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 3f38_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVXXQAGL GEYLFERLTL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.590 174.600 -0.017 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 Q N 3.420 123.208 119.800 -0.020 0.000 2.226 3 Q HA -0.081 4.258 4.340 -0.002 0.000 0.204 3 Q C 1.651 177.634 176.000 -0.029 0.000 0.975 3 Q CA 2.077 57.868 55.803 -0.021 0.000 0.866 3 Q CB -0.717 28.009 28.738 -0.020 0.000 0.915 3 Q HN 0.910 nan 8.270 nan 0.000 0.440 4 I N -2.245 118.301 120.570 -0.040 0.000 3.645 4 I HA 0.191 4.360 4.170 -0.002 0.000 0.300 4 I C 1.079 177.157 176.117 -0.064 0.000 1.260 4 I CA -0.601 60.665 61.300 -0.056 0.000 1.365 4 I CB 0.057 38.012 38.000 -0.075 0.000 1.077 4 I HN -0.076 nan 8.210 nan 0.000 0.439 5 R N 2.958 123.429 120.500 -0.049 0.000 2.484 5 R HA 0.107 4.445 4.340 -0.002 0.000 0.293 5 R C -0.463 175.829 176.300 -0.014 0.000 1.023 5 R CA 0.479 56.559 56.100 -0.033 0.000 1.037 5 R CB 0.303 30.610 30.300 0.011 0.000 0.951 5 R HN 0.515 nan 8.270 nan 0.000 0.418 6 Q N 3.731 123.525 119.800 -0.011 0.000 2.280 6 Q HA 0.055 4.394 4.340 -0.002 0.000 0.259 6 Q C -0.921 175.097 176.000 0.030 0.000 0.964 6 Q CA -0.386 55.418 55.803 0.001 0.000 0.844 6 Q CB 1.151 29.873 28.738 -0.026 0.000 1.334 6 Q HN 0.932 nan 8.270 nan 0.000 0.423 7 N N 2.859 121.585 118.700 0.043 0.000 2.714 7 N HA -0.264 4.474 4.740 -0.002 0.000 0.250 7 N C -1.706 173.875 175.510 0.118 0.000 1.117 7 N CA 0.485 53.568 53.050 0.055 0.000 0.719 7 N CB -0.310 38.203 38.487 0.043 0.000 1.081 7 N HN 0.542 nan 8.380 nan 0.000 0.557 8 Y N 1.674 121.949 120.300 -0.042 0.000 2.464 8 Y HA 0.354 4.903 4.550 -0.002 0.000 0.326 8 Y C 0.181 176.055 175.900 -0.042 0.000 0.969 8 Y CA -0.633 57.439 58.100 -0.048 0.000 1.270 8 Y CB 0.541 38.962 38.460 -0.064 0.000 1.103 8 Y HN 0.179 nan 8.280 nan 0.000 0.491 9 S N 1.524 117.052 115.700 -0.287 0.000 2.593 9 S HA 0.077 4.546 4.470 -0.002 0.000 0.269 9 S C 1.341 175.751 174.600 -0.317 0.000 1.334 9 S CA 0.044 58.107 58.200 -0.228 0.000 1.015 9 S CB 1.161 64.259 63.200 -0.170 0.000 0.912 9 S HN 0.787 nan 8.310 nan 0.000 0.541 10 T N -0.639 113.806 114.554 -0.182 0.000 2.881 10 T HA -0.121 4.228 4.350 -0.002 0.000 0.270 10 T C 1.190 175.785 174.700 -0.175 0.000 1.068 10 T CA 1.450 63.455 62.100 -0.159 0.000 1.131 10 T CB -0.640 68.175 68.868 -0.088 0.000 0.871 10 T HN 0.690 nan 8.240 nan 0.000 0.479 11 E N 0.836 120.938 120.200 -0.164 0.000 2.072 11 E HA 0.024 4.373 4.350 -0.002 0.000 0.191 11 E C 2.374 178.871 176.600 -0.172 0.000 0.985 11 E CA 0.777 57.096 56.400 -0.134 0.000 0.801 11 E CB -0.522 29.117 29.700 -0.101 0.000 0.750 11 E HN 0.353 nan 8.360 nan 0.000 0.452 12 V N 0.974 120.730 119.914 -0.265 0.000 2.307 12 V HA -0.245 3.873 4.120 -0.002 0.000 0.245 12 V C 2.345 178.232 176.094 -0.345 0.000 1.045 12 V CA 1.950 64.067 62.300 -0.304 0.000 1.024 12 V CB -0.395 31.182 31.823 -0.411 0.000 0.651 12 V HN 0.315 nan 8.190 nan 0.000 0.449 13 E N 0.386 120.274 120.200 -0.520 0.000 2.070 13 E HA -0.297 4.052 4.350 -0.002 0.000 0.197 13 E C 2.199 178.723 176.600 -0.126 0.000 1.004 13 E CA 1.782 58.015 56.400 -0.278 0.000 0.805 13 E CB -0.242 29.341 29.700 -0.194 0.000 0.744 13 E HN 0.563 nan 8.360 nan 0.000 0.451 14 A N 1.054 123.797 122.820 -0.128 0.000 1.902 14 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 14 A C 2.408 179.951 177.584 -0.068 0.000 1.181 14 A CA 1.867 53.854 52.037 -0.083 0.000 0.623 14 A CB -0.796 18.161 19.000 -0.071 0.000 0.818 14 A HN 0.436 nan 8.150 nan 0.000 0.443 15 A N -0.665 122.110 122.820 -0.074 0.000 1.972 15 A HA 0.018 4.337 4.320 -0.002 0.000 0.219 15 A C 2.205 179.766 177.584 -0.038 0.000 1.169 15 A CA 1.729 53.738 52.037 -0.047 0.000 0.635 15 A CB -0.800 18.171 19.000 -0.049 0.000 0.810 15 A HN 0.368 nan 8.150 nan 0.000 0.446 16 V N 0.843 120.726 119.914 -0.052 0.000 2.358 16 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 16 V C 2.274 178.340 176.094 -0.047 0.000 1.047 16 V CA 2.026 64.300 62.300 -0.042 0.000 1.035 16 V CB -0.868 30.946 31.823 -0.016 0.000 0.658 16 V HN 0.550 nan 8.190 nan 0.000 0.452 17 N N 0.285 118.946 118.700 -0.064 0.000 2.166 17 N HA -0.131 4.608 4.740 -0.002 0.000 0.186 17 N C 1.973 177.459 175.510 -0.041 0.000 1.019 17 N CA 1.282 54.276 53.050 -0.095 0.000 0.856 17 N CB -0.309 38.105 38.487 -0.123 0.000 0.993 17 N HN 0.475 nan 8.380 nan 0.000 0.426 18 R N 0.178 120.668 120.500 -0.017 0.000 2.092 18 R HA -0.046 4.293 4.340 -0.002 0.000 0.231 18 R C 1.994 178.329 176.300 0.059 0.000 1.119 18 R CA 0.612 56.724 56.100 0.019 0.000 0.970 18 R CB -0.409 29.899 30.300 0.014 0.000 0.864 18 R HN 0.120 nan 8.270 nan 0.000 0.440 19 L N 0.760 122.018 121.223 0.057 0.000 2.093 19 L HA -0.116 4.222 4.340 -0.002 0.000 0.208 19 L C 2.085 179.071 176.870 0.192 0.000 1.085 19 L CA 1.368 56.283 54.840 0.126 0.000 0.755 19 L CB -0.230 41.866 42.059 0.062 0.000 0.904 19 L HN -0.104 nan 8.230 nan 0.000 0.435 20 V N 0.229 120.204 119.914 0.101 0.000 2.287 20 V HA -0.355 3.764 4.120 -0.002 0.000 0.248 20 V C 2.523 178.744 176.094 0.212 0.000 1.053 20 V CA 2.134 64.520 62.300 0.143 0.000 1.027 20 V CB -0.929 30.930 31.823 0.061 0.000 0.646 20 V HN 0.646 nan 8.190 nan 0.000 0.447 21 N N -0.017 118.778 118.700 0.158 0.000 2.104 21 N HA -0.189 4.550 4.740 -0.002 0.000 0.190 21 N C 1.899 177.507 175.510 0.165 0.000 1.024 21 N CA 1.686 54.833 53.050 0.161 0.000 0.853 21 N CB -0.087 38.469 38.487 0.115 0.000 1.008 21 N HN 0.393 nan 8.380 nan 0.000 0.424 22 L N 0.428 121.751 121.223 0.166 0.000 2.093 22 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 22 L C 1.897 178.838 176.870 0.117 0.000 1.085 22 L CA 1.429 56.344 54.840 0.125 0.000 0.755 22 L CB -0.760 41.367 42.059 0.112 0.000 0.904 22 L HN 0.182 nan 8.230 nan 0.000 0.435 23 Y N -1.033 119.339 120.300 