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 2bz5_1_B 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 YPITLFVEKE 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 0.000 176.623 176.600 0.038 0.000 1.382 16 E CA 0.000 56.416 56.400 0.026 0.000 0.976 16 E CB 0.000 29.706 29.700 0.011 0.000 0.812 17 V N 2.729 122.651 119.914 0.013 0.000 2.370 17 V HA 0.454 4.574 4.120 0.002 0.000 0.279 17 V C -0.676 175.399 176.094 -0.033 0.000 1.029 17 V CA -0.311 61.996 62.300 0.012 0.000 0.870 17 V CB 1.152 32.972 31.823 -0.006 0.000 0.984 17 V HN 0.280 nan 8.190 nan 0.000 0.451 18 E N 2.472 122.664 120.200 -0.013 0.000 2.216 18 E HA 0.506 4.857 4.350 0.002 0.000 0.279 18 E C -0.581 175.866 176.600 -0.256 0.000 0.997 18 E CA -0.427 55.871 56.400 -0.169 0.000 0.817 18 E CB 1.643 31.265 29.700 -0.130 0.000 1.096 18 E HN 0.648 nan 8.360 nan 0.000 0.393 19 T N 3.163 117.439 114.554 -0.464 0.000 2.797 19 T HA 0.478 4.829 4.350 0.002 0.000 0.279 19 T C -0.892 173.369 174.700 -0.731 0.000 0.991 19 T CA -0.534 61.296 62.100 -0.450 0.000 0.979 19 T CB 0.275 68.965 68.868 -0.296 0.000 0.943 19 T HN 0.192 nan 8.240 nan 0.000 0.444 20 F N 1.207 120.706 119.950 -0.752 0.000 2.546 20 F HA 0.697 5.225 4.527 0.000 0.000 0.320 20 F C 0.499 175.845 175.800 -0.758 0.000 1.076 20 F CA -1.371 56.125 58.000 -0.839 0.000 0.928 20 F CB 1.253 39.469 39.000 -1.308 0.000 1.189 20 F HN 0.602 nan 8.300 nan 0.000 0.465 21 A N 2.110 124.797 122.820 -0.222 0.000 2.363 21 A HA 0.549 4.870 4.320 0.002 0.000 0.270 21 A C -0.793 176.833 177.584 0.070 0.000 1.121 21 A CA -0.325 51.662 52.037 -0.083 0.000 0.800 21 A CB -0.169 18.835 19.000 0.007 0.000 1.052 21 A HN 0.514 nan 8.150 nan 0.000 0.493 22 F N 1.163 121.277 119.950 0.273 0.000 2.518 22 F HA 0.106 4.633 4.527 0.000 0.000 0.359 22 F C 1.472 177.384 175.800 0.186 0.000 1.118 22 F CA 0.688 58.887 58.000 0.333 0.000 1.287 22 F CB 0.510 39.654 39.000 0.240 0.000 1.132 22 F HN 0.632 nan 8.300 nan 0.000 0.587 23 Q N 1.477 121.508 119.800 0.384 0.000 2.369 23 Q HA 0.045 4.386 4.340 0.002 0.000 0.295 23 Q C 1.214 177.311 176.000 0.162 0.000 1.075 23 Q CA 0.279 56.209 55.803 0.212 0.000 0.941 23 Q CB 0.630 29.461 28.738 0.156 0.000 1.260 23 Q HN 0.883 nan 8.270 nan 0.000 0.417 24 A N 3.089 125.968 122.820 0.099 0.000 1.908 24 A HA -0.273 4.047 4.320 0.002 0.000 0.218 24 A C 1.693 179.284 177.584 0.012 0.000 1.181 24 A CA 2.040 54.111 52.037 0.057 0.000 0.627 24 A CB -0.367 18.655 19.000 0.037 0.000 0.818 24 A HN 0.853 nan 8.150 nan 0.000 0.445 25 E N -0.163 120.038 120.200 0.001 0.000 2.085 25 E HA -0.167 4.184 4.350 0.002 0.000 0.194 25 E C 1.705 178.241 176.600 -0.106 0.000 0.994 25 E CA 1.475 57.850 56.400 -0.041 0.000 0.801 25 E CB -0.389 29.296 29.700 -0.026 0.000 0.743 25 E HN 0.716 nan 8.360 nan 0.000 0.453 26 I N 0.495 120.994 120.570 -0.118 0.000 2.353 26 I HA -0.200 3.971 4.170 0.002 0.000 0.248 26 I C 2.232 178.121 176.117 -0.381 0.000 1.119 26 I CA 1.042 62.150 61.300 -0.319 0.000 1.417 26 I CB -0.267 37.565 38.000 -0.280 0.000 1.078 26 I HN 0.082 nan 8.210 nan 0.000 0.421 27 A N -0.008 122.703 122.820 -0.181 0.000 1.933 27 A HA -0.260 4.061 4.320 0.002 0.000 0.218 27 A C 2.275 179.768 177.584 -0.151 0.000 1.175 27 A CA 1.623 53.568 52.037 -0.154 0.000 0.628 27 A CB -0.590 18.439 19.000 0.047 0.000 0.814 27 A HN 0.464 nan 8.150 nan 0.000 0.444 28 Q N -1.133 118.598 119.800 -0.115 0.000 2.050 28 Q HA -0.140 4.201 4.340 0.002 0.000 0.202 28 Q C 2.103 178.024 176.000 -0.132 0.000 0.980 28 Q CA 1.469 57.211 55.803 -0.102 0.000 0.840 28 Q CB -0.337 28.355 28.738 -0.076 0.000 0.898 28 Q HN 0.602 nan 8.270 nan 0.000 0.424 29 L N 0.266 121.384 121.223 -0.175 0.000 2.046 29 L HA -0.181 4.160 4.340 0.002 0.000 0.208 29 L C 2.049 178.814 176.870 -0.176 0.000 1.077 29 L CA 1.766 56.510 54.840 -0.160 0.000 0.747 29 L CB -0.296 41.628 42.059 -0.225 0.000 0.896 29 L HN 0.249 nan 8.230 nan 0.000 0.432 30 M N -0.631 118.795 119.600 -0.289 0.000 2.080 30 M HA -0.190 4.291 4.480 0.002 0.000 0.260 30 M C 2.530 178.734 176.300 -0.160 0.000 1.068 30 M CA 2.135 57.268 55.300 -0.278 0.000 1.109 30 M CB -0.880 31.432 32.600 -0.480 0.000 1.342 30 M HN 0.551 nan 8.290 nan 0.000 0.405 31 S N 0.758 116.379 115.700 -0.131 0.000 2.368 31 S HA -0.145 4.326 4.470 0.002 0.000 0.225 31 S C 1.997 176.572 174.600 -0.042 0.000 1.030 31 S CA 1.573 59.732 58.200 -0.068 0.000 0.999 31 S CB -0.861 62.307 63.200 -0.053 0.000 0.844 31 S HN 0.450 nan 8.310 nan 0.000 0.459 32 L N 0.381 121.571 121.223 -0.055 0.000 2.012 32 L HA -0.084 4.257 4.340 0.002 0.000 0.210 32 L C 2.210 179.072 176.870 -0.013 0.000 1.073 32 L CA 1.421 56.236 54.840 -0.041 0.000 0.748 32 L CB -0.211 41.806 42.059 -0.070 0.000 0.891 32 L HN 0.497 nan 8.230 nan 0.000 0.431 33 I N -0.234 120.335 120.570 -0.002 0.000 2.226 33 I HA -0.327 3.844 4.170 0.002 0.000 0.245 33 I C 2.327 178.472 176.117 0.047 0.000 1.100 33 I CA 1.516 62.836 61.300 0.032 0.000 1.374 33 I CB -0.201 37.837 38.000 0.064 0.000 1.057 33 I HN 0.258 nan 8.210 nan 0.000 0.413 34 I N 0.568 121.161 120.570 0.038 0.000 2.394 34 I HA -0.240 3.931 4.170 0.002 0.000 0.251 34 I C 1.662 177.811 176.117 0.055 0.000 1.136 34 I CA 1.246 62.580 61.300 0.056 0.000 1.425 34 I CB -0.367 37.658 38.000 0.043 0.000 1.079 34 I HN 0.353 nan 8.210 nan 0.000 0.425 35 N N -0.377 118.349 118.700 0.044 0.000 2.294 35 N HA 0.056 4.797 4.740 0.002 0.000 0.186 35 N C 0.374 175.934 175.510 0.083 0.000 1.107 35 N CA 0.273 53.357 53.050 0.057 0.000 0.884 35 N CB 0.459 38.968 38.487 0.037 0.000 1.030 35 N HN 0.137 nan 8.380 nan 0.000 0.482 36 T N 1.672 116.271 114.554 0.075 0.000 2.851 36 T HA 0.098 4.449 4.350 0.002 0.000 0.298 36 T C -0.152 174.649 174.700 0.168 0.000 0.977 36 T CA -0.298 61.867 62.100 0.108 0.000 1.126 36 T CB 0.393 69.295 68.868 0.056 0.000 0.916 36 T HN -0.003 nan 8.240 nan 0.000 0.529 37 F N 5.158 125.161 119.950 0.088 0.000 2.533 37 F HA 0.329 4.857 4.527 0.001 0.000 0.378 37 F C -0.505 175.405 175.800 0.184 0.000 1.070 37 F CA -0.427 57.636 58.000 0.104 0.000 1.172 37 F CB -0.093 38.947 39.000 0.066 0.000 1.085 37 F HN 0.552 nan 8.300 nan 0.000 0.552 38 Y N 4.725 124.698 120.300 -0.546 0.000 2.274 38 Y HA 0.211 4.763 4.550 0.003 0.000 0.323 38 Y C 0.091 175.762 175.900 -0.382 0.000 1.171 38 Y CA -0.665 57.241 58.100 -0.324 0.000 1.163 38 Y CB 1.111 39.507 38.460 -0.106 0.000 1.183 38 Y HN 0.487 nan 8.280 nan 0.000 0.424 39 S N 2.882 118.126 115.700 -0.760 0.000 2.461 39 S HA -0.084 4.387 4.470 0.002 0.000 0.228 39 S C 0.991 175.357 174.600 -0.390 0.000 1.005 39 S CA 0.513 58.406 58.200 -0.512 0.000 0.942 39 S CB -0.152 62.843 63.200 -0.341 0.000 0.776 39 S HN 0.753 nan 8.310 nan 0.000 0.514 40 N N 1.654 119.945 118.700 -0.682 0.000 3.210 40 N HA 0.059 4.800 4.740 0.002 0.000 0.314 40 N C 0.701 176.178 175.510 -0.055 0.000 1.291 40 N CA -0.056 52.780 53.050 -0.357 0.000 1.202 40 N CB 0.024 38.256 38.487 -0.425 0.000 1.475 40 N HN 0.311 nan 8.380 nan 0.000 0.554 41 K N 0.402 120.819 120.400 0.028 0.000 2.283 41 K HA -0.162 4.159 4.320 0.002 0.000 0.202 41 K C 1.683 178.375 176.600 0.153 0.000 1.048 41 K CA 0.993 57.360 56.287 0.133 0.000 0.948 41 K CB 0.113 32.674 32.500 0.102 0.000 0.742 41 K HN 0.562 nan 8.250 nan 0.000 0.458 42 E N 1.614 121.897 120.200 0.139 0.000 2.331 42 E HA -0.217 4.134 4.350 