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 3l8j_1_A DATA FIRST_RESID -3 DATA SEQUENCE ???XXXXXXX XXXXXXXTTS MVSMPLYAVM YPVFNELERV NLSAAQTLRA DATA SEQUENCE AFIKAEKENP GLTQDIIMKI LEKKSVEVNF TESLLRMAAD DVEEYMIERP DATA SEQUENCE EPEFQDLNEK ARALKQILSK IPDEINDRVR FLQTIKDIAS AIKELLDTVN DATA SEQUENCE NVFKKYQYQN RRALEHQKKE FVKYSKSFSD TLKTYFKDGK AINVFVSANR DATA SEQUENCE LIHQTNLILQ TFKT 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 -3 ? HA 0.000 nan 9999.000 nan 0.000 0.000 -3 ? C 0.000 9998.990 9999.000 -0.014 0.000 0.000 -3 ? CA 0.000 9998.990 9999.000 -0.012 0.000 0.000 -3 ? CB 0.000 9998.990 9999.000 -0.010 0.000 0.000 15 T N 1.897 116.454 114.554 0.005 0.000 2.893 15 T HA 0.734 5.085 4.350 0.002 0.000 0.291 15 T C 0.195 174.917 174.700 0.036 0.000 1.028 15 T CA 0.162 62.282 62.100 0.033 0.000 0.995 15 T CB 1.623 70.527 68.868 0.062 0.000 1.051 15 T HN 1.020 nan 8.240 nan 0.000 0.470 16 S N 2.632 118.359 115.700 0.045 0.000 2.584 16 S HA 0.144 4.615 4.470 0.002 0.000 0.270 16 S C 1.382 176.009 174.600 0.045 0.000 1.346 16 S CA -0.684 57.539 58.200 0.037 0.000 1.018 16 S CB 0.342 63.562 63.200 0.033 0.000 0.899 16 S HN 0.903 nan 8.310 nan 0.000 0.542 17 M N 1.747 121.365 119.600 0.031 0.000 2.319 17 M HA -0.063 4.418 4.480 0.002 0.000 0.265 17 M C 1.577 177.896 176.300 0.031 0.000 1.068 17 M CA 1.500 56.817 55.300 0.029 0.000 1.118 17 M CB -0.459 32.150 32.600 0.016 0.000 1.395 17 M HN 0.775 nan 8.290 nan 0.000 0.435 18 V N -2.964 116.967 119.914 0.028 0.000 2.913 18 V HA -0.073 4.048 4.120 0.002 0.000 0.260 18 V C 1.655 177.761 176.094 0.020 0.000 1.098 18 V CA 1.807 64.120 62.300 0.021 0.000 1.121 18 V CB -1.054 30.781 31.823 0.019 0.000 0.714 18 V HN 0.427 nan 8.190 nan 0.000 0.487 19 S N 0.291 116.014 115.700 0.038 0.000 2.528 19 S HA 0.078 4.549 4.470 0.002 0.000 0.219 19 S C 1.595 176.195 174.600 0.001 0.000 0.985 19 S CA 1.151 59.362 58.200 0.019 0.000 0.914 19 S CB -0.009 63.244 63.200 0.088 0.000 0.776 19 S HN 0.676 nan 8.310 nan 0.000 0.526 20 M N 3.756 123.394 119.600 0.064 0.000 2.147 20 M HA -0.122 4.359 4.480 0.002 0.000 0.253 20 M C -1.328 174.975 176.300 0.005 0.000 1.075 20 M CA 2.089 57.439 55.300 0.084 0.000 1.085 20 M CB -1.535 31.091 32.600 0.044 0.000 1.305 20 M HN 0.069 nan 8.290 nan 0.000 0.409 21 P HA -0.127 nan 4.420 nan 0.000 0.225 21 P C 1.782 178.981 177.300 -0.169 0.000 1.148 21 P CA 1.015 64.064 63.100 -0.085 0.000 0.779 21 P CB -0.477 31.183 31.700 -0.066 0.000 0.780 22 L N -0.661 120.395 121.223 -0.278 0.000 2.046 22 L HA -0.134 4.207 4.340 0.002 0.000 0.208 22 L C 2.202 178.798 176.870 -0.456 0.000 1.077 22 L CA 1.976 56.565 54.840 -0.418 0.000 0.747 22 L CB -1.373 40.320 42.059 -0.609 0.000 0.896 22 L HN -0.129 nan 8.230 nan 0.000 0.432 23 Y N -1.307 118.846 120.300 -0.245 0.000 2.476 23 Y HA 0.331 4.883 4.550 0.002 0.000 0.283 23 Y C 2.366 178.170 175.900 -0.161 0.000 1.109 23 Y CA 0.501 58.360 58.100 -0.402 0.000 1.246 23 Y CB -0.904 37.265 38.460 -0.486 0.000 1.068 23 Y HN 0.192 nan 8.280 nan 0.000 0.552 24 A N -0.734 122.085 122.820 -0.001 0.000 1.975 24 A HA 0.097 4.418 4.320 0.002 0.000 0.215 24 A C 1.964 179.516 177.584 -0.054 0.000 1.170 24 A CA 1.548 53.576 52.037 -0.014 0.000 0.656 24 A CB -0.508 18.484 19.000 -0.014 0.000 0.821 24 A HN 0.221 nan 8.150 nan 0.000 0.449 25 V N -1.312 118.539 119.914 -0.105 0.000 2.996 25 V HA 0.015 4.136 4.120 0.002 0.000 0.235 25 V C 2.295 178.231 176.094 -0.263 0.000 1.205 25 V CA 0.954 63.163 62.300 -0.152 0.000 1.225 25 V CB -0.151 31.585 31.823 -0.144 0.000 0.995 25 V HN 0.347 nan 8.190 nan 0.000 0.484 26 M N -0.911 118.479 119.600 -0.351 0.000 2.193 26 M HA 0.010 4.491 4.480 0.002 0.000 0.265 26 M C 2.275 178.055 176.300 -0.867 0.000 1.071 26 M CA 1.658 56.525 55.300 -0.722 0.000 1.140 26 M CB -1.145 30.993 32.600 -0.771 0.000 1.369 26 M HN 0.331 nan 8.290 nan 0.000 0.423 27 Y N 1.177 121.190 120.300 -0.479 0.000 2.165 27 Y HA -0.137 4.415 4.550 0.002 0.000 0.286 27 Y C -0.264 175.539 175.900 -0.162 0.000 1.155 27 Y CA 1.555 59.549 58.100 -0.177 0.000 1.164 27 Y CB -2.406 36.087 38.460 0.056 0.000 0.978 27 Y HN 0.252 nan 8.280 nan 0.000 0.513 28 P HA -0.079 nan 4.420 nan 0.000 0.225 28 P C 1.791 179.024 177.300 -0.112 0.000 1.156 28 P CA 1.167 64.242 63.100 -0.041 0.000 0.787 28 P CB 0.090 31.768 31.700 -0.036 0.000 0.802 29 V N -0.560 119.191 119.914 -0.271 0.000 2.307 29 V HA -0.205 3.916 4.120 0.002 0.000 0.245 29 V C 2.378 178.390 176.094 -0.136 0.000 1.045 29 V CA 1.784 63.921 62.300 -0.270 0.000 1.024 29 V CB -1.405 30.158 31.823 -0.434 0.000 0.651 29 V HN -0.081 nan 8.190 nan 0.000 0.449 30 F N 0.777 120.682 119.950 -0.075 0.000 2.186 30 F HA -0.061 4.468 4.527 0.002 0.000 0.299 30 F C 2.309 178.071 175.800 -0.062 0.000 1.090 30 F CA 0.757 58.704 58.000 -0.088 0.000 1.307 30 F CB -1.221 37.681 39.000 -0.163 0.000 1.019 30 F HN 0.226 nan 8.300 nan 0.000 0.489 31 N N 0.454 119.220 118.700 0.108 0.000 2.244 31 N HA -0.131 4.610 4.740 0.002 0.000 0.183 31 N C 1.509 177.048 175.510 0.049 0.000 1.016 31 N CA 1.042 54.132 53.050 0.067 0.000 0.866 31 N CB -0.401 38.121 38.487 0.058 0.000 0.980 31 N HN 0.440 nan 8.380 nan 0.000 0.430 32 E N -0.119 120.103 120.200 0.036 0.000 2.481 32 E HA -0.008 4.343 4.350 0.002 0.000 0.195 32 E C 1.243 177.868 176.600 0.041 0.000 1.047 32 E CA 0.047 56.464 56.400 0.029 0.000 0.867 32 E CB 0.215 29.922 29.700 0.012 0.000 0.858 32 E HN 0.114 nan 8.360 nan 0.000 0.513 33 L N 0.561 121.822 121.223 0.063 0.000 2.408 33 L HA 0.040 4.381 4.340 0.002 0.000 0.215 33 L C 1.663 178.568 176.870 0.059 0.000 1.081 33 L CA 1.154 56.038 54.840 0.073 0.000 0.840 33 L CB 0.311 42.446 42.059 0.126 0.000 1.002 33 L HN -0.080 nan 8.230 nan 0.000 0.468 34 E N -0.696 119.537 120.200 0.056 0.000 2.338 34 E HA -0.191 4.160 4.350 0.002 0.000 0.197 34 E C 2.042 178.659 176.600 0.029 0.000 1.007 34 E CA 0.566 56.986 56.400 0.034 0.000 0.849 34 E CB 0.074 29.791 29.700 0.028 0.000 0.774 34 E HN 0.410 nan 8.360 nan 0.000 0.506 35 R N -0.178 120.342 120.500 0.033 0.000 2.090 35 R HA -0.055 4.286 4.340 0.002 0.000 0.228 35 R C 2.342 178.660 176.300 0.030 0.000 1.110 35 R CA 0.871 56.989 56.100 0.030 0.000 0.973 35 R CB -0.051 30.268 30.300 0.032 0.000 0.869 35 R HN 0.063 nan 8.270 nan 0.000 0.440 36 V N -0.067 119.867 119.914 0.032 0.000 2.672 36 V HA 0.113 4.234 4.120 0.002 0.000 0.242 36 V C -0.038 176.073 176.094 0.027 0.000 1.059 36 V CA 0.822 63.141 62.300 0.031 0.000 1.081 36 V CB 0.252 32.095 31.823 0.034 0.000 0.752 36 V HN 0.271 nan 8.190 nan 0.000 0.472 37 N N 0.488 119.204 118.700 0.027 0.000 2.653 37 N HA 0.104 4.845 4.740 0.002 0.000 0.261 37 N C 0.244 175.763 175.510 0.014 0.000 1.216 37 N CA -0.182 52.880 53.050 0.020 0.000 0.784 37 N CB 1.601 40.101 38.487 0.021 0.000 1.327 37 N HN 0.233 nan 8.380 nan 0.000 0.539 38 L N 3.225 124.453 121.223 0.008 0.000 2.079 38 L