0.118 0.000 2.200 23 Y HA -0.209 4.340 4.550 -0.002 0.000 0.290 23 Y C 2.333 178.323 175.900 0.150 0.000 1.137 23 Y CA 1.557 59.748 58.100 0.151 0.000 1.163 23 Y CB -0.139 38.433 38.460 0.187 0.000 0.988 23 Y HN 0.106 nan 8.280 nan 0.000 0.518 24 L N -0.663 120.728 121.223 0.281 0.000 2.093 24 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 24 L C 2.640 179.613 176.870 0.172 0.000 1.085 24 L CA 1.165 56.128 54.840 0.204 0.000 0.755 24 L CB -0.441 41.721 42.059 0.172 0.000 0.904 24 L HN 0.132 nan 8.230 nan 0.000 0.435 25 R N 0.177 120.771 120.500 0.157 0.000 2.092 25 R HA -0.140 4.199 4.340 -0.002 0.000 0.231 25 R C 2.292 178.649 176.300 0.095 0.000 1.119 25 R CA 1.367 57.562 56.100 0.159 0.000 0.970 25 R CB -0.179 30.192 30.300 0.119 0.000 0.864 25 R HN 0.353 nan 8.270 nan 0.000 0.440 26 A N -0.119 122.712 122.820 0.019 0.000 1.902 26 A HA -0.165 4.153 4.320 -0.002 0.000 0.217 26 A C 2.173 179.752 177.584 -0.007 0.000 1.181 26 A CA 1.876 53.848 52.037 -0.109 0.000 0.623 26 A CB -0.725 18.194 19.000 -0.134 0.000 0.818 26 A HN 0.407 nan 8.150 nan 0.000 0.443 27 S N -1.908 113.891 115.700 0.166 0.000 2.374 27 S HA -0.215 4.254 4.470 -0.002 0.000 0.227 27 S C 1.946 176.709 174.600 0.271 0.000 1.037 27 S CA 1.779 60.133 58.200 0.255 0.000 1.024 27 S CB -0.530 62.805 63.200 0.225 0.000 0.861 27 S HN 0.612 nan 8.310 nan 0.000 0.456 28 Y N 2.314 122.658 120.300 0.074 0.000 2.200 28 Y HA -0.041 4.508 4.550 -0.002 0.000 0.290 28 Y C 2.686 178.610 175.900 0.041 0.000 1.137 28 Y CA 1.774 59.918 58.100 0.073 0.000 1.163 28 Y CB -1.221 37.276 38.460 0.062 0.000 0.988 28 Y HN 0.271 nan 8.280 nan 0.000 0.518 29 T N -0.164 114.391 114.554 0.001 0.000 2.746 29 T HA -0.215 4.133 4.350 -0.002 0.000 0.267 29 T C 1.602 176.109 174.700 -0.322 0.000 1.039 29 T CA 1.881 63.849 62.100 -0.220 0.000 1.142 29 T CB -0.555 68.098 68.868 -0.359 0.000 0.866 29 T HN 0.301 nan 8.240 nan 0.000 0.444 30 Y N 0.715 120.953 120.300 -0.103 0.000 2.293 30 Y HA 0.098 4.647 4.550 -0.002 0.000 0.291 30 Y C 2.071 177.979 175.900 0.013 0.000 1.137 30 Y CA -0.273 57.761 58.100 -0.110 0.000 1.202 30 Y CB -0.795 37.669 38.460 0.006 0.000 0.990 30 Y HN 0.113 nan 8.280 nan 0.000 0.537 31 L N -0.834 120.550 121.223 0.268 0.000 2.017 31 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 31 L C 2.608 179.689 176.870 0.352 0.000 1.073 31 L CA 2.125 57.172 54.840 0.345 0.000 0.745 31 L CB -1.091 41.210 42.059 0.403 0.000 0.894 31 L HN 0.173 nan 8.230 nan 0.000 0.432 32 S N -0.984 114.836 115.700 0.200 0.000 2.356 32 S HA -0.172 4.297 4.470 -0.002 0.000 0.223 32 S C 2.081 176.791 174.600 0.184 0.000 1.032 32 S CA 1.592 59.934 58.200 0.237 0.000 1.005 32 S CB -0.447 62.894 63.200 0.234 0.000 0.867 32 S HN 0.471 nan 8.310 nan 0.000 0.449 33 L N 0.892 121.958 121.223 -0.262 0.000 2.012 33 L HA -0.062 4.277 4.340 -0.002 0.000 0.210 33 L C 2.831 179.823 176.870 0.203 0.000 1.073 33 L CA 1.413 55.959 54.840 -0.491 0.000 0.748 33 L CB -1.111 40.291 42.059 -1.094 0.000 0.891 33 L HN 0.511 nan 8.230 nan 0.000 0.431 34 G N -0.558 108.387 108.800 0.241 0.000 2.459 34 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.217 34 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.217 34 G C 1.342 176.311 174.900 0.114 0.000 1.183 34 G CA 0.749 45.986 45.100 0.229 0.000 0.776 34 G HN 0.231 nan 8.290 nan 0.000 0.552 35 F N -0.685 119.411 119.950 0.244 0.000 2.325 35 F HA 0.100 4.626 4.527 -0.002 0.000 0.299 35 F C 2.246 178.159 175.800 0.189 0.000 1.090 35 F CA 0.541 58.658 58.000 0.195 0.000 1.392 35 F CB -0.392 38.705 39.000 0.162 0.000 1.053 35 F HN 0.237 nan 8.300 nan 0.000 0.521 36 Y N -0.343 120.110 120.300 0.254 0.000 2.181 36 Y HA -0.270 4.279 4.550 -0.002 0.000 0.288 36 Y C 1.806 177.673 175.900 -0.056 0.000 1.146 36 Y CA 1.565 59.720 58.100 0.093 0.000 1.164 36 Y CB -0.836 37.699 38.460 0.124 0.000 0.982 36 Y HN 0.004 nan 8.280 nan 0.000 0.515 37 F N 0.103 120.108 119.950 0.092 0.000 2.604 37 F HA -0.018 4.508 4.527 -0.002 0.000 0.298 37 F C 1.850 177.603 175.800 -0.078 0.000 1.131 37 F CA 1.401 59.383 58.000 -0.031 0.000 1.457 37 F CB -0.348 38.739 39.000 0.145 0.000 1.095 37 F HN 0.145 nan 8.300 nan 0.000 0.574 38 D N -0.193 120.251 120.400 0.072 0.000 2.349 38 D HA -0.010 4.629 4.640 -0.002 0.000 0.215 38 D C 0.745 177.062 176.300 0.028 0.000 1.016 38 D CA 0.086 54.107 54.000 0.036 0.000 0.870 38 D CB 0.150 40.974 40.800 0.040 0.000 0.917 38 D HN 0.020 nan 8.370 nan 0.000 0.524 39 R N 0.918 121.391 120.500 -0.046 0.000 2.640 39 R HA 0.006 4.345 4.340 -0.002 0.000 0.270 39 R C 1.401 177.669 176.300 -0.054 0.000 1.024 39 R CA 0.647 56.709 56.100 -0.063 0.000 1.085 39 R CB 0.467 30.662 30.300 -0.175 0.000 0.963 39 R HN 0.349 nan 8.270 nan 0.000 0.426 40 D N 1.908 122.296 120.400 -0.020 0.000 2.219 40 D HA -0.172 4.466 4.640 -0.002 0.000 0.205 40 D C 0.370 176.656 176.300 -0.022 0.000 0.970 40 D CA 1.085 55.080 54.000 -0.009 0.000 0.851 40 D CB 0.027 40.830 40.800 0.005 0.000 0.943 40 D HN 0.604 nan 8.370 nan 0.000 0.488 41 D N 0.375 120.748 120.400 -0.046 0.000 2.325 41 D HA 0.010 4.648 4.640 -0.002 0.000 0.225 41 D C 1.501 177.754 176.300 -0.078 0.000 1.096 41 D CA -0.176 53.797 54.000 -0.046 0.000 0.844 41 D CB 0.668 41.447 40.800 -0.034 0.000 0.925 41 D HN 0.258 nan 8.370 nan 0.000 0.513 42 V N -0.042 119.801 119.914 -0.118 0.000 3.278 42 V HA 0.418 4.537 4.120 -0.002 0.000 0.215 42 V C 0.910 176.998 176.094 -0.011 0.000 1.287 42 V CA 0.278 62.490 62.300 -0.147 0.000 1.302 42 V CB -0.528 31.007 31.823 -0.479 0.000 1.228 42 V HN 0.304 nan 8.190 nan 0.000 0.523 43 A N 0.914 123.728 122.820 -0.010 0.000 2.578 43 A HA -0.192 4.127 4.320 -0.002 0.000 0.298 43 A C -0.188 177.447 177.584 0.085 0.000 1.472 43 A CA 0.805 52.864 52.037 0.037 0.000 0.734 43 A CB -2.037 16.982 19.000 0.032 0.000 1.091 43 A HN 0.475 nan 8.150 nan 0.000 0.426 44 