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 1uyk_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 TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 0.000 176.625 176.600 0.042 0.000 1.382 16 E CA 0.000 56.415 56.400 0.025 0.000 0.976 16 E CB 0.000 29.711 29.700 0.018 0.000 0.812 17 V N 3.163 123.096 119.914 0.032 0.000 2.530 17 V HA 0.243 4.384 4.120 0.035 0.000 0.282 17 V C 0.249 176.357 176.094 0.022 0.000 1.048 17 V CA -0.102 62.223 62.300 0.042 0.000 0.997 17 V CB 0.948 32.786 31.823 0.024 0.000 0.987 17 V HN 0.686 nan 8.190 nan 0.000 0.477 18 E N 2.340 122.583 120.200 0.072 0.000 2.204 18 E HA 0.506 4.878 4.350 0.035 0.000 0.276 18 E C -0.674 175.896 176.600 -0.049 0.000 0.974 18 E CA -0.506 55.889 56.400 -0.009 0.000 0.815 18 E CB 1.730 31.498 29.700 0.113 0.000 1.119 18 E HN 0.686 nan 8.360 nan 0.000 0.393 19 T N 2.870 117.228 114.554 -0.328 0.000 2.792 19 T HA 0.486 4.857 4.350 0.035 0.000 0.280 19 T C -0.970 173.363 174.700 -0.613 0.000 0.990 19 T CA -0.517 61.383 62.100 -0.333 0.000 0.960 19 T CB 0.285 69.000 68.868 -0.254 0.000 0.939 19 T HN 0.193 nan 8.240 nan 0.000 0.439 20 F N 1.382 120.887 119.950 -0.741 0.000 2.546 20 F HA 0.706 5.254 4.527 0.036 0.000 0.320 20 F C 0.429 175.736 175.800 -0.823 0.000 1.076 20 F CA -1.199 56.292 58.000 -0.849 0.000 0.928 20 F CB 1.443 39.614 39.000 -1.382 0.000 1.189 20 F HN 0.621 nan 8.300 nan 0.000 0.465 21 A N 2.230 124.873 122.820 -0.294 0.000 2.327 21 A HA 0.630 4.971 4.320 0.035 0.000 0.283 21 A C -0.893 176.679 177.584 -0.020 0.000 1.127 21 A CA -0.368 51.574 52.037 -0.159 0.000 0.810 21 A CB 0.023 18.991 19.000 -0.053 0.000 1.066 21 A HN 0.524 nan 8.150 nan 0.000 0.492 22 F N 1.351 121.422 119.950 0.201 0.000 2.506 22 F HA 0.111 4.660 4.527 0.037 0.000 0.351 22 F C 1.509 177.400 175.800 0.152 0.000 1.136 22 F CA 0.520 58.697 58.000 0.294 0.000 1.298 22 F CB 0.557 39.688 39.000 0.218 0.000 1.145 22 F HN 0.534 nan 8.300 nan 0.000 0.593 23 Q N 1.751 121.764 119.800 0.354 0.000 2.352 23 Q HA -0.071 4.290 4.340 0.035 0.000 0.326 23 Q C 1.203 177.287 176.000 0.140 0.000 1.135 23 Q CA 0.608 56.526 55.803 0.190 0.000 1.000 23 Q CB 0.246 29.073 28.738 0.149 0.000 1.237 23 Q HN 0.899 nan 8.270 nan 0.000 0.409 24 A N 3.521 126.389 122.820 0.080 0.000 1.883 24 A HA -0.260 4.081 4.320 0.035 0.000 0.217 24 A C 1.798 179.381 177.584 -0.002 0.000 1.186 24 A CA 1.929 53.989 52.037 0.039 0.000 0.624 24 A CB -0.310 18.704 19.000 0.025 0.000 0.822 24 A HN 0.784 nan 8.150 nan 0.000 0.444 25 E N 0.158 120.354 120.200 -0.008 0.000 2.114 25 E HA -0.215 4.156 4.350 0.035 0.000 0.199 25 E C 1.811 178.348 176.600 -0.104 0.000 1.008 25 E CA 1.506 57.880 56.400 -0.043 0.000 0.810 25 E CB -0.375 29.309 29.700 -0.026 0.000 0.739 25 E HN 0.590 nan 8.360 nan 0.000 0.456 26 I N 0.766 121.262 120.570 -0.123 0.000 2.090 26 I HA -0.212 3.979 4.170 0.035 0.000 0.236 26 I C 2.341 178.219 176.117 -0.398 0.000 1.064 26 I CA 1.485 62.598 61.300 -0.313 0.000 1.324 26 I CB -1.689 36.169 38.000 -0.236 0.000 1.044 26 I HN 0.102 nan 8.210 nan 0.000 0.399 27 A N 0.225 122.886 122.820 -0.266 0.000 1.927 27 A HA -0.324 4.017 4.320 0.035 0.000 0.220 27 A C 2.371 179.852 177.584 -0.171 0.000 1.185 27 A CA 2.424 54.337 52.037 -0.207 0.000 0.639 27 A CB -0.977 18.008 19.000 -0.024 0.000 0.820 27 A HN 0.633 nan 8.150 nan 0.000 0.451 28 Q N -1.036 118.686 119.800 -0.130 0.000 2.079 28 Q HA -0.143 4.218 4.340 0.035 0.000 0.200 28 Q C 1.993 177.909 176.000 -0.140 0.000 0.974 28 Q CA 1.645 57.381 55.803 -0.112 0.000 0.840 28 Q CB -0.224 28.463 28.738 -0.085 0.000 0.898 28 Q HN 0.605 nan 8.270 nan 0.000 0.430 29 L N 0.139 121.255 121.223 -0.177 0.000 2.072 29 L HA -0.078 4.283 4.340 0.035 0.000 0.205 29 L C 2.142 178.914 176.870 -0.163 0.000 1.079 29 L CA 1.562 56.312 54.840 -0.149 0.000 0.752 29 L CB -0.268 41.706 42.059 -0.142 0.000 0.906 29 L HN 0.294 nan 8.230 nan 0.000 0.436 30 M N -0.957 118.474 119.600 -0.282 0.000 2.144 30 M HA -0.220 4.281 4.480 0.035 0.000 0.260 30 M C 2.200 178.398 176.300 -0.171 0.000 1.067 30 M CA 1.995 57.127 55.300 -0.279 0.000 1.095 30 M CB -0.615 31.679 32.600 -0.510 0.000 1.365 30 M HN 0.252 nan 8.290 nan 0.000 0.406 31 S N 0.772 116.383 115.700 -0.148 0.000 2.368 31 S HA -0.087 4.404 4.470 0.035 0.000 0.224 31 S C 1.750 176.313 174.600 -0.062 0.000 1.029 31 S CA 0.984 59.131 58.200 -0.088 0.000 0.988 31 S CB -0.360 62.795 63.200 -0.075 0.000 0.838 31 S HN 0.306 nan 8.310 nan 0.000 0.462 32 L N 2.396 123.573 121.223 -0.077 0.000 1.976 32 L HA -0.024 4.337 4.340 0.035 0.000 0.209 32 L C 1.987 178.827 176.870 -0.050 0.000 1.071 32 L CA 1.626 56.421 54.840 -0.075 0.000 0.746 32 L CB -0.860 41.130 42.059 -0.115 0.000 0.890 32 L HN 0.272 nan 8.230 nan 0.000 0.432 33 I N -0.596 119.958 120.570 -0.027 0.000 2.145 33 I HA -0.386 3.805 4.170 0.035 0.000 0.244 33 I C 2.424 178.557 176.117 0.027 0.000 1.075 33 I CA 1.962 63.269 61.300 0.011 0.000 1.332 33 I CB -0.401 37.640 38.000 0.068 0.000 1.033 33 I HN 0.299 nan 8.210 nan 0.000 0.410 34 I N 0.506 121.090 120.570 0.025 0.000 2.676 34 I HA -0.214 3.978 4.170 0.035 0.000 0.259 34 I C 1.937 178.078 176.117 0.039 0.000 1.194 34 I CA 0.954 62.279 61.300 0.042 0.000 1.473 34 I CB -0.346 37.672 38.000 0.030 0.000 1.096 34 I HN 0.334 nan 8.210 nan 0.000 0.443 35 N N -0.193 118.521 118.700 0.023 0.000 2.436 35 N HA 0.024 4.785 4.740 0.035 0.000 0.178 35 N C 0.662 176.212 175.510 0.066 0.000 1.026 35 N CA 0.438 53.512 53.050 0.039 0.000 0.880 35 N CB -0.273 38.225 38.487 0.018 0.000 1.061 35 N HN 0.103 nan 8.380 nan 0.000 0.434 36 T N 2.228 116.809 114.554 0.046 0.000 2.905 36 T HA -0.080 4.291 4.350 0.035 0.000 0.299 36 T C -0.059 174.729 174.700 0.146 0.000 1.024 36 T CA 0.050 62.196 62.100 0.076 0.000 1.151 36 T CB -0.098 68.772 68.868 0.004 0.000 0.987 36 T HN 0.046 nan 8.240 nan 0.000 0.535 37 F N 5.683 125.677 119.950 0.074 0.000 2.471 37 F HA 0.459 5.008 4.527 0.036 0.000 0.365 37 F C -0.461 175.458 175.800 0.200 0.000 1.095 37 F CA -0.804 57.260 58.000 0.105 0.000 1.174 37 F CB 0.038 39.079 39.000 0.068 0.000 1.105 37 F HN 0.597 nan 8.300 nan 0.000 0.535 38 Y N 4.650 124.577 120.300 -0.622 0.000 2.376 38 Y HA 0.234 4.801 4.550 0.029 0.000 0.321 38 Y C -0.149 175.460 175.900 -0.484 0.000 1.189 38 Y CA -0.577 57.253 58.100 -0.450 0.000 1.069 38 Y CB 1.262 39.629 38.460 -0.155 0.000 1.292 38 Y HN 0.473 nan 8.280 nan 0.000 0.430 39 S N 2.978 118.238 115.700 -0.732 0.000 2.377 39 S HA -0.121 4.370 4.470 0.035 0.000 0.223 39 S C 0.910 175.265 174.600 -0.409 0.000 1.030 39 S CA 0.777 58.680 58.200 -0.495 0.000 0.970 39 S CB -0.275 62.708 63.200 -0.362 0.000 0.830 39 S HN 0.773 nan 8.310 nan 0.000 0.473 40 N N 1.960 120.208 118.700 -0.753 0.000 2.921 40 N HA -0.053 4.708 4.740 0.035 0.000 0.325 40 N C 0.839 176.362 175.510 0.022 0.000 1.194 40 N CA 0.013 52.827 53.050 -0.393 0.000 1.184 40 N CB 0.044 38.291 38.487 -0.398 0.000 1.433 40 N HN 0.374 nan 8.380 nan 0.000 0.539 41 K N 0.612 121.070 120.400 0.097 0.000 2.103 41 K HA -0.180 4.161 4.320 0.035 0.000 0.204 41 K C 1.699 178.425 176.600 0.209 0.000 1.052 41 K CA 0.965 57.370 56.287 0.197 0.000 0.945 41 K CB 0.001 32.594 32.500 0.155 0.000 0.722 41 K HN 0.547 nan 8.250 nan 0.000 0.443 42 E N 2.077 122.405 120.200 0.214 