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 1vpt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVSLDKPF MYFEEIDNEL DYEPESANEV AKKLPYQGQL KLLLGELFFL DATA SEQUENCE SKLQRHGILD GATVVYIGSA PGTHIRYLRD HFYNLGVIIK WMLIDGRHHD DATA SEQUENCE PILNGLRDVT LVTRFVDEEY LRSIKKQLHP SKIILISDVA SXXXXXXPST DATA SEQUENCE ADLLSNYALQ NVMISILNPV ASSLKWRCPF PDQWIKDFYI PHGNKMLQPF DATA SEQUENCE APSYSAEMRL LSIYTGENMR LTRVTKSDAV NYEKKMYYLN KIVRNKVVVN DATA SEQUENCE FDYPNQEYDY FHMYFMLRTV YCNKTFPTTK AKVLFLQQSI FRFLNIP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 D N 3.016 123.410 120.400 -0.009 0.000 2.767 2 D HA 0.366 5.002 4.640 -0.007 0.000 0.241 2 D C -0.226 176.060 176.300 -0.024 0.000 1.187 2 D CA -0.028 53.961 54.000 -0.018 0.000 0.999 2 D CB 0.088 40.875 40.800 -0.023 0.000 1.042 2 D HN 0.443 nan 8.370 nan 0.000 0.510 3 V N -0.197 119.704 119.914 -0.023 0.000 3.051 3 V HA 0.671 4.786 4.120 -0.007 0.000 0.306 3 V C 0.224 176.293 176.094 -0.042 0.000 1.083 3 V CA -0.391 61.891 62.300 -0.030 0.000 1.104 3 V CB 1.605 33.414 31.823 -0.024 0.000 1.027 3 V HN 0.048 nan 8.190 nan 0.000 0.483 4 V N 1.960 121.839 119.914 -0.058 0.000 3.234 4 V HA 0.563 4.679 4.120 -0.007 0.000 0.280 4 V C -0.566 175.464 176.094 -0.106 0.000 1.580 4 V CA -0.086 62.169 62.300 -0.075 0.000 1.032 4 V CB 2.610 34.383 31.823 -0.084 0.000 1.203 4 V HN 1.246 nan 8.190 nan 0.000 0.459 5 S N 4.143 119.782 115.700 -0.101 0.000 2.478 5 S HA 0.880 5.345 4.470 -0.007 0.000 0.312 5 S C -1.048 173.470 174.600 -0.138 0.000 1.094 5 S CA -0.381 57.748 58.200 -0.118 0.000 1.081 5 S CB 1.311 64.471 63.200 -0.066 0.000 1.007 5 S HN 0.534 nan 8.310 nan 0.000 0.475 6 L N 2.435 123.530 121.223 -0.214 0.000 2.354 6 L HA 0.521 4.857 4.340 -0.007 0.000 0.264 6 L C 0.467 177.310 176.870 -0.044 0.000 1.008 6 L CA -0.455 54.284 54.840 -0.168 0.000 0.819 6 L CB 1.734 43.643 42.059 -0.251 0.000 1.339 6 L HN 0.426 nan 8.230 nan 0.000 0.420 7 D N 0.373 120.787 120.400 0.023 0.000 2.146 7 D HA 0.035 4.671 4.640 -0.007 0.000 0.209 7 D C -0.096 176.309 176.300 0.174 0.000 0.973 7 D CA 1.367 55.426 54.000 0.098 0.000 0.860 7 D CB 0.266 41.092 40.800 0.043 0.000 1.015 7 D HN 0.444 nan 8.370 nan 0.000 0.465 8 K N -0.580 119.796 120.400 -0.040 0.000 2.509 8 K HA 0.562 4.878 4.320 -0.007 0.000 0.266 8 K C -2.804 173.445 176.600 -0.586 0.000 0.987 8 K CA -1.733 54.213 56.287 -0.568 0.000 0.868 8 K CB 0.983 33.220 32.500 -0.438 0.000 1.421 8 K HN -0.177 nan 8.250 nan 0.000 0.444 9 P HA 0.352 nan 4.420 nan 0.000 0.281 9 P C -0.920 176.032 177.300 -0.580 0.000 1.281 9 P CA -0.588 62.072 63.100 -0.733 0.000 0.811 9 P CB 0.415 31.430 31.700 -1.141 0.000 1.154 10 F N 0.651 120.425 119.950 -0.293 0.000 2.472 10 F HA 0.146 4.669 4.527 -0.007 0.000 0.364 10 F C 1.916 177.457 175.800 -0.432 0.000 1.090 10 F CA 0.051 57.903 58.000 -0.247 0.000 1.188 10 F CB 0.149 39.064 39.000 -0.142 0.000 1.105 10 F HN 0.053 nan 8.300 nan 0.000 0.536 11 M N 2.477 121.992 119.600 -0.142 0.000 2.447 11 M HA 0.085 4.561 4.480 -0.007 0.000 0.266 11 M C -0.357 175.597 176.300 -0.576 0.000 1.120 11 M CA 0.892 55.972 55.300 -0.367 0.000 1.166 11 M CB -0.254 32.146 32.600 -0.334 0.000 1.349 11 M HN 0.378 nan 8.290 nan 0.000 0.463 12 Y N -1.915 118.462 120.300 0.127 0.000 2.562 12 Y HA 0.229 4.774 4.550 -0.008 0.000 0.343 12 Y C 0.889 176.868 175.900 0.132 0.000 1.025 12 Y CA -1.175 57.020 58.100 0.159 0.000 1.082 12 Y CB 0.713 39.267 38.460 0.158 0.000 1.264 12 Y HN -0.034 nan 8.280 nan 0.000 0.478 13 F N 1.436 121.520 119.950 0.224 0.000 2.161 13 F HA -0.204 4.320 4.527 -0.005 0.000 0.300 13 F C 1.575 177.406 175.800 0.052 0.000 1.089 13 F CA 1.989 60.060 58.000 0.119 0.000 1.282 13 F CB 0.054 39.172 39.000 0.197 0.000 1.010 13 F HN 0.642 nan 8.300 nan 0.000 0.485 14 E N 0.267 120.507 120.200 0.068 0.000 2.333 14 E HA -0.179 4.166 4.350 -0.007 0.000 0.198 14 E C 1.815 178.364 176.600 -0.086 0.000 1.007 14 E CA 1.410 57.796 56.400 -0.023 0.000 0.845 14 E CB -0.331 29.435 29.700 0.110 0.000 0.766 14 E HN 0.603 nan 8.360 nan 0.000 0.507 15 E N 0.117 120.299 120.200 -0.030 0.000 2.318 15 E HA 0.051 4.397 4.350 -0.007 0.000 0.193 15 E C 0.075 176.603 176.600 -0.119 0.000 0.998 15 E CA -0.114 56.324 56.400 0.062 0.000 0.859 15 E CB 0.163 30.036 29.700 0.289 0.000 0.812 15 E HN 0.264 nan 8.360 nan 0.000 0.492 16 I N 3.635 123.874 120.570 -0.552 0.000 2.671 16 I HA -0.093 4.073 4.170 -0.007 0.000 0.285 16 I C 0.057 175.903 176.117 -0.452 0.000 1.148 16 I CA 0.184 60.952 61.300 -0.887 0.000 1.386 16 I CB 0.113 37.607 38.000 -0.843 0.000 1.406 16 I HN 0.069 nan 8.210 nan 0.000 0.540 17 D N 4.613 124.861 120.400 -0.253 0.000 2.738 17 D HA 0.208 4.843 4.640 -0.007 0.000 0.246 17 D C -0.231 175.926 176.300 -0.239 0.000 1.270 17 D CA -0.324 53.588 54.000 -0.147 0.000 0.833 17 D CB 0.058 40.860 40.800 0.003 0.000 1.040 17 D HN 0.363 nan 8.370 nan 0.000 0.487 18 N N 0.421 118.875 118.700 -0.411 0.000 3.127 18 N HA 0.217 4.952 4.740 -0.007 0.000 0.239 18 N C -1.818 173.304 175.510 -0.646 0.000 1.407 18 N CA -0.451 52.191 53.050 -0.680 0.000 0.891 18 N CB 1.810 39.568 38.487 -1.216 0.000 1.447 18 N HN 0.231 nan 8.380 nan 0.000 0.507 19 E N 0.876 120.798 120.200 -0.462 0.000 2.408 19 E HA 0.607 4.953 4.350 -0.007 0.000 0.275 19 E C -1.250 175.356 176.600 0.010 0.000 0.935 19 E CA -0.868 55.462 56.400 -0.118 0.000 0.775 19 E CB 2.450 32.131 29.700 -0.032 0.000 1.277 19 E HN 0.331 nan 8.360 nan 0.000 0.455 20 L N 1.154 122.500 121.223 0.205 0.000 2.445 20 L HA 0.336 4.672 4.340 -0.007 0.000 0.262 20 L C -1.265 175.765 176.870 0.266 0.000 0.974 20 L CA -1.113 53.891 54.840 0.273 0.000 0.822 20 L CB 2.366 44.696 42.059 0.452 0.000 1.339 20 L HN 0.644 nan 8.230 nan 0.000 0.409 21 D N 2.266 122.752 120.400 0.143 0.000 2.401 21 D HA 0.018 4.653 4.640 -0.007 0.000 0.254 21 D C -0.343 175.873 176.300 -0.139 0.000 1.192 21 D CA 0.325 54.348 54.000 0.038 0.000 0.885 21 D CB 0.539 41.339 40.800 -0.001 0.000 1.147 21 D HN 0.218 nan 8.370 nan 0.000 0.478 22 Y N 2.056 122.151 120.300 -0.341 0.000 2.620 22 Y HA -0.037 4.510 4.550 -0.006 0.000 0.330 22 Y C 0.270 175.752 175.900 -0.697 0.000 1.186 22 Y CA 0.380 57.995 58.100 -0.809 0.000 1.467 22 Y CB 0.461 38.679 38.460 -0.403 0.000 1.262 22 Y HN 0.262 nan 8.280 nan 0.000 0.550 23 E N 9.152 128.358 120.200 -1.655 0.000 2.063 23 E HA 0.148 4.494 4.350 -0.007 0.000 0.265 23 E C -1.852 174.060 176.600 -1.147 0.000 0.919 23 E CA -2.012 53.810 56.400 -0.964 0.000 0.756 23 E CB 0.990 30.358 29.700 -0.554 0.000 1.120 23 E HN 0.564 nan 8.360 nan 0.000 0.414 24 P HA -0.218 nan 4.420 nan 0.000 0.221 24 P C 0.203 177.326 177.300 -0.295 0.000 1.141 24 P CA 1.187 64.072 63.100 -0.360 0.000 0.794 24 P CB 0.365 32.013 31.700 -0.086 0.000 0.764 25 E N -0.028 119.982 120.200 -0.315 0.000 2.482 25 E HA -0.060 4.286 4.350 -0.007 0.000 0.196 25 E C 2.093 178.546 176.600 -0.246 0.000 1.047 25 E CA 0.819 57.091 56.400 -0.214 0.000 0.869 25 E CB -0.696 28.901 29.700 -0.171 0.000 0.836 25 E HN 0.408 nan 8.360 nan 0.000 0.520 26 S N 0.455 115.909 115.700 -0.409 0.000 2.423 26 S HA -0.030 4.436 4.470 -0.007 0.000 0.231 26 S C 2.171 176.589 174.600 -0.303 0.000 1.014 26 S CA 0.560 58.415 58.200 -0.575 0.000 0.965 26 S CB -0.176 62.435 63.200 -0.982 0.000 0.785 26 S HN 0.295 nan 8.310 nan 0.000 0.495 27 A N 2.675 125.410 122.820 -0.141 0.000 2.024 27 A HA -0.069 4.247 4.320 -0.007 0.000 0.220 27 A C 1.678 179.273 177.584 0.019 0.000 1.164 27 A CA 1.494 53.532 52.037 0.003 0.000 0.643 27 A CB -0.821 18.183 19.000 0.008 0.000 0.806 27 A HN 0.746 nan 8.150 nan 0.000 0.451 28 N N 0.056 118.745 118.700 -0.018 0.000 2.268 28 N HA 0.093 4.828 4.740 -0.007 0.000 0.204 28 N C -0.300 175.225 175.510 0.025 0.000 1.124 28 N CA -0.077 52.976 53.050 0.004 0.000 0.838 28 N CB 0.406 38.883 38.487 -0.015 0.000 0.994 28 N HN 0.426 nan 8.380 nan 0.000 0.489 29 E N 0.836 121.066 120.200 0.051 0.000 2.313 29 E HA 0.143 4.489 4.350 -0.007 0.000 0.272 29 E C 0.039 176.720 176.600 0.136 0.000 1.038 29 E CA -0.536 55.928 56.400 0.107 0.000 0.863 29 E CB 2.087 31.908 29.700 0.202 0.000 1.060 29 E HN -0.121 nan 8.360 nan 0.000 0.402 30 V N 2.733 122.711 119.914 0.107 0.000 2.555 30 V HA -0.141 3.975 4.120 -0.007 0.000 0.299 30 V C 1.263 177.415 176.094 0.097 0.000 1.012 30 V CA 1.127 63.478 62.300 0.085 0.000 1.180 30 V CB 0.355 32.216 31.823 0.064 0.000 0.887 30 V HN 0.850 nan 8.190 nan 0.000 0.476 31 A N 5.444 128.315 122.820 0.085 0.000 1.975 31 A HA 0.108 4.423 4.320 -0.007 0.000 0.215 31 A C 0.948 178.561 177.584 0.049 0.000 1.170 31 A CA 1.033 53.117 52.037 0.078 0.000 0.656 31 A CB 0.073 19.122 19.000 0.083 0.000 0.821 31 A HN 0.868 nan 8.150 nan 0.000 0.449 32 K N -0.892 119.535 120.400 0.045 0.000 2.469 32 K HA 0.533 4.848 4.320 -0.007 0.000 0.254 32 K C -0.762 175.866 176.600 0.046 0.000 0.939 32 K CA -0.655 55.658 56.287 0.044 0.000 0.812 32 K CB 1.590 34.109 32.500 0.033 0.000 1.301 32 K HN -0.046 nan 8.250 nan 0.000 0.433 33 K N 2.122 122.563 120.400 0.070 0.000 2.374 33 K HA 0.340 4.655 4.320 -0.007 0.000 0.202 33 K C -0.250 176.396 176.600 0.078 0.000 1.040 33 K CA -0.206 56.128 56.287 0.079 0.000 1.085 33 K CB 0.416 32.983 32.500 0.112 0.000 0.873 33 K HN 0.450 nan 8.250 nan 0.000 0.539 34 L N 2.483 123.737 121.223 0.052 0.000 2.381 34 L HA 0.553 4.888 4.340 -0.007 0.000 0.268 34 L C -2.561 174.264 176.870 -0.073 0.000 0.997 34 L CA -2.694 52.149 54.840 0.005 0.000 0.818 34 L CB 2.558 44.603 42.059 -0.024 0.000 1.310 34 L HN -0.064 nan 8.230 nan 0.000 0.416 35 P HA 0.098 nan 4.420 nan 0.000 0.275 35 P C -0.909 176.256 177.300 -0.226 0.000 1.227 35 P CA 0.105 63.020 63.100 -0.309 0.000 0.781 35 P CB 0.434 31.928 31.700 -0.342 0.000 0.906 36 Y N -1.067 119.186 120.300 -0.079 0.000 4.079 36 Y HA -0.258 4.287 4.550 -0.008 0.000 0.223 36 Y C 1.977 177.801 175.900 -0.126 0.000 1.155 36 Y CA 1.085 59.132 58.100 -0.089 0.000 1.805 36 Y CB -3.048 35.350 38.460 -0.103 0.000 1.571 36 Y HN 0.434 nan 8.280 nan 0.000 0.654 37 Q N 0.527 120.309 119.800 -0.029 0.000 2.181 37 Q HA -0.150 4.186 4.340 -0.007 0.000 