L N 0.023 121.325 121.223 0.131 0.000 2.408 44 L HA 0.316 4.654 4.340 -0.002 0.000 0.257 44 L C 1.321 178.186 176.870 -0.008 0.000 1.053 44 L CA -0.011 54.890 54.840 0.102 0.000 0.922 44 L CB 1.150 43.333 42.059 0.206 0.000 1.261 44 L HN 0.673 nan 8.230 nan 0.000 0.458 45 E N 2.013 122.158 120.200 -0.093 0.000 2.106 45 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 45 E C 1.902 178.261 176.600 -0.401 0.000 0.984 45 E CA 1.345 57.582 56.400 -0.270 0.000 0.806 45 E CB 0.277 29.840 29.700 -0.230 0.000 0.750 45 E HN 0.837 nan 8.360 nan 0.000 0.458 46 G N 0.303 108.966 108.800 -0.227 0.000 2.422 46 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.218 46 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.218 46 G C 1.598 176.373 174.900 -0.209 0.000 1.146 46 G CA 0.912 45.902 45.100 -0.183 0.000 0.769 46 G HN 0.212 nan 8.290 nan 0.000 0.547 47 V N 0.409 120.167 119.914 -0.259 0.000 2.307 47 V HA -0.199 3.920 4.120 -0.002 0.000 0.245 47 V C 2.960 178.946 176.094 -0.180 0.000 1.045 47 V CA 1.541 63.616 62.300 -0.375 0.000 1.024 47 V CB -0.874 30.525 31.823 -0.708 0.000 0.651 47 V HN 0.590 nan 8.190 nan 0.000 0.449 48 C N 0.384 119.648 119.300 -0.060 0.000 2.398 48 C HA -0.251 4.207 4.460 -0.002 0.000 0.276 48 C C 2.823 177.810 174.990 -0.005 0.000 1.222 48 C CA 1.687 60.723 59.018 0.030 0.000 1.746 48 C CB -1.323 26.354 27.740 -0.106 0.000 2.039 48 C HN 0.685 nan 8.230 nan 0.000 0.470 49 H N -0.958 118.093 119.070 -0.031 0.000 2.387 49 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 49 H C 2.015 177.303 175.328 -0.067 0.000 1.090 49 H CA 1.962 57.977 56.048 -0.055 0.000 1.332 49 H CB -1.159 28.566 29.762 -0.061 0.000 1.386 49 H HN 0.683 nan 8.280 nan 0.000 0.516 50 F N 0.927 120.780 119.950 -0.162 0.000 2.095 50 F HA -0.231 4.295 4.527 -0.002 0.000 0.298 50 F C 1.952 177.549 175.800 -0.339 0.000 1.104 50 F CA 1.267 59.069 58.000 -0.331 0.000 1.232 50 F CB -0.542 38.115 39.000 -0.571 0.000 0.987 50 F HN -0.066 nan 8.300 nan 0.000 0.475 51 F N 0.431 120.328 119.950 -0.088 0.000 2.206 51 F HA -0.006 4.520 4.527 -0.002 0.000 0.298 51 F C 2.499 178.200 175.800 -0.166 0.000 1.090 51 F CA 0.969 58.847 58.000 -0.202 0.000 1.323 51 F CB -0.904 38.128 39.000 0.053 0.000 1.028 51 F HN -0.164 nan 8.300 nan 0.000 0.492 52 R N 0.436 120.987 120.500 0.085 0.000 2.096 52 R HA -0.125 4.213 4.340 -0.002 0.000 0.235 52 R C 2.000 178.287 176.300 -0.023 0.000 1.127 52 R CA 1.085 57.212 56.100 0.045 0.000 0.968 52 R CB -0.546 29.767 30.300 0.021 0.000 0.861 52 R HN 0.272 nan 8.270 nan 0.000 0.440 53 E N 0.888 121.027 120.200 -0.101 0.000 2.110 53 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 53 E C 2.181 178.652 176.600 -0.215 0.000 0.988 53 E CA 0.821 57.133 56.400 -0.147 0.000 0.804 53 E CB -0.178 29.413 29.700 -0.182 0.000 0.745 53 E HN 0.326 nan 8.360 nan 0.000 0.458 54 L N 0.281 121.272 121.223 -0.386 0.000 2.093 54 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 54 L C 2.513 179.261 176.870 -0.204 0.000 1.085 54 L CA 0.939 55.472 54.840 -0.513 0.000 0.755 54 L CB -0.499 40.841 42.059 -1.198 0.000 0.904 54 L HN 0.047 nan 8.230 nan 0.000 0.435 55 A N 0.098 122.908 122.820 -0.018 0.000 1.908 55 A HA -0.285 4.034 4.320 -0.002 0.000 0.218 55 A C 2.285 179.946 177.584 0.128 0.000 1.181 55 A CA 2.061 54.210 52.037 0.187 0.000 0.627 55 A CB -0.534 18.598 19.000 0.220 0.000 0.818 55 A HN 0.512 nan 8.150 nan 0.000 0.445 56 E N -0.465 119.770 120.200 0.058 0.000 2.051 56 E HA -0.224 4.125 4.350 -0.002 0.000 0.192 56 E C 1.807 178.435 176.600 0.046 0.000 0.991 56 E CA 1.268 57.697 56.400 0.048 0.000 0.799 56 E CB -0.140 29.568 29.700 0.013 0.000 0.748 56 E HN 0.531 nan 8.360 nan 0.000 0.449 57 E N 0.757 120.962 120.200 0.008 0.000 2.085 57 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 57 E C 2.020 178.694 176.600 0.124 0.000 0.994 57 E CA 0.926 57.337 56.400 0.020 0.000 0.801 57 E CB -0.098 29.579 29.700 -0.039 0.000 0.743 57 E HN 0.195 nan 8.360 nan 0.000 0.453 58 K N 0.593 121.102 120.400 0.181 0.000 2.057 58 K HA -0.072 4.247 4.320 -0.002 0.000 0.206 58 K C 2.134 178.940 176.600 0.343 0.000 1.050 58 K CA 0.556 57.044 56.287 0.334 0.000 0.935 58 K CB -0.364 32.313 32.500 0.295 0.000 0.715 58 K HN 0.077 nan 8.250 nan 0.000 0.439 59 R N 1.596 122.232 120.500 0.225 0.000 2.081 59 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 59 R C 1.871 178.266 176.300 0.158 0.000 1.131 59 R CA 1.605 57.815 56.100 0.184 0.000 0.960 59 R CB 0.003 30.381 30.300 0.130 0.000 0.856 59 R HN 0.269 nan 8.270 nan 0.000 0.436 60 E N -1.035 119.237 120.200 0.119 0.000 2.085 60 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 60 E C 1.874 178.519 176.600 0.074 0.000 0.994 60 E CA 1.170 57.613 56.400 0.070 0.000 0.801 60 E CB -0.239 29.475 29.700 0.023 0.000 0.743 60 E HN 0.574 nan 8.360 nan 0.000 0.453 61 G N 1.159 110.031 108.800 0.120 0.000 2.421 61 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.216 61 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.216 61 G C 1.697 176.666 174.900 0.115 0.000 1.171 61 G CA 0.942 46.099 45.100 0.094 0.000 0.775 61 G HN 0.364 nan 8.290 nan 0.000 0.543 62 A N 0.948 123.867 122.820 0.165 0.000 1.883 62 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 62 A C 2.174 179.850 177.584 0.153 0.000 1.186 62 A CA 2.095 54.232 52.037 0.166 0.000 0.624 62 A CB -0.485 18.665 19.000 0.251 0.000 0.822 62 A HN 0.472 nan 8.150 nan 0.000 0.444 63 E N -1.032 119.254 120.200 0.143 0.000 2.110 63 E HA -0.191 4.157 4.350 -0.002 0.000 0.193 63 E C 2.284 178.955 176.600 0.119 0.000 0.988 63 E CA 1.106 57.578 56.400 0.121 0.000 0.804 63 E CB -0.154 29.600 29.700 0.090 0.000 0.745 63 E HN 0.614 nan 8.360 nan 0.000 0.458 64 R N 0.780 121.366 120.500 0.144 0.000 2.081 64 R HA -0.124 4.214 4.340 -0.002 0.000 0.235 64 R C 2.232 178.725 176.300 0.322 0.000 1.131 64 R CA 