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 2fk7_1_A DATA FIRST_RESID 22 DATA SEQUENCE QAHYDVSDDF FALFQDPTRT YSCAYFEPPE LTLEEAQYAK VDLNLDKLDL DATA SEQUENCE KPGMTLLDIG CGWGTTMRRA VERFDVNVIG LTLSKNQHAR CEQVLASIDT DATA SEQUENCE NRSRQVLLQG WEDFAEPVDR IVSIEAFEHX XXENYDDFFK RCFNIMPADG DATA SEQUENCE RMTVQSSVSY HPYEMAARGK KLSFETARFI KFIVTEIFPG GRLPSTEMMV DATA SEQUENCE EHGEKAGFTV PEPLSLRPHY IKTLRIWGDT LQSNKDKAIE VTSEEVYNRY DATA SEQUENCE MKYLRGCEHY FTDEMLDCSL VTYLKPGAAA 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.130 176.000 0.216 0.000 1.003 22 Q CA 0.000 55.962 55.803 0.266 0.000 1.022 22 Q CB 0.000 28.829 28.738 0.152 0.000 1.108 23 A N 0.899 123.782 122.820 0.104 0.000 2.235 23 A HA -0.086 4.237 4.320 0.005 0.000 0.208 23 A C 1.396 178.990 177.584 0.016 0.000 1.172 23 A CA 0.773 52.850 52.037 0.067 0.000 0.786 23 A CB -0.697 18.329 19.000 0.044 0.000 0.804 23 A HN 0.447 nan 8.150 nan 0.000 0.479 24 H N -1.460 117.505 119.070 -0.175 0.000 2.495 24 H HA -0.085 4.474 4.556 0.005 0.000 0.287 24 H C 0.469 175.548 175.328 -0.414 0.000 1.033 24 H CA 1.358 57.193 56.048 -0.356 0.000 1.307 24 H CB 0.149 29.567 29.762 -0.573 0.000 1.401 24 H HN 0.602 nan 8.280 nan 0.000 0.555 25 Y N 1.086 121.387 120.300 0.002 0.000 2.457 25 Y HA 0.101 4.655 4.550 0.006 0.000 0.263 25 Y C 0.162 176.053 175.900 -0.014 0.000 1.164 25 Y CA -0.530 57.544 58.100 -0.044 0.000 1.274 25 Y CB 0.130 38.576 38.460 -0.024 0.000 1.097 25 Y HN 0.078 nan 8.280 nan 0.000 0.523 26 D N 0.784 121.229 120.400 0.075 0.000 2.425 26 D HA 0.202 4.845 4.640 0.005 0.000 0.247 26 D C -0.218 176.112 176.300 0.049 0.000 1.147 26 D CA 0.431 54.492 54.000 0.102 0.000 0.879 26 D CB 1.970 42.813 40.800 0.071 0.000 1.179 26 D HN -0.154 nan 8.370 nan 0.000 0.456 27 V N 1.459 121.447 119.914 0.124 0.000 2.680 27 V HA 0.278 4.401 4.120 0.005 0.000 0.309 27 V C 0.451 176.638 176.094 0.154 0.000 1.052 27 V CA -1.000 61.293 62.300 -0.012 0.000 0.908 27 V CB 1.960 33.585 31.823 -0.331 0.000 1.001 27 V HN 0.673 nan 8.190 nan 0.000 0.431 28 S N 1.734 117.474 115.700 0.067 0.000 2.579 28 S HA 0.089 4.562 4.470 0.005 0.000 0.275 28 S C 0.733 175.493 174.600 0.267 0.000 1.345 28 S CA -0.285 58.004 58.200 0.149 0.000 1.031 28 S CB 0.707 63.956 63.200 0.082 0.000 0.892 28 S HN 0.708 nan 8.310 nan 0.000 0.529 29 D N 1.439 122.019 120.400 0.300 0.000 2.190 29 D HA -0.120 4.523 4.640 0.005 0.000 0.200 29 D C 1.077 177.477 176.300 0.166 0.000 0.992 29 D CA 1.363 55.564 54.000 0.335 0.000 0.854 29 D CB -0.407 40.564 40.800 0.286 0.000 0.936 29 D HN 0.668 nan 8.370 nan 0.000 0.462 30 D N -0.304 120.148 120.400 0.086 0.000 2.263 30 D HA -0.129 4.514 4.640 0.005 0.000 0.208 30 D C 1.719 177.999 176.300 -0.033 0.000 0.971 30 D CA 0.251 54.252 54.000 0.003 0.000 0.867 30 D CB -0.398 40.405 40.800 0.006 0.000 0.929 30 D HN 0.286 nan 8.370 nan 0.000 0.492 31 F N 0.288 120.121 119.950 -0.195 0.000 2.118 31 F HA -0.079 4.451 4.527 0.005 0.000 0.293 31 F C 1.919 177.447 175.800 -0.454 0.000 1.102 31 F CA 0.991 58.786 58.000 -0.342 0.000 1.247 31 F CB -0.365 38.326 39.000 -0.516 0.000 1.017 31 F HN -0.201 nan 8.300 nan 0.000 0.475 32 F N 1.027 120.847 119.950 -0.218 0.000 2.154 32 F HA -0.246 4.284 4.527 0.005 0.000 0.301 32 F C 2.627 177.929 175.800 -0.830 0.000 1.087 32 F CA 1.230 58.780 58.000 -0.749 0.000 1.274 32 F CB -1.298 37.345 39.000 -0.595 0.000 1.009 32 F HN 0.105 nan 8.300 nan 0.000 0.485 33 A N 0.026 122.656 122.820 -0.317 0.000 2.024 33 A HA -0.150 4.173 4.320 0.005 0.000 0.220 33 A C 2.047 179.458 177.584 -0.289 0.000 1.164 33 A CA 1.311 53.173 52.037 -0.292 0.000 0.643 33 A CB -1.013 17.863 19.000 -0.206 0.000 0.806 33 A HN 0.470 nan 8.150 nan 0.000 0.451 34 L N -1.361 119.650 121.223 -0.353 0.000 2.599 34 L HA 0.062 4.405 4.340 0.005 0.000 0.230 34 L C 1.727 178.512 176.870 -0.142 0.000 1.141 34 L CA 0.488 55.174 54.840 -0.256 0.000 0.877 34 L CB -0.130 41.742 42.059 -0.312 0.000 1.009 34 L HN 0.735 nan 8.230 nan 0.000 0.447 35 F N -2.827 116.951 119.950 -0.285 0.000 2.819 35 F HA 0.349 4.879 4.527 0.005 0.000 0.325 35 F C 0.917 176.650 175.800 -0.111 0.000 1.041 35 F CA -0.708 57.183 58.000 -0.181 0.000 1.184 35 F CB -0.043 38.833 39.000 -0.207 0.000 1.019 35 F HN -0.164 nan 8.300 nan 0.000 0.590 36 Q N 2.667 122.227 119.800 -0.399 0.000 2.256 36 Q HA 0.172 4.515 4.340 0.005 0.000 0.232 36 Q C -0.042 175.979 176.000 0.034 0.000 0.965 36 Q CA -0.650 55.025 55.803 -0.214 0.000 0.908 36 Q CB 0.950 29.430 28.738 -0.430 0.000 1.209 36 Q HN 0.413 nan 8.270 nan 0.000 0.489 37 D N 0.376 120.877 120.400 0.169 0.000 2.384 37 D HA 0.003 4.646 4.640 0.005 0.000 0.244 37 D C -1.858 174.453 176.300 0.018 0.000 1.251 37 D CA -1.278 52.795 54.000 0.121 0.000 0.961 37 D CB 0.403 41.295 40.800 0.154 0.000 1.116 37 D HN 0.190 nan 8.370 nan 0.000 0.484 38 P HA -0.092 nan 4.420 nan 0.000 0.221 38 P C 1.275 178.540 177.300 -0.060 0.000 1.145 38 P CA 1.738 64.823 63.100 -0.025 0.000 0.795 38 P CB -0.158 31.550 31.700 0.014 0.000 0.775 39 T N -4.124 110.402 114.554 -0.047 0.000 3.160 39 T HA 0.055 4.408 4.350 0.005 0.000 0.257 39 T C 0.896 175.542 174.700 -0.090 0.000 1.147 39 T CA -0.170 61.887 62.100 -0.073 0.000 1.064 39 T CB -0.817 67.963 68.868 -0.147 0.000 0.949 39 T HN 0.053 nan 8.240 nan 0.000 0.526 40 R N 0.456 120.886 120.500 -0.117 0.000 3.651 40 R HA -0.109 4.234 4.340 0.005 0.000 0.292 40 R C -0.776 175.585 176.300 0.102 0.000 1.161 40 R CA 0.739 56.748 56.100 -0.151 0.000 0.787 40 R CB -2.962 27.002 30.300 -0.560 0.000 1.249 40 R HN 0.426 nan 8.270 nan 0.000 0.476 41 T N 0.577 115.219 114.554 0.147 0.000 2.761 41 T HA 0.083 4.436 4.350 0.005 0.000 0.296 41 T C 0.093 175.057 174.700 0.440 0.000 0.934 41 T CA -0.055 62.203 62.100 0.262 0.000 1.091 41 T CB 0.565 69.533 68.868 0.167 0.000 0.896 41 T HN 0.260 nan 8.240 nan 0.000 0.515 42 Y N 4.032 124.512 120.300 0.301 0.000 2.813 42 Y HA 0.370 4.924 4.550 0.005 0.000 0.378 42 Y C 0.320 176.577 175.900 0.596 0.000 1.023 42 Y CA -0.696 57.622 58.100 0.364 0.000 1.567 42 Y CB -0.239 38.371 38.460 0.250 0.000 1.492 42 Y HN 0.816 nan 8.280 nan 0.000 0.533 43 S N -0.803 115.357 115.700 0.768 0.000 2.615 43 S HA 0.172 4.646 4.470 0.005 0.000 0.269 43 S C -0.985 173.699 174.600 0.140 0.000 1.161 43 S CA -1.044 57.433 58.200 0.461 0.000 0.817 43 S CB 0.742 64.073 63.200 0.218 0.000 1.131 43 S HN 0.295 nan 8.310 nan 0.000 0.467 44 C N 2.386 121.419 119.300 -0.444 0.000 2.523 44 C HA 0.513 4.977 4.460 0.005 0.000 0.406 44 C C 1.239 176.021 174.990 -0.346 0.000 1.449 44 C CA 0.637 59.128 59.018 -0.878 0.000 1.588 44 C CB -1.877 25.232 27.740 -1.051 0.000 2.514 44 C HN 1.052 nan 8.230 nan 0.000 0.606 45 A N 5.443 128.094 122.820 -0.282 0.000 2.296 45 A HA 0.532 4.855 4.320 0.005 0.000 0.264 45 A C -0.895 176.565 177.584 -0.207 0.000 1.097 45 A CA -0.231 51.644 52.037 -0.269 0.000 0.811 45 A CB 0.227 18.953 19.000 -0.457 0.000 1.072 45 A HN 1.035 nan 8.150 nan 0.000 0.495 46 Y N 0.312 120.320 120.300 -0.487 0.000 2.426 46 Y HA 0.520 5.073 4.550 0.005 0.000 0.325 46 Y C -1.300 174.372 175.900 -0.379 0.000 0.989 46 Y CA -1.593 56.230 58.100 -0.461 0.000 1.284 46 Y CB 0.698 38.923 38.460 -0.391 0.000 1.104 46 Y HN 0.454 nan 8.280 nan 0.000 0.481 47 F N 4.671 124.607 119.950 -0.024 0.000 2.626 47 F HA 0.307 4.835 4.527 0.003 0.000 0.353 47 F C 0.207 175.884 175.800 -0.205 0.000 1.230 47 F CA 0.001 57.980 58.000 -0.035 0.000 1.298 47 F CB 0.188 39.227 39.000 0.065 0.000 1.670 47 F HN 0.271 nan 8.300 nan 0.000 0.633 48 E N 3.232 123.213 120.200 -0.365 0.000 2.220 48 E HA 0.285 4.638 4.350 0.005 0.000 0.256 48 E C -2.375 174.150 176.600 -0.125 0.000 0.881 48 E CA -1.959 54.267 56.400 -0.290 0.000 0.766 48 E CB 1.870 31.249 29.700 -0.536 0.000 1.187 48 E HN 0.146 nan 8.360 nan 0.000 0.419 49 P HA 0.206 nan 4.420 nan 0.000 0.273 49 P C -2.142 175.187 177.300 0.047 0.000 1.250 49 P CA -1.316 61.780 63.100 -0.007 0.000 0.793 49 P CB 0.475 32.181 31.700 0.011 0.000 1.011 50 P HA -0.125 nan 4.420 nan 0.000 0.221 50 P C 0.625 177.985 177.300 0.100 0.000 1.145 50 P CA 1.413 64.563 63.100 0.082 0.000 0.795 50 P CB -0.100 31.602 31.700 0.003 0.000 0.775 51 E N -0.941 119.307 120.200 0.079 0.000 2.494 51 E HA 0.050 4.403 4.350 0.005 0.000 0.193 51 E C 0.440 177.115 176.600 0.126 0.000 1.074 51 E CA 0.004 56.450 56.400 0.077 0.000 0.867 51 E CB -0.615 29.111 29.700 0.044 0.000 0.924 51 E HN 0.285 nan 8.360 nan 0.000 0.502 52 L N 1.871 123.210 121.223 0.193 0.000 2.461 52 L HA 0.101 4.444 4.340 0.005 0.000 0.272 52 L C 0.981 178.009 176.870 0.262 0.000 1.197 52 L CA -0.341 54.604 54.840 0.175 0.000 0.836 52 L CB 0.289 42.404 42.059 0.094 0.000 1.105 52 L HN 0.163 nan 8.230 nan 0.000 0.477 53 T N -0.544 114.118 114.554 0.180 0.000 2.813 53 T HA 0.067 4.420 4.350 0.005 0.000 0.297 53 T C 1.034 175.873 174.700 0.233 0.000 1.036 53 T CA -0.695 61.530 62.100 0.207 0.000 1.044 53 T CB 0.956 69.908 68.868 0.140 0.000 0.993 53 T HN 0.495 nan 8.240 nan 0.000 0.535 54 L N 0.533 121.926 121.223 0.283 0.000 2.013 54 L HA -0.080 4.263 4.340 0.005 0.000 0.212 54 L C 2.684 179.600 176.870 0.076 0.000 1.073 54 L CA 2.324 57.298 54.840 0.222 0.000 0.753 54 L CB -1.103 41.129 42.059 0.288 0.000 0.890 54 L HN 0.990 nan 8.230 nan 0.000 0.432 55 E N -0.641 119.628 120.200 0.113 0.000 2.051 55 E HA -0.271 4.083 4.350 0.005 0.000 0.192 55 E C 2.031 178.712 176.600 0.135 0.000 0.991 55 E CA 1.660 58.120 56.400 0.100 0.000 0.799 55 E CB -0.154 29.631 29.700 0.142 0.000 0.748 55 E HN 0.680 nan 8.360 nan 0.000 0.449 56 E N -0.060 120.225 120.200 0.142 0.000 