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 1uyf_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 0.000 176.607 176.600 0.012 0.000 1.382 16 E CA 0.000 56.403 56.400 0.004 0.000 0.976 16 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 17 V N 2.669 122.578 119.914 -0.007 0.000 2.439 17 V HA 0.123 4.268 4.120 0.041 0.000 0.271 17 V C 0.173 176.222 176.094 -0.075 0.000 1.040 17 V CA 0.095 62.387 62.300 -0.014 0.000 1.002 17 V CB 0.418 32.225 31.823 -0.027 0.000 1.000 17 V HN 0.596 nan 8.190 nan 0.000 0.477 18 E N 2.947 123.100 120.200 -0.079 0.000 2.227 18 E HA 0.404 4.779 4.350 0.041 0.000 0.282 18 E C -0.369 175.970 176.600 -0.436 0.000 1.015 18 E CA -0.374 55.858 56.400 -0.280 0.000 0.823 18 E CB 1.325 30.872 29.700 -0.255 0.000 1.081 18 E HN 0.644 nan 8.360 nan 0.000 0.396 19 T N 3.285 117.469 114.554 -0.616 0.000 2.794 19 T HA 0.489 4.864 4.350 0.041 0.000 0.280 19 T C -0.786 173.367 174.700 -0.912 0.000 0.987 19 T CA -0.471 61.281 62.100 -0.581 0.000 0.993 19 T CB 0.294 68.949 68.868 -0.355 0.000 0.939 19 T HN 0.206 nan 8.240 nan 0.000 0.449 20 F N 0.892 120.405 119.950 -0.728 0.000 2.577 20 F HA 0.697 5.249 4.527 0.042 0.000 0.318 20 F C 0.348 175.715 175.800 -0.722 0.000 1.065 20 F CA -1.362 56.147 58.000 -0.818 0.000 0.929 20 F CB 1.398 39.592 39.000 -1.344 0.000 1.237 20 F HN 0.594 nan 8.300 nan 0.000 0.468 21 A N 1.827 124.533 122.820 -0.190 0.000 2.331 21 A HA 0.640 4.985 4.320 0.041 0.000 0.283 21 A C -0.879 176.771 177.584 0.111 0.000 1.142 21 A CA -0.385 51.625 52.037 -0.045 0.000 0.812 21 A CB -0.084 18.932 19.000 0.027 0.000 1.074 21 A HN 0.542 nan 8.150 nan 0.000 0.497 22 F N 1.036 121.152 119.950 0.277 0.000 2.506 22 F HA 0.123 4.676 4.527 0.043 0.000 0.351 22 F C 1.470 177.370 175.800 0.166 0.000 1.136 22 F CA 0.633 58.819 58.000 0.310 0.000 1.298 22 F CB 0.518 39.657 39.000 0.232 0.000 1.145 22 F HN 0.619 nan 8.300 nan 0.000 0.593 23 Q N 1.214 121.223 119.800 0.349 0.000 2.394 23 Q HA -0.077 4.288 4.340 0.041 0.000 0.347 23 Q C 1.137 177.222 176.000 0.142 0.000 1.144 23 Q CA 0.357 56.279 55.803 0.198 0.000 1.050 23 Q CB 0.349 29.181 28.738 0.158 0.000 1.188 23 Q HN 0.878 nan 8.270 nan 0.000 0.406 24 A N 3.255 126.125 122.820 0.084 0.000 1.972 24 A HA -0.225 4.120 4.320 0.041 0.000 0.219 24 A C 1.662 179.245 177.584 -0.001 0.000 1.169 24 A CA 1.734 53.797 52.037 0.043 0.000 0.635 24 A CB -0.166 18.851 19.000 0.028 0.000 0.810 24 A HN 0.813 nan 8.150 nan 0.000 0.446 25 E N 0.014 120.210 120.200 -0.005 0.000 2.077 25 E HA -0.127 4.247 4.350 0.041 0.000 0.193 25 E C 1.842 178.380 176.600 -0.103 0.000 0.989 25 E CA 1.155 57.530 56.400 -0.041 0.000 0.800 25 E CB -0.200 29.488 29.700 -0.020 0.000 0.746 25 E HN 0.558 nan 8.360 nan 0.000 0.452 26 I N 0.757 121.258 120.570 -0.114 0.000 2.252 26 I HA -0.171 4.024 4.170 0.041 0.000 0.245 26 I C 2.277 178.136 176.117 -0.429 0.000 1.102 26 I CA 1.240 62.362 61.300 -0.296 0.000 1.385 26 I CB -1.470 36.420 38.000 -0.183 0.000 1.064 26 I HN 0.056 nan 8.210 nan 0.000 0.414 27 A N 0.233 122.895 122.820 -0.263 0.000 1.940 27 A HA -0.280 4.065 4.320 0.041 0.000 0.219 27 A C 2.371 179.832 177.584 -0.204 0.000 1.176 27 A CA 1.970 53.862 52.037 -0.241 0.000 0.631 27 A CB -0.751 18.233 19.000 -0.027 0.000 0.814 27 A HN 0.544 nan 8.150 nan 0.000 0.446 28 Q N -1.020 118.688 119.800 -0.152 0.000 2.079 28 Q HA -0.136 4.229 4.340 0.041 0.000 0.200 28 Q C 2.032 177.940 176.000 -0.152 0.000 0.974 28 Q CA 1.505 57.234 55.803 -0.124 0.000 0.840 28 Q CB -0.226 28.456 28.738 -0.093 0.000 0.898 28 Q HN 0.574 nan 8.270 nan 0.000 0.430 29 L N 0.449 121.558 121.223 -0.190 0.000 2.042 29 L HA -0.194 4.171 4.340 0.041 0.000 0.210 29 L C 2.148 178.892 176.870 -0.210 0.000 1.076 29 L CA 1.824 56.555 54.840 -0.181 0.000 0.749 29 L CB -0.325 41.601 42.059 -0.223 0.000 0.893 29 L HN 0.319 nan 8.230 nan 0.000 0.432 30 M N -1.351 118.041 119.600 -0.347 0.000 2.108 30 M HA -0.212 4.293 4.480 0.041 0.000 0.261 30 M C 2.272 178.452 176.300 -0.200 0.000 1.066 30 M CA 1.926 57.021 55.300 -0.342 0.000 1.107 30 M CB -0.497 31.766 32.600 -0.561 0.000 1.356 30 M HN 0.252 nan 8.290 nan 0.000 0.406 31 S N 0.782 116.386 115.700 -0.160 0.000 2.368 31 S HA -0.097 4.398 4.470 0.041 0.000 0.224 31 S C 1.761 176.327 174.600 -0.057 0.000 1.029 31 S CA 0.988 59.134 58.200 -0.090 0.000 0.988 31 S CB -0.318 62.838 63.200 -0.073 0.000 0.838 31 S HN 0.289 nan 8.310 nan 0.000 0.462 32 L N 2.018 123.200 121.223 -0.069 0.000 2.012 32 L HA -0.032 4.333 4.340 0.041 0.000 0.210 32 L C 1.949 178.806 176.870 -0.021 0.000 1.073 32 L CA 1.573 56.381 54.840 -0.054 0.000 0.748 32 L CB -0.629 41.376 42.059 -0.091 0.000 0.891 32 L HN 0.288 nan 8.230 nan 0.000 0.431 33 I N -0.865 119.702 120.570 -0.005 0.000 2.151 33 I HA -0.375 3.820 4.170 0.041 0.000 0.243 33 I C 2.401 178.552 176.117 0.057 0.000 1.080 33 I CA 1.740 63.066 61.300 0.042 0.000 1.339 33 I CB -0.322 37.725 38.000 0.078 0.000 1.039 33 I HN 0.257 nan 8.210 nan 0.000 0.409 34 I N 0.492 121.086 120.570 0.040 0.000 2.394 34 I HA -0.261 3.933 4.170 0.041 0.000 0.251 34 I C 1.933 178.084 176.117 0.057 0.000 1.136 34 I CA 1.276 62.610 61.300 0.056 0.000 1.425 34 I CB -0.294 37.726 38.000 0.033 0.000 1.079 34 I HN 0.334 nan 8.210 nan 0.000 0.425 35 N N -0.395 118.330 118.700 0.041 0.000 2.454 35 N HA 0.030 4.794 4.740 0.041 0.000 0.177 35 N C 0.425 175.983 175.510 0.080 0.000 1.049 35 N CA 0.371 53.452 53.050 0.052 0.000 0.887 35 N CB -0.013 38.489 38.487 0.025 0.000 1.095 35 N HN 0.105 nan 8.380 nan 0.000 0.446 36 T N 1.810 116.405 114.554 0.069 0.000 2.908 36 T HA -0.039 4.336 4.350 0.041 0.000 0.301 36 T C 0.018 174.823 174.700 0.176 0.000 1.019 36 T CA -0.124 62.038 62.100 0.103 0.000 1.152 36 T CB -0.022 68.877 68.868 0.051 0.000 0.966 36 T HN 0.006 nan 8.240 nan 0.000 0.540 37 F N 4.950 124.953 119.950 0.088 0.000 2.533 37 F HA 0.355 4.907 4.527 0.043 0.000 0.378 37 F C -0.341 175.573 175.800 0.190 0.000 1.070 37 F CA -0.548 57.516 58.000 0.107 0.000 1.172 37 F CB -0.088 38.952 39.000 0.067 0.000 1.085 37 F HN 0.576 nan 8.300 nan 0.000 0.552 38 Y N 4.635 124.577 120.300 -0.596 0.000 2.264 38 Y HA 0.183 4.753 4.550 0.033 0.000 0.321 38 Y C 0.016 175.670 175.900 -0.409 0.000 1.199 38 Y CA -0.637 57.242 58.100 -0.369 0.000 1.175 38 Y CB 0.802 39.191 38.460 -0.118 0.000 1.213 38 Y HN 0.480 nan 8.280 nan 0.000 0.414 39 S N 2.896 118.090 115.700 -0.844 0.000 2.428 39 S HA -0.100 4.394 4.470 0.041 0.000 0.230 39 S C 0.962 175.285 174.600 -0.461 0.000 1.014 39 S CA 0.733 58.591 58.200 -0.571 0.000 0.957 39 S CB -0.164 62.797 63.200 -0.397 0.000 0.784 39 S HN 0.738 nan 8.310 nan 0.000 0.499 40 N N 1.537 119.740 118.700 -0.829 0.000 3.243 40 N HA 0.064 4.829 4.740 0.041 0.000 0.310 40 N C 0.571 176.041 175.510 -0.065 0.000 1.313 40 N CA -0.059 52.730 53.050 -0.436 0.000 1.204 40 N CB 0.033 38.275 38.487 -0.409 0.000 1.483 40 N HN 0.305 nan 8.380 nan 0.000 0.553 41 K N 0.360 120.779 120.400 0.033 0.000 2.365 41 K HA -0.125 4.220 4.320 0.041 0.000 0.199 41 K C 1.689 178.410 176.600 0.201 0.000 1.045 41 K CA 0.759 57.145 56.287 0.165 0.000 0.962 41 K CB 0.164 32.746 32.500 0.137 0.000 0.759 41 K HN 0.550 nan 8.250 nan 0.000 0.469 42 E N 1.639 121.946 120.200 0.179 0.000 2.331 42 E HA -0.210 4.165 4.350 0.041 