0.002 0.000 0.199 42 E C 1.715 178.177 176.600 -0.230 0.000 1.008 42 E CA 1.221 57.643 56.400 0.037 0.000 0.843 42 E CB -0.679 29.135 29.700 0.189 0.000 0.761 42 E HN 0.473 nan 8.360 nan 0.000 0.507 43 I N -0.011 120.454 120.570 -0.174 0.000 2.700 43 I HA -0.130 4.041 4.170 0.002 0.000 0.261 43 I C 2.288 178.245 176.117 -0.267 0.000 1.219 43 I CA 0.774 61.886 61.300 -0.313 0.000 1.463 43 I CB -1.024 36.862 38.000 -0.190 0.000 1.092 43 I HN 0.169 nan 8.210 nan 0.000 0.452 44 F N 0.989 120.813 119.950 -0.210 0.000 2.147 44 F HA -0.223 4.304 4.527 0.001 0.000 0.301 44 F C 1.952 177.630 175.800 -0.203 0.000 1.084 44 F CA 1.698 59.568 58.000 -0.217 0.000 1.268 44 F CB -1.168 37.669 39.000 -0.273 0.000 1.009 44 F HN 0.208 nan 8.300 nan 0.000 0.486 45 L N 1.710 122.113 121.223 -1.367 0.000 2.044 45 L HA -0.051 4.290 4.340 0.002 0.000 0.205 45 L C 2.939 179.542 176.870 -0.445 0.000 1.075 45 L CA 2.158 56.370 54.840 -1.046 0.000 0.747 45 L CB -0.959 40.428 42.059 -1.119 0.000 0.903 45 L HN 0.366 nan 8.230 nan 0.000 0.435 46 R N -0.844 119.433 120.500 -0.373 0.000 2.127 46 R HA -0.170 4.171 4.340 0.002 0.000 0.238 46 R C 1.728 177.938 176.300 -0.150 0.000 1.134 46 R CA 1.586 57.568 56.100 -0.197 0.000 0.975 46 R CB -0.547 29.655 30.300 -0.164 0.000 0.865 46 R HN 0.341 nan 8.270 nan 0.000 0.447 47 E N 1.159 121.259 120.200 -0.166 0.000 2.106 47 E HA -0.111 4.240 4.350 0.002 0.000 0.192 47 E C 2.170 178.727 176.600 -0.072 0.000 0.984 47 E CA 1.063 57.403 56.400 -0.100 0.000 0.806 47 E CB -0.180 29.470 29.700 -0.084 0.000 0.750 47 E HN 0.457 nan 8.360 nan 0.000 0.458 48 L N 0.249 121.421 121.223 -0.085 0.000 2.072 48 L HA -0.071 4.270 4.340 0.002 0.000 0.205 48 L C 2.532 179.372 176.870 -0.051 0.000 1.079 48 L CA 0.706 55.518 54.840 -0.047 0.000 0.752 48 L CB -0.388 41.653 42.059 -0.030 0.000 0.906 48 L HN 0.065 nan 8.230 nan 0.000 0.436 49 I N -0.565 119.960 120.570 -0.074 0.000 2.208 49 I HA -0.332 3.839 4.170 0.002 0.000 0.245 49 I C 2.873 178.976 176.117 -0.023 0.000 1.097 49 I CA 1.590 62.861 61.300 -0.048 0.000 1.363 49 I CB -0.296 37.670 38.000 -0.057 0.000 1.051 49 I HN 0.266 nan 8.210 nan 0.000 0.413 50 S N 1.092 116.774 115.700 -0.030 0.000 2.368 50 S HA -0.171 4.300 4.470 0.002 0.000 0.224 50 S C 1.851 176.440 174.600 -0.018 0.000 1.029 50 S CA 1.611 59.802 58.200 -0.014 0.000 0.988 50 S CB -0.284 62.901 63.200 -0.025 0.000 0.838 50 S HN 0.384 nan 8.310 nan 0.000 0.462 51 N N 1.584 120.266 118.700 -0.030 0.000 2.104 51 N HA -0.032 4.708 4.740 0.002 0.000 0.190 51 N C 1.964 177.445 175.510 -0.049 0.000 1.024 51 N CA 1.625 54.652 53.050 -0.039 0.000 0.853 51 N CB -0.903 37.562 38.487 -0.036 0.000 1.008 51 N HN 0.387 nan 8.380 nan 0.000 0.424 52 S N -0.096 115.576 115.700 -0.048 0.000 2.356 52 S HA -0.123 4.348 4.470 0.002 0.000 0.223 52 S C 2.089 176.632 174.600 -0.095 0.000 1.032 52 S CA 1.181 59.339 58.200 -0.069 0.000 1.005 52 S CB -0.471 62.697 63.200 -0.054 0.000 0.867 52 S HN 0.402 nan 8.310 nan 0.000 0.449 53 S N 1.374 117.056 115.700 -0.030 0.000 2.359 53 S HA -0.189 4.282 4.470 0.002 0.000 0.224 53 S C 1.487 176.097 174.600 0.017 0.000 1.035 53 S CA 1.637 59.861 58.200 0.041 0.000 1.018 53 S CB -0.636 62.653 63.200 0.148 0.000 0.876 53 S HN 0.403 nan 8.310 nan 0.000 0.448 54 D N 1.331 121.731 120.400 0.001 0.000 2.123 54 D HA -0.027 4.614 4.640 0.002 0.000 0.196 54 D C 2.194 178.472 176.300 -0.037 0.000 0.992 54 D CA 1.394 55.389 54.000 -0.008 0.000 0.833 54 D CB -0.692 40.094 40.800 -0.023 0.000 0.954 54 D HN 0.499 nan 8.370 nan 0.000 0.455 55 A N 0.242 123.019 122.820 -0.071 0.000 1.969 55 A HA -0.079 4.242 4.320 0.002 0.000 0.218 55 A C 2.340 179.847 177.584 -0.128 0.000 1.169 55 A CA 0.789 52.775 52.037 -0.084 0.000 0.635 55 A CB -0.631 18.314 19.000 -0.092 0.000 0.810 55 A HN 0.197 nan 8.150 nan 0.000 0.445 56 L N -0.562 120.520 121.223 -0.235 0.000 2.056 56 L HA -0.159 4.182 4.340 0.002 0.000 0.207 56 L C 2.075 178.836 176.870 -0.182 0.000 1.078 56 L CA 1.249 55.843 54.840 -0.411 0.000 0.749 56 L CB -0.640 40.761 42.059 -1.097 0.000 0.901 56 L HN 0.248 nan 8.230 nan 0.000 0.433 57 D N 0.293 120.688 120.400 -0.008 0.000 2.149 57 D HA -0.229 4.411 4.640 0.002 0.000 0.194 57 D C 2.167 178.526 176.300 0.098 0.000 1.001 57 D CA 1.377 55.460 54.000 0.138 0.000 0.849 57 D CB -0.057 40.811 40.800 0.113 0.000 0.939 57 D HN 0.113 nan 8.370 nan 0.000 0.449 58 K N -0.070 120.354 120.400 0.040 0.000 2.026 58 K HA -0.073 4.248 4.320 0.002 0.000 0.208 58 K C 1.996 178.638 176.600 0.071 0.000 1.048 58 K CA 0.381 56.705 56.287 0.061 0.000 0.929 58 K CB -0.375 32.138 32.500 0.020 0.000 0.713 58 K HN 0.041 nan 8.250 nan 0.000 0.439 59 I N 0.729 121.302 120.570 0.004 0.000 2.315 59 I HA -0.176 3.995 4.170 0.002 0.000 0.248 59 I C 2.095 178.221 176.117 0.015 0.000 1.117 59 I CA 1.266 62.553 61.300 -0.021 0.000 1.404 59 I CB -0.224 37.727 38.000 -0.083 0.000 1.071 59 I HN 0.024 nan 8.210 nan 0.000 0.419 60 R N -0.393 120.138 120.500 0.052 0.000 2.080 60 R HA -0.281 4.060 4.340 0.002 0.000 0.236 60 R C 2.351 178.711 176.300 0.100 0.000 1.137 60 R CA 2.171 58.323 56.100 0.088 0.000 0.943 60 R CB -1.254 29.145 30.300 0.165 0.000 0.846 60 R HN 0.445 nan 8.270 nan 0.000 0.431 61 Y N 1.542 121.853 120.300 0.019 0.000 2.081 61 Y HA -0.235 4.316 4.550 0.002 0.000 0.280 61 Y C 1.927 177.829 175.900 0.003 0.000 1.163 61 Y CA 2.401 60.509 58.100 0.013 0.000 1.135 61 Y CB -0.273 38.195 38.460 0.014 0.000 0.970 61 Y HN 0.273 nan 8.280 nan 0.000 0.498 62 E N -0.691 119.508 120.200 -0.001 0.000 2.097 62 E HA -0.238 4.113 4.350 0.002 0.000 0.196 62 E C 2.283 178.812 176.600 -0.118 0.000 1.000 62 E CA 1.728 58.083 56.400 -0.076 0.000 0.804 62 E CB -0.357 29.340 29.700 -0.005 0.000 0.740 62 E HN 0.585 nan 8.360 nan 0.000 0.454 63 S N 0.727 116.378 115.700 -0.081 0.000 2.474 63 S HA -0.055 4.416 4.470 0.002 0.000 0.235 63 S C 2.022 176.568 174.600 -0.090 0.000 0.997 63 S CA 0.408 58.566 58.200 -0.070 0.000 0.949 63 S CB -0.347 62.827 63.200 -0.042 0.000 0.766 63 S HN 0.175 nan 8.310 nan 0.000 0.517 64 L N 1.699 122.838 121.223 -0.141 0.000 2.141 64 L HA -0.032 4.309 4.340 0.002 0.000 0.209 64 L C 2.744 179.526 176.870 -0.148 0.000 1.094 64 L CA 1.589 56.340 54.840 -0.149 0.000 0.763 64 L CB -0.927 41.002 42.059 -0.217 0.000 0.908 64 L HN 0.629 nan 8.230 nan 0.000 0.437 65 T N -5.652 108.795 114.554 -0.177 0.000 3.054 65 T HA 0.084 4.435 4.350 0.002 0.000 0.255 65 T C 0.191 174.840 174.700 -0.086 0.000 1.035 65 T CA -0.281 61.743 62.100 -0.126 0.000 0.941 65 T CB 0.240 69.023 68.868 -0.141 0.000 1.026 65 T HN 0.030 nan 8.240 nan 0.000 0.533 66 D N 1.064 121.415 120.400 -0.081 0.000 2.411 66 D HA 0.332 4.973 4.640 0.002 0.000 0.239 66 D C -2.388 173.883 176.300 -0.049 0.000 1.307 66 D CA -2.018 51.949 54.000 -0.055 0.000 0.930 66 D CB 1.801 42.573 40.800 -0.046 0.000 1.395 66 D HN -0.151 nan 8.370 nan 0.000 0.536 67 P HA -0.195 nan 4.420 nan 0.000 0.217 67 P C 1.436 178.716 177.300 -0.032 0.000 1.148 67 P CA 1.336 64.415 63.100 -0.035 0.000 0.834 67 P CB 0.214 31.897 31.700 -0.028 0.000 0.783 68 S N -1.118 114.564 115.700 -0.030 0.000 2.474 68 S HA -0.101 4.370 4.470 0.002 0.000 0.235 68 S C 1.763 176.344 174.600 -0.032 0.000 0.997 68 S CA 0.692 58.876 58.200 -0.026 0.000 0.949 68 S CB -0.815 62.373 63.200 -0.020 0.000 0.766 68 S HN 