2.110 56 E HA -0.175 4.178 4.350 0.005 0.000 0.193 56 E C 1.972 178.601 176.600 0.048 0.000 0.988 56 E CA 0.899 57.392 56.400 0.155 0.000 0.804 56 E CB -0.124 29.631 29.700 0.091 0.000 0.745 56 E HN 0.356 nan 8.360 nan 0.000 0.458 57 A N 0.941 123.679 122.820 -0.136 0.000 2.067 57 A HA -0.180 4.144 4.320 0.005 0.000 0.219 57 A C 2.017 179.445 177.584 -0.258 0.000 1.158 57 A CA 0.981 52.784 52.037 -0.389 0.000 0.661 57 A CB -0.123 18.165 19.000 -1.187 0.000 0.801 57 A HN 0.103 nan 8.150 nan 0.000 0.452 58 Q N -1.362 118.337 119.800 -0.168 0.000 2.137 58 Q HA -0.099 4.244 4.340 0.005 0.000 0.198 58 Q C 1.744 177.649 176.000 -0.157 0.000 0.960 58 Q CA 1.338 57.045 55.803 -0.160 0.000 0.847 58 Q CB -0.403 28.242 28.738 -0.155 0.000 0.915 58 Q HN 0.871 nan 8.270 nan 0.000 0.448 59 Y N 0.853 121.143 120.300 -0.017 0.000 2.200 59 Y HA -0.183 4.370 4.550 0.004 0.000 0.290 59 Y C 2.501 178.401 175.900 0.001 0.000 1.137 59 Y CA 1.005 59.105 58.100 -0.000 0.000 1.163 59 Y CB -0.380 38.081 38.460 0.002 0.000 0.988 59 Y HN 0.128 nan 8.280 nan 0.000 0.518 60 A N 0.468 123.376 122.820 0.148 0.000 1.948 60 A HA -0.265 4.059 4.320 0.005 0.000 0.220 60 A C 2.289 179.945 177.584 0.121 0.000 1.177 60 A CA 2.009 54.124 52.037 0.130 0.000 0.636 60 A CB -0.588 18.471 19.000 0.097 0.000 0.815 60 A HN 0.288 nan 8.150 nan 0.000 0.449 61 K N 0.175 120.594 120.400 0.032 0.000 2.057 61 K HA -0.076 4.247 4.320 0.005 0.000 0.206 61 K C 1.883 178.439 176.600 -0.074 0.000 1.050 61 K CA 1.783 58.021 56.287 -0.081 0.000 0.935 61 K CB -0.682 31.754 32.500 -0.106 0.000 0.715 61 K HN 0.271 nan 8.250 nan 0.000 0.439 62 V N 2.348 122.253 119.914 -0.015 0.000 2.287 62 V HA -0.252 3.871 4.120 0.005 0.000 0.248 62 V C 1.991 178.112 176.094 0.046 0.000 1.053 62 V CA 2.295 64.605 62.300 0.018 0.000 1.027 62 V CB -0.522 31.338 31.823 0.062 0.000 0.646 62 V HN 0.323 nan 8.190 nan 0.000 0.447 63 D N -0.302 120.145 120.400 0.077 0.000 2.117 63 D HA -0.142 4.501 4.640 0.005 0.000 0.197 63 D C 1.963 178.287 176.300 0.040 0.000 0.987 63 D CA 1.158 55.217 54.000 0.099 0.000 0.829 63 D CB -0.322 40.542 40.800 0.106 0.000 0.961 63 D HN 0.372 nan 8.370 nan 0.000 0.460 64 L N 1.094 122.288 121.223 -0.047 0.000 2.012 64 L HA -0.150 4.193 4.340 0.005 0.000 0.210 64 L C 1.665 178.454 176.870 -0.135 0.000 1.073 64 L CA 1.667 56.406 54.840 -0.167 0.000 0.748 64 L CB -0.485 41.269 42.059 -0.509 0.000 0.891 64 L HN -0.040 nan 8.230 nan 0.000 0.431 65 N N -0.343 118.287 118.700 -0.117 0.000 2.058 65 N HA -0.164 4.579 4.740 0.005 0.000 0.191 65 N C 1.919 177.391 175.510 -0.064 0.000 1.037 65 N CA 1.942 54.938 53.050 -0.090 0.000 0.848 65 N CB -0.289 38.153 38.487 -0.074 0.000 1.021 65 N HN 0.394 nan 8.380 nan 0.000 0.422 66 L N 1.132 122.341 121.223 -0.023 0.000 2.131 66 L HA -0.153 4.190 4.340 0.005 0.000 0.210 66 L C 1.467 178.272 176.870 -0.108 0.000 1.092 66 L CA 0.981 55.788 54.840 -0.056 0.000 0.759 66 L CB -0.389 41.734 42.059 0.107 0.000 0.903 66 L HN 0.019 nan 8.230 nan 0.000 0.435 67 D N 0.169 120.581 120.400 0.020 0.000 2.310 67 D HA -0.116 4.527 4.640 0.005 0.000 0.212 67 D C 1.959 178.242 176.300 -0.028 0.000 0.965 67 D CA 0.916 54.949 54.000 0.055 0.000 0.879 67 D CB 0.050 40.905 40.800 0.092 0.000 0.921 67 D HN 0.275 nan 8.370 nan 0.000 0.510 68 K N -0.213 120.150 120.400 -0.062 0.000 2.418 68 K HA 0.131 4.454 4.320 0.005 0.000 0.195 68 K C 1.465 178.015 176.600 -0.084 0.000 1.035 68 K CA 0.200 56.447 56.287 -0.066 0.000 1.003 68 K CB 0.397 32.853 32.500 -0.072 0.000 0.793 68 K HN 0.144 nan 8.250 nan 0.000 0.494 69 L N 0.342 121.485 121.223 -0.135 0.000 2.607 69 L HA 0.056 4.400 4.340 0.005 0.000 0.228 69 L C -0.115 176.662 176.870 -0.155 0.000 1.123 69 L CA -0.139 54.614 54.840 -0.145 0.000 0.890 69 L CB -0.076 41.873 42.059 -0.183 0.000 1.103 69 L HN 0.201 nan 8.230 nan 0.000 0.468 70 D N 1.313 121.625 120.400 -0.147 0.000 2.689 70 D HA -0.225 4.418 4.640 0.005 0.000 0.237 70 D C -0.319 175.893 176.300 -0.146 0.000 1.148 70 D CA 0.556 54.491 54.000 -0.109 0.000 0.656 70 D CB -0.944 39.822 40.800 -0.058 0.000 1.050 70 D HN 0.166 nan 8.370 nan 0.000 0.426 71 L N 0.584 121.633 121.223 -0.290 0.000 2.305 71 L HA 0.398 4.742 4.340 0.005 0.000 0.281 71 L C 1.018 177.829 176.870 -0.099 0.000 1.085 71 L CA -0.075 54.586 54.840 -0.298 0.000 0.813 71 L CB 1.079 42.737 42.059 -0.668 0.000 1.157 71 L HN 0.007 nan 8.230 nan 0.000 0.436 72 K N 3.694 124.084 120.400 -0.016 0.000 2.435 72 K HA 0.499 4.822 4.320 0.005 0.000 0.251 72 K C -2.565 174.074 176.600 0.065 0.000 0.954 72 K CA -1.981 54.338 56.287 0.053 0.000 0.820 72 K CB 1.889 34.405 32.500 0.027 0.000 1.292 72 K HN 0.188 nan 8.250 nan 0.000 0.436 73 P HA -0.055 nan 4.420 nan 0.000 0.264 73 P C 0.553 177.879 177.300 0.043 0.000 1.183 73 P CA 1.066 64.207 63.100 0.068 0.000 0.763 73 P CB 0.458 32.191 31.700 0.054 0.000 0.807 74 G N 1.463 110.287 108.800 0.040 0.000 2.217 74 G HA2 -0.283 3.680 3.960 0.005 0.000 0.246 74 G HA3 -0.283 3.680 3.960 0.005 0.000 0.246 74 G C 0.334 175.246 174.900 0.021 0.000 0.990 74 G CA -0.121 44.995 45.100 0.027 0.000 0.627 74 G HN 0.449 nan 8.290 nan 0.000 0.522 75 M N 1.018 120.629 119.600 0.019 0.000 2.157 75 M HA 0.422 4.905 4.480 0.005 0.000 0.304 75 M C 0.403 176.710 176.300 0.011 0.000 1.171 75 M CA 0.786 56.090 55.300 0.007 0.000 1.157 75 M CB 0.576 33.170 32.600 -0.010 0.000 1.403 75 M HN 0.110 nan 8.290 nan 0.000 0.473 76 T N 2.455 117.014 114.554 0.008 0.000 2.779 76 T HA 0.506 4.859 4.350 0.005 0.000 0.280 76 T C -1.012 173.688 174.700 0.001 0.000 0.987 76 T CA -0.639 61.471 62.100 0.015 0.000 0.966 76 T CB 1.000 69.889 68.868 0.035 0.000 0.933 76 T HN 0.366 nan 8.240 nan 0.000 0.442 77 L N 4.704 125.921 121.223 -0.009 0.000 2.275 77 L HA 0.664 5.007 4.340 0.005 0.000 0.288 77 L C -0.922 175.921 176.870 -0.045 0.000 1.046 77 L CA -0.822 53.998 54.840 -0.033 0.000 0.805 77 L CB 0.872 42.906 42.059 -0.041 0.000 1.193 77 L HN 0.528 nan 8.230 nan 0.000 0.426 78 L N 5.007 126.189 121.223 -0.067 0.000 2.275 78 L HA 0.478 4.821 4.340 0.005 0.000 0.288 78 L C -0.890 175.892 176.870 -0.146 0.000 1.046 78 L CA 0.163 54.921 54.840 -0.136 0.000 0.805 78 L CB 1.066 43.027 42.059 -0.163 0.000 1.193 78 L HN 0.668 nan 8.230 nan 0.000 0.426 79 D N 5.575 125.872 120.400 -0.172 0.000 2.414 79 D HA 0.292 4.935 4.640 0.005 0.000 0.232 79 D C -0.649 175.517 176.300 -0.224 0.000 1.070 79 D CA -0.177 53.727 54.000 -0.159 0.000 0.839 79 D CB 0.670 41.397 40.800 -0.121 0.000 1.079 79 D HN 0.479 nan 8.370 nan 0.000 0.521 80 I N 3.020 123.452 120.570 -0.230 0.000 2.301 80 I HA 0.373 4.546 4.170 0.005 0.000 0.292 80 I C 1.090 176.935 176.117 -0.453 0.000 1.046 80 I CA -0.364 60.733 61.300 -0.338 0.000 1.282 80 I CB 1.206 39.093 38.000 -0.189 0.000 1.409 80 I HN 0.677 nan 8.210 nan 0.000 0.484 81 G N 4.526 112.952 108.800 -0.623 0.000 2.638 81 G HA2 -0.213 3.750 3.960 0.005 0.000 0.269 81 G HA3 -0.213 3.750 3.960 0.005 0.000 0.269 81 G C 0.444 175.188 174.900 -0.259 0.000 1.141 81 G CA -0.132 44.711 45.100 -0.429 0.000 1.081 81 G HN 0.952 nan 8.290 nan 0.000 0.527 82 C N 0.084 119.252 119.300 -0.219 0.000 2.539 82 C HA 0.576 5.039 4.460 0.005 0.000 0.271 82 C C 2.489 177.386 174.990 -0.155 0.000 1.412 82 C CA 0.345 59.267 59.018 -0.161 0.000 1.729 82 C CB -1.376 26.283 27.740 -0.135 0.000 1.739 82 C HN 2.489 nan 8.230 nan 0.000 0.570 83 G N 0.917 109.576 108.800 -0.234 0.000 2.583 83 G HA2 -0.361 3.602 3.960 0.005 0.000 0.292 83 G HA3 -0.361 3.602 3.960 0.005 0.000 0.292 83 G C 0.075 174.713 174.900 -0.438 0.000 1.203 83 G CA 0.607 45.506 45.100 -0.336 0.000 0.987 83 G HN 0.661 nan 8.290 nan 0.000 0.554 84 W N 1.755 123.045 121.300 -0.017 0.000 3.239 84 W HA 0.477 5.140 4.660 0.005 0.000 0.348 84 W C 1.795 178.303 176.519 -0.018 0.000 1.183 84 W CA 0.585 57.920 57.345 -0.016 0.000 1.819 84 W CB 0.338 29.789 29.460 -0.014 0.000 1.091 84 W HN 1.850 nan 8.180 nan 0.000 0.629 85 G N -0.448 108.414 108.800 0.103 0.000 2.175 85 G HA2 -0.354 3.609 3.960 0.005 0.000 0.244 85 G HA3 -0.354 3.609 3.960 0.005 0.000 0.244 85 G C 0.955 175.901 174.900 0.076 0.000 0.982 85 G CA 0.714 45.850 45.100 0.060 0.000 0.641 85 G HN 0.161 nan 8.290 nan 0.000 0.527 86 T N 0.946 115.556 114.554 0.094 0.000 2.708 86 T HA -0.115 4.238 4.350 0.005 0.000 0.266 86 T C 2.532 177.283 174.700 0.085 0.000 1.037 86 T CA 2.335 64.488 62.100 0.089 0.000 1.146 86 T CB -0.482 68.400 68.868 0.024 0.000 0.865 86 T HN 0.471 nan 8.240 nan 0.000 0.435 87 T N 2.299 116.883 114.554 0.050 0.000 2.708 87 T HA -0.014 4.339 4.350 0.005 0.000 0.266 87 T C 2.087 176.820 174.700 0.056 0.000 1.037 87 T CA 1.176 63.305 62.100 0.048 0.000 1.146 87 T CB -0.373 68.500 68.868 0.008 0.000 0.865 87 T HN 0.305 nan 8.240 nan 0.000 0.435 88 M N 0.398 120.018 119.600 0.034 0.000 2.117 88 M HA -0.067 4.416 4.480 0.005 0.000 0.262 88 M C 2.601 178.934 176.300 0.054 0.000 1.065 88 M CA 1.443 56.760 55.300 0.030 0.000 1.114 88 M CB -0.360 32.241 32.600 0.002 0.000 1.361 88 M HN 0.103 nan 8.290 nan 0.000 0.408 89 R N 0.537 121.075 120.500 0.064 0.000 2.083 89 R HA -0.216 4.127 4.340 0.005 0.000 0.237 89 R C 2.253 178.602 176.300 0.082 0.000 1.137 89 R CA 2.057 58.199 56.100 0.070 0.000 0.951 89 R CB -0.230 30.120 30.300 0.083 0.000 0.851 89 R HN 0.212 nan 8.270 nan 0.000 0.434 90 R N 0.140 120.707 120.500 0.112 0.000 2.091 90 R HA -0.116 4.227 4.340 0.005 0.000 0.238 90 R C 2.107 178.485 176.300 0.130 0.000 1.136 90 R CA 1.725 57.896 56.100 0.119 0.000 0.959 90 R CB -0.398 30.004 30.300 0.170 0.000 0.856 90 R HN 0.340 nan 8.270 nan 0.000 0.437 