0.000 2.324 42 E HA -0.243 4.129 4.350 0.035 0.000 0.205 42 E C 1.640 178.127 176.600 -0.189 0.000 1.031 42 E CA 1.643 58.115 56.400 0.120 0.000 0.836 42 E CB -0.700 29.181 29.700 0.301 0.000 0.742 42 E HN 0.448 nan 8.360 nan 0.000 0.491 43 I N -0.143 120.345 120.570 -0.136 0.000 3.083 43 I HA -0.072 4.119 4.170 0.035 0.000 0.273 43 I C 2.034 177.979 176.117 -0.287 0.000 1.297 43 I CA 0.658 61.782 61.300 -0.294 0.000 1.452 43 I CB -1.111 36.765 38.000 -0.206 0.000 1.078 43 I HN 0.225 nan 8.210 nan 0.000 0.484 44 F N 0.101 119.935 119.950 -0.193 0.000 2.269 44 F HA -0.070 4.480 4.527 0.039 0.000 0.301 44 F C 1.843 177.524 175.800 -0.198 0.000 1.082 44 F CA 1.105 58.976 58.000 -0.214 0.000 1.360 44 F CB -0.908 37.927 39.000 -0.275 0.000 1.041 44 F HN 0.185 nan 8.300 nan 0.000 0.512 45 L N 2.054 122.466 121.223 -1.352 0.000 2.044 45 L HA -0.023 4.338 4.340 0.035 0.000 0.205 45 L C 2.754 179.381 176.870 -0.404 0.000 1.075 45 L CA 1.940 56.230 54.840 -0.916 0.000 0.747 45 L CB -0.784 40.746 42.059 -0.881 0.000 0.903 45 L HN 0.313 nan 8.230 nan 0.000 0.435 46 R N -1.310 118.989 120.500 -0.336 0.000 2.339 46 R HA -0.011 4.351 4.340 0.035 0.000 0.199 46 R C 1.365 177.577 176.300 -0.147 0.000 1.018 46 R CA 0.859 56.852 56.100 -0.179 0.000 1.036 46 R CB -0.447 29.779 30.300 -0.124 0.000 0.899 46 R HN 0.322 nan 8.270 nan 0.000 0.473 47 E N 1.131 121.230 120.200 -0.169 0.000 2.166 47 E HA 0.034 4.405 4.350 0.035 0.000 0.192 47 E C 2.023 178.569 176.600 -0.090 0.000 0.967 47 E CA 0.630 56.961 56.400 -0.115 0.000 0.840 47 E CB -0.019 29.616 29.700 -0.110 0.000 0.795 47 E HN 0.373 nan 8.360 nan 0.000 0.470 48 L N 0.611 121.775 121.223 -0.098 0.000 2.072 48 L HA -0.045 4.317 4.340 0.035 0.000 0.205 48 L C 2.536 179.368 176.870 -0.063 0.000 1.079 48 L CA 0.827 55.628 54.840 -0.065 0.000 0.752 48 L CB -0.387 41.644 42.059 -0.046 0.000 0.906 48 L HN 0.048 nan 8.230 nan 0.000 0.436 49 I N -0.629 119.896 120.570 -0.076 0.000 2.286 49 I HA -0.288 3.903 4.170 0.035 0.000 0.248 49 I C 2.838 178.934 176.117 -0.035 0.000 1.115 49 I CA 1.388 62.657 61.300 -0.052 0.000 1.392 49 I CB -0.228 37.742 38.000 -0.050 0.000 1.065 49 I HN 0.243 nan 8.210 nan 0.000 0.418 50 S N 1.031 116.707 115.700 -0.039 0.000 2.387 50 S HA -0.145 4.346 4.470 0.035 0.000 0.226 50 S C 1.833 176.413 174.600 -0.034 0.000 1.026 50 S CA 1.417 59.603 58.200 -0.023 0.000 0.972 50 S CB -0.248 62.933 63.200 -0.032 0.000 0.814 50 S HN 0.379 nan 8.310 nan 0.000 0.477 51 N N 1.374 120.045 118.700 -0.048 0.000 2.166 51 N HA 0.034 4.796 4.740 0.035 0.000 0.186 51 N C 1.919 177.385 175.510 -0.073 0.000 1.019 51 N CA 1.389 54.406 53.050 -0.056 0.000 0.856 51 N CB -0.696 37.761 38.487 -0.051 0.000 0.993 51 N HN 0.359 nan 8.380 nan 0.000 0.426 52 S N -0.231 115.423 115.700 -0.077 0.000 2.355 52 S HA -0.093 4.398 4.470 0.035 0.000 0.222 52 S C 2.048 176.560 174.600 -0.147 0.000 1.031 52 S CA 0.984 59.117 58.200 -0.112 0.000 0.993 52 S CB -0.479 62.661 63.200 -0.099 0.000 0.859 52 S HN 0.364 nan 8.310 nan 0.000 0.453 53 S N 1.527 117.175 115.700 -0.086 0.000 2.368 53 S HA -0.230 4.261 4.470 0.035 0.000 0.226 53 S C 1.497 176.081 174.600 -0.027 0.000 1.044 53 S CA 1.910 60.092 58.200 -0.029 0.000 1.062 53 S CB -0.742 62.520 63.200 0.104 0.000 0.931 53 S HN 0.436 nan 8.310 nan 0.000 0.440 54 D N 1.237 121.620 120.400 -0.028 0.000 2.123 54 D HA -0.050 4.611 4.640 0.035 0.000 0.196 54 D C 2.229 178.497 176.300 -0.054 0.000 0.992 54 D CA 1.372 55.356 54.000 -0.026 0.000 0.833 54 D CB -0.795 39.984 40.800 -0.035 0.000 0.954 54 D HN 0.512 nan 8.370 nan 0.000 0.455 55 A N 0.404 123.168 122.820 -0.094 0.000 1.933 55 A HA -0.120 4.221 4.320 0.035 0.000 0.218 55 A C 2.374 179.867 177.584 -0.151 0.000 1.175 55 A CA 0.941 52.911 52.037 -0.112 0.000 0.628 55 A CB -0.648 18.276 19.000 -0.127 0.000 0.814 55 A HN 0.205 nan 8.150 nan 0.000 0.444 56 L N -0.900 120.166 121.223 -0.261 0.000 2.068 56 L HA -0.115 4.246 4.340 0.035 0.000 0.204 56 L C 1.965 178.752 176.870 -0.139 0.000 1.076 56 L CA 1.115 55.721 54.840 -0.390 0.000 0.753 56 L CB -0.608 40.854 42.059 -0.995 0.000 0.910 56 L HN 0.224 nan 8.230 nan 0.000 0.439 57 D N 0.174 120.585 120.400 0.019 0.000 2.239 57 D HA -0.242 4.419 4.640 0.035 0.000 0.202 57 D C 2.038 178.400 176.300 0.103 0.000 0.993 57 D CA 1.255 55.353 54.000 0.164 0.000 0.874 57 D CB 0.011 40.886 40.800 0.125 0.000 0.922 57 D HN 0.243 nan 8.370 nan 0.000 0.464 58 K N -0.341 120.083 120.400 0.041 0.000 2.044 58 K HA -0.033 4.308 4.320 0.035 0.000 0.204 58 K C 2.035 178.686 176.600 0.086 0.000 1.045 58 K CA 0.171 56.495 56.287 0.062 0.000 0.951 58 K CB -0.055 32.455 32.500 0.017 0.000 0.738 58 K HN -0.037 nan 8.250 nan 0.000 0.443 59 I N 1.777 122.354 120.570 0.011 0.000 2.394 59 I HA -0.202 3.989 4.170 0.035 0.000 0.251 59 I C 2.295 178.430 176.117 0.029 0.000 1.136 59 I CA 1.200 62.493 61.300 -0.011 0.000 1.425 59 I CB -0.243 37.710 38.000 -0.079 0.000 1.079 59 I HN 0.125 nan 8.210 nan 0.000 0.425 60 R N -0.829 119.714 120.500 0.072 0.000 2.080 60 R HA -0.275 4.086 4.340 0.035 0.000 0.236 60 R C 2.495 178.863 176.300 0.113 0.000 1.137 60 R CA 2.155 58.317 56.100 0.105 0.000 0.943 60 R CB -0.779 29.624 30.300 0.171 0.000 0.846 60 R HN 0.436 nan 8.270 nan 0.000 0.431 61 Y N 1.730 122.044 120.300 0.023 0.000 2.128 61 Y HA -0.229 4.343 4.550 0.036 0.000 0.284 61 Y C 1.943 177.845 175.900 0.004 0.000 1.154 61 Y CA 2.151 60.259 58.100 0.013 0.000 1.149 61 Y CB -0.183 38.285 38.460 0.012 0.000 0.976 61 Y HN 0.206 nan 8.280 nan 0.000 0.505 62 E N -0.688 119.536 120.200 0.039 0.000 2.209 62 E HA -0.200 4.171 4.350 0.035 0.000 0.196 62 E C 2.235 178.748 176.600 -0.144 0.000 0.993 62 E CA 1.368 57.728 56.400 -0.067 0.000 0.819 62 E CB -0.242 29.480 29.700 0.036 0.000 0.745 62 E HN 0.590 nan 8.360 nan 0.000 0.477 63 S N 0.222 115.862 115.700 -0.100 0.000 2.496 63 S HA 0.012 4.503 4.470 0.035 0.000 0.224 63 S C 1.945 176.484 174.600 -0.101 0.000 0.996 63 S CA 0.119 58.272 58.200 -0.079 0.000 0.927 63 S CB -0.168 63.009 63.200 -0.040 0.000 0.774 63 S HN 0.167 nan 8.310 nan 0.000 0.524 64 L N 1.790 122.916 121.223 -0.162 0.000 2.201 64 L HA -0.020 4.341 4.340 0.035 0.000 0.212 64 L C 2.542 179.318 176.870 -0.156 0.000 1.105 64 L CA 1.545 56.291 54.840 -0.157 0.000 0.775 64 L CB -0.692 41.253 42.059 -0.192 0.000 0.913 64 L HN 0.593 nan 8.230 nan 0.000 0.440 65 T N -5.472 108.966 114.554 -0.193 0.000 3.054 65 T HA 0.086 4.457 4.350 0.035 0.000 0.255 65 T C 0.167 174.814 174.700 -0.088 0.000 1.035 65 T CA -0.225 61.793 62.100 -0.136 0.000 0.941 65 T CB 0.281 69.053 68.868 -0.160 0.000 1.026 65 T HN 0.037 nan 8.240 nan 0.000 0.533 66 D N 0.840 121.191 120.400 -0.082 0.000 2.445 66 D HA 0.311 4.972 4.640 0.035 0.000 0.236 66 D C -2.581 173.692 176.300 -0.045 0.000 1.315 66 D CA -1.852 52.117 54.000 -0.051 0.000 0.924 66 D CB 1.646 42.422 40.800 -0.040 0.000 1.447 66 D HN -0.169 nan 8.370 nan 0.000 0.532 67 P HA -0.147 nan 4.420 nan 0.000 0.218 67 P C 1.438 178.724 177.300 -0.023 0.000 1.146 67 P CA 1.205 64.287 63.100 -0.030 0.000 0.813 67 P CB 0.289 31.974 31.700 -0.025 0.000 0.778 68 S N -0.591 115.097 115.700 -0.020 0.000 2.469 68 S HA -0.155 4.336 4.470 0.035 0.000 0.238 68 S C 1.750 176.338 174.600 -0.019 0.000 0.998 68 S CA 0.921 59.112 