0.940 57.164 56.100 0.208 0.000 0.960 64 R CB -0.132 30.274 30.300 0.178 0.000 0.856 64 R HN 0.158 nan 8.270 nan 0.000 0.436 65 L N 0.508 121.903 121.223 0.286 0.000 2.046 65 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 65 L C 2.364 179.241 176.870 0.011 0.000 1.077 65 L CA 1.115 56.030 54.840 0.124 0.000 0.747 65 L CB -0.282 41.777 42.059 -0.001 0.000 0.896 65 L HN 0.262 nan 8.230 nan 0.000 0.432 66 L N -0.358 120.895 121.223 0.051 0.000 2.056 66 L HA -0.220 4.119 4.340 -0.002 0.000 0.207 66 L C 2.690 179.563 176.870 0.005 0.000 1.078 66 L CA 1.219 56.076 54.840 0.029 0.000 0.749 66 L CB -0.456 41.671 42.059 0.113 0.000 0.901 66 L HN 0.244 nan 8.230 nan 0.000 0.433 67 K N 0.059 120.476 120.400 0.028 0.000 2.057 67 K HA -0.243 4.076 4.320 -0.002 0.000 0.207 67 K C 2.281 178.846 176.600 -0.057 0.000 1.049 67 K CA 1.443 57.734 56.287 0.007 0.000 0.931 67 K CB -0.076 32.448 32.500 0.041 0.000 0.714 67 K HN 0.145 nan 8.250 nan 0.000 0.440 68 M N 1.189 120.723 119.600 -0.109 0.000 2.132 68 M HA -0.193 4.286 4.480 -0.002 0.000 0.263 68 M C 2.131 178.255 176.300 -0.293 0.000 1.065 68 M CA 1.794 56.920 55.300 -0.290 0.000 1.122 68 M CB -0.453 31.679 32.600 -0.781 0.000 1.365 68 M HN 0.217 nan 8.290 nan 0.000 0.411 69 Q N 0.910 120.584 119.800 -0.209 0.000 2.045 69 Q HA -0.198 4.140 4.340 -0.002 0.000 0.206 69 Q C 1.515 177.398 176.000 -0.196 0.000 0.991 69 Q CA 2.818 58.520 55.803 -0.167 0.000 0.851 69 Q CB -0.469 28.220 28.738 -0.082 0.000 0.911 69 Q HN 0.717 nan 8.270 nan 0.000 0.418 70 N N -1.010 117.610 118.700 -0.133 0.000 2.166 70 N HA -0.173 4.566 4.740 -0.002 0.000 0.186 70 N C 1.815 177.231 175.510 -0.155 0.000 1.019 70 N CA 1.029 54.010 53.050 -0.115 0.000 0.856 70 N CB -0.056 38.396 38.487 -0.060 0.000 0.993 70 N HN 0.366 nan 8.380 nan 0.000 0.426 71 Q N 0.176 119.870 119.800 -0.177 0.000 2.170 71 Q HA -0.024 4.315 4.340 -0.002 0.000 0.203 71 Q C 1.388 177.216 176.000 -0.285 0.000 0.976 71 Q CA 0.905 56.596 55.803 -0.187 0.000 0.858 71 Q CB 0.208 28.853 28.738 -0.156 0.000 0.907 71 Q HN 0.227 nan 8.270 nan 0.000 0.433 72 R N -1.000 119.240 120.500 -0.434 0.000 2.297 72 R HA 0.078 4.416 4.340 -0.002 0.000 0.197 72 R C 1.121 177.138 176.300 -0.471 0.000 0.943 72 R CA 0.817 56.537 56.100 -0.633 0.000 1.038 72 R CB 0.414 29.913 30.300 -1.335 0.000 0.957 72 R HN 0.432 nan 8.270 nan 0.000 0.484 73 G N 0.107 108.730 108.800 -0.294 0.000 2.157 73 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.248 73 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.248 73 G C 0.537 175.399 174.900 -0.064 0.000 0.979 73 G CA 0.093 45.106 45.100 -0.144 0.000 0.650 73 G HN 0.596 nan 8.290 nan 0.000 0.529 74 G N -0.843 107.910 108.800 -0.079 0.000 2.616 74 G HA2 0.547 4.506 3.960 -0.002 0.000 0.268 74 G HA3 0.547 4.506 3.960 -0.002 0.000 0.268 74 G C -0.103 174.807 174.900 0.017 0.000 1.213 74 G CA -0.544 44.624 45.100 0.115 0.000 0.926 74 G HN 0.305 nan 8.290 nan 0.000 0.523 75 R N -0.073 120.436 120.500 0.015 0.000 2.409 75 R HA 0.488 4.827 4.340 -0.002 0.000 0.313 75 R C 0.121 176.377 176.300 -0.073 0.000 0.953 75 R CA -0.775 55.310 56.100 -0.025 0.000 0.849 75 R CB 1.228 31.518 30.300 -0.015 0.000 1.171 75 R HN 0.656 nan 8.270 nan 0.000 0.458 76 A N 4.752 127.504 122.820 -0.114 0.000 2.520 76 A HA 0.315 4.634 4.320 -0.002 0.000 0.245 76 A C -0.143 177.244 177.584 -0.329 0.000 1.072 76 A CA 0.253 52.121 52.037 -0.281 0.000 0.761 76 A CB 0.144 18.967 19.000 -0.295 0.000 1.004 76 A HN 0.631 nan 8.150 nan 0.000 0.499 77 L N 2.477 123.436 121.223 -0.439 0.000 2.409 77 L HA 0.521 4.860 4.340 -0.002 0.000 0.272 77 L C -1.233 175.395 176.870 -0.403 0.000 0.980 77 L CA -0.360 54.308 54.840 -0.287 0.000 0.826 77 L CB 1.824 43.809 42.059 -0.124 0.000 1.268 77 L HN 0.680 nan 8.230 nan 0.000 0.407 78 F N 1.579 121.539 119.950 0.016 0.000 2.422 78 F HA 0.537 5.062 4.527 -0.002 0.000 0.333 78 F C 0.440 176.251 175.800 0.018 0.000 1.095 78 F CA -0.488 57.523 58.000 0.019 0.000 1.038 78 F CB 1.580 40.589 39.000 0.015 0.000 1.156 78 F HN 0.362 nan 8.300 nan 0.000 0.483 79 Q N 0.658 120.582 119.800 0.207 0.000 2.418 79 Q HA 0.301 4.640 4.340 -0.002 0.000 0.276 79 Q C -1.128 174.945 176.000 0.121 0.000 1.081 79 Q CA -1.027 54.854 55.803 0.129 0.000 0.864 79 Q CB 1.375 30.163 28.738 0.084 0.000 1.384 79 Q HN 0.490 nan 8.270 nan 0.000 0.467 80 D N 0.959 121.409 120.400 0.084 0.000 2.449 80 D HA 0.047 4.686 4.640 -0.002 0.000 0.236 80 D C -0.368 175.981 176.300 0.082 0.000 1.149 80 D CA 0.084 54.126 54.000 0.070 0.000 0.878 80 D CB 0.451 41.287 40.800 0.060 0.000 1.198 80 D HN 0.104 nan 8.370 nan 0.000 0.446 81 L N 3.455 124.721 121.223 0.072 0.000 2.255 81 L HA 0.097 4.436 4.340 -0.002 0.000 0.289 81 L C -0.060 176.908 176.870 0.164 0.000 1.046 81 L CA -0.389 54.512 54.840 0.102 0.000 0.816 81 L CB 0.663 42.735 42.059 0.022 0.000 1.197 81 L HN 0.143 nan 8.230 nan 0.000 0.427 82 Q N 3.958 123.851 119.800 0.154 0.000 2.337 82 Q HA 0.053 4.392 4.340 -0.002 0.000 0.270 82 Q C -0.013 176.105 176.000 0.196 0.000 1.002 82 Q CA 0.037 55.924 55.803 0.140 0.000 0.888 82 Q CB 0.540 29.330 28.738 0.087 0.000 1.222 82 Q HN 0.567 nan 8.270 nan 0.000 0.400 83 K N 2.183 122.667 120.400 0.140 0.000 2.380 83 K HA 0.239 4.558 4.320 -0.002 0.000 0.267 83 K C -2.269 174.293 176.600 -0.063 0.000 0.990 83 K CA -1.269 55.025 56.287 0.011 0.000 0.946 83 K CB -0.403 32.084 32.500 -0.021 0.000 0.937 83 K HN 0.168 nan 8.250 nan 0.000 0.491 84 P HA -0.080 nan 4.420 nan 0.000 0.269 84 P C 0.331 177.612 177.300 -0.033 0.000 1.217 84 P CA -0.176 62.905 63.100 -0.032 0.000 0.783 84 P CB 0.729 32.471 31.700 0.070 0.000 0.898 85 S N -0.341 115.366 115.700 0.012 0.000 2.474 85 S HA -0.061 4.407 4.470 -0.002 0.000 0.235 85 S C 0.600 175.033 174.600 -0.278 0.000 0.997 85 S CA 0.697 58.846 58.200 -0.085 0.000 0.949 85 S CB -0.341 62.848 63.200 -0.019 0.000 0.766 85 S HN 0.407 nan 8.310 nan 0.000 0.517 86 Q N 0.097 119.560 119.800 -0.562 0.000 2.421 86 Q HA 0.405 4.744 4.340 -0.002 0.000 0.280 86 Q C -0.709 174.777 176.000 -0.857 0.000 1.085 86 Q CA -0.550 54.695 55.803 -0.931 0.000 0.807 86 Q CB 2.008 29.728 28.738 -1.696 0.000 1.405 86 Q HN 0.141 nan 8.270 nan 0.000 0.419 87 D N 0.418 120.436 120.400 -0.637 0.000 2.338 87 D HA 0.067 4.705 4.640 -0.002 0.000 0.208 87 D C -0.395 175.606 176.300 -0.499 0.000 0.997 87 D CA 0.839 54.587 54.000 -0.419 0.000 0.880 87 D CB 1.073 41.734 40.800 -0.232 0.000 0.980 87 D HN 0.413 nan 8.370 nan 0.000 0.509 88 E N -0.848 118.914 120.200 -0.731 0.000 2.266 88 E HA 0.256 4.605 4.350 -0.002 0.000 0.268 88 E C -0.474 175.446 176.600 -1.133 0.000 0.879 88 E CA -0.592 55.356 56.400 -0.753 0.000 0.762 88 E CB 1.855 31.371 29.700 -0.307 0.000 1.199 88 E HN 0.023 nan 8.360 nan 0.000 0.422 89 W N 1.552 122.015 121.300 -1.394 0.000 3.005 89 W HA 0.299 4.959 4.660 -0.002 0.000 0.374 89 W C 1.088 177.329 176.519 -0.464 0.000 1.076 89 W CA 0.335 57.183 57.345 -0.829 0.000 1.794 89 W CB 0.912 29.932 29.460 -0.733 0.000 1.113 89 W HN 0.980 nan 8.180 nan 0.000 0.584 90 G N 1.145 109.803 108.800 -0.237 0.000 2.550 90 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.277 90 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.277 90 G C 0.432 175.496 174.900 0.273 0.000 1.190 90 G CA 0.483 45.631 45.100 0.080 0.000 0.971 90 G HN 0.272 nan 8.290 nan 0.000 0.559 91 T N -2.732 111.978 114.554 0.262 0.000 2.816 91 T HA 0.561 4.910 4.350 -0.002 0.000 0.282 91 T C 1.624 176.615 174.700 0.486 0.000 0.993 91 T CA 0.997 63.296 62.100 0.332 0.000 0.994 91 T CB 1.081 70.069 68.868 0.200 0.000 1.025 91 T HN 1.004 nan 8.240 nan 0.000 0.529 92 T N 0.940 115.770 114.554 0.460 0.000 2.759 92 T HA -0.116 4.232 4.350 -0.002 0.000 0.269 92 T C 1.814 176.622 174.700 0.180 0.000 1.042 92 T CA 1.441 63.723 62.100 0.303 0.000 1.140 92 T CB -0.491 68.421 68.868 0.075 0.000 0.864 92 T HN 0.496 nan 8.240 nan 0.000 0.455 93 L N 1.750 123.036 121.223 0.105 0.000 2.017 93 L HA -0.101 4.237 4.340 -0.002 0.000 0.208 93 L C 1.881 178.822 176.870 0.119 0.000 1.073 93 L CA 1.908 56.777 54.840 0.048 0.000 0.745 93 L CB -0.799 41.270 42.059 0.016 0.000 0.894 93 L HN 0.085 nan 8.230 nan 0.000 0.432 94 D N -0.036 120.464 120.400 0.166 0.000 2.123 94 D HA -0.179 4.460 4.640 -0.002 0.000 0.196 94 D C 2.155 178.592 176.300 0.228 0.000 0.992 94 D CA 1.609 55.712 54.000 0.171 0.000 0.833 94 D CB -0.182 40.717 40.800 0.164 0.000 0.954 94 D HN 0.534 nan 8.370 nan 0.000 0.455 95 A N 0.622 123.636 122.820 0.324 0.000 1.898 95 A HA -0.143 4.175 4.320 -0.002 0.000 0.216 95 A C 2.157 179.935 177.584 0.324 0.000 1.181 95 A CA 1.503 53.740 52.037 0.333 0.000 0.620 95 A CB -0.457 18.889 19.000 0.577 0.000 0.819 95 A HN 0.136 nan 8.150 nan 0.000 0.442 96 M N -0.028 119.774 119.600 0.337 0.000 2.175 96 M HA -0.062 4.417 4.480 -0.002 0.000 0.264 96 M C 1.812 178.239 176.300 0.213 0.000 1.063 96 M CA 1.669 57.152 55.300 0.305 0.000 1.119 96 M CB -0.370 32.310 32.600 0.134 0.000 1.377 96 M HN 0.366 nan 8.290 nan 0.000 0.415 97 K N -0.541 119.951 120.400 0.153 0.000 2.026 97 K HA -0.099 4.220 4.320 -0.002 0.000 0.208 97 K C 1.987 178.662 176.600 0.125 0.000 1.048 97 K CA 1.503 57.860 56.287 0.117 0.000 0.929 97 K CB -0.462 32.094 32.500 0.092 0.000 0.713 97 K HN 0.433 nan 8.250 nan 0.000 0.439 98 A N 1.485 124.390 122.820 0.142 0.000 1.933 98 A HA -0.107 4.211 4.320 -0.002 0.000 0.218 98 A C 2.364 179.998 177.584 0.083 0.000 1.175 98 A CA 1.779 53.888 52.037 0.120 0.000 0.628 98 A CB -0.643 18.468 19.000 0.186 0.000 0.814 98 A HN 0.343 nan 8.150 nan 0.000 0.444 99 A N -0.179 122.732 122.820 0.152 0.000 1.877 99 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 99 A C 2.137 179.855 177.584 0.223 0.000 1.186 99 A CA 1.576 53.775 52.037 0.269 0.000 0.620 99 A CB -0.502 18.859 19.000 0.603 0.000 0.822 99 A HN 0.458 nan 8.150 nan 0.000 0.443 100 I N 0.092 120.775 120.570 0.188 0.000 2.315 100 I HA -0.156 4.013 4.170 -0.002 0.000 0.248 100 I C 2.339 178.512 176.117 0.092 0.000 1.117 100 I CA 1.341 62.722 61.300 0.135 0.000 1.404 100 I CB -0.549 37.518 38.000 0.111 0.000 1.071 100 I HN 0.178 nan 8.210 nan 0.000 0.419 101 V N 1.175 121.136 119.914 0.079 0.000 2.287 101 V HA -0.298 3.820 4.120 -0.002 0.000 0.248 101 V C 2.568 178.684 176.094 0.037 0.000 1.053 101 V CA 1.905 64.237 62.300 0.053 0.000 1.027 101 V CB -0.817 31.036 31.823 0.050 0.000 0.646 101 V HN 0.414 nan 8.190 nan 0.000 0.447 102 L N 0.205 121.443 121.223 0.025 0.000 2.012 102 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 102 L C 2.469 179.344 176.870 0.008 0.000 1.073 102 L CA 2.007 56.836 54.840 -0.018 0.000 0.748 102 L CB -0.880 41.111 42.059 -0.114 0.000 0.891 102 L HN 0.292 nan 8.230 nan 0.000 0.431 103 E N -0.014 120.225 120.200 0.066 0.000 2.106 103 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 103 E C 2.161 178.791 176.600 0.050 0.000 0.984 103 E CA 0.948 57.391 56.400 0.070 0.000 0.806 103 E CB -0.203 29.564 29.700 0.111 0.000 0.750 103 E HN 0.578 nan 8.360 nan 0.000 0.458 104 K N 0.558 120.988 120.400 0.050 0.000 2.097 104 K HA -0.017 4.302 4.320 -0.002 0.000 0.206 104 K C 2.289 178.910 176.600 0.034 0.000 1.049 104 K CA 0.926 57.238 56.287 0.042 0.000 0.933 104 K CB -0.064 32.460 32.500 0.040 0.000 0.717 104 K HN -0.043 nan 8.250 nan 0.000 0.442 105 S N 1.660 117.375 115.700 0.024 0.000 2.383 105 S HA -0.052 4.416 4.470 -0.002 0.000 0.227 105 S C 2.001 176.612 174.600 0.018 0.000 1.026 105 S CA 0.873 59.084 58.200 0.018 0.000 0.981 105 S CB -0.154 63.051 63.200 0.008 0.000 0.818 105 S HN 0.199 nan 8.310 nan 0.000 0.472 106 L N 1.689 122.910 121.223 -0.002 0.000 2.056 106 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 106 L C 2.502 179.417 176.870 0.076 0.000 