0.205 37 Q C 2.410 178.394 176.000 -0.026 0.000 0.980 37 Q CA 1.686 57.455 55.803 -0.057 0.000 0.862 37 Q CB -0.375 28.360 28.738 -0.004 0.000 0.905 37 Q HN 0.742 nan 8.270 nan 0.000 0.429 38 G N -0.013 108.792 108.800 0.009 0.000 2.408 38 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.217 38 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.217 38 G C 1.321 176.211 174.900 -0.016 0.000 1.150 38 G CA 0.331 45.440 45.100 0.015 0.000 0.776 38 G HN 0.259 nan 8.290 nan 0.000 0.542 39 Q N -0.311 119.494 119.800 0.009 0.000 2.119 39 Q HA 0.003 4.339 4.340 -0.007 0.000 0.201 39 Q C 2.543 178.460 176.000 -0.140 0.000 0.972 39 Q CA 0.654 56.447 55.803 -0.017 0.000 0.847 39 Q CB -0.481 28.323 28.738 0.110 0.000 0.903 39 Q HN 0.486 nan 8.270 nan 0.000 0.433 40 L N 1.489 122.626 121.223 -0.143 0.000 2.005 40 L HA -0.144 4.191 4.340 -0.007 0.000 0.207 40 L C 2.330 179.100 176.870 -0.166 0.000 1.072 40 L CA 1.956 56.658 54.840 -0.230 0.000 0.744 40 L CB -0.638 41.176 42.059 -0.408 0.000 0.895 40 L HN 0.059 nan 8.230 nan 0.000 0.433 41 K N -0.480 119.863 120.400 -0.095 0.000 2.044 41 K HA -0.222 4.094 4.320 -0.007 0.000 0.210 41 K C 2.120 178.676 176.600 -0.073 0.000 1.049 41 K CA 2.284 58.556 56.287 -0.025 0.000 0.927 41 K CB -0.351 32.156 32.500 0.012 0.000 0.713 41 K HN 0.451 nan 8.250 nan 0.000 0.443 42 L N 0.732 121.858 121.223 -0.162 0.000 2.056 42 L HA -0.187 4.148 4.340 -0.007 0.000 0.207 42 L C 2.556 179.278 176.870 -0.247 0.000 1.078 42 L CA 0.397 55.091 54.840 -0.243 0.000 0.749 42 L CB -0.436 41.336 42.059 -0.478 0.000 0.901 42 L HN 0.260 nan 8.230 nan 0.000 0.433 43 L N -0.033 121.005 121.223 -0.308 0.000 2.017 43 L HA -0.197 4.139 4.340 -0.007 0.000 0.208 43 L C 2.313 179.214 176.870 0.052 0.000 1.073 43 L CA 1.755 56.582 54.840 -0.022 0.000 0.745 43 L CB -0.524 41.509 42.059 -0.042 0.000 0.894 43 L HN 0.098 nan 8.230 nan 0.000 0.432 44 L N -0.720 120.500 121.223 -0.005 0.000 2.012 44 L HA -0.143 4.193 4.340 -0.007 0.000 0.210 44 L C 2.526 179.464 176.870 0.112 0.000 1.073 44 L CA 1.408 56.268 54.840 0.033 0.000 0.748 44 L CB -1.464 40.587 42.059 -0.012 0.000 0.891 44 L HN 0.465 nan 8.230 nan 0.000 0.431 45 G N -0.496 108.360 108.800 0.093 0.000 2.402 45 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.216 45 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.216 45 G C 1.434 176.522 174.900 0.314 0.000 1.162 45 G CA 0.512 45.712 45.100 0.167 0.000 0.777 45 G HN 0.417 nan 8.290 nan 0.000 0.539 46 E N -0.212 120.167 120.200 0.298 0.000 2.152 46 E HA 0.087 4.433 4.350 -0.007 0.000 0.192 46 E C 2.450 179.336 176.600 0.476 0.000 0.983 46 E CA 0.085 56.739 56.400 0.424 0.000 0.818 46 E CB -0.087 29.884 29.700 0.453 0.000 0.758 46 E HN 0.330 nan 8.360 nan 0.000 0.467 47 L N 0.102 121.567 121.223 0.403 0.000 2.056 47 L HA -0.144 4.192 4.340 -0.007 0.000 0.207 47 L C 2.304 179.405 176.870 0.385 0.000 1.078 47 L CA 0.836 55.911 54.840 0.392 0.000 0.749 47 L CB -0.191 41.997 42.059 0.215 0.000 0.901 47 L HN 0.160 nan 8.230 nan 0.000 0.433 48 F N 0.126 120.201 119.950 0.210 0.000 2.069 48 F HA -0.344 4.178 4.527 -0.008 0.000 0.298 48 F C 2.317 178.266 175.800 0.249 0.000 1.113 48 F CA 1.804 59.916 58.000 0.187 0.000 1.214 48 F CB -0.554 38.530 39.000 0.140 0.000 0.978 48 F HN 0.059 nan 8.300 nan 0.000 0.474 49 F N 0.545 120.612 119.950 0.195 0.000 2.046 49 F HA -0.221 4.302 4.527 -0.007 0.000 0.297 49 F C 1.913 177.710 175.800 -0.005 0.000 1.123 49 F CA 1.650 59.687 58.000 0.063 0.000 1.199 49 F CB -0.990 38.089 39.000 0.132 0.000 0.972 49 F HN -0.031 nan 8.300 nan 0.000 0.474 50 L N 0.272 121.432 121.223 -0.105 0.000 2.083 50 L HA -0.180 4.155 4.340 -0.007 0.000 0.209 50 L C 2.623 179.407 176.870 -0.143 0.000 1.083 50 L CA 1.827 56.476 54.840 -0.318 0.000 0.752 50 L CB -1.678 40.293 42.059 -0.146 0.000 0.899 50 L HN 0.172 nan 8.230 nan 0.000 0.433 51 S N -0.918 114.894 115.700 0.187 0.000 2.419 51 S HA -0.210 4.256 4.470 -0.007 0.000 0.233 51 S C 1.955 176.626 174.600 0.119 0.000 1.016 51 S CA 1.183 59.572 58.200 0.316 0.000 0.974 51 S CB -0.099 63.281 63.200 0.301 0.000 0.786 51 S HN 0.427 nan 8.310 nan 0.000 0.492 52 K N 1.374 121.699 120.400 -0.126 0.000 2.031 52 K HA 0.030 4.345 4.320 -0.007 0.000 0.205 52 K C 1.922 178.354 176.600 -0.281 0.000 1.049 52 K CA 0.938 57.102 56.287 -0.206 0.000 0.939 52 K CB -0.237 32.053 32.500 -0.349 0.000 0.717 52 K HN 0.280 nan 8.250 nan 0.000 0.438 53 L N 1.015 121.991 121.223 -0.413 0.000 2.083 53 L HA -0.198 4.138 4.340 -0.007 0.000 0.209 53 L C 2.883 179.638 176.870 -0.192 0.000 1.083 53 L CA 1.403 56.001 54.840 -0.404 0.000 0.752 53 L CB -0.634 41.112 42.059 -0.521 0.000 0.899 53 L HN 0.463 nan 8.230 nan 0.000 0.433 54 Q N 0.499 120.222 119.800 -0.129 0.000 2.050 54 Q HA -0.228 4.107 4.340 -0.007 0.000 0.202 54 Q C 2.419 178.414 176.000 -0.009 0.000 0.980 54 Q CA 1.533 57.300 55.803 -0.061 0.000 0.840 54 Q CB 0.048 28.816 28.738 0.050 0.000 0.898 54 Q HN 0.384 nan 8.270 nan 0.000 0.424 55 R N -0.738 119.831 120.500 0.116 0.000 2.091 55 R HA -0.138 4.198 4.340 -0.007 0.000 0.238 55 R C 1.782 178.189 176.300 0.179 0.000 1.136 55 R CA 1.598 57.812 56.100 0.191 0.000 0.959 55 R CB -0.223 30.272 30.300 0.325 0.000 0.856 55 R HN 0.558 nan 8.270 nan 0.000 0.437 56 H N -1.223 117.822 119.070 -0.041 0.000 2.547 56 H HA 0.093 4.645 4.556 -0.007 0.000 0.266 56 H C 0.962 176.254 175.328 -0.060 0.000 0.988 56 H CA 0.100 56.120 56.048 -0.046 0.000 1.147 56 H CB 0.490 30.220 29.762 -0.053 0.000 1.365 56 H HN 0.473 nan 8.280 nan 0.000 0.589 57 G N 2.317 111.142 108.800 0.042 0.000 2.198 57 G HA2 -0.287 3.668 3.960 -0.007 0.000 0.260 57 G HA3 -0.287 3.668 3.960 -0.007 0.000 0.260 57 G C 0.853 175.730 174.900 -0.039 0.000 1.025 57 G CA 0.712 45.800 45.100 -0.021 0.000 0.769 57 G HN 0.670 nan 8.290 nan 0.000 0.507 58 I N -3.284 117.253 120.570 -0.056 0.000 3.976 58 I HA 0.505 4.671 4.170 -0.007 0.000 0.337 58 I C 1.811 177.840 176.117 -0.145 0.000 1.359 58 I CA -0.324 60.925 61.300 -0.085 0.000 1.098 58 I CB -0.037 37.922 38.000 -0.067 0.000 1.027 58 I HN 0.116 nan 8.210 nan 0.000 0.394 59 L N 1.173 122.289 121.223 -0.179 0.000 2.130 59 L HA 0.304 4.640 4.340 -0.007 0.000 0.200 59 L C 0.862 177.610 176.870 -0.204 0.000 1.075 59 L CA 1.402 56.093 54.840 -0.248 0.000 0.768 59 L CB -0.361 41.505 42.059 -0.322 0.000 0.933 59 L HN 0.155 nan 8.230 nan 0.000 0.451 60 D N 0.169 120.480 120.400 -0.149 0.000 2.531 60 D HA 0.239 4.874 4.640 -0.007 0.000 0.239 60 D C 1.158 177.394 176.300 -0.106 0.000 1.144 60 D CA 1.387 55.318 54.000 -0.114 0.000 0.869 60 D CB 0.542 41.291 40.800 -0.086 0.000 1.160 60 D HN 0.589 nan 8.370 nan 0.000 0.484 61 G N 2.172 110.911 108.800 -0.102 0.000 2.176 61 G HA2 -0.177 3.778 3.960 -0.007 0.000 0.253 61 G HA3 -0.177 3.778 3.960 -0.007 0.000 0.253 61 G C 0.439 175.274 174.900 -0.108 0.000 0.979 61 G CA 0.464 45.509 45.100 -0.091 0.000 0.641 61 G HN 0.851 nan 8.290 nan 0.000 0.530 62 A N -0.452 122.281 122.820 -0.145 0.000 2.271 62 A HA 0.814 5.129 4.320 -0.007 0.000 0.288 62 A C 0.415 177.887 177.584 -0.186 0.000 1.094 62 A CA 0.702 52.645 52.037 -0.157 0.000 0.828 62 A CB 0.828 19.717 19.000 -0.184 0.000 1.091 62 A HN 0.689 nan 8.150 nan 0.000 0.493 63 T N 1.125 115.584 114.554 -0.158 0.000 2.770 63 T HA 0.440 4.786 4.350 -0.007 0.000 0.283 63 T C -0.522 174.072 174.700 -0.178 0.000 0.988 63 T CA -0.204 61.802 62.100 -0.156 0.000 0.957 63 T CB 0.917 69.737 68.868 -0.080 0.000 0.930 63 T HN 0.377 nan 8.240 nan 0.000 0.443 64 V N 5.007 124.749 119.914 -0.287 0.000 2.368 64 V HA 0.216 4.331 4.120 -0.007 0.000 0.266 64 V C 0.183 176.283 176.094 0.011 0.000 1.045 64 V CA -0.532 61.631 62.300 -0.229 0.000 0.899 64 V CB 1.001 32.473 31.823 -0.585 0.000 1.006 64 V HN 0.673 nan 8.190 nan 0.000 0.470 65 V N 6.689 126.644 119.914 0.068 0.000 2.334 65 V HA 0.259 4.375 4.120 -0.007 0.000 0.267 65 V C -0.550 175.685 176.094 0.234 0.000 1.040 65 V CA -0.571 61.816 62.300 0.144 0.000 0.866 65 V CB 0.736 32.615 31.823 0.094 0.000 1.019 65 V HN 0.712 nan 8.190 nan 0.000 0.468 66 Y N 6.449 126.855 120.300 0.176 0.000 2.369 66 Y HA 0.600 5.145 4.550 -0.009 0.000 0.337 66 Y C -0.116 175.896 175.900 0.187 0.000 0.961 66 Y CA -1.598 56.626 58.100 0.206 0.000 1.186 66 Y CB 1.058 39.682 38.460 0.275 0.000 1.139 66 Y HN 0.518 nan 8.280 nan 0.000 0.494 67 I N 4.844 125.700 120.570 0.476 0.000 2.359 67 I HA 0.436 4.602 4.170 -0.007 0.000 0.294 67 I C 0.781 177.135 176.117 0.397 0.000 0.987 67 I CA -0.512 61.001 61.300 0.355 0.000 1.225 67 I CB 1.544 39.689 38.000 0.241 0.000 1.366 67 I HN 0.869 nan 8.210 nan 0.000 0.466 68 G N 3.814 112.799 108.800 0.307 0.000 2.203 68 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.231 68 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.231 68 G C 0.607 175.669 174.900 0.270 0.000 1.058 68 G CA 0.329 45.588 45.100 0.265 0.000 0.781 68 G HN 0.760 nan 8.290 nan 0.000 0.496 69 S N -1.568 114.208 115.700 0.126 0.000 2.501 69 S HA 0.608 5.074 4.470 -0.007 0.000 0.220 69 S C 1.415 175.934 174.600 -0.136 0.000 0.997 69 S CA 1.132 59.200 58.200 -0.221 0.000 0.919 69 S CB 0.551 63.555 63.200 -0.327 0.000 0.778 69 S HN 1.923 nan 8.310 nan 0.000 0.523 70 A N 3.329 126.019 122.820 -0.217 0.000 2.363 70 A HA 0.563 4.879 4.320 -0.007 0.000 0.270 70 A C -0.584 176.939 177.584 -0.102 0.000 1.121 70 A CA -1.529 50.300 52.037 -0.346 0.000 0.800 70 A CB 0.341 19.006 19.000 -0.560 0.000 1.052 70 A HN 0.304 nan 8.150 nan 0.000 0.493 71 P HA -0.004 nan 4.420 nan 0.000 0.222 71 P C 1.004 178.304 177.300 0.001 0.000 1.153 71 P CA 1.313 64.383 63.100 -0.050 0.000 0.798 71 P CB 0.060 31.765 31.700 0.009 0.000 0.796 72 G N -0.318 108.485 108.800 0.005 0.000 2.160 72 G HA2 -0.299 3.657 3.960 -0.007 0.000 0.251 72 G HA3 -0.299 3.657 3.960 -0.007 0.000 0.251 72 G C 0.961 175.794 174.900 -0.112 0.000 1.008 72 G CA 0.769 45.818 45.100 -0.085 0.000 0.724 72 G HN 0.284 nan 8.290 nan 0.000 0.514 73 T N 0.666 115.228 114.554 0.014 0.000 2.624 73 T HA -0.268 4.078 4.350 -0.007 0.000 0.268 73 T C 2.123 176.908 174.700 0.143 0.000 