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 2h2q_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLFKIRMPET VAEGTRLALR AFSLVVAVDE RGGIGDGRSI PWNVPEDMKF DATA SEQUENCE FRDVTTKLRG KNVKPSPAKR NAVVMGRKTW DSIPPKFRPL PGRLNVVLSS DATA SEQUENCE TLTTQHLLDG LPDEEKRNLH ADSIVAVNGG LEQALQLLAS PNYTPSIETV DATA SEQUENCE YCIGGGSVYA EALRPPCVHL LQAIYRTTIR ASESSCSVFF RVPESGTEAA DATA SEQUENCE AGIEWQRETI SEELTSANGN ETKYYFEKLI PRNREEEQYL SLVDRIIREG DATA SEQUENCE NVKHDRTGVG TLSIFGAQMR FSLRNNRLPL LTTKRVFWRG VCEELLWFLR DATA SEQUENCE GETYAKKLSD KGVHIWDDNG SRAFLDSRGL TEYEEMDLGP VYGFQWRHFG DATA SEQUENCE AAYTHHDANY DGQGVDQIKA IVETLKTNPD DRRMLFTAWN PSALPRMALP DATA SEQUENCE PCHLLAQFYV SNGELSCMLY QRSCDMGLGV PFNIASYALL TILIAKATGL DATA SEQUENCE RPGELVHTLG DAHVYSNHVE PCNEQLKRVP RAFPYLVFRR EREFLEDYEE DATA SEQUENCE GDMEVIDYAP YPPI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.457 174.600 -0.238 0.000 1.055 2 S CA 0.000 57.998 58.200 -0.337 0.000 1.107 2 S CB 0.000 63.050 63.200 -0.249 0.000 0.593 3 L N 1.228 122.326 121.223 -0.209 0.000 2.275 3 L HA 0.137 4.477 4.340 0.000 0.000 0.215 3 L C 1.200 177.847 176.870 -0.372 0.000 1.119 3 L CA 1.466 56.114 54.840 -0.319 0.000 0.790 3 L CB -0.125 41.636 42.059 -0.496 0.000 0.919 3 L HN 0.353 nan 8.230 nan 0.000 0.443 4 F N -0.634 119.288 119.950 -0.046 0.000 2.664 4 F HA 0.102 4.630 4.527 0.000 0.000 0.296 4 F C 1.358 177.142 175.800 -0.026 0.000 1.125 4 F CA 0.017 58.005 58.000 -0.020 0.000 1.444 4 F CB -0.182 38.816 39.000 -0.003 0.000 1.114 4 F HN -0.165 nan 8.300 nan 0.000 0.576 5 K N 0.755 121.190 120.400 0.059 0.000 2.102 5 K HA 0.411 4.731 4.320 0.000 0.000 0.244 5 K C -0.325 176.374 176.600 0.165 0.000 1.021 5 K CA -0.472 55.838 56.287 0.038 0.000 0.913 5 K CB 0.993 33.347 32.500 -0.243 0.000 1.062 5 K HN -0.063 nan 8.250 nan 0.000 0.485 6 I N 2.144 122.852 120.570 0.230 0.000 2.297 6 I HA 0.166 4.336 4.170 0.000 0.000 0.291 6 I C 0.361 176.660 176.117 0.303 0.000 1.033 6 I CA -0.415 61.010 61.300 0.209 0.000 1.253 6 I CB 0.971 39.039 38.000 0.114 0.000 1.396 6 I HN 0.382 nan 8.210 nan 0.000 0.476 7 R N 7.205 127.843 120.500 0.231 0.000 2.347 7 R HA 0.288 4.628 4.340 0.000 0.000 0.304 7 R C -0.291 175.973 176.300 -0.061 0.000 1.072 7 R CA -0.684 55.414 56.100 -0.003 0.000 0.980 7 R CB 0.599 30.872 30.300 -0.044 0.000 0.986 7 R HN 0.459 nan 8.270 nan 0.000 0.448 8 M N 6.225 125.751 119.600 -0.123 0.000 2.238 8 M HA 0.197 4.677 4.480 0.000 0.000 0.347 8 M C -1.805 174.440 176.300 -0.091 0.000 1.173 8 M CA -2.314 52.946 55.300 -0.066 0.000 1.147 8 M CB 0.235 32.821 32.600 -0.024 0.000 1.547 8 M HN 0.538 nan 8.290 nan 0.000 0.455 9 P HA 0.155 nan 4.420 nan 0.000 0.277 9 P C 0.147 177.409 177.300 -0.063 0.000 1.271 9 P CA -0.250 62.812 63.100 -0.063 0.000 0.795 9 P CB 0.765 32.432 31.700 -0.054 0.000 1.101 10 E N -0.632 119.534 120.200 -0.056 0.000 2.409 10 E HA -0.096 4.254 4.350 0.000 0.000 0.198 10 E C 0.719 177.294 176.600 -0.042 0.000 1.024 10 E CA 0.968 57.338 56.400 -0.050 0.000 0.861 10 E CB -0.207 29.468 29.700 -0.042 0.000 0.788 10 E HN 0.518 nan 8.360 nan 0.000 0.521 11 T N -2.652 111.876 114.554 -0.044 0.000 3.251 11 T HA 0.154 4.504 4.350 0.000 0.000 0.259 11 T C 1.390 176.060 174.700 -0.051 0.000 0.998 11 T CA -0.109 61.966 62.100 -0.041 0.000 0.905 11 T CB 0.331 69.176 68.868 -0.038 0.000 1.067 11 T HN -0.094 nan 8.240 nan 0.000 0.569 12 V N 1.660 121.542 119.914 -0.053 0.000 2.231 12 V HA -0.183 3.937 4.120 0.000 0.000 0.248 12 V C 3.130 179.170 176.094 -0.089 0.000 1.054 12 V CA 2.200 64.460 62.300 -0.066 0.000 1.015 12 V CB -1.508 30.296 31.823 -0.033 0.000 0.638 12 V HN 0.713 nan 8.190 nan 0.000 0.444 13 A N -0.718 122.070 122.820 -0.055 0.000 2.119 13 A HA -0.053 4.267 4.320 0.000 0.000 0.216 13 A C 1.442 179.006 177.584 -0.034 0.000 1.152 13 A CA 0.404 52.416 52.037 -0.043 0.000 0.708 13 A CB -0.325 18.674 19.000 -0.002 0.000 0.805 13 A HN 0.557 nan 8.150 nan 0.000 0.460 14 E N -0.043 120.136 120.200 -0.034 0.000 2.338 14 E HA 0.327 4.677 4.350 0.000 0.000 0.272 14 E C 1.021 177.601 176.600 -0.032 0.000 1.029 14 E CA 0.657 57.042 56.400 -0.025 0.000 0.872 14 E CB 0.411 30.097 29.700 -0.022 0.000 1.015 14 E HN 0.704 nan 8.360 nan 0.000 0.417 15 G N 3.538 112.328 108.800 -0.016 0.000 2.179 15 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 15 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 15 G C 0.866 175.759 174.900 -0.013 0.000 0.977 15 G CA 0.808 45.900 45.100 -0.012 0.000 0.641 15 G HN 0.616 nan 8.290 nan 0.000 0.533 16 T N -0.260 114.280 114.554 -0.023 0.000 2.958 16 T HA 0.264 4.614 4.350 0.000 0.000 0.256 16 T C 1.162 175.895 174.700 0.055 0.000 0.983 16 T CA 0.768 62.863 62.100 -0.007 0.000 0.924 16 T CB 0.096 68.880 68.868 -0.139 0.000 1.136 16 T HN 0.837 nan 8.240 nan 0.000 0.506 17 R N 1.555 122.078 120.500 0.038 0.000 2.537 17 R HA 0.424 4.764 4.340 0.000 0.000 0.280 17 R C -0.288 176.044 176.300 0.053 0.000 1.058 17 R CA -0.582 55.552 56.100 0.055 0.000 1.057 17 R CB 0.160 30.482 30.300 0.037 0.000 0.973 17 R HN 0.106 nan 8.270 nan 0.000 0.438 18 L N 3.662 124.919 121.223 0.055 0.000 2.477 18 L HA 0.135 4.475 4.340 0.000 0.000 0.272 18 L C 0.964 177.841 176.870 0.012 0.000 1.157 18 L CA 0.734 55.590 54.840 0.027 0.000 0.889 18 L CB 0.969 43.034 42.059 0.011 0.000 1.158 18 L HN 0.979 nan 8.230 nan 0.000 0.473 19 A N 6.128 128.951 122.820 0.006 0.000 1.898 19 A HA 0.241 4.561 4.320 0.000 0.000 0.214 19 A C 0.507 178.082 177.584 -0.014 0.000 1.183 19 A CA 0.863 52.903 52.037 0.003 0.000 0.622 19 A CB -0.165 18.844 19.000 0.015 0.000 0.824 19 A HN 0.586 nan 8.150 nan 0.000 0.444 20 L N -1.103 120.100 121.223 -0.035 0.000 2.431 20 L HA 0.517 4.857 4.340 0.000 0.000 0.266 20 L C -0.367 176.441 176.870 -0.102 0.000 0.978 20 L CA -1.050 53.759 54.840 -0.052 0.000 0.822 20 L CB 2.021 44.068 42.059 -0.020 0.000 1.310 20 L HN 0.159 nan 8.230 nan 0.000 0.409 21 R N 2.096 122.546 120.500 -0.084 0.000 2.438 21 R HA 0.627 4.967 4.340 0.000 0.000 0.287 21 R C -0.130 176.156 176.300 -0.023 0.000 1.077 21 R CA 0.096 56.142 56.100 -0.089 0.000 1.034 21 R CB 1.152 31.427 30.300 -0.042 0.000 0.993 21 R HN 0.725 nan 8.270 nan 0.000 0.459 22 A N 3.917 126.686 122.820 -0.085 0.000 2.466 22 A HA 0.424 4.744 4.320 0.000 0.000 0.238 22 A C -0.601 177.139 177.584 0.260 0.000 1.074 22 A CA 0.194 52.288 52.037 0.096 0.000 0.774 22 A CB -0.239 18.810 19.000 0.082 0.000 1.015 22 A HN 0.711 nan 8.150 nan 0.000 0.498 23 F N -1.279 118.676 119.950 0.008 0.000 2.686 23 F HA 0.766 5.293 4.527 0.000 0.000 0.311 23 F C -0.433 175.382 175.800 0.025 0.000 1.128 23 F CA -1.001 56.986 58.000 -0.023 0.000 0.946 23 F CB 0.797 