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 1wc8_1_A DATA FIRST_RESID 9 DATA SEQUENCE TESKKMSSEL FTLTYGALVT QLCKDYENDE DVNKQLDRMG YNIGVRLIED DATA SEQUENCE FLARSNVGXC HDFRETADVI AKVAFKMYLG ITPSITNWSP AGDEFSLILE DATA SEQUENCE NNPLVDFVEL PDNHSALIYS NLLCGVLRGA LEMVQMAVEA KFVQDTLKGD DATA SEQUENCE GVTEIRMRFI RRIED 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.696 174.700 -0.006 0.000 1.109 9 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 9 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 10 E N 1.645 121.841 120.200 -0.007 0.000 2.392 10 E HA 0.445 4.800 4.350 0.008 0.000 0.264 10 E C 0.100 176.698 176.600 -0.003 0.000 1.024 10 E CA -0.382 56.013 56.400 -0.008 0.000 0.903 10 E CB 0.740 30.435 29.700 -0.009 0.000 0.963 10 E HN 0.500 nan 8.360 nan 0.000 0.432 11 S N 2.409 118.107 115.700 -0.004 0.000 2.565 11 S HA 0.104 4.579 4.470 0.008 0.000 0.274 11 S C 0.031 174.633 174.600 0.003 0.000 1.309 11 S CA -0.767 57.436 58.200 0.005 0.000 1.043 11 S CB 0.588 63.795 63.200 0.012 0.000 0.939 11 S HN 0.250 nan 8.310 nan 0.000 0.504 12 K N 2.338 122.743 120.400 0.008 0.000 2.382 12 K HA 0.242 4.567 4.320 0.008 0.000 0.275 12 K C -0.261 176.343 176.600 0.006 0.000 1.009 12 K CA -0.186 56.105 56.287 0.008 0.000 0.970 12 K CB 0.414 32.921 32.500 0.011 0.000 0.934 12 K HN 0.262 nan 8.250 nan 0.000 0.479 13 K N 2.948 123.352 120.400 0.006 0.000 2.244 13 K HA 0.400 4.725 4.320 0.008 0.000 0.260 13 K C -0.277 176.332 176.600 0.016 0.000 0.951 13 K CA -0.352 55.939 56.287 0.006 0.000 0.826 13 K CB 0.922 33.423 32.500 0.003 0.000 1.108 13 K HN 0.672 nan 8.250 nan 0.000 0.433 14 M N -0.232 119.381 119.600 0.021 0.000 2.631 14 M HA 0.570 5.055 4.480 0.008 0.000 0.288 14 M C -0.620 175.710 176.300 0.050 0.000 1.260 14 M CA -0.836 54.486 55.300 0.036 0.000 0.842 14 M CB 1.888 34.513 32.600 0.041 0.000 1.743 14 M HN 0.214 nan 8.290 nan 0.000 0.461 15 S N 1.027 116.766 115.700 0.065 0.000 2.593 15 S HA 0.176 4.651 4.470 0.008 0.000 0.269 15 S C 1.092 175.761 174.600 0.114 0.000 1.334 15 S CA -0.016 58.232 58.200 0.080 0.000 1.015 15 S CB 1.210 64.460 63.200 0.083 0.000 0.912 15 S HN 0.839 nan 8.310 nan 0.000 0.541 16 S N 0.961 116.738 115.700 0.129 0.000 2.527 16 S HA -0.010 4.465 4.470 0.008 0.000 0.222 16 S C 1.173 175.900 174.600 0.211 0.000 0.985 16 S CA 0.423 58.743 58.200 0.200 0.000 0.921 16 S CB -0.306 62.999 63.200 0.176 0.000 0.772 16 S HN 0.612 nan 8.310 nan 0.000 0.529 17 E N 1.577 121.882 120.200 0.175 0.000 2.097 17 E HA -0.090 4.265 4.350 0.008 0.000 0.196 17 E C 1.831 178.563 176.600 0.220 0.000 1.000 17 E CA 1.188 57.722 56.400 0.223 0.000 0.804 17 E CB -0.514 29.346 29.700 0.268 0.000 0.740 17 E HN 0.470 nan 8.360 nan 0.000 0.454 18 L N -0.153 121.188 121.223 0.196 0.000 2.093 18 L HA -0.056 4.289 4.340 0.008 0.000 0.208 18 L C 1.971 178.977 176.870 0.226 0.000 1.085 18 L CA 1.378 56.326 54.840 0.180 0.000 0.755 18 L CB -0.528 41.620 42.059 0.147 0.000 0.904 18 L HN 0.145 nan 8.230 nan 0.000 0.435 19 F N 0.218 120.226 119.950 0.096 0.000 2.069 19 F HA -0.227 4.305 4.527 0.009 0.000 0.298 19 F C 2.301 178.182 175.800 0.136 0.000 1.113 19 F CA 2.240 60.298 58.000 0.095 0.000 1.214 19 F CB -1.153 37.885 39.000 0.064 0.000 0.978 19 F HN 0.079 nan 8.300 nan 0.000 0.474 20 T N 1.917 116.399 114.554 -0.120 0.000 2.665 20 T HA -0.229 4.126 4.350 0.008 0.000 0.268 20 T C 2.187 176.898 174.700 0.018 0.000 1.035 20 T CA 2.138 64.135 62.100 -0.171 0.000 1.151 20 T CB -0.649 68.203 68.868 -0.027 0.000 0.862 20 T HN 0.286 nan 8.240 nan 0.000 0.438 21 L N 0.410 121.700 121.223 0.111 0.000 2.156 21 L HA -0.068 4.277 4.340 0.008 0.000 0.208 21 L C 2.899 179.818 176.870 0.082 0.000 1.095 21 L CA 1.025 55.939 54.840 0.124 0.000 0.770 21 L CB -0.873 41.264 42.059 0.132 0.000 0.914 21 L HN 0.272 nan 8.230 nan 0.000 0.439 22 T N -1.311 113.295 114.554 0.086 0.000 2.777 22 T HA -0.232 4.123 4.350 0.008 0.000 0.266 22 T C 1.723 176.458 174.700 0.059 0.000 1.040 22 T CA 1.265 63.417 62.100 0.088 0.000 1.141 22 T CB -0.327 68.632 68.868 0.152 0.000 0.868 22 T HN 0.288 nan 8.240 nan 0.000 0.444 23 Y N 2.022 122.247 120.300 -0.126 0.000 2.224 23 Y HA -0.040 4.514 4.550 0.007 0.000 0.289 23 Y C 2.435 178.265 175.900 -0.117 0.000 1.146 23 Y CA 1.115 59.107 58.100 -0.180 0.000 1.182 23 Y CB -0.834 37.383 38.460 -0.405 0.000 0.983 23 Y HN 0.179 nan 8.280 nan 0.000 0.524 24 G N -0.201 108.594 108.800 -0.009 0.000 2.440 24 G HA2 -0.291 3.674 3.960 0.008 0.000 0.218 24 G HA3 -0.291 3.674 3.960 0.008 0.000 0.218 24 G C 1.849 176.706 174.900 -0.073 0.000 1.154 24 G CA 1.045 46.157 45.100 0.020 0.000 0.767 24 G HN 0.599 nan 8.290 nan 0.000 0.552 25 A N 0.422 123.213 122.820 -0.048 0.000 1.902 25 A HA 0.046 4.371 4.320 0.008 0.000 0.217 25 A C 2.358 179.882 177.584 -0.100 0.000 1.181 25 A CA 1.726 53.734 52.037 -0.048 0.000 0.623 25 A CB -0.446 18.547 19.000 -0.012 0.000 0.818 25 A HN 0.478 nan 8.150 nan 0.000 0.443 26 L N 0.014 121.142 121.223 -0.158 0.000 2.017 26 L HA -0.119 4.226 4.340 0.008 0.000 0.208 26 L C 2.362 179.069 176.870 -0.271 0.000 1.073 26 L CA 2.043 56.766 54.840 -0.195 0.000 0.745 26 L CB -0.589 41.338 42.059 -0.220 0.000 0.894 26 L HN 0.147 nan 8.230 nan 0.000 0.432 27 V N -0.646 118.994 119.914 -0.456 0.000 2.343 27 V HA -0.300 3.825 4.120 0.008 0.000 0.247 27 V C 2.487 178.462 176.094 -0.198 0.000 1.051 27 V CA 2.205 64.247 62.300 -0.429 0.000 1.036 27 V CB -1.110 30.325 31.823 -0.646 0.000 0.654 27 V HN 0.560 nan 8.190 nan 0.000 0.451 28 T N -0.753 113.722 114.554 -0.131 0.000 2.708 28 T HA -0.288 4.067 4.350 0.008 0.000 0.266 28 T C 1.960 176.630 174.700 -0.049 0.000 1.037 