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 1uym_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNASDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LKIDIIPNPQ ERTLTLVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVVVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRAD HGEPIGRGTK VILHLKEDQT EYLEERRVKE VVKKHSQFIG DATA SEQUENCE YPITLYLEKE R 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.616 176.600 0.027 0.000 1.382 16 E CA 0.000 56.419 56.400 0.033 0.000 0.976 16 E CB 0.000 29.729 29.700 0.049 0.000 0.812 17 V N 2.141 122.052 119.914 -0.005 0.000 2.455 17 V HA 0.187 4.331 4.120 0.039 0.000 0.273 17 V C 0.681 176.716 176.094 -0.099 0.000 1.045 17 V CA -0.013 62.269 62.300 -0.030 0.000 0.976 17 V CB 0.848 32.642 31.823 -0.047 0.000 0.993 17 V HN 0.246 nan 8.190 nan 0.000 0.475 18 E N 2.897 123.025 120.200 -0.121 0.000 2.197 18 E HA 0.467 4.840 4.350 0.039 0.000 0.281 18 E C -0.595 175.667 176.600 -0.563 0.000 0.995 18 E CA -0.520 55.670 56.400 -0.350 0.000 0.808 18 E CB 1.630 31.155 29.700 -0.292 0.000 1.093 18 E HN 0.624 nan 8.360 nan 0.000 0.394 19 T N 3.172 117.279 114.554 -0.746 0.000 2.794 19 T HA 0.495 4.869 4.350 0.039 0.000 0.280 19 T C -0.797 173.283 174.700 -1.033 0.000 0.987 19 T CA -0.486 61.194 62.100 -0.701 0.000 0.993 19 T CB 0.250 68.867 68.868 -0.418 0.000 0.939 19 T HN 0.222 nan 8.240 nan 0.000 0.449 20 F N 0.993 120.484 119.950 -0.764 0.000 2.577 20 F HA 0.709 5.260 4.527 0.039 0.000 0.318 20 F C 0.362 175.661 175.800 -0.836 0.000 1.065 20 F CA -1.352 56.143 58.000 -0.841 0.000 0.929 20 F CB 1.422 39.722 39.000 -1.167 0.000 1.237 20 F HN 0.591 nan 8.300 nan 0.000 0.468 21 A N 1.887 124.557 122.820 -0.249 0.000 2.309 21 A HA 0.667 5.010 4.320 0.039 0.000 0.298 21 A C -0.794 176.808 177.584 0.030 0.000 1.165 21 A CA -0.408 51.552 52.037 -0.128 0.000 0.821 21 A CB 0.037 19.026 19.000 -0.018 0.000 1.102 21 A HN 0.540 nan 8.150 nan 0.000 0.500 22 F N 0.609 120.713 119.950 0.256 0.000 2.490 22 F HA 0.149 4.701 4.527 0.041 0.000 0.336 22 F C 1.430 177.328 175.800 0.163 0.000 1.178 22 F CA 0.660 58.846 58.000 0.311 0.000 1.301 22 F CB 0.511 39.651 39.000 0.233 0.000 1.175 22 F HN 0.601 nan 8.300 nan 0.000 0.593 23 Q N 0.768 120.779 119.800 0.350 0.000 2.395 23 Q HA 0.184 4.547 4.340 0.039 0.000 0.271 23 Q C 1.106 177.193 176.000 0.145 0.000 1.026 23 Q CA 0.181 56.098 55.803 0.190 0.000 0.900 23 Q CB 0.696 29.517 28.738 0.140 0.000 1.266 23 Q HN 0.819 nan 8.270 nan 0.000 0.430 24 A N 2.952 125.826 122.820 0.089 0.000 1.948 24 A HA -0.278 4.065 4.320 0.039 0.000 0.220 24 A C 1.666 179.256 177.584 0.010 0.000 1.177 24 A CA 1.996 54.064 52.037 0.051 0.000 0.636 24 A CB -0.313 18.706 19.000 0.032 0.000 0.815 24 A HN 0.846 nan 8.150 nan 0.000 0.449 25 E N -0.168 120.032 120.200 0.001 0.000 2.110 25 E HA -0.094 4.280 4.350 0.039 0.000 0.193 25 E C 1.760 178.304 176.600 -0.094 0.000 0.988 25 E CA 1.227 57.605 56.400 -0.037 0.000 0.804 25 E CB -0.259 29.429 29.700 -0.021 0.000 0.745 25 E HN 0.740 nan 8.360 nan 0.000 0.458 26 I N 0.232 120.738 120.570 -0.108 0.000 2.406 26 I HA -0.126 4.068 4.170 0.039 0.000 0.249 26 I C 2.263 178.137 176.117 -0.404 0.000 1.122 26 I CA 0.640 61.762 61.300 -0.297 0.000 1.431 26 I CB -0.243 37.605 38.000 -0.254 0.000 1.087 26 I HN 0.088 nan 8.210 nan 0.000 0.424 27 A N 1.125 123.825 122.820 -0.200 0.000 1.940 27 A HA -0.290 4.053 4.320 0.039 0.000 0.219 27 A C 2.334 179.826 177.584 -0.152 0.000 1.176 27 A CA 2.145 54.092 52.037 -0.151 0.000 0.631 27 A CB -0.738 18.284 19.000 0.036 0.000 0.814 27 A HN 0.639 nan 8.150 nan 0.000 0.446 28 Q N -0.772 118.955 119.800 -0.122 0.000 2.083 28 Q HA -0.097 4.266 4.340 0.039 0.000 0.198 28 Q C 1.958 177.879 176.000 -0.132 0.000 0.969 28 Q CA 1.494 57.235 55.803 -0.104 0.000 0.838 28 Q CB -0.478 28.216 28.738 -0.074 0.000 0.900 28 Q HN 0.445 nan 8.270 nan 0.000 0.436 29 L N 0.803 121.923 121.223 -0.172 0.000 1.989 29 L HA -0.165 4.198 4.340 0.039 0.000 0.211 29 L C 2.408 179.164 176.870 -0.190 0.000 1.071 29 L CA 2.011 56.750 54.840 -0.169 0.000 0.749 29 L CB -0.410 41.516 42.059 -0.222 0.000 0.890 29 L HN 0.348 nan 8.230 nan 0.000 0.431 30 M N -1.278 118.133 119.600 -0.315 0.000 2.080 30 M HA -0.228 4.276 4.480 0.039 0.000 0.260 30 M C 2.259 178.457 176.300 -0.169 0.000 1.068 30 M CA 2.093 57.210 55.300 -0.306 0.000 1.109 30 M CB -0.496 31.807 32.600 -0.497 0.000 1.342 30 M HN 0.283 nan 8.290 nan 0.000 0.405 31 S N 1.089 116.707 115.700 -0.136 0.000 2.359 31 S HA -0.172 4.321 4.470 0.039 0.000 0.224 31 S C 1.822 176.395 174.600 -0.046 0.000 1.035 31 S CA 1.473 59.630 58.200 -0.071 0.000 1.018 31 S CB -0.617 62.549 63.200 -0.057 0.000 0.876 31 S HN 0.423 nan 8.310 nan 0.000 0.448 32 L N 1.504 122.691 121.223 -0.060 0.000 2.013 32 L HA -0.124 4.239 4.340 0.039 0.000 0.212 32 L C 2.057 178.916 176.870 -0.019 0.000 1.073 32 L CA 1.668 56.480 54.840 -0.048 0.000 0.753 32 L CB -0.364 41.647 42.059 -0.080 0.000 0.890 32 L HN 0.255 nan 8.230 nan 0.000 0.432 33 I N -0.636 119.929 120.570 -0.008 0.000 2.286 33 I HA -0.310 3.884 4.170 0.039 0.000 0.248 33 I C 2.243 178.392 176.117 0.054 0.000 1.115 33 I CA 1.442 62.761 61.300 0.032 0.000 1.392 33 I CB -0.177 37.861 38.000 0.064 0.000 1.065 33 I HN 0.282 nan 8.210 nan 0.000 0.418 34 I N 0.471 121.066 120.570 0.042 0.000 2.333 34 I HA -0.215 3.978 4.170 0.039 0.000 0.246 34 I C 2.014 178.168 176.117 0.062 0.000 1.106 34 I CA 1.170 62.507 61.300 0.062 0.000 1.411 34 I CB -0.294 37.736 38.000 0.050 0.000 1.082 34 I HN 0.240 nan 8.210 nan 0.000 0.420 35 N N -0.185 118.543 118.700 0.046 0.000 2.333 35 N HA -0.007 4.757 4.740 0.039 0.000 0.178 35 N C 0.532 176.095 175.510 0.089 0.000 1.018 35 N CA 0.562 53.647 53.050 0.058 0.000 0.882 35 N CB -0.464 38.043 38.487 0.033 0.000 0.984 35 N HN 0.191 nan 8.380 nan 0.000 0.434 36 T N 1.845 116.447 114.554 0.080 0.000 2.902 36 T HA -0.016 4.358 4.350 0.039 0.000 0.301 36 T C -0.026 174.791 174.700 0.194 0.000 1.012 36 T CA -0.263 61.907 62.100 0.116 0.000 1.151 36 T CB 0.069 68.972 68.868 0.060 0.000 0.946 36 T HN 0.031 nan 8.240 nan 0.000 0.542 37 F N 5.179 125.185 119.950 0.093 0.000 2.494 37 F HA 0.377 4.928 4.527 0.041 0.000 0.369 37 F C -0.537 175.378 175.800 0.192 0.000 1.098 37 F CA -0.753 57.313 58.000 0.110 0.000 1.154 37 F CB -0.127 38.914 39.000 0.069 0.000 1.103 37 F HN 0.557 nan 8.300 nan 0.000 0.549 38 Y N 4.631 124.649 120.300 -0.472 0.000 2.298 38 Y HA 0.226 4.795 4.550 0.032 0.000 0.322 38 Y C 0.097 175.776 175.900 -0.369 0.000 1.138 38 Y CA -0.609 57.292 58.100 -0.331 0.000 1.127 38 Y CB 1.338 39.737 38.460 -0.101 0.000 1.178 38 Y HN 0.488 nan 8.280 nan 0.000 0.428 39 S N 2.846 118.082 115.700 -0.774 0.000 2.446 39 S HA -0.067 4.426 4.470 0.039 0.000 0.225 39 S C 0.958 175.325 174.600 -0.389 0.000 1.016 39 S CA 0.354 58.246 58.200 -0.514 0.000 0.943 39 S CB -0.110 62.845 63.200 -0.407 0.000 0.786 39 S HN 0.750 nan 8.310 nan 0.000 0.508 40 N N 1.806 120.101 118.700 -0.674 0.000 3.210 40 N HA 0.055 4.818 4.740 0.039 0.000 0.314 40 N C 0.683 176.183 175.510 -0.018 0.000 1.291 40 N CA -0.044 52.811 53.050 -0.325 0.000 1.202 40 N CB 0.033 38.324 38.487 -0.327 0.000 1.475 40 N HN 0.320 nan 8.380 nan 0.000 0.554 41 K N 0.417 120.855 120.400 0.063 0.000 2.283 41 K HA -0.155 4.189 4.320 0.039 0.000 0.202 41 K C 1.611 178.338 176.600 0.212 0.000 1.048 41 K CA 0.955 