39.798 39.000 0.001 0.000 1.336 23 F HN 0.389 nan 8.300 nan 0.000 0.457 24 S N 1.381 117.046 115.700 -0.058 0.000 2.648 24 S HA 0.810 5.280 4.470 0.000 0.000 0.305 24 S C -1.485 173.285 174.600 0.283 0.000 1.094 24 S CA -0.801 57.401 58.200 0.005 0.000 0.983 24 S CB 1.914 65.171 63.200 0.096 0.000 1.101 24 S HN 0.857 nan 8.310 nan 0.000 0.514 25 L N 2.103 123.529 121.223 0.338 0.000 2.385 25 L HA 0.756 5.096 4.340 0.000 0.000 0.273 25 L C -1.731 175.401 176.870 0.437 0.000 0.990 25 L CA -0.605 54.486 54.840 0.418 0.000 0.821 25 L CB 1.393 43.647 42.059 0.325 0.000 1.279 25 L HN 0.448 nan 8.230 nan 0.000 0.412 26 V N 5.264 125.439 119.914 0.434 0.000 2.487 26 V HA 0.725 4.845 4.120 0.000 0.000 0.298 26 V C -0.593 175.677 176.094 0.293 0.000 1.028 26 V CA -0.637 61.883 62.300 0.367 0.000 0.860 26 V CB 1.719 33.714 31.823 0.285 0.000 0.991 26 V HN 0.543 nan 8.190 nan 0.000 0.427 27 V N 3.292 123.269 119.914 0.104 0.000 3.077 27 V HA 0.923 5.043 4.120 0.000 0.000 0.299 27 V C -0.906 175.161 176.094 -0.046 0.000 1.276 27 V CA -0.071 62.146 62.300 -0.138 0.000 0.993 27 V CB 2.439 33.673 31.823 -0.982 0.000 1.076 27 V HN 1.242 nan 8.190 nan 0.000 0.434 28 A N 4.834 127.663 122.820 0.016 0.000 2.331 28 A HA 0.933 5.253 4.320 0.000 0.000 0.320 28 A C -0.735 176.929 177.584 0.134 0.000 1.138 28 A CA -0.094 52.001 52.037 0.097 0.000 0.790 28 A CB 1.609 20.769 19.000 0.267 0.000 1.206 28 A HN 1.947 nan 8.150 nan 0.000 0.470 29 V N 0.189 120.089 119.914 -0.024 0.000 3.001 29 V HA 0.799 4.919 4.120 0.000 0.000 0.314 29 V C -0.515 175.402 176.094 -0.296 0.000 1.099 29 V CA -0.903 61.387 62.300 -0.016 0.000 0.989 29 V CB 1.805 33.640 31.823 0.020 0.000 1.040 29 V HN 0.939 nan 8.190 nan 0.000 0.434 30 D N 0.736 120.977 120.400 -0.265 0.000 2.423 30 D HA 0.233 4.873 4.640 0.000 0.000 0.255 30 D C 0.642 176.870 176.300 -0.120 0.000 1.174 30 D CA -0.363 53.438 54.000 -0.332 0.000 1.008 30 D CB 0.855 41.508 40.800 -0.244 0.000 1.101 30 D HN 0.690 nan 8.370 nan 0.000 0.516 31 E N -1.085 119.058 120.200 -0.095 0.000 2.347 31 E HA -0.061 4.289 4.350 0.000 0.000 0.196 31 E C 1.524 178.147 176.600 0.037 0.000 1.008 31 E CA 0.384 56.771 56.400 -0.021 0.000 0.852 31 E CB 0.067 29.759 29.700 -0.014 0.000 0.783 31 E HN 0.326 nan 8.360 nan 0.000 0.505 32 R N -0.326 120.219 120.500 0.075 0.000 2.310 32 R HA 0.045 4.385 4.340 0.000 0.000 0.202 32 R C 0.965 177.410 176.300 0.243 0.000 0.933 32 R CA 0.519 56.705 56.100 0.143 0.000 1.054 32 R CB 0.452 30.868 30.300 0.193 0.000 0.985 32 R HN 0.223 nan 8.270 nan 0.000 0.489 33 G N 0.391 109.319 108.800 0.213 0.000 2.143 33 G HA2 -0.242 3.718 3.960 0.000 0.000 0.249 33 G HA3 -0.242 3.718 3.960 0.000 0.000 0.249 33 G C 0.334 175.479 174.900 0.409 0.000 0.981 33 G CA -0.051 45.221 45.100 0.286 0.000 0.665 33 G HN 0.518 nan 8.290 nan 0.000 0.528 34 G N -0.403 108.582 108.800 0.308 0.000 2.444 34 G HA2 0.660 4.620 3.960 0.000 0.000 0.268 34 G HA3 0.660 4.620 3.960 0.000 0.000 0.268 34 G C 1.105 176.117 174.900 0.187 0.000 1.203 34 G CA -0.154 44.961 45.100 0.024 0.000 0.835 34 G HN 1.087 nan 8.290 nan 0.000 0.543 35 I N -0.446 120.169 120.570 0.074 0.000 4.124 35 I HA 0.565 4.736 4.170 0.000 0.000 0.311 35 I C 0.839 176.886 176.117 -0.116 0.000 1.259 35 I CA 0.069 61.447 61.300 0.130 0.000 1.315 35 I CB 0.700 38.779 38.000 0.131 0.000 1.223 35 I HN 0.619 nan 8.210 nan 0.000 0.441 36 G N 1.423 110.120 108.800 -0.172 0.000 2.606 36 G HA2 0.323 4.283 3.960 0.000 0.000 0.300 36 G HA3 0.323 4.283 3.960 0.000 0.000 0.300 36 G C -1.442 173.335 174.900 -0.205 0.000 1.360 36 G CA 0.266 45.215 45.100 -0.252 0.000 0.783 36 G HN 0.254 nan 8.290 nan 0.000 0.484 37 D N -2.313 117.978 120.400 -0.182 0.000 2.369 37 D HA 0.394 5.034 4.640 0.000 0.000 0.211 37 D C 1.491 177.730 176.300 -0.101 0.000 1.077 37 D CA 0.954 54.873 54.000 -0.133 0.000 0.842 37 D CB 0.657 41.387 40.800 -0.116 0.000 0.947 37 D HN 1.605 nan 8.370 nan 0.000 0.509 38 G N 0.069 108.809 108.800 -0.100 0.000 2.195 38 G HA2 -0.316 3.644 3.960 0.000 0.000 0.224 38 G HA3 -0.316 3.644 3.960 0.000 0.000 0.224 38 G C 1.242 176.100 174.900 -0.070 0.000 0.990 38 G CA 0.195 45.254 45.100 -0.068 0.000 0.639 38 G HN 0.349 nan 8.290 nan 0.000 0.514 39 R N 0.134 120.578 120.500 -0.093 0.000 2.562 39 R HA 0.447 4.788 4.340 0.000 0.000 0.191 39 R C 1.287 177.511 176.300 -0.127 0.000 0.835 39 R CA 1.761 57.805 56.100 -0.094 0.000 1.036 39 R CB 0.276 30.527 30.300 -0.082 0.000 1.437 39 R HN 0.890 nan 8.270 nan 0.000 0.654 40 S N -1.334 114.269 115.700 -0.162 0.000 2.840 40 S HA 0.567 5.037 4.470 0.000 0.000 0.307 40 S C -0.764 173.655 174.600 -0.303 0.000 1.180 40 S CA -0.871 57.199 58.200 -0.216 0.000 0.846 40 S CB 1.132 64.211 63.200 -0.203 0.000 1.233 40 S HN 0.015 nan 8.310 nan 0.000 0.548 41 I N 2.075 122.401 120.570 -0.406 0.000 2.355 41 I HA 0.388 4.558 4.170 0.000 0.000 0.288 41 I C -2.015 173.686 176.117 -0.694 0.000 0.999 41 I CA -2.203 58.688 61.300 -0.681 0.000 1.163 41 I CB 2.262 39.778 38.000 -0.806 0.000 1.316 41 I HN 0.553 nan 8.210 nan 0.000 0.454 42 P HA 0.091 nan 4.420 nan 0.000 0.249 42 P C -1.346 175.916 177.300 -0.064 0.000 1.593 42 P CA 0.135 63.063 63.100 -0.286 0.000 0.896 42 P CB -0.597 31.028 31.700 -0.124 0.000 1.581 43 W N -1.821 119.424 121.300 -0.092 0.000 3.075 43 W HA 0.581 5.241 4.660 0.000 0.000 0.334 43 W C -1.400 175.054 176.519 -0.110 0.000 1.243 43 W CA -0.985 56.304 57.345 -0.093 0.000 1.170 43 W CB 0.195 29.599 29.460 -0.093 0.000 1.452 43 W HN -0.334 nan 8.180 nan 0.000 0.572 44 N N 1.486 120.296 118.700 0.183 0.000 2.609 44 N HA 0.357 5.097 4.740 0.000 0.000 0.268 44 N C -2.097 173.440 175.510 0.045 0.000 1.106 44 N CA -0.250 52.834 53.050 0.056 0.000 0.823 44 N CB 1.835 40.309 38.487 -0.023 0.000 1.263 44 N HN 0.436 nan 8.380 nan 0.000 0.533 45 V N 5.913 125.853 119.914 0.042 0.000 2.275 45 V HA 0.333 4.453 4.120 0.000 0.000 0.272 45 V C -1.268 174.771 176.094 -0.093 0.000 1.028 45 V CA -1.354 60.884 62.300 -0.103 0.000 0.810 45 V CB 1.447 33.094 31.823 -0.293 0.000 1.043 45 V HN 0.449 nan 8.190 nan 0.000 0.453 46 P HA -0.148 nan 4.420 nan 0.000 0.218 46 P C 1.109 178.416 177.300 0.011 0.000 1.148 46 P CA 1.151 64.238 63.100 -0.022 0.000 0.822 46 P CB 0.684 32.380 31.700 -0.007 0.000 0.784 47 E N -0.135 120.050 120.200 -0.024 0.000 2.150 47 E HA -0.173 4.177 4.350 0.000 0.000 0.193 47 E C 1.847 178.553 176.600 0.176 0.000 0.985 47 E CA 1.317 57.761 56.400 0.073 0.000 0.814 47 E CB -0.816 28.931 29.700 0.078 0.000 0.752 47 E HN 0.288 nan 8.360 nan 0.000 0.466 48 D N -0.389 120.034 120.400 0.040 0.000 2.149 48 D HA -0.076 4.564 4.640 0.000 0.000 0.201 48 D C 1.689 178.152 