1.078 106 L CA 1.099 55.933 54.840 -0.010 0.000 0.749 106 L CB -0.609 41.367 42.059 -0.139 0.000 0.901 106 L HN 0.444 nan 8.230 nan 0.000 0.433 107 N N -0.323 118.421 118.700 0.074 0.000 2.120 107 N HA -0.273 4.466 4.740 -0.002 0.000 0.188 107 N C 1.968 177.525 175.510 0.078 0.000 1.024 107 N CA 1.134 54.239 53.050 0.093 0.000 0.852 107 N CB 0.152 38.682 38.487 0.071 0.000 1.003 107 N HN 0.203 nan 8.380 nan 0.000 0.424 108 Q N 0.977 120.812 119.800 0.058 0.000 2.124 108 Q HA -0.021 4.318 4.340 -0.002 0.000 0.202 108 Q C 1.799 177.835 176.000 0.059 0.000 0.977 108 Q CA 1.822 57.655 55.803 0.050 0.000 0.850 108 Q CB -0.470 28.291 28.738 0.038 0.000 0.901 108 Q HN 0.438 nan 8.270 nan 0.000 0.429 109 A N -0.018 122.843 122.820 0.068 0.000 1.902 109 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 109 A C 2.106 179.744 177.584 0.089 0.000 1.181 109 A CA 1.423 53.505 52.037 0.075 0.000 0.623 109 A CB -0.760 18.294 19.000 0.088 0.000 0.818 109 A HN 0.449 nan 8.150 nan 0.000 0.443 110 L N -0.752 120.540 121.223 0.115 0.000 2.046 110 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 110 L C 2.546 179.485 176.870 0.114 0.000 1.077 110 L CA 1.039 55.948 54.840 0.115 0.000 0.747 110 L CB -0.506 41.647 42.059 0.157 0.000 0.896 110 L HN 0.373 nan 8.230 nan 0.000 0.432 111 L N -0.682 120.596 121.223 0.092 0.000 2.056 111 L HA -0.195 4.144 4.340 -0.002 0.000 0.207 111 L C 2.251 179.179 176.870 0.097 0.000 1.078 111 L CA 0.933 55.820 54.840 0.079 0.000 0.749 111 L CB -0.624 41.460 42.059 0.041 0.000 0.901 111 L HN 0.259 nan 8.230 nan 0.000 0.433 112 D N 0.159 120.603 120.400 0.074 0.000 2.123 112 D HA -0.201 4.438 4.640 -0.002 0.000 0.196 112 D C 2.057 178.395 176.300 0.063 0.000 0.992 112 D CA 1.149 55.185 54.000 0.060 0.000 0.833 112 D CB -0.196 40.630 40.800 0.043 0.000 0.954 112 D HN 0.133 nan 8.370 nan 0.000 0.455 113 L N 0.475 121.738 121.223 0.067 0.000 2.093 113 L HA -0.137 4.201 4.340 -0.002 0.000 0.208 113 L C 2.169 179.076 176.870 0.062 0.000 1.085 113 L CA 1.726 56.593 54.840 0.046 0.000 0.755 113 L CB -0.657 41.422 42.059 0.032 0.000 0.904 113 L HN 0.135 nan 8.230 nan 0.000 0.435 114 H N -0.270 118.816 119.070 0.025 0.000 2.353 114 H HA -0.105 4.450 4.556 -0.002 0.000 0.300 114 H C 1.958 177.300 175.328 0.023 0.000 1.090 114 H CA 1.617 57.684 56.048 0.032 0.000 1.327 114 H CB 0.174 29.958 29.762 0.036 0.000 1.383 114 H HN 0.461 nan 8.280 nan 0.000 0.508 115 A N 1.180 124.109 122.820 0.181 0.000 1.902 115 A HA -0.142 4.176 4.320 -0.002 0.000 0.217 115 A C 2.568 180.174 177.584 0.035 0.000 1.181 115 A CA 1.409 53.515 52.037 0.114 0.000 0.623 115 A CB -0.862 18.189 19.000 0.085 0.000 0.818 115 A HN 0.415 nan 8.150 nan 0.000 0.443 116 L N 0.252 121.484 121.223 0.015 0.000 2.012 116 L HA -0.067 4.272 4.340 -0.002 0.000 0.210 116 L C 2.409 179.253 176.870 -0.044 0.000 1.073 116 L CA 2.502 57.331 54.840 -0.017 0.000 0.748 116 L CB -1.211 40.833 42.059 -0.025 0.000 0.891 116 L HN 0.304 nan 8.230 nan 0.000 0.431 117 G N -1.575 107.183 108.800 -0.069 0.000 2.446 117 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 117 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 117 G C 1.580 176.423 174.900 -0.094 0.000 1.168 117 G CA 0.990 46.031 45.100 -0.098 0.000 0.771 117 G HN 0.499 nan 8.290 nan 0.000 0.551 118 S N 1.096 116.732 115.700 -0.107 0.000 2.370 118 S HA -0.050 4.419 4.470 -0.002 0.000 0.226 118 S C 2.788 177.377 174.600 -0.019 0.000 1.033 118 S CA 1.301 59.470 58.200 -0.050 0.000 1.011 118 S CB -0.444 62.762 63.200 0.010 0.000 0.852 118 S HN 0.610 nan 8.310 nan 0.000 0.457 119 A N 1.150 123.962 122.820 -0.013 0.000 1.933 119 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 119 A C 1.947 179.521 177.584 -0.017 0.000 1.175 119 A CA 1.062 53.094 52.037 -0.009 0.000 0.628 119 A CB -0.340 18.656 19.000 -0.007 0.000 0.814 119 A HN 0.388 nan 8.150 nan 0.000 0.444 120 Q N -1.276 118.507 119.800 -0.028 0.000 2.365 120 Q HA 0.320 4.659 4.340 -0.002 0.000 0.203 120 Q C 0.665 176.654 176.000 -0.019 0.000 0.929 120 Q CA 0.596 56.380 55.803 -0.031 0.000 0.948 120 Q CB -0.261 28.446 28.738 -0.051 0.000 1.043 120 Q HN 0.899 nan 8.270 nan 0.000 0.505 121 A N 2.316 125.127 122.820 -0.014 0.000 2.560 121 A HA -0.181 4.138 4.320 -0.002 0.000 0.299 121 A C -0.206 177.381 177.584 0.005 0.000 1.484 121 A CA 0.957 52.991 52.037 -0.004 0.000 0.749 121 A CB -1.612 17.389 19.000 0.002 0.000 1.072 121 A HN 0.273 nan 8.150 nan 0.000 0.426 122 D N 0.100 120.500 120.400 -0.000 0.000 2.460 122 D HA 0.378 5.016 4.640 -0.002 0.000 0.268 122 D C -0.952 175.368 176.300 0.034 0.000 1.153 122 D CA -1.498 52.522 54.000 0.033 0.000 0.929 122 D CB 0.816 41.636 40.800 0.034 0.000 1.015 122 D HN 0.280 nan 8.370 nan 0.000 0.502 123 P HA -0.134 nan 4.420 nan 0.000 0.225 123 P C 1.372 178.720 177.300 0.080 0.000 1.156 123 P CA 0.615 63.739 63.100 0.041 0.000 0.787 123 P CB 0.290 32.019 31.700 0.049 0.000 0.802 124 H N 0.550 119.644 119.070 0.039 0.000 2.353 124 H HA -0.090 4.465 4.556 -0.002 0.000 0.300 124 H C 1.916 177.307 175.328 0.105 0.000 1.090 124 H CA 1.114 57.201 56.048 0.065 0.000 1.327 124 H CB -0.451 29.333 29.762 0.037 0.000 1.383 124 H HN -0.042 nan 8.280 nan 0.000 0.508 125 L N 0.836 122.155 121.223 0.160 0.000 1.989 125 L HA -0.184 4.154 4.340 -0.002 0.000 0.211 125 L C 2.860 179.769 176.870 0.064 0.000 1.071 125 L CA 1.855 56.765 54.840 0.116 0.000 0.749 125 L CB -1.118 41.003 42.059 0.102 0.000 0.890 125 L HN 0.327 nan 8.230 nan 0.000 0.431 126 C N -0.101 119.161 119.300 -0.064 0.000 2.398 126 C HA -0.210 4.249 4.460 -0.002 0.000 0.276 126 C C 2.530 177.550 174.990 0.049 0.000 1.222 126 C CA 1.265 60.160 59.018 -0.204 0.000 1.746 126 C CB -1.280 26.242 27.740 -0.363 0.000 2.039 126 C HN 0.762 nan 8.230 nan 0.000 0.470 127 D N -0.519 119.901 120.400 0.032 0.000 2.144 127 D HA -0.166 4.473 4.640 -0.002 