28 T CA 1.954 64.017 62.100 -0.062 0.000 1.146 28 T CB -0.258 68.591 68.868 -0.033 0.000 0.865 28 T HN 0.418 nan 8.240 nan 0.000 0.435 29 Q N 0.806 120.573 119.800 -0.056 0.000 2.096 29 Q HA 0.005 4.349 4.340 0.008 0.000 0.204 29 Q C 2.105 178.100 176.000 -0.008 0.000 0.982 29 Q CA 1.485 57.268 55.803 -0.032 0.000 0.850 29 Q CB -0.678 28.041 28.738 -0.032 0.000 0.901 29 Q HN 0.518 nan 8.270 nan 0.000 0.422 30 L N -0.958 120.263 121.223 -0.004 0.000 2.046 30 L HA -0.223 4.122 4.340 0.008 0.000 0.208 30 L C 2.492 179.444 176.870 0.137 0.000 1.077 30 L CA 0.985 55.887 54.840 0.103 0.000 0.747 30 L CB -0.500 41.574 42.059 0.026 0.000 0.896 30 L HN 0.356 nan 8.230 nan 0.000 0.432 31 C N -0.151 119.164 119.300 0.025 0.000 2.422 31 C HA -0.141 4.324 4.460 0.008 0.000 0.279 31 C C 2.799 177.813 174.990 0.040 0.000 1.305 31 C CA 0.708 59.740 59.018 0.024 0.000 1.757 31 C CB -0.672 27.039 27.740 -0.048 0.000 1.962 31 C HN 0.414 nan 8.230 nan 0.000 0.499 32 K N 0.487 120.894 120.400 0.012 0.000 2.062 32 K HA -0.099 4.226 4.320 0.008 0.000 0.205 32 K C 1.456 178.028 176.600 -0.047 0.000 1.051 32 K CA 1.261 57.542 56.287 -0.010 0.000 0.941 32 K CB -0.211 32.276 32.500 -0.021 0.000 0.719 32 K HN 0.443 nan 8.250 nan 0.000 0.440 33 D N -0.501 119.853 120.400 -0.077 0.000 2.219 33 D HA -0.113 4.532 4.640 0.008 0.000 0.205 33 D C 1.343 177.358 176.300 -0.475 0.000 0.970 33 D CA 1.315 55.157 54.000 -0.264 0.000 0.851 33 D CB 0.094 40.698 40.800 -0.327 0.000 0.943 33 D HN 0.275 nan 8.370 nan 0.000 0.488 34 Y N -0.732 119.557 120.300 -0.019 0.000 2.607 34 Y HA 0.196 4.751 4.550 0.008 0.000 0.276 34 Y C 2.174 178.075 175.900 0.001 0.000 1.117 34 Y CA 1.000 59.093 58.100 -0.011 0.000 1.273 34 Y CB 0.222 38.671 38.460 -0.017 0.000 1.282 34 Y HN -0.015 nan 8.280 nan 0.000 0.514 35 E N 0.702 120.982 120.200 0.133 0.000 3.870 35 E HA -0.330 4.025 4.350 0.008 0.000 0.329 35 E C 0.193 176.865 176.600 0.121 0.000 0.702 35 E CA 1.332 57.793 56.400 0.102 0.000 1.174 35 E CB -2.521 27.213 29.700 0.057 0.000 1.619 35 E HN 0.469 nan 8.360 nan 0.000 0.441 36 N N 0.269 119.054 118.700 0.142 0.000 2.479 36 N HA 0.439 5.184 4.740 0.008 0.000 0.261 36 N C 0.213 175.770 175.510 0.078 0.000 0.979 36 N CA 0.095 53.209 53.050 0.108 0.000 0.930 36 N CB 1.695 40.239 38.487 0.095 0.000 1.172 36 N HN 0.101 nan 8.380 nan 0.000 0.499 37 D N 2.216 122.667 120.400 0.084 0.000 2.133 37 D HA -0.196 4.449 4.640 0.008 0.000 0.192 37 D C 0.937 177.232 176.300 -0.008 0.000 1.001 37 D CA 1.533 55.560 54.000 0.044 0.000 0.844 37 D CB 0.201 41.063 40.800 0.103 0.000 0.944 37 D HN 0.691 nan 8.370 nan 0.000 0.447 38 E N 0.435 120.634 120.200 -0.001 0.000 2.085 38 E HA -0.146 4.209 4.350 0.008 0.000 0.194 38 E C 1.643 178.197 176.600 -0.077 0.000 0.994 38 E CA 1.102 57.486 56.400 -0.027 0.000 0.801 38 E CB -0.018 29.675 29.700 -0.012 0.000 0.743 38 E HN 0.283 nan 8.360 nan 0.000 0.453 39 D N -0.608 119.733 120.400 -0.098 0.000 2.117 39 D HA -0.109 4.536 4.640 0.008 0.000 0.198 39 D C 2.003 178.062 176.300 -0.402 0.000 0.982 39 D CA 0.789 54.644 54.000 -0.242 0.000 0.828 39 D CB -0.136 40.535 40.800 -0.215 0.000 0.967 39 D HN 0.066 nan 8.370 nan 0.000 0.464 40 V N 2.006 121.752 119.914 -0.281 0.000 2.287 40 V HA -0.260 3.865 4.120 0.008 0.000 0.248 40 V C 2.101 178.074 176.094 -0.201 0.000 1.053 40 V CA 1.488 63.635 62.300 -0.256 0.000 1.027 40 V CB -0.526 31.217 31.823 -0.133 0.000 0.646 40 V HN 0.123 nan 8.190 nan 0.000 0.447 41 N N 0.488 119.106 118.700 -0.138 0.000 2.060 41 N HA -0.207 4.538 4.740 0.008 0.000 0.195 41 N C 1.785 177.242 175.510 -0.088 0.000 1.028 41 N CA 1.677 54.673 53.050 -0.089 0.000 0.861 41 N CB -0.349 38.107 38.487 -0.052 0.000 1.029 41 N HN 0.555 nan 8.380 nan 0.000 0.428 42 K N 0.148 120.474 120.400 -0.124 0.000 2.057 42 K HA -0.085 4.240 4.320 0.008 0.000 0.206 42 K C 2.076 178.600 176.600 -0.126 0.000 1.050 42 K CA 0.849 57.068 56.287 -0.113 0.000 0.935 42 K CB -0.080 32.345 32.500 -0.126 0.000 0.715 42 K HN 0.050 nan 8.250 nan 0.000 0.439 43 Q N 1.161 120.835 119.800 -0.209 0.000 2.119 43 Q HA -0.005 4.340 4.340 0.008 0.000 0.201 43 Q C 1.899 177.851 176.000 -0.081 0.000 0.972 43 Q CA 1.157 56.858 55.803 -0.170 0.000 0.847 43 Q CB -0.084 28.488 28.738 -0.276 0.000 0.903 43 Q HN 0.239 nan 8.270 nan 0.000 0.433 44 L N 0.050 121.222 121.223 -0.086 0.000 2.042 44 L HA -0.231 4.114 4.340 0.008 0.000 0.210 44 L C 2.010 178.898 176.870 0.030 0.000 1.076 44 L CA 1.752 56.580 54.840 -0.021 0.000 0.749 44 L CB -0.462 41.578 42.059 -0.032 0.000 0.893 44 L HN 0.331 nan 8.230 nan 0.000 0.432 45 D N -0.194 120.216 120.400 0.017 0.000 2.097 45 D HA -0.236 4.409 4.640 0.008 0.000 0.195 45 D C 2.353 178.695 176.300 0.069 0.000 0.989 45 D CA 1.176 55.205 54.000 0.048 0.000 0.827 45 D CB 0.065 40.881 40.800 0.026 0.000 0.966 45 D HN 0.034 nan 8.370 nan 0.000 0.456 46 R N -0.416 120.104 120.500 0.033 0.000 2.083 46 R HA -0.158 4.187 4.340 0.008 0.000 0.237 46 R C 2.387 178.754 176.300 0.112 0.000 1.137 46 R CA 1.579 57.715 56.100 0.059 0.000 0.951 46 R CB -0.219 30.084 30.300 0.006 0.000 0.851 46 R HN 0.287 nan 8.270 nan 0.000 0.434 47 M N -0.516 119.125 119.600 0.068 0.000 2.108 47 M HA -0.120 4.364 4.480 0.008 0.000 0.261 47 M C 2.329 178.672 176.300 0.071 0.000 1.066 47 M CA 1.909 57.249 55.300 0.067 0.000 1.107 47 M CB -0.491 32.141 32.600 0.053 0.000 1.356 47 M HN 0.433 nan 8.290 nan 0.000 0.406 48 G N -0.859 107.990 108.800 0.080 0.000 2.418 48 G HA2 -0.281 3.684 3.960 0.008 0.000 0.217 48 G HA3 -0.281 3.684 3.960 0.008 0.000 0.217 48 G C 1.333 176.257 174.900 0.040 0.000 1.158 48 G CA 0.803 45.937 45.100 0.057 0.000 0.771 