91 A N 0.025 122.946 122.820 0.169 0.000 1.877 91 A HA -0.122 4.201 4.320 0.005 0.000 0.216 91 A C 2.289 179.995 177.584 0.203 0.000 1.186 91 A CA 1.812 54.003 52.037 0.257 0.000 0.620 91 A CB -0.740 18.349 19.000 0.148 0.000 0.822 91 A HN 0.219 nan 8.150 nan 0.000 0.443 92 V N 0.002 119.982 119.914 0.111 0.000 2.295 92 V HA -0.289 3.835 4.120 0.005 0.000 0.246 92 V C 2.443 178.567 176.094 0.050 0.000 1.049 92 V CA 2.416 64.762 62.300 0.077 0.000 1.024 92 V CB -0.926 30.925 31.823 0.048 0.000 0.648 92 V HN 0.645 nan 8.190 nan 0.000 0.447 93 E N -0.407 119.809 120.200 0.026 0.000 2.072 93 E HA -0.168 4.186 4.350 0.005 0.000 0.191 93 E C 2.510 179.062 176.600 -0.080 0.000 0.985 93 E CA 1.034 57.423 56.400 -0.019 0.000 0.801 93 E CB -0.117 29.569 29.700 -0.023 0.000 0.750 93 E HN 0.484 nan 8.360 nan 0.000 0.452 94 R N -0.768 119.650 120.500 -0.137 0.000 2.127 94 R HA 0.023 4.366 4.340 0.005 0.000 0.217 94 R C 1.146 177.102 176.300 -0.572 0.000 1.074 94 R CA 0.791 56.646 56.100 -0.408 0.000 0.991 94 R CB 0.206 30.146 30.300 -0.600 0.000 0.895 94 R HN 0.151 nan 8.270 nan 0.000 0.450 95 F N -0.527 119.425 119.950 0.003 0.000 2.706 95 F HA 0.167 4.697 4.527 0.004 0.000 0.313 95 F C 0.038 175.839 175.800 0.002 0.000 1.096 95 F CA -0.580 57.421 58.000 0.002 0.000 1.219 95 F CB 0.494 39.495 39.000 0.002 0.000 1.051 95 F HN -0.094 nan 8.300 nan 0.000 0.568 96 D N 1.531 122.002 120.400 0.118 0.000 2.699 96 D HA -0.155 4.488 4.640 0.005 0.000 0.239 96 D C -0.485 175.868 176.300 0.087 0.000 1.136 96 D CA 0.784 54.830 54.000 0.076 0.000 0.668 96 D CB -0.909 39.922 40.800 0.051 0.000 1.060 96 D HN 0.171 nan 8.370 nan 0.000 0.429 97 V N -2.174 117.802 119.914 0.103 0.000 2.850 97 V HA 0.675 4.798 4.120 0.005 0.000 0.315 97 V C 0.725 176.850 176.094 0.051 0.000 1.064 97 V CA -1.142 61.202 62.300 0.073 0.000 0.979 97 V CB 1.891 33.756 31.823 0.071 0.000 1.039 97 V HN 0.153 nan 8.190 nan 0.000 0.452 98 N N 1.308 120.030 118.700 0.036 0.000 2.467 98 N HA 0.533 5.277 4.740 0.005 0.000 0.262 98 N C -0.366 175.158 175.510 0.024 0.000 1.234 98 N CA -0.000 53.067 53.050 0.030 0.000 0.952 98 N CB 1.825 40.329 38.487 0.028 0.000 1.158 98 N HN 1.007 nan 8.380 nan 0.000 0.463 99 V N -1.643 118.282 119.914 0.018 0.000 2.925 99 V HA 0.692 4.815 4.120 0.005 0.000 0.311 99 V C -0.525 175.566 176.094 -0.005 0.000 1.104 99 V CA -0.927 61.374 62.300 0.002 0.000 0.954 99 V CB 1.799 33.622 31.823 -0.000 0.000 1.022 99 V HN 0.481 nan 8.190 nan 0.000 0.427 100 I N 2.655 123.205 120.570 -0.033 0.000 2.499 100 I HA 0.776 4.949 4.170 0.005 0.000 0.288 100 I C 0.472 176.507 176.117 -0.136 0.000 1.048 100 I CA -0.505 60.759 61.300 -0.061 0.000 1.062 100 I CB 2.189 40.163 38.000 -0.044 0.000 1.238 100 I HN 0.964 nan 8.210 nan 0.000 0.426 101 G N 6.455 115.182 108.800 -0.123 0.000 2.448 101 G HA2 0.785 4.748 3.960 0.005 0.000 0.324 101 G HA3 0.785 4.748 3.960 0.005 0.000 0.324 101 G C -1.107 173.702 174.900 -0.151 0.000 1.203 101 G CA -0.559 44.452 45.100 -0.148 0.000 0.954 101 G HN 0.411 nan 8.290 nan 0.000 0.480 102 L N 1.130 122.239 121.223 -0.190 0.000 2.341 102 L HA 0.699 5.042 4.340 0.005 0.000 0.278 102 L C 0.155 176.985 176.870 -0.066 0.000 1.005 102 L CA -0.686 54.085 54.840 -0.115 0.000 0.818 102 L CB 2.304 44.269 42.059 -0.156 0.000 1.259 102 L HN 0.575 nan 8.230 nan 0.000 0.418 103 T N 2.027 116.608 114.554 0.045 0.000 2.900 103 T HA 0.519 4.873 4.350 0.005 0.000 0.303 103 T C 0.309 175.038 174.700 0.048 0.000 1.142 103 T CA -0.445 61.699 62.100 0.073 0.000 1.007 103 T CB 1.500 70.332 68.868 -0.060 0.000 1.156 103 T HN 0.508 nan 8.240 nan 0.000 0.490 104 L N 2.013 123.217 121.223 -0.031 0.000 2.585 104 L HA 0.350 4.694 4.340 0.005 0.000 0.226 104 L C 1.231 178.041 176.870 -0.100 0.000 1.113 104 L CA -0.066 54.703 54.840 -0.119 0.000 0.876 104 L CB 0.504 42.422 42.059 -0.236 0.000 1.072 104 L HN 0.524 nan 8.230 nan 0.000 0.468 105 S N 0.497 116.132 115.700 -0.107 0.000 2.465 105 S HA 0.332 4.805 4.470 0.005 0.000 0.279 105 S C 1.168 175.732 174.600 -0.059 0.000 1.201 105 S CA 0.162 58.299 58.200 -0.105 0.000 1.053 105 S CB 1.399 64.474 63.200 -0.208 0.000 0.953 105 S HN 0.245 nan 8.310 nan 0.000 0.488 106 K N 4.787 125.173 120.400 -0.024 0.000 2.097 106 K HA -0.086 4.238 4.320 0.005 0.000 0.205 106 K C 1.660 178.303 176.600 0.071 0.000 1.050 106 K CA 1.863 58.160 56.287 0.016 0.000 0.938 106 K CB -1.196 31.303 32.500 -0.001 0.000 0.718 106 K HN 0.757 nan 8.250 nan 0.000 0.442 107 N N 0.754 119.489 118.700 0.058 0.000 2.069 107 N HA -0.155 4.588 4.740 0.005 0.000 0.191 107 N C 2.082 177.649 175.510 0.095 0.000 1.031 107 N CA 1.622 54.754 53.050 0.137 0.000 0.852 107 N CB -0.231 38.398 38.487 0.236 0.000 1.018 107 N HN 0.670 nan 8.380 nan 0.000 0.423 108 Q N -0.611 119.057 119.800 -0.220 0.000 2.084 108 Q HA -0.181 4.162 4.340 0.005 0.000 0.202 108 Q C 1.845 177.776 176.000 -0.115 0.000 0.978 108 Q CA 1.397 56.930 55.803 -0.449 0.000 0.844 108 Q CB -0.234 28.058 28.738 -0.743 0.000 0.898 108 Q HN 0.593 nan 8.270 nan 0.000 0.426 109 H N 0.388 119.392 119.070 -0.110 0.000 2.293 109 H HA -0.102 4.457 4.556 0.005 0.000 0.300 109 H C 1.904 177.233 175.328 0.002 0.000 1.082 109 H CA 1.962 57.979 56.048 -0.050 0.000 1.308 109 H CB -0.100 29.638 29.762 -0.040 0.000 1.375 109 H HN 0.248 nan 8.280 nan 0.000 0.495 110 A N 0.525 123.411 122.820 0.110 0.000 1.902 110 A HA -0.196 4.127 4.320 0.005 0.000 0.217 110 A C 2.403 180.015 177.584 0.048 0.000 1.181 110 A CA 1.870 53.956 52.037 0.082 0.000 0.623 110 A CB -0.620 18.460 19.000 0.134 0.000 0.818 110 A HN 0.443 nan 8.150 nan 0.000 0.443 111 R N -0.169 120.403 120.500 0.120 0.000 2.075 111 R HA -0.093 4.251 4.340 0.005 0.000 0.232 111 R C 1.959 178.311 176.300 0.085 0.000 1.126 111 R CA 2.168 58.367 56.100 0.164 0.000 0.963 111 R CB -1.575 28.963 30.300 0.397 0.000 0.858 111 R HN 0.506 nan 8.270 nan 0.000 0.435 112 C N 0.671 119.982 119.300 0.020 0.000 2.425 112 C HA -0.024 4.439 4.460 0.005 0.000 0.277 112 C C 2.292 177.242 174.990 -0.067 0.000 1.280 112 C CA 0.954 59.954 59.018 -0.030 0.000 1.744 112 C CB -0.774 26.908 27.740 -0.096 0.000 1.989 112 C HN 0.582 nan 8.230 nan 0.000 0.491 113 E N -0.161 119.959 120.200 -0.134 0.000 2.110 113 E HA -0.261 4.092 4.350 0.005 0.000 0.193 113 E C 2.219 178.793 176.600 -0.042 0.000 0.988 113 E CA 1.016 57.344 56.400 -0.119 0.000 0.804 113 E CB -0.260 29.343 29.700 -0.160 0.000 0.745 113 E HN 0.689 nan 8.360 nan 0.000 0.458 114 Q N 0.604 120.395 119.800 -0.014 0.000 2.096 114 Q HA -0.105 4.238 4.340 0.005 0.000 0.197 114 Q C 2.315 178.326 176.000 0.017 0.000 0.964 114 Q CA 0.754 56.562 55.803 0.009 0.000 0.838 114 Q CB 0.256 29.009 28.738 0.025 0.000 0.906 114 Q HN 0.092 nan 8.270 nan 0.000 0.444 115 V N 1.448 121.379 119.914 0.029 0.000 2.250 115 V HA -0.328 3.795 4.120 0.005 0.000 0.250 115 V C 2.306 178.415 176.094 0.024 0.000 1.060 115 V CA 1.876 64.199 62.300 0.037 0.000 1.030 115 V CB -0.526 31.333 31.823 0.059 0.000 0.643 115 V HN 0.401 nan 8.190 nan 0.000 0.445 116 L N -0.344 120.884 121.223 0.009 0.000 2.179 116 L HA -0.006 4.337 4.340 0.005 0.000 0.208 116 L C 2.636 179.509 176.870 0.005 0.000 1.096 116 L CA 1.148 55.992 54.840 0.006 0.000 0.779 116 L CB -0.752 41.303 42.059 -0.007 0.000 0.922 116 L HN 0.331 nan 8.230 nan 0.000 0.443 117 A N -0.547 122.274 122.820 0.002 0.000 2.019 117 A HA -0.159 4.164 4.320 0.005 0.000 0.219 117 A C 2.479 180.068 177.584 0.009 0.000 1.164 117 A CA 1.767 53.807 52.037 0.005 0.000 0.644 117 A CB -0.478 18.525 19.000 0.004 0.000 0.805 117 A HN 0.335 nan 8.150 nan 0.000 0.449 118 S N -0.433 115.274 115.700 0.011 0.000 2.442 118 S HA 0.023 4.496 4.470 0.005 0.000 0.236 118 S C 0.737 175.344 174.600 0.012 0.000 1.007 118 S CA 0.333 58.541 58.200 0.013 0.000 0.965 118 S CB -0.467 62.743 63.200 0.017 0.000 0.773 118 S HN 0.519 nan 8.310 nan 0.000 0.504 119 I N 2.488 123.066 120.570 0.013 0.000 2.533 119 I HA 0.030 4.203 4.170 0.005 0.000 0.284 119 I C 0.165 176.287 176.117 0.008 0.000 1.109 119 I CA -0.303 61.004 61.300 0.012 0.000 1.412 119 I CB 0.423 38.433 38.000 0.015 0.000 1.396 119 I HN -0.058 nan 8.210 nan 0.000 0.543 120 D N 5.683 126.086 120.400 0.005 0.000 2.416 120 D HA 0.129 4.772 4.640 0.005 0.000 0.240 120 D C -0.343 175.959 176.300 0.004 0.000 1.250 120 D CA 0.399 54.401 54.000 0.004 0.000 0.967 120 D CB 0.270 41.070 40.800 0.000 0.000 1.059 120 D HN 0.524 nan 8.370 nan 0.000 0.512 121 T N 1.941 116.500 114.554 0.007 0.000 2.853 121 T HA 0.280 4.633 4.350 0.005 0.000 0.311 121 T C 0.552 175.258 174.700 0.010 0.000 1.307 121 T CA -0.727 61.378 62.100 0.009 0.000 1.019 121 T CB 0.889 69.764 68.868 0.013 0.000 1.264 121 T HN 0.283 nan 8.240 nan 0.000 0.497 122 N N 0.799 119.505 118.700 0.011 0.000 2.412 122 N HA 0.075 4.818 4.740 0.005 0.000 0.184 122 N C 0.314 175.832 175.510 0.014 0.000 1.101 122 N CA -0.375 52.682 53.050 0.011 0.000 0.881 122 N CB 0.286 38.780 38.487 0.010 0.000 0.969 122 N HN 0.119 nan 8.380 nan 0.000 0.459 123 R N 1.353 121.863 120.500 0.017 0.000 2.694 123 R HA 0.090 4.433 4.340 0.005 0.000 0.268 123 R C 0.387 176.699 176.300 0.020 0.000 1.061 123 R CA -0.056 56.056 56.100 0.021 0.000 1.133 123 R CB 0.665 30.981 30.300 0.026 0.000 1.020 123 R HN 0.004 nan 8.270 nan 0.000 0.475 124 S N 1.836 117.549 115.700 0.021 0.000 2.548 124 S HA 0.355 4.828 4.470 0.005 0.000 0.277 124 S C -0.319 174.293 174.600 0.021 0.000 1.315 124 S CA -0.429 57.784 58.200 0.022 0.000 1.050 124 S CB 0.490 63.705 63.200 0.025 0.000 0.918 124 S HN 0.429 nan 8.310 nan 0.000 0.497 125 R N 2.334 