0.000 0.200 127 D C 1.875 178.181 176.300 0.010 0.000 0.978 127 D CA 0.933 54.946 54.000 0.021 0.000 0.833 127 D CB -0.342 40.446 40.800 -0.020 0.000 0.961 127 D HN 0.481 nan 8.370 nan 0.000 0.470 128 F N 0.773 120.647 119.950 -0.127 0.000 2.095 128 F HA -0.127 4.398 4.527 -0.002 0.000 0.298 128 F C 1.804 177.699 175.800 0.157 0.000 1.104 128 F CA 1.422 59.413 58.000 -0.014 0.000 1.232 128 F CB -0.192 38.770 39.000 -0.063 0.000 0.987 128 F HN 0.010 nan 8.300 nan 0.000 0.475 129 L N -0.148 121.195 121.223 0.199 0.000 2.109 129 L HA -0.147 4.192 4.340 -0.002 0.000 0.207 129 L C 2.352 179.303 176.870 0.136 0.000 1.086 129 L CA 1.461 56.409 54.840 0.181 0.000 0.760 129 L CB -0.766 41.437 42.059 0.239 0.000 0.910 129 L HN 0.173 nan 8.230 nan 0.000 0.437 130 E N -0.512 119.749 120.200 0.101 0.000 2.072 130 E HA -0.203 4.146 4.350 -0.002 0.000 0.191 130 E C 2.345 178.891 176.600 -0.090 0.000 0.985 130 E CA 1.415 57.832 56.400 0.028 0.000 0.801 130 E CB -0.073 29.657 29.700 0.050 0.000 0.750 130 E HN 0.261 nan 8.360 nan 0.000 0.452 131 S N -0.143 115.420 115.700 -0.228 0.000 2.355 131 S HA -0.156 4.313 4.470 -0.002 0.000 0.222 131 S C 1.586 175.854 174.600 -0.554 0.000 1.031 131 S CA 1.345 59.263 58.200 -0.470 0.000 0.993 131 S CB -0.113 62.630 63.200 -0.762 0.000 0.859 131 S HN 0.353 nan 8.310 nan 0.000 0.453 132 H N -2.156 116.775 119.070 -0.232 0.000 2.622 132 H HA 0.363 4.917 4.556 -0.002 0.000 0.269 132 H C 0.696 175.672 175.328 -0.587 0.000 0.977 132 H CA 0.455 56.246 56.048 -0.429 0.000 1.179 132 H CB 0.394 29.763 29.762 -0.655 0.000 1.458 132 H HN 0.398 nan 8.280 nan 0.000 0.531 133 F N -1.434 118.463 119.950 -0.090 0.000 2.411 133 F HA 0.154 4.681 4.527 -0.001 0.000 0.286 133 F C 1.557 177.371 175.800 0.023 0.000 0.858 133 F CA -0.076 57.921 58.000 -0.005 0.000 1.080 133 F CB 0.184 39.190 39.000 0.010 0.000 0.961 133 F HN -0.097 nan 8.300 nan 0.000 0.742 134 L N 0.264 121.598 121.223 0.184 0.000 2.017 134 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 134 L C 1.898 178.798 176.870 0.049 0.000 1.073 134 L CA 1.918 56.819 54.840 0.103 0.000 0.745 134 L CB -0.480 41.603 42.059 0.041 0.000 0.894 134 L HN 0.146 nan 8.230 nan 0.000 0.432 135 D N -0.114 120.292 120.400 0.009 0.000 2.149 135 D HA -0.212 4.426 4.640 -0.002 0.000 0.201 135 D C 2.106 178.401 176.300 -0.008 0.000 0.972 135 D CA 0.886 54.879 54.000 -0.011 0.000 0.835 135 D CB 0.166 40.945 40.800 -0.035 0.000 0.966 135 D HN 0.281 nan 8.370 nan 0.000 0.476 136 E N 0.066 120.257 120.200 -0.015 0.000 2.085 136 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 136 E C 1.647 178.261 176.600 0.023 0.000 0.994 136 E CA 1.022 57.412 56.400 -0.017 0.000 0.801 136 E CB 0.075 29.739 29.700 -0.060 0.000 0.743 136 E HN 0.178 nan 8.360 nan 0.000 0.453 137 E N 0.334 120.575 120.200 0.067 0.000 2.047 137 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 137 E C 2.304 178.932 176.600 0.048 0.000 0.987 137 E CA 0.852 57.302 56.400 0.082 0.000 0.799 137 E CB -0.363 29.410 29.700 0.123 0.000 0.752 137 E HN 0.189 nan 8.360 nan 0.000 0.449 138 V N 1.701 121.635 119.914 0.034 0.000 2.287 138 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 138 V C 2.303 178.401 176.094 0.006 0.000 1.053 138 V CA 1.933 64.243 62.300 0.017 0.000 1.027 138 V CB -0.353 31.474 31.823 0.006 0.000 0.646 138 V HN 0.247 nan 8.190 nan 0.000 0.447 139 K N -0.587 119.812 120.400 -0.002 0.000 2.063 139 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 139 K C 2.079 178.671 176.600 -0.013 0.000 1.048 139 K CA 1.612 57.891 56.287 -0.013 0.000 0.928 139 K CB -0.402 32.086 32.500 -0.021 0.000 0.713 139 K HN 0.290 nan 8.250 nan 0.000 0.442 140 L N 1.442 122.664 121.223 -0.002 0.000 2.056 140 L HA -0.099 4.239 4.340 -0.002 0.000 0.207 140 L C 1.895 178.778 176.870 0.020 0.000 1.078 140 L CA 1.480 56.322 54.840 0.004 0.000 0.749 140 L CB -0.200 41.862 42.059 0.005 0.000 0.901 140 L HN 0.137 nan 8.230 nan 0.000 0.433 141 I N -0.479 120.108 120.570 0.029 0.000 2.286 141 I HA -0.277 3.892 4.170 -0.002 0.000 0.248 141 I C 2.455 178.578 176.117 0.009 0.000 1.115 141 I CA 1.261 62.582 61.300 0.035 0.000 1.392 141 I CB -0.360 37.663 38.000 0.039 0.000 1.065 141 I HN 0.254 nan 8.210 nan 0.000 0.418 142 K N 1.833 122.228 120.400 -0.008 0.000 2.063 142 K HA -0.233 4.086 4.320 -0.002 0.000 0.208 142 K C 2.056 178.615 176.600 -0.068 0.000 1.048 142 K CA 1.730 58.000 56.287 -0.028 0.000 0.928 142 K CB -0.286 32.199 32.500 -0.026 0.000 0.713 142 K HN 0.122 nan 8.250 nan 0.000 0.442 143 K N -0.196 120.147 120.400 -0.095 0.000 2.057 143 K HA -0.103 4.216 4.320 -0.002 0.000 0.207 143 K C 2.094 178.487 176.600 -0.344 0.000 1.049 143 K CA 1.697 57.845 56.287 -0.232 0.000 0.931 143 K CB -0.113 32.283 32.500 -0.173 0.000 0.714 143 K HN 0.189 nan 8.250 nan 0.000 0.440 144 M N -0.142 119.393 119.600 -0.108 0.000 2.175 144 M HA -0.080 4.398 4.480 -0.002 0.000 0.264 144 M C 2.247 178.547 176.300 0.000 0.000 1.063 144 M CA 1.682 56.985 55.300 0.004 0.000 1.119 144 M CB -0.367 32.314 32.600 0.135 0.000 1.377 144 M HN 0.375 nan 8.290 nan 0.000 0.415 145 G N 0.236 109.029 108.800 -0.013 0.000 2.418 145 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.217 145 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.217 145 G C 1.035 175.928 174.900 -0.011 0.000 1.158 145 G CA 1.013 46.112 45.100 -0.002 0.000 0.771 145 G HN 0.337 nan 8.290 nan 0.000 0.545 146 D N 0.149 120.522 120.400 -0.045 0.000 2.117 146 D HA -0.080 4.559 4.640 -0.002 0.000 0.197 146 D C 2.232 178.580 176.300 0.079 0.000 0.987 146 D CA 0.885 54.877 54.000 -0.013 0.000 0.829 146 D CB -0.343 40.425 40.800 -0.054 0.000 0.961 146 D HN 0.262 nan 8.370 nan 0.000 0.460 147 H N 0.125 119.200 119.070 0.008 0.000 2.321 147 H HA -0.053 4.501 4.556 -0.002 0.000 0.300 147 H C 2.132 177.341 175.328 -0.199 0.000 1.087 147 H CA 0.437 