0.000 0.199 42 E C 1.715 178.221 176.600 -0.157 0.000 1.008 42 E CA 1.154 57.609 56.400 0.092 0.000 0.843 42 E CB -0.627 29.221 29.700 0.247 0.000 0.761 42 E HN 0.444 nan 8.360 nan 0.000 0.507 43 I N 0.162 120.667 120.570 -0.107 0.000 2.756 43 I HA -0.122 4.073 4.170 0.041 0.000 0.262 43 I C 2.243 178.206 176.117 -0.257 0.000 1.225 43 I CA 0.661 61.799 61.300 -0.269 0.000 1.472 43 I CB -1.089 36.801 38.000 -0.183 0.000 1.094 43 I HN 0.164 nan 8.210 nan 0.000 0.454 44 F N 0.794 120.645 119.950 -0.165 0.000 2.184 44 F HA -0.200 4.354 4.527 0.044 0.000 0.301 44 F C 1.884 177.584 175.800 -0.168 0.000 1.076 44 F CA 1.609 59.499 58.000 -0.183 0.000 1.295 44 F CB -1.037 37.819 39.000 -0.239 0.000 1.026 44 F HN 0.215 nan 8.300 nan 0.000 0.494 45 L N 1.794 122.234 121.223 -1.306 0.000 2.131 45 L HA 0.020 4.385 4.340 0.041 0.000 0.206 45 L C 2.785 179.413 176.870 -0.404 0.000 1.087 45 L CA 1.804 56.053 54.840 -0.984 0.000 0.767 45 L CB -0.779 40.609 42.059 -1.119 0.000 0.917 45 L HN 0.295 nan 8.230 nan 0.000 0.441 46 R N -1.209 119.100 120.500 -0.317 0.000 2.148 46 R HA -0.081 4.283 4.340 0.041 0.000 0.227 46 R C 1.684 177.907 176.300 -0.128 0.000 1.103 46 R CA 1.214 57.215 56.100 -0.165 0.000 0.983 46 R CB -0.785 29.444 30.300 -0.118 0.000 0.874 46 R HN 0.269 nan 8.270 nan 0.000 0.451 47 E N 1.536 121.647 120.200 -0.148 0.000 2.077 47 E HA -0.105 4.269 4.350 0.041 0.000 0.193 47 E C 2.159 178.723 176.600 -0.059 0.000 0.989 47 E CA 1.158 57.502 56.400 -0.093 0.000 0.800 47 E CB -0.187 29.463 29.700 -0.084 0.000 0.746 47 E HN 0.443 nan 8.360 nan 0.000 0.452 48 L N 0.239 121.426 121.223 -0.060 0.000 2.109 48 L HA -0.035 4.330 4.340 0.041 0.000 0.207 48 L C 2.545 179.396 176.870 -0.031 0.000 1.086 48 L CA 0.595 55.423 54.840 -0.019 0.000 0.760 48 L CB -0.330 41.735 42.059 0.010 0.000 0.910 48 L HN 0.053 nan 8.230 nan 0.000 0.437 49 I N -0.530 120.010 120.570 -0.049 0.000 2.252 49 I HA -0.279 3.916 4.170 0.041 0.000 0.245 49 I C 2.878 178.988 176.117 -0.012 0.000 1.102 49 I CA 1.368 62.650 61.300 -0.029 0.000 1.385 49 I CB -0.219 37.762 38.000 -0.032 0.000 1.064 49 I HN 0.254 nan 8.210 nan 0.000 0.414 50 S N 1.376 117.065 115.700 -0.019 0.000 2.382 50 S HA -0.205 4.289 4.470 0.041 0.000 0.228 50 S C 1.869 176.458 174.600 -0.019 0.000 1.027 50 S CA 1.771 59.966 58.200 -0.008 0.000 0.991 50 S CB -0.339 62.851 63.200 -0.018 0.000 0.823 50 S HN 0.398 nan 8.310 nan 0.000 0.469 51 N N 1.476 120.157 118.700 -0.032 0.000 2.104 51 N HA -0.020 4.745 4.740 0.041 0.000 0.190 51 N C 1.988 177.461 175.510 -0.062 0.000 1.024 51 N CA 1.488 54.510 53.050 -0.046 0.000 0.853 51 N CB -0.963 37.499 38.487 -0.041 0.000 1.008 51 N HN 0.415 nan 8.380 nan 0.000 0.424 52 S N 0.224 115.887 115.700 -0.061 0.000 2.353 52 S HA -0.146 4.349 4.470 0.041 0.000 0.222 52 S C 2.106 176.633 174.600 -0.122 0.000 1.035 52 S CA 1.397 59.541 58.200 -0.093 0.000 1.025 52 S CB -0.504 62.651 63.200 -0.075 0.000 0.902 52 S HN 0.457 nan 8.310 nan 0.000 0.440 53 S N 1.360 117.029 115.700 -0.051 0.000 2.370 53 S HA -0.189 4.305 4.470 0.041 0.000 0.226 53 S C 1.479 176.085 174.600 0.010 0.000 1.033 53 S CA 1.647 59.859 58.200 0.020 0.000 1.011 53 S CB -0.600 62.692 63.200 0.153 0.000 0.852 53 S HN 0.393 nan 8.310 nan 0.000 0.457 54 D N 1.308 121.702 120.400 -0.009 0.000 2.117 54 D HA 0.050 4.715 4.640 0.041 0.000 0.198 54 D C 2.257 178.532 176.300 -0.041 0.000 0.982 54 D CA 1.302 55.294 54.000 -0.013 0.000 0.828 54 D CB -0.723 40.059 40.800 -0.030 0.000 0.967 54 D HN 0.513 nan 8.370 nan 0.000 0.464 55 A N 0.434 123.208 122.820 -0.077 0.000 1.972 55 A HA -0.096 4.249 4.320 0.041 0.000 0.219 55 A C 2.334 179.842 177.584 -0.127 0.000 1.169 55 A CA 0.841 52.823 52.037 -0.092 0.000 0.635 55 A CB -0.628 18.308 19.000 -0.106 0.000 0.810 55 A HN 0.197 nan 8.150 nan 0.000 0.446 56 L N -0.752 120.336 121.223 -0.225 0.000 2.072 56 L HA -0.124 4.241 4.340 0.041 0.000 0.205 56 L C 2.008 178.811 176.870 -0.113 0.000 1.079 56 L CA 1.088 55.715 54.840 -0.356 0.000 0.752 56 L CB -0.526 40.931 42.059 -1.004 0.000 0.906 56 L HN 0.241 nan 8.230 nan 0.000 0.436 57 D N 0.260 120.677 120.400 0.028 0.000 2.123 57 D HA -0.235 4.430 4.640 0.041 0.000 0.196 57 D C 2.080 178.443 176.300 0.105 0.000 0.992 57 D CA 1.297 55.381 54.000 0.141 0.000 0.833 57 D CB -0.005 40.862 40.800 0.112 0.000 0.954 57 D HN 0.202 nan 8.370 nan 0.000 0.455 58 K N -0.056 120.374 120.400 0.051 0.000 2.025 58 K HA -0.121 4.224 4.320 0.041 0.000 0.207 58 K C 2.037 178.694 176.600 0.095 0.000 1.049 58 K CA 0.631 56.963 56.287 0.076 0.000 0.933 58 K CB -0.170 32.348 32.500 0.030 0.000 0.714 58 K HN -0.041 nan 8.250 nan 0.000 0.438 59 I N 1.599 122.183 120.570 0.023 0.000 2.315 59 I HA -0.179 4.016 4.170 0.041 0.000 0.248 59 I C 2.289 178.421 176.117 0.024 0.000 1.117 59 I CA 1.218 62.515 61.300 -0.005 0.000 1.404 59 I CB -0.407 37.553 38.000 -0.068 0.000 1.071 59 I HN 0.164 nan 8.210 nan 0.000 0.419 60 R N -0.922 119.614 120.500 0.060 0.000 2.073 60 R HA -0.259 4.106 4.340 0.041 0.000 0.234 60 R C 2.565 178.916 176.300 0.085 0.000 1.134 60 R CA 1.977 58.124 56.100 0.079 0.000 0.952 60 R CB -0.743 29.641 30.300 0.140 0.000 0.850 60 R HN 0.440 nan 8.270 nan 0.000 0.433 61 Y N 1.512 121.823 120.300 0.019 0.000 2.128 61 Y HA -0.199 4.376 4.550 0.042 0.000 0.284 61 Y C 1.841 177.743 175.900 0.003 0.000 1.154 61 Y CA 2.095 60.203 58.100 0.013 0.000 1.149 61 Y CB -0.095 38.373 38.460 0.013 0.000 0.976 61 Y HN 0.193 nan 8.280 nan 0.000 0.505 62 E N -0.310 119.891 120.200 0.002 0.000 2.153 62 E HA -0.182 4.192 4.350 0.041 0.000 0.194 62 E C 2.114 178.635 176.600 -0.133 0.000 0.988 62 E CA 1.356 57.700 56.400 -0.094 0.000 0.811 62 E CB -0.240 29.475 29.700 0.025 0.000 0.746 62 E HN 0.594 nan 8.360 nan 0.000 0.466 63 S N 0.172 115.819 115.700 -0.088 0.000 2.603 63 S HA 0.015 4.510 4.470 0.041 0.000 0.229 63 S C 1.747 176.289 174.600 -0.096 0.000 0.972 63 S CA 0.217 58.371 58.200 -0.078 0.000 0.935 63 S CB -0.164 63.009 63.200 -0.045 0.000 0.769 63 S HN 0.167 nan 8.310 nan 0.000 0.536 64 L N 1.444 122.572 121.223 -0.158 0.000 2.209 64 L HA 0.049 4.414 4.340 0.041 0.000 0.207 64 L C 2.563 179.346 176.870 -0.145 0.000 1.094 64 L CA 1.389 56.139 54.840 -0.149 0.000 0.790 64 L CB -0.602 41.340 42.059 -0.195 0.000 0.932 64 L HN 0.547 nan 8.230 nan 0.000 0.447 65 T N -5.015 109.428 114.554 -0.185 0.000 3.105 65 T HA 0.073 4.447 4.350 0.041 0.000 0.253 65 T C 0.148 174.795 174.700 -0.089 0.000 1.047 65 T CA -0.186 61.837 62.100 -0.129 0.000 0.944 65 T CB 0.127 68.910 68.868 -0.140 0.000 1.016 65 T HN 0.022 nan 8.240 nan 0.000 0.544 66 D N 0.818 121.167 120.400 -0.085 0.000 2.584 66 D HA 0.307 4.972 4.640 0.041 0.000 0.238 66 D C -2.504 173.766 176.300 -0.050 0.000 1.302 66 D CA -1.839 52.127 54.000 -0.056 0.000 0.884 66 D CB 1.531 42.303 40.800 -0.046 0.000 1.456 66 D HN -0.119 nan 8.370 nan 0.000 0.528 67 P HA -0.155 nan 4.420 nan 0.000 0.218 67 P C 1.467 178.749 177.300 -0.030 0.000 1.146 67 P CA 1.195 64.275 63.100 -0.035 0.000 0.813 67 P CB 0.243 31.926 31.700 -0.028 0.000 0.778 68 S N -0.452 115.231 115.700 -0.028 0.000 2.442 68 S HA -0.161 4.334 4.470 0.041 0.000 0.236 68 S C 1.778 176.359 174.600 -0.032 0.000 1.007 68 S CA 0.960 59.145 58.200 -0.025 0.000 0.965 68 S CB -0.923 62.265 63.200 -0.020 0.000 0.773 68 S HN 0.168 nan 8.310 nan 0.000 0.504 69 K N 0.772 121.148 120.400 -0.040 0.000 2.281 69 K HA 0.059 4.404 4.320 0.041 0.000 0.203 69 K C 1.345 177.910 176.600 -0.058 0.000 1.046 69 K CA 1.104 57.358 56.287 -0.056 0.000 0.938 69 K CB -0.393 32.071 32.500 -0.061 0.000 0.737 69 K HN 0.468 nan 8.250 nan 0.000 0.458 70 L N 0.721 121.918 121.223 -0.043 0.000 2.611 70 L HA -0.004 4.361 4.340 0.041 0.000 0.229 70 L C 0.623 177.476 176.870 -0.027 0.000 1.137 70 L CA -0.074 54.745 54.840 -0.036 0.000 0.901 70 L CB 0.018 42.063 42.059 -0.024 0.000 1.098 70 L HN 0.037 nan 8.230 nan 0.000 0.456 71 D N -0.106 120.278 120.400 -0.027 0.000 2.310 71 D HA -0.115 4.549 4.640 0.041 0.000 0.212 71 D C 1.997 178.284 176.300 -0.020 0.000 0.965 71 D CA 1.157 55.145 54.000 -0.019 0.000 0.879 71 D CB 0.165 40.955 40.800 -0.017 0.000 0.921 71 D HN 0.327 nan 8.370 nan 0.000 0.510 72 S N -0.640 115.042 115.700 -0.031 0.000 2.605 72 S HA 0.415 4.910 4.470 0.041 0.000 0.217 72 S C 0.940 175.523 174.600 -0.030 0.000 0.958 72 S CA 0.026 58.208 58.200 -0.031 0.000 0.919 72 S CB 0.557 63.731 63.200 -0.045 0.000 0.780 72 S HN 0.238 nan 8.310 nan 0.000 0.507 73 G N 0.733 109.518 108.800 -0.024 0.000 2.350 73 G HA2 0.130 4.114 3.960 0.041 0.000 0.274 73 G HA3 0.130 4.114 3.960 0.041 0.000 0.274 73 G C -0.115 174.777 174.900 -0.013 0.000 1.621 73 G CA -0.762 44.330 45.100 -0.013 0.000 0.935 73 G HN -0.040 nan 8.290 nan 0.000 0.694 74 K N 0.195 120.600 120.400 0.008 0.000 2.243 74 K HA 0.054 4.399 4.320 0.041 0.000 0.201 74 K C 0.771 177.392 176.600 0.034 0.000 1.051 74 K CA 0.682 56.979 56.287 0.016 0.000 0.970 74 K CB 0.246 32.760 32.500 0.023 0.000 0.755 74 K HN 0.653 nan 8.250 nan 0.000 0.465 75 E N 1.241 121.476 120.200 0.059 0.000 2.290 75 E HA 0.140 4.515 4.350 0.041 0.000 0.277 75 E C -0.548 176.086 176.600 0.057 0.000 1.035 75 E CA 0.139 56.614 56.400 0.125 0.000 0.873 75 E CB 0.679 30.523 29.700 0.242 0.000 1.029 75 E HN 0.017 nan 8.360 nan 0.000 0.419 76 L N 6.069 127.353 121.223 0.100 0.000 2.301 76 L HA 0.446 4.811 4.340 0.041 0.000 0.278 76 L C -0.177 176.752 176.870 0.099 0.000 1.022 76 L CA -0.546 54.294 54.840 0.000 0.000 0.854 76 L CB 0.007 42.132 42.059 0.110 0.000 1.226 76 L HN 0.710 nan 8.230 nan 0.000 0.429 77 H N 2.966 122.020 119.070 -0.026 0.000 2.932 77 H HA 0.587 5.167 4.556 0.041 0.000 0.307 77 H C -1.706 173.612 175.328 -0.016 0.000 1.391 77 H CA -0.991 55.080 56.048 0.037 0.000 1.130 77 H CB 2.159 31.966 29.762 0.075 0.000 1.836 77 H HN 0.338 nan 8.280 nan 0.000 0.522 78 I N 1.651 122.369 120.570 0.247 0.000 2.499 78 I HA 0.255 4.450 4.170 0.041 0.000 0.288 78 I C -0.907 175.322 176.117 0.186 0.000 1.048 78 I CA -0.468 60.912 61.300 0.133 0.000 1.062 78 I CB 1.993 40.038 38.000 0.075 0.000 1.238 78 I HN 0.477 nan 8.210 nan 0.000 0.426 79 N N 6.841 125.612 118.700 0.119 0.000 2.372 79 N HA 0.635 5.400 4.740 0.041 0.000 0.291 79 N C -1.331 174.128 175.510 -0.086 0.000 1.024 79 N CA -0.756 52.307 53.050 0.022 0.000 0.873 79 N CB 2.194 40.614 38.487 -0.111 0.000 1.206 79 N HN 0.336 nan 8.380 nan 0.000 0.486 80 L N 3.381 124.569 121.223 -0.058 0.000 2.287 80 L HA 0.565 4.930 4.340 0.041 0.000 0.287 80 L C -0.630 176.166 176.870 -0.125 0.000 1.022 80 L CA -0.552 54.248 54.840 -0.067 0.000 0.814 80 L CB 1.016 43.084 42.059 0.015 0.000 1.217 80 L HN 0.432 nan 8.230 nan 0.000 0.420 81 I N 4.871 125.336 120.570 -0.176 0.000 2.448 81 I HA 0.349 4.544 4.170 0.041 0.000 0.281 81 I C -2.400 173.687 176.117 -0.049 0.000 1.027 81 I CA -1.895 59.288 61.300 -0.194 0.000 1.111 81 I CB 1.947 39.703 38.000 -0.407 0.000 1.236 81 I HN 0.316 nan 8.210 nan 0.000 0.452 82 P HA 0.230 nan 4.420 nan 0.000 0.282 82 P C -0.901 176.422 177.300 0.038 0.000 1.249 82 P CA -0.534 62.590 63.100 0.040 0.000 0.806 82 P CB 0.888 32.628 31.700 0.066 0.000 0.984 83 N N 2.079 120.794 118.700 0.026 0.000 2.607 83 N HA 0.106 4.870 4.740 0.041 0.000 0.271 83 N C 0.395 175.921 175.510 0.027 0.000 1.142 83 N CA -0.289 52.778 53.050 0.028 0.000 0.810 83 N CB 0.897 39.395 38.487 0.017 0.000 1.306 83 N HN 0.107 nan 8.380 nan 0.000 0.536 84 K N 1.197 121.616 120.400 0.032 0.000 2.147 84 K HA -0.178 4.167 4.320 0.041 0.000 0.205 84 K C 1.677 178.295 176.600 0.029 0.000 1.049 84 K CA 1.395 57.700 56.287 0.029 0.000 0.936 84 K CB 0.277 32.793 32.500 0.027 0.000 0.722 84 K HN 0.551 nan 8.250 nan 0.000 0.446 85 Q N 0.974 120.792 119.800 0.030 0.000 2.046 85 Q HA -0.173 4.192 4.340 0.041 0.000 0.200 85 Q C 0.904 176.926 176.000 0.036 0.000 0.975 85 Q CA 1.922 57.744 55.803 0.031 0.000 0.836 85 Q CB 0.188 28.945 28.738 0.031 0.000 0.896 85 Q HN 0.174 nan 8.270 nan 0.000 0.428 86 D N -0.145 120.278 120.400 0.038 0.000 2.323 86 D HA -0.012 4.653 4.640 0.041 0.000 0.209 86 D C -0.034 176.300 176.300 0.056 0.000 0.973 86 D CA 0.370 54.400 54.000 0.050 0.000 0.874 86 D CB 0.017 40.843 40.800 0.044 0.000 0.930 86 D HN 0.224 nan 8.370 nan 0.000 0.521 87 R N 0.634 121.157 120.500 0.038 0.000 3.267 87 R HA -0.153 4.212 4.340 0.041 0.000 0.254 87 R C -0.982 175.327 176.300 0.014 0.000 0.993 87 R CA 0.863 56.984 56.100 0.035 0.000 0.670 87 R CB -2.195 28.133 30.300 0.048 0.000 1.125 87 R HN 0.337 nan 8.270 nan 0.000 0.434 88 T N -1.755 112.788 114.554 -0.019 0.000 2.887 88 T HA 0.643 5.018 4.350 0.041 0.000 0.288 88 T C -0.425 174.244 174.700 -0.052 0.000 1.021 88 T CA -1.127 60.920 62.100 -0.089 0.000 1.000 88 T CB 2.350 71.116 68.868 -0.170 0.000 1.034 88 T HN 0.166 nan 8.240 nan 0.000 0.467 89 L N 1.967 123.154 121.223 -0.060 0.000 2.333 89 L HA 0.723 5.088 4.340 0.041 0.000 0.280 89 L C -0.598 176.245 176.870 -0.046 0.000 1.004 89 L CA -0.001 54.833 54.840 -0.011 0.000 0.820 89 L CB 1.907 44.006 42.059 0.067 0.000 1.247 89 L HN 0.946 nan 8.230 nan 0.000 0.416 90 T N 6.154 120.674 114.554 -0.056 0.000 2.807 90 T HA 0.625 5.000 4.350 0.041 0.000 0.279 90 T C -0.544 174.116 174.700 -0.066 0.000 0.993 90 T CA -0.064 61.991 62.100 -0.074 0.000 0.970 90 T CB 0.997 69.804 68.868 -0.102 0.000 0.950 90 T HN 0.355 nan 8.240 nan 0.000 0.441 91 I N 3.528 124.073 120.570 -0.041 0.000 2.354 91 I HA 0.384 4.579 4.170 0.041 0.000 0.286 91 I C -0.410 175.678 176.117 -0.049 0.000 1.007 91 I CA -0.512 60.766 61.300 -0.036 0.000 1.167 91 I CB 1.392 39.390 38.000 -0.003 0.000 1.320 91 I HN 0.302 nan 8.210 nan 0.000 0.458 92 V N 5.611 125.485 119.914 -0.066 0.000 2.459 92 V HA 0.582 4.726 4.120 0.041 0.000 0.295 92 V C -0.561 175.493 176.094 -0.066 0.000 1.029 92 V CA -0.583 61.677 62.300 -0.067 0.000 0.874 92 V CB 1.666 33.440 31.823 -0.081 0.000 0.985 92 V HN 0.851 nan 8.190 nan 0.000 0.438 93 D N 1.383 121.723 120.400 -0.101 0.000 2.523 93 D HA 0.521 5.186 4.640 0.041 0.000 0.236 93 D C 0.175 176.344 176.300 -0.217 0.000 1.094 93 D CA -0.469 53.433 54.000 -0.164 0.000 0.942 93 D CB 1.932 42.635 40.800 -0.162 0.000 1.447 93 D HN 0.488 nan 8.370 nan 0.000 0.479 94 T N -1.872 112.489 114.554 -0.321 0.000 3.258 94 T HA 0.512 4.887 4.350 0.041 0.000 0.259 94 T C 0.950 175.516 174.700 -0.224 0.000 0.963 94 T CA -0.524 61.410 62.100 -0.276 0.000 0.919 94 T CB -0.306 68.345 68.868 -0.361 0.000 1.110 94 T HN 0.542 nan 8.240 nan 0.000 0.550 95 G N 1.085 109.760 108.800 -0.209 0.000 2.486 95 G HA2 0.387 4.372 3.960 0.041 0.000 0.272 95 G HA3 