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 1vp9_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 SKIILISDVR 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 D N 3.214 123.612 120.400 -0.005 0.000 2.631 2 D HA 0.390 5.026 4.640 -0.008 0.000 0.227 2 D C -0.261 176.028 176.300 -0.018 0.000 1.146 2 D CA 0.059 54.052 54.000 -0.013 0.000 1.009 2 D CB 0.161 40.952 40.800 -0.016 0.000 1.057 2 D HN 0.431 nan 8.370 nan 0.000 0.509 3 V N 0.451 120.353 119.914 -0.019 0.000 2.904 3 V HA 0.789 4.904 4.120 -0.008 0.000 0.305 3 V C 0.017 176.088 176.094 -0.039 0.000 1.067 3 V CA -0.460 61.825 62.300 -0.026 0.000 1.044 3 V CB 1.778 33.589 31.823 -0.021 0.000 1.050 3 V HN 0.070 nan 8.190 nan 0.000 0.475 4 V N 2.000 121.880 119.914 -0.056 0.000 3.236 4 V HA 0.584 4.700 4.120 -0.008 0.000 0.287 4 V C -0.580 175.451 176.094 -0.105 0.000 1.491 4 V CA -0.088 62.169 62.300 -0.072 0.000 1.037 4 V CB 2.604 34.378 31.823 -0.081 0.000 1.160 4 V HN 1.237 nan 8.190 nan 0.000 0.453 5 S N 3.534 119.173 115.700 -0.101 0.000 2.449 5 S HA 0.875 5.341 4.470 -0.008 0.000 0.310 5 S C -1.039 173.475 174.600 -0.143 0.000 1.096 5 S CA -0.359 57.769 58.200 -0.120 0.000 1.095 5 S CB 1.295 64.454 63.200 -0.067 0.000 1.007 5 S HN 0.545 nan 8.310 nan 0.000 0.474 6 L N 2.552 123.640 121.223 -0.225 0.000 2.388 6 L HA 0.492 4.827 4.340 -0.008 0.000 0.264 6 L C 0.483 177.314 176.870 -0.065 0.000 0.998 6 L CA -0.382 54.346 54.840 -0.188 0.000 0.817 6 L CB 1.969 43.850 42.059 -0.297 0.000 1.338 6 L HN 0.469 nan 8.230 nan 0.000 0.414 7 D N 0.576 120.984 120.400 0.014 0.000 2.106 7 D HA 0.021 4.656 4.640 -0.008 0.000 0.203 7 D C -0.070 176.341 176.300 0.185 0.000 0.977 7 D CA 1.396 55.453 54.000 0.096 0.000 0.844 7 D CB 0.354 41.181 40.800 0.046 0.000 1.002 7 D HN 0.426 nan 8.370 nan 0.000 0.461 8 K N -0.717 119.671 120.400 -0.019 0.000 2.495 8 K HA 0.560 4.875 4.320 -0.008 0.000 0.268 8 K C -2.773 173.513 176.600 -0.523 0.000 1.008 8 K CA -1.818 54.157 56.287 -0.520 0.000 0.882 8 K CB 0.688 32.905 32.500 -0.471 0.000 1.443 8 K HN -0.186 nan 8.250 nan 0.000 0.447 9 P HA 0.398 nan 4.420 nan 0.000 0.286 9 P C -0.932 176.019 177.300 -0.581 0.000 1.292 9 P CA -0.627 62.054 63.100 -0.698 0.000 0.842 9 P CB 0.471 31.525 31.700 -1.077 0.000 1.207 10 F N 0.812 120.614 119.950 -0.245 0.000 2.471 10 F HA 0.147 4.669 4.527 -0.007 0.000 0.365 10 F C 1.938 177.508 175.800 -0.384 0.000 1.095 10 F CA 0.038 57.907 58.000 -0.217 0.000 1.174 10 F CB -0.009 38.912 39.000 -0.132 0.000 1.105 10 F HN 0.047 nan 8.300 nan 0.000 0.535 11 M N 2.441 121.986 119.600 -0.092 0.000 2.447 11 M HA 0.068 4.543 4.480 -0.008 0.000 0.266 11 M C -0.289 175.741 176.300 -0.450 0.000 1.120 11 M CA 0.939 56.078 55.300 -0.268 0.000 1.166 11 M CB -0.313 32.187 32.600 -0.166 0.000 1.349 11 M HN 0.382 nan 8.290 nan 0.000 0.463 12 Y N -1.997 118.387 120.300 0.139 0.000 2.536 12 Y HA 0.221 4.766 4.550 -0.008 0.000 0.347 12 Y C 0.896 176.889 175.900 0.155 0.000 1.000 12 Y CA -1.139 57.066 58.100 0.175 0.000 1.051 12 Y CB 0.800 39.362 38.460 0.170 0.000 1.259 12 Y HN -0.055 nan 8.280 nan 0.000 0.468 13 F N 1.577 121.667 119.950 0.234 0.000 2.087 13 F HA -0.266 4.258 4.527 -0.005 0.000 0.299 13 F C 1.730 177.567 175.800 0.061 0.000 1.100 13 F CA 2.207 60.289 58.000 0.136 0.000 1.226 13 F CB 0.014 39.139 39.000 0.209 0.000 0.983 13 F HN 0.634 nan 8.300 nan 0.000 0.479 14 E N 0.348 120.572 120.200 0.040 0.000 2.209 14 E HA -0.204 4.142 4.350 -0.008 0.000 0.196 14 E C 1.962 178.487 176.600 -0.125 0.000 0.993 14 E CA 1.588 57.944 56.400 -0.075 0.000 0.819 14 E CB -0.401 29.343 29.700 0.073 0.000 0.745 14 E HN 0.612 nan 8.360 nan 0.000 0.477 15 E N 0.013 120.190 120.200 -0.039 0.000 2.285 15 E HA -0.000 4.345 4.350 -0.008 0.000 0.194 15 E C 0.121 176.625 176.600 -0.161 0.000 0.997 15 E CA -0.055 56.367 56.400 0.036 0.000 0.845 15 E CB 0.028 29.879 29.700 0.253 0.000 0.782 15 E HN 0.282 nan 8.360 nan 0.000 0.491 16 I N 3.586 123.828 120.570 -0.546 0.000 2.752 16 I HA -0.105 4.061 4.170 -0.008 0.000 0.286 16 I C 0.366 176.186 176.117 -0.494 0.000 1.180 16 I CA 0.123 60.877 61.300 -0.910 0.000 1.404 16 I CB 0.145 37.661 38.000 -0.807 0.000 1.389 16 I HN 0.075 nan 8.210 nan 0.000 0.549 17 D N 4.571 124.774 120.400 -0.327 0.000 2.491 17 D HA 0.138 4.774 4.640 -0.008 0.000 0.228 17 D C -0.048 176.090 176.300 -0.270 0.000 1.183 17 D CA -0.173 53.728 54.000 -0.166 0.000 0.827 17 D CB 0.055 40.866 40.800 0.019 0.000 0.989 17 D HN 0.391 nan 8.370 nan 0.000 0.494 18 N N 0.228 118.647 118.700 -0.469 0.000 3.127 18 N HA 0.187 4.923 4.740 -0.008 0.000 0.239 18 N C -1.789 173.279 175.510 -0.736 0.000 1.407 18 N CA -0.433 52.151 53.050 -0.777 0.000 0.891 18 N CB 1.835 39.513 38.487 -1.349 0.000 1.447 18 N HN 0.232 nan 8.380 nan 0.000 0.507 19 E N 0.674 120.566 120.200 -0.513 0.000 2.429 19 E HA 0.649 4.994 4.350 -0.008 0.000 0.276 19 E C -1.238 175.366 176.600 0.006 0.000 0.953 19 E CA -0.835 55.486 56.400 -0.133 0.000 0.787 19 E CB 2.473 32.144 29.700 -0.049 0.000 1.307 19 E HN 0.360 nan 8.360 nan 0.000 0.458 20 L N 0.849 122.197 121.223 0.209 0.000 2.434 20 L HA 0.340 4.675 4.340 -0.008 0.000 0.260 20 L C -1.356 175.693 176.870 0.298 0.000 0.983 20 L CA -1.111 53.902 54.840 0.287 0.000 0.820 20 L CB 2.451 44.782 42.059 0.454 0.000 1.361 20 L HN 0.630 nan 8.230 nan 0.000 0.410 21 D N 2.068 122.569 120.400 0.169 0.000 2.371 21 D HA 0.043 4.678 4.640 -0.008 0.000 0.256 21 D C -0.459 175.747 176.300 -0.156 0.000 1.193 21 D CA 0.222 54.248 54.000 0.042 0.000 0.881 21 D CB 0.726 41.524 40.800 -0.003 0.000 1.143 21 D HN 0.218 nan 8.370 nan 0.000 0.473 22 Y N 2.270 122.321 120.300 -0.414 0.000 2.650 22 Y HA -0.038 4.509 4.550 -0.006 0.000 0.331 22 Y C 0.167 175.609 175.900 -0.763 0.000 1.165 22 Y CA 0.242 57.765 58.100 -0.961 0.000 1.473 22 Y CB 0.348 38.502 38.460 -0.510 0.000 1.224 22 Y HN 0.248 nan 8.280 nan 0.000 0.533 23 E N 9.229 128.441 120.200 -1.647 0.000 2.081 23 E HA 0.148 4.494 4.350 -0.008 0.000 0.276 23 E C -1.815 174.053 176.600 -1.221 0.000 0.950 23 E CA -1.958 53.862 56.400 -0.967 0.000 0.776 23 E CB 0.949 30.345 29.700 -0.507 0.000 1.094 23 E HN 0.543 nan 8.360 nan 0.000 0.402 24 P HA -0.190 nan 4.420 nan 0.000 0.223 24 P C 0.311 177.393 177.300 -0.363 0.000 1.144 24 P CA 1.048 63.819 63.100 -0.550 0.000 0.783 24 P CB 0.443 32.011 31.700 -0.219 0.000 0.771 25 E N 0.378 120.369 120.200 -0.348 0.000 2.338 25 E HA -0.102 4.244 4.350 -0.008 0.000 0.197 25 E C 2.200 178.642 176.600 -0.262 0.000 1.007 25 E CA 1.263 57.524 56.400 -0.231 0.000 0.849 25 E CB -0.917 28.674 29.700 -0.182 0.000 0.774 25 E HN 0.414 nan 8.360 nan 0.000 0.506 26 S N 0.350 115.795 115.700 -0.426 0.000 2.442 26 S HA -0.082 4.383 4.470 -0.008 0.000 0.236 26 S C 2.108 176.492 174.600 -0.359 0.000 1.007 26 S CA 0.746 58.575 58.200 -0.617 0.000 0.965 26 S CB -0.234 62.349 63.200 -1.028 0.000 0.773 26 S HN 0.280 nan 8.310 nan 0.000 0.504 27 A N 1.815 124.536 122.820 -0.165 0.000 2.172 27 A HA 0.068 4.384 4.320 -0.008 0.000 0.216 27 A C 1.811 179.403 177.584 0.014 0.000 1.154 27 A CA 1.268 53.304 52.037 -0.000 0.000 0.701 27 A CB -0.620 18.395 19.000 0.026 0.000 0.789 27 A HN 0.552 nan 8.150 nan 0.000 0.465 28 N N 0.031 118.714 118.700 -0.028 0.000 2.280 28 N HA 0.082 4.817 4.740 -0.008 0.000 0.192 28 N C -0.121 175.403 175.510 0.023 0.000 1.109 28 N CA 0.123 53.172 53.050 -0.003 0.000 0.855 28 N CB 0.241 38.713 38.487 -0.025 0.000 0.974 28 N HN 0.555 nan 8.380 nan 0.000 0.482 29 E N 0.148 120.374 120.200 0.043 0.000 2.349 29 E HA 0.141 4.486 4.350 -0.008 0.000 0.265 29 E C -0.191 176.499 176.600 0.150 0.000 1.064 29 E CA -0.540 55.926 56.400 0.111 0.000 0.886 29 E CB 1.852 31.666 29.700 0.190 0.000 1.036 29 E HN -0.165 nan 8.360 nan 0.000 0.413 30 V N 2.831 122.817 119.914 0.121 0.000 2.539 30 V HA -0.137 3.979 4.120 -0.008 0.000 0.294 30 V C 1.163 177.325 176.094 0.113 0.000 0.994 30 V CA 1.022 63.380 62.300 0.097 0.000 1.169 30 V CB 0.196 32.063 31.823 0.073 0.000 0.898 30 V HN 0.859 nan 8.190 nan 0.000 0.471 31 A N 5.551 128.432 122.820 0.101 0.000 2.067 31 A HA 0.077 4.392 4.320 -0.008 0.000 0.217 31 A C 0.901 178.521 177.584 0.061 0.000 1.156 31 A CA 0.890 52.984 52.037 0.096 0.000 0.683 31 A CB -0.000 19.059 19.000 0.099 0.000 0.808 31 A HN 0.883 nan 8.150 nan 0.000 0.455 32 K N -1.249 119.184 120.400 0.055 0.000 2.498 32 K HA 0.550 4.865 4.320 -0.008 0.000 0.254 32 K C -0.962 175.671 176.600 0.054 0.000 0.933 32 K CA -0.797 55.522 56.287 0.053 0.000 0.806 32 K CB 1.507 34.031 32.500 0.041 0.000 1.301 32 K HN -0.050 nan 8.250 nan 0.000 0.432 33 K N 1.698 122.145 120.400 0.078 0.000 2.402 33 K HA 0.366 4.681 4.320 -0.008 0.000 0.204 33 K C -0.362 176.297 176.600 0.098 0.000 1.056 33 K CA -0.244 56.097 56.287 0.089 0.000 1.069 33 K CB 0.511 33.080 32.500 0.115 0.000 0.888 33 K HN 0.511 nan 8.250 nan 0.000 0.546 34 L N 2.286 123.554 121.223 0.075 0.000 2.422 34 L HA 0.548 4.883 4.340 -0.008 0.000 0.264 34 L C -2.630 174.211 176.870 -0.048 0.000 0.984 34 L CA -2.566 52.297 54.840 0.040 0.000 0.819 34 L CB 2.896 44.981 42.059 0.043 0.000 1.330 34 L HN -0.052 nan 8.230 nan 0.000 0.410 35 P HA 0.097 nan 4.420 nan 0.000 0.275 35 P C -0.906 176.268 177.300 -0.210 0.000 1.227 35 P CA 0.196 63.112 63.100 -0.307 0.000 0.781 35 P CB 0.356 31.825 31.700 -0.385 0.000 0.906 36 Y N -1.100 119.154 120.300 -0.078 0.000 3.825 36 Y HA -0.256 4.289 4.550 -0.008 0.000 0.221 36 Y C 1.936 177.762 175.900 -0.123 0.000 1.195 36 Y CA 1.011 59.057 58.100 -0.089 0.000 1.699 36 Y CB -3.037 35.358 38.460 -0.108 0.000 1.531 36 Y HN 0.430 nan 8.280 nan 0.000 0.640 37 Q N 0.645 120.441 119.800 -0.008 0.000 2.181 37 Q HA -0.143 4.193 4.340 -0.008 0.000 0.205 37 Q C 2.423 178.417 176.000 -0.010 0.000 0.980 37 Q CA 1.659 57.442 55.803 -0.034 0.000 0.862 37 Q CB -0.372 28.381 28.738 0.024 0.000 0.905 37 Q HN 0.755 nan 8.270 nan 0.000 0.429 38 G N 0.017 108.829 108.800 0.021 0.000 2.408 38 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.217 38 