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 2gb3_1_B DATA FIRST_RESID -1 DATA SEQUENCE HHXDVFSDRV LLTEESPIRK LVPFAEXAKK RGVRIHHLNI GQPDLKTPEV DATA SEQUENCE FFERIYENKP EVVYYSHSAG IWELREAFAS YYKRRQRVDV KPENVLVTNG DATA SEQUENCE GSEAILFSFA VIANPGDEIL VLEPFYANYN AFAKIAGVKL IPVTRRXEEG DATA SEQUENCE FAIPQNLESF INERTKGIVL SNPCNPTGVV YGKDEXRYLV EIAERHGLFL DATA SEQUENCE IVDEVYSEIV FRGEFASALS IESDKVVVID SVSXKFSACG ARVGCLITRN DATA SEQUENCE EELISHAXKL AQGRLAPPLL EQIGSVGLLN LDDSFFDFVR ETYRERVETV DATA SEQUENCE LKKLEEHGLK RFTKPSGAFY ITAELPVEDA EEFARWXLTD FNXDGETTXV DATA SEQUENCE APLRGFYLTP GLGKKEIRIA CVLEKDLLSR AIDVLXEGLK XFCS 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.139 175.328 -0.315 0.000 0.993 -1 H CA 0.000 55.938 56.048 -0.184 0.000 1.023 -1 H CB 0.000 29.706 29.762 -0.094 0.000 1.292 3 V N 3.423 123.095 119.914 -0.403 0.000 2.304 3 V HA 0.344 4.460 4.120 -0.006 0.000 0.262 3 V C 0.086 176.026 176.094 -0.256 0.000 1.061 3 V CA -0.317 61.849 62.300 -0.223 0.000 0.872 3 V CB -0.681 31.073 31.823 -0.116 0.000 1.077 3 V HN 0.293 nan 8.190 nan 0.000 0.480 4 F N 2.032 121.987 119.950 0.008 0.000 2.368 4 F HA 0.437 4.960 4.527 -0.006 0.000 0.315 4 F C 1.306 177.111 175.800 0.008 0.000 1.145 4 F CA -0.368 57.637 58.000 0.008 0.000 1.095 4 F CB 0.829 39.835 39.000 0.010 0.000 1.286 4 F HN 0.478 nan 8.300 nan 0.000 0.530 5 S N -0.087 115.753 115.700 0.234 0.000 2.576 5 S HA 0.067 4.533 4.470 -0.006 0.000 0.276 5 S C 0.422 175.084 174.600 0.103 0.000 1.339 5 S CA -0.755 57.520 58.200 0.125 0.000 1.039 5 S CB 0.800 64.059 63.200 0.099 0.000 0.902 5 S HN 0.542 nan 8.310 nan 0.000 0.516 6 D N 1.503 121.944 120.400 0.069 0.000 2.123 6 D HA -0.144 4.492 4.640 -0.006 0.000 0.196 6 D C 1.949 178.273 176.300 0.040 0.000 0.992 6 D CA 1.297 55.329 54.000 0.052 0.000 0.833 6 D CB -0.394 40.430 40.800 0.039 0.000 0.954 6 D HN 0.706 nan 8.370 nan 0.000 0.455 7 R N 0.490 121.013 120.500 0.039 0.000 2.134 7 R HA -0.183 4.154 4.340 -0.006 0.000 0.248 7 R C 1.955 178.264 176.300 0.014 0.000 1.143 7 R CA 1.461 57.578 56.100 0.028 0.000 0.957 7 R CB -0.468 29.854 30.300 0.037 0.000 0.867 7 R HN 0.178 nan 8.270 nan 0.000 0.441 8 V N 0.219 120.143 119.914 0.016 0.000 3.307 8 V HA 0.022 4.138 4.120 -0.006 0.000 0.253 8 V C 1.940 178.015 176.094 -0.032 0.000 1.149 8 V CA 0.558 62.846 62.300 -0.021 0.000 1.112 8 V CB 0.193 31.992 31.823 -0.041 0.000 0.777 8 V HN 0.294 nan 8.190 nan 0.000 0.464 9 L N -0.666 120.560 121.223 0.006 0.000 2.109 9 L HA -0.066 4.271 4.340 -0.006 0.000 0.207 9 L C 2.250 179.122 176.870 0.004 0.000 1.086 9 L CA 1.436 56.282 54.840 0.011 0.000 0.760 9 L CB -0.332 41.761 42.059 0.057 0.000 0.910 9 L HN 0.290 nan 8.230 nan 0.000 0.437 10 L N -0.850 120.378 121.223 0.009 0.000 2.291 10 L HA -0.051 4.286 4.340 -0.006 0.000 0.214 10 L C 0.725 177.592 176.870 -0.005 0.000 1.120 10 L CA 0.332 55.176 54.840 0.007 0.000 0.799 10 L CB -0.538 41.529 42.059 0.013 0.000 0.925 10 L HN 0.126 nan 8.230 nan 0.000 0.446 11 T N 1.519 116.063 114.554 -0.018 0.000 2.743 11 T HA 0.280 4.627 4.350 -0.006 0.000 0.290 11 T C 0.423 175.100 174.700 -0.039 0.000 0.908 11 T CA -0.061 62.019 62.100 -0.033 0.000 1.092 11 T CB 0.457 69.296 68.868 -0.049 0.000 0.882 11 T HN 0.378 nan 8.240 nan 0.000 0.531 12 E N 2.788 122.969 120.200 -0.033 0.000 2.349 12 E HA 0.273 4.619 4.350 -0.006 0.000 0.262 12 E C 0.045 176.619 176.600 -0.044 0.000 1.088 12 E CA -0.742 55.641 56.400 -0.029 0.000 0.899 12 E CB 0.458 30.148 29.700 -0.016 0.000 1.044 12 E HN 0.802 nan 8.360 nan 0.000 0.420 13 E N 0.398 120.576 120.200 -0.037 0.000 2.366 13 E HA 0.285 4.631 4.350 -0.006 0.000 0.266 13 E C -0.031 176.540 176.600 -0.047 0.000 1.051 13 E CA -0.107 56.266 56.400 -0.046 0.000 0.884 13 E CB 0.855 30.535 29.700 -0.033 0.000 1.006 13 E HN 0.567 nan 8.360 nan 0.000 0.417 14 S N 3.991 119.647 115.700 -0.072 0.000 2.593 14 S HA -0.019 4.448 4.470 -0.006 0.000 0.300 14 S C -1.732 172.846 174.600 -0.037 0.000 1.267 14 S CA -0.971 57.176 58.200 -0.088 0.000 1.065 14 S CB 0.505 63.635 63.200 -0.117 0.000 0.807 14 S HN 0.416 nan 8.310 nan 0.000 0.499 15 P HA -0.091 nan 4.420 nan 0.000 0.219 15 P C 1.101 178.424 177.300 0.039 0.000 1.146 15 P CA 1.180 64.290 63.100 0.017 0.000 0.808 15 P CB 0.045 31.760 31.700 0.025 0.000 0.779 16 I N -1.229 119.358 120.570 0.028 0.000 2.233 16 I HA -0.178 3.988 4.170 -0.006 0.000 0.243 16 I C 2.536 178.687 176.117 0.057 0.000 1.093 16 I CA 1.059 62.393 61.300 0.056 0.000 1.380 16 I CB -0.357 37.679 38.000 0.061 0.000 1.067 16 I HN -0.193 nan 8.210 nan 0.000 0.413 17 R N 1.864 122.380 120.500 0.028 0.000 2.152 17 R HA -0.114 4.222 4.340 -0.006 0.000 0.232 17 R C 1.940 178.271 176.300 0.052 0.000 1.117 17 R CA 1.476 57.593 56.100 0.029 0.000 0.981 17 R CB -0.347 29.950 30.300 -0.005 0.000 0.870 17 R HN 0.244 nan 8.270 nan 0.000 0.451 18 K N -0.180 120.261 120.400 0.069 0.000 2.442 18 K HA -0.031 4.285 4.320 -0.006 0.000 0.198 18 K C 1.405 178.151 176.600 0.242 0.000 1.042 18 K CA 0.851 57.212 56.287 0.124 0.000 0.958 18 K CB 0.035 32.608 32.500 0.121 0.000 0.766 18 K HN 0.249 nan 8.250 nan 0.000 0.474 19 L N -0.021 121.322 121.223 0.199 0.000 2.529 19 L HA -0.038 4.298 4.340 -0.006 0.000 0.223 19 L C 1.933 178.939 176.870 0.226 0.000 1.113 19 L CA 0.010 55.009 54.840 0.266 0.000 0.861 19 L CB 0.002 42.138 42.059 0.128 0.000 1.012 19 L HN -0.087 nan 8.230 nan 0.000 0.461 20 V N 0.878 120.870 119.914 0.130 0.000 2.287 20 V HA -0.168 3.948 4.120 -0.006 0.000 0.248 20 V C -0.160 175.947 176.094 0.021 0.000 1.053 20 V CA 1.997 64.344 62.300 0.077 0.000 1.027 20 V CB -1.475 30.377 31.823 0.048 0.000 0.646 20 V HN 0.355 nan 8.190 nan 0.000 0.447 21 P HA -0.119 nan 4.420 nan 0.000 0.216 21 P C 1.525 178.668 177.300 -0.263 0.000 1.150 21 P CA 1.546 64.505 63.100 -0.235 0.000 0.837 21 P CB -0.138 31.295 31.700 -0.445 0.000 0.786 22 F N -0.255 119.693 119.950 -0.003 0.000 2.259 22 F HA 0.000 4.524 4.527 -0.006 0.000 0.298 22 F C 2.454 178.240 175.800 -0.023 0.000 1.088 22 F CA 1.021 59.013 58.000 -0.013 0.000 1.358 22 F CB -1.416 37.576 39.000 -0.013 0.000 1.040 22 F HN -0.108 nan 8.300 nan 0.000 0.505 23 A N -0.242 122.662 122.820 0.139 0.000 1.872 23 A HA -0.084 4.232 4.320 -0.006 0.000 0.214 23 A C 1.299 178.910 177.584 0.045 0.000 1.187 23 A CA 0.610 52.690 52.037 0.072 0.000 0.614 23 A CB -0.709 18.341 19.000 0.083 0.000 0.826 23 A HN 0.316 nan 8.150 nan 0.000 0.442 27 K N 0.692 121.084 120.400 -0.014 0.000 2.148 27 K HA 0.033 4.350 4.320 -0.006 0.000 0.204 27 K C 1.838 178.427 176.600 -0.020 0.000 1.050 27 K CA 1.897 58.175 56.287 -0.014 0.000 0.942 27 K CB -0.552 31.950 32.500 0.003 0.000 0.724 27 K HN 0.347 nan 8.250 nan 0.000 0.446 28 K N 1.587 121.976 120.400 -0.018 0.000 2.147 28 K HA -0.056 4.261 4.320 -0.006 0.000 0.205 28 K C 2.176 178.762 176.600 -0.024 0.000 1.049 28 K CA 1.549 57.824 56.287 -0.020 0.000 0.936 28 K CB -0.791 31.698 32.500 -0.020 0.000 0.722 28 K HN 0.270 nan 8.250 nan 0.000 0.446 29 R N -1.091 119.392 120.500 -0.029 0.000 2.323 29 R HA 0.262 4.598 4.340 -0.006 0.000 0.198 29 R C 1.414 177.689 176.300 -0.042 0.000 0.988 29 R CA 0.232 56.311 56.100 -0.036 0.000 1.041 29 R CB -0.983 29.292 30.300 -0.042 0.000 0.926 29 R HN 1.341 nan 8.270 nan 0.000 0.476 30 G N 0.002 108.778 108.800 -0.040 0.000 2.370 30 G HA2 -0.206 3.751 3.960 -0.006 0.000 0.268 30 G HA3 -0.206 3.751 3.960 -0.006 0.000 0.268 30 G C -0.255 174.612 174.900 -0.056 0.000 1.122 30 G CA -0.026 45.049 45.100 -0.043 0.000 0.963 30 G HN 0.378 nan 8.290 nan 0.000 0.500 31 V N -0.181 119.697 119.914 -0.060 0.000 2.487 31 V HA 0.880 4.997 4.120 -0.006 0.000 0.298 31 V C 0.763 176.805 176.094 -0.087 0.000 1.028 31 V CA -0.277 61.974 62.300 -0.080 0.000 0.860 31 V CB 1.504 33.273 31.823 -0.090 0.000 0.991 31 V HN 1.041 nan 8.190 nan 0.000 0.427 32 R N 5.088 125.520 120.500 -0.114 0.000 2.242 32 R HA 0.661 4.997 4.340 -0.006 0.000 0.334 32 R C -0.477 175.665 176.300 -0.263 0.000 1.071 32 R CA -0.067 55.936 56.100 -0.162 0.000 0.922 32 R CB -0.110 30.086 30.300 -0.173 0.000 1.023 32 R HN 0.761 nan 8.270 nan 0.000 0.458 33 I N 3.438 123.888 120.570 -0.201 0.000 2.353 33 I HA 0.265 4.431 4.170 -0.006 0.000 0.293 33 I C -0.046 175.919 176.117 -0.255 0.000 0.992 33 I CA -1.014 60.141 61.300 -0.242 0.000 1.268 33 I CB 1.600 39.463 38.000 -0.228 0.000 1.387 33 I HN 0.618 nan 8.210 nan 0.000 0.478 34 H N 5.463 124.500 119.070 -0.055 0.000 2.761 34 H HA 0.227 4.780 4.556 -0.006 0.000 0.284 34 H C -0.671 174.631 175.328 -0.043 0.000 1.105 34 H CA -0.548 55.505 56.048 0.009 0.000 1.352 34 H CB 0.190 29.956 29.762 0.007 0.000 1.423 34 H HN 0.460 nan 8.280 nan 0.000 0.464 35 H N 3.906 123.041 119.070 0.109 0.000 3.004 35 H HA 0.096 4.648 4.556 -0.006 0.000 0.267 35 H C 0.890 176.273 175.328 0.092 0.000 1.165 35 H CA -0.090 56.009 56.048 0.085 0.000 1.450 35 H CB 0.390 30.190 29.762 0.064 0.000 1.488 35 H HN 0.515 nan 8.280 nan 0.000 0.478 36 L N 2.484 123.798 121.223 0.151 0.000 3.014 36 L HA 0.102 4.439 4.340 -0.006 0.000 0.263 36 L C 1.187 178.152 176.870 0.157 0.000 1.207 36 L CA -0.082 54.839 54.840 0.135 0.000 1.017 36 L CB 0.085 42.197 42.059 0.089 0.000 1.360 36 L HN 0.624 nan 8.230 nan 0.000 0.560 37 N N 0.615 119.419 118.700 0.174 0.000 2.356 37 N HA 0.100 4.836 4.740 -0.006 0.000 0.178 37 N C 0.449 176.097 175.510 0.229 0.000 1.075 37 N CA 0.206 53.364 53.050 0.181 0.000 0.889 37 N CB 0.881 39.457 38.487 0.149 0.000 0.999 37 N HN 0.252 nan 8.380 nan 0.000 0.464 38 I N -0.015 120.703 120.570 0.247 0.000 2.530 38 I HA 0.344 4.510 4.170 -0.006 0.000 0.297 38 I C 0.661 176.976 176.117 0.329 0.000 1.011 38 I CA -1.273 60.185 61.300 0.263 0.000 1.107 38 I CB 2.231 40.349 38.000 0.197 0.000 1.285 38 I HN -0.042 nan 8.210 nan 0.000 0.436 39 G N 3.354 112.415 108.800 0.435 0.000 3.414 39 G HA2 0.037 3.993 3.960 -0.006 0.000 0.258 39 G HA3 0.037 3.993 3.960 -0.006 0.000 0.258 39 G C 0.224 175.370 174.900 0.410 0.000 1.348 39 G CA -0.058 45.397 45.100 0.592 0.000 1.319 39 G HN 0.527 nan 8.290 nan 0.000 0.555 40 Q N 1.388 121.328 119.800 0.233 0.000 2.349 40 Q HA 0.379 4.715 4.340 -0.006 0.000 0.254 40 Q C -2.439 173.596 176.000 0.058 0.000 0.980 40 Q CA -2.272 53.618 55.803 0.145 0.000 0.924 40 Q CB 1.203 30.000 28.738 0.099 0.000 1.209 40 Q HN 0.045 nan 8.270 nan 0.000 0.445 41 P HA 0.040 nan 4.420 nan 0.000 0.269 41 P C -0.495 176.805 177.300 -0.001 0.000 1.209 41 P CA -0.035 63.048 63.100 -0.028 0.000 0.776 41 P CB 0.729 32.471 31.700 0.070 0.000 0.876 42 D N 1.719 122.099 120.400 -0.032 0.000 2.349 42 D HA 0.004 4.640 4.640 -0.006 0.000 0.214 42 D C 0.334 176.631 176.300 -0.005 0.000 1.063 42 D CA 0.284 54.274 54.000 -0.018 0.000 0.847 42 D CB -0.433 40.347 40.800 -0.034 0.000 0.933 42 D HN 0.228 nan 8.370 nan 0.000 0.513 43 L N 0.966 122.189 121.223 0.000 0.000 2.456 43 L HA 0.112 4.448 4.340 -0.006 0.000 0.272 43 L C 0.715 177.635 176.870 0.082 0.000 1.189 43 L CA -0.518 54.344 54.840 0.037 0.000 0.846 43 L CB 0.534 42.622 42.059 0.048 0.000 1.111 43 L HN -0.239 nan 8.230 nan 0.000 0.475 44 K N 1.150 121.609 120.400 0.098 0.000 2.448 44 K HA 0.077 4.394 4.320 -0.006 0.000 0.278 44 K C 0.101 176.787 176.600 0.143 0.000 1.009 44 K CA -0.372 55.980 56.287 0.108 0.000 0.995 44 K CB 0.453 33.009 32.500 0.094 0.000 0.917 44 K HN 0.591 nan 8.250 nan 0.000 0.481 45 T N 5.581 120.220 114.554 0.141 0.000 2.853 45 T HA 0.141 4.488 4.350 -0.006 0.000 0.298 45 T C -2.053 172.730 174.700 0.137 0.000 0.978 45 T CA -0.904 61.250 62.100 0.090 0.000 1.152 45 T CB 0.312 69.180 68.868 -0.000 0.000 0.914 45 T HN 0.381 nan 8.240 nan 0.000 0.539 46 P HA 0.049 nan 4.420 nan 0.000 0.264 46 P C 1.018 178.383 177.300 0.109 0.000 1.183 46 P CA -0.101 63.016 63.100 0.029 0.000 0.763 46 P CB 0.548 32.138 31.700 -0.184 0.000 0.807 47 E N 1.928 122.217 120.200 0.148 0.000 2.160 47 E HA -0.140 4.207 4.350 -0.006 0.000 0.195 47 E C 1.814 178.523 176.600 0.181 0.000 0.991 47 E CA 0.877 57.420 56.400 0.238 0.000 0.810 47 E CB -0.434 29.335 29.700 0.115 0.000 0.742 47 E HN 0.252 nan 8.360 nan 0.000 0.466 48 V N 0.838 120.781 119.914 0.050 0.000 2.453 48 V HA -0.273 3.844 4.120 -0.006 0.000 0.252 48 V C 2.049 178.128 176.094 -0.024 0.000 1.068 48 V CA 1.831 64.125 62.300 -0.010 0.000 1.070 48 V CB -0.512 31.260 31.823 -0.085 0.000 0.664 48 V HN 0.219 nan 8.190 nan 0.000 0.461 49 F N 0.454 120.270 119.950 -0.223 0.000 2.095 49 F HA -0.183 4.340 4.527 -0.006 0.000 0.298 49 F C 1.811 177.409 175.800 -0.336 0.000 1.104 49 F CA 2.342 60.122 58.000 -0.367 0.000 1.232 49 F CB -0.412 38.249 39.000 -0.564 0.000 0.987 49 F HN 0.281 nan 8.300 nan 0.000 0.475 