1.041 73 T CA 2.100 64.236 62.100 0.060 0.000 1.159 73 T CB -0.457 68.441 68.868 0.050 0.000 0.863 73 T HN 0.925 nan 8.240 nan 0.000 0.434 74 H N 1.233 120.389 119.070 0.144 0.000 2.489 74 H HA 0.025 4.577 4.556 -0.008 0.000 0.293 74 H C 2.096 177.447 175.328 0.039 0.000 1.066 74 H CA 1.134 57.260 56.048 0.130 0.000 1.305 74 H CB -0.760 29.047 29.762 0.074 0.000 1.386 74 H HN 0.410 nan 8.280 nan 0.000 0.551 75 I N 0.800 120.921 120.570 -0.748 0.000 2.454 75 I HA -0.212 3.954 4.170 -0.007 0.000 0.254 75 I C 2.860 178.719 176.117 -0.430 0.000 1.156 75 I CA 1.104 62.057 61.300 -0.578 0.000 1.433 75 I CB -0.326 37.332 38.000 -0.571 0.000 1.082 75 I HN 0.141 nan 8.210 nan 0.000 0.432 76 R N 0.996 121.341 120.500 -0.257 0.000 2.081 76 R HA -0.244 4.091 4.340 -0.007 0.000 0.235 76 R C 2.327 178.440 176.300 -0.311 0.000 1.131 76 R CA 1.782 57.767 56.100 -0.192 0.000 0.960 76 R CB -1.075 29.297 30.300 0.119 0.000 0.856 76 R HN 0.379 nan 8.270 nan 0.000 0.436 77 Y N 0.366 120.248 120.300 -0.697 0.000 2.145 77 Y HA -0.161 4.384 4.550 -0.008 0.000 0.286 77 Y C 1.827 177.524 175.900 -0.337 0.000 1.145 77 Y CA 1.947 59.526 58.100 -0.869 0.000 1.148 77 Y CB -0.252 37.474 38.460 -1.224 0.000 0.981 77 Y HN 0.055 nan 8.280 nan 0.000 0.507 78 L N -0.032 121.192 121.223 0.002 0.000 1.989 78 L HA -0.278 4.058 4.340 -0.007 0.000 0.211 78 L C 2.847 179.822 176.870 0.176 0.000 1.071 78 L CA 1.793 56.748 54.840 0.193 0.000 0.749 78 L CB -0.660 41.559 42.059 0.267 0.000 0.890 78 L HN 0.207 nan 8.230 nan 0.000 0.431 79 R N 0.579 120.938 120.500 -0.235 0.000 2.080 79 R HA -0.207 4.129 4.340 -0.007 0.000 0.236 79 R C 1.750 178.079 176.300 0.048 0.000 1.137 79 R CA 2.283 58.259 56.100 -0.206 0.000 0.943 79 R CB -0.669 29.196 30.300 -0.724 0.000 0.846 79 R HN 0.364 nan 8.270 nan 0.000 0.431 80 D N -0.427 119.891 120.400 -0.136 0.000 2.104 80 D HA -0.190 4.445 4.640 -0.007 0.000 0.194 80 D C 1.870 178.142 176.300 -0.048 0.000 0.994 80 D CA 1.751 55.680 54.000 -0.118 0.000 0.830 80 D CB -0.713 39.934 40.800 -0.254 0.000 0.959 80 D HN 0.495 nan 8.370 nan 0.000 0.452 81 H N -0.346 118.547 119.070 -0.295 0.000 2.289 81 H HA -0.176 4.375 4.556 -0.008 0.000 0.296 81 H C 1.899 177.087 175.328 -0.233 0.000 1.091 81 H CA 1.871 57.712 56.048 -0.345 0.000 1.274 81 H CB -0.494 28.963 29.762 -0.508 0.000 1.364 81 H HN 0.072 nan 8.280 nan 0.000 0.490 82 F N -1.205 118.810 119.950 0.109 0.000 2.259 82 F HA -0.052 4.471 4.527 -0.007 0.000 0.298 82 F C 2.287 178.132 175.800 0.076 0.000 1.088 82 F CA 0.994 59.039 58.000 0.075 0.000 1.358 82 F CB -0.814 38.335 39.000 0.247 0.000 1.040 82 F HN 0.236 nan 8.300 nan 0.000 0.505 83 Y N 1.189 121.590 120.300 0.169 0.000 2.200 83 Y HA -0.216 4.330 4.550 -0.008 0.000 0.290 83 Y C 1.954 177.862 175.900 0.014 0.000 1.137 83 Y CA 1.967 60.130 58.100 0.105 0.000 1.163 83 Y CB -0.839 37.677 38.460 0.093 0.000 0.988 83 Y HN 0.049 nan 8.280 nan 0.000 0.518 84 N N -0.180 118.592 118.700 0.121 0.000 2.396 84 N HA -0.104 4.632 4.740 -0.007 0.000 0.180 84 N C 1.465 176.921 175.510 -0.090 0.000 1.028 84 N CA 0.809 53.866 53.050 0.011 0.000 0.893 84 N CB -0.109 38.391 38.487 0.022 0.000 0.967 84 N HN 0.350 nan 8.380 nan 0.000 0.440 85 L N -0.447 120.696 121.223 -0.134 0.000 2.492 85 L HA 0.102 4.438 4.340 -0.007 0.000 0.223 85 L C 1.281 178.097 176.870 -0.091 0.000 1.132 85 L CA 0.271 55.034 54.840 -0.129 0.000 0.850 85 L CB -0.045 41.907 42.059 -0.178 0.000 0.966 85 L HN 0.296 nan 8.230 nan 0.000 0.454 86 G N -0.197 108.535 108.800 -0.113 0.000 2.157 86 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.239 86 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.239 86 G C 0.190 175.040 174.900 -0.082 0.000 0.982 86 G CA -0.029 44.995 45.100 -0.126 0.000 0.650 86 G HN 0.076 nan 8.290 nan 0.000 0.527 87 V N 2.507 122.412 119.914 -0.015 0.000 2.583 87 V HA 0.414 4.530 4.120 -0.007 0.000 0.287 87 V C 0.893 176.992 176.094 0.008 0.000 1.051 87 V CA -0.589 61.720 62.300 0.016 0.000 1.010 87 V CB 1.450 33.341 31.823 0.114 0.000 0.988 87 V HN 0.236 nan 8.190 nan 0.000 0.478 88 I N 6.416 126.970 120.570 -0.025 0.000 2.297 88 I HA 0.475 4.640 4.170 -0.007 0.000 0.291 88 I C -0.048 176.046 176.117 -0.038 0.000 1.033 88 I CA 0.081 61.371 61.300 -0.018 0.000 1.253 88 I CB 0.434 38.412 38.000 -0.036 0.000 1.396 88 I HN 0.457 nan 8.210 nan 0.000 0.476 89 I N 6.175 126.741 120.570 -0.006 0.000 2.686 89 I HA 0.371 4.537 4.170 -0.007 0.000 0.295 89 I C -0.401 175.667 176.117 -0.082 0.000 1.114 89 I CA -0.894 60.321 61.300 -0.142 0.000 1.038 89 I CB 2.624 40.433 38.000 -0.319 0.000 1.238 89 I HN 0.362 nan 8.210 nan 0.000 0.420 90 K N 4.085 124.388 120.400 -0.162 0.000 2.244 90 K HA 0.482 4.797 4.320 -0.007 0.000 0.260 90 K C -1.801 174.731 176.600 -0.113 0.000 0.951 90 K CA -0.497 55.773 56.287 -0.028 0.000 0.826 90 K CB 1.554 34.046 32.500 -0.014 0.000 1.108 90 K HN 0.321 nan 8.250 nan 0.000 0.433 91 W N 3.517 124.839 121.300 0.036 0.000 2.520 91 W HA 0.465 5.120 4.660 -0.009 0.000 0.323 91 W C -0.176 176.356 176.519 0.021 0.000 1.062 91 W CA -0.662 56.708 57.345 0.041 0.000 1.215 91 W CB 1.215 30.697 29.460 0.037 0.000 1.340 91 W HN 0.280 nan 8.180 nan 0.000 0.516 92 M N 5.015 124.764 119.600 0.248 0.000 2.053 92 M HA 0.429 4.905 4.480 -0.007 0.000 0.297 92 M C -1.800 174.606 176.300 0.176 0.000 0.921 92 M CA -0.395 54.999 55.300 0.156 0.000 0.918 92 M CB 0.537 33.205 32.600 0.113 0.000 1.499 92 M HN 0.329 nan 8.290 nan 0.000 0.422 93 L N 6.806 128.074 121.223 0.074 0.000 2.262 93 L HA 0.561 4.896 4.340 -0.007 0.000 0.288 93 L C -0.882 176.027 176.870 0.064 0.000 1.035 93 L CA -0.516 54.335 54.840 0.018 0.000 0.820 93 L CB 0.819 42.699 42.059 -0.298 0.000 1.204 93 L HN 0.675 nan 8.230 nan 0.000 0.424 94 I N 3.064 123.747 120.570 0.189 0.000 2.389 94 I HA 0.497 4.663 4.170 -0.007 0.000 0.288 94 I C -0.695 175.509 176.117 0.145 0.000 0.999 94 I CA -0.172 61.233 61.300 0.174 0.000 1.129 94 I CB 1.789 39.913 38.000 0.206 0.000 1.288 94 I HN 0.552 nan 8.210 nan 0.000 0.444 95 D N 3.349 123.763 120.400 0.023 0.000 2.654 95 D HA 0.239 4.874 4.640 -0.007 0.000 0.231 95 D C 0.557 176.602 176.300 -0.425 0.000 1.239 95 D CA -0.414 53.507 54.000 -0.131 0.000 0.790 95 D CB 2.515 43.209 40.800 -0.177 0.000 1.480 95 D HN 0.565 nan 8.370 nan 0.000 0.442 96 G N 1.396 109.667 108.800 -0.883 0.000 2.511 96 G HA2 -0.039 3.916 3.960 -0.007 0.000 0.217 96 G HA3 -0.039 3.916 3.960 -0.007 0.000 0.217 96 G C 0.832 175.314 174.900 -0.696 0.000 1.133 96 G CA 0.334 44.511 45.100 -1.540 0.000 0.792 96 G HN 0.290 nan 8.290 nan 0.000 0.539 97 R N -0.396 119.873 120.500 -0.386 0.000 2.546 97 R HA 0.371 4.707 4.340 -0.007 0.000 0.266 97 R C -0.445 175.727 176.300 -0.213 0.000 1.086 97 R CA -0.619 55.408 56.100 -0.121 0.000 1.160 97 R CB 0.523 30.798 30.300 -0.041 0.000 1.138 97 R HN 0.310 nan 8.270 nan 0.000 0.567 98 H N 0.620 119.572 119.070 -0.197 0.000 2.487 98 H HA 0.138 4.689 4.556 -0.008 0.000 0.333 98 H C -0.277 174.918 175.328 -0.223 0.000 1.114 98 H CA -0.384 55.562 56.048 -0.170 0.000 1.310 98 H CB 1.105 30.826 29.762 -0.068 0.000 1.462 98 H HN 0.454 nan 8.280 nan 0.000 0.516 99 H N 0.100 119.167 119.070 -0.007 0.000 2.547 99 H HA -0.021 4.530 4.556 -0.008 0.000 0.362 99 H C 0.227 175.551 175.328 -0.007 0.000 1.181 99 H CA -0.325 55.703 56.048 -0.033 0.000 1.376 99 H CB 0.612 30.325 29.762 -0.082 0.000 1.488 99 H HN 0.550 nan 8.280 nan 0.000 0.583 100 D N 1.720 122.182 120.400 0.104 0.000 2.450 100 D HA -0.030 4.606 4.640 -0.007 0.000 0.247 100 D C -1.635 174.687 176.300 0.036 0.000 1.162 100 D CA -1.414 52.614 54.000 0.045 0.000 0.879 100 D CB 0.941 41.752 40.800 0.018 0.000 1.163 100 D HN 0.337 nan 8.370 nan 0.000 0.472 101 P HA -0.099 nan 4.420 nan 0.000 0.223 101 P C 1.344 178.636 177.300 -0.013 0.000 1.144 101 P CA 0.808 63.914 63.100 0.009 0.000 0.783 101 P CB -0.143 31.559 31.700 0.005 0.000 0.771 102 I N -4.978 115.580 120.570 -0.021 0.000 2.916 102 I HA -0.113 4.053 4.170 -0.007 0.000 0.267 102 I C 1.443 177.538 176.117 -0.037 0.000 1.263 102 I CA 1.283 62.566 61.300 -0.028 0.000 1.471 102 I CB -0.759 37.225 38.000 -0.027 0.000 1.089 102 I HN -0.101 nan 8.210 nan 0.000 0.468 103 L N 0.877 122.072 121.223 -0.047 0.000 2.509 103 L HA 0.185 4.520 4.340 -0.007 0.000 0.222 103 L C 0.780 177.598 176.870 -0.086 0.000 1.123 103 L CA 0.143 54.928 54.840 -0.092 0.000 0.856 103 L CB -0.548 41.437 42.059 -0.124 0.000 0.985 103 L HN 0.328 nan 8.230 nan 0.000 0.456 104 N N -0.213 118.455 118.700 -0.053 0.000 2.399 104 N HA 0.228 4.964 4.740 -0.007 0.000 0.250 104 N C 0.989 176.472 175.510 -0.045 0.000 1.272 104 N CA 0.424 53.449 53.050 -0.042 0.000 0.928 104 N CB 0.400 38.874 38.487 -0.020 0.000 1.158 104 N HN 0.111 nan 8.380 nan 0.000 0.463 105 G N 0.121 108.901 108.800 -0.034 0.000 2.179 105 G HA2 -0.265 3.690 3.960 -0.007 0.000 0.257 105 G HA3 -0.265 3.690 3.960 -0.007 0.000 0.257 105 G C -0.342 174.533 174.900 -0.042 0.000 1.010 105 G CA 0.089 45.170 45.100 -0.031 0.000 0.736 105 G HN 0.349 nan 8.290 nan 0.000 0.513 106 L N -0.772 120.422 121.223 -0.049 0.000 2.325 106 L HA 0.481 4.817 4.340 -0.007 0.000 0.281 106 L C 1.737 178.599 176.870 -0.015 0.000 1.004 106 L CA -1.174 53.631 54.840 -0.059 0.000 0.823 106 L CB 1.393 43.390 42.059 -0.104 0.000 1.236 106 L HN 0.042 nan 8.230 nan 0.000 0.415 107 R N 1.105 121.611 120.500 0.009 0.000 2.152 107 R HA -0.126 4.210 4.340 -0.007 0.000 0.232 107 R C 1.076 177.415 176.300 0.064 0.000 1.117 107 R CA 1.424 57.545 56.100 0.036 0.000 0.981 107 R CB -0.054 30.274 30.300 0.046 0.000 0.870 107 R HN 0.753 nan 8.270 nan 0.000 0.451 108 D N 0.371 120.827 120.400 0.093 0.000 2.355 108 D HA -0.052 4.583 4.640 -0.007 0.000 0.218 108 D C 0.578 176.998 176.300 0.201 0.000 1.004 108 D CA 0.235 54.333 54.000 0.164 0.000 0.880 108 D CB 0.185 41.138 40.800 0.256 0.000 0.911 108 D HN 0.081 nan 8.370 nan 0.000 0.528 109 V N 0.021 120.001 119.914 0.110 0.000 2.483 109 V HA 0.478 4.593 4.120 -0.007 0.000 0.297 109 V C -0.998 175.114 176.094 0.029 0.000 1.027 109 V CA -0.390 61.969 62.300 0.098 0.000 