122.844 120.500 0.017 0.000 2.533 125 R HA 0.440 4.783 4.340 0.005 0.000 0.288 125 R C -1.241 175.063 176.300 0.007 0.000 1.039 125 R CA -0.551 55.555 56.100 0.010 0.000 0.909 125 R CB 2.004 32.307 30.300 0.005 0.000 1.195 125 R HN 0.765 nan 8.270 nan 0.000 0.438 126 Q N 2.240 122.042 119.800 0.004 0.000 2.309 126 Q HA 0.561 4.905 4.340 0.005 0.000 0.273 126 Q C -1.902 174.093 176.000 -0.009 0.000 1.040 126 Q CA -0.799 55.012 55.803 0.012 0.000 0.834 126 Q CB 3.003 31.769 28.738 0.047 0.000 1.345 126 Q HN 0.439 nan 8.270 nan 0.000 0.414 127 V N 5.243 125.146 119.914 -0.019 0.000 2.656 127 V HA 0.668 4.791 4.120 0.005 0.000 0.307 127 V C -1.784 174.396 176.094 0.143 0.000 1.051 127 V CA -0.522 61.763 62.300 -0.025 0.000 0.893 127 V CB 1.686 33.425 31.823 -0.139 0.000 0.999 127 V HN 0.821 nan 8.190 nan 0.000 0.426 128 L N 6.230 127.544 121.223 0.152 0.000 2.341 128 L HA 0.536 4.880 4.340 0.005 0.000 0.278 128 L C -0.635 176.323 176.870 0.147 0.000 1.005 128 L CA -0.839 54.104 54.840 0.171 0.000 0.818 128 L CB 1.898 44.028 42.059 0.119 0.000 1.259 128 L HN 0.597 nan 8.230 nan 0.000 0.418 129 L N 5.056 126.292 121.223 0.022 0.000 2.401 129 L HA 0.294 4.637 4.340 0.005 0.000 0.283 129 L C -0.116 176.729 176.870 -0.042 0.000 1.151 129 L CA 0.752 55.546 54.840 -0.076 0.000 0.942 129 L CB -0.618 41.261 42.059 -0.299 0.000 1.283 129 L HN 0.795 nan 8.230 nan 0.000 0.442 130 Q N 2.309 122.112 119.800 0.005 0.000 2.900 130 Q HA 0.560 4.904 4.340 0.005 0.000 0.297 130 Q C -0.901 175.132 176.000 0.055 0.000 0.889 130 Q CA -0.726 55.077 55.803 -0.000 0.000 0.777 130 Q CB 0.221 28.976 28.738 0.028 0.000 1.518 130 Q HN 0.402 nan 8.270 nan 0.000 0.430 131 G N -0.015 108.770 108.800 -0.026 0.000 2.522 131 G HA2 0.359 4.322 3.960 0.005 0.000 0.304 131 G HA3 0.359 4.322 3.960 0.005 0.000 0.304 131 G C 0.350 175.288 174.900 0.063 0.000 1.210 131 G CA -0.363 44.725 45.100 -0.020 0.000 0.960 131 G HN 0.881 nan 8.290 nan 0.000 0.497 132 W N -0.277 121.163 121.300 0.232 0.000 2.519 132 W HA 0.017 4.680 4.660 0.006 0.000 0.266 132 W C 1.072 177.695 176.519 0.174 0.000 1.253 132 W CA 0.786 58.245 57.345 0.190 0.000 1.274 132 W CB -0.343 29.241 29.460 0.208 0.000 1.114 132 W HN 0.545 nan 8.180 nan 0.000 0.596 133 E N 1.316 121.096 120.200 -0.700 0.000 2.118 133 E HA -0.195 4.158 4.350 0.005 0.000 0.195 133 E C 1.094 177.612 176.600 -0.136 0.000 0.992 133 E CA 1.872 57.907 56.400 -0.608 0.000 0.804 133 E CB -0.457 28.792 29.700 -0.751 0.000 0.741 133 E HN 0.079 nan 8.360 nan 0.000 0.458 134 D N -1.193 119.164 120.400 -0.072 0.000 2.325 134 D HA 0.063 4.706 4.640 0.005 0.000 0.225 134 D C -0.916 175.454 176.300 0.118 0.000 1.096 134 D CA 0.046 54.050 54.000 0.007 0.000 0.844 134 D CB 0.061 40.850 40.800 -0.018 0.000 0.925 134 D HN 0.008 nan 8.370 nan 0.000 0.513 135 F N 0.634 120.609 119.950 0.041 0.000 2.411 135 F HA 0.549 5.079 4.527 0.006 0.000 0.352 135 F C -0.052 175.789 175.800 0.069 0.000 1.123 135 F CA -1.068 56.971 58.000 0.065 0.000 1.044 135 F CB 1.484 40.545 39.000 0.102 0.000 1.135 135 F HN -0.155 nan 8.300 nan 0.000 0.461 136 A N 4.723 127.145 122.820 -0.663 0.000 2.897 136 A HA 0.397 4.720 4.320 0.005 0.000 0.230 136 A C -0.815 176.446 177.584 -0.538 0.000 0.896 136 A CA -0.444 51.349 52.037 -0.407 0.000 1.114 136 A CB -0.168 18.720 19.000 -0.186 0.000 1.230 136 A HN 0.489 nan 8.150 nan 0.000 0.481 137 E N 1.173 120.806 120.200 -0.944 0.000 2.195 137 E HA 0.472 4.826 4.350 0.005 0.000 0.271 137 E C -2.886 173.596 176.600 -0.198 0.000 0.923 137 E CA -2.369 53.729 56.400 -0.502 0.000 0.790 137 E CB 1.303 30.733 29.700 -0.449 0.000 1.155 137 E HN 0.134 nan 8.360 nan 0.000 0.402 138 P HA 0.011 nan 4.420 nan 0.000 0.264 138 P C -0.438 176.893 177.300 0.051 0.000 1.193 138 P CA 0.017 63.109 63.100 -0.014 0.000 0.763 138 P CB 0.478 32.164 31.700 -0.022 0.000 0.810 139 V N -0.361 119.594 119.914 0.069 0.000 3.160 139 V HA 0.474 4.597 4.120 0.005 0.000 0.310 139 V C 0.332 176.440 176.094 0.024 0.000 1.181 139 V CA -0.562 61.783 62.300 0.075 0.000 1.047 139 V CB 2.394 34.292 31.823 0.125 0.000 1.068 139 V HN 0.278 nan 8.190 nan 0.000 0.441 140 D N 0.311 120.715 120.400 0.006 0.000 2.216 140 D HA 0.165 4.808 4.640 0.005 0.000 0.208 140 D C 0.364 176.649 176.300 -0.025 0.000 0.960 140 D CA 0.897 54.887 54.000 -0.016 0.000 0.861 140 D CB 0.440 41.228 40.800 -0.021 0.000 0.985 140 D HN 0.454 nan 8.370 nan 0.000 0.493 141 R N -0.056 120.427 120.500 -0.028 0.000 2.739 141 R HA 0.606 4.949 4.340 0.005 0.000 0.271 141 R C -0.740 175.533 176.300 -0.045 0.000 1.010 141 R CA -0.621 55.454 56.100 -0.041 0.000 0.897 141 R CB 1.938 32.193 30.300 -0.074 0.000 1.236 141 R HN -0.095 nan 8.270 nan 0.000 0.466 142 I N 0.581 121.121 120.570 -0.051 0.000 2.619 142 I HA 0.428 4.601 4.170 0.005 0.000 0.292 142 I C -0.647 175.431 176.117 -0.065 0.000 1.100 142 I CA -1.179 60.080 61.300 -0.068 0.000 1.043 142 I CB 2.583 40.532 38.000 -0.086 0.000 1.239 142 I HN 0.139 nan 8.210 nan 0.000 0.420 143 V N 4.538 124.408 119.914 -0.073 0.000 2.680 143 V HA 0.710 4.833 4.120 0.005 0.000 0.309 143 V C -0.889 175.164 176.094 -0.069 0.000 1.052 143 V CA -0.064 62.200 62.300 -0.060 0.000 0.908 143 V CB 2.201 33.986 31.823 -0.062 0.000 1.001 143 V HN 0.759 nan 8.190 nan 0.000 0.431 144 S N 6.441 122.111 115.700 -0.049 0.000 2.776 144 S HA 0.612 5.085 4.470 0.005 0.000 0.284 144 S C -1.114 173.450 174.600 -0.060 0.000 1.160 144 S CA -0.492 57.664 58.200 -0.074 0.000 1.051 144 S CB 0.730 63.894 63.200 -0.059 0.000 1.037 144 S HN 0.629 nan 8.310 nan 0.000 0.485 145 I N 4.112 124.640 120.570 -0.070 0.000 2.359 145 I HA 0.340 4.513 4.170 0.005 0.000 0.284 145 I C 0.221 176.322 176.117 -0.026 0.000 1.018 145 I CA -0.264 61.014 61.300 -0.037 0.000 1.173 145 I CB 1.039 39.022 38.000 -0.028 0.000 1.326 145 I HN 0.787 nan 8.210 nan 0.000 0.462 146 E N 3.836 124.037 120.200 0.001 0.000 2.269 146 E HA -0.245 4.108 4.350 0.005 0.000 0.223 146 E C 0.089 176.663 176.600 -0.043 0.000 1.244 146 E CA 0.272 56.691 56.400 0.032 0.000 0.713 146 E CB -0.655 29.120 29.700 0.126 0.000 1.178 146 E HN 0.708 nan 8.360 nan 0.000 0.370 147 A N 1.050 123.798 122.820 -0.119 0.000 3.004 147 A HA 0.377 4.701 4.320 0.005 0.000 0.286 147 A C 0.802 178.259 177.584 -0.210 0.000 1.632 147 A CA -0.281 51.621 52.037 -0.226 0.000 1.339 147 A CB -0.844 18.038 19.000 -0.197 0.000 1.136 147 A HN 0.454 nan 8.150 nan 0.000 0.577 148 F N 0.268 120.107 119.950 -0.185 0.000 2.216 148 F HA 0.050 4.580 4.527 0.005 0.000 0.300 148 F C 1.852 177.569 175.800 -0.139 0.000 1.085 148 F CA 1.320 59.151 58.000 -0.283 0.000 1.326 148 F CB -0.698 37.871 39.000 -0.717 0.000 1.027 148 F HN 0.409 nan 8.300 nan 0.000 0.497 149 E N 0.695 120.697 120.200 -0.330 0.000 2.427 149 E HA 0.031 4.384 4.350 0.005 0.000 0.196 149 E C 0.669 177.115 176.600 -0.256 0.000 1.028 149 E CA 0.689 56.965 56.400 -0.206 0.000 0.864 149 E CB -0.902 28.604 29.700 -0.323 0.000 0.813 149 E HN 0.669 nan 8.360 nan 0.000 0.514 155 N N -0.918 117.676 118.700 -0.177 0.000 2.203 155 N HA 0.201 4.945 4.740 0.005 0.000 0.207 155 N C 0.899 176.402 175.510 -0.012 0.000 1.130 155 N CA -0.021 53.020 53.050 -0.016 0.000 0.861 155 N CB 0.324 38.874 38.487 0.104 0.000 1.005 155 N HN 0.352 nan 8.380 nan 0.000 0.507 156 Y N 1.431 121.706 120.300 -0.041 0.000 2.200 156 Y HA -0.125 4.429 4.550 0.006 0.000 0.290 156 Y C 2.002 177.888 175.900 -0.024 0.000 1.137 156 Y CA 0.815 58.812 58.100 -0.170 0.000 1.163 156 Y CB -0.237 37.889 38.460 -0.556 0.000 0.988 156 Y HN 0.055 nan 8.280 nan 0.000 0.518 157 D N 0.025 120.489 120.400 0.106 0.000 2.123 157 D HA -0.167 4.476 4.640 0.005 0.000 0.196 157 D C 1.621 178.041 176.300 0.200 0.000 0.992 157 D CA 1.621 55.757 54.000 0.225 0.000 0.833 157 D CB -0.327 40.594 40.800 0.202 0.000 0.954 157 D HN 0.328 nan 8.370 nan 0.000 0.455 158 D N -0.427 120.087 120.400 0.191 0.000 2.144 158 D HA -0.121 4.522 4.640 0.005 0.000 0.200 158 D C 1.815 178.172 176.300 0.094 0.000 0.978 158 D CA 0.276 54.413 54.000 0.229 0.000 0.833 158 D CB -0.447 40.573 40.800 0.367 0.000 0.961 158 D HN 0.185 nan 8.370 nan 0.000 0.470 159 F N 0.630 120.353 119.950 -0.377 0.000 2.069 159 F HA -0.189 4.341 4.527 0.005 0.000 0.298 159 F C 1.992 177.362 175.800 -0.717 0.000 1.113 159 F CA 1.407 58.658 58.000 -1.248 0.000 1.214 159 F CB -0.571 37.595 39.000 -1.390 0.000 0.978 159 F HN -0.143 nan 8.300 nan 0.000 0.474 160 F N 0.643 120.458 119.950 -0.225 0.000 2.234 160 F HA -0.082 4.448 4.527 0.005 0.000 0.299 160 F C 2.507 178.291 175.800 -0.026 0.000 1.087 160 F CA 1.567 59.478 58.000 -0.148 0.000 1.340 160 F CB -0.666 38.388 39.000 0.091 0.000 1.031 160 F HN -0.075 nan 8.300 nan 0.000 0.500 161 K N 0.583 121.046 120.400 0.105 0.000 2.032 161 K HA -0.255 4.069 4.320 0.005 0.000 0.209 161 K C 2.358 178.989 176.600 0.053 0.000 1.048 161 K CA 1.473 57.797 56.287 0.062 0.000 0.927 161 K CB -0.077 32.459 32.500 0.060 0.000 0.712 161 K HN -0.053 nan 8.250 nan 0.000 0.441 162 R N 0.808 121.298 120.500 -0.018 0.000 2.073 162 R HA -0.099 4.244 4.340 0.005 0.000 0.234 162 R C 2.126 178.394 176.300 -0.053 0.000 1.134 162 R CA 2.180 58.280 56.100 -0.000 0.000 0.952 162 R CB -1.132 29.202 30.300 0.056 0.000 0.850 162 R HN 0.370 nan 8.270 nan 0.000 0.433 163 C N -0.172 118.984 119.300 -0.240 0.000 2.429 163 C HA -0.038 4.425 4.460 0.005 0.000 0.277 163 C C 2.461 177.533 174.990 0.137 0.000 1.262 163 C CA 0.767 59.689 59.018 -0.160 0.000 1.733 163 C CB -1.314 26.169 27.740 -0.428 0.000 2.010 163 C HN 0.564 nan 8.230 nan 0.000 0.483 164 F N 2.289 122.252 119.950 