48 G HN 0.463 nan 8.290 nan 0.000 0.545 49 Y N 2.221 122.514 120.300 -0.011 0.000 2.097 49 Y HA -0.177 4.378 4.550 0.008 0.000 0.282 49 Y C 2.690 178.578 175.900 -0.020 0.000 1.152 49 Y CA 2.127 60.217 58.100 -0.017 0.000 1.136 49 Y CB -0.228 38.224 38.460 -0.012 0.000 0.975 49 Y HN 0.144 nan 8.280 nan 0.000 0.498 50 N N 0.574 119.294 118.700 0.032 0.000 2.166 50 N HA -0.191 4.554 4.740 0.008 0.000 0.186 50 N C 1.965 177.404 175.510 -0.119 0.000 1.019 50 N CA 1.863 54.885 53.050 -0.046 0.000 0.856 50 N CB -0.385 38.136 38.487 0.055 0.000 0.993 50 N HN 0.478 nan 8.380 nan 0.000 0.426 51 I N 0.554 121.067 120.570 -0.094 0.000 2.202 51 I HA -0.139 4.036 4.170 0.008 0.000 0.242 51 I C 2.448 178.457 176.117 -0.181 0.000 1.091 51 I CA 1.178 62.408 61.300 -0.116 0.000 1.368 51 I CB -0.657 37.293 38.000 -0.084 0.000 1.058 51 I HN 0.129 nan 8.210 nan 0.000 0.410 52 G N 0.524 109.197 108.800 -0.212 0.000 2.422 52 G HA2 -0.179 3.786 3.960 0.008 0.000 0.218 52 G HA3 -0.179 3.786 3.960 0.008 0.000 0.218 52 G C 1.705 176.460 174.900 -0.243 0.000 1.146 52 G CA 0.696 45.655 45.100 -0.235 0.000 0.769 52 G HN 0.240 nan 8.290 nan 0.000 0.547 53 V N 0.453 120.175 119.914 -0.322 0.000 2.490 53 V HA -0.157 3.968 4.120 0.008 0.000 0.250 53 V C 2.881 178.885 176.094 -0.149 0.000 1.061 53 V CA 1.982 64.124 62.300 -0.264 0.000 1.064 53 V CB -0.381 31.241 31.823 -0.334 0.000 0.670 53 V HN 0.359 nan 8.190 nan 0.000 0.461 54 R N -1.035 119.381 120.500 -0.141 0.000 2.112 54 R HA 0.075 4.420 4.340 0.008 0.000 0.216 54 R C 2.124 178.367 176.300 -0.096 0.000 1.080 54 R CA 0.517 56.560 56.100 -0.095 0.000 0.996 54 R CB -0.361 29.888 30.300 -0.085 0.000 0.902 54 R HN 0.310 nan 8.270 nan 0.000 0.449 55 L N 1.340 122.473 121.223 -0.151 0.000 2.131 55 L HA -0.109 4.236 4.340 0.008 0.000 0.210 55 L C 2.008 178.830 176.870 -0.080 0.000 1.092 55 L CA 1.286 56.007 54.840 -0.198 0.000 0.759 55 L CB -0.356 41.481 42.059 -0.369 0.000 0.903 55 L HN 0.093 nan 8.230 nan 0.000 0.435 56 I N -0.349 120.192 120.570 -0.048 0.000 2.454 56 I HA -0.263 3.912 4.170 0.008 0.000 0.254 56 I C 2.233 178.419 176.117 0.116 0.000 1.156 56 I CA 1.409 62.747 61.300 0.062 0.000 1.433 56 I CB -0.325 37.689 38.000 0.023 0.000 1.082 56 I HN 0.406 nan 8.210 nan 0.000 0.432 57 E N -0.169 120.061 120.200 0.051 0.000 2.072 57 E HA -0.276 4.079 4.350 0.008 0.000 0.191 57 E C 1.756 178.401 176.600 0.074 0.000 0.985 57 E CA 1.558 57.988 56.400 0.051 0.000 0.801 57 E CB -0.265 29.446 29.700 0.018 0.000 0.750 57 E HN 0.619 nan 8.360 nan 0.000 0.452 58 D N 0.027 120.481 120.400 0.090 0.000 2.117 58 D HA -0.182 4.463 4.640 0.008 0.000 0.198 58 D C 1.680 178.105 176.300 0.208 0.000 0.982 58 D CA 0.711 54.789 54.000 0.129 0.000 0.828 58 D CB -0.075 40.806 40.800 0.136 0.000 0.967 58 D HN 0.042 nan 8.370 nan 0.000 0.464 59 F N 0.909 120.949 119.950 0.151 0.000 2.075 59 F HA -0.040 4.492 4.527 0.008 0.000 0.297 59 F C 1.815 177.658 175.800 0.072 0.000 1.113 59 F CA 1.249 59.349 58.000 0.166 0.000 1.218 59 F CB -0.350 38.770 39.000 0.200 0.000 0.984 59 F HN -0.005 nan 8.300 nan 0.000 0.472 60 L N -0.308 120.950 121.223 0.059 0.000 2.549 60 L HA -0.117 4.228 4.340 0.008 0.000 0.230 60 L C 2.139 178.954 176.870 -0.092 0.000 1.162 60 L CA 0.791 55.602 54.840 -0.047 0.000 0.834 60 L CB -0.919 41.172 42.059 0.054 0.000 0.947 60 L HN 0.262 nan 8.230 nan 0.000 0.452 61 A N -0.426 122.350 122.820 -0.074 0.000 2.348 61 A HA 0.140 4.465 4.320 0.008 0.000 0.224 61 A C 1.898 179.422 177.584 -0.101 0.000 1.227 61 A CA -0.016 51.983 52.037 -0.063 0.000 0.885 61 A CB 0.031 19.018 19.000 -0.021 0.000 0.933 61 A HN 0.336 nan 8.150 nan 0.000 0.506 62 R N -1.125 119.265 120.500 -0.184 0.000 2.531 62 R HA 0.276 4.621 4.340 0.008 0.000 0.316 62 R C -0.116 175.986 176.300 -0.331 0.000 0.955 62 R CA 0.380 56.353 56.100 -0.212 0.000 1.120 62 R CB 0.792 30.988 30.300 -0.172 0.000 1.361 62 R HN 0.230 nan 8.270 nan 0.000 0.534 63 S N -0.143 115.295 115.700 -0.437 0.000 2.547 63 S HA 0.393 4.868 4.470 0.008 0.000 0.281 63 S C -0.889 173.553 174.600 -0.262 0.000 1.118 63 S CA -0.440 57.483 58.200 -0.461 0.000 0.947 63 S CB 1.207 63.815 63.200 -0.986 0.000 1.053 63 S HN 0.366 nan 8.310 nan 0.000 0.482 64 N N 2.409 121.014 118.700 -0.157 0.000 3.124 64 N HA 0.506 5.251 4.740 0.008 0.000 0.284 64 N C -0.073 175.410 175.510 -0.046 0.000 1.209 64 N CA 0.176 53.175 53.050 -0.085 0.000 1.149 64 N CB 0.191 38.642 38.487 -0.061 0.000 1.434 64 N HN 0.957 nan 8.380 nan 0.000 0.529 65 V N -2.516 117.379 119.914 -0.031 0.000 3.074 65 V HA 1.078 5.203 4.120 0.008 0.000 0.314 65 V C 0.610 176.730 176.094 0.043 0.000 1.117 65 V CA -0.052 62.264 62.300 0.028 0.000 1.014 65 V CB 1.571 33.450 31.823 0.093 0.000 1.057 65 V HN 1.313 nan 8.190 nan 0.000 0.438 69 H N 1.444 120.543 119.070 0.049 0.000 1.673 69 H HA 0.014 4.575 4.556 0.008 0.000 0.107 69 H C 0.256 175.599 175.328 0.025 0.000 0.976 69 H CA 3.374 59.438 56.048 0.027 0.000 1.866 69 H CB -1.524 28.246 29.762 0.014 0.000 2.242 69 H HN 1.265 nan 8.280 nan 0.000 0.975 70 D N -4.205 116.208 120.400 0.022 0.000 2.636 70 D HA 0.418 5.063 4.640 0.008 0.000 0.275 70 D C 0.595 176.952 176.300 0.094 0.000 1.130 70 D CA -0.203 53.807 54.000 0.016 0.000 1.031 70 D CB 0.297 41.075 40.800 -0.036 0.000 1.451 70 D HN 0.275 nan 8.370 nan 0.000 0.505 71 F N 0.392 120.281 119.950 -0.101 0.000 2.171 71 F HA 0.012 4.545 4.527 0.008 0.000 0.300 71 F C 2.117 178.010 175.800 0.154 0.000 1.090 71 F CA 1.300 59.328 58.000 0.045 0.000 1.293 71 F CB -0.090 38.930 39.000 0.032 0.000 1.013 71 F HN 0.275 nan 8.300 nan 0.000 0.486 72 R N -0.043 120.439 120.500 -0.030 0.000 2.073 72 