0.855 109 V CB 1.849 33.673 31.823 0.001 0.000 0.995 109 V HN -0.050 nan 8.190 nan 0.000 0.424 110 T N 8.561 123.141 114.554 0.044 0.000 2.749 110 T HA 0.580 4.925 4.350 -0.007 0.000 0.287 110 T C -0.237 174.432 174.700 -0.051 0.000 0.970 110 T CA -0.190 61.914 62.100 0.006 0.000 0.980 110 T CB 0.803 69.693 68.868 0.037 0.000 0.924 110 T HN 0.663 nan 8.240 nan 0.000 0.456 111 L N 3.683 124.845 121.223 -0.102 0.000 2.275 111 L HA 0.674 5.010 4.340 -0.007 0.000 0.288 111 L C -0.423 176.400 176.870 -0.077 0.000 1.046 111 L CA -0.996 53.726 54.840 -0.197 0.000 0.805 111 L CB 1.215 43.139 42.059 -0.226 0.000 1.193 111 L HN 0.304 nan 8.230 nan 0.000 0.426 112 V N 1.582 121.476 119.914 -0.033 0.000 2.540 112 V HA 0.354 4.469 4.120 -0.007 0.000 0.302 112 V C 0.016 176.079 176.094 -0.052 0.000 1.035 112 V CA -0.503 61.794 62.300 -0.006 0.000 0.873 112 V CB 2.040 33.902 31.823 0.065 0.000 0.992 112 V HN 0.738 nan 8.190 nan 0.000 0.428 113 T N 5.836 120.304 114.554 -0.144 0.000 3.029 113 T HA 0.568 4.913 4.350 -0.007 0.000 0.346 113 T C -0.223 174.303 174.700 -0.290 0.000 1.211 113 T CA -0.483 61.455 62.100 -0.270 0.000 1.009 113 T CB -0.244 68.416 68.868 -0.347 0.000 1.084 113 T HN 0.433 nan 8.240 nan 0.000 0.536 114 R N 1.724 122.009 120.500 -0.358 0.000 2.579 114 R HA 0.280 4.616 4.340 -0.007 0.000 0.260 114 R C -1.771 174.303 176.300 -0.377 0.000 1.103 114 R CA -0.778 55.073 56.100 -0.415 0.000 0.942 114 R CB 1.233 31.176 30.300 -0.595 0.000 1.251 114 R HN 0.393 nan 8.270 nan 0.000 0.450 115 F N 2.608 122.464 119.950 -0.158 0.000 2.424 115 F HA 0.204 4.728 4.527 -0.005 0.000 0.356 115 F C 1.228 176.965 175.800 -0.105 0.000 1.110 115 F CA -0.600 57.349 58.000 -0.085 0.000 1.161 115 F CB 0.974 39.941 39.000 -0.054 0.000 1.115 115 F HN 0.166 nan 8.300 nan 0.000 0.507 116 V N 1.260 121.267 119.914 0.157 0.000 2.881 116 V HA 0.608 4.724 4.120 -0.007 0.000 0.303 116 V C -0.483 175.718 176.094 0.178 0.000 1.070 116 V CA -0.520 61.895 62.300 0.192 0.000 1.074 116 V CB 1.316 33.329 31.823 0.316 0.000 1.012 116 V HN 0.743 nan 8.190 nan 0.000 0.482 117 D N 0.573 121.094 120.400 0.202 0.000 2.610 117 D HA 0.249 4.885 4.640 -0.007 0.000 0.271 117 D C 0.635 177.017 176.300 0.137 0.000 1.174 117 D CA -0.243 53.837 54.000 0.134 0.000 0.949 117 D CB 1.379 42.238 40.800 0.098 0.000 1.430 117 D HN 0.620 nan 8.370 nan 0.000 0.467 118 E N -0.307 119.944 120.200 0.084 0.000 2.097 118 E HA -0.313 4.033 4.350 -0.007 0.000 0.196 118 E C 1.388 178.023 176.600 0.060 0.000 1.000 118 E CA 1.527 57.963 56.400 0.060 0.000 0.804 118 E CB 0.138 29.860 29.700 0.036 0.000 0.740 118 E HN 0.567 nan 8.360 nan 0.000 0.454 119 E N -0.414 119.831 120.200 0.076 0.000 2.051 119 E HA -0.232 4.113 4.350 -0.007 0.000 0.192 119 E C 1.988 178.640 176.600 0.086 0.000 0.991 119 E CA 1.176 57.618 56.400 0.070 0.000 0.799 119 E CB -0.327 29.420 29.700 0.078 0.000 0.748 119 E HN 0.406 nan 8.360 nan 0.000 0.449 120 Y N 1.393 121.709 120.300 0.027 0.000 2.181 120 Y HA -0.177 4.366 4.550 -0.012 0.000 0.288 120 Y C 2.210 178.127 175.900 0.029 0.000 1.146 120 Y CA 1.476 59.594 58.100 0.031 0.000 1.164 120 Y CB -0.377 38.108 38.460 0.042 0.000 0.982 120 Y HN 0.019 nan 8.280 nan 0.000 0.515 121 L N -0.156 121.048 121.223 -0.030 0.000 2.042 121 L HA -0.280 4.055 4.340 -0.007 0.000 0.210 121 L C 2.581 179.379 176.870 -0.119 0.000 1.076 121 L CA 1.724 56.514 54.840 -0.083 0.000 0.749 121 L CB -0.504 41.562 42.059 0.011 0.000 0.893 121 L HN 0.192 nan 8.230 nan 0.000 0.432 122 R N -0.935 119.518 120.500 -0.078 0.000 2.092 122 R HA -0.137 4.199 4.340 -0.007 0.000 0.231 122 R C 2.510 178.749 176.300 -0.102 0.000 1.119 122 R CA 1.486 57.544 56.100 -0.070 0.000 0.970 122 R CB -0.662 29.615 30.300 -0.039 0.000 0.864 122 R HN 0.274 nan 8.270 nan 0.000 0.440 123 S N 1.792 117.406 115.700 -0.144 0.000 2.356 123 S HA -0.108 4.358 4.470 -0.007 0.000 0.223 123 S C 2.082 176.561 174.600 -0.203 0.000 1.032 123 S CA 1.401 59.506 58.200 -0.159 0.000 1.005 123 S CB -0.204 62.898 63.200 -0.164 0.000 0.867 123 S HN 0.472 nan 8.310 nan 0.000 0.449 124 I N -0.976 119.394 120.570 -0.333 0.000 2.928 124 I HA 0.114 4.280 4.170 -0.007 0.000 0.266 124 I C 2.084 178.127 176.117 -0.122 0.000 1.234 124 I CA 1.325 62.476 61.300 -0.249 0.000 1.483 124 I CB -0.287 37.518 38.000 -0.324 0.000 1.097 124 I HN 0.142 nan 8.210 nan 0.000 0.455 125 K N 2.252 122.588 120.400 -0.107 0.000 2.025 125 K HA -0.107 4.209 4.320 -0.007 0.000 0.207 125 K C 1.959 178.549 176.600 -0.016 0.000 1.049 125 K CA 1.768 58.026 56.287 -0.049 0.000 0.933 125 K CB -0.205 32.266 32.500 -0.048 0.000 0.714 125 K HN 0.350 nan 8.250 nan 0.000 0.438 126 K N 0.249 120.624 120.400 -0.042 0.000 2.063 126 K HA -0.161 4.155 4.320 -0.007 0.000 0.208 126 K C 2.408 179.015 176.600 0.012 0.000 1.048 126 K CA 1.738 58.007 56.287 -0.030 0.000 0.928 126 K CB -0.140 32.330 32.500 -0.052 0.000 0.713 126 K HN 0.260 nan 8.250 nan 0.000 0.442 127 Q N 0.308 120.100 119.800 -0.014 0.000 2.002 127 Q HA -0.176 4.160 4.340 -0.007 0.000 0.204 127 Q C 2.030 178.042 176.000 0.021 0.000 0.988 127 Q CA 1.266 57.068 55.803 -0.002 0.000 0.843 127 Q CB -0.105 28.615 28.738 -0.030 0.000 0.908 127 Q HN 0.143 nan 8.270 nan 0.000 0.420 128 L N 0.388 121.617 121.223 0.010 0.000 2.127 128 L HA -0.142 4.193 4.340 -0.007 0.000 0.211 128 L C 1.369 178.251 176.870 0.020 0.000 1.089 128 L CA 1.301 56.145 54.840 0.008 0.000 0.757 128 L CB -1.557 40.499 42.059 -0.006 0.000 0.899 128 L HN 0.372 nan 8.230 nan 0.000 0.434 129 H N 3.159 122.209 119.070 -0.034 0.000 3.173 129 H HA -0.062 4.490 4.556 -0.007 0.000 0.311 129 H C -1.562 173.752 175.328 -0.024 0.000 0.972 129 H CA -0.351 55.679 56.048 -0.029 0.000 1.384 129 H CB 0.891 30.636 29.762 -0.029 0.000 1.349 129 H HN 0.086 nan 8.280 nan 0.000 0.582 130 P HA 0.138 nan 4.420 nan 0.000 0.257 130 P C -0.688 176.464 177.300 -0.247 0.000 1.737 130 P CA -0.438 62.272 63.100 -0.650 0.000 1.130 130 P CB 0.079 31.304 31.700 -0.792 0.000 1.572 131 S N 1.282 116.893 115.700 -0.148 0.000 2.562 131 S HA 0.163 4.628 4.470 -0.007 0.000 0.281 131 S C 0.570 175.126 174.600 -0.074 0.000 1.333 131 S CA -0.321 57.821 58.200 -0.097 0.000 1.052 131 S CB 0.712 63.868 63.200 -0.073 0.000 0.884 131 S HN 0.047 nan 8.310 nan 0.000 0.506 132 K N 2.298 122.655 120.400 -0.071 0.000 2.368 132 K HA 0.288 4.604 4.320 -0.007 0.000 0.282 132 K C -0.196 176.369 176.600 -0.058 0.000 1.035 132 K CA 0.254 56.507 56.287 -0.057 0.000 0.973 132 K CB 0.260 32.724 32.500 -0.060 0.000 0.957 132 K HN 0.536 nan 8.250 nan 0.000 0.474 133 I N 4.335 124.882 120.570 -0.039 0.000 2.412 133 I HA 0.368 4.533 4.170 -0.007 0.000 0.296 133 I C 0.180 176.289 176.117 -0.014 0.000 0.987 133 I CA -0.791 60.489 61.300 -0.033 0.000 1.180 133 I CB 1.240 39.228 38.000 -0.019 0.000 1.340 133 I HN 0.296 nan 8.210 nan 0.000 0.455 134 I N 6.513 127.070 120.570 -0.021 0.000 2.410 134 I HA 0.295 4.460 4.170 -0.007 0.000 0.286 134 I C -0.800 175.356 176.117 0.066 0.000 1.009 134 I CA -0.662 60.655 61.300 0.028 0.000 1.111 134 I CB 1.982 39.951 38.000 -0.052 0.000 1.262 134 I HN 0.349 nan 8.210 nan 0.000 0.443 135 L N 8.550 129.840 121.223 0.112 0.000 2.289 135 L HA 0.624 4.960 4.340 -0.007 0.000 0.285 135 L C -0.920 175.978 176.870 0.046 0.000 1.049 135 L CA 0.090 54.978 54.840 0.079 0.000 0.804 135 L CB 0.953 43.048 42.059 0.059 0.000 1.195 135 L HN 0.416 nan 8.230 nan 0.000 0.428 136 I N 4.147 124.697 120.570 -0.033 0.000 2.447 136 I HA 0.372 4.538 4.170 -0.007 0.000 0.287 136 I C -0.604 175.378 176.117 -0.225 0.000 1.023 136 I CA -0.390 60.768 61.300 -0.238 0.000 1.083 136 I CB 1.991 39.686 38.000 -0.508 0.000 1.245 136 I HN 0.613 nan 8.210 nan 0.000 0.434 137 S N 3.701 119.317 115.700 -0.141 0.000 2.519 137 S HA 0.397 4.863 4.470 -0.007 0.000 0.309 137 S C -0.570 174.063 174.600 0.055 0.000 1.100 137 S CA -0.395 57.813 58.200 0.013 0.000 1.059 137 S CB 1.210 64.448 63.200 0.064 0.000 1.008 137 S HN 0.670 nan 8.310 nan 0.000 0.478 138 D N 3.498 124.008 120.400 0.183 0.000 2.740 138 D HA 0.154 4.790 4.640 -0.007 0.000 0.301 138 D C 0.249 176.669 176.300 0.199 0.000 1.408 138 D CA -0.246 53.883 54.000 0.216 0.000 0.808 138 D CB 0.621 41.626 40.800 0.340 0.000 1.128 138 D HN 0.487 nan 8.370 nan 0.000 0.465 139 V N -0.623 119.393 119.914 0.170 0.000 2.673 139 V HA 0.724 4.839 4.120 -0.007 0.000 0.303 139 V C 0.152 176.296 176.094 0.083 0.000 1.046 139 V CA -0.358 62.023 62.300 0.135 0.000 1.126 139 V CB 0.755 32.650 31.823 0.119 0.000 0.934 139 V HN 0.227 nan 8.190 nan 0.000 0.487 140 A N 4.065 126.923 122.820 0.063 0.000 2.547 140 A HA 0.844 5.160 4.320 -0.007 0.000 0.297 140 A C -0.177 177.405 177.584 -0.002 0.000 1.056 140 A CA -0.133 51.914 52.037 0.017 0.000 0.688 140 A CB 1.716 20.738 19.000 0.036 0.000 1.282 140 A HN 1.631 nan 8.150 nan 0.000 0.400 149 S N -1.684 113.965 115.700 -0.085 0.000 2.713 149 S HA 0.406 4.871 4.470 -0.007 0.000 0.277 149 S C 0.841 175.354 174.600 -0.145 0.000 1.168 149 S CA 0.268 58.422 58.200 -0.076 0.000 0.994 149 S CB 0.797 63.956 63.200 -0.068 0.000 1.054 149 S HN 0.413 nan 8.310 nan 0.000 0.555 150 T N 1.237 115.707 114.554 -0.139 0.000 2.788 150 T HA -0.021 4.324 4.350 -0.007 0.000 0.268 150 T C 2.117 176.663 174.700 -0.257 0.000 1.044 150 T CA 1.515 63.485 62.100 -0.216 0.000 1.139 150 T CB -0.921 67.835 68.868 -0.186 0.000 0.867 150 T HN 0.768 nan 8.240 nan 0.000 0.454 151 A N 1.943 124.646 122.820 -0.195 0.000 1.902 151 A HA -0.163 4.153 4.320 -0.007 0.000 0.217 151 A C 2.122 179.575 177.584 -0.218 0.000 1.181 151 A CA 1.776 53.698 52.037 -0.191 0.000 0.623 151 A CB -0.643 18.277 19.000 -0.133 0.000 0.818 151 A HN 0.346 nan 8.150 nan 0.000 0.443 152 D N 0.166 120.444 120.400 -0.203 0.000 2.097 152 D HA -0.131 4.505 4.640 -0.007 0.000 0.195 152 D C 2.013 178.115 176.300 -0.329 0.000 0.989 152 D CA 1.173 55.042 54.000 -0.218 0.000 0.827 152 D CB -0.428 40.267 40.800 -0.174 0.000 0.966 152 D HN 0.452 nan 8.370 nan 0.000 0.456 153 L N 0.403 121.381 121.223 -0.408 0.000 2.012 153 L HA -0.174 4.162 4.340 -0.007 0.000 0.210 153 L