0.023 0.000 2.134 164 F HA -0.134 4.396 4.527 0.005 0.000 0.299 164 F C 2.178 177.901 175.800 -0.128 0.000 1.097 164 F CA 1.817 59.693 58.000 -0.208 0.000 1.264 164 F CB -0.321 38.391 39.000 -0.481 0.000 1.001 164 F HN 0.213 nan 8.300 nan 0.000 0.479 165 N N 0.593 119.377 118.700 0.139 0.000 2.354 165 N HA -0.061 4.682 4.740 0.005 0.000 0.179 165 N C 1.838 177.344 175.510 -0.006 0.000 1.021 165 N CA 1.525 54.621 53.050 0.077 0.000 0.887 165 N CB -0.447 38.093 38.487 0.088 0.000 0.974 165 N HN 0.575 nan 8.380 nan 0.000 0.437 166 I N -3.287 117.282 120.570 -0.002 0.000 3.578 166 I HA 0.176 4.350 4.170 0.005 0.000 0.295 166 I C 0.484 176.587 176.117 -0.023 0.000 1.280 166 I CA 0.175 61.473 61.300 -0.004 0.000 1.347 166 I CB 0.008 38.037 38.000 0.048 0.000 1.051 166 I HN -0.143 nan 8.210 nan 0.000 0.460 167 M N 2.472 122.030 119.600 -0.070 0.000 2.444 167 M HA 0.468 4.951 4.480 0.005 0.000 0.319 167 M C -2.214 174.000 176.300 -0.143 0.000 1.183 167 M CA -1.716 53.529 55.300 -0.092 0.000 1.032 167 M CB 1.279 33.825 32.600 -0.089 0.000 1.569 167 M HN -0.135 nan 8.290 nan 0.000 0.468 168 P HA 0.192 nan 4.420 nan 0.000 0.289 168 P C -0.123 177.084 177.300 -0.155 0.000 1.299 168 P CA -0.132 62.903 63.100 -0.109 0.000 0.766 168 P CB 0.302 31.962 31.700 -0.065 0.000 1.226 169 A N 0.539 123.285 122.820 -0.124 0.000 1.940 169 A HA -0.188 4.135 4.320 0.005 0.000 0.219 169 A C 1.421 178.944 177.584 -0.102 0.000 1.176 169 A CA 2.256 54.219 52.037 -0.123 0.000 0.631 169 A CB -1.516 17.443 19.000 -0.069 0.000 0.814 169 A HN 0.688 nan 8.150 nan 0.000 0.446 170 D N -0.373 119.985 120.400 -0.071 0.000 2.358 170 D HA 0.227 4.870 4.640 0.005 0.000 0.224 170 D C 0.765 177.043 176.300 -0.037 0.000 1.123 170 D CA 0.318 54.292 54.000 -0.043 0.000 0.833 170 D CB -0.952 39.831 40.800 -0.029 0.000 0.946 170 D HN 0.254 nan 8.370 nan 0.000 0.505 171 G N 0.343 109.106 108.800 -0.061 0.000 2.554 171 G HA2 0.341 4.304 3.960 0.005 0.000 0.238 171 G HA3 0.341 4.304 3.960 0.005 0.000 0.238 171 G C -0.120 174.807 174.900 0.045 0.000 1.259 171 G CA -0.527 44.557 45.100 -0.027 0.000 0.843 171 G HN 0.208 nan 8.290 nan 0.000 0.582 172 R N 0.334 120.860 120.500 0.043 0.000 2.740 172 R HA 0.612 4.955 4.340 0.005 0.000 0.273 172 R C -0.797 175.520 176.300 0.028 0.000 0.998 172 R CA -0.890 55.247 56.100 0.061 0.000 0.900 172 R CB 2.388 32.694 30.300 0.010 0.000 1.223 172 R HN 0.599 nan 8.270 nan 0.000 0.466 173 M N 0.927 120.539 119.600 0.020 0.000 2.501 173 M HA 0.432 4.915 4.480 0.005 0.000 0.293 173 M C -1.392 174.951 176.300 0.072 0.000 1.192 173 M CA -0.351 54.947 55.300 -0.003 0.000 0.886 173 M CB 2.776 35.309 32.600 -0.111 0.000 1.710 173 M HN 0.768 nan 8.290 nan 0.000 0.457 174 T N 1.048 115.631 114.554 0.048 0.000 2.863 174 T HA 0.793 5.147 4.350 0.005 0.000 0.285 174 T C -1.020 173.746 174.700 0.110 0.000 1.009 174 T CA -0.760 61.389 62.100 0.082 0.000 0.989 174 T CB 1.628 70.492 68.868 -0.007 0.000 1.004 174 T HN 0.465 nan 8.240 nan 0.000 0.455 175 V N 2.811 122.842 119.914 0.195 0.000 2.483 175 V HA 0.479 4.603 4.120 0.005 0.000 0.297 175 V C -0.274 175.876 176.094 0.093 0.000 1.027 175 V CA -0.828 61.562 62.300 0.150 0.000 0.855 175 V CB 1.517 33.494 31.823 0.258 0.000 0.995 175 V HN 1.035 nan 8.190 nan 0.000 0.424 176 Q N 2.807 122.629 119.800 0.036 0.000 2.290 176 Q HA 0.700 5.043 4.340 0.005 0.000 0.259 176 Q C -0.685 175.347 176.000 0.053 0.000 0.941 176 Q CA -0.090 55.731 55.803 0.030 0.000 0.912 176 Q CB 1.645 30.380 28.738 -0.005 0.000 1.244 176 Q HN 0.809 nan 8.270 nan 0.000 0.441 177 S N 2.229 117.978 115.700 0.082 0.000 2.541 177 S HA 0.452 4.925 4.470 0.005 0.000 0.271 177 S C -1.121 173.576 174.600 0.162 0.000 1.133 177 S CA -0.621 57.637 58.200 0.098 0.000 0.876 177 S CB 1.880 65.112 63.200 0.053 0.000 1.105 177 S HN 0.641 nan 8.310 nan 0.000 0.470 178 S N 1.827 117.660 115.700 0.222 0.000 2.562 178 S HA 0.508 4.981 4.470 0.005 0.000 0.281 178 S C 0.007 174.669 174.600 0.103 0.000 1.333 178 S CA -0.242 58.117 58.200 0.265 0.000 1.052 178 S CB 0.635 64.019 63.200 0.308 0.000 0.884 178 S HN 1.046 nan 8.310 nan 0.000 0.506 179 V N 0.090 120.014 119.914 0.015 0.000 3.130 179 V HA 0.958 5.081 4.120 0.005 0.000 0.310 179 V C -0.190 175.770 176.094 -0.224 0.000 1.158 179 V CA -1.010 61.230 62.300 -0.101 0.000 1.029 179 V CB 1.765 33.497 31.823 -0.152 0.000 1.057 179 V HN 0.867 nan 8.190 nan 0.000 0.436 180 S N 0.842 116.407 115.700 -0.226 0.000 2.726 180 S HA 0.824 5.297 4.470 0.005 0.000 0.308 180 S C -1.107 173.280 174.600 -0.355 0.000 1.115 180 S CA -0.711 57.349 58.200 -0.233 0.000 0.965 180 S CB 1.543 64.695 63.200 -0.080 0.000 1.145 180 S HN 0.753 nan 8.310 nan 0.000 0.532 181 Y N 0.109 120.398 120.300 -0.019 0.000 2.457 181 Y HA 0.399 4.951 4.550 0.004 0.000 0.333 181 Y C 1.058 176.969 175.900 0.019 0.000 1.119 181 Y CA -0.735 57.371 58.100 0.010 0.000 1.143 181 Y CB 0.826 39.291 38.460 0.008 0.000 1.230 181 Y HN 0.760 nan 8.280 nan 0.000 0.469 182 H N 3.852 122.990 119.070 0.114 0.000 2.948 182 H HA -0.007 4.552 4.556 0.005 0.000 0.351 182 H C -1.827 173.505 175.328 0.007 0.000 1.079 182 H CA -1.065 54.983 56.048 0.001 0.000 1.407 182 H CB 1.501 31.235 29.762 -0.048 0.000 1.373 182 H HN 0.432 nan 8.280 nan 0.000 0.605 183 P HA -0.212 nan 4.420 nan 0.000 0.217 183 P C 1.019 178.432 177.300 0.188 0.000 1.151 183 P CA 1.377 64.403 63.100 -0.124 0.000 0.849 183 P CB -0.045 31.506 31.700 -0.249 0.000 0.787 184 Y N 0.129 120.637 120.300 0.346 0.000 2.070 184 Y HA -0.200 4.352 4.550 0.005 0.000 0.280 184 Y C 2.567 178.524 175.900 0.095 0.000 1.148 184 Y CA 0.629 58.861 58.100 0.221 0.000 1.125 184 Y CB -1.632 36.948 38.460 0.200 0.000 0.975 184 Y HN 0.113 nan 8.280 nan 0.000 0.492 185 E N -0.338 120.031 120.200 0.282 0.000 2.085 185 E HA -0.223 4.130 4.350 0.005 0.000 0.194 185 E C 2.232 178.838 176.600 0.011 0.000 0.994 185 E CA 1.487 57.950 56.400 0.105 0.000 0.801 185 E CB -0.176 29.595 29.700 0.117 0.000 0.743 185 E HN 0.391 nan 8.360 nan 0.000 0.453 186 M N -0.311 119.319 119.600 0.050 0.000 2.132 186 M HA -0.136 4.347 4.480 0.005 0.000 0.263 186 M C 2.479 178.741 176.300 -0.063 0.000 1.065 186 M CA 1.272 56.560 55.300 -0.020 0.000 1.122 186 M CB -0.254 32.343 32.600 -0.005 0.000 1.365 186 M HN 0.191 nan 8.290 nan 0.000 0.411 187 A N 0.584 123.378 122.820 -0.043 0.000 1.986 187 A HA -0.134 4.190 4.320 0.005 0.000 0.220 187 A C 2.316 179.863 177.584 -0.062 0.000 1.171 187 A CA 1.988 53.980 52.037 -0.077 0.000 0.640 187 A CB -0.843 18.140 19.000 -0.028 0.000 0.811 187 A HN 0.543 nan 8.150 nan 0.000 0.451 188 A N 0.069 122.863 122.820 -0.043 0.000 2.015 188 A HA -0.127 4.196 4.320 0.005 0.000 0.219 188 A C 2.040 179.586 177.584 -0.063 0.000 1.163 188 A CA 1.202 53.209 52.037 -0.051 0.000 0.646 188 A CB -0.403 18.568 19.000 -0.049 0.000 0.806 188 A HN 0.616 nan 8.150 nan 0.000 0.448 189 R N -0.409 120.045 120.500 -0.077 0.000 2.323 189 R HA 0.306 4.650 4.340 0.005 0.000 0.198 189 R C 0.667 176.933 176.300 -0.056 0.000 0.988 189 R CA 0.404 56.462 56.100 -0.070 0.000 1.041 189 R CB -0.517 29.733 30.300 -0.083 0.000 0.926 189 R HN 0.620 nan 8.270 nan 0.000 0.476 190 G N 1.407 110.168 108.800 -0.065 0.000 2.784 190 G HA2 -0.198 3.765 3.960 0.005 0.000 0.686 190 G HA3 -0.198 3.765 3.960 0.005 0.000 0.686 190 G C -0.114 174.722 174.900 -0.107 0.000 1.156 190 G CA -0.627 44.437 45.100 -0.061 0.000 0.757 190 G HN 0.094 nan 8.290 nan 0.000 0.642 191 K N 0.635 120.962 120.400 -0.121 0.000 2.063 191 K HA -0.143 4.180 4.320 0.005 0.000 0.208 191 K C 2.615 179.107 176.600 -0.179 0.000 1.048 191 K CA 1.787 57.919 56.287 -0.259 0.000 0.928 191 K CB -0.058 32.384 32.500 -0.096 0.000 0.713 191 K HN 0.542 nan 8.250 nan 0.000 0.442 192 K N 0.915 121.324 120.400 0.014 0.000 2.020 192 K HA -0.203 4.120 4.320 0.005 0.000 0.212 192 K C 2.068 178.722 176.600 0.090 0.000 1.050 192 K CA 1.445 57.798 56.287 0.110 0.000 0.929 192 K CB -0.125 32.429 32.500 0.089 0.000 0.714 192 K HN 0.028 nan 8.250 nan 0.000 0.443 193 L N 1.029 122.273 121.223 0.035 0.000 2.240 193 L HA -0.064 4.279 4.340 0.005 0.000 0.211 193 L C 2.281 179.159 176.870 0.014 0.000 1.106 193 L CA 1.863 56.743 54.840 0.067 0.000 0.793 193 L CB -0.398 41.695 42.059 0.057 0.000 0.927 193 L HN 0.363 nan 8.230 nan 0.000 0.446 194 S N -1.022 114.609 115.700 -0.115 0.000 2.368 194 S HA -0.168 4.305 4.470 0.005 0.000 0.224 194 S C 1.947 176.457 174.600 -0.150 0.000 1.029 194 S CA 1.129 59.219 58.200 -0.184 0.000 0.988 194 S CB -0.991 62.023 63.200 -0.310 0.000 0.838 194 S HN 0.343 nan 8.310 nan 0.000 0.462 195 F N 2.326 122.295 119.950 0.032 0.000 2.186 195 F HA 0.160 4.691 4.527 0.006 0.000 0.299 195 F C 2.689 178.504 175.800 0.026 0.000 1.090 195 F CA 0.841 58.857 58.000 0.026 0.000 1.307 195 F CB -0.863 38.155 39.000 0.030 0.000 1.019 195 F HN 0.352 nan 8.300 nan 0.000 0.489 196 E N 0.099 120.425 120.200 0.210 0.000 2.051 196 E HA -0.186 4.167 4.350 0.005 0.000 0.192 196 E C 1.916 178.531 176.600 0.025 0.000 0.991 196 E CA 1.956 58.449 56.400 0.156 0.000 0.799 196 E CB -0.092 29.732 29.700 0.206 0.000 0.748 196 E HN 0.323 nan 8.360 nan 0.000 0.449 197 T N 0.688 115.198 114.554 -0.074 0.000 2.737 197 T HA -0.070 4.284 4.350 0.005 0.000 0.265 197 T C 1.922 176.566 174.700 -0.094 0.000 1.038 197 T CA 1.194 63.119 62.100 -0.291 0.000 1.144 197 T CB -0.341 68.407 68.868 -0.200 0.000 0.866 197 T HN 0.338 nan 8.240 nan 0.000 0.434 198 A N 2.074 124.893 122.820 -0.002 0.000 1.917 198 A HA -0.191 4.132 4.320 0.005 0.000 0.219 198 A C 2.384 180.002 177.584 0.056 0.000 1.182 198 