R HA -0.150 4.195 4.340 0.008 0.000 0.234 72 R C 2.438 178.649 176.300 -0.148 0.000 1.134 72 R CA 1.712 57.676 56.100 -0.227 0.000 0.952 72 R CB -0.958 29.043 30.300 -0.498 0.000 0.850 72 R HN 0.410 nan 8.270 nan 0.000 0.433 73 E N 0.583 120.722 120.200 -0.102 0.000 2.085 73 E HA -0.189 4.166 4.350 0.008 0.000 0.194 73 E C 1.928 178.498 176.600 -0.050 0.000 0.994 73 E CA 1.955 58.317 56.400 -0.063 0.000 0.801 73 E CB -1.270 28.414 29.700 -0.027 0.000 0.743 73 E HN 0.407 nan 8.360 nan 0.000 0.453 74 T N 0.176 114.706 114.554 -0.040 0.000 2.684 74 T HA 0.005 4.360 4.350 0.008 0.000 0.267 74 T C 2.379 177.001 174.700 -0.129 0.000 1.036 74 T CA 1.972 64.058 62.100 -0.022 0.000 1.148 74 T CB -0.576 68.326 68.868 0.057 0.000 0.863 74 T HN 0.659 nan 8.240 nan 0.000 0.436 75 A N 1.503 124.102 122.820 -0.368 0.000 1.892 75 A HA -0.227 4.098 4.320 0.008 0.000 0.218 75 A C 2.093 179.481 177.584 -0.326 0.000 1.188 75 A CA 2.380 53.998 52.037 -0.698 0.000 0.631 75 A CB -1.068 17.062 19.000 -1.450 0.000 0.822 75 A HN 0.548 nan 8.150 nan 0.000 0.447 76 D N -0.835 119.447 120.400 -0.196 0.000 2.104 76 D HA -0.131 4.514 4.640 0.008 0.000 0.194 76 D C 1.800 178.086 176.300 -0.023 0.000 0.994 76 D CA 1.648 55.593 54.000 -0.092 0.000 0.830 76 D CB -0.058 40.704 40.800 -0.063 0.000 0.959 76 D HN 0.159 nan 8.370 nan 0.000 0.452 77 V N 0.424 120.343 119.914 0.009 0.000 2.358 77 V HA -0.200 3.925 4.120 0.008 0.000 0.246 77 V C 2.456 178.603 176.094 0.089 0.000 1.047 77 V CA 1.255 63.611 62.300 0.094 0.000 1.035 77 V CB -0.422 31.493 31.823 0.153 0.000 0.658 77 V HN 0.311 nan 8.190 nan 0.000 0.452 78 I N 0.534 121.134 120.570 0.049 0.000 2.127 78 I HA -0.260 3.915 4.170 0.008 0.000 0.241 78 I C 2.670 178.923 176.117 0.227 0.000 1.075 78 I CA 1.739 63.103 61.300 0.107 0.000 1.334 78 I CB -0.592 37.508 38.000 0.166 0.000 1.040 78 I HN 0.293 nan 8.210 nan 0.000 0.405 79 A N 0.723 123.598 122.820 0.092 0.000 1.872 79 A HA -0.166 4.159 4.320 0.008 0.000 0.214 79 A C 2.283 179.897 177.584 0.050 0.000 1.187 79 A CA 1.505 53.546 52.037 0.008 0.000 0.614 79 A CB -0.348 18.587 19.000 -0.107 0.000 0.826 79 A HN 0.331 nan 8.150 nan 0.000 0.442 80 K N -0.909 119.516 120.400 0.042 0.000 2.243 80 K HA 0.132 4.457 4.320 0.008 0.000 0.201 80 K C 1.460 178.106 176.600 0.077 0.000 1.051 80 K CA 1.057 57.371 56.287 0.044 0.000 0.970 80 K CB 0.198 32.710 32.500 0.020 0.000 0.755 80 K HN 0.344 nan 8.250 nan 0.000 0.465 81 V N -0.045 119.943 119.914 0.123 0.000 2.840 81 V HA 0.098 4.223 4.120 0.008 0.000 0.234 81 V C 2.008 178.213 176.094 0.186 0.000 1.159 81 V CA 1.110 63.513 62.300 0.171 0.000 1.194 81 V CB -0.048 31.942 31.823 0.277 0.000 0.971 81 V HN 0.174 nan 8.190 nan 0.000 0.494 82 A N -0.073 122.813 122.820 0.111 0.000 1.873 82 A HA -0.136 4.189 4.320 0.008 0.000 0.215 82 A C 2.026 179.603 177.584 -0.012 0.000 1.186 82 A CA 1.792 53.748 52.037 -0.134 0.000 0.616 82 A CB -0.748 17.919 19.000 -0.555 0.000 0.823 82 A HN 0.417 nan 8.150 nan 0.000 0.442 83 F N 0.216 120.151 119.950 -0.026 0.000 2.171 83 F HA -0.136 4.396 4.527 0.007 0.000 0.300 83 F C 2.310 178.111 175.800 0.001 0.000 1.090 83 F CA 1.960 59.967 58.000 0.012 0.000 1.293 83 F CB -0.095 38.909 39.000 0.007 0.000 1.013 83 F HN 0.187 nan 8.300 nan 0.000 0.486 84 K N 0.709 121.211 120.400 0.170 0.000 2.026 84 K HA -0.215 4.110 4.320 0.008 0.000 0.208 84 K C 2.134 178.728 176.600 -0.010 0.000 1.048 84 K CA 1.753 58.086 56.287 0.077 0.000 0.929 84 K CB -0.652 31.879 32.500 0.052 0.000 0.713 84 K HN 0.286 nan 8.250 nan 0.000 0.439 85 M N -0.861 118.676 119.600 -0.105 0.000 2.086 85 M HA -0.183 4.302 4.480 0.008 0.000 0.261 85 M C 1.312 177.405 176.300 -0.344 0.000 1.067 85 M CA 1.844 56.968 55.300 -0.293 0.000 1.116 85 M CB -0.120 32.175 32.600 -0.509 0.000 1.348 85 M HN 0.279 nan 8.290 nan 0.000 0.407 86 Y N -1.414 118.861 120.300 -0.042 0.000 2.500 86 Y HA 0.071 4.625 4.550 0.008 0.000 0.270 86 Y C 1.086 176.898 175.900 -0.147 0.000 1.134 86 Y CA -0.332 57.691 58.100 -0.128 0.000 1.293 86 Y CB 0.608 38.949 38.460 -0.199 0.000 1.063 86 Y HN 0.211 nan 8.280 nan 0.000 0.534 87 L N -1.413 119.848 121.223 0.064 0.000 3.217 87 L HA 0.396 4.741 4.340 0.008 0.000 0.288 87 L C 1.435 178.372 176.870 0.112 0.000 1.202 87 L CA 0.659 55.559 54.840 0.100 0.000 1.027 87 L CB 0.361 42.520 42.059 0.166 0.000 1.427 87 L HN 0.211 nan 8.230 nan 0.000 0.600 88 G N 1.154 110.000 108.800 0.076 0.000 2.155 88 G HA2 -0.285 3.679 3.960 0.008 0.000 0.257 88 G HA3 -0.285 3.679 3.960 0.008 0.000 0.257 88 G C 0.469 175.415 174.900 0.077 0.000 0.983 88 G CA 0.868 46.006 45.100 0.063 0.000 0.676 88 G HN 0.487 nan 8.290 nan 0.000 0.528 89 I N -3.599 117.043 120.570 0.119 0.000 2.892 89 I HA 0.843 5.018 4.170 0.008 0.000 0.306 89 I C -0.394 175.781 176.117 0.096 0.000 1.078 89 I CA -1.173 60.186 61.300 0.099 0.000 1.032 89 I CB 2.413 40.478 38.000 0.108 0.000 1.229 89 I HN -0.109 nan 8.210 nan 0.000 0.435 90 T N 3.831 118.402 114.554 0.029 0.000 3.060 90 T HA 0.443 4.797 4.350 0.008 0.000 0.367 90 T C -2.424 172.227 174.700 -0.080 0.000 1.229 90 T CA -0.899 61.197 62.100 -0.007 0.000 1.104 90 T CB 0.675 69.543 68.868 -0.000 0.000 1.083 90 T HN 0.476 nan 8.240 nan 0.000 0.524 91 P HA 0.277 nan 4.420 nan 0.000 0.270 91 P C -0.273 176.927 177.300 -0.168 0.000 1.223 91 P CA -0.291 62.655 63.100 -0.257 0.000 0.785 91 P CB 0.548 31.916 31.700 -0.552 0.000 0.923 92 S N 0.624 116.245 115.700 -0.131 0.000 2.585 92 S HA 0.467 4.942 4.470 0.008 0.000 0.277 92 S C 0.208 174.752 174.600 -0.092 0.000 1.241 92 S CA -0.460 57.688 58.200 -0.088 0.000 1.041 92 S CB 0.225 63.391 63.200 -0.058 0.000 0.987 92 S