0.387 4.372 3.960 0.041 0.000 0.272 95 G C 0.828 175.648 174.900 -0.134 0.000 1.426 95 G CA -0.559 44.432 45.100 -0.181 0.000 1.058 95 G HN 0.429 nan 8.290 nan 0.000 0.531 96 I N -0.288 120.219 120.570 -0.105 0.000 2.676 96 I HA 0.220 4.415 4.170 0.041 0.000 0.259 96 I C 1.363 177.433 176.117 -0.079 0.000 1.194 96 I CA 1.642 62.878 61.300 -0.107 0.000 1.473 96 I CB -0.497 37.477 38.000 -0.043 0.000 1.096 96 I HN 1.002 nan 8.210 nan 0.000 0.443 97 G N 0.788 109.577 108.800 -0.020 0.000 2.829 97 G HA2 -0.246 3.738 3.960 0.041 0.000 0.628 97 G HA3 -0.246 3.738 3.960 0.041 0.000 0.628 97 G C -0.515 174.472 174.900 0.145 0.000 1.412 97 G CA -0.251 44.876 45.100 0.044 0.000 0.864 97 G HN 0.217 nan 8.290 nan 0.000 0.544 98 M N 1.045 120.700 119.600 0.093 0.000 2.393 98 M HA 0.503 5.008 4.480 0.041 0.000 0.316 98 M C 0.839 177.151 176.300 0.020 0.000 1.087 98 M CA -0.424 54.880 55.300 0.007 0.000 0.937 98 M CB 2.470 35.009 32.600 -0.101 0.000 1.668 98 M HN 1.043 nan 8.290 nan 0.000 0.438 99 T N -1.599 112.871 114.554 -0.139 0.000 2.849 99 T HA 0.275 4.649 4.350 0.041 0.000 0.284 99 T C 0.970 175.564 174.700 -0.177 0.000 1.004 99 T CA -0.689 61.344 62.100 -0.111 0.000 1.021 99 T CB 1.344 70.071 68.868 -0.236 0.000 1.013 99 T HN 0.765 nan 8.240 nan 0.000 0.527 100 K N 0.551 120.763 120.400 -0.312 0.000 2.113 100 K HA -0.166 4.178 4.320 0.041 0.000 0.208 100 K C 2.448 178.865 176.600 -0.305 0.000 1.047 100 K CA 1.435 57.371 56.287 -0.585 0.000 0.928 100 K CB -0.839 31.181 32.500 -0.799 0.000 0.716 100 K HN 0.779 nan 8.250 nan 0.000 0.446 101 A N 1.568 124.265 122.820 -0.205 0.000 1.940 101 A HA -0.211 4.134 4.320 0.041 0.000 0.219 101 A C 1.656 179.145 177.584 -0.158 0.000 1.176 101 A CA 1.962 53.907 52.037 -0.153 0.000 0.631 101 A CB -0.451 18.481 19.000 -0.113 0.000 0.814 101 A HN 0.331 nan 8.150 nan 0.000 0.446 102 D N 0.151 120.444 120.400 -0.179 0.000 2.092 102 D HA -0.147 4.518 4.640 0.041 0.000 0.193 102 D C 1.988 178.158 176.300 -0.216 0.000 0.994 102 D CA 1.254 55.143 54.000 -0.186 0.000 0.828 102 D CB -0.388 40.295 40.800 -0.196 0.000 0.963 102 D HN 0.446 nan 8.370 nan 0.000 0.450 103 L N 0.222 121.304 121.223 -0.235 0.000 2.046 103 L HA -0.145 4.220 4.340 0.041 0.000 0.208 103 L C 2.488 179.239 176.870 -0.199 0.000 1.077 103 L CA 0.898 55.594 54.840 -0.240 0.000 0.747 103 L CB -0.256 41.724 42.059 -0.133 0.000 0.896 103 L HN 0.055 nan 8.230 nan 0.000 0.432 104 I N -0.911 119.544 120.570 -0.192 0.000 2.429 104 I HA -0.124 4.071 4.170 0.041 0.000 0.247 104 I C 1.842 177.893 176.117 -0.110 0.000 1.099 104 I CA 0.789 61.964 61.300 -0.209 0.000 1.422 104 I CB -0.085 37.679 38.000 -0.394 0.000 1.112 104 I HN 0.309 nan 8.210 nan 0.000 0.430 105 N N -0.133 118.506 118.700 -0.102 0.000 2.672 105 N HA 0.042 4.807 4.740 0.041 0.000 0.229 105 N C 1.406 176.888 175.510 -0.046 0.000 1.043 105 N CA 0.352 53.374 53.050 -0.048 0.000 0.932 105 N CB -0.438 38.027 38.487 -0.036 0.000 1.500 105 N HN 0.126 nan 8.380 nan 0.000 0.445 106 N N 1.929 120.585 118.700 -0.073 0.000 2.120 106 N HA -0.005 4.760 4.740 0.041 0.000 0.188 106 N C 1.909 177.384 175.510 -0.058 0.000 1.024 106 N CA 0.667 53.680 53.050 -0.062 0.000 0.852 106 N CB -0.362 38.078 38.487 -0.078 0.000 1.003 106 N HN 0.222 nan 8.380 nan 0.000 0.424 107 L N 0.080 121.249 121.223 -0.090 0.000 2.156 107 L HA 0.012 4.377 4.340 0.041 0.000 0.208 107 L C 2.350 179.208 176.870 -0.021 0.000 1.095 107 L CA 1.030 55.815 54.840 -0.090 0.000 0.770 107 L CB -0.677 41.271 42.059 -0.185 0.000 0.914 107 L HN 0.209 nan 8.230 nan 0.000 0.439 108 G N -1.350 107.453 108.800 0.004 0.000 2.421 108 G HA2 -0.232 3.753 3.960 0.041 0.000 0.217 108 G HA3 -0.232 3.753 3.960 0.041 0.000 0.217 108 G C 1.641 176.579 174.900 0.063 0.000 1.143 108 G CA 1.109 46.254 45.100 0.075 0.000 0.784 108 G HN 0.221 nan 8.290 nan 0.000 0.541 109 T N 0.776 115.350 114.554 0.034 0.000 2.737 109 T HA -0.056 4.319 4.350 0.041 0.000 0.265 109 T C 2.451 177.169 174.700 0.030 0.000 1.038 109 T CA 1.198 63.316 62.100 0.030 0.000 1.144 109 T CB -0.194 68.682 68.868 0.014 0.000 0.866 109 T HN 0.258 nan 8.240 nan 0.000 0.434 110 I N 1.237 121.819 120.570 0.021 0.000 2.233 110 I HA -0.015 4.180 4.170 0.041 0.000 0.243 110 I C 2.894 179.040 176.117 0.048 0.000 1.093 110 I CA 1.061 62.375 61.300 0.024 0.000 1.380 110 I CB -0.524 37.481 38.000 0.007 0.000 1.067 110 I HN 0.185 nan 8.210 nan 0.000 0.413 111 A N 0.837 123.697 122.820 0.065 0.000 2.032 111 A HA -0.307 4.038 4.320 0.041 0.000 0.221 111 A C 2.367 179.995 177.584 0.074 0.000 1.165 111 A CA 2.169 54.267 52.037 0.102 0.000 0.645 111 A CB -0.662 18.439 19.000 0.169 0.000 0.807 111 A HN 0.428 nan 8.150 nan 0.000 0.453 112 K N 0.263 120.697 120.400 0.057 0.000 2.057 112 K HA -0.157 4.187 4.320 0.041 0.000 0.207 112 K C 2.265 178.890 176.600 0.041 0.000 1.049 112 K CA 1.867 58.178 56.287 0.041 0.000 0.931 112 K CB -0.209 32.315 32.500 0.040 0.000 0.714 112 K HN 0.610 nan 8.250 nan 0.000 0.440 113 S N -0.908 114.822 115.700 0.050 0.000 2.436 113 S HA 0.005 4.500 4.470 0.041 0.000 0.228 113 S C 2.115 176.768 174.600 0.089 0.000 1.014 113 S CA 0.679 58.913 58.200 0.057 0.000 0.950 113 S CB -0.154 63.076 63.200 0.050 0.000 0.784 113 S HN 0.431 nan 8.310 nan 0.000 0.504 114 G N 1.130 109.996 108.800 0.109 0.000 2.421 114 G HA2 -0.043 3.942 3.960 0.041 0.000 0.217 114 G HA3 -0.043 3.942 3.960 0.041 0.000 0.217 114 G C 1.403 176.400 174.900 0.162 0.000 1.143 114 G CA 1.156 46.362 45.100 0.177 0.000 0.784 114 G HN 0.527 nan 8.290 nan 0.000 0.541 115 T N 0.535 115.149 114.554 0.100 0.000 2.652 115 T HA -0.133 4.242 4.350 0.041 0.000 0.267 115 T C 2.231 176.945 174.700 0.023 0.000 1.039 115 T CA 1.621 63.762 62.100 0.068 0.000 1.153 115 T CB -0.180 68.693 68.868 0.009 0.000 0.863 115 T HN 0.380 nan 8.240 nan 0.000 0.428 116 K N 0.932 121.338 120.400 0.011 0.000 2.032 116 K HA -0.096 4.248 4.320 0.041 0.000 0.209 116 K C 2.493 179.072 176.600 -0.035 0.000 1.048 116 K CA 1.387 57.663 56.287 -0.018 0.000 0.927 116 K CB -0.357 32.145 32.500 0.003 0.000 0.712 116 K HN 0.283 nan 8.250 nan 0.000 0.441 117 A N 0.715 123.547 122.820 0.019 0.000 1.902 117 A HA -0.167 4.178 4.320 0.041 0.000 0.217 117 A C 1.987 179.409 177.584 -0.269 0.000 1.181 117 A CA 1.362 53.419 52.037 0.033 0.000 0.623 117 A CB -0.780 18.387 19.000 0.277 0.000 0.818 117 A HN 0.542 nan 8.150 nan 0.000 0.443 118 F N 0.056 119.605 119.950 -0.668 0.000 2.146 118 F HA -0.069 4.480 4.527 0.036 0.000 0.298 118 F C 2.187 177.639 175.800 -0.580 0.000 1.096 118 F CA 1.681 58.985 58.000 -1.160 0.000 1.275 118 F CB -0.501 38.063 39.000 -0.728 0.000 1.008 118 F HN 0.162 nan 8.300 nan 0.000 0.480 119 M N 0.021 119.359 119.600 -0.438 0.000 2.159 119 M HA -0.209 4.295 4.480 0.041 0.000 0.263 119 M C 2.045 178.154 176.300 -0.318 0.000 1.063 119 M CA 1.895 56.943 55.300 -0.420 0.000 1.110 119 M CB -0.382 32.065 32.600 -0.255 0.000 1.374 119 M HN 0.157 nan 8.290 nan 0.000 0.411 120 E N 0.019 120.084 120.200 -0.224 0.000 2.106 120 E HA -0.145 4.230 4.350 0.041 0.000 0.192 120 E C 2.021 178.532 176.600 -0.148 0.000 0.984 120 E CA 1.218 57.532 56.400 -0.143 0.000 0.806 120 E CB -0.151 29.508 29.700 -0.069 0.000 0.750 120 E HN 0.512 nan 8.360 nan 0.000 0.458 121 A N 1.074 123.775 122.820 -0.199 0.000 