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.217 38 G C 1.335 176.231 174.900 -0.007 0.000 1.150 38 G CA 0.339 45.454 45.100 0.024 0.000 0.776 38 G HN 0.257 nan 8.290 nan 0.000 0.542 39 Q N -0.394 119.416 119.800 0.016 0.000 2.123 39 Q HA 0.036 4.371 4.340 -0.008 0.000 0.199 39 Q C 2.554 178.483 176.000 -0.119 0.000 0.966 39 Q CA 0.591 56.393 55.803 -0.001 0.000 0.845 39 Q CB -0.450 28.358 28.738 0.117 0.000 0.907 39 Q HN 0.485 nan 8.270 nan 0.000 0.439 40 L N 1.573 122.714 121.223 -0.136 0.000 2.017 40 L HA -0.152 4.183 4.340 -0.008 0.000 0.208 40 L C 2.325 179.096 176.870 -0.165 0.000 1.073 40 L CA 1.939 56.642 54.840 -0.228 0.000 0.745 40 L CB -0.605 41.204 42.059 -0.417 0.000 0.894 40 L HN 0.058 nan 8.230 nan 0.000 0.432 41 K N -0.450 119.895 120.400 -0.090 0.000 2.020 41 K HA -0.221 4.095 4.320 -0.008 0.000 0.212 41 K C 2.118 178.676 176.600 -0.070 0.000 1.050 41 K CA 2.326 58.601 56.287 -0.021 0.000 0.929 41 K CB -0.373 32.139 32.500 0.019 0.000 0.714 41 K HN 0.448 nan 8.250 nan 0.000 0.443 42 L N 0.774 121.902 121.223 -0.158 0.000 2.046 42 L HA -0.202 4.134 4.340 -0.008 0.000 0.208 42 L C 2.599 179.324 176.870 -0.241 0.000 1.077 42 L CA 0.492 55.186 54.840 -0.243 0.000 0.747 42 L CB -0.492 41.258 42.059 -0.514 0.000 0.896 42 L HN 0.264 nan 8.230 nan 0.000 0.432 43 L N -0.001 121.038 121.223 -0.306 0.000 2.012 43 L HA -0.208 4.127 4.340 -0.008 0.000 0.210 43 L C 2.321 179.224 176.870 0.055 0.000 1.073 43 L CA 1.783 56.614 54.840 -0.014 0.000 0.748 43 L CB -0.502 41.540 42.059 -0.029 0.000 0.891 43 L HN 0.103 nan 8.230 nan 0.000 0.431 44 L N -0.911 120.308 121.223 -0.006 0.000 2.046 44 L HA -0.108 4.227 4.340 -0.008 0.000 0.208 44 L C 2.526 179.461 176.870 0.108 0.000 1.077 44 L CA 1.276 56.133 54.840 0.027 0.000 0.747 44 L CB -1.419 40.624 42.059 -0.027 0.000 0.896 44 L HN 0.450 nan 8.230 nan 0.000 0.432 45 G N -0.301 108.554 108.800 0.092 0.000 2.402 45 G HA2 -0.217 3.739 3.960 -0.008 0.000 0.216 45 G HA3 -0.217 3.739 3.960 -0.008 0.000 0.216 45 G C 1.427 176.517 174.900 0.317 0.000 1.162 45 G CA 0.536 45.738 45.100 0.169 0.000 0.777 45 G HN 0.417 nan 8.290 nan 0.000 0.539 46 E N -0.130 120.252 120.200 0.303 0.000 2.152 46 E HA 0.080 4.425 4.350 -0.008 0.000 0.192 46 E C 2.460 179.344 176.600 0.473 0.000 0.983 46 E CA 0.087 56.746 56.400 0.431 0.000 0.818 46 E CB -0.093 29.891 29.700 0.473 0.000 0.758 46 E HN 0.337 nan 8.360 nan 0.000 0.467 47 L N 0.082 121.542 121.223 0.395 0.000 2.056 47 L HA -0.146 4.190 4.340 -0.008 0.000 0.207 47 L C 2.278 179.379 176.870 0.385 0.000 1.078 47 L CA 0.772 55.836 54.840 0.373 0.000 0.749 47 L CB -0.193 41.983 42.059 0.195 0.000 0.901 47 L HN 0.158 nan 8.230 nan 0.000 0.433 48 F N 0.140 120.214 119.950 0.208 0.000 2.075 48 F HA -0.329 4.193 4.527 -0.008 0.000 0.297 48 F C 2.329 178.284 175.800 0.258 0.000 1.113 48 F CA 1.693 59.807 58.000 0.190 0.000 1.218 48 F CB -0.590 38.495 39.000 0.141 0.000 0.984 48 F HN 0.044 nan 8.300 nan 0.000 0.472 49 F N 0.559 120.606 119.950 0.161 0.000 2.046 49 F HA -0.219 4.304 4.527 -0.007 0.000 0.297 49 F C 1.923 177.718 175.800 -0.008 0.000 1.123 49 F CA 1.604 59.622 58.000 0.030 0.000 1.199 49 F CB -0.994 38.074 39.000 0.113 0.000 0.972 49 F HN -0.042 nan 8.300 nan 0.000 0.474 50 L N 0.261 121.408 121.223 -0.126 0.000 2.083 50 L HA -0.181 4.155 4.340 -0.008 0.000 0.209 50 L C 2.616 179.418 176.870 -0.114 0.000 1.083 50 L CA 1.808 56.455 54.840 -0.321 0.000 0.752 50 L CB -1.771 40.188 42.059 -0.168 0.000 0.899 50 L HN 0.177 nan 8.230 nan 0.000 0.433 51 S N -0.850 114.985 115.700 0.224 0.000 2.399 51 S HA -0.212 4.253 4.470 -0.008 0.000 0.231 51 S C 1.955 176.677 174.600 0.204 0.000 1.022 51 S CA 1.184 59.624 58.200 0.400 0.000 0.983 51 S CB -0.098 63.335 63.200 0.389 0.000 0.803 51 S HN 0.420 nan 8.310 nan 0.000 0.480 52 K N 1.374 121.729 120.400 -0.074 0.000 2.026 52 K HA -0.016 4.299 4.320 -0.008 0.000 0.208 52 K C 1.961 178.415 176.600 -0.242 0.000 1.048 52 K CA 1.069 57.251 56.287 -0.175 0.000 0.929 52 K CB -0.270 32.027 32.500 -0.338 0.000 0.713 52 K HN 0.283 nan 8.250 nan 0.000 0.439 53 L N 0.898 121.895 121.223 -0.376 0.000 2.083 53 L HA -0.205 4.130 4.340 -0.008 0.000 0.209 53 L C 2.899 179.658 176.870 -0.185 0.000 1.083 53 L CA 1.429 56.050 54.840 -0.364 0.000 0.752 53 L CB -0.578 41.174 42.059 -0.512 0.000 0.899 53 L HN 0.470 nan 8.230 nan 0.000 0.433 54 Q N 0.578 120.288 119.800 -0.150 0.000 2.084 54 Q HA -0.259 4.077 4.340 -0.008 0.000 0.202 54 Q C 2.373 178.320 176.000 -0.089 0.000 0.978 54 Q CA 1.589 57.317 55.803 -0.126 0.000 0.844 54 Q CB 0.015 28.703 28.738 -0.083 0.000 0.898 54 Q HN 0.333 nan 8.270 nan 0.000 0.426 55 R N -0.766 119.752 120.500 0.031 0.000 2.127 55 R HA -0.143 4.192 4.340 -0.008 0.000 0.238 55 R C 1.470 177.867 176.300 0.160 0.000 1.134 55 R CA 1.617 57.802 56.100 0.141 0.000 0.975 55 R CB -0.088 30.409 30.300 0.329 0.000 0.865 55 R HN 0.492 nan 8.270 nan 0.000 0.447 56 H N -1.654 117.385 119.070 -0.051 0.000 2.539 56 H HA 0.124 4.676 4.556 -0.007 0.000 0.267 56 H C 0.707 175.996 175.328 -0.066 0.000 0.982 56 H CA 0.172 56.189 56.048 -0.051 0.000 1.146 56 H CB 0.711 30.439 29.762 -0.056 0.000 1.382 56 H HN 0.549 nan 8.280 nan 0.000 0.577 57 G N 2.296 111.112 108.800 0.027 0.000 2.198 57 G HA2 -0.275 3.681 3.960 -0.008 0.000 0.260 57 G HA3 -0.275 3.681 3.960 -0.008 0.000 0.260 57 G C 0.830 175.705 174.900 -0.042 0.000 1.025 57 G CA 0.695 45.776 45.100 -0.030 0.000 0.769 57 G HN 0.651 nan 8.290 nan 0.000 0.507 58 I N -3.344 117.191 120.570 -0.058 0.000 4.025 58 I HA 0.509 4.675 4.170 -0.008 0.000 0.336 58 I C 1.792 177.823 176.117 -0.143 0.000 1.390 58 I CA -0.310 60.941 61.300 -0.081 0.000 1.099 58 I CB -0.016 37.950 38.000 -0.056 0.000 1.049 58 I HN 0.108 nan 8.210 nan 0.000 0.394 59 L N 1.292 122.406 121.223 -0.182 0.000 2.084 59 L HA 0.278 4.613 4.340 -0.008 0.000 0.202 59 L C 0.923 177.666 176.870 -0.213 0.000 1.074 59 L CA 1.485 56.171 54.840 -0.257 0.000 0.757 59 L CB -0.382 41.477 42.059 -0.333 0.000 0.918 59 L HN 0.179 nan 8.230 nan 0.000 0.444 60 D N 0.094 120.400 120.400 -0.157 0.000 2.472 60 D HA 0.243 4.878 4.640 -0.008 0.000 0.248 60 D C 1.094 177.329 176.300 -0.107 0.000 1.174 60 D CA 1.332 55.261 54.000 -0.119 0.000 0.883 60 D CB 0.524 41.270 40.800 -0.090 0.000 1.149 60 D HN 0.591 nan 8.370 nan 0.000 0.488 61 G N 2.353 111.090 108.800 -0.104 0.000 2.175 61 G HA2 -0.170 3.785 3.960 -0.008 0.000 0.244 61 G HA3 -0.170 3.785 3.960 -0.008 0.000 0.244 61 G C 0.409 175.246 174.900 -0.106 0.000 0.982 61 G CA 0.340 45.386 45.100 -0.090 0.000 0.641 61 G HN 0.847 nan 8.290 nan 0.000 0.527 62 A N -0.232 122.501 122.820 -0.144 0.000 2.286 62 A HA 0.793 5.109 4.320 -0.008 0.000 0.286 62 A C 0.435 177.908 177.584 -0.185 0.000 1.097 62 A CA 0.741 52.685 52.037 -0.155 0.000 0.821 62 A CB 0.759 19.649 19.000 -0.184 0.000 1.076 62 A HN 0.698 nan 8.150 nan 0.000 0.490 63 T N 1.311 115.774 114.554 -0.152 0.000 2.758 63 T HA 0.443 4.789 4.350 -0.008 0.000 0.285 63 T C -0.421 174.174 174.700 -0.175 0.000 0.981 63 T CA -0.225 61.784 62.100 -0.152 0.000 0.965 63 T CB 0.910 69.733 68.868 -0.075 0.000 0.927 63 T HN 0.381 nan 8.240 nan 0.000 0.448 64 V N 4.842 124.584 119.914 -0.286 0.000 2.368 64 V HA 0.223 4.339 4.120 -0.008 0.000 0.266 64 V C 0.197 176.298 176.094 0.011 0.000 1.045 64 V CA -0.590 61.574 62.300 -0.226 0.000 0.899 64 V CB 1.069 32.548 31.823 -0.573 0.000 1.006 64 V HN 0.675 nan 8.190 nan 0.000 0.470 65 V N 6.588 126.544 119.914 0.070 0.000 2.334 65 V HA 0.262 4.377 4.120 -0.008 0.000 0.267 65 V C -0.580 175.654 176.094 0.234 0.000 1.040 65 V CA -0.555 61.832 62.300 0.146 0.000 0.866 65 V CB 0.697 32.577 31.823 0.095 0.000 1.019 65 V HN 0.721 nan 8.190 nan 0.000 0.468 66 Y N 6.417 126.826 120.300 0.182 0.000 2.369 66 Y HA 0.614 5.159 4.550 -0.009 0.000 0.337 66 Y C -0.141 175.875 175.900 0.193 0.000 0.961 66 Y CA -1.510 56.718 58.100 0.213 0.000 1.186 66 Y CB 1.116 39.746 38.460 0.283 0.000 1.139 66 Y HN 0.529 nan 8.280 nan 0.000 0.494 67 I N 4.865 125.711 120.570 0.459 0.000 2.354 67 I HA 0.450 4.616 4.170 -0.008 0.000 0.292 67 I C 0.773 177.128 176.117 0.398 0.000 0.989 67 I CA -0.466 61.046 61.300 0.353 0.000 1.188 67 I CB 1.592 39.733 38.000 0.236 0.000 1.342 67 I HN 0.865 nan 8.210 nan 0.000 0.457 68 G N 3.755 112.754 108.800 0.331 0.000 2.165 68 G HA2 -0.263 3.693 3.960 -0.008 0.000 0.226 68 G HA3 -0.263 3.693 3.960 -0.008 0.000 0.226 68 G C 0.688 175.785 174.900 0.328 0.000 1.035 68 G CA 0.363 45.639 45.100 0.293 0.000 0.744 68 G HN 0.751 nan 8.290 nan 0.000 0.501 69 S N -1.381 114.445 115.700 0.210 0.000 2.470 69 S HA 0.572 5.038 4.470 -0.008 0.000 0.225 69 S C 1.508 176.050 174.600 -0.098 0.000 1.006 69 S CA 1.234 59.337 58.200 -0.162 0.000 0.934 69 S CB 0.376 63.408 63.200 -0.280 0.000 0.778 69 S HN 1.947 nan 8.310 nan 0.000 0.517 70 A N 3.311 126.037 122.820 -0.157 0.000 2.388 70 A HA 0.531 4.846 4.320 -0.008 0.000 0.257 70 A C -0.471 177.066 177.584 -0.078 0.000 1.095 70 A CA -1.437 50.425 52.037 -0.291 0.000 0.791 70 A CB 0.212 18.887 19.000 -0.542 0.000 1.029 70 A HN 0.322 nan 8.150 nan 0.000 0.489 71 P HA -0.021 nan 4.420 nan 0.000 0.219 71 P C 0.999 178.298 177.300 -0.002 0.000 1.150 71 P CA 1.422 64.495 63.100 -0.046 0.000 0.814 71 P CB 0.044 31.750 31.700 0.010 0.000 0.787 72 G N -0.658 108.140 108.800 -0.003 0.000 2.143 72 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.248 72 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.248 72 G C 0.966 175.783 174.900 -0.137 0.000 0.991 72 G CA 0.726 45.758 45.100 -0.112 0.000 0.689 72 G HN 0.290 nan 8.290 nan 0.000 0.522 73 T N 0.713 115.266 114.554 -0.002 0.000 2.624 73 T HA -0.246 4.100 4.350 -0.008 0.000 0.268 73 T C 2.114 176.900 174.700 0.142 0.000 1.041 73 T CA 2.080 64.217 62.100 0.062 0.000 1.159 73 T CB -0.468 68.437 68.868 0.061 0.000 0.863 73 T HN 0.911 nan 8.240 nan 0.000 0.434 74 H N 1.140 120.297 119.070 0.145 0.000 2.456 74 H HA 0.045 4.596 4.556 -0.008 0.000 0.296 74 H C 2.111 177.463 175.328 0.041 0.000 1.079 74 H CA 1.097 57.224 