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 3ft5_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TXEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVE 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 0.000 176.617 176.600 0.029 0.000 1.382 16 E CA 0.000 56.411 56.400 0.018 0.000 0.976 16 E CB 0.000 29.715 29.700 0.026 0.000 0.812 17 V N 4.057 123.972 119.914 0.002 0.000 2.347 17 V HA 0.323 4.443 4.120 -0.001 0.000 0.280 17 V C -0.062 175.997 176.094 -0.059 0.000 1.021 17 V CA -0.500 61.799 62.300 -0.001 0.000 0.847 17 V CB 1.423 33.237 31.823 -0.014 0.000 0.990 17 V HN 0.540 nan 8.190 nan 0.000 0.444 18 E N 2.595 122.761 120.200 -0.058 0.000 2.216 18 E HA 0.505 4.854 4.350 -0.001 0.000 0.279 18 E C -0.582 175.787 176.600 -0.386 0.000 0.997 18 E CA -0.445 55.801 56.400 -0.256 0.000 0.817 18 E CB 1.612 31.159 29.700 -0.255 0.000 1.096 18 E HN 0.624 nan 8.360 nan 0.000 0.393 19 T N 3.034 117.232 114.554 -0.593 0.000 2.797 19 T HA 0.487 4.837 4.350 -0.001 0.000 0.279 19 T C -0.857 173.314 174.700 -0.880 0.000 0.991 19 T CA -0.543 61.228 62.100 -0.548 0.000 0.979 19 T CB 0.298 68.961 68.868 -0.342 0.000 0.943 19 T HN 0.202 nan 8.240 nan 0.000 0.444 20 F N 1.122 120.603 119.950 -0.781 0.000 2.546 20 F HA 0.688 5.214 4.527 -0.001 0.000 0.320 20 F C 0.459 175.775 175.800 -0.807 0.000 1.076 20 F CA -1.344 56.135 58.000 -0.869 0.000 0.928 20 F CB 1.327 39.483 39.000 -1.408 0.000 1.189 20 F HN 0.606 nan 8.300 nan 0.000 0.465 21 A N 2.476 125.160 122.820 -0.227 0.000 2.366 21 A HA 0.521 4.840 4.320 -0.001 0.000 0.272 21 A C -0.639 176.987 177.584 0.071 0.000 1.135 21 A CA -0.374 51.608 52.037 -0.090 0.000 0.804 21 A CB -0.253 18.748 19.000 0.002 0.000 1.064 21 A HN 0.624 nan 8.150 nan 0.000 0.499 22 F N 1.143 121.256 119.950 0.273 0.000 2.563 22 F HA 0.049 4.575 4.527 -0.001 0.000 0.363 22 F C 1.452 177.362 175.800 0.183 0.000 1.123 22 F CA 0.706 58.905 58.000 0.332 0.000 1.307 22 F CB 0.618 39.761 39.000 0.239 0.000 1.115 22 F HN 0.631 nan 8.300 nan 0.000 0.592 23 Q N 1.680 121.702 119.800 0.369 0.000 2.369 23 Q HA 0.043 4.382 4.340 -0.001 0.000 0.295 23 Q C 1.160 177.253 176.000 0.156 0.000 1.075 23 Q CA 0.262 56.187 55.803 0.204 0.000 0.941 23 Q CB 0.741 29.568 28.738 0.149 0.000 1.260 23 Q HN 0.838 nan 8.270 nan 0.000 0.417 24 A N 2.963 125.841 122.820 0.096 0.000 1.917 24 A HA -0.294 4.025 4.320 -0.001 0.000 0.219 24 A C 1.661 179.255 177.584 0.016 0.000 1.182 24 A CA 2.121 54.192 52.037 0.057 0.000 0.633 24 A CB -0.389 18.633 19.000 0.036 0.000 0.819 24 A HN 0.848 nan 8.150 nan 0.000 0.448 25 E N -0.370 119.831 120.200 0.003 0.000 2.106 25 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 25 E C 1.708 178.253 176.600 -0.091 0.000 0.984 25 E CA 1.125 57.503 56.400 -0.037 0.000 0.806 25 E CB -0.341 29.340 29.700 -0.030 0.000 0.750 25 E HN 0.584 nan 8.360 nan 0.000 0.458 26 I N 0.961 121.472 120.570 -0.097 0.000 2.252 26 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 26 I C 2.171 178.091 176.117 -0.329 0.000 1.102 26 I CA 1.228 62.367 61.300 -0.268 0.000 1.385 26 I CB -1.039 36.838 38.000 -0.205 0.000 1.064 26 I HN 0.069 nan 8.210 nan 0.000 0.414 27 A N -0.364 122.362 122.820 -0.157 0.000 1.902 27 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 27 A C 2.276 179.772 177.584 -0.146 0.000 1.181 27 A CA 1.673 53.619 52.037 -0.151 0.000 0.623 27 A CB -0.672 18.353 19.000 0.041 0.000 0.818 27 A HN 0.509 nan 8.150 nan 0.000 0.443 28 Q N -1.134 118.605 119.800 -0.102 0.000 2.079 28 Q HA -0.130 4.210 4.340 -0.001 0.000 0.200 28 Q C 2.093 178.028 176.000 -0.109 0.000 0.974 28 Q CA 1.375 57.127 55.803 -0.086 0.000 0.840 28 Q CB -0.347 28.352 28.738 -0.065 0.000 0.898 28 Q HN 0.606 nan 8.270 nan 0.000 0.430 29 L N 0.389 121.526 121.223 -0.143 0.000 2.013 29 L HA -0.219 4.120 4.340 -0.001 0.000 0.212 29 L C 2.053 178.845 176.870 -0.130 0.000 1.073 29 L CA 1.888 56.652 54.840 -0.127 0.000 0.753 29 L CB -0.314 41.631 42.059 -0.190 0.000 0.890 29 L HN 0.250 nan 8.230 nan 0.000 0.432 30 M N -1.594 117.864 119.600 -0.237 0.000 2.175 30 M HA -0.180 4.299 4.480 -0.001 0.000 0.264 30 M C 2.501 178.718 176.300 -0.138 0.000 1.063 30 M CA 1.821 56.980 55.300 -0.235 0.000 1.119 30 M CB -0.478 31.848 32.600 -0.455 0.000 1.377 30 M HN 0.430 nan 8.290 nan 0.000 0.415 31 S N 0.854 116.483 115.700 -0.119 0.000 2.382 31 S HA -0.116 4.354 4.470 -0.001 0.000 0.228 31 S C 1.806 176.388 174.600 -0.031 0.000 1.027 31 S CA 0.986 59.150 58.200 -0.060 0.000 0.991 31 S CB -0.245 62.925 63.200 -0.049 0.000 0.823 31 S HN 0.478 nan 8.310 nan 0.000 0.469 32 L N 0.807 122.006 121.223 -0.039 0.000 2.017 32 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 32 L C 2.177 179.051 176.870 0.007 0.000 1.073 32 L CA 1.659 56.485 54.840 -0.024 0.000 0.745 32 L CB -0.373 41.655 42.059 -0.051 0.000 0.894 32 L HN 0.367 nan 8.230 nan 0.000 0.432 33 I N -0.054 120.531 120.570 0.024 0.000 2.264 33 I HA -0.359 3.810 4.170 -0.001 0.000 0.248 33 I C 2.312 178.468 176.117 0.065 0.000 1.111 33 I CA 1.624 62.958 61.300 0.057 0.000 1.382 33 I CB -0.213 37.843 38.000 0.093 0.000 1.060 33 I HN 0.297 nan 8.210 nan 0.000 0.418 34 I N 0.213 120.815 120.570 0.054 0.000 2.500 34 I HA -0.201 3.968 4.170 -0.001 0.000 0.252 34 I C 1.512 177.670 176.117 0.069 0.000 1.142 34 I CA 1.540 62.882 61.300 0.069 0.000 1.451 34 I CB -0.230 37.804 38.000 0.057 0.000 1.093 34 I HN 0.277 nan 8.210 nan 0.000 0.430 35 N N -1.208 117.526 118.700 0.058 0.000 2.273 35 N HA 0.053 4.793 4.740 -0.001 0.000 0.192 35 N C 0.102 175.669 175.510 0.095 0.000 1.132 35 N CA -0.017 53.075 53.050 0.069 0.000 0.887 35 N CB 0.603 39.118 38.487 0.047 0.000 1.048 35 N HN 0.035 nan 8.380 nan 0.000 0.490 36 T N 1.163 115.771 114.554 0.090 0.000 2.870 36 T HA 0.029 4.378 4.350 -0.001 0.000 0.300 36 T C -0.386 174.434 174.700 0.200 0.000 0.989 36 T CA -0.158 62.017 62.100 0.126 0.000 1.139 36 T CB 0.223 69.138 68.868 0.078 0.000 0.920 36 T HN 0.049 nan 8.240 nan 0.000 0.537 37 F N 4.911 124.922 119.950 0.103 0.000 2.506 37 F HA 0.389 4.916 4.527 -0.001 0.000 0.371 37 F C -0.498 175.424 175.800 0.204 0.000 1.078 37 F CA -0.542 57.529 58.000 0.119 0.000 1.195 37 F CB 0.074 39.120 39.000 0.077 0.000 1.099 37 F HN 0.581 nan 8.300 nan 0.000 0.548 38 Y N 4.894 124.862 120.300 -0.553 0.000 2.265 38 Y HA 0.176 4.725 4.550 -0.002 0.000 0.325 38 Y C 0.035 175.704 175.900 -0.384 0.000 1.190 38 Y CA -0.581 57.313 58.100 -0.343 0.000 1.224 38 Y CB 0.766 39.172 38.460 -0.091 0.000 1.200 38 Y HN 0.537 nan 8.280 nan 0.000 0.421 39 S N 2.767 117.991 115.700 -0.792 0.000 2.428 39 S HA -0.126 4.343 4.470 -0.001 0.000 0.230 39 S C 0.980 175.356 174.600 -0.373 0.000 1.014 39 S CA 1.108 58.993 58.200 -0.524 0.000 0.957 39 S CB -0.168 62.804 63.200 -0.380 0.000 0.784 39 S HN 0.638 nan 8.310 nan 0.000 0.499 40 N N 1.886 120.200 118.700 -0.643 0.000 3.111 40 N HA 0.106 4.845 4.740 -0.001 0.000 0.302 40 N C 0.667 176.174 175.510 -0.006 0.000 1.317 40 N CA 0.012 52.869 53.050 -0.323 0.000 1.151 40 N CB -0.220 38.014 38.487 -0.422 0.000 1.456 40 N HN 0.241 nan 8.380 nan 0.000 0.547 41 K N -0.051 120.393 120.400 0.074 0.000 2.280 41 K HA -0.177 4.143 4.320 -0.001 0.000 0.202 41 K C 1.411 178.136 176.600 0.208 0.000 1.047 41 K CA 