57.350 56.287 0.181 0.000 0.948 41 K CB 0.103 32.693 32.500 0.150 0.000 0.742 41 K HN 0.574 nan 8.250 nan 0.000 0.458 42 E N 1.681 122.002 120.200 0.201 0.000 2.396 42 E HA -0.197 4.177 4.350 0.039 0.000 0.200 42 E C 1.628 178.151 176.600 -0.128 0.000 1.023 42 E CA 1.035 57.505 56.400 0.116 0.000 0.857 42 E CB -0.651 29.196 29.700 0.245 0.000 0.775 42 E HN 0.457 nan 8.360 nan 0.000 0.525 43 I N -0.441 120.079 120.570 -0.083 0.000 3.083 43 I HA -0.075 4.118 4.170 0.039 0.000 0.273 43 I C 2.119 178.118 176.117 -0.197 0.000 1.297 43 I CA 0.477 61.645 61.300 -0.219 0.000 1.452 43 I CB -0.960 36.965 38.000 -0.124 0.000 1.078 43 I HN 0.154 nan 8.210 nan 0.000 0.484 44 F N 0.596 120.441 119.950 -0.174 0.000 2.126 44 F HA -0.148 4.403 4.527 0.041 0.000 0.299 44 F C 1.892 177.579 175.800 -0.187 0.000 1.096 44 F CA 1.379 59.263 58.000 -0.192 0.000 1.255 44 F CB -1.038 37.817 39.000 -0.242 0.000 0.997 44 F HN 0.167 nan 8.300 nan 0.000 0.479 45 L N 1.112 121.466 121.223 -1.447 0.000 2.027 45 L HA -0.047 4.316 4.340 0.039 0.000 0.206 45 L C 2.856 179.448 176.870 -0.464 0.000 1.074 45 L CA 1.783 55.957 54.840 -1.110 0.000 0.745 45 L CB -1.038 40.369 42.059 -1.086 0.000 0.898 45 L HN 0.289 nan 8.230 nan 0.000 0.433 46 R N -0.640 119.640 120.500 -0.367 0.000 2.103 46 R HA -0.199 4.165 4.340 0.039 0.000 0.242 46 R C 2.004 178.210 176.300 -0.157 0.000 1.142 46 R CA 1.781 57.755 56.100 -0.210 0.000 0.960 46 R CB -0.137 30.019 30.300 -0.241 0.000 0.858 46 R HN 0.403 nan 8.270 nan 0.000 0.439 47 E N 0.677 120.779 120.200 -0.164 0.000 2.072 47 E HA -0.158 4.216 4.350 0.039 0.000 0.191 47 E C 2.164 178.721 176.600 -0.071 0.000 0.985 47 E CA 0.995 57.337 56.400 -0.098 0.000 0.801 47 E CB -0.228 29.425 29.700 -0.078 0.000 0.750 47 E HN 0.439 nan 8.360 nan 0.000 0.452 48 L N 0.385 121.557 121.223 -0.085 0.000 2.056 48 L HA -0.081 4.282 4.340 0.039 0.000 0.207 48 L C 2.583 179.420 176.870 -0.055 0.000 1.078 48 L CA 0.788 55.602 54.840 -0.044 0.000 0.749 48 L CB -0.442 41.600 42.059 -0.029 0.000 0.901 48 L HN 0.067 nan 8.230 nan 0.000 0.433 49 I N -0.630 119.890 120.570 -0.082 0.000 2.286 49 I HA -0.306 3.888 4.170 0.039 0.000 0.248 49 I C 2.867 178.961 176.117 -0.037 0.000 1.115 49 I CA 1.323 62.588 61.300 -0.058 0.000 1.392 49 I CB -0.224 37.740 38.000 -0.059 0.000 1.065 49 I HN 0.227 nan 8.210 nan 0.000 0.418 50 S N 1.030 116.706 115.700 -0.040 0.000 2.355 50 S HA -0.175 4.319 4.470 0.039 0.000 0.222 50 S C 1.900 176.480 174.600 -0.033 0.000 1.031 50 S CA 1.594 59.780 58.200 -0.024 0.000 0.993 50 S CB -0.266 62.916 63.200 -0.030 0.000 0.859 50 S HN 0.393 nan 8.310 nan 0.000 0.453 51 N N 2.065 120.739 118.700 -0.043 0.000 2.094 51 N HA -0.067 4.696 4.740 0.039 0.000 0.191 51 N C 1.875 177.341 175.510 -0.073 0.000 1.023 51 N CA 1.517 54.533 53.050 -0.057 0.000 0.857 51 N CB -0.969 37.487 38.487 -0.051 0.000 1.013 51 N HN 0.537 nan 8.380 nan 0.000 0.426 52 A N 0.140 122.917 122.820 -0.071 0.000 1.877 52 A HA -0.150 4.194 4.320 0.039 0.000 0.216 52 A C 2.462 179.962 177.584 -0.140 0.000 1.186 52 A CA 2.103 54.080 52.037 -0.099 0.000 0.620 52 A CB -1.047 17.903 19.000 -0.084 0.000 0.822 52 A HN 0.359 nan 8.150 nan 0.000 0.443 53 S N -0.164 115.486 115.700 -0.083 0.000 2.356 53 S HA -0.214 4.279 4.470 0.039 0.000 0.223 53 S C 1.701 176.277 174.600 -0.040 0.000 1.032 53 S CA 1.819 59.991 58.200 -0.045 0.000 1.005 53 S CB -0.601 62.661 63.200 0.103 0.000 0.867 53 S HN 0.550 nan 8.310 nan 0.000 0.449 54 D N 1.680 122.063 120.400 -0.029 0.000 2.106 54 D HA -0.082 4.582 4.640 0.039 0.000 0.191 54 D C 2.309 178.578 176.300 -0.052 0.000 0.997 54 D CA 1.543 55.526 54.000 -0.028 0.000 0.834 54 D CB -0.892 39.884 40.800 -0.038 0.000 0.956 54 D HN 0.528 nan 8.370 nan 0.000 0.448 55 A N 0.435 123.203 122.820 -0.086 0.000 1.940 55 A HA -0.156 4.187 4.320 0.039 0.000 0.219 55 A C 2.421 179.930 177.584 -0.125 0.000 1.176 55 A CA 1.124 53.104 52.037 -0.095 0.000 0.631 55 A CB -0.769 18.167 19.000 -0.107 0.000 0.814 55 A HN 0.226 nan 8.150 nan 0.000 0.446 56 L N -0.803 120.281 121.223 -0.232 0.000 2.072 56 L HA -0.133 4.231 4.340 0.039 0.000 0.205 56 L C 2.068 178.870 176.870 -0.113 0.000 1.079 56 L CA 1.160 55.776 54.840 -0.372 0.000 0.752 56 L CB -0.531 40.892 42.059 -1.062 0.000 0.906 56 L HN 0.249 nan 8.230 nan 0.000 0.436 57 D N 0.216 120.632 120.400 0.027 0.000 2.133 57 D HA -0.226 4.438 4.640 0.039 0.000 0.195 57 D C 2.128 178.495 176.300 0.112 0.000 0.997 57 D CA 1.268 55.362 54.000 0.156 0.000 0.840 57 D CB -0.007 40.862 40.800 0.115 0.000 0.947 57 D HN 0.194 nan 8.370 nan 0.000 0.452 58 K N -0.183 120.248 120.400 0.052 0.000 2.057 58 K HA -0.093 4.250 4.320 0.039 0.000 0.206 58 K C 2.105 178.761 176.600 0.093 0.000 1.050 58 K CA 0.496 56.826 56.287 0.071 0.000 0.935 58 K CB -0.117 32.400 32.500 0.028 0.000 0.715 58 K HN 0.019 nan 8.250 nan 0.000 0.439 59 I N 0.985 121.574 120.570 0.032 0.000 2.439 59 I HA -0.159 4.034 4.170 0.039 0.000 0.251 59 I C 2.229 178.369 176.117 0.038 0.000 1.139 59 I CA 1.062 62.366 61.300 0.008 0.000 1.438 59 I CB -0.097 37.873 38.000 -0.049 0.000 1.085 59 I HN 0.066 nan 8.210 nan 0.000 0.427 60 R N -0.784 119.763 120.500 0.079 0.000 2.073 60 R HA -0.258 4.105 4.340 0.039 0.000 0.234 60 R C 2.452 178.816 176.300 0.106 0.000 1.134 60 R CA 2.122 58.285 56.100 0.105 0.000 0.952 60 R CB -0.631 29.774 30.300 0.176 0.000 0.850 60 R HN 0.482 nan 8.270 nan 0.000 0.433 61 Y N 1.510 121.828 120.300 0.029 0.000 2.145 61 Y HA -0.171 4.403 4.550 0.040 0.000 0.286 61 Y C 1.812 177.718 175.900 0.010 0.000 1.145 61 Y CA 1.882 59.993 58.100 0.019 0.000 1.148 61 Y CB -0.070 38.401 38.460 0.018 0.000 0.981 61 Y HN 0.142 nan 8.280 nan 0.000 0.507 62 E N -0.457 119.745 120.200 0.004 0.000 2.204 62 E HA -0.173 4.200 4.350 0.039 0.000 0.195 62 E C 2.048 178.573 176.600 -0.125 0.000 0.990 62 E CA 1.320 57.671 56.400 -0.083 0.000 0.821 62 E CB -0.201 29.515 29.700 0.026 0.000 0.750 62 E HN 0.591 nan 8.360 nan 0.000 0.477 63 S N 0.045 115.692 115.700 -0.088 0.000 2.603 63 S HA 0.063 4.556 4.470 0.039 0.000 0.220 63 S C 1.801 176.348 174.600 -0.087 0.000 0.967 63 S CA 0.002 58.160 58.200 -0.070 0.000 0.920 63 S CB -0.158 63.021 63.200 -0.035 0.000 0.773 63 S HN 0.151 nan 8.310 nan 0.000 0.529 64 L N 1.753 122.890 121.223 -0.143 0.000 2.240 64 L HA 0.055 4.418 4.340 0.039 0.000 0.211 64 L C 2.564 179.357 176.870 -0.129 0.000 1.106 64 L CA 1.323 56.083 54.840 -0.133 0.000 0.793 64 L CB -0.823 41.134 42.059 -0.170 0.000 0.927 64 L HN 0.550 nan 8.230 nan 0.000 0.446 65 T N -5.918 108.541 114.554 -0.157 0.000 3.010 65 T HA 0.095 4.468 4.350 0.039 0.000 0.257 65 T C 0.328 174.981 174.700 -0.077 0.000 1.020 65 T CA -0.190 61.841 62.100 -0.115 0.000 0.938 65 T CB 0.314 69.100 68.868 -0.136 0.000 1.049 65 T HN 0.019 nan 8.240 nan 0.000 0.522 66 D N 1.382 121.737 120.400 -0.074 0.000 2.668 66 D HA 0.321 4.985 4.640 0.039 0.000 0.247 66 D C -2.609 173.665 176.300 -0.043 0.000 1.268 66 D CA -1.897 52.074 54.000 -0.048 0.000 0.842 66 D CB 1.728 42.505 40.800 -0.039 0.000 1.399 66 D HN -0.058 nan 8.370 nan 0.000 0.530 67 P HA -0.058 nan 4.420 nan 0.000 0.230 67 P C 1.305 178.591 177.300 -0.024 0.000 1.158 67 P CA 0.595 63.677 63.100 -0.030 0.000 0.769 67 P CB 0.215 31.900 31.700 -0.026 0.000 0.807 68 S N -0.687 115.000 115.700 -0.022 0.000 2.555 68 S HA -0.042 4.451 4.470 0.039 0.000 0.230 68 S C 1.640 