HA -0.067 4.274 4.340 0.002 0.000 0.210 38 L C 1.814 178.675 176.870 -0.015 0.000 1.081 38 L CA 1.977 56.816 54.840 -0.002 0.000 0.752 38 L CB -0.524 41.533 42.059 -0.002 0.000 0.896 38 L HN 0.449 nan 8.230 nan 0.000 0.433 39 S N 0.283 115.976 115.700 -0.011 0.000 2.377 39 S HA -0.301 4.170 4.470 0.002 0.000 0.224 39 S C 2.088 176.671 174.600 -0.028 0.000 1.042 39 S CA 1.659 59.849 58.200 -0.017 0.000 1.086 39 S CB -1.050 62.145 63.200 -0.009 0.000 0.995 39 S HN 0.710 nan 8.310 nan 0.000 0.428 40 A N 1.563 124.373 122.820 -0.017 0.000 1.873 40 A HA 0.183 4.504 4.320 0.002 0.000 0.215 40 A C 2.412 179.968 177.584 -0.047 0.000 1.186 40 A CA 1.745 53.771 52.037 -0.019 0.000 0.616 40 A CB -1.241 17.763 19.000 0.007 0.000 0.823 40 A HN 0.549 nan 8.150 nan 0.000 0.442 41 A N -0.850 121.950 122.820 -0.034 0.000 1.908 41 A HA -0.260 4.061 4.320 0.002 0.000 0.218 41 A C 2.195 179.658 177.584 -0.201 0.000 1.181 41 A CA 1.968 53.967 52.037 -0.063 0.000 0.627 41 A CB -0.591 18.416 19.000 0.011 0.000 0.818 41 A HN 0.662 nan 8.150 nan 0.000 0.445 42 Q N -1.009 118.708 119.800 -0.137 0.000 2.046 42 Q HA -0.132 4.209 4.340 0.002 0.000 0.200 42 Q C 2.093 177.986 176.000 -0.177 0.000 0.975 42 Q CA 2.019 57.731 55.803 -0.151 0.000 0.836 42 Q CB -0.198 28.489 28.738 -0.085 0.000 0.896 42 Q HN 0.665 nan 8.270 nan 0.000 0.428 43 T N 1.084 115.557 114.554 -0.135 0.000 2.788 43 T HA -0.123 4.228 4.350 0.002 0.000 0.268 43 T C 1.755 176.364 174.700 -0.152 0.000 1.044 43 T CA 1.065 63.096 62.100 -0.115 0.000 1.139 43 T CB -0.138 68.686 68.868 -0.073 0.000 0.867 43 T HN 0.214 nan 8.240 nan 0.000 0.454 44 L N 0.258 121.354 121.223 -0.211 0.000 2.109 44 L HA 0.051 4.392 4.340 0.002 0.000 0.207 44 L C 2.839 179.428 176.870 -0.468 0.000 1.086 44 L CA 0.935 55.641 54.840 -0.224 0.000 0.760 44 L CB -0.438 41.537 42.059 -0.140 0.000 0.910 44 L HN 0.146 nan 8.230 nan 0.000 0.437 45 R N 0.681 120.657 120.500 -0.874 0.000 2.103 45 R HA -0.242 4.099 4.340 0.002 0.000 0.234 45 R C 2.246 178.371 176.300 -0.291 0.000 1.132 45 R CA 2.058 57.611 56.100 -0.911 0.000 0.925 45 R CB -0.398 29.515 30.300 -0.645 0.000 0.842 45 R HN 0.316 nan 8.270 nan 0.000 0.430 46 A N 0.184 122.891 122.820 -0.188 0.000 2.015 46 A HA 0.014 4.335 4.320 0.002 0.000 0.219 46 A C 2.288 179.851 177.584 -0.034 0.000 1.163 46 A CA 1.409 53.406 52.037 -0.067 0.000 0.646 46 A CB -0.595 18.368 19.000 -0.062 0.000 0.806 46 A HN 0.611 nan 8.150 nan 0.000 0.448 47 A N -0.923 121.858 122.820 -0.067 0.000 1.877 47 A HA -0.003 4.318 4.320 0.002 0.000 0.216 47 A C 1.932 179.470 177.584 -0.077 0.000 1.186 47 A CA 1.465 53.450 52.037 -0.086 0.000 0.620 47 A CB -0.706 18.215 19.000 -0.132 0.000 0.822 47 A HN 0.452 nan 8.150 nan 0.000 0.443 48 F N -0.075 119.857 119.950 -0.030 0.000 2.146 48 F HA -0.074 4.454 4.527 0.002 0.000 0.298 48 F C 2.144 177.978 175.800 0.057 0.000 1.096 48 F CA 1.373 59.404 58.000 0.051 0.000 1.275 48 F CB -0.290 38.815 39.000 0.175 0.000 1.008 48 F HN 0.114 nan 8.300 nan 0.000 0.480 49 I N 0.003 120.719 120.570 0.242 0.000 2.127 49 I HA -0.360 3.812 4.170 0.002 0.000 0.241 49 I C 2.509 178.696 176.117 0.117 0.000 1.075 49 I CA 1.592 63.007 61.300 0.192 0.000 1.334 49 I CB -0.489 37.620 38.000 0.181 0.000 1.040 49 I HN 0.044 nan 8.210 nan 0.000 0.405 50 K N 1.245 121.685 120.400 0.067 0.000 2.063 50 K HA -0.214 4.108 4.320 0.002 0.000 0.208 50 K C 2.167 178.780 176.600 0.022 0.000 1.048 50 K CA 1.606 57.913 56.287 0.033 0.000 0.928 50 K CB -0.151 32.350 32.500 0.002 0.000 0.713 50 K HN 0.317 nan 8.250 nan 0.000 0.442 51 A N 0.722 123.546 122.820 0.006 0.000 1.972 51 A HA -0.178 4.143 4.320 0.002 0.000 0.219 51 A C 1.938 179.538 177.584 0.026 0.000 1.169 51 A CA 1.863 53.890 52.037 -0.017 0.000 0.635 51 A CB -0.426 18.516 19.000 -0.097 0.000 0.810 51 A HN 0.462 nan 8.150 nan 0.000 0.446 52 E N -0.085 120.157 120.200 0.069 0.000 2.170 52 E HA -0.056 4.296 4.350 0.002 0.000 0.191 52 E C 1.940 178.575 176.600 0.059 0.000 0.981 52 E CA 1.195 57.638 56.400 0.070 0.000 0.830 52 E CB -0.174 29.575 29.700 0.081 0.000 0.775 52 E HN 0.576 nan 8.360 nan 0.000 0.470 53 K N 0.215 120.652 120.400 0.062 0.000 2.097 53 K HA -0.161 4.160 4.320 0.002 0.000 0.206 53 K C 1.605 178.226 176.600 0.035 0.000 1.049 53 K CA 1.278 57.597 56.287 0.053 0.000 0.933 53 K CB 0.097 32.630 32.500 0.054 0.000 0.717 53 K HN 0.047 nan 8.250 nan 0.000 0.442 54 E N 0.896 121.112 120.200 0.025 0.000 2.001 54 E HA -0.120 4.231 4.350 0.002 0.000 0.195 54 E C 0.128 176.737 176.600 0.015 0.000 1.002 54 E CA 1.256 57.664 56.400 0.014 0.000 0.819 54 E CB -0.375 29.326 29.700 0.002 0.000 0.769 54 E HN 0.339 nan 8.360 nan 0.000 0.454 55 N N 1.801 120.511 118.700 0.016 0.000 2.479 55 N HA 0.254 4.995 4.740 0.002 0.000 0.261 55 N C -2.791 172.734 175.510 0.026 0.000 0.979 55 N CA -1.369 51.691 53.050 0.017 0.000 0.930 55 N CB 1.867 40.360 38.487 0.010 0.000 1.172 55 N HN -0.133 nan 8.380 nan 0.000 0.499 56 P HA 0.172 nan 4.420 nan 0.000 0.271 56 P C 0.861 178.178 177.300 0.027 0.000 1.226 56 P CA 0.370 63.489 63.100 0.031 0.000 0.765 56 P CB 0.893 32.611 31.700 0.030 0.000 0.835 57 G N 2.397 111.214 108.800 0.029 0.000 2.195 57 G HA2 -0.280 3.681 3.960 0.002 0.000 0.224 57 G HA3 -0.280 3.681 3.960 0.002 0.000 0.224 57 G C 0.669 175.588 174.900 0.032 0.000 0.990 57 G CA 0.093 45.208 45.100 0.025 0.000 0.639 57 G HN 0.510 nan 8.290 nan 0.000 0.514 58 L N 1.535 122.782 121.223 0.041 0.000 2.083 58 L HA 0.115 4.456 4.340 0.002 0.000 0.209 58 L C 2.870 179.792 176.870 0.087 0.000 1.083 58 L CA 3.198 58.067 54.840 0.048 0.000 0.752 58 L CB -0.834 41.247 42.059 0.036 0.000 0.899 58 L HN 0.325 nan 8.230 nan 0.000 0.433 59 T N -1.374 113.251 114.554 0.118 0.000 2.720 59 T HA -0.265 4.086 4.350 0.002 0.000 0.268 59 T C 1.726 176.478 174.700 0.087 0.000 1.037 59 T CA 1.556 63.759 62.100 0.173 0.000 1.144 59 T CB -0.191 68.747 68.868 0.116 0.000 0.864 59 T HN 0.333 nan 8.240 nan 0.000 0.444 60 Q N 1.531 121.355 119.800 0.041 0.000 2.050 60 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 60 Q C 1.961 177.978 176.000 0.029 0.000 0.980 60 Q CA 1.737 57.552 55.803 0.020 0.000 0.840 60 Q CB -0.520 28.224 28.738 0.010 0.000 0.898 60 Q HN 0.470 nan 8.270 nan 0.000 0.424 61 D N -0.237 120.184 120.400 0.036 0.000 2.123 61 D HA -0.175 4.466 4.640 0.002 0.000 0.196 61 D C 1.956 178.281 176.300 0.042 0.000 0.992 61 D CA 1.633 55.652 54.000 0.032 0.000 0.833 61 D CB -0.085 40.732 40.800 0.028 0.000 0.954 61 D HN 0.370 nan 8.370 nan 0.000 0.455 62 I N 1.016 121.629 120.570 0.071 0.000 2.142 62 I HA -0.257 3.914 4.170 0.002 0.000 0.240 62 I C 2.521 178.683 176.117 0.075 0.000 1.078 62 I CA 0.896 62.254 61.300 0.097 0.000 1.343 62 I CB -0.166 37.954 38.000 0.200 0.000 1.046 62 I HN -0.055 nan 8.210 nan 0.000 0.405 63 I N -0.283 120.322 120.570 0.058 0.000 2.286 63 I HA -0.299 3.872 4.170 0.002 0.000 0.248 