176.300 0.273 0.000 0.972 48 D CA 0.890 55.028 54.000 0.229 0.000 0.835 48 D CB 0.067 40.900 40.800 0.054 0.000 0.966 48 D HN 0.092 nan 8.370 nan 0.000 0.476 49 M N -0.162 119.520 119.600 0.135 0.000 2.213 49 M HA -0.097 4.383 4.480 0.000 0.000 0.263 49 M C 2.218 178.628 176.300 0.184 0.000 1.062 49 M CA 1.103 56.473 55.300 0.116 0.000 1.105 49 M CB -0.070 32.537 32.600 0.011 0.000 1.385 49 M HN -0.057 nan 8.290 nan 0.000 0.417 50 K N 0.047 120.548 120.400 0.169 0.000 2.031 50 K HA -0.159 4.161 4.320 0.000 0.000 0.205 50 K C 1.948 178.633 176.600 0.141 0.000 1.049 50 K CA 1.372 57.745 56.287 0.144 0.000 0.939 50 K CB -0.181 32.400 32.500 0.135 0.000 0.717 50 K HN 0.204 nan 8.250 nan 0.000 0.438 51 F N 1.191 121.176 119.950 0.058 0.000 2.126 51 F HA -0.226 4.301 4.527 0.000 0.000 0.299 51 F C 1.985 177.751 175.800 -0.057 0.000 1.096 51 F CA 1.482 59.448 58.000 -0.056 0.000 1.255 51 F CB -0.594 38.330 39.000 -0.127 0.000 0.997 51 F HN 0.086 nan 8.300 nan 0.000 0.479 52 F N 1.201 121.108 119.950 -0.071 0.000 2.126 52 F HA -0.203 4.324 4.527 0.000 0.000 0.299 52 F C 2.699 178.333 175.800 -0.278 0.000 1.096 52 F CA 2.221 60.108 58.000 -0.189 0.000 1.255 52 F CB -0.627 38.357 39.000 -0.026 0.000 0.997 52 F HN -0.066 nan 8.300 nan 0.000 0.479 53 R N 0.364 120.828 120.500 -0.060 0.000 2.070 53 R HA -0.173 4.167 4.340 0.000 0.000 0.233 53 R C 1.919 178.025 176.300 -0.324 0.000 1.137 53 R CA 2.228 58.241 56.100 -0.145 0.000 0.945 53 R CB -0.646 29.671 30.300 0.029 0.000 0.845 53 R HN 0.269 nan 8.270 nan 0.000 0.430 54 D N 0.061 120.274 120.400 -0.312 0.000 2.097 54 D HA -0.146 4.494 4.640 0.000 0.000 0.197 54 D C 1.866 177.863 176.300 -0.504 0.000 0.984 54 D CA 1.028 54.830 54.000 -0.329 0.000 0.826 54 D CB -0.453 40.200 40.800 -0.245 0.000 0.973 54 D HN 0.106 nan 8.370 nan 0.000 0.460 55 V N 1.193 120.622 119.914 -0.808 0.000 2.407 55 V HA -0.207 3.913 4.120 0.000 0.000 0.248 55 V C 2.402 177.878 176.094 -1.029 0.000 1.055 55 V CA 2.589 64.307 62.300 -0.971 0.000 1.049 55 V CB -0.571 30.379 31.823 -1.454 0.000 0.662 55 V HN 0.396 nan 8.190 nan 0.000 0.455 56 T N -4.565 109.320 114.554 -1.114 0.000 3.014 56 T HA -0.079 4.271 4.350 0.000 0.000 0.263 56 T C 1.672 176.055 174.700 -0.527 0.000 1.078 56 T CA 1.464 62.865 62.100 -1.166 0.000 1.135 56 T CB -0.227 67.981 68.868 -1.101 0.000 0.895 56 T HN 0.467 nan 8.240 nan 0.000 0.480 57 T N 1.204 115.519 114.554 -0.398 0.000 2.901 57 T HA 0.181 4.531 4.350 0.000 0.000 0.252 57 T C 0.720 175.344 174.700 -0.126 0.000 1.035 57 T CA 0.355 62.337 62.100 -0.197 0.000 1.142 57 T CB -0.036 68.738 68.868 -0.156 0.000 0.869 57 T HN 0.384 nan 8.240 nan 0.000 0.442 58 K N 1.488 121.795 120.400 -0.156 0.000 2.382 58 K HA 0.347 4.667 4.320 0.000 0.000 0.275 58 K C -0.404 176.171 176.600 -0.042 0.000 1.009 58 K CA -0.103 56.128 56.287 -0.093 0.000 0.970 58 K CB 0.521 32.955 32.500 -0.111 0.000 0.934 58 K HN 0.180 nan 8.250 nan 0.000 0.479 59 L N 2.531 123.745 121.223 -0.015 0.000 2.439 59 L HA 0.355 4.695 4.340 0.000 0.000 0.259 59 L C 0.736 177.608 176.870 0.005 0.000 1.129 59 L CA -0.821 54.025 54.840 0.010 0.000 0.803 59 L CB 0.690 42.757 42.059 0.015 0.000 1.161 59 L HN 0.463 nan 8.230 nan 0.000 0.462 60 R N 0.403 120.911 120.500 0.013 0.000 2.543 60 R HA 0.404 4.745 4.340 0.000 0.000 0.277 60 R C 0.483 176.784 176.300 0.003 0.000 1.074 60 R CA 0.783 56.885 56.100 0.004 0.000 1.076 60 R CB 0.508 30.807 30.300 -0.001 0.000 0.993 60 R HN 0.899 nan 8.270 nan 0.000 0.459 61 G N 1.916 110.715 108.800 -0.001 0.000 2.513 61 G HA2 -0.264 3.696 3.960 0.000 0.000 0.227 61 G HA3 -0.264 3.696 3.960 0.000 0.000 0.227 61 G C -1.268 173.635 174.900 0.005 0.000 1.176 61 G CA -0.056 45.046 45.100 0.004 0.000 0.967 61 G HN 0.639 nan 8.290 nan 0.000 0.587 62 K N -0.043 120.362 120.400 0.008 0.000 2.422 62 K HA 0.688 5.008 4.320 0.000 0.000 0.251 62 K C 0.125 176.730 176.600 0.008 0.000 0.933 62 K CA -0.395 55.897 56.287 0.008 0.000 0.798 62 K CB 1.598 34.104 32.500 0.010 0.000 1.238 62 K HN 0.803 nan 8.250 nan 0.000 0.428 63 N N -0.432 118.272 118.700 0.006 0.000 2.721 63 N HA -0.168 4.572 4.740 0.000 0.000 0.249 63 N C 0.059 175.573 175.510 0.006 0.000 1.072 63 N CA 1.135 54.188 53.050 0.006 0.000 0.710 63 N CB -2.020 36.471 38.487 0.007 0.000 0.993 63 N HN 0.649 nan 8.380 nan 0.000 0.547 64 V N -1.996 117.921 119.914 0.004 0.000 2.924 64 V HA 0.536 4.656 4.120 0.000 0.000 0.305 64 V C 0.736 176.832 176.094 0.003 0.000 1.073 64 V CA -0.431 61.871 62.300 0.005 0.000 1.098 64 V CB 1.328 33.153 31.823 0.004 0.000 1.000 64 V HN 0.388 nan 8.190 nan 0.000 0.484 65 K N 2.129 122.533 120.400 0.006 0.000 2.637 65 K HA 0.656 4.976 4.320 0.000 0.000 0.248 65 K C -3.177 173.428 176.600 0.008 0.000 0.971 65 K CA -1.607 54.683 56.287 0.005 0.000 0.858 65 K CB 1.415 33.918 32.500 0.005 0.000 1.170 65 K HN 0.478 nan 8.250 nan 0.000 0.443 66 P HA 0.115 nan 4.420 nan 0.000 0.266 66 P C -0.880 176.430 177.300 0.017 0.000 1.195 66 P CA -0.185 62.924 63.100 0.015 0.000 0.768 66 P CB 0.982 32.690 31.700 0.013 0.000 0.838 67 S N 2.869 118.582 115.700 0.021 0.000 2.588 67 S HA 0.352 4.822 4.470 0.000 0.000 0.269 67 S C -2.159 172.454 174.600 0.023 0.000 1.157 67 S CA -0.877 57.333 58.200 0.018 0.000 0.824 67 S CB 1.480 64.687 63.200 0.013 0.000 1.126 67 S HN 0.173 nan 8.310 nan 0.000 0.464 68 P HA -0.078 nan 4.420 nan 0.000 0.217 68 P C 1.031 178.337 177.300 0.010 0.000 1.148 68 P CA 1.414 64.524 63.100 0.016 0.000 0.828 68 P CB 0.064 31.766 31.700 0.004 0.000 0.783 69 A N -2.192 120.632 122.820 0.007 0.000 1.975 69 A HA 0.020 4.340 4.320 0.000 0.000 0.215 69 A C 1.169 178.763 177.584 0.016 0.000 1.170 69 A CA 1.126 53.166 52.037 0.005 0.000 0.656 69 A CB -0.359 18.643 19.000 0.003 0.000 0.821 69 A HN 0.035 nan 8.150 nan 0.000 0.449 70 K N -0.149 120.265 120.400 0.023 0.000 2.687 70 K HA 0.387 4.707 4.320 0.000 0.000 0.249 70 K C -0.689 175.933 176.600 0.036 0.000 0.994 70 K CA -0.355 55.951 56.287 0.031 0.000 0.913 70 K CB 0.918 33.434 32.500 0.027 0.000 1.202 70 K HN 0.577 nan 8.250 nan 0.000 0.460 71 R N 1.437 121.966 120.500 0.048 0.000 2.733 71 R HA 0.503 4.843 4.340 0.000 0.000 0.272 71 R C -1.106 175.237 176.300 0.071 0.000 1.029 71 R CA -0.954 55.178 56.100 0.054 0.000 0.888 71 R CB 0.675 31.009 30.300 0.056 0.000 1.251 71 R HN 0.299 nan 8.270 nan 0.000 0.464 72 N N -0.263 118.486 118.700 0.082 0.000 2.493 72 N HA 0.504 5.244 4.740 0.000 0.000 0.275 72 N C -0.861 174.722 175.510 0.122 0.000 1.186 72 N CA -0.059 53.065 53.050 0.124 0.000 0.978 72 N CB 1.656 40.261 38.487 0.196 0.000 1.184 72 N HN 0.675 nan 8.380 nan 0.000 0.487 73 A N 0.408 123.309 122.820 0.135 