HN 0.233 nan 8.310 nan 0.000 0.512 93 I N 2.857 123.384 120.570 -0.073 0.000 2.339 93 I HA 0.398 4.573 4.170 0.008 0.000 0.290 93 I C 0.516 176.600 176.117 -0.056 0.000 0.994 93 I CA -0.102 61.145 61.300 -0.089 0.000 1.191 93 I CB 1.402 39.315 38.000 -0.145 0.000 1.343 93 I HN 0.706 nan 8.210 nan 0.000 0.458 94 T N 0.943 115.442 114.554 -0.092 0.000 2.778 94 T HA 0.369 4.724 4.350 0.008 0.000 0.293 94 T C 0.142 174.774 174.700 -0.114 0.000 1.144 94 T CA -0.947 61.123 62.100 -0.051 0.000 1.010 94 T CB 1.450 70.303 68.868 -0.024 0.000 1.325 94 T HN 0.717 nan 8.240 nan 0.000 0.515 95 N N -0.132 118.562 118.700 -0.009 0.000 2.725 95 N HA -0.149 4.596 4.740 0.008 0.000 0.251 95 N C -1.201 174.325 175.510 0.026 0.000 1.031 95 N CA -0.114 52.944 53.050 0.013 0.000 0.720 95 N CB -0.823 37.651 38.487 -0.022 0.000 0.930 95 N HN 0.607 nan 8.380 nan 0.000 0.543 96 W N 1.422 122.779 121.300 0.095 0.000 2.264 96 W HA 0.072 4.738 4.660 0.009 0.000 0.331 96 W C 1.250 177.830 176.519 0.100 0.000 1.364 96 W CA -0.020 57.400 57.345 0.124 0.000 1.253 96 W CB 0.454 29.964 29.460 0.083 0.000 1.215 96 W HN 0.165 nan 8.180 nan 0.000 0.561 97 S N 4.476 120.414 115.700 0.397 0.000 2.579 97 S HA 0.123 4.598 4.470 0.008 0.000 0.275 97 S C -1.159 173.590 174.600 0.248 0.000 1.345 97 S CA -1.066 57.288 58.200 0.258 0.000 1.031 97 S CB 1.061 64.391 63.200 0.217 0.000 0.892 97 S HN 0.438 nan 8.310 nan 0.000 0.529 98 P HA -0.121 nan 4.420 nan 0.000 0.216 98 P C 1.272 178.632 177.300 0.099 0.000 1.150 98 P CA 1.723 64.889 63.100 0.110 0.000 0.837 98 P CB -0.319 31.426 31.700 0.075 0.000 0.786 99 A N -0.377 122.512 122.820 0.114 0.000 2.209 99 A HA 0.277 4.602 4.320 0.008 0.000 0.212 99 A C 1.759 179.417 177.584 0.123 0.000 1.158 99 A CA 1.046 53.141 52.037 0.096 0.000 0.742 99 A CB -1.518 17.538 19.000 0.093 0.000 0.790 99 A HN 0.299 nan 8.150 nan 0.000 0.472 100 G N 0.348 109.281 108.800 0.221 0.000 2.198 100 G HA2 -0.287 3.678 3.960 0.008 0.000 0.260 100 G HA3 -0.287 3.678 3.960 0.008 0.000 0.260 100 G C 0.180 175.388 174.900 0.513 0.000 1.025 100 G CA 0.774 46.061 45.100 0.311 0.000 0.769 100 G HN 0.858 nan 8.290 nan 0.000 0.507 101 D N -0.606 120.054 120.400 0.433 0.000 2.431 101 D HA 0.221 4.866 4.640 0.008 0.000 0.213 101 D C 0.459 177.007 176.300 0.412 0.000 1.130 101 D CA 0.202 54.394 54.000 0.319 0.000 0.834 101 D CB 0.485 41.381 40.800 0.161 0.000 0.985 101 D HN 0.565 nan 8.370 nan 0.000 0.504 102 E N -0.260 120.270 120.200 0.550 0.000 2.352 102 E HA 0.508 4.863 4.350 0.008 0.000 0.280 102 E C -1.295 175.364 176.600 0.098 0.000 0.930 102 E CA -0.941 55.640 56.400 0.302 0.000 0.765 102 E CB 2.284 32.058 29.700 0.123 0.000 1.219 102 E HN 0.127 nan 8.360 nan 0.000 0.434 103 F N -1.458 118.291 119.950 -0.335 0.000 2.741 103 F HA 0.726 5.258 4.527 0.008 0.000 0.313 103 F C -1.333 174.193 175.800 -0.456 0.000 1.153 103 F CA -0.758 56.775 58.000 -0.778 0.000 0.931 103 F CB 1.394 39.297 39.000 -1.827 0.000 1.335 103 F HN 0.193 nan 8.300 nan 0.000 0.460 104 S N 1.373 116.933 115.700 -0.233 0.000 2.503 104 S HA 0.746 5.221 4.470 0.008 0.000 0.301 104 S C -1.039 173.520 174.600 -0.069 0.000 1.087 104 S CA -0.726 57.341 58.200 -0.221 0.000 1.042 104 S CB 1.624 64.728 63.200 -0.159 0.000 1.043 104 S HN 0.627 nan 8.310 nan 0.000 0.489 105 L N 3.451 124.585 121.223 -0.148 0.000 2.272 105 L HA 0.488 4.833 4.340 0.008 0.000 0.289 105 L C -0.790 175.971 176.870 -0.181 0.000 1.032 105 L CA -0.583 54.168 54.840 -0.148 0.000 0.810 105 L CB 0.734 42.647 42.059 -0.244 0.000 1.205 105 L HN 0.430 nan 8.230 nan 0.000 0.422 106 I N 5.299 125.778 120.570 -0.152 0.000 2.307 106 I HA 0.222 4.397 4.170 0.008 0.000 0.289 106 I C -0.252 175.789 176.117 -0.126 0.000 1.021 106 I CA -0.504 60.728 61.300 -0.114 0.000 1.224 106 I CB 1.273 39.227 38.000 -0.077 0.000 1.376 106 I HN 0.388 nan 8.210 nan 0.000 0.470 107 L N 7.231 128.395 121.223 -0.099 0.000 2.272 107 L HA 0.301 4.646 4.340 0.008 0.000 0.284 107 L C 1.504 178.361 176.870 -0.022 0.000 1.045 107 L CA 0.178 54.975 54.840 -0.072 0.000 0.842 107 L CB 0.511 42.555 42.059 -0.026 0.000 1.224 107 L HN 0.500 nan 8.230 nan 0.000 0.430 108 E N 1.290 121.474 120.200 -0.027 0.000 2.106 108 E HA -0.068 4.287 4.350 0.008 0.000 0.192 108 E C -0.070 176.529 176.600 -0.002 0.000 0.984 108 E CA 0.944 57.337 56.400 -0.012 0.000 0.806 108 E CB 0.174 29.865 29.700 -0.015 0.000 0.750 108 E HN 0.512 nan 8.360 nan 0.000 0.458 109 N N 1.049 119.750 118.700 0.002 0.000 2.448 109 N HA 0.144 4.889 4.740 0.008 0.000 0.279 109 N C -1.422 174.108 175.510 0.032 0.000 1.025 109 N CA -0.510 52.544 53.050 0.007 0.000 0.898 109 N CB 1.288 39.776 38.487 0.002 0.000 1.303 109 N HN -0.070 nan 8.380 nan 0.000 0.495 110 N N 2.900 121.622 118.700 0.038 0.000 2.511 110 N HA 0.427 5.172 4.740 0.008 0.000 0.249 110 N C -2.071 173.462 175.510 0.039 0.000 0.971 110 N CA -2.130 50.968 53.050 0.079 0.000 0.938 110 N CB 1.711 40.267 38.487 0.115 0.000 1.131 110 N HN 0.203 nan 8.380 nan 0.000 0.505 111 P HA -0.124 nan 4.420 nan 0.000 0.217 111 P C 1.379 178.650 177.300 -0.047 0.000 1.148 111 P CA 1.005 64.112 63.100 0.011 0.000 0.828 111 P CB 0.332 32.099 31.700 0.111 0.000 0.783 112 L N -1.085 120.113 121.223 -0.040 0.000 2.187 112 L HA -0.105 4.240 4.340 0.008 0.000 0.213 112 L C 1.885 178.814 176.870 0.100 0.000 1.100 112 L CA 1.388 56.174 54.840 -0.090 0.000 0.765 112 L CB -0.796 41.149 42.059 -0.190 0.000 0.904 112 L HN 0.040 nan 8.230 nan 0.000 0.437 113 V N -5.510 114.418 119.914 0.023 0.000 3.483 113 V HA 0.208 4.333 4.120 0.008 0.000 0.301 113 V C 0.381 176.393 176.094 -0.137 0.000 1.389 113 V CA -0.531 61.733 62.300 -0.060 0.000 1.101 113 V CB -0.286 31.490 31.823 -0.078 0.000 0.971 113 V HN 0.045 nan 8.190 nan 0.000 0.434 114 D N 1.428 121.704 120.400 -0.206 0.000 2.525 114 D HA 0.193 4.838 4.640 0.008 0.000 0.235 114 D C 0.791 176.879 176.300 -0.353 0.000 1.137 114 D CA 0.716 54.442 54.000 -0.457 0.000 0.868 114 D CB -0.050 40.262 40.800 -0.813 0.000 1.180 114 D HN 0.454 nan 8.370 nan 0.000 0.465 115 F N -1.581 118.352 119.950 -0.028 0.000 2.914 115 F HA -0.291 4.236 4.527 -0.000 0.000 0.304 115 F C 0.110 175.867 175.800 -0.071 0.000 0.712 115 F CA -0.302 57.677 58.000 -0.035 0.000 1.211 115 F CB -1.520 37.471 39.000 -0.015 0.000 1.515 115 F HN 0.091 nan 8.300 nan 0.000 0.350 116 V N 0.522 120.441 119.914 0.008 0.000 2.555 116 V HA 0.529 4.654 4.120 0.008 0.000 0.302 116 V C -0.102 175.903 176.094 -0.148 0.000 1.038 116 V CA -0.667 61.549 62.300 -0.139 0.000 0.887 116 V CB 2.083 33.656 31.823 -0.417 0.000 0.991 116 V HN 0.207 nan 8.190 nan 0.000 0.434 117 E N 3.094 123.214 120.200 -0.133 0.000 2.260 117 E HA 0.442 4.797 4.350 0.008 0.000 0.266 117 E C -1.629 174.916 176.600 -0.091 0.000 0.887 117 E CA -0.866 55.477 56.400 -0.094 0.000 0.777 117 E CB 1.905 31.582 29.700 -0.040 0.000 1.205 117 E HN 0.517 nan 8.360 nan 0.000 0.414 118 L N 5.845 127.017 121.223 -0.085 0.000 2.410 118 L HA 0.295 4.640 4.340 0.008 0.000 0.273 118 L C -2.111 174.777 176.870 0.030 0.000 1.144 118 L CA -1.066 53.754 54.840 -0.034 0.000 0.863 118 L CB 0.153 42.198 42.059 -0.024 0.000 1.140 118 L HN 0.534 nan 8.230 nan 0.000 0.463 119 P HA 0.190 nan 4.420 nan 0.000 0.274 119 P C -1.030 176.324 177.300 0.090 0.000 1.246 119 P CA -0.555 62.611 63.100 0.108 0.000 0.795 119 P CB 0.451 32.271 31.700 0.200 0.000 1.006 120 D N 0.548 120.960 120.400 0.020 0.000 2.368 120 D HA 0.070 4.715 4.640 0.008 0.000 0.240 120 D C 0.615 176.861 176.300 -0.090 0.000 1.169 120 D CA 0.443 54.432 54.000 -0.018 0.000 0.906 120 D CB -0.087 40.696 40.800 -0.028 0.000 1.187 120 D HN 0.304 nan 8.370 nan 0.000 0.435 121 N N 0.044 118.700 118.700 -0.073 0.000 2.900 121 N HA -0.206 4.539 4.740 0.008 0.000 0.240 121 N C -0.318 175.113 175.510 -0.131 0.000 0.953 121 N CA 0.719 53.700 53.050 -0.114 0.000 0.950 121 N CB -1.116 37.275 38.487 -0.161 0.000 1.102 121 N HN 0.543 nan 8.380 nan 0.000 0.593 122 H N -0.093 118.978 119.070 0.003 0.000 2.640 122 H HA 0.356 4.916 4.556 0.007 0.000 0.312 122 H C 0.869 176.199 175.328 0.004 0.000 1.110 122 H CA 0.209 56.261 56.048 0.006 0.000 1.098 122 H CB 0.071 29.840 29.762 0.011 0.000 1.485 122 H HN 0.216 nan 8.280 nan 0.000 0.526 123 S N -0.177 115.581 115.700 0.096 0.000 2.474 123 S HA -0.068 4.407 4.470 0.008 0.000 0.235 123 S C 2.195 176.826 174.600 0.051 0.000 0.997 123 S CA 0.671 58.905 58.200 0.057 0.000 0.949 123 S CB 0.284 63.502 63.200 0.031 0.000 0.766 123 S HN 0.517 nan 8.310 nan 0.000 0.517 124 A N 0.548 123.406 122.820 0.064 0.000 2.169 124 A HA 0.349 4.674 4.320 0.008 0.000 0.212 124 A C 0.729 178.335 177.584 0.036 0.000 1.153 124 A CA -0.080 51.985 52.037 0.046 0.000 0.756 124 A CB -0.212 18.816 19.000 0.046 0.000 0.813 124 A HN 0.407 nan 8.150 nan 0.000 0.471 125 L N 0.863 122.115 121.223 0.048 0.000 2.319 125 L HA 0.367 4.712 4.340 0.008 0.000 0.280 125 L C -0.339 176.522 176.870 -0.015 0.000 1.099 125 L CA 0.149 54.994 54.840 0.009 0.000 0.828 125 L CB 0.514 42.567 42.059 -0.009 0.000 1.150 125 L HN 0.267 nan 8.230 nan 0.000 0.442 126 I N 6.737 127.276 120.570 -0.052 0.000 2.317 126 I HA 0.023 4.198 4.170 0.008 0.000 0.286 126 I C 0.431 176.458 176.117 -0.151 0.000 1.119 126 I CA -0.394 60.823 61.300 -0.138 0.000 1.228 126 I CB -0.070 37.864 38.000 -0.109 0.000 1.476 126 I HN 0.757 nan 8.210 nan 0.000 0.514 127 Y N 4.075 124.247 120.300 -0.212 0.000 2.062 127 Y HA -0.355 4.203 4.550 0.013 0.000 0.276 127 Y C 2.169 178.060 175.900 -0.015 0.000 1.189 127 Y CA 2.125 60.151 58.100 -0.123 0.000 1.130 127 Y CB 0.237 38.638 38.460 -0.098 0.000 0.959 127 Y HN 0.447 nan 8.280 nan 0.000 0.499 128 S N 0.485 116.128 115.700 -0.094 0.000 2.685 128 S HA 0.010 4.485 4.470 0.008 0.000 0.240 128 S C 1.295 175.882 174.600 -0.023 0.000 0.967 128 S CA 0.044 58.204 58.200 -0.066 0.000 1.009 128 S CB -0.663 62.517 63.200 -0.033 0.000 0.776 128 S HN 0.524 nan 8.310 nan 0.000 0.467 129 N N 1.403 120.074 118.700 -0.048 0.000 2.348 129 N HA -0.127 4.618 4.740 0.008 0.000 0.185 129 N C 1.757 177.383 175.510 0.194 0.000 1.019 129 N CA 0.559 53.697 53.050 0.146 0.000 0.880 129 N CB -0.152 38.368 38.487 0.055 0.000 0.965 129 N HN 0.381 nan 8.380 nan 0.000 0.437 130 L N 1.339 122.661 121.223 0.166 0.000 2.089 130 L HA -0.196 4.149 4.340 0.008 0.000 0.213 130 L C 2.021 178.951 176.870 0.102 0.000 1.079 130 L CA 1.323 56.246 54.840 0.139 0.000 0.758 130 L CB -0.245 41.923 42.059 0.181 0.000 0.891 130 L HN 0.233 nan 8.230 nan 0.000 0.433 131 L N -1.812 119.491 121.223 0.134 0.000 2.131 131 L HA -0.275 4.070 4.340 0.008 0.000 0.210 131 L C 2.555 179.478 176.870 0.088 0.000 1.092 131 L CA 1.261 56.163 54.840 0.103 0.000 0.759 131 L CB -0.830 41.351 42.059 0.203 0.000 0.903 131 L HN 0.431 nan 8.230 nan 0.000 0.435 132 C N -0.039 119.352 119.300 0.151 0.000 2.440 132 C HA -0.058 4.407 4.460 0.008 0.000 0.278 132 C C 2.895 177.928 174.990 0.073 0.000 1.295 132 C CA 0.781 59.846 59.018 0.078 0.000 1.738 132 C CB -1.457 26.349 27.740 0.111 0.000 1.987 132 C HN 0.688 nan 8.230 nan 0.000 0.492 133 G N 0.378 109.234 108.800 0.093 0.000 2.402 133 G HA2 -0.122 3.843 3.960 0.008 0.000 0.216 133 G HA3 -0.122 3.843 3.960 0.008 0.000 0.216 133 G C 1.685 176.625 174.900 0.067 0.000 1.162 133 G CA 1.186 46.355 45.100 0.114 0.000 0.777 133 G HN 