63 I C 2.485 178.608 176.117 0.011 0.000 1.115 63 I CA 1.053 62.363 61.300 0.018 0.000 1.392 63 I CB -0.277 37.713 38.000 -0.016 0.000 1.065 63 I HN 0.251 nan 8.210 nan 0.000 0.418 64 M N 0.410 120.018 119.600 0.014 0.000 2.117 64 M HA -0.180 4.301 4.480 0.002 0.000 0.262 64 M C 2.220 178.526 176.300 0.011 0.000 1.065 64 M CA 1.767 57.072 55.300 0.009 0.000 1.114 64 M CB -1.012 31.593 32.600 0.009 0.000 1.361 64 M HN 0.150 nan 8.290 nan 0.000 0.408 65 K N -0.009 120.402 120.400 0.017 0.000 2.147 65 K HA -0.053 4.268 4.320 0.002 0.000 0.205 65 K C 1.944 178.552 176.600 0.013 0.000 1.049 65 K CA 1.011 57.307 56.287 0.015 0.000 0.936 65 K CB -0.159 32.352 32.500 0.019 0.000 0.722 65 K HN 0.287 nan 8.250 nan 0.000 0.446 66 I N 0.898 121.478 120.570 0.016 0.000 2.252 66 I HA -0.257 3.915 4.170 0.002 0.000 0.245 66 I C 2.046 178.166 176.117 0.005 0.000 1.102 66 I CA 1.065 62.371 61.300 0.010 0.000 1.385 66 I CB -0.172 37.836 38.000 0.013 0.000 1.064 66 I HN 0.091 nan 8.210 nan 0.000 0.414 67 L N 0.338 121.564 121.223 0.004 0.000 2.131 67 L HA -0.198 4.143 4.340 0.002 0.000 0.210 67 L C 2.385 179.259 176.870 0.007 0.000 1.092 67 L CA 1.336 56.178 54.840 0.003 0.000 0.759 67 L CB -0.514 41.544 42.059 -0.001 0.000 0.903 67 L HN 0.262 nan 8.230 nan 0.000 0.435 68 E N 0.057 120.261 120.200 0.007 0.000 2.204 68 E HA -0.141 4.210 4.350 0.002 0.000 0.194 68 E C 0.875 177.481 176.600 0.010 0.000 0.989 68 E CA 0.592 56.997 56.400 0.008 0.000 0.824 68 E CB 0.162 29.866 29.700 0.007 0.000 0.756 68 E HN 0.294 nan 8.360 nan 0.000 0.477 69 K N 1.235 121.641 120.400 0.009 0.000 2.745 69 K HA 0.040 4.361 4.320 0.002 0.000 0.223 69 K C 1.057 177.668 176.600 0.019 0.000 1.057 69 K CA 0.102 56.396 56.287 0.010 0.000 1.217 69 K CB 0.404 32.905 32.500 0.001 0.000 0.993 69 K HN -0.040 nan 8.250 nan 0.000 0.478 70 K N 1.802 122.216 120.400 0.023 0.000 2.009 70 K HA -0.170 4.151 4.320 0.002 0.000 0.210 70 K C 2.009 178.639 176.600 0.049 0.000 1.049 70 K CA 2.127 58.435 56.287 0.034 0.000 0.929 70 K CB -0.149 32.368 32.500 0.028 0.000 0.714 70 K HN 0.180 nan 8.250 nan 0.000 0.440 71 S N -0.322 115.404 115.700 0.043 0.000 2.383 71 S HA -0.142 4.329 4.470 0.002 0.000 0.229 71 S C 2.049 176.684 174.600 0.059 0.000 1.030 71 S CA 1.446 59.676 58.200 0.050 0.000 1.002 71 S CB -0.855 62.368 63.200 0.038 0.000 0.829 71 S HN 0.099 nan 8.310 nan 0.000 0.467 72 V N 2.253 122.198 119.914 0.050 0.000 2.295 72 V HA -0.127 3.995 4.120 0.002 0.000 0.246 72 V C 3.019 179.172 176.094 0.098 0.000 1.049 72 V CA 2.040 64.375 62.300 0.058 0.000 1.024 72 V CB -0.738 31.101 31.823 0.027 0.000 0.648 72 V HN 0.449 nan 8.190 nan 0.000 0.447 73 E N -0.124 120.127 120.200 0.084 0.000 2.152 73 E HA -0.111 4.240 4.350 0.002 0.000 0.192 73 E C 2.280 178.991 176.600 0.185 0.000 0.983 73 E CA 0.920 57.396 56.400 0.127 0.000 0.818 73 E CB -0.219 29.526 29.700 0.075 0.000 0.758 73 E HN 0.475 nan 8.360 nan 0.000 0.467 74 V N 1.876 121.875 119.914 0.142 0.000 2.270 74 V HA -0.262 3.859 4.120 0.002 0.000 0.245 74 V C 1.805 177.959 176.094 0.100 0.000 1.043 74 V CA 1.909 64.303 62.300 0.157 0.000 1.014 74 V CB -0.613 31.301 31.823 0.151 0.000 0.645 74 V HN 0.294 nan 8.190 nan 0.000 0.447 75 N N -0.719 118.028 118.700 0.077 0.000 2.289 75 N HA -0.188 4.553 4.740 0.002 0.000 0.184 75 N C 1.738 177.275 175.510 0.044 0.000 1.016 75 N CA 1.244 54.310 53.050 0.027 0.000 0.872 75 N CB -0.185 38.324 38.487 0.037 0.000 0.973 75 N HN 0.530 nan 8.380 nan 0.000 0.433 76 F N 1.853 121.792 119.950 -0.019 0.000 2.128 76 F HA -0.116 4.413 4.527 0.003 0.000 0.295 76 F C 2.678 178.466 175.800 -0.022 0.000 1.100 76 F CA 1.362 59.353 58.000 -0.015 0.000 1.260 76 F CB -0.650 38.351 39.000 0.002 0.000 1.009 76 F HN -0.021 nan 8.300 nan 0.000 0.476 77 T N -2.251 112.320 114.554 0.029 0.000 2.821 77 T HA -0.142 4.210 4.350 0.002 0.000 0.267 77 T C 1.725 176.311 174.700 -0.190 0.000 1.046 77 T CA 1.402 63.470 62.100 -0.053 0.000 1.139 77 T CB -0.660 68.299 68.868 0.152 0.000 0.871 77 T HN 0.430 nan 8.240 nan 0.000 0.454 78 E N 1.430 121.466 120.200 -0.273 0.000 2.033 78 E HA -0.133 4.218 4.350 0.002 0.000 0.199 78 E C 2.665 179.071 176.600 -0.323 0.000 1.011 78 E CA 1.674 57.792 56.400 -0.470 0.000 0.815 78 E CB -0.302 29.126 29.700 -0.453 0.000 0.755 78 E HN 0.539 nan 8.360 nan 0.000 0.451 79 S N 0.971 116.506 115.700 -0.275 0.000 2.370 79 S HA -0.180 4.291 4.470 0.002 0.000 0.226 79 S C 1.933 176.366 174.600 -0.277 0.000 1.033 79 S CA 0.840 58.891 58.200 -0.249 0.000 1.011 79 S CB -0.241 62.815 63.200 -0.240 0.000 0.852 79 S HN 0.100 nan 8.310 nan 0.000 0.457 80 L N 0.916 121.906 121.223 -0.388 0.000 2.141 80 L HA 0.035 4.376 4.340 0.002 0.000 0.209 80 L C 2.035 178.801 176.870 -0.174 0.000 1.094 80 L CA 1.136 55.776 54.840 -0.333 0.000 0.763 80 L CB -0.563 41.238 42.059 -0.430 0.000 0.908 80 L HN 0.284 nan 8.230 nan 0.000 0.437 81 L N -0.979 120.151 121.223 -0.154 0.000 2.095 81 L HA -0.095 4.246 4.340 0.002 0.000 0.204 81 L C 2.586 179.409 176.870 -0.078 0.000 1.080 81 L CA 1.467 56.257 54.840 -0.084 0.000 0.759 81 L CB -0.545 41.478 42.059 -0.061 0.000 0.914 81 L HN 0.151 nan 8.230 nan 0.000 0.439 82 R N -0.912 119.522 120.500 -0.111 0.000 2.081 82 R HA -0.163 4.178 4.340 0.002 0.000 0.235 82 R C 2.300 178.564 176.300 -0.061 0.000 1.131 82 R CA 1.855 57.906 56.100 -0.082 0.000 0.960 82 R CB -0.576 29.666 30.300 -0.097 0.000 0.856 82 R HN 0.425 nan 8.270 nan 0.000 0.436 83 M N 0.785 120.339 119.600 -0.076 0.000 2.149 83 M HA -0.079 4.403 4.480 0.002 0.000 0.261 83 M C 1.137 177.421 176.300 -0.026 0.000 1.064 83 M CA 1.582 56.850 55.300 -0.054 0.000 1.102 83 M CB -0.057 32.497 32.600 -0.076 0.000 1.369 83 M HN 0.133 nan 8.290 nan 0.000 0.408 84 A N -0.058 122.745 122.820 -0.028 0.000 2.478 84 A HA 0.407 4.728 4.320 0.002 0.000 0.239 84 A C 1.049 178.636 177.584 0.005 0.000 1.480 84 A CA 0.720 52.755 52.037 -0.002 0.000 1.308 84 A CB -0.979 18.018 19.000 -0.004 0.000 0.899 84 A HN 0.631 nan 8.150 nan 0.000 0.600 85 A N -0.862 121.963 122.820 0.009 0.000 2.530 85 A HA 0.334 4.655 4.320 0.002 0.000 0.214 85 A C 0.076 177.679 177.584 0.030 0.000 1.352 85 A CA -0.152 51.894 52.037 0.016 0.000 1.035 85 A CB 0.192 19.194 19.000 0.003 0.000 1.296 85 A HN 0.415 nan 8.150 nan 0.000 0.563 86 D N 1.921 122.338 120.400 0.027 0.000 2.382 86 D HA 0.338 4.979 4.640 0.002 0.000 0.240 86 D C -0.427 175.906 176.300 0.054 0.000 1.146 86 D CA 0.852 54.870 54.000 0.030 0.000 0.897 86 D CB 0.214 41.024 40.800 0.016 0.000 1.197 86 D HN 0.179 nan 8.370 nan 0.000 0.432 87 D N 0.426 120.850 120.400 0.041 0.000 3.278 87 D HA -0.151 4.490 4.640 0.002 0.000 0.233 87 D C 0.378 176.732 176.300 0.090 0.000 1.149 87 D CA 0.162 54.186 54.000 0.039 0.000 0.957 87 D CB -0.455 40.355 40.800 0.017 0.000 0.913 87 D HN 0.187 nan 8.370 nan 0.000 0.409 88 V N 1.106 121.069 119.914 0.082 0.000 3.354 88 V HA -0.061 4.060 4.120 0.002 0.000 0.258 88 V C 1.971 178.116 176.094 0.084 0.000 1.159 88 V CA 1.189 63.565 62.300 0.127 0.000 1.125 88 V CB 0.150 32.021 31.823 0.080 0.000 0.774 88 V HN 0.312 nan 8.190 nan 0.000 0.464 89 E N -0.109 120.105 120.200 0.024 0.000 2.409 89 E HA -0.231 4.121 4.350 0.002 0.000 0.198 89 E C 1.851 178.414 176.600 -0.062 0.000 1.024 89 E CA 0.955 57.349 56.400 -0.010 0.000 0.861 89 E CB 0.130 29.820 29.700 -0.018 0.000 0.788 89 E HN 0.700 nan 8.360 nan 0.000 0.521 90 E N -0.127 119.996 120.200 -0.129 0.000 2.208 90 E HA -0.127 4.224 4.350 0.002 0.000 0.193 90 E C 0.075 176.394 176.600 -0.468 0.000 0.988 90 E CA 0.627 56.823 56.400 -0.340 0.000 0.828 90 E CB 0.276 29.672 29.700 -0.508 0.000 0.763 90 E HN 0.267 nan 8.360 nan 0.000 0.478 91 Y N -0.010 120.290 120.300 0.001 0.000 2.722 91 Y HA 0.289 4.840 4.550 0.001 0.000 0.314 91 Y C -0.207 175.693 175.900 -0.000 0.000 1.008 91 Y CA -0.471 57.632 58.100 0.005 0.000 1.294 91 Y CB 0.400 38.864 38.460 0.007 0.000 1.231 91 Y HN -0.085 nan 8.280 nan 0.000 0.558 92 M N 1.630 121.272 119.600 0.069 0.000 2.300 92 M HA 0.371 4.852 4.480 0.002 0.000 0.348 92 M C -0.413 175.893 176.300 0.009 0.000 1.151 92 M CA -0.652 54.669 55.300 0.034 0.000 1.046 92 M CB 1.570 34.174 32.600 0.006 0.000 1.647 92 M HN 0.042 nan 8.290 nan 0.000 0.451 93 I N 2.223 122.786 120.570 -0.013 0.000 2.472 93 I HA 0.109 4.281 4.170 0.002 0.000 0.290 93 I C 1.435 177.488 176.117 -0.105 0.000 1.016 93 I CA -0.091 61.171 61.300 -0.063 0.000 1.348 93 I CB 0.462 38.388 38.000 -0.124 0.000 1.417 93 I HN 0.762 nan 8.210 nan 0.000 0.521 94 E N 4.424 124.548 120.200 -0.128 0.000 2.299 94 E HA 0.021 4.372 4.350 0.002 0.000 0.193 94 E C 0.607 177.085 176.600 -0.203 0.000 0.998 94 E CA -0.081 56.242 56.400 -0.127 0.000 0.851 94 E CB 0.131 29.776 29.700 -0.092 0.000 0.795 94 E HN 0.449 nan 8.360 nan 0.000 0.492 95 R N 2.424 122.696 120.500 -0.379 0.000 2.585 95 R HA 0.086 4.427 4.340 0.002 0.000 0.275 95 R C -2.158 173.865 176.300 -0.462 0.000 1.018 95 R CA -1.107 54.632 56.100 -0.602 0.000 1.072 95 R CB 0.222 29.724 30.300 -1.329 0.000 0.953 95 R HN 0.181 nan 8.270 nan 0.000 0.419 96 P HA 0.196 nan 4.420 nan 0.000 0.294 96 P C -0.672 176.733 177.300 0.175 0.000 1.294 96 P CA -0.193 62.907 63.100 -0.000 0.000 0.827 96 P CB 1.971 33.694 31.700 0.038 0.000 0.992 97 E N 3.668 124.014 120.200 0.243 0.000 3.952 97 E HA 0.171 4.522 4.350 0.002 0.000 0.223 97 E C -1.477 175.195 176.600 0.120 0.000 1.295 97 E CA 0.363 56.852 56.400 0.149 0.000 1.670 97 E CB -0.967 28.800 29.700 0.112 0.000 1.588 97 E HN 0.147 nan 8.360 nan 0.000 0.664 98 P HA 0.052 nan 4.420 nan 0.000 0.215 98 P C 0.604 177.875 177.300 -0.047 0.000 1.157 98 P CA 1.307 64.425 63.100 0.029 0.000 0.856 98 P CB 0.127 31.853 31.700 0.044 0.000 0.786 99 E N -1.201 118.911 120.200 -0.146 0.000 2.204 99 E HA -0.095 4.256 4.350 0.002 0.000 0.194 99 E C 1.565 177.910 176.600 -0.426 0.000 0.989 99 E CA 0.943 57.158 56.400 -0.308 0.000 0.824 99 E CB -0.813 28.645 29.700 -0.405 0.000 0.756 99 E HN 0.248 nan 8.360 nan 0.000 0.477 100 F N 0.847 120.641 119.950 -0.260 0.000 2.259 100 F HA -0.097 4.429 4.527 -0.002 0.000 0.298 100 F C 2.310 177.988 175.800 -0.202 0.000 1.088 100 F CA 0.739 58.563 58.000 -0.293 0.000 1.358 100 F CB -0.130 38.681 39.000 -0.314 0.000 1.040 100 F HN -0.035 nan 8.300 nan 0.000 0.505 101 Q N 0.135 119.946 119.800 0.019 0.000 2.079 101 Q HA -0.211 4.130 4.340 0.002 0.000 0.200 101 Q C 1.742 177.713 176.000 -0.047 0.000 0.974 101 Q CA 1.689 57.485 55.803 -0.011 0.000 0.840 101 Q CB -0.681 28.055 28.738 -0.004 0.000 0.898 101 Q HN 0.395 nan 8.270 nan 0.000 0.430 102 D N 0.403 120.756 120.400 -0.078 0.000 2.144 102 D HA -0.135 4.507 4.640 0.002 0.000 0.200 102 D C 1.924 178.155 176.300 -0.115 0.000 0.978 102 D CA 0.433 54.378 54.000 -0.091 0.000 0.833 102 D CB -0.046 40.692 40.800 -0.103 0.000 0.961 102 D HN 0.101 nan 8.370 nan 0.000 0.470 103 L N 0.701 121.827 121.223 -0.161 0.000 1.994 103 L HA -0.136 4.205 4.340 0.002 0.000 0.208 103 L C 1.778 178.573 176.870 -0.125 0.000 1.071 103 L CA 1.815 56.545 54.840 -0.183 0.000 0.745 103 L CB -0.707 41.183 42.059 -0.281 0.000 0.892 103 L HN 0.091 nan 8.230 nan 0.000 0.431 104 N N -1.009 117.637 118.700 -0.089 0.000 2.149 104 N HA -0.228 4.513 4.740 0.002 0.000 0.188 104 N C 1.627 177.113 175.510 -0.040 0.000 1.019 104 N CA 1.553 54.574 53.050 -0.048 0.000 0.857 104 N CB -0.084 38.389 38.487 -0.023 0.000 0.997 104 N HN 0.532 nan 8.380 nan 0.000 0.426 105 E N 0.949 121.122 120.200 -0.046 0.000 2.015 105 E HA -0.137 4.214 4.350 0.002 0.000 0.191 105 E C 1.813 178.387 176.600 -0.044 0.000 0.991 105 E CA 1.024 57.402 56.400 -0.037 0.000 0.802 105 E CB 0.081 29.759 29.700 -0.036 0.000 0.759 105 E HN 0.096 nan 8.360 nan 0.000 0.447 106 K N 0.630 120.993 120.400 -0.062 0.000 2.160 106 K HA -0.152 4.170 4.320 0.002 0.000 0.206 106 K C 1.741 178.301 176.600 -0.067 0.000 1.047 106 K CA 1.254 57.500 56.287 -0.067 0.000 0.930 106 K CB -0.262 32.183 32.500 -0.092 0.000 0.720 106 K HN 0.145 nan 8.250 nan 0.000 0.450 107 A N 0.447 123.222 122.820 -0.074 0.000 1.854 107 A HA -0.132 4.190 4.320 0.002 0.000 0.214 107 A C 2.151 179.714 177.584 -0.035 0.000 1.192 107 A CA 1.490 53.488 52.037 -0.066 0.000 0.611 107 A CB -0.479 18.477 19.000 -0.074 0.000 0.832 107 A HN 0.240 nan 8.150 nan 0.000 0.442 108 R N -0.290 120.195 120.500 -0.024 0.000 2.083 108 R HA -0.149 4.192 4.340 0.002 0.000 0.237 108 R C 2.349 178.643 176.300 -0.010 0.000 1.137 108 R CA 1.606 57.701 56.100 -0.009 0.000 0.951 108 R CB -0.499 29.800 30.300 -0.001 0.000 0.851 108 R HN 0.434 nan 8.270 nan 0.000 0.434 109 A N 1.369 124.180 122.820 -0.016 0.000 1.869 109 A HA -0.243 4.078 4.320 0.002 0.000 0.218 109 A C 2.089 179.665 177.584 -0.012 0.000 1.203 109 A CA 1.775 53.803 52.037 -0.013 0.000 0.638 109 A CB -0.905 18.084 19.000 -0.018 0.000 0.831 109 A HN 0.425 nan 8.150 nan 0.000 0.450 110 L N -0.230 120.984 121.223 -0.015 0.000 2.012 110 L HA -0.165 4.176 4.340 0.002 0.000 0.210 110 L C 2.251 179.109 176.870 -0.019 0.000 1.073 110 L CA 2.427 57.260 54.840 -0.012 0.000 0.748 110 L CB -0.549 41.516 42.059 0.010 0.000 0.891 110 L HN 0.377 nan 8.230 nan 0.000 0.431 111 K N -0.977 119.414 120.400 -0.014 0.000 2.097 111 K HA -0.201 4.121 4.320 0.002 0.000 0.206 111 K C 2.113 178.705 176.600 -0.014 0.000 1.049 111 K CA 1.809 58.086 56.287 -0.018 0.000 0.933 111 K CB -0.146 32.344 32.500 -0.016 0.000 0.717 111 K HN 0.553 nan 8.250 nan 0.000 0.442 112 Q N 0.297 120.093 119.800 -0.007 0.000 2.020 112 Q HA -0.084 4.257 4.340 0.002 0.000 0.198 112 Q C 2.131 178.132 176.000 0.002 0.000 0.974 112 Q CA 0.875 56.677 55.803 -0.002 0.000 0.829 112 Q CB 0.007 28.745 28.738 0.000 0.000 0.894 112 Q HN 0.203 nan 8.270 nan 0.000 0.433 113 I N 1.059 121.629 120.570 0.000 0.000 2.185 113 I HA -0.303 3.868 4.170 0.002 0.000 