50 F N 0.321 120.306 119.950 0.059 0.000 2.234 50 F HA -0.023 4.501 4.527 -0.006 0.000 0.296 50 F C 2.413 178.189 175.800 -0.039 0.000 1.089 50 F CA 1.172 59.161 58.000 -0.019 0.000 1.343 50 F CB -1.019 38.015 39.000 0.056 0.000 1.040 50 F HN -0.021 nan 8.300 nan 0.000 0.498 51 E N 0.781 121.072 120.200 0.152 0.000 2.031 51 E HA -0.172 4.175 4.350 -0.006 0.000 0.193 51 E C 2.314 178.955 176.600 0.068 0.000 0.994 51 E CA 1.337 57.801 56.400 0.107 0.000 0.800 51 E CB -0.081 29.658 29.700 0.065 0.000 0.752 51 E HN -0.018 nan 8.360 nan 0.000 0.447 52 R N 0.182 120.662 120.500 -0.034 0.000 2.091 52 R HA -0.112 4.225 4.340 -0.006 0.000 0.238 52 R C 2.563 178.806 176.300 -0.096 0.000 1.136 52 R CA 1.453 57.505 56.100 -0.081 0.000 0.959 52 R CB -0.826 29.384 30.300 -0.150 0.000 0.856 52 R HN 0.390 nan 8.270 nan 0.000 0.437 53 I N -0.487 119.995 120.570 -0.146 0.000 2.202 53 I HA -0.308 3.858 4.170 -0.006 0.000 0.242 53 I C 2.387 178.494 176.117 -0.017 0.000 1.091 53 I CA 1.267 62.484 61.300 -0.138 0.000 1.368 53 I CB -0.429 37.442 38.000 -0.216 0.000 1.058 53 I HN 0.069 nan 8.210 nan 0.000 0.410 54 Y N 1.903 122.168 120.300 -0.058 0.000 2.181 54 Y HA -0.254 4.293 4.550 -0.005 0.000 0.288 54 Y C 2.400 178.282 175.900 -0.031 0.000 1.146 54 Y CA 1.749 59.833 58.100 -0.027 0.000 1.164 54 Y CB -0.182 38.278 38.460 -0.000 0.000 0.982 54 Y HN 0.170 nan 8.280 nan 0.000 0.515 55 E N -0.422 119.777 120.200 -0.002 0.000 2.150 55 E HA -0.146 4.201 4.350 -0.006 0.000 0.193 55 E C 0.287 176.822 176.600 -0.109 0.000 0.985 55 E CA 1.007 57.363 56.400 -0.072 0.000 0.814 55 E CB -0.059 29.645 29.700 0.007 0.000 0.752 55 E HN 0.386 nan 8.360 nan 0.000 0.466 56 N N 1.157 119.802 118.700 -0.091 0.000 2.610 56 N HA 0.060 4.796 4.740 -0.006 0.000 0.309 56 N C -0.998 174.457 175.510 -0.092 0.000 1.536 56 N CA -0.025 52.977 53.050 -0.079 0.000 0.954 56 N CB 0.607 39.061 38.487 -0.056 0.000 1.310 56 N HN -0.021 nan 8.380 nan 0.000 0.502 57 K N 2.365 122.691 120.400 -0.124 0.000 2.378 57 K HA 0.139 4.456 4.320 -0.006 0.000 0.288 57 K C -2.096 174.455 176.600 -0.081 0.000 1.057 57 K CA -0.959 55.259 56.287 -0.115 0.000 0.971 57 K CB 0.483 32.891 32.500 -0.152 0.000 0.975 57 K HN 0.107 nan 8.250 nan 0.000 0.475 58 P HA 0.169 nan 4.420 nan 0.000 0.282 58 P C 0.290 177.578 177.300 -0.021 0.000 1.249 58 P CA -0.110 62.974 63.100 -0.026 0.000 0.806 58 P CB 1.447 33.110 31.700 -0.062 0.000 0.984 59 E N 1.461 121.670 120.200 0.016 0.000 2.150 59 E HA 0.026 4.372 4.350 -0.006 0.000 0.193 59 E C 0.753 177.363 176.600 0.016 0.000 0.985 59 E CA 1.027 57.433 56.400 0.009 0.000 0.814 59 E CB -0.294 29.416 29.700 0.018 0.000 0.752 59 E HN 0.363 nan 8.360 nan 0.000 0.466 60 V N 0.774 120.722 119.914 0.055 0.000 2.487 60 V HA 0.349 4.465 4.120 -0.006 0.000 0.298 60 V C -0.174 175.920 176.094 -0.000 0.000 1.028 60 V CA -0.854 61.482 62.300 0.060 0.000 0.860 60 V CB 1.979 33.879 31.823 0.128 0.000 0.991 60 V HN 0.231 nan 8.190 nan 0.000 0.427 61 V N 6.768 126.628 119.914 -0.090 0.000 2.229 61 V HA 0.155 4.272 4.120 -0.006 0.000 0.245 61 V C -0.005 175.963 176.094 -0.210 0.000 1.243 61 V CA -0.319 61.849 62.300 -0.220 0.000 1.176 61 V CB -1.348 30.378 31.823 -0.162 0.000 1.323 61 V HN 0.799 nan 8.190 nan 0.000 0.499 62 Y N 2.367 122.624 120.300 -0.073 0.000 2.334 62 Y HA 0.674 5.222 4.550 -0.003 0.000 0.325 62 Y C -0.240 175.630 175.900 -0.049 0.000 1.308 62 Y CA -2.198 55.852 58.100 -0.085 0.000 1.389 62 Y CB 0.136 38.595 38.460 -0.003 0.000 1.328 62 Y HN 0.357 nan 8.280 nan 0.000 0.532 63 Y N 1.407 121.877 120.300 0.284 0.000 2.402 63 Y HA 0.265 4.810 4.550 -0.008 0.000 0.333 63 Y C 1.035 177.128 175.900 0.323 0.000 1.076 63 Y CA -0.124 58.095 58.100 0.198 0.000 1.299 63 Y CB 0.397 38.928 38.460 0.120 0.000 1.197 63 Y HN 0.821 nan 8.280 nan 0.000 0.517 64 S N 2.717 118.674 115.700 0.428 0.000 2.640 64 S HA 0.113 4.579 4.470 -0.006 0.000 0.262 64 S C 0.031 174.812 174.600 0.302 0.000 1.232 64 S CA -0.836 57.609 58.200 0.409 0.000 0.988 64 S CB 0.343 63.729 63.200 0.311 0.000 1.034 64 S HN 0.781 nan 8.310 nan 0.000 0.569 65 H N 0.392 119.572 119.070 0.184 0.000 2.897 65 H HA 0.104 4.657 4.556 -0.004 0.000 0.347 65 H C 1.214 176.611 175.328 0.115 0.000 1.068 65 H CA 0.839 56.963 56.048 0.127 0.000 1.426 65 H CB 0.627 30.471 29.762 0.136 0.000 1.410 65 H HN 0.728 nan 8.280 nan 0.000 0.597 66 S N 3.584 119.196 115.700 -0.147 0.000 2.387 66 S HA -0.209 4.258 4.470 -0.006 0.000 0.230 66 S C 2.055 176.735 174.600 0.134 0.000 1.035 66 S CA 1.343 59.528 58.200 -0.025 0.000 1.014 66 S CB -0.166 62.947 63.200 -0.145 0.000 0.836 66 S HN 0.733 nan 8.310 nan 0.000 0.466 67 A N 0.658 123.672 122.820 0.322 0.000 2.206 67 A HA 0.506 4.823 4.320 -0.006 0.000 0.211 67 A C 1.106 178.821 177.584 0.219 0.000 1.158 67 A CA 0.762 52.955 52.037 0.261 0.000 0.761 67 A CB -0.696 18.473 19.000 0.282 0.000 0.801 67 A HN 0.920 nan 8.150 nan 0.000 0.473 68 G N -0.742 108.217 108.800 0.266 0.000 2.497 68 G HA2 0.084 4.041 3.960 -0.006 0.000 0.686 68 G HA3 0.084 4.041 3.960 -0.006 0.000 0.686 68 G C -0.197 174.837 174.900 0.224 0.000 1.288 68 G CA -0.568 44.658 45.100 0.210 0.000 0.899 68 G HN 1.210 nan 8.290 nan 0.000 0.608 69 I N -1.139 119.548 120.570 0.195 0.000 2.710 69 I HA 0.140 4.306 4.170 -0.006 0.000 0.286 69 I C 1.593 177.820 176.117 0.184 0.000 1.181 69 I CA -0.609 60.813 61.300 0.205 0.000 1.430 69 I CB 0.640 38.742 38.000 0.169 0.000 1.367 69 I HN 0.783 nan 8.210 nan 0.000 0.577 70 W N 5.649 126.961 121.300 0.021 0.000 2.321 70 W HA -0.223 4.434 4.660 -0.005 0.000 0.306 70 W C 1.743 178.278 176.519 0.025 0.000 1.217 70 W CA 2.138 59.479 57.345 -0.007 0.000 1.257 70 W CB 0.077 29.514 29.460 -0.037 0.000 1.145 70 W HN 0.761 nan 8.180 nan 0.000 0.509 71 E N 0.174 120.422 120.200 0.081 0.000 2.110 71 E HA -0.262 4.085 4.350 -0.006 0.000 0.193 71 E C 2.022 178.573 176.600 -0.082 0.000 0.988 71 E CA 1.400 57.792 56.400 -0.015 0.000 0.804 71 E CB -0.574 29.157 29.700 0.051 0.000 0.745 71 E HN 0.195 nan 8.360 nan 0.000 0.458 72 L N 1.230 122.432 121.223 -0.035 0.000 2.109 72 L HA -0.089 4.248 4.340 -0.006 0.000 0.207 72 L C 2.052 178.951 176.870 0.048 0.000 1.086 72 L CA 1.511 56.340 54.840 -0.017 0.000 0.760 72 L CB -0.093 42.002 42.059 0.059 0.000 0.910 72 L HN -0.110 nan 8.230 nan 0.000 0.437 73 R N -0.414 120.059 120.500 -0.044 0.000 2.096 73 R HA -0.128 4.208 4.340 -0.006 0.000 0.235 73 R C 2.093 178.282 176.300 -0.186 0.000 1.127 73 R CA 1.642 57.682 56.100 -0.101 0.000 0.968 73 R CB -0.324 29.790 30.300 -0.311 0.000 0.861 73 R HN 0.511 nan 8.270 nan 0.000 0.440 74 E N 0.538 120.530 120.200 -0.346 0.000 2.107 74 E HA -0.120 4.227 4.350 -0.006 0.000 0.191 74 E C 2.082 178.640 176.600 -0.070 0.000 0.982 74 E CA 0.940 57.188 56.400 -0.252 0.000 0.809 74 E CB -0.056 29.479 29.700 -0.274 0.000 0.756 74 E HN 0.349 nan 8.360 nan 0.000 0.459 75 A N 0.876 123.654 122.820 -0.070 0.000 1.902 75 A HA -0.183 4.133 4.320 -0.006 0.000 0.217 75 A C 1.882 179.466 177.584 0.001 0.000 1.181 75 A CA 1.217 53.211 52.037 -0.071 0.000 0.623 75 A CB -0.752 18.139 19.000 -0.182 0.000 0.818 75 A HN 0.161 nan 8.150 nan 0.000 0.443 76 F N 0.147 120.133 119.950 0.060 0.000 2.134 76 F HA -0.084 4.439 4.527 -0.007 0.000 0.299 76 F C 2.819 178.776 175.800 0.262 0.000 1.097 76 F CA 1.059 59.165 58.000 0.176 0.000 1.264 76 F CB -0.600 38.468 39.000 0.114 0.000 1.001 76 F HN 0.260 nan 8.300 nan 0.000 0.479 77 A N -0.646 122.348 122.820 0.291 0.000 1.883 77 A HA -0.195 4.121 4.320 -0.006 0.000 0.217 77 A C 2.393 180.097 177.584 0.200 0.000 1.186 77 A CA 2.228 54.379 52.037 0.190 0.000 0.624 77 A CB -1.167 17.859 19.000 0.044 0.000 0.822 77 A HN 0.322 nan 8.150 nan 0.000 0.444 78 S N -1.775 114.014 115.700 0.148 0.000 2.383 78 S HA -0.145 4.322 4.470 -0.006 0.000 0.227 78 S C 1.782 176.462 174.600 0.134 0.000 1.026 78 S CA 1.350 59.617 58.200 0.112 0.000 0.981 78 S CB -0.563 62.681 63.200 0.074 0.000 0.818 78 S HN 0.702 nan 8.310 nan 0.000 0.472 79 Y N 1.264 121.623 120.300 0.099 0.000 2.097 79 Y HA -0.271 4.275 4.550 -0.006 0.000 0.282 79 Y C 1.981 177.887 175.900 0.009 0.000 1.152 79 Y CA 1.541 59.674 58.100 0.055 0.000 1.136 79 Y CB -0.723 37.777 38.460 0.066 0.000 0.975 79 Y HN 0.211 nan 8.280 nan 0.000 0.498 80 Y N 0.599 120.941 120.300 0.069 0.000 2.256 80 Y HA -0.222 4.325 4.550 -0.006 0.000 0.288 80 Y C 2.692 178.535 175.900 -0.095 0.000 1.155 80 Y CA 2.557 60.643 58.100 -0.023 0.000 1.203 80 Y CB -0.777 37.765 38.460 0.136 0.000 0.980 80 Y HN 0.247 nan 8.280 nan 0.000 0.530 81 K N 0.584 121.026 120.400 0.069 0.000 2.044 81 K HA -0.081 4.236 4.320 -0.006 0.000 0.204 81 K C 2.086 178.653 176.600 -0.054 0.000 1.049 81 K CA 1.464 57.764 56.287 0.023 0.000 0.945 81 K CB -0.819 31.706 32.500 0.042 0.000 0.724 81 K HN 0.383 nan 8.250 nan 0.000 0.440 82 R N -0.480 119.963 120.500 -0.096 0.000 2.057 82 R HA -0.072 4.265 4.340 -0.006 0.000 0.229 82 R C 2.537 178.710 176.300 -0.212 0.000 1.136 82 R CA 1.761 57.792 56.100 -0.115 0.000 0.952 82 R CB -0.059 30.198 30.300 -0.072 0.000 0.848 82 R HN 0.350 nan 8.270 nan 0.000 0.430 83 R N -0.156 120.076 120.500 -0.447 0.000 2.128 83 R HA 0.078 4.414 4.340 -0.006 0.000 0.211 83 R C 1.555 177.592 176.300 -0.439 0.000 1.067 83 R CA 1.269 57.029 56.100 -0.567 0.000 1.010 83 R CB 0.231 29.866 30.300 -1.108 0.000 0.922 83 R HN 0.205 nan 8.270 nan 0.000 0.457 84 Q N 0.601 120.137 119.800 -0.439 0.000 2.319 84 Q HA 0.191 4.527 4.340 -0.006 0.000 0.202 84 Q C -0.307 175.671 176.000 -0.037 0.000 0.896 84 Q CA 0.107 55.807 55.803 -0.171 0.000 0.942 84 Q CB 0.477 29.141 28.738 -0.124 0.000 1.083 84 Q HN 0.285 nan 8.270 nan 0.000 0.510 85 R N -0.632 119.833 120.500 -0.058 0.000 3.525 85 R HA -0.127 4.210 4.340 -0.006 0.000 0.276 85 R C -0.781 175.537 176.300 0.031 0.000 1.116 85 R CA 0.327 56.420 56.100 -0.012 0.000 0.745 85 R CB -2.460 27.834 30.300 -0.010 0.000 1.185 85 R HN -0.051 nan 8.270 nan 0.000 0.454 86 V N 0.729 120.687 119.914 0.074 0.000 2.495 86 V HA 0.227 4.344 4.120 -0.006 0.000 0.298 86 V C 0.073 176.221 176.094 0.091 0.000 1.031 86 V CA -0.755 61.607 62.300 0.103 0.000 0.871 86 V CB 2.136 34.080 31.823 0.201 0.000 0.988 86 V HN 0.037 nan 8.190 nan 0.000 0.432 87 D N 3.969 124.402 120.400 0.055 0.000 2.393 87 D HA 0.396 5.033 4.640 -0.006 0.000 0.232 87 D C -0.165 176.154 176.300 0.032 0.000 1.192 87 D CA 0.250 54.276 54.000 0.043 0.000 0.882 87 D CB 1.264 42.082 40.800 0.030 0.000 1.038 87 D HN 0.430 nan 8.370 nan 0.000 0.499 88 V N -0.126 119.812 119.914 0.039 0.000 2.769 88 V HA 0.597 4.714 4.120 -0.006 0.000 0.312 88 V C -0.018 176.083 176.094 0.012 0.000 1.061 88 V CA -1.036 61.268 62.300 0.006 0.000 0.931 88 V CB 2.655 34.456 31.823 -0.038 0.000 1.010 88 V HN 0.024 nan 8.190 nan 0.000 0.433 89 K N 3.041 123.438 120.400 -0.004 0.000 2.123 89 K HA 0.526 4.843 4.320 -0.006 0.000 0.248 89 K C -2.047 174.524 176.600 -0.048 0.000 0.969 89 K CA -2.328 53.957 56.287 -0.004 0.000 0.882 89 K CB 1.969 34.482 32.500 0.021 0.000 1.080 89 K HN 0.359 nan 8.250 nan 0.000 0.441 90 P HA -0.110 nan 4.420 nan 0.000 0.218 90 P C 0.392 177.590 177.300 -0.170 0.000 1.148 90 P CA 1.210 64.141 63.100 -0.281 0.000 0.822 90 P CB 0.391 31.646 31.700 -0.741 0.000 0.784 91 E N -0.614 119.573 120.200 -0.020 0.000 2.265 91 E HA -0.133 4.213 4.350 -0.006 0.000 0.196 91 E C 1.292 177.896 176.600 0.006 0.000 0.996 91 E CA 0.967 57.399 56.400 0.054 0.000 0.832 91 E CB -1.062 28.696 29.700 0.097 0.000 0.756 91 E HN 0.462 nan 8.360 nan 0.000 0.491 92 N N -0.557 118.126 118.700 -0.027 0.000 2.412 92 N HA 0.026 4.762 4.740 -0.006 0.000 0.184 92 N C -0.617 174.845 175.510 -0.080 0.000 1.101 92 N CA -0.091 52.932 53.050 -0.046 0.000 0.881 92 N CB 0.721 39.176 38.487 -0.053 0.000 0.969 92 N HN -0.092 nan 8.380 nan 0.000 0.459 93 V N 1.739 121.600 119.914 -0.089 0.000 2.472 93 V HA 0.353 4.470 4.120 -0.006 0.000 0.290 93 V C -0.574 175.467 176.094 -0.089 0.000 1.037 93 V CA -0.791 61.434 62.300 -0.125 0.000 0.908 93 V CB 1.791 33.542 31.823 -0.119 0.000 0.985 93 V HN 0.028 nan 8.190 nan 0.000 0.454 94 L N 6.108 127.267 121.223 -0.107 0.000 2.372 94 L HA 0.588 4.925 4.340 -0.006 0.000 0.273 94 L C -0.389 176.440 176.870 -0.068 0.000 0.989 94 L CA -0.032 54.783 54.840 -0.040 0.000 0.841 94 L CB 1.721 43.772 42.059 -0.014 0.000 1.225 94 L HN 0.448 nan 8.230 nan 0.000 0.414 95 V N 3.999 123.905 119.914 -0.013 0.000 2.614 95 V HA 0.551 4.668 4.120 -0.006 0.000 0.291 95 V C 0.730 176.855 176.094 0.052 0.000 1.049 95 V CA 0.357 62.658 62.300 0.002 0.000 1.038 95 V CB 0.988 32.877 31.823 0.110 0.000 0.980 95 V HN 0.938 nan 8.190 nan 0.000 0.481 96 T N 1.038 