C 2.644 178.973 176.870 -0.902 0.000 1.073 153 L CA 0.825 55.244 54.840 -0.701 0.000 0.748 153 L CB -0.519 41.204 42.059 -0.560 0.000 0.891 153 L HN 0.058 nan 8.230 nan 0.000 0.431 154 L N -1.072 119.789 121.223 -0.603 0.000 2.079 154 L HA -0.230 4.105 4.340 -0.007 0.000 0.210 154 L C 2.830 179.497 176.870 -0.338 0.000 1.081 154 L CA 1.256 55.784 54.840 -0.520 0.000 0.752 154 L CB -0.633 41.153 42.059 -0.455 0.000 0.896 154 L HN 0.251 nan 8.230 nan 0.000 0.433 155 S N 0.157 115.679 115.700 -0.297 0.000 2.355 155 S HA -0.173 4.293 4.470 -0.007 0.000 0.222 155 S C 1.673 176.165 174.600 -0.181 0.000 1.031 155 S CA 1.791 59.874 58.200 -0.194 0.000 0.993 155 S CB -0.296 62.800 63.200 -0.172 0.000 0.859 155 S HN 0.509 nan 8.310 nan 0.000 0.453 156 N N -0.632 117.897 118.700 -0.284 0.000 2.084 156 N HA -0.118 4.618 4.740 -0.007 0.000 0.190 156 N C 1.501 176.968 175.510 -0.073 0.000 1.030 156 N CA 1.694 54.614 53.050 -0.215 0.000 0.849 156 N CB -0.316 37.974 38.487 -0.328 0.000 1.012 156 N HN 0.389 nan 8.380 nan 0.000 0.423 157 Y N 1.113 121.380 120.300 -0.056 0.000 2.224 157 Y HA -0.031 4.514 4.550 -0.008 0.000 0.289 157 Y C 2.428 178.319 175.900 -0.014 0.000 1.146 157 Y CA 0.337 58.422 58.100 -0.024 0.000 1.182 157 Y CB -1.026 37.399 38.460 -0.058 0.000 0.983 157 Y HN 0.088 nan 8.280 nan 0.000 0.524 158 A N -0.385 122.484 122.820 0.082 0.000 1.930 158 A HA -0.114 4.201 4.320 -0.007 0.000 0.217 158 A C 2.248 179.860 177.584 0.048 0.000 1.175 158 A CA 1.330 53.399 52.037 0.053 0.000 0.627 158 A CB -0.934 18.065 19.000 -0.002 0.000 0.815 158 A HN 0.374 nan 8.150 nan 0.000 0.443 159 L N -0.177 121.068 121.223 0.036 0.000 2.109 159 L HA -0.136 4.199 4.340 -0.007 0.000 0.207 159 L C 2.414 179.324 176.870 0.067 0.000 1.086 159 L CA 2.006 56.872 54.840 0.043 0.000 0.760 159 L CB -0.649 41.430 42.059 0.033 0.000 0.910 159 L HN 0.479 nan 8.230 nan 0.000 0.437 160 Q N -0.727 119.130 119.800 0.095 0.000 2.124 160 Q HA -0.185 4.150 4.340 -0.007 0.000 0.202 160 Q C 1.831 177.873 176.000 0.070 0.000 0.977 160 Q CA 1.591 57.454 55.803 0.100 0.000 0.850 160 Q CB -0.194 28.633 28.738 0.147 0.000 0.901 160 Q HN 0.547 nan 8.270 nan 0.000 0.429 161 N N -0.021 118.723 118.700 0.073 0.000 2.244 161 N HA -0.100 4.635 4.740 -0.007 0.000 0.183 161 N C 1.744 177.267 175.510 0.023 0.000 1.016 161 N CA 0.758 53.838 53.050 0.049 0.000 0.866 161 N CB -0.225 38.301 38.487 0.065 0.000 0.980 161 N HN 0.019 nan 8.380 nan 0.000 0.430 162 V N 1.246 121.177 119.914 0.029 0.000 2.427 162 V HA -0.165 3.951 4.120 -0.007 0.000 0.248 162 V C 2.193 178.293 176.094 0.010 0.000 1.051 162 V CA 1.246 63.556 62.300 0.017 0.000 1.048 162 V CB -0.428 31.411 31.823 0.026 0.000 0.666 162 V HN 0.278 nan 8.190 nan 0.000 0.456 163 M N -0.747 118.867 119.600 0.023 0.000 2.108 163 M HA -0.183 4.293 4.480 -0.007 0.000 0.261 163 M C 2.140 178.427 176.300 -0.022 0.000 1.066 163 M CA 2.099 57.410 55.300 0.019 0.000 1.107 163 M CB -0.484 32.142 32.600 0.043 0.000 1.356 163 M HN 0.260 nan 8.290 nan 0.000 0.406 164 I N -0.234 120.310 120.570 -0.044 0.000 2.252 164 I HA -0.244 3.922 4.170 -0.007 0.000 0.245 164 I C 2.626 178.657 176.117 -0.142 0.000 1.102 164 I CA 1.474 62.696 61.300 -0.130 0.000 1.385 164 I CB -0.455 37.453 38.000 -0.154 0.000 1.064 164 I HN 0.345 nan 8.210 nan 0.000 0.414 165 S N 1.080 116.729 115.700 -0.085 0.000 2.383 165 S HA -0.089 4.377 4.470 -0.007 0.000 0.227 165 S C 1.954 176.516 174.600 -0.062 0.000 1.026 165 S CA 0.927 59.083 58.200 -0.073 0.000 0.981 165 S CB -0.672 62.502 63.200 -0.043 0.000 0.818 165 S HN 0.384 nan 8.310 nan 0.000 0.472 166 I N 0.509 121.050 120.570 -0.047 0.000 2.296 166 I HA -0.031 4.135 4.170 -0.007 0.000 0.242 166 I C 2.084 178.173 176.117 -0.046 0.000 1.087 166 I CA 0.648 61.924 61.300 -0.040 0.000 1.393 166 I CB -0.288 37.697 38.000 -0.026 0.000 1.093 166 I HN 0.229 nan 8.210 nan 0.000 0.421 167 L N 0.292 121.486 121.223 -0.048 0.000 2.141 167 L HA -0.082 4.253 4.340 -0.007 0.000 0.209 167 L C 1.041 177.874 176.870 -0.063 0.000 1.094 167 L CA 1.094 55.906 54.840 -0.046 0.000 0.763 167 L CB -1.392 40.647 42.059 -0.034 0.000 0.908 167 L HN 0.421 nan 8.230 nan 0.000 0.437 168 N N 0.113 118.749 118.700 -0.105 0.000 2.696 168 N HA -0.128 4.607 4.740 -0.007 0.000 0.256 168 N C -2.155 173.281 175.510 -0.124 0.000 1.031 168 N CA -0.109 52.858 53.050 -0.139 0.000 0.730 168 N CB -0.213 38.225 38.487 -0.081 0.000 0.894 168 N HN 0.210 nan 8.380 nan 0.000 0.544 169 P HA 0.035 nan 4.420 nan 0.000 0.272 169 P C 1.157 178.480 177.300 0.038 0.000 1.240 169 P CA -0.201 62.871 63.100 -0.047 0.000 0.791 169 P CB 0.911 32.607 31.700 -0.007 0.000 0.978 170 V N -2.736 117.244 119.914 0.109 0.000 3.235 170 V HA 0.465 4.581 4.120 -0.007 0.000 0.259 170 V C 0.679 176.940 176.094 0.278 0.000 1.133 170 V CA 1.016 63.413 62.300 0.162 0.000 1.128 170 V CB -0.969 30.888 31.823 0.057 0.000 0.757 170 V HN 0.787 nan 8.190 nan 0.000 0.469 171 A N 0.012 123.029 122.820 0.329 0.000 2.597 171 A HA 0.812 5.128 4.320 -0.007 0.000 0.292 171 A C -0.519 177.332 177.584 0.446 0.000 1.057 171 A CA 0.143 52.393 52.037 0.355 0.000 0.674 171 A CB 1.265 20.375 19.000 0.184 0.000 1.278 171 A HN 1.278 nan 8.150 nan 0.000 0.416 172 S N -0.389 115.569 115.700 0.429 0.000 2.550 172 S HA 0.828 5.293 4.470 -0.007 0.000 0.270 172 S C -0.810 173.667 174.600 -0.205 0.000 1.145 172 S CA -0.128 58.202 58.200 0.216 0.000 0.852 172 S CB 1.600 64.944 63.200 0.240 0.000 1.119 172 S HN 1.989 nan 8.310 nan 0.000 0.465 173 S N 1.555 116.988 115.700 -0.446 0.000 2.659 173 S HA 0.687 5.152 4.470 -0.007 0.000 0.312 173 S C -1.109 173.338 174.600 -0.254 0.000 1.114 173 S CA -0.720 57.104 58.200 -0.627 0.000 1.063 173 S CB -0.198 62.381 63.200 -1.036 0.000 0.996 173 S HN 0.680 nan 8.310 nan 0.000 0.478 174 L N 3.868 125.013 121.223 -0.130 0.000 2.342 174 L HA 0.586 4.921 4.340 -0.007 0.000 0.271 174 L C 0.096 176.999 176.870 0.055 0.000 1.008 174 L CA -1.030 53.800 54.840 -0.016 0.000 0.818 174 L CB 1.816 43.883 42.059 0.014 0.000 1.296 174 L HN 0.538 nan 8.230 nan 0.000 0.427 175 K N 2.607 123.077 120.400 0.116 0.000 2.368 175 K HA 0.098 4.414 4.320 -0.007 0.000 0.282 175 K C -1.335 175.440 176.600 0.292 0.000 1.035 175 K CA -0.155 56.236 56.287 0.173 0.000 0.973 175 K CB 0.825 33.435 32.500 0.182 0.000 0.957 175 K HN 0.665 nan 8.250 nan 0.000 0.474 176 W N 6.862 128.153 121.300 -0.016 0.000 2.934 176 W HA 0.284 4.938 4.660 -0.010 0.000 0.333 176 W C -1.772 174.669 176.519 -0.131 0.000 1.035 176 W CA -0.850 56.410 57.345 -0.142 0.000 1.256 176 W CB 1.060 30.388 29.460 -0.220 0.000 1.306 176 W HN 0.558 nan 8.180 nan 0.000 0.430 177 R N 5.761 125.944 120.500 -0.527 0.000 2.483 177 R HA 0.322 4.658 4.340 -0.007 0.000 0.303 177 R C -0.803 174.883 176.300 -1.022 0.000 0.987 177 R CA -0.345 55.290 56.100 -0.775 0.000 0.881 177 R CB 1.494 31.611 30.300 -0.304 0.000 1.177 177 R HN 0.545 nan 8.270 nan 0.000 0.451 178 C N 6.508 124.899 119.300 -1.514 0.000 2.648 178 C HA 0.281 4.736 4.460 -0.007 0.000 0.419 178 C C -1.836 172.907 174.990 -0.413 0.000 1.352 178 C CA -1.209 57.241 59.018 -0.947 0.000 1.816 178 C CB -0.079 27.082 27.740 -0.964 0.000 2.598 178 C HN 0.604 nan 8.230 nan 0.000 0.598 179 P HA 0.112 nan 4.420 nan 0.000 0.269 179 P C -0.738 176.461 177.300 -0.169 0.000 1.217 179 P CA 0.138 63.080 63.100 -0.264 0.000 0.783 179 P CB 0.205 31.872 31.700 -0.056 0.000 0.898 180 F N 2.133 122.151 119.950 0.113 0.000 2.495 180 F HA 0.136 4.660 4.527 -0.005 0.000 0.365 180 F C -0.750 175.172 175.800 0.204 0.000 1.090 180 F CA -1.889 56.154 58.000 0.072 0.000 1.235 180 F CB -0.754 38.230 39.000 -0.026 0.000 1.119 180 F HN 0.350 nan 8.300 nan 0.000 0.562 181 P HA -0.227 nan 4.420 nan 0.000 0.216 181 P C 0.865 178.300 177.300 0.225 0.000 1.150 181 P CA 1.850 65.064 63.100 0.190 0.000 0.843 181 P CB 0.008 31.727 31.700 0.032 0.000 0.787 182 D N -0.425 120.092 120.400 0.196 0.000 2.348 182 D HA -0.150 4.486 4.640 -0.007 0.000 0.216 182 D C 0.951 177.365 176.300 0.190 0.000 0.970 182 D CA 0.677 54.771 54.000 0.156 0.000 0.889 182 D CB -0.498 40.359 40.800 0.095 0.000 0.912 182 D HN 0.339 nan 8.370 nan 0.000 0.524 183 Q N -0.344 119.612 119.800 0.261 0.000 2.182 183 Q HA 0.117 4.452 4.340 -0.007 0.000 0.305 183 Q C -0.545 175.597 176.000 0.237 0.000 0.880 183 Q CA -0.535 55.394 55.803 0.210 0.000 1.131 183 Q CB 0.564 29.422 28.738 0.200 0.000 1.237 183 Q HN 0.301 nan 8.270 nan 0.000 0.447 184 W N 0.649 121.991 121.300 0.071 0.000 2.190 184 W HA 0.140 4.801 4.660 0.001 0.000 0.330 184 W C -0.007 176.551 176.519 0.064 0.000 1.299 184 W CA 0.461 57.852 57.345 0.077 0.000 1.215 184 W CB 0.632 30.141 29.460 0.082 0.000 1.147 184 W HN 0.285 nan 8.180 nan 0.000 0.563 185 I N 2.594 122.888 120.570 -0.459 0.000 3.570 185 I HA 0.022 4.188 4.170 -0.007 0.000 0.270 185 I C -0.180 175.775 176.117 -0.271 0.000 1.162 185 I CA 0.588 61.727 61.300 -0.268 0.000 1.413 185 I CB 0.518 38.360 38.000 -0.263 0.000 1.437 185 I HN 0.259 nan 8.210 nan 0.000 0.457 186 K N 0.325 120.395 120.400 -0.549 0.000 2.625 186 K HA 0.278 4.594 4.320 -0.007 0.000 0.284 186 K C -1.942 174.638 176.600 -0.034 0.000 0.984 186 K CA -0.863 55.337 56.287 -0.145 0.000 0.865 186 K CB 1.363 33.852 32.500 -0.017 0.000 1.468 186 K HN -0.296 nan 8.250 nan 0.000 0.407 187 D N 1.415 122.028 120.400 0.355 0.000 2.382 187 D HA 0.398 5.034 4.640 -0.007 0.000 0.240 187 D C -0.207 176.295 176.300 0.337 0.000 1.146 187 D CA 0.495 54.742 54.000 0.412 0.000 0.897 187 D CB 0.213 41.172 40.800 0.264 0.000 1.197 187 D HN 0.436 nan 8.370 nan 0.000 0.432 188 F N -1.292 118.715 119.950 0.096 0.000 2.745 188 F HA 0.583 5.107 4.527 -0.005 0.000 0.316 188 F C -1.571 174.226 175.800 -0.005 0.000 1.155 188 F CA -1.388 56.678 58.000 0.110 0.000 0.937 188 F CB 0.690 39.739 39.000 0.082 0.000 1.361 188 F HN 0.078 nan 8.300 nan 0.000 0.472 189 Y N 1.889 122.246 120.300 0.094 0.000 2.446 189 Y HA 0.770 5.315 4.550 -0.009 0.000 0.338 189 Y C 0.202 176.083 175.900 -0.031 0.000 1.055 189 Y CA -1.417 56.656 58.100 -0.046 0.000 1.101 189 Y CB 1.888 