176.226 174.600 -0.023 0.000 0.978 68 S CA 0.600 58.789 58.200 -0.019 0.000 0.934 68 S CB -0.754 62.437 63.200 -0.014 0.000 0.766 68 S HN 0.098 nan 8.310 nan 0.000 0.533 69 K N 0.419 120.800 120.400 -0.031 0.000 2.504 69 K HA 0.245 4.589 4.320 0.039 0.000 0.195 69 K C 1.045 177.618 176.600 -0.045 0.000 1.036 69 K CA 0.557 56.819 56.287 -0.043 0.000 0.984 69 K CB -0.131 32.340 32.500 -0.048 0.000 0.788 69 K HN 0.450 nan 8.250 nan 0.000 0.488 70 L N 0.139 121.344 121.223 -0.031 0.000 2.693 70 L HA 0.045 4.409 4.340 0.039 0.000 0.235 70 L C 0.672 177.530 176.870 -0.019 0.000 1.127 70 L CA -0.096 54.729 54.840 -0.025 0.000 0.914 70 L CB 0.211 42.261 42.059 -0.015 0.000 1.193 70 L HN 0.029 nan 8.230 nan 0.000 0.502 71 D N 0.471 120.860 120.400 -0.019 0.000 2.263 71 D HA -0.133 4.530 4.640 0.039 0.000 0.208 71 D C 1.974 178.266 176.300 -0.013 0.000 0.971 71 D CA 1.431 55.423 54.000 -0.014 0.000 0.867 71 D CB 0.170 40.963 40.800 -0.012 0.000 0.929 71 D HN 0.313 nan 8.370 nan 0.000 0.492 72 S N -0.744 114.944 115.700 -0.020 0.000 2.671 72 S HA 0.409 4.902 4.470 0.039 0.000 0.220 72 S C 0.896 175.484 174.600 -0.018 0.000 0.951 72 S CA 0.052 58.239 58.200 -0.020 0.000 0.932 72 S CB 0.519 63.701 63.200 -0.031 0.000 0.777 72 S HN 0.239 nan 8.310 nan 0.000 0.508 73 G N 0.807 109.598 108.800 -0.015 0.000 2.380 73 G HA2 0.114 4.097 3.960 0.039 0.000 0.250 73 G HA3 0.114 4.097 3.960 0.039 0.000 0.250 73 G C -0.086 174.809 174.900 -0.007 0.000 1.578 73 G CA -0.780 44.314 45.100 -0.009 0.000 0.974 73 G HN -0.000 nan 8.290 nan 0.000 0.680 74 K N 0.400 120.801 120.400 0.002 0.000 2.166 74 K HA 0.084 4.427 4.320 0.039 0.000 0.201 74 K C 0.899 177.511 176.600 0.019 0.000 1.052 74 K CA 0.263 56.555 56.287 0.008 0.000 0.969 74 K CB 0.290 32.795 32.500 0.009 0.000 0.761 74 K HN 0.622 nan 8.250 nan 0.000 0.459 75 E N 1.649 121.861 120.200 0.021 0.000 2.366 75 E HA 0.045 4.418 4.350 0.039 0.000 0.266 75 E C -0.641 175.979 176.600 0.034 0.000 1.015 75 E CA 0.146 56.566 56.400 0.034 0.000 0.906 75 E CB 0.476 30.195 29.700 0.033 0.000 0.979 75 E HN 0.101 nan 8.360 nan 0.000 0.443 76 L N 5.799 127.064 121.223 0.070 0.000 2.277 76 L HA 0.365 4.728 4.340 0.039 0.000 0.284 76 L C -0.095 176.840 176.870 0.107 0.000 1.028 76 L CA -0.356 54.524 54.840 0.067 0.000 0.835 76 L CB 0.461 42.623 42.059 0.173 0.000 1.215 76 L HN 0.450 nan 8.230 nan 0.000 0.425 77 K N 3.036 123.441 120.400 0.009 0.000 2.548 77 K HA 0.795 5.139 4.320 0.039 0.000 0.282 77 K C -1.360 175.235 176.600 -0.009 0.000 1.006 77 K CA -0.912 55.404 56.287 0.047 0.000 0.892 77 K CB 2.213 34.753 32.500 0.068 0.000 1.499 77 K HN 0.277 nan 8.250 nan 0.000 0.433 78 I N 1.053 121.641 120.570 0.030 0.000 2.533 78 I HA 0.334 4.528 4.170 0.039 0.000 0.290 78 I C -1.416 174.723 176.117 0.037 0.000 1.056 78 I CA -0.869 60.435 61.300 0.007 0.000 1.057 78 I CB 2.195 40.197 38.000 0.003 0.000 1.240 78 I HN 0.546 nan 8.210 nan 0.000 0.423 79 D N 6.888 127.291 120.400 0.005 0.000 2.375 79 D HA 0.563 5.226 4.640 0.039 0.000 0.247 79 D C -0.514 175.729 176.300 -0.095 0.000 1.061 79 D CA -0.109 53.887 54.000 -0.005 0.000 0.834 79 D CB 2.600 43.357 40.800 -0.073 0.000 1.247 79 D HN 0.283 nan 8.370 nan 0.000 0.489 80 I N 2.890 123.427 120.570 -0.055 0.000 2.354 80 I HA 0.373 4.566 4.170 0.039 0.000 0.286 80 I C -0.227 175.819 176.117 -0.118 0.000 1.007 80 I CA -0.598 60.660 61.300 -0.071 0.000 1.167 80 I CB 1.111 39.110 38.000 -0.001 0.000 1.320 80 I HN 0.109 nan 8.210 nan 0.000 0.458 81 I N 8.580 129.027 120.570 -0.204 0.000 2.420 81 I HA 0.345 4.538 4.170 0.039 0.000 0.282 81 I C -2.366 173.708 176.117 -0.071 0.000 1.019 81 I CA -1.881 59.283 61.300 -0.226 0.000 1.130 81 I CB 1.519 39.245 38.000 -0.456 0.000 1.262 81 I HN 0.276 nan 8.210 nan 0.000 0.454 82 P HA 0.199 nan 4.420 nan 0.000 0.282 82 P C -0.938 176.373 177.300 0.020 0.000 1.249 82 P CA -0.489 62.627 63.100 0.026 0.000 0.806 82 P CB 1.229 32.964 31.700 0.059 0.000 0.984 83 N N 2.991 121.694 118.700 0.005 0.000 2.653 83 N HA 0.223 4.986 4.740 0.039 0.000 0.261 83 N C -2.247 173.265 175.510 0.004 0.000 1.216 83 N CA -1.965 51.087 53.050 0.004 0.000 0.784 83 N CB 1.103 39.583 38.487 -0.012 0.000 1.327 83 N HN 0.006 nan 8.380 nan 0.000 0.539 84 P HA -0.101 nan 4.420 nan 0.000 0.218 84 P C 0.967 178.274 177.300 0.012 0.000 1.148 84 P CA 1.286 64.394 63.100 0.013 0.000 0.822 84 P CB 0.549 32.258 31.700 0.016 0.000 0.784 85 Q N -1.070 118.738 119.800 0.014 0.000 2.376 85 Q HA 0.011 4.375 4.340 0.039 0.000 0.206 85 Q C 1.685 177.696 176.000 0.019 0.000 0.921 85 Q CA 0.843 56.656 55.803 0.017 0.000 0.911 85 Q CB -0.178 28.570 28.738 0.018 0.000 1.032 85 Q HN 0.413 nan 8.270 nan 0.000 0.510 86 E N 0.740 120.947 120.200 0.013 0.000 2.371 86 E HA 0.011 4.385 4.350 0.039 0.000 0.194 86 E C 0.129 176.732 176.600 0.004 0.000 1.012 86 E CA -0.091 56.317 56.400 0.013 0.000 0.860 86 E CB 0.157 29.854 29.700 -0.005 0.000 0.811 86 E HN 0.196 nan 8.360 nan 0.000 0.502 87 R N 0.904 121.401 120.500 -0.005 0.000 3.531 87 R HA -0.119 4.244 4.340 0.039 0.000 0.280 87 R C -0.648 175.612 176.300 -0.067 0.000 1.130 87 R CA 0.966 57.059 56.100 -0.010 0.000 0.757 87 R CB -2.060 28.253 30.300 0.022 0.000 1.218 87 R HN 0.269 nan 8.270 nan 0.000 0.454 88 T N -2.422 112.070 114.554 -0.104 0.000 2.912 88 T HA 0.663 5.037 4.350 0.039 0.000 0.288 88 T C -0.519 174.122 174.700 -0.098 0.000 1.030 88 T CA -1.079 60.908 62.100 -0.187 0.000 1.020 88 T CB 2.331 71.025 68.868 -0.290 0.000 1.056 88 T HN 0.076 nan 8.240 nan 0.000 0.480 89 L N 2.212 123.379 121.223 -0.094 0.000 2.342 89 L HA 0.577 4.940 4.340 0.039 0.000 0.276 89 L C -0.461 176.380 176.870 -0.047 0.000 0.997 89 L CA -0.109 54.714 54.840 -0.029 0.000 0.838 89 L CB 1.564 43.652 42.059 0.049 0.000 1.224 89 L HN 0.953 nan 8.230 nan 0.000 0.416 90 T N 5.945 120.460 114.554 -0.065 0.000 2.795 90 T HA 0.555 4.929 4.350 0.039 0.000 0.282 90 T C -0.361 174.298 174.700 -0.069 0.000 0.980 90 T CA -0.455 61.603 62.100 -0.069 0.000 1.012 90 T CB 1.025 69.837 68.868 -0.094 0.000 0.936 90 T HN 0.322 nan 8.240 nan 0.000 0.457 91 L N 3.873 125.072 121.223 -0.040 0.000 2.294 91 L HA 0.509 4.873 4.340 0.039 0.000 0.283 91 L C -0.524 176.317 176.870 -0.048 0.000 1.015 91 L CA -0.901 53.912 54.840 -0.045 0.000 0.831 91 L CB 1.182 43.227 42.059 -0.023 0.000 1.217 91 L HN 0.395 nan 8.230 nan 0.000 0.420 92 V N 2.467 122.340 119.914 -0.069 0.000 2.370 92 V HA 0.324 4.467 4.120 0.039 0.000 0.283 92 V C -0.207 175.855 176.094 -0.053 0.000 1.023 92 V CA -0.602 61.663 62.300 -0.059 0.000 0.857 92 V CB 1.794 33.573 31.823 -0.074 0.000 0.985 92 V HN 0.852 nan 8.190 nan 0.000 0.443 93 D N 1.974 122.340 120.400 -0.057 0.000 2.350 93 D HA 0.516 5.179 4.640 0.039 0.000 0.238 93 D C 0.362 176.619 176.300 -0.072 0.000 0.989 93 D CA -0.480 53.474 54.000 -0.076 0.000 0.921 93 D CB 1.976 42.712 40.800 -0.107 0.000 1.297 93 D HN 0.491 nan 8.370 nan 0.000 0.490 94 T N -1.523 112.979 114.554 -0.087 0.000 3.258 94 T HA 0.511 4.885 4.350 0.039 0.000 0.259 94 T C 0.884 175.522 174.700 -0.103 0.000 0.963 94 T CA -0.544 61.511 62.100 -0.074 0.000 0.919 94 T CB -0.287 68.553 68.868 -0.046 0.000 1.110 94 T HN 0.510 nan 8.240 nan 0.000 0.550 95 G N 1.014 109.738 108.800 -0.125 0.000 2.485 95 G HA2 0.436 4.420 3.960 0.039 0.000 0.260 95 G HA3 0.436 4.420 3.960 0.039 0.000 0.260 95 G C 0.831 175.669 174.900 -0.104 