56.048 0.132 0.000 1.322 74 H CB -0.734 29.076 29.762 0.079 0.000 1.388 74 H HN 0.397 nan 8.280 nan 0.000 0.538 75 I N 0.842 120.932 120.570 -0.800 0.000 2.454 75 I HA -0.205 3.960 4.170 -0.008 0.000 0.254 75 I C 2.869 178.726 176.117 -0.433 0.000 1.156 75 I CA 1.025 61.967 61.300 -0.597 0.000 1.433 75 I CB -0.296 37.338 38.000 -0.610 0.000 1.082 75 I HN 0.135 nan 8.210 nan 0.000 0.432 76 R N 0.898 121.232 120.500 -0.275 0.000 2.081 76 R HA -0.249 4.086 4.340 -0.008 0.000 0.235 76 R C 2.301 178.389 176.300 -0.354 0.000 1.131 76 R CA 1.804 57.772 56.100 -0.220 0.000 0.960 76 R CB -1.028 29.321 30.300 0.082 0.000 0.856 76 R HN 0.384 nan 8.270 nan 0.000 0.436 77 Y N 0.278 120.149 120.300 -0.714 0.000 2.145 77 Y HA -0.156 4.389 4.550 -0.008 0.000 0.286 77 Y C 1.846 177.551 175.900 -0.324 0.000 1.145 77 Y CA 1.949 59.545 58.100 -0.841 0.000 1.148 77 Y CB -0.243 37.587 38.460 -1.048 0.000 0.981 77 Y HN 0.052 nan 8.280 nan 0.000 0.507 78 L N -0.026 121.207 121.223 0.018 0.000 1.989 78 L HA -0.287 4.049 4.340 -0.008 0.000 0.211 78 L C 2.846 179.827 176.870 0.185 0.000 1.071 78 L CA 1.781 56.741 54.840 0.200 0.000 0.749 78 L CB -0.641 41.591 42.059 0.288 0.000 0.890 78 L HN 0.206 nan 8.230 nan 0.000 0.431 79 R N 0.527 120.895 120.500 -0.220 0.000 2.083 79 R HA -0.209 4.127 4.340 -0.008 0.000 0.237 79 R C 1.733 178.061 176.300 0.046 0.000 1.137 79 R CA 2.291 58.274 56.100 -0.196 0.000 0.951 79 R CB -0.642 29.223 30.300 -0.724 0.000 0.851 79 R HN 0.381 nan 8.270 nan 0.000 0.434 80 D N -0.645 119.671 120.400 -0.140 0.000 2.117 80 D HA -0.171 4.465 4.640 -0.008 0.000 0.197 80 D C 1.865 178.126 176.300 -0.065 0.000 0.987 80 D CA 1.604 55.531 54.000 -0.122 0.000 0.829 80 D CB -0.621 40.021 40.800 -0.264 0.000 0.961 80 D HN 0.512 nan 8.370 nan 0.000 0.460 81 H N -0.439 118.457 119.070 -0.290 0.000 2.319 81 H HA -0.149 4.402 4.556 -0.008 0.000 0.299 81 H C 1.825 177.005 175.328 -0.245 0.000 1.092 81 H CA 1.746 57.589 56.048 -0.342 0.000 1.302 81 H CB -0.365 29.105 29.762 -0.486 0.000 1.373 81 H HN 0.051 nan 8.280 nan 0.000 0.497 82 F N -1.179 118.859 119.950 0.146 0.000 2.293 82 F HA -0.047 4.476 4.527 -0.007 0.000 0.297 82 F C 2.257 178.113 175.800 0.093 0.000 1.089 82 F CA 0.964 59.035 58.000 0.118 0.000 1.377 82 F CB -0.842 38.321 39.000 0.271 0.000 1.051 82 F HN 0.221 nan 8.300 nan 0.000 0.511 83 Y N 1.318 121.727 120.300 0.181 0.000 2.181 83 Y HA -0.247 4.299 4.550 -0.008 0.000 0.288 83 Y C 1.890 177.799 175.900 0.016 0.000 1.146 83 Y CA 2.049 60.214 58.100 0.107 0.000 1.164 83 Y CB -0.855 37.657 38.460 0.087 0.000 0.982 83 Y HN 0.061 nan 8.280 nan 0.000 0.515 84 N N -0.234 118.530 118.700 0.106 0.000 2.459 84 N HA -0.072 4.664 4.740 -0.008 0.000 0.181 84 N C 1.321 176.770 175.510 -0.102 0.000 1.046 84 N CA 0.667 53.711 53.050 -0.010 0.000 0.904 84 N CB -0.077 38.410 38.487 -0.000 0.000 0.964 84 N HN 0.350 nan 8.380 nan 0.000 0.444 85 L N -0.509 120.633 121.223 -0.135 0.000 2.558 85 L HA 0.154 4.489 4.340 -0.008 0.000 0.225 85 L C 1.307 178.130 176.870 -0.079 0.000 1.128 85 L CA 0.148 54.914 54.840 -0.124 0.000 0.868 85 L CB -0.003 41.959 42.059 -0.161 0.000 1.006 85 L HN 0.289 nan 8.230 nan 0.000 0.454 86 G N -0.202 108.537 108.800 -0.101 0.000 2.175 86 G HA2 -0.247 3.709 3.960 -0.008 0.000 0.244 86 G HA3 -0.247 3.709 3.960 -0.008 0.000 0.244 86 G C 0.293 175.149 174.900 -0.074 0.000 0.982 86 G CA 0.047 45.079 45.100 -0.114 0.000 0.641 86 G HN 0.084 nan 8.290 nan 0.000 0.527 87 V N 2.724 122.635 119.914 -0.005 0.000 2.637 87 V HA 0.352 4.467 4.120 -0.008 0.000 0.296 87 V C 0.980 177.081 176.094 0.011 0.000 1.046 87 V CA -0.428 61.884 62.300 0.020 0.000 1.066 87 V CB 1.314 33.206 31.823 0.114 0.000 0.968 87 V HN 0.241 nan 8.190 nan 0.000 0.483 88 I N 6.513 127.068 120.570 -0.026 0.000 2.301 88 I HA 0.471 4.636 4.170 -0.008 0.000 0.292 88 I C -0.023 176.072 176.117 -0.037 0.000 1.046 88 I CA 0.120 61.409 61.300 -0.018 0.000 1.282 88 I CB 0.333 38.310 38.000 -0.037 0.000 1.409 88 I HN 0.473 nan 8.210 nan 0.000 0.484 89 I N 6.235 126.805 120.570 -0.001 0.000 2.686 89 I HA 0.373 4.538 4.170 -0.008 0.000 0.295 89 I C -0.241 175.833 176.117 -0.071 0.000 1.114 89 I CA -0.870 60.351 61.300 -0.132 0.000 1.038 89 I CB 2.704 40.525 38.000 -0.299 0.000 1.238 89 I HN 0.343 nan 8.210 nan 0.000 0.420 90 K N 3.874 124.180 120.400 -0.157 0.000 2.182 90 K HA 0.498 4.813 4.320 -0.008 0.000 0.262 90 K C -1.818 174.706 176.600 -0.127 0.000 0.957 90 K CA -0.628 55.644 56.287 -0.024 0.000 0.842 90 K CB 2.003 34.498 32.500 -0.009 0.000 1.099 90 K HN 0.360 nan 8.250 nan 0.000 0.438 91 W N 2.866 124.185 121.300 0.032 0.000 2.573 91 W HA 0.471 5.126 4.660 -0.009 0.000 0.326 91 W C -0.190 176.340 176.519 0.018 0.000 1.049 91 W CA -0.663 56.705 57.345 0.038 0.000 1.220 91 W CB 1.385 30.864 29.460 0.031 0.000 1.373 91 W HN 0.272 nan 8.180 nan 0.000 0.507 92 M N 5.020 124.771 119.600 0.251 0.000 2.035 92 M HA 0.446 4.921 4.480 -0.008 0.000 0.286 92 M C -1.910 174.496 176.300 0.176 0.000 0.907 92 M CA -0.371 55.023 55.300 0.157 0.000 0.935 92 M CB 0.539 33.207 32.600 0.114 0.000 1.557 92 M HN 0.349 nan 8.290 nan 0.000 0.426 93 L N 6.603 127.869 121.223 0.072 0.000 2.265 93 L HA 0.599 4.934 4.340 -0.008 0.000 0.289 93 L C -0.876 176.030 176.870 0.060 0.000 1.033 93 L CA -0.582 54.274 54.840 0.028 0.000 0.814 93 L CB 1.086 42.982 42.059 -0.271 0.000 1.203 93 L HN 0.671 nan 8.230 nan 0.000 0.423 94 I N 2.943 123.632 120.570 0.198 0.000 2.436 94 I HA 0.511 4.677 4.170 -0.008 0.000 0.289 94 I C -0.724 175.491 176.117 0.163 0.000 1.010 94 I CA -0.251 61.158 61.300 0.182 0.000 1.098 94 I CB 2.029 40.151 38.000 0.204 0.000 1.266 94 I HN 0.606 nan 8.210 nan 0.000 0.434 95 D N 3.134 123.558 120.400 0.040 0.000 2.648 95 D HA 0.231 4.866 4.640 -0.008 0.000 0.244 95 D C 0.408 176.469 176.300 -0.398 0.000 1.244 95 D CA -0.429 53.509 54.000 -0.103 0.000 0.772 95 D CB 2.646 43.354 40.800 -0.152 0.000 1.379 95 D HN 0.610 nan 8.370 nan 0.000 0.428 96 G N 1.048 109.349 108.800 -0.831 0.000 2.623 96 G HA2 0.013 3.969 3.960 -0.008 0.000 0.214 96 G HA3 0.013 3.969 3.960 -0.008 0.000 0.214 96 G C 0.780 175.318 174.900 -0.604 0.000 1.138 96 G CA 0.250 44.448 45.100 -1.504 0.000 0.794 96 G HN 0.268 nan 8.290 nan 0.000 0.535 97 R N -0.392 119.924 120.500 -0.307 0.000 2.553 97 R HA 0.417 4.752 4.340 -0.008 0.000 0.263 97 R C -0.361 175.857 176.300 -0.137 0.000 1.066 97 R CA -0.646 55.401 56.100 -0.087 0.000 1.135 97 R CB 0.648 30.923 30.300 -0.041 0.000 1.148 97 R HN 0.302 nan 8.270 nan 0.000 0.558 98 H N 0.490 119.443 119.070 -0.195 0.000 2.511 98 H HA 0.116 4.668 4.556 -0.008 0.000 0.346 98 H C -0.277 174.908 175.328 -0.238 0.000 1.128 98 H CA -0.339 55.607 56.048 -0.171 0.000 1.342 98 H CB 1.032 30.753 29.762 -0.068 0.000 1.470 98 H HN 0.452 nan 8.280 nan 0.000 0.546 99 H N 0.064 119.124 119.070 -0.016 0.000 2.505 99 H HA -0.018 4.533 4.556 -0.008 0.000 0.355 99 H C 0.172 175.494 175.328 -0.010 0.000 1.179 99 H CA -0.374 55.651 56.048 -0.039 0.000 1.343 99 H CB 0.601 30.308 29.762 -0.090 0.000 1.501 99 H HN 0.552 nan 8.280 nan 0.000 0.569 100 D N 1.812 122.270 120.400 0.096 0.000 2.450 100 D HA -0.030 4.605 4.640 -0.008 0.000 0.247 100 D C -1.630 174.693 176.300 0.038 0.000 1.162 100 D CA -1.436 52.591 54.000 0.045 0.000 0.879 100 D CB 0.965 41.778 40.800 0.021 0.000 1.163 100 D HN 0.335 nan 8.370 nan 0.000 0.472 101 P HA -0.113 nan 4.420 nan 0.000 0.222 101 P C 1.377 178.673 177.300 -0.008 0.000 1.142 101 P CA 0.830 63.938 63.100 0.013 0.000 0.788 101 P CB -0.152 31.553 31.700 0.009 0.000 0.767 102 I N -4.805 115.757 120.570 -0.013 0.000 2.916 102 I HA -0.123 4.043 4.170 -0.008 0.000 0.267 102 I C 1.453 177.548 176.117 -0.036 0.000 1.263 102 I CA 1.325 62.614 61.300 -0.018 0.000 1.471 102 I CB -0.749 37.249 38.000 -0.003 0.000 1.089 102 I HN -0.087 nan 8.210 nan 0.000 0.468 103 L N 0.930 122.123 121.223 -0.050 0.000 2.509 103 L HA 0.162 4.497 4.340 -0.008 0.000 0.222 103 L C 0.703 177.515 176.870 -0.096 0.000 1.123 103 L CA 0.165 54.945 54.840 -0.100 0.000 0.856 103 L CB -0.569 41.412 42.059 -0.131 0.000 0.985 103 L HN 0.335 nan 8.230 nan 0.000 0.456 104 N N -0.291 118.373 118.700 -0.060 0.000 2.399 104 N HA 0.259 4.995 4.740 -0.008 0.000 0.250 104 N C 1.030 176.510 175.510 -0.050 0.000 1.272 104 N CA 0.479 53.499 53.050 -0.049 0.000 0.928 104 N CB 0.410 38.882 38.487 -0.025 0.000 1.158 104 N HN 0.110 nan 8.380 nan 0.000 0.463 105 G N -0.029 108.748 108.800 -0.040 0.000 2.153 105 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.252 105 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.252 105 G C -0.334 174.538 174.900 -0.047 0.000 0.994 105 G CA 0.022 45.101 45.100 -0.036 0.000 0.698 105 G HN 0.346 nan 8.290 nan 0.000 0.521 106 L N -0.463 120.726 121.223 -0.056 0.000 2.298 106 L HA 0.471 4.807 4.340 -0.008 0.000 0.284 106 L C 1.787 178.645 176.870 -0.020 0.000 1.013 106 L CA -1.138 53.661 54.840 -0.067 0.000 0.824 106 L CB 1.295 43.285 42.059 -0.115 0.000 1.221 106 L HN 0.047 nan 8.230 nan 0.000 0.418 107 R N 1.155 121.659 120.500 0.005 0.000 2.152 107 R HA -0.134 4.202 4.340 -0.008 0.000 0.232 107 R C 1.072 177.410 176.300 0.063 0.000 1.117 107 R CA 1.462 57.582 56.100 0.034 0.000 0.981 107 R CB -0.074 30.253 30.300 0.045 0.000 0.870 107 R HN 0.753 nan 8.270 nan 0.000 0.451 108 D N 0.299 120.756 120.400 0.094 0.000 2.349 108 D HA -0.049 4.587 4.640 -0.008 0.000 0.224 108 D C 0.537 176.960 176.300 0.205 0.000 1.029 108 D CA 0.219 54.319 54.000 0.166 0.000 0.879 108 D CB 0.211 41.167 40.800 0.260 0.000 0.906 108 D HN 0.076 nan 8.370 nan 0.000 0.528 109 V N 0.213 120.193 119.914 0.111 0.000 2.483 109 V HA 0.461 4.577 4.120 -0.008 0.000 0.297 109 V C -1.040 175.068 176.094 0.024 0.000 1.027 109 V CA -0.360 61.997 62.300 0.095 0.000 0.855 109 V CB 1.789 33.608 31.823 -0.006 0.000 0.995 109 V HN -0.037 nan 8.190 nan 0.000 0.424 110 T N 8.571 123.149 114.554 0.041 0.000 2.767 110 T HA 0.600 4.945 4.350 -0.008 0.000 0.284 110 T C -0.277 174.390 174.700 -0.056 0.000 0.973 110 