0.051 nan 8.310 nan 0.000 0.517 69 K N 1.274 121.650 120.400 -0.040 0.000 2.286 69 K HA 0.040 4.361 4.320 0.002 0.000 0.203 69 K C 1.481 178.047 176.600 -0.058 0.000 1.045 69 K CA 0.881 57.136 56.287 -0.052 0.000 0.935 69 K CB -0.527 31.939 32.500 -0.057 0.000 0.737 69 K HN 0.517 nan 8.250 nan 0.000 0.460 70 L N 0.640 121.835 121.223 -0.047 0.000 2.628 70 L HA 0.024 4.365 4.340 0.002 0.000 0.229 70 L C 0.977 177.824 176.870 -0.039 0.000 1.137 70 L CA -0.176 54.636 54.840 -0.047 0.000 0.909 70 L CB -0.015 42.019 42.059 -0.041 0.000 1.137 70 L HN -0.082 nan 8.230 nan 0.000 0.470 71 D N 0.408 120.788 120.400 -0.034 0.000 2.182 71 D HA -0.157 4.484 4.640 0.002 0.000 0.201 71 D C 2.105 178.389 176.300 -0.027 0.000 0.986 71 D CA 1.633 55.618 54.000 -0.026 0.000 0.847 71 D CB 0.055 40.843 40.800 -0.020 0.000 0.942 71 D HN 0.334 nan 8.370 nan 0.000 0.467 72 S N -0.680 114.999 115.700 -0.036 0.000 2.660 72 S HA 0.363 4.834 4.470 0.002 0.000 0.223 72 S C 0.974 175.550 174.600 -0.040 0.000 0.963 72 S CA 0.151 58.330 58.200 -0.036 0.000 0.932 72 S CB 0.257 63.430 63.200 -0.044 0.000 0.775 72 S HN 0.303 nan 8.310 nan 0.000 0.531 73 G N 0.519 109.293 108.800 -0.044 0.000 2.542 73 G HA2 0.073 4.034 3.960 0.002 0.000 0.391 73 G HA3 0.073 4.034 3.960 0.002 0.000 0.391 73 G C -0.230 174.631 174.900 -0.065 0.000 1.551 73 G CA -0.817 44.253 45.100 -0.051 0.000 0.946 73 G HN 0.073 nan 8.290 nan 0.000 0.662 74 K N -0.013 120.353 120.400 -0.056 0.000 2.262 74 K HA 0.071 4.392 4.320 0.002 0.000 0.200 74 K C 0.825 177.381 176.600 -0.073 0.000 1.049 74 K CA 0.625 56.881 56.287 -0.052 0.000 0.979 74 K CB 0.222 32.705 32.500 -0.029 0.000 0.773 74 K HN 0.644 nan 8.250 nan 0.000 0.474 75 E N 1.181 121.310 120.200 -0.118 0.000 2.316 75 E HA 0.146 4.497 4.350 0.002 0.000 0.275 75 E C -0.806 175.612 176.600 -0.303 0.000 1.029 75 E CA 0.040 56.331 56.400 -0.182 0.000 0.871 75 E CB 0.934 30.495 29.700 -0.232 0.000 1.022 75 E HN 0.058 nan 8.360 nan 0.000 0.418 76 L N 5.527 126.644 121.223 -0.177 0.000 2.324 76 L HA 0.433 4.774 4.340 0.002 0.000 0.274 76 L C -0.207 176.657 176.870 -0.011 0.000 1.012 76 L CA -0.452 54.300 54.840 -0.146 0.000 0.859 76 L CB -0.059 42.008 42.059 0.013 0.000 1.224 76 L HN 0.708 nan 8.230 nan 0.000 0.429 77 H N 2.197 121.263 119.070 -0.007 0.000 2.948 77 H HA 0.659 5.216 4.556 0.001 0.000 0.315 77 H C -1.520 173.804 175.328 -0.007 0.000 1.360 77 H CA -1.161 54.916 56.048 0.049 0.000 1.125 77 H CB 2.104 31.911 29.762 0.075 0.000 1.844 77 H HN 0.267 nan 8.280 nan 0.000 0.529 78 I N 1.341 122.045 120.570 0.222 0.000 2.498 78 I HA 0.266 4.437 4.170 0.002 0.000 0.290 78 I C -0.911 175.173 176.117 -0.053 0.000 1.032 78 I CA -0.494 60.845 61.300 0.065 0.000 1.073 78 I CB 2.046 40.071 38.000 0.042 0.000 1.251 78 I HN 0.522 nan 8.210 nan 0.000 0.426 79 N N 6.402 125.026 118.700 -0.126 0.000 2.321 79 N HA 0.650 5.391 4.740 0.002 0.000 0.299 79 N C -1.425 173.921 175.510 -0.273 0.000 1.048 79 N CA -0.751 52.164 53.050 -0.225 0.000 0.836 79 N CB 2.239 40.488 38.487 -0.396 0.000 1.269 79 N HN 0.333 nan 8.380 nan 0.000 0.486 80 L N 3.226 124.299 121.223 -0.249 0.000 2.305 80 L HA 0.563 4.904 4.340 0.002 0.000 0.284 80 L C -0.681 176.010 176.870 -0.299 0.000 1.013 80 L CA -0.576 54.143 54.840 -0.202 0.000 0.819 80 L CB 1.200 43.214 42.059 -0.075 0.000 1.227 80 L HN 0.453 nan 8.230 nan 0.000 0.417 81 I N 5.264 125.650 120.570 -0.307 0.000 2.464 81 I HA 0.310 4.481 4.170 0.002 0.000 0.277 81 I C -2.320 173.738 176.117 -0.097 0.000 1.040 81 I CA -1.714 59.412 61.300 -0.289 0.000 1.153 81 I CB 1.636 39.373 38.000 -0.438 0.000 1.274 81 I HN 0.322 nan 8.210 nan 0.000 0.469 82 P HA 0.190 nan 4.420 nan 0.000 0.284 82 P C -0.998 176.314 177.300 0.021 0.000 1.253 82 P CA -0.439 62.669 63.100 0.013 0.000 0.800 82 P CB 1.494 33.218 31.700 0.041 0.000 0.961 83 N N 2.514 121.222 118.700 0.013 0.000 2.577 83 N HA 0.105 4.846 4.740 0.002 0.000 0.275 83 N C 0.531 176.053 175.510 0.020 0.000 1.091 83 N CA -0.330 52.732 53.050 0.020 0.000 0.843 83 N CB 1.121 39.615 38.487 0.013 0.000 1.295 83 N HN 0.184 nan 8.380 nan 0.000 0.530 84 K N 1.788 122.203 120.400 0.024 0.000 2.217 84 K HA -0.062 4.259 4.320 0.002 0.000 0.202 84 K C 1.002 177.615 176.600 0.023 0.000 1.051 84 K CA 1.011 57.311 56.287 0.022 0.000 0.952 84 K CB 0.441 32.953 32.500 0.019 0.000 0.736 84 K HN 0.485 nan 8.250 nan 0.000 0.453 85 Q N 0.939 120.754 119.800 0.025 0.000 2.050 85 Q HA -0.145 4.196 4.340 0.002 0.000 0.202 85 Q C 1.296 177.315 176.000 0.031 0.000 0.980 85 Q CA 1.613 57.431 55.803 0.026 0.000 0.840 85 Q CB 0.018 28.772 28.738 0.027 0.000 0.898 85 Q HN 0.224 nan 8.270 nan 0.000 0.424 86 D N -0.747 119.673 120.400 0.034 0.000 2.354 86 D HA 0.033 4.674 4.640 0.002 0.000 0.209 86 D C -0.156 176.174 176.300 0.050 0.000 1.015 86 D CA 0.088 54.116 54.000 0.047 0.000 0.867 86 D CB 0.161 40.989 40.800 0.047 0.000 0.933 86 D HN 0.102 nan 8.370 nan 0.000 0.520 87 R N 0.981 121.500 120.500 0.032 0.000 3.264 87 R HA -0.156 4.185 4.340 0.002 0.000 0.251 87 R C -0.869 175.436 176.300 0.008 0.000 0.971 87 R CA 0.889 57.006 56.100 0.027 0.000 0.658 87 R CB -2.135 28.188 30.300 0.038 0.000 1.095 87 R HN 0.341 nan 8.270 nan 0.000 0.443 88 T N -1.986 112.554 114.554 -0.024 0.000 2.907 88 T HA 0.664 5.015 4.350 0.002 0.000 0.292 88 T C -0.480 174.181 174.700 -0.066 0.000 1.043 88 T CA -1.129 60.911 62.100 -0.100 0.000 1.003 88 T CB 2.386 71.150 68.868 -0.173 0.000 1.084 88 T HN 0.160 nan 8.240 nan 0.000 0.483 89 L N 1.733 122.907 121.223 -0.082 0.000 2.349 89 L HA 0.690 5.030 4.340 0.002 0.000 0.278 89 L C -0.671 176.154 176.870 -0.074 0.000 0.996 89 L CA -0.059 54.758 54.840 -0.039 0.000 0.825 89 L CB 1.969 44.053 42.059 0.041 0.000 1.243 89 L HN 0.946 nan 8.230 nan 0.000 0.412 90 T N 6.163 120.661 114.554 -0.092 0.000 2.797 90 T HA 0.632 4.983 4.350 0.002 0.000 0.279 90 T C -0.488 174.142 174.700 -0.116 0.000 0.991 90 T CA -0.082 61.953 62.100 -0.107 0.000 0.979 90 T CB 0.936 69.729 68.868 -0.126 0.000 0.943 90 T HN 0.326 nan 8.240 nan 0.000 0.444 91 I N 3.636 124.158 120.570 -0.081 0.000 2.330 91 I HA 0.381 4.551 4.170 0.002 0.000 0.289 91 I C -0.280 175.790 176.117 -0.079 0.000 1.001 91 I CA -0.530 60.721 61.300 -0.082 0.000 1.193 91 I CB 1.390 39.364 38.000 -0.043 0.000 1.345 91 I HN 0.310 nan 8.210 nan 0.000 0.461 92 V N 5.729 125.580 119.914 -0.105 0.000 2.459 92 V HA 0.614 4.735 4.120 0.002 0.000 0.295 92 V C -0.575 175.505 176.094 -0.023 0.000 1.029 92 V CA -0.587 61.671 62.300 -0.070 0.000 0.874 92 V CB 1.736 33.499 31.823 -0.101 0.000 0.985 92 V HN 0.878 nan 8.190 nan 0.000 0.438 93 D N 1.262 121.659 120.400 -0.005 0.000 2.523 93 D HA 0.514 5.155 4.640 0.002 0.000 0.236 93 D C 0.110 176.410 176.300 -0.001 0.000 1.094 93 D CA -0.452 53.557 54.000 0.016 0.000 0.942 93 D CB 1.999 42.772 40.800 -0.046 0.000 1.447 93 D HN 0.497 nan 8.370 nan 0.000 0.479 94 T N -1.665 112.866 114.554 -0.038 0.000 3.242 94 T HA 0.523 4.874 4.350 0.002 0.000 0.253 94 T C 0.921 175.534 174.700 -0.144 0.000 0.946 94 T CA -0.529 61.510 62.100 -0.103 0.000 0.944 94 T CB -0.336 68.415 68.868 -0.195 0.000 1.122 94 T HN 0.552 nan 8.240 nan 0.000 0.546 95 G N 0.816 109.535 108.800 -0.136 0.000 2.529 95 G HA2 0.389 4.350 3.960 0.002 0.000 0.277 95 G HA3 0.389 4.350 3.960 0.002 0.000 0.277 95 G C 0.876 175.703 174.900 -0.123 0.000 1.383 95 G CA -0.682 44.328 45.100 -0.150 0.000 1.050 95 G HN 0.449 nan 8.290 nan 0.000 0.526 96 I N -0.257 120.247 120.570 -0.110 0.000 2.493 96 I HA 0.123 4.294 4.170 0.002 0.000 0.254 96 I C 1.482 177.528 176.117 -0.118 0.000 1.160 96 I CA 1.534 62.756 61.300 -0.130 0.000 1.445 96 I CB -0.507 37.450 38.000 -0.071 0.000 1.086 96 I HN 0.958 nan 8.210 nan 0.000 0.433 97 G N 0.897 109.676 108.800 -0.035 0.000 2.741 97 G HA2 -0.259 3.702 3.960 0.002 0.000 0.222 97 G HA3 -0.259 3.702 3.960 0.002 0.000 0.222 97 G C -0.478 174.507 174.900 0.142 0.000 1.364 97 G CA -0.184 44.934 45.100 0.031 0.000 0.866 97 G HN 0.241 nan 8.290 nan 0.000 0.555 98 M N 0.856 120.530 119.600 0.123 0.000 2.386 98 M HA 0.464 4.945 4.480 0.002 0.000 0.293 98 M C 0.728 177.042 176.300 0.024 0.000 1.120 98 M CA -0.377 54.945 55.300 0.038 0.000 0.909 98 M CB 2.593 35.145 32.600 -0.080 0.000 1.661 98 M HN 1.091 nan 8.290 nan 0.000 0.452 99 T N -1.802 112.667 114.554 -0.141 0.000 2.788 99 T HA 0.244 4.595 4.350 0.002 0.000 0.287 99 T C 0.975 175.574 174.700 -0.168 0.000 1.007 99 T CA -0.586 61.432 62.100 -0.137 0.000 1.005 99 T CB 1.353 70.074 68.868 -0.245 0.000 1.012 99 T HN 0.817 nan 8.240 nan 0.000 0.530 100 K N 0.321 120.552 120.400 -0.281 0.000 2.063 100 K HA -0.140 4.181 4.320 0.002 0.000 0.208 100 K C 2.452 178.865 176.600 -0.311 0.000 1.048 100 K CA 1.373 57.334 56.287 -0.543 0.000 0.928 100 K CB -0.910 31.034 32.500 -0.928 0.000 0.713 100 K HN 0.739 nan 8.250 nan 0.000 0.442 101 A N 1.765 124.453 122.820 -0.218 0.000 1.908 101 A HA -0.217 4.104 4.320 0.002 0.000 0.218 101 A C 1.736 179.227 177.584 -0.155 0.000 1.181 101 A CA 2.088 54.032 52.037 -0.156 0.000 0.627 101 A CB -0.603 18.330 19.000 -0.112 0.000 0.818 101 A HN 0.402 nan 8.150 nan 0.000 0.445 102 D N -0.068 120.232 120.400 -0.168 0.000 2.097 102 D HA -0.132 4.509 4.640 0.002 0.000 0.195 102 D C 2.002 178.182 176.300 -0.200 0.000 0.989 102 D CA 0.992 54.893 54.000 -0.165 0.000 0.827 102 D CB -0.426 40.276 40.800 -0.163 0.000 0.966 102 D HN 0.414 nan 8.370 nan 0.000 0.456 103 L N 0.486 121.581 121.223 -0.214 0.000 1.990 103 L HA -0.215 4.126 4.340 0.002 0.000 0.213 103 L C 2.585 179.307 176.870 -0.247 0.000 1.072 103 L CA 1.050 55.735 54.840 -0.257 0.000 0.755 103 L CB -0.318 41.657 42.059 -0.141 0.000 0.889 103 L HN 0.047 nan 8.230 nan 0.000 0.432 104 I N -0.276 120.186 120.570 -0.180 0.000 2.142 104 I HA -0.339 3.832 4.170 0.002 0.000 0.240 104 I C 2.244 178.290 176.117 -0.118 0.000 1.078 104 I CA 1.585 62.784 61.300 -0.167 0.000 1.343 104 I CB -0.350 37.456 38.000 -0.324 0.000 1.046 104 I HN 0.341 nan 8.210 nan 0.000 0.405 105 N N 1.029 119.662 118.700 -0.111 0.000 2.331 105 N HA -0.163 4.578 4.740 0.002 0.000 0.180 105 N C 1.390 176.843 175.510 -0.095 0.000 1.019 105 N CA 0.943 53.953 53.050 -0.065 0.000 0.881 105 N CB -0.353 38.100 38.487 -0.057 0.000 0.972 105 N HN 0.131 nan 8.380 nan 0.000 0.435 106 N N -0.279 118.311 118.700 -0.184 0.000 2.651 106 N HA -0.055 4.686 4.740 0.002 0.000 0.193 106 N C -0.561 174.842 175.510 -0.178 0.000 1.149 106 N CA 0.596 53.510 53.050 -0.227 0.000 0.933 106 N CB -0.066 38.210 38.487 -0.352 0.000 0.974 106 N HN 0.367 nan 8.380 nan 0.000 0.448 107 L N -3.433 117.746 121.223 -0.074 0.000 2.913 107 L HA 0.646 4.987 4.340 0.002 0.000 0.283 107 L C 0.938 177.909 176.870 0.168 0.000 1.336 107 L CA -0.429 54.496 54.840 0.141 0.000 0.815 107 L CB 0.776 43.004 42.059 0.281 0.000 1.188 107 L HN -0.043 nan 8.230 nan 0.000 0.551 108 G N -0.024 108.838 108.800 0.103 0.000 1.819 108 G HA2 -0.231 3.730 3.960 0.002 0.000 0.217 108 G HA3 -0.231 3.730 3.960 0.002 0.000 0.217 108 G C 0.191 175.106 174.900 0.025 0.000 1.982 108 G CA -0.014 45.113 45.100 0.044 0.000 1.468 108 G HN 0.220 nan 8.290 nan 0.000 0.474 109 T N 1.849 116.409 114.554 0.010 0.000 3.688 109 T HA 0.483 4.834 4.350 0.002 0.000 0.307 109 T C 1.151 175.862 174.700 0.018 0.000 1.382 109 T CA 0.880 62.975 62.100 -0.008 0.000 1.136 109 T CB -0.824 68.011 68.868 -0.054 0.000 1.207 109 T HN 1.247 nan 8.240 nan 0.000 0.854 110 I N 1.461 122.046 120.570 0.025 0.000 5.196 110 I HA -0.318 3.853 4.170 0.002 0.000 0.164 110 I C 1.802 177.954 176.117 0.058 0.000 1.758 110 I CA 1.172 62.495 61.300 0.039 0.000 1.335 110 I CB -1.889 36.130 38.000 0.033 0.000 3.036 110 I HN 0.541 nan 8.210 nan 0.000 0.230 111 A N -0.051 122.807 122.820 0.064 0.000 1.883 111 A HA -0.305 4.016 4.320 0.002 0.000 0.217 111 A C 2.230 179.830 177.584 0.027 0.000 1.186 111 A CA 2.488 54.564 52.037 0.065 0.000 0.624 111 A CB -0.440 18.619 19.000 0.098 0.000 0.822 111 A HN 0.591 nan 8.150 nan 0.000 0.444 112 K N 0.082 120.501 120.400 0.033 0.000 1.987 112 K HA -0.213 4.108 4.320 0.002 0.000 0.216 112 K C 2.375 178.993 176.600 0.031 0.000 1.051 112 K CA 2.349 58.652 56.287 0.026 0.000 0.942 112 K CB -0.282 32.238 32.500 0.034 0.000 0.722 112 K HN 0.625 nan 8.250 nan 0.000 0.444 113 S N -0.614 115.112 115.700 0.043 0.000 2.387 113 S HA -0.028 4.443 4.470 0.002 0.000 0.226 113 S C 2.212 176.864 174.600 0.087 0.000 1.026 113 S CA 0.834 59.067 58.200 0.055 0.000 0.972 113 S CB -0.667 62.564 63.200 0.053 0.000 0.814 113 S HN 0.503 nan 8.310 nan 0.000 0.477 114 G N 1.524 110.387 108.800 0.105 0.000 2.418 114 G HA2 -0.135 3.826 3.960 0.002 0.000 0.217 114 G HA3 -0.135 3.826 3.960 0.002 0.000 0.217 114 G C 1.475 176.466 174.900 0.153 0.000 1.158 114 G CA 1.415 46.621 45.100 0.176 0.000 0.771 114 G HN 0.531 nan 8.290 nan 0.000 0.545 115 T N 0.425 115.026 114.554 0.078 0.000 2.684 115 T HA -0.131 4.220 4.350 0.002 0.000 0.267 115 T C 2.234 176.941 174.700 0.012 0.000 1.036 115 T CA 1.705 63.838 62.100 0.055 0.000 1.148 115 T CB -0.173 68.684 68.868 -0.018 0.000 0.863 115 T HN 0.471 nan 8.240 nan 0.000 0.436 116 K N 1.123 121.525 120.400 0.003 0.000 2.032 116 K HA -0.057 4.264 4.320 0.002 0.000 0.209 116 K C 2.482 179.051 176.600 -0.052 0.000 1.048 116 K CA 1.394 57.666 56.287 -0.026 0.000 0.927 116 K CB -0.394 32.105 32.500 -0.002 0.000 0.712 116 K HN 0.258 nan 8.250 nan 0.000 0.441 117 A N 0.693 123.515 122.820 0.003 0.000 1.902 117 A HA -0.151 4.170 4.320 0.002 0.000 0.217 117 A C 2.042 179.416 177.584 -0.350 0.000 1.181 117 A CA 1.379 53.424 52.037 0.013 0.000 0.623 117 A CB -0.884 18.290 19.000 0.289 0.000 0.818 117 A HN 0.548 nan 8.150 nan 0.000 0.443 118 F N 0.208 119.669 119.950 -0.816 0.000 2.095 118 F HA -0.153 4.375 4.527 0.001 0.000 0.298 118 F C 2.225 177.637 175.800 -0.646 0.000 1.104 118 F CA 1.948 59.163 58.000 -1.307 0.000 1.232 118 F CB -0.512 38.037 39.000 -0.751 0.000 0.987 118 F HN 0.173 nan 8.300 nan 0.000 0.475 119 M N -0.163 119.143 119.600 -0.490 0.000 2.296 119 M HA -0.181 4.300 4.480 0.002 0.000 0.265 119 M C 2.010 178.103 176.300 -0.346 0.000 1.064 119 M CA 1.556 56.570 55.300 -0.476 0.000 1.109 119 M CB -0.349 32.078 32.600 -0.289 0.000 1.396 119 M HN 0.178 nan 8.290 nan 0.000 0.430 120 E N 0.032 120.077 120.200 -0.258 0.000 2.106 120 E HA -0.146 4.205 4.350 0.002 0.000 0.192 120 E C 2.064 178.569 176.600 -0.159 0.000 0.984 120 E CA 1.149 57.452 56.400 -0.161 0.000 0.806 120 E CB -0.094 29.556 29.700 -0.084 0.000 0.750 120 E HN 0.517 nan 8.360 nan 0.000 0.458 121 A N 1.402 124.085 122.820 -0.229 0.000 1.873 121 A HA -0.079 4.242 4.320 0.002 0.000 0.215 121 A C 1.216 178.701 177.584 -0.165 0.000 1.186 