0.374 nan 8.290 nan 0.000 0.539 134 V N 1.024 120.940 119.914 0.004 0.000 2.287 134 V HA -0.182 3.943 4.120 0.008 0.000 0.248 134 V C 2.940 178.983 176.094 -0.084 0.000 1.053 134 V CA 1.655 63.908 62.300 -0.079 0.000 1.027 134 V CB -0.521 31.224 31.823 -0.130 0.000 0.646 134 V HN 0.338 nan 8.190 nan 0.000 0.447 135 L N -0.545 120.651 121.223 -0.045 0.000 1.989 135 L HA -0.221 4.124 4.340 0.008 0.000 0.211 135 L C 2.760 179.644 176.870 0.023 0.000 1.071 135 L CA 2.146 56.977 54.840 -0.014 0.000 0.749 135 L CB -0.618 41.453 42.059 0.021 0.000 0.890 135 L HN 0.245 nan 8.230 nan 0.000 0.431 136 R N 0.005 120.538 120.500 0.055 0.000 2.091 136 R HA -0.156 4.189 4.340 0.008 0.000 0.238 136 R C 2.228 178.594 176.300 0.110 0.000 1.136 136 R CA 1.608 57.769 56.100 0.102 0.000 0.959 136 R CB -0.519 29.865 30.300 0.141 0.000 0.856 136 R HN 0.420 nan 8.270 nan 0.000 0.437 137 G N -0.264 108.555 108.800 0.032 0.000 2.402 137 G HA2 -0.243 3.722 3.960 0.008 0.000 0.216 137 G HA3 -0.243 3.722 3.960 0.008 0.000 0.216 137 G C 1.496 176.277 174.900 -0.199 0.000 1.162 137 G CA 0.708 45.638 45.100 -0.283 0.000 0.777 137 G HN 0.481 nan 8.290 nan 0.000 0.539 138 A N 0.573 123.312 122.820 -0.134 0.000 1.877 138 A HA 0.115 4.439 4.320 0.008 0.000 0.216 138 A C 2.435 180.012 177.584 -0.011 0.000 1.186 138 A CA 1.234 53.218 52.037 -0.089 0.000 0.620 138 A CB -0.460 18.474 19.000 -0.108 0.000 0.822 138 A HN 0.337 nan 8.150 nan 0.000 0.443 139 L N -0.777 120.463 121.223 0.029 0.000 2.083 139 L HA -0.206 4.139 4.340 0.008 0.000 0.209 139 L C 2.621 179.546 176.870 0.092 0.000 1.083 139 L CA 1.725 56.621 54.840 0.094 0.000 0.752 139 L CB -0.417 41.729 42.059 0.145 0.000 0.899 139 L HN 0.588 nan 8.230 nan 0.000 0.433 140 E N 0.025 120.267 120.200 0.070 0.000 2.118 140 E HA -0.246 4.109 4.350 0.008 0.000 0.195 140 E C 2.079 178.714 176.600 0.059 0.000 0.992 140 E CA 1.054 57.499 56.400 0.076 0.000 0.804 140 E CB 0.123 29.893 29.700 0.118 0.000 0.741 140 E HN 0.333 nan 8.360 nan 0.000 0.458 141 M N 0.452 120.071 119.600 0.031 0.000 2.686 141 M HA -0.041 4.444 4.480 0.008 0.000 0.246 141 M C 1.341 177.674 176.300 0.056 0.000 1.096 141 M CA 0.621 55.939 55.300 0.030 0.000 1.076 141 M CB 0.171 32.772 32.600 0.001 0.000 1.504 141 M HN 0.100 nan 8.290 nan 0.000 0.524 142 V N -2.515 117.446 119.914 0.078 0.000 2.940 142 V HA 0.300 4.425 4.120 0.008 0.000 0.366 142 V C -0.061 176.100 176.094 0.111 0.000 1.353 142 V CA -0.512 61.847 62.300 0.099 0.000 1.232 142 V CB -0.351 31.545 31.823 0.122 0.000 1.278 142 V HN 0.411 nan 8.190 nan 0.000 0.546 143 Q N -0.081 119.775 119.800 0.093 0.000 2.453 143 Q HA -0.181 4.164 4.340 0.008 0.000 0.294 143 Q C -0.271 175.804 176.000 0.124 0.000 1.295 143 Q CA 1.575 57.434 55.803 0.092 0.000 0.853 143 Q CB -1.667 27.122 28.738 0.085 0.000 1.193 143 Q HN 0.860 nan 8.270 nan 0.000 0.461 144 M N -0.132 119.545 119.600 0.129 0.000 2.151 144 M HA 0.617 5.102 4.480 0.008 0.000 0.290 144 M C -0.623 175.705 176.300 0.046 0.000 0.965 144 M CA -0.520 54.874 55.300 0.158 0.000 0.930 144 M CB 1.906 34.691 32.600 0.309 0.000 1.560 144 M HN 0.205 nan 8.290 nan 0.000 0.438 145 A N 3.676 126.428 122.820 -0.114 0.000 2.276 145 A HA 0.736 5.061 4.320 0.008 0.000 0.300 145 A C -0.338 177.109 177.584 -0.228 0.000 1.235 145 A CA -0.525 51.423 52.037 -0.148 0.000 0.867 145 A CB 0.293 19.180 19.000 -0.190 0.000 1.137 145 A HN 0.774 nan 8.150 nan 0.000 0.527 146 V N 0.096 119.962 119.914 -0.079 0.000 3.130 146 V HA 0.756 4.881 4.120 0.008 0.000 0.310 146 V C -0.602 175.473 176.094 -0.031 0.000 1.158 146 V CA -0.831 61.439 62.300 -0.050 0.000 1.029 146 V CB 1.895 33.791 31.823 0.122 0.000 1.057 146 V HN 0.878 nan 8.190 nan 0.000 0.436 147 E N 1.211 121.388 120.200 -0.038 0.000 2.176 147 E HA 0.753 5.108 4.350 0.008 0.000 0.267 147 E C -0.807 175.765 176.600 -0.046 0.000 0.893 147 E CA -0.760 55.616 56.400 -0.039 0.000 0.761 147 E CB 1.917 31.584 29.700 -0.055 0.000 1.133 147 E HN 1.259 nan 8.360 nan 0.000 0.409 148 A N 4.831 127.625 122.820 -0.042 0.000 2.343 148 A HA 0.601 4.926 4.320 0.008 0.000 0.316 148 A C -0.966 176.571 177.584 -0.078 0.000 1.104 148 A CA -0.667 51.318 52.037 -0.086 0.000 0.768 148 A CB 1.231 20.192 19.000 -0.065 0.000 1.213 148 A HN 0.551 nan 8.150 nan 0.000 0.456 149 K N 2.357 122.677 120.400 -0.132 0.000 2.542 149 K HA 0.535 4.860 4.320 0.008 0.000 0.259 149 K C -1.877 174.644 176.600 -0.132 0.000 0.932 149 K CA -0.593 55.656 56.287 -0.063 0.000 0.820 149 K CB 1.237 33.724 32.500 -0.021 0.000 1.345 149 K HN 0.477 nan 8.250 nan 0.000 0.432 150 F N 2.957 122.902 119.950 -0.008 0.000 2.467 150 F HA 0.080 4.612 4.527 0.008 0.000 0.362 150 F C 1.361 177.154 175.800 -0.011 0.000 1.090 150 F CA 0.078 58.076 58.000 -0.004 0.000 1.202 150 F CB 1.412 40.422 39.000 0.017 0.000 1.113 150 F HN 0.383 nan 8.300 nan 0.000 0.541 151 V N -0.594 119.383 119.914 0.106 0.000 3.604 151 V HA 0.339 4.464 4.120 0.008 0.000 0.277 151 V C 0.030 176.171 176.094 0.078 0.000 1.399 151 V CA 0.070 62.410 62.300 0.068 0.000 1.034 151 V CB -0.205 31.621 31.823 0.005 0.000 0.824 151 V HN 0.705 nan 8.190 nan 0.000 0.439 152 Q N 0.738 120.605 119.800 0.113 0.000 2.359 152 Q HA 0.595 4.940 4.340 0.008 0.000 0.274 152 Q C -1.934 174.163 176.000 0.162 0.000 1.074 152 Q CA -0.396 55.466 55.803 0.098 0.000 0.810 152 Q CB 2.870 31.640 28.738 0.053 0.000 1.342 152 Q HN 0.381 nan 8.270 nan 0.000 0.427 153 D N 0.461 120.925 120.400 0.106 0.000 2.890 153 D HA 0.102 4.747 4.640 0.008 0.000 0.233 153 D C 0.604 176.929 176.300 0.041 0.000 1.306 153 D CA -0.295 53.760 54.000 0.092 0.000 0.929 153 D CB 1.858 42.682 40.800 0.040 0.000 