0.000 2.355 73 A HA 0.670 4.990 4.320 0.000 0.000 0.324 73 A C -0.805 176.869 177.584 0.150 0.000 1.117 73 A CA -0.600 51.504 52.037 0.112 0.000 0.785 73 A CB 1.165 20.204 19.000 0.066 0.000 1.254 73 A HN 0.376 nan 8.150 nan 0.000 0.453 74 V N 2.422 122.408 119.914 0.119 0.000 2.483 74 V HA 0.417 4.537 4.120 0.000 0.000 0.297 74 V C -0.744 175.408 176.094 0.097 0.000 1.027 74 V CA -0.377 62.008 62.300 0.141 0.000 0.855 74 V CB 1.758 33.658 31.823 0.129 0.000 0.995 74 V HN 0.698 nan 8.190 nan 0.000 0.424 75 V N 7.278 127.242 119.914 0.084 0.000 2.398 75 V HA 0.625 4.745 4.120 0.000 0.000 0.286 75 V C 0.061 176.167 176.094 0.021 0.000 1.026 75 V CA -0.359 61.949 62.300 0.015 0.000 0.868 75 V CB 1.356 33.149 31.823 -0.050 0.000 0.982 75 V HN 0.924 nan 8.190 nan 0.000 0.443 76 M N 3.563 123.166 119.600 0.006 0.000 2.631 76 M HA 0.889 5.369 4.480 0.000 0.000 0.288 76 M C 0.016 176.300 176.300 -0.027 0.000 1.260 76 M CA -0.554 54.746 55.300 -0.001 0.000 0.842 76 M CB 2.247 34.894 32.600 0.077 0.000 1.743 76 M HN 0.577 nan 8.290 nan 0.000 0.461 77 G N 0.576 109.352 108.800 -0.041 0.000 2.537 77 G HA2 0.318 4.278 3.960 0.000 0.000 0.273 77 G HA3 0.318 4.278 3.960 0.000 0.000 0.273 77 G C 0.253 175.163 174.900 0.018 0.000 1.189 77 G CA -0.638 44.442 45.100 -0.033 0.000 0.881 77 G HN 0.974 nan 8.290 nan 0.000 0.535 78 R N 0.214 120.718 120.500 0.008 0.000 2.091 78 R HA -0.110 4.230 4.340 0.000 0.000 0.238 78 R C 2.249 178.612 176.300 0.105 0.000 1.136 78 R CA 1.718 57.848 56.100 0.051 0.000 0.959 78 R CB -0.202 30.102 30.300 0.006 0.000 0.856 78 R HN 0.558 nan 8.270 nan 0.000 0.437 79 K N -0.911 119.514 120.400 0.041 0.000 2.148 79 K HA -0.051 4.269 4.320 0.000 0.000 0.204 79 K C 1.943 178.548 176.600 0.007 0.000 1.050 79 K CA 1.806 58.104 56.287 0.018 0.000 0.942 79 K CB 0.024 32.516 32.500 -0.013 0.000 0.724 79 K HN 0.197 nan 8.250 nan 0.000 0.446 80 T N 0.316 114.879 114.554 0.015 0.000 2.857 80 T HA -0.158 4.192 4.350 0.000 0.000 0.266 80 T C 1.176 175.907 174.700 0.051 0.000 1.048 80 T CA 0.754 62.852 62.100 -0.004 0.000 1.139 80 T CB -0.203 68.652 68.868 -0.023 0.000 0.874 80 T HN 0.454 nan 8.240 nan 0.000 0.455 81 W N 2.567 123.830 121.300 -0.061 0.000 2.358 81 W HA -0.154 4.506 4.660 -0.000 0.000 0.303 81 W C 1.069 177.560 176.519 -0.046 0.000 1.208 81 W CA 1.231 58.550 57.345 -0.043 0.000 1.274 81 W CB -0.219 29.221 29.460 -0.032 0.000 1.138 81 W HN 0.228 nan 8.180 nan 0.000 0.515 82 D N 0.059 120.478 120.400 0.031 0.000 2.264 82 D HA -0.151 4.489 4.640 0.000 0.000 0.208 82 D C 2.346 178.559 176.300 -0.146 0.000 0.966 82 D CA 1.793 55.748 54.000 -0.075 0.000 0.864 82 D CB -0.331 40.478 40.800 0.016 0.000 0.933 82 D HN 0.233 nan 8.370 nan 0.000 0.499 83 S N -0.113 115.502 115.700 -0.141 0.000 2.496 83 S HA 0.000 4.470 4.470 0.000 0.000 0.224 83 S C 1.030 175.499 174.600 -0.218 0.000 0.996 83 S CA -0.190 57.909 58.200 -0.168 0.000 0.927 83 S CB -0.211 62.894 63.200 -0.159 0.000 0.774 83 S HN 0.096 nan 8.310 nan 0.000 0.524 84 I N 4.094 124.505 120.570 -0.265 0.000 2.416 84 I HA 0.282 4.452 4.170 0.000 0.000 0.288 84 I C -2.270 173.678 176.117 -0.282 0.000 1.051 84 I CA -2.563 58.563 61.300 -0.290 0.000 1.375 84 I CB 0.599 38.398 38.000 -0.335 0.000 1.407 84 I HN 0.026 nan 8.210 nan 0.000 0.516 85 P HA 0.062 nan 4.420 nan 0.000 0.264 85 P C -2.207 175.035 177.300 -0.097 0.000 1.193 85 P CA -1.222 61.802 63.100 -0.126 0.000 0.763 85 P CB 0.146 31.800 31.700 -0.077 0.000 0.810 86 P HA -0.195 nan 4.420 nan 0.000 0.218 86 P C 1.492 178.739 177.300 -0.089 0.000 1.146 86 P CA 1.785 64.805 63.100 -0.134 0.000 0.820 86 P CB 0.086 31.739 31.700 -0.080 0.000 0.778 87 K N -1.604 118.784 120.400 -0.020 0.000 2.167 87 K HA 0.028 4.349 4.320 0.000 0.000 0.203 87 K C 1.464 177.991 176.600 -0.121 0.000 1.052 87 K CA 1.058 57.315 56.287 -0.049 0.000 0.956 87 K CB -0.676 31.816 32.500 -0.014 0.000 0.735 87 K HN 0.024 nan 8.250 nan 0.000 0.451 88 F N 1.173 121.035 119.950 -0.148 0.000 2.780 88 F HA 0.091 4.618 4.527 -0.000 0.000 0.299 88 F C 0.680 176.363 175.800 -0.195 0.000 1.146 88 F CA 0.175 58.089 58.000 -0.144 0.000 1.428 88 F CB 0.180 39.101 39.000 -0.132 0.000 1.115 88 F HN -0.082 nan 8.300 nan 0.000 0.583 89 R N 1.105 121.520 120.500 -0.142 0.000 2.604 89 R HA 0.467 4.807 4.340 0.000 0.000 0.287 89 R C -2.986 173.161 176.300 -0.254 0.000 0.970 89 R CA -1.903 54.020 56.100 -0.295 0.000 0.946 89 R CB 0.669 30.522 30.300 -0.745 0.000 1.127 89 R HN -0.183 nan 8.270 nan 0.000 0.473 90 P HA 0.035 nan 4.420 nan 0.000 0.274 90 P C -0.442 176.853 177.300 -0.008 0.000 1.246 90 P CA -0.642 62.487 63.100 0.047 0.000 0.795 90 P CB 0.510 32.340 31.700 0.216 0.000 1.006 91 L N 3.270 124.554 121.223 0.100 0.000 2.562 91 L HA 0.123 4.463 4.340 0.000 0.000 0.271 91 L C -1.658 175.264 176.870 0.088 0.000 1.167 91 L CA -0.681 54.221 54.840 0.104 0.000 0.917 91 L CB -1.146 41.007 42.059 0.156 0.000 1.187 91 L HN 0.299 nan 8.230 nan 0.000 0.482 92 P HA 0.184 nan 4.420 nan 0.000 0.275 92 P C 0.699 178.040 177.300 0.068 0.000 1.227 92 P CA 0.187 63.338 63.100 0.085 0.000 0.781 92 P CB 1.090 32.828 31.700 0.064 0.000 0.906 93 G N 2.199 111.047 108.800 0.079 0.000 2.143 93 G HA2 -0.242 3.718 3.960 0.000 0.000 0.249 93 G HA3 -0.242 3.718 3.960 0.000 0.000 0.249 93 G C 0.054 174.982 174.900 0.047 0.000 0.981 93 G CA -0.149 44.981 45.100 0.049 0.000 0.665 93 G HN 0.666 nan 8.290 nan 0.000 0.528 94 R N -1.389 119.153 120.500 0.070 0.000 2.698 94 R HA 0.604 4.944 4.340 0.000 0.000 0.275 94 R C -0.681 175.680 176.300 0.101 0.000 1.001 94 R CA -1.043 55.101 56.100 0.073 0.000 0.896 94 R CB 1.577 31.908 30.300 0.051 0.000 1.218 94 R HN 0.222 nan 8.270 nan 0.000 0.462 95 L N 2.361 123.645 121.223 0.101 0.000 2.369 95 L HA 0.228 4.568 4.340 0.000 0.000 0.279 95 L C -0.611 176.314 176.870 0.091 0.000 1.108 95 L CA 0.434 55.337 54.840 0.105 0.000 0.852 95 L CB 0.340 42.469 42.059 0.117 0.000 1.169 95 L HN 0.493 nan 8.230 nan 0.000 0.452 96 N N 4.819 123.576 118.700 0.095 0.000 2.420 96 N HA 0.236 4.976 4.740 0.000 0.000 0.249 96 N C -1.225 174.276 175.510 -0.014 0.000 1.033 96 N CA -0.473 52.632 53.050 0.092 0.000 0.944 96 N CB 1.500 40.108 38.487 0.200 0.000 1.113 96 N HN 0.357 nan 8.380 nan 0.000 0.502 97 V N 3.439 123.335 119.914 -0.030 0.000 2.347 97 V HA 0.267 4.387 4.120 0.000 0.000 0.280 97 V C 0.235 176.260 176.094 -0.115 0.000 1.021 97 V CA -0.701 61.538 62.300 -0.103 0.000 0.847 97 V CB 1.460 33.211 31.823 -0.121 0.000 0.990 97 V HN 0.283 nan 8.190 nan 0.000 0.444 98 V N 6.572 126.371 119.914 -0.192 0.000 2.435 98 V HA 0.470 4.590 4.120 0.000 0.000 0.290 98 V C -0.069 175.926 176.094 -0.164 0.000 