121 A CA 0.613 52.574 52.037 -0.127 0.000 0.616 121 A CB -0.668 18.298 19.000 -0.056 0.000 0.823 121 A HN 0.094 nan 8.150 nan 0.000 0.442 122 L N -0.551 120.462 121.223 -0.350 0.000 2.453 122 L HA 0.138 4.479 4.340 0.002 0.000 0.272 122 L C 1.112 177.859 176.870 -0.204 0.000 1.182 122 L CA -0.041 54.619 54.840 -0.300 0.000 0.858 122 L CB 0.500 42.279 42.059 -0.468 0.000 1.120 122 L HN 0.488 nan 8.230 nan 0.000 0.474 123 Q N 1.227 120.953 119.800 -0.124 0.000 7.756 123 Q HA -0.171 4.170 4.340 0.002 0.000 0.361 123 Q C 0.931 176.900 176.000 -0.051 0.000 1.108 123 Q CA 1.553 57.304 55.803 -0.085 0.000 0.531 123 Q CB -1.253 27.426 28.738 -0.097 0.000 0.169 123 Q HN 0.863 nan 8.270 nan 0.000 0.885 124 A N 0.241 123.034 122.820 -0.045 0.000 2.415 124 A HA 0.590 4.911 4.320 0.002 0.000 0.248 124 A C 1.272 178.859 177.584 0.004 0.000 1.299 124 A CA 1.722 53.751 52.037 -0.012 0.000 0.899 124 A CB 0.022 19.022 19.000 0.001 0.000 0.997 124 A HN 1.167 nan 8.150 nan 0.000 0.506 125 G N -2.043 106.754 108.800 -0.004 0.000 2.179 125 G HA2 0.148 4.109 3.960 0.002 0.000 0.220 125 G HA3 0.148 4.109 3.960 0.002 0.000 0.220 125 G C 0.443 175.363 174.900 0.034 0.000 0.990 125 G CA 0.052 45.163 45.100 0.017 0.000 0.646 125 G HN 1.494 nan 8.290 nan 0.000 0.517 126 A N 0.433 123.270 122.820 0.027 0.000 2.332 126 A HA 0.628 4.949 4.320 0.002 0.000 0.258 126 A C 0.480 178.079 177.584 0.025 0.000 1.087 126 A CA 0.546 52.622 52.037 0.065 0.000 0.802 126 A CB 0.440 19.504 19.000 0.106 0.000 1.042 126 A HN 0.825 nan 8.150 nan 0.000 0.489 127 D N -0.301 120.143 120.400 0.073 0.000 2.585 127 D HA 0.324 4.965 4.640 0.002 0.000 0.254 127 D C 0.676 176.982 176.300 0.011 0.000 1.067 127 D CA -0.598 53.416 54.000 0.023 0.000 1.090 127 D CB 0.967 41.833 40.800 0.111 0.000 1.408 127 D HN 0.282 nan 8.370 nan 0.000 0.554 128 I N 0.506 120.917 120.570 -0.264 0.000 2.361 128 I HA -0.269 3.901 4.170 0.002 0.000 0.251 128 I C 2.485 178.536 176.117 -0.110 0.000 1.133 128 I CA 1.532 62.681 61.300 -0.253 0.000 1.413 128 I CB -0.235 37.281 38.000 -0.807 0.000 1.073 128 I HN 0.460 nan 8.210 nan 0.000 0.424 129 S N 0.552 116.206 115.700 -0.075 0.000 2.465 129 S HA -0.169 4.302 4.470 0.002 0.000 0.241 129 S C 1.771 176.408 174.600 0.062 0.000 1.000 129 S CA 1.016 59.253 58.200 0.061 0.000 0.964 129 S CB -0.449 62.850 63.200 0.165 0.000 0.763 129 S HN 0.463 nan 8.310 nan 0.000 0.512 130 M N 0.391 120.073 119.600 0.137 0.000 2.561 130 M HA 0.348 4.829 4.480 0.002 0.000 0.238 130 M C 1.766 178.134 176.300 0.113 0.000 1.131 130 M CA 0.062 55.471 55.300 0.182 0.000 1.046 130 M CB -0.342 32.453 32.600 0.326 0.000 1.532 130 M HN 0.336 nan 8.290 nan 0.000 0.497 131 I N 0.805 121.282 120.570 -0.156 0.000 2.143 131 I HA -0.316 3.855 4.170 0.002 0.000 0.245 131 I C 2.153 178.090 176.117 -0.300 0.000 1.068 131 I CA 1.988 62.873 61.300 -0.692 0.000 1.326 131 I CB -0.207 37.480 38.000 -0.523 0.000 1.028 131 I HN 0.381 nan 8.210 nan 0.000 0.412 132 G N -0.765 107.947 108.800 -0.146 0.000 2.470 132 G HA2 -0.252 3.709 3.960 0.002 0.000 0.220 132 G HA3 -0.252 3.709 3.960 0.002 0.000 0.220 132 G C 1.437 176.268 174.900 -0.115 0.000 1.121 132 G CA 0.552 45.592 45.100 -0.100 0.000 0.766 132 G HN 0.550 nan 8.290 nan 0.000 0.553 133 Q N -0.922 118.786 119.800 -0.153 0.000 2.364 133 Q HA 0.039 4.380 4.340 0.002 0.000 0.207 133 Q C 1.217 176.867 176.000 -0.583 0.000 0.970 133 Q CA 0.639 56.232 55.803 -0.351 0.000 0.888 133 Q CB -0.064 28.415 28.738 -0.431 0.000 0.951 133 Q HN 0.621 nan 8.270 nan 0.000 0.469 134 F N -1.454 118.427 119.950 -0.115 0.000 2.695 134 F HA 0.304 4.832 4.527 0.002 0.000 0.303 134 F C 1.409 177.167 175.800 -0.070 0.000 1.091 134 F CA 0.378 58.328 58.000 -0.083 0.000 1.300 134 F CB 0.945 39.890 39.000 -0.092 0.000 1.071 134 F HN 0.066 nan 8.300 nan 0.000 0.578 135 G N 0.497 109.305 108.800 0.013 0.000 2.176 135 G HA2 -0.282 3.679 3.960 0.002 0.000 0.253 135 G HA3 -0.282 3.679 3.960 0.002 0.000 0.253 135 G C 0.616 175.552 174.900 0.059 0.000 0.979 135 G CA 0.456 45.568 45.100 0.019 0.000 0.641 135 G HN 0.543 nan 8.290 nan 0.000 0.530 136 V N -1.883 118.068 119.914 0.061 0.000 3.006 136 V HA 0.701 4.822 4.120 0.002 0.000 0.357 136 V C 1.890 178.074 176.094 0.151 0.000 1.377 136 V CA 1.019 63.421 62.300 0.170 0.000 1.198 136 V CB 0.037 31.944 31.823 0.139 0.000 1.216 136 V HN 0.774 nan 8.190 nan 0.000 0.520 137 G N 0.652 109.472 108.800 0.034 0.000 2.470 137 G HA2 -0.267 3.694 3.960 0.002 0.000 0.220 137 G HA3 -0.267 3.694 3.960 0.002 0.000 0.220 137 G C 1.132 176.029 174.900 -0.005 0.000 1.121 137 G CA 1.118 46.210 45.100 -0.013 0.000 0.766 137 G HN 0.621 nan 8.290 nan 0.000 0.553 138 F N 1.147 121.005 119.950 -0.152 0.000 2.120 138 F HA -0.179 4.348 4.527 0.000 0.000 0.300 138 F C 2.208 177.855 175.800 -0.254 0.000 1.095 138 F CA 1.246 59.064 58.000 -0.302 0.000 1.249 138 F CB -0.314 38.351 39.000 -0.559 0.000 0.995 138 F HN 0.225 nan 8.300 nan 0.000 0.480 139 Y N 0.676 120.886 120.300 -0.150 0.000 2.497 139 Y HA -0.107 4.446 4.550 0.004 0.000 0.292 139 Y C 2.854 178.716 175.900 -0.063 0.000 1.137 139 Y CA 0.979 59.004 58.100 -0.124 0.000 1.285 139 Y CB -1.188 37.270 38.460 -0.005 0.000 0.991 139 Y HN 0.258 nan 8.280 nan 0.000 0.556 140 S N -0.040 115.660 115.700 -0.000 0.000 2.465 140 S HA -0.245 4.226 4.470 0.002 0.000 0.241 140 S C 2.227 176.779 174.600 -0.079 0.000 1.000 140 S CA 0.703 58.900 58.200 -0.005 0.000 0.964 140 S CB -0.630 62.569 63.200 -0.002 0.000 0.763 140 S HN 0.399 nan 8.310 nan 0.000 0.512 141 A N 0.631 123.286 122.820 -0.276 0.000 2.032 141 A HA -0.066 4.255 4.320 0.002 0.000 0.221 141 A C 1.761 179.027 177.584 -0.531 0.000 1.165 141 A CA 1.416 53.167 52.037 -0.477 0.000 0.645 141 A CB -1.066 17.476 19.000 -0.764 0.000 0.807 141 A HN 0.706 nan 8.150 nan 0.000 0.453 142 Y N -0.262 119.916 120.300 -0.202 0.000 2.529 142 Y HA 0.132 4.684 4.550 0.003 0.000 0.290 142 Y C 1.840 177.682 175.900 -0.097 0.000 1.177 142 Y CA 0.285 58.316 58.100 -0.114 0.000 1.305 142 Y CB -0.307 38.127 38.460 -0.043 0.000 1.047 142 Y HN 0.207 nan 8.280 nan 0.000 0.522 143 L N -0.700 120.507 121.223 -0.026 0.000 2.083 143 L HA -0.181 4.160 4.340 0.002 0.000 0.209 143 L C 1.980 178.770 176.870 -0.133 0.000 1.083 143 L CA 1.533 56.348 54.840 -0.042 0.000 0.752 143 L CB -0.475 41.577 42.059 -0.012 0.000 0.899 143 L HN 0.294 nan 8.230 nan 0.000 0.433 144 V N -5.155 114.564 119.914 -0.325 0.000 3.539 144 V HA 0.480 4.601 4.120 0.002 0.000 0.262 144 V C 0.747 176.668 176.094 -0.288 0.000 1.381 144 V CA 0.024 62.102 62.300 -0.370 0.000 1.060 144 V CB 0.049 31.383 31.823 -0.814 0.000 0.842 144 V HN 0.103 nan 8.190 nan 0.000 0.445 145 A N 1.502 124.126 122.820 -0.327 0.000 2.317 145 A HA 0.679 5.000 4.320 0.002 0.000 0.327 145 A C 0.923 178.443 177.584 -0.108 0.000 1.178 145 A CA 0.149 52.034 52.037 -0.254 0.000 0.817 145 A CB 1.106 19.866 19.000 -0.401 0.000 1.189 145 A HN 0.574 nan 8.150 nan 0.000 0.489 146 E N 1.648 121.849 120.200 0.002 0.000 2.170 146 E HA 0.062 4.413 4.350 0.002 0.000 0.191 146 E C 0.525 177.215 176.600 0.150 0.000 0.981 146 E CA 0.659 57.113 56.400 0.090 0.000 0.830 146 E CB 0.161 29.904 29.700 0.072 0.000 0.775 146 E HN 0.485 nan 8.360 nan 0.000 0.470 147 K N 0.671 121.145 120.400 0.124 0.000 2.422 147 K HA 0.460 4.781 4.320 0.002 0.000 0.251 147 K