115.604 114.554 0.020 0.000 2.864 96 T HA 0.407 4.753 4.350 -0.006 0.000 0.289 96 T C -0.296 174.410 174.700 0.010 0.000 1.082 96 T CA -1.034 61.085 62.100 0.032 0.000 1.009 96 T CB 1.237 70.073 68.868 -0.053 0.000 1.234 96 T HN 0.375 nan 8.240 nan 0.000 0.526 97 N N 1.334 120.022 118.700 -0.019 0.000 2.819 97 N HA 0.505 5.242 4.740 -0.006 0.000 0.284 97 N C 0.775 176.259 175.510 -0.043 0.000 1.196 97 N CA 1.180 54.225 53.050 -0.010 0.000 1.114 97 N CB -0.470 38.014 38.487 -0.005 0.000 1.437 97 N HN 1.183 nan 8.380 nan 0.000 0.518 98 G N 0.177 108.969 108.800 -0.014 0.000 2.860 98 G HA2 -0.197 3.760 3.960 -0.006 0.000 0.553 98 G HA3 -0.197 3.760 3.960 -0.006 0.000 0.553 98 G C 1.049 175.897 174.900 -0.087 0.000 1.439 98 G CA -0.468 44.621 45.100 -0.019 0.000 0.879 98 G HN 0.522 nan 8.290 nan 0.000 0.545 99 G N -0.611 108.143 108.800 -0.076 0.000 2.432 99 G HA2 0.060 4.017 3.960 -0.006 0.000 0.219 99 G HA3 0.060 4.017 3.960 -0.006 0.000 0.219 99 G C 2.143 176.907 174.900 -0.226 0.000 1.135 99 G CA 2.033 47.060 45.100 -0.122 0.000 0.767 99 G HN 1.365 nan 8.290 nan 0.000 0.550 100 S N 0.212 115.793 115.700 -0.198 0.000 2.368 100 S HA -0.214 4.252 4.470 -0.006 0.000 0.226 100 S C 2.096 176.154 174.600 -0.904 0.000 1.044 100 S CA 1.710 59.630 58.200 -0.466 0.000 1.062 100 S CB -0.304 62.879 63.200 -0.027 0.000 0.931 100 S HN 0.665 nan 8.310 nan 0.000 0.440 101 E N 0.664 120.517 120.200 -0.579 0.000 2.107 101 E HA -0.035 4.312 4.350 -0.006 0.000 0.191 101 E C 2.157 178.238 176.600 -0.866 0.000 0.982 101 E CA 0.713 56.657 56.400 -0.760 0.000 0.809 101 E CB -0.203 29.123 29.700 -0.622 0.000 0.756 101 E HN 0.483 nan 8.360 nan 0.000 0.459 102 A N 0.862 123.364 122.820 -0.531 0.000 1.972 102 A HA -0.157 4.160 4.320 -0.006 0.000 0.219 102 A C 2.051 179.399 177.584 -0.392 0.000 1.169 102 A CA 1.061 52.894 52.037 -0.340 0.000 0.635 102 A CB -0.478 18.390 19.000 -0.221 0.000 0.810 102 A HN 0.287 nan 8.150 nan 0.000 0.446 103 I N -1.078 119.155 120.570 -0.561 0.000 2.233 103 I HA -0.184 3.983 4.170 -0.006 0.000 0.243 103 I C 2.372 177.960 176.117 -0.882 0.000 1.093 103 I CA 0.930 61.788 61.300 -0.738 0.000 1.380 103 I CB -0.273 37.314 38.000 -0.688 0.000 1.067 103 I HN 0.368 nan 8.210 nan 0.000 0.413 104 L N 0.612 121.370 121.223 -0.775 0.000 2.012 104 L HA -0.218 4.119 4.340 -0.006 0.000 0.210 104 L C 2.237 179.042 176.870 -0.107 0.000 1.073 104 L CA 2.062 56.673 54.840 -0.381 0.000 0.748 104 L CB -0.747 41.100 42.059 -0.354 0.000 0.891 104 L HN 0.036 nan 8.230 nan 0.000 0.431 105 F N -0.340 119.494 119.950 -0.193 0.000 2.134 105 F HA -0.127 4.397 4.527 -0.004 0.000 0.299 105 F C 2.687 178.415 175.800 -0.120 0.000 1.097 105 F CA 1.169 59.097 58.000 -0.120 0.000 1.264 105 F CB -1.618 37.314 39.000 -0.113 0.000 1.001 105 F HN 0.055 nan 8.300 nan 0.000 0.479 106 S N 0.363 116.054 115.700 -0.015 0.000 2.359 106 S HA -0.195 4.272 4.470 -0.006 0.000 0.223 106 S C 1.958 176.596 174.600 0.063 0.000 1.039 106 S CA 1.473 59.634 58.200 -0.065 0.000 1.042 106 S CB -0.702 62.392 63.200 -0.177 0.000 0.915 106 S HN 0.169 nan 8.310 nan 0.000 0.439 107 F N 1.834 121.773 119.950 -0.018 0.000 2.102 107 F HA -0.008 4.516 4.527 -0.006 0.000 0.298 107 F C 2.676 178.477 175.800 0.001 0.000 1.105 107 F CA 0.197 58.193 58.000 -0.006 0.000 1.239 107 F CB -1.509 37.509 39.000 0.030 0.000 0.991 107 F HN 0.202 nan 8.300 nan 0.000 0.474 108 A N -0.167 122.788 122.820 0.224 0.000 1.930 108 A HA -0.072 4.244 4.320 -0.006 0.000 0.217 108 A C 2.428 180.036 177.584 0.041 0.000 1.175 108 A CA 1.698 53.813 52.037 0.131 0.000 0.627 108 A CB -1.134 17.955 19.000 0.148 0.000 0.815 108 A HN 0.190 nan 8.150 nan 0.000 0.443 109 V N 0.629 120.547 119.914 0.007 0.000 2.453 109 V HA -0.205 3.912 4.120 -0.006 0.000 0.247 109 V C 2.401 178.410 176.094 -0.142 0.000 1.048 109 V CA 1.901 64.148 62.300 -0.087 0.000 1.049 109 V CB -0.643 31.119 31.823 -0.102 0.000 0.672 109 V HN 0.782 nan 8.190 nan 0.000 0.457 110 I N -1.708 118.790 120.570 -0.120 0.000 3.035 110 I HA 0.441 4.608 4.170 -0.006 0.000 0.271 110 I C 0.946 177.067 176.117 0.007 0.000 1.190 110 I CA 0.552 61.783 61.300 -0.116 0.000 1.472 110 I CB -0.002 37.905 38.000 -0.155 0.000 1.116 110 I HN 0.146 nan 8.210 nan 0.000 0.443 111 A N 1.446 124.277 122.820 0.017 0.000 2.374 111 A HA 0.643 4.960 4.320 -0.006 0.000 0.317 111 A C -0.819 176.770 177.584 0.009 0.000 1.094 111 A CA -0.766 51.280 52.037 0.015 0.000 0.765 111 A CB 0.906 19.904 19.000 -0.004 0.000 1.268 111 A HN 0.250 nan 8.150 nan 0.000 0.438 112 N N 0.631 119.333 118.700 0.003 0.000 2.476 112 N HA 0.499 5.235 4.740 -0.006 0.000 0.275 112 N C -2.826 172.687 175.510 0.005 0.000 1.190 112 N CA -1.544 51.507 53.050 0.003 0.000 0.977 112 N CB 0.371 38.858 38.487 -0.000 0.000 1.200 112 N HN 0.295 nan 8.380 nan 0.000 0.515 113 P HA 0.141 nan 4.420 nan 0.000 0.267 113 P C 0.694 177.996 177.300 0.004 0.000 1.205 113 P CA 0.530 63.636 63.100 0.011 0.000 0.765 113 P CB 0.397 32.108 31.700 0.017 0.000 0.828 114 G N 2.003 110.802 108.800 -0.002 0.000 2.232 114 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.226 114 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.226 114 G C 0.153 175.046 174.900 -0.012 0.000 0.996 114 G CA -0.303 44.795 45.100 -0.005 0.000 0.626 114 G HN 0.478 nan 8.290 nan 0.000 0.509 115 D N 1.171 121.561 120.400 -0.017 0.000 2.384 115 D HA 0.539 5.176 4.640 -0.006 0.000 0.244 115 D C 0.671 176.944 176.300 -0.045 0.000 1.251 115 D CA 0.230 54.217 54.000 -0.022 0.000 0.961 115 D CB 0.536 41.328 40.800 -0.014 0.000 1.116 115 D HN 0.556 nan 8.370 nan 0.000 0.484 116 E N -0.203 119.969 120.200 -0.047 0.000 2.227 116 E HA 0.606 4.952 4.350 -0.006 0.000 0.268 116 E C -0.547 175.993 176.600 -0.099 0.000 0.907 116 E CA -0.627 55.730 56.400 -0.073 0.000 0.786 116 E CB 2.239 31.914 29.700 -0.041 0.000 1.191 116 E HN 0.235 nan 8.360 nan 0.000 0.411 117 I N 3.004 123.476 120.570 -0.164 0.000 2.499 117 I HA 0.248 4.414 4.170 -0.006 0.000 0.288 117 I C -0.607 175.394 176.117 -0.194 0.000 1.048 117 I CA -0.713 60.470 61.300 -0.195 0.000 1.062 117 I CB 1.321 39.106 38.000 -0.358 0.000 1.238 117 I HN 0.308 nan 8.210 nan 0.000 0.426 118 L N 6.286 127.421 121.223 -0.146 0.000 2.397 118 L HA 0.471 4.808 4.340 -0.006 0.000 0.271 118 L C -0.226 176.523 176.870 -0.202 0.000 1.148 118 L CA -0.307 54.435 54.840 -0.163 0.000 0.825 118 L CB 1.385 43.370 42.059 -0.124 0.000 1.117 118 L HN 0.349 nan 8.230 nan 0.000 0.456 119 V N 4.820 124.581 119.914 -0.255 0.000 2.841 119 V HA 0.410 4.526 4.120 -0.006 0.000 0.310 119 V C -0.460 175.512 176.094 -0.203 0.000 1.090 119 V CA -0.614 61.510 62.300 -0.293 0.000 0.930 119 V CB 2.292 33.751 31.823 -0.607 0.000 1.014 119 V HN 0.511 nan 8.190 nan 0.000 0.425 120 L N 5.487 126.666 121.223 -0.073 0.000 2.283 120 L HA 0.499 4.836 4.340 -0.006 0.000 0.287 120 L C 0.410 177.353 176.870 0.121 0.000 1.073 120 L CA 0.110 54.965 54.840 0.024 0.000 0.822 120 L CB 0.819 42.931 42.059 0.089 0.000 1.186 120 L HN 0.688 nan 8.230 nan 0.000 0.436 121 E N 6.346 126.619 120.200 0.122 0.000 2.283 121 E HA 0.320 4.667 4.350 -0.006 0.000 0.278 121 E C -2.288 174.314 176.600 0.004 0.000 1.027 121 E CA -1.960 54.539 56.400 0.165 0.000 0.843 121 E CB 1.355 31.174 29.700 0.199 0.000 1.062 121 E HN 0.245 nan 8.360 nan 0.000 0.401 122 P HA 0.124 nan 4.420 nan 0.000 0.274 122 P C -1.027 176.223 177.300 -0.084 0.000 1.231 122 P CA 0.011 62.769 63.100 -0.570 0.000 0.790 122 P CB 0.326 31.441 31.700 -0.974 0.000 0.951 123 F N -0.589 119.318 119.950 -0.072 0.000 2.664 123 F HA 0.482 5.005 4.527 -0.006 0.000 0.317 123 F C -0.848 175.059 175.800 0.179 0.000 1.108 123 F CA -1.985 56.072 58.000 0.096 0.000 0.957 123 F CB 0.344 39.461 39.000 0.196 0.000 1.365 123 F HN 0.138 nan 8.300 nan 0.000 0.475 124 Y N 2.889 123.240 120.300 0.085 0.000 2.828 124 Y HA 0.341 4.888 4.550 -0.006 0.000 0.359 124 Y C 1.330 177.006 175.900 -0.374 0.000 1.258 124 Y CA -0.221 57.750 58.100 -0.214 0.000 1.652 124 Y CB 0.343 38.527 38.460 -0.461 0.000 1.232 124 Y HN 0.880 nan 8.280 nan 0.000 0.513 125 A N 4.573 126.870 122.820 -0.873 0.000 1.971 125 A HA -0.352 3.964 4.320 -0.006 0.000 0.222 125 A C 2.116 179.327 177.584 -0.622 0.000 1.182 125 A CA 2.247 53.763 52.037 -0.869 0.000 0.649 125 A CB -0.489 17.898 19.000 -1.022 0.000 0.818 125 A HN 0.843 nan 8.150 nan 0.000 0.458 126 N N -1.107 117.003 118.700 -0.983 0.000 2.364 126 N HA -0.151 4.585 4.740 -0.006 0.000 0.183 126 N C 1.190 176.449 175.510 -0.419 0.000 1.022 126 N CA 1.359 53.932 53.050 -0.793 0.000 0.883 126 N CB -0.599 37.347 38.487 -0.903 0.000 0.965 126 N HN 0.659 nan 8.380 nan 0.000 0.438 127 Y N 0.914 121.249 120.300 0.058 0.000 2.274 127 Y HA -0.097 4.450 4.550 -0.006 0.000 0.290 127 Y C 2.243 178.324 175.900 0.302 0.000 1.145 127 Y CA 0.530 58.892 58.100 0.437 0.000 1.203 127 Y CB -0.893 37.888 38.460 0.536 0.000 0.984 127 Y HN 0.109 nan 8.280 nan 0.000 0.533 128 N N 0.169 119.061 118.700 0.320 0.000 2.223 128 N HA -0.136 4.600 4.740 -0.006 0.000 0.185 128 N C 1.883 177.410 175.510 0.028 0.000 1.016 128 N CA 1.170 54.327 53.050 0.179 0.000 0.863 128 N CB -0.327 38.258 38.487 0.163 0.000 0.983 128 N HN 0.304 nan 8.380 nan 0.000 0.429 129 A N -0.397 122.321 122.820 -0.170 0.000 1.877 129 A HA -0.053 4.264 4.320 -0.006 0.000 0.216 129 A C 1.819 179.301 177.584 -0.170 0.000 1.186 129 A CA 1.119 52.985 52.037 -0.286 0.000 0.620 129 A CB -0.927 17.741 19.000 -0.552 0.000 0.822 129 A HN 0.305 nan 8.150 nan 0.000 0.443 130 F N 0.271 120.328 119.950 0.180 0.000 2.234 130 F HA 0.040 4.564 4.527 -0.006 0.000 0.299 130 F C 2.740 178.733 175.800 0.322 0.000 1.087 130 F CA 0.469 58.600 58.000 0.219 0.000 1.340 130 F CB -0.912 38.199 39.000 0.186 0.000 1.031 130 F HN 0.243 nan 8.300 nan 0.000 0.500 131 A N 0.417 123.520 122.820 0.472 0.000 1.902 131 A HA -0.184 4.132 4.320 -0.006 0.000 0.217 131 A C 2.261 179.914 177.584 0.116 0.000 1.181 131 A CA 1.563 53.720 52.037 0.201 0.000 0.623 131 A CB -0.625 18.360 19.000 -0.025 0.000 0.818 131 A HN 0.323 nan 8.150 nan 0.000 0.443 132 K N -0.456 119.998 120.400 0.091 0.000 2.097 132 K HA -0.035 4.281 4.320 -0.006 0.000 0.206 132 K C 1.766 178.412 176.600 0.076 0.000 1.049 132 K CA 1.469 57.790 56.287 0.055 0.000 0.933 132 K CB -0.352 32.162 32.500 0.023 0.000 0.717 132 K HN 0.535 nan 8.250 nan 0.000 0.442 133 I N 0.864 121.500 120.570 0.110 0.000 2.252 133 I HA -0.231 3.936 4.170 -0.006 0.000 0.245 133 I C 2.248 178.443 176.117 0.130 0.000 1.102 133 I CA 1.033 62.405 61.300 0.120 0.000 1.385 133 I CB -0.237 37.855 38.000 0.154 0.000 1.064 133 I HN 0.119 nan 8.210 nan 0.000 0.414 134 A N 0.208 123.128 122.820 0.166 0.000 2.208 134 A HA 0.252 4.569 4.320 -0.006 0.000 0.209 134 A C 1.876 179.515 177.584 0.092 0.000 1.161 134 A CA 0.807 52.934 52.037 0.149 0.000 0.782 134 A CB -0.639 18.492 19.000 0.217 0.000 0.816 134 A HN 0.580 nan 8.150 nan 0.000 0.477 135 G N -1.425 107.418 108.800 0.071 0.000 2.143 135 G HA2 -0.193 3.763 3.960 -0.006 0.000 0.248 135 G HA3 -0.193 3.763 3.960 -0.006 0.000 0.248 135 G C 0.128 175.036 174.900 0.013 0.000 0.991 135 G CA 0.264 45.388 45.100 0.039 0.000 0.689 135 G HN 0.784 nan 8.290 nan 0.000 0.522 136 V N 0.184 120.095 119.914 -0.004 0.000 2.539 136 V HA 0.595 4.711 4.120 -0.006 0.000 0.292 136 V C 0.614 176.654 176.094 -0.090 0.000 1.045 136 V CA -0.744 61.515 62.300 -0.067 0.000 0.945 136 V CB 1.789 33.523 31.823 -0.147 0.000 0.993 136 V HN 0.358 nan 8.190 nan 0.000 0.464 137 K N 3.773 124.119 120.400 -0.089 0.000 2.258 137 K HA 0.462 4.778 4.320 -0.006 0.000 0.284 137 K C -1.109 175.414 176.600 -0.129 0.000 1.051 137 K CA -0.220 56.022 56.287 -0.076 0.000 0.923 137 K CB 0.906 33.380 32.500 -0.044 0.000 1.046 137 K HN 0.461 nan 8.250 nan 0.000 0.474 138 L N 6.485 127.634 121.223 -0.123 0.000 2.272 138 L HA 0.481 4.817 4.340 -0.006 0.000 0.289 138 L C -0.897 175.897 176.870 -0.126 0.000 1.032 138 L CA -0.213 54.517 54.840 -0.182 0.000 0.810 138 L CB 0.755 42.705 42.059 -0.182 0.000 1.205 138 L HN 0.680 nan 8.230 nan 0.000 0.422 139 I N 7.646 128.130 120.570 -0.144 0.000 2.339 139 I HA 0.355 4.522 4.170 -0.006 0.000 0.290 139 I C -2.103 173.919 176.117 -0.159 0.000 0.994 139 I CA -1.834 59.409 61.300 -0.095 0.000 1.191 139 I CB 1.782 39.759 38.000 -0.038 0.000 1.343 139 I HN 0.458 nan 8.210 nan 0.000 0.458 140 P HA 0.157 nan 4.420 nan 0.000 0.279 140 P C -0.712 176.397 177.300 -0.318 0.000 1.239 140 P CA -0.257 62.763 63.100 -0.133 0.000 0.789 140 P CB 1.812 33.537 31.700 0.042 0.000 0.933 141 V N 3.577 123.290 119.914 -0.334 0.000 2.305 141 V HA 0.141 4.257 4.120 -0.006 0.000 0.275 141 V C 0.495 