1.171 57.562 56.287 0.173 0.000 0.942 41 K CB 0.116 32.691 32.500 0.125 0.000 0.739 41 K HN 0.612 nan 8.250 nan 0.000 0.457 42 E N 1.525 121.845 120.200 0.201 0.000 2.331 42 E HA -0.208 4.142 4.350 -0.001 0.000 0.199 42 E C 1.712 178.207 176.600 -0.175 0.000 1.008 42 E CA 1.149 57.621 56.400 0.120 0.000 0.843 42 E CB -0.656 29.182 29.700 0.230 0.000 0.761 42 E HN 0.478 nan 8.360 nan 0.000 0.507 43 I N 0.026 120.523 120.570 -0.121 0.000 2.700 43 I HA -0.132 4.037 4.170 -0.001 0.000 0.261 43 I C 2.267 178.219 176.117 -0.275 0.000 1.219 43 I CA 0.743 61.869 61.300 -0.289 0.000 1.463 43 I CB -1.024 36.874 38.000 -0.170 0.000 1.092 43 I HN 0.166 nan 8.210 nan 0.000 0.452 44 F N 0.917 120.744 119.950 -0.206 0.000 2.154 44 F HA -0.192 4.335 4.527 -0.000 0.000 0.301 44 F C 1.942 177.617 175.800 -0.209 0.000 1.087 44 F CA 1.597 59.464 58.000 -0.222 0.000 1.274 44 F CB -1.100 37.734 39.000 -0.276 0.000 1.009 44 F HN 0.205 nan 8.300 nan 0.000 0.485 45 L N 1.012 121.359 121.223 -1.461 0.000 2.131 45 L HA 0.047 4.386 4.340 -0.001 0.000 0.206 45 L C 2.783 179.364 176.870 -0.481 0.000 1.087 45 L CA 1.540 55.721 54.840 -1.098 0.000 0.767 45 L CB -0.909 40.427 42.059 -1.204 0.000 0.917 45 L HN 0.279 nan 8.230 nan 0.000 0.441 46 R N -0.506 119.744 120.500 -0.415 0.000 2.083 46 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 46 R C 1.958 178.150 176.300 -0.180 0.000 1.137 46 R CA 1.720 57.679 56.100 -0.235 0.000 0.951 46 R CB -0.202 29.947 30.300 -0.252 0.000 0.851 46 R HN 0.373 nan 8.270 nan 0.000 0.434 47 E N 0.862 120.946 120.200 -0.195 0.000 2.077 47 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 47 E C 2.151 178.692 176.600 -0.098 0.000 0.989 47 E CA 1.123 57.444 56.400 -0.131 0.000 0.800 47 E CB -0.254 29.375 29.700 -0.119 0.000 0.746 47 E HN 0.449 nan 8.360 nan 0.000 0.452 48 L N 0.254 121.411 121.223 -0.110 0.000 2.109 48 L HA -0.069 4.271 4.340 -0.001 0.000 0.207 48 L C 2.532 179.364 176.870 -0.063 0.000 1.086 48 L CA 0.650 55.451 54.840 -0.065 0.000 0.760 48 L CB -0.325 41.703 42.059 -0.051 0.000 0.910 48 L HN 0.066 nan 8.230 nan 0.000 0.437 49 I N -0.723 119.796 120.570 -0.085 0.000 2.315 49 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 49 I C 2.849 178.945 176.117 -0.035 0.000 1.117 49 I CA 1.372 62.638 61.300 -0.057 0.000 1.404 49 I CB -0.214 37.750 38.000 -0.060 0.000 1.071 49 I HN 0.248 nan 8.210 nan 0.000 0.419 50 S N 1.226 116.900 115.700 -0.044 0.000 2.383 50 S HA -0.182 4.287 4.470 -0.001 0.000 0.227 50 S C 1.874 176.455 174.600 -0.032 0.000 1.026 50 S CA 1.608 59.792 58.200 -0.027 0.000 0.981 50 S CB -0.299 62.877 63.200 -0.040 0.000 0.818 50 S HN 0.385 nan 8.310 nan 0.000 0.472 51 N N 1.539 120.213 118.700 -0.043 0.000 2.104 51 N HA -0.023 4.717 4.740 -0.001 0.000 0.190 51 N C 1.976 177.448 175.510 -0.062 0.000 1.024 51 N CA 1.599 54.620 53.050 -0.047 0.000 0.853 51 N CB -0.909 37.557 38.487 -0.034 0.000 1.008 51 N HN 0.406 nan 8.380 nan 0.000 0.424 52 S N -0.048 115.614 115.700 -0.064 0.000 2.368 52 S HA -0.100 4.369 4.470 -0.001 0.000 0.224 52 S C 2.086 176.609 174.600 -0.129 0.000 1.029 52 S CA 1.054 59.197 58.200 -0.095 0.000 0.988 52 S CB -0.411 62.741 63.200 -0.081 0.000 0.838 52 S HN 0.392 nan 8.310 nan 0.000 0.462 53 S N 1.529 117.191 115.700 -0.064 0.000 2.365 53 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 53 S C 1.498 176.090 174.600 -0.012 0.000 1.039 53 S CA 1.724 59.920 58.200 -0.006 0.000 1.033 53 S CB -0.676 62.597 63.200 0.122 0.000 0.887 53 S HN 0.417 nan 8.310 nan 0.000 0.447 54 D N 1.344 121.734 120.400 -0.016 0.000 2.123 54 D HA -0.059 4.580 4.640 -0.001 0.000 0.196 54 D C 2.173 178.443 176.300 -0.050 0.000 0.992 54 D CA 1.385 55.373 54.000 -0.021 0.000 0.833 54 D CB -0.702 40.078 40.800 -0.033 0.000 0.954 54 D HN 0.515 nan 8.370 nan 0.000 0.455 55 A N 0.273 123.041 122.820 -0.088 0.000 1.969 55 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 55 A C 2.365 179.863 177.584 -0.144 0.000 1.169 55 A CA 0.760 52.735 52.037 -0.104 0.000 0.635 55 A CB -0.602 18.328 19.000 -0.116 0.000 0.810 55 A HN 0.192 nan 8.150 nan 0.000 0.445 56 L N -0.627 120.448 121.223 -0.246 0.000 2.044 56 L HA -0.149 4.190 4.340 -0.001 0.000 0.205 56 L C 2.104 178.890 176.870 -0.140 0.000 1.075 56 L CA 1.262 55.870 54.840 -0.387 0.000 0.747 56 L CB -0.609 40.802 42.059 -1.080 0.000 0.903 56 L HN 0.251 nan 8.230 nan 0.000 0.435 57 D N 0.254 120.660 120.400 0.010 0.000 2.133 57 D HA -0.256 4.383 4.640 -0.001 0.000 0.195 57 D C 2.058 178.415 176.300 0.095 0.000 0.997 57 D CA 1.409 55.493 54.000 0.141 0.000 0.840 57 D CB -0.083 40.787 40.800 0.116 0.000 0.947 57 D HN 0.232 nan 8.370 nan 0.000 0.452 58 K N 0.077 120.498 120.400 0.034 0.000 2.026 58 K HA -0.135 4.184 4.320 -0.001 0.000 0.208 58 K C 2.117 178.752 176.600 0.058 0.000 1.048 58 K CA 0.785 57.101 56.287 0.048 0.000 0.929 58 K CB -0.228 32.276 32.500 0.008 0.000 0.713 58 K HN 0.024 nan 8.250 nan 0.000 0.439 59 I N 1.247 121.814 120.570 -0.005 0.000 2.439 59 I HA -0.144 4.025 4.170 -0.001 0.000 0.251 59 I C 2.318 178.441 176.117 0.009 0.000 1.139 59 I CA 1.072 62.356 61.300 -0.027 0.000 1.438 59 I CB -0.202 37.744 38.000 -0.089 0.000 1.085 59 I HN 0.151 nan 8.210 nan 0.000 0.427 60 R N -0.876 119.653 120.500 0.049 0.000 2.066 60 R HA -0.253 4.086 4.340 -0.001 0.000 0.232 60 R C 2.449 178.799 176.300 0.084 0.000 1.131 60 R CA 1.887 58.033 56.100 0.077 0.000 0.955 60 R CB -0.688 29.698 30.300 0.143 0.000 0.851 60 R HN 0.421 nan 8.270 nan 0.000 0.432 61 Y N 1.869 122.178 120.300 0.015 0.000 2.128 61 Y HA -0.232 4.317 4.550 -0.002 0.000 0.284 61 Y C 1.921 177.822 175.900 0.002 0.000 1.154 61 Y CA 2.138 60.244 58.100 0.010 0.000 1.149 61 Y CB -0.079 38.387 38.460 0.010 0.000 0.976 61 Y HN 0.206 nan 8.280 nan 0.000 0.505 62 E N -0.668 119.556 120.200 0.040 0.000 2.085 62 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 62 E C 2.292 178.834 176.600 -0.097 0.000 0.994 62 E CA 1.664 58.040 56.400 -0.039 0.000 0.801 62 E CB -0.344 29.366 29.700 0.016 0.000 0.743 62 E HN 0.586 nan 8.360 nan 0.000 0.453 63 S N 0.905 116.563 115.700 -0.070 0.000 2.474 63 S HA -0.062 4.408 4.470 -0.001 0.000 0.235 63 S C 2.044 176.589 174.600 -0.092 0.000 0.997 63 S CA 0.421 58.581 58.200 -0.066 0.000 0.949 63 S CB -0.381 62.796 63.200 -0.039 0.000 0.766 63 S HN 0.170 nan 8.310 nan 0.000 0.517 64 L N 1.706 122.839 121.223 -0.150 0.000 2.083 64 L HA -0.072 4.267 4.340 -0.001 0.000 0.209 64 L C 2.921 179.700 176.870 -0.151 0.000 1.083 64 L CA 1.687 56.430 54.840 -0.162 0.000 0.752 64 L CB -0.998 40.913 42.059 -0.246 0.000 0.899 64 L HN 0.641 nan 8.230 nan 0.000 0.433 65 T N -5.839 108.610 114.554 -0.175 0.000 2.990 65 T HA 0.035 4.385 4.350 -0.001 0.000 0.250 65 T C 0.403 175.056 174.700 -0.078 0.000 1.041 65 T CA -0.140 61.887 62.100 -0.122 0.000 1.010 65 T CB 0.276 69.065 68.868 -0.132 0.000 1.003 65 T HN 0.025 nan 8.240 nan 0.000 0.499 66 D N 2.030 122.386 120.400 -0.073 0.000 2.363 66 D HA 0.330 4.969 4.640 -0.001 0.000 0.258 66 D C -2.068 174.207 176.300 -0.043 0.000 1.259 66 D CA -2.456 51.516 54.000 -0.047 0.000 0.921 66 D CB 1.870 42.648 40.800 -0.036 0.000 1.201 66 D HN -0.085 nan 8.370 nan 0.000 0.524 67 P HA -0.167 nan 4.420 nan 0.000 0.221 67 P C 1.334 178.617 