58.200 -0.015 0.000 0.957 68 S CB -0.849 62.344 63.200 -0.010 0.000 0.764 68 S HN 0.147 nan 8.310 nan 0.000 0.514 69 K N 0.675 121.059 120.400 -0.027 0.000 2.173 69 K HA -0.006 4.335 4.320 0.035 0.000 0.207 69 K C 1.280 177.854 176.600 -0.044 0.000 1.046 69 K CA 1.480 57.745 56.287 -0.038 0.000 0.929 69 K CB -0.382 32.092 32.500 -0.044 0.000 0.720 69 K HN 0.451 nan 8.250 nan 0.000 0.453 70 L N 0.514 121.717 121.223 -0.033 0.000 2.700 70 L HA 0.033 4.394 4.340 0.035 0.000 0.234 70 L C 0.746 177.604 176.870 -0.020 0.000 1.156 70 L CA -0.323 54.499 54.840 -0.029 0.000 0.946 70 L CB 0.192 42.240 42.059 -0.020 0.000 1.216 70 L HN 0.012 nan 8.230 nan 0.000 0.493 71 D N 0.451 120.840 120.400 -0.018 0.000 2.104 71 D HA -0.182 4.479 4.640 0.035 0.000 0.194 71 D C 2.203 178.496 176.300 -0.013 0.000 0.994 71 D CA 1.866 55.859 54.000 -0.012 0.000 0.830 71 D CB -0.080 40.715 40.800 -0.009 0.000 0.959 71 D HN 0.307 nan 8.370 nan 0.000 0.452 72 S N -0.537 115.151 115.700 -0.020 0.000 2.571 72 S HA 0.176 4.667 4.470 0.035 0.000 0.245 72 S C 1.075 175.661 174.600 -0.024 0.000 0.976 72 S CA 0.498 58.685 58.200 -0.022 0.000 0.954 72 S CB -0.276 62.903 63.200 -0.035 0.000 0.756 72 S HN 0.389 nan 8.310 nan 0.000 0.535 73 G N 0.595 109.383 108.800 -0.020 0.000 2.404 73 G HA2 0.108 4.090 3.960 0.035 0.000 0.230 73 G HA3 0.108 4.090 3.960 0.035 0.000 0.230 73 G C -0.068 174.824 174.900 -0.014 0.000 1.516 73 G CA -0.733 44.359 45.100 -0.013 0.000 1.026 73 G HN 0.020 nan 8.290 nan 0.000 0.660 74 K N 0.204 120.608 120.400 0.006 0.000 2.228 74 K HA 0.006 4.347 4.320 0.035 0.000 0.202 74 K C 0.617 177.234 176.600 0.029 0.000 1.051 74 K CA 0.811 57.106 56.287 0.013 0.000 0.960 74 K CB 0.250 32.763 32.500 0.022 0.000 0.743 74 K HN 0.703 nan 8.250 nan 0.000 0.458 75 E N 1.864 122.093 120.200 0.049 0.000 2.299 75 E HA 0.095 4.466 4.350 0.035 0.000 0.272 75 E C -0.488 176.122 176.600 0.017 0.000 1.043 75 E CA 0.188 56.655 56.400 0.111 0.000 0.895 75 E CB 0.255 30.106 29.700 0.251 0.000 1.011 75 E HN 0.078 nan 8.360 nan 0.000 0.432 76 L N 5.670 126.941 121.223 0.079 0.000 2.287 76 L HA 0.395 4.756 4.340 0.035 0.000 0.280 76 L C 0.099 177.033 176.870 0.107 0.000 1.055 76 L CA -0.663 54.183 54.840 0.011 0.000 0.863 76 L CB -0.503 41.620 42.059 0.107 0.000 1.245 76 L HN 0.668 nan 8.230 nan 0.000 0.432 77 H N 2.403 121.477 119.070 0.006 0.000 2.977 77 H HA 0.675 5.252 4.556 0.035 0.000 0.350 77 H C -1.309 174.003 175.328 -0.026 0.000 1.238 77 H CA -1.072 55.002 56.048 0.042 0.000 1.124 77 H CB 2.200 32.003 29.762 0.068 0.000 1.866 77 H HN 0.283 nan 8.280 nan 0.000 0.550 78 I N 1.293 121.966 120.570 0.172 0.000 2.493 78 I HA 0.295 4.486 4.170 0.035 0.000 0.298 78 I C -0.513 175.697 176.117 0.155 0.000 0.998 78 I CA -0.659 60.701 61.300 0.101 0.000 1.137 78 I CB 1.872 39.898 38.000 0.043 0.000 1.310 78 I HN 0.485 nan 8.210 nan 0.000 0.445 79 N N 5.694 124.437 118.700 0.073 0.000 2.342 79 N HA 0.601 5.363 4.740 0.035 0.000 0.293 79 N C -1.392 174.054 175.510 -0.108 0.000 1.026 79 N CA -0.727 52.303 53.050 -0.034 0.000 0.857 79 N CB 2.169 40.520 38.487 -0.226 0.000 1.256 79 N HN 0.351 nan 8.380 nan 0.000 0.484 80 L N 3.246 124.422 121.223 -0.078 0.000 2.282 80 L HA 0.580 4.941 4.340 0.035 0.000 0.288 80 L C -0.541 176.235 176.870 -0.157 0.000 1.033 80 L CA -0.585 54.202 54.840 -0.089 0.000 0.807 80 L CB 0.960 43.014 42.059 -0.009 0.000 1.209 80 L HN 0.413 nan 8.230 nan 0.000 0.423 81 I N 4.658 125.110 120.570 -0.197 0.000 2.466 81 I HA 0.363 4.554 4.170 0.035 0.000 0.279 81 I C -2.497 173.586 176.117 -0.057 0.000 1.033 81 I CA -1.722 59.451 61.300 -0.211 0.000 1.123 81 I CB 1.798 39.554 38.000 -0.406 0.000 1.237 81 I HN 0.349 nan 8.210 nan 0.000 0.460 82 P HA 0.286 nan 4.420 nan 0.000 0.298 82 P C -1.238 176.087 177.300 0.042 0.000 1.314 82 P CA -0.561 62.562 63.100 0.038 0.000 0.854 82 P CB 1.609 33.348 31.700 0.065 0.000 1.019 83 N N 2.872 121.590 118.700 0.030 0.000 2.504 83 N HA 0.157 4.918 4.740 0.035 0.000 0.280 83 N C 0.232 175.762 175.510 0.034 0.000 1.052 83 N CA -0.350 52.720 53.050 0.034 0.000 0.887 83 N CB 1.401 39.903 38.487 0.025 0.000 1.323 83 N HN 0.178 nan 8.380 nan 0.000 0.509 84 K N 1.433 121.855 120.400 0.036 0.000 2.305 84 K HA -0.008 4.333 4.320 0.035 0.000 0.199 84 K C 1.757 178.378 176.600 0.034 0.000 1.047 84 K CA 0.714 57.021 56.287 0.034 0.000 0.976 84 K CB 0.397 32.916 32.500 0.030 0.000 0.765 84 K HN 0.633 nan 8.250 nan 0.000 0.474 85 Q N 0.486 120.307 119.800 0.034 0.000 2.079 85 Q HA -0.160 4.201 4.340 0.035 0.000 0.200 85 Q C 0.563 176.588 176.000 0.042 0.000 0.974 85 Q CA 1.283 57.107 55.803 0.035 0.000 0.840 85 Q CB -0.203 28.555 28.738 0.033 0.000 0.898 85 Q HN 0.151 nan 8.270 nan 0.000 0.430 86 D N 0.751 121.178 120.400 0.044 0.000 2.349 86 D HA 0.051 4.713 4.640 0.035 0.000 0.224 86 D C 0.080 176.423 176.300 0.071 0.000 1.029 86 D CA 0.066 54.100 54.000 0.057 0.000 0.879 86 D CB -0.110 40.718 40.800 0.048 0.000 0.906 86 D HN 0.181 nan 8.370 nan 0.000 0.528 87 R N 0.674 121.207 120.500 0.054 0.000 3.301 87 R HA -0.177 4.184 4.340 0.035 0.000 0.249 87 R C -0.725 175.596 176.300 0.035 0.000 0.964 87 R CA 0.958 57.089 56.100 0.051 0.000 0.653 87 R CB -1.961 28.376 30.300 0.062 0.000 1.043 87 R HN 0.292 nan 8.270 nan 0.000 0.454 88 T N -2.183 112.370 114.554 -0.001 0.000 2.876 88 T HA 0.564 4.935 4.350 0.035 0.000 0.289 88 T C -0.457 174.218 174.700 -0.042 0.000 1.014 88 T CA -1.145 60.914 62.100 -0.069 0.000 0.986 88 T CB 2.110 70.868 68.868 -0.183 0.000 1.021 88 T HN 0.120 nan 8.240 nan 0.000 0.458 89 L N 2.771 123.965 121.223 -0.048 0.000 2.272 89 L HA 0.639 5.000 4.340 0.035 0.000 0.289 89 L C -0.314 176.525 176.870 -0.052 0.000 1.032 89 L CA 0.141 54.973 54.840 -0.014 0.000 0.810 89 L CB 1.412 43.506 42.059 0.059 0.000 1.205 89 L HN 0.952 nan 8.230 nan 0.000 0.422 90 T N 6.277 120.792 114.554 -0.065 0.000 2.792 90 T HA 0.548 4.919 4.350 0.035 0.000 0.280 90 T C -0.366 174.283 174.700 -0.084 0.000 0.990 90 T CA -0.089 61.959 62.100 -0.088 0.000 0.960 90 T CB 0.808 69.610 68.868 -0.110 0.000 0.939 90 T HN 0.278 nan 8.240 nan 0.000 0.439 91 I N 3.988 124.521 120.570 -0.061 0.000 2.310 91 I HA 0.275 4.466 4.170 0.035 0.000 0.287 91 I C -0.133 175.943 176.117 -0.068 0.000 1.073 91 I CA -0.390 60.875 61.300 -0.057 0.000 1.216 91 I CB 0.860 38.840 38.000 -0.033 0.000 1.415 91 I HN 0.323 nan 8.210 nan 0.000 0.480 92 V N 5.813 125.676 119.914 -0.084 0.000 2.439 92 V HA 0.491 4.632 4.120 0.035 0.000 0.282 92 V C -0.311 175.743 176.094 -0.066 0.000 1.039 92 V CA -0.472 61.782 62.300 -0.076 0.000 0.913 92 V CB 1.507 33.278 31.823 -0.086 0.000 0.983 92 V HN 0.838 nan 8.190 nan 0.000 0.460 93 D N 1.557 121.898 120.400 -0.097 0.000 2.671 93 D HA 0.418 5.079 4.640 0.035 0.000 0.232 93 D C 0.191 176.369 176.300 -0.203 0.000 1.114 93 D CA -0.461 53.446 54.000 -0.154 0.000 0.858 93 D CB 1.998 42.702 40.800 -0.160 0.000 1.544 93 D HN 0.487 nan 8.370 nan 0.000 0.471 94 T N -0.729 113.635 114.554 -0.317 0.000 3.260 94 T HA 0.498 4.869 4.350 0.035 0.000 0.254 94 T C 0.915 175.474 174.700 -0.236 0.000 0.951 94 T CA -0.399 61.535 62.100 -0.278 0.000 0.918 94 T CB -0.477 68.166 68.868 -0.373 0.000 1.098 94 T HN 0.519 nan 8.240 nan 0.000 0.563 95 G N 0.922 109.588 108.800 -0.223 0.000 