176.497 176.094 -0.153 0.000 1.020 141 V CA -0.330 61.662 62.300 -0.513 0.000 0.811 141 V CB 0.818 32.351 31.823 -0.483 0.000 1.031 141 V HN 0.536 nan 8.190 nan 0.000 0.439 142 T N 5.830 120.355 114.554 -0.049 0.000 2.928 142 T HA 0.287 4.633 4.350 -0.006 0.000 0.305 142 T C 0.250 175.042 174.700 0.153 0.000 1.035 142 T CA 0.294 62.469 62.100 0.124 0.000 1.145 142 T CB 0.291 69.264 68.868 0.176 0.000 0.963 142 T HN 0.553 nan 8.240 nan 0.000 0.545 143 R N 1.304 121.952 120.500 0.246 0.000 2.740 143 R HA 0.680 5.017 4.340 -0.006 0.000 0.282 143 R C -0.011 176.467 176.300 0.297 0.000 0.969 143 R CA -1.002 55.269 56.100 0.284 0.000 0.918 143 R CB 1.715 32.257 30.300 0.403 0.000 1.175 143 R HN 0.337 nan 8.270 nan 0.000 0.464 147 E N -0.110 119.983 120.200 -0.179 0.000 2.476 147 E HA 0.367 4.713 4.350 -0.006 0.000 0.196 147 E C 1.263 177.809 176.600 -0.090 0.000 1.029 147 E CA 0.446 56.785 56.400 -0.102 0.000 0.896 147 E CB 0.338 30.001 29.700 -0.062 0.000 1.012 147 E HN 0.982 nan 8.360 nan 0.000 0.475 148 G N 1.072 109.776 108.800 -0.159 0.000 2.176 148 G HA2 -0.301 3.655 3.960 -0.006 0.000 0.252 148 G HA3 -0.301 3.655 3.960 -0.006 0.000 0.252 148 G C 0.215 175.153 174.900 0.063 0.000 1.024 148 G CA 0.068 45.126 45.100 -0.070 0.000 0.755 148 G HN 0.405 nan 8.290 nan 0.000 0.507 149 F N -2.591 117.382 119.950 0.039 0.000 3.067 149 F HA -0.154 4.370 4.527 -0.005 0.000 0.279 149 F C 1.532 177.409 175.800 0.128 0.000 0.945 149 F CA 0.864 58.905 58.000 0.068 0.000 0.948 149 F CB -1.864 37.160 39.000 0.040 0.000 0.898 149 F HN 1.170 nan 8.300 nan 0.000 0.746 150 A N 0.071 123.030 122.820 0.231 0.000 2.272 150 A HA 0.658 4.975 4.320 -0.006 0.000 0.275 150 A C 0.546 178.260 177.584 0.217 0.000 1.096 150 A CA -0.578 51.608 52.037 0.248 0.000 0.822 150 A CB 0.491 19.564 19.000 0.122 0.000 1.088 150 A HN 0.310 nan 8.150 nan 0.000 0.495 151 I N 2.478 123.132 120.570 0.140 0.000 2.505 151 I HA 0.143 4.310 4.170 -0.006 0.000 0.287 151 I C -1.580 174.566 176.117 0.049 0.000 1.104 151 I CA -1.154 60.168 61.300 0.036 0.000 1.387 151 I CB 0.492 38.432 38.000 -0.100 0.000 1.404 151 I HN 0.494 nan 8.210 nan 0.000 0.528 152 P HA 0.105 nan 4.420 nan 0.000 0.272 152 P C 0.265 177.635 177.300 0.118 0.000 1.223 152 P CA -0.191 62.967 63.100 0.097 0.000 0.784 152 P CB 0.771 32.543 31.700 0.121 0.000 0.923 153 Q N 2.069 121.931 119.800 0.103 0.000 2.297 153 Q HA -0.144 4.192 4.340 -0.006 0.000 0.204 153 Q C 1.235 177.319 176.000 0.140 0.000 0.962 153 Q CA 1.712 57.584 55.803 0.116 0.000 0.879 153 Q CB -1.210 27.573 28.738 0.075 0.000 0.947 153 Q HN 0.723 nan 8.270 nan 0.000 0.462 154 N N -0.235 118.563 118.700 0.162 0.000 2.322 154 N HA 0.099 4.835 4.740 -0.006 0.000 0.216 154 N C 1.081 176.767 175.510 0.294 0.000 1.144 154 N CA 0.255 53.408 53.050 0.171 0.000 0.830 154 N CB -0.154 38.417 38.487 0.140 0.000 1.034 154 N HN 0.513 nan 8.380 nan 0.000 0.484 155 L N 0.259 121.638 121.223 0.260 0.000 2.046 155 L HA -0.091 4.246 4.340 -0.006 0.000 0.208 155 L C 1.791 178.782 176.870 0.201 0.000 1.077 155 L CA 1.632 56.624 54.840 0.254 0.000 0.747 155 L CB -0.111 42.034 42.059 0.143 0.000 0.896 155 L HN 0.156 nan 8.230 nan 0.000 0.432 156 E N -0.472 119.773 120.200 0.074 0.000 2.268 156 E HA -0.173 4.173 4.350 -0.006 0.000 0.195 156 E C 2.172 178.738 176.600 -0.056 0.000 0.995 156 E CA 1.139 57.504 56.400 -0.059 0.000 0.836 156 E CB -0.053 29.618 29.700 -0.049 0.000 0.763 156 E HN 0.709 nan 8.360 nan 0.000 0.491 157 S N 0.252 115.927 115.700 -0.041 0.000 2.447 157 S HA -0.103 4.364 4.470 -0.006 0.000 0.233 157 S C 1.548 175.979 174.600 -0.281 0.000 1.006 157 S CA 0.554 58.641 58.200 -0.188 0.000 0.957 157 S CB -0.386 62.643 63.200 -0.284 0.000 0.773 157 S HN 0.165 nan 8.310 nan 0.000 0.507 158 F N 1.630 121.547 119.950 -0.054 0.000 2.780 158 F HA 0.434 4.958 4.527 -0.006 0.000 0.299 158 F C 0.947 176.703 175.800 -0.075 0.000 1.146 158 F CA -0.424 57.545 58.000 -0.051 0.000 1.428 158 F CB -0.315 38.660 39.000 -0.042 0.000 1.115 158 F HN 0.127 nan 8.300 nan 0.000 0.583 159 I N 1.924 122.505 120.570 0.018 0.000 2.529 159 I HA 0.088 4.254 4.170 -0.006 0.000 0.284 159 I C -0.137 175.959 176.117 -0.033 0.000 1.082 159 I CA -0.177 61.090 61.300 -0.056 0.000 1.406 159 I CB 0.546 38.408 38.000 -0.229 0.000 1.405 159 I HN 0.186 nan 8.210 nan 0.000 0.548 160 N N 2.828 121.521 118.700 -0.012 0.000 3.316 160 N HA 0.305 5.041 4.740 -0.006 0.000 0.300 160 N C 0.345 175.860 175.510 0.008 0.000 1.567 160 N CA -0.181 52.869 53.050 -0.001 0.000 0.821 160 N CB 0.309 38.796 38.487 -0.000 0.000 1.748 160 N HN 0.363 nan 8.380 nan 0.000 0.603 161 E N -0.431 119.774 120.200 0.010 0.000 2.204 161 E HA -0.127 4.220 4.350 -0.006 0.000 0.195 161 E C 1.348 177.955 176.600 0.010 0.000 0.990 161 E CA 1.302 57.709 56.400 0.012 0.000 0.821 161 E CB -0.717 28.988 29.700 0.009 0.000 0.750 161 E HN 0.455 nan 8.360 nan 0.000 0.477 162 R N 0.179 120.683 120.500 0.006 0.000 2.276 162 R HA 0.069 4.405 4.340 -0.006 0.000 0.196 162 R C 0.606 176.906 176.300 0.001 0.000 0.961 162 R CA 0.389 56.491 56.100 0.003 0.000 1.024 162 R CB -0.724 29.576 30.300 -0.000 0.000 0.940 162 R HN 0.325 nan 8.270 nan 0.000 0.480 163 T N 2.300 116.855 114.554 0.001 0.000 2.799 163 T HA 0.123 4.469 4.350 -0.006 0.000 0.296 163 T C 1.125 175.832 174.700 0.011 0.000 0.947 163 T CA 0.165 62.261 62.100 -0.005 0.000 1.141 163 T CB 1.072 69.931 68.868 -0.014 0.000 0.891 163 T HN -0.108 nan 8.240 nan 0.000 0.533 164 K N 1.500 121.911 120.400 0.018 0.000 2.412 164 K HA 0.323 4.640 4.320 -0.006 0.000 0.202 164 K C 0.887 177.559 176.600 0.119 0.000 1.102 164 K CA -0.009 56.322 56.287 0.073 0.000 1.027 164 K CB 1.516 34.063 32.500 0.078 0.000 0.931 164 K HN 0.786 nan 8.250 nan 0.000 0.557 165 G N 0.502 109.337 108.800 0.058 0.000 2.495 165 G HA2 0.545 4.502 3.960 -0.006 0.000 0.294 165 G HA3 0.545 4.502 3.960 -0.006 0.000 0.294 165 G C -1.703 173.201 174.900 0.007 0.000 1.397 165 G CA -0.762 44.386 45.100 0.081 0.000 0.790 165 G HN -0.040 nan 8.290 nan 0.000 0.486 166 I N -0.077 120.504 120.570 0.018 0.000 2.582 166 I HA 0.638 4.804 4.170 -0.006 0.000 0.292 166 I C -0.860 175.253 176.117 -0.007 0.000 1.066 166 I CA -1.231 60.054 61.300 -0.026 0.000 1.053 166 I CB 2.256 40.236 38.000 -0.033 0.000 1.241 166 I HN 0.423 nan 8.210 nan 0.000 0.421 167 V N 7.552 127.436 119.914 -0.050 0.000 2.789 167 V HA 0.778 4.894 4.120 -0.006 0.000 0.311 167 V C -1.155 174.900 176.094 -0.064 0.000 1.073 167 V CA -0.356 61.905 62.300 -0.065 0.000 0.921 167 V CB 2.217 33.986 31.823 -0.090 0.000 1.009 167 V HN 0.681 nan 8.190 nan 0.000 0.426 168 L N 3.361 124.585 121.223 0.002 0.000 2.892 168 L HA 0.902 5.239 4.340 -0.006 0.000 0.269 168 L C -0.967 176.042 176.870 0.231 0.000 1.058 168 L CA -0.657 54.273 54.840 0.149 0.000 0.923 168 L CB 1.950 44.101 42.059 0.153 0.000 1.518 168 L HN 0.665 nan 8.230 nan 0.000 0.402 169 S N 0.371 116.260 115.700 0.316 0.000 2.501 169 S HA 0.747 5.213 4.470 -0.006 0.000 0.301 169 S C -0.835 173.921 174.600 0.260 0.000 1.096 169 S CA -0.588 57.787 58.200 0.292 0.000 1.063 169 S CB 1.487 64.868 63.200 0.301 0.000 1.042 169 S HN 0.770 nan 8.310 nan 0.000 0.494 170 N N 1.788 120.647 118.700 0.265 0.000 2.571 170 N HA 0.478 5.215 4.740 -0.006 0.000 0.286 170 N C -3.305 172.398 175.510 0.323 0.000 1.138 170 N CA -1.349 51.885 53.050 0.306 0.000 0.859 170 N CB 1.805 40.525 38.487 0.389 0.000 1.414 170 N HN 0.289 nan 8.380 nan 0.000 0.529 171 P HA 0.041 nan 4.420 nan 0.000 0.267 171 P C -0.140 177.162 177.300 0.003 0.000 1.200 171 P CA -0.351 62.751 63.100 0.004 0.000 0.772 171 P CB 0.556 32.157 31.700 -0.165 0.000 0.855 172 C N 3.665 122.927 119.300 -0.064 0.000 2.463 172 C HA 0.423 4.880 4.460 -0.006 0.000 0.380 172 C C 0.171 175.048 174.990 -0.188 0.000 1.264 172 C CA -0.105 58.879 59.018 -0.057 0.000 2.161 172 C CB -0.974 26.734 27.740 -0.054 0.000 2.515 172 C HN 0.515 nan 8.230 nan 0.000 0.565 173 N N 4.828 123.429 118.700 -0.165 0.000 2.392 173 N HA 0.506 5.243 4.740 -0.006 0.000 0.283 173 N C -1.975 173.386 175.510 -0.249 0.000 1.003 173 N CA -2.151 50.692 53.050 -0.346 0.000 0.892 173 N CB 2.130 40.430 38.487 -0.313 0.000 1.193 173 N HN 0.511 nan 8.380 nan 0.000 0.487 174 P HA 0.112 nan 4.420 nan 0.000 0.267 174 P C 0.770 177.805 177.300 -0.441 0.000 1.289 174 P CA 0.325 63.035 63.100 -0.651 0.000 0.866 174 P CB 0.232 31.346 31.700 -0.976 0.000 1.309 175 T N -3.966 110.320 114.554 -0.446 0.000 2.904 175 T HA 0.109 4.455 4.350 -0.006 0.000 0.267 175 T C 1.713 176.293 174.700 -0.199 0.000 1.059 175 T CA 1.278 63.111 62.100 -0.445 0.000 1.137 175 T CB -1.365 67.069 68.868 -0.725 0.000 0.879 175 T HN 0.194 nan 8.240 nan 0.000 0.467 176 G N 1.118 109.806 108.800 -0.186 0.000 2.148 176 G HA2 -0.227 3.730 3.960 -0.006 0.000 0.254 176 G HA3 -0.227 3.730 3.960 -0.006 0.000 0.254 176 G C 0.204 175.031 174.900 -0.121 0.000 0.981 176 G CA 0.242 45.263 45.100 -0.130 0.000 0.670 176 G HN 1.514 nan 8.290 nan 0.000 0.528 177 V N -2.035 117.779 119.914 -0.168 0.000 2.881 177 V HA 0.761 4.877 4.120 -0.006 0.000 0.303 177 V C 0.585 176.506 176.094 -0.288 0.000 1.070 177 V CA -0.672 61.488 62.300 -0.234 0.000 1.074 177 V CB 1.979 33.585 31.823 -0.361 0.000 1.012 177 V HN 0.647 nan 8.190 nan 0.000 0.482 178 V N 4.663 124.415 119.914 -0.270 0.000 2.419 178 V HA 0.370 4.487 4.120 -0.006 0.000 0.287 178 V C -0.961 175.050 176.094 -0.139 0.000 1.017 178 V CA -0.436 61.789 62.300 -0.124 0.000 0.844 178 V CB 0.988 32.819 31.823 0.014 0.000 1.011 178 V HN 0.834 nan 8.190 nan 0.000 0.429 179 Y N 2.926 123.281 120.300 0.092 0.000 2.359 179 Y HA 0.552 5.098 4.550 -0.006 0.000 0.334 179 Y C 1.231 177.135 175.900 0.006 0.000 1.058 179 Y CA 0.284 58.414 58.100 0.049 0.000 1.244 179 Y CB 0.893 39.383 38.460 0.051 0.000 1.187 179 Y HN 0.698 nan 8.280 nan 0.000 0.510 180 G N 2.376 111.263 108.800 0.145 0.000 2.588 180 G HA2 0.072 4.028 3.960 -0.006 0.000 0.278 180 G HA3 0.072 4.028 3.960 -0.006 0.000 0.278 180 G C 0.934 175.846 174.900 0.020 0.000 1.307 180 G CA -0.558 44.571 45.100 0.048 0.000 1.016 180 G HN 0.754 nan 8.290 nan 0.000 0.503 181 K N -0.773 119.616 120.400 -0.018 0.000 2.020 181 K HA -0.184 4.133 4.320 -0.006 0.000 0.212 181 K C 1.856 178.462 176.600 0.010 0.000 1.050 181 K CA 2.217 58.490 56.287 -0.023 0.000 0.929 181 K CB -0.200 32.286 32.500 -0.024 0.000 0.714 181 K HN 0.446 nan 8.250 nan 0.000 0.443 182 D N 0.750 121.164 120.400 0.022 0.000 2.104 182 D HA -0.110 4.526 4.640 -0.006 0.000 0.194 182 D C 0.521 176.853 176.300 0.053 0.000 0.994 182 D CA 1.058 55.079 54.000 0.034 0.000 0.830 182 D CB -0.263 40.551 40.800 0.023 0.000 0.959 182 D HN 0.416 nan 8.370 nan 0.000 0.452 186 Y N 1.953 122.237 120.300 -0.026 0.000 2.114 186 Y HA -0.208 4.338 4.550 -0.006 0.000 0.282 186 Y C 1.842 177.722 175.900 -0.032 0.000 1.165 186 Y CA 2.233 60.318 58.100 -0.025 0.000 1.148 186 Y CB -0.161 38.283 38.460 -0.027 0.000 0.972 186 Y HN 0.232 nan 8.280 nan 0.000 0.504 187 L N -0.492 120.764 121.223 0.054 0.000 2.141 187 L HA -0.102 4.234 4.340 -0.006 0.000 0.209 187 L C 2.245 179.053 176.870 -0.103 0.000 1.094 187 L CA 1.347 56.145 54.840 -0.071 0.000 0.763 187 L CB -0.705 41.362 42.059 0.013 0.000 0.908 187 L HN 0.225 nan 8.230 nan 0.000 0.437 188 V N -0.702 119.178 119.914 -0.057 0.000 2.453 188 V HA -0.241 3.875 4.120 -0.006 0.000 0.247 188 V C 2.489 178.535 176.094 -0.079 0.000 1.048 188 V CA 1.720 63.989 62.300 -0.052 0.000 1.049 188 V CB -0.506 31.301 31.823 -0.026 0.000 0.672 188 V HN 0.531 nan 8.190 nan 0.000 0.457 189 E N 0.160 120.302 120.200 -0.097 0.000 2.110 189 E HA -0.210 4.137 4.350 -0.006 0.000 0.193 189 E C 2.203 178.729 176.600 -0.123 0.000 0.988 189 E CA 1.465 57.802 56.400 -0.105 0.000 0.804 189 E CB -0.102 29.539 29.700 -0.099 0.000 0.745 189 E HN 0.605 nan 8.360 nan 0.000 0.458 190 I N 0.749 121.209 120.570 -0.184 0.000 2.252 190 I HA -0.246 3.921 4.170 -0.006 0.000 0.245 190 I C 2.588 178.706 176.117 0.002 0.000 1.102 190 I CA 0.882 62.122 61.300 -0.101 0.000 1.385 190 I CB -0.372 37.490 38.000 -0.230 0.000 1.064 190 I HN 0.165 nan 8.210 nan 0.000 0.414 191 A N 0.753 123.536 122.820 -0.062 0.000 1.883 191 A HA -0.250 4.067 4.320 -0.006 0.000 0.217 191 A C 2.212 179.749 177.584 -0.078 0.000 1.186 191 A CA 1.900 53.902 52.037 -0.059 0.000 0.624 191 A CB -0.652 18.306 19.000 -0.071 0.000 0.822 191 A HN 0.452 nan 8.150 nan 0.000 0.444 192 E N -0.688 119.456 120.200 -0.092 0.000 2.072 192 E HA -0.175 4.172 4.350 -0.006 0.000 0.191 192 E C 2.332 178.863 176.600 -0.114 0.000 0.985 192 E CA 1.034 57.367 56.400 -0.111 0.000 0.801 192 E CB -0.187 29.456 29.700 -0.095 0.000 