1.930 121 A HA -0.133 4.212 4.320 0.041 0.000 0.217 121 A C 2.139 179.633 177.584 -0.150 0.000 1.175 121 A CA 0.907 52.876 52.037 -0.113 0.000 0.627 121 A CB -0.584 18.390 19.000 -0.043 0.000 0.815 121 A HN 0.147 nan 8.150 nan 0.000 0.443 122 L N -0.891 120.143 121.223 -0.315 0.000 2.265 122 L HA -0.151 4.214 4.340 0.041 0.000 0.215 122 L C 0.843 177.615 176.870 -0.165 0.000 1.117 122 L CA 0.769 55.438 54.840 -0.286 0.000 0.782 122 L CB -0.316 41.464 42.059 -0.464 0.000 0.914 122 L HN 0.462 nan 8.230 nan 0.000 0.441 123 Q N -0.804 118.908 119.800 -0.146 0.000 2.506 123 Q HA 0.503 4.868 4.340 0.041 0.000 0.242 123 Q C 0.295 176.261 176.000 -0.056 0.000 1.060 123 Q CA 0.447 56.195 55.803 -0.091 0.000 0.826 123 Q CB 1.428 30.108 28.738 -0.095 0.000 1.169 123 Q HN 0.281 nan 8.270 nan 0.000 0.521 124 A N 1.215 124.015 122.820 -0.033 0.000 2.931 124 A HA 0.153 4.498 4.320 0.041 0.000 0.208 124 A C 0.927 178.512 177.584 0.002 0.000 2.424 124 A CA 0.171 52.203 52.037 -0.009 0.000 1.795 124 A CB -1.047 17.953 19.000 -0.001 0.000 0.256 124 A HN 1.057 nan 8.150 nan 0.000 0.549 125 G N -0.922 107.872 108.800 -0.010 0.000 2.141 125 G HA2 0.374 4.359 3.960 0.041 0.000 0.164 125 G HA3 0.374 4.359 3.960 0.041 0.000 0.164 125 G C 0.681 175.595 174.900 0.024 0.000 1.009 125 G CA 0.977 46.080 45.100 0.006 0.000 0.677 125 G HN 2.219 nan 8.290 nan 0.000 0.508 126 A N 0.075 122.906 122.820 0.018 0.000 2.272 126 A HA 0.703 5.048 4.320 0.041 0.000 0.275 126 A C 0.478 178.082 177.584 0.034 0.000 1.096 126 A CA 0.378 52.453 52.037 0.064 0.000 0.822 126 A CB 0.518 19.591 19.000 0.122 0.000 1.088 126 A HN 0.808 nan 8.150 nan 0.000 0.495 127 D N -1.010 119.439 120.400 0.081 0.000 2.497 127 D HA 0.329 4.993 4.640 0.041 0.000 0.243 127 D C 0.652 176.953 176.300 0.003 0.000 1.039 127 D CA -0.595 53.419 54.000 0.023 0.000 1.052 127 D CB 1.097 41.968 40.800 0.117 0.000 1.344 127 D HN 0.302 nan 8.370 nan 0.000 0.553 128 I N 0.522 120.915 120.570 -0.294 0.000 2.423 128 I HA -0.282 3.913 4.170 0.041 0.000 0.254 128 I C 2.439 178.497 176.117 -0.098 0.000 1.151 128 I CA 1.466 62.636 61.300 -0.217 0.000 1.421 128 I CB -0.266 37.292 38.000 -0.738 0.000 1.079 128 I HN 0.431 nan 8.210 nan 0.000 0.431 129 S N 0.393 116.054 115.700 -0.066 0.000 2.469 129 S HA -0.123 4.372 4.470 0.041 0.000 0.238 129 S C 1.738 176.362 174.600 0.040 0.000 0.998 129 S CA 0.842 59.074 58.200 0.053 0.000 0.957 129 S CB -0.372 62.923 63.200 0.158 0.000 0.764 129 S HN 0.459 nan 8.310 nan 0.000 0.514 130 M N 0.576 120.244 119.600 0.114 0.000 2.495 130 M HA 0.379 4.884 4.480 0.041 0.000 0.237 130 M C 1.665 178.049 176.300 0.141 0.000 1.131 130 M CA 0.042 55.438 55.300 0.160 0.000 1.032 130 M CB -0.253 32.522 32.600 0.292 0.000 1.513 130 M HN 0.330 nan 8.290 nan 0.000 0.488 131 I N 0.523 121.022 120.570 -0.118 0.000 2.300 131 I HA -0.281 3.914 4.170 0.041 0.000 0.252 131 I C 2.046 178.037 176.117 -0.211 0.000 1.119 131 I CA 1.657 62.616 61.300 -0.568 0.000 1.384 131 I CB -0.093 37.494 38.000 -0.689 0.000 1.062 131 I HN 0.380 nan 8.210 nan 0.000 0.426 132 G N -0.530 108.200 108.800 -0.118 0.000 2.443 132 G HA2 -0.232 3.753 3.960 0.041 0.000 0.219 132 G HA3 -0.232 3.753 3.960 0.041 0.000 0.219 132 G C 1.416 176.245 174.900 -0.119 0.000 1.131 132 G CA 0.231 45.273 45.100 -0.096 0.000 0.775 132 G HN 0.506 nan 8.290 nan 0.000 0.547 133 Q N -0.847 118.840 119.800 -0.188 0.000 2.508 133 Q HA 0.015 4.380 4.340 0.041 0.000 0.214 133 Q C 0.651 176.281 176.000 -0.616 0.000 0.979 133 Q CA 0.535 56.084 55.803 -0.424 0.000 0.911 133 Q CB -0.060 28.304 28.738 -0.623 0.000 0.969 133 Q HN 0.634 nan 8.270 nan 0.000 0.504 134 F N -1.506 118.389 119.950 -0.091 0.000 2.735 134 F HA 0.319 4.869 4.527 0.039 0.000 0.308 134 F C 1.282 177.052 175.800 -0.050 0.000 1.112 134 F CA 0.086 58.054 58.000 -0.052 0.000 1.235 134 F CB 0.952 39.927 39.000 -0.043 0.000 1.027 134 F HN 0.013 nan 8.300 nan 0.000 0.528 135 G N 0.878 109.698 108.800 0.034 0.000 2.186 135 G HA2 -0.333 3.652 3.960 0.041 0.000 0.266 135 G HA3 -0.333 3.652 3.960 0.041 0.000 0.266 135 G C 0.754 175.687 174.900 0.054 0.000 0.982 135 G CA 0.797 45.911 45.100 0.024 0.000 0.670 135 G HN 0.618 nan 8.290 nan 0.000 0.533 136 V N -2.236 117.718 119.914 0.067 0.000 3.121 136 V HA 0.670 4.815 4.120 0.041 0.000 0.344 136 V C 2.028 178.177 176.094 0.091 0.000 1.390 136 V CA 1.004 63.389 62.300 0.143 0.000 1.177 136 V CB 0.034 31.963 31.823 0.177 0.000 1.163 136 V HN 0.691 nan 8.190 nan 0.000 0.484 137 G N 0.641 109.438 108.800 -0.005 0.000 2.479 137 G HA2 -0.295 3.690 3.960 0.041 0.000 0.220 137 G HA3 -0.295 3.690 3.960 0.041 0.000 0.220 137 G C 1.150 176.035 174.900 -0.025 0.000 1.115 137 G CA 1.150 46.225 45.100 -0.042 0.000 0.757 137 G HN 0.609 nan 8.290 nan 0.000 0.560 138 F N 1.064 120.912 119.950 -0.170 0.000 2.120 138 F HA -0.173 4.378 4.527 0.041 0.000 0.300 138 F C 2.163 177.808 175.800 -0.259 0.000 1.095 138 F CA 1.151 58.975 58.000 -0.294 0.000 1.249 138 F CB -0.296 38.394 39.000 -0.516 0.000 0.995 138 F HN 0.218 nan 8.300 nan 0.000 0.480 139 Y N 0.669 120.891 120.300 -0.130 0.000 2.651 139 Y HA -0.116 4.458 4.550 0.040 0.000 0.296 139 Y C 2.745 178.608 175.900 -0.062 0.000 1.150 139 Y CA 0.931 58.971 58.100 -0.101 0.000 1.348 139 Y CB -1.265 37.210 38.460 0.024 0.000 0.983 139 Y HN 0.245 nan 8.280 nan 0.000 0.555 140 S N -0.847 114.844 115.700 -0.015 0.000 2.507 140 S HA -0.092 4.403 4.470 0.041 0.000 0.235 140 S C 2.218 176.784 174.600 -0.057 0.000 0.988 140 S CA 0.466 58.670 58.200 0.007 0.000 0.944 140 S CB -0.471 62.731 63.200 0.004 0.000 0.762 140 S HN 0.364 nan 8.310 nan 0.000 0.526 141 A N 0.827 123.493 122.820 -0.257 0.000 2.024 141 A HA -0.024 4.321 4.320 0.041 0.000 0.220 141 A C 1.655 178.940 177.584 -0.498 0.000 1.164 141 A CA 1.152 52.921 52.037 -0.447 0.000 0.643 141 A CB -1.010 17.548 19.000 -0.736 0.000 0.806 141 A HN 0.662 nan 8.150 nan 0.000 0.451 142 Y N -0.164 120.045 120.300 -0.151 0.000 2.529 142 Y HA 0.169 4.743 4.550 0.040 0.000 0.290 142 Y C 1.745 177.606 175.900 -0.064 0.000 1.177 142 Y CA 0.117 58.171 58.100 -0.076 0.000 1.305 142 Y CB -0.350 38.105 38.460 -0.008 0.000 1.047 142 Y HN 0.208 nan 8.280 nan 0.000 0.522 143 L N -0.797 120.426 121.223 -0.001 0.000 2.093 143 L HA -0.160 4.205 4.340 0.041 0.000 0.208 143 L C 2.019 178.838 176.870 -0.086 0.000 1.085 143 L CA 1.457 56.295 54.840 -0.003 0.000 0.755 143 L CB -0.413 41.669 42.059 0.038 0.000 0.904 143 L HN 0.290 nan 8.230 nan 0.000 0.435 144 V N -4.972 114.780 119.914 -0.270 0.000 3.612 144 V HA 0.483 4.628 4.120 0.041 0.000 0.268 144 V C 0.728 176.673 176.094 -0.248 0.000 1.365 144 V CA 0.014 62.123 62.300 -0.319 0.000 1.044 144 V CB 0.061 31.443 31.823 -0.736 0.000 0.820 144 V HN 0.102 nan 8.190 nan 0.000 0.444 145 A N 1.526 124.183 122.820 -0.272 0.000 2.317 145 A HA 0.665 5.010 4.320 0.041 0.000 0.327 145 A C 0.928 178.476 177.584 -0.059 0.000 1.178 145 A CA 0.151 52.065 52.037 -0.204 0.000 0.817 145 A CB 1.097 19.890 19.000 -0.345 0.000 1.189 145 A HN 0.558 nan 8.150 nan 0.000 0.489 146 E N 1.690 121.908 120.200 0.030 0.000 2.299 146 E HA 0.054 4.429 4.350 0.041 0.000 0.193 146 E C 0.454 177.149 176.600 0.159 0.000 0.998 146 E CA 0.670 57.133 56.400 0.105 0.000 0.851 146 E CB 0.186 29.933 29.700 0.077 0.000 