2.486 95 G HA2 0.408 4.389 3.960 0.035 0.000 0.272 95 G HA3 0.408 4.389 3.960 0.035 0.000 0.272 95 G C 0.827 175.631 174.900 -0.161 0.000 1.426 95 G CA -0.665 44.315 45.100 -0.200 0.000 1.058 95 G HN 0.424 nan 8.290 nan 0.000 0.531 96 I N -0.048 120.436 120.570 -0.144 0.000 2.567 96 I HA 0.126 4.317 4.170 0.035 0.000 0.257 96 I C 1.561 177.568 176.117 -0.184 0.000 1.184 96 I CA 1.672 62.864 61.300 -0.179 0.000 1.451 96 I CB -0.553 37.375 38.000 -0.120 0.000 1.089 96 I HN 0.994 nan 8.210 nan 0.000 0.441 97 G N 0.666 109.413 108.800 -0.088 0.000 2.752 97 G HA2 -0.295 3.686 3.960 0.035 0.000 0.234 97 G HA3 -0.295 3.686 3.960 0.035 0.000 0.234 97 G C -0.322 174.624 174.900 0.076 0.000 1.367 97 G CA -0.055 45.035 45.100 -0.017 0.000 0.879 97 G HN 0.243 nan 8.290 nan 0.000 0.563 98 M N 1.080 120.723 119.600 0.071 0.000 2.327 98 M HA 0.460 4.961 4.480 0.035 0.000 0.298 98 M C 0.841 177.149 176.300 0.014 0.000 1.065 98 M CA -0.262 55.044 55.300 0.010 0.000 0.916 98 M CB 2.432 34.965 32.600 -0.112 0.000 1.630 98 M HN 1.127 nan 8.290 nan 0.000 0.442 99 T N -1.143 113.353 114.554 -0.096 0.000 2.732 99 T HA 0.284 4.655 4.350 0.035 0.000 0.287 99 T C 0.898 175.423 174.700 -0.291 0.000 0.993 99 T CA -0.388 61.614 62.100 -0.164 0.000 0.966 99 T CB 1.238 69.960 68.868 -0.244 0.000 1.047 99 T HN 0.794 nan 8.240 nan 0.000 0.527 100 K N -0.096 120.040 120.400 -0.439 0.000 2.062 100 K HA 0.041 4.382 4.320 0.035 0.000 0.205 100 K C 2.569 178.981 176.600 -0.315 0.000 1.051 100 K CA 0.968 56.878 56.287 -0.628 0.000 0.941 100 K CB -0.802 31.295 32.500 -0.672 0.000 0.719 100 K HN 0.712 nan 8.250 nan 0.000 0.440 101 A N 1.921 124.613 122.820 -0.214 0.000 1.892 101 A HA -0.250 4.092 4.320 0.035 0.000 0.218 101 A C 1.671 179.173 177.584 -0.136 0.000 1.188 101 A CA 2.175 54.130 52.037 -0.138 0.000 0.631 101 A CB -0.718 18.221 19.000 -0.102 0.000 0.822 101 A HN 0.353 nan 8.150 nan 0.000 0.447 102 D N 0.069 120.374 120.400 -0.159 0.000 2.103 102 D HA -0.178 4.483 4.640 0.035 0.000 0.190 102 D C 2.004 178.195 176.300 -0.182 0.000 0.997 102 D CA 1.440 55.347 54.000 -0.155 0.000 0.833 102 D CB -0.495 40.205 40.800 -0.166 0.000 0.961 102 D HN 0.453 nan 8.370 nan 0.000 0.447 103 L N 0.312 121.402 121.223 -0.221 0.000 1.990 103 L HA -0.192 4.169 4.340 0.035 0.000 0.213 103 L C 2.631 179.403 176.870 -0.162 0.000 1.072 103 L CA 1.039 55.751 54.840 -0.213 0.000 0.755 103 L CB -0.354 41.608 42.059 -0.161 0.000 0.889 103 L HN 0.062 nan 8.230 nan 0.000 0.432 104 I N -1.255 119.213 120.570 -0.170 0.000 2.277 104 I HA -0.195 3.996 4.170 0.035 0.000 0.243 104 I C 2.189 178.308 176.117 0.004 0.000 1.094 104 I CA 1.123 62.326 61.300 -0.162 0.000 1.393 104 I CB -0.128 37.712 38.000 -0.267 0.000 1.078 104 I HN 0.331 nan 8.210 nan 0.000 0.417 105 N N -0.265 118.422 118.700 -0.021 0.000 2.742 105 N HA 0.038 4.799 4.740 0.035 0.000 0.233 105 N C 1.332 176.846 175.510 0.007 0.000 1.033 105 N CA 0.289 53.350 53.050 0.019 0.000 0.993 105 N CB 0.186 38.686 38.487 0.021 0.000 1.544 105 N HN 0.155 nan 8.380 nan 0.000 0.459 106 N N 1.659 120.343 118.700 -0.027 0.000 2.331 106 N HA 0.010 4.771 4.740 0.035 0.000 0.180 106 N C 1.803 177.298 175.510 -0.025 0.000 1.019 106 N CA 0.425 53.460 53.050 -0.024 0.000 0.881 106 N CB -0.068 38.395 38.487 -0.040 0.000 0.972 106 N HN 0.273 nan 8.380 nan 0.000 0.435 107 L N 0.169 121.363 121.223 -0.049 0.000 2.291 107 L HA 0.045 4.406 4.340 0.035 0.000 0.214 107 L C 2.356 179.250 176.870 0.040 0.000 1.120 107 L CA 0.823 55.638 54.840 -0.041 0.000 0.799 107 L CB -0.500 41.478 42.059 -0.136 0.000 0.925 107 L HN 0.166 nan 8.230 nan 0.000 0.446 108 G N -0.664 108.175 108.800 0.064 0.000 2.396 108 G HA2 -0.168 3.813 3.960 0.035 0.000 0.214 108 G HA3 -0.168 3.813 3.960 0.035 0.000 0.214 108 G C 1.587 176.540 174.900 0.087 0.000 1.166 108 G CA 0.993 46.164 45.100 0.119 0.000 0.793 108 G HN 0.238 nan 8.290 nan 0.000 0.533 109 T N 1.612 116.203 114.554 0.061 0.000 2.821 109 T HA -0.041 4.331 4.350 0.035 0.000 0.267 109 T C 2.268 176.993 174.700 0.042 0.000 1.046 109 T CA 0.633 62.761 62.100 0.047 0.000 1.139 109 T CB 0.003 68.891 68.868 0.033 0.000 0.871 109 T HN 0.058 nan 8.240 nan 0.000 0.454 110 I N 1.570 122.163 120.570 0.037 0.000 2.406 110 I HA 0.114 4.305 4.170 0.035 0.000 0.249 110 I C 2.761 178.912 176.117 0.056 0.000 1.122 110 I CA 0.187 61.508 61.300 0.036 0.000 1.431 110 I CB -1.574 36.437 38.000 0.018 0.000 1.087 110 I HN 0.161 nan 8.210 nan 0.000 0.424 111 A N 0.251 123.116 122.820 0.075 0.000 2.067 111 A HA -0.163 4.178 4.320 0.035 0.000 0.219 111 A C 2.313 179.935 177.584 0.064 0.000 1.158 111 A CA 1.094 53.188 52.037 0.096 0.000 0.661 111 A CB -0.390 18.696 19.000 0.144 0.000 0.801 111 A HN 0.259 nan 8.150 nan 0.000 0.452 112 K N 0.472 120.904 120.400 0.052 0.000 2.026 112 K HA -0.152 4.189 4.320 0.035 0.000 0.208 112 K C 2.532 179.155 176.600 0.038 0.000 1.048 112 K CA 1.706 58.016 56.287 0.038 0.000 0.929 112 K CB -0.295 32.229 32.500 0.040 0.000 0.713 112 K HN 0.700 nan 8.250 nan 0.000 0.439 113 S N 0.213 115.941 115.700 0.047 0.000 2.351 113 S HA -0.149 4.342 4.470 0.035 0.000 0.220 113 S C 2.286 176.938 174.600 0.086 0.000 1.035 113 S CA 1.446 59.680 58.200 0.058 0.000 1.031 113 S CB -1.402 61.831 63.200 0.056 0.000 0.928 113 S HN 0.380 nan 8.310 nan 0.000 0.433 114 G N 1.687 110.550 108.800 0.106 0.000 2.740 114 G HA2 -0.343 3.639 3.960 0.035 0.000 0.224 114 G HA3 -0.343 3.639 3.960 0.035 0.000 0.224 114 G C 1.503 176.468 174.900 0.107 0.000 1.156 114 G CA 2.057 47.243 45.100 0.143 0.000 0.766 114 G HN 0.597 nan 8.290 nan 0.000 0.623 115 T N -0.213 114.376 114.554 0.060 0.000 2.942 115 T HA 0.050 4.421 4.350 0.035 0.000 0.265 115 T C 2.183 176.879 174.700 -0.007 0.000 1.062 115 T CA 1.313 63.434 62.100 0.034 0.000 1.139 115 T CB -0.025 68.835 68.868 -0.014 0.000 0.883 115 T HN 0.362 nan 8.240 nan 0.000 0.468 116 K N 1.164 121.563 120.400 -0.002 0.000 2.001 116 K HA -0.011 4.330 4.320 0.035 0.000 0.208 116 K C 2.586 179.162 176.600 -0.041 0.000 1.048 116 K CA 1.179 57.453 56.287 -0.022 0.000 0.932 116 K CB -0.325 32.176 32.500 0.001 0.000 0.715 116 K HN 0.251 nan 8.250 nan 0.000 0.437 117 A N 1.130 123.952 122.820 0.004 0.000 1.892 117 A HA -0.216 4.125 4.320 0.035 0.000 0.218 117 A C 2.010 179.410 177.584 -0.306 0.000 1.188 117 A CA 1.576 53.621 52.037 0.012 0.000 0.631 117 A CB -0.868 18.282 19.000 0.249 0.000 0.822 117 A HN 0.501 nan 8.150 nan 0.000 0.447 118 F N 0.137 119.615 119.950 -0.787 0.000 2.075 118 F HA -0.154 4.391 4.527 0.030 0.000 0.297 118 F C 2.334 177.761 175.800 -0.621 0.000 1.113 118 F CA 1.783 59.023 58.000 -1.268 0.000 1.218 118 F CB -0.718 37.829 39.000 -0.756 0.000 0.984 118 F HN 0.181 nan 8.300 nan 0.000 0.472 119 M N 0.176 119.551 119.600 -0.374 0.000 2.065 119 M HA -0.266 4.235 4.480 0.035 0.000 0.259 119 M C 2.130 178.268 176.300 -0.269 0.000 1.071 119 M CA 2.269 57.354 55.300 -0.359 0.000 1.109 119 M CB -0.697 31.774 32.600 -0.216 0.000 1.313 119 M HN 0.164 nan 8.290 nan 0.000 0.408 120 E N 0.130 120.223 120.200 -0.179 0.000 2.147 120 E HA -0.243 4.128 4.350 0.035 0.000 0.199 120 E C 1.913 178.449 176.600 -0.107 0.000 1.005 120 E CA 1.484 57.816 56.400 -0.113 0.000 0.810 120 E CB -0.309 29.359 29.700 -0.053 0.000 0.736 120 E HN 0.568 nan 8.360 