1.030 98 V CA -0.601 61.577 62.300 -0.205 0.000 0.881 98 V CB 1.735 33.301 31.823 -0.428 0.000 0.983 98 V HN 0.652 nan 8.190 nan 0.000 0.445 99 L N 3.992 125.145 121.223 -0.116 0.000 2.276 99 L HA 0.752 5.092 4.340 0.000 0.000 0.286 99 L C 0.203 177.021 176.870 -0.088 0.000 1.061 99 L CA 0.255 55.036 54.840 -0.098 0.000 0.807 99 L CB 1.399 43.409 42.059 -0.082 0.000 1.177 99 L HN 0.719 nan 8.230 nan 0.000 0.429 100 S N -0.033 115.616 115.700 -0.085 0.000 2.578 100 S HA 0.239 4.709 4.470 0.000 0.000 0.285 100 S C 0.294 174.855 174.600 -0.066 0.000 1.126 100 S CA -0.136 58.019 58.200 -0.075 0.000 0.878 100 S CB 1.603 64.748 63.200 -0.092 0.000 1.091 100 S HN 0.706 nan 8.310 nan 0.000 0.450 101 S N 2.109 117.775 115.700 -0.056 0.000 2.492 101 S HA 0.063 4.534 4.470 0.000 0.000 0.218 101 S C 1.395 175.959 174.600 -0.061 0.000 1.016 101 S CA 0.971 59.141 58.200 -0.049 0.000 0.916 101 S CB -0.322 62.855 63.200 -0.038 0.000 0.791 101 S HN 0.663 nan 8.310 nan 0.000 0.513 102 T N 2.847 117.354 114.554 -0.079 0.000 2.735 102 T HA 0.286 4.636 4.350 0.000 0.000 0.256 102 T C 0.586 175.175 174.700 -0.185 0.000 1.042 102 T CA 0.598 62.627 62.100 -0.117 0.000 1.147 102 T CB -0.365 68.436 68.868 -0.111 0.000 0.865 102 T HN 0.278 nan 8.240 nan 0.000 0.421 103 L N 2.429 123.553 121.223 -0.164 0.000 2.325 103 L HA 0.448 4.788 4.340 0.000 0.000 0.279 103 L C 0.848 177.704 176.870 -0.023 0.000 1.054 103 L CA -0.970 53.763 54.840 -0.179 0.000 0.804 103 L CB 1.329 43.317 42.059 -0.118 0.000 1.200 103 L HN 0.258 nan 8.230 nan 0.000 0.436 104 T N -2.798 111.871 114.554 0.192 0.000 2.852 104 T HA 0.063 4.413 4.350 0.000 0.000 0.281 104 T C 1.058 175.781 174.700 0.038 0.000 0.993 104 T CA -0.100 62.075 62.100 0.126 0.000 0.933 104 T CB 1.349 70.316 68.868 0.166 0.000 1.187 104 T HN 0.609 nan 8.240 nan 0.000 0.559 105 T N -0.926 113.618 114.554 -0.017 0.000 2.867 105 T HA -0.128 4.222 4.350 0.000 0.000 0.268 105 T C 1.937 176.614 174.700 -0.038 0.000 1.057 105 T CA 1.664 63.731 62.100 -0.055 0.000 1.136 105 T CB -0.568 68.273 68.868 -0.045 0.000 0.874 105 T HN 0.649 nan 8.240 nan 0.000 0.466 106 Q N -0.087 119.688 119.800 -0.042 0.000 2.123 106 Q HA -0.039 4.301 4.340 0.000 0.000 0.199 106 Q C 1.812 177.766 176.000 -0.076 0.000 0.966 106 Q CA 1.822 57.579 55.803 -0.077 0.000 0.845 106 Q CB -0.457 28.200 28.738 -0.136 0.000 0.907 106 Q HN 0.777 nan 8.270 nan 0.000 0.439 107 H N -0.826 118.234 119.070 -0.018 0.000 2.387 107 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 107 H C 1.682 177.020 175.328 0.016 0.000 1.090 107 H CA 1.629 57.675 56.048 -0.003 0.000 1.332 107 H CB 0.099 29.851 29.762 -0.016 0.000 1.386 107 H HN 0.196 nan 8.280 nan 0.000 0.516 108 L N -0.220 121.056 121.223 0.088 0.000 2.093 108 L HA -0.153 4.187 4.340 0.000 0.000 0.208 108 L C 1.949 178.916 176.870 0.162 0.000 1.085 108 L CA 0.792 55.659 54.840 0.045 0.000 0.755 108 L CB -0.248 41.635 42.059 -0.293 0.000 0.904 108 L HN 0.272 nan 8.230 nan 0.000 0.435 109 L N -0.633 120.645 121.223 0.091 0.000 2.156 109 L HA -0.160 4.180 4.340 0.000 0.000 0.208 109 L C 1.941 178.870 176.870 0.100 0.000 1.095 109 L CA 0.771 55.675 54.840 0.106 0.000 0.770 109 L CB -0.459 41.635 42.059 0.059 0.000 0.914 109 L HN 0.200 nan 8.230 nan 0.000 0.439 110 D N 0.082 120.530 120.400 0.079 0.000 2.310 110 D HA -0.099 4.541 4.640 0.000 0.000 0.212 110 D C 1.965 178.324 176.300 0.098 0.000 0.965 110 D CA 1.162 55.203 54.000 0.069 0.000 0.879 110 D CB -0.093 40.735 40.800 0.046 0.000 0.921 110 D HN 0.329 nan 8.370 nan 0.000 0.510 111 G N -0.314 108.573 108.800 0.145 0.000 3.088 111 G HA2 0.169 4.129 3.960 0.000 0.000 0.212 111 G HA3 0.169 4.129 3.960 0.000 0.000 0.212 111 G C 0.454 175.426 174.900 0.119 0.000 1.173 111 G CA -0.236 44.953 45.100 0.148 0.000 0.779 111 G HN 0.156 nan 8.290 nan 0.000 0.540 112 L N 0.342 121.633 121.223 0.113 0.000 2.312 112 L HA 0.299 4.639 4.340 0.000 0.000 0.281 112 L C -1.081 175.818 176.870 0.049 0.000 1.070 112 L CA -1.968 52.918 54.840 0.078 0.000 0.805 112 L CB 2.127 44.245 42.059 0.099 0.000 1.174 112 L HN -0.095 nan 8.230 nan 0.000 0.434 113 P HA -0.191 nan 4.420 nan 0.000 0.217 113 P C -0.829 176.485 177.300 0.023 0.000 1.162 113 P CA 1.429 64.540 63.100 0.018 0.000 0.901 113 P CB 0.021 31.725 31.700 0.006 0.000 0.793 114 D N -4.314 116.103 120.400 0.029 0.000 2.592 114 D HA 0.170 4.810 4.640 0.000 0.000 0.263 114 D C 0.717 177.039 176.300 0.036 0.000 1.132 114 D CA -0.806 53.210 54.000 0.028 0.000 0.996 114 D CB 0.367 41.179 40.800 0.020 0.000 1.442 114 D HN -0.242 nan 8.370 nan 0.000 0.486 115 E N 0.056 120.273 120.200 0.028 0.000 2.110 115 E HA -0.210 4.140 4.350 0.000 0.000 0.193 115 E C 1.460 178.080 176.600 0.032 0.000 0.988 115 E CA 0.917 57.334 56.400 0.028 0.000 0.804 115 E CB -0.022 29.688 29.700 0.017 0.000 0.745 115 E HN 0.744 nan 8.360 nan 0.000 0.458 116 E N 1.300 121.517 120.200 0.028 0.000 2.097 116 E HA -0.243 4.107 4.350 0.000 0.000 0.196 116 E C 1.968 178.596 176.600 0.047 0.000 1.000 116 E CA 1.322 57.737 56.400 0.025 0.000 0.804 116 E CB 0.047 29.758 29.700 0.018 0.000 0.740 116 E HN 0.052 nan 8.360 nan 0.000 0.454 117 K N -0.113 120.335 120.400 0.079 0.000 2.103 117 K HA -0.076 4.244 4.320 0.000 0.000 0.204 117 K C 2.381 179.096 176.600 0.193 0.000 1.052 117 K CA 0.965 57.351 56.287 0.165 0.000 0.945 117 K CB 0.102 32.679 32.500 0.128 0.000 0.722 117 K HN 0.055 nan 8.250 nan 0.000 0.443 118 R N 0.294 120.862 120.500 0.115 0.000 2.066 118 R HA -0.033 4.307 4.340 0.000 0.000 0.232 118 R C 1.920 178.266 176.300 0.076 0.000 1.131 118 R CA 1.301 57.461 56.100 0.101 0.000 0.955 118 R CB -0.292 30.047 30.300 0.066 0.000 0.851 118 R HN 0.226 nan 8.270 nan 0.000 0.432 119 N N 1.020 119.747 118.700 0.045 0.000 2.188 119 N HA -0.149 4.591 4.740 0.000 0.000 0.184 119 N C 1.820 177.326 175.510 -0.007 0.000 1.018 119 N CA 0.893 53.953 53.050 0.017 0.000 0.858 119 N CB -0.163 38.327 38.487 0.005 0.000 0.989 119 N HN 0.104 nan 8.380 nan 0.000 0.426 120 L N 0.951 122.156 121.223 -0.031 0.000 2.044 120 L HA -0.060 4.280 4.340 0.000 0.000 0.205 120 L C 0.941 177.686 176.870 -0.207 0.000 1.075 120 L CA 1.856 56.606 54.840 -0.151 0.000 0.747 120 L CB -0.592 41.322 42.059 -0.242 0.000 0.903 120 L HN 0.140 nan 8.230 nan 0.000 0.435 121 H N -0.828 118.262 119.070 0.034 0.000 2.610 121 H HA 0.377 4.933 4.556 0.000 0.000 0.302 121 H C 1.779 177.138 175.328 0.051 0.000 1.063 121 H CA 0.406 56.483 56.048 0.049 0.000 1.159 121 H CB 0.073 29.878 29.762 0.072 0.000 1.427 121 H HN 0.435 nan 8.280 nan 0.000 0.553 122 A N 0.856 123.734 122.820 0.096 0.000 1.898 122 A HA -0.193 4.127 4.320 0.000 0.000 0.216 