A CA 1.668 53.727 52.037 0.037 0.000 0.633 198 A CB -0.586 18.462 19.000 0.081 0.000 0.819 198 A HN 0.424 nan 8.150 nan 0.000 0.448 199 R N -2.188 118.364 120.500 0.086 0.000 2.091 199 R HA -0.143 4.200 4.340 0.005 0.000 0.238 199 R C 1.997 178.365 176.300 0.114 0.000 1.136 199 R CA 1.679 57.835 56.100 0.092 0.000 0.959 199 R CB -0.472 29.891 30.300 0.105 0.000 0.856 199 R HN 0.609 nan 8.270 nan 0.000 0.437 200 F N 1.150 121.074 119.950 -0.043 0.000 2.206 200 F HA -0.039 4.491 4.527 0.006 0.000 0.298 200 F C 1.916 177.778 175.800 0.102 0.000 1.090 200 F CA 1.037 59.044 58.000 0.011 0.000 1.323 200 F CB -0.036 38.847 39.000 -0.195 0.000 1.028 200 F HN -0.120 nan 8.300 nan 0.000 0.492 201 I N 0.212 120.797 120.570 0.025 0.000 2.226 201 I HA -0.295 3.878 4.170 0.005 0.000 0.245 201 I C 2.371 178.441 176.117 -0.079 0.000 1.100 201 I CA 1.379 62.659 61.300 -0.032 0.000 1.374 201 I CB -0.465 37.539 38.000 0.006 0.000 1.057 201 I HN 0.039 nan 8.210 nan 0.000 0.413 202 K N 1.451 121.829 120.400 -0.037 0.000 2.063 202 K HA -0.247 4.076 4.320 0.005 0.000 0.208 202 K C 2.014 178.560 176.600 -0.091 0.000 1.048 202 K CA 1.745 58.006 56.287 -0.044 0.000 0.928 202 K CB -0.713 31.786 32.500 -0.002 0.000 0.713 202 K HN 0.274 nan 8.250 nan 0.000 0.442 203 F N 0.773 120.569 119.950 -0.256 0.000 2.102 203 F HA -0.095 4.435 4.527 0.005 0.000 0.298 203 F C 1.702 177.245 175.800 -0.429 0.000 1.105 203 F CA 1.624 59.419 58.000 -0.342 0.000 1.239 203 F CB -0.307 38.467 39.000 -0.378 0.000 0.991 203 F HN 0.002 nan 8.300 nan 0.000 0.474 204 I N -0.069 120.079 120.570 -0.703 0.000 2.151 204 I HA -0.310 3.863 4.170 0.005 0.000 0.243 204 I C 2.138 177.929 176.117 -0.544 0.000 1.080 204 I CA 1.464 62.343 61.300 -0.700 0.000 1.339 204 I CB -0.723 37.136 38.000 -0.235 0.000 1.039 204 I HN 0.030 nan 8.210 nan 0.000 0.409 205 V N 0.129 119.857 119.914 -0.310 0.000 3.573 205 V HA -0.085 4.038 4.120 0.005 0.000 0.270 205 V C 1.825 177.777 176.094 -0.237 0.000 1.221 205 V CA 1.508 63.703 62.300 -0.175 0.000 1.163 205 V CB -0.194 31.582 31.823 -0.079 0.000 0.847 205 V HN 0.474 nan 8.190 nan 0.000 0.468 206 T N -1.044 113.274 114.554 -0.393 0.000 3.085 206 T HA 0.091 4.444 4.350 0.005 0.000 0.241 206 T C 1.495 175.715 174.700 -0.800 0.000 0.988 206 T CA 0.334 62.177 62.100 -0.428 0.000 1.117 206 T CB 0.373 69.046 68.868 -0.325 0.000 0.978 206 T HN 0.475 nan 8.240 nan 0.000 0.454 207 E N 0.049 119.650 120.200 -0.999 0.000 2.434 207 E HA 0.228 4.581 4.350 0.005 0.000 0.207 207 E C 1.310 177.346 176.600 -0.941 0.000 0.929 207 E CA 0.166 55.800 56.400 -1.276 0.000 1.001 207 E CB 0.597 29.737 29.700 -0.933 0.000 1.016 207 E HN 0.287 nan 8.360 nan 0.000 0.502 208 I N -0.329 119.613 120.570 -1.047 0.000 3.136 208 I HA 0.072 4.246 4.170 0.005 0.000 0.262 208 I C 0.620 176.055 176.117 -1.137 0.000 1.132 208 I CA 0.799 61.369 61.300 -1.216 0.000 1.450 208 I CB -0.152 36.761 38.000 -1.813 0.000 1.315 208 I HN -0.067 nan 8.210 nan 0.000 0.460 209 F N 3.098 122.766 119.950 -0.470 0.000 2.389 209 F HA 0.396 4.926 4.527 0.005 0.000 0.327 209 F C -2.323 173.359 175.800 -0.196 0.000 1.204 209 F CA -2.174 55.640 58.000 -0.310 0.000 1.209 209 F CB 0.212 39.017 39.000 -0.325 0.000 1.460 209 F HN -0.161 nan 8.300 nan 0.000 0.537 210 P HA 0.084 nan 4.420 nan 0.000 0.265 210 P C 0.998 178.312 177.300 0.023 0.000 1.193 210 P CA 0.948 64.015 63.100 -0.055 0.000 0.765 210 P CB 0.902 32.615 31.700 0.022 0.000 0.823 211 G N 1.954 110.751 108.800 -0.004 0.000 2.189 211 G HA2 -0.226 3.737 3.960 0.005 0.000 0.267 211 G HA3 -0.226 3.737 3.960 0.005 0.000 0.267 211 G C 0.730 175.644 174.900 0.025 0.000 0.975 211 G CA 0.090 45.197 45.100 0.011 0.000 0.644 211 G HN 0.894 nan 8.290 nan 0.000 0.537 212 G N -0.865 107.966 108.800 0.052 0.000 2.716 212 G HA2 0.484 4.447 3.960 0.005 0.000 0.251 212 G HA3 0.484 4.447 3.960 0.005 0.000 0.251 212 G C 0.120 175.045 174.900 0.043 0.000 1.224 212 G CA -0.070 45.072 45.100 0.070 0.000 0.891 212 G HN 0.487 nan 8.290 nan 0.000 0.561 213 R N -0.856 119.677 120.500 0.055 0.000 2.626 213 R HA 0.274 4.617 4.340 0.005 0.000 0.274 213 R C -1.263 175.088 176.300 0.084 0.000 1.031 213 R CA -0.753 55.387 56.100 0.067 0.000 0.898 213 R CB 1.910 32.262 30.300 0.086 0.000 1.222 213 R HN 0.385 nan 8.270 nan 0.000 0.455 214 L N 4.623 125.885 121.223 0.066 0.000 2.276 214 L HA 0.394 4.737 4.340 0.005 0.000 0.286 214 L C -1.764 175.132 176.870 0.043 0.000 1.024 214 L CA -1.740 53.132 54.840 0.052 0.000 0.826 214 L CB 1.491 43.570 42.059 0.032 0.000 1.211 214 L HN 0.248 nan 8.230 nan 0.000 0.422 215 P HA 0.137 nan 4.420 nan 0.000 0.275 215 P C -0.476 176.791 177.300 -0.055 0.000 1.266 215 P CA -0.410 62.684 63.100 -0.010 0.000 0.793 215 P CB 0.948 32.558 31.700 -0.150 0.000 1.074 216 S N -1.591 114.072 115.700 -0.062 0.000 2.713 216 S HA 0.254 4.727 4.470 0.005 0.000 0.283 216 S C 1.287 175.830 174.600 -0.096 0.000 1.161 216 S CA -0.345 57.795 58.200 -0.101 0.000 0.999 216 S CB 0.216 63.392 63.200 -0.040 0.000 1.039 216 S HN 0.428 nan 8.310 nan 0.000 0.548 217 T N 0.928 115.412 114.554 -0.116 0.000 2.720 217 T HA -0.139 4.215 4.350 0.005 0.000 0.268 217 T C 1.631 176.298 174.700 -0.055 0.000 1.037 217 T CA 1.892 63.949 62.100 -0.072 0.000 1.144 217 T CB -0.583 68.249 68.868 -0.060 0.000 0.864 217 T HN 0.854 nan 8.240 nan 0.000 0.444 218 E N 0.579 120.755 120.200 -0.040 0.000 2.085 218 E HA -0.153 4.201 4.350 0.005 0.000 0.194 218 E C 2.184 178.736 176.600 -0.080 0.000 0.994 218 E CA 1.086 57.459 56.400 -0.045 0.000 0.801 218 E CB -0.198 29.489 29.700 -0.021 0.000 0.743 218 E HN 0.480 nan 8.360 nan 0.000 0.453 219 M N -0.115 119.443 119.600 -0.071 0.000 2.065 219 M HA -0.232 4.251 4.480 0.005 0.000 0.259 219 M C 2.492 178.756 176.300 -0.061 0.000 1.069 219 M CA 1.855 57.107 55.300 -0.080 0.000 1.110 219 M CB -0.299 32.289 32.600 -0.019 0.000 1.328 219 M HN 0.233 nan 8.290 nan 0.000 0.405 220 M N -0.627 118.932 119.600 -0.067 0.000 2.089 220 M HA -0.241 4.243 4.480 0.005 0.000 0.257 220 M C 2.111 178.388 176.300 -0.038 0.000 1.071 220 M CA 1.491 56.788 55.300 -0.006 0.000 1.096 220 M CB -0.747 31.890 32.600 0.062 0.000 1.330 220 M HN 0.166 nan 8.290 nan 0.000 0.403 221 V N -0.087 119.784 119.914 -0.071 0.000 2.323 221 V HA -0.199 3.924 4.120 0.005 0.000 0.244 221 V C 2.059 178.085 176.094 -0.113 0.000 1.041 221 V CA 1.818 64.061 62.300 -0.095 0.000 1.025 221 V CB -0.601 31.163 31.823 -0.099 0.000 0.656 221 V HN 0.457 nan 8.190 nan 0.000 0.451 222 E N -1.209 118.899 120.200 -0.154 0.000 2.158 222 E HA -0.138 4.215 4.350 0.005 0.000 0.191 222 E C 2.212 178.674 176.600 -0.229 0.000 0.982 222 E CA 0.658 56.950 56.400 -0.180 0.000 0.823 222 E CB -0.094 29.480 29.700 -0.209 0.000 0.766 222 E HN 0.648 nan 8.360 nan 0.000 0.468 223 H N -0.208 118.745 119.070 -0.196 0.000 2.387 223 H HA -0.059 4.500 4.556 0.005 0.000 0.299 223 H C 2.231 177.285 175.328 -0.457 0.000 1.090 223 H CA 1.458 57.361 56.048 -0.243 0.000 1.332 223 H CB -0.399 29.263 29.762 -0.167 0.000 1.386 223 H HN 0.258 nan 8.280 nan 0.000 0.516 224 G N 0.670 109.115 108.800 -0.591 0.000 2.418 224 G HA2 -0.219 3.744 3.960 0.005 0.000 0.217 224 G HA3 -0.219 3.744 3.960 0.005 0.000 0.217 224 G C 1.629 176.609 174.900 0.133 0.000 1.158 224 G CA 0.584 45.504 45.100 -0.299 0.000 0.771 224 G HN 0.427 nan 8.290 nan 0.000 0.545 225 E N 0.084 120.306 120.200 0.037 0.000 2.106 225 E HA -0.083 4.271 4.350 0.005 0.000 0.192 225 E C 2.325 178.920 176.600 -0.008 0.000 0.984 225 E CA 0.764 57.192 56.400 0.046 0.000 0.806 225 E CB -0.095 29.603 29.700 -0.003 0.000 0.750 225 E HN 0.389 nan 8.360 nan 0.000 0.458 226 K N 0.929 121.313 120.400 -0.026 0.000 2.209 226 K HA -0.106 4.218 4.320 0.005 0.000 0.204 226 K C 1.889 178.440 176.600 -0.082 0.000 1.048 226 K CA 1.097 57.362 56.287 -0.036 0.000 0.940 226 K CB -0.028 32.476 32.500 0.007 0.000 0.729 226 K HN 0.073 nan 8.250 nan 0.000 0.451 227 A N -0.035 122.743 122.820 -0.069 0.000 2.167 227 A HA 0.130 4.453 4.320 0.005 0.000 0.214 227 A C 1.391 178.522 177.584 -0.756 0.000 1.151 227 A CA 1.173 53.064 52.037 -0.244 0.000 0.735 227 A CB -0.190 18.820 19.000 0.018 0.000 0.802 227 A HN 0.558 nan 8.150 nan 0.000 0.467 228 G N -2.577 105.935 108.800 -0.480 0.000 2.192 228 G HA2 -0.170 3.793 3.960 0.005 0.000 0.193 228 G HA3 -0.170 3.793 3.960 0.005 0.000 0.193 228 G C 0.000 174.845 174.900 -0.092 0.000 0.999 228 G CA -0.206 44.590 45.100 -0.506 0.000 0.659 228 G HN 0.281 nan 8.290 nan 0.000 0.503 229 F N 2.032 122.055 119.950 0.121 0.000 2.389 229 F HA 0.513 5.044 4.527 0.006 0.000 0.337 229 F C 1.320 177.205 175.800 0.142 0.000 1.112 229 F CA 0.061 58.227 58.000 0.277 0.000 1.192 229 F CB 1.151 40.361 39.000 0.351 0.000 1.185 229 F HN -0.083 nan 8.300 nan 0.000 0.552 230 T N 2.870 117.629 114.554 0.341 0.000 2.851 230 T HA 0.361 4.715 4.350 0.005 0.000 0.298 230 T C -0.363 174.401 174.700 0.107 0.000 0.977 230 T CA -0.353 61.849 62.100 0.171 0.000 1.126 230 T CB 0.625 69.569 68.868 0.127 0.000 0.916 230 T HN 0.265 nan 8.240 nan 0.000 0.529 231 V N 6.969 126.890 119.914 0.012 0.000 2.357 231 V HA 0.303 4.426 4.120 0.005 0.000 0.281 231 V C -1.970 174.059 176.094 -0.108 0.000 1.015 231 V CA -1.603 60.625 62.300 -0.120 0.000 0.827 231 V CB 0.980 32.699 31.823 -0.174 0.000 1.018 231 V HN 0.739 nan 8.190 nan 0.000 0.432 232 P HA 0.186 nan 4.420 nan 0.000 0.286 232 P C -0.091 177.152 177.300 -0.095 0.000 1.293 232 P CA -0.578 62.475 63.100 -0.079 0.000 0.770 232 P CB 0.562 32.222 31.700 -0.066 0.000 1.206 233 E N 0.855 121.018 120.200 -0.063 0.000 2.366 233 