nan 0.000 0.460 121 A N 0.938 123.666 122.820 -0.153 0.000 2.014 121 A HA -0.078 4.263 4.320 0.035 0.000 0.218 121 A C 2.153 179.685 177.584 -0.086 0.000 1.163 121 A CA 0.645 52.651 52.037 -0.051 0.000 0.652 121 A CB -0.379 18.675 19.000 0.091 0.000 0.808 121 A HN 0.119 nan 8.150 nan 0.000 0.449 122 L N -0.574 120.512 121.223 -0.228 0.000 2.046 122 L HA -0.156 4.206 4.340 0.035 0.000 0.208 122 L C 0.713 177.503 176.870 -0.133 0.000 1.077 122 L CA 0.717 55.413 54.840 -0.240 0.000 0.747 122 L CB -0.442 41.350 42.059 -0.446 0.000 0.896 122 L HN 0.521 nan 8.230 nan 0.000 0.432 123 Q N -0.785 118.947 119.800 -0.113 0.000 2.267 123 Q HA 0.513 4.874 4.340 0.035 0.000 0.255 123 Q C 0.425 176.403 176.000 -0.037 0.000 0.923 123 Q CA 0.537 56.303 55.803 -0.061 0.000 0.925 123 Q CB 1.305 30.009 28.738 -0.057 0.000 1.195 123 Q HN 0.248 nan 8.270 nan 0.000 0.417 124 A N 2.011 124.822 122.820 -0.015 0.000 3.721 124 A HA 0.067 4.408 4.320 0.035 0.000 0.212 124 A C 1.188 178.782 177.584 0.016 0.000 1.088 124 A CA 0.380 52.420 52.037 0.005 0.000 1.733 124 A CB -2.112 16.896 19.000 0.013 0.000 0.846 124 A HN 1.873 nan 8.150 nan 0.000 0.764 125 G N -1.024 107.779 108.800 0.005 0.000 2.246 125 G HA2 0.213 4.194 3.960 0.035 0.000 0.273 125 G HA3 0.213 4.194 3.960 0.035 0.000 0.273 125 G C 0.880 175.807 174.900 0.045 0.000 1.055 125 G CA 1.238 46.351 45.100 0.021 0.000 0.851 125 G HN 2.467 nan 8.290 nan 0.000 0.500 126 A N -0.319 122.532 122.820 0.051 0.000 2.259 126 A HA 0.735 5.076 4.320 0.035 0.000 0.278 126 A C 0.534 178.163 177.584 0.074 0.000 1.107 126 A CA 0.286 52.385 52.037 0.102 0.000 0.828 126 A CB 0.626 19.726 19.000 0.166 0.000 1.111 126 A HN 0.897 nan 8.150 nan 0.000 0.498 127 D N -1.245 119.235 120.400 0.134 0.000 2.533 127 D HA 0.311 4.973 4.640 0.035 0.000 0.247 127 D C 0.732 177.112 176.300 0.134 0.000 1.056 127 D CA -0.603 53.452 54.000 0.092 0.000 1.054 127 D CB 1.032 41.932 40.800 0.166 0.000 1.400 127 D HN 0.291 nan 8.370 nan 0.000 0.533 128 I N 0.524 121.041 120.570 -0.088 0.000 2.248 128 I HA -0.319 3.872 4.170 0.035 0.000 0.248 128 I C 2.388 178.547 176.117 0.070 0.000 1.107 128 I CA 1.990 63.243 61.300 -0.077 0.000 1.373 128 I CB -0.230 37.343 38.000 -0.711 0.000 1.055 128 I HN 0.467 nan 8.210 nan 0.000 0.418 129 S N -0.117 115.629 115.700 0.077 0.000 2.555 129 S HA -0.040 4.451 4.470 0.035 0.000 0.230 129 S C 1.605 176.261 174.600 0.093 0.000 0.978 129 S CA 0.536 58.801 58.200 0.108 0.000 0.934 129 S CB -0.286 63.018 63.200 0.174 0.000 0.766 129 S HN 0.444 nan 8.310 nan 0.000 0.533 130 M N 0.505 120.215 119.600 0.183 0.000 2.428 130 M HA 0.415 4.916 4.480 0.035 0.000 0.239 130 M C 1.616 178.034 176.300 0.198 0.000 1.121 130 M CA 0.013 55.444 55.300 0.218 0.000 1.019 130 M CB -0.128 32.678 32.600 0.342 0.000 1.485 130 M HN 0.319 nan 8.290 nan 0.000 0.484 131 I N 0.594 121.117 120.570 -0.080 0.000 2.399 131 I HA -0.231 3.960 4.170 0.035 0.000 0.254 131 I C 2.013 177.990 176.117 -0.234 0.000 1.146 131 I CA 1.504 62.390 61.300 -0.690 0.000 1.412 131 I CB -0.033 37.531 38.000 -0.727 0.000 1.076 131 I HN 0.366 nan 8.210 nan 0.000 0.432 132 G N -0.247 108.478 108.800 -0.126 0.000 2.408 132 G HA2 -0.232 3.749 3.960 0.035 0.000 0.217 132 G HA3 -0.232 3.749 3.960 0.035 0.000 0.217 132 G C 1.409 176.234 174.900 -0.126 0.000 1.150 132 G CA 0.276 45.315 45.100 -0.103 0.000 0.776 132 G HN 0.503 nan 8.290 nan 0.000 0.542 133 Q N -0.665 119.011 119.800 -0.206 0.000 2.443 133 Q HA -0.053 4.308 4.340 0.035 0.000 0.213 133 Q C 0.999 176.645 176.000 -0.590 0.000 0.982 133 Q CA 0.725 56.251 55.803 -0.460 0.000 0.894 133 Q CB -0.146 28.152 28.738 -0.732 0.000 0.947 133 Q HN 0.684 nan 8.270 nan 0.000 0.480 134 F N -1.579 118.295 119.950 -0.126 0.000 2.688 134 F HA 0.334 4.882 4.527 0.034 0.000 0.310 134 F C 1.286 177.045 175.800 -0.067 0.000 1.098 134 F CA 0.179 58.127 58.000 -0.085 0.000 1.228 134 F CB 1.141 40.090 39.000 -0.084 0.000 1.042 134 F HN 0.037 nan 8.300 nan 0.000 0.557 135 G N 0.852 109.682 108.800 0.051 0.000 2.157 135 G HA2 -0.273 3.708 3.960 0.035 0.000 0.248 135 G HA3 -0.273 3.708 3.960 0.035 0.000 0.248 135 G C 0.501 175.436 174.900 0.058 0.000 0.979 135 G CA 0.441 45.562 45.100 0.035 0.000 0.650 135 G HN 0.614 nan 8.290 nan 0.000 0.529 136 V N -2.449 117.498 119.914 0.055 0.000 2.988 136 V HA 0.707 4.848 4.120 0.035 0.000 0.356 136 V C 1.782 177.933 176.094 0.095 0.000 1.380 136 V CA 1.030 63.418 62.300 0.145 0.000 1.184 136 V CB 0.119 32.075 31.823 0.221 0.000 1.204 136 V HN 0.831 nan 8.190 nan 0.000 0.530 137 G N 0.359 109.149 108.800 -0.017 0.000 2.559 137 G HA2 -0.228 3.753 3.960 0.035 0.000 0.216 137 G HA3 -0.228 3.753 3.960 0.035 0.000 0.216 137 G C 1.071 175.912 174.900 -0.097 0.000 1.126 137 G CA 0.946 46.009 45.100 -0.063 0.000 0.778 137 G HN 0.596 nan 8.290 nan 0.000 0.543 138 F N 1.311 121.126 119.950 -0.226 0.000 2.115 138 F HA -0.225 4.324 4.527 0.036 0.000 0.300 138 F C 2.159 177.763 175.800 -0.326 0.000 1.092 138 F CA 1.328 59.102 58.000 -0.377 0.000 1.245 138 F CB -0.267 38.344 39.000 -0.648 0.000 0.995 138 F HN 0.248 nan 8.300 nan 0.000 0.481 139 Y N 0.611 120.845 120.300 -0.111 0.000 2.574 139 Y HA -0.117 4.454 4.550 0.034 0.000 0.294 139 Y C 2.835 178.718 175.900 -0.029 0.000 1.142 139 Y CA 0.898 58.986 58.100 -0.020 0.000 1.314 139 Y CB -1.322 37.189 38.460 0.085 0.000 0.991 139 Y HN 0.237 nan 8.280 nan 0.000 0.555 140 S N -0.058 115.631 115.700 -0.018 0.000 2.419 140 S HA -0.259 4.232 4.470 0.035 0.000 0.235 140 S C 2.350 176.908 174.600 -0.070 0.000 1.019 140 S CA 0.719 58.917 58.200 -0.005 0.000 0.982 140 S CB -0.814 62.384 63.200 -0.003 0.000 0.789 140 S HN 0.412 nan 8.310 nan 0.000 0.490 141 A N 0.854 123.518 122.820 -0.262 0.000 2.009 141 A HA -0.173 4.168 4.320 0.035 0.000 0.222 141 A C 1.880 179.172 177.584 -0.486 0.000 1.175 141 A CA 1.852 53.617 52.037 -0.454 0.000 0.651 141 A CB -1.235 17.326 19.000 -0.732 0.000 0.815 141 A HN 0.696 nan 8.150 nan 0.000 0.459 142 Y N -0.638 119.558 120.300 -0.173 0.000 2.546 142 Y HA 0.144 4.714 4.550 0.034 0.000 0.287 142 Y C 1.937 177.787 175.900 -0.083 0.000 1.158 142 Y CA 0.316 58.362 58.100 -0.090 0.000 1.307 142 Y CB -0.217 38.236 38.460 -0.011 0.000 1.036 142 Y HN 0.214 nan 8.280 nan 0.000 0.532 143 L N -0.608 120.615 121.223 -0.000 0.000 2.079 143 L HA -0.209 4.152 4.340 0.035 0.000 0.210 143 L C 2.015 178.811 176.870 -0.122 0.000 1.081 143 L CA 1.768 56.592 54.840 -0.026 0.000 0.752 143 L CB -0.343 41.719 42.059 0.005 0.000 0.896 143 L HN 0.311 nan 8.230 nan 0.000 0.433 144 V N -5.349 114.368 119.914 -0.328 0.000 3.473 144 V HA 0.428 4.569 4.120 0.035 0.000 0.253 144 V C 0.832 176.745 176.094 -0.302 0.000 1.340 144 V CA 0.080 62.141 62.300 -0.399 0.000 1.103 144 V CB 0.085 31.366 31.823 -0.904 0.000 0.881 144 V HN 0.101 nan 8.190 nan 0.000 0.451 145 A N 2.008 124.625 122.820 -0.338 0.000 2.260 145 A HA 0.553 4.894 4.320 0.035 0.000 0.308 145 A C 1.049 178.586 177.584 -0.079 0.000 1.254 145 A CA 0.210 52.106 52.037 -0.235 0.000 0.874 145 A CB 0.389 19.161 19.000 -0.380 0.000 1.153 145 A HN 0.661 nan 8.150 nan 0.000 0.527 146 E N 2.211 122.425 120.200 0.025 0.000 2.418 146 E HA -0.034 4.338 4.350 0.035 0.000 0.197 146 E C 0.450 177.145 176.600 0.159 0.000 1.026 146 E CA 0.983 57.444 