40.346 38.460 -0.003 0.000 1.221 189 Y HN 0.733 nan 8.280 nan 0.000 0.460 190 I N -0.345 120.179 120.570 -0.075 0.000 2.934 190 I HA 0.746 4.912 4.170 -0.007 0.000 0.306 190 I C -3.082 172.967 176.117 -0.113 0.000 1.110 190 I CA -3.109 58.067 61.300 -0.206 0.000 1.019 190 I CB 2.514 40.091 38.000 -0.705 0.000 1.227 190 I HN 0.250 nan 8.210 nan 0.000 0.434 191 P HA 0.064 nan 4.420 nan 0.000 0.271 191 P C -0.940 176.345 177.300 -0.024 0.000 1.218 191 P CA 0.149 63.262 63.100 0.022 0.000 0.780 191 P CB 0.270 32.024 31.700 0.090 0.000 0.901 192 H N 1.671 120.722 119.070 -0.032 0.000 2.732 192 H HA 0.448 4.999 4.556 -0.008 0.000 0.351 192 H C 0.137 175.423 175.328 -0.070 0.000 1.090 192 H CA 0.807 56.824 56.048 -0.051 0.000 1.431 192 H CB 0.078 29.825 29.762 -0.024 0.000 1.447 192 H HN 0.633 nan 8.280 nan 0.000 0.582 193 G N 3.481 111.887 108.800 -0.657 0.000 2.328 193 G HA2 -0.006 3.950 3.960 -0.007 0.000 0.295 193 G HA3 -0.006 3.950 3.960 -0.007 0.000 0.295 193 G C -1.529 173.196 174.900 -0.290 0.000 1.413 193 G CA -1.139 43.718 45.100 -0.406 0.000 0.817 193 G HN 0.652 nan 8.290 nan 0.000 0.546 194 N N 0.203 118.824 118.700 -0.132 0.000 2.520 194 N HA 0.397 5.133 4.740 -0.007 0.000 0.273 194 N C -0.245 175.385 175.510 0.201 0.000 1.155 194 N CA 0.042 53.078 53.050 -0.024 0.000 0.967 194 N CB 0.958 39.397 38.487 -0.080 0.000 1.092 194 N HN 0.367 nan 8.380 nan 0.000 0.457 195 K N 2.074 122.679 120.400 0.342 0.000 2.229 195 K HA 0.159 4.475 4.320 -0.007 0.000 0.247 195 K C -0.328 176.554 176.600 0.469 0.000 1.117 195 K CA -0.219 56.306 56.287 0.397 0.000 1.036 195 K CB 0.473 33.237 32.500 0.440 0.000 1.654 195 K HN 0.450 nan 8.250 nan 0.000 0.405 196 M N 3.912 123.744 119.600 0.386 0.000 2.269 196 M HA 0.007 4.482 4.480 -0.007 0.000 0.350 196 M C -0.725 175.627 176.300 0.087 0.000 1.429 196 M CA -0.166 55.229 55.300 0.158 0.000 1.063 196 M CB 0.300 33.013 32.600 0.188 0.000 1.841 196 M HN 0.287 nan 8.290 nan 0.000 0.455 197 L N 5.391 126.623 121.223 0.014 0.000 2.436 197 L HA 0.222 4.557 4.340 -0.007 0.000 0.265 197 L C -0.082 176.820 176.870 0.053 0.000 1.168 197 L CA 0.504 55.407 54.840 0.105 0.000 0.815 197 L CB 1.276 43.428 42.059 0.155 0.000 1.109 197 L HN 0.626 nan 8.230 nan 0.000 0.462 198 Q N 4.617 124.444 119.800 0.045 0.000 2.381 198 Q HA 0.377 4.712 4.340 -0.007 0.000 0.263 198 Q C -2.244 173.681 176.000 -0.125 0.000 1.030 198 Q CA -1.837 53.923 55.803 -0.072 0.000 0.772 198 Q CB 1.662 30.388 28.738 -0.019 0.000 1.232 198 Q HN 0.392 nan 8.270 nan 0.000 0.476 199 P HA 0.045 nan 4.420 nan 0.000 0.272 199 P C -0.363 176.854 177.300 -0.138 0.000 1.223 199 P CA -0.033 62.843 63.100 -0.372 0.000 0.784 199 P CB 0.417 31.748 31.700 -0.614 0.000 0.923 200 F N -2.872 117.015 119.950 -0.106 0.000 2.988 200 F HA -0.239 4.284 4.527 -0.008 0.000 0.287 200 F C 1.038 176.799 175.800 -0.065 0.000 0.781 200 F CA 0.707 58.651 58.000 -0.093 0.000 1.221 200 F CB -2.413 36.512 39.000 -0.125 0.000 1.392 200 F HN 0.406 nan 8.300 nan 0.000 0.425 201 A N -0.568 122.271 122.820 0.031 0.000 2.313 201 A HA 0.643 4.958 4.320 -0.007 0.000 0.261 201 A C -1.868 175.727 177.584 0.019 0.000 1.090 201 A CA -1.190 50.864 52.037 0.028 0.000 0.807 201 A CB -0.001 19.007 19.000 0.013 0.000 1.055 201 A HN -0.001 nan 8.150 nan 0.000 0.492 202 P HA 0.081 nan 4.420 nan 0.000 0.267 202 P C 0.845 178.128 177.300 -0.028 0.000 1.200 202 P CA 0.261 63.378 63.100 0.028 0.000 0.772 202 P CB 0.518 32.254 31.700 0.060 0.000 0.855 203 S N 0.898 116.556 115.700 -0.070 0.000 2.393 203 S HA -0.239 4.227 4.470 -0.007 0.000 0.234 203 S C 0.882 175.135 174.600 -0.579 0.000 1.064 203 S CA 1.852 59.885 58.200 -0.280 0.000 1.088 203 S CB -0.882 62.187 63.200 -0.219 0.000 0.939 203 S HN 0.550 nan 8.310 nan 0.000 0.448 204 Y N 0.606 120.948 120.300 0.071 0.000 2.696 204 Y HA 0.457 5.002 4.550 -0.008 0.000 0.260 204 Y C 0.773 176.764 175.900 0.151 0.000 1.165 204 Y CA -0.712 57.463 58.100 0.124 0.000 1.189 204 Y CB 0.130 38.700 38.460 0.183 0.000 1.180 204 Y HN 0.059 nan 8.280 nan 0.000 0.538 205 S N 0.723 116.508 115.700 0.140 0.000 2.564 205 S HA 0.455 4.921 4.470 -0.007 0.000 0.278 205 S C 1.079 175.750 174.600 0.117 0.000 1.333 205 S CA 0.226 58.504 58.200 0.130 0.000 1.048 205 S CB 0.886 64.130 63.200 0.073 0.000 0.900 205 S HN 0.433 nan 8.310 nan 0.000 0.505 206 A N 3.637 126.518 122.820 0.101 0.000 2.500 206 A HA 0.316 4.632 4.320 -0.007 0.000 0.267 206 A C 0.486 178.013 177.584 -0.095 0.000 1.290 206 A CA -0.382 51.684 52.037 0.048 0.000 0.928 206 A CB -0.146 18.893 19.000 0.066 0.000 1.066 206 A HN 0.847 nan 8.150 nan 0.000 0.516 207 E N 1.301 121.463 120.200 -0.062 0.000 2.331 207 E HA 0.471 4.817 4.350 -0.007 0.000 0.272 207 E C 0.005 176.576 176.600 -0.049 0.000 1.036 207 E CA -0.313 56.025 56.400 -0.103 0.000 0.864 207 E CB 0.476 30.157 29.700 -0.031 0.000 1.035 207 E HN 0.585 nan 8.360 nan 0.000 0.408 208 M N 1.987 121.551 119.600 -0.059 0.000 2.846 208 M HA 0.637 5.113 4.480 -0.007 0.000 0.282 208 M C -1.173 175.186 176.300 0.098 0.000 1.266 208 M CA -1.111 54.218 55.300 0.048 0.000 0.766 208 M CB 1.631 34.295 32.600 0.108 0.000 1.739 208 M HN 0.138 nan 8.290 nan 0.000 0.442 209 R N 1.156 121.735 120.500 0.130 0.000 2.476 209 R HA 0.630 4.965 4.340 -0.007 0.000 0.305 209 R C -1.666 174.710 176.300 0.127 0.000 0.965 209 R CA -0.484 55.679 56.100 0.105 0.000 0.867 209 R CB 1.543 31.876 30.300 0.054 0.000 1.176 209 R HN 0.663 nan 8.270 nan 0.000 0.447 210 L N 4.990 126.267 121.223 0.090 0.000 2.283 210 L HA 0.410 4.746 4.340 -0.007 0.000 0.287 210 L C -1.105 175.734 176.870 -0.051 0.000 1.073 210 L CA 0.169 55.026 54.840 0.029 0.000 0.822 210 L CB 0.318 42.340 42.059 -0.061 0.000 1.186 210 L HN 0.542 nan 8.230 nan 0.000 0.436 211 L N 4.956 126.175 121.223 -0.007 0.000 2.280 211 L HA 0.538 4.874 4.340 -0.007 0.000 0.287 211 L C -0.111 176.750 176.870 -0.015 0.000 1.023 211 L CA -0.264 54.566 54.840 -0.016 0.000 0.819 211 L CB 1.048 43.208 42.059 0.168 0.000 1.212 211 L HN 0.584 nan 8.230 nan 0.000 0.420 212 S N 4.221 119.895 115.700 -0.043 0.000 2.542 212 S HA 0.704 5.169 4.470 -0.007 0.000 0.293 212 S C -0.437 174.002 174.600 -0.268 0.000 1.089 212 S CA -0.583 57.485 58.200 -0.220 0.000 0.961 212 S CB 2.460 65.436 63.200 -0.373 0.000 1.062 212 S HN 0.380 nan 8.310 nan 0.000 0.483 213 I N 2.586 122.930 120.570 -0.378 0.000 2.447 213 I HA 0.356 4.521 4.170 -0.007 0.000 0.287 213 I C -1.470 174.417 176.117 -0.383 0.000 1.023 213 I CA -0.698 60.457 61.300 -0.242 0.000 1.083 213 I CB 1.326 39.276 38.000 -0.084 0.000 1.245 213 I HN 0.602 nan 8.210 nan 0.000 0.434 214 Y N 3.801 124.132 120.300 0.050 0.000 2.320 214 Y HA 0.421 4.967 4.550 -0.006 0.000 0.334 214 Y C 0.488 176.408 175.900 0.032 0.000 1.055 214 Y CA -0.453 57.672 58.100 0.042 0.000 1.143 214 Y CB 1.577 40.057 38.460 0.034 0.000 1.193 214 Y HN 0.364 nan 8.280 nan 0.000 0.477 215 T N 2.795 117.440 114.554 0.153 0.000 2.840 215 T HA 0.604 4.950 4.350 -0.007 0.000 0.287 215 T C 0.310 175.062 174.700 0.087 0.000 0.991 215 T CA -0.297 61.859 62.100 0.095 0.000 0.964 215 T CB 1.163 70.064 68.868 0.055 0.000 0.954 215 T HN 1.134 nan 8.240 nan 0.000 0.438 216 G N 2.999 111.839 108.800 0.067 0.000 2.645 216 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.239 216 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.239 216 G C 0.353 175.284 174.900 0.052 0.000 1.331 216 G CA -0.019 45.110 45.100 0.049 0.000 0.890 216 G HN 0.722 nan 8.290 nan 0.000 0.572 217 E N 0.733 120.954 120.200 0.034 0.000 2.489 217 E HA 0.035 4.381 4.350 -0.007 0.000 0.193 217 E C 0.777 177.396 176.600 0.031 0.000 1.057 217 E CA -0.267 56.147 56.400 0.023 0.000 0.866 217 E CB -0.007 29.699 29.700 0.010 0.000 0.916 217 E HN 0.353 nan 8.360 nan 0.000 0.500 218 N N 1.378 120.109 118.700 0.052 0.000 2.518 218 N HA 0.116 4.852 4.740 -0.007 0.000 0.266 218 N C -0.505 175.070 175.510 0.107 0.000 1.196 218 N CA 0.575 53.661 53.050 0.061 0.000 0.947 218 N CB 0.957 39.474 38.487 0.050 0.000 1.098 218 N HN 0.065 nan 8.380 nan 0.000 0.450 219 M N 2.275 121.927 119.600 0.086 0.000 2.090 219 M HA 0.207 4.683 4.480 -0.007 0.000 0.277 219 M C -1.031 175.325 176.300 0.093 0.000 0.935 219 M CA -0.586 54.788 55.300 0.123 0.000 0.966 219 M CB 1.437 34.071 32.600 0.056 0.000 1.635 219 M HN 0.363 nan 8.290 nan 0.000 0.446 220 R N 4.852 125.423 120.500 0.118 0.000 2.255 220 R HA 0.729 5.065 4.340 -0.007 0.000 0.326 220 R C -1.765 174.610 176.300 0.124 0.000 0.986 220 R CA -0.309 55.835 56.100 0.074 0.000 0.847 220 R CB 0.925 31.223 30.300 -0.004 0.000 1.111 220 R HN 0.757 nan 8.270 nan 0.000 0.452 221 L N 2.373 123.667 121.223 0.118 0.000 2.313 221 L HA 0.622 4.958 4.340 -0.007 0.000 0.268 221 L C -0.169 176.836 176.870 0.224 0.000 1.010 221 L CA -0.941 54.005 54.840 0.176 0.000 0.814 221 L CB 2.371 44.544 42.059 0.191 0.000 1.304 221 L HN 0.758 nan 8.230 nan 0.000 0.441 222 T N -1.939 112.720 114.554 0.176 0.000 2.916 222 T HA 0.434 4.779 4.350 -0.007 0.000 0.298 222 T C -0.618 173.903 174.700 -0.298 0.000 1.031 222 T CA -0.906 61.212 62.100 0.030 0.000 0.993 222 T CB 1.863 70.736 68.868 0.008 0.000 1.045 222 T HN 0.561 nan 8.240 nan 0.000 0.454 223 R N 1.486 121.635 120.500 -0.584 0.000 2.491 223 R HA 0.556 4.892 4.340 -0.007 0.000 0.283 223 R C -0.881 175.096 176.300 -0.538 0.000 1.072 223 R CA -0.510 54.975 56.100 -1.025 0.000 1.048 223 R CB 0.730 30.536 30.300 -0.824 0.000 0.983 223 R HN 0.603 nan 8.270 nan 0.000 0.450 224 V N 5.076 124.649 119.914 -0.570 0.000 2.483 224 V HA 0.437 4.553 4.120 -0.007 0.000 0.297 224 V C -0.392 175.643 176.094 -0.097 0.000 1.027 224 V CA -0.160 61.935 62.300 -0.342 0.000 0.855 224 V CB 1.767 33.303 31.823 -0.478 0.000 0.995 224 V HN 1.058 nan 8.190 nan 0.000 0.424 225 T N 2.525 117.030 114.554 -0.082 0.000 2.919 225 T HA 0.401 4.746 4.350 -0.007 0.000 0.282 225 T C 0.973 175.224 174.700 -0.750 0.000 1.020 225 T CA -0.018 61.997 62.100 -0.143 0.000 0.994 225 T CB 1.605 70.386 68.868 -0.146 0.000 1.180 225 T HN 0.706 nan 8.240 nan 0.000 0.566 226 K N 0.189 119.874 120.400 -1.192 