177.300 -0.027 0.000 1.145 67 P CA 0.809 63.890 63.100 -0.032 0.000 0.795 67 P CB 0.094 31.778 31.700 -0.026 0.000 0.775 68 S N 0.312 115.997 115.700 -0.024 0.000 2.419 68 S HA -0.158 4.311 4.470 -0.001 0.000 0.235 68 S C 1.884 176.468 174.600 -0.026 0.000 1.019 68 S CA 1.017 59.205 58.200 -0.020 0.000 0.982 68 S CB -1.028 62.163 63.200 -0.015 0.000 0.789 68 S HN 0.132 nan 8.310 nan 0.000 0.490 69 K N 0.784 121.165 120.400 -0.032 0.000 2.362 69 K HA 0.057 4.376 4.320 -0.001 0.000 0.202 69 K C 1.245 177.814 176.600 -0.052 0.000 1.045 69 K CA 1.134 57.395 56.287 -0.044 0.000 0.936 69 K CB -0.396 32.075 32.500 -0.049 0.000 0.747 69 K HN 0.470 nan 8.250 nan 0.000 0.467 70 L N 0.253 121.452 121.223 -0.040 0.000 2.667 70 L HA 0.027 4.366 4.340 -0.001 0.000 0.232 70 L C 0.763 177.616 176.870 -0.029 0.000 1.138 70 L CA -0.223 54.594 54.840 -0.038 0.000 0.921 70 L CB 0.127 42.169 42.059 -0.029 0.000 1.180 70 L HN 0.031 nan 8.230 nan 0.000 0.487 71 D N 0.471 120.855 120.400 -0.026 0.000 2.182 71 D HA -0.157 4.482 4.640 -0.001 0.000 0.201 71 D C 2.146 178.434 176.300 -0.020 0.000 0.986 71 D CA 1.699 55.688 54.000 -0.018 0.000 0.847 71 D CB 0.099 40.890 40.800 -0.015 0.000 0.942 71 D HN 0.339 nan 8.370 nan 0.000 0.467 72 S N -0.713 114.969 115.700 -0.029 0.000 2.607 72 S HA 0.320 4.790 4.470 -0.001 0.000 0.224 72 S C 1.015 175.595 174.600 -0.034 0.000 0.969 72 S CA 0.225 58.407 58.200 -0.031 0.000 0.927 72 S CB 0.366 63.540 63.200 -0.044 0.000 0.772 72 S HN 0.289 nan 8.310 nan 0.000 0.533 73 G N 0.563 109.344 108.800 -0.032 0.000 2.380 73 G HA2 0.116 4.075 3.960 -0.001 0.000 0.250 73 G HA3 0.116 4.075 3.960 -0.001 0.000 0.250 73 G C -0.183 174.697 174.900 -0.034 0.000 1.578 73 G CA -0.822 44.261 45.100 -0.029 0.000 0.974 73 G HN 0.056 nan 8.290 nan 0.000 0.680 74 K N 0.166 120.559 120.400 -0.012 0.000 2.186 74 K HA 0.058 4.377 4.320 -0.001 0.000 0.202 74 K C 0.984 177.585 176.600 0.001 0.000 1.052 74 K CA 0.346 56.630 56.287 -0.005 0.000 0.965 74 K CB 0.400 32.905 32.500 0.008 0.000 0.746 74 K HN 0.558 nan 8.250 nan 0.000 0.457 75 E N 1.585 121.791 120.200 0.010 0.000 2.316 75 E HA 0.104 4.453 4.350 -0.001 0.000 0.275 75 E C -0.963 175.592 176.600 -0.075 0.000 1.029 75 E CA -0.068 56.359 56.400 0.046 0.000 0.871 75 E CB 0.577 30.380 29.700 0.172 0.000 1.022 75 E HN 0.096 nan 8.360 nan 0.000 0.418 76 L N 6.333 127.553 121.223 -0.005 0.000 2.301 76 L HA 0.372 4.712 4.340 -0.001 0.000 0.278 76 L C -0.568 176.329 176.870 0.044 0.000 1.022 76 L CA -0.615 54.179 54.840 -0.076 0.000 0.854 76 L CB 0.373 42.473 42.059 0.067 0.000 1.226 76 L HN 0.605 nan 8.230 nan 0.000 0.429 77 H N 1.959 121.022 119.070 -0.011 0.000 2.990 77 H HA 0.730 5.285 4.556 -0.001 0.000 0.336 77 H C -1.348 173.966 175.328 -0.023 0.000 1.306 77 H CA -1.036 55.033 56.048 0.036 0.000 1.118 77 H CB 1.388 31.190 29.762 0.067 0.000 1.856 77 H HN 0.280 nan 8.280 nan 0.000 0.538 78 I N 1.640 122.374 120.570 0.272 0.000 2.466 78 I HA 0.334 4.504 4.170 -0.001 0.000 0.289 78 I C -0.961 175.233 176.117 0.129 0.000 1.026 78 I CA -0.864 60.528 61.300 0.153 0.000 1.078 78 I CB 1.780 39.820 38.000 0.066 0.000 1.249 78 I HN 0.473 nan 8.210 nan 0.000 0.429 79 N N 6.959 125.694 118.700 0.057 0.000 2.362 79 N HA 0.616 5.355 4.740 -0.001 0.000 0.298 79 N C -1.125 174.283 175.510 -0.171 0.000 1.048 79 N CA -0.503 52.498 53.050 -0.081 0.000 0.858 79 N CB 2.550 40.882 38.487 -0.258 0.000 1.218 79 N HN 0.421 nan 8.380 nan 0.000 0.488 80 L N 2.617 123.747 121.223 -0.156 0.000 2.298 80 L HA 0.585 4.924 4.340 -0.001 0.000 0.284 80 L C -0.273 176.479 176.870 -0.198 0.000 1.013 80 L CA -0.506 54.259 54.840 -0.125 0.000 0.824 80 L CB 1.062 43.106 42.059 -0.025 0.000 1.221 80 L HN 0.339 nan 8.230 nan 0.000 0.418 81 I N 5.331 125.766 120.570 -0.226 0.000 2.437 81 I HA 0.343 4.512 4.170 -0.001 0.000 0.279 81 I C -2.356 173.723 176.117 -0.063 0.000 1.028 81 I CA -1.791 59.378 61.300 -0.219 0.000 1.142 81 I CB 1.845 39.614 38.000 -0.386 0.000 1.266 81 I HN 0.318 nan 8.210 nan 0.000 0.461 82 P HA 0.231 nan 4.420 nan 0.000 0.286 82 P C -1.082 176.236 177.300 0.031 0.000 1.261 82 P CA -0.559 62.558 63.100 0.028 0.000 0.821 82 P CB 1.393 33.125 31.700 0.054 0.000 1.013 83 N N 2.295 121.006 118.700 0.019 0.000 2.577 83 N HA 0.113 4.852 4.740 -0.001 0.000 0.275 83 N C 0.520 176.044 175.510 0.023 0.000 1.091 83 N CA -0.323 52.741 53.050 0.024 0.000 0.843 83 N CB 1.112 39.608 38.487 0.015 0.000 1.295 83 N HN 0.171 nan 8.380 nan 0.000 0.530 84 K N 1.712 122.129 120.400 0.028 0.000 2.148 84 K HA -0.109 4.210 4.320 -0.001 0.000 0.204 84 K C 1.015 177.631 176.600 0.026 0.000 1.050 84 K CA 1.367 57.670 56.287 0.025 0.000 0.942 84 K CB 0.351 32.865 32.500 0.023 0.000 0.724 84 K HN 0.459 nan 8.250 nan 0.000 0.446 85 Q N 0.724 120.540 119.800 0.027 0.000 2.172 85 Q HA -0.106 4.234 4.340 -0.001 0.000 0.200 85 Q C 1.107 177.128 176.000 0.035 0.000 0.964 85 Q CA 1.281 57.101 55.803 0.029 0.000 0.855 85 Q CB 0.149 28.904 28.738 0.028 0.000 0.918 85 Q HN 0.226 nan 8.270 nan 0.000 0.444 86 D N -0.592 119.829 120.400 0.036 0.000 2.354 86 D HA 0.042 4.681 4.640 -0.001 0.000 0.209 86 D C -0.080 176.252 176.300 0.054 0.000 1.015 86 D CA 0.122 54.152 54.000 0.049 0.000 0.867 86 D CB 0.201 41.026 40.800 0.043 0.000 0.933 86 D HN 0.072 nan 8.370 nan 0.000 0.520 87 R N 0.698 121.219 120.500 0.035 0.000 3.423 87 R HA -0.154 4.185 4.340 -0.001 0.000 0.271 87 R C -0.979 175.325 176.300 0.007 0.000 1.093 87 R CA 0.935 57.053 56.100 0.031 0.000 0.730 87 R CB -2.279 28.048 30.300 0.045 0.000 1.190 87 R HN 0.345 nan 8.270 nan 0.000 0.437 88 T N -1.841 112.697 114.554 -0.027 0.000 2.887 88 T HA 0.648 4.998 4.350 -0.001 0.000 0.288 88 T C -0.425 174.236 174.700 -0.065 0.000 1.021 88 T CA -1.102 60.936 62.100 -0.104 0.000 1.000 88 T CB 2.343 71.097 68.868 -0.190 0.000 1.034 88 T HN 0.169 nan 8.240 nan 0.000 0.467 89 L N 2.002 123.179 121.223 -0.076 0.000 2.356 89 L HA 0.711 5.051 4.340 -0.001 0.000 0.277 89 L C -0.645 176.189 176.870 -0.060 0.000 0.996 89 L CA -0.043 54.780 54.840 -0.029 0.000 0.822 89 L CB 1.993 44.083 42.059 0.051 0.000 1.256 89 L HN 0.938 nan 8.230 nan 0.000 0.413 90 T N 6.161 120.671 114.554 -0.072 0.000 2.792 90 T HA 0.616 4.965 4.350 -0.001 0.000 0.280 90 T C -0.490 174.158 174.700 -0.087 0.000 0.990 90 T CA -0.098 61.950 62.100 -0.088 0.000 0.960 90 T CB 0.944 69.746 68.868 -0.109 0.000 0.939 90 T HN 0.329 nan 8.240 nan 0.000 0.439 91 I N 3.603 124.138 120.570 -0.058 0.000 2.312 91 I HA 0.392 4.561 4.170 -0.001 0.000 0.290 91 I C -0.286 175.796 176.117 -0.058 0.000 1.008 91 I CA -0.472 60.794 61.300 -0.057 0.000 1.226 91 I CB 1.377 39.357 38.000 -0.033 0.000 1.371 91 I HN 0.312 nan 8.210 nan 0.000 0.468 92 V N 5.764 125.635 119.914 -0.071 0.000 2.495 92 V HA 0.585 4.704 4.120 -0.001 0.000 0.298 92 V C -0.605 175.478 176.094 -0.017 0.000 1.031 92 V CA -0.637 61.635 62.300 -0.047 0.000 0.871 92 V CB 1.780 33.571 31.823 -0.054 0.000 0.988 92 V HN 0.872 nan 8.190 nan 0.000 0.432 93 D N 1.291 121.662 120.400 -0.048 0.000 2.477 93 D HA 0.538 5.177 4.640 -0.001 0.000 0.234 93 D C 0.194 176.398 176.300 -0.159 0.000 1.048 93 D CA -0.427 53.514 54.000 -0.098 0.000 0.959 93 D CB 1.974 42.694 40.800 -0.133 0.000 1.408 93 D HN 0.498 