56.400 0.103 0.000 0.862 146 E CB 0.025 29.769 29.700 0.074 0.000 0.799 146 E HN 0.545 nan 8.360 nan 0.000 0.518 147 K N 0.145 120.630 120.400 0.141 0.000 2.562 147 K HA 0.379 4.720 4.320 0.035 0.000 0.267 147 K C -1.914 174.811 176.600 0.209 0.000 0.938 147 K CA -0.779 55.634 56.287 0.209 0.000 0.840 147 K CB 2.457 34.996 32.500 0.065 0.000 1.390 147 K HN -0.037 nan 8.250 nan 0.000 0.428 148 V N 2.124 122.201 119.914 0.272 0.000 2.555 148 V HA 0.495 4.636 4.120 0.035 0.000 0.302 148 V C -0.693 175.697 176.094 0.493 0.000 1.038 148 V CA -0.691 61.783 62.300 0.291 0.000 0.887 148 V CB 1.963 33.875 31.823 0.149 0.000 0.991 148 V HN 0.890 nan 8.190 nan 0.000 0.434 149 T N 3.602 118.405 114.554 0.416 0.000 2.797 149 T HA 0.599 4.970 4.350 0.035 0.000 0.279 149 T C -0.475 174.402 174.700 0.296 0.000 0.991 149 T CA -0.411 61.932 62.100 0.405 0.000 0.979 149 T CB 1.642 70.729 68.868 0.365 0.000 0.943 149 T HN 0.350 nan 8.240 nan 0.000 0.444 150 V N 5.016 125.128 119.914 0.329 0.000 2.384 150 V HA 0.438 4.580 4.120 0.035 0.000 0.287 150 V C -0.554 175.611 176.094 0.118 0.000 1.020 150 V CA -0.883 61.488 62.300 0.118 0.000 0.850 150 V CB 1.367 33.113 31.823 -0.129 0.000 0.987 150 V HN 0.730 nan 8.190 nan 0.000 0.436 151 I N 4.262 124.871 120.570 0.066 0.000 2.339 151 I HA 0.552 4.743 4.170 0.035 0.000 0.290 151 I C 0.136 176.276 176.117 0.038 0.000 0.994 151 I CA 0.076 61.420 61.300 0.072 0.000 1.191 151 I CB 1.388 39.422 38.000 0.056 0.000 1.343 151 I HN 0.622 nan 8.210 nan 0.000 0.458 152 T N 5.692 120.286 114.554 0.067 0.000 2.916 152 T HA 0.590 4.961 4.350 0.035 0.000 0.305 152 T C -1.113 173.642 174.700 0.092 0.000 1.119 152 T CA -0.663 61.464 62.100 0.045 0.000 1.008 152 T CB 1.756 70.629 68.868 0.008 0.000 1.129 152 T HN 0.591 nan 8.240 nan 0.000 0.480 153 K N 2.867 123.306 120.400 0.065 0.000 2.578 153 K HA 0.464 4.805 4.320 0.035 0.000 0.250 153 K C -1.531 175.127 176.600 0.096 0.000 0.955 153 K CA -0.735 55.603 56.287 0.085 0.000 0.825 153 K CB 0.824 33.343 32.500 0.032 0.000 1.151 153 K HN 0.694 nan 8.250 nan 0.000 0.432 154 H N 3.588 122.682 119.070 0.041 0.000 2.573 154 H HA 0.373 4.950 4.556 0.035 0.000 0.351 154 H C 0.041 175.383 175.328 0.023 0.000 1.163 154 H CA -0.425 55.634 56.048 0.018 0.000 1.205 154 H CB 1.643 31.418 29.762 0.021 0.000 1.605 154 H HN 0.711 nan 8.280 nan 0.000 0.525 155 N N 1.915 120.640 118.700 0.041 0.000 2.061 155 N HA -0.158 4.603 4.740 0.035 0.000 0.193 155 N C 0.198 175.829 175.510 0.201 0.000 1.030 155 N CA 1.226 54.333 53.050 0.095 0.000 0.856 155 N CB -0.057 38.437 38.487 0.011 0.000 1.023 155 N HN 0.615 nan 8.380 nan 0.000 0.424 156 D N 0.973 121.590 120.400 0.361 0.000 2.494 156 D HA 0.079 4.740 4.640 0.035 0.000 0.249 156 D C -0.260 176.106 176.300 0.111 0.000 1.223 156 D CA 0.625 54.725 54.000 0.167 0.000 0.865 156 D CB -0.181 40.683 40.800 0.105 0.000 0.974 156 D HN 0.194 nan 8.370 nan 0.000 0.491 157 D N -0.351 120.128 120.400 0.132 0.000 2.755 157 D HA 0.059 4.720 4.640 0.035 0.000 0.277 157 D C -0.482 175.889 176.300 0.118 0.000 1.261 157 D CA -0.451 53.640 54.000 0.152 0.000 0.759 157 D CB 1.458 42.375 40.800 0.194 0.000 1.279 157 D HN -0.296 nan 8.370 nan 0.000 0.420 158 E N 0.344 120.594 120.200 0.083 0.000 2.385 158 E HA 0.203 4.574 4.350 0.035 0.000 0.254 158 E C -0.073 176.389 176.600 -0.230 0.000 1.228 158 E CA -0.356 55.955 56.400 -0.150 0.000 0.956 158 E CB 0.493 29.962 29.700 -0.385 0.000 1.116 158 E HN 0.361 nan 8.360 nan 0.000 0.507 159 Q N 0.037 119.660 119.800 -0.295 0.000 2.222 159 Q HA 0.353 4.714 4.340 0.035 0.000 0.252 159 Q C -1.493 174.260 176.000 -0.411 0.000 0.926 159 Q CA -0.400 55.297 55.803 -0.175 0.000 0.899 159 Q CB 0.682 29.371 28.738 -0.083 0.000 1.250 159 Q HN 0.387 nan 8.270 nan 0.000 0.441 160 Y N -0.171 120.157 120.300 0.046 0.000 2.534 160 Y HA 0.591 5.162 4.550 0.035 0.000 0.345 160 Y C -0.754 175.198 175.900 0.087 0.000 1.031 160 Y CA -0.845 57.296 58.100 0.067 0.000 1.022 160 Y CB 2.413 40.913 38.460 0.066 0.000 1.292 160 Y HN 0.692 nan 8.280 nan 0.000 0.459 161 A N 2.645 125.635 122.820 0.283 0.000 2.267 161 A HA 0.475 4.816 4.320 0.035 0.000 0.315 161 A C -1.568 176.217 177.584 0.336 0.000 1.297 161 A CA -0.506 51.685 52.037 0.257 0.000 0.865 161 A CB 0.067 19.180 19.000 0.188 0.000 1.165 161 A HN 0.840 nan 8.150 nan 0.000 0.513 162 W N 2.489 123.857 121.300 0.113 0.000 2.438 162 W HA 0.623 5.305 4.660 0.036 0.000 0.324 162 W C -0.164 176.443 176.519 0.146 0.000 1.119 162 W CA -0.273 57.138 57.345 0.110 0.000 1.221 162 W CB 0.768 30.226 29.460 -0.004 0.000 1.253 162 W HN 0.702 nan 8.180 nan 0.000 0.555 163 E N 3.892 124.146 120.200 0.090 0.000 2.321 163 E HA 0.389 4.760 4.350 0.035 0.000 0.278 163 E C -1.830 174.574 176.600 -0.328 0.000 0.902 163 E CA -0.615 55.844 56.400 0.098 0.000 0.758 163 E CB 2.123 31.903 29.700 0.133 0.000 1.213 163 E HN 0.257 nan 8.360 nan 0.000 0.426 164 S N 1.855 117.521 115.700 -0.056 0.000 2.614 164 S HA 0.296 4.787 4.470 0.035 0.000 0.275 164 S C -0.787 174.029 174.600 0.360 0.000 1.161 164 S CA -0.537 57.712 58.200 0.082 0.000 0.969 164 S CB 1.495 64.833 63.200 0.231 0.000 1.059 164 S HN 0.375 nan 8.310 nan 0.000 0.482 165 S N 3.313 119.157 115.700 0.241 0.000 2.602 165 S HA 0.562 5.053 4.470 0.035 0.000 0.246 165 S C 1.067 175.782 174.600 0.190 0.000 1.009 165 S CA 0.192 58.544 58.200 0.254 0.000 1.052 165 S CB -0.428 62.853 63.200 0.135 0.000 0.778 165 S HN 1.347 nan 8.310 nan 0.000 0.455 166 A N 1.501 124.404 122.820 0.138 0.000 5.483 166 A HA -0.046 4.295 4.320 0.035 0.000 0.309 166 A C 1.649 179.294 177.584 0.102 0.000 1.898 166 A CA 1.018 53.044 52.037 -0.018 0.000 0.716 166 A CB -1.881 16.978 19.000 -0.235 0.000 1.309 166 A HN 1.777 nan 8.150 nan 0.000 0.380 167 G N -2.098 106.727 108.800 0.041 0.000 2.189 167 G HA2 0.259 4.240 3.960 0.035 0.000 0.267 167 G HA3 0.259 4.240 3.960 0.035 0.000 0.267 167 G C 1.447 176.416 174.900 0.115 0.000 0.975 167 G CA 1.101 46.241 45.100 0.066 0.000 0.644 167 G HN 3.115 nan 8.290 nan 0.000 0.537 168 G N -1.659 107.270 108.800 0.215 0.000 2.168 168 G HA2 0.123 4.104 3.960 0.035 0.000 0.263 168 G HA3 0.123 4.104 3.960 0.035 0.000 0.263 168 G C 0.576 175.712 174.900 0.393 0.000 0.977 168 G CA 1.704 47.017 45.100 0.354 0.000 0.659 168 G HN 2.570 nan 8.290 nan 0.000 0.533 169 S N -0.707 115.138 115.700 0.242 0.000 2.570 169 S HA 0.908 5.399 4.470 0.035 0.000 0.286 169 S C -0.673 173.821 174.600 -0.177 0.000 1.099 169 S CA -0.302 57.831 58.200 -0.111 0.000 0.913 169 S CB 2.693 65.821 63.200 -0.120 0.000 1.085 169 S HN 1.722 nan 8.310 nan 0.000 0.480 170 F N -0.774 118.856 119.950 -0.533 0.000 2.613 170 F HA 0.871 5.420 4.527 0.036 0.000 0.310 170 F C -0.586 174.949 175.800 -0.443 0.000 1.085 170 F CA -0.691 56.897 58.000 -0.687 0.000 0.945 170 F CB 1.298 39.556 39.000 -1.237 0.000 1.298 170 F HN 0.797 nan 8.300 nan 0.000 0.455 171 T N 0.081 114.515 114.554 -0.199 0.000 2.932 171 T HA 0.841 5.212 4.350 0.035 0.000 0.289 171 T C -1.080 173.661 174.700 0.069 0.000 1.039 171 T CA -0.811 61.258 62.100 -0.051 0.000 1.024 171 T CB 1.720 70.572 68.868 -0.027 0.000 1.090 171 T HN 0.717 nan 8.240 nan 0.000 0.496 172 V N 2.008 122.033 119.914 0.185 0.000 2.769 172 V HA 0.794 4.935 4.120 0.035 0.000 0.312 172 V C -0.020 