E HA 0.083 4.437 4.350 0.005 0.000 0.266 233 E C -1.889 174.671 176.600 -0.066 0.000 1.015 233 E CA -1.526 54.841 56.400 -0.054 0.000 0.906 233 E CB -0.342 29.343 29.700 -0.025 0.000 0.979 233 E HN 0.189 nan 8.360 nan 0.000 0.443 234 P HA -0.041 nan 4.420 nan 0.000 0.267 234 P C -0.846 176.436 177.300 -0.030 0.000 1.200 234 P CA -0.204 62.850 63.100 -0.076 0.000 0.772 234 P CB 0.363 32.023 31.700 -0.066 0.000 0.855 235 L N 2.339 123.544 121.223 -0.031 0.000 2.290 235 L HA 0.333 4.676 4.340 0.005 0.000 0.284 235 L C 0.243 177.138 176.870 0.042 0.000 1.078 235 L CA 0.078 54.920 54.840 0.003 0.000 0.815 235 L CB 0.716 42.758 42.059 -0.029 0.000 1.162 235 L HN 0.247 nan 8.230 nan 0.000 0.435 236 S N 4.768 120.520 115.700 0.087 0.000 2.523 236 S HA 0.358 4.831 4.470 0.005 0.000 0.275 236 S C 0.677 175.393 174.600 0.193 0.000 1.281 236 S CA -0.484 57.800 58.200 0.139 0.000 1.050 236 S CB 0.279 63.569 63.200 0.151 0.000 0.937 236 S HN 0.734 nan 8.310 nan 0.000 0.492 237 L N 5.379 126.740 121.223 0.230 0.000 2.769 237 L HA 0.306 4.649 4.340 0.005 0.000 0.240 237 L C 2.308 179.384 176.870 0.344 0.000 1.163 237 L CA -0.178 54.842 54.840 0.299 0.000 0.962 237 L CB -0.224 41.935 42.059 0.166 0.000 1.258 237 L HN 0.731 nan 8.230 nan 0.000 0.513 238 R N 2.139 122.843 120.500 0.341 0.000 2.112 238 R HA -0.179 4.164 4.340 0.005 0.000 0.242 238 R C -0.603 175.820 176.300 0.205 0.000 1.137 238 R CA 2.169 58.502 56.100 0.388 0.000 0.944 238 R CB -1.011 29.521 30.300 0.386 0.000 0.857 238 R HN 0.211 nan 8.270 nan 0.000 0.435 239 P HA -0.121 nan 4.420 nan 0.000 0.221 239 P C 0.518 177.726 177.300 -0.152 0.000 1.150 239 P CA 1.369 64.430 63.100 -0.065 0.000 0.800 239 P CB -0.242 31.366 31.700 -0.154 0.000 0.787 240 H N -2.028 117.109 119.070 0.111 0.000 2.423 240 H HA -0.089 4.470 4.556 0.004 0.000 0.297 240 H C 1.840 177.209 175.328 0.069 0.000 1.075 240 H CA 1.061 57.207 56.048 0.163 0.000 1.342 240 H CB -0.562 29.330 29.762 0.217 0.000 1.395 240 H HN 0.137 nan 8.280 nan 0.000 0.530 241 Y N 1.084 121.348 120.300 -0.058 0.000 2.286 241 Y HA -0.056 4.496 4.550 0.004 0.000 0.293 241 Y C 2.512 178.163 175.900 -0.414 0.000 1.124 241 Y CA 0.073 57.959 58.100 -0.357 0.000 1.178 241 Y CB -0.456 37.512 38.460 -0.820 0.000 1.010 241 Y HN 0.017 nan 8.280 nan 0.000 0.536 242 I N -0.085 120.405 120.570 -0.133 0.000 2.091 242 I HA -0.424 3.750 4.170 0.005 0.000 0.239 242 I C 2.397 178.442 176.117 -0.120 0.000 1.061 242 I CA 1.761 62.991 61.300 -0.117 0.000 1.317 242 I CB -0.380 37.584 38.000 -0.061 0.000 1.031 242 I HN 0.091 nan 8.210 nan 0.000 0.401 243 K N 0.118 120.426 120.400 -0.153 0.000 2.032 243 K HA -0.175 4.148 4.320 0.005 0.000 0.209 243 K C 2.123 178.614 176.600 -0.182 0.000 1.048 243 K CA 2.139 58.266 56.287 -0.267 0.000 0.927 243 K CB -0.486 31.646 32.500 -0.612 0.000 0.712 243 K HN 0.370 nan 8.250 nan 0.000 0.441 244 T N 2.175 116.691 114.554 -0.063 0.000 2.684 244 T HA -0.136 4.218 4.350 0.005 0.000 0.267 244 T C 1.931 176.371 174.700 -0.433 0.000 1.036 244 T CA 1.222 63.167 62.100 -0.259 0.000 1.148 244 T CB -0.213 68.374 68.868 -0.469 0.000 0.863 244 T HN 0.120 nan 8.240 nan 0.000 0.436 245 L N 0.342 121.435 121.223 -0.217 0.000 2.156 245 L HA 0.013 4.356 4.340 0.005 0.000 0.208 245 L C 2.768 179.659 176.870 0.035 0.000 1.095 245 L CA 0.851 55.661 54.840 -0.049 0.000 0.770 245 L CB -0.349 41.671 42.059 -0.065 0.000 0.914 245 L HN 0.096 nan 8.230 nan 0.000 0.439 246 R N 1.076 121.560 120.500 -0.027 0.000 2.066 246 R HA -0.110 4.233 4.340 0.005 0.000 0.232 246 R C 2.063 178.395 176.300 0.054 0.000 1.131 246 R CA 1.660 57.759 56.100 -0.002 0.000 0.955 246 R CB -0.584 29.684 30.300 -0.053 0.000 0.851 246 R HN 0.214 nan 8.270 nan 0.000 0.432 247 I N -0.648 119.950 120.570 0.046 0.000 2.142 247 I HA -0.299 3.874 4.170 0.005 0.000 0.240 247 I C 1.881 178.186 176.117 0.314 0.000 1.078 247 I CA 1.248 62.630 61.300 0.138 0.000 1.343 247 I CB -0.483 37.596 38.000 0.132 0.000 1.046 247 I HN 0.225 nan 8.210 nan 0.000 0.405 248 W N 1.255 122.679 121.300 0.206 0.000 2.318 248 W HA -0.155 4.511 4.660 0.009 0.000 0.313 248 W C 2.643 179.221 176.519 0.098 0.000 1.221 248 W CA 1.432 58.930 57.345 0.255 0.000 1.266 248 W CB -1.784 27.873 29.460 0.329 0.000 1.150 248 W HN 0.175 nan 8.180 nan 0.000 0.496 249 G N 0.061 109.029 108.800 0.280 0.000 2.433 249 G HA2 -0.254 3.709 3.960 0.005 0.000 0.216 249 G HA3 -0.254 3.709 3.960 0.005 0.000 0.216 249 G C 1.206 176.178 174.900 0.119 0.000 1.186 249 G CA 1.447 46.623 45.100 0.127 0.000 0.779 249 G HN 0.144 nan 8.290 nan 0.000 0.543 250 D N 0.212 120.687 120.400 0.124 0.000 2.182 250 D HA -0.068 4.575 4.640 0.005 0.000 0.201 250 D C 2.691 179.068 176.300 0.128 0.000 0.986 250 D CA 1.466 55.530 54.000 0.107 0.000 0.847 250 D CB -0.556 40.295 40.800 0.085 0.000 0.942 250 D HN 0.265 nan 8.370 nan 0.000 0.467 251 T N 1.142 115.799 114.554 0.172 0.000 2.770 251 T HA -0.102 4.251 4.350 0.005 0.000 0.263 251 T C 1.920 176.713 174.700 0.155 0.000 1.039 251 T CA 0.402 62.606 62.100 0.173 0.000 1.142 251 T CB -0.367 68.643 68.868 0.238 0.000 0.868 251 T HN 0.032 nan 8.240 nan 0.000 0.435 252 L N 1.466 122.789 121.223 0.167 0.000 2.012 252 L HA -0.133 4.210 4.340 0.005 0.000 0.210 252 L C 2.583 179.590 176.870 0.227 0.000 1.073 252 L CA 1.924 56.842 54.840 0.130 0.000 0.748 252 L CB -0.935 41.127 42.059 0.005 0.000 0.891 252 L HN 0.286 nan 8.230 nan 0.000 0.431 253 Q N -0.700 119.226 119.800 0.210 0.000 2.030 253 Q HA -0.276 4.067 4.340 0.005 0.000 0.204 253 Q C 2.317 178.417 176.000 0.167 0.000 0.986 253 Q CA 2.771 58.728 55.803 0.257 0.000 0.843 253 Q CB -0.347 28.494 28.738 0.171 0.000 0.904 253 Q HN 0.738 nan 8.270 nan 0.000 0.420 254 S N 0.440 116.210 115.700 0.117 0.000 2.423 254 S HA -0.157 4.316 4.470 0.005 0.000 0.238 254 S C 1.059 175.691 174.600 0.055 0.000 1.028 254 S CA 1.535 59.780 58.200 0.076 0.000 1.000 254 S CB -0.299 62.943 63.200 0.070 0.000 0.797 254 S HN 0.454 nan 8.310 nan 0.000 0.487 255 N N 1.082 119.822 118.700 0.067 0.000 2.279 255 N HA 0.211 4.954 4.740 0.005 0.000 0.226 255 N C 0.958 176.473 175.510 0.008 0.000 1.126 255 N CA 0.069 53.135 53.050 0.026 0.000 0.846 255 N CB 0.199 38.686 38.487 -0.000 0.000 1.050 255 N HN 0.631 nan 8.380 nan 0.000 0.502 256 K N 1.322 121.713 120.400 -0.015 0.000 2.015 256 K HA -0.224 4.100 4.320 0.005 0.000 0.220 256 K C 0.594 177.020 176.600 -0.290 0.000 1.055 256 K CA 1.895 57.996 56.287 -0.310 0.000 0.951 256 K CB 0.114 32.364 32.500 -0.417 0.000 0.725 256 K HN -0.001 nan 8.250 nan 0.000 0.449 257 D N 0.038 120.336 120.400 -0.170 0.000 2.104 257 D HA -0.173 4.470 4.640 0.005 0.000 0.194 257 D C 2.247 178.505 176.300 -0.069 0.000 0.994 257 D CA 2.203 56.134 54.000 -0.115 0.000 0.830 257 D CB -0.403 40.353 40.800 -0.074 0.000 0.959 257 D HN 0.464 nan 8.370 nan 0.000 0.452 258 K N 1.188 121.558 120.400 -0.050 0.000 2.097 258 K HA 0.032 4.355 4.320 0.005 0.000 0.206 258 K C 2.213 178.807 176.600 -0.011 0.000 1.049 258 K CA 1.673 57.942 56.287 -0.030 0.000 0.933 258 K CB -1.033 31.448 32.500 -0.032 0.000 0.717 258 K HN 0.242 nan 8.250 nan 0.000 0.442 259 A N 0.716 123.535 122.820 -0.001 0.000 1.898 259 A HA 0.040 4.364 4.320 0.005 0.000 0.216 259 A C 2.453 180.142 177.584 0.175 0.000 1.181 259 A CA 1.498 53.594 52.037 0.097 0.000 0.620 259 A CB -0.278 18.826 19.000 0.172 0.000 0.819 259 A HN 0.492 nan 8.150 nan 0.000 0.442 260 I N -0.269 120.336 120.570 0.059 0.000 2.179 260 I HA -0.231 3.942 4.170 0.005 0.000 0.242 260 I C 3.092 179.230 176.117 0.036 0.000 1.088 260 I CA 1.568 62.892 61.300 0.041 0.000 1.357 260 I CB -0.569 37.388 38.000 -0.072 0.000 1.051 260 I HN 0.545 nan 8.210 nan 0.000 0.409 261 E N 0.288 120.495 120.200 0.012 0.000 2.171 261 E HA -0.190 4.164 4.350 0.005 0.000 0.197 261 E C 2.142 178.756 176.600 0.024 0.000 0.997 261 E CA 1.907 58.313 56.400 0.009 0.000 0.810 261 E CB -1.040 28.659 29.700 -0.003 0.000 0.738 261 E HN 0.371 nan 8.360 nan 0.000 0.467 262 V N 0.746 120.689 119.914 0.048 0.000 2.788 262 V HA -0.048 4.075 4.120 0.005 0.000 0.251 262 V C 2.264 178.390 176.094 0.053 0.000 1.068 262 V CA 2.105 64.437 62.300 0.054 0.000 1.090 262 V CB 0.274 32.136 31.823 0.066 0.000 0.710 262 V HN 0.867 nan 8.190 nan 0.000 0.467 263 T N -3.111 111.482 114.554 0.065 0.000 3.216 263 T HA 0.430 4.783 4.350 0.005 0.000 0.167 263 T C 0.389 175.090 174.700 0.001 0.000 0.905 263 T CA 0.549 62.648 62.100 -0.002 0.000 1.042 263 T CB 0.981 69.793 68.868 -0.093 0.000 1.787 263 T HN 0.513 nan 8.240 nan 0.000 0.355 264 S N -0.732 114.982 115.700 0.025 0.000 2.636 264 S HA 0.446 4.920 4.470 0.005 0.000 0.266 264 S C 0.401 175.057 174.600 0.094 0.000 1.147 264 S CA -0.436 57.787 58.200 0.037 0.000 0.815 264 S CB 1.700 64.907 63.200 0.011 0.000 1.119 264 S HN 0.530 nan 8.310 nan 0.000 0.470 265 E N 0.587 120.840 120.200 0.088 0.000 2.106 265 E HA -0.172 4.181 4.350 0.005 0.000 0.192 265 E C 1.716 178.427 176.600 0.185 0.000 0.984 265 E CA 1.323 57.807 56.400 0.141 0.000 0.806 265 E CB -0.142 29.611 29.700 0.087 0.000 0.750 265 E HN 0.723 nan 8.360 nan 0.000 0.458 266 E N -0.018 120.253 120.200 0.117 0.000 2.049 266 E HA -0.224 4.129 4.350 0.005 0.000 0.198 266 E C 2.012 178.681 176.600 0.115 0.000 1.007 266 E CA 1.863 58.328 56.400 0.108 0.000 0.809 266 E CB 0.037 29.781 29.700 0.074 0.000 0.749 266 E HN 0.161 nan 8.360 nan 0.000 0.450 267 V N 0.416 120.369 119.914 0.066 0.000 2.358 267 V HA -0.234 3.889 4.120 0.005 0.000 0.246 267 V C 2.154 178.315 176.094 0.112 0.000 1.047 267 V CA 1.978 64.273 62.300 -0.008 0.000 1.035 267 