nan 8.370 nan 0.000 0.496 94 T N -2.043 112.341 114.554 -0.283 0.000 3.275 94 T HA 0.511 4.860 4.350 -0.001 0.000 0.265 94 T C 0.906 175.462 174.700 -0.241 0.000 0.978 94 T CA -0.519 61.409 62.100 -0.286 0.000 0.923 94 T CB -0.254 68.347 68.868 -0.446 0.000 1.126 94 T HN 0.533 nan 8.240 nan 0.000 0.538 95 G N 1.187 109.857 108.800 -0.217 0.000 2.489 95 G HA2 0.421 4.380 3.960 -0.001 0.000 0.271 95 G HA3 0.421 4.380 3.960 -0.001 0.000 0.271 95 G C 0.813 175.620 174.900 -0.156 0.000 1.427 95 G CA -0.641 44.340 45.100 -0.198 0.000 1.057 95 G HN 0.334 nan 8.290 nan 0.000 0.532 96 I N 0.199 120.690 120.570 -0.133 0.000 2.567 96 I HA 0.154 4.323 4.170 -0.001 0.000 0.257 96 I C 1.572 177.604 176.117 -0.142 0.000 1.184 96 I CA 1.860 63.070 61.300 -0.149 0.000 1.451 96 I CB -0.662 37.287 38.000 -0.085 0.000 1.089 96 I HN 1.052 nan 8.210 nan 0.000 0.441 97 G N 0.387 109.146 108.800 -0.068 0.000 2.804 97 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.230 97 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.230 97 G C -0.308 174.653 174.900 0.101 0.000 1.386 97 G CA 0.013 45.110 45.100 -0.005 0.000 0.875 97 G HN 0.285 nan 8.290 nan 0.000 0.557 98 M N 0.751 120.409 119.600 0.097 0.000 2.457 98 M HA 0.487 4.966 4.480 -0.001 0.000 0.300 98 M C 0.750 177.076 176.300 0.044 0.000 1.141 98 M CA -0.346 54.978 55.300 0.039 0.000 0.901 98 M CB 2.604 35.152 32.600 -0.087 0.000 1.687 98 M HN 1.079 nan 8.290 nan 0.000 0.449 99 T N -1.763 112.729 114.554 -0.103 0.000 2.828 99 T HA 0.259 4.608 4.350 -0.001 0.000 0.290 99 T C 0.958 175.576 174.700 -0.137 0.000 1.019 99 T CA -0.624 61.412 62.100 -0.107 0.000 1.031 99 T CB 1.294 70.020 68.868 -0.235 0.000 1.001 99 T HN 0.824 nan 8.240 nan 0.000 0.531 100 K N 0.551 120.814 120.400 -0.228 0.000 2.074 100 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 100 K C 2.425 178.847 176.600 -0.297 0.000 1.048 100 K CA 1.528 57.505 56.287 -0.517 0.000 0.926 100 K CB -0.901 31.063 32.500 -0.893 0.000 0.713 100 K HN 0.757 nan 8.250 nan 0.000 0.444 101 A N 1.527 124.223 122.820 -0.207 0.000 1.902 101 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 101 A C 1.721 179.211 177.584 -0.157 0.000 1.181 101 A CA 1.998 53.942 52.037 -0.155 0.000 0.623 101 A CB -0.553 18.379 19.000 -0.113 0.000 0.818 101 A HN 0.400 nan 8.150 nan 0.000 0.443 102 D N 0.065 120.364 120.400 -0.168 0.000 2.104 102 D HA -0.143 4.496 4.640 -0.001 0.000 0.194 102 D C 1.998 178.172 176.300 -0.211 0.000 0.994 102 D CA 1.116 55.014 54.000 -0.171 0.000 0.830 102 D CB -0.374 40.326 40.800 -0.166 0.000 0.959 102 D HN 0.440 nan 8.370 nan 0.000 0.452 103 L N 0.582 121.672 121.223 -0.222 0.000 1.989 103 L HA -0.194 4.145 4.340 -0.001 0.000 0.211 103 L C 2.635 179.359 176.870 -0.244 0.000 1.071 103 L CA 0.966 55.650 54.840 -0.260 0.000 0.749 103 L CB -0.384 41.602 42.059 -0.122 0.000 0.890 103 L HN 0.047 nan 8.230 nan 0.000 0.431 104 I N -0.168 120.281 120.570 -0.202 0.000 2.208 104 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 104 I C 1.323 177.358 176.117 -0.136 0.000 1.097 104 I CA 1.030 62.202 61.300 -0.212 0.000 1.363 104 I CB -0.438 37.373 38.000 -0.315 0.000 1.051 104 I HN 0.299 nan 8.210 nan 0.000 0.413 105 N N 2.260 120.885 118.700 -0.126 0.000 3.210 105 N HA -0.047 4.692 4.740 -0.001 0.000 0.314 105 N C -0.545 174.914 175.510 -0.086 0.000 1.291 105 N CA 0.194 53.200 53.050 -0.073 0.000 1.202 105 N CB -1.408 37.037 38.487 -0.070 0.000 1.475 105 N HN 0.260 nan 8.380 nan 0.000 0.554 106 N N 0.612 119.260 118.700 -0.087 0.000 2.725 106 N HA -0.227 4.512 4.740 -0.001 0.000 0.251 106 N C -0.799 174.578 175.510 -0.222 0.000 1.031 106 N CA 0.470 53.493 53.050 -0.045 0.000 0.720 106 N CB -1.290 37.255 38.487 0.096 0.000 0.930 106 N HN 0.349 nan 8.380 nan 0.000 0.543 107 L N -1.983 118.982 121.223 -0.430 0.000 3.762 107 L HA -0.266 4.073 4.340 -0.001 0.000 0.460 107 L C 1.452 178.104 176.870 -0.362 0.000 1.255 107 L CA 1.171 55.669 54.840 -0.571 0.000 0.783 107 L CB -2.089 39.333 42.059 -1.061 0.000 1.600 107 L HN 0.670 nan 8.230 nan 0.000 0.862 108 G N -1.692 106.969 108.800 -0.230 0.000 2.187 108 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.261 108 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.261 108 G C 0.425 175.261 174.900 -0.106 0.000 1.000 108 G CA 1.006 46.016 45.100 -0.150 0.000 0.718 108 G HN 1.061 nan 8.290 nan 0.000 0.519 109 T N -1.910 112.591 114.554 -0.088 0.000 2.944 109 T HA 0.642 4.991 4.350 -0.001 0.000 0.284 109 T C 0.737 175.441 174.700 0.006 0.000 1.010 109 T CA -0.449 61.637 62.100 -0.024 0.000 1.025 109 T CB 1.526 70.413 68.868 0.033 0.000 1.079 109 T HN 1.094 nan 8.240 nan 0.000 0.516 110 I N 0.036 120.620 120.570 0.023 0.000 2.664 110 I HA 0.554 4.723 4.170 -0.001 0.000 0.291 110 I C 1.496 177.641 176.117 0.046 0.000 1.120 110 I CA -0.854 60.463 61.300 0.029 0.000 1.503 110 I CB -0.939 37.076 38.000 0.026 0.000 1.506 110 I HN 0.729 nan 8.210 nan 0.000 0.621 111 A N 2.458 125.312 122.820 0.056 0.000 1.969 111 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 111 A C 2.342 179.933 177.584 0.012 0.000 1.169 111 A CA 1.482 53.552 52.037 0.055 0.000 0.635 111 A CB -0.291 18.753 19.000 0.072 0.000 0.810 111 A HN 0.644 nan 8.150 nan 0.000 0.445 112 K N 0.471 120.881 120.400 0.017 0.000 2.002 112 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 112 K C 2.293 178.898 176.600 0.008 0.000 1.048 112 K CA 1.987 58.279 56.287 0.007 0.000 0.930 112 K CB -0.233 32.277 32.500 0.017 0.000 0.714 112 K HN 0.573 nan 8.250 nan 0.000 0.438 113 S N -0.547 115.164 115.700 0.019 0.000 2.428 113 S HA -0.006 4.464 4.470 -0.001 0.000 0.230 113 S C 2.158 176.779 174.600 0.034 0.000 1.014 113 S CA 0.696 58.908 58.200 0.020 0.000 0.957 113 S CB -0.479 62.735 63.200 0.023 0.000 0.784 113 S HN 0.476 nan 8.310 nan 0.000 0.499 114 G N 1.837 110.672 108.800 0.058 0.000 2.459 114 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.217 114 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.217 114 G C 1.489 176.444 174.900 0.091 0.000 1.183 114 G CA 1.512 46.676 45.100 0.106 0.000 0.776 114 G HN 0.534 nan 8.290 nan 0.000 0.552 115 T N 0.996 115.583 114.554 0.055 0.000 2.699 115 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 115 T C 2.330 177.024 174.700 -0.009 0.000 1.036 115 T CA 1.632 63.762 62.100 0.050 0.000 1.147 115 T CB -0.189 68.668 68.868 -0.018 0.000 0.862 115 T HN 0.356 nan 8.240 nan 0.000 0.446 116 K N 1.235 121.613 120.400 -0.036 0.000 2.009 116 K HA -0.020 4.300 4.320 -0.001 0.000 0.210 116 K C 2.758 179.282 176.600 -0.127 0.000 1.049 116 K CA 1.344 57.588 56.287 -0.072 0.000 0.929 116 K CB -0.416 32.057 32.500 -0.045 0.000 0.714 116 K HN 0.304 nan 8.250 nan 0.000 0.440 117 A N 1.432 124.176 122.820 -0.126 0.000 1.908 117 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 117 A C 2.023 179.244 177.584 -0.605 0.000 1.181 117 A CA 1.319 53.216 52.037 -0.234 0.000 0.627 117 A CB -0.708 18.244 19.000 -0.079 0.000 0.818 117 A HN 0.344 nan 8.150 nan 0.000 0.445 118 F N 0.415 119.833 119.950 -0.886 0.000 2.134 118 F HA -0.180 4.346 4.527 -0.001 0.000 0.299 118 F C 2.228 177.717 175.800 -0.518 0.000 1.097 118 F CA 1.589 58.950 58.000 -1.066 0.000 1.264 118 F CB -0.403 38.354 39.000 -0.405 0.000 