0.246 113 I C 2.277 178.405 176.117 0.018 0.000 1.088 113 I CA 1.604 62.910 61.300 0.009 0.000 1.347 113 I CB -1.248 36.752 38.000 -0.000 0.000 1.041 113 I HN 0.271 nan 8.210 nan 0.000 0.415 114 L N 0.718 121.936 121.223 -0.009 0.000 2.027 114 L HA -0.185 4.156 4.340 0.002 0.000 0.206 114 L C 2.743 179.633 176.870 0.034 0.000 1.074 114 L CA 1.664 56.500 54.840 -0.007 0.000 0.745 114 L CB -0.643 41.365 42.059 -0.085 0.000 0.898 114 L HN 0.332 nan 8.230 nan 0.000 0.433 115 S N -0.471 115.235 115.700 0.010 0.000 2.469 115 S HA -0.174 4.297 4.470 0.002 0.000 0.238 115 S C 1.599 176.199 174.600 0.000 0.000 0.998 115 S CA 0.908 59.108 58.200 0.001 0.000 0.957 115 S CB -0.310 62.884 63.200 -0.011 0.000 0.764 115 S HN 0.420 nan 8.310 nan 0.000 0.514 116 K N 0.268 120.682 120.400 0.024 0.000 2.397 116 K HA 0.407 4.728 4.320 0.002 0.000 0.202 116 K C 1.092 177.733 176.600 0.069 0.000 1.022 116 K CA -0.120 56.183 56.287 0.027 0.000 1.141 116 K CB -0.038 32.479 32.500 0.028 0.000 0.857 116 K HN 0.384 nan 8.250 nan 0.000 0.514 117 I N 1.833 122.473 120.570 0.118 0.000 2.226 117 I HA -0.182 3.989 4.170 0.002 0.000 0.245 117 I C -1.005 175.226 176.117 0.189 0.000 1.100 117 I CA 1.106 62.548 61.300 0.235 0.000 1.374 117 I CB -0.778 37.441 38.000 0.365 0.000 1.057 117 I HN 0.023 nan 8.210 nan 0.000 0.413 118 P HA -0.132 nan 4.420 nan 0.000 0.226 118 P C 0.522 177.779 177.300 -0.073 0.000 1.146 118 P CA 1.360 64.326 63.100 -0.225 0.000 0.773 118 P CB -0.037 31.322 31.700 -0.569 0.000 0.772 119 D N -1.666 118.729 120.400 -0.008 0.000 2.417 119 D HA 0.010 4.651 4.640 0.002 0.000 0.207 119 D C 1.437 177.774 176.300 0.062 0.000 1.075 119 D CA 0.383 54.391 54.000 0.013 0.000 0.851 119 D CB 0.251 41.052 40.800 0.001 0.000 0.976 119 D HN 0.195 nan 8.370 nan 0.000 0.505 120 E N 0.619 120.888 120.200 0.115 0.000 2.364 120 E HA 0.095 4.446 4.350 0.002 0.000 0.196 120 E C 1.986 178.712 176.600 0.210 0.000 0.990 120 E CA -0.132 56.379 56.400 0.184 0.000 0.886 120 E CB 0.739 30.590 29.700 0.251 0.000 0.866 120 E HN 0.264 nan 8.360 nan 0.000 0.493 121 I N 1.742 122.355 120.570 0.072 0.000 3.001 121 I HA -0.200 3.971 4.170 0.002 0.000 0.268 121 I C 1.066 177.114 176.117 -0.116 0.000 1.267 121 I CA 0.547 61.670 61.300 -0.296 0.000 1.472 121 I CB 0.109 37.815 38.000 -0.490 0.000 1.089 121 I HN -0.044 nan 8.210 nan 0.000 0.468 122 N N 0.873 119.580 118.700 0.013 0.000 2.062 122 N HA -0.103 4.638 4.740 0.002 0.000 0.191 122 N C 0.155 175.706 175.510 0.067 0.000 1.042 122 N CA 1.037 54.112 53.050 0.041 0.000 0.845 122 N CB -0.247 38.266 38.487 0.044 0.000 1.024 122 N HN 0.249 nan 8.380 nan 0.000 0.424 123 D N 0.711 121.167 120.400 0.093 0.000 2.351 123 D HA 0.086 4.727 4.640 0.002 0.000 0.251 123 D C 0.866 177.271 176.300 0.176 0.000 1.137 123 D CA -0.004 54.065 54.000 0.114 0.000 0.879 123 D CB 1.164 42.029 40.800 0.107 0.000 1.181 123 D HN 0.147 nan 8.370 nan 0.000 0.448 124 R N 1.350 121.951 120.500 0.169 0.000 2.153 124 R HA -0.049 4.292 4.340 0.002 0.000 0.218 124 R C 2.050 178.477 176.300 0.211 0.000 1.072 124 R CA 0.635 56.875 56.100 0.233 0.000 0.990 124 R CB -0.108 30.299 30.300 0.179 0.000 0.889 124 R HN 0.393 nan 8.270 nan 0.000 0.452 125 V N -0.734 119.266 119.914 0.143 0.000 2.379 125 V HA -0.126 3.995 4.120 0.002 0.000 0.245 125 V C 2.217 178.383 176.094 0.120 0.000 1.044 125 V CA 1.204 63.568 62.300 0.107 0.000 1.036 125 V CB -0.514 31.353 31.823 0.073 0.000 0.664 125 V HN 0.085 nan 8.190 nan 0.000 0.453 126 R N -0.600 119.986 120.500 0.144 0.000 2.092 126 R HA 0.005 4.347 4.340 0.002 0.000 0.231 126 R C 2.148 178.568 176.300 0.199 0.000 1.119 126 R CA 1.713 57.900 56.100 0.146 0.000 0.970 126 R CB -0.913 29.472 30.300 0.141 0.000 0.864 126 R HN 0.615 nan 8.270 nan 0.000 0.440 127 F N 1.170 121.181 119.950 0.101 0.000 2.163 127 F HA -0.095 4.434 4.527 0.002 0.000 0.297 127 F C 2.073 177.959 175.800 0.143 0.000 1.094 127 F CA 0.737 58.814 58.000 0.128 0.000 1.290 127 F CB -0.301 38.796 39.000 0.162 0.000 1.017 127 F HN -0.107 nan 8.300 nan 0.000 0.483 128 L N 0.362 121.649 121.223 0.106 0.000 2.201 128 L HA -0.173 4.168 4.340 0.002 0.000 0.212 128 L C 2.334 179.174 176.870 -0.050 0.000 1.105 128 L CA 1.570 56.406 54.840 -0.007 0.000 0.775 128 L CB -0.809 41.273 42.059 0.039 0.000 0.913 128 L HN 0.247 nan 8.230 nan 0.000 0.440 129 Q N -1.126 118.668 119.800 -0.010 0.000 2.083 129 Q HA -0.137 4.204 4.340 0.002 0.000 0.198 129 Q C 1.988 177.967 176.000 -0.036 0.000 0.969 129 Q CA 2.375 58.172 55.803 -0.010 0.000 0.838 129 Q CB -0.438 28.313 28.738 0.021 0.000 0.900 129 Q HN 0.494 nan 8.270 nan 0.000 0.436 130 T N 0.765 115.282 114.554 -0.061 0.000 2.788 130 T HA -0.069 4.283 4.350 0.002 0.000 0.268 130 T C 1.787 176.417 174.700 -0.116 0.000 1.044 130 T CA 1.378 63.437 62.100 -0.069 0.000 1.139 130 T CB -0.238 68.613 68.868 -0.028 0.000 0.867 130 T HN 0.259 nan 8.240 nan 0.000 0.454 131 I N 0.996 121.426 120.570 -0.233 0.000 2.179 131 I HA -0.184 3.987 4.170 0.002 0.000 0.242 131 I C 2.668 178.762 176.117 -0.039 0.000 1.088 131 I CA 1.336 62.549 61.300 -0.145 0.000 1.357 131 I CB -0.322 37.566 38.000 -0.187 0.000 1.051 131 I HN 0.160 nan 8.210 nan 0.000 0.409 132 K N 0.555 120.929 120.400 -0.044 0.000 2.097 132 K HA -0.240 4.081 4.320 0.002 0.000 0.206 132 K C 1.809 178.405 176.600 -0.007 0.000 1.049 132 K CA 1.669 57.946 56.287 -0.017 0.000 0.933 132 K CB -0.058 32.431 32.500 -0.018 0.000 0.717 132 K HN 0.234 nan 8.250 nan 0.000 0.442 133 D N 0.478 120.871 120.400 -0.012 0.000 2.149 133 D HA -0.066 4.575 4.640 0.002 0.000 0.201 133 D C 1.919 178.219 176.300 -0.001 0.000 0.972 133 D CA 0.825 54.822 54.000 -0.004 0.000 0.835 133 D CB 0.115 40.914 40.800 -0.002 0.000 0.966 133 D HN 0.254 nan 8.370 nan 0.000 0.476 134 I N 0.911 121.482 120.570 0.002 0.000 2.233 134 I HA -0.198 3.973 4.170 0.002 0.000 0.243 134 I C 2.555 178.681 176.117 0.014 0.000 1.093 134 I CA 0.868 62.168 61.300 -0.001 0.000 1.380 134 I CB -0.177 37.825 38.000 0.003 0.000 1.067 134 I HN -0.102 nan 8.210 nan 0.000 0.413 135 A N -0.239 122.601 122.820 0.034 0.000 1.940 135 A HA -0.271 4.050 4.320 0.002 0.000 0.219 135 A C 2.485 180.085 177.584 0.027 0.000 1.176 135 A CA 2.376 54.438 52.037 0.042 0.000 0.631 135 A CB -0.831 18.193 19.000 0.041 0.000 0.814 135 A HN 0.408 nan 8.150 nan 0.000 0.446 136 S N -0.724 114.985 115.700 0.014 0.000 2.368 136 S HA 0.029 4.500 4.470 0.002 0.000 0.224 136 S C 2.133 176.735 174.600 0.003 0.000 1.029 136 S CA 1.414 59.617 58.200 0.006 0.000 0.988 136 S CB -0.410 62.790 63.200 0.001 0.000 0.838 136 S HN 0.804 nan 8.310 nan 0.000 0.462 137 A N 1.054 123.877 122.820 0.004 0.000 1.968 137 A HA 0.126 4.448 4.320 0.002 0.000 0.217 137 A C 2.053 179.645 177.584 0.013 0.000 1.169 137 A CA 1.067 53.104 52.037 -0.001 0.000 0.638 137 A CB -0.574 18.424 19.000 -0.004 0.000 0.812 137 A HN 0.615 nan 8.150 nan 0.000 0.446 