56.480 56.048 -0.008 0.000 1.319 147 H CB -0.722 29.026 29.762 -0.024 0.000 1.379 147 H HN 0.086 nan 8.280 nan 0.000 0.501 148 L N 0.552 121.772 121.223 -0.005 0.000 2.042 148 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 148 L C 2.204 179.024 176.870 -0.083 0.000 1.076 148 L CA 1.919 56.716 54.840 -0.071 0.000 0.749 148 L CB -1.022 41.031 42.059 -0.010 0.000 0.893 148 L HN 0.181 nan 8.230 nan 0.000 0.432 149 T N -0.125 114.409 114.554 -0.034 0.000 2.746 149 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 149 T C 1.776 176.453 174.700 -0.038 0.000 1.039 149 T CA 1.604 63.690 62.100 -0.025 0.000 1.142 149 T CB -0.307 68.561 68.868 0.000 0.000 0.866 149 T HN 0.423 nan 8.240 nan 0.000 0.444 150 N N 0.831 119.514 118.700 -0.029 0.000 2.142 150 N HA 0.038 4.777 4.740 -0.002 0.000 0.186 150 N C 1.965 177.383 175.510 -0.152 0.000 1.023 150 N CA 0.920 53.964 53.050 -0.011 0.000 0.852 150 N CB -0.223 38.365 38.487 0.169 0.000 0.998 150 N HN 0.378 nan 8.380 nan 0.000 0.424 151 I N 1.752 122.073 120.570 -0.415 0.000 2.163 151 I HA -0.290 3.879 4.170 -0.002 0.000 0.243 151 I C 2.325 178.322 176.117 -0.199 0.000 1.085 151 I CA 1.252 62.266 61.300 -0.476 0.000 1.347 151 I CB -0.240 37.402 38.000 -0.597 0.000 1.044 151 I HN 0.129 nan 8.210 nan 0.000 0.408 152 Q N 0.067 119.786 119.800 -0.136 0.000 2.124 152 Q HA -0.234 4.104 4.340 -0.002 0.000 0.202 152 Q C 2.302 178.278 176.000 -0.040 0.000 0.977 152 Q CA 1.317 57.080 55.803 -0.067 0.000 0.850 152 Q CB -0.210 28.502 28.738 -0.044 0.000 0.901 152 Q HN 0.360 nan 8.270 nan 0.000 0.429 153 R N 0.542 121.020 120.500 -0.036 0.000 2.120 153 R HA -0.092 4.247 4.340 -0.002 0.000 0.234 153 R C 1.746 178.044 176.300 -0.004 0.000 1.123 153 R CA 0.936 57.029 56.100 -0.011 0.000 0.975 153 R CB 0.007 30.307 30.300 0.000 0.000 0.866 153 R HN 0.228 nan 8.270 nan 0.000 0.446 154 L N 0.235 121.451 121.223 -0.012 0.000 2.418 154 L HA 0.100 4.438 4.340 -0.002 0.000 0.218 154 L C 0.612 177.487 176.870 0.009 0.000 1.125 154 L CA -0.141 54.704 54.840 0.008 0.000 0.835 154 L CB 0.517 42.589 42.059 0.021 0.000 0.953 154 L HN 0.087 nan 8.230 nan 0.000 0.454 159 A N 0.572 123.412 122.820 0.034 0.000 1.898 159 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 159 A C 1.874 179.495 177.584 0.061 0.000 1.181 159 A CA 2.191 54.253 52.037 0.042 0.000 0.620 159 A CB -0.457 18.567 19.000 0.039 0.000 0.819 159 A HN 0.595 nan 8.150 nan 0.000 0.442 160 G N 0.068 108.903 108.800 0.057 0.000 2.446 160 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.217 160 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.217 160 G C 1.516 176.474 174.900 0.097 0.000 1.168 160 G CA 1.304 46.447 45.100 0.071 0.000 0.771 160 G HN 0.555 nan 8.290 nan 0.000 0.551 161 L N 1.560 122.828 121.223 0.076 0.000 2.042 161 L HA 0.123 4.462 4.340 -0.002 0.000 0.210 161 L C 2.762 179.722 176.870 0.149 0.000 1.076 161 L CA 2.504 57.405 54.840 0.103 0.000 0.749 161 L CB -0.965 41.132 42.059 0.063 0.000 0.893 161 L HN 0.161 nan 8.230 nan 0.000 0.432 162 G N -1.263 107.600 108.800 0.105 0.000 2.418 162 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 162 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 162 G C 1.504 176.478 174.900 0.124 0.000 1.158 162 G CA 0.749 45.907 45.100 0.097 0.000 0.771 162 G HN 0.551 nan 8.290 nan 0.000 0.545 163 E N -0.802 119.475 120.200 0.128 0.000 2.077 163 E HA -0.186 4.162 4.350 -0.002 0.000 0.193 163 E C 2.041 178.749 176.600 0.180 0.000 0.989 163 E CA 0.778 57.266 56.400 0.147 0.000 0.800 163 E CB -0.306 29.481 29.700 0.145 0.000 0.746 163 E HN 0.493 nan 8.360 nan 0.000 0.452 164 Y N 1.143 121.482 120.300 0.065 0.000 2.097 164 Y HA -0.245 4.304 4.550 -0.002 0.000 0.282 164 Y C 1.950 177.867 175.900 0.028 0.000 1.152 164 Y CA 1.904 60.029 58.100 0.041 0.000 1.136 164 Y CB -0.335 38.141 38.460 0.028 0.000 0.975 164 Y HN 0.041 nan 8.280 nan 0.000 0.498 165 L N -1.321 119.941 121.223 0.065 0.000 2.083 165 L HA -0.218 4.121 4.340 -0.002 0.000 0.209 165 L C 2.355 179.176 176.870 -0.081 0.000 1.083 165 L CA 1.528 56.342 54.840 -0.042 0.000 0.752 165 L CB -0.713 41.390 42.059 0.073 0.000 0.899 165 L HN 0.301 nan 8.230 nan 0.000 0.433 166 F N 0.855 120.724 119.950 -0.136 0.000 2.146 166 F HA -0.224 4.302 4.527 -0.001 0.000 0.298 166 F C 2.655 178.307 175.800 -0.248 0.000 1.096 166 F CA 1.713 59.606 58.000 -0.178 0.000 1.275 166 F CB -0.166 38.736 39.000 -0.164 0.000 1.008 166 F HN 0.062 nan 8.300 nan 0.000 0.480 167 E N 0.403 120.484 120.200 -0.198 0.000 2.110 167 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 167 E C 2.241 178.601 176.600 -0.400 0.000 0.988 167 E CA 0.935 57.142 56.400 -0.323 0.000 0.804 167 E CB -0.066 29.529 29.700 -0.175 0.000 0.745 167 E HN 0.331 nan 8.360 nan 0.000 0.458 168 R N -0.126 120.113 120.500 -0.437 0.000 2.093 168 R HA 0.039 4.378 4.340 -0.002 0.000 0.224 168 R C 2.426 178.536 176.300 -0.316 0.000 1.101 168 R CA 0.687 56.544 56.100 -0.406 0.000 0.979 168 R CB -0.246 29.740 30.300 -0.523 0.000 0.877 168 R HN 0.289 nan 8.270 nan 0.000 0.441 169 L N -0.930 120.098 121.223 -0.325 0.000 2.609 169 L HA 0.137 4.476 4.340 -0.002 0.000 0.230 169 L C 1.585 178.266 176.870 -0.315 0.000 1.087 169 L CA 0.425 55.113 54.840 -0.254 0.000 0.874 169 L CB 0.240 42.197 42.059 -0.170 0.000 1.114 169 L HN 0.038 nan 8.230 nan 0.000 0.488 170 T N -0.269 113.964 114.554 -0.535 0.000 3.045 170 T HA 0.261 4.609 4.350 -0.002 0.000 0.239 170 T C 0.950 175.281 174.700 -0.615 0.000 1.008 170 T CA 0.196 61.910 62.100 -0.643 0.000 1.143 170 T CB 0.362 68.563 68.868 -1.112 0.000 0.894 170 T HN -0.085 nan 8.240 nan 0.000 0.451 171 L N 0.000 120.788 121.223 -0.725 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 171 L CA 0.000 54.529 54.840 -0.519 0.000 0.813 171 L CB 0.000 41.715 42.059 -0.574 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502