1.001 118 F HN 0.103 nan 8.300 nan 0.000 0.479 119 M N 0.257 119.618 119.600 -0.397 0.000 2.059 119 M HA -0.216 4.263 4.480 -0.001 0.000 0.259 119 M C 2.121 178.237 176.300 -0.308 0.000 1.072 119 M CA 1.711 56.779 55.300 -0.387 0.000 1.117 119 M CB -1.652 30.808 32.600 -0.233 0.000 1.320 119 M HN 0.184 nan 8.290 nan 0.000 0.408 120 E N 0.242 120.301 120.200 -0.235 0.000 2.219 120 E HA -0.152 4.198 4.350 -0.001 0.000 0.198 120 E C 2.002 178.503 176.600 -0.165 0.000 0.998 120 E CA 1.259 57.559 56.400 -0.168 0.000 0.818 120 E CB -0.137 29.487 29.700 -0.125 0.000 0.741 120 E HN 0.531 nan 8.360 nan 0.000 0.477 121 A N 0.763 123.435 122.820 -0.247 0.000 1.897 121 A HA -0.091 4.228 4.320 -0.001 0.000 0.215 121 A C 2.113 179.636 177.584 -0.103 0.000 1.181 121 A CA 0.695 52.652 52.037 -0.133 0.000 0.620 121 A CB -0.437 18.473 19.000 -0.149 0.000 0.821 121 A HN 0.141 nan 8.150 nan 0.000 0.443 122 L N -0.878 120.194 121.223 -0.252 0.000 2.131 122 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 122 L C 2.836 179.624 176.870 -0.136 0.000 1.092 122 L CA 1.588 56.287 54.840 -0.235 0.000 0.759 122 L CB -0.444 41.355 42.059 -0.434 0.000 0.903 122 L HN 0.542 nan 8.230 nan 0.000 0.435 123 Q N -0.100 119.620 119.800 -0.133 0.000 2.016 123 Q HA -0.114 4.225 4.340 -0.001 0.000 0.200 123 Q C 1.831 177.804 176.000 -0.045 0.000 0.978 123 Q CA 1.574 57.327 55.803 -0.084 0.000 0.833 123 Q CB -0.116 28.571 28.738 -0.084 0.000 0.895 123 Q HN 0.506 nan 8.270 nan 0.000 0.427 124 A N -0.168 122.632 122.820 -0.033 0.000 2.281 124 A HA 0.341 4.660 4.320 -0.001 0.000 0.231 124 A C 0.772 178.365 177.584 0.016 0.000 1.317 124 A CA 0.622 52.657 52.037 -0.004 0.000 0.959 124 A CB -0.993 18.010 19.000 0.006 0.000 0.900 124 A HN 0.515 nan 8.150 nan 0.000 0.497 125 G N -1.604 107.203 108.800 0.011 0.000 2.291 125 G HA2 0.180 4.140 3.960 -0.001 0.000 0.271 125 G HA3 0.180 4.140 3.960 -0.001 0.000 0.271 125 G C 0.197 175.134 174.900 0.063 0.000 1.099 125 G CA 0.235 45.355 45.100 0.033 0.000 0.919 125 G HN 1.582 nan 8.290 nan 0.000 0.496 126 A N -0.583 122.277 122.820 0.067 0.000 2.269 126 A HA 0.816 5.136 4.320 -0.001 0.000 0.319 126 A C 0.086 177.747 177.584 0.129 0.000 1.110 126 A CA 0.167 52.288 52.037 0.138 0.000 0.847 126 A CB 1.183 20.318 19.000 0.225 0.000 1.161 126 A HN 0.573 nan 8.150 nan 0.000 0.497 127 D N -0.439 120.072 120.400 0.184 0.000 2.269 127 D HA 0.472 5.112 4.640 -0.001 0.000 0.244 127 D C 0.890 177.299 176.300 0.181 0.000 0.992 127 D CA -0.508 53.592 54.000 0.167 0.000 0.894 127 D CB 0.961 41.882 40.800 0.201 0.000 1.248 127 D HN 0.286 nan 8.370 nan 0.000 0.468 128 I N 1.128 121.674 120.570 -0.040 0.000 2.530 128 I HA -0.243 3.926 4.170 -0.001 0.000 0.257 128 I C 2.028 178.107 176.117 -0.064 0.000 1.179 128 I CA 1.200 62.452 61.300 -0.081 0.000 1.440 128 I CB -0.128 37.447 38.000 -0.709 0.000 1.087 128 I HN 0.430 nan 8.210 nan 0.000 0.440 129 S N 0.203 115.901 115.700 -0.003 0.000 2.507 129 S HA -0.103 4.366 4.470 -0.001 0.000 0.235 129 S C 1.735 176.335 174.600 -0.001 0.000 0.988 129 S CA 0.681 58.913 58.200 0.053 0.000 0.944 129 S CB -0.339 62.960 63.200 0.165 0.000 0.762 129 S HN 0.458 nan 8.310 nan 0.000 0.526 130 M N 0.590 120.223 119.600 0.055 0.000 2.561 130 M HA 0.356 4.835 4.480 -0.001 0.000 0.238 130 M C 1.764 177.930 176.300 -0.224 0.000 1.131 130 M CA 0.085 55.373 55.300 -0.021 0.000 1.046 130 M CB -0.382 32.296 32.600 0.130 0.000 1.532 130 M HN 0.324 nan 8.290 nan 0.000 0.497 131 I N 0.938 121.296 120.570 -0.353 0.000 2.227 131 I HA -0.319 3.850 4.170 -0.001 0.000 0.250 131 I C 2.090 177.918 176.117 -0.481 0.000 1.087 131 I CA 1.852 62.653 61.300 -0.833 0.000 1.352 131 I CB -0.119 37.476 38.000 -0.675 0.000 1.043 131 I HN 0.386 nan 8.210 nan 0.000 0.425 132 G N -0.629 107.961 108.800 -0.350 0.000 2.443 132 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.219 132 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.219 132 G C 1.405 176.095 174.900 -0.350 0.000 1.131 132 G CA 0.446 45.385 45.100 -0.269 0.000 0.775 132 G HN 0.545 nan 8.290 nan 0.000 0.547 133 Q N -0.656 118.786 119.800 -0.595 0.000 2.439 133 Q HA -0.025 4.314 4.340 -0.001 0.000 0.211 133 Q C 0.867 176.423 176.000 -0.741 0.000 0.978 133 Q CA 0.654 56.017 55.803 -0.734 0.000 0.897 133 Q CB -0.102 28.073 28.738 -0.938 0.000 0.956 133 Q HN 0.639 nan 8.270 nan 0.000 0.483 134 F N -1.480 118.408 119.950 -0.103 0.000 2.654 134 F HA 0.377 4.904 4.527 -0.001 0.000 0.303 134 F C 1.301 177.072 175.800 -0.049 0.000 1.099 134 F CA 0.026 57.990 58.000 -0.060 0.000 1.270 134 F CB 0.642 39.619 39.000 -0.038 0.000 1.024 134 F HN 0.010 nan 8.300 nan 0.000 0.548 135 G N 0.788 109.599 108.800 0.019 0.000 2.143 135 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.249 135 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.249 135 G C 0.554 175.495 174.900 0.068 0.000 0.981 135 G CA 0.507 45.623 45.100 0.027 0.000 0.665 135 G HN 0.697 nan 8.290 nan 0.000 0.528 136 V N -2.527 117.433 119.914 0.078 0.000 3.070 136 V HA 0.707 4.826 4.120 -0.001 0.000 0.345 136 V C 1.830 178.019 176.094 0.157 0.000 1.403 136 V CA 1.019 63.440 62.300 0.201 0.000 1.155 136 V CB 0.083 32.028 31.823 0.204 0.000 1.140 136 V HN 0.822 nan 8.190 nan 0.000 0.505 137 G N 0.566 109.379 108.800 0.021 0.000 2.470 137 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.220 137 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.220 137 G C 1.106 176.002 174.900 -0.007 0.000 1.121 137 G CA 1.151 46.231 45.100 -0.034 0.000 0.766 137 G HN 0.605 nan 8.290 nan 0.000 0.553 138 F N 1.193 121.063 119.950 -0.133 0.000 2.087 138 F HA -0.222 4.304 4.527 -0.002 0.000 0.299 138 F C 2.278 177.945 175.800 -0.221 0.000 1.100 138 F CA 1.490 59.329 58.000 -0.269 0.000 1.226 138 F CB -0.326 38.367 39.000 -0.511 0.000 0.983 138 F HN 0.250 nan 8.300 nan 0.000 0.479 139 Y N 0.425 120.697 120.300 -0.047 0.000 2.574 139 Y HA -0.136 4.413 4.550 -0.001 0.000 0.294 139 Y C 2.793 178.676 175.900 -0.028 0.000 1.142 139 Y CA 0.928 59.016 58.100 -0.021 0.000 1.314 139 Y CB -1.118 37.390 38.460 0.080 0.000 0.991 139 Y HN 0.240 nan 8.280 nan 0.000 0.555 140 S N -0.166 115.535 115.700 0.001 0.000 2.469 140 S HA -0.186 4.283 4.470 -0.001 0.000 0.238 140 S C 2.224 176.777 174.600 -0.078 0.000 0.998 140 S CA 0.569 58.765 58.200 -0.006 0.000 0.957 140 S CB -0.550 62.639 63.200 -0.017 0.000 0.764 140 S HN 0.397 nan 8.310 nan 0.000 0.514 141 A N 0.937 123.594 122.820 -0.270 0.000 1.986 141 A HA -0.093 4.226 4.320 -0.001 0.000 0.220 141 A C 1.810 179.098 177.584 -0.493 0.000 1.171 141 A CA 1.528 53.296 52.037 -0.448 0.000 0.640 141 A CB -1.212 17.327 19.000 -0.769 0.000 0.811 141 A HN 0.691 nan 8.150 nan 0.000 0.451 142 Y N -0.152 120.042 120.300 -0.176 0.000 2.616 142 Y HA 0.038 4.588 4.550 -0.001 0.000 0.296 142 Y C 1.889 177.739 175.900 -0.084 0.000 1.154 142 Y CA 0.547 58.591 58.100 -0.092 0.000 1.325 142 Y CB -0.406 38.044 38.460 -0.017 0.000 1.007 142 Y HN 0.220 nan 8.280 nan 0.000 0.542 143 L N -0.743 120.465 121.223 -0.024 0.000 2.131 143 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 143 L C 1.932 178.721 176.870 -0.133 0.000 1.092 143 L CA 1.395 56.214 54.840 -0.034 0.000 0.759 143 L CB -0.379 41.681 42.059 0.001 0.000 0.903 