138 I N -0.635 119.961 120.570 0.045 0.000 2.233 138 I HA -0.216 3.955 4.170 0.002 0.000 0.243 138 I C 2.522 178.674 176.117 0.057 0.000 1.093 138 I CA 1.595 62.959 61.300 0.107 0.000 1.380 138 I CB -0.265 37.823 38.000 0.147 0.000 1.067 138 I HN 0.339 nan 8.210 nan 0.000 0.413 139 K N 1.366 121.786 120.400 0.034 0.000 2.032 139 K HA -0.234 4.088 4.320 0.002 0.000 0.209 139 K C 1.879 178.467 176.600 -0.020 0.000 1.048 139 K CA 1.823 58.117 56.287 0.011 0.000 0.927 139 K CB -0.039 32.467 32.500 0.010 0.000 0.712 139 K HN 0.336 nan 8.250 nan 0.000 0.441 140 E N 0.566 120.750 120.200 -0.026 0.000 2.274 140 E HA -0.118 4.233 4.350 0.002 0.000 0.194 140 E C 1.864 178.416 176.600 -0.080 0.000 0.996 140 E CA 0.174 56.546 56.400 -0.047 0.000 0.840 140 E CB 0.106 29.783 29.700 -0.039 0.000 0.772 140 E HN 0.266 nan 8.360 nan 0.000 0.491 141 L N 0.700 121.869 121.223 -0.090 0.000 2.023 141 L HA -0.108 4.233 4.340 0.002 0.000 0.205 141 L C 2.043 178.784 176.870 -0.216 0.000 1.073 141 L CA 1.460 56.202 54.840 -0.164 0.000 0.745 141 L CB -0.439 41.503 42.059 -0.195 0.000 0.900 141 L HN 0.221 nan 8.230 nan 0.000 0.435 142 L N 0.056 121.172 121.223 -0.178 0.000 2.093 142 L HA -0.234 4.107 4.340 0.002 0.000 0.208 142 L C 2.331 179.105 176.870 -0.161 0.000 1.085 142 L CA 1.507 56.236 54.840 -0.185 0.000 0.755 142 L CB -0.702 41.302 42.059 -0.092 0.000 0.904 142 L HN 0.324 nan 8.230 nan 0.000 0.435 143 D N -0.054 120.280 120.400 -0.110 0.000 2.149 143 D HA -0.215 4.426 4.640 0.002 0.000 0.194 143 D C 1.897 178.129 176.300 -0.112 0.000 1.001 143 D CA 2.174 56.121 54.000 -0.089 0.000 0.849 143 D CB 0.052 40.814 40.800 -0.063 0.000 0.939 143 D HN 0.192 nan 8.370 nan 0.000 0.449 144 T N -0.714 113.756 114.554 -0.139 0.000 2.857 144 T HA -0.062 4.289 4.350 0.002 0.000 0.266 144 T C 2.137 176.718 174.700 -0.199 0.000 1.048 144 T CA 1.021 63.024 62.100 -0.160 0.000 1.139 144 T CB -0.379 68.385 68.868 -0.173 0.000 0.874 144 T HN 0.017 nan 8.240 nan 0.000 0.455 145 V N 2.596 122.358 119.914 -0.254 0.000 2.255 145 V HA -0.214 3.907 4.120 0.002 0.000 0.247 145 V C 2.296 178.128 176.094 -0.437 0.000 1.051 145 V CA 1.868 63.950 62.300 -0.362 0.000 1.018 145 V CB -0.825 30.704 31.823 -0.490 0.000 0.641 145 V HN 0.421 nan 8.190 nan 0.000 0.445 146 N N 0.720 119.212 118.700 -0.347 0.000 2.272 146 N HA -0.173 4.568 4.740 0.002 0.000 0.185 146 N C 1.676 177.204 175.510 0.029 0.000 1.014 146 N CA 1.338 54.288 53.050 -0.165 0.000 0.870 146 N CB -0.493 37.938 38.487 -0.093 0.000 0.975 146 N HN 0.495 nan 8.380 nan 0.000 0.433 147 N N 0.149 118.841 118.700 -0.013 0.000 2.188 147 N HA -0.049 4.693 4.740 0.002 0.000 0.184 147 N C 1.198 176.770 175.510 0.104 0.000 1.018 147 N CA 0.583 53.651 53.050 0.031 0.000 0.858 147 N CB -0.028 38.444 38.487 -0.026 0.000 0.989 147 N HN 0.019 nan 8.380 nan 0.000 0.426 148 V N 0.014 119.989 119.914 0.102 0.000 2.548 148 V HA -0.072 4.050 4.120 0.002 0.000 0.249 148 V C 1.512 177.927 176.094 0.535 0.000 1.055 148 V CA 0.926 63.353 62.300 0.212 0.000 1.065 148 V CB -0.707 31.143 31.823 0.045 0.000 0.681 148 V HN 0.167 nan 8.190 nan 0.000 0.462 149 F N 0.236 120.319 119.950 0.221 0.000 2.502 149 F HA 0.063 4.591 4.527 0.001 0.000 0.298 149 F C 2.203 178.205 175.800 0.337 0.000 1.111 149 F CA 0.659 58.841 58.000 0.303 0.000 1.445 149 F CB -0.264 38.826 39.000 0.149 0.000 1.081 149 F HN 0.095 nan 8.300 nan 0.000 0.558 150 K N -0.277 120.350 120.400 0.378 0.000 2.214 150 K HA 0.066 4.387 4.320 0.002 0.000 0.201 150 K C 1.920 178.603 176.600 0.138 0.000 1.049 150 K CA 0.497 56.923 56.287 0.232 0.000 0.978 150 K CB 0.235 32.825 32.500 0.149 0.000 0.842 150 K HN 0.187 nan 8.250 nan 0.000 0.474 151 K N -0.255 120.215 120.400 0.118 0.000 2.102 151 K HA 0.077 4.398 4.320 0.002 0.000 0.206 151 K C 0.318 176.870 176.600 -0.079 0.000 1.031 151 K CA 0.292 56.575 56.287 -0.006 0.000 0.962 151 K CB 0.013 32.490 32.500 -0.038 0.000 0.811 151 K HN -0.083 nan 8.250 nan 0.000 0.453 152 Y N 3.103 123.399 120.300 -0.007 0.000 2.526 152 Y HA -0.027 4.523 4.550 -0.001 0.000 0.330 152 Y C 0.417 176.219 175.900 -0.164 0.000 1.156 152 Y CA 0.287 58.387 58.100 0.001 0.000 1.419 152 Y CB 0.381 38.926 38.460 0.142 0.000 1.250 152 Y HN 0.090 nan 8.280 nan 0.000 0.540 153 Q N 3.660 123.404 119.800 -0.094 0.000 2.271 153 Q HA 0.013 4.354 4.340 0.002 0.000 0.273 153 Q C -1.095 174.798 176.000 -0.179 0.000 1.051 153 Q CA -0.182 55.417 55.803 -0.340 0.000 0.901 153 Q CB 0.256 28.885 28.738 -0.181 0.000 1.174 153 Q HN 0.597 nan 8.270 nan 0.000 0.385 154 Y N 1.369 121.723 120.300 0.090 0.000 2.532 154 Y HA 0.098 4.649 4.550 0.003 0.000 0.337 154 Y C 0.234 176.154 175.900 0.033 0.000 1.274 154 Y CA -0.556 57.577 58.100 0.056 0.000 1.817 154 Y CB -0.609 37.817 38.460 -0.058 0.000 1.769 154 Y HN 0.381 nan 8.280 nan 0.000 0.447 155 Q N 3.107 122.989 119.800 0.138 0.000 2.311 155 Q HA 0.056 4.397 4.340 0.002 0.000 0.272 155 Q C 0.638 176.682 176.000 0.073 0.000 1.012 155 Q CA 0.104 55.959 55.803 0.086 0.000 0.891 155 Q CB 0.312 29.087 28.738 0.062 0.000 1.201 155 Q HN 0.767 nan 8.270 nan 0.000 0.391 156 N N 0.796 119.527 118.700 0.052 0.000 2.885 156 N HA -0.230 4.512 4.740 0.002 0.000 0.215 156 N C -0.515 175.005 175.510 0.017 0.000 0.893 156 N CA 1.598 54.666 53.050 0.029 0.000 1.147 156 N CB -0.280 38.220 38.487 0.021 0.000 0.967 156 N HN 0.553 nan 8.380 nan 0.000 0.601 157 R N -0.169 120.343 120.500 0.019 0.000 2.771 157 R HA 0.563 4.904 4.340 0.002 0.000 0.274 157 R C 0.040 176.301 176.300 -0.066 0.000 0.987 157 R CA -0.526 55.557 56.100 -0.027 0.000 0.908 157 R CB 2.217 32.488 30.300 -0.050 0.000 1.213 157 R HN 0.086 nan 8.270 nan 0.000 0.468 158 R N 0.629 121.053 120.500 -0.127 0.000 2.452 158 R HA 0.184 4.526 4.340 0.002 0.000 0.361 158 R C -0.349 175.840 176.300 -0.185 0.000 0.918 158 R CA 0.188 56.144 56.100 -0.240 0.000 1.080 158 R CB 0.585 30.695 30.300 -0.317 0.000 1.471 158 R HN 0.733 nan 8.270 nan 0.000 0.633 159 A N 0.732 123.480 122.820 -0.121 0.000 2.251 159 A HA 0.115 4.436 4.320 0.002 0.000 0.209 159 A C 1.463 179.038 177.584 -0.015 0.000 1.187 159 A CA 0.083 52.092 52.037 -0.046 0.000 0.823 159 A CB -0.017 18.967 19.000 -0.027 0.000 0.846 159 A HN 0.265 nan 8.150 nan 0.000 0.486 160 L N -0.021 121.130 121.223 -0.121 0.000 2.079 160 L HA -0.196 4.145 4.340 0.002 0.000 0.210 160 L C 2.325 179.283 176.870 0.147 0.000 1.081 160 L CA 2.213 57.002 54.840 -0.085 0.000 0.752 160 L CB -1.415 40.484 42.059 -0.265 0.000 0.896 160 L HN 0.635 nan 8.230 nan 0.000 0.433 161 E N -0.609 119.631 120.200 0.067 0.000 2.110 161 E HA -0.290 4.061 4.350 0.002 0.000 0.193 161 E C 2.203 178.907 176.600 0.174 0.000 0.988 161 E CA 1.308 57.831 56.400 0.204 0.000 0.804 161 E CB 0.009 29.721 29.700 0.021 0.000 0.745 161 E HN 0.526 nan 8.360 nan 0.000 0.458 162 H N 0.140 119.234 119.070 0.040 0.000 2.353 162 H HA -0.080 4.477 4.556 