0.795 146 E HN 0.492 nan 8.360 nan 0.000 0.492 147 K N 0.570 121.048 120.400 0.130 0.000 2.502 147 K HA 0.429 4.774 4.320 0.041 0.000 0.257 147 K C -1.862 174.875 176.600 0.227 0.000 0.938 147 K CA -0.791 55.597 56.287 0.169 0.000 0.819 147 K CB 2.686 35.158 32.500 -0.045 0.000 1.333 147 K HN -0.038 nan 8.250 nan 0.000 0.434 148 V N 2.326 122.412 119.914 0.287 0.000 2.588 148 V HA 0.436 4.580 4.120 0.041 0.000 0.304 148 V C -0.803 175.609 176.094 0.531 0.000 1.042 148 V CA -0.731 61.771 62.300 0.338 0.000 0.877 148 V CB 1.887 33.810 31.823 0.167 0.000 0.996 148 V HN 0.872 nan 8.190 nan 0.000 0.425 149 T N 3.996 118.829 114.554 0.465 0.000 2.779 149 T HA 0.623 4.998 4.350 0.041 0.000 0.280 149 T C -0.481 174.444 174.700 0.375 0.000 0.987 149 T CA -0.448 61.917 62.100 0.442 0.000 0.966 149 T CB 1.685 70.787 68.868 0.391 0.000 0.933 149 T HN 0.353 nan 8.240 nan 0.000 0.442 150 V N 5.198 125.373 119.914 0.435 0.000 2.407 150 V HA 0.455 4.600 4.120 0.041 0.000 0.291 150 V C -0.470 175.741 176.094 0.196 0.000 1.018 150 V CA -0.884 61.556 62.300 0.233 0.000 0.842 150 V CB 1.299 33.144 31.823 0.037 0.000 0.996 150 V HN 0.747 nan 8.190 nan 0.000 0.426 151 I N 3.863 124.504 120.570 0.118 0.000 2.412 151 I HA 0.657 4.851 4.170 0.041 0.000 0.296 151 I C 0.107 176.261 176.117 0.062 0.000 0.987 151 I CA -0.001 61.361 61.300 0.105 0.000 1.180 151 I CB 1.650 39.696 38.000 0.077 0.000 1.340 151 I HN 0.644 nan 8.210 nan 0.000 0.455 152 T N 5.005 119.608 114.554 0.082 0.000 2.942 152 T HA 0.530 4.905 4.350 0.041 0.000 0.327 152 T C -1.405 173.345 174.700 0.083 0.000 1.360 152 T CA -0.621 61.514 62.100 0.058 0.000 1.055 152 T CB 1.828 70.716 68.868 0.033 0.000 1.261 152 T HN 0.606 nan 8.240 nan 0.000 0.485 153 K N 2.598 123.033 120.400 0.058 0.000 2.565 153 K HA 0.459 4.804 4.320 0.041 0.000 0.249 153 K C -1.643 175.009 176.600 0.086 0.000 0.958 153 K CA -0.730 55.593 56.287 0.061 0.000 0.806 153 K CB 0.929 33.432 32.500 0.005 0.000 1.194 153 K HN 0.726 nan 8.250 nan 0.000 0.434 154 H N 3.569 122.653 119.070 0.024 0.000 2.499 154 H HA 0.345 4.926 4.556 0.041 0.000 0.340 154 H C 0.157 175.491 175.328 0.010 0.000 1.148 154 H CA -0.340 55.714 56.048 0.010 0.000 1.215 154 H CB 1.589 31.364 29.762 0.023 0.000 1.529 154 H HN 0.668 nan 8.280 nan 0.000 0.510 155 N N 2.071 120.629 118.700 -0.236 0.000 2.184 155 N HA -0.164 4.601 4.740 0.041 0.000 0.190 155 N C 0.405 175.970 175.510 0.091 0.000 1.011 155 N CA 1.299 54.297 53.050 -0.086 0.000 0.867 155 N CB 0.053 38.444 38.487 -0.160 0.000 0.993 155 N HN 0.600 nan 8.380 nan 0.000 0.433 156 D N -0.302 120.300 120.400 0.336 0.000 2.339 156 D HA 0.076 4.741 4.640 0.041 0.000 0.217 156 D C 0.015 176.413 176.300 0.164 0.000 1.050 156 D CA 0.451 54.596 54.000 0.242 0.000 0.856 156 D CB 0.342 41.300 40.800 0.262 0.000 0.922 156 D HN 0.196 nan 8.370 nan 0.000 0.518 157 D N -0.785 119.719 120.400 0.175 0.000 2.759 157 D HA 0.138 4.803 4.640 0.041 0.000 0.321 157 D C -0.449 175.910 176.300 0.099 0.000 1.267 157 D CA -0.404 53.694 54.000 0.164 0.000 0.933 157 D CB 1.457 42.394 40.800 0.229 0.000 1.431 157 D HN -0.351 nan 8.370 nan 0.000 0.504 158 E N 0.224 120.446 120.200 0.036 0.000 2.385 158 E HA 0.169 4.544 4.350 0.041 0.000 0.254 158 E C -0.370 175.988 176.600 -0.403 0.000 1.228 158 E CA -0.321 55.942 56.400 -0.229 0.000 0.956 158 E CB 0.389 29.852 29.700 -0.395 0.000 1.116 158 E HN 0.322 nan 8.360 nan 0.000 0.507 159 Q N 0.712 120.265 119.800 -0.412 0.000 2.279 159 Q HA 0.228 4.593 4.340 0.041 0.000 0.256 159 Q C -1.427 174.291 176.000 -0.471 0.000 0.937 159 Q CA -0.175 55.458 55.803 -0.283 0.000 0.933 159 Q CB 0.346 29.009 28.738 -0.126 0.000 1.189 159 Q HN 0.316 nan 8.270 nan 0.000 0.417 160 Y N 1.030 121.365 120.300 0.059 0.000 2.468 160 Y HA 0.662 5.236 4.550 0.041 0.000 0.342 160 Y C -0.185 175.779 175.900 0.107 0.000 1.021 160 Y CA -1.024 57.126 58.100 0.085 0.000 1.079 160 Y CB 2.130 40.646 38.460 0.094 0.000 1.226 160 Y HN 0.669 nan 8.280 nan 0.000 0.460 161 A N 2.329 125.333 122.820 0.306 0.000 2.287 161 A HA 0.506 4.851 4.320 0.041 0.000 0.317 161 A C -1.672 176.119 177.584 0.345 0.000 1.220 161 A CA -0.570 51.631 52.037 0.274 0.000 0.835 161 A CB 0.226 19.343 19.000 0.194 0.000 1.180 161 A HN 0.875 nan 8.150 nan 0.000 0.500 162 W N 2.375 123.764 121.300 0.148 0.000 2.496 162 W HA 0.641 5.327 4.660 0.042 0.000 0.327 162 W C -0.206 176.426 176.519 0.188 0.000 1.086 162 W CA -0.212 57.226 57.345 0.156 0.000 1.222 162 W CB 0.867 30.358 29.460 0.052 0.000 1.304 162 W HN 0.764 nan 8.180 nan 0.000 0.547 163 E N 3.797 123.821 120.200 -0.292 0.000 2.366 163 E HA 0.501 4.876 4.350 0.041 0.000 0.278 163 E C -1.834 174.373 176.600 -0.655 0.000 0.923 163 E CA -0.699 55.548 56.400 -0.255 0.000 0.761 163 E CB 2.195 31.891 29.700 -0.006 0.000 1.231 163 E HN 0.297 nan 8.360 nan 0.000 0.443 164 S N 1.228 116.736 115.700 -0.319 0.000 2.535 164 S HA 0.330 4.825 4.470 0.041 0.000 0.272 164 S C -1.014 173.748 174.600 0.269 0.000 1.149 164 S CA -0.514 57.658 58.200 -0.046 0.000 0.888 164 S CB 1.650 64.876 63.200 0.044 0.000 1.110 164 S HN 0.349 nan 8.310 nan 0.000 0.463 165 S N 2.698 118.522 115.700 0.206 0.000 2.561 165 S HA 0.647 5.141 4.470 0.041 0.000 0.245 165 S C 0.785 175.499 174.600 0.191 0.000 1.001 165 S CA 0.210 58.556 58.200 0.243 0.000 1.002 165 S CB -0.232 63.041 63.200 0.122 0.000 0.805 165 S HN 1.621 nan 8.310 nan 0.000 0.458 166 A N 1.211 124.132 122.820 0.167 0.000 5.818 166 A HA 0.157 4.502 4.320 0.041 0.000 0.265 166 A C 1.339 178.996 177.584 0.121 0.000 2.155 166 A CA 0.395 52.452 52.037 0.033 0.000 0.711 166 A CB -1.831 17.058 19.000 -0.184 0.000 1.085 166 A HN 1.809 nan 8.150 nan 0.000 0.357 167 G N -1.978 106.855 108.800 0.055 0.000 2.168 167 G HA2 0.336 4.321 3.960 0.041 0.000 0.257 167 G HA3 0.336 4.321 3.960 0.041 0.000 0.257 167 G C 1.405 176.374 174.900 0.114 0.000 0.997 167 G CA 1.078 46.218 45.100 0.067 0.000 0.708 167 G HN 3.189 nan 8.290 nan 0.000 0.520 168 G N -2.195 106.731 108.800 0.210 0.000 2.213 168 G HA2 0.160 4.144 3.960 0.041 0.000 0.236 168 G HA3 0.160 4.144 3.960 0.041 0.000 0.236 168 G C 0.605 175.727 174.900 0.370 0.000 0.991 168 G CA 1.361 46.635 45.100 0.290 0.000 0.629 168 G HN 2.533 nan 8.290 nan 0.000 0.517 169 S N -0.437 115.427 115.700 0.274 0.000 2.632 169 S HA 0.917 5.411 4.470 0.041 0.000 0.289 169 S C -0.677 173.874 174.600 -0.081 0.000 1.115 169 S CA -0.297 57.894 58.200 -0.014 0.000 0.889 169 S CB 2.624 65.765 63.200 -0.097 0.000 1.116 169 S HN 1.732 nan 8.310 nan 0.000 0.486 170 F N -0.989 118.692 119.950 -0.448 0.000 2.626 170 F HA 0.870 5.422 4.527 0.043 0.000 0.311 170 F C -0.536 175.089 175.800 -0.291 0.000 1.088 170 F CA -0.687 56.989 58.000 -0.540 0.000 0.949 170 F CB 1.406 39.855 39.000 -0.920 0.000 1.322 170 F HN 0.823 nan 8.300 nan 0.000 0.461 171 T N 0.010 114.463 114.554 -0.170 0.000 2.912 171 T HA 0.852 5.227 4.350 0.041 0.000 0.288 171 T C -1.233 173.536 174.700 0.115 0.000 1.030 171 T CA -0.757 61.310 62.100 -0.054 0.000 1.020 171 T CB 1.706 70.531 68.868 -0.071 0.000 1.056 171 T HN 0.759 nan 8.240 nan 0.000 0.480 172 V N 2.050 122.115 119.914 0.253 0.000 2.876 172 V HA 0.869 5.014 4.120 0.041 0.000 0.312 172 V C -0.372 175.864 176.094 0.236 0.000 1.085 172 V CA -1.181 61.292 62.300 