0.000 2.097 226 K HA -0.130 4.185 4.320 -0.007 0.000 0.206 226 K C 2.301 178.530 176.600 -0.617 0.000 1.049 226 K CA 1.817 57.252 56.287 -1.419 0.000 0.933 226 K CB -0.547 31.283 32.500 -1.117 0.000 0.717 226 K HN 0.679 nan 8.250 nan 0.000 0.442 227 S N 0.685 116.158 115.700 -0.379 0.000 2.382 227 S HA -0.157 4.308 4.470 -0.007 0.000 0.228 227 S C 1.480 175.982 174.600 -0.162 0.000 1.027 227 S CA 1.346 59.421 58.200 -0.208 0.000 0.991 227 S CB -0.300 62.815 63.200 -0.143 0.000 0.823 227 S HN 0.309 nan 8.310 nan 0.000 0.469 228 D N 2.452 122.747 120.400 -0.175 0.000 2.117 228 D HA 0.024 4.659 4.640 -0.007 0.000 0.197 228 D C 2.330 178.650 176.300 0.034 0.000 0.987 228 D CA 1.462 55.418 54.000 -0.074 0.000 0.829 228 D CB -0.656 40.131 40.800 -0.021 0.000 0.961 228 D HN 0.558 nan 8.370 nan 0.000 0.460 229 A N 0.765 123.547 122.820 -0.063 0.000 1.940 229 A HA -0.144 4.171 4.320 -0.007 0.000 0.219 229 A C 2.545 180.172 177.584 0.072 0.000 1.176 229 A CA 1.189 53.255 52.037 0.049 0.000 0.631 229 A CB -0.678 18.243 19.000 -0.132 0.000 0.814 229 A HN 0.153 nan 8.150 nan 0.000 0.446 230 V N 0.969 120.871 119.914 -0.020 0.000 2.427 230 V HA -0.250 3.865 4.120 -0.007 0.000 0.248 230 V C 2.461 178.592 176.094 0.060 0.000 1.051 230 V CA 2.038 64.347 62.300 0.015 0.000 1.048 230 V CB -0.950 30.855 31.823 -0.029 0.000 0.666 230 V HN 0.764 nan 8.190 nan 0.000 0.456 231 N N -0.571 118.151 118.700 0.037 0.000 2.084 231 N HA -0.211 4.525 4.740 -0.007 0.000 0.190 231 N C 2.015 177.620 175.510 0.158 0.000 1.030 231 N CA 1.684 54.762 53.050 0.048 0.000 0.849 231 N CB -0.166 38.304 38.487 -0.027 0.000 1.012 231 N HN 0.474 nan 8.380 nan 0.000 0.423 232 Y N 1.672 122.054 120.300 0.136 0.000 2.097 232 Y HA -0.180 4.366 4.550 -0.006 0.000 0.282 232 Y C 2.685 178.682 175.900 0.163 0.000 1.152 232 Y CA 1.740 59.899 58.100 0.099 0.000 1.136 232 Y CB -0.660 37.708 38.460 -0.153 0.000 0.975 232 Y HN 0.238 nan 8.280 nan 0.000 0.498 233 E N 0.265 120.635 120.200 0.284 0.000 2.085 233 E HA -0.252 4.094 4.350 -0.007 0.000 0.194 233 E C 1.928 178.699 176.600 0.284 0.000 0.994 233 E CA 1.685 58.214 56.400 0.216 0.000 0.801 233 E CB -0.033 29.730 29.700 0.106 0.000 0.743 233 E HN 0.437 nan 8.360 nan 0.000 0.453 234 K N -0.101 120.447 120.400 0.246 0.000 2.076 234 K HA -0.045 4.271 4.320 -0.007 0.000 0.204 234 K C 2.257 179.023 176.600 0.278 0.000 1.051 234 K CA 0.666 57.106 56.287 0.256 0.000 0.949 234 K CB 0.074 32.664 32.500 0.149 0.000 0.726 234 K HN -0.032 nan 8.250 nan 0.000 0.443 235 K N 0.582 121.123 120.400 0.236 0.000 2.002 235 K HA -0.033 4.283 4.320 -0.007 0.000 0.209 235 K C 2.068 178.809 176.600 0.235 0.000 1.048 235 K CA 1.145 57.529 56.287 0.163 0.000 0.930 235 K CB -0.141 32.376 32.500 0.029 0.000 0.714 235 K HN 0.133 nan 8.250 nan 0.000 0.438 236 M N -0.268 119.539 119.600 0.345 0.000 2.159 236 M HA -0.153 4.323 4.480 -0.007 0.000 0.263 236 M C 2.171 178.625 176.300 0.256 0.000 1.063 236 M CA 1.298 56.770 55.300 0.285 0.000 1.110 236 M CB -0.963 31.822 32.600 0.309 0.000 1.374 236 M HN 0.094 nan 8.290 nan 0.000 0.411 237 Y N -0.029 120.423 120.300 0.254 0.000 2.242 237 Y HA -0.276 4.269 4.550 -0.008 0.000 0.291 237 Y C 2.516 178.531 175.900 0.192 0.000 1.137 237 Y CA 1.486 59.757 58.100 0.285 0.000 1.181 237 Y CB -0.549 38.118 38.460 0.346 0.000 0.989 237 Y HN 0.261 nan 8.280 nan 0.000 0.527 238 Y N -0.110 120.213 120.300 0.038 0.000 2.163 238 Y HA -0.210 4.336 4.550 -0.008 0.000 0.288 238 Y C 2.211 178.022 175.900 -0.148 0.000 1.136 238 Y CA 1.794 59.851 58.100 -0.072 0.000 1.147 238 Y CB -0.872 37.567 38.460 -0.034 0.000 0.987 238 Y HN 0.201 nan 8.280 nan 0.000 0.509 239 L N 1.095 122.097 121.223 -0.370 0.000 2.042 239 L HA -0.233 4.103 4.340 -0.007 0.000 0.210 239 L C 1.902 178.535 176.870 -0.396 0.000 1.076 239 L CA 2.204 56.783 54.840 -0.435 0.000 0.749 239 L CB -0.973 40.958 42.059 -0.214 0.000 0.893 239 L HN 0.222 nan 8.230 nan 0.000 0.432 240 N N -0.208 118.315 118.700 -0.295 0.000 2.135 240 N HA -0.179 4.556 4.740 -0.007 0.000 0.186 240 N C 1.863 177.123 175.510 -0.418 0.000 1.027 240 N CA 1.375 54.213 53.050 -0.352 0.000 0.849 240 N CB -0.265 38.043 38.487 -0.299 0.000 1.002 240 N HN 0.263 nan 8.380 nan 0.000 0.425 241 K N 0.788 120.942 120.400 -0.410 0.000 2.031 241 K HA 0.078 4.393 4.320 -0.007 0.000 0.205 241 K C 1.683 178.115 176.600 -0.281 0.000 1.049 241 K CA 0.914 57.011 56.287 -0.318 0.000 0.939 241 K CB -0.081 32.072 32.500 -0.578 0.000 0.717 241 K HN 0.005 nan 8.250 nan 0.000 0.438 242 I N -0.209 120.130 120.570 -0.386 0.000 2.594 242 I HA -0.073 4.092 4.170 -0.007 0.000 0.237 242 I C 2.222 178.100 176.117 -0.399 0.000 1.071 242 I CA 0.626 61.714 61.300 -0.352 0.000 1.427 242 I CB -1.176 36.594 38.000 -0.384 0.000 1.218 242 I HN -0.098 nan 8.210 nan 0.000 0.444 243 V N 1.744 121.310 119.914 -0.579 0.000 2.255 243 V HA -0.255 3.860 4.120 -0.007 0.000 0.247 243 V C 2.570 178.230 176.094 -0.724 0.000 1.051 243 V CA 1.878 63.808 62.300 -0.618 0.000 1.018 243 V CB -0.973 30.477 31.823 -0.621 0.000 0.641 243 V HN 0.369 nan 8.190 nan 0.000 0.445 244 R N 0.468 120.612 120.500 -0.592 0.000 2.285 244 R HA -0.044 4.291 4.340 -0.007 0.000 0.213 244 R C 1.605 177.793 176.300 -0.187 0.000 1.068 244 R CA 0.791 56.670 56.100 -0.368 0.000 1.004 244 R CB -0.345 29.817 30.300 -0.230 0.000 0.873 244 R HN 0.544 nan 8.270 nan 0.000 0.467 245 N N 0.602 119.176 118.700 -0.211 0.000 2.398 245 N HA -0.008 4.728 4.740 -0.007 0.000 0.188 245 N C -0.316 175.149 175.510 -0.074 0.000 1.122 245 N CA 0.477 53.459 53.050 -0.114 0.000 0.866 245 N CB 0.422 38.842 38.487 -0.111 0.000 0.970 245 N HN 0.031 nan 8.380 nan 0.000 0.462 246 K N 0.867 121.211 120.400 -0.092 0.000 2.144 246 K HA 0.300 4.616 4.320 -0.007 0.000 0.270 246 K C -0.165 176.447 176.600 0.020 0.000 1.005 246 K CA -0.501 55.755 56.287 -0.051 0.000 0.932 246 K CB 1.949 34.392 32.500 -0.095 0.000 1.021 246 K HN -0.299 nan 8.250 nan 0.000 0.462 247 V N 2.921 122.835 119.914 0.001 0.000 2.311 247 V HA 0.108 4.224 4.120 -0.007 0.000 0.275 247 V C -0.099 175.975 176.094 -0.034 0.000 1.022 247 V CA -0.943 61.368 62.300 0.017 0.000 0.830 247 V CB 1.431 33.263 31.823 0.016 0.000 1.012 247 V HN 0.387 nan 8.190 nan 0.000 0.452 248 V N 6.744 126.612 119.914 -0.078 0.000 2.341 248 V HA 0.012 4.127 4.120 -0.007 0.000 0.248 248 V C 1.469 177.507 176.094 -0.093 0.000 1.107 248 V CA 0.351 62.517 62.300 -0.223 0.000 1.069 248 V CB 0.708 32.132 31.823 -0.664 0.000 1.177 248 V HN 0.852 nan 8.190 nan 0.000 0.492 249 V N 2.098 121.972 119.914 -0.066 0.000 2.759 249 V HA -0.136 3.980 4.120 -0.007 0.000 0.256 249 V C 1.786 177.872 176.094 -0.014 0.000 1.080 249 V CA 1.787 64.071 62.300 -0.026 0.000 1.101 249 V CB -0.764 31.044 31.823 -0.026 0.000 0.698 249 V HN 0.909 nan 8.190 nan 0.000 0.477 250 N N -0.409 118.271 118.700 -0.033 0.000 2.370 250 N HA 0.008 4.744 4.740 -0.007 0.000 0.198 250 N C 0.105 175.660 175.510 0.076 0.000 1.156 250 N CA -0.258 52.793 53.050 0.002 0.000 0.839 250 N CB -0.192 38.287 38.487 -0.014 0.000 0.989 250 N HN 0.562 nan 8.380 nan 0.000 0.468 251 F N 2.311 122.184 119.950 -0.128 0.000 2.390 251 F HA 0.275 4.798 4.527 -0.007 0.000 0.361 251 F C -0.299 175.498 175.800 -0.005 0.000 1.124 251 F CA -2.124 55.828 58.000 -0.080 0.000 1.149 251 F CB 0.587 39.502 39.000 -0.142 0.000 1.160 251 F HN -0.143 nan 8.300 nan 0.000 0.501 252 D N 5.930 126.243 120.400 -0.145 0.000 2.435 252 D HA 0.165 4.800 4.640 -0.007 0.000 0.230 252 D C -1.612 174.455 176.300 -0.388 0.000 1.215 252 D CA 0.636 54.515 54.000 -0.201 0.000 0.947 252 D CB -0.495 40.263 40.800 -0.070 0.000 1.048 252 D HN 0.472 nan 8.370 nan 0.000 0.512 253 Y N 2.997 122.898 120.300 -0.664 0.000 2.573 253 Y HA 0.233 4.779 4.550 -0.007 0.000 0.328 253 Y C -2.032 173.631 175.900 -0.395 0.000 1.170 253 Y CA -1.580 56.118 58.100 -0.669 0.000 1.078 253 Y CB 1.639 39.256 38.460 -1.405 0.000 1.341 253 Y HN 0.098 nan 8.280 nan 0.000 0.459 254 P HA -0.130 nan 4.420 nan 0.000 0.220 254 P C -0.356 176.784 177.300 -0.267 0.000 1.144 254 P CA 1.378 64.234 63.100 -0.407 0.000 0.800 254 P CB 0.395 31.805 31.700 -0.482 0.000 0.772 255 N N -0.010 118.598 118.700 -0.153 0.000 2.461 255 N HA 0.119 4.855 4.740 -0.007 0.000 0.284 255 N C 0.165 175.792 175.510 0.195 0.000 1.049 255 N CA -0.211 52.767 53.050 -0.119 0.000 0.889 255 N CB 1.509 39.622 38.487 -0.623 0.000 1.365 255 N HN -0.107 nan 8.380 nan 0.000 0.499 256 Q N 0.720 120.614 119.800 0.156 0.000 2.319 256 Q HA 0.117 4.452 4.340 -0.007 0.000 0.202 256 Q C -0.496 175.668 176.000 0.274 0.000 0.896 256 Q CA -0.023 55.964 55.803 0.306 0.000 0.942 256 Q CB 0.542 29.370 28.738 0.150 0.000 1.083 256 Q HN 0.509 nan 8.270 nan 0.000 0.510 257 E N 0.030 120.394 120.200 0.274 0.000 2.442 257 E HA -0.133 4.213 4.350 -0.007 0.000 0.262 257 E C 0.152 176.938 176.600 0.310 0.000 1.004 257 E CA 0.097 56.673 56.400 0.293 0.000 0.928 257 E CB 0.300 30.253 29.700 0.422 0.000 0.937 257 E HN 0.150 nan 8.360 nan 0.000 0.446 258 Y N 3.185 123.533 120.300 0.081 0.000 2.139 258 Y HA -0.350 4.196 4.550 -0.008 0.000 0.282 258 Y C 1.453 177.384 175.900 0.051 0.000 1.179 258 Y CA 2.337 60.460 58.100 0.038 0.000 1.161 258 Y CB 0.096 38.532 38.460 -0.040 0.000 0.970 258 Y HN 0.628 nan 8.280 nan 0.000 0.511 259 D N -1.012 119.378 120.400 -0.016 0.000 2.149 259 D HA -0.213 4.423 4.640 -0.007 0.000 0.198 259 D C 1.860 177.921 176.300 -0.399 0.000 0.990 259 D CA 1.687 55.427 54.000 -0.434 0.000 0.839 259 D CB -0.475 39.736 40.800 -0.981 0.000 0.948 259 D HN 0.498 nan 8.370 nan 0.000 0.460 260 Y N -0.889 119.422 120.300 0.019 0.000 2.314 260 Y HA -0.068 4.478 4.550 -0.007 0.000 0.293 260 Y C 2.040 178.007 175.900 0.111 0.000 1.129 260 Y CA 0.418 58.670 58.100 0.254 0.000 1.201 260 Y CB -0.354 38.371 38.460 0.442 0.000 0.999 260 Y HN -0.047 nan 8.280 nan 0.000 0.541 261 F N -0.024 119.795 119.950 -0.219 0.000 2.146 261 F HA -0.194 4.328 4.527 -0.007 0.000 0.298 261 F C 2.602 178.100 175.800 -0.503 0.000 1.096 261 F CA 1.979 59.426 58.000 -0.920 0.000 1.275 261 F CB -0.843 37.543 39.000 -1.023 0.000 1.008 261 F HN 0.181 nan 8.300 nan 0.000 0.480 262 H N -0.572 118.090 119.070 -0.679 0.000 2.357 262 H HA -0.199 4.353 4.556 -0.008 0.000 0.301 262 H C 2.422 177.560 175.328 -0.317 0.000 1.082 262 H CA 1.476 57.124 56.048 -0.666 0.000 1.342 262 H CB -0.128 29.238 29.762 -0.660 0.000 1.389 262 H HN 0.407 nan 8.280 nan 0.000 0.511 263 M N 0.023 119.547 119.600 -0.126 0.000 2.159 263 M HA -0.243 4.233 4.480 -0.007 0.000 0.263 263 M C 2.043 178.368 176.300 0.041 0.000 1.063 263 M CA 1.718 56.997 55.300 -0.035 0.000 1.110 263 M CB -0.311 32.380 32.600 0.151 0.000 1.374 263 M HN 0.388 nan 8.290 nan 0.000 0.411 264 Y N 0.617 120.877 120.300 -0.067 0.000 2.128 264 Y HA -0.289 4.257 4.550 -0.008 0.000 0.284 264 Y C 1.581 177.429 175.900 -0.086 0.000 1.154 264 Y CA 2.234 60.288 58.100 -0.077 0.000 1.149 264 Y CB -0.564 37.874 38.460 -0.037 0.000 0.976 264 Y HN 0.237 nan 8.280 nan 0.000 0.505 265 F N -0.498 119.408 119.950 -0.073 0.000 2.333 265 F HA -0.225 4.297 4.527 -0.008 0.000 0.300 265 F C 2.201 177.961 175.800 -0.065 0.000 1.083 265 F CA 1.335 59.272 58.000 -0.105 0.000 1.395 265 F CB -0.577 38.295 39.000 -0.213 0.000 1.056 265 F HN 0.156 nan 8.300 nan 0.000 0.529 266 M N -1.149 118.474 119.600 0.039 0.000 2.216 266 M HA -0.091 4.385 4.480 -0.007 0.000 0.264 266 M C 2.146 178.531 176.300 0.141 0.000 1.080 266 M CA 1.252 56.596 55.300 0.074 0.000 1.153 266 M CB -0.495 32.016 32.600 -0.149 0.000 1.356 266 M HN 0.061 nan 8.290 nan 0.000 0.432 267 L N 0.408 121.622 121.223 -0.014 0.000 2.201 267 L HA -0.159 4.177 4.340 -0.007 0.000 0.212 267 L C 2.551 179.319 176.870 -0.170 0.000 1.105 267 L CA 1.074 55.869 54.840 -0.075 0.000 0.775 267 L CB -0.699 41.297 42.059 -0.106 0.000 0.913 267 L HN 0.390 nan 8.230 nan 0.000 0.440 268 R N -0.116 120.212 120.500 -0.287 0.000 2.241 268 R HA -0.106 4.230 4.340 -0.007 0.000 0.224 268 R C 1.764 177.938 176.300 -0.211 0.000 1.101 268 R CA 1.518 57.413 56.100 -0.341 0.000 0.995 268 R CB -0.983 29.021 30.300 -0.492 0.000 0.870 268 R HN 0.357 nan 8.270 nan 0.000 0.463 269 T N -2.230 112.257 114.554 -0.111 0.000 3.107 269 T HA 0.215 4.560 4.350 -0.007 0.000 0.249 269 T C 0.625 175.177 174.700 -0.247 0.000 1.096 269 T CA -0.401 61.620 62.100 -0.132 0.000 1.012 269 T CB 0.173 69.042 68.868 0.001 0.000 0.977 269 T HN -0.015 nan 8.240 nan 0.000 0.527 270 V N 2.179 121.993 119.914 -0.167 0.000 2.583 270 V HA 0.332 4.447 4.120 -0.007 0.000 0.287 270 V C -0.409 175.593 176.094 -0.153 0.000 1.051 270 V CA -1.066 61.178 62.300 -0.093 0.000 1.010 270 V CB 0.089 31.898 31.823 -0.022 0.000 0.988 270 V HN 0.388 nan 8.190 nan 0.000 0.478 271 Y N 2.316 122.732 120.300 0.193 0.000 2.304 271 Y HA 0.505 5.051 4.550 -0.008 0.000 0.328 271 Y C 0.517 176.542 175.900 0.208 0.000 1.123 271 Y CA -0.198 58.004 58.100 0.169 0.000 1.218 271 Y CB 1.195 39.735 38.460 0.134 0.000 1.207 271 Y HN 0.572 nan 8.280 nan 0.000 0.495 272 C N 2.217 121.712 119.300 0.325 0.000 2.889 272 C HA 0.268 4.723 4.460 -0.007 0.000 0.307 272 C C 1.253 176.343 174.990 0.167 0.000 1.251 272 C CA -0.968 58.223 59.018 0.288 0.000 1.593 272 C CB 1.940 29.937 27.740 0.429 0.000 2.104 272 C HN 0.883 nan 8.230 nan 0.000 0.476 273 N N 0.698 119.447 118.700 0.082 0.000 2.207 273 N HA -0.024 4.711 4.740 -0.007 0.000 0.182 273 N C 0.523 175.995 175.510 -0.062 0.000 1.020 273 N CA 0.758 53.811 53.050 0.006 0.000 0.858 273 N CB -0.006 38.470 38.487 -0.018 0.000 0.991 273 N HN 0.624 nan 8.380 nan 0.000 0.427 274 K N 1.242 121.558 120.400 -0.140 0.000 2.401 274 K HA 0.060 4.375 4.320 -0.007 0.000 0.278 274 K C -0.614 175.685 176.600 -0.503 0.000 1.018 274 K CA 0.340 56.384 56.287 -0.405 0.000 0.981 274 K CB 0.525 32.621 32.500 -0.673 0.000 0.933 274 K HN -0.112 nan 8.250 nan 0.000 0.477 275 T N 4.466 118.716 114.554 -0.508 0.000 2.799 275 T HA 0.384 4.730 4.350 -0.007 0.000 0.286 275 T C -0.824 173.556 174.700 -0.534 0.000 0.973 275 T CA -0.294 61.602 62.100 -0.340 0.000 1.035 275 T CB 0.173 68.943 68.868 -0.164 0.000 0.932 275 T HN 0.298 nan 8.240 nan 0.000 0.469 276 F N 3.444 123.361 119.950 -0.055 0.000 2.508 276 F HA 0.391 4.914 4.527 -0.007 0.000 0.325 276 F C -0.848 174.942 175.800 -0.017 0.000 1.090 276 F CA -2.143 55.831 58.000 -0.044 0.000 0.945 276 F CB 1.323 40.299 39.000 -0.039 0.000 1.156 276 F HN 0.395 nan 8.300 nan 0.000 0.463 277 P HA -0.010 nan 4.420 nan 0.000 0.220 277 P C 0.013 177.376 177.300 0.104 0.000 1.152 277 P CA 0.945 64.104 63.100 0.098 0.000 0.812 277 P CB 0.202 31.946 31.700 0.075 0.000 0.792 278 T N -5.232 109.402 114.554 0.133 0.000 2.903 278 T HA 0.354 4.699 4.350 -0.007 0.000 0.299 278 T C 0.862 175.607 174.700 0.076 0.000 1.093 278 T CA -0.435 61.725 62.100 0.100 0.000 1.002 278 T CB 1.470 70.397 68.868 0.097 0.000 1.127 278 T HN -0.280 nan 8.240 nan 0.000 0.488 279 T N 0.942 115.523 114.554 0.045 0.000 2.803 279 T HA -0.104 4.242 4.350 -0.007 0.000 0.269 279 T C 1.774 176.452 174.700 -0.036 0.000 1.052 279 T CA 1.661 63.739 62.100 -0.037 0.000 1.136 279 T CB -0.305 68.536 68.868 -0.046 0.000 0.864 279 T HN 0.753 nan 8.240 nan 0.000 0.467 280 K N 0.933 121.411 120.400 0.130 0.000 2.097 280 K HA -0.049 4.267 4.320 -0.007 0.000 0.206 280 K C 2.459 179.136 176.600 0.128 0.000 1.049 280 K CA 1.219 57.658 56.287 0.253 0.000 0.933 280 K CB -0.275 32.381 32.500 0.259 0.000 0.717 280 K HN 0.299 nan 8.250 nan 0.000 0.442 281 A N 1.484 124.335 122.820 0.051 0.000 1.898 281 A HA -0.186 4.129 4.320 -0.007 0.000 0.216 281 A C 2.038 179.421 177.584 -0.336 0.000 1.181 281 A CA 1.730 53.782 52.037 0.026 0.000 0.620 281 A CB -0.469 18.654 19.000 0.206 0.000 0.819 281 A HN 0.385 nan 8.150 nan 0.000 0.442 282 K N -0.238 119.719 120.400 -0.740 0.000 2.026 282 K HA -0.110 4.206 4.320 -0.007 0.000 0.208 282 K C 1.816 178.135 176.600 -0.468 0.000 1.048 282 K CA 1.780 57.270 56.287 -1.328 0.000 0.929 282 K CB -0.303 31.713 32.500 -0.807 0.000 0.713 282 K HN 0.209 nan 8.250 nan 0.000 0.439 283 V N 1.735 121.489 119.914 -0.267 0.000 2.295 283 V HA -0.249 3.867 4.120 -0.007 0.000 0.246 283 V C 2.384 178.523 176.094 0.076 0.000 1.049 283 V CA 1.597 63.819 62.300 -0.130 0.000 1.024 283 V CB -0.377 31.268 31.823 -0.296 0.000 0.648 283 V HN 0.360 nan 8.190 nan 0.000 0.447 284 L N -1.062 120.266 121.223 0.175 0.000 2.079 284 L HA -0.220 4.116 4.340 -0.007 0.000 0.210 284 L C 2.353 179.274 176.870 0.084 0.000 1.081 284 L CA 2.014 56.953 54.840 0.165 0.000 0.752 284 L CB -0.427 41.679 42.059 0.079 0.000 0.896 284 L HN 0.457 nan 8.230 nan 0.000 0.433 285 F N 0.168 120.086 119.950 -0.053 0.000 2.113 285 F HA -0.216 4.306 4.527 -0.007 0.000 0.297 285 F C 2.120 177.944 175.800 0.040 0.000 1.103 285 F CA 1.526 59.532 58.000 0.009 0.000 1.248 285 F CB -0.264 38.747 39.000 0.019 0.000 0.999 285 F HN -0.131 nan 8.300 nan 0.000 0.475 286 L N 0.222 121.326 121.223 -0.200 0.000 2.046 286 L HA -0.235 4.101 4.340 -0.007 0.000 0.208 286 L C 2.768 179.540 176.870 -0.164 0.000 1.077 286 L CA 1.737 56.449 54.840 -0.213 0.000 0.747 286 L CB -0.883 41.161 42.059 -0.024 0.000 0.896 286 L HN 0.322 nan 8.230 nan 0.000 0.432 287 Q N -0.071 119.679 119.800 -0.083 0.000 2.084 287 Q HA -0.269 4.067 4.340 -0.007 0.000 0.202 287 Q C 2.213 178.142 176.000 -0.119 0.000 0.978 287 Q CA 1.821 57.584 55.803 -0.066 0.000 0.844 287 Q CB -0.158 28.581 28.738 0.000 0.000 0.898 287 Q HN 0.489 nan 8.270 nan 0.000 0.426 288 Q N 0.207 119.928 119.800 -0.131 0.000 2.030 288 Q HA -0.166 4.170 4.340 -0.007 0.000 0.204 288 Q C 2.075 178.050 176.000 -0.041 0.000 0.986 288 Q CA 2.159 57.907 55.803 -0.090 0.000 0.843 288 Q CB -0.574 28.121 28.738 -0.072 0.000 0.904 288 Q HN 0.301 nan 8.270 nan 0.000 0.420 289 S N 0.024 115.629 115.700 -0.158 0.000 2.359 289 S HA -0.133 4.332 4.470 -0.007 0.000 0.224 289 S C 2.172 176.815 174.600 0.071 0.000 1.035 289 S CA 1.392 59.554 58.200 -0.063 0.000 1.018 289 S CB -0.339 62.723 63.200 -0.230 0.000 0.876 289 S HN 0.471 nan 8.310 nan 0.000 0.448 290 I N 0.077 120.602 120.570 -0.075 0.000 2.179 290 I HA -0.127 4.038 4.170 -0.007 0.000 0.242 290 I C 2.013 178.166 176.117 0.060 0.000 1.088 290 I CA 1.255 62.407 61.300 -0.247 0.000 1.357 290 I CB -0.375 37.462 38.000 -0.271 0.000 1.051 290 I HN 0.284 nan 8.210 nan 0.000 0.409 291 F N 0.884 120.775 119.950 -0.099 0.000 2.134 291 F HA -0.192 4.331 4.527 -0.007 0.000 0.299 291 F C 2.705 178.503 175.800 -0.004 0.000 1.097 291 F CA 1.523 59.496 58.000 -0.044 0.000 1.264 291 F CB -0.786 38.205 39.000 -0.015 0.000 1.001 291 F HN -0.027 nan 8.300 nan 0.000 0.479 292 R N -0.210 120.407 120.500 0.196 0.000 2.073 292 R HA -0.230 4.105 4.340 -0.007 0.000 0.234 292 R C 2.272 178.627 176.300 0.092 0.000 1.134 292 R CA 1.714 57.888 56.100 0.122 0.000 0.952 292 R CB -1.064 29.303 30.300 0.112 0.000 0.850 292 R HN 0.239 nan 8.270 nan 0.000 0.433 293 F N 0.832 120.792 119.950 0.016 0.000 2.126 293 F HA -0.101 4.421 4.527 -0.008 0.000 0.299 293 F C 1.513 177.257 175.800 -0.094 0.000 1.096 293 F CA 1.569 59.575 58.000 0.012 0.000 1.255 293 F CB -0.025 39.052 39.000 0.129 0.000 0.997 293 F HN 0.028 nan 8.300 nan 0.000 0.479 294 L N 0.159 121.380 121.223 -0.002 0.000 2.599 294 L HA -0.021 4.315 4.340 -0.007 0.000 0.230 294 L C 0.610 177.260 176.870 -0.367 0.000 1.141 294 L CA 0.636 55.341 54.840 -0.225 0.000 0.877 294 L CB -0.709 41.253 42.059 -0.161 0.000 1.009 294 L HN 0.321 nan 8.230 nan 0.000 0.447 295 N N 0.809 119.394 118.700 -0.191 0.000 2.780 295 N HA -0.199 4.537 4.740 -0.007 0.000 0.248 295 N C -0.582 174.962 175.510 0.057 0.000 1.102 295 N CA 0.427 53.427 53.050 -0.084 0.000 0.697 295 N CB -1.338 37.058 38.487 -0.152 0.000 1.028 295 N HN 0.292 nan 8.380 nan 0.000 0.554 296 I N 0.772 121.355 120.570 0.022 0.000 2.339 296 I HA 0.355 4.521 4.170 -0.007 0.000 0.290 296 I C -1.452 174.771 176.117 0.176 0.000 0.994 296 I CA -1.846 59.466 61.300 0.021 0.000 1.191 296 I CB 1.241 39.012 38.000 -0.382 0.000 1.343 296 I HN -0.001 nan 8.210 nan 0.000 0.458 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.205 63.100 0.175 0.000 0.800 297 P CB 0.000 31.774 31.700 0.123 0.000 0.726