C -1.838 174.908 176.600 0.244 0.000 0.933 147 K CA -0.789 55.604 56.287 0.175 0.000 0.798 147 K CB 2.652 35.148 32.500 -0.006 0.000 1.238 147 K HN -0.045 nan 8.250 nan 0.000 0.428 148 V N 2.287 122.379 119.914 0.297 0.000 2.588 148 V HA 0.437 4.558 4.120 0.002 0.000 0.304 148 V C -0.864 175.540 176.094 0.515 0.000 1.042 148 V CA -0.742 61.755 62.300 0.329 0.000 0.877 148 V CB 2.064 33.990 31.823 0.172 0.000 0.996 148 V HN 0.879 nan 8.190 nan 0.000 0.425 149 T N 3.788 118.612 114.554 0.449 0.000 2.807 149 T HA 0.615 4.966 4.350 0.002 0.000 0.279 149 T C -0.519 174.403 174.700 0.371 0.000 0.993 149 T CA -0.459 61.904 62.100 0.439 0.000 0.970 149 T CB 1.705 70.800 68.868 0.379 0.000 0.950 149 T HN 0.348 nan 8.240 nan 0.000 0.441 150 V N 4.934 125.108 119.914 0.433 0.000 2.350 150 V HA 0.476 4.597 4.120 0.002 0.000 0.285 150 V C -0.259 175.950 176.094 0.193 0.000 1.014 150 V CA -0.741 61.691 62.300 0.219 0.000 0.831 150 V CB 1.014 32.835 31.823 -0.003 0.000 1.000 150 V HN 0.805 nan 8.190 nan 0.000 0.433 151 I N 4.016 124.660 120.570 0.123 0.000 2.404 151 I HA 0.609 4.779 4.170 0.002 0.000 0.293 151 I C 0.051 176.210 176.117 0.072 0.000 0.992 151 I CA -0.054 61.314 61.300 0.113 0.000 1.149 151 I CB 2.083 40.138 38.000 0.091 0.000 1.315 151 I HN 0.593 nan 8.210 nan 0.000 0.446 152 T N 4.992 119.600 114.554 0.091 0.000 2.923 152 T HA 0.539 4.890 4.350 0.002 0.000 0.311 152 T C -1.388 173.373 174.700 0.101 0.000 1.183 152 T CA -0.686 61.456 62.100 0.070 0.000 1.020 152 T CB 1.617 70.508 68.868 0.039 0.000 1.165 152 T HN 0.549 nan 8.240 nan 0.000 0.482 153 K N 2.658 123.105 120.400 0.078 0.000 2.601 153 K HA 0.406 4.727 4.320 0.002 0.000 0.249 153 K C -1.532 175.123 176.600 0.092 0.000 0.966 153 K CA -0.727 55.614 56.287 0.089 0.000 0.827 153 K CB 0.750 33.275 32.500 0.042 0.000 1.178 153 K HN 0.702 nan 8.250 nan 0.000 0.437 154 H N 3.497 122.588 119.070 0.035 0.000 2.479 154 H HA 0.317 4.874 4.556 0.002 0.000 0.335 154 H C 0.164 175.504 175.328 0.019 0.000 1.142 154 H CA -0.245 55.813 56.048 0.018 0.000 1.234 154 H CB 1.586 31.360 29.762 0.020 0.000 1.503 154 H HN 0.686 nan 8.280 nan 0.000 0.510 155 N N 2.066 120.640 118.700 -0.209 0.000 2.132 155 N HA -0.159 4.582 4.740 0.002 0.000 0.191 155 N C 0.295 175.887 175.510 0.137 0.000 1.015 155 N CA 1.264 54.285 53.050 -0.048 0.000 0.864 155 N CB 0.053 38.458 38.487 -0.136 0.000 1.006 155 N HN 0.598 nan 8.380 nan 0.000 0.430 156 D N -0.146 120.502 120.400 0.414 0.000 2.325 156 D HA 0.105 4.746 4.640 0.002 0.000 0.225 156 D C -0.228 176.170 176.300 0.162 0.000 1.096 156 D CA 0.357 54.510 54.000 0.255 0.000 0.844 156 D CB 0.258 41.187 40.800 0.216 0.000 0.925 156 D HN 0.175 nan 8.370 nan 0.000 0.513 157 D N -1.205 119.304 120.400 0.181 0.000 2.713 157 D HA 0.346 4.987 4.640 0.002 0.000 0.306 157 D C -0.501 175.892 176.300 0.155 0.000 1.299 157 D CA -0.301 53.802 54.000 0.171 0.000 0.823 157 D CB 0.803 41.716 40.800 0.189 0.000 1.353 157 D HN -0.052 nan 8.370 nan 0.000 0.447 158 E N -0.319 119.972 120.200 0.153 0.000 2.330 158 E HA 0.478 4.829 4.350 0.002 0.000 0.256 158 E C -0.180 176.349 176.600 -0.119 0.000 1.146 158 E CA -0.576 55.805 56.400 -0.032 0.000 0.945 158 E CB 0.356 29.968 29.700 -0.147 0.000 1.182 158 E HN 0.442 nan 8.360 nan 0.000 0.480 159 Q N -0.229 119.443 119.800 -0.214 0.000 2.286 159 Q HA 0.453 4.794 4.340 0.002 0.000 0.257 159 Q C -1.666 174.136 176.000 -0.331 0.000 0.941 159 Q CA -0.077 55.640 55.803 -0.143 0.000 0.912 159 Q CB 0.231 28.924 28.738 -0.075 0.000 1.192 159 Q HN 0.639 nan 8.270 nan 0.000 0.410 160 Y N 1.008 121.346 120.300 0.064 0.000 2.499 160 Y HA 0.647 5.199 4.550 0.003 0.000 0.347 160 Y C -0.378 175.588 175.900 0.110 0.000 0.987 160 Y CA -0.917 57.235 58.100 0.086 0.000 1.044 160 Y CB 2.301 40.815 38.460 0.089 0.000 1.245 160 Y HN 0.687 nan 8.280 nan 0.000 0.461 161 A N 2.554 125.549 122.820 0.292 0.000 2.303 161 A HA 0.522 4.843 4.320 0.002 0.000 0.320 161 A C -1.676 176.116 177.584 0.347 0.000 1.192 161 A CA -0.558 51.642 52.037 0.271 0.000 0.821 161 A CB 0.300 19.416 19.000 0.193 0.000 1.188 161 A HN 0.859 nan 8.150 nan 0.000 0.492 162 W N 2.033 123.417 121.300 0.140 0.000 2.512 162 W HA 0.654 5.314 4.660 -0.000 0.000 0.335 162 W C -0.184 176.445 176.519 0.183 0.000 1.088 162 W CA -0.204 57.232 57.345 0.151 0.000 1.236 162 W CB 0.952 30.440 29.460 0.046 0.000 1.307 162 W HN 0.747 nan 8.180 nan 0.000 0.567 163 E N 3.334 123.373 120.200 -0.269 0.000 2.352 163 E HA 0.454 4.805 4.350 0.002 0.000 0.280 163 E C -1.832 174.429 176.600 -0.565 0.000 0.930 163 E CA -0.626 55.655 56.400 -0.199 0.000 0.765 163 E CB 2.082 31.778 29.700 -0.007 0.000 1.219 163 E HN 0.258 nan 8.360 nan 0.000 0.434 164 S N 1.507 117.065 115.700 -0.237 0.000 2.543 164 S HA 0.331 4.802 4.470 0.002 0.000 0.271 164 S C -0.907 173.871 174.600 0.298 0.000 1.148 164 S CA -0.543 57.657 58.200 0.001 0.000 0.914 164 S CB 1.606 64.872 63.200 0.110 0.000 1.096 164 S HN 0.354 nan 8.310 nan 0.000 0.471 165 S N 2.945 118.777 115.700 0.221 0.000 2.573 165 S HA 0.616 5.087 4.470 0.002 0.000 0.244 165 S C 0.877 175.621 174.600 0.239 0.000 0.984 165 S CA 0.227 58.584 58.200 0.263 0.000 1.001 165 S CB -0.354 62.926 63.200 0.135 0.000 0.788 165 S HN 1.521 nan 8.310 nan 0.000 0.456 166 A N 1.272 124.235 122.820 0.238 0.000 5.691 166 A HA 0.106 4.427 4.320 0.002 0.000 0.271 166 A C 1.385 179.077 177.584 0.180 0.000 2.133 166 A CA 0.498 52.610 52.037 0.126 0.000 0.713 166 A CB -1.886 17.063 19.000 -0.085 0.000 1.115 166 A HN 1.796 nan 8.150 nan 0.000 0.356 167 G N -1.807 107.057 108.800 0.107 0.000 2.187 167 G HA2 0.320 4.281 3.960 0.002 0.000 0.261 167 G HA3 0.320 4.281 3.960 0.002 0.000 0.261 167 G C 1.410 176.397 174.900 0.144 0.000 1.000 167 G CA 1.108 46.268 45.100 0.100 0.000 0.718 167 G HN 3.174 nan 8.290 nan 0.000 0.519 168 G N -2.280 106.681 108.800 0.268 0.000 2.213 168 G HA2 0.153 4.114 3.960 0.002 0.000 0.236 168 G HA3 0.153 4.114 3.960 0.002 0.000 0.236 168 G C 0.586 175.683 174.900 0.328 0.000 0.991 168 G CA 1.346 46.649 45.100 0.338 0.000 0.629 168 G HN 2.531 nan 8.290 nan 0.000 0.517 169 S N -0.442 115.370 115.700 0.186 0.000 2.627 169 S HA 0.908 5.379 4.470 0.002 0.000 0.283 169 S C -0.647 173.807 174.600 -0.243 0.000 1.127 169 S CA -0.334 57.772 58.200 -0.157 0.000 0.863 169 S CB 2.561 65.673 63.200 -0.147 0.000 1.121 169 S HN 1.681 nan 8.310 nan 0.000 0.479 170 F N -0.923 118.686 119.950 -0.568 0.000 2.613 170 F HA 0.883 5.410 4.527 -0.000 0.000 0.314 170 F C -0.438 175.149 175.800 -0.355 0.000 1.075 170 F CA -0.785 56.841 58.000 -0.623 0.000 0.945 170 F CB 1.384 39.785 39.000 -1.000 0.000 1.310 170 F HN 0.779 nan 8.300 nan 0.000 0.467 171 T N -0.204 114.217 114.554 -0.222 0.000 2.918 171 T HA 0.810 5.160 4.350 0.002 0.000 0.286 171 T C -1.162 173.579 174.700 0.069 0.000 1.026 171 T CA -0.803 61.253 62.100 -0.074 0.000 1.031 171 T CB 1.686 70.516 68.868 -0.064 0.000 1.046 171 T HN 0.706 nan 8.240 nan 0.000 0.479 172 V N 2.701 122.748 119.914 0.222 0.000 2.588 172 V HA 0.758 4.879 4.120 0.002 0.000 0.304 172 V C -0.071 176.173 176.094 0.250 0.000 1.042 172 V CA -1.059 61.408 62.300 0.279 0.000 0.877 172 V CB 1.568 33.579 31.823 0.314 0.000 0.996 172 V HN 1.157 nan 8.190 nan 0.000 0.425 173 R N 1.304 121.964 120.500 0.266 0.000 2.808 173 R HA 0.687 5.027 4.340 0.002 