T CA -0.218 61.883 62.100 0.002 0.000 0.996 110 T CB 0.943 69.831 68.868 0.034 0.000 0.927 110 T HN 0.656 nan 8.240 nan 0.000 0.456 111 L N 3.492 124.649 121.223 -0.110 0.000 2.295 111 L HA 0.720 5.055 4.340 -0.008 0.000 0.285 111 L C -0.535 176.283 176.870 -0.088 0.000 1.035 111 L CA -1.049 53.664 54.840 -0.210 0.000 0.806 111 L CB 1.456 43.357 42.059 -0.264 0.000 1.214 111 L HN 0.311 nan 8.230 nan 0.000 0.426 112 V N 1.481 121.371 119.914 -0.039 0.000 2.588 112 V HA 0.351 4.466 4.120 -0.008 0.000 0.304 112 V C -0.084 175.983 176.094 -0.046 0.000 1.042 112 V CA -0.480 61.813 62.300 -0.012 0.000 0.877 112 V CB 2.114 33.974 31.823 0.061 0.000 0.996 112 V HN 0.741 nan 8.190 nan 0.000 0.425 113 T N 5.971 120.441 114.554 -0.141 0.000 3.029 113 T HA 0.565 4.910 4.350 -0.008 0.000 0.346 113 T C -0.233 174.301 174.700 -0.276 0.000 1.211 113 T CA -0.476 61.476 62.100 -0.246 0.000 1.009 113 T CB -0.207 68.463 68.868 -0.330 0.000 1.084 113 T HN 0.433 nan 8.240 nan 0.000 0.536 114 R N 1.746 122.036 120.500 -0.351 0.000 2.561 114 R HA 0.310 4.645 4.340 -0.008 0.000 0.266 114 R C -1.724 174.338 176.300 -0.397 0.000 1.091 114 R CA -0.754 55.102 56.100 -0.407 0.000 0.927 114 R CB 1.422 31.387 30.300 -0.558 0.000 1.240 114 R HN 0.380 nan 8.270 nan 0.000 0.449 115 F N 2.349 122.211 119.950 -0.147 0.000 2.424 115 F HA 0.203 4.726 4.527 -0.005 0.000 0.356 115 F C 1.109 176.842 175.800 -0.111 0.000 1.110 115 F CA -0.703 57.246 58.000 -0.084 0.000 1.161 115 F CB 1.101 40.071 39.000 -0.050 0.000 1.115 115 F HN 0.151 nan 8.300 nan 0.000 0.507 116 V N 1.386 121.396 119.914 0.160 0.000 2.686 116 V HA 0.554 4.669 4.120 -0.008 0.000 0.295 116 V C -0.556 175.641 176.094 0.171 0.000 1.055 116 V CA -0.547 61.859 62.300 0.177 0.000 1.050 116 V CB 1.039 33.024 31.823 0.271 0.000 0.984 116 V HN 0.731 nan 8.190 nan 0.000 0.482 117 D N 1.304 121.819 120.400 0.192 0.000 2.523 117 D HA 0.268 4.903 4.640 -0.008 0.000 0.236 117 D C 0.673 177.059 176.300 0.143 0.000 1.094 117 D CA -0.391 53.688 54.000 0.132 0.000 0.942 117 D CB 1.548 42.407 40.800 0.099 0.000 1.447 117 D HN 0.624 nan 8.370 nan 0.000 0.479 118 E N -0.041 120.212 120.200 0.088 0.000 2.097 118 E HA -0.349 3.997 4.350 -0.008 0.000 0.196 118 E C 1.366 178.002 176.600 0.059 0.000 1.000 118 E CA 1.527 57.964 56.400 0.062 0.000 0.804 118 E CB 0.144 29.866 29.700 0.037 0.000 0.740 118 E HN 0.641 nan 8.360 nan 0.000 0.454 119 E N -0.564 119.680 120.200 0.074 0.000 2.077 119 E HA -0.245 4.100 4.350 -0.008 0.000 0.193 119 E C 2.002 178.650 176.600 0.081 0.000 0.989 119 E CA 1.280 57.720 56.400 0.066 0.000 0.800 119 E CB -0.323 29.423 29.700 0.076 0.000 0.746 119 E HN 0.425 nan 8.360 nan 0.000 0.452 120 Y N 1.254 121.569 120.300 0.026 0.000 2.200 120 Y HA -0.138 4.405 4.550 -0.012 0.000 0.290 120 Y C 2.069 177.986 175.900 0.028 0.000 1.137 120 Y CA 1.383 59.501 58.100 0.030 0.000 1.163 120 Y CB -0.268 38.217 38.460 0.042 0.000 0.988 120 Y HN 0.022 nan 8.280 nan 0.000 0.518 121 L N -0.025 121.184 121.223 -0.023 0.000 2.079 121 L HA -0.277 4.058 4.340 -0.008 0.000 0.210 121 L C 2.576 179.367 176.870 -0.131 0.000 1.081 121 L CA 1.622 56.412 54.840 -0.083 0.000 0.752 121 L CB -0.515 41.553 42.059 0.015 0.000 0.896 121 L HN 0.204 nan 8.230 nan 0.000 0.433 122 R N -0.194 120.253 120.500 -0.089 0.000 2.075 122 R HA -0.127 4.209 4.340 -0.008 0.000 0.232 122 R C 2.572 178.804 176.300 -0.114 0.000 1.126 122 R CA 1.687 57.739 56.100 -0.081 0.000 0.963 122 R CB -0.660 29.613 30.300 -0.045 0.000 0.858 122 R HN 0.506 nan 8.270 nan 0.000 0.435 123 S N 1.923 117.528 115.700 -0.158 0.000 2.368 123 S HA -0.113 4.353 4.470 -0.008 0.000 0.224 123 S C 2.251 176.730 174.600 -0.202 0.000 1.029 123 S CA 1.204 59.307 58.200 -0.161 0.000 0.988 123 S CB -0.630 62.484 63.200 -0.143 0.000 0.838 123 S HN 0.525 nan 8.310 nan 0.000 0.462 124 I N -0.478 119.889 120.570 -0.338 0.000 2.546 124 I HA 0.079 4.244 4.170 -0.008 0.000 0.255 124 I C 2.323 178.365 176.117 -0.126 0.000 1.163 124 I CA 1.636 62.783 61.300 -0.256 0.000 1.457 124 I CB -0.353 37.441 38.000 -0.343 0.000 1.092 124 I HN 0.166 nan 8.210 nan 0.000 0.434 125 K N 2.269 122.600 120.400 -0.115 0.000 2.026 125 K HA -0.132 4.183 4.320 -0.008 0.000 0.208 125 K C 1.996 178.579 176.600 -0.028 0.000 1.048 125 K CA 1.859 58.111 56.287 -0.058 0.000 0.929 125 K CB -0.268 32.195 32.500 -0.062 0.000 0.713 125 K HN 0.370 nan 8.250 nan 0.000 0.439 126 K N 0.468 120.836 120.400 -0.053 0.000 2.097 126 K HA -0.191 4.125 4.320 -0.008 0.000 0.206 126 K C 2.234 178.842 176.600 0.014 0.000 1.049 126 K CA 1.788 58.052 56.287 -0.038 0.000 0.933 126 K CB -0.136 32.330 32.500 -0.056 0.000 0.717 126 K HN 0.534 nan 8.250 nan 0.000 0.442 127 Q N 0.362 120.155 119.800 -0.012 0.000 2.245 127 Q HA -0.084 4.252 4.340 -0.008 0.000 0.201 127 Q C 1.751 177.761 176.000 0.018 0.000 0.955 127 Q CA 0.798 56.602 55.803 0.003 0.000 0.870 127 Q CB 0.042 28.768 28.738 -0.020 0.000 0.945 127 Q HN 0.100 nan 8.270 nan 0.000 0.461 128 L N 1.092 122.324 121.223 0.016 0.000 2.179 128 L HA 0.019 4.354 4.340 -0.008 0.000 0.208 128 L C 1.342 178.230 176.870 0.029 0.000 1.096 128 L CA 1.016 55.864 54.840 0.012 0.000 0.779 128 L CB -1.479 40.580 42.059 0.000 0.000 0.922 128 L HN 0.446 nan 8.230 nan 0.000 0.443 129 H N 3.429 122.478 119.070 -0.035 0.000 3.173 129 H HA -0.060 4.492 4.556 -0.007 0.000 0.311 129 H C -1.526 173.787 175.328 -0.025 0.000 0.972 129 H CA -0.377 55.653 56.048 -0.030 0.000 1.384 129 H CB 0.901 30.645 29.762 -0.030 0.000 1.349 129 H HN 0.086 nan 8.280 nan 0.000 0.582 130 P HA 0.157 nan 4.420 nan 0.000 0.257 130 P C -0.597 176.594 177.300 -0.181 0.000 1.737 130 P CA -0.420 62.375 63.100 -0.508 0.000 1.130 130 P CB 0.169 31.486 31.700 -0.638 0.000 1.572 131 S N 1.197 116.832 115.700 -0.108 0.000 2.585 131 S HA 0.202 4.667 4.470 -0.008 0.000 0.273 131 S C 0.519 175.090 174.600 -0.049 0.000 1.339 131 S CA -0.308 57.848 58.200 -0.073 0.000 1.028 131 S CB 0.698 63.861 63.200 -0.062 0.000 0.906 131 S HN 0.056 nan 8.310 nan 0.000 0.528 132 K N 2.138 122.506 120.400 -0.052 0.000 2.322 132 K HA 0.354 4.669 4.320 -0.008 0.000 0.283 132 K C -0.324 176.248 176.600 -0.047 0.000 1.042 132 K CA 0.120 56.383 56.287 -0.041 0.000 0.958 132 K CB 0.405 32.878 32.500 -0.046 0.000 0.984 132 K HN 0.496 nan 8.250 nan 0.000 0.473 133 I N 4.161 124.713 120.570 -0.029 0.000 2.412 133 I HA 0.361 4.527 4.170 -0.008 0.000 0.296 133 I C 0.187 176.299 176.117 -0.007 0.000 0.987 133 I CA -0.743 60.541 61.300 -0.027 0.000 1.180 133 I CB 1.181 39.173 38.000 -0.014 0.000 1.340 133 I HN 0.295 nan 8.210 nan 0.000 0.455 134 I N 6.604 127.163 120.570 -0.019 0.000 2.382 134 I HA 0.287 4.452 4.170 -0.008 0.000 0.286 134 I C -0.758 175.400 176.117 0.068 0.000 1.002 134 I CA -0.699 60.620 61.300 0.030 0.000 1.135 134 I CB 1.853 39.819 38.000 -0.056 0.000 1.288 134 I HN 0.343 nan 8.210 nan 0.000 0.448 135 L N 8.642 129.936 121.223 0.117 0.000 2.307 135 L HA 0.631 4.966 4.340 -0.008 0.000 0.282 135 L C -0.920 175.987 176.870 0.062 0.000 1.051 135 L CA 0.107 54.999 54.840 0.086 0.000 0.804 135 L CB 1.005 43.104 42.059 0.067 0.000 1.197 135 L HN 0.415 nan 8.230 nan 0.000 0.431 136 I N 4.172 124.732 120.570 -0.017 0.000 2.447 136 I HA 0.359 4.524 4.170 -0.008 0.000 0.287 136 I C -0.642 175.328 176.117 -0.246 0.000 1.023 136 I CA -0.393 60.778 61.300 -0.216 0.000 1.083 136 I CB 1.968 39.702 38.000 -0.443 0.000 1.245 136 I HN 0.648 nan 8.210 nan 0.000 0.434 137 S N 3.757 119.364 115.700 -0.156 0.000 2.502 137 S HA 0.432 4.898 4.470 -0.008 0.000 0.304 137 S C -0.601 174.015 174.600 0.026 0.000 1.097 137 S CA -0.350 57.841 58.200 -0.015 0.000 1.045 137 S CB 1.297 64.530 63.200 0.054 0.000 1.019 137 S HN 0.686 nan 8.310 nan 0.000 0.481 138 D N 3.324 123.810 120.400 0.144 0.000 2.760 138 D HA 0.166 4.802 4.640 -0.008 0.000 0.314 138 D C 0.201 176.614 176.300 0.188 0.000 1.464 138 D CA -0.247 53.866 54.000 0.188 0.000 0.797 138 D CB 0.561 41.539 40.800 0.296 0.000 1.149 138 D HN 0.485 nan 8.370 nan 0.000 0.455 139 V N -1.666 118.343 119.914 0.159 0.000 2.872 139 V HA 0.751 4.866 4.120 -0.008 0.000 0.307 139 V C 0.323 176.463 176.094 0.077 0.000 1.072 139 V CA -0.309 62.069 62.300 0.130 0.000 1.148 139 V CB 0.522 32.411 31.823 0.109 0.000 0.954 139 V HN 0.278 nan 8.190 nan 0.000 0.490 140 R N 2.038 122.573 120.500 0.058 0.000 2.628 140 R HA 0.853 5.189 4.340 -0.008 0.000 0.288 140 R C 0.235 176.517 176.300 -0.030 0.000 0.980 140 R CA -0.064 56.042 56.100 0.012 0.000 0.891 140 R CB 0.650 30.971 30.300 0.035 0.000 1.188 140 R HN 1.963 nan 8.270 nan 0.000 0.450 149 S N -1.159 114.472 115.700 -0.114 0.000 2.645 149 S HA 0.317 4.782 4.470 -0.008 0.000 0.266 149 S C 0.909 175.393 174.600 -0.193 0.000 1.258 149 S CA 0.400 58.526 58.200 -0.123 0.000 0.990 149 S CB 0.770 63.909 63.200 -0.102 0.000 0.967 149 S HN 0.422 nan 8.310 nan 0.000 0.556 150 T N 1.497 115.930 114.554 -0.202 0.000 2.833 150 T HA -0.050 4.295 4.350 -0.008 0.000 0.269 150 T C 2.100 176.625 174.700 -0.292 0.000 1.054 150 T CA 1.540 63.477 62.100 -0.272 0.000 1.135 150 T CB -0.872 67.844 68.868 -0.253 0.000 0.869 150 T HN 0.800 nan 8.240 nan 0.000 0.466 151 A N 1.843 124.528 122.820 -0.226 0.000 1.902 151 A HA -0.139 4.177 4.320 -0.008 0.000 0.217 151 A C 2.123 179.568 177.584 -0.231 0.000 1.181 151 A CA 1.612 53.521 52.037 -0.214 0.000 0.623 151 A CB -0.524 18.384 19.000 -0.152 0.000 0.818 151 A HN 0.336 nan 8.150 nan 0.000 0.443 152 D N 0.203 120.471 120.400 -0.220 0.000 2.097 152 D HA -0.110 4.526 4.640 -0.008 0.000 0.195 152 D C 2.039 178.141 176.300 -0.329 0.000 0.989 152 D CA 1.062 54.925 54.000 -0.229 0.000 0.827 152 D CB -0.416 40.271 40.800 -0.188 0.000 0.966 152 D HN 0.439 nan 8.370 nan 0.000 0.456 153 L N 0.507 121.496 121.223 -0.390 0.000 1.990 153 L HA -0.195 4.140 4.340 -0.008 0.000 0.213 153 L C 2.688 179.073 176.870 -0.808 0.000 1.072 153 L CA 0.944 55.414 54.840 -0.616 0.000 0.755 153 L CB -0.613 41.184 42.059 -0.437 0.000 0.889 153 L HN 0.060 nan 8.230 nan 0.000 0.432 154 L N -0.933 