143 L HN 0.294 nan 8.230 nan 0.000 0.435 144 V N -5.384 114.335 119.914 -0.325 0.000 3.562 144 V HA 0.475 4.594 4.120 -0.001 0.000 0.270 144 V C 0.734 176.657 176.094 -0.286 0.000 1.418 144 V CA -0.008 62.065 62.300 -0.378 0.000 1.033 144 V CB 0.012 31.340 31.823 -0.825 0.000 0.820 144 V HN 0.090 nan 8.190 nan 0.000 0.441 145 A N 1.634 124.270 122.820 -0.307 0.000 2.305 145 A HA 0.654 4.973 4.320 -0.001 0.000 0.322 145 A C 0.980 178.517 177.584 -0.079 0.000 1.187 145 A CA 0.167 52.066 52.037 -0.230 0.000 0.825 145 A CB 0.957 19.734 19.000 -0.371 0.000 1.164 145 A HN 0.578 nan 8.150 nan 0.000 0.498 146 E N 1.713 121.923 120.200 0.017 0.000 2.230 146 E HA 0.041 4.391 4.350 -0.001 0.000 0.192 146 E C 0.458 177.149 176.600 0.151 0.000 0.987 146 E CA 0.716 57.174 56.400 0.096 0.000 0.841 146 E CB 0.171 29.916 29.700 0.074 0.000 0.783 146 E HN 0.489 nan 8.360 nan 0.000 0.481 147 K N 0.682 121.156 120.400 0.122 0.000 2.525 147 K HA 0.385 4.704 4.320 -0.001 0.000 0.254 147 K C -1.914 174.822 176.600 0.226 0.000 0.934 147 K CA -0.705 55.689 56.287 0.179 0.000 0.802 147 K CB 2.659 35.178 32.500 0.032 0.000 1.295 147 K HN -0.040 nan 8.250 nan 0.000 0.433 148 V N 2.689 122.758 119.914 0.259 0.000 2.495 148 V HA 0.447 4.566 4.120 -0.001 0.000 0.298 148 V C -0.699 175.689 176.094 0.490 0.000 1.031 148 V CA -0.629 61.844 62.300 0.288 0.000 0.871 148 V CB 1.861 33.776 31.823 0.152 0.000 0.988 148 V HN 0.864 nan 8.190 nan 0.000 0.432 149 T N 4.107 118.916 114.554 0.426 0.000 2.792 149 T HA 0.575 4.924 4.350 -0.001 0.000 0.280 149 T C -0.466 174.453 174.700 0.364 0.000 0.990 149 T CA -0.435 61.920 62.100 0.426 0.000 0.960 149 T CB 1.620 70.713 68.868 0.375 0.000 0.939 149 T HN 0.332 nan 8.240 nan 0.000 0.439 150 V N 5.335 125.514 119.914 0.441 0.000 2.334 150 V HA 0.425 4.544 4.120 -0.001 0.000 0.281 150 V C -0.328 175.889 176.094 0.206 0.000 1.016 150 V CA -0.897 61.552 62.300 0.248 0.000 0.832 150 V CB 1.000 32.868 31.823 0.074 0.000 0.999 150 V HN 0.745 nan 8.190 nan 0.000 0.439 151 I N 3.857 124.506 120.570 0.132 0.000 2.359 151 I HA 0.598 4.767 4.170 -0.001 0.000 0.294 151 I C 0.198 176.358 176.117 0.070 0.000 0.987 151 I CA 0.102 61.470 61.300 0.113 0.000 1.225 151 I CB 1.458 39.509 38.000 0.086 0.000 1.366 151 I HN 0.589 nan 8.210 nan 0.000 0.466 152 T N 5.188 119.793 114.554 0.085 0.000 2.923 152 T HA 0.551 4.900 4.350 -0.001 0.000 0.311 152 T C -1.187 173.564 174.700 0.085 0.000 1.183 152 T CA -0.635 61.501 62.100 0.059 0.000 1.020 152 T CB 1.914 70.803 68.868 0.035 0.000 1.165 152 T HN 0.604 nan 8.240 nan 0.000 0.482 153 K N 2.633 123.069 120.400 0.061 0.000 2.601 153 K HA 0.413 4.733 4.320 -0.001 0.000 0.249 153 K C -1.472 175.175 176.600 0.079 0.000 0.966 153 K CA -0.730 55.600 56.287 0.071 0.000 0.827 153 K CB 0.707 33.221 32.500 0.024 0.000 1.178 153 K HN 0.695 nan 8.250 nan 0.000 0.437 154 H N 3.424 122.509 119.070 0.024 0.000 2.502 154 H HA 0.339 4.894 4.556 -0.001 0.000 0.338 154 H C 0.162 175.496 175.328 0.011 0.000 1.155 154 H CA -0.218 55.835 56.048 0.008 0.000 1.237 154 H CB 1.552 31.321 29.762 0.011 0.000 1.534 154 H HN 0.667 nan 8.280 nan 0.000 0.523 155 N N 1.919 120.517 118.700 -0.169 0.000 2.137 155 N HA -0.151 4.588 4.740 -0.001 0.000 0.190 155 N C 0.381 175.985 175.510 0.155 0.000 1.017 155 N CA 1.160 54.202 53.050 -0.015 0.000 0.859 155 N CB 0.051 38.481 38.487 -0.095 0.000 1.002 155 N HN 0.606 nan 8.380 nan 0.000 0.428 156 D N 0.002 120.645 120.400 0.405 0.000 2.319 156 D HA 0.061 4.700 4.640 -0.001 0.000 0.230 156 D C -0.099 176.287 176.300 0.142 0.000 1.094 156 D CA 0.515 54.650 54.000 0.225 0.000 0.856 156 D CB 0.241 41.142 40.800 0.168 0.000 0.915 156 D HN 0.201 nan 8.370 nan 0.000 0.517 157 D N -0.476 120.023 120.400 0.165 0.000 2.643 157 D HA 0.170 4.809 4.640 -0.001 0.000 0.283 157 D C -0.519 175.856 176.300 0.125 0.000 1.242 157 D CA -0.515 53.577 54.000 0.153 0.000 0.863 157 D CB 1.456 42.365 40.800 0.182 0.000 1.382 157 D HN -0.245 nan 8.370 nan 0.000 0.444 158 E N -0.039 120.222 120.200 0.101 0.000 2.376 158 E HA 0.178 4.527 4.350 -0.001 0.000 0.254 158 E C -0.237 176.263 176.600 -0.166 0.000 1.213 158 E CA -0.395 55.950 56.400 -0.091 0.000 0.945 158 E CB 0.716 30.251 29.700 -0.275 0.000 1.057 158 E HN 0.213 nan 8.360 nan 0.000 0.479 159 Q N 1.059 120.716 119.800 -0.239 0.000 2.288 159 Q HA 0.171 4.510 4.340 -0.001 0.000 0.258 159 Q C -1.640 174.156 176.000 -0.339 0.000 0.957 159 Q CA 0.029 55.735 55.803 -0.162 0.000 0.919 159 Q CB 0.415 29.105 28.738 -0.081 0.000 1.185 159 Q HN 0.385 nan 8.270 nan 0.000 0.408 160 Y N 0.901 121.239 120.300 0.064 0.000 2.524 160 Y HA 0.673 5.222 4.550 -0.002 0.000 0.344 160 Y C -0.319 175.648 175.900 0.112 0.000 1.012 160 Y CA -1.009 57.144 58.100 0.087 0.000 1.068 160 Y CB 2.294 40.809 38.460 0.091 0.000 1.249 160 Y HN 0.668 nan 8.280 nan 0.000 0.468 161 A N 2.228 125.241 122.820 0.321 0.000 2.319 161 A HA 0.496 4.816 4.320 -0.001 0.000 0.310 161 A C -1.902 175.891 177.584 0.348 0.000 1.152 161 A CA -0.529 51.677 52.037 0.281 0.000 0.783 161 A CB 0.336 19.455 19.000 0.198 0.000 1.184 161 A HN 0.849 nan 8.150 nan 0.000 0.474 162 W N 2.129 123.520 121.300 0.150 0.000 2.551 162 W HA 0.658 5.317 4.660 -0.001 0.000 0.330 162 W C -0.205 176.429 176.519 0.192 0.000 1.063 162 W CA -0.161 57.279 57.345 0.159 0.000 1.222 162 W CB 1.008 30.502 29.460 0.056 0.000 1.349 162 W HN 0.767 nan 8.180 nan 0.000 0.536 163 E N 3.574 123.614 120.200 -0.268 0.000 2.366 163 E HA 0.523 4.872 4.350 -0.001 0.000 0.278 163 E C -1.794 174.471 176.600 -0.558 0.000 0.923 163 E CA -0.694 55.583 56.400 -0.205 0.000 0.761 163 E CB 2.147 31.849 29.700 0.003 0.000 1.231 163 E HN 0.252 nan 8.360 nan 0.000 0.443 164 S N 1.445 117.017 115.700 -0.213 0.000 2.563 164 S HA 0.301 4.770 4.470 -0.001 0.000 0.279 164 S C -0.996 173.783 174.600 0.298 0.000 1.155 164 S CA -0.542 57.666 58.200 0.015 0.000 0.928 164 S CB 1.532 64.809 63.200 0.129 0.000 1.107 164 S HN 0.354 nan 8.310 nan 0.000 0.462 165 S N 2.923 118.757 115.700 0.223 0.000 2.573 165 S HA 0.632 5.101 4.470 -0.001 0.000 0.244 165 S C 0.848 175.579 174.600 0.219 0.000 0.984 165 S CA 0.257 58.611 58.200 0.256 0.000 1.001 165 S CB -0.300 62.979 63.200 0.132 0.000 0.788 165 S HN 1.602 nan 8.310 nan 0.000 0.456 166 A N 1.171 124.118 122.820 0.210 0.000 5.691 166 A HA 0.142 4.461 4.320 -0.001 0.000 0.271 166 A C 1.337 179.014 177.584 0.155 0.000 2.133 166 A CA 0.400 52.485 52.037 0.080 0.000 0.713 166 A CB -1.862 17.050 19.000 -0.146 0.000 1.115 166 A HN 1.782 nan 8.150 nan 0.000 0.356 167 G N -1.862 106.989 108.800 0.085 0.000 2.187 167 G HA2 0.328 4.288 3.960 -0.001 0.000 0.261 167 G HA3 0.328 4.288 3.960 -0.001 0.000 0.261 167 G C 1.398 176.381 174.900 0.139 0.000 1.000 167 G CA 1.119 46.273 45.100 0.091 0.000 0.718 167 G HN 3.187 nan 8.290 nan 0.000 0.519 168 G N -2.279 106.677 108.800 0.260 0.000 2.213 168 G HA2 0.172 4.131 3.960 -0.001 0.000 0.236 168 G HA3 0.172 4.131 3.960 -0.001 0.000 0.236 168 G C 0.560 175.674 174.900 0.357 0.000 0.991 168 G CA 1.315 46.620 45.100 0.342 0.000 0.629 168 G HN 2.551 nan 8.290 nan 0.000 0.517 169 S N -0.409 115.418 115.700 0.212 0.000 2.595 169 S HA 0.913 5.382 4.470 -0.001 0.000 0.281 169 S C -0.655 173.795 174.600 -0.251 0.000 1.117 169 S CA -0.290 57.819 58.200 -0.152 0.000 0.873 169 S CB 2.582 65.695 63.200 -0.146 0.000 1.108 169 S HN 1.688 nan 8.310 nan 0.000 0.477 170 F N -0.974 118.643 119.950 -0.555 0.000 2.613 170 F HA 0.892 5.418 4.527 -0.001 0.000 0.314 170 F C -0.466 175.144 175.800 -0.317 0.000 1.075 170 F CA -0.747 56.897 58.000 -0.594 0.000 0.945 170 F CB 1.384 39.800 39.000 -0.973 0.000 1.310 170 F HN 0.785 nan 8.300 nan 0.000 0.467 171 T N -0.339 114.106 114.554 -0.182 0.000 2.912 171 T HA 0.821 5.170 4.350 -0.001 0.000 0.288 171 T C -1.295 173.473 174.700 0.114 0.000 1.030 171 T CA -0.796 61.278 62.100 -0.043 0.000 1.020 171 T CB 1.675 70.505 68.868 -0.063 0.000 1.056 171 T HN 0.727 nan 8.240 nan 0.000 0.480 172 V N 2.668 122.748 119.914 0.277 0.000 2.656 172 V HA 0.802 4.921 4.120 -0.001 0.000 0.307 172 V C -0.197 176.054 176.094 0.263 0.000 1.051 172 V CA -1.059 61.425 62.300 0.305 0.000 0.893 172 V CB 1.774 33.795 31.823 0.330 0.000 0.999 172 V HN 1.182 nan 8.190 nan 0.000 0.426 173 R N 0.976 121.645 120.500 0.282 0.000 2.774 173 R HA 0.737 5.076 4.340 -0.001 0.000 0.272 173 R C -0.437 176.055 176.300 0.320 0.000 1.000 173 R CA -0.713 55.539 56.100 0.253 0.000 0.906 173 R CB 1.582 31.968 30.300 0.145 0.000 1.227 173 R HN 0.639 nan 8.270 nan 0.000 0.468 174 T N -1.342 113.328 114.554 0.195 0.000 2.918 174 T HA 0.138 4.487 4.350 -0.001 0.000 0.302 174 T C -0.292 174.393 174.700 -0.026 0.000 1.045 174 T CA -0.429 61.637 62.100 -0.057 0.000 1.114 174 T CB 0.987 69.775 68.868 -0.133 0.000 0.965 174 T HN 0.613 nan 8.240 nan 0.000 0.540 175 D N 1.797 122.146 120.400 -0.085 0.000 2.303 175 D HA 0.452 5.091 4.640 -0.001 0.000 0.236 175 D C 0.323 176.601 176.300 -0.038 0.000 1.068 175 D CA -0.355 53.635 54.000 -0.016 0.000 0.830 175 D CB 1.274 42.085 40.800 0.018 0.000 1.109 175 D HN 0.831 nan 8.370 nan 0.000 0.496 179 P HA 0.076 nan 4.420 nan 0.000 0.265 179 P C 0.463 177.769 177.300 0.010 0.000 1.187 179 P CA 0.160 63.262 63.100 0.004 0.000 0.766 179 P CB 0.415 32.116 31.700 0.001 0.000 0.820 180 M N 0.008 119.612 119.600 0.007 0.000 2.306 180 M HA 0.326 4.806 4.480 -0.001 0.000 0.292 180 M C 1.067 177.368 176.300 0.001 0.000 1.018 180 M CA 0.566 55.873 55.300 0.010 0.000 1.007 180 M CB 0.500 33.106 32.600 0.010 0.000 1.510 180 M HN 0.466 nan 8.290 nan 0.000 0.537 181 G N 2.357 111.154 108.800 -0.004 0.000 4.526 181 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 181 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 181 G C 0.185 175.069 174.900 -0.027 0.000 1.428 181 G CA 0.337 45.429 45.100 -0.013 0.000 0.928 181 G HN 0.663 nan 8.290 nan 0.000 0.639 182 R N 0.162 120.637 120.500 -0.042 0.000 2.633 182 R HA 0.550 4.889 4.340 -0.001 0.000 0.256 182 R C -0.028 176.225 176.300 -0.078 0.000 1.131 182 R CA 0.737 56.798 56.100 -0.064 0.000 0.994 182 R CB 0.801 31.046 30.300 -0.093 0.000 1.261 182 R HN 2.318 nan 8.270 nan 0.000 0.446 183 G N 0.942 109.700 108.800 -0.070 0.000 2.302 183 G HA2 0.056 4.015 3.960 -0.001 0.000 0.276 183 G HA3 0.056 4.015 3.960 -0.001 0.000 0.276 183 G C -1.565 173.305 174.900 -0.049 0.000 1.316 183 G CA -0.433 44.619 45.100 -0.081 0.000 0.988 183 G HN 0.552 nan 8.290 nan 0.000 0.479 184 T N 0.749 115.269 114.554 -0.056 0.000 2.952 184 T HA 0.638 4.987 4.350 -0.001 0.000 0.305 184 T C -0.779 173.902 174.700 -0.032 0.000 1.064 184 T CA -0.649 61.426 62.100 -0.042 0.000 1.008 184 T CB 1.907 70.733 68.868 -0.070 0.000 1.078 184 T HN 0.604 nan 8.240 nan 0.000 0.459 185 K N 1.860 122.255 120.400 -0.009 0.000 2.323 185 K HA 0.656 4.975 4.320 -0.001 0.000 0.259 185 K C -1.043 175.569 176.600 0.019 0.000 0.947 185 K CA -0.761 55.523 56.287 -0.005 0.000 0.819 185 K CB 2.100 34.601 32.500 0.001 0.000 1.109 185 K HN 0.281 nan 8.250 nan 0.000 0.429 186 V N 5.475 125.397 119.914 0.014 0.000 2.311 186 V HA 0.317 4.437 4.120 -0.001 0.000 0.275 186 V C -0.165 175.932 176.094 0.004 0.000 1.022 186 V CA -0.664 61.666 62.300 0.049 0.000 0.830 186 V CB 0.529 32.393 31.823 0.068 0.000 1.012 186 V HN 0.661 nan 8.190 nan 0.000 0.452 187 I N 6.255 126.831 120.570 0.011 0.000 2.297 187 I HA 0.333 4.502 4.170 -0.001 0.000 0.291 187 I C -0.257 175.760 176.117 -0.166 0.000 1.033 187 I CA -0.247 60.994 61.300 -0.099 0.000 1.253 187 I CB 1.019 38.951 38.000 -0.114 0.000 1.396 187 I HN 0.365 nan 8.210 nan 0.000 0.476 188 L N 7.037 128.139 121.223 -0.203 0.000 2.259 188 L HA 0.296 4.635 4.340 -0.001 0.000 0.288 188 L C -0.402 176.324 176.870 -0.239 0.000 1.051 188 L CA -0.649 54.068 54.840 -0.204 0.000 0.824 188 L CB -0.081 41.852 42.059 -0.209 0.000 1.206 188 L HN 0.543 nan 8.230 nan 0.000 0.429 189 H N 3.920 122.953 119.070 -0.062 0.000 3.004 189 H HA 0.288 4.843 4.556 -0.001 0.000 0.267 189 H C -0.093 175.200 175.328 -0.058 0.000 1.165 189 H CA -0.298 55.731 56.048 -0.033 0.000 1.450 189 H CB 0.207 29.969 29.762 0.000 0.000 1.488 189 H HN 0.421 nan 8.280 nan 0.000 0.478 190 L N 2.922 124.150 121.223 0.010 0.000 2.456 190 L HA 0.091 4.431 4.340 -0.001 0.000 0.272 190 L C 0.764 177.640 176.870 0.010 0.000 1.189 190 L CA -0.225 54.597 54.840 -0.030 0.000 0.846 190 L CB 0.454 42.501 42.059 -0.019 0.000 1.111 190 L HN 0.540 nan 8.230 nan 0.000 0.475 191 K N 1.723 122.120 120.400 -0.006 0.000 2.440 191 K HA -0.067 4.252 4.320 -0.001 0.000 0.270 191 K C 1.153 177.770 176.600 0.027 0.000 0.980 191 K CA 0.078 56.376 56.287 0.019 0.000 0.953 191 K CB 0.530 33.040 32.500 0.018 0.000 0.925 191 K HN 0.675 nan 8.250 nan 0.000 0.497 192 E N 1.320 121.539 120.200 0.031 0.000 2.268 192 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 192 E C 0.473 177.088 176.600 0.026 0.000 0.995 192 E CA 1.382 57.800 56.400 0.028 0.000 0.836 192 E CB 0.026 29.743 29.700 0.028 0.000 0.763 192 E HN 0.610 nan 8.360 nan 0.000 0.491 193 D N 0.337 120.755 120.400 0.029 0.000 2.342 193 D HA -0.051 4.589 4.640 -0.001 0.000 0.221 193 D C 0.581 176.899 176.300 0.031 0.000 1.101 193 D CA -0.005 54.011 54.000 0.027 0.000 0.837 193 D CB 0.240 41.060 40.800 0.032 0.000 0.938 193 D HN 0.094 nan 8.370 nan 0.000 0.508 194 Q N 0.277 120.103 119.800 0.043 0.000 2.155 194 Q HA 0.098 4.438 4.340 -0.001 0.000 0.273 194 Q C 0.907 176.956 176.000 0.082 0.000 0.857 194 Q CA 0.139 55.998 55.803 0.093 0.000 1.116 194 Q CB 0.809 29.629 28.738 0.136 0.000 1.209 194 Q HN 0.407 nan 8.270 nan 0.000 0.460 195 T N -2.837 111.725 114.554 0.014 0.000 3.160 195 T HA -0.091 4.258 4.350 -0.001 0.000 0.257 195 T C 1.461 176.133 174.700 -0.047 0.000 1.147 195 T CA 0.743 62.848 62.100 0.008 0.000 1.064 195 T CB 0.035 68.906 68.868 0.005 0.000 0.949 195 T HN 0.478 nan 8.240 nan 0.000 0.526 196 E N 0.638 120.742 120.200 -0.161 0.000 2.204 196 E HA -0.227 4.123 4.350 -0.001 0.000 0.195 196 E C 1.042 177.461 176.600 -0.302 0.000 0.990 196 E CA 0.955 57.190 56.400 -0.275 0.000 0.821 196 E CB -0.795 28.658 29.700 -0.412 0.000 0.750 196 E HN 0.730 nan 8.360 nan 0.000 0.477 197 Y N 0.743 121.075 120.300 0.053 0.000 2.632 197 Y HA 0.107 4.656 4.550 -0.002 0.000 0.301 197 Y C 1.696 177.640 175.900 0.074 0.000 1.172 197 Y CA 0.216 58.378 58.100 0.103 0.000 1.328 197 Y CB 0.146 38.704 38.460 0.164 0.000 1.016 197 Y HN 0.039 nan 8.280 nan 0.000 0.529 198 L N -0.567 120.722 121.223 0.109 0.000 2.585 