122 A C 1.759 179.381 177.584 0.063 0.000 1.181 122 A CA 1.704 53.782 52.037 0.069 0.000 0.620 122 A CB -0.126 18.895 19.000 0.035 0.000 0.819 122 A HN 0.549 nan 8.150 nan 0.000 0.442 123 D N -0.971 119.462 120.400 0.055 0.000 2.349 123 D HA 0.055 4.695 4.640 0.000 0.000 0.224 123 D C 0.958 177.308 176.300 0.083 0.000 1.029 123 D CA 1.001 55.033 54.000 0.053 0.000 0.879 123 D CB -0.245 40.572 40.800 0.028 0.000 0.906 123 D HN 0.240 nan 8.370 nan 0.000 0.528 124 S N -0.512 115.256 115.700 0.113 0.000 2.593 124 S HA 0.293 4.763 4.470 0.000 0.000 0.236 124 S C -0.015 174.658 174.600 0.123 0.000 0.991 124 S CA -0.606 57.676 58.200 0.137 0.000 0.963 124 S CB 0.206 63.522 63.200 0.194 0.000 0.865 124 S HN 0.285 nan 8.310 nan 0.000 0.488 125 I N 1.036 121.656 120.570 0.082 0.000 2.571 125 I HA 0.561 4.731 4.170 0.000 0.000 0.289 125 I C -1.608 174.489 176.117 -0.034 0.000 1.115 125 I CA -0.633 60.669 61.300 0.004 0.000 1.045 125 I CB 1.678 39.673 38.000 -0.008 0.000 1.238 125 I HN -0.151 nan 8.210 nan 0.000 0.424 126 V N 6.845 126.707 119.914 -0.087 0.000 2.760 126 V HA 0.876 4.996 4.120 0.000 0.000 0.309 126 V C -0.152 175.847 176.094 -0.159 0.000 1.077 126 V CA -0.475 61.774 62.300 -0.085 0.000 0.910 126 V CB 1.727 33.522 31.823 -0.046 0.000 1.008 126 V HN 0.921 nan 8.190 nan 0.000 0.424 127 A N 4.124 126.860 122.820 -0.141 0.000 2.305 127 A HA 0.865 5.185 4.320 0.000 0.000 0.322 127 A C -0.793 176.722 177.584 -0.114 0.000 1.187 127 A CA -0.513 51.431 52.037 -0.155 0.000 0.825 127 A CB 1.386 20.302 19.000 -0.141 0.000 1.164 127 A HN 0.719 nan 8.150 nan 0.000 0.498 128 V N 2.943 122.785 119.914 -0.120 0.000 2.409 128 V HA 0.245 4.366 4.120 0.000 0.000 0.291 128 V C 0.433 176.478 176.094 -0.081 0.000 1.020 128 V CA -0.661 61.580 62.300 -0.099 0.000 0.848 128 V CB 1.473 33.226 31.823 -0.116 0.000 0.990 128 V HN 0.981 nan 8.190 nan 0.000 0.430 129 N N 3.888 122.551 118.700 -0.061 0.000 2.895 129 N HA 0.494 5.234 4.740 0.000 0.000 0.277 129 N C 0.265 175.747 175.510 -0.046 0.000 1.185 129 N CA 0.397 53.417 53.050 -0.050 0.000 1.106 129 N CB 0.161 38.627 38.487 -0.036 0.000 1.422 129 N HN 0.971 nan 8.380 nan 0.000 0.521 130 G N 0.290 109.059 108.800 -0.052 0.000 2.356 130 G HA2 0.345 4.305 3.960 0.000 0.000 0.281 130 G HA3 0.345 4.305 3.960 0.000 0.000 0.281 130 G C -0.653 174.215 174.900 -0.053 0.000 1.246 130 G CA -0.333 44.739 45.100 -0.047 0.000 0.889 130 G HN 0.445 nan 8.290 nan 0.000 0.486 131 G N -1.365 107.404 108.800 -0.051 0.000 2.671 131 G HA2 0.574 4.534 3.960 0.000 0.000 0.275 131 G HA3 0.574 4.534 3.960 0.000 0.000 0.275 131 G C 0.975 175.825 174.900 -0.083 0.000 1.368 131 G CA 0.238 45.305 45.100 -0.056 0.000 1.044 131 G HN 1.178 nan 8.290 nan 0.000 0.543 132 L N -0.517 120.649 121.223 -0.094 0.000 2.083 132 L HA 0.049 4.390 4.340 0.000 0.000 0.209 132 L C 2.462 179.228 176.870 -0.172 0.000 1.083 132 L CA 2.384 57.131 54.840 -0.155 0.000 0.752 132 L CB -0.456 41.494 42.059 -0.181 0.000 0.899 132 L HN 0.798 nan 8.230 nan 0.000 0.433 133 E N -0.855 119.277 120.200 -0.112 0.000 2.058 133 E HA -0.311 4.039 4.350 0.000 0.000 0.194 133 E C 2.127 178.677 176.600 -0.083 0.000 0.997 133 E CA 1.601 57.951 56.400 -0.085 0.000 0.801 133 E CB -0.027 29.651 29.700 -0.036 0.000 0.746 133 E HN 0.587 nan 8.360 nan 0.000 0.450 134 Q N 0.023 119.778 119.800 -0.074 0.000 2.124 134 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 134 Q C 1.887 177.828 176.000 -0.099 0.000 0.977 134 Q CA 1.719 57.479 55.803 -0.071 0.000 0.850 134 Q CB -0.279 28.422 28.738 -0.061 0.000 0.901 134 Q HN 0.365 nan 8.270 nan 0.000 0.429 135 A N 0.078 122.822 122.820 -0.128 0.000 1.898 135 A HA -0.114 4.206 4.320 0.000 0.000 0.216 135 A C 1.972 179.450 177.584 -0.177 0.000 1.181 135 A CA 1.042 52.981 52.037 -0.164 0.000 0.620 135 A CB -0.580 18.316 19.000 -0.173 0.000 0.819 135 A HN 0.347 nan 8.150 nan 0.000 0.442 136 L N -0.968 120.150 121.223 -0.174 0.000 2.141 136 L HA -0.210 4.130 4.340 0.000 0.000 0.209 136 L C 2.814 179.624 176.870 -0.100 0.000 1.094 136 L CA 1.201 55.948 54.840 -0.156 0.000 0.763 136 L CB -0.591 41.360 42.059 -0.180 0.000 0.908 136 L HN 0.494 nan 8.230 nan 0.000 0.437 137 Q N -0.217 119.533 119.800 -0.082 0.000 2.050 137 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 137 Q C 2.247 178.221 176.000 -0.045 0.000 0.980 137 Q CA 1.506 57.279 55.803 -0.049 0.000 0.840 137 Q CB -0.199 28.516 28.738 -0.038 0.000 0.898 137 Q HN 0.325 nan 8.270 nan 0.000 0.424 138 L N 0.372 121.546 121.223 -0.082 0.000 2.056 138 L HA -0.126 4.214 4.340 0.000 0.000 0.207 138 L C 1.861 178.653 176.870 -0.130 0.000 1.078 138 L CA 1.538 56.319 54.840 -0.098 0.000 0.749 138 L CB -0.234 41.719 42.059 -0.177 0.000 0.901 138 L HN 0.186 nan 8.230 nan 0.000 0.433 139 L N -0.502 120.601 121.223 -0.200 0.000 2.456 139 L HA -0.066 4.274 4.340 0.000 0.000 0.224 139 L C 2.303 179.182 176.870 0.014 0.000 1.148 139 L CA 0.679 55.430 54.840 -0.149 0.000 0.825 139 L CB -0.597 41.366 42.059 -0.160 0.000 0.937 139 L HN 0.370 nan 8.230 nan 0.000 0.450 140 A N -1.326 121.496 122.820 0.003 0.000 2.208 140 A HA 0.059 4.379 4.320 0.000 0.000 0.209 140 A C 1.323 178.948 177.584 0.069 0.000 1.161 140 A CA 0.093 52.145 52.037 0.024 0.000 0.782 140 A CB -0.131 18.866 19.000 -0.006 0.000 0.816 140 A HN 0.266 nan 8.150 nan 0.000 0.477 141 S N 0.970 116.742 115.700 0.121 0.000 2.572 141 S HA 0.226 4.696 4.470 0.000 0.000 0.279 141 S C -1.493 173.181 174.600 0.123 0.000 1.341 141 S CA -0.750 57.535 58.200 0.142 0.000 1.043 141 S CB 0.793 64.124 63.200 0.218 0.000 0.887 141 S HN 0.168 nan 8.310 nan 0.000 0.516 142 P HA -0.136 nan 4.420 nan 0.000 0.217 142 P C 0.536 177.820 177.300 -0.027 0.000 1.148 142 P CA 1.200 64.316 63.100 0.028 0.000 0.834 142 P CB -0.042 31.670 31.700 0.019 0.000 0.783 143 N N -2.156 116.488 118.700 -0.093 0.000 2.223 143 N HA -0.170 4.570 4.740 0.000 0.000 0.185 143 N C 1.137 176.365 175.510 -0.470 0.000 1.016 143 N CA 1.340 54.188 53.050 -0.337 0.000 0.863 143 N CB -0.709 37.443 38.487 -0.559 0.000 0.983 143 N HN 0.366 nan 8.380 nan 0.000 0.429 144 Y N -1.001 119.302 120.300 0.004 0.000 2.535 144 Y HA 0.326 4.876 4.550 0.000 0.000 0.264 144 Y C 0.276 176.179 175.900 0.005 0.000 1.087 144 Y CA -0.024 58.078 58.100 0.004 0.000 1.285 144 Y CB 0.246 38.706 38.460 -0.001 0.000 1.200 144 Y HN -0.209 nan 8.280 nan 0.000 0.514 145 T N 4.113 118.752 114.554 0.142 0.000 2.758 145 T HA 0.255 4.606 4.350 0.000 0.000 0.285 145 T C -2.412 172.316 174.700 0.047 0.000 0.981 145 T CA -1.447 60.702 62.100 0.081 0.000 0.965 145 T CB 1.636 70.545 68.868 0.068 0.000 0.927 145 T HN -0.047 nan 8.240 nan 0.000 0.448 