119.952 121.223 -0.562 0.000 2.043 154 L HA -0.266 4.069 4.340 -0.008 0.000 0.212 154 L C 2.841 179.505 176.870 -0.344 0.000 1.075 154 L CA 1.468 56.000 54.840 -0.513 0.000 0.752 154 L CB -0.659 41.106 42.059 -0.490 0.000 0.891 154 L HN 0.274 nan 8.230 nan 0.000 0.432 155 S N -0.137 115.382 115.700 -0.302 0.000 2.382 155 S HA -0.173 4.293 4.470 -0.008 0.000 0.228 155 S C 1.658 176.140 174.600 -0.197 0.000 1.027 155 S CA 1.699 59.777 58.200 -0.203 0.000 0.991 155 S CB -0.302 62.791 63.200 -0.179 0.000 0.823 155 S HN 0.491 nan 8.310 nan 0.000 0.469 156 N N -0.790 117.720 118.700 -0.317 0.000 2.084 156 N HA -0.107 4.628 4.740 -0.008 0.000 0.190 156 N C 1.434 176.851 175.510 -0.156 0.000 1.030 156 N CA 1.638 54.521 53.050 -0.279 0.000 0.849 156 N CB -0.268 37.959 38.487 -0.433 0.000 1.012 156 N HN 0.391 nan 8.380 nan 0.000 0.423 157 Y N 1.131 121.416 120.300 -0.024 0.000 2.274 157 Y HA -0.037 4.508 4.550 -0.008 0.000 0.290 157 Y C 2.393 178.307 175.900 0.023 0.000 1.145 157 Y CA 0.402 58.518 58.100 0.027 0.000 1.203 157 Y CB -0.984 37.509 38.460 0.055 0.000 0.984 157 Y HN 0.086 nan 8.280 nan 0.000 0.533 158 A N -0.241 122.632 122.820 0.089 0.000 1.898 158 A HA -0.134 4.182 4.320 -0.008 0.000 0.216 158 A C 2.257 179.872 177.584 0.052 0.000 1.181 158 A CA 1.450 53.524 52.037 0.062 0.000 0.620 158 A CB -1.028 17.973 19.000 0.001 0.000 0.819 158 A HN 0.369 nan 8.150 nan 0.000 0.442 159 L N 0.003 121.243 121.223 0.030 0.000 2.046 159 L HA -0.190 4.145 4.340 -0.008 0.000 0.208 159 L C 2.486 179.395 176.870 0.065 0.000 1.077 159 L CA 2.212 57.075 54.840 0.038 0.000 0.747 159 L CB -0.746 41.327 42.059 0.024 0.000 0.896 159 L HN 0.500 nan 8.230 nan 0.000 0.432 160 Q N -0.724 119.132 119.800 0.093 0.000 2.124 160 Q HA -0.201 4.135 4.340 -0.008 0.000 0.202 160 Q C 1.830 177.879 176.000 0.082 0.000 0.977 160 Q CA 1.640 57.507 55.803 0.105 0.000 0.850 160 Q CB -0.261 28.572 28.738 0.160 0.000 0.901 160 Q HN 0.574 nan 8.270 nan 0.000 0.429 161 N N 0.058 118.810 118.700 0.088 0.000 2.270 161 N HA -0.094 4.641 4.740 -0.008 0.000 0.181 161 N C 1.656 177.184 175.510 0.030 0.000 1.016 161 N CA 0.604 53.691 53.050 0.062 0.000 0.870 161 N CB -0.236 38.299 38.487 0.081 0.000 0.979 161 N HN 0.008 nan 8.380 nan 0.000 0.431 162 V N 1.010 120.944 119.914 0.034 0.000 2.667 162 V HA -0.058 4.057 4.120 -0.008 0.000 0.252 162 V C 2.051 178.152 176.094 0.011 0.000 1.065 162 V CA 0.982 63.292 62.300 0.018 0.000 1.083 162 V CB -0.280 31.557 31.823 0.024 0.000 0.692 162 V HN 0.258 nan 8.190 nan 0.000 0.468 163 M N -0.950 118.665 119.600 0.024 0.000 2.117 163 M HA -0.153 4.322 4.480 -0.008 0.000 0.262 163 M C 2.026 178.315 176.300 -0.018 0.000 1.065 163 M CA 2.058 57.371 55.300 0.021 0.000 1.114 163 M CB -0.362 32.266 32.600 0.046 0.000 1.361 163 M HN 0.259 nan 8.290 nan 0.000 0.408 164 I N -0.314 120.234 120.570 -0.038 0.000 2.252 164 I HA -0.242 3.923 4.170 -0.008 0.000 0.245 164 I C 2.485 178.517 176.117 -0.141 0.000 1.102 164 I CA 1.379 62.605 61.300 -0.123 0.000 1.385 164 I CB -0.409 37.507 38.000 -0.141 0.000 1.064 164 I HN 0.314 nan 8.210 nan 0.000 0.414 165 S N 0.911 116.560 115.700 -0.084 0.000 2.387 165 S HA -0.031 4.434 4.470 -0.008 0.000 0.226 165 S C 1.940 176.501 174.600 -0.064 0.000 1.026 165 S CA 0.835 58.990 58.200 -0.075 0.000 0.972 165 S CB -0.539 62.634 63.200 -0.045 0.000 0.814 165 S HN 0.378 nan 8.310 nan 0.000 0.477 166 I N 0.520 121.060 120.570 -0.049 0.000 2.339 166 I HA -0.011 4.154 4.170 -0.008 0.000 0.245 166 I C 1.901 177.987 176.117 -0.051 0.000 1.096 166 I CA 0.592 61.866 61.300 -0.044 0.000 1.408 166 I CB -0.223 37.759 38.000 -0.030 0.000 1.092 166 I HN 0.215 nan 8.210 nan 0.000 0.423 167 L N 0.263 121.455 121.223 -0.052 0.000 2.156 167 L HA -0.044 4.292 4.340 -0.008 0.000 0.208 167 L C 1.042 177.872 176.870 -0.066 0.000 1.095 167 L CA 0.958 55.769 54.840 -0.049 0.000 0.770 167 L CB -1.419 40.621 42.059 -0.033 0.000 0.914 167 L HN 0.413 nan 8.230 nan 0.000 0.439 168 N N 0.488 119.122 118.700 -0.109 0.000 2.667 168 N HA -0.134 4.601 4.740 -0.008 0.000 0.263 168 N C -2.189 173.244 175.510 -0.129 0.000 1.038 168 N CA -0.164 52.798 53.050 -0.146 0.000 0.749 168 N CB -0.130 38.303 38.487 -0.090 0.000 0.892 168 N HN 0.199 nan 8.380 nan 0.000 0.546 169 P HA 0.046 nan 4.420 nan 0.000 0.274 169 P C 1.168 178.491 177.300 0.038 0.000 1.246 169 P CA -0.270 62.802 63.100 -0.047 0.000 0.795 169 P CB 1.065 32.764 31.700 -0.001 0.000 1.006 170 V N -2.240 117.745 119.914 0.119 0.000 3.129 170 V HA 0.428 4.544 4.120 -0.008 0.000 0.259 170 V C 0.654 176.936 176.094 0.313 0.000 1.116 170 V CA 1.097 63.507 62.300 0.183 0.000 1.127 170 V CB -0.995 30.870 31.823 0.071 0.000 0.742 170 V HN 0.766 nan 8.190 nan 0.000 0.474 171 A N 0.010 123.041 122.820 0.353 0.000 2.601 171 A HA 0.832 5.147 4.320 -0.008 0.000 0.291 171 A C -0.508 177.350 177.584 0.456 0.000 1.075 171 A CA 0.123 52.376 52.037 0.359 0.000 0.671 171 A CB 1.379 20.494 19.000 0.193 0.000 1.277 171 A HN 1.346 nan 8.150 nan 0.000 0.417 172 S N -0.395 115.556 115.700 0.419 0.000 2.537 172 S HA 0.796 5.262 4.470 -0.008 0.000 0.270 172 S C -0.860 173.597 174.600 -0.238 0.000 1.142 172 S CA -0.040 58.283 58.200 0.205 0.000 0.870 172 S CB 1.513 64.869 63.200 0.259 0.000 1.112 172 S HN 2.012 nan 8.310 nan 0.000 0.466 173 S N 2.036 117.463 115.700 -0.455 0.000 2.552 173 S HA 0.724 5.189 4.470 -0.008 0.000 0.314 173 S C -1.113 173.337 174.600 -0.250 0.000 1.099 173 S CA -0.716 57.097 58.200 -0.645 0.000 1.070 173 S CB -0.046 62.570 63.200 -0.974 0.000 0.998 173 S HN 0.706 nan 8.310 nan 0.000 0.474 174 L N 3.932 125.077 121.223 -0.131 0.000 2.381 174 L HA 0.576 4.911 4.340 -0.008 0.000 0.268 174 L C 0.052 176.966 176.870 0.073 0.000 0.997 174 L CA -1.019 53.818 54.840 -0.006 0.000 0.818 174 L CB 1.953 44.029 42.059 0.028 0.000 1.310 174 L HN 0.563 nan 8.230 nan 0.000 0.416 175 K N 2.613 123.094 120.400 0.136 0.000 2.401 175 K HA 0.087 4.403 4.320 -0.008 0.000 0.278 175 K C -1.346 175.466 176.600 0.352 0.000 1.018 175 K CA -0.094 56.311 56.287 0.197 0.000 0.981 175 K CB 0.882 33.496 32.500 0.191 0.000 0.933 175 K HN 0.679 nan 8.250 nan 0.000 0.477 176 W N 6.611 127.926 121.300 0.026 0.000 2.934 176 W HA 0.273 4.927 4.660 -0.010 0.000 0.333 176 W C -1.696 174.765 176.519 -0.097 0.000 1.035 176 W CA -0.832 56.463 57.345 -0.083 0.000 1.256 176 W CB 1.069 30.425 29.460 -0.174 0.000 1.306 176 W HN 0.546 nan 8.180 nan 0.000 0.430 177 R N 5.569 125.750 120.500 -0.530 0.000 2.483 177 R HA 0.313 4.648 4.340 -0.008 0.000 0.303 177 R C -0.847 174.845 176.300 -1.014 0.000 0.987 177 R CA -0.350 55.302 56.100 -0.747 0.000 0.881 177 R CB 1.620 31.759 30.300 -0.269 0.000 1.177 177 R HN 0.542 nan 8.270 nan 0.000 0.451 178 C N 6.382 124.837 119.300 -1.409 0.000 2.648 178 C HA 0.310 4.766 4.460 -0.008 0.000 0.419 178 C C -1.865 172.913 174.990 -0.352 0.000 1.352 178 C CA -1.265 57.196 59.018 -0.928 0.000 1.816 178 C CB 0.013 27.204 27.740 -0.916 0.000 2.598 178 C HN 0.587 nan 8.230 nan 0.000 0.598 179 P HA 0.129 nan 4.420 nan 0.000 0.271 179 P C -0.721 176.530 177.300 -0.082 0.000 1.233 179 P CA 0.061 63.006 63.100 -0.258 0.000 0.789 179 P CB 0.213 31.828 31.700 -0.142 0.000 0.951 180 F N 1.948 121.960 119.950 0.103 0.000 2.495 180 F HA 0.136 4.661 4.527 -0.004 0.000 0.365 180 F C -0.806 175.136 175.800 0.237 0.000 1.090 180 F CA -2.133 55.922 58.000 0.091 0.000 1.235 180 F CB -0.878 38.120 39.000 -0.003 0.000 1.119 180 F HN 0.340 nan 8.300 nan 0.000 0.562 181 P HA -0.213 nan 4.420 nan 0.000 0.216 181 P C 0.820 178.282 177.300 0.269 0.000 1.150 181 P CA 1.755 65.010 63.100 0.260 0.000 0.843 181 P CB 0.011 31.755 31.700 0.074 0.000 0.787 182 D N -0.666 119.871 120.400 0.228 0.000 2.378 182 D HA -0.135 4.500 4.640 -0.008 0.000 0.227 182 D C 1.155 177.578 176.300 0.205 0.000 1.012 182 D CA 0.644 54.752 54.000 0.181 0.000 0.905 182 D CB -0.680 40.195 40.800 0.124 0.000 0.895 182 D HN 0.310 nan 8.370 nan 0.000 0.532 183 Q N -0.652 119.306 119.800 0.264 0.000 2.141 183 Q HA 0.097 4.433 4.340 -0.008 0.000 0.248 183 Q C -0.444 175.664 176.000 0.181 0.000 0.834 183 Q CA -0.570 55.345 55.803 0.187 0.000 1.096 183 Q CB 0.616 29.447 28.738 0.155 0.000 1.189 183 Q HN 0.314 nan 8.270 nan 0.000 0.471 184 W N 0.734 122.070 121.300 0.061 0.000 2.210 184 W HA 0.067 4.727 4.660 0.000 0.000 0.330 184 W C 0.112 176.662 176.519 0.051 0.000 1.334 184 W CA 0.725 58.110 57.345 0.067 0.000 1.227 184 W CB 0.575 30.083 29.460 0.081 0.000 1.178 184 W HN 0.266 nan 8.180 nan 0.000 0.560 185 I N 3.033 123.290 120.570 -0.522 0.000 3.443 185 I HA 0.007 4.173 4.170 -0.008 0.000 0.277 185 I C -0.276 175.701 176.117 -0.235 0.000 1.169 185 I CA 0.686 61.816 61.300 -0.282 0.000 1.419 185 I CB 0.430 38.260 38.000 -0.285 0.000 1.331 185 I HN 0.231 nan 8.210 nan 0.000 0.458 186 K N -0.105 120.015 120.400 -0.466 0.000 2.625 186 K HA 0.322 4.637 4.320 -0.008 0.000 0.284 186 K C -1.878 174.800 176.600 0.130 0.000 0.984 186 K CA -0.887 55.380 56.287 -0.035 0.000 0.865 186 K CB 1.101 33.614 32.500 0.021 0.000 1.468 186 K HN -0.311 nan 8.250 nan 0.000 0.407 187 D N 1.097 121.789 120.400 0.486 0.000 2.362 187 D HA 0.424 5.059 4.640 -0.008 0.000 0.242 187 D C -0.303 176.255 176.300 0.431 0.000 1.132 187 D CA 0.356 54.680 54.000 0.539 0.000 0.907 187 D CB 0.297 41.283 40.800 0.310 0.000 1.195 187 D HN 0.452 nan 8.370 nan 0.000 0.429 188 F N -1.269 118.741 119.950 0.101 0.000 2.789 188 F HA 0.575 5.100 4.527 -0.005 0.000 0.319 188 F C -1.704 174.050 175.800 -0.077 0.000 1.168 188 F CA -1.395 56.659 58.000 0.090 0.000 0.934 188 F CB 0.684 39.739 39.000 0.092 0.000 1.375 188 F HN 0.088 nan 8.300 nan 0.000 0.480 189 Y N 2.112 122.459 120.300 0.078 0.000 2.377 189 Y HA 0.729 5.273 4.550 -0.010 0.000 0.339 189 Y C 0.171 176.036 175.900 -0.058 0.000 1.011 189 Y CA -1.250 56.812 58.100 -0.063 0.000 1.093 189 Y CB 1.801 40.261 38.460 0.001 0.000 1.201 189 Y HN 0.716 nan 8.280 nan 0.000 0.455 190 I N 0.502 120.996 120.570 -0.127 0.000 2.846 190 I HA 0.768 4.933 4.170 -0.008 0.000 0.307 190 I C -3.006 173.037 176.117 -0.123 0.000 1.053 190 I CA -3.124 58.036 61.300 -0.234 0.000 1.050 190 I CB 2.353 39.899 38.000 -0.756 0.000 1.239 190 I HN 0.260 nan 8.210 nan 0.000 0.439 191 P HA 0.053 nan 4.420 nan 0.000 0.272 191 P C -0.977 176.310 177.300 -0.022 0.000 1.223 191 P CA 0.102 63.215 63.100 0.021 0.000 0.784 191 P CB 0.273 32.025 31.700 0.086 0.000 0.923 192 H N 1.456 120.506 119.070 -0.033 0.000 2.803 192 H HA 0.451 5.002 4.556 -0.009 0.000 0.330 192 H C 0.095 175.379 175.328 -0.073 0.000 1.057 192 H CA 0.557 56.573 56.048 -0.054 0.000 1.458 192 H CB 0.072 29.819 29.762 -0.024 0.000 1.470 192 H HN 0.606 nan 8.280 nan 0.000 0.560 193 G N 3.564 111.990 108.800 -0.623 0.000 2.488 193 G HA2 0.057 4.013 3.960 -0.008 0.000 0.301 193 G HA3 0.057 4.013 3.960 -0.008 0.000 0.301 193 G C -1.495 173.220 174.900 -0.309 0.000 1.339 193 G CA -1.125 43.724 45.100 -0.418 0.000 0.803 193 G HN 0.667 nan 8.290 nan 0.000 0.482 194 N N 0.795 119.427 118.700 -0.112 0.000 2.514 194 N HA 0.373 5.109 4.740 -0.008 0.000 0.277 194 N C -0.386 175.270 175.510 0.243 0.000 1.126 194 N CA -0.470 52.609 53.050 0.048 0.000 0.978 194 N CB 1.025 39.560 38.487 0.079 0.000 1.106 194 N HN 0.138 nan 8.380 nan 0.000 0.461 195 K N 2.684 123.306 120.400 0.371 0.000 2.180 195 K HA 0.108 4.423 4.320 -0.008 0.000 0.250 195 K C -0.292 176.573 176.600 0.442 0.000 1.135 195 K CA -0.064 56.464 56.287 0.401 0.000 1.037 195 K CB 0.140 32.919 32.500 0.465 0.000 1.624 195 K HN 0.622 nan 8.250 nan 0.000 0.382 196 M N 3.918 123.716 119.600 0.329 0.000 2.246 196 M HA 0.011 4.486 4.480 -0.008 0.000 0.350 196 M C -0.748 175.589 176.300 0.061 0.000 1.406 196 M CA -0.351 54.995 55.300 0.077 0.000 1.089 196 M CB 0.325 33.011 32.600 0.143 0.000 1.782 196 M HN 0.201 nan 8.290 nan 0.000 0.457 197 L N 5.329 126.553 121.223 0.001 0.000 2.417 197 L HA 0.229 4.564 4.340 -0.008 0.000 0.268 197 L C 0.008 176.927 176.870 0.081 0.000 1.158 197 L CA 0.482 55.389 54.840 0.113 0.000 0.819 197 L CB 1.176 43.332 42.059 0.161 0.000 1.112 197 L HN 0.638 nan 8.230 nan 0.000 0.458 198 Q N 4.684 124.529 119.800 0.076 0.000 2.394 198 Q HA 0.364 4.699 4.340 -0.008 0.000 0.259 198 Q C -2.207 173.740 176.000 -0.089 0.000 1.021 198 Q CA -1.845 53.935 55.803 -0.038 0.000 0.805 198 Q CB 1.577 30.317 28.738 0.003 0.000 1.226 198 Q HN 0.385 nan 8.270 nan 0.000 0.476 199 P HA 0.021 nan 4.420 nan 0.000 0.272 199 P C -0.384 176.859 177.300 -0.096 0.000 1.223 199 P CA 0.010 62.897 63.100 -0.356 0.000 0.784 199 P CB 0.381 31.729 31.700 -0.587 0.000 0.923 200 F N -2.607 117.283 119.950 -0.100 0.000 2.988 200 F HA -0.246 4.276 4.527 -0.008 0.000 0.287 200 F C 1.073 176.840 175.800 -0.055 0.000 0.781 200 F CA 0.671 58.621 58.000 -0.084 0.000 1.221 200 F CB -2.403 36.526 39.000 -0.119 0.000 1.392 200 F HN 0.398 nan 8.300 nan 0.000 0.425 201 A N -0.440 122.406 122.820 0.042 0.000 2.346 201 A HA 0.599 4.914 4.320 -0.008 0.000 0.252 201 A C -1.856 175.746 177.584 0.029 0.000 1.089 201 A CA -1.079 50.980 52.037 0.038 0.000 0.797 201 A CB -0.044 18.970 19.000 0.024 0.000 1.047 201 A HN 0.008 nan 8.150 nan 0.000 0.494 202 P HA 0.111 nan 4.420 nan 0.000 0.269 202 P C 0.857 178.147 177.300 -0.017 0.000 1.209 202 P CA 0.175 63.297 63.100 0.037 0.000 0.776 202 P CB 0.543 32.283 31.700 0.067 0.000 0.876 203 S N 0.892 116.555 115.700 -0.062 0.000 2.408 203 S HA -0.245 4.221 4.470 -0.008 0.000 0.241 203 S C 0.868 175.125 174.600 -0.573 0.000 1.080 203 S CA 1.902 59.935 58.200 -0.279 0.000 1.109 203 S CB -0.935 62.132 63.200 -0.221 0.000 0.966 203 S HN 0.557 nan 8.310 nan 0.000 0.449 204 Y N 0.478 120.825 120.300 0.079 0.000 2.696 204 Y HA 0.461 5.006 4.550 -0.008 0.000 0.260 204 Y C 0.735 176.719 175.900 0.139 0.000 1.165 204 Y CA -0.677 57.500 58.100 0.128 0.000 1.189 204 Y CB 0.180 38.758 38.460 0.197 0.000 1.180 204 Y HN 0.057 nan 8.280 nan 0.000 0.538 205 S N 0.800 116.585 115.700 0.142 0.000 2.549 205 S HA 0.475 4.940 4.470 -0.008 0.000 0.279 205 S C 1.038 175.702 174.600 0.107 0.000 1.321 205 S CA 0.168 58.442 58.200 0.125 0.000 1.054 205 S CB 0.848 64.094 63.200 0.077 0.000 0.899 205 S HN 0.427 nan 8.310 nan 0.000 0.497 206 A N 3.778 126.654 122.820 0.093 0.000 2.545 206 A HA 0.314 4.630 4.320 -0.008 0.000 0.277 206 A C 0.458 177.998 177.584 -0.073 0.000 1.301 206 A CA -0.397 51.669 52.037 0.048 0.000 0.935 206 A CB -0.147 18.892 19.000 0.065 0.000 1.093 206 A HN 0.842 nan 8.150 nan 0.000 0.519 207 E N 1.344 121.518 120.200 -0.043 0.000 2.283 207 E HA 0.494 4.839 4.350 -0.008 0.000 0.278 207 E C -0.067 176.518 176.600 -0.024 0.000 1.027 207 E CA -0.352 56.002 56.400 -0.077 0.000 0.843 207 E CB 0.509 30.200 29.700 -0.014 0.000 1.062 207 E HN 0.591 nan 8.360 nan 0.000 0.401 208 M N 2.115 121.699 119.600 -0.027 0.000 2.846 208 M HA 0.645 5.120 4.480 -0.008 0.000 0.282 208 M C -1.114 175.258 176.300 0.120 0.000 1.266 208 M CA -1.189 54.154 55.300 0.072 0.000 0.766 208 M CB 1.819 34.496 32.600 0.129 0.000 1.739 208 M HN 0.143 nan 8.290 nan 0.000 0.442 209 R N 1.414 121.997 120.500 0.138 0.000 2.534 209 R HA 0.642 4.977 4.340 -0.008 0.000 0.301 209 R C -1.544 174.829 176.300 0.122 0.000 0.961 209 R CA -0.853 55.313 56.100 0.110 0.000 0.871 209 R CB 1.492 31.821 30.300 0.047 0.000 1.170 209 R HN 0.729 nan 8.270 nan 0.000 0.446 210 L N 4.092 125.359 121.223 0.072 0.000 2.261 210 L HA 0.385 4.720 4.340 -0.008 0.000 0.289 210 L C -0.775 176.041 176.870 -0.089 0.000 1.059 210 L CA -0.103 54.737 54.840 0.001 0.000 0.816 210 L CB 0.412 42.416 42.059 -0.092 0.000 1.191 210 L HN 0.469 nan 8.230 nan 0.000 0.431 211 L N 4.754 125.946 121.223 -0.052 0.000 2.272 211 L HA 0.595 4.931 4.340 -0.008 0.000 0.289 211 L C -0.111 176.720 176.870 -0.065 0.000 1.032 211 L CA -0.272 54.514 54.840 -0.090 0.000 0.810 211 L CB 1.167 43.287 42.059 0.102 0.000 1.205 211 L HN 0.591 nan 8.230 nan 0.000 0.422 212 S N 4.027 119.674 115.700 -0.089 0.000 2.549 212 S HA 0.697 5.162 4.470 -0.008 0.000 0.280 212 S C -0.544 173.874 174.600 -0.304 0.000 1.109 212 S CA -0.600 57.449 58.200 -0.253 0.000 0.905 212 S CB 2.528 65.477 63.200 -0.418 0.000 1.081 212 S HN 0.388 nan 8.310 nan 0.000 0.477 213 I N 2.369 122.698 120.570 -0.402 0.000 2.436 213 I HA 0.339 4.505 4.170 -0.008 0.000 0.289 213 I C -1.523 174.354 176.117 -0.401 0.000 1.010 213 I CA -0.703 60.436 61.300 -0.268 0.000 1.098 213 I CB 1.404 39.345 38.000 -0.098 0.000 1.266 213 I HN 0.624 nan 8.210 nan 0.000 0.434 214 Y N 4.312 124.642 120.300 0.050 0.000 2.383 214 Y HA 0.335 4.881 4.550 -0.006 0.000 0.344 214 Y C 0.684 176.605 175.900 0.035 0.000 0.986 214 Y CA -0.380 57.745 58.100 0.042 0.000 1.175 214 Y CB 1.087 39.568 38.460 0.034 0.000 1.152 214 Y HN 0.395 nan 8.280 nan 0.000 0.511 215 T N 2.528 117.164 114.554 0.136 0.000 2.925 215 T HA 0.601 4.947 4.350 -0.008 0.000 0.285 215 T C 0.648 175.402 174.700 0.090 0.000 1.021 215 T CA 0.023 62.178 62.100 0.091 0.000 1.042 215 T CB 1.370 70.272 68.868 0.056 0.000 1.037 215 T HN 1.073 nan 8.240 nan 0.000 0.481 216 G N 2.253 111.091 108.800 0.063 0.000 2.598 216 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.269 216 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.269 216 G C 0.301 175.234 174.900 0.055 0.000 1.289 216 G CA 0.509 45.639 45.100 0.049 0.000 0.926 216 G HN 0.914 nan 8.290 nan 0.000 0.567 217 E N 0.131 120.355 120.200 0.040 0.000 2.558 217 E HA 0.208 4.554 4.350 -0.008 0.000 0.205 217 E C 0.237 176.856 176.600 0.032 0.000 1.006 217 E CA -0.214 56.204 56.400 0.029 0.000 0.961 217 E CB 0.045 29.753 29.700 0.013 0.000 1.044 217 E HN 0.459 nan 8.360 nan 0.000 0.465 218 N N 1.680 120.412 118.700 0.053 0.000 2.508 218 N HA 0.354 5.090 4.740 -0.008 0.000 0.285 218 N C -0.845 174.725 175.510 0.100 0.000 1.144 218 N CA -0.219 52.865 53.050 0.056 0.000 0.978 218 N CB 1.275 39.791 38.487 0.048 0.000 1.180 218 N HN 0.112 nan 8.380 nan 0.000 0.484 219 M N 1.367 121.017 119.600 0.083 0.000 2.090 219 M HA 0.314 4.789 4.480 -0.008 0.000 0.277 219 M C -1.355 175.004 176.300 0.097 0.000 0.935 219 M CA -0.719 54.657 55.300 0.126 0.000 0.966 219 M CB 1.062 33.697 32.600 0.058 0.000 1.635 219 M HN 0.518 nan 8.290 nan 0.000 0.446 220 R N 4.657 125.231 120.500 0.124 0.000 2.312 220 R HA 0.762 5.097 4.340 -0.008 0.000 0.311 220 R C -1.792 174.581 176.300 0.123 0.000 1.004 220 R CA -0.235 55.913 56.100 0.079 0.000 0.902 220 R CB 0.953 31.262 30.300 0.016 0.000 1.073 220 R HN 0.790 nan 8.270 nan 0.000 0.457 221 L N 2.344 123.632 121.223 0.109 0.000 2.304 221 L HA 0.669 5.004 4.340 -0.008 0.000 0.268 221 L C -0.311 176.682 176.870 0.205 0.000 1.010 221 L CA -1.082 53.856 54.840 0.163 0.000 0.813 221 L CB 2.423 44.585 42.059 0.171 0.000 1.315 221 L HN 0.868 nan 8.230 nan 0.000 0.445 222 T N -2.056 112.611 114.554 0.189 0.000 2.952 222 T HA 0.397 4.742 4.350 -0.008 0.000 0.305 222 T C -0.714 173.834 174.700 -0.254 0.000 1.064 222 T CA -0.893 61.238 62.100 0.052 0.000 1.008 222 T CB 1.890 70.769 68.868 0.018 0.000 1.078 222 T HN 0.571 nan 8.240 nan 0.000 0.459 223 R N 1.452 121.617 120.500 -0.558 0.000 2.543 223 R HA 0.565 4.901 4.340 -0.008 0.000 0.277 223 R C -0.815 175.162 176.300 -0.538 0.000 1.074 223 R CA -0.524 54.952 56.100 -1.040 0.000 1.076 223 R CB 0.801 30.570 30.300 -0.884 0.000 0.993 223 R HN 0.612 nan 8.270 nan 0.000 0.459 224 V N 5.035 124.607 119.914 -0.571 0.000 2.407 224 V HA 0.403 4.518 4.120 -0.008 0.000 0.291 224 V C -0.326 175.728 176.094 -0.066 0.000 1.018 224 V CA -0.200 61.904 62.300 -0.326 0.000 0.842 224 V CB 1.677 33.228 31.823 -0.453 0.000 0.996 224 V HN 1.047 nan 8.190 nan 0.000 0.426 225 T N 2.644 117.156 114.554 -0.069 0.000 2.937 225 T HA 0.391 4.736 4.350 -0.008 0.000 0.283 225 T C 0.972 175.220 174.700 -0.754 0.000 1.012 225 T CA -0.204 61.798 62.100 -0.163 0.000 0.997 225 T CB 1.559 70.330 68.868 -0.163 0.000 1.136 225 T HN 0.677 nan 8.240 nan 0.000 0.551 226 K N 0.123 119.780 120.400 -1.239 0.000 2.148 226 K HA -0.121 4.194 4.320 -0.008 0.000 0.204 226 K C 2.325 178.544 176.600 -0.634 0.000 