0.000 1.459 95 G CA -0.659 44.361 45.100 -0.134 0.000 1.060 95 G HN 0.398 nan 8.290 nan 0.000 0.546 96 I N -0.125 120.389 120.570 -0.093 0.000 2.454 96 I HA 0.152 4.345 4.170 0.039 0.000 0.254 96 I C 1.498 177.565 176.117 -0.084 0.000 1.156 96 I CA 1.751 62.987 61.300 -0.107 0.000 1.433 96 I CB -0.504 37.471 38.000 -0.042 0.000 1.082 96 I HN 1.004 nan 8.210 nan 0.000 0.432 97 G N 0.639 109.422 108.800 -0.028 0.000 2.750 97 G HA2 -0.273 3.710 3.960 0.039 0.000 0.228 97 G HA3 -0.273 3.710 3.960 0.039 0.000 0.228 97 G C -0.391 174.573 174.900 0.107 0.000 1.367 97 G CA -0.053 45.061 45.100 0.022 0.000 0.871 97 G HN 0.259 nan 8.290 nan 0.000 0.560 98 M N 0.969 120.621 119.600 0.088 0.000 2.386 98 M HA 0.457 4.960 4.480 0.039 0.000 0.293 98 M C 0.724 177.043 176.300 0.030 0.000 1.120 98 M CA -0.332 54.976 55.300 0.014 0.000 0.909 98 M CB 2.576 35.116 32.600 -0.100 0.000 1.661 98 M HN 1.090 nan 8.290 nan 0.000 0.452 99 T N -1.552 112.951 114.554 -0.085 0.000 2.754 99 T HA 0.251 4.624 4.350 0.039 0.000 0.286 99 T C 0.965 175.577 174.700 -0.146 0.000 0.997 99 T CA -0.555 61.496 62.100 -0.081 0.000 0.982 99 T CB 1.184 69.930 68.868 -0.203 0.000 1.027 99 T HN 0.833 nan 8.240 nan 0.000 0.529 100 K N 0.359 120.606 120.400 -0.255 0.000 2.063 100 K HA -0.136 4.208 4.320 0.039 0.000 0.208 100 K C 2.433 178.855 176.600 -0.298 0.000 1.048 100 K CA 1.426 57.389 56.287 -0.540 0.000 0.928 100 K CB -0.910 31.217 32.500 -0.621 0.000 0.713 100 K HN 0.717 nan 8.250 nan 0.000 0.442 101 A N 1.341 124.040 122.820 -0.201 0.000 1.933 101 A HA -0.192 4.151 4.320 0.039 0.000 0.218 101 A C 1.661 179.149 177.584 -0.161 0.000 1.175 101 A CA 1.950 53.891 52.037 -0.159 0.000 0.628 101 A CB -0.531 18.397 19.000 -0.121 0.000 0.814 101 A HN 0.413 nan 8.150 nan 0.000 0.444 102 D N 0.225 120.521 120.400 -0.173 0.000 2.084 102 D HA -0.127 4.537 4.640 0.039 0.000 0.194 102 D C 1.983 178.160 176.300 -0.204 0.000 0.990 102 D CA 1.251 55.145 54.000 -0.177 0.000 0.826 102 D CB -0.432 40.257 40.800 -0.186 0.000 0.971 102 D HN 0.454 nan 8.370 nan 0.000 0.453 103 L N 0.290 121.386 121.223 -0.212 0.000 2.042 103 L HA -0.152 4.211 4.340 0.039 0.000 0.210 103 L C 2.484 179.252 176.870 -0.171 0.000 1.076 103 L CA 0.928 55.652 54.840 -0.194 0.000 0.749 103 L CB -0.259 41.763 42.059 -0.062 0.000 0.893 103 L HN 0.028 nan 8.230 nan 0.000 0.432 104 I N -1.277 119.188 120.570 -0.175 0.000 2.429 104 I HA -0.097 4.097 4.170 0.039 0.000 0.247 104 I C 1.907 177.946 176.117 -0.130 0.000 1.099 104 I CA 0.754 61.926 61.300 -0.214 0.000 1.422 104 I CB -0.074 37.645 38.000 -0.468 0.000 1.112 104 I HN 0.271 nan 8.210 nan 0.000 0.430 105 N N -0.064 118.562 118.700 -0.123 0.000 2.742 105 N HA 0.047 4.811 4.740 0.039 0.000 0.233 105 N C 1.460 176.936 175.510 -0.056 0.000 1.033 105 N CA 0.408 53.417 53.050 -0.069 0.000 0.993 105 N CB -0.405 38.041 38.487 -0.068 0.000 1.544 105 N HN 0.082 nan 8.380 nan 0.000 0.459 106 N N 1.898 120.550 118.700 -0.080 0.000 2.104 106 N HA -0.023 4.740 4.740 0.039 0.000 0.190 106 N C 1.922 177.391 175.510 -0.068 0.000 1.024 106 N CA 0.728 53.735 53.050 -0.071 0.000 0.853 106 N CB -0.412 38.023 38.487 -0.088 0.000 1.008 106 N HN 0.217 nan 8.380 nan 0.000 0.424 107 L N -0.078 121.085 121.223 -0.099 0.000 2.109 107 L HA 0.003 4.366 4.340 0.039 0.000 0.207 107 L C 2.338 179.186 176.870 -0.037 0.000 1.086 107 L CA 1.116 55.894 54.840 -0.105 0.000 0.760 107 L CB -0.770 41.167 42.059 -0.203 0.000 0.910 107 L HN 0.215 nan 8.230 nan 0.000 0.437 108 G N -0.915 107.882 108.800 -0.006 0.000 2.443 108 G HA2 -0.192 3.792 3.960 0.039 0.000 0.219 108 G HA3 -0.192 3.792 3.960 0.039 0.000 0.219 108 G C 1.559 176.492 174.900 0.056 0.000 1.131 108 G CA 1.101 46.243 45.100 0.070 0.000 0.775 108 G HN 0.253 nan 8.290 nan 0.000 0.547 109 T N 1.738 116.307 114.554 0.025 0.000 2.701 109 T HA -0.054 4.319 4.350 0.039 0.000 0.263 109 T C 2.389 177.101 174.700 0.020 0.000 1.040 109 T CA 0.864 62.976 62.100 0.021 0.000 1.147 109 T CB -0.080 68.791 68.868 0.004 0.000 0.865 109 T HN 0.095 nan 8.240 nan 0.000 0.426 110 I N 1.997 122.572 120.570 0.009 0.000 2.163 110 I HA -0.139 4.054 4.170 0.039 0.000 0.243 110 I C 2.962 179.099 176.117 0.033 0.000 1.085 110 I CA 1.328 62.635 61.300 0.012 0.000 1.347 110 I CB -1.702 36.293 38.000 -0.008 0.000 1.044 110 I HN 0.187 nan 8.210 nan 0.000 0.408 111 A N 0.509 123.357 122.820 0.047 0.000 2.076 111 A HA -0.216 4.128 4.320 0.039 0.000 0.220 111 A C 2.383 180.006 177.584 0.065 0.000 1.160 111 A CA 1.341 53.425 52.037 0.079 0.000 0.653 111 A CB -0.511 18.569 19.000 0.133 0.000 0.801 111 A HN 0.303 nan 8.150 nan 0.000 0.455 112 K N 0.559 120.990 120.400 0.052 0.000 1.991 112 K HA -0.173 4.170 4.320 0.039 0.000 0.212 112 K C 2.478 179.103 176.600 0.042 0.000 1.049 112 K CA 1.990 58.301 56.287 0.042 0.000 0.932 112 K CB -0.425 32.099 32.500 0.039 0.000 0.717 112 K HN 0.653 nan 8.250 nan 0.000 0.441 113 S N -0.400 115.329 115.700 0.048 0.000 2.383 113 S HA -0.111 4.383 4.470 0.039 0.000 0.229 113 S C 2.214 176.867 174.600 0.088 0.000 1.030 113 S CA 1.395 59.629 58.200 0.057 0.000 1.002 113 S CB -0.874 62.357 63.200 0.052 0.000 0.829 113 S HN 0.420 nan 8.310 nan 0.000 0.467 114 G N 1.618 110.480 108.800 0.104 0.000 2.421 114 G HA2 -0.135 3.848 3.960 0.039 0.000 0.216 114 G HA3 -0.135 3.848 3.960 0.039 0.000 0.216 114 G C 1.511 176.502 174.900 0.150 0.000 1.171 114 G CA 1.397 46.597 45.100 0.166 0.000 0.775 114 G HN 0.563 nan 8.290 nan 0.000 0.543 115 T N 0.417 115.025 114.554 0.090 0.000 2.759 115 T HA -0.114 4.259 4.350 0.039 0.000 0.269 115 T C 2.155 176.872 174.700 0.028 0.000 1.042 115 T CA 1.588 63.725 62.100 0.063 0.000 1.140 115 T CB -0.105 68.763 68.868 0.001 0.000 0.864 115 T HN 0.417 nan 8.240 nan 0.000 0.455 116 K N 1.168 121.580 120.400 0.020 0.000 1.991 116 K HA 0.038 4.381 4.320 0.039 0.000 0.207 116 K C 2.668 179.250 176.600 -0.030 0.000 1.045 116 K CA 1.119 57.400 56.287 -0.010 0.000 0.937 116 K CB -0.426 32.078 32.500 0.007 0.000 0.720 116 K HN 0.236 nan 8.250 nan 0.000 0.438 117 A N 1.129 123.966 122.820 0.028 0.000 1.917 117 A HA -0.219 4.124 4.320 0.039 0.000 0.219 117 A C 2.041 179.505 177.584 -0.200 0.000 1.182 117 A CA 1.727 53.795 52.037 0.051 0.000 0.633 117 A CB -0.952 18.207 19.000 0.266 0.000 0.819 117 A HN 0.570 nan 8.150 nan 0.000 0.448 118 F N 0.285 119.841 119.950 -0.656 0.000 2.102 118 F HA -0.186 4.362 4.527 0.034 0.000 0.298 118 F C 2.291 177.749 175.800 -0.570 0.000 1.105 118 F CA 1.867 59.159 58.000 -1.180 0.000 1.239 118 F CB -0.390 38.077 39.000 -0.888 0.000 0.991 118 F HN 0.107 nan 8.300 nan 0.000 0.474 119 M N 0.554 119.868 119.600 -0.477 0.000 2.073 119 M HA -0.245 4.259 4.480 0.039 0.000 0.258 119 M C 2.056 178.146 176.300 -0.351 0.000 1.070 119 M CA 1.871 56.902 55.300 -0.448 0.000 1.103 119 M CB -1.591 30.867 32.600 -0.237 0.000 1.321 119 M HN 0.287 nan 8.290 nan 0.000 0.405 120 E N 0.261 120.321 120.200 -0.233 0.000 2.118 120 E HA -0.147 4.226 4.350 0.039 0.000 0.195 120 E C 2.031 178.540 176.600 -0.153 0.000 0.992 120 E CA 1.373 57.684 56.400 -0.147 0.000 0.804 120 E CB -0.244 29.412 29.700 -0.074 0.000 0.741 120 E HN 0.556 nan 8.360 nan 0.000 0.458 121 A N 1.061 123.752 122.820 -0.216 0.000 1.968 121 A HA -0.060 4.284 4.320 0.039 0.000 0.217 121 A C 2.159 179.622 177.584 -0.202 0.000 1.169 121 A CA 0.635 52.587 52.037 -0.143 0.000 0.638 121 A CB -0.353 18.614 19.000 -0.056 0.000 0.812 121 A HN 0.087 nan 8.150 nan 0.000 0.446 122 L N -0.491 120.493 121.223 -0.398 0.000 1.988 122 L HA -0.134 4.230 4.340 0.039 0.000 0.207 122 L C 1.111 177.859 176.870 -0.203 0.000 1.071 122 L CA 0.577 55.201 54.840 -0.360 0.000 0.744 122 L CB -0.743 40.978 42.059 -0.563 0.000 0.893 122 L HN 0.439 nan 8.230 nan 0.000 0.433 123 Q N -0.573 119.111 119.800 -0.194 0.000 2.333 123 Q HA 0.085 4.449 4.340 0.039 0.000 0.299 123 Q C 0.901 176.848 176.000 -0.089 0.000 1.067 123 Q CA 0.749 56.482 55.803 -0.117 0.000 0.943 123 Q CB 0.263 28.936 28.738 -0.109 0.000 1.233 123 Q HN 0.412 nan 8.270 nan 0.000 0.401 124 A N 1.804 124.593 122.820 -0.052 0.000 3.383 124 A HA -0.167 4.177 4.320 0.039 0.000 0.264 124 A C 1.141 178.716 177.584 -0.015 0.000 1.154 124 A CA 1.054 53.074 52.037 -0.027 0.000 1.179 124 A CB -2.336 16.651 19.000 -0.022 0.000 1.133 124 A HN 1.837 nan 8.150 nan 0.000 0.933 125 G N -2.361 106.423 108.800 -0.027 0.000 2.149 125 G HA2 0.260 4.244 3.960 0.039 0.000 0.235 125 G HA3 0.260 4.244 3.960 0.039 0.000 0.235 125 G C 0.827 175.738 174.900 0.018 0.000 1.018 125 G CA 1.092 46.190 45.100 -0.003 0.000 0.728 125 G HN 2.497 nan 8.290 nan 0.000 0.508 126 A N -0.108 122.717 122.820 0.008 0.000 2.287 126 A HA 0.658 5.002 4.320 0.039 0.000 0.273 126 A C 0.578 178.181 177.584 0.032 0.000 1.091 126 A CA 0.382 52.452 52.037 0.055 0.000 0.817 126 A CB 0.550 19.614 19.000 0.107 0.000 1.069 126 A HN 0.843 nan 8.150 nan 0.000 0.492 127 D N -0.583 119.873 120.400 0.094 0.000 2.449 127 D HA 0.325 4.988 4.640 0.039 0.000 0.250 127 D C 0.664 177.001 176.300 0.062 0.000 1.050 127 D CA -0.584 53.459 54.000 0.072 0.000 1.024 127 D CB 0.966 41.873 40.800 0.179 0.000 1.218 127 D HN 0.269 nan 8.370 nan 0.000 0.566 128 I N 0.457 120.906 120.570 -0.203 0.000 2.394 128 I HA -0.260 3.934 4.170 0.039 0.000 0.251 128 I C 2.448 178.537 176.117 -0.046 0.000 1.136 128 I CA 1.425 62.589 61.300 -0.227 0.000 1.425 128 I CB -0.214 37.246 38.000 -0.899 0.000 1.079 128 I HN 0.463 nan 8.210 nan 0.000 0.425 129 S N 0.337 116.068 115.700 0.051 0.000 2.442 129 S HA -0.175 4.318 4.470 0.039 0.000 0.236 129 S C 1.806 176.458 174.600 0.086 0.000 1.007 129 S CA 0.993 59.262 58.200 0.115 0.000 0.965 129 S CB -0.509 62.803 63.200 0.186 0.000 0.773 129 S HN 0.409 nan 8.310 nan 0.000 0.504 130 M N 0.735 120.431 119.600 0.161 0.000 2.618 130 M HA 0.344 4.847 4.480 0.039 0.000 0.240 130 M C 1.715 178.141 176.300 0.209 0.000 1.123 130 M CA 0.220 55.649 55.300 0.215 0.000 1.060 130 M CB -0.457 32.349 32.600 0.344 0.000 1.535 130 M HN 0.372 nan 8.290 nan 0.000 0.507 131 I N 0.177 120.724 120.570 -0.037 0.000 2.300 131 I HA -0.285 3.909 4.170 0.039 0.000 0.252 131 I C 2.064 178.055 176.117 -0.209 0.000 1.119 131 I CA 1.798 62.776 61.300 -0.537 0.000 1.384 131 I CB -0.180 37.504 38.000 -0.527 0.000 1.062 131 I HN 0.363 nan 8.210 nan 0.000 0.426 132 G N -0.751 107.990 108.800 -0.098 0.000 2.448 132 G HA2 -0.224 3.759 3.960 0.039 0.000 0.218 132 G HA3 -0.224 3.759 3.960 0.039 0.000 0.218 132 G C 1.460 176.294 174.900 -0.110 0.000 1.135 132 G CA 0.320 45.369 45.100 -0.085 0.000 0.784 132 G HN 0.498 nan 8.290 nan 0.000 0.543 133 Q N -0.847 118.837 119.800 -0.194 0.000 2.515 133 Q HA 0.093 4.456 4.340 0.039 0.000 0.212 133 Q C 0.624 176.252 176.000 -0.619 0.000 0.970 133 Q CA 0.450 55.991 55.803 -0.437 0.000 0.941 133 Q CB -0.039 28.327 28.738 -0.619 0.000 0.998 133 Q HN 0.651 nan 8.270 nan 0.000 0.518 134 F N -2.055 117.840 119.950 -0.090 0.000 2.729 134 F HA 0.333 4.882 4.527 0.037 0.000 0.315 134 F C 1.261 177.024 175.800 -0.060 0.000 1.102 134 F CA 0.051 58.017 58.000 -0.057 0.000 1.204 134 F CB 1.040 40.014 39.000 -0.044 0.000 1.052 134 F HN -0.017 nan 8.300 nan 0.000 0.551 135 G N 1.074 109.900 108.800 0.043 0.000 2.153 135 G HA2 -0.294 3.690 3.960 0.039 0.000 0.252 135 G HA3 -0.294 3.690 3.960 0.039 0.000 0.252 135 G C 0.551 175.480 174.900 0.048 0.000 0.994 135 G CA 0.614 45.727 45.100 0.022 0.000 0.698 135 G HN 0.571 nan 8.290 nan 0.000 0.521 136 V N -2.375 117.568 119.914 0.048 0.000 3.085 136 V HA 0.663 4.806 4.120 0.039 0.000 0.345 136 V C 2.011 178.159 176.094 0.091 0.000 1.397 136 V CA 0.964 63.338 62.300 0.124 0.000 1.165 136 V CB 0.028 31.924 31.823 0.122 0.000 1.153 136 V HN 0.663 nan 8.190 nan 0.000 0.495 137 G N 0.642 109.449 108.800 0.011 0.000 2.450 137 G HA2 -0.285 3.698 3.960 0.039 0.000 0.220 137 G HA3 -0.285 3.698 3.960 0.039 0.000 0.220 137 G C 1.161 176.066 174.900 0.009 0.000 1.130 137 G CA 1.167 46.254 45.100 -0.021 0.000 0.760 137 G HN 0.556 nan 8.290 nan 0.000 0.557 138 F N 1.190 121.050 119.950 -0.151 0.000 2.087 138 F HA -0.214 4.336 4.527 0.038 0.000 0.299 138 F C 2.209 177.890 175.800 -0.198 0.000 1.100 138 F CA 1.343 59.187 58.000 -0.259 0.000 1.226 138 F CB -0.404 38.309 39.000 -0.478 0.000 0.983 138 F HN 0.230 nan 8.300 nan 0.000 0.479 139 Y N 0.493 120.751 120.300 -0.069 0.000 2.639 139 Y HA -0.093 4.479 4.550 0.037 0.000 0.297 139 Y C 2.735 178.620 175.900 -0.025 0.000 1.151 139 Y CA 0.878 58.946 58.100 -0.053 0.000 1.335 139 Y CB -1.170 37.297 38.460 0.012 0.000 0.994 139 Y HN 0.242 nan 8.280 nan 0.000 0.548 140 S N -0.690 115.023 115.700 0.022 0.000 2.474 140 S HA -0.136 4.358 4.470 0.039 0.000 0.235 140 S C 2.268 176.856 174.600 -0.021 0.000 0.997 140 S CA 0.513 58.727 58.200 0.023 0.000 0.949 140 S CB -0.478 62.728 63.200 0.010 0.000 0.766 140 S HN 0.370 nan 8.310 nan 0.000 0.517 141 A N 1.125 123.836 122.820 -0.182 0.000 1.948 141 A HA -0.082 4.262 4.320 0.039 0.000 0.220 141 A C 1.808 179.133 177.584 -0.433 0.000 1.177 141 A CA 1.510 53.325 52.037 -0.369 0.000 0.636 141 A CB -1.247 17.354 19.000 -0.666 0.000 0.815 141 A HN 0.682 nan 8.150 nan 0.000 0.449 142 Y N 0.013 120.230 120.300 -0.138 0.000 2.632 142 Y HA 0.049 4.622 4.550 0.038 0.000 0.301 142 Y C 1.875 177.739 175.900 -0.060 0.000 1.172 142 Y CA 0.403 58.460 58.100 -0.070 0.000 1.328 142 Y CB -0.455 38.002 38.460 -0.006 0.000 1.016 142 Y HN 0.216 nan 8.280 nan 0.000 0.529 143 L N -0.712 120.520 121.223 0.014 0.000 2.083 143 L HA -0.183 4.180 4.340 0.039 0.000 0.209 143 L C 2.009 178.835 176.870 -0.075 0.000 1.083 143 L CA 1.533 56.379 54.840 0.008 0.000 0.752 143 L CB -0.406 41.681 42.059 0.047 0.000 0.899 143 L HN 0.312 nan 8.230 nan 0.000 0.433 144 V N -5.186 114.578 119.914 -0.250 0.000 3.572 144 V HA 0.455 4.598 4.120 0.039 0.000 0.260 144 V C 0.770 176.706 176.094 -0.264 0.000 1.324 144 V CA 0.045 62.152 62.300 -0.320 0.000 1.068 144 V CB 0.055 31.438 31.823 -0.733 0.000 0.837 144 V HN 0.102 nan 8.190 nan 0.000 0.450 145 A N 1.650 124.289 122.820 -0.302 0.000 2.304 145 A HA 0.640 4.983 4.320 0.039 0.000 0.323 145 A C 0.976 178.503 177.584 -0.095 0.000 1.195 145 A CA 0.164 52.058 52.037 -0.238 0.000 0.826 145 A CB 0.938 19.720 19.000 -0.364 0.000 1.184 145 A HN 0.590 nan 8.150 nan 0.000 0.496 146 E N 1.962 122.169 120.200 0.012 0.000 2.216 146 E HA 0.008 4.381 4.350 0.039 0.000 0.192 146 E C 0.504 177.193 176.600 0.148 0.000 0.988 146 E CA 0.870 57.328 56.400 0.098 0.000 0.834 146 E CB 0.118 29.863 29.700 0.075 0.000 0.772 146 E HN 0.495 nan 8.360 nan 0.000 0.479 147 K N 0.605 121.065 120.400 0.099 0.000 2.525 147 K HA 0.393 4.737 4.320 0.039 0.000 0.254 147 K C -1.940 174.728 176.600 0.112 0.000 0.934 147 K CA -0.720 55.635 56.287 0.112 0.000 0.802 147 K CB 2.620 