0.002 0.000 0.300 162 H C 2.045 177.414 175.328 0.068 0.000 1.090 162 H CA 1.941 58.015 56.048 0.044 0.000 1.327 162 H CB 0.111 29.883 29.762 0.016 0.000 1.383 162 H HN 0.092 nan 8.280 nan 0.000 0.508 163 Q N 0.686 120.457 119.800 -0.049 0.000 2.119 163 Q HA -0.136 4.205 4.340 0.002 0.000 0.201 163 Q C 2.330 178.329 176.000 -0.002 0.000 0.972 163 Q CA 1.433 57.186 55.803 -0.084 0.000 0.847 163 Q CB -0.282 28.445 28.738 -0.019 0.000 0.903 163 Q HN 0.573 nan 8.270 nan 0.000 0.433 164 K N 1.145 121.576 120.400 0.051 0.000 2.063 164 K HA -0.176 4.145 4.320 0.002 0.000 0.208 164 K C 2.036 178.687 176.600 0.085 0.000 1.048 164 K CA 1.394 57.708 56.287 0.044 0.000 0.928 164 K CB 0.005 32.518 32.500 0.021 0.000 0.713 164 K HN -0.031 nan 8.250 nan 0.000 0.442 165 K N 0.275 120.709 120.400 0.057 0.000 2.155 165 K HA -0.100 4.221 4.320 0.002 0.000 0.203 165 K C 1.847 178.472 176.600 0.041 0.000 1.052 165 K CA 1.070 57.389 56.287 0.053 0.000 0.948 165 K CB 0.183 32.714 32.500 0.051 0.000 0.728 165 K HN 0.156 nan 8.250 nan 0.000 0.448 166 E N -0.026 120.153 120.200 -0.036 0.000 2.106 166 E HA -0.174 4.177 4.350 0.002 0.000 0.192 166 E C 1.741 178.432 176.600 0.151 0.000 0.984 166 E CA 0.793 57.198 56.400 0.008 0.000 0.806 166 E CB -0.169 29.435 29.700 -0.159 0.000 0.750 166 E HN 0.296 nan 8.360 nan 0.000 0.458 167 F N 1.374 121.315 119.950 -0.015 0.000 2.102 167 F HA -0.228 4.301 4.527 0.003 0.000 0.298 167 F C 2.274 178.110 175.800 0.062 0.000 1.105 167 F CA 1.053 59.056 58.000 0.004 0.000 1.239 167 F CB -0.176 38.798 39.000 -0.043 0.000 0.991 167 F HN -0.214 nan 8.300 nan 0.000 0.474 168 V N 0.725 120.778 119.914 0.231 0.000 2.332 168 V HA -0.351 3.770 4.120 0.002 0.000 0.248 168 V C 2.342 178.465 176.094 0.049 0.000 1.055 168 V CA 2.343 64.722 62.300 0.131 0.000 1.038 168 V CB -0.670 31.229 31.823 0.126 0.000 0.651 168 V HN 0.301 nan 8.190 nan 0.000 0.450 169 K N -1.233 119.208 120.400 0.068 0.000 2.097 169 K HA -0.184 4.137 4.320 0.002 0.000 0.206 169 K C 2.041 178.615 176.600 -0.042 0.000 1.049 169 K CA 1.853 58.153 56.287 0.020 0.000 0.933 169 K CB -0.277 32.245 32.500 0.036 0.000 0.717 169 K HN 0.518 nan 8.250 nan 0.000 0.442 170 Y N -0.116 120.119 120.300 -0.109 0.000 2.519 170 Y HA -0.075 4.476 4.550 0.002 0.000 0.287 170 Y C 2.689 178.492 175.900 -0.162 0.000 1.128 170 Y CA 0.619 58.641 58.100 -0.130 0.000 1.282 170 Y CB 0.325 38.684 38.460 -0.169 0.000 1.027 170 Y HN 0.046 nan 8.280 nan 0.000 0.551 171 S N -0.198 115.436 115.700 -0.110 0.000 2.362 171 S HA -0.113 4.358 4.470 0.002 0.000 0.221 171 S C 2.141 176.775 174.600 0.056 0.000 1.032 171 S CA 0.934 59.072 58.200 -0.103 0.000 0.973 171 S CB -0.008 63.093 63.200 -0.164 0.000 0.849 171 S HN 0.151 nan 8.310 nan 0.000 0.465 172 K N 1.261 121.675 120.400 0.024 0.000 2.211 172 K HA 0.091 4.412 4.320 0.002 0.000 0.203 172 K C 2.401 179.008 176.600 0.010 0.000 1.050 172 K CA 0.841 57.144 56.287 0.027 0.000 0.945 172 K CB -0.863 31.643 32.500 0.009 0.000 0.732 172 K HN 0.379 nan 8.250 nan 0.000 0.451 173 S N 0.322 116.012 115.700 -0.016 0.000 2.387 173 S HA -0.092 4.380 4.470 0.002 0.000 0.226 173 S C 1.746 176.351 174.600 0.009 0.000 1.026 173 S CA 0.546 58.716 58.200 -0.050 0.000 0.972 173 S CB -0.231 62.875 63.200 -0.158 0.000 0.814 173 S HN 0.322 nan 8.310 nan 0.000 0.477 174 F N 2.164 122.072 119.950 -0.071 0.000 2.102 174 F HA -0.055 4.474 4.527 0.003 0.000 0.298 174 F C 2.420 178.202 175.800 -0.031 0.000 1.105 174 F CA 1.843 59.815 58.000 -0.047 0.000 1.239 174 F CB -0.756 38.215 39.000 -0.048 0.000 0.991 174 F HN 0.151 nan 8.300 nan 0.000 0.474 175 S N -0.125 115.585 115.700 0.017 0.000 2.382 175 S HA -0.225 4.246 4.470 0.002 0.000 0.228 175 S C 1.772 176.316 174.600 -0.094 0.000 1.027 175 S CA 1.375 59.542 58.200 -0.055 0.000 0.991 175 S CB -0.519 62.713 63.200 0.054 0.000 0.823 175 S HN 0.515 nan 8.310 nan 0.000 0.469 176 D N 1.319 121.676 120.400 -0.071 0.000 2.097 176 D HA -0.087 4.554 4.640 0.002 0.000 0.197 176 D C 2.232 178.477 176.300 -0.093 0.000 0.984 176 D CA 1.772 55.736 54.000 -0.061 0.000 0.826 176 D CB -0.292 40.479 40.800 -0.048 0.000 0.973 176 D HN 0.536 nan 8.370 nan 0.000 0.460 177 T N -0.898 113.570 114.554 -0.143 0.000 2.995 177 T HA -0.112 4.239 4.350 0.002 0.000 0.269 177 T C 2.116 176.679 174.700 -0.229 0.000 1.091 177 T CA 0.386 62.386 62.100 -0.167 0.000 1.128 177 T CB -0.283 68.485 68.868 -0.168 0.000 0.891 177 T HN 0.011 nan 8.240 nan 0.000 0.492 178 L N 0.932 121.959 121.223 -0.326 0.000 2.072 178 L HA 0.183 4.524 4.340 0.002 0.000 0.205 178 L C 2.458 179.247 176.870 -0.135 0.000 1.079 178 L CA 1.661 56.301 54.840 -0.333 0.000 0.752 178 L CB -0.409 41.387 42.059 -0.438 0.000 0.906 178 L HN 0.131 nan 8.230 nan 0.000 0.436 179 K N -1.674 118.727 120.400 0.001 0.000 2.365 179 K HA -0.018 4.303 4.320 0.002 0.000 0.199 179 K C 1.649 178.301 176.600 0.087 0.000 1.045 179 K CA 1.242 57.626 56.287 0.163 0.000 0.962 179 K CB -0.050 32.515 32.500 0.109 0.000 0.759 179 K HN 0.344 nan 8.250 nan 0.000 0.469 180 T N 0.086 114.629 114.554 -0.018 0.000 3.014 180 T HA -0.111 4.241 4.350 0.002 0.000 0.263 180 T C 1.364 176.022 174.700 -0.071 0.000 1.078 180 T CA 0.518 62.596 62.100 -0.036 0.000 1.135 180 T CB -0.216 68.619 68.868 -0.055 0.000 0.895 180 T HN 0.260 nan 8.240 nan 0.000 0.480 181 Y N 1.477 121.594 120.300 -0.304 0.000 2.274 181 Y HA -0.017 4.535 4.550 0.002 0.000 0.290 181 Y C 0.924 176.589 175.900 -0.393 0.000 1.145 181 Y CA 0.677 58.518 58.100 -0.431 0.000 1.203 181 Y CB -0.529 37.548 38.460 -0.638 0.000 0.984 181 Y HN 0.174 nan 8.280 nan 0.000 0.533 182 F N 0.445 120.327 119.950 -0.112 0.000 2.695 182 F HA 0.200 4.728 4.527 0.002 0.000 0.301 182 F C 1.841 177.557 175.800 -0.140 0.000 1.182 182 F CA 0.360 58.261 58.000 -0.164 0.000 1.412 182 F CB -0.278 38.702 39.000 -0.033 0.000 1.056 182 F HN 0.033 nan 8.300 nan 0.000 0.522 183 K N -0.822 119.550 120.400 -0.046 0.000 2.631 183 K HA 0.045 4.366 4.320 0.002 0.000 0.200 183 K C 1.045 177.592 176.600 -0.089 0.000 1.481 183 K CA 0.247 56.509 56.287 -0.041 0.000 1.087 183 K CB 0.392 32.884 32.500 -0.013 0.000 1.502 183 K HN -0.094 nan 8.250 nan 0.000 0.560 184 D N -0.315 120.009 120.400 -0.128 0.000 2.290 184 D HA 0.115 4.756 4.640 0.002 0.000 0.224 184 D C 1.101 177.299 176.300 -0.171 0.000 0.967 184 D CA 1.815 55.744 54.000 -0.119 0.000 0.893 184 D CB 0.498 41.247 40.800 -0.086 0.000 1.037 184 D HN 0.461 nan 8.370 nan 0.000 0.477 185 G N 0.372 108.981 108.800 -0.319 0.000 2.175 185 G HA2 -0.233 3.728 3.960 0.002 0.000 0.244 185 G HA3 -0.233 3.728 3.960 0.002 0.000 0.244 185 G C 0.278 175.110 174.900 -0.113 0.000 0.982 185 G CA -0.062 44.802 45.100 -0.393 0.000 0.641 185 G HN 0.157 nan 8.290 nan 0.000 0.527 186 K N 1.262 121.643 120.400 -0.032 0.000 2.237 186 K HA 0.525 4.847 4.320 0.002 0.000 0.283 186 K C 1.494 178.108 176.600 0.024 0.000 1.080 186 K