198 L HA 0.087 4.427 4.340 -0.001 0.000 0.226 198 L C 0.380 177.280 176.870 0.050 0.000 1.113 198 L CA 0.089 54.974 54.840 0.076 0.000 0.876 198 L CB 0.072 42.160 42.059 0.048 0.000 1.072 198 L HN 0.007 nan 8.230 nan 0.000 0.468 199 E N 1.068 121.283 120.200 0.026 0.000 2.259 199 E HA -0.025 4.324 4.350 -0.001 0.000 0.281 199 E C 0.681 177.296 176.600 0.025 0.000 1.037 199 E CA 0.049 56.455 56.400 0.010 0.000 0.854 199 E CB 1.645 31.331 29.700 -0.023 0.000 1.051 199 E HN 0.174 nan 8.360 nan 0.000 0.409 200 E N 4.502 124.718 120.200 0.026 0.000 2.086 200 E HA -0.292 4.057 4.350 -0.001 0.000 0.200 200 E C 1.680 178.292 176.600 0.021 0.000 1.012 200 E CA 1.822 58.240 56.400 0.030 0.000 0.812 200 E CB 0.134 29.849 29.700 0.025 0.000 0.743 200 E HN 0.473 nan 8.360 nan 0.000 0.453 201 R N -0.048 120.457 120.500 0.009 0.000 2.115 201 R HA -0.090 4.249 4.340 -0.001 0.000 0.230 201 R C 2.363 178.665 176.300 0.004 0.000 1.111 201 R CA 1.296 57.397 56.100 0.002 0.000 0.976 201 R CB -0.384 29.913 30.300 -0.005 0.000 0.870 201 R HN -0.011 nan 8.270 nan 0.000 0.445 202 R N 1.610 122.111 120.500 0.002 0.000 2.075 202 R HA 0.063 4.402 4.340 -0.001 0.000 0.232 202 R C 2.082 178.415 176.300 0.055 0.000 1.126 202 R CA 1.448 57.551 56.100 0.005 0.000 0.963 202 R CB -0.504 29.766 30.300 -0.049 0.000 0.858 202 R HN 0.352 nan 8.270 nan 0.000 0.435 203 I N 0.480 121.092 120.570 0.070 0.000 2.179 203 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 203 I C 2.212 178.353 176.117 0.039 0.000 1.088 203 I CA 1.495 62.844 61.300 0.081 0.000 1.357 203 I CB -0.277 37.772 38.000 0.081 0.000 1.051 203 I HN 0.162 nan 8.210 nan 0.000 0.409 204 K N 0.540 120.954 120.400 0.024 0.000 2.032 204 K HA -0.279 4.040 4.320 -0.001 0.000 0.209 204 K C 2.104 178.699 176.600 -0.009 0.000 1.048 204 K CA 1.938 58.227 56.287 0.003 0.000 0.927 204 K CB -0.225 32.275 32.500 -0.001 0.000 0.712 204 K HN 0.352 nan 8.250 nan 0.000 0.441 205 E N 0.987 121.186 120.200 -0.002 0.000 2.058 205 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 205 E C 1.913 178.507 176.600 -0.010 0.000 0.997 205 E CA 1.349 57.742 56.400 -0.012 0.000 0.801 205 E CB -0.056 29.644 29.700 -0.000 0.000 0.746 205 E HN 0.280 nan 8.360 nan 0.000 0.450 206 I N 0.376 120.964 120.570 0.030 0.000 2.353 206 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 206 I C 2.368 178.499 176.117 0.025 0.000 1.119 206 I CA 0.446 61.785 61.300 0.065 0.000 1.417 206 I CB -0.020 38.030 38.000 0.082 0.000 1.078 206 I HN 0.062 nan 8.210 nan 0.000 0.421 207 V N 1.108 121.014 119.914 -0.013 0.000 2.358 207 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 207 V C 2.520 178.571 176.094 -0.072 0.000 1.047 207 V CA 1.928 64.205 62.300 -0.037 0.000 1.035 207 V CB -0.627 31.175 31.823 -0.034 0.000 0.658 207 V HN 0.418 nan 8.190 nan 0.000 0.452 208 K N 0.507 120.856 120.400 -0.084 0.000 2.097 208 K HA -0.229 4.090 4.320 -0.001 0.000 0.205 208 K C 2.252 178.750 176.600 -0.171 0.000 1.050 208 K CA 1.781 57.989 56.287 -0.132 0.000 0.938 208 K CB -0.137 32.301 32.500 -0.104 0.000 0.718 208 K HN 0.390 nan 8.250 nan 0.000 0.442 209 K N -0.760 119.535 120.400 -0.175 0.000 2.057 209 K HA -0.147 4.173 4.320 -0.001 0.000 0.206 209 K C 1.335 177.693 176.600 -0.404 0.000 1.050 209 K CA 1.433 57.531 56.287 -0.315 0.000 0.935 209 K CB 0.099 32.348 32.500 -0.419 0.000 0.715 209 K HN 0.341 nan 8.250 nan 0.000 0.439 210 H N -1.932 117.093 119.070 -0.074 0.000 3.241 210 H HA 0.257 4.812 4.556 -0.000 0.000 0.260 210 H C 0.315 175.602 175.328 -0.068 0.000 1.084 210 H CA 0.185 56.196 56.048 -0.062 0.000 1.203 210 H CB 1.387 31.105 29.762 -0.072 0.000 1.524 210 H HN 0.046 nan 8.280 nan 0.000 0.521 211 S N 0.457 116.154 115.700 -0.005 0.000 2.952 211 S HA 0.087 4.556 4.470 -0.001 0.000 0.251 211 S C 1.524 176.054 174.600 -0.117 0.000 1.021 211 S CA -0.259 57.924 58.200 -0.029 0.000 1.067 211 S CB 1.240 64.425 63.200 -0.024 0.000 1.002 211 S HN 0.244 nan 8.310 nan 0.000 0.574 212 Q N 0.353 119.988 119.800 -0.273 0.000 2.173 212 Q HA -0.134 4.205 4.340 -0.001 0.000 0.208 212 Q C 0.164 175.814 176.000 -0.583 0.000 0.989 212 Q CA 1.685 57.145 55.803 -0.573 0.000 0.872 212 Q CB -0.110 27.972 28.738 -1.093 0.000 0.909 212 Q HN 0.611 nan 8.270 nan 0.000 0.420 213 F N -0.588 119.358 119.950 -0.007 0.000 2.654 213 F HA 0.219 4.743 4.527 -0.005 0.000 0.303 213 F C 0.408 176.200 175.800 -0.013 0.000 1.099 213 F CA -0.548 57.444 58.000 -0.014 0.000 1.270 213 F CB 0.401 39.391 39.000 -0.017 0.000 1.024 213 F HN -0.110 nan 8.300 nan 0.000 0.548 214 I N 1.084 121.714 120.570 0.100 0.000 2.845 214 I HA -0.077 4.093 4.170 -0.001 0.000 0.296 214 I C 1.659 177.804 176.117 0.047 0.000 1.216 214 I CA 0.565 61.919 61.300 0.091 0.000 1.438 214 I CB 0.124 38.178 38.000 0.091 0.000 1.342 214 I HN 0.293 nan 8.210 nan 0.000 0.577 215 G N 6.448 115.229 108.800 -0.032 0.000 3.327 215 G HA2 0.088 4.047 3.960 -0.001 0.000 0.240 215 G HA3 0.088 4.047 3.960 -0.001 0.000 0.240 215 G C -0.117 174.427 174.900 -0.593 0.000 1.222 215 G CA 0.107 45.039 45.100 -0.281 0.000 0.871 215 G HN 0.533 nan 8.290 nan 0.000 0.525 216 Y N -0.562 119.760 120.300 0.037 0.000 2.553 216 Y HA 0.433 4.983 4.550 -0.000 0.000 0.347 216 Y C -2.164 173.765 175.900 0.049 0.000 1.019 216 Y CA -2.567 55.559 58.100 0.044 0.000 1.032 216 Y CB 2.252 40.737 38.460 0.041 0.000 1.284 216 Y HN -0.118 nan 8.280 nan 0.000 0.466 217 P HA 0.274 nan 4.420 nan 0.000 0.276 217 P C -0.785 176.598 177.300 0.139 0.000 1.230 217 P CA 0.227 63.407 63.100 0.132 0.000 0.776 217 P CB 1.018 32.785 31.700 0.112 0.000 0.888 218 I N 2.503 123.127 120.570 0.090 0.000 2.355 218 I HA 0.208 4.378 4.170 -0.001 0.000 0.288 218 I C 0.294 176.452 176.117 0.068 0.000 0.999 218 I CA -0.200 61.146 61.300 0.077 0.000 1.163 218 I CB 1.378 39.408 38.000 0.049 0.000 1.316 218 I HN 0.163 nan 8.210 nan 0.000 0.454 219 T N 7.234 121.844 114.554 0.094 0.000 2.756 219 T HA 0.356 4.705 4.350 -0.001 0.000 0.290 219 T C -0.403 174.419 174.700 0.204 0.000 0.985 219 T CA -0.367 61.813 62.100 0.134 0.000 0.955 219 T CB 1.108 70.075 68.868 0.165 0.000 0.930 219 T HN 0.221 nan 8.240 nan 0.000 0.451 220 L N 5.459 126.777 121.223 0.158 0.000 2.261 220 L HA 0.520 4.859 4.340 -0.001 0.000 0.289 220 L C -0.897 176.133 176.870 0.267 0.000 1.059 220 L CA -0.518 54.425 54.840 0.171 0.000 0.816 220 L CB -0.585 41.527 42.059 0.088 0.000 1.191 220 L HN 0.383 nan 8.230 nan 0.000 0.431 221 F N 4.318 124.262 119.950 -0.009 0.000 2.459 221 F HA 0.309 4.835 4.527 -0.002 0.000 0.346 221 F C 0.638 176.436 175.800 -0.003 0.000 1.128 221 F CA -0.259 57.736 58.000 -0.010 0.000 1.268 221 F CB 0.754 39.750 39.000 -0.008 0.000 1.161 221 F HN 0.187 nan 8.300 nan 0.000 0.583 222 V N 2.485 122.472 119.914 0.121 0.000 2.713 222 V HA 0.324 4.444 4.120 -0.001 0.000 0.307 222 V C 0.082 176.217 176.094 0.069 0.000 1.052 222 V CA -0.956 61.381 62.300 0.062 0.000 0.967 222 V CB 1.637 33.462 31.823 0.003 0.000 1.019 222 V HN 0.681 nan 8.190 nan 0.000 0.459 223 E N 0.000 120.231 120.200 0.052 0.000 2.725 223 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 223 E CA 0.000 56.428 56.400 0.047 0.000 0.976 223 E CB 0.000 29.727 29.700 0.045 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440