35.098 32.500 -0.036 0.000 1.295 147 K HN -0.036 nan 8.250 nan 0.000 0.433 148 V N 3.951 123.972 119.914 0.178 0.000 2.487 148 V HA 0.456 4.599 4.120 0.039 0.000 0.298 148 V C -0.797 175.553 176.094 0.427 0.000 1.028 148 V CA -0.854 61.592 62.300 0.243 0.000 0.860 148 V CB 1.699 33.602 31.823 0.134 0.000 0.991 148 V HN 0.549 nan 8.190 nan 0.000 0.427 149 V N 5.471 125.621 119.914 0.393 0.000 2.448 149 V HA 0.515 4.658 4.120 0.039 0.000 0.295 149 V C -0.339 175.985 176.094 0.383 0.000 1.025 149 V CA -0.598 61.934 62.300 0.386 0.000 0.859 149 V CB 2.085 34.081 31.823 0.289 0.000 0.988 149 V HN 0.595 nan 8.190 nan 0.000 0.431 150 V N 6.138 126.331 119.914 0.465 0.000 2.350 150 V HA 0.469 4.612 4.120 0.039 0.000 0.285 150 V C -0.393 175.839 176.094 0.229 0.000 1.014 150 V CA -0.496 61.980 62.300 0.294 0.000 0.831 150 V CB 1.579 33.508 31.823 0.177 0.000 1.000 150 V HN 0.584 nan 8.190 nan 0.000 0.433 151 I N 4.195 124.851 120.570 0.144 0.000 2.336 151 I HA 0.576 4.770 4.170 0.039 0.000 0.292 151 I C 0.294 176.455 176.117 0.074 0.000 0.991 151 I CA 0.158 61.525 61.300 0.113 0.000 1.227 151 I CB 1.253 39.302 38.000 0.081 0.000 1.366 151 I HN 0.614 nan 8.210 nan 0.000 0.466 152 T N 5.429 120.035 114.554 0.087 0.000 2.883 152 T HA 0.659 5.033 4.350 0.039 0.000 0.301 152 T C -1.187 173.561 174.700 0.080 0.000 1.158 152 T CA -0.644 61.494 62.100 0.063 0.000 1.007 152 T CB 1.814 70.706 68.868 0.039 0.000 1.186 152 T HN 0.567 nan 8.240 nan 0.000 0.499 153 K N 2.339 122.776 120.400 0.063 0.000 2.619 153 K HA 0.382 4.725 4.320 0.039 0.000 0.251 153 K C -1.702 174.947 176.600 0.081 0.000 0.987 153 K CA -0.694 55.632 56.287 0.065 0.000 0.844 153 K CB 0.746 33.256 32.500 0.017 0.000 1.237 153 K HN 0.715 nan 8.250 nan 0.000 0.447 154 H N 3.521 122.607 119.070 0.027 0.000 2.499 154 H HA 0.344 4.923 4.556 0.039 0.000 0.340 154 H C 0.192 175.529 175.328 0.016 0.000 1.148 154 H CA -0.288 55.769 56.048 0.015 0.000 1.215 154 H CB 1.576 31.351 29.762 0.022 0.000 1.529 154 H HN 0.672 nan 8.280 nan 0.000 0.510 155 N N 1.635 120.227 118.700 -0.180 0.000 2.137 155 N HA -0.184 4.579 4.740 0.039 0.000 0.190 155 N C 0.903 176.487 175.510 0.124 0.000 1.017 155 N CA 1.566 54.594 53.050 -0.037 0.000 0.859 155 N CB -0.094 38.319 38.487 -0.123 0.000 1.002 155 N HN 0.671 nan 8.380 nan 0.000 0.428 156 D N -0.977 119.625 120.400 0.337 0.000 2.328 156 D HA 0.048 4.712 4.640 0.039 0.000 0.226 156 D C -0.141 176.247 176.300 0.146 0.000 1.066 156 D CA 0.174 54.298 54.000 0.206 0.000 0.861 156 D CB 0.086 40.993 40.800 0.178 0.000 0.912 156 D HN -0.032 nan 8.370 nan 0.000 0.521 157 D N -0.373 120.126 120.400 0.165 0.000 2.610 157 D HA 0.248 4.911 4.640 0.039 0.000 0.271 157 D C -0.675 175.678 176.300 0.088 0.000 1.174 157 D CA -0.572 53.517 54.000 0.149 0.000 0.949 157 D CB 1.844 42.768 40.800 0.205 0.000 1.430 157 D HN -0.067 nan 8.370 nan 0.000 0.467 158 E N 0.201 120.414 120.200 0.022 0.000 2.371 158 E HA 0.168 4.542 4.350 0.039 0.000 0.257 158 E C -0.135 176.266 176.600 -0.331 0.000 1.134 158 E CA -0.378 55.900 56.400 -0.204 0.000 0.919 158 E CB 0.878 30.339 29.700 -0.398 0.000 1.025 158 E HN 0.217 nan 8.360 nan 0.000 0.438 159 Q N 1.097 120.708 119.800 -0.315 0.000 2.337 159 Q HA 0.066 4.429 4.340 0.039 0.000 0.270 159 Q C -1.534 174.170 176.000 -0.495 0.000 1.002 159 Q CA 0.493 56.144 55.803 -0.253 0.000 0.888 159 Q CB 0.353 29.000 28.738 -0.150 0.000 1.222 159 Q HN 0.362 nan 8.270 nan 0.000 0.400 160 Y N 0.416 120.721 120.300 0.009 0.000 2.545 160 Y HA 0.611 5.185 4.550 0.039 0.000 0.348 160 Y C -0.447 175.495 175.900 0.070 0.000 1.002 160 Y CA -0.972 57.147 58.100 0.032 0.000 1.039 160 Y CB 2.188 40.683 38.460 0.059 0.000 1.271 160 Y HN 0.656 nan 8.280 nan 0.000 0.467 161 A N 2.271 125.258 122.820 0.279 0.000 2.267 161 A HA 0.456 4.800 4.320 0.039 0.000 0.315 161 A C -1.648 176.128 177.584 0.320 0.000 1.297 161 A CA -0.505 51.682 52.037 0.249 0.000 0.865 161 A CB 0.006 19.103 19.000 0.162 0.000 1.165 161 A HN 0.825 nan 8.150 nan 0.000 0.513 162 W N 2.665 124.052 121.300 0.145 0.000 2.417 162 W HA 0.601 5.285 4.660 0.040 0.000 0.317 162 W C -0.106 176.527 176.519 0.189 0.000 1.121 162 W CA -0.161 57.280 57.345 0.160 0.000 1.208 162 W CB 0.753 30.261 29.460 0.080 0.000 1.253 162 W HN 0.725 nan 8.180 nan 0.000 0.533 163 E N 4.443 124.428 120.200 -0.359 0.000 2.321 163 E HA 0.466 4.839 4.350 0.039 0.000 0.278 163 E C -1.843 174.347 176.600 -0.684 0.000 0.902 163 E CA -0.652 55.546 56.400 -0.337 0.000 0.758 163 E CB 2.029 31.687 29.700 -0.070 0.000 1.213 163 E HN 0.277 nan 8.360 nan 0.000 0.426 164 S N 2.021 117.465 115.700 -0.427 0.000 2.543 164 S HA 0.350 4.844 4.470 0.039 0.000 0.271 164 S C -0.849 173.900 174.600 0.249 0.000 1.148 164 S CA -0.542 57.619 58.200 -0.065 0.000 0.914 164 S CB 1.721 64.987 63.200 0.110 0.000 1.096 164 S HN 0.366 nan 8.310 nan 0.000 0.471 165 S N 2.922 118.735 115.700 0.187 0.000 2.561 165 S HA 0.622 5.116 4.470 0.039 0.000 0.245 165 S C 0.875 175.584 174.600 0.181 0.000 1.001 165 S CA 0.218 58.553 58.200 0.223 0.000 1.002 165 S CB -0.261 63.003 63.200 0.105 0.000 0.805 165 S HN 1.526 nan 8.310 nan 0.000 0.458 166 A N 1.310 124.219 122.820 0.149 0.000 5.581 166 A HA 0.069 4.413 4.320 0.039 0.000 0.286 166 A C 1.474 179.132 177.584 0.123 0.000 2.048 166 A CA 0.611 52.678 52.037 0.049 0.000 0.715 166 A CB -1.903 17.012 19.000 -0.141 0.000 1.192 166 A HN 1.774 nan 8.150 nan 0.000 0.364 167 G N -1.868 106.971 108.800 0.066 0.000 2.166 167 G HA2 0.310 4.293 3.960 0.039 0.000 0.260 167 G HA3 0.310 4.293 3.960 0.039 0.000 0.260 167 G C 1.394 176.353 174.900 0.099 0.000 0.986 167 G CA 1.157 46.296 45.100 0.065 0.000 0.683 167 G HN 3.178 nan 8.290 nan 0.000 0.527 168 G N -2.174 106.746 108.800 0.199 0.000 2.176 168 G HA2 0.197 4.181 3.960 0.039 0.000 0.232 168 G HA3 0.197 4.181 3.960 0.039 0.000 0.232 168 G C 0.505 175.580 174.900 0.292 0.000 0.986 168 G CA 1.314 46.580 45.100 0.276 0.000 0.643 168 G HN 2.538 nan 8.290 nan 0.000 0.522 169 S N -0.445 115.366 115.700 0.185 0.000 2.599 169 S HA 0.919 5.413 4.470 0.039 0.000 0.287 169 S C -0.595 173.882 174.600 -0.206 0.000 1.105 169 S CA -0.296 57.814 58.200 -0.150 0.000 0.899 169 S CB 2.591 65.693 63.200 -0.163 0.000 1.100 169 S HN 1.663 nan 8.310 nan 0.000 0.482 170 F N -0.830 118.784 119.950 -0.560 0.000 2.620 170 F HA 0.903 5.454 4.527 0.040 0.000 0.320 170 F C -0.469 175.143 175.800 -0.313 0.000 1.069 170 F CA -0.730 56.949 58.000 -0.535 0.000 0.953 170 F CB 1.426 39.969 39.000 -0.761 0.000 1.322 170 F HN 0.786 nan 8.300 nan 0.000 0.479 171 T N -0.409 114.045 114.554 -0.167 0.000 2.887 171 T HA 0.807 5.181 4.350 0.039 0.000 0.288 171 T C -1.420 173.352 174.700 0.120 0.000 1.021 171 T CA -0.805 61.252 62.100 -0.072 0.000 1.000 171 T CB 1.625 70.427 68.868 -0.110 0.000 1.034 171 T HN 0.742 nan 8.240 nan 0.000 0.467 172 V N 2.835 122.899 119.914 0.250 0.000 2.638 172 V HA 0.781 4.925 4.120 0.039 0.000 0.306 172 V C -0.361 175.873 176.094 0.233 0.000 1.052 172 V CA -1.017 61.458 62.300 0.292 0.000 0.885 172 V CB 1.758 33.785 31.823 0.341 0.000 0.999 172 V HN 1.174 nan 8.190 nan 0.000 0.424 173 R N 3.436 124.085 120.500 0.248 0.000 2.740 173 R HA 0.895 5.259 4.340 0.039 0.000 0.273 173 R C -0.519 175.958 176.300 0.295 0.000 0.998 173 R CA -0.716 55.518 56.100 0.224 0.000 0.900 173 R CB 1.862 32.233 30.300 0.119 0.000 1.223 173 R