0.750 192 E HN 0.521 nan 8.360 nan 0.000 0.452 193 R N 0.020 120.450 120.500 -0.116 0.000 2.096 193 R HA -0.086 4.250 4.340 -0.006 0.000 0.235 193 R C 1.623 177.718 176.300 -0.343 0.000 1.127 193 R CA 1.045 57.014 56.100 -0.219 0.000 0.968 193 R CB -0.079 30.072 30.300 -0.248 0.000 0.861 193 R HN 0.334 nan 8.270 nan 0.000 0.440 194 H N -1.263 117.751 119.070 -0.094 0.000 2.594 194 H HA 0.164 4.717 4.556 -0.006 0.000 0.279 194 H C 0.765 176.035 175.328 -0.096 0.000 1.042 194 H CA 0.551 56.551 56.048 -0.080 0.000 1.177 194 H CB 1.018 30.739 29.762 -0.068 0.000 1.524 194 H HN 0.399 nan 8.280 nan 0.000 0.537 195 G N 1.854 110.617 108.800 -0.061 0.000 2.295 195 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.287 195 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.287 195 G C -0.023 174.760 174.900 -0.194 0.000 1.055 195 G CA 0.207 45.221 45.100 -0.142 0.000 0.922 195 G HN 0.270 nan 8.290 nan 0.000 0.503 196 L N -1.317 119.800 121.223 -0.176 0.000 2.330 196 L HA 0.761 5.097 4.340 -0.006 0.000 0.271 196 L C 0.316 177.035 176.870 -0.253 0.000 1.013 196 L CA -1.308 53.448 54.840 -0.140 0.000 0.816 196 L CB 1.258 43.298 42.059 -0.032 0.000 1.287 196 L HN 0.011 nan 8.230 nan 0.000 0.435 197 F N 1.820 121.773 119.950 0.006 0.000 2.394 197 F HA 0.364 4.889 4.527 -0.005 0.000 0.340 197 F C 0.030 175.831 175.800 0.002 0.000 1.105 197 F CA -0.458 57.547 58.000 0.008 0.000 1.124 197 F CB 1.379 40.391 39.000 0.020 0.000 1.145 197 F HN 0.163 nan 8.300 nan 0.000 0.505 198 L N 5.445 126.764 121.223 0.160 0.000 2.262 198 L HA 0.507 4.844 4.340 -0.006 0.000 0.288 198 L C -0.736 176.190 176.870 0.092 0.000 1.035 198 L CA -0.222 54.669 54.840 0.086 0.000 0.820 198 L CB 0.209 42.290 42.059 0.036 0.000 1.204 198 L HN 0.423 nan 8.230 nan 0.000 0.424 199 I N 6.253 126.867 120.570 0.073 0.000 2.291 199 I HA 0.297 4.463 4.170 -0.006 0.000 0.290 199 I C -0.631 175.501 176.117 0.026 0.000 1.050 199 I CA -0.626 60.697 61.300 0.039 0.000 1.245 199 I CB 1.175 39.191 38.000 0.025 0.000 1.405 199 I HN 0.234 nan 8.210 nan 0.000 0.478 200 V N 5.049 124.990 119.914 0.046 0.000 2.334 200 V HA 0.187 4.303 4.120 -0.006 0.000 0.281 200 V C -0.049 176.107 176.094 0.103 0.000 1.016 200 V CA -0.605 61.748 62.300 0.088 0.000 0.832 200 V CB 1.601 33.489 31.823 0.108 0.000 0.999 200 V HN 0.601 nan 8.190 nan 0.000 0.439 201 D N 4.309 124.788 120.400 0.133 0.000 2.393 201 D HA 0.147 4.783 4.640 -0.006 0.000 0.232 201 D C 0.527 176.925 176.300 0.163 0.000 1.192 201 D CA -0.082 54.004 54.000 0.144 0.000 0.882 201 D CB 0.872 41.816 40.800 0.240 0.000 1.038 201 D HN 0.661 nan 8.370 nan 0.000 0.499 202 E N 2.793 123.085 120.200 0.152 0.000 2.511 202 E HA 0.071 4.418 4.350 -0.006 0.000 0.214 202 E C 1.487 178.108 176.600 0.035 0.000 1.062 202 E CA -0.208 56.296 56.400 0.174 0.000 1.213 202 E CB 0.910 30.807 29.700 0.328 0.000 1.214 202 E HN 0.289 nan 8.360 nan 0.000 0.441 203 V N 0.023 119.895 119.914 -0.070 0.000 2.490 203 V HA -0.256 3.861 4.120 -0.006 0.000 0.250 203 V C 1.125 176.949 176.094 -0.450 0.000 1.061 203 V CA 1.666 63.800 62.300 -0.277 0.000 1.064 203 V CB -0.419 31.139 31.823 -0.442 0.000 0.670 203 V HN 0.494 nan 8.190 nan 0.000 0.461 204 Y N -0.319 119.867 120.300 -0.191 0.000 2.461 204 Y HA 0.296 4.843 4.550 -0.005 0.000 0.277 204 Y C 1.585 177.252 175.900 -0.388 0.000 1.182 204 Y CA -0.070 57.850 58.100 -0.300 0.000 1.276 204 Y CB -0.134 38.111 38.460 -0.359 0.000 1.087 204 Y HN 0.123 nan 8.280 nan 0.000 0.519 205 S N 0.855 116.363 115.700 -0.319 0.000 2.558 205 S HA 0.012 4.478 4.470 -0.006 0.000 0.288 205 S C 0.830 175.194 174.600 -0.394 0.000 1.318 205 S CA 0.505 58.327 58.200 -0.629 0.000 1.056 205 S CB 0.288 63.202 63.200 -0.477 0.000 0.853 205 S HN 0.583 nan 8.310 nan 0.000 0.505 206 E N 1.171 121.122 120.200 -0.415 0.000 4.374 206 E HA -0.187 4.159 4.350 -0.006 0.000 0.251 206 E C -0.013 176.472 176.600 -0.192 0.000 0.709 206 E CA 1.361 57.628 56.400 -0.223 0.000 2.266 206 E CB -1.455 28.193 29.700 -0.087 0.000 1.709 206 E HN 0.781 nan 8.360 nan 0.000 0.570 207 I N 2.763 123.174 120.570 -0.265 0.000 2.261 207 I HA 0.178 4.345 4.170 -0.006 0.000 0.285 207 I C -0.074 175.640 176.117 -0.672 0.000 1.113 207 I CA -0.201 60.896 61.300 -0.340 0.000 1.377 207 I CB 0.370 38.219 38.000 -0.252 0.000 1.530 207 I HN -0.201 nan 8.210 nan 0.000 0.607 208 V N 3.508 123.055 119.914 -0.612 0.000 2.588 208 V HA 0.360 4.476 4.120 -0.006 0.000 0.304 208 V C -0.028 175.790 176.094 -0.460 0.000 1.042 208 V CA -0.309 61.645 62.300 -0.578 0.000 0.877 208 V CB 1.990 33.642 31.823 -0.284 0.000 0.996 208 V HN 0.350 nan 8.190 nan 0.000 0.425 209 F N 1.446 121.392 119.950 -0.006 0.000 2.537 209 F HA 0.423 4.947 4.527 -0.006 0.000 0.277 209 F C 1.199 177.007 175.800 0.014 0.000 1.013 209 F CA -0.137 57.867 58.000 0.005 0.000 1.332 209 F CB 0.057 39.059 39.000 0.003 0.000 1.108 209 F HN 0.289 nan 8.300 nan 0.000 0.679 210 R N 0.523 121.140 120.500 0.194 0.000 2.474 210 R HA 0.517 4.854 4.340 -0.006 0.000 0.295 210 R C 0.194 176.541 176.300 0.078 0.000 0.980 210 R CA 0.296 56.468 56.100 0.119 0.000 0.934 210 R CB 1.005 31.371 30.300 0.109 0.000 1.101 210 R HN 0.406 nan 8.270 nan 0.000 0.469 211 G N 2.227 111.067 108.800 0.067 0.000 2.877 211 G HA2 -0.217 3.739 3.960 -0.006 0.000 0.279 211 G HA3 -0.217 3.739 3.960 -0.006 0.000 0.279 211 G C -1.110 173.832 174.900 0.071 0.000 1.431 211 G CA -0.594 44.542 45.100 0.060 0.000 0.883 211 G HN 0.573 nan 8.290 nan 0.000 0.547 212 E N -0.380 119.860 120.200 0.066 0.000 2.109 212 E HA 0.426 4.773 4.350 -0.006 0.000 0.278 212 E C -0.245 176.413 176.600 0.098 0.000 0.954 212 E CA -0.591 55.854 56.400 0.074 0.000 0.779 212 E CB 1.367 31.093 29.700 0.043 0.000 1.093 212 E HN 0.437 nan 8.360 nan 0.000 0.401 213 F N 2.487 122.429 119.950 -0.012 0.000 2.443 213 F HA 0.353 4.876 4.527 -0.006 0.000 0.353 213 F C -0.287 175.517 175.800 0.007 0.000 1.101 213 F CA -0.505 57.491 58.000 -0.007 0.000 1.226 213 F CB 0.733 39.714 39.000 -0.031 0.000 1.140 213 F HN 0.382 nan 8.300 nan 0.000 0.557 214 A N 5.078 127.421 122.820 -0.795 0.000 2.335 214 A HA 0.500 4.817 4.320 -0.006 0.000 0.304 214 A C -0.424 176.660 177.584 -0.833 0.000 1.118 214 A CA -0.597 51.103 52.037 -0.561 0.000 0.757 214 A CB 0.931 19.773 19.000 -0.264 0.000 1.188 214 A HN 0.790 nan 8.150 nan 0.000 0.460 215 S N 1.731 117.165 115.700 -0.444 0.000 2.572 215 S HA 0.361 4.828 4.470 -0.006 0.000 0.279 215 S C 1.552 176.108 174.600 -0.072 0.000 1.341 215 S CA 0.165 58.289 58.200 -0.127 0.000 1.043 215 S CB 0.746 64.089 63.200 0.238 0.000 0.887 215 S HN 1.601 nan 8.310 nan 0.000 0.516 216 A N 4.556 127.378 122.820 0.002 0.000 2.019 216 A HA 0.005 4.322 4.320 -0.006 0.000 0.219 216 A C 1.962 179.554 177.584 0.012 0.000 1.164 216 A CA 1.190 53.231 52.037 0.007 0.000 0.644 216 A CB -0.658 18.365 19.000 0.038 0.000 0.805 216 A HN 0.866 nan 8.150 nan 0.000 0.449 217 L N -0.698 120.543 121.223 0.031 0.000 2.362 217 L HA -0.095 4.242 4.340 -0.006 0.000 0.219 217 L C 2.697 179.578 176.870 0.018 0.000 1.134 217 L CA 1.025 55.873 54.840 0.014 0.000 0.807 217 L CB -0.299 41.754 42.059 -0.011 0.000 0.927 217 L HN 0.469 nan 8.230 nan 0.000 0.447 218 S N 0.085 115.795 115.700 0.018 0.000 2.419 218 S HA -0.033 4.434 4.470 -0.006 0.000 0.233 218 S C 1.041 175.640 174.600 -0.002 0.000 1.016 218 S CA 0.529 58.733 58.200 0.006 0.000 0.974 218 S CB -0.170 63.018 63.200 -0.020 0.000 0.786 218 S HN 0.273 nan 8.310 nan 0.000 0.492 219 I N 2.661 123.227 120.570 -0.006 0.000 2.282 219 I HA 0.193 4.359 4.170 -0.006 0.000 0.290 219 I C -0.256 175.859 176.117 -0.002 0.000 1.090 219 I CA -0.237 61.060 61.300 -0.006 0.000 1.231 219 I CB 0.851 38.846 38.000 -0.008 0.000 1.434 219 I HN 0.147 nan 8.210 nan 0.000 0.487 220 E N 4.930 125.129 120.200 -0.001 0.000 2.161 220 E HA 0.117 4.464 4.350 -0.006 0.000 0.263 220 E C -0.183 176.416 176.600 -0.003 0.000 1.185 220 E CA 0.088 56.488 56.400 -0.000 0.000 0.938 220 E CB 0.649 30.350 29.700 0.002 0.000 1.023 220 E HN 0.478 nan 8.360 nan 0.000 0.433 221 S N 2.149 117.848 115.700 -0.001 0.000 2.549 221 S HA 0.129 4.596 4.470 -0.006 0.000 0.280 221 S C -0.005 174.600 174.600 0.009 0.000 1.109 221 S CA -0.801 57.396 58.200 -0.005 0.000 0.905 221 S CB 1.713 64.906 63.200 -0.012 0.000 1.081 221 S HN 0.405 nan 8.310 nan 0.000 0.477 222 D N 1.229 121.633 120.400 0.005 0.000 2.340 222 D HA 0.209 4.846 4.640 -0.006 0.000 0.220 222 D C 0.818 177.161 176.300 0.071 0.000 1.039 222 D CA 0.588 54.609 54.000 0.035 0.000 0.866 222 D CB 0.333 41.146 40.800 0.021 0.000 0.913 222 D HN 0.328 nan 8.370 nan 0.000 0.523 223 K N -0.348 120.064 120.400 0.019 0.000 2.358 223 K HA 0.190 4.507 4.320 -0.006 0.000 0.200 223 K C -0.134 176.550 176.600 0.139 0.000 1.030 223 K CA -0.095 56.200 56.287 0.014 0.000 1.097 223 K CB 1.527 33.911 32.500 -0.194 0.000 0.862 223 K HN -0.011 nan 8.250 nan 0.000 0.534 224 V N 1.997 121.970 119.914 0.098 0.000 2.465 224 V HA 0.255 4.372 4.120 -0.006 0.000 0.279 224 V C -0.037 176.105 176.094 0.079 0.000 1.045 224 V CA -0.719 61.629 62.300 0.078 0.000 0.938 224 V CB 1.854 33.698 31.823 0.035 0.000 0.986 224 V HN -0.200 nan 8.190 nan 0.000 0.467 225 V N 5.662 125.615 119.914 0.065 0.000 2.443 225 V HA 0.417 4.533 4.120 -0.006 0.000 0.293 225 V C -0.265 175.828 176.094 -0.002 0.000 1.021 225 V CA -0.561 61.749 62.300 0.018 0.000 0.848 225 V CB 1.919 33.747 31.823 0.007 0.000 0.998 225 V HN 0.589 nan 8.190 nan 0.000 0.424 226 V N 5.963 125.859 119.914 -0.031 0.000 2.472 226 V HA 0.530 4.647 4.120 -0.006 0.000 0.290 226 V C -0.227 175.840 176.094 -0.045 0.000 1.037 226 V CA -0.517 61.775 62.300 -0.014 0.000 0.908 226 V CB 1.878 33.693 31.823 -0.014 0.000 0.985 226 V HN 0.579 nan 8.190 nan 0.000 0.454 227 I N 3.794 124.360 120.570 -0.007 0.000 2.404 227 I HA 0.615 4.782 4.170 -0.006 0.000 0.293 227 I C -0.385 175.742 176.117 0.016 0.000 0.992 227 I CA -0.257 61.020 61.300 -0.039 0.000 1.149 227 I CB 1.653 39.623 38.000 -0.051 0.000 1.315 227 I HN 0.613 nan 8.210 nan 0.000 0.446 228 D N 2.831 123.226 120.400 -0.008 0.000 2.579 228 D HA 0.670 5.307 4.640 -0.006 0.000 0.257 228 D C -1.334 174.990 176.300 0.039 0.000 1.176 228 D CA -0.127 53.913 54.000 0.067 0.000 0.914 228 D CB 2.589 43.532 40.800 0.238 0.000 1.431 228 D HN 0.497 nan 8.370 nan 0.000 0.454 229 S N -0.240 115.514 115.700 0.091 0.000 2.588 229 S HA 0.385 4.852 4.470 -0.006 0.000 0.269 229 S C -0.102 174.608 174.600 0.183 0.000 1.157 229 S CA -0.536 57.736 58.200 0.121 0.000 0.824 229 S CB 1.225 64.430 63.200 0.009 0.000 1.126 229 S HN 0.111 nan 8.310 nan 0.000 0.464 230 V N 1.979 122.022 119.914 0.214 0.000 3.608 230 V HA 0.170 4.287 4.120 -0.006 0.000 0.269 230 V C 1.292 177.509 176.094 0.205 0.000 1.245 230 V CA 0.512 62.988 62.300 0.293 0.000 1.138 230 V CB -0.284 31.615 31.823 0.127 0.000 0.841 230 V HN 0.728 nan 8.190 nan 0.000 0.451 234 F N 1.543 121.586 119.950 0.156 0.000 2.683 234 F HA 0.372 4.896 4.527 -0.005 0.000 0.306 234 F C 0.403 176.250 175.800 0.079 0.000 1.102 234 F CA 0.205 58.293 58.000 0.147 0.000 1.244 234 F CB 1.612 40.576 39.000 -0.060 0.000 1.029 234 F HN 0.005 nan 8.300 nan 0.000 0.545 235 S N 1.303 117.125 115.700 0.203 0.000 3.628 235 S HA -0.188 4.279 4.470 -0.006 0.000 0.373 235 S C 0.296 174.908 174.600 0.020 0.000 0.968 235 S CA 0.514 58.789 58.200 0.125 0.000 1.215 235 S CB -1.120 62.164 63.200 0.140 0.000 0.912 235 S HN 0.632 nan 8.310 nan 0.000 0.495 236 A N 0.667 123.476 122.820 -0.017 0.000 2.795 236 A HA 0.510 4.827 4.320 -0.006 0.000 0.282 236 A C 1.407 178.939 177.584 -0.088 0.000 0.964 236 A CA 0.273 52.199 52.037 -0.184 0.000 1.045 236 A CB -0.568 18.216 19.000 -0.360 0.000 1.174 236 A HN 0.789 nan 8.150 nan 0.000 0.493 237 C N -1.024 118.268 119.300 -0.014 0.000 2.403 237 C HA -0.127 4.330 4.460 -0.006 0.000 0.277 237 C C 2.784 177.785 174.990 0.020 0.000 1.248 237 C CA 1.850 60.883 59.018 0.025 0.000 1.762 237 C CB -1.134 26.641 27.740 0.058 0.000 2.014 237 C HN 0.780 nan 8.230 nan 0.000 0.486 238 G N -0.349 108.452 108.800 0.002 0.000 2.679 238 G HA2 0.176 4.132 3.960 -0.006 0.000 0.212 238 G HA3 0.176 4.132 3.960 -0.006 0.000 0.212 238 G C 1.671 176.589 174.900 0.030 0.000 1.137 238 G CA 0.810 45.923 45.100 0.023 0.000 0.787 238 G HN 0.624 nan 8.290 nan 0.000 0.534 239 A N 0.800 123.619 122.820 -0.002 0.000 1.929 239 A HA 0.125 4.442 4.320 -0.006 0.000 0.216 239 A C 1.676 179.307 177.584 0.078 0.000 1.176 239 A CA 0.841 52.913 52.037 0.058 0.000 0.628 239 A CB -0.085 18.927 19.000 0.020 0.000 0.816 239 A HN 0.250 nan 8.150 nan 0.000 0.444 240 R N -1.909 118.626 120.500 0.058 0.000 3.267 240 R HA -0.125 4.211 4.340 -0.006 0.000 0.254 240 R C -1.058 175.283 176.300 0.069 0.000 0.993 240 R CA 0.807 56.942 56.100 0.058 0.000 0.670 240 R CB -3.105 27.229 30.300 0.057 0.000 1.125 240 R HN 0.361 nan 8.270 nan 0.000 0.434 241 V N -0.553 119.413 119.914 0.087 0.000 2.443 241 V HA 0.855 4.971 4.120 -0.006 0.000 0.293 241 V C 0.935 177.122 176.094 0.156 0.000 1.021 241 V CA 0.063 62.440 62.300 0.127 0.000 0.848 241 V CB 2.144 34.062 31.823 0.158 0.000 0.998 241 V HN 0.573 nan 8.190 nan 0.000 0.424 242 G N 2.570 111.434 108.800 0.107 0.000 2.975 242 G HA2 0.824 4.780 3.960 -0.006 0.000 0.291 242 G HA3 0.824 4.780 3.960 -0.006 0.000 0.291 242 G C -0.859 173.946 174.900 -0.158 0.000 1.334 242 G CA -0.050 45.073 45.100 0.038 0.000 0.843 242 G HN 1.248 nan 8.290 nan 0.000 0.548 243 C N -1.741 117.380 119.300 -0.299 0.000 3.312 243 C HA 0.825 5.281 4.460 -0.006 0.000 0.332 243 C C -1.129 173.695 174.990 -0.277 0.000 1.340 243 C CA -1.061 57.708 59.018 -0.415 0.000 1.265 243 C CB 0.799 27.963 27.740 -0.960 0.000 1.563 243 C HN 1.034 nan 8.230 nan 0.000 0.471 244 L N 1.923 123.013 121.223 -0.222 0.000 2.349 244 L HA 0.839 5.175 4.340 -0.006 0.000 0.278 244 L C -1.170 175.596 176.870 -0.173 0.000 0.996 244 L CA -0.772 53.975 54.840 -0.155 0.000 0.825 244 L CB 1.022 43.032 42.059 -0.082 0.000 1.243 244 L HN 0.801 nan 8.230 nan 0.000 0.412 245 I N 4.211 124.675 120.570 -0.176 0.000 2.509 245 I HA 0.593 4.760 4.170 -0.006 0.000 0.293 245 I C -0.373 175.668 176.117 -0.127 0.000 1.020 245 I CA -0.408 60.779 61.300 -0.190 0.000 1.088 245 I CB 2.257 40.069 38.000 -0.313 0.000 1.267 245 I HN 0.571 nan 8.210 nan 0.000 0.430 246 T N 3.848 118.347 114.554 -0.093 0.000 2.893 246 T HA 0.342 4.689 4.350 -0.006 0.000 0.337 246 T C 0.025 174.707 174.700 -0.029 0.000 1.587 246 T CA -0.593 61.480 62.100 -0.045 0.000 1.066 246 T CB 1.489 70.347 68.868 -0.017 0.000 1.414 246 T HN 0.685 nan 8.240 nan 0.000 0.488 247 R N 1.333 121.830 120.500 -0.005 0.000 2.300 247 R HA 0.211 4.548 4.340 -0.006 0.000 0.199 247 R C 0.555 176.868 176.300 0.021 0.000 0.920 247 R CA -0.242 55.860 56.100 0.003 0.000 1.046 247 R CB 0.089 30.392 30.300 0.005 0.000 0.984 247 R HN 0.342 nan 8.270 nan 0.000 0.493 248 N N 1.969 120.694 118.700 0.041 0.000 2.402 248 N HA -0.033 4.703 4.740 -0.006 0.000 0.259 248 N C 0.863 176.393 175.510 0.033 0.000 1.167 248 N CA 0.424 53.513 53.050 0.065 0.000 0.949 248 N CB 1.029 39.599 38.487 0.137 0.000 1.212 248 N HN 0.318 nan 8.380 nan 0.000 0.493 249 E N 1.934 122.145 120.200 0.020 0.000 2.153 249 E HA -0.172 4.175 4.350 -0.006 0.000 0.194 249 E C 1.533 178.116 176.600 -0.028 0.000 0.988 249 E CA 1.651 58.050 56.400 -0.003 0.000 0.811 249 E CB -0.557 29.142 29.700 -0.002 0.000 0.746 249 E HN 0.725 nan 8.360 nan 0.000 0.466 250 E N -0.204 119.990 120.200 -0.011 0.000 2.072 250 E HA -0.007 4.340 4.350 -0.006 0.000 0.190 250 E C 2.247 178.825 176.600 -0.036 0.000 0.982 250 E CA 0.750 57.119 56.400 -0.052 0.000 0.803 250 E CB -0.575 29.149 29.700 0.040 0.000 0.755 250 E HN 0.670 nan 8.360 nan 0.000 0.453 251 L N 0.035 121.284 121.223 0.042 0.000 2.017 251 L HA -0.046 4.291 4.340 -0.006 0.000 0.208 251 L C 2.536 179.396 176.870 -0.017 0.000 1.073 251 L CA 1.618 56.469 54.840 0.018 0.000 0.745 251 L CB -0.227 41.787 42.059 -0.075 0.000 0.894 251 L HN 0.233 nan 8.230 nan 0.000 0.432 252 I N -1.241 119.309 120.570 -0.033 0.000 2.286 252 I HA -0.309 3.857 4.170 -0.006 0.000 0.248 252 I C 2.602 178.684 176.117 -0.058 0.000 1.115 252 I CA 1.483 62.758 61.300 -0.041 0.000 1.392 252 I CB 0.090 38.072 38.000 -0.030 0.000 1.065 252 I HN 0.366 nan 8.210 nan 0.000 0.418 253 S N -0.161 115.481 115.700 -0.097 0.000 2.383 253 S HA -0.223 4.244 4.470 -0.006 0.000 0.227 253 S C 2.053 176.549 174.600 -0.173 0.000 1.026 253 S CA 1.165 59.275 58.200 -0.150 0.000 0.981 253 S CB -0.392 62.677 63.200 -0.218 0.000 0.818 253 S HN 0.550 nan 8.310 nan 0.000 0.472 254 H N 0.955 119.982 119.070 -0.072 0.000 2.395 254 H HA 0.299 4.851 4.556 -0.006 0.000 0.299 254 H C 1.499 176.744 175.328 -0.138 0.000 1.070 254 H CA 0.854 56.847 56.048 -0.092 0.000 1.356 254 H CB -0.861 28.849 29.762 -0.086 0.000 1.401 254 H HN 0.508 nan 8.280 nan 0.000 0.524 258 L N 1.408 122.430 121.223 -0.335 0.000 2.109 258 L HA 0.047 4.384 4.340 -0.006 0.000 0.207 258 L C 2.498 179.022 176.870 -0.578 0.000 1.086 258 L CA 1.534 56.073 54.840 -0.502 0.000 0.760 258 L CB -0.458 41.106 42.059 -0.825 0.000 0.910 258 L HN 0.252 nan 8.230 nan 0.000 0.437 259 A N -0.223 122.243 122.820 -0.591 0.000 1.972 259 A HA -0.221 4.096 4.320 -0.006 0.000 0.219 259 A C 2.233 179.736 177.584 -0.135 0.000 1.169 259 A CA 1.367 53.234 52.037 -0.282 0.000 0.635 259 A CB -0.365 18.540 19.000 -0.159 0.000 0.810 259 A HN 0.463 nan 8.150 nan 0.000 0.446 260 Q N -0.825 118.879 119.800 -0.161 0.000 2.119 260 Q HA -0.065 4.272 4.340 -0.006 0.000 0.201 260 Q C 2.185 178.111 176.000 -0.123 0.000 0.972 260 Q CA 1.010 56.730 55.803 -0.139 0.000 0.847 260 Q CB -0.365 28.291 28.738 -0.136 0.000 0.903 260 Q HN 0.683 nan 8.270 nan 0.000 0.433 261 G N 1.116 109.852 108.800 -0.107 0.000 2.422 261 G HA2 -0.276 3.681 3.960 -0.006 0.000 0.218 261 G HA3 -0.276 3.681 3.960 -0.006 0.000 0.218 261 G C 1.400 176.274 174.900 -0.042 0.000 1.146 261 G CA 0.444 45.503 45.100 -0.069 0.000 0.769 261 G HN 0.173 nan 8.290 nan 0.000 0.547 262 R N -0.090 120.405 120.500 -0.007 0.000 2.236 262 R HA 0.140 4.476 4.340 -0.006 0.000 0.208 262 R C 1.431 177.729 176.300 -0.004 0.000 1.036 262 R CA 0.977 57.108 56.100 0.051 0.000 1.001 262 R CB -0.143 30.256 30.300 0.167 0.000 0.896 262 R HN 0.419 nan 8.270 nan 0.000 0.464 263 L N -2.952 118.218 121.223 -0.089 0.000 3.428 263 L HA -0.335 4.002 4.340 -0.006 0.000 0.267 263 L C 0.145 176.976 176.870 -0.065 0.000 4.235 263 L CA 1.458 56.172 54.840 -0.211 0.000 1.105 263 L CB -1.622 40.119 42.059 -0.529 0.000 3.396 263 L HN 0.351 nan 8.230 nan 0.000 0.847 264 A N -1.351 121.515 122.820 0.076 0.000 2.586 264 A HA 0.773 5.090 4.320 -0.006 0.000 0.291 264 A C -2.905 174.779 177.584 0.167 0.000 1.062 264 A CA -0.588 51.540 52.037 0.152 0.000 0.666 264 A CB 1.230 20.370 19.000 0.234 0.000 1.281 264 A HN 0.017 nan 8.150 nan 0.000 0.421 265 P HA 0.547 nan 4.420 nan 0.000 0.282 265 P C -2.804 174.562 177.300 0.110 0.000 1.287 265 P CA -1.608 61.566 63.100 0.124 0.000 0.792 265 P CB -0.602 31.168 31.700 0.118 0.000 1.163 266 P HA 0.056 nan 4.420 nan 0.000 0.271 266 P C 0.712 178.025 177.300 0.022 0.000 1.226 266 P CA -0.092 63.039 63.100 0.051 0.000 0.765 266 P CB 0.217 31.949 31.700 0.053 0.000 0.835 267 L N 5.151 126.357 121.223 -0.029 0.000 1.976 267 L HA -0.182 4.154 4.340 -0.006 0.000 0.209 267 L C 1.830 178.637 176.870 -0.106 0.000 1.071 267 L CA 2.060 56.845 54.840 -0.092 0.000 0.746 267 L CB -1.385 40.535 42.059 -0.232 0.000 0.890 267 L HN 0.225 nan 8.230 nan 0.000 0.432 268 L N -0.387 120.766 121.223 -0.117 0.000 2.079 268 L HA -0.199 4.137 4.340 -0.006 0.000 0.210 268 L C 2.475 179.240 176.870 -0.176 0.000 1.081 268 L CA 1.432 56.185 54.840 -0.145 0.000 0.752 268 L CB -0.971 41.016 42.059 -0.120 0.000 0.896 268 L HN 0.254 nan 8.230 nan 0.000 0.433 269 E N -0.515 119.644 120.200 -0.068 0.000 2.110 269 E HA -0.189 4.158 4.350 -0.006 0.000 0.193 269 E C 2.297 178.894 176.600 -0.006 0.000 0.988 269 E CA 0.894 57.306 56.400 0.018 0.000 0.804 269 E CB -0.197 29.584 29.700 0.135 0.000 0.745 269 E HN 0.527 nan 8.360 nan 0.000 0.458 270 Q N -0.253 119.538 119.800 -0.015 0.000 2.079 270 Q HA -0.060 4.277 4.340 -0.006 0.000 0.200 270 Q C 2.233 178.187 176.000 -0.077 0.000 0.974 270 Q CA 0.982 56.783 55.803 -0.003 0.000 0.840 270 Q CB -0.096 28.665 28.738 0.039 0.000 0.898 270 Q HN 0.333 nan 8.270 nan 0.000 0.430 271 I N 0.384 120.878 120.570 -0.126 0.000 2.226 271 I HA -0.215 3.952 4.170 -0.006 0.000 0.245 271 I C 2.292 178.256 176.117 -0.255 0.000 1.100 271 I CA 1.264 62.468 61.300 -0.160 0.000 1.374 271 I CB -0.534 37.371 38.000 -0.159 0.000 1.057 271 I HN 0.287 nan 8.210 nan 0.000 0.413 272 G N -0.333 108.201 108.800 -0.444 0.000 2.422 272 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.218 272 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.218 272 G C 1.723 176.455 174.900 -0.280 0.000 1.140 272 G CA 0.703 45.370 45.100 -0.721 0.000 0.775 272 G HN 0.347 nan 8.290 nan 0.000 0.545 273 S N 0.109 115.736 115.700 -0.121 0.000 2.419 273 S HA -0.084 4.383 4.470 -0.006 0.000 0.233 273 S C 2.432 176.859 174.600 -0.288 0.000 1.016 273 S CA 0.874 58.991 58.200 -0.139 0.000 0.974 273 S CB -0.061 63.077 63.200 -0.103 0.000 0.786 273 S HN 0.196 nan 8.310 nan 0.000 0.492 274 V N 1.612 121.390 119.914 -0.226 0.000 2.407 274 V HA -0.143 3.974 4.120 -0.006 0.000 0.248 274 V C 2.559 178.527 176.094 -0.210 0.000 1.055 274 V CA 1.919 64.093 62.300 -0.210 0.000 1.049 274 V CB -1.351 30.391 31.823 -0.134 0.000 0.662 274 V HN 0.588 nan 8.190 nan 0.000 0.455 275 G N -0.438 108.238 108.800 -0.208 0.000 2.403 275 G HA2 -0.140 3.816 3.960 -0.006 0.000 0.216 275 G HA3 -0.140 3.816 3.960 -0.006 0.000 0.216 275 G C 1.569 176.301 174.900 -0.280 0.000 1.154 275 G CA 0.620 45.605 45.100 -0.193 0.000 0.784 275 G HN 0.455 nan 8.290 nan 0.000 0.538 276 L N -0.018 120.953 121.223 -0.420 0.000 2.017 276 L HA 0.013 4.349 4.340 -0.006 0.000 0.208 276 L C 2.819 179.191 176.870 -0.829 0.000 1.073 276 L CA 0.623 54.979 54.840 -0.806 0.000 0.745 276 L CB -0.410 40.928 42.059 -1.201 0.000 0.894 276 L HN 0.157 nan 8.230 nan 0.000 0.432 277 L N -0.156 120.699 121.223 -0.612 0.000 2.265 277 L HA -0.163 4.174 4.340 -0.006 0.000 0.215 277 L C 1.513 178.397 176.870 0.024 0.000 1.117 277 L CA 0.694 55.379 54.840 -0.259 0.000 0.782 277 L CB -0.481 41.369 42.059 -0.348 0.000 0.914 277 L HN 0.348 nan 8.230 nan 0.000 0.441 278 N N -0.353 118.314 118.700 -0.055 0.000 2.398 278 N HA 0.136 4.872 4.740 -0.006 0.000 0.188 278 N C 0.318 175.866 175.510 0.064 0.000 1.122 278 N CA 0.132 53.198 53.050 0.027 0.000 0.866 278 N CB -0.020 38.456 38.487 -0.019 0.000 0.970 278 N HN 0.188 nan 8.380 nan 0.000 0.462 279 L N 1.743 122.991 121.223 0.042 0.000 2.514 279 L HA -0.048 4.288 4.340 -0.006 0.000 0.280 279 L C 0.831 177.831 176.870 0.218 0.000 1.223 279 L CA -0.141 54.709 54.840 0.016 0.000 0.864 279 L CB 0.240 42.147 42.059 -0.254 0.000 1.118 279 L HN 0.249 nan 8.230 nan 0.000 0.494 280 D N 0.924 121.422 120.400 0.164 0.000 2.384 280 D HA -0.083 4.554 4.640 -0.006 0.000 0.244 280 D C 0.565 177.075 176.300 0.350 0.000 1.251 280 D CA -0.466 53.667 54.000 0.222 0.000 0.961 280 D CB 0.484 41.367 40.800 0.138 0.000 1.116 280 D HN 0.520 nan 8.370 nan 0.000 0.484 281 D N -0.384 120.200 120.400 0.306 0.000 2.149 281 D HA -0.175 4.462 4.640 -0.006 0.000 0.198 281 D C 1.782 178.260 176.300 0.297 0.000 0.990 281 D CA 1.442 55.643 54.000 0.335 0.000 0.839 281 D CB -0.157 40.759 40.800 0.193 0.000 0.948 281 D HN 0.339 nan 8.370 nan 0.000 0.460 282 S N -0.561 115.264 115.700 0.208 0.000 2.374 282 S HA -0.187 4.279 4.470 -0.006 0.000 0.227 282 S C 1.724 176.425 174.600 0.170 0.000 1.037 282 S CA 1.032 59.328 58.200 0.161 0.000 1.024 282 S CB -0.618 62.650 63.200 0.113 0.000 0.861 282 S HN 0.453 nan 8.310 nan 0.000 0.456 283 F N 1.708 121.672 119.950 0.023 0.000 2.102 283 F HA -0.116 4.408 4.527 -0.005 0.000 0.298 283 F C 1.671 177.440 175.800 -0.053 0.000 1.105 283 F CA 1.338 59.292 58.000 -0.078 0.000 1.239 283 F CB -0.493 38.349 39.000 -0.262 0.000 0.991 283 F HN 0.130 nan 8.300 nan 0.000 0.474 284 F N 0.916 120.939 119.950 0.122 0.000 2.234 284 F HA -0.154 4.369 4.527 -0.006 0.000 0.299 284 F C 2.276 178.045 175.800 -0.052 0.000 1.087 284 F CA 1.383 59.371 58.000 -0.020 0.000 1.340 284 F CB -0.980 38.089 39.000 0.116 0.000 1.031 284 F HN -0.017 nan 8.300 nan 0.000 0.500 285 D N -0.217 120.289 120.400 0.177 0.000 2.117 285 D HA -0.213 4.424 4.640 -0.006 0.000 0.197 285 D C 2.087 178.427 176.300 0.067 0.000 0.987 285 D CA 1.158 55.231 54.000 0.121 0.000 0.829 285 D CB -0.744 40.132 40.800 0.127 0.000 0.961 285 D HN 0.246 nan 8.370 nan 0.000 0.460 286 F N 1.385 121.262 119.950 -0.122 0.000 2.102 286 F HA -0.201 4.323 4.527 -0.006 0.000 0.298 286 F C 2.170 177.839 175.800 -0.219 0.000 1.105 286 F CA 1.031 58.930 58.000 -0.170 0.000 1.239 286 F CB -0.255 38.622 39.000 -0.205 0.000 0.991 286 F HN -0.217 nan 8.300 nan 0.000 0.474 287 V N 1.097 120.830 119.914 -0.301 0.000 2.261 287 V HA -0.289 3.828 4.120 -0.006 0.000 0.246 287 V C 2.608 178.658 176.094 -0.075 0.000 1.047 287 V CA 2.286 64.404 62.300 -0.305 0.000 1.015 287 V CB -0.830 30.810 31.823 -0.305 0.000 0.642 287 V HN 0.320 nan 8.190 nan 0.000 0.446 288 R N -0.018 120.496 