1.050 226 K CA 1.663 57.037 56.287 -1.522 0.000 0.942 226 K CB -0.518 31.260 32.500 -1.204 0.000 0.724 226 K HN 0.718 nan 8.250 nan 0.000 0.446 227 S N 0.729 116.194 115.700 -0.392 0.000 2.402 227 S HA -0.135 4.331 4.470 -0.008 0.000 0.229 227 S C 1.416 175.927 174.600 -0.148 0.000 1.021 227 S CA 1.255 59.331 58.200 -0.207 0.000 0.974 227 S CB -0.216 62.898 63.200 -0.145 0.000 0.800 227 S HN 0.281 nan 8.310 nan 0.000 0.484 228 D N 2.471 122.779 120.400 -0.153 0.000 2.117 228 D HA 0.069 4.704 4.640 -0.008 0.000 0.198 228 D C 2.309 178.664 176.300 0.092 0.000 0.982 228 D CA 1.374 55.350 54.000 -0.040 0.000 0.828 228 D CB -0.660 40.156 40.800 0.026 0.000 0.967 228 D HN 0.549 nan 8.370 nan 0.000 0.464 229 A N 0.814 123.636 122.820 0.004 0.000 1.940 229 A HA -0.147 4.168 4.320 -0.008 0.000 0.219 229 A C 2.523 180.179 177.584 0.120 0.000 1.176 229 A CA 1.213 53.325 52.037 0.126 0.000 0.631 229 A CB -0.658 18.341 19.000 -0.002 0.000 0.814 229 A HN 0.155 nan 8.150 nan 0.000 0.446 230 V N 0.873 120.796 119.914 0.014 0.000 2.358 230 V HA -0.248 3.868 4.120 -0.008 0.000 0.246 230 V C 2.443 178.581 176.094 0.073 0.000 1.047 230 V CA 2.018 64.338 62.300 0.034 0.000 1.035 230 V CB -0.982 30.831 31.823 -0.017 0.000 0.658 230 V HN 0.769 nan 8.190 nan 0.000 0.452 231 N N -0.482 118.250 118.700 0.054 0.000 2.084 231 N HA -0.219 4.517 4.740 -0.008 0.000 0.190 231 N C 2.035 177.658 175.510 0.188 0.000 1.030 231 N CA 1.704 54.793 53.050 0.065 0.000 0.849 231 N CB -0.187 38.296 38.487 -0.007 0.000 1.012 231 N HN 0.465 nan 8.380 nan 0.000 0.423 232 Y N 1.661 122.066 120.300 0.174 0.000 2.114 232 Y HA -0.196 4.350 4.550 -0.007 0.000 0.282 232 Y C 2.679 178.678 175.900 0.166 0.000 1.165 232 Y CA 1.752 59.927 58.100 0.125 0.000 1.148 232 Y CB -0.599 37.778 38.460 -0.139 0.000 0.972 232 Y HN 0.275 nan 8.280 nan 0.000 0.504 233 E N 0.268 120.637 120.200 0.281 0.000 2.077 233 E HA -0.227 4.118 4.350 -0.008 0.000 0.193 233 E C 1.941 178.688 176.600 0.244 0.000 0.989 233 E CA 1.495 58.005 56.400 0.182 0.000 0.800 233 E CB -0.031 29.716 29.700 0.080 0.000 0.746 233 E HN 0.431 nan 8.360 nan 0.000 0.452 234 K N -0.023 120.511 120.400 0.223 0.000 2.076 234 K HA -0.054 4.261 4.320 -0.008 0.000 0.204 234 K C 2.254 179.010 176.600 0.259 0.000 1.051 234 K CA 0.724 57.153 56.287 0.236 0.000 0.949 234 K CB 0.076 32.658 32.500 0.137 0.000 0.726 234 K HN -0.027 nan 8.250 nan 0.000 0.443 235 K N 0.542 121.074 120.400 0.221 0.000 2.025 235 K HA -0.014 4.301 4.320 -0.008 0.000 0.207 235 K C 2.057 178.791 176.600 0.223 0.000 1.049 235 K CA 1.103 57.483 56.287 0.154 0.000 0.933 235 K CB -0.130 32.373 32.500 0.006 0.000 0.714 235 K HN 0.138 nan 8.250 nan 0.000 0.438 236 M N -0.278 119.515 119.600 0.321 0.000 2.229 236 M HA -0.142 4.333 4.480 -0.008 0.000 0.264 236 M C 2.171 178.606 176.300 0.225 0.000 1.063 236 M CA 1.270 56.725 55.300 0.259 0.000 1.114 236 M CB -0.960 31.806 32.600 0.276 0.000 1.387 236 M HN 0.072 nan 8.290 nan 0.000 0.420 237 Y N 0.179 120.608 120.300 0.215 0.000 2.200 237 Y HA -0.286 4.259 4.550 -0.008 0.000 0.290 237 Y C 2.571 178.584 175.900 0.188 0.000 1.137 237 Y CA 1.606 59.860 58.100 0.258 0.000 1.163 237 Y CB -0.699 37.948 38.460 0.311 0.000 0.988 237 Y HN 0.273 nan 8.280 nan 0.000 0.518 238 Y N -0.097 120.204 120.300 0.000 0.000 2.145 238 Y HA -0.224 4.321 4.550 -0.008 0.000 0.286 238 Y C 2.235 178.038 175.900 -0.161 0.000 1.145 238 Y CA 1.811 59.852 58.100 -0.098 0.000 1.148 238 Y CB -0.936 37.493 38.460 -0.052 0.000 0.981 238 Y HN 0.200 nan 8.280 nan 0.000 0.507 239 L N 1.215 122.178 121.223 -0.434 0.000 2.012 239 L HA -0.245 4.090 4.340 -0.008 0.000 0.210 239 L C 1.952 178.574 176.870 -0.412 0.000 1.073 239 L CA 2.260 56.811 54.840 -0.482 0.000 0.748 239 L CB -1.065 40.859 42.059 -0.225 0.000 0.891 239 L HN 0.236 nan 8.230 nan 0.000 0.431 240 N N -0.130 118.391 118.700 -0.298 0.000 2.106 240 N HA -0.199 4.536 4.740 -0.008 0.000 0.188 240 N C 1.877 177.142 175.510 -0.407 0.000 1.029 240 N CA 1.509 54.355 53.050 -0.341 0.000 0.848 240 N CB -0.307 38.019 38.487 -0.268 0.000 1.007 240 N HN 0.286 nan 8.380 nan 0.000 0.423 241 K N 0.718 120.881 120.400 -0.395 0.000 2.031 241 K HA 0.074 4.390 4.320 -0.008 0.000 0.205 241 K C 1.654 178.101 176.600 -0.255 0.000 1.049 241 K CA 0.889 57.005 56.287 -0.285 0.000 0.939 241 K CB -0.067 32.139 32.500 -0.489 0.000 0.717 241 K HN 0.003 nan 8.250 nan 0.000 0.438 242 I N -0.186 120.170 120.570 -0.358 0.000 2.594 242 I HA -0.061 4.104 4.170 -0.008 0.000 0.237 242 I C 2.226 178.121 176.117 -0.370 0.000 1.071 242 I CA 0.607 61.715 61.300 -0.319 0.000 1.427 242 I CB -1.202 36.603 38.000 -0.324 0.000 1.218 242 I HN -0.100 nan 8.210 nan 0.000 0.444 243 V N 1.719 121.297 119.914 -0.561 0.000 2.233 243 V HA -0.246 3.870 4.120 -0.008 0.000 0.247 243 V C 2.547 178.234 176.094 -0.680 0.000 1.050 243 V CA 1.842 63.767 62.300 -0.625 0.000 1.010 243 V CB -0.959 30.445 31.823 -0.697 0.000 0.637 243 V HN 0.363 nan 8.190 nan 0.000 0.444 244 R N 0.523 120.694 120.500 -0.549 0.000 2.293 244 R HA -0.051 4.284 4.340 -0.008 0.000 0.219 244 R C 1.462 177.678 176.300 -0.140 0.000 1.091 244 R CA 0.789 56.714 56.100 -0.291 0.000 1.004 244 R CB -0.324 29.860 30.300 -0.194 0.000 0.865 244 R HN 0.543 nan 8.270 nan 0.000 0.469 245 N N 0.443 119.037 118.700 -0.177 0.000 2.270 245 N HA 0.010 4.745 4.740 -0.008 0.000 0.198 245 N C -0.340 175.137 175.510 -0.055 0.000 1.117 245 N CA 0.356 53.351 53.050 -0.091 0.000 0.845 245 N CB 0.498 38.929 38.487 -0.094 0.000 0.980 245 N HN 0.008 nan 8.380 nan 0.000 0.486 246 K N 0.859 121.219 120.400 -0.066 0.000 2.118 246 K HA 0.313 4.629 4.320 -0.008 0.000 0.264 246 K C -0.175 176.442 176.600 0.030 0.000 1.000 246 K CA -0.510 55.756 56.287 -0.035 0.000 0.929 246 K CB 2.003 34.455 32.500 -0.080 0.000 1.021 246 K HN -0.296 nan 8.250 nan 0.000 0.463 247 V N 2.930 122.848 119.914 0.008 0.000 2.311 247 V HA 0.097 4.212 4.120 -0.008 0.000 0.275 247 V C -0.046 176.034 176.094 -0.023 0.000 1.022 247 V CA -0.908 61.406 62.300 0.024 0.000 0.830 247 V CB 1.404 33.239 31.823 0.021 0.000 1.012 247 V HN 0.391 nan 8.190 nan 0.000 0.452 248 V N 6.775 126.654 119.914 -0.059 0.000 2.302 248 V HA -0.012 4.103 4.120 -0.008 0.000 0.244 248 V C 1.563 177.612 176.094 -0.075 0.000 1.160 248 V CA 0.405 62.586 62.300 -0.197 0.000 1.127 248 V CB 0.461 31.927 31.823 -0.595 0.000 1.253 248 V HN 0.860 nan 8.190 nan 0.000 0.496 249 V N 2.383 122.263 119.914 -0.055 0.000 2.720 249 V HA -0.213 3.903 4.120 -0.008 0.000 0.256 249 V C 1.587 177.673 176.094 -0.013 0.000 1.082 249 V CA 2.079 64.366 62.300 -0.021 0.000 1.101 249 V CB -1.392 30.417 31.823 -0.024 0.000 0.693 249 V HN 0.976 nan 8.190 nan 0.000 0.479 250 N N -1.190 117.490 118.700 -0.033 0.000 2.314 250 N HA 0.068 4.803 4.740 -0.008 0.000 0.200 250 N C 0.231 175.781 175.510 0.067 0.000 1.135 250 N CA -0.441 52.606 53.050 -0.004 0.000 0.835 250 N CB 0.002 38.475 38.487 -0.022 0.000 0.989 250 N HN 0.485 nan 8.380 nan 0.000 0.478 251 F N 2.100 121.970 119.950 -0.134 0.000 2.335 251 F HA 0.299 4.822 4.527 -0.007 0.000 0.365 251 F C -0.493 175.306 175.800 -0.002 0.000 1.122 251 F CA -2.196 55.751 58.000 -0.089 0.000 1.151 251 F CB 0.513 39.415 39.000 -0.163 0.000 1.282 251 F HN -0.022 nan 8.300 nan 0.000 0.513 252 D N 5.675 126.004 120.400 -0.118 0.000 2.422 252 D HA 0.196 4.831 4.640 -0.008 0.000 0.227 252 D C -1.562 174.534 176.300 -0.340 0.000 1.190 252 D CA 0.539 54.434 54.000 -0.175 0.000 0.905 252 D CB -0.201 40.557 40.800 -0.069 0.000 1.034 252 D HN 0.485 nan 8.370 nan 0.000 0.507 253 Y N 2.842 122.766 120.300 -0.626 0.000 2.565 253 Y HA 0.273 4.819 4.550 -0.007 0.000 0.330 253 Y C -2.130 173.536 175.900 -0.390 0.000 1.150 253 Y CA -1.772 55.935 58.100 -0.654 0.000 1.055 253 Y CB 1.581 39.176 38.460 -1.441 0.000 1.337 253 Y HN 0.173 nan 8.280 nan 0.000 0.457 254 P HA -0.147 nan 4.420 nan 0.000 0.217 254 P C -0.793 176.349 177.300 -0.264 0.000 1.148 254 P CA 1.689 64.526 63.100 -0.438 0.000 0.834 254 P CB 0.194 31.566 31.700 -0.545 0.000 0.783 255 N N -1.562 117.055 118.700 -0.138 0.000 2.410 255 N HA 0.160 4.895 4.740 -0.008 0.000 0.287 255 N C 0.232 175.845 175.510 0.171 0.000 1.044 255 N CA -0.391 52.576 53.050 -0.138 0.000 0.881 255 N CB 0.953 39.035 38.487 -0.675 0.000 1.405 255 N HN -0.205 nan 8.380 nan 0.000 0.490 256 Q N 0.791 120.682 119.800 0.152 0.000 2.356 256 Q HA 0.114 4.449 4.340 -0.008 0.000 0.205 256 Q C -0.497 175.688 176.000 0.307 0.000 0.901 256 Q CA 0.120 56.127 55.803 0.340 0.000 0.938 256 Q CB 0.457 29.298 28.738 0.171 0.000 1.081 256 Q HN 0.612 nan 8.270 nan 0.000 0.517 257 E N 0.246 120.601 120.200 0.258 0.000 2.467 257 E HA -0.160 4.185 4.350 -0.008 0.000 0.264 257 E C 0.145 176.919 176.600 0.290 0.000 1.020 257 E CA 0.107 56.666 56.400 0.266 0.000 0.945 257 E CB 0.267 30.164 29.700 0.329 0.000 0.942 257 E HN 0.144 nan 8.360 nan 0.000 0.449 258 Y N 3.025 123.370 120.300 0.075 0.000 2.062 258 Y HA -0.376 4.169 4.550 -0.008 0.000 0.276 258 Y C 1.503 177.432 175.900 0.049 0.000 1.189 258 Y CA 2.470 60.590 58.100 0.033 0.000 1.130 258 Y CB -0.011 38.419 38.460 -0.048 0.000 0.959 258 Y HN 0.637 nan 8.280 nan 0.000 0.499 259 D N -1.160 119.199 120.400 -0.068 0.000 2.190 259 D HA -0.218 4.417 4.640 -0.008 0.000 0.200 259 D C 1.863 177.908 176.300 -0.425 0.000 0.992 259 D CA 1.704 55.414 54.000 -0.483 0.000 0.854 259 D CB -0.474 39.672 40.800 -1.090 0.000 0.936 259 D HN 0.505 nan 8.370 nan 0.000 0.462 260 Y N -0.982 119.324 120.300 0.010 0.000 2.286 260 Y HA -0.035 4.511 4.550 -0.007 0.000 0.293 260 Y C 2.025 177.982 175.900 0.094 0.000 1.124 260 Y CA 0.321 58.569 58.100 0.245 0.000 1.178 260 Y CB -0.382 38.335 38.460 0.429 0.000 1.010 260 Y HN -0.062 nan 8.280 nan 0.000 0.536 261 F N 0.015 119.831 119.950 -0.223 0.000 2.146 261 F HA -0.198 4.324 4.527 -0.008 0.000 0.298 261 F C 2.593 178.113 175.800 -0.466 0.000 1.096 261 F CA 1.962 59.418 58.000 -0.905 0.000 1.275 261 F CB -0.815 37.565 39.000 -1.035 0.000 1.008 261 F HN 0.187 nan 8.300 nan 0.000 0.480 