1.512 153 D HN 0.593 nan 8.370 nan 0.000 0.568 154 T N 1.270 115.845 114.554 0.035 0.000 2.849 154 T HA -0.123 4.232 4.350 0.008 0.000 0.270 154 T C 2.057 176.751 174.700 -0.011 0.000 1.066 154 T CA 0.664 62.770 62.100 0.010 0.000 1.130 154 T CB -0.177 68.694 68.868 0.005 0.000 0.864 154 T HN 0.460 nan 8.240 nan 0.000 0.481 155 L N -0.208 120.998 121.223 -0.027 0.000 2.456 155 L HA 0.101 4.446 4.340 0.008 0.000 0.224 155 L C 2.204 179.056 176.870 -0.029 0.000 1.148 155 L CA 1.088 55.896 54.840 -0.052 0.000 0.825 155 L CB -0.302 41.702 42.059 -0.092 0.000 0.937 155 L HN 0.255 nan 8.230 nan 0.000 0.450 156 K N -0.746 119.648 120.400 -0.011 0.000 2.414 156 K HA 0.262 4.587 4.320 0.008 0.000 0.204 156 K C 0.979 177.582 176.600 0.004 0.000 1.026 156 K CA 0.454 56.742 56.287 0.000 0.000 1.108 156 K CB 1.011 33.517 32.500 0.009 0.000 0.855 156 K HN 0.199 nan 8.250 nan 0.000 0.517 157 G N 1.202 110.003 108.800 0.001 0.000 2.175 157 G HA2 -0.202 3.763 3.960 0.008 0.000 0.244 157 G HA3 -0.202 3.763 3.960 0.008 0.000 0.244 157 G C -0.256 174.648 174.900 0.007 0.000 0.982 157 G CA -0.195 44.907 45.100 0.003 0.000 0.641 157 G HN 0.298 nan 8.290 nan 0.000 0.527 158 D N 0.020 120.428 120.400 0.013 0.000 2.357 158 D HA 0.405 5.050 4.640 0.008 0.000 0.242 158 D C 1.646 177.953 176.300 0.012 0.000 1.153 158 D CA 0.529 54.538 54.000 0.015 0.000 0.918 158 D CB 0.674 41.489 40.800 0.025 0.000 1.181 158 D HN 0.207 nan 8.370 nan 0.000 0.435 159 G N -0.214 108.592 108.800 0.010 0.000 2.448 159 G HA2 0.082 4.047 3.960 0.008 0.000 0.218 159 G HA3 0.082 4.047 3.960 0.008 0.000 0.218 159 G C 0.592 175.496 174.900 0.007 0.000 1.135 159 G CA 0.963 46.067 45.100 0.006 0.000 0.784 159 G HN 0.407 nan 8.290 nan 0.000 0.543 160 V N -4.084 115.837 119.914 0.012 0.000 3.181 160 V HA 0.755 4.879 4.120 0.008 0.000 0.308 160 V C -0.658 175.456 176.094 0.034 0.000 1.214 160 V CA -0.976 61.332 62.300 0.013 0.000 1.053 160 V CB 1.523 33.346 31.823 -0.000 0.000 1.069 160 V HN -0.134 nan 8.190 nan 0.000 0.441 161 T N 2.007 116.589 114.554 0.046 0.000 2.829 161 T HA 0.576 4.931 4.350 0.008 0.000 0.282 161 T C -0.633 174.098 174.700 0.053 0.000 0.990 161 T CA -0.108 62.055 62.100 0.105 0.000 1.028 161 T CB 1.012 69.982 68.868 0.170 0.000 0.951 161 T HN 0.935 nan 8.240 nan 0.000 0.460 162 E N 3.101 123.334 120.200 0.055 0.000 2.246 162 E HA 0.451 4.806 4.350 0.008 0.000 0.266 162 E C -1.212 175.282 176.600 -0.175 0.000 0.880 162 E CA -0.588 55.775 56.400 -0.060 0.000 0.762 162 E CB 1.070 30.744 29.700 -0.044 0.000 1.180 162 E HN 0.539 nan 8.360 nan 0.000 0.416 163 I N 4.022 124.410 120.570 -0.305 0.000 2.330 163 I HA 0.334 4.509 4.170 0.008 0.000 0.289 163 I C -0.112 175.795 176.117 -0.351 0.000 1.001 163 I CA -0.814 60.209 61.300 -0.462 0.000 1.193 163 I CB 1.308 38.973 38.000 -0.557 0.000 1.345 163 I HN 0.313 nan 8.210 nan 0.000 0.461 164 R N 7.426 127.746 120.500 -0.300 0.000 2.234 164 R HA 0.456 4.801 4.340 0.008 0.000 0.324 164 R C -0.904 175.192 176.300 -0.341 0.000 1.054 164 R CA -0.076 55.847 56.100 -0.295 0.000 0.912 164 R CB 0.577 30.768 30.300 -0.180 0.000 1.030 164 R HN 0.427 nan 8.270 nan 0.000 0.455 165 M N 4.539 123.815 119.600 -0.540 0.000 2.205 165 M HA 0.402 4.887 4.480 0.008 0.000 0.344 165 M C -0.416 175.752 176.300 -0.220 0.000 1.085 165 M CA -0.361 54.643 55.300 -0.494 0.000 1.001 165 M CB 1.620 33.575 32.600 -1.076 0.000 1.626 165 M HN 0.508 nan 8.290 nan 0.000 0.442 166 R N 2.600 123.077 120.500 -0.038 0.000 2.439 166 R HA 0.425 4.770 4.340 0.008 0.000 0.310 166 R C -1.504 174.773 176.300 -0.039 0.000 0.955 166 R CA -0.514 55.594 56.100 0.013 0.000 0.853 166 R CB 1.514 31.794 30.300 -0.035 0.000 1.171 166 R HN 0.588 nan 8.270 nan 0.000 0.449 167 F N 6.370 126.075 119.950 -0.408 0.000 2.472 167 F HA 0.201 4.733 4.527 0.008 0.000 0.364 167 F C 0.443 176.059 175.800 -0.306 0.000 1.090 167 F CA 0.023 57.625 58.000 -0.664 0.000 1.188 167 F CB 0.594 38.737 39.000 -1.428 0.000 1.105 167 F HN 0.567 nan 8.300 nan 0.000 0.536 168 I N 4.499 124.540 120.570 -0.883 0.000 2.685 168 I HA 0.190 4.365 4.170 0.008 0.000 0.251 168 I C 0.471 176.130 176.117 -0.764 0.000 1.102 168 I CA 0.155 61.096 61.300 -0.597 0.000 1.442 168 I CB -0.049 37.733 38.000 -0.363 0.000 1.194 168 I HN 0.489 nan 8.210 nan 0.000 0.448 169 R N -0.208 119.594 120.500 -1.164 0.000 2.728 169 R HA 0.393 4.738 4.340 0.008 0.000 0.274 169 R C -0.830 175.191 176.300 -0.466 0.000 1.030 169 R CA -0.880 54.825 56.100 -0.658 0.000 0.876 169 R CB 1.722 31.871 30.300 -0.251 0.000 1.259 169 R HN -0.077 nan 8.270 nan 0.000 0.468 170 R N 2.189 122.733 120.500 0.072 0.000 2.278 170 R HA 0.316 4.660 4.340 0.008 0.000 0.322 170 R C -0.532 175.820 176.300 0.087 0.000 1.058 170 R CA -0.422 55.799 56.100 0.201 0.000 0.991 170 R CB 0.186 30.678 30.300 0.320 0.000 1.140 170 R HN 0.551 nan 8.270 nan 0.000 0.518 171 I N 5.185 125.783 120.570 0.047 0.000 2.943 171 I HA -0.192 3.983 4.170 0.008 0.000 0.296 171 I C 0.419 176.564 176.117 0.047 0.000 1.220 171 I CA 1.229 62.549 61.300 0.034 0.000 1.409 171 I CB 0.160 38.180 38.000 0.033 0.000 1.374 171 I HN 0.688 nan 8.210 nan 0.000 0.545 172 E N 3.617 123.839 120.200 0.037 0.000 3.364 172 E HA 0.534 4.889 4.350 0.008 0.000 0.305 172 E C -0.841 175.775 176.600 0.027 0.000 1.141 172 E CA -0.324 56.099 56.400 0.037 0.000 1.079 172 E CB 0.289 30.016 29.700 0.044 0.000 1.343 172 E HN 0.607 nan 8.360 nan 0.000 0.391 173 D N 0.000 120.413 120.400 0.022 0.000 6.856 173 D HA 0.000 4.645 4.640 0.008 0.000 0.175 173 D CA 0.000 nan 54.000 nan 0.000 0.868 173 D CB 0.000 nan 40.800 nan 0.000 0.688 173 D HN 0.000 nan 8.370 nan 0.000 0.683