120.500 0.024 0.000 2.083 288 R HA -0.195 4.142 4.340 -0.006 0.000 0.237 288 R C 2.298 178.700 176.300 0.171 0.000 1.137 288 R CA 1.858 58.049 56.100 0.151 0.000 0.951 288 R CB -0.179 30.188 30.300 0.112 0.000 0.851 288 R HN 0.485 nan 8.270 nan 0.000 0.434 289 E N -0.346 119.856 120.200 0.003 0.000 2.208 289 E HA -0.090 4.256 4.350 -0.006 0.000 0.193 289 E C 1.939 178.427 176.600 -0.187 0.000 0.988 289 E CA 1.328 57.694 56.400 -0.058 0.000 0.828 289 E CB -0.216 29.443 29.700 -0.068 0.000 0.763 289 E HN 0.393 nan 8.360 nan 0.000 0.478 290 T N 0.743 115.068 114.554 -0.381 0.000 2.674 290 T HA -0.147 4.200 4.350 -0.006 0.000 0.265 290 T C 1.661 176.140 174.700 -0.368 0.000 1.039 290 T CA 1.180 62.963 62.100 -0.529 0.000 1.150 290 T CB -0.411 67.930 68.868 -0.878 0.000 0.864 290 T HN 0.183 nan 8.240 nan 0.000 0.427 291 Y N 1.193 121.432 120.300 -0.101 0.000 2.352 291 Y HA 0.035 4.581 4.550 -0.006 0.000 0.292 291 Y C 2.612 178.447 175.900 -0.109 0.000 1.136 291 Y CA 0.538 58.645 58.100 0.011 0.000 1.227 291 Y CB -0.332 38.278 38.460 0.249 0.000 0.991 291 Y HN 0.056 nan 8.280 nan 0.000 0.545 292 R N 0.691 121.159 120.500 -0.053 0.000 2.073 292 R HA -0.211 4.125 4.340 -0.006 0.000 0.234 292 R C 2.136 178.230 176.300 -0.343 0.000 1.134 292 R CA 1.917 57.700 56.100 -0.528 0.000 0.952 292 R CB -0.294 29.843 30.300 -0.271 0.000 0.850 292 R HN 0.394 nan 8.270 nan 0.000 0.433 293 E N -0.090 119.987 120.200 -0.205 0.000 2.153 293 E HA -0.186 4.160 4.350 -0.006 0.000 0.194 293 E C 2.125 178.638 176.600 -0.146 0.000 0.988 293 E CA 1.018 57.320 56.400 -0.163 0.000 0.811 293 E CB 0.167 29.781 29.700 -0.144 0.000 0.746 293 E HN 0.329 nan 8.360 nan 0.000 0.466 294 R N -0.248 120.169 120.500 -0.140 0.000 2.066 294 R HA -0.092 4.245 4.340 -0.006 0.000 0.232 294 R C 2.457 178.710 176.300 -0.079 0.000 1.131 294 R CA 1.305 57.346 56.100 -0.097 0.000 0.955 294 R CB -0.308 29.951 30.300 -0.069 0.000 0.851 294 R HN 0.084 nan 8.270 nan 0.000 0.432 295 V N 1.616 121.471 119.914 -0.099 0.000 2.287 295 V HA -0.262 3.854 4.120 -0.006 0.000 0.248 295 V C 2.040 178.069 176.094 -0.108 0.000 1.053 295 V CA 1.925 64.165 62.300 -0.100 0.000 1.027 295 V CB -0.495 31.213 31.823 -0.192 0.000 0.646 295 V HN 0.366 nan 8.190 nan 0.000 0.447 296 E N -0.149 119.958 120.200 -0.156 0.000 2.085 296 E HA -0.217 4.130 4.350 -0.006 0.000 0.194 296 E C 2.282 178.842 176.600 -0.066 0.000 0.994 296 E CA 1.896 58.233 56.400 -0.105 0.000 0.801 296 E CB -0.351 29.277 29.700 -0.120 0.000 0.743 296 E HN 0.607 nan 8.360 nan 0.000 0.453 297 T N 0.759 115.269 114.554 -0.074 0.000 2.684 297 T HA -0.154 4.193 4.350 -0.006 0.000 0.267 297 T C 2.095 176.763 174.700 -0.053 0.000 1.036 297 T CA 1.322 63.386 62.100 -0.058 0.000 1.148 297 T CB -0.263 68.567 68.868 -0.064 0.000 0.863 297 T HN -0.015 nan 8.240 nan 0.000 0.436 298 V N 1.491 121.369 119.914 -0.060 0.000 2.307 298 V HA -0.107 4.009 4.120 -0.006 0.000 0.245 298 V C 2.523 178.552 176.094 -0.109 0.000 1.045 298 V CA 1.415 63.671 62.300 -0.075 0.000 1.024 298 V CB -0.753 31.031 31.823 -0.064 0.000 0.651 298 V HN 0.431 nan 8.190 nan 0.000 0.449 299 L N -0.432 120.750 121.223 -0.068 0.000 2.042 299 L HA -0.249 4.088 4.340 -0.006 0.000 0.210 299 L C 2.616 179.475 176.870 -0.019 0.000 1.076 299 L CA 1.862 56.686 54.840 -0.026 0.000 0.749 299 L CB -0.669 41.468 42.059 0.129 0.000 0.893 299 L HN 0.312 nan 8.230 nan 0.000 0.432 300 K N -0.347 120.049 120.400 -0.007 0.000 2.026 300 K HA -0.144 4.172 4.320 -0.006 0.000 0.208 300 K C 2.221 178.813 176.600 -0.012 0.000 1.048 300 K CA 0.959 57.248 56.287 0.004 0.000 0.929 300 K CB -0.057 32.439 32.500 -0.008 0.000 0.713 300 K HN 0.094 nan 8.250 nan 0.000 0.439 301 K N 1.107 121.495 120.400 -0.020 0.000 2.097 301 K HA -0.075 4.242 4.320 -0.006 0.000 0.206 301 K C 2.126 178.770 176.600 0.074 0.000 1.049 301 K CA 1.110 57.424 56.287 0.045 0.000 0.933 301 K CB -0.281 32.249 32.500 0.051 0.000 0.717 301 K HN 0.184 nan 8.250 nan 0.000 0.442 302 L N 0.461 121.607 121.223 -0.127 0.000 2.056 302 L HA -0.173 4.163 4.340 -0.006 0.000 0.207 302 L C 2.474 179.259 176.870 -0.143 0.000 1.078 302 L CA 1.123 55.801 54.840 -0.270 0.000 0.749 302 L CB -0.369 41.215 42.059 -0.791 0.000 0.901 302 L HN 0.125 nan 8.230 nan 0.000 0.433 303 E N 0.870 121.034 120.200 -0.061 0.000 2.047 303 E HA -0.220 4.127 4.350 -0.006 0.000 0.191 303 E C 1.974 178.606 176.600 0.053 0.000 0.987 303 E CA 1.392 57.865 56.400 0.122 0.000 0.799 303 E CB 0.020 29.835 29.700 0.191 0.000 0.752 303 E HN 0.397 nan 8.360 nan 0.000 0.449 304 E N -1.041 119.157 120.200 -0.004 0.000 2.204 304 E HA -0.169 4.178 4.350 -0.006 0.000 0.195 304 E C 1.097 177.597 176.600 -0.167 0.000 0.990 304 E CA 1.034 57.378 56.400 -0.094 0.000 0.821 304 E CB -0.164 29.439 29.700 -0.163 0.000 0.750 304 E HN 0.480 nan 8.360 nan 0.000 0.477 305 H N -1.132 117.924 119.070 -0.024 0.000 2.538 305 H HA 0.198 4.750 4.556 -0.006 0.000 0.286 305 H C 1.059 176.378 175.328 -0.016 0.000 1.035 305 H CA 0.392 56.426 56.048 -0.023 0.000 1.169 305 H CB 0.600 30.339 29.762 -0.038 0.000 1.417 305 H HN 0.284 nan 8.280 nan 0.000 0.567 306 G N 0.681 109.524 108.800 0.072 0.000 2.162 306 G HA2 -0.317 3.639 3.960 -0.006 0.000 0.260 306 G HA3 -0.317 3.639 3.960 -0.006 0.000 0.260 306 G C 0.277 175.220 174.900 0.073 0.000 0.976 306 G CA 0.151 45.287 45.100 0.060 0.000 0.655 306 G HN 0.448 nan 8.290 nan 0.000 0.533 307 L N 0.106 121.379 121.223 0.083 0.000 2.360 307 L HA 0.587 4.924 4.340 -0.006 0.000 0.276 307 L C 1.584 178.602 176.870 0.246 0.000 1.121 307 L CA 0.772 55.669 54.840 0.095 0.000 0.845 307 L CB 0.717 42.779 42.059 0.005 0.000 1.143 307 L HN 0.320 nan 8.230 nan 0.000 0.452 308 K N 4.752 125.268 120.400 0.192 0.000 2.108 308 K HA 0.076 4.392 4.320 -0.006 0.000 0.204 308 K C 1.287 177.958 176.600 0.118 0.000 1.036 308 K CA 0.538 56.917 56.287 0.154 0.000 0.965 308 K CB -0.191 32.340 32.500 0.052 0.000 0.804 308 K HN 0.686 nan 8.250 nan 0.000 0.454 309 R N 1.180 121.746 120.500 0.110 0.000 2.429 309 R HA 0.356 4.693 4.340 -0.006 0.000 0.302 309 R C -1.165 175.239 176.300 0.174 0.000 1.268 309 R CA -0.291 55.839 56.100 0.050 0.000 1.090 309 R CB -0.831 29.481 30.300 0.021 0.000 1.102 309 R HN 0.514 nan 8.270 nan 0.000 0.522 310 F N -0.648 119.310 119.950 0.013 0.000 2.645 310 F HA 0.489 5.012 4.527 -0.006 0.000 0.310 310 F C -0.739 175.088 175.800 0.046 0.000 1.102 310 F CA -1.224 56.796 58.000 0.033 0.000 0.952 310 F CB 1.225 40.239 39.000 0.024 0.000 1.326 310 F HN 0.119 nan 8.300 nan 0.000 0.456 311 T N -0.659 114.019 114.554 0.206 0.000 2.867 311 T HA 0.513 4.859 4.350 -0.006 0.000 0.282 311 T C -0.871 173.926 174.700 0.161 0.000 1.000 311 T CA -0.959 61.212 62.100 0.119 0.000 1.042 311 T CB 1.334 70.330 68.868 0.214 0.000 0.973 311 T HN 0.739 nan 8.240 nan 0.000 0.465 312 K N 4.139 124.583 120.400 0.073 0.000 2.268 312 K HA 0.358 4.675 4.320 -0.006 0.000 0.276 312 K C -2.262 174.398 176.600 0.099 0.000 1.080 312 K CA -1.778 54.568 56.287 0.097 0.000 0.910 312 K CB 0.807 33.331 32.500 0.040 0.000 1.163 312 K HN 0.555 nan 8.250 nan 0.000 0.465 313 P HA 0.091 nan 4.420 nan 0.000 0.275 313 P C -0.264 177.151 177.300 0.192 0.000 1.228 313 P CA -0.306 62.869 63.100 0.125 0.000 0.786 313 P CB 1.559 33.340 31.700 0.135 0.000 0.927 314 S N 0.276 116.037 115.700 0.103 0.000 2.503 314 S HA 0.290 4.756 4.470 -0.006 0.000 0.217 314 S C 0.968 175.545 174.600 -0.038 0.000 0.999 314 S CA 0.531 58.790 58.200 0.099 0.000 0.914 314 S CB 0.057 63.270 63.200 0.020 0.000 0.782 314 S HN 0.843 nan 8.310 nan 0.000 0.520 315 G N -0.443 108.267 108.800 -0.150 0.000 2.645 315 G HA2 0.663 4.620 3.960 -0.006 0.000 0.292 315 G HA3 0.663 4.620 3.960 -0.006 0.000 0.292 315 G C -0.676 173.984 174.900 -0.399 0.000 1.415 315 G CA -0.033 44.781 45.100 -0.478 0.000 0.785 315 G HN 0.742 nan 8.290 nan 0.000 0.483 316 A N -1.450 121.036 122.820 -0.556 0.000 6.507 316 A HA 0.223 4.539 4.320 -0.006 0.000 0.242 316 A C 0.214 177.495 177.584 -0.505 0.000 2.201 316 A CA 1.366 52.958 52.037 -0.743 0.000 0.699 316 A CB -1.412 16.988 19.000 -1.000 0.000 0.971 316 A HN 2.349 nan 8.150 nan 0.000 0.369 317 F N -2.983 116.575 119.950 -0.653 0.000 2.850 317 F HA 0.703 5.227 4.527 -0.006 0.000 0.329 317 F C -0.338 175.119 175.800 -0.573 0.000 1.182 317 F CA -0.934 56.759 58.000 -0.512 0.000 1.270 317 F CB -0.516 38.102 39.000 -0.635 0.000 0.979 317 F HN 0.436 nan 8.300 nan 0.000 0.506 318 Y N 1.040 121.288 120.300 -0.086 0.000 2.468 318 Y HA 0.722 5.268 4.550 -0.006 0.000 0.342 318 Y C -0.156 175.718 175.900 -0.044 0.000 1.021 318 Y CA -1.907 56.151 58.100 -0.070 0.000 1.079 318 Y CB 1.939 40.269 38.460 -0.217 0.000 1.226 318 Y HN -0.011 nan 8.280 nan 0.000 0.460 319 I N 2.218 122.875 120.570 0.146 0.000 2.447 319 I HA 0.315 4.482 4.170 -0.006 0.000 0.287 319 I C -0.774 175.386 176.117 0.072 0.000 1.023 319 I CA -0.525 60.837 61.300 0.105 0.000 1.083 319 I CB 2.039 40.092 38.000 0.089 0.000 1.245 319 I HN 0.578 nan 8.210 nan 0.000 0.434 320 T N 5.387 119.985 114.554 0.073 0.000 2.795 320 T HA 0.749 5.095 4.350 -0.006 0.000 0.282 320 T C -0.252 174.541 174.700 0.154 0.000 0.980 320 T CA -0.470 61.663 62.100 0.056 0.000 1.012 320 T CB 1.494 70.363 68.868 0.002 0.000 0.936 320 T HN 0.692 nan 8.240 nan 0.000 0.457 321 A N 2.032 124.926 122.820 0.124 0.000 2.515 321 A HA 0.824 5.140 4.320 -0.006 0.000 0.298 321 A C -0.421 177.222 177.584 0.099 0.000 1.059 321 A CA -0.872 51.258 52.037 0.156 0.000 0.698 321 A CB 1.075 20.142 19.000 0.112 0.000 1.289 321 A HN 0.876 nan 8.150 nan 0.000 0.404 322 E N 1.485 121.744 120.200 0.098 0.000 2.156 322 E HA 0.621 4.968 4.350 -0.006 0.000 0.279 322 E C -0.773 175.826 176.600 -0.002 0.000 0.965 322 E CA -0.532 55.894 56.400 0.042 0.000 0.789 322 E CB 0.746 30.470 29.700 0.040 0.000 1.098 322 E HN 0.666 nan 8.360 nan 0.000 0.397 323 L N 2.819 124.004 121.223 -0.064 0.000 2.375 323 L HA 0.543 4.879 4.340 -0.006 0.000 0.268 323 L C -1.730 175.060 176.870 -0.134 0.000 1.058 323 L CA -2.147 52.606 54.840 -0.145 0.000 0.803 323 L CB 2.192 44.082 42.059 -0.281 0.000 1.212 323 L HN 0.512 nan 8.230 nan 0.000 0.451 324 P HA 0.207 nan 4.420 nan 0.000 0.214 324 P C -0.910 176.317 177.300 -0.121 0.000 1.826 324 P CA 0.045 63.080 63.100 -0.108 0.000 0.977 324 P CB 0.285 31.932 31.700 -0.088 0.000 1.930 325 V N -0.149 119.688 119.914 -0.129 0.000 3.078 325 V HA 0.441 4.558 4.120 -0.006 0.000 0.311 325 V C 1.688 177.756 176.094 -0.043 0.000 1.138 325 V CA -0.214 62.031 62.300 -0.092 0.000 1.007 325 V CB 1.398 33.074 31.823 -0.244 0.000 1.045 325 V HN 0.145 nan 8.190 nan 0.000 0.432 326 E N 1.084 121.290 120.200 0.010 0.000 2.028 326 E HA -0.114 4.232 4.350 -0.006 0.000 0.191 326 E C 0.558 177.160 176.600 0.004 0.000 0.988 326 E CA 1.749 58.153 56.400 0.007 0.000 0.799 326 E CB -0.003 29.709 29.700 0.021 0.000 0.755 326 E HN 0.823 nan 8.360 nan 0.000 0.447 327 D N -2.294 118.121 120.400 0.024 0.000 2.549 327 D HA 0.618 5.254 4.640 -0.006 0.000 0.251 327 D C 0.621 176.925 176.300 0.008 0.000 1.153 327 D CA 0.234 54.245 54.000 0.019 0.000 0.861 327 D CB 1.366 42.191 40.800 0.041 0.000 1.207 327 D HN 0.134 nan 8.370 nan 0.000 0.543 328 A N 3.637 126.456 122.820 -0.001 0.000 1.933 328 A HA -0.141 4.175 4.320 -0.006 0.000 0.218 328 A C 1.808 179.430 177.584 0.064 0.000 1.175 328 A CA 1.415 53.465 52.037 0.022 0.000 0.628 328 A CB -0.429 18.586 19.000 0.025 0.000 0.814 328 A HN 0.706 nan 8.150 nan 0.000 0.444 329 E N -0.396 119.829 120.200 0.042 0.000 2.153 329 E HA -0.176 4.171 4.350 -0.006 0.000 0.194 329 E C 2.058 178.664 176.600 0.010 0.000 0.988 329 E CA 1.276 57.694 56.400 0.029 0.000 0.811 329 E CB -0.038 29.679 29.700 0.028 0.000 0.746 329 E HN 0.603 nan 8.360 nan 0.000 0.466 330 E N -0.273 119.948 120.200 0.035 0.000 2.072 330 E HA -0.177 4.169 4.350 -0.006 0.000 0.191 330 E C 1.638 178.286 176.600 0.079 0.000 0.985 330 E CA 1.163 57.602 56.400 0.064 0.000 0.801 330 E CB -0.603 29.173 29.700 0.127 0.000 0.750 330 E HN 0.557 nan 8.360 nan 0.000 0.452 331 F N 1.106 120.930 119.950 -0.211 0.000 2.186 331 F HA 0.100 4.623 4.527 -0.006 0.000 0.299 331 F C 2.292 178.010 175.800 -0.137 0.000 1.090 331 F CA 1.656 59.371 58.000 -0.475 0.000 1.307 331 F CB -0.840 37.653 39.000 -0.846 0.000 1.019 331 F HN 0.274 nan 8.300 nan 0.000 0.489 332 A N 0.929 123.609 122.820 -0.233 0.000 1.902 332 A HA -0.204 4.113 4.320 -0.006 0.000 0.217 332 A C 2.441 179.895 177.584 -0.215 0.000 1.181 332 A CA 1.753 53.634 52.037 -0.261 0.000 0.623 332 A CB -0.906 18.047 19.000 -0.078 0.000 0.818 332 A HN 0.491 nan 8.150 nan 0.000 0.443 333 R N -1.837 118.566 120.500 -0.161 