176.214 176.094 0.233 0.000 1.061 172 V CA -1.130 61.301 62.300 0.219 0.000 0.931 172 V CB 1.741 33.657 31.823 0.155 0.000 1.010 172 V HN 1.170 nan 8.190 nan 0.000 0.433 173 R N 0.731 121.381 120.500 0.249 0.000 2.808 173 R HA 0.633 4.995 4.340 0.035 0.000 0.272 173 R C -0.419 176.030 176.300 0.249 0.000 0.995 173 R CA -0.487 55.740 56.100 0.212 0.000 0.917 173 R CB 1.835 32.213 30.300 0.130 0.000 1.217 173 R HN 0.717 nan 8.270 nan 0.000 0.471 174 T N -0.629 114.014 114.554 0.148 0.000 2.928 174 T HA 0.025 4.396 4.350 0.035 0.000 0.305 174 T C -0.144 174.540 174.700 -0.027 0.000 1.035 174 T CA -0.292 61.778 62.100 -0.050 0.000 1.145 174 T CB 0.656 69.428 68.868 -0.159 0.000 0.963 174 T HN 0.579 nan 8.240 nan 0.000 0.545 175 D N 2.075 122.430 120.400 -0.075 0.000 2.280 175 D HA 0.293 4.954 4.640 0.035 0.000 0.236 175 D C 1.371 177.647 176.300 -0.041 0.000 1.082 175 D CA -0.447 53.540 54.000 -0.021 0.000 0.834 175 D CB 1.438 42.237 40.800 -0.002 0.000 1.100 175 D HN 0.705 nan 8.370 nan 0.000 0.486 176 T N 0.486 115.031 114.554 -0.014 0.000 3.065 176 T HA 0.246 4.617 4.350 0.035 0.000 0.252 176 T C 1.355 176.055 174.700 -0.000 0.000 1.099 176 T CA 0.029 62.123 62.100 -0.011 0.000 1.063 176 T CB -0.258 68.609 68.868 -0.002 0.000 0.948 176 T HN 0.348 nan 8.240 nan 0.000 0.506 177 G N 1.468 110.274 108.800 0.010 0.000 2.883 177 G HA2 0.050 4.031 3.960 0.035 0.000 0.309 177 G HA3 0.050 4.031 3.960 0.035 0.000 0.309 177 G C -0.167 174.739 174.900 0.010 0.000 1.278 177 G CA -0.420 44.689 45.100 0.016 0.000 1.103 177 G HN 0.524 nan 8.290 nan 0.000 0.676 178 E N 0.589 120.799 120.200 0.016 0.000 2.415 178 E HA 0.258 4.629 4.350 0.035 0.000 0.260 178 E C -1.900 174.706 176.600 0.009 0.000 1.016 178 E CA -1.044 55.365 56.400 0.015 0.000 0.924 178 E CB 0.347 30.059 29.700 0.020 0.000 0.961 178 E HN 0.112 nan 8.360 nan 0.000 0.459 179 P HA -0.021 nan 4.420 nan 0.000 0.267 179 P C -0.091 177.212 177.300 0.004 0.000 1.200 179 P CA 0.422 63.521 63.100 -0.001 0.000 0.772 179 P CB 0.435 32.133 31.700 -0.003 0.000 0.855 180 M N 0.431 120.031 119.600 -0.000 0.000 2.306 180 M HA 0.347 4.849 4.480 0.035 0.000 0.292 180 M C 1.081 177.377 176.300 -0.007 0.000 1.018 180 M CA 0.668 55.968 55.300 0.000 0.000 1.007 180 M CB 0.347 32.946 32.600 -0.001 0.000 1.510 180 M HN 0.484 nan 8.290 nan 0.000 0.537 181 G N 2.461 111.257 108.800 -0.007 0.000 4.655 181 G HA2 -0.332 3.649 3.960 0.035 0.000 0.220 181 G HA3 -0.332 3.649 3.960 0.035 0.000 0.220 181 G C 0.213 175.098 174.900 -0.025 0.000 1.403 181 G CA 0.479 45.572 45.100 -0.013 0.000 0.931 181 G HN 0.732 nan 8.290 nan 0.000 0.654 182 R N -0.193 120.283 120.500 -0.040 0.000 3.070 182 R HA 0.541 4.902 4.340 0.035 0.000 0.249 182 R C -0.117 176.136 176.300 -0.078 0.000 1.124 182 R CA 0.714 56.777 56.100 -0.061 0.000 1.111 182 R CB 0.370 30.617 30.300 -0.088 0.000 1.268 182 R HN 2.261 nan 8.270 nan 0.000 0.466 183 G N 0.965 109.722 108.800 -0.071 0.000 2.339 183 G HA2 0.182 4.163 3.960 0.035 0.000 0.275 183 G HA3 0.182 4.163 3.960 0.035 0.000 0.275 183 G C -1.592 173.270 174.900 -0.062 0.000 1.323 183 G CA -0.350 44.696 45.100 -0.090 0.000 0.927 183 G HN 0.520 nan 8.290 nan 0.000 0.486 184 T N 0.878 115.388 114.554 -0.074 0.000 3.032 184 T HA 0.598 4.969 4.350 0.035 0.000 0.312 184 T C -0.918 173.744 174.700 -0.062 0.000 1.078 184 T CA -0.737 61.323 62.100 -0.067 0.000 1.028 184 T CB 1.840 70.650 68.868 -0.096 0.000 1.091 184 T HN 0.607 nan 8.240 nan 0.000 0.457 185 K N 1.914 122.289 120.400 -0.042 0.000 2.274 185 K HA 0.628 4.969 4.320 0.035 0.000 0.262 185 K C -0.929 175.655 176.600 -0.026 0.000 0.961 185 K CA -0.873 55.391 56.287 -0.039 0.000 0.833 185 K CB 2.321 34.806 32.500 -0.025 0.000 1.102 185 K HN 0.274 nan 8.250 nan 0.000 0.436 186 V N 5.422 125.318 119.914 -0.030 0.000 2.304 186 V HA 0.232 4.373 4.120 0.035 0.000 0.269 186 V C -0.046 176.029 176.094 -0.032 0.000 1.036 186 V CA -0.559 61.739 62.300 -0.005 0.000 0.840 186 V CB 0.136 31.969 31.823 0.018 0.000 1.036 186 V HN 0.657 nan 8.190 nan 0.000 0.466 187 I N 6.300 126.851 120.570 -0.031 0.000 2.281 187 I HA 0.253 4.444 4.170 0.035 0.000 0.293 187 I C -0.026 175.970 176.117 -0.201 0.000 1.085 187 I CA -0.015 61.200 61.300 -0.143 0.000 1.257 187 I CB 0.628 38.518 38.000 -0.183 0.000 1.430 187 I HN 0.382 nan 8.210 nan 0.000 0.489 188 L N 6.639 127.746 121.223 -0.192 0.000 2.313 188 L HA 0.260 4.621 4.340 0.035 0.000 0.282 188 L C 0.181 176.932 176.870 -0.197 0.000 1.092 188 L CA -0.311 54.412 54.840 -0.194 0.000 0.831 188 L CB -0.044 41.879 42.059 -0.227 0.000 1.159 188 L HN 0.491 nan 8.230 nan 0.000 0.442 189 H N 5.570 124.600 119.070 -0.066 0.000 2.641 189 H HA 0.350 4.927 4.556 0.035 0.000 0.295 189 H C -0.221 175.078 175.328 -0.049 0.000 1.070 189 H CA -0.477 55.555 56.048 -0.027 0.000 1.257 189 H CB 1.046 30.813 29.762 0.008 0.000 1.393 189 H HN 0.436 nan 8.280 nan 0.000 0.464 190 L N 2.993 124.244 121.223 0.046 0.000 2.395 190 L HA 0.211 4.573 4.340 0.035 0.000 0.269 190 L C 0.755 177.639 176.870 0.024 0.000 1.133 190 L CA -0.680 54.154 54.840 -0.010 0.000 0.812 190 L CB 0.878 42.932 42.059 -0.009 0.000 1.125 190 L HN 0.369 nan 8.230 nan 0.000 0.452 191 K N 1.759 122.162 120.400 0.004 0.000 2.448 191 K HA -0.056 4.285 4.320 0.035 0.000 0.278 191 K C 0.868 177.490 176.600 0.038 0.000 1.009 191 K CA -0.065 56.238 56.287 0.026 0.000 0.995 191 K CB 0.766 33.279 32.500 0.023 0.000 0.917 191 K HN 0.575 nan 8.250 nan 0.000 0.481 192 E N 2.206 122.430 120.200 0.039 0.000 2.169 192 E HA -0.285 4.086 4.350 0.035 0.000 0.202 192 E C 0.894 177.517 176.600 0.039 0.000 1.016 192 E CA 2.075 58.498 56.400 0.038 0.000 0.817 192 E CB 0.136 29.857 29.700 0.035 0.000 0.736 192 E HN 0.691 nan 8.360 nan 0.000 0.462 193 D N -0.870 119.556 120.400 0.044 0.000 2.342 193 D HA -0.056 4.605 4.640 0.035 0.000 0.221 193 D C 0.688 177.024 176.300 0.060 0.000 1.101 193 D CA 0.078 54.105 54.000 0.045 0.000 0.837 193 D CB 0.275 41.103 40.800 0.047 0.000 0.938 193 D HN 0.056 nan 8.370 nan 0.000 0.508 194 Q N 0.272 120.118 119.800 0.077 0.000 2.189 194 Q HA 0.112 4.473 4.340 0.035 0.000 0.221 194 Q C 1.185 177.276 176.000 0.150 0.000 0.848 194 Q CA 0.188 56.082 55.803 0.152 0.000 1.007 194 Q CB 0.306 29.127 28.738 0.139 0.000 1.116 194 Q HN 0.475 nan 8.270 nan 0.000 0.481 195 T N -3.313 111.273 114.554 0.052 0.000 3.118 195 T HA -0.092 4.279 4.350 0.035 0.000 0.260 195 T C 1.353 176.041 174.700 -0.019 0.000 1.139 195 T CA 0.712 62.833 62.100 0.035 0.000 1.085 195 T CB 0.043 68.924 68.868 0.022 0.000 0.934 195 T HN 0.500 nan 8.240 nan 0.000 0.518 196 E N 0.505 120.627 120.200 -0.130 0.000 2.267 196 E HA -0.219 4.152 4.350 0.035 0.000 0.197 196 E C 0.822 177.223 176.600 -0.332 0.000 0.998 196 E CA 0.977 57.208 56.400 -0.282 0.000 0.830 196 E CB -0.723 28.725 29.700 -0.419 0.000 0.751 196 E HN 0.685 nan 8.360 nan 0.000 0.491 197 Y N 0.476 120.818 120.300 0.069 0.000 2.471 197 Y HA 0.226 4.795 4.550 0.032 0.000 0.286 197 Y C 1.461 177.410 175.900 0.081 0.000 1.188 197 Y CA 0.196 58.366 58.100 0.115 0.000 1.286 197 Y CB 0.237 38.826 38.460 0.215 0.000 1.072 197 Y HN 0.030 nan 8.280 nan 0.000 0.517 198 L N -0.762 120.528 121.223 0.111 0.000 2.590 198 L HA 0.157 4.518 4.340 0.035 0.000 0.227 198 L C 0.419 177.318 