0.289 0.000 0.945 172 V CB 1.989 34.012 31.823 0.332 0.000 1.017 172 V HN 1.250 nan 8.190 nan 0.000 0.428 173 R N 0.218 120.873 120.500 0.258 0.000 2.680 173 R HA 0.629 4.993 4.340 0.041 0.000 0.269 173 R C -0.606 175.866 176.300 0.287 0.000 1.026 173 R CA -0.672 55.561 56.100 0.223 0.000 0.889 173 R CB 1.423 31.802 30.300 0.132 0.000 1.241 173 R HN 0.679 nan 8.270 nan 0.000 0.463 174 T N -0.892 113.790 114.554 0.213 0.000 2.902 174 T HA 0.052 4.427 4.350 0.041 0.000 0.301 174 T C -0.100 174.615 174.700 0.025 0.000 1.012 174 T CA -0.294 61.840 62.100 0.058 0.000 1.151 174 T CB 0.705 69.563 68.868 -0.017 0.000 0.946 174 T HN 0.598 nan 8.240 nan 0.000 0.542 175 D N 2.032 122.412 120.400 -0.034 0.000 2.249 175 D HA 0.301 4.966 4.640 0.041 0.000 0.246 175 D C 1.247 177.535 176.300 -0.020 0.000 1.114 175 D CA -0.415 53.587 54.000 0.003 0.000 0.854 175 D CB 1.144 41.958 40.800 0.023 0.000 1.132 175 D HN 0.700 nan 8.370 nan 0.000 0.461 176 T N 0.377 114.932 114.554 0.002 0.000 3.054 176 T HA 0.330 4.705 4.350 0.041 0.000 0.255 176 T C 1.254 175.957 174.700 0.005 0.000 1.035 176 T CA -0.196 61.903 62.100 -0.003 0.000 0.941 176 T CB 0.083 68.953 68.868 0.003 0.000 1.026 176 T HN 0.313 nan 8.240 nan 0.000 0.533 177 G N 1.070 109.878 108.800 0.014 0.000 2.504 177 G HA2 0.131 4.116 3.960 0.041 0.000 0.291 177 G HA3 0.131 4.116 3.960 0.041 0.000 0.291 177 G C -0.295 174.612 174.900 0.012 0.000 1.345 177 G CA -0.674 44.437 45.100 0.019 0.000 1.090 177 G HN 0.537 nan 8.290 nan 0.000 0.591 178 E N 0.868 121.078 120.200 0.016 0.000 2.498 178 E HA 0.066 4.441 4.350 0.041 0.000 0.252 178 E C -1.846 174.758 176.600 0.008 0.000 1.025 178 E CA -0.979 55.429 56.400 0.014 0.000 0.938 178 E CB 0.316 30.028 29.700 0.020 0.000 0.947 178 E HN 0.057 nan 8.360 nan 0.000 0.478 179 P HA -0.097 nan 4.420 nan 0.000 0.266 179 P C 0.302 177.601 177.300 -0.001 0.000 1.195 179 P CA 0.463 63.560 63.100 -0.006 0.000 0.768 179 P CB 0.475 32.169 31.700 -0.008 0.000 0.838 180 M N 0.561 120.157 119.600 -0.007 0.000 2.414 180 M HA 0.295 4.800 4.480 0.041 0.000 0.251 180 M C 1.070 177.361 176.300 -0.014 0.000 1.116 180 M CA 0.889 56.185 55.300 -0.006 0.000 1.056 180 M CB 0.006 32.600 32.600 -0.011 0.000 1.388 180 M HN 0.498 nan 8.290 nan 0.000 0.487 181 G N 2.029 110.818 108.800 -0.017 0.000 4.686 181 G HA2 -0.230 3.755 3.960 0.041 0.000 0.235 181 G HA3 -0.230 3.755 3.960 0.041 0.000 0.235 181 G C 0.078 174.956 174.900 -0.037 0.000 1.589 181 G CA 0.122 45.208 45.100 -0.023 0.000 1.172 181 G HN 0.602 nan 8.290 nan 0.000 0.660 182 R N 0.349 120.819 120.500 -0.050 0.000 2.563 182 R HA 0.552 4.917 4.340 0.041 0.000 0.262 182 R C 0.006 176.259 176.300 -0.079 0.000 1.128 182 R CA 0.747 56.807 56.100 -0.067 0.000 0.969 182 R CB 0.950 31.195 30.300 -0.090 0.000 1.251 182 R HN 2.333 nan 8.270 nan 0.000 0.442 183 G N 0.906 109.665 108.800 -0.068 0.000 2.278 183 G HA2 0.050 4.034 3.960 0.041 0.000 0.265 183 G HA3 0.050 4.034 3.960 0.041 0.000 0.265 183 G C -1.529 173.337 174.900 -0.057 0.000 1.329 183 G CA -0.411 44.639 45.100 -0.084 0.000 1.017 183 G HN 0.547 nan 8.290 nan 0.000 0.472 184 T N 0.933 115.445 114.554 -0.069 0.000 2.993 184 T HA 0.623 4.998 4.350 0.041 0.000 0.312 184 T C -0.952 173.719 174.700 -0.048 0.000 1.115 184 T CA -0.679 61.388 62.100 -0.055 0.000 1.027 184 T CB 1.836 70.656 68.868 -0.081 0.000 1.116 184 T HN 0.613 nan 8.240 nan 0.000 0.464 185 K N 1.969 122.356 120.400 -0.023 0.000 2.323 185 K HA 0.680 5.025 4.320 0.041 0.000 0.259 185 K C -1.127 175.478 176.600 0.008 0.000 0.947 185 K CA -0.860 55.417 56.287 -0.017 0.000 0.819 185 K CB 2.457 34.951 32.500 -0.009 0.000 1.109 185 K HN 0.259 nan 8.250 nan 0.000 0.429 186 V N 5.183 125.102 119.914 0.009 0.000 2.347 186 V HA 0.346 4.491 4.120 0.041 0.000 0.280 186 V C -0.176 175.924 176.094 0.010 0.000 1.021 186 V CA -0.724 61.605 62.300 0.049 0.000 0.847 186 V CB 0.883 32.754 31.823 0.080 0.000 0.990 186 V HN 0.637 nan 8.190 nan 0.000 0.444 187 I N 6.310 126.884 120.570 0.008 0.000 2.307 187 I HA 0.367 4.561 4.170 0.041 0.000 0.289 187 I C -0.320 175.693 176.117 -0.173 0.000 1.021 187 I CA -0.247 60.983 61.300 -0.117 0.000 1.224 187 I CB 0.994 38.903 38.000 -0.153 0.000 1.376 187 I HN 0.332 nan 8.210 nan 0.000 0.470 188 L N 6.384 127.490 121.223 -0.195 0.000 2.257 188 L HA 0.333 4.698 4.340 0.041 0.000 0.290 188 L C 0.057 176.794 176.870 -0.222 0.000 1.044 188 L CA -0.523 54.207 54.840 -0.183 0.000 0.810 188 L CB 0.245 42.184 42.059 -0.201 0.000 1.193 188 L HN 0.534 nan 8.230 nan 0.000 0.425 189 H N 5.633 124.671 119.070 -0.054 0.000 2.820 189 H HA 0.253 4.834 4.556 0.041 0.000 0.278 189 H C -0.083 175.215 175.328 -0.049 0.000 1.142 189 H CA -0.521 55.511 56.048 -0.026 0.000 1.346 189 H CB 0.642 30.408 29.762 0.006 0.000 1.438 189 H HN 0.434 nan 8.280 nan 0.000 0.473 190 L N 3.129 124.368 121.223 0.027 0.000 2.456 190 L HA 0.045 4.409 4.340 0.041 0.000 0.272 190 L C 0.916 177.799 176.870 0.022 0.000 1.189 190 L CA -0.052 54.781 54.840 -0.012 0.000 0.846 190 L CB 0.435 42.491 42.059 -0.005 0.000 1.111 190 L HN 0.383 nan 8.230 nan 0.000 0.475 191 K N 1.891 122.295 120.400 0.007 0.000 2.469 191 K HA -0.099 4.245 4.320 0.041 0.000 0.274 191 K C 1.067 177.687 176.600 0.033 0.000 0.983 191 K CA 0.054 56.358 56.287 0.028 0.000 0.974 191 K CB 0.525 33.042 32.500 0.029 0.000 0.913 191 K HN 0.593 nan 8.250 nan 0.000 0.493 192 E N 2.014 122.235 120.200 0.035 0.000 2.147 192 E HA -0.279 4.096 4.350 0.041 0.000 0.199 192 E C 0.789 177.406 176.600 0.028 0.000 1.005 192 E CA 2.020 58.439 56.400 0.031 0.000 0.810 192 E CB 0.096 29.814 29.700 0.030 0.000 0.736 192 E HN 0.666 nan 8.360 nan 0.000 0.460 193 D N -0.686 119.733 120.400 0.033 0.000 2.325 193 D HA -0.068 4.597 4.640 0.041 0.000 0.225 193 D C 0.507 176.826 176.300 0.033 0.000 1.096 193 D CA 0.141 54.159 54.000 0.030 0.000 0.844 193 D CB 0.293 41.115 40.800 0.037 0.000 0.925 193 D HN 0.155 nan 8.370 nan 0.000 0.513 194 Q N 0.116 119.943 119.800 0.045 0.000 2.135 194 Q HA 0.089 4.453 4.340 0.041 0.000 0.231 194 Q C 0.954 176.995 176.000 0.068 0.000 0.817 194 Q CA 0.170 56.025 55.803 0.087 0.000 1.073 194 Q CB 0.659 29.491 28.738 0.156 0.000 1.176 194 Q HN 0.409 nan 8.270 nan 0.000 0.478 195 T N -2.203 112.359 114.554 0.013 0.000 3.155 195 T HA -0.116 4.259 4.350 0.041 0.000 0.264 195 T C 1.426 176.096 174.700 -0.050 0.000 1.160 195 T CA 0.872 62.977 62.100 0.007 0.000 1.075 195 T CB -0.067 68.804 68.868 0.004 0.000 0.921 195 T HN 0.502 nan 8.240 nan 0.000 0.533 196 E N 0.420 120.517 120.200 -0.172 0.000 2.265 196 E HA -0.205 4.170 4.350 0.041 0.000 0.196 196 E C 0.836 177.250 176.600 -0.310 0.000 0.996 196 E CA 0.881 57.104 56.400 -0.295 0.000 0.832 196 E CB -0.651 28.782 29.700 -0.445 0.000 0.756 196 E HN 0.669 nan 8.360 nan 0.000 0.491 197 Y N 0.722 121.063 120.300 0.068 0.000 2.502 197 Y HA 0.207 4.780 4.550 0.039 0.000 0.295 197 Y C 1.581 177.534 175.900 0.088 0.000 1.193 197 Y CA 0.235 58.407 58.100 0.120 0.000 1.295 197 Y CB 0.185 38.778 38.460 0.222 0.000 1.059 197 Y HN 0.033 nan 8.280 nan 0.000 0.514 198 L N -0.586 120.707 121.223 0.117 0.000 2.585 198 L HA 0.124 4.489 4.340 0.041 0.000 0.226 198 L C 0.238 177.141 176.870 0.055 0.000 1.113 198 L CA 0.287 55.176 54.840 0.081 0.000 0.876 198 L CB 0.097 