0.000 2.075 333 R HA -0.147 4.189 4.340 -0.006 0.000 0.232 333 R C 1.180 177.389 176.300 -0.152 0.000 1.126 333 R CA 0.929 56.885 56.100 -0.240 0.000 0.963 333 R CB -0.309 29.749 30.300 -0.404 0.000 0.858 333 R HN 0.626 nan 8.270 nan 0.000 0.435 337 T N -2.751 111.729 114.554 -0.123 0.000 2.735 337 T HA -0.026 4.320 4.350 -0.006 0.000 0.256 337 T C 0.815 175.393 174.700 -0.204 0.000 1.042 337 T CA 1.585 63.627 62.100 -0.097 0.000 1.147 337 T CB -0.259 68.582 68.868 -0.045 0.000 0.865 337 T HN 0.074 nan 8.240 nan 0.000 0.421 338 D N 0.687 120.837 120.400 -0.417 0.000 2.491 338 D HA 0.439 5.076 4.640 -0.006 0.000 0.228 338 D C -0.888 175.024 176.300 -0.646 0.000 1.183 338 D CA -0.238 53.454 54.000 -0.512 0.000 0.827 338 D CB -0.152 40.310 40.800 -0.564 0.000 0.989 338 D HN 0.418 nan 8.370 nan 0.000 0.494 339 F N 1.519 121.054 119.950 -0.691 0.000 2.650 339 F HA 0.425 4.949 4.527 -0.006 0.000 0.310 339 F C -1.598 174.027 175.800 -0.292 0.000 1.112 339 F CA -0.781 56.882 58.000 -0.561 0.000 0.986 339 F CB 1.366 39.851 39.000 -0.858 0.000 1.285 339 F HN -0.086 nan 8.300 nan 0.000 0.440 343 G N 0.207 108.942 108.800 -0.109 0.000 2.179 343 G HA2 -0.161 3.796 3.960 -0.006 0.000 0.257 343 G HA3 -0.161 3.796 3.960 -0.006 0.000 0.257 343 G C 0.051 174.892 174.900 -0.097 0.000 1.010 343 G CA 0.851 45.890 45.100 -0.103 0.000 0.736 343 G HN 0.871 nan 8.290 nan 0.000 0.513 344 E N -0.897 119.247 120.200 -0.092 0.000 2.312 344 E HA 0.731 5.077 4.350 -0.006 0.000 0.267 344 E C -0.446 176.140 176.600 -0.024 0.000 0.894 344 E CA -0.506 55.862 56.400 -0.053 0.000 0.773 344 E CB 2.401 32.145 29.700 0.074 0.000 1.241 344 E HN 0.125 nan 8.360 nan 0.000 0.432 345 T N 0.333 114.889 114.554 0.002 0.000 2.843 345 T HA 0.510 4.857 4.350 -0.006 0.000 0.302 345 T C -1.025 173.732 174.700 0.094 0.000 1.232 345 T CA -0.282 61.862 62.100 0.074 0.000 1.009 345 T CB 1.935 70.804 68.868 0.002 0.000 1.254 345 T HN 0.396 nan 8.240 nan 0.000 0.504 349 A N 2.147 125.023 122.820 0.093 0.000 2.249 349 A HA 0.932 5.249 4.320 -0.006 0.000 0.314 349 A C -2.588 175.067 177.584 0.119 0.000 1.290 349 A CA -1.824 50.288 52.037 0.125 0.000 0.893 349 A CB 0.390 19.498 19.000 0.180 0.000 1.165 349 A HN 0.763 nan 8.150 nan 0.000 0.530 350 P HA 0.035 nan 4.420 nan 0.000 0.265 350 P C 0.627 178.039 177.300 0.186 0.000 1.193 350 P CA -0.154 63.016 63.100 0.117 0.000 0.765 350 P CB 0.635 32.390 31.700 0.093 0.000 0.823 351 L N 3.587 124.907 121.223 0.160 0.000 2.554 351 L HA 0.095 4.432 4.340 -0.006 0.000 0.226 351 L C 2.236 179.338 176.870 0.386 0.000 1.137 351 L CA 1.049 56.031 54.840 0.236 0.000 0.863 351 L CB -0.778 41.365 42.059 0.141 0.000 0.985 351 L HN 0.261 nan 8.230 nan 0.000 0.451 352 R N -0.536 120.107 120.500 0.238 0.000 2.127 352 R HA -0.153 4.184 4.340 -0.006 0.000 0.238 352 R C 1.914 178.318 176.300 0.174 0.000 1.134 352 R CA 1.404 57.612 56.100 0.179 0.000 0.975 352 R CB -0.517 29.829 30.300 0.076 0.000 0.865 352 R HN 0.485 nan 8.270 nan 0.000 0.447 353 G N -0.924 107.941 108.800 0.110 0.000 2.598 353 G HA2 -0.156 3.800 3.960 -0.006 0.000 0.215 353 G HA3 -0.156 3.800 3.960 -0.006 0.000 0.215 353 G C 0.715 175.409 174.900 -0.343 0.000 1.131 353 G CA 0.031 45.060 45.100 -0.119 0.000 0.785 353 G HN 0.280 nan 8.290 nan 0.000 0.539 354 F N -0.797 119.042 119.950 -0.186 0.000 2.765 354 F HA 0.401 4.925 4.527 -0.006 0.000 0.302 354 F C 0.073 175.526 175.800 -0.577 0.000 1.111 354 F CA -0.641 57.076 58.000 -0.471 0.000 1.359 354 F CB 0.131 38.882 39.000 -0.415 0.000 1.097 354 F HN -0.045 nan 8.300 nan 0.000 0.577 355 Y N -0.746 119.491 120.300 -0.106 0.000 2.468 355 Y HA 0.405 4.952 4.550 -0.006 0.000 0.342 355 Y C 0.702 176.627 175.900 0.040 0.000 1.021 355 Y CA -0.995 57.115 58.100 0.016 0.000 1.079 355 Y CB 1.503 40.007 38.460 0.073 0.000 1.226 355 Y HN -0.216 nan 8.280 nan 0.000 0.460 356 L N 0.454 121.879 121.223 0.336 0.000 2.286 356 L HA 0.047 4.383 4.340 -0.006 0.000 0.203 356 L C 0.723 177.706 176.870 0.190 0.000 1.068 356 L CA 0.323 55.312 54.840 0.249 0.000 0.811 356 L CB -0.016 42.211 42.059 0.280 0.000 0.989 356 L HN 0.719 nan 8.230 nan 0.000 0.467 357 T N 0.309 114.993 114.554 0.217 0.000 2.831 357 T HA 0.112 4.459 4.350 -0.006 0.000 0.291 357 T C -2.338 172.424 174.700 0.103 0.000 0.981 357 T CA -1.311 60.879 62.100 0.151 0.000 1.174 357 T CB -0.053 68.911 68.868 0.160 0.000 0.929 357 T HN -0.021 nan 8.240 nan 0.000 0.532 358 P HA 0.330 nan 4.420 nan 0.000 0.271 358 P C 1.139 178.442 177.300 0.006 0.000 1.216 358 P CA 0.455 63.577 63.100 0.036 0.000 0.771 358 P CB 0.748 32.469 31.700 0.034 0.000 0.864 359 G N 1.919 110.706 108.800 -0.021 0.000 2.258 359 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.233 359 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.233 359 G C -0.026 174.802 174.900 -0.120 0.000 1.006 359 G CA -0.266 44.804 45.100 -0.049 0.000 0.620 359 G HN 0.481 nan 8.290 nan 0.000 0.511 360 L N 0.735 121.838 121.223 -0.201 0.000 2.371 360 L HA 0.503 4.840 4.340 -0.006 0.000 0.272 360 L C 1.723 178.170 176.870 -0.706 0.000 1.124 360 L CA 0.689 55.237 54.840 -0.487 0.000 0.816 360 L CB 1.007 42.678 42.059 -0.648 0.000 1.129 360 L HN 1.156 nan 8.230 nan 0.000 0.448 361 G N 1.792 110.194 108.800 -0.664 0.000 2.176 361 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.252 361 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.252 361 G C 0.928 175.770 174.900 -0.096 0.000 1.024 361 G CA 0.626 45.535 45.100 -0.319 0.000 0.755 361 G HN 0.805 nan 8.290 nan 0.000 0.507 362 K N 0.030 120.369 120.400 -0.102 0.000 2.103 362 K HA 0.053 4.369 4.320 -0.006 0.000 0.204 362 K C 2.025 178.611 176.600 -0.023 0.000 1.052 362 K CA 1.301 57.562 56.287 -0.044 0.000 0.945 362 K CB -0.135 32.338 32.500 -0.045 0.000 0.722 362 K HN 0.413 nan 8.250 nan 0.000 0.443 363 K N 0.506 120.887 120.400 -0.031 0.000 2.397 363 K HA 0.123 4.440 4.320 -0.006 0.000 0.202 363 K C -0.489 176.101 176.600 -0.016 0.000 1.022 363 K CA 0.034 56.301 56.287 -0.032 0.000 1.141 363 K CB 0.905 33.381 32.500 -0.041 0.000 0.857 363 K HN 0.151 nan 8.250 nan 0.000 0.514 364 E N 1.670 121.880 120.200 0.016 0.000 2.212 364 E HA 0.470 4.817 4.350 -0.006 0.000 0.270 364 E C -0.368 176.264 176.600 0.055 0.000 0.956 364 E CA -0.738 55.693 56.400 0.050 0.000 0.825 364 E CB 1.915 31.680 29.700 0.108 0.000 1.167 364 E HN 0.123 nan 8.360 nan 0.000 0.400 365 I N -1.992 118.605 120.570 0.044 0.000 3.074 365 I HA 0.620 4.786 4.170 -0.006 0.000 0.310 365 I C -1.011 175.103 176.117 -0.006 0.000 1.153 365 I CA -1.176 60.145 61.300 0.035 0.000 0.993 365 I CB 2.377 40.409 38.000 0.055 0.000 1.237 365 I HN 0.326 nan 8.210 nan 0.000 0.443 366 R N 3.490 123.970 120.500 -0.033 0.000 2.599 366 R HA 0.733 5.069 4.340 -0.006 0.000 0.295 366 R C -1.797 174.524 176.300 0.035 0.000 0.963 366 R CA -0.709 55.348 56.100 -0.073 0.000 0.883 366 R CB 1.905 32.038 30.300 -0.278 0.000 1.171 366 R HN 0.784 nan 8.270 nan 0.000 0.450 367 I N 3.172 123.788 120.570 0.077 0.000 2.389 367 I HA 0.369 4.535 4.170 -0.006 0.000 0.288 367 I C -0.240 175.992 176.117 0.191 0.000 0.999 367 I CA -0.790 60.575 61.300 0.108 0.000 1.129 367 I CB 2.025 40.058 38.000 0.055 0.000 1.288 367 I HN 0.650 nan 8.210 nan 0.000 0.444 368 A N 5.431 128.383 122.820 0.220 0.000 2.260 368 A HA 0.373 4.690 4.320 -0.006 0.000 0.308 368 A C -0.148 177.498 177.584 0.103 0.000 1.254 368 A CA -0.377 51.803 52.037 0.238 0.000 0.874 368 A CB 0.287 19.489 19.000 0.338 0.000 1.153 368 A HN 0.866 nan 8.150 nan 0.000 0.527 369 C N 3.702 123.040 119.300 0.065 0.000 2.861 369 C HA 0.319 4.776 4.460 -0.006 0.000 0.542 369 C C 1.380 176.334 174.990 -0.060 0.000 1.074 369 C CA -0.087 58.948 59.018 0.028 0.000 1.232 369 C CB -2.158 25.636 27.740 0.090 0.000 1.433 369 C HN 0.719 nan 8.230 nan 0.000 0.606 370 V N -0.540 119.321 119.914 -0.088 0.000 2.933 370 V HA 0.504 4.621 4.120 -0.006 0.000 0.374 370 V C -0.213 175.839 176.094 -0.071 0.000 1.321 370 V CA 0.142 62.358 62.300 -0.140 0.000 1.290 370 V CB -0.859 30.871 31.823 -0.156 0.000 1.346 370 V HN 0.553 nan 8.190 nan 0.000 0.560 371 L N -0.860 120.325 121.223 -0.062 0.000 2.376 371 L HA 0.549 4.885 4.340 -0.006 0.000 0.258 371 L C 0.189 177.011 176.870 -0.079 0.000 1.013 371 L CA -0.815 53.999 54.840 -0.043 0.000 0.822 371 L CB 2.479 44.538 42.059 0.001 0.000 1.388 371 L HN 0.077 nan 8.230 nan 0.000 0.413 372 E N 0.119 120.277 120.200 -0.070 0.000 2.442 372 E HA -0.064 4.282 4.350 -0.006 0.000 0.262 372 E C 0.773 177.325 176.600 -0.081 0.000 1.004 372 E CA 0.162 56.511 56.400 -0.086 0.000 0.928 372 E CB 0.928 30.594 29.700 -0.056 0.000 0.937 372 E HN 0.695 nan 8.360 nan 0.000 0.446 373 K N 1.317 121.660 120.400 -0.096 0.000 2.089 373 K HA -0.311 4.006 4.320 -0.006 0.000 0.210 373 K C 1.090 177.650 176.600 -0.067 0.000 1.048 373 K CA 2.390 58.626 56.287 -0.084 0.000 0.926 373 K CB -0.158 32.287 32.500 -0.091 0.000 0.714 373 K HN 0.318 nan 8.250 nan 0.000 0.448 374 D N 1.086 121.452 120.400 -0.056 0.000 2.144 374 D HA -0.048 4.589 4.640 -0.006 0.000 0.200 374 D C 2.083 178.349 176.300 -0.058 0.000 0.978 374 D CA 0.982 54.953 54.000 -0.047 0.000 0.833 374 D CB -0.131 40.649 40.800 -0.033 0.000 0.961 374 D HN 0.202 nan 8.370 nan 0.000 0.470 375 L N -0.051 121.138 121.223 -0.056 0.000 2.056 375 L HA -0.125 4.212 4.340 -0.006 0.000 0.207 375 L C 2.265 179.048 176.870 -0.145 0.000 1.078 375 L CA 0.392 55.185 54.840 -0.079 0.000 0.749 375 L CB -0.296 41.754 42.059 -0.016 0.000 0.901 375 L HN 0.092 nan 8.230 nan 0.000 0.433 376 L N -0.581 120.583 121.223 -0.097 0.000 2.046 376 L HA -0.219 4.117 4.340 -0.006 0.000 0.208 376 L C 2.764 179.573 176.870 -0.102 0.000 1.077 376 L CA 1.809 56.593 54.840 -0.093 0.000 0.747 376 L CB -0.589 41.430 42.059 -0.066 0.000 0.896 376 L HN 0.152 nan 8.230 nan 0.000 0.432 377 S N -1.064 114.585 115.700 -0.085 0.000 2.368 377 S HA -0.236 4.230 4.470 -0.006 0.000 0.225 377 S C 2.248 176.803 174.600 -0.076 0.000 1.030 377 S CA 1.366 59.528 58.200 -0.063 0.000 0.999 377 S CB -0.280 62.894 63.200 -0.044 0.000 0.844 377 S HN 0.469 nan 8.310 nan 0.000 0.459 378 R N 1.524 121.954 120.500 -0.116 0.000 2.075 378 R HA 0.193 4.530 4.340 -0.006 0.000 0.232 378 R C 2.217 178.380 176.300 -0.229 0.000 1.126 378 R CA 1.818 57.832 56.100 -0.143 0.000 0.963 378 R CB -1.258 28.950 30.300 -0.154 0.000 0.858 378 R HN 0.365 nan 8.270 nan 0.000 0.435 379 A N 0.789 123.390 122.820 -0.365 0.000 1.940 379 A HA -0.107 4.210 4.320 -0.006 0.000 0.219 379 A C 2.017 179.524 177.584 -0.129 0.000 1.176 379 A CA 1.571 53.400 52.037 -0.346 0.000 0.631 379 A CB -0.500 18.332 19.000 -0.280 0.000 0.814 379 A HN 0.310 nan 8.150 nan 0.000 0.446 380 I N 0.248 120.751 120.570 -0.112 0.000 2.353 380 I HA -0.134 4.032 4.170 -0.006 0.000 0.248 380 I C 1.623 177.654 176.117 -0.143 0.000 1.119 380 I CA 1.181 62.419 61.300 -0.103 0.000 1.417 380 I CB -1.448 36.498 38.000 -0.091 0.000 1.078 380 I HN 0.265 nan 8.210 nan 0.000 0.421 381 D N 0.999 121.343 120.400 -0.093 0.000 2.117 381 D HA -0.125 4.512 4.640 -0.006 0.000 0.197 381 D C 2.443 178.719 176.300 -0.041 0.000 0.987 381 D CA 1.042 54.999 54.000 -0.072 0.000 0.829 381 D CB -0.125 40.696 40.800 0.034 0.000 0.961 381 D HN 0.123 nan 8.370 nan 0.000 0.460 382 V N 1.014 120.939 119.914 0.020 0.000 2.343 382 V HA -0.146 3.970 4.120 -0.006 0.000 0.247 382 V C 1.485 177.667 176.094 0.146 0.000 1.051 382 V CA 0.519 62.903 62.300 0.141 0.000 1.036 382 V CB -0.386 31.542 31.823 0.175 0.000 0.654 382 V HN 0.111 nan 8.190 nan 0.000 0.451 386 G N 0.719 109.408 108.800 -0.185 0.000 2.408 386 G HA2 0.111 4.067 3.960 -0.006 0.000 0.217 386 G HA3 0.111 4.067 3.960 -0.006 0.000 0.217 386 G C 1.739 176.621 174.900 -0.029 0.000 1.150 386 G CA 1.470 46.122 45.100 -0.746 0.000 0.776 386 G HN 0.668 nan 8.290 nan 0.000 0.542 387 L N 1.248 122.507 121.223 0.060 0.000 2.141 387 L HA 0.265 4.602 4.340 -0.006 0.000 0.209 387 L C 2.223 179.052 176.870 -0.070 0.000 1.094 387 L CA 1.783 56.567 54.840 -0.092 0.000 0.763 387 L CB -0.896 40.999 42.059 -0.274 0.000 0.908 387 L HN 0.307 nan 8.230 nan 0.000 0.437 391 C N 2.140 121.351 119.300 -0.148 0.000 2.419 391 C HA 0.429 4.885 4.460 -0.006 0.000 0.281 391 C C 1.819 176.691 174.990 -0.197 0.000 1.336 391 C CA 0.743 59.660 59.018 -0.169 0.000 1.770 391 C CB -2.072 25.622 27.740 -0.076 0.000 1.929 391 C HN 0.615 nan 8.230 nan 0.000 0.509 392 S N 0.000 115.611 115.700 -0.149 0.000 2.498 392 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 392 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 392 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 392 S HN 0.000 nan 8.310 nan 0.000 0.517