CA 0.522 56.814 56.287 0.008 0.000 0.965 186 K CB 0.850 33.333 32.500 -0.029 0.000 1.098 186 K HN 0.448 nan 8.250 nan 0.000 0.434 187 A N 3.734 126.526 122.820 -0.046 0.000 2.066 187 A HA -0.089 4.233 4.320 0.002 0.000 0.218 187 A C 1.941 179.006 177.584 -0.865 0.000 1.157 187 A CA 0.592 52.306 52.037 -0.537 0.000 0.670 187 A CB -0.322 18.412 19.000 -0.444 0.000 0.804 187 A HN 0.796 nan 8.150 nan 0.000 0.453 188 I N 0.040 120.421 120.570 -0.316 0.000 2.208 188 I HA -0.290 3.881 4.170 0.002 0.000 0.245 188 I C 1.842 177.873 176.117 -0.143 0.000 1.097 188 I CA 1.665 62.908 61.300 -0.095 0.000 1.363 188 I CB -0.194 37.840 38.000 0.058 0.000 1.051 188 I HN 0.298 nan 8.210 nan 0.000 0.413 189 N N 0.410 119.008 118.700 -0.170 0.000 2.223 189 N HA -0.146 4.595 4.740 0.002 0.000 0.185 189 N C 1.834 177.238 175.510 -0.176 0.000 1.016 189 N CA 1.603 54.577 53.050 -0.127 0.000 0.863 189 N CB -0.324 38.098 38.487 -0.109 0.000 0.983 189 N HN 0.319 nan 8.380 nan 0.000 0.429 190 V N 0.840 120.525 119.914 -0.382 0.000 2.358 190 V HA -0.156 3.965 4.120 0.002 0.000 0.246 190 V C 1.845 177.868 176.094 -0.118 0.000 1.047 190 V CA 1.267 63.333 62.300 -0.391 0.000 1.035 190 V CB -0.676 30.714 31.823 -0.722 0.000 0.658 190 V HN 0.066 nan 8.190 nan 0.000 0.452 191 F N -0.124 119.813 119.950 -0.021 0.000 2.259 191 F HA -0.044 4.484 4.527 0.002 0.000 0.298 191 F C 2.273 178.098 175.800 0.042 0.000 1.088 191 F CA 0.520 58.529 58.000 0.014 0.000 1.358 191 F CB -1.360 37.629 39.000 -0.019 0.000 1.040 191 F HN -0.044 nan 8.300 nan 0.000 0.505 192 V N -1.072 118.955 119.914 0.189 0.000 2.283 192 V HA -0.229 3.892 4.120 0.002 0.000 0.243 192 V C 2.575 178.757 176.094 0.147 0.000 1.039 192 V CA 1.955 64.339 62.300 0.140 0.000 1.016 192 V CB -0.886 30.995 31.823 0.096 0.000 0.650 192 V HN 0.406 nan 8.190 nan 0.000 0.449 193 S N -0.150 115.640 115.700 0.150 0.000 2.368 193 S HA -0.195 4.277 4.470 0.002 0.000 0.225 193 S C 2.134 176.924 174.600 0.317 0.000 1.030 193 S CA 1.708 60.041 58.200 0.223 0.000 0.999 193 S CB -0.351 62.961 63.200 0.187 0.000 0.844 193 S HN 0.599 nan 8.310 nan 0.000 0.459 194 A N 1.959 124.998 122.820 0.365 0.000 1.877 194 A HA -0.135 4.186 4.320 0.002 0.000 0.216 194 A C 2.100 179.725 177.584 0.069 0.000 1.186 194 A CA 1.931 54.089 52.037 0.201 0.000 0.620 194 A CB -1.125 18.062 19.000 0.312 0.000 0.822 194 A HN 0.621 nan 8.150 nan 0.000 0.443 195 N N -0.145 118.622 118.700 0.112 0.000 2.120 195 N HA -0.148 4.593 4.740 0.002 0.000 0.188 195 N C 1.853 177.397 175.510 0.056 0.000 1.024 195 N CA 1.506 54.595 53.050 0.065 0.000 0.852 195 N CB -0.405 38.123 38.487 0.067 0.000 1.003 195 N HN 0.505 nan 8.380 nan 0.000 0.424 196 R N -0.269 120.287 120.500 0.094 0.000 2.103 196 R HA -0.130 4.211 4.340 0.002 0.000 0.242 196 R C 2.014 178.318 176.300 0.006 0.000 1.142 196 R CA 1.159 57.321 56.100 0.104 0.000 0.960 196 R CB -0.423 30.056 30.300 0.298 0.000 0.858 196 R HN 0.198 nan 8.270 nan 0.000 0.439 197 L N 0.772 121.992 121.223 -0.005 0.000 2.141 197 L HA -0.073 4.268 4.340 0.002 0.000 0.209 197 L C 1.780 178.575 176.870 -0.126 0.000 1.094 197 L CA 1.531 56.277 54.840 -0.157 0.000 0.763 197 L CB -0.143 41.741 42.059 -0.291 0.000 0.908 197 L HN 0.164 nan 8.230 nan 0.000 0.437 198 I N -1.216 119.315 120.570 -0.064 0.000 2.252 198 I HA -0.312 3.859 4.170 0.002 0.000 0.245 198 I C 2.547 178.637 176.117 -0.045 0.000 1.102 198 I CA 1.397 62.675 61.300 -0.038 0.000 1.385 198 I CB -0.671 37.315 38.000 -0.023 0.000 1.064 198 I HN 0.431 nan 8.210 nan 0.000 0.414 199 H N 1.145 120.140 119.070 -0.125 0.000 2.387 199 H HA -0.177 4.381 4.556 0.002 0.000 0.299 199 H C 2.079 177.304 175.328 -0.173 0.000 1.090 199 H CA 1.478 57.437 56.048 -0.148 0.000 1.332 199 H CB 0.261 29.942 29.762 -0.135 0.000 1.386 199 H HN 0.328 nan 8.280 nan 0.000 0.516 200 Q N 0.021 119.692 119.800 -0.215 0.000 2.079 200 Q HA -0.078 4.263 4.340 0.002 0.000 0.200 200 Q C 2.354 178.348 176.000 -0.010 0.000 0.974 200 Q CA 1.695 57.378 55.803 -0.200 0.000 0.840 200 Q CB -0.561 28.036 28.738 -0.236 0.000 0.898 200 Q HN 0.541 nan 8.270 nan 0.000 0.430 201 T N 1.741 116.347 114.554 0.086 0.000 2.720 201 T HA -0.111 4.240 4.350 0.002 0.000 0.268 201 T C 1.595 176.211 174.700 -0.140 0.000 1.037 201 T CA 1.324 63.466 62.100 0.070 0.000 1.144 201 T CB -0.192 68.732 68.868 0.094 0.000 0.864 201 T HN 0.222 nan 8.240 nan 0.000 0.444 202 N N 1.130 119.655 118.700 -0.292 0.000 2.166 202 N HA 0.039 4.780 4.740 0.002 0.000 0.186 202 N C 1.857 177.113 175.510 -0.422 0.000 1.019 202 N CA 0.728 53.433 53.050 -0.575 0.000 0.856 202 N CB -0.482 37.545 38.487 -0.767 0.000 0.993 202 N HN 0.361 nan 8.380 nan 0.000 0.426 203 L N 0.619 121.641 121.223 -0.334 0.000 1.994 203 L HA -0.115 4.226 4.340 0.002 0.000 0.208 203 L C 2.145 178.966 176.870 -0.082 0.000 1.071 203 L CA 0.884 55.594 54.840 -0.217 0.000 0.745 203 L CB -0.436 41.470 42.059 -0.254 0.000 0.892 203 L HN 0.089 nan 8.230 nan 0.000 0.431 204 I N -0.145 120.395 120.570 -0.051 0.000 2.118 204 I HA -0.380 3.791 4.170 0.002 0.000 0.241 204 I C 2.494 178.722 176.117 0.185 0.000 1.070 204 I CA 1.636 62.958 61.300 0.037 0.000 1.327 204 I CB -0.434 37.586 38.000 0.033 0.000 1.034 204 I HN 0.210 nan 8.210 nan 0.000 0.405 205 L N -0.116 121.195 121.223 0.145 0.000 2.042 205 L HA -0.276 4.065 4.340 0.002 0.000 0.210 205 L C 2.714 179.743 176.870 0.265 0.000 1.076 205 L CA 1.559 56.535 54.840 0.225 0.000 0.749 205 L CB -0.626 41.485 42.059 0.086 0.000 0.893 205 L HN 0.377 nan 8.230 nan 0.000 0.432 206 Q N -0.593 119.323 119.800 0.193 0.000 2.230 206 Q HA -0.149 4.192 4.340 0.002 0.000 0.202 206 Q C 1.966 178.042 176.000 0.127 0.000 0.963 206 Q CA 1.658 57.589 55.803 0.214 0.000 0.866 206 Q CB 0.139 29.014 28.738 0.229 0.000 0.931 206 Q HN 0.494 nan 8.270 nan 0.000 0.452 207 T N 0.121 114.717 114.554 0.070 0.000 2.995 207 T HA -0.056 4.295 4.350 0.002 0.000 0.269 207 T C 1.061 175.727 174.700 -0.057 0.000 1.091 207 T CA 0.618 62.705 62.100 -0.022 0.000 1.128 207 T CB -0.190 68.622 68.868 -0.093 0.000 0.891 207 T HN 0.206 nan 8.240 nan 0.000 0.492 208 F N 1.415 121.407 119.950 0.071 0.000 2.407 208 F HA 0.157 4.687 4.527 0.005 0.000 0.299 208 F C 2.167 177.979 175.800 0.020 0.000 1.097 208 F CA 0.635 58.677 58.000 0.070 0.000 1.422 208 F CB -0.086 38.976 39.000 0.103 0.000 1.067 208 F HN 0.070 nan 8.300 nan 0.000 0.539 209 K N -1.040 119.472 120.400 0.186 0.000 2.108 209 K HA 0.030 4.352 4.320 0.002 0.000 0.204 209 K C 1.384 178.017 176.600 0.055 0.000 1.036 209 K CA 0.762 57.107 56.287 0.097 0.000 0.965 209 K CB -0.483 32.072 32.500 0.091 0.000 0.804 209 K HN -0.035 nan 8.250 nan 0.000 0.454 210 T N 0.000 114.585 114.554 0.052 0.000 3.816 210 T HA 0.000 4.351 4.350 0.002 0.000 0.228 210 T CA 0.000 62.118 62.100 0.030 0.000 1.349 210 T CB 0.000 68.888 68.868 0.033 0.000 0.612 210 T HN 0.000 nan 8.240 nan 0.000 0.658