V CB -0.804 30.865 31.823 -0.256 0.000 0.658 267 V HN 0.417 nan 8.190 nan 0.000 0.452 268 Y N 2.048 122.427 120.300 0.131 0.000 2.128 268 Y HA -0.267 4.287 4.550 0.006 0.000 0.284 268 Y C 2.533 178.578 175.900 0.240 0.000 1.154 268 Y CA 2.185 60.455 58.100 0.284 0.000 1.149 268 Y CB -0.340 38.254 38.460 0.225 0.000 0.976 268 Y HN 0.282 nan 8.280 nan 0.000 0.505 269 N N 0.446 119.259 118.700 0.189 0.000 2.120 269 N HA -0.197 4.546 4.740 0.005 0.000 0.188 269 N C 2.038 177.577 175.510 0.049 0.000 1.024 269 N CA 1.505 54.604 53.050 0.080 0.000 0.852 269 N CB -0.585 37.989 38.487 0.145 0.000 1.003 269 N HN 0.423 nan 8.380 nan 0.000 0.424 270 R N -0.120 120.443 120.500 0.106 0.000 2.083 270 R HA -0.143 4.200 4.340 0.005 0.000 0.237 270 R C 1.687 178.017 176.300 0.049 0.000 1.137 270 R CA 1.368 57.537 56.100 0.115 0.000 0.951 270 R CB -0.299 30.046 30.300 0.076 0.000 0.851 270 R HN 0.276 nan 8.270 nan 0.000 0.434 271 Y N -0.266 120.070 120.300 0.059 0.000 2.314 271 Y HA -0.112 4.441 4.550 0.005 0.000 0.293 271 Y C 2.454 178.376 175.900 0.037 0.000 1.129 271 Y CA 0.905 59.062 58.100 0.096 0.000 1.201 271 Y CB 0.030 38.581 38.460 0.152 0.000 0.999 271 Y HN 0.034 nan 8.280 nan 0.000 0.541 272 M N 0.241 119.822 119.600 -0.032 0.000 2.117 272 M HA -0.222 4.262 4.480 0.005 0.000 0.262 272 M C 2.205 178.520 176.300 0.025 0.000 1.065 272 M CA 1.574 56.818 55.300 -0.094 0.000 1.114 272 M CB -1.081 31.364 32.600 -0.258 0.000 1.361 272 M HN 0.193 nan 8.290 nan 0.000 0.408 273 K N -0.446 119.989 120.400 0.059 0.000 2.032 273 K HA -0.244 4.079 4.320 0.005 0.000 0.209 273 K C 2.180 178.970 176.600 0.316 0.000 1.048 273 K CA 1.676 58.020 56.287 0.095 0.000 0.927 273 K CB -0.502 31.978 32.500 -0.034 0.000 0.712 273 K HN 0.287 nan 8.250 nan 0.000 0.441 274 Y N 1.306 121.787 120.300 0.301 0.000 2.070 274 Y HA -0.282 4.272 4.550 0.006 0.000 0.280 274 Y C 1.903 178.031 175.900 0.380 0.000 1.148 274 Y CA 1.937 60.289 58.100 0.420 0.000 1.125 274 Y CB -0.210 38.278 38.460 0.048 0.000 0.975 274 Y HN 0.027 nan 8.280 nan 0.000 0.492 275 L N -0.132 121.126 121.223 0.059 0.000 1.994 275 L HA -0.260 4.083 4.340 0.005 0.000 0.208 275 L C 2.705 179.572 176.870 -0.005 0.000 1.071 275 L CA 1.301 56.127 54.840 -0.023 0.000 0.745 275 L CB -0.594 41.501 42.059 0.059 0.000 0.892 275 L HN 0.194 nan 8.230 nan 0.000 0.431 276 R N 0.234 120.746 120.500 0.020 0.000 2.096 276 R HA -0.079 4.265 4.340 0.005 0.000 0.235 276 R C 2.241 178.513 176.300 -0.048 0.000 1.127 276 R CA 1.391 57.484 56.100 -0.011 0.000 0.968 276 R CB -1.393 28.891 30.300 -0.027 0.000 0.861 276 R HN 0.448 nan 8.270 nan 0.000 0.440 277 G N 0.239 109.021 108.800 -0.030 0.000 2.404 277 G HA2 -0.231 3.732 3.960 0.005 0.000 0.215 277 G HA3 -0.231 3.732 3.960 0.005 0.000 0.215 277 G C 1.709 176.485 174.900 -0.207 0.000 1.174 277 G CA 0.820 45.752 45.100 -0.280 0.000 0.780 277 G HN 0.314 nan 8.290 nan 0.000 0.537 278 C N 0.134 119.484 119.300 0.084 0.000 2.413 278 C HA -0.032 4.432 4.460 0.005 0.000 0.276 278 C C 2.687 177.816 174.990 0.231 0.000 1.248 278 C CA 1.201 60.354 59.018 0.225 0.000 1.742 278 C CB -0.675 27.088 27.740 0.038 0.000 2.017 278 C HN 0.666 nan 8.230 nan 0.000 0.481 279 E N -0.293 119.943 120.200 0.060 0.000 2.077 279 E HA -0.286 4.068 4.350 0.005 0.000 0.193 279 E C 1.885 178.508 176.600 0.039 0.000 0.989 279 E CA 1.666 58.089 56.400 0.038 0.000 0.800 279 E CB -0.267 29.427 29.700 -0.011 0.000 0.746 279 E HN 0.829 nan 8.360 nan 0.000 0.452 280 H N -0.847 118.129 119.070 -0.157 0.000 2.267 280 H HA -0.180 4.380 4.556 0.007 0.000 0.297 280 H C 1.667 176.808 175.328 -0.312 0.000 1.080 280 H CA 2.461 58.322 56.048 -0.311 0.000 1.278 280 H CB -0.363 29.069 29.762 -0.552 0.000 1.365 280 H HN 0.240 nan 8.280 nan 0.000 0.489 281 Y N -1.329 118.922 120.300 -0.081 0.000 2.373 281 Y HA -0.095 4.458 4.550 0.005 0.000 0.293 281 Y C 2.155 177.999 175.900 -0.094 0.000 1.129 281 Y CA 0.663 58.685 58.100 -0.131 0.000 1.226 281 Y CB -0.299 38.088 38.460 -0.121 0.000 1.000 281 Y HN 0.187 nan 8.280 nan 0.000 0.549 282 F N 0.021 119.995 119.950 0.040 0.000 2.102 282 F HA -0.247 4.282 4.527 0.003 0.000 0.298 282 F C 2.434 178.224 175.800 -0.017 0.000 1.105 282 F CA 1.943 59.965 58.000 0.035 0.000 1.239 282 F CB -0.879 38.133 39.000 0.020 0.000 0.991 282 F HN -0.104 nan 8.300 nan 0.000 0.474 283 T N -0.989 113.620 114.554 0.091 0.000 2.759 283 T HA -0.210 4.143 4.350 0.005 0.000 0.269 283 T C 1.177 175.823 174.700 -0.090 0.000 1.042 283 T CA 1.750 63.832 62.100 -0.029 0.000 1.140 283 T CB -0.391 68.410 68.868 -0.111 0.000 0.864 283 T HN 0.100 nan 8.240 nan 0.000 0.455 284 D N 0.654 120.948 120.400 -0.178 0.000 2.363 284 D HA 0.056 4.699 4.640 0.005 0.000 0.226 284 D C 0.655 176.926 176.300 -0.049 0.000 1.020 284 D CA 0.170 54.075 54.000 -0.159 0.000 0.892 284 D CB -0.166 40.483 40.800 -0.251 0.000 0.900 284 D HN 0.492 nan 8.370 nan 0.000 0.531 285 E N -1.274 118.929 120.200 0.005 0.000 2.694 285 E HA -0.220 4.133 4.350 0.005 0.000 0.272 285 E C 0.581 177.216 176.600 0.059 0.000 1.040 285 E CA 0.210 56.636 56.400 0.042 0.000 0.809 285 E CB -0.796 28.906 29.700 0.003 0.000 1.389 285 E HN 0.280 nan 8.360 nan 0.000 0.413 286 M N -0.651 119.001 119.600 0.087 0.000 2.461 286 M HA 0.241 4.724 4.480 0.005 0.000 0.255 286 M C 0.793 177.194 176.300 0.168 0.000 1.137 286 M CA 0.731 56.115 55.300 0.140 0.000 1.086 286 M CB 0.192 32.883 32.600 0.151 0.000 1.356 286 M HN 0.102 nan 8.290 nan 0.000 0.487 287 L N -0.747 120.445 121.223 -0.053 0.000 2.301 287 L HA 0.582 4.925 4.340 0.005 0.000 0.264 287 L C -0.706 175.881 176.870 -0.471 0.000 1.016 287 L CA -0.753 53.849 54.840 -0.397 0.000 0.821 287 L CB 2.056 43.612 42.059 -0.838 0.000 1.346 287 L HN -0.094 nan 8.230 nan 0.000 0.429 288 D N -0.738 119.387 120.400 -0.457 0.000 2.664 288 D HA 0.512 5.156 4.640 0.005 0.000 0.292 288 D C -1.924 174.482 176.300 0.176 0.000 1.214 288 D CA -0.196 53.766 54.000 -0.063 0.000 0.932 288 D CB 2.541 43.319 40.800 -0.037 0.000 1.420 288 D HN 0.538 nan 8.370 nan 0.000 0.471 289 C N 1.271 120.802 119.300 0.385 0.000 2.607 289 C HA 0.790 5.254 4.460 0.005 0.000 0.350 289 C C -1.267 173.858 174.990 0.225 0.000 1.101 289 C CA -0.234 59.024 59.018 0.399 0.000 1.282 289 C CB -0.051 28.080 27.740 0.652 0.000 1.825 289 C HN 0.431 nan 8.230 nan 0.000 0.460 290 S N 4.928 120.706 115.700 0.131 0.000 2.472 290 S HA 0.649 5.123 4.470 0.005 0.000 0.303 290 S C -0.865 173.758 174.600 0.039 0.000 1.099 290 S CA -0.473 57.767 58.200 0.066 0.000 1.077 290 S CB 1.606 64.820 63.200 0.023 0.000 1.031 290 S HN 0.826 nan 8.310 nan 0.000 0.487 291 L N 4.248 125.471 121.223 0.000 0.000 2.295 291 L HA 0.575 4.918 4.340 0.005 0.000 0.281 291 L C -1.382 175.448 176.870 -0.068 0.000 1.018 291 L CA -0.543 54.277 54.840 -0.033 0.000 0.841 291 L CB 0.580 42.590 42.059 -0.081 0.000 1.218 291 L HN 0.399 nan 8.230 nan 0.000 0.424 292 V N 3.363 123.234 119.914 -0.072 0.000 2.427 292 V HA 0.433 4.556 4.120 0.005 0.000 0.286 292 V C 0.298 176.200 176.094 -0.320 0.000 1.034 292 V CA -0.401 61.757 62.300 -0.236 0.000 0.893 292 V CB 1.775 33.430 31.823 -0.281 0.000 0.982 292 V HN 0.697 nan 8.190 nan 0.000 0.452 293 T N 4.671 118.975 114.554 -0.418 0.000 2.794 293 T HA 0.618 4.972 4.350 0.005 0.000 0.280 293 T C -1.043 173.325 174.700 -0.553 0.000 0.987 293 T CA -0.111 61.801 62.100 -0.313 0.000 0.993 293 T CB 0.597 69.363 68.868 -0.170 0.000 0.939 293 T HN 0.453 nan 8.240 nan 0.000 0.449 294 Y N 2.551 122.740 120.300 -0.185 0.000 2.328 294 Y HA 0.557 5.111 4.550 0.007 0.000 0.336 294 Y C -0.122 175.726 175.900 -0.086 0.000 0.960 294 Y CA -1.099 56.817 58.100 -0.306 0.000 1.134 294 Y CB 0.992 38.883 38.460 -0.949 0.000 1.166 294 Y HN 0.358 nan 8.280 nan 0.000 0.464 295 L N 4.234 125.621 121.223 0.273 0.000 2.322 295 L HA 0.528 4.871 4.340 0.005 0.000 0.281 295 L C -0.112 177.026 176.870 0.447 0.000 1.014 295 L CA -1.039 53.974 54.840 0.288 0.000 0.815 295 L CB 1.545 43.688 42.059 0.139 0.000 1.247 295 L HN 0.540 nan 8.230 nan 0.000 0.421 296 K N 2.733 123.311 120.400 0.297 0.000 2.180 296 K HA 0.184 4.507 4.320 0.005 0.000 0.251 296 K C -1.548 175.105 176.600 0.088 0.000 1.014 296 K CA -1.484 54.858 56.287 0.092 0.000 0.913 296 K CB 0.793 33.151 32.500 -0.237 0.000 1.008 296 K HN 0.241 nan 8.250 nan 0.000 0.490 297 P HA -0.164 nan 4.420 nan 0.000 0.217 297 P C 0.798 178.119 177.300 0.034 0.000 1.148 297 P CA 1.243 64.388 63.100 0.075 0.000 0.828 297 P CB 0.137 31.886 31.700 0.081 0.000 0.783 298 G N -1.404 107.396 108.800 0.001 0.000 3.233 298 G HA2 0.310 4.274 3.960 0.005 0.000 0.227 298 G HA3 0.310 4.274 3.960 0.005 0.000 0.227 298 G C 0.411 175.309 174.900 -0.004 0.000 1.175 298 G CA 0.137 45.233 45.100 -0.007 0.000 0.781 298 G HN 0.393 nan 8.290 nan 0.000 0.542 299 A N 0.514 123.340 122.820 0.011 0.000 2.531 299 A HA 0.584 4.907 4.320 0.005 0.000 0.236 299 A C 1.117 178.706 177.584 0.008 0.000 1.062 299 A CA 0.314 52.358 52.037 0.013 0.000 0.760 299 A CB 0.122 19.144 19.000 0.036 0.000 0.995 299 A HN 1.125 nan 8.150 nan 0.000 0.501 300 A N 1.915 124.735 122.820 0.001 0.000 2.520 300 A HA 0.494 4.817 4.320 0.005 0.000 0.235 300 A C 1.197 178.785 177.584 0.006 0.000 1.065 300 A CA 0.241 52.279 52.037 0.002 0.000 0.764 300 A CB -0.574 18.425 19.000 -0.001 0.000 1.002 300 A HN 2.398 nan 8.150 nan 0.000 0.502 301 A N 0.000 122.824 122.820 0.007 0.000 2.254 301 A HA 0.000 4.323 4.320 0.005 0.000 0.244 301 A CA 0.000 52.042 52.037 0.008 0.000 0.836 301 A CB 0.000 19.005 19.000 0.007 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486