360 40.661 40.800 -0.831 0.000 1.035 187 D HN 0.714 nan 8.370 nan 0.000 0.502 188 H N -0.327 118.624 119.070 -0.198 0.000 2.895 188 H HA 0.449 5.004 4.556 -0.001 0.000 0.373 188 H C -0.416 174.938 175.328 0.042 0.000 1.174 188 H CA -0.561 55.457 56.048 -0.050 0.000 1.144 188 H CB 2.180 31.954 29.762 0.020 0.000 1.793 188 H HN -0.177 nan 8.280 nan 0.000 0.551 189 I N 2.911 123.597 120.570 0.193 0.000 2.330 189 I HA 0.235 4.405 4.170 -0.001 0.000 0.289 189 I C 0.198 176.423 176.117 0.180 0.000 1.001 189 I CA -0.351 61.045 61.300 0.159 0.000 1.193 189 I CB 1.326 39.383 38.000 0.095 0.000 1.345 189 I HN 0.285 nan 8.210 nan 0.000 0.461 190 I N 6.582 127.271 120.570 0.198 0.000 2.353 190 I HA 0.412 4.581 4.170 -0.001 0.000 0.293 190 I C -0.246 175.939 176.117 0.114 0.000 0.992 190 I CA 0.417 61.817 61.300 0.167 0.000 1.268 190 I CB 0.970 39.069 38.000 0.165 0.000 1.387 190 I HN 0.613 nan 8.210 nan 0.000 0.478 191 T N 0.000 114.605 114.554 0.084 0.000 3.816 191 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 191 T CA 0.000 62.141 62.100 0.067 0.000 1.349 191 T CB 0.000 68.905 68.868 0.061 0.000 0.612 191 T HN 0.000 nan 8.240 nan 0.000 0.658