HN 0.763 nan 8.270 nan 0.000 0.466 174 A N 1.336 124.256 122.820 0.166 0.000 2.520 174 A HA 0.116 4.460 4.320 0.039 0.000 0.245 174 A C -0.583 176.821 177.584 -0.300 0.000 1.072 174 A CA 0.286 52.209 52.037 -0.190 0.000 0.761 174 A CB -0.080 18.759 19.000 -0.268 0.000 1.004 174 A HN 0.752 nan 8.150 nan 0.000 0.499 175 D N 0.810 120.992 120.400 -0.362 0.000 2.392 175 D HA 0.290 4.954 4.640 0.039 0.000 0.228 175 D C 0.188 176.297 176.300 -0.319 0.000 1.074 175 D CA -0.259 53.605 54.000 -0.227 0.000 0.838 175 D CB 0.329 41.088 40.800 -0.067 0.000 1.067 175 D HN 0.520 nan 8.370 nan 0.000 0.511 176 H N 2.918 121.981 119.070 -0.012 0.000 2.524 176 H HA 0.287 4.866 4.556 0.039 0.000 0.299 176 H C 1.125 176.453 175.328 -0.001 0.000 1.074 176 H CA -0.216 55.823 56.048 -0.015 0.000 1.115 176 H CB 0.311 30.067 29.762 -0.011 0.000 1.522 176 H HN 0.447 nan 8.280 nan 0.000 0.543 177 G N 0.322 109.165 108.800 0.072 0.000 2.486 177 G HA2 -0.001 3.983 3.960 0.039 0.000 0.272 177 G HA3 -0.001 3.983 3.960 0.039 0.000 0.272 177 G C 0.266 175.193 174.900 0.044 0.000 1.426 177 G CA -0.556 44.578 45.100 0.057 0.000 1.058 177 G HN 0.195 nan 8.290 nan 0.000 0.531 178 E N 1.112 121.333 120.200 0.036 0.000 2.480 178 E HA 0.069 4.442 4.350 0.039 0.000 0.258 178 E C -1.944 174.669 176.600 0.020 0.000 0.984 178 E CA -0.844 55.573 56.400 0.028 0.000 0.930 178 E CB 0.659 30.375 29.700 0.026 0.000 0.936 178 E HN 0.056 nan 8.360 nan 0.000 0.466 179 P HA -0.042 nan 4.420 nan 0.000 0.265 179 P C 0.734 178.038 177.300 0.007 0.000 1.193 179 P CA 0.381 63.486 63.100 0.008 0.000 0.765 179 P CB 0.299 32.004 31.700 0.009 0.000 0.823 180 I N -0.734 119.837 120.570 0.002 0.000 3.860 180 I HA 0.254 4.447 4.170 0.039 0.000 0.319 180 I C 1.289 177.404 176.117 -0.003 0.000 1.279 180 I CA 0.543 61.844 61.300 0.002 0.000 1.220 180 I CB -0.452 37.549 38.000 0.001 0.000 1.027 180 I HN 0.554 nan 8.210 nan 0.000 0.428 181 G N 2.184 110.981 108.800 -0.005 0.000 3.757 181 G HA2 -0.305 3.678 3.960 0.039 0.000 0.215 181 G HA3 -0.305 3.678 3.960 0.039 0.000 0.215 181 G C 0.426 175.315 174.900 -0.017 0.000 1.411 181 G CA 0.364 45.459 45.100 -0.009 0.000 0.896 181 G HN 0.659 nan 8.290 nan 0.000 0.581 182 R N -0.026 120.460 120.500 -0.023 0.000 2.644 182 R HA 0.546 4.909 4.340 0.039 0.000 0.257 182 R C 0.130 176.407 176.300 -0.039 0.000 1.082 182 R CA 0.712 56.789 56.100 -0.038 0.000 0.927 182 R CB 0.812 31.076 30.300 -0.060 0.000 1.258 182 R HN 2.321 nan 8.270 nan 0.000 0.459 183 G N 0.878 109.655 108.800 -0.038 0.000 2.297 183 G HA2 -0.026 3.957 3.960 0.039 0.000 0.209 183 G HA3 -0.026 3.957 3.960 0.039 0.000 0.209 183 G C -1.478 173.405 174.900 -0.028 0.000 1.267 183 G CA -0.324 44.750 45.100 -0.044 0.000 1.127 183 G HN 0.607 nan 8.290 nan 0.000 0.498 184 T N 0.532 115.064 114.554 -0.037 0.000 2.971 184 T HA 0.605 4.978 4.350 0.039 0.000 0.304 184 T C -0.733 173.954 174.700 -0.022 0.000 1.038 184 T CA -0.577 61.504 62.100 -0.031 0.000 1.007 184 T CB 1.988 70.820 68.868 -0.059 0.000 1.055 184 T HN 0.610 nan 8.240 nan 0.000 0.451 185 K N 2.604 123.005 120.400 0.001 0.000 2.367 185 K HA 0.601 4.945 4.320 0.039 0.000 0.263 185 K C -0.979 175.645 176.600 0.039 0.000 1.000 185 K CA -0.546 55.746 56.287 0.009 0.000 0.891 185 K CB 0.998 33.508 32.500 0.018 0.000 1.117 185 K HN 0.343 nan 8.250 nan 0.000 0.443 186 V N 6.559 126.493 119.914 0.034 0.000 2.348 186 V HA 0.312 4.455 4.120 0.039 0.000 0.270 186 V C -0.073 176.051 176.094 0.050 0.000 1.037 186 V CA -0.624 61.721 62.300 0.075 0.000 0.872 186 V CB 0.715 32.589 31.823 0.086 0.000 1.002 186 V HN 0.630 nan 8.190 nan 0.000 0.464 187 I N 6.477 127.096 120.570 0.082 0.000 2.307 187 I HA 0.357 4.550 4.170 0.039 0.000 0.289 187 I C -0.309 175.822 176.117 0.023 0.000 1.021 187 I CA -0.234 61.079 61.300 0.022 0.000 1.224 187 I CB 1.012 39.039 38.000 0.046 0.000 1.376 187 I HN 0.374 nan 8.210 nan 0.000 0.470 188 L N 6.280 127.457 121.223 -0.077 0.000 2.255 188 L HA 0.335 4.698 4.340 0.039 0.000 0.289 188 L C 0.146 176.919 176.870 -0.161 0.000 1.046 188 L CA -0.438 54.336 54.840 -0.110 0.000 0.816 188 L CB 0.014 41.970 42.059 -0.171 0.000 1.197 188 L HN 0.513 nan 8.230 nan 0.000 0.427 189 H N 5.483 124.512 119.070 -0.069 0.000 2.911 189 H HA 0.300 4.879 4.556 0.039 0.000 0.273 189 H C -0.133 175.156 175.328 -0.066 0.000 1.157 189 H CA -0.400 55.624 56.048 -0.040 0.000 1.402 189 H CB 0.817 30.575 29.762 -0.007 0.000 1.463 189 H HN 0.444 nan 8.280 nan 0.000 0.475 190 L N 2.836 124.053 121.223 -0.010 0.000 2.436 190 L HA 0.185 4.548 4.340 0.039 0.000 0.265 190 L C 0.935 177.806 176.870 0.002 0.000 1.168 190 L CA -0.426 54.388 54.840 -0.043 0.000 0.815 190 L CB 0.762 42.794 42.059 -0.044 0.000 1.109 190 L HN 0.376 nan 8.230 nan 0.000 0.462 191 K N 1.256 121.651 120.400 -0.009 0.000 2.295 191 K HA 0.006 4.350 4.320 0.039 0.000 0.270 191 K C 0.899 177.513 176.600 0.023 0.000 1.011 191 K CA -0.189 56.108 56.287 0.016 0.000 0.953 191 K CB 0.865 33.375 32.500 0.016 0.000 0.956 191 K HN 0.556 nan 8.250 nan 0.000 0.477 192 E N 1.506 121.723 120.200 0.029 0.000 2.136 192 E HA -0.276 4.097 4.350 0.039 0.000 0.202 192 E C 1.036 177.650 176.600 0.023 0.000 1.019 192 E CA 2.047 58.463 56.400 0.026 0.000 0.819 192 E CB 0.121 29.837 29.700 0.027 0.000 0.739 192 E HN 0.606 nan 8.360 nan 0.000 0.458 193 D N -0.849 119.568 120.400 0.028 0.000 2.340 193 D HA -0.089 4.574 4.640 0.039 0.000 0.220 193 D C 0.826 177.142 176.300 0.027 0.000 1.039 193 D CA 0.313 54.329 54.000 0.027 0.000 0.866 193 D CB 0.154 40.975 40.800 0.036 0.000 0.913 193 D HN 0.041 nan 8.370 nan 0.000 0.523 194 Q N 0.254 120.077 119.800 0.038 0.000 2.186 194 Q HA 0.126 4.489 4.340 0.039 0.000 0.241 194 Q C 1.138 177.184 176.000 0.077 0.000 0.849 194 Q CA 0.162 56.015 55.803 0.085 0.000 1.053 194 Q CB 0.409 29.206 28.738 0.098 0.000 1.146 194 Q HN 0.480 nan 8.270 nan 0.000 0.475 195 T N -2.996 111.564 114.554 0.010 0.000 3.085 195 T HA -0.118 4.255 4.350 0.039 0.000 0.263 195 T C 1.427 176.096 174.700 -0.051 0.000 1.127 195 T CA 0.873 62.973 62.100 0.001 0.000 1.103 195 T CB 0.050 68.917 68.868 -0.003 0.000 0.921 195 T HN 0.503 nan 8.240 nan 0.000 0.510 196 E N 0.563 120.666 120.200 -0.161 0.000 2.219 196 E HA -0.255 4.119 4.350 0.039 0.000 0.198 196 E C 1.144 177.558 176.600 -0.311 0.000 0.998 196 E CA 1.220 57.449 56.400 -0.284 0.000 0.818 196 E CB -0.759 28.684 29.700 -0.430 0.000 0.741 196 E HN 0.658 nan 8.360 nan 0.000 0.477 197 Y N 0.748 121.080 120.300 0.053 0.000 2.583 197 Y HA 0.151 4.723 4.550 0.036 0.000 0.293 197 Y C 1.833 177.771 175.900 0.063 0.000 1.157 197 Y CA 0.333 58.489 58.100 0.093 0.000 1.315 197 Y CB 0.014 38.569 38.460 0.158 0.000 1.021 197 Y HN 0.021 nan 8.280 nan 0.000 0.536 198 L N -0.312 120.980 121.223 0.116 0.000 2.599 198 L HA 0.027 4.390 4.340 0.039 0.000 0.230 198 L C 0.278 177.181 176.870 0.054 0.000 1.141 198 L CA 0.534 55.418 54.840 0.073 0.000 0.877 198 L CB -0.054 42.028 42.059 0.038 0.000 1.009 198 L HN 0.068 nan 8.230 nan 0.000 0.447 199 E N 0.212 120.438 120.200 0.044 0.000 2.151 199 E HA 0.025 4.398 4.350 0.039 0.000 0.275 199 E C 0.722 177.351 176.600 0.048 0.000 0.936 199 E CA -0.222 56.196 56.400 0.029 0.000 0.777 199 E CB 1.355 31.053 29.700 -0.003 0.000 1.108 199 E HN 0.001 nan 8.360 nan 0.000 0.401 200 E N 4.714 124.943 120.200 0.049 0.000 2.150 200 E HA -0.207 4.166 4.350 0.039 