146 P HA 0.282 nan 4.420 nan 0.000 0.262 146 P C 0.903 178.227 177.300 0.040 0.000 1.651 146 P CA -0.245 62.877 63.100 0.037 0.000 1.119 146 P CB 0.230 31.943 31.700 0.022 0.000 1.552 147 S N 0.283 116.006 115.700 0.039 0.000 2.383 147 S HA -0.041 4.429 4.470 0.000 0.000 0.229 147 S C 1.131 175.766 174.600 0.058 0.000 1.030 147 S CA 0.712 58.934 58.200 0.036 0.000 1.002 147 S CB -0.449 62.758 63.200 0.012 0.000 0.829 147 S HN 0.163 nan 8.310 nan 0.000 0.467 148 I N 2.567 123.188 120.570 0.085 0.000 2.363 148 I HA 0.147 4.317 4.170 0.000 0.000 0.292 148 I C 1.483 177.636 176.117 0.060 0.000 1.075 148 I CA -0.229 61.123 61.300 0.086 0.000 1.333 148 I CB 0.446 38.511 38.000 0.109 0.000 1.415 148 I HN 0.317 nan 8.210 nan 0.000 0.502 149 E N 4.650 124.882 120.200 0.053 0.000 2.015 149 E HA -0.088 4.262 4.350 0.000 0.000 0.191 149 E C -0.194 176.419 176.600 0.022 0.000 0.991 149 E CA 1.155 57.580 56.400 0.042 0.000 0.802 149 E CB 0.416 30.143 29.700 0.045 0.000 0.759 149 E HN 0.627 nan 8.360 nan 0.000 0.447 150 T N 0.797 115.353 114.554 0.004 0.000 2.921 150 T HA 0.392 4.742 4.350 0.000 0.000 0.297 150 T C -0.978 173.636 174.700 -0.143 0.000 1.013 150 T CA -0.741 61.290 62.100 -0.114 0.000 0.990 150 T CB 2.094 70.829 68.868 -0.221 0.000 1.023 150 T HN -0.089 nan 8.240 nan 0.000 0.447 151 V N 3.623 123.449 119.914 -0.148 0.000 2.546 151 V HA 0.402 4.522 4.120 0.000 0.000 0.284 151 V C -1.012 174.969 176.094 -0.189 0.000 1.050 151 V CA -0.482 61.782 62.300 -0.059 0.000 0.981 151 V CB 0.324 32.169 31.823 0.036 0.000 0.990 151 V HN 0.792 nan 8.190 nan 0.000 0.474 152 Y N 2.572 122.948 120.300 0.127 0.000 2.331 152 Y HA 0.429 4.979 4.550 0.000 0.000 0.334 152 Y C 0.264 176.277 175.900 0.188 0.000 0.960 152 Y CA -0.485 57.711 58.100 0.159 0.000 1.130 152 Y CB 1.685 40.164 38.460 0.031 0.000 1.164 152 Y HN 0.700 nan 8.280 nan 0.000 0.458 153 C N 6.978 126.547 119.300 0.448 0.000 2.415 153 C HA 0.557 5.017 4.460 0.000 0.000 0.369 153 C C 1.085 176.295 174.990 0.367 0.000 1.279 153 C CA -0.444 58.782 59.018 0.347 0.000 1.886 153 C CB -1.734 26.273 27.740 0.445 0.000 2.468 153 C HN 0.904 nan 8.230 nan 0.000 0.553 154 I N 3.460 124.154 120.570 0.207 0.000 3.813 154 I HA 0.396 4.566 4.170 0.000 0.000 0.323 154 I C 1.022 177.072 176.117 -0.112 0.000 1.536 154 I CA 0.111 61.552 61.300 0.234 0.000 1.083 154 I CB -0.327 37.905 38.000 0.387 0.000 1.265 154 I HN 0.641 nan 8.210 nan 0.000 0.507 155 G N 0.963 109.470 108.800 -0.488 0.000 2.887 155 G HA2 0.545 4.505 3.960 0.000 0.000 0.211 155 G HA3 0.545 4.505 3.960 0.000 0.000 0.211 155 G C 0.782 175.432 174.900 -0.417 0.000 1.152 155 G CA 0.354 45.256 45.100 -0.331 0.000 0.769 155 G HN 0.836 nan 8.290 nan 0.000 0.541 156 G N -1.505 106.800 108.800 -0.824 0.000 2.661 156 G HA2 0.284 4.244 3.960 0.000 0.000 0.685 156 G HA3 0.284 4.244 3.960 0.000 0.000 0.685 156 G C 1.007 175.797 174.900 -0.182 0.000 1.298 156 G CA -0.155 44.713 45.100 -0.387 0.000 0.855 156 G HN 0.965 nan 8.290 nan 0.000 0.560 157 G N 0.066 108.915 108.800 0.082 0.000 2.476 157 G HA2 -0.002 3.958 3.960 0.000 0.000 0.218 157 G HA3 -0.002 3.958 3.960 0.000 0.000 0.218 157 G C 2.436 177.439 174.900 0.172 0.000 1.164 157 G CA 3.061 48.299 45.100 0.231 0.000 0.768 157 G HN 2.208 nan 8.290 nan 0.000 0.560 158 S N 0.337 116.081 115.700 0.073 0.000 2.359 158 S HA -0.141 4.329 4.470 0.000 0.000 0.224 158 S C 2.316 176.946 174.600 0.051 0.000 1.035 158 S CA 1.803 60.036 58.200 0.055 0.000 1.018 158 S CB -0.680 62.531 63.200 0.019 0.000 0.876 158 S HN 0.193 nan 8.310 nan 0.000 0.448 159 V N 0.327 120.237 119.914 -0.007 0.000 2.358 159 V HA -0.101 4.019 4.120 0.000 0.000 0.246 159 V C 2.408 178.560 176.094 0.098 0.000 1.047 159 V CA 1.511 63.796 62.300 -0.024 0.000 1.035 159 V CB -1.314 30.430 31.823 -0.130 0.000 0.658 159 V HN 0.375 nan 8.190 nan 0.000 0.452 160 Y N 1.246 121.647 120.300 0.169 0.000 2.128 160 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 160 Y C 2.653 178.676 175.900 0.206 0.000 1.154 160 Y CA 1.065 59.328 58.100 0.271 0.000 1.149 160 Y CB -1.326 37.379 38.460 0.408 0.000 0.976 160 Y HN 0.198 nan 8.280 nan 0.000 0.505 161 A N -0.343 122.658 122.820 0.302 0.000 1.933 161 A HA -0.235 4.085 4.320 0.000 0.000 0.218 161 A C 2.247 179.910 177.584 0.131 0.000 1.175 161 A CA 1.835 53.971 52.037 0.166 0.000 0.628 161 A CB -0.698 18.377 19.000 0.126 0.000 0.814 161 A HN 0.531 nan 8.150 nan 0.000 0.444 162 E N -0.354 119.922 120.200 0.127 0.000 2.106 162 E HA -0.065 4.285 4.350 0.000 0.000 0.192 162 E C 2.170 178.853 176.600 0.139 0.000 0.984 162 E CA 0.792 57.249 56.400 0.095 0.000 0.806 162 E CB -0.211 29.518 29.700 0.049 0.000 0.750 162 E HN 0.559 nan 8.360 nan 0.000 0.458 163 A N 0.842 123.792 122.820 0.217 0.000 1.933 163 A HA -0.133 4.187 4.320 0.000 0.000 0.218 163 A C 1.820 179.600 177.584 0.327 0.000 1.175 163 A CA 0.913 53.179 52.037 0.382 0.000 0.628 163 A CB -0.223 19.111 19.000 0.557 0.000 0.814 163 A HN 0.263 nan 8.150 nan 0.000 0.444 164 L N -0.380 120.964 121.223 0.202 0.000 2.627 164 L HA 0.162 4.502 4.340 0.000 0.000 0.232 164 L C 0.883 177.794 176.870 0.068 0.000 1.150 164 L CA 0.619 55.515 54.840 0.094 0.000 0.917 164 L CB -1.422 40.608 42.059 -0.049 0.000 1.104 164 L HN 0.631 nan 8.230 nan 0.000 0.445 165 R N -1.168 119.383 120.500 0.085 0.000 2.795 165 R HA 0.650 4.990 4.340 0.000 0.000 0.275 165 R C -2.924 173.406 176.300 0.050 0.000 0.981 165 R CA -1.885 54.246 56.100 0.052 0.000 0.917 165 R CB 0.950 31.281 30.300 0.052 0.000 1.202 165 R HN -0.242 nan 8.270 nan 0.000 0.469 166 P HA 0.082 nan 4.420 nan 0.000 0.269 166 P C -1.800 175.568 177.300 0.113 0.000 1.209 166 P CA -1.071 62.078 63.100 0.081 0.000 0.776 166 P CB 0.428 32.224 31.700 0.159 0.000 0.876 167 P HA 0.012 nan 4.420 nan 0.000 0.231 167 P C 0.642 178.077 177.300 0.224 0.000 1.168 167 P CA 0.602 63.837 63.100 0.226 0.000 0.779 167 P CB -0.147 31.651 31.700 0.162 0.000 0.844 168 C N -0.212 119.190 119.300 0.170 0.000 2.425 168 C HA -0.072 4.388 4.460 0.000 0.000 0.277 168 C C 2.832 178.047 174.990 0.374 0.000 1.280 168 C CA 0.654 59.821 59.018 0.248 0.000 1.744 168 C CB -1.647 26.196 27.740 0.172 0.000 1.989 168 C HN 0.132 nan 8.230 nan 0.000 0.491 169 V N 0.525 120.555 119.914 0.193 0.000 2.720 169 V HA -0.185 3.935 4.120 0.000 0.000 0.256 169 V C 2.328 178.455 176.094 0.056 0.000 1.082 169 V CA 1.876 64.256 62.300 0.132 0.000 1.101 169 V CB -0.785 31.061 31.823 0.039 0.000 0.693 169 V HN 0.624 nan 8.190 nan 0.000 0.479 170 H N -0.953 118.236 119.070 0.198 0.000 2.524 170 H HA 0.080 4.636 4.556 0.000 0.000 0.282 170 H C 1.673 177.112 175.328 0.186 0.000 1.016 170 H CA 0.857 