262 H N -0.520 118.160 119.070 -0.650 0.000 2.357 262 H HA -0.197 4.354 4.556 -0.008 0.000 0.301 262 H C 2.415 177.559 175.328 -0.306 0.000 1.082 262 H CA 1.437 57.099 56.048 -0.643 0.000 1.342 262 H CB -0.127 29.233 29.762 -0.670 0.000 1.389 262 H HN 0.415 nan 8.280 nan 0.000 0.511 263 M N 0.048 119.561 119.600 -0.145 0.000 2.149 263 M HA -0.252 4.223 4.480 -0.008 0.000 0.261 263 M C 2.030 178.334 176.300 0.006 0.000 1.064 263 M CA 1.765 57.031 55.300 -0.057 0.000 1.102 263 M CB -0.370 32.315 32.600 0.141 0.000 1.369 263 M HN 0.371 nan 8.290 nan 0.000 0.408 264 Y N 0.587 120.826 120.300 -0.101 0.000 2.128 264 Y HA -0.273 4.272 4.550 -0.008 0.000 0.284 264 Y C 1.534 177.352 175.900 -0.135 0.000 1.154 264 Y CA 2.204 60.234 58.100 -0.117 0.000 1.149 264 Y CB -0.529 37.872 38.460 -0.099 0.000 0.976 264 Y HN 0.260 nan 8.280 nan 0.000 0.505 265 F N -0.621 119.276 119.950 -0.088 0.000 2.293 265 F HA -0.202 4.320 4.527 -0.008 0.000 0.300 265 F C 2.196 177.938 175.800 -0.097 0.000 1.086 265 F CA 1.303 59.234 58.000 -0.114 0.000 1.375 265 F CB -0.485 38.384 39.000 -0.217 0.000 1.045 265 F HN 0.125 nan 8.300 nan 0.000 0.516 266 M N -1.075 118.517 119.600 -0.013 0.000 2.248 266 M HA -0.093 4.383 4.480 -0.008 0.000 0.265 266 M C 2.124 178.477 176.300 0.088 0.000 1.079 266 M CA 1.274 56.560 55.300 -0.022 0.000 1.150 266 M CB -0.523 31.930 32.600 -0.245 0.000 1.366 266 M HN 0.071 nan 8.290 nan 0.000 0.433 267 L N 0.496 121.691 121.223 -0.047 0.000 2.201 267 L HA -0.157 4.179 4.340 -0.008 0.000 0.212 267 L C 2.640 179.400 176.870 -0.182 0.000 1.105 267 L CA 1.043 55.827 54.840 -0.092 0.000 0.775 267 L CB -0.726 41.262 42.059 -0.118 0.000 0.913 267 L HN 0.402 nan 8.230 nan 0.000 0.440 268 R N 0.083 120.409 120.500 -0.289 0.000 2.237 268 R HA -0.110 4.225 4.340 -0.008 0.000 0.219 268 R C 1.770 177.947 176.300 -0.204 0.000 1.080 268 R CA 1.573 57.470 56.100 -0.338 0.000 0.995 268 R CB -0.883 29.135 30.300 -0.469 0.000 0.875 268 R HN 0.358 nan 8.270 nan 0.000 0.462 269 T N -2.108 112.386 114.554 -0.100 0.000 3.107 269 T HA 0.212 4.558 4.350 -0.008 0.000 0.249 269 T C 0.646 175.170 174.700 -0.293 0.000 1.096 269 T CA -0.356 61.670 62.100 -0.124 0.000 1.012 269 T CB 0.170 69.069 68.868 0.052 0.000 0.977 269 T HN -0.013 nan 8.240 nan 0.000 0.527 270 V N 2.460 122.255 119.914 -0.198 0.000 2.583 270 V HA 0.315 4.430 4.120 -0.008 0.000 0.287 270 V C -0.416 175.555 176.094 -0.205 0.000 1.051 270 V CA -1.079 61.140 62.300 -0.135 0.000 1.010 270 V CB -0.097 31.704 31.823 -0.037 0.000 0.988 270 V HN 0.396 nan 8.190 nan 0.000 0.478 271 Y N 2.584 122.991 120.300 0.179 0.000 2.304 271 Y HA 0.502 5.047 4.550 -0.008 0.000 0.328 271 Y C 0.536 176.538 175.900 0.169 0.000 1.123 271 Y CA -0.346 57.844 58.100 0.150 0.000 1.218 271 Y CB 0.992 39.529 38.460 0.127 0.000 1.207 271 Y HN 0.548 nan 8.280 nan 0.000 0.495 272 C N 2.287 121.743 119.300 0.260 0.000 2.779 272 C HA 0.281 4.737 4.460 -0.008 0.000 0.314 272 C C 1.317 176.372 174.990 0.110 0.000 1.231 272 C CA -0.861 58.281 59.018 0.207 0.000 1.652 272 C CB 1.895 29.819 27.740 0.307 0.000 2.198 272 C HN 0.898 nan 8.230 nan 0.000 0.483 273 N N 0.699 119.418 118.700 0.032 0.000 2.207 273 N HA -0.014 4.722 4.740 -0.008 0.000 0.182 273 N C 0.496 175.955 175.510 -0.085 0.000 1.020 273 N CA 0.755 53.791 53.050 -0.024 0.000 0.858 273 N CB -0.036 38.425 38.487 -0.042 0.000 0.991 273 N HN 0.613 nan 8.380 nan 0.000 0.427 274 K N 1.076 121.376 120.400 -0.167 0.000 2.382 274 K HA 0.062 4.377 4.320 -0.008 0.000 0.275 274 K C -0.604 175.697 176.600 -0.499 0.000 1.009 274 K CA 0.380 56.413 56.287 -0.423 0.000 0.970 274 K CB 0.526 32.588 32.500 -0.730 0.000 0.934 274 K HN -0.097 nan 8.250 nan 0.000 0.479 275 T N 4.251 118.492 114.554 -0.522 0.000 2.795 275 T HA 0.421 4.766 4.350 -0.008 0.000 0.282 275 T C -0.852 173.529 174.700 -0.532 0.000 0.980 275 T CA -0.363 61.533 62.100 -0.339 0.000 1.012 275 T CB 0.221 68.989 68.868 -0.168 0.000 0.936 275 T HN 0.288 nan 8.240 nan 0.000 0.457 276 F N 3.021 122.927 119.950 -0.074 0.000 2.522 276 F HA 0.420 4.943 4.527 -0.008 0.000 0.324 276 F C -0.969 174.815 175.800 -0.027 0.000 1.077 276 F CA -2.238 55.726 58.000 -0.059 0.000 0.944 276 F CB 1.181 40.143 39.000 -0.062 0.000 1.175 276 F HN 0.369 nan 8.300 nan 0.000 0.468 277 P HA 0.021 nan 4.420 nan 0.000 0.225 277 P C -0.056 177.305 177.300 0.102 0.000 1.156 277 P CA 0.870 64.029 63.100 0.098 0.000 0.787 277 P CB 0.311 32.057 31.700 0.077 0.000 0.802 278 T N -5.928 108.703 114.554 0.129 0.000 2.843 278 T HA 0.318 4.663 4.350 -0.008 0.000 0.302 278 T C 0.793 175.527 174.700 0.056 0.000 1.232 278 T CA -0.392 61.762 62.100 0.091 0.000 1.009 278 T CB 1.284 70.206 68.868 0.091 0.000 1.254 278 T HN -0.321 nan 8.240 nan 0.000 0.504 279 T N 0.498 115.070 114.554 0.029 0.000 2.788 279 T HA -0.039 4.306 4.350 -0.008 0.000 0.268 279 T C 1.783 176.444 174.700 -0.064 0.000 1.044 279 T CA 1.443 63.507 62.100 -0.060 0.000 1.139 279 T CB -0.315 68.517 68.868 -0.061 0.000 0.867 279 T HN 0.696 nan 8.240 nan 0.000 0.454 280 K N 0.968 121.441 120.400 0.122 0.000 2.103 280 K HA -0.071 4.244 4.320 -0.008 0.000 0.207 280 K C 2.447 179.120 176.600 0.121 0.000 1.048 280 K CA 1.283 57.723 56.287 0.255 0.000 0.930 280 K CB -0.263 32.401 32.500 0.273 0.000 0.716 280 K HN 0.302 nan 8.250 nan 0.000 0.444 281 A N 1.428 124.274 122.820 0.045 0.000 1.930 281 A HA -0.173 4.143 4.320 -0.008 0.000 0.217 281 A C 2.021 179.417 177.584 -0.313 0.000 1.175 281 A CA 1.624 53.676 52.037 0.026 0.000 0.627 281 A CB -0.394 18.717 19.000 0.185 0.000 0.815 281 A HN 0.363 nan 8.150 nan 0.000 0.443 282 K N -0.181 119.806 120.400 -0.688 0.000 2.025 282 K HA -0.089 4.226 4.320 -0.008 0.000 0.207 282 K C 1.819 178.117 176.600 -0.503 0.000 1.049 282 K CA 1.646 57.142 56.287 -1.317 0.000 0.933 282 K CB -0.279 31.687 32.500 -0.890 0.000 0.714 282 K HN 0.206 nan 8.250 nan 0.000 0.438 283 V N 1.855 121.592 119.914 -0.294 0.000 2.295 283 V HA -0.265 3.850 4.120 -0.008 0.000 0.246 283 V C 2.407 178.543 176.094 0.070 0.000 1.049 283 V CA 1.678 63.886 62.300 -0.154 0.000 1.024 283 V CB -0.398 31.210 31.823 -0.358 0.000 0.648 283 V HN 0.350 nan 8.190 nan 0.000 0.447 284 L N -1.218 120.105 121.223 0.167 0.000 2.079 284 L HA -0.230 4.105 4.340 -0.008 0.000 0.210 284 L C 2.336 179.263 176.870 0.094 0.000 1.081 284 L CA 2.005 56.940 54.840 0.157 0.000 0.752 284 L CB -0.468 41.632 42.059 0.069 0.000 0.896 284 L HN 0.413 nan 8.230 nan 0.000 0.433 285 F N 0.218 120.134 119.950 -0.057 0.000 2.075 285 F HA -0.246 4.276 4.527 -0.008 0.000 0.297 285 F C 2.188 178.013 175.800 0.041 0.000 1.113 285 F CA 1.608 59.614 58.000 0.011 0.000 1.218 285 F CB -0.218 38.794 39.000 0.020 0.000 0.984 285 F HN -0.137 nan 8.300 nan 0.000 0.472 286 L N 0.156 121.470 121.223 0.150 0.000 2.042 286 L HA -0.258 4.078 4.340 -0.008 0.000 0.210 286 L C 2.718 179.583 176.870 -0.009 0.000 1.076 286 L CA 1.799 56.692 54.840 0.090 0.000 0.749 286 L CB -0.840 41.285 42.059 0.109 0.000 0.893 286 L HN 0.345 nan 8.230 nan 0.000 0.432 287 Q N -0.171 119.626 119.800 -0.004 0.000 2.046 287 Q HA -0.260 4.075 4.340 -0.008 0.000 0.200 287 Q C 2.233 178.180 176.000 -0.088 0.000 0.975 287 Q CA 1.682 57.468 55.803 -0.030 0.000 0.836 287 Q CB -0.159 28.575 28.738 -0.007 0.000 0.896 287 Q HN 0.476 nan 8.270 nan 0.000 0.428 288 Q N 0.292 120.022 119.800 -0.116 0.000 2.061 288 Q HA -0.178 4.157 4.340 -0.008 0.000 0.204 288 Q C 2.062 178.031 176.000 -0.052 0.000 0.984 288 Q CA 2.169 57.909 55.803 -0.105 0.000 0.846 288 Q CB -0.538 28.124 28.738 -0.126 0.000 0.902 288 Q HN 0.311 nan 8.270 nan 0.000 0.421 289 S N -0.045 115.566 115.700 -0.148 0.000 2.359 289 S HA -0.127 4.339 4.470 -0.008 0.000 0.224 289 S C 2.161 176.827 174.600 0.110 0.000 1.035 289 S CA 1.357 59.525 58.200 -0.055 0.000 1.018 289 S CB -0.323 62.779 63.200 -0.164 0.000 0.876 289 S HN 0.470 nan 8.310 nan 0.000 0.448 290 I N 0.156 120.722 120.570 -0.006 0.000 2.179 290 I HA -0.120 4.045 4.170 -0.008 0.000 0.242 290 I C 1.985 178.155 176.117 0.088 0.000 1.088 290 I CA 1.200 62.390 61.300 -0.183 0.000 1.357 290 I CB -0.362 37.501 38.000 -0.229 0.000 1.051 290 I HN 0.280 nan 8.210 nan 0.000 0.409 291 F N 0.801 120.698 119.950 -0.089 0.000 2.186 291 F HA -0.169 4.353 4.527 -0.007 0.000 0.299 291 F C 2.684 178.474 175.800 -0.017 0.000 1.090 291 F CA 1.385 59.357 58.000 -0.046 0.000 1.307 291 F CB -0.789 38.203 39.000 -0.013 0.000 1.019 291 F HN -0.038 nan 8.300 nan 0.000 0.489 292 R N -0.272 120.340 120.500 0.187 0.000 2.073 292 R HA -0.224 4.112 4.340 -0.008 0.000 0.234 292 R C 2.292 178.630 176.300 0.063 0.000 1.134 292 R CA 1.663 57.826 56.100 0.104 0.000 0.952 292 R CB -0.953 29.400 30.300 0.089 0.000 0.850 292 R HN 0.237 nan 8.270 nan 0.000 0.433 293 F N 0.860 120.814 119.950 0.007 0.000 2.095 293 F HA -0.106 4.416 4.527 -0.008 0.000 0.298 293 F C 1.508 177.242 175.800 -0.110 0.000 1.104 293 F CA 1.564 59.566 58.000 0.003 0.000 1.232 293 F CB -0.042 39.040 39.000 0.136 0.000 0.987 293 F HN 0.018 nan 8.300 nan 0.000 0.475 294 L N 0.149 121.330 121.223 -0.071 0.000 2.599 294 L HA -0.039 4.296 4.340 -0.008 0.000 0.230 294 L C 0.920 177.482 176.870 -0.513 0.000 1.141 294 L CA 0.806 55.457 54.840 -0.315 0.000 0.877 294 L CB -0.875 41.055 42.059 -0.216 0.000 1.009 294 L HN 0.403 nan 8.230 nan 0.000 0.447 295 N N 0.807 119.337 118.700 -0.283 0.000 2.780 295 N HA -0.192 4.543 4.740 -0.008 0.000 0.248 295 N C -0.231 175.300 175.510 0.035 0.000 1.102 295 N CA -0.147 52.811 53.050 -0.153 0.000 0.697 295 N CB -0.619 37.724 38.487 -0.241 0.000 1.028 295 N HN 0.280 nan 8.380 nan 0.000 0.554 296 I N 1.397 121.965 120.570 -0.003 0.000 2.315 296 I HA 0.344 4.510 4.170 -0.008 0.000 0.291 296 I C -1.660 174.557 176.117 0.167 0.000 1.006 296 I CA -1.795 59.516 61.300 0.019 0.000 1.265 296 I CB 1.190 38.938 38.000 -0.421 0.000 1.387 296 I HN 0.008 nan 8.210 nan 0.000 0.475 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.208 63.100 0.180 0.000 0.800 297 P CB 0.000 31.775 31.700 0.125 0.000 0.726