42.187 42.059 0.052 0.000 1.072 198 L HN 0.061 nan 8.230 nan 0.000 0.468 199 E N 0.791 121.011 120.200 0.033 0.000 2.200 199 E HA -0.004 4.371 4.350 0.041 0.000 0.283 199 E C 0.655 177.273 176.600 0.030 0.000 1.015 199 E CA -0.142 56.268 56.400 0.016 0.000 0.819 199 E CB 1.525 31.214 29.700 -0.019 0.000 1.081 199 E HN 0.102 nan 8.360 nan 0.000 0.397 200 E N 4.809 125.028 120.200 0.032 0.000 2.070 200 E HA -0.302 4.073 4.350 0.041 0.000 0.197 200 E C 1.917 178.533 176.600 0.026 0.000 1.004 200 E CA 1.573 57.995 56.400 0.037 0.000 0.805 200 E CB 0.127 29.847 29.700 0.032 0.000 0.744 200 E HN 0.522 nan 8.360 nan 0.000 0.451 201 R N 0.317 120.824 120.500 0.012 0.000 2.096 201 R HA -0.159 4.206 4.340 0.041 0.000 0.235 201 R C 2.304 178.607 176.300 0.004 0.000 1.127 201 R CA 1.547 57.649 56.100 0.003 0.000 0.968 201 R CB -0.462 29.835 30.300 -0.005 0.000 0.861 201 R HN 0.021 nan 8.270 nan 0.000 0.440 202 R N 1.387 121.890 120.500 0.005 0.000 2.066 202 R HA 0.054 4.419 4.340 0.041 0.000 0.232 202 R C 2.294 178.632 176.300 0.063 0.000 1.131 202 R CA 1.555 57.662 56.100 0.011 0.000 0.955 202 R CB -0.570 29.703 30.300 -0.046 0.000 0.851 202 R HN 0.363 nan 8.270 nan 0.000 0.432 203 I N 0.773 121.393 120.570 0.083 0.000 2.163 203 I HA -0.311 3.884 4.170 0.041 0.000 0.243 203 I C 2.104 178.245 176.117 0.041 0.000 1.085 203 I CA 1.676 63.030 61.300 0.090 0.000 1.347 203 I CB -0.296 37.762 38.000 0.097 0.000 1.044 203 I HN 0.151 nan 8.210 nan 0.000 0.408 204 K N 0.476 120.891 120.400 0.025 0.000 2.057 204 K HA -0.243 4.101 4.320 0.041 0.000 0.207 204 K C 2.071 178.660 176.600 -0.018 0.000 1.049 204 K CA 1.566 57.855 56.287 0.002 0.000 0.931 204 K CB -0.288 32.211 32.500 -0.002 0.000 0.714 204 K HN 0.388 nan 8.250 nan 0.000 0.440 205 E N 1.366 121.558 120.200 -0.013 0.000 2.049 205 E HA -0.233 4.141 4.350 0.041 0.000 0.198 205 E C 1.983 178.550 176.600 -0.054 0.000 1.007 205 E CA 1.401 57.782 56.400 -0.032 0.000 0.809 205 E CB -0.075 29.614 29.700 -0.018 0.000 0.749 205 E HN 0.253 nan 8.360 nan 0.000 0.450 206 I N 0.306 120.868 120.570 -0.013 0.000 2.202 206 I HA -0.244 3.951 4.170 0.041 0.000 0.242 206 I C 2.476 178.567 176.117 -0.043 0.000 1.091 206 I CA 0.627 61.922 61.300 -0.009 0.000 1.368 206 I CB -0.190 37.847 38.000 0.062 0.000 1.058 206 I HN 0.057 nan 8.210 nan 0.000 0.410 207 V N 1.102 120.994 119.914 -0.037 0.000 2.252 207 V HA -0.374 3.771 4.120 0.041 0.000 0.249 207 V C 2.553 178.595 176.094 -0.087 0.000 1.056 207 V CA 2.248 64.519 62.300 -0.047 0.000 1.022 207 V CB -0.734 31.072 31.823 -0.029 0.000 0.641 207 V HN 0.428 nan 8.190 nan 0.000 0.445 208 K N 0.185 120.524 120.400 -0.102 0.000 2.063 208 K HA -0.274 4.071 4.320 0.041 0.000 0.208 208 K C 2.308 178.792 176.600 -0.193 0.000 1.048 208 K CA 2.114 58.315 56.287 -0.144 0.000 0.928 208 K CB -0.199 32.231 32.500 -0.117 0.000 0.713 208 K HN 0.427 nan 8.250 nan 0.000 0.442 209 K N -0.650 119.609 120.400 -0.235 0.000 2.026 209 K HA -0.167 4.178 4.320 0.041 0.000 0.208 209 K C 1.460 177.828 176.600 -0.387 0.000 1.048 209 K CA 1.633 57.696 56.287 -0.373 0.000 0.929 209 K CB 0.036 32.199 32.500 -0.561 0.000 0.713 209 K HN 0.375 nan 8.250 nan 0.000 0.439 210 H N -1.841 117.188 119.070 -0.069 0.000 3.046 210 H HA 0.250 4.823 4.556 0.027 0.000 0.262 210 H C 0.381 175.672 175.328 -0.061 0.000 1.044 210 H CA 0.152 56.165 56.048 -0.058 0.000 1.209 210 H CB 1.304 31.027 29.762 -0.066 0.000 1.507 210 H HN 0.043 nan 8.280 nan 0.000 0.507 211 S N 1.564 117.268 115.700 0.008 0.000 2.952 211 S HA -0.010 4.485 4.470 0.041 0.000 0.251 211 S C 1.819 176.374 174.600 -0.075 0.000 1.021 211 S CA -0.341 57.854 58.200 -0.009 0.000 1.067 211 S CB 0.724 63.921 63.200 -0.005 0.000 1.002 211 S HN 0.412 nan 8.310 nan 0.000 0.574 212 Q N 0.377 120.056 119.800 -0.200 0.000 2.297 212 Q HA 0.025 4.390 4.340 0.041 0.000 0.204 212 Q C 0.185 175.930 176.000 -0.426 0.000 0.962 212 Q CA 1.366 56.942 55.803 -0.378 0.000 0.879 212 Q CB -0.454 27.920 28.738 -0.607 0.000 0.947 212 Q HN 0.541 nan 8.270 nan 0.000 0.462 213 F N 1.196 121.146 119.950 -0.000 0.000 2.639 213 F HA 0.346 4.891 4.527 0.029 0.000 0.300 213 F C 0.605 176.400 175.800 -0.009 0.000 1.109 213 F CA -1.395 56.600 58.000 -0.008 0.000 1.335 213 F CB 0.280 39.274 39.000 -0.011 0.000 1.014 213 F HN -0.099 nan 8.300 nan 0.000 0.537 214 I N 0.678 121.322 120.570 0.124 0.000 2.710 214 I HA -0.004 4.191 4.170 0.041 0.000 0.286 214 I C 1.510 177.658 176.117 0.051 0.000 1.181 214 I CA 0.479 61.843 61.300 0.108 0.000 1.430 214 I CB 0.268 38.337 38.000 0.114 0.000 1.367 214 I HN 0.240 nan 8.210 nan 0.000 0.577 215 G N 6.573 115.336 108.800 -0.062 0.000 3.678 215 G HA2 0.253 4.238 3.960 0.041 0.000 0.287 215 G HA3 0.253 4.238 3.960 0.041 0.000 0.287 215 G C -0.404 174.086 174.900 -0.683 0.000 1.280 215 G CA 0.054 44.973 45.100 -0.301 0.000 1.118 215 G HN 0.488 nan 8.290 nan 0.000 0.563 216 Y N -0.598 119.732 120.300 0.050 0.000 2.534 216 Y HA 0.416 4.990 4.550 0.040 0.000 0.345 216 Y C -2.243 173.694 175.900 0.061 0.000 1.031 216 Y CA -2.618 55.516 58.100 0.057 0.000 1.022 216 Y CB 2.153 40.646 38.460 0.054 0.000 1.292 216 Y HN -0.057 nan 8.280 nan 0.000 0.459 217 P HA 0.274 nan 4.420 nan 0.000 0.271 217 P C -0.682 176.716 177.300 0.164 0.000 1.216 217 P CA 0.300 63.487 63.100 0.145 0.000 0.771 217 P CB 0.828 32.599 31.700 0.118 0.000 0.864 218 I N 2.505 123.144 120.570 0.114 0.000 2.382 218 I HA 0.178 4.372 4.170 0.041 0.000 0.285 218 I C 0.180 176.354 176.117 0.095 0.000 1.007 218 I CA -0.305 61.058 61.300 0.106 0.000 1.142 218 I CB 1.372 39.417 38.000 0.075 0.000 1.289 218 I HN 0.139 nan 8.210 nan 0.000 0.453 219 T N 7.074 121.705 114.554 0.127 0.000 2.744 219 T HA 0.319 4.694 4.350 0.041 0.000 0.291 219 T C -0.287 174.548 174.700 0.225 0.000 0.957 219 T CA -0.335 61.861 62.100 0.159 0.000 1.002 219 T CB 1.122 70.111 68.868 0.201 0.000 0.919 219 T HN 0.209 nan 8.240 nan 0.000 0.468 220 L N 5.505 126.831 121.223 0.172 0.000 2.261 220 L HA 0.485 4.850 4.340 0.041 0.000 0.289 220 L C -0.895 176.142 176.870 0.278 0.000 1.059 220 L CA -0.444 54.511 54.840 0.192 0.000 0.816 220 L CB -0.561 41.561 42.059 0.104 0.000 1.191 220 L HN 0.400 nan 8.230 nan 0.000 0.431 221 F N 4.486 124.443 119.950 0.013 0.000 2.418 221 F HA 0.413 4.964 4.527 0.041 0.000 0.341 221 F C 0.618 176.425 175.800 0.012 0.000 1.120 221 F CA -0.294 57.711 58.000 0.009 0.000 1.232 221 F CB 1.067 40.075 39.000 0.013 0.000 1.175 221 F HN 0.402 nan 8.300 nan 0.000 0.569 222 V N -0.605 119.400 119.914 0.152 0.000 2.975 222 V HA 0.591 4.736 4.120 0.041 0.000 0.318 222 V C -0.382 175.768 176.094 0.094 0.000 1.077 222 V CA -0.988 61.369 62.300 0.095 0.000 1.000 222 V CB 1.703 33.548 31.823 0.037 0.000 1.066 222 V HN 0.705 nan 8.190 nan 0.000 0.452 223 E N 1.439 121.682 120.200 0.071 0.000 2.214 223 E HA 0.547 4.922 4.350 0.041 0.000 0.274 223 E C -0.853 175.769 176.600 0.037 0.000 0.977 223 E CA -0.803 55.634 56.400 0.061 0.000 0.827 223 E CB 1.907 31.640 29.700 0.055 0.000 1.130 223 E HN 0.729 nan 8.360 nan 0.000 0.394 224 K N 0.000 120.418 120.400 0.031 0.000 2.780 224 K HA 0.000 4.345 4.320 0.041 0.000 0.191 224 K CA 0.000 56.309 56.287 0.036 0.000 0.838 224 K CB 0.000 32.517 32.500 0.028 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543