0.000 0.193 200 E C 1.718 178.343 176.600 0.041 0.000 0.985 200 E CA 0.882 57.316 56.400 0.057 0.000 0.814 200 E CB 0.185 29.920 29.700 0.059 0.000 0.752 200 E HN 0.532 nan 8.360 nan 0.000 0.466 201 R N 0.558 121.073 120.500 0.025 0.000 2.120 201 R HA -0.153 4.211 4.340 0.039 0.000 0.234 201 R C 2.284 178.591 176.300 0.012 0.000 1.123 201 R CA 1.479 57.587 56.100 0.013 0.000 0.975 201 R CB -0.208 30.093 30.300 0.003 0.000 0.866 201 R HN -0.064 nan 8.270 nan 0.000 0.446 202 R N 0.623 121.131 120.500 0.013 0.000 2.075 202 R HA 0.011 4.375 4.340 0.039 0.000 0.226 202 R C 2.110 178.459 176.300 0.081 0.000 1.114 202 R CA 1.533 57.641 56.100 0.015 0.000 0.972 202 R CB -0.721 29.546 30.300 -0.056 0.000 0.869 202 R HN 0.126 nan 8.270 nan 0.000 0.437 203 V N 1.377 121.357 119.914 0.110 0.000 2.295 203 V HA -0.241 3.902 4.120 0.039 0.000 0.246 203 V C 2.375 178.508 176.094 0.064 0.000 1.049 203 V CA 2.222 64.597 62.300 0.125 0.000 1.024 203 V CB -0.555 31.340 31.823 0.121 0.000 0.648 203 V HN 0.409 nan 8.190 nan 0.000 0.447 204 K N 0.249 120.675 120.400 0.043 0.000 2.063 204 K HA -0.286 4.057 4.320 0.039 0.000 0.208 204 K C 2.237 178.838 176.600 0.001 0.000 1.048 204 K CA 2.196 58.493 56.287 0.016 0.000 0.928 204 K CB -0.240 32.267 32.500 0.011 0.000 0.713 204 K HN 0.616 nan 8.250 nan 0.000 0.442 205 E N 0.023 120.229 120.200 0.010 0.000 2.085 205 E HA -0.186 4.187 4.350 0.039 0.000 0.194 205 E C 1.752 178.351 176.600 -0.001 0.000 0.994 205 E CA 1.683 58.081 56.400 -0.002 0.000 0.801 205 E CB 0.073 29.776 29.700 0.005 0.000 0.743 205 E HN 0.205 nan 8.360 nan 0.000 0.453 206 V N 0.683 120.625 119.914 0.046 0.000 2.358 206 V HA -0.205 3.938 4.120 0.039 0.000 0.246 206 V C 2.513 178.630 176.094 0.038 0.000 1.047 206 V CA 1.333 63.681 62.300 0.078 0.000 1.035 206 V CB -0.295 31.602 31.823 0.122 0.000 0.658 206 V HN 0.202 nan 8.190 nan 0.000 0.452 207 V N -0.304 119.608 119.914 -0.003 0.000 2.392 207 V HA -0.270 3.873 4.120 0.039 0.000 0.249 207 V C 2.589 178.640 176.094 -0.071 0.000 1.059 207 V CA 1.906 64.188 62.300 -0.030 0.000 1.051 207 V CB -0.718 31.087 31.823 -0.030 0.000 0.658 207 V HN 0.463 nan 8.190 nan 0.000 0.455 208 K N 0.270 120.617 120.400 -0.088 0.000 2.057 208 K HA -0.170 4.173 4.320 0.039 0.000 0.206 208 K C 2.281 178.767 176.600 -0.190 0.000 1.050 208 K CA 1.447 57.650 56.287 -0.139 0.000 0.935 208 K CB -0.209 32.225 32.500 -0.110 0.000 0.715 208 K HN 0.435 nan 8.250 nan 0.000 0.439 209 K N -0.414 119.853 120.400 -0.221 0.000 2.217 209 K HA -0.140 4.204 4.320 0.039 0.000 0.202 209 K C 1.337 177.627 176.600 -0.517 0.000 1.051 209 K CA 1.239 57.292 56.287 -0.390 0.000 0.952 209 K CB 0.169 32.371 32.500 -0.497 0.000 0.736 209 K HN 0.253 nan 8.250 nan 0.000 0.453 210 H N -1.872 117.157 119.070 -0.069 0.000 2.735 210 H HA 0.223 4.794 4.556 0.026 0.000 0.250 210 H C 0.509 175.798 175.328 -0.064 0.000 0.948 210 H CA 0.273 56.286 56.048 -0.057 0.000 1.137 210 H CB 1.117 30.842 29.762 -0.062 0.000 1.440 210 H HN 0.013 nan 8.280 nan 0.000 0.444 211 S N 1.894 117.601 115.700 0.012 0.000 2.711 211 S HA 0.025 4.518 4.470 0.039 0.000 0.247 211 S C 1.616 176.162 174.600 -0.090 0.000 1.079 211 S CA -0.326 57.866 58.200 -0.014 0.000 1.050 211 S CB 0.664 63.859 63.200 -0.009 0.000 0.885 211 S HN 0.441 nan 8.310 nan 0.000 0.498 212 Q N 0.273 119.931 119.800 -0.238 0.000 2.369 212 Q HA 0.050 4.413 4.340 0.039 0.000 0.206 212 Q C 0.170 175.877 176.000 -0.488 0.000 0.963 212 Q CA 1.296 56.837 55.803 -0.438 0.000 0.894 212 Q CB -0.404 27.919 28.738 -0.690 0.000 0.965 212 Q HN 0.513 nan 8.270 nan 0.000 0.475 213 F N 0.948 120.900 119.950 0.002 0.000 2.668 213 F HA 0.359 4.903 4.527 0.028 0.000 0.301 213 F C 0.270 176.069 175.800 -0.002 0.000 1.106 213 F CA -1.362 56.635 58.000 -0.005 0.000 1.289 213 F CB 0.465 39.459 39.000 -0.009 0.000 1.006 213 F HN -0.053 nan 8.300 nan 0.000 0.535 214 I N 0.981 121.628 120.570 0.130 0.000 2.741 214 I HA -0.022 4.171 4.170 0.039 0.000 0.288 214 I C 1.542 177.708 176.117 0.082 0.000 1.192 214 I CA 0.463 61.835 61.300 0.120 0.000 1.426 214 I CB 0.070 38.138 38.000 0.113 0.000 1.367 214 I HN 0.269 nan 8.210 nan 0.000 0.563 215 G N 6.944 115.744 108.800 -0.000 0.000 3.474 215 G HA2 0.171 4.154 3.960 0.039 0.000 0.269 215 G HA3 0.171 4.154 3.960 0.039 0.000 0.269 215 G C -0.312 174.231 174.900 -0.596 0.000 1.339 215 G CA 0.054 45.014 45.100 -0.234 0.000 1.258 215 G HN 0.530 nan 8.290 nan 0.000 0.560 216 Y N -0.717 119.600 120.300 0.028 0.000 2.513 216 Y HA 0.364 4.936 4.550 0.037 0.000 0.340 216 Y C -2.201 173.712 175.900 0.021 0.000 1.055 216 Y CA -2.592 55.521 58.100 0.021 0.000 1.020 216 Y CB 2.249 40.718 38.460 0.015 0.000 1.301 216 Y HN -0.062 nan 8.280 nan 0.000 0.453 217 P HA 0.151 nan 4.420 nan 0.000 0.266 217 P C -0.539 176.824 177.300 0.105 0.000 1.215 217 P CA 0.612 63.774 63.100 0.103 0.000 0.763 217 P CB 0.588 32.338 31.700 0.084 0.000 0.806 218 I N 3.306 123.923 120.570 0.080 0.000 2.330 218 I HA 0.142 4.335 4.170 0.039 0.000 0.286 218 I C 0.465 176.627 176.117 0.075 0.000 1.025 218 I CA -0.296 61.047 61.300 0.071 0.000 1.197 218 I CB 1.002 39.031 38.000 0.048 0.000 1.358 218 I HN 0.136 nan 8.210 nan 0.000 0.467 219 T N 7.658 122.279 114.554 0.112 0.000 2.743 219 T HA 0.445 4.818 4.350 0.039 0.000 0.293 219 T C 0.114 174.942 174.700 0.213 0.000 0.945 219 T CA -0.351 61.836 62.100 0.145 0.000 1.030 219 T CB 0.548 69.526 68.868 0.182 0.000 0.912 219 T HN 0.305 nan 8.240 nan 0.000 0.483 220 L N 4.545 125.863 121.223 0.158 0.000 2.270 220 L HA 0.409 4.773 4.340 0.039 0.000 0.286 220 L C -0.259 176.749 176.870 0.231 0.000 1.059 220 L CA -1.125 53.819 54.840 0.173 0.000 0.839 220 L CB -0.193 41.919 42.059 0.089 0.000 1.221 220 L HN 0.531 nan 8.230 nan 0.000 0.431 221 Y N 2.669 122.977 120.300 0.013 0.000 2.426 221 Y HA 0.192 4.764 4.550 0.038 0.000 0.344 221 Y C 0.243 176.151 175.900 0.013 0.000 1.256 221 Y CA -0.404 57.703 58.100 0.012 0.000 1.451 221 Y CB 0.514 38.982 38.460 0.012 0.000 1.342 221 Y HN 0.354 nan 8.280 nan 0.000 0.600 222 L N 2.036 123.343 121.223 0.140 0.000 2.317 222 L HA 0.416 4.779 4.340 0.039 0.000 0.281 222 L C -0.684 176.238 176.870 0.086 0.000 1.024 222 L CA -1.182 53.708 54.840 0.083 0.000 0.810 222 L CB 1.019 43.097 42.059 0.033 0.000 1.240 222 L HN 0.583 nan 8.230 nan 0.000 0.427 223 E N 3.180 123.420 120.200 0.067 0.000 2.502 223 E HA -0.033 4.341 4.350 0.039 0.000 0.261 223 E C 0.340 176.965 176.600 0.041 0.000 0.974 223 E CA 0.578 57.009 56.400 0.053 0.000 0.936 223 E CB 0.251 29.974 29.700 0.038 0.000 0.926 223 E HN 0.426 nan 8.360 nan 0.000 0.459 224 K N 2.027 122.451 120.400 0.039 0.000 2.366 224 K HA -0.100 4.244 4.320 0.039 0.000 0.198 224 K C 1.530 178.143 176.600 0.021 0.000 1.044 224 K CA 0.308 56.612 56.287 0.028 0.000 0.973 224 K CB 0.187 32.705 32.500 0.030 0.000 0.767 224 K HN 0.464 nan 8.250 nan 0.000 0.475 225 E N 1.150 121.363 120.200 0.022 0.000 2.005 225 E HA -0.165 4.209 4.350 0.039 0.000 0.198 225 E C 0.729 177.336 176.600 0.013 0.000 1.010 225 E CA 1.546 57.956 56.400 0.017 0.000 0.825 225 E CB 0.292 30.002 29.700 0.017 0.000 0.769 225 E HN 0.245 nan 8.360 nan 0.000 0.456 226 R N 0.000 120.507 120.500 0.012 0.000 2.786 226 R HA 0.000 4.363 4.340 0.039 0.000 0.208 226 R CA 0.000 nan 56.100 nan 0.000 0.921 226 R CB 0.000 nan 30.300 nan 0.000 0.687 226 R HN 0.000 nan 8.270 nan 0.000 0.535