176.870 0.048 0.000 1.099 198 L CA 0.128 55.017 54.840 0.082 0.000 0.872 198 L CB 0.183 42.277 42.059 0.059 0.000 1.088 198 L HN 0.055 nan 8.230 nan 0.000 0.479 199 E N 0.489 120.698 120.200 0.015 0.000 2.373 199 E HA -0.037 4.334 4.350 0.035 0.000 0.263 199 E C 0.673 177.286 176.600 0.021 0.000 1.073 199 E CA -0.094 56.310 56.400 0.006 0.000 0.894 199 E CB 1.215 30.901 29.700 -0.022 0.000 1.008 199 E HN 0.093 nan 8.360 nan 0.000 0.420 200 E N 2.968 123.181 120.200 0.021 0.000 2.046 200 E HA -0.199 4.172 4.350 0.035 0.000 0.190 200 E C 1.866 178.476 176.600 0.017 0.000 0.982 200 E CA 0.903 57.320 56.400 0.028 0.000 0.800 200 E CB 0.149 29.865 29.700 0.025 0.000 0.756 200 E HN 0.507 nan 8.360 nan 0.000 0.449 201 R N 0.140 120.641 120.500 0.003 0.000 2.096 201 R HA -0.104 4.257 4.340 0.035 0.000 0.235 201 R C 2.344 178.638 176.300 -0.010 0.000 1.127 201 R CA 1.041 57.137 56.100 -0.006 0.000 0.968 201 R CB -0.439 29.853 30.300 -0.012 0.000 0.861 201 R HN -0.058 nan 8.270 nan 0.000 0.440 202 R N 1.535 122.025 120.500 -0.017 0.000 2.103 202 R HA -0.047 4.314 4.340 0.035 0.000 0.234 202 R C 2.177 178.496 176.300 0.031 0.000 1.132 202 R CA 1.854 57.942 56.100 -0.020 0.000 0.925 202 R CB -0.849 29.397 30.300 -0.091 0.000 0.842 202 R HN 0.356 nan 8.270 nan 0.000 0.430 203 I N 0.571 121.173 120.570 0.054 0.000 2.286 203 I HA -0.282 3.909 4.170 0.035 0.000 0.248 203 I C 2.362 178.500 176.117 0.035 0.000 1.115 203 I CA 1.397 62.741 61.300 0.073 0.000 1.392 203 I CB -0.247 37.802 38.000 0.083 0.000 1.065 203 I HN 0.150 nan 8.210 nan 0.000 0.418 204 K N 0.434 120.845 120.400 0.019 0.000 2.026 204 K HA -0.257 4.084 4.320 0.035 0.000 0.208 204 K C 2.150 178.737 176.600 -0.022 0.000 1.048 204 K CA 1.779 58.065 56.287 -0.001 0.000 0.929 204 K CB -0.204 32.295 32.500 -0.002 0.000 0.713 204 K HN 0.371 nan 8.250 nan 0.000 0.439 205 E N 1.042 121.230 120.200 -0.020 0.000 2.038 205 E HA -0.225 4.146 4.350 0.035 0.000 0.195 205 E C 2.003 178.577 176.600 -0.043 0.000 1.000 205 E CA 1.411 57.790 56.400 -0.036 0.000 0.803 205 E CB -0.099 29.586 29.700 -0.026 0.000 0.750 205 E HN 0.252 nan 8.360 nan 0.000 0.448 206 I N 0.720 121.292 120.570 0.003 0.000 2.142 206 I HA -0.263 3.928 4.170 0.035 0.000 0.240 206 I C 2.561 178.671 176.117 -0.013 0.000 1.078 206 I CA 0.869 62.187 61.300 0.030 0.000 1.343 206 I CB -0.380 37.665 38.000 0.074 0.000 1.046 206 I HN 0.063 nan 8.210 nan 0.000 0.405 207 V N 1.053 120.951 119.914 -0.027 0.000 2.252 207 V HA -0.359 3.782 4.120 0.035 0.000 0.249 207 V C 2.564 178.601 176.094 -0.095 0.000 1.056 207 V CA 2.080 64.351 62.300 -0.048 0.000 1.022 207 V CB -0.851 30.952 31.823 -0.033 0.000 0.641 207 V HN 0.421 nan 8.190 nan 0.000 0.445 208 K N 0.046 120.383 120.400 -0.104 0.000 2.074 208 K HA -0.293 4.048 4.320 0.035 0.000 0.209 208 K C 2.347 178.818 176.600 -0.215 0.000 1.048 208 K CA 2.173 58.369 56.287 -0.152 0.000 0.926 208 K CB -0.175 32.253 32.500 -0.120 0.000 0.713 208 K HN 0.432 nan 8.250 nan 0.000 0.444 209 K N -0.708 119.549 120.400 -0.239 0.000 2.001 209 K HA -0.136 4.205 4.320 0.035 0.000 0.208 209 K C 1.646 177.966 176.600 -0.467 0.000 1.048 209 K CA 1.377 57.424 56.287 -0.400 0.000 0.932 209 K CB 0.060 32.237 32.500 -0.539 0.000 0.715 209 K HN 0.330 nan 8.250 nan 0.000 0.437 210 H N -1.690 117.319 119.070 -0.103 0.000 2.874 210 H HA 0.239 4.808 4.556 0.021 0.000 0.264 210 H C 0.407 175.675 175.328 -0.100 0.000 1.007 210 H CA 0.231 56.224 56.048 -0.092 0.000 1.207 210 H CB 1.255 30.964 29.762 -0.087 0.000 1.487 210 H HN 0.044 nan 8.280 nan 0.000 0.505 211 S N 1.555 117.237 115.700 -0.030 0.000 2.855 211 S HA -0.014 4.477 4.470 0.035 0.000 0.249 211 S C 1.877 176.417 174.600 -0.100 0.000 1.033 211 S CA -0.353 57.824 58.200 -0.038 0.000 1.038 211 S CB 0.720 63.907 63.200 -0.023 0.000 0.960 211 S HN 0.392 nan 8.310 nan 0.000 0.548 212 Q N 0.547 120.191 119.800 -0.261 0.000 2.224 212 Q HA -0.008 4.353 4.340 0.035 0.000 0.203 212 Q C 0.242 176.007 176.000 -0.392 0.000 0.970 212 Q CA 1.459 57.003 55.803 -0.432 0.000 0.865 212 Q CB -0.553 27.777 28.738 -0.681 0.000 0.922 212 Q HN 0.534 nan 8.270 nan 0.000 0.445 213 F N 1.144 121.095 119.950 0.002 0.000 2.668 213 F HA 0.329 4.872 4.527 0.026 0.000 0.297 213 F C 0.499 176.301 175.800 0.003 0.000 1.124 213 F CA -1.685 56.314 58.000 -0.003 0.000 1.353 213 F CB 0.207 39.203 39.000 -0.008 0.000 0.992 213 F HN -0.085 nan 8.300 nan 0.000 0.524 214 I N 0.767 121.444 120.570 0.178 0.000 2.587 214 I HA 0.023 4.214 4.170 0.035 0.000 0.284 214 I C 1.551 177.739 176.117 0.119 0.000 1.134 214 I CA 0.124 61.516 61.300 0.153 0.000 1.410 214 I CB 0.263 38.344 38.000 0.136 0.000 1.392 214 I HN 0.212 nan 8.210 nan 0.000 0.545 215 G N 7.162 115.984 108.800 0.037 0.000 3.325 215 G HA2 0.087 4.068 3.960 0.035 0.000 0.242 215 G HA3 0.087 4.068 3.960 0.035 0.000 0.242 215 G C -0.372 174.252 174.900 -0.459 0.000 1.120 215 G CA 0.236 45.226 45.100 -0.185 0.000 1.778 215 G HN 0.542 nan 8.290 nan 0.000 0.610 216 Y N -1.613 118.720 120.300 0.054 0.000 2.573 216 Y HA 0.320 4.890 4.550 0.034 0.000 0.328 216 Y C -2.381 173.559 175.900 0.067 0.000 1.170 216 Y CA -2.087 56.047 58.100 0.056 0.000 1.078 216 Y CB 1.693 40.181 38.460 0.046 0.000 1.341 216 Y HN -0.014 nan 8.280 nan 0.000 0.459 217 P HA 0.320 nan 4.420 nan 0.000 0.271 217 P C -0.741 176.661 177.300 0.170 0.000 1.220 217 P CA 0.288 63.485 63.100 0.162 0.000 0.768 217 P CB 0.614 32.393 31.700 0.132 0.000 0.848 218 I N 2.525 123.167 120.570 0.120 0.000 2.359 218 I HA 0.184 4.375 4.170 0.035 0.000 0.284 218 I C 0.080 176.252 176.117 0.092 0.000 1.018 218 I CA -0.210 61.150 61.300 0.101 0.000 1.173 218 I CB 1.208 39.249 38.000 0.069 0.000 1.326 218 I HN 0.150 nan 8.210 nan 0.000 0.462 219 T N 7.123 121.748 114.554 0.117 0.000 2.733 219 T HA 0.317 4.688 4.350 0.035 0.000 0.294 219 T C -0.262 174.564 174.700 0.210 0.000 0.956 219 T CA -0.355 61.835 62.100 0.150 0.000 0.987 219 T CB 0.949 69.933 68.868 0.192 0.000 0.920 219 T HN 0.243 nan 8.240 nan 0.000 0.470 220 L N 5.679 126.998 121.223 0.159 0.000 2.325 220 L HA 0.449 4.810 4.340 0.035 0.000 0.284 220 L C -0.720 176.315 176.870 0.274 0.000 1.089 220 L CA -0.362 54.583 54.840 0.173 0.000 0.836 220 L CB -0.639 41.475 42.059 0.091 0.000 1.184 220 L HN 0.375 nan 8.230 nan 0.000 0.444 221 F N 4.586 124.540 119.950 0.006 0.000 2.506 221 F HA 0.292 4.840 4.527 0.035 0.000 0.351 221 F C 0.795 176.599 175.800 0.007 0.000 1.136 221 F CA -0.104 57.898 58.000 0.004 0.000 1.298 221 F CB 0.569 39.573 39.000 0.007 0.000 1.145 221 F HN 0.448 nan 8.300 nan 0.000 0.593 222 V N -0.507 119.480 119.914 0.121 0.000 3.211 222 V HA 0.575 4.716 4.120 0.035 0.000 0.319 222 V C -0.244 175.901 176.094 0.084 0.000 1.096 222 V CA -0.980 61.369 62.300 0.082 0.000 1.029 222 V CB 1.576 33.418 31.823 0.031 0.000 1.137 222 V HN 0.692 nan 8.190 nan 0.000 0.453 223 E N 0.944 121.180 120.200 0.061 0.000 2.214 223 E HA 0.758 5.129 4.350 0.035 0.000 0.274 223 E C -0.144 176.476 176.600 0.032 0.000 0.977 223 E CA -0.239 56.193 56.400 0.054 0.000 0.827 223 E CB 1.842 31.572 29.700 0.050 0.000 1.130 223 E HN 1.059 nan 8.360 nan 0.000 0.394 224 K N 0.000 120.417 120.400 0.029 0.000 2.780 224 K HA 0.000 4.341 4.320 0.035 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543