0.000 0.272 173 R C -0.658 175.814 176.300 0.287 0.000 0.995 173 R CA -0.700 55.542 56.100 0.237 0.000 0.917 173 R CB 1.449 31.829 30.300 0.133 0.000 1.217 173 R HN 0.445 nan 8.270 nan 0.000 0.471 174 T N 1.346 115.998 114.554 0.163 0.000 2.946 174 T HA -0.010 4.341 4.350 0.002 0.000 0.311 174 T C -0.520 174.157 174.700 -0.038 0.000 1.063 174 T CA 0.630 62.679 62.100 -0.084 0.000 1.139 174 T CB 0.401 69.202 68.868 -0.112 0.000 0.994 174 T HN 0.544 nan 8.240 nan 0.000 0.547 175 D N 1.491 121.836 120.400 -0.092 0.000 2.278 175 D HA 0.529 5.170 4.640 0.002 0.000 0.245 175 D C -0.100 176.179 176.300 -0.036 0.000 1.052 175 D CA -0.373 53.614 54.000 -0.021 0.000 0.834 175 D CB 1.032 41.842 40.800 0.016 0.000 1.194 175 D HN 0.521 nan 8.370 nan 0.000 0.481 176 T N 0.085 114.633 114.554 -0.010 0.000 2.693 176 T HA 0.743 5.094 4.350 0.002 0.000 0.278 176 T C 0.948 175.653 174.700 0.008 0.000 0.994 176 T CA -0.328 61.767 62.100 -0.008 0.000 1.033 176 T CB 1.244 70.105 68.868 -0.013 0.000 1.342 176 T HN 0.579 nan 8.240 nan 0.000 0.538 177 G N 0.396 109.200 108.800 0.007 0.000 2.490 177 G HA2 -0.185 3.776 3.960 0.002 0.000 0.214 177 G HA3 -0.185 3.776 3.960 0.002 0.000 0.214 177 G C -0.149 174.760 174.900 0.015 0.000 1.151 177 G CA 0.144 45.252 45.100 0.014 0.000 0.684 177 G HN 0.786 nan 8.290 nan 0.000 0.518 178 E N 1.843 122.053 120.200 0.016 0.000 3.117 178 E HA 0.340 4.691 4.350 0.002 0.000 0.262 178 E C -2.704 173.906 176.600 0.016 0.000 1.202 178 E CA -1.485 54.927 56.400 0.020 0.000 0.853 178 E CB 2.161 31.878 29.700 0.028 0.000 1.426 178 E HN 0.322 nan 8.360 nan 0.000 0.387 179 P HA -0.044 nan 4.420 nan 0.000 0.264 179 P C 0.300 177.609 177.300 0.014 0.000 1.183 179 P CA 0.371 63.475 63.100 0.006 0.000 0.763 179 P CB 0.901 32.602 31.700 0.001 0.000 0.807 180 M N 1.061 120.669 119.600 0.013 0.000 2.357 180 M HA 0.061 4.541 4.480 0.002 0.000 0.266 180 M C 1.547 177.856 176.300 0.014 0.000 1.095 180 M CA 1.782 57.094 55.300 0.019 0.000 1.156 180 M CB -0.306 32.304 32.600 0.018 0.000 1.365 180 M HN 0.768 nan 8.290 nan 0.000 0.447 181 G N 0.938 109.740 108.800 0.005 0.000 4.244 181 G HA2 -0.207 3.754 3.960 0.002 0.000 0.222 181 G HA3 -0.207 3.754 3.960 0.002 0.000 0.222 181 G C 0.236 175.126 174.900 -0.017 0.000 1.665 181 G CA 0.028 45.124 45.100 -0.005 0.000 1.315 181 G HN 0.409 nan 8.290 nan 0.000 0.637 182 R N 0.238 120.724 120.500 -0.024 0.000 2.633 182 R HA 0.551 4.892 4.340 0.002 0.000 0.255 182 R C -0.042 176.233 176.300 -0.042 0.000 1.106 182 R CA 0.771 56.846 56.100 -0.042 0.000 0.959 182 R CB 0.864 31.119 30.300 -0.075 0.000 1.259 182 R HN 2.407 nan 8.270 nan 0.000 0.453 183 G N 0.934 109.713 108.800 -0.035 0.000 2.278 183 G HA2 0.053 4.014 3.960 0.002 0.000 0.265 183 G HA3 0.053 4.014 3.960 0.002 0.000 0.265 183 G C -1.536 173.352 174.900 -0.019 0.000 1.329 183 G CA -0.394 44.682 45.100 -0.039 0.000 1.017 183 G HN 0.562 nan 8.290 nan 0.000 0.472 184 T N 0.885 115.423 114.554 -0.027 0.000 2.912 184 T HA 0.661 5.012 4.350 0.002 0.000 0.299 184 T C -0.783 173.906 174.700 -0.019 0.000 1.052 184 T CA -0.622 61.462 62.100 -0.027 0.000 0.996 184 T CB 1.905 70.738 68.868 -0.058 0.000 1.070 184 T HN 0.565 nan 8.240 nan 0.000 0.465 185 K N 2.097 122.494 120.400 -0.005 0.000 2.413 185 K HA 0.621 4.942 4.320 0.002 0.000 0.257 185 K C -1.210 175.398 176.600 0.013 0.000 0.946 185 K CA -0.711 55.573 56.287 -0.005 0.000 0.823 185 K CB 2.165 34.669 32.500 0.006 0.000 1.109 185 K HN 0.281 nan 8.250 nan 0.000 0.427 186 V N 5.682 125.599 119.914 0.005 0.000 2.328 186 V HA 0.371 4.491 4.120 0.002 0.000 0.278 186 V C -0.223 175.869 176.094 -0.004 0.000 1.021 186 V CA -0.662 61.662 62.300 0.040 0.000 0.838 186 V CB 0.919 32.781 31.823 0.065 0.000 0.999 186 V HN 0.628 nan 8.190 nan 0.000 0.447 187 I N 6.403 126.971 120.570 -0.004 0.000 2.330 187 I HA 0.384 4.555 4.170 0.002 0.000 0.289 187 I C -0.394 175.591 176.117 -0.219 0.000 1.001 187 I CA -0.305 60.918 61.300 -0.129 0.000 1.193 187 I CB 1.337 39.250 38.000 -0.145 0.000 1.345 187 I HN 0.364 nan 8.210 nan 0.000 0.461 188 L N 6.340 127.413 121.223 -0.249 0.000 2.255 188 L HA 0.334 4.675 4.340 0.002 0.000 0.289 188 L C 0.005 176.691 176.870 -0.306 0.000 1.046 188 L CA -0.544 54.146 54.840 -0.250 0.000 0.816 188 L CB -0.041 41.877 42.059 -0.235 0.000 1.197 188 L HN 0.507 nan 8.230 nan 0.000 0.427 189 H N 5.335 124.366 119.070 -0.065 0.000 2.846 189 H HA 0.267 4.823 4.556 0.001 0.000 0.278 189 H C -0.049 175.242 175.328 -0.062 0.000 1.117 189 H CA -0.439 55.588 56.048 -0.036 0.000 1.406 189 H CB 0.855 30.615 29.762 -0.004 0.000 1.445 189 H HN 0.459 nan 8.280 nan 0.000 0.469 190 L N 3.067 124.296 121.223 0.010 0.000 2.417 190 L HA 0.117 4.458 4.340 0.002 0.000 0.268 190 L C 0.932 177.807 176.870 0.010 0.000 1.158 190 L CA -0.246 54.577 54.840 -0.028 0.000 0.819 190 L CB 0.745 42.794 42.059 -0.016 0.000 1.112 190 L HN 0.411 nan 8.230 nan 0.000 0.458 191 K N 1.663 122.060 120.400 -0.004 0.000 2.355 191 K HA -0.029 4.292 4.320 0.002 0.000 0.270 191 K C 0.924 177.539 176.600 0.024 0.000 1.003 191 K CA -0.090 56.208 56.287 0.018 0.000 0.957 191 K CB 0.742 33.251 32.500 0.016 0.000 0.939 191 K HN 0.539 nan 8.250 nan 0.000 0.482 192 E N 1.457 121.673 120.200 0.027 0.000 2.147 192 E HA -0.258 4.093 4.350 0.002 0.000 0.199 192 E C 0.889 177.501 176.600 0.020 0.000 1.005 192 E CA 1.897 58.311 56.400 0.024 0.000 0.810 192 E CB 0.142 29.856 29.700 0.024 0.000 0.736 192 E HN 0.597 nan 8.360 nan 0.000 0.460 193 D N -0.819 119.595 120.400 0.024 0.000 2.328 193 D HA -0.075 4.566 4.640 0.002 0.000 0.221 193 D C 0.509 176.821 176.300 0.021 0.000 1.072 193 D CA 0.213 54.225 54.000 0.020 0.000 0.850 193 D CB 0.221 41.037 40.800 0.027 0.000 0.922 193 D HN 0.089 nan 8.370 nan 0.000 0.516 194 Q N 0.303 120.124 119.800 0.035 0.000 2.165 194 Q HA 0.103 4.444 4.340 0.002 0.000 0.245 194 Q C 0.956 176.987 176.000 0.051 0.000 0.841 194 Q CA 0.149 56.000 55.803 0.080 0.000 1.078 194 Q CB 0.697 29.526 28.738 0.151 0.000 1.169 194 Q HN 0.426 nan 8.270 nan 0.000 0.475 195 T N -2.776 111.770 114.554 -0.013 0.000 3.118 195 T HA -0.100 4.251 4.350 0.002 0.000 0.260 195 T C 1.496 176.147 174.700 -0.082 0.000 1.139 195 T CA 0.739 62.829 62.100 -0.016 0.000 1.085 195 T CB 0.011 68.872 68.868 -0.010 0.000 0.934 195 T HN 0.498 nan 8.240 nan 0.000 0.518 196 E N 0.669 120.742 120.200 -0.211 0.000 2.219 196 E HA -0.258 4.093 4.350 0.002 0.000 0.198 196 E C 0.938 177.322 176.600 -0.360 0.000 0.998 196 E CA 1.216 57.413 56.400 -0.338 0.000 0.818 196 E CB -0.823 28.573 29.700 -0.508 0.000 0.741 196 E HN 0.667 nan 8.360 nan 0.000 0.477 197 Y N 0.640 120.972 120.300 0.053 0.000 2.578 197 Y HA 0.174 4.725 4.550 0.002 0.000 0.297 197 Y C 1.496 177.436 175.900 0.067 0.000 1.176 197 Y CA 0.328 58.488 58.100 0.100 0.000 1.315 197 Y CB 0.048 38.619 38.460 0.184 0.000 1.031 197 Y HN 0.043 nan 8.280 nan 0.000 0.524 198 L N -0.822 120.458 121.223 0.095 0.000 2.640 198 L HA 0.154 4.495 4.340 0.002 0.000 0.230 198 L C 0.403 177.295 176.870 0.038 0.000 1.123 198 L CA 0.062 54.940 54.840 0.064 0.000 0.900 198 L CB 0.127 42.209 42.059 0.038 0.000 1.146 198 L HN -0.058 nan 8.230 nan 0.000 0.484 199 E N 0.850 121.060 120.200 0.018 0.000 2.249 199 E HA 0.025 4.376 4.350 0.002 0.000 0.280 199 E C 0.555 177.166 176.600 0.019 0.000 1.016 199 E CA -0.031 56.371 56.400 0.004 0.000 0.830 199 E CB 2.063 31.746 29.700 -0.027 0.000 1.081 199 E HN 0.147 nan 8.360 nan 0.000 0.395 200 E N 3.323 123.534 120.200 0.018 0.000 2.072 200 E HA -0.188 4.163 4.350 0.002 0.000 0.191 200 E C 1.396 178.006 176.600 0.017 0.000 0.985 200 E CA 0.911 57.325 56.400 0.024 0.000 0.801 200 E CB 0.193 29.906 29.700 0.023 0.000 0.750 200 E HN 0.314 nan 8.360 nan 0.000 0.452 201 R N 0.156 120.660 120.500 0.006 0.000 2.105 201 R HA -0.146 4.194 4.340 0.002 0.000 0.239 201 R C 2.489 178.791 176.300 0.004 0.000 1.135 201 R CA 1.784 57.884 56.100 0.000 0.000 0.967 201 R CB -0.220 30.076 30.300 -0.007 0.000 0.861 201 R HN 0.028 nan 8.270 nan 0.000 0.442 202 R N 0.871 121.373 120.500 0.003 0.000 2.062 202 R HA -0.024 4.317 4.340 0.002 0.000 0.231 202 R C 1.907 178.242 176.300 0.059 0.000 1.136 202 R CA 1.620 57.727 56.100 0.013 0.000 0.948 202 R CB -0.572 29.707 30.300 -0.034 0.000 0.845 202 R HN 0.186 nan 8.270 nan 0.000 0.430 203 I N 0.595 121.207 120.570 0.070 0.000 2.208 203 I HA -0.309 3.862 4.170 0.002 0.000 0.245 203 I C 2.215 178.349 176.117 0.028 0.000 1.097 203 I CA 1.596 62.938 61.300 0.071 0.000 1.363 203 I CB -0.262 37.778 38.000 0.067 0.000 1.051 203 I HN 0.191 nan 8.210 nan 0.000 0.413 204 K N 0.376 120.786 120.400 0.016 0.000 2.057 204 K HA -0.248 4.073 4.320 0.002 0.000 0.207 204 K C 2.110 178.702 176.600 -0.015 0.000 1.049 204 K CA 1.608 57.892 56.287 -0.005 0.000 0.931 204 K CB -0.180 32.316 32.500 -0.007 0.000 0.714 204 K HN 0.346 nan 8.250 nan 0.000 0.440 205 E N 1.066 121.264 120.200 -0.002 0.000 2.077 205 E HA -0.203 4.148 4.350 0.002 0.000 0.193 205 E C 1.924 178.520 176.600 -0.007 0.000 0.989 205 E CA 1.169 57.564 56.400 -0.009 0.000 0.800 205 E CB -0.017 29.685 29.700 0.002 0.000 0.746 205 E HN 0.256 nan 8.360 nan 0.000 0.452 206 I N 0.518 121.108 120.570 0.033 0.000 2.252 206 I HA -0.225 3.946 4.170 0.002 0.000 0.245 206 I C 2.426 178.560 176.117 0.028 0.000 1.102 206 I CA 0.510 61.852 61.300 0.071 0.000 1.385 206 I CB -0.139 37.907 38.000 0.076 0.000 1.064 206 I HN 0.042 nan 8.210 nan 0.000 0.414 207 V N 1.152 121.054 119.914 -0.019 0.000 2.332 207 V HA -0.331 3.790 4.120 0.002 0.000 0.248 207 V C 2.541 178.586 176.094 -0.081 0.000 1.055 207 V CA 2.105 64.376 62.300 -0.047 0.000 1.038 207 V CB -0.688 31.104 31.823 -0.051 0.000 0.651 207 V HN 0.427 nan 8.190 nan 0.000 0.450 208 K N 0.194 120.537 120.400 -0.094 0.000 2.103 208 K HA -0.202 4.119 4.320 0.002 0.000 0.204 208 K C 2.273 178.780 176.600 -0.155 0.000 1.052 208 K CA 1.573 57.777 56.287 -0.139 0.000 0.945 208 K CB -0.108 32.324 32.500 -0.113 0.000 0.722 208 K HN 0.390 nan 8.250 nan 0.000 0.443 209 K N -0.715 119.585 120.400 -0.167 0.000 2.057 209 K HA -0.141 4.180 4.320 0.002 0.000 0.206 209 K C 1.322 177.677 176.600 -0.408 0.000 1.050 209 K CA 1.410 57.506 56.287 -0.320 0.000 0.935 209 K CB 0.117 32.362 32.500 -0.425 0.000 0.715 209 K HN 0.335 nan 8.250 nan 0.000 0.439 210 H N -2.106 116.930 119.070 -0.056 0.000 3.241 210 H HA 0.254 4.811 4.556 0.002 0.000 0.260 210 H C 0.133 175.429 175.328 -0.054 0.000 1.084 210 H CA 0.149 56.168 56.048 -0.048 0.000 1.203 210 H CB 1.399 31.123 29.762 -0.063 0.000 1.524 210 H HN 0.010 nan 8.280 nan 0.000 0.521 211 S N 0.829 116.539 115.700 0.017 0.000 2.901 211 S HA 0.051 4.521 4.470 0.002 0.000 0.248 211 S C 1.447 175.993 174.600 -0.089 0.000 1.021 211 S CA -0.237 57.955 58.200 -0.014 0.000 1.090 211 S CB 1.544 64.731 63.200 -0.021 0.000 1.039 211 S HN 0.299 nan 8.310 nan 0.000 0.514 212 Q N 0.937 120.635 119.800 -0.170 0.000 2.050 212 Q HA 0.006 4.347 4.340 0.002 0.000 0.202 212 Q C -0.729 174.909 176.000 -0.603 0.000 0.980 212 Q CA 1.539 57.072 55.803 -0.449 0.000 0.840 212 Q CB 0.120 28.483 28.738 -0.626 0.000 0.898 212 Q HN 0.478 nan 8.270 nan 0.000 0.424 213 F N 1.229 121.174 119.950 -0.008 0.000 2.430 213 F HA 0.394 4.922 4.527 0.001 0.000 0.362 213 F C -0.355 175.437 175.800 -0.013 0.000 1.103 213 F CA -1.161 56.831 58.000 -0.014 0.000 1.045 213 F CB 1.093 40.082 39.000 -0.019 0.000 1.276 213 F HN 0.064 nan 8.300 nan 0.000 0.444 214 I N -1.662 118.978 120.570 0.116 0.000 3.174 214 I HA 0.843 5.014 4.170 0.002 0.000 0.313 214 I C 0.725 176.847 176.117 0.008 0.000 1.155 214 I CA -0.864 60.480 61.300 0.073 0.000 0.977 214 I CB 2.048 40.096 38.000 0.079 0.000 1.248 214 I HN 0.374 nan 8.210 nan 0.000 0.453 215 G N 1.063 109.803 108.800 -0.100 0.000 3.124 215 G HA2 0.253 4.214 3.960 0.002 0.000 0.212 215 G HA3 0.253 4.214 3.960 0.002 0.000 0.212 215 G C -0.541 173.888 174.900 -0.785 0.000 1.181 215 G CA 0.453 45.307 45.100 -0.410 0.000 0.803 215 G HN 0.491 nan 8.290 nan 0.000 0.529 216 Y N -0.925 119.401 120.300 0.044 0.000 2.534 216 Y HA 0.415 4.966 4.550 0.001 0.000 0.345 216 Y C -2.327 173.606 175.900 0.055 0.000 1.031 216 Y CA -2.756 55.375 58.100 0.051 0.000 1.022 216 Y CB 1.727 40.217 38.460 0.051 0.000 1.292 216 Y HN -0.149 nan 8.280 nan 0.000 0.459 217 P HA 0.210 nan 4.420 nan 0.000 0.268 217 P C -0.720 176.657 177.300 0.128 0.000 1.204 217 P CA 0.371 63.555 63.100 0.139 0.000 0.768 217 P CB 0.655 32.443 31.700 0.146 0.000 0.842 218 I N 2.174 122.786 120.570 0.070 0.000 2.389 218 I HA 0.235 4.406 4.170 0.002 0.000 0.288 218 I C 0.065 176.202 176.117 0.034 0.000 0.999 218 I CA -0.266 61.059 61.300 0.042 0.000 1.129 218 I CB 1.715 39.726 38.000 0.019 0.000 1.288 218 I HN 0.154 nan 8.210 nan 0.000 0.444 219 T N 7.082 121.660 114.554 0.041 0.000 2.779 219 T HA 0.384 4.735 4.350 0.002 0.000 0.280 219 T C -0.299 174.494 174.700 0.155 0.000 0.987 219 T CA -0.415 61.743 62.100 0.096 0.000 0.966 219 T CB 1.366 70.315 68.868 0.134 0.000 0.933 219 T HN 0.331 nan 8.240 nan 0.000 0.442 220 L N 4.987 126.294 121.223 0.140 0.000 2.255 220 L HA 0.446 4.787 4.340 0.002 0.000 0.289 220 L C -0.777 176.256 176.870 0.271 0.000 1.046 220 L CA -0.696 54.237 54.840 0.155 0.000 0.816 220 L CB 0.045 42.149 42.059 0.075 0.000 1.197 220 L HN 0.523 nan 8.230 nan 0.000 0.427 221 F N 3.964 123.897 119.950 -0.028 0.000 2.518 221 F HA 0.119 4.647 4.527 0.002 0.000 0.359 221 F C 0.776 176.568 175.800 -0.013 0.000 1.118 221 F CA -0.413 57.574 58.000 -0.022 0.000 1.287 221 F CB 0.701 39.688 39.000 -0.022 0.000 1.132 221 F HN 0.219 nan 8.300 nan 0.000 0.587 222 V N -0.164 119.823 119.914 0.121 0.000 2.837 222 V HA 0.520 4.641 4.120 0.002 0.000 0.310 222 V C -0.240 175.895 176.094 0.069 0.000 1.059 222 V CA -1.081 61.260 62.300 0.068 0.000 1.004 222 V CB 1.415 33.249 31.823 0.019 0.000 1.045 222 V HN 0.695 nan 8.190 nan 0.000 0.465 223 E N 1.070 121.301 120.200 0.052 0.000 2.197 223 E HA 0.314 4.665 4.350 0.002 0.000 0.281 223 E C 0.158 176.774 176.600 0.028 0.000 0.995 223 E CA -0.540 55.888 56.400 0.047 0.000 0.808 223 E CB 1.765 31.490 29.700 0.043 0.000 1.093 223 E HN 0.651 nan 8.360 nan 0.000 0.394 224 K N 1.689 122.105 120.400 0.026 0.000 2.520 224 K HA -0.108 4.213 4.320 0.002 0.000 0.197 224 K C 0.415 177.023 176.600 0.012 0.000 1.043 224 K CA 1.006 57.302 56.287 0.015 0.000 0.944 224 K CB 0.108 32.618 32.500 0.016 0.000 0.770 224 K HN 0.371 nan 8.250 nan 0.000 0.480 225 E N 0.000 120.209 120.200 0.016 0.000 2.725 225 E HA 0.000 4.351 4.350 0.002 0.000 0.291 225 E CA 0.000 56.407 56.400 0.012 0.000 0.976 225 E CB 0.000 29.705 29.700 0.009 0.000 0.812 225 E HN 0.000 nan 8.360 nan 0.000 0.440