56.997 56.048 0.154 0.000 1.270 170 H CB 0.257 30.101 29.762 0.136 0.000 1.394 170 H HN 0.316 nan 8.280 nan 0.000 0.568 171 L N 0.728 122.143 121.223 0.320 0.000 2.607 171 L HA 0.080 4.420 4.340 0.000 0.000 0.228 171 L C 0.406 177.323 176.870 0.079 0.000 1.123 171 L CA -0.015 54.998 54.840 0.287 0.000 0.890 171 L CB -0.470 41.797 42.059 0.345 0.000 1.103 171 L HN 0.080 nan 8.230 nan 0.000 0.468 172 L N 0.874 122.040 121.223 -0.095 0.000 2.325 172 L HA 0.145 4.485 4.340 0.000 0.000 0.284 172 L C 1.312 178.138 176.870 -0.073 0.000 1.089 172 L CA 0.582 55.159 54.840 -0.439 0.000 0.836 172 L CB 0.769 42.686 42.059 -0.237 0.000 1.184 172 L HN 0.111 nan 8.230 nan 0.000 0.444 173 Q N 4.405 124.138 119.800 -0.112 0.000 2.302 173 Q HA 0.404 4.744 4.340 0.000 0.000 0.202 173 Q C 0.038 176.066 176.000 0.045 0.000 0.936 173 Q CA 0.810 56.612 55.803 -0.001 0.000 0.886 173 Q CB 0.426 29.173 28.738 0.014 0.000 0.986 173 Q HN 0.719 nan 8.270 nan 0.000 0.487 174 A N 0.400 123.251 122.820 0.052 0.000 2.555 174 A HA 0.613 4.933 4.320 0.000 0.000 0.297 174 A C -1.421 176.138 177.584 -0.041 0.000 1.060 174 A CA -0.635 51.402 52.037 0.000 0.000 0.710 174 A CB 0.923 19.826 19.000 -0.162 0.000 1.282 174 A HN 0.120 nan 8.150 nan 0.000 0.399 175 I N 2.165 122.670 120.570 -0.107 0.000 2.355 175 I HA 0.336 4.506 4.170 0.000 0.000 0.288 175 I C -1.331 174.713 176.117 -0.121 0.000 0.999 175 I CA -0.408 60.836 61.300 -0.093 0.000 1.163 175 I CB 1.293 39.166 38.000 -0.212 0.000 1.316 175 I HN 0.642 nan 8.210 nan 0.000 0.454 176 Y N 6.109 126.502 120.300 0.154 0.000 2.434 176 Y HA 0.434 4.984 4.550 0.000 0.000 0.341 176 Y C 0.323 176.335 175.900 0.186 0.000 0.965 176 Y CA -0.482 57.757 58.100 0.232 0.000 1.205 176 Y CB 0.768 39.421 38.460 0.323 0.000 1.121 176 Y HN 0.414 nan 8.280 nan 0.000 0.507 177 R N 2.582 123.234 120.500 0.253 0.000 2.360 177 R HA 0.436 4.776 4.340 0.000 0.000 0.318 177 R C -1.228 175.143 176.300 0.119 0.000 0.950 177 R CA -0.378 55.792 56.100 0.117 0.000 0.837 177 R CB 1.035 31.359 30.300 0.040 0.000 1.165 177 R HN 0.587 nan 8.270 nan 0.000 0.458 178 T N 3.100 117.707 114.554 0.089 0.000 2.799 178 T HA 0.258 4.608 4.350 0.000 0.000 0.286 178 T C -0.287 174.263 174.700 -0.249 0.000 0.973 178 T CA -0.154 61.918 62.100 -0.047 0.000 1.035 178 T CB 1.502 70.417 68.868 0.079 0.000 0.932 178 T HN 0.414 nan 8.240 nan 0.000 0.469 179 T N 4.676 118.904 114.554 -0.543 0.000 2.758 179 T HA 0.426 4.776 4.350 0.000 0.000 0.285 179 T C 0.123 174.458 174.700 -0.608 0.000 0.981 179 T CA -0.726 60.993 62.100 -0.634 0.000 0.965 179 T CB 0.420 68.749 68.868 -0.898 0.000 0.927 179 T HN 0.345 nan 8.240 nan 0.000 0.448 180 I N 3.435 123.670 120.570 -0.559 0.000 2.325 180 I HA 0.265 4.435 4.170 0.000 0.000 0.291 180 I C 0.895 176.768 176.117 -0.406 0.000 1.019 180 I CA -0.675 60.286 61.300 -0.564 0.000 1.302 180 I CB 0.610 37.978 38.000 -1.053 0.000 1.401 180 I HN 0.403 nan 8.210 nan 0.000 0.485 181 R N 5.432 125.789 120.500 -0.238 0.000 2.853 181 R HA 0.499 4.840 4.340 0.000 0.000 0.238 181 R C -0.292 175.929 176.300 -0.131 0.000 1.538 181 R CA -0.058 55.965 56.100 -0.129 0.000 1.166 181 R CB -0.231 30.044 30.300 -0.042 0.000 1.201 181 R HN 0.758 nan 8.270 nan 0.000 0.606 182 A N 0.381 123.106 122.820 -0.158 0.000 2.605 182 A HA 0.418 4.738 4.320 0.000 0.000 0.294 182 A C -0.724 176.811 177.584 -0.081 0.000 1.062 182 A CA -0.554 51.416 52.037 -0.111 0.000 0.682 182 A CB 1.741 20.662 19.000 -0.133 0.000 1.278 182 A HN 0.268 nan 8.150 nan 0.000 0.410 183 S N 1.940 117.625 115.700 -0.024 0.000 2.457 183 S HA 0.287 4.757 4.470 0.000 0.000 0.216 183 S C -0.603 174.023 174.600 0.043 0.000 1.392 183 S CA -0.354 57.854 58.200 0.013 0.000 1.102 183 S CB 0.179 63.391 63.200 0.021 0.000 1.114 183 S HN 0.532 nan 8.310 nan 0.000 0.484 184 E N 1.632 121.872 120.200 0.067 0.000 2.217 184 E HA 0.176 4.526 4.350 0.000 0.000 0.279 184 E C 0.470 177.128 176.600 0.098 0.000 1.068 184 E CA -0.050 56.411 56.400 0.102 0.000 0.882 184 E CB 1.130 30.946 29.700 0.193 0.000 1.039 184 E HN 0.383 nan 8.360 nan 0.000 0.418 185 S N 1.480 117.226 115.700 0.076 0.000 2.461 185 S HA -0.119 4.351 4.470 0.000 0.000 0.228 185 S C 1.783 176.416 174.600 0.055 0.000 1.005 185 S CA 0.856 59.100 58.200 0.074 0.000 0.942 185 S CB 0.103 63.337 63.200 0.056 0.000 0.776 185 S HN 0.554 nan 8.310 nan 0.000 0.514 186 S N 0.164 115.888 115.700 0.040 0.000 2.507 186 S HA 0.008 4.478 4.470 0.000 0.000 0.235 186 S C 0.787 175.369 174.600 -0.030 0.000 0.988 186 S CA -0.057 58.148 58.200 0.007 0.000 0.944 186 S CB -0.900 62.301 63.200 0.001 0.000 0.762 186 S HN 0.417 nan 8.310 nan 0.000 0.526 187 C N 3.399 122.677 119.300 -0.037 0.000 2.629 187 C HA 0.534 4.995 4.460 0.000 0.000 0.410 187 C C 1.940 176.771 174.990 -0.265 0.000 1.339 187 C CA 0.100 59.015 59.018 -0.171 0.000 1.810 187 C CB 0.201 27.819 27.740 -0.204 0.000 2.549 187 C HN 0.729 nan 8.230 nan 0.000 0.589 188 S N 1.455 116.983 115.700 -0.286 0.000 2.549 188 S HA 0.154 4.624 4.470 0.000 0.000 0.225 188 S C -0.003 174.434 174.600 -0.272 0.000 1.039 188 S CA -0.029 58.057 58.200 -0.189 0.000 0.942 188 S CB -0.050 63.116 63.200 -0.056 0.000 0.881 188 S HN 0.486 nan 8.310 nan 0.000 0.503 189 V N 2.668 122.351 119.914 -0.385 0.000 2.435 189 V HA 0.621 4.741 4.120 0.000 0.000 0.290 189 V C -0.995 174.871 176.094 -0.380 0.000 1.030 189 V CA -0.675 61.496 62.300 -0.215 0.000 0.881 189 V CB 0.734 32.520 31.823 -0.061 0.000 0.983 189 V HN 0.353 nan 8.190 nan 0.000 0.445 190 F N 3.623 123.652 119.950 0.131 0.000 2.579 190 F HA 0.730 5.257 4.527 0.000 0.000 0.324 190 F C -0.549 175.374 175.800 0.205 0.000 1.058 190 F CA -0.861 57.227 58.000 0.146 0.000 0.944 190 F CB 2.066 41.118 39.000 0.088 0.000 1.245 190 F HN 0.444 nan 8.300 nan 0.000 0.477 191 F N 2.220 122.301 119.950 0.220 0.000 2.561 191 F HA 0.710 5.237 4.527 0.000 0.000 0.313 191 F C -1.147 174.675 175.800 0.036 0.000 1.126 191 F CA -0.567 57.474 58.000 0.069 0.000 0.918 191 F CB 1.292 40.246 39.000 -0.077 0.000 1.199 191 F HN 0.406 nan 8.300 nan 0.000 0.444 192 R N 4.669 124.770 120.500 -0.666 0.000 2.651 192 R HA 0.608 4.948 4.340 0.000 0.000 0.278 192 R C -1.499 174.372 176.300 -0.716 0.000 1.010 192 R CA -1.238 54.568 56.100 -0.492 0.000 0.896 192 R CB 2.418 32.590 30.300 -0.212 0.000 1.211 192 R HN 0.542 nan 8.270 nan 0.000 0.456 193 V N 0.219 119.837 119.914 -0.494 0.000 2.439 193 V HA 0.536 4.656 4.120 0.000 0.000 0.282 193 V C -2.250 173.713 176.094 -0.220 0.000 1.039 193 V CA -1.974 60.059 62.300 -0.444 0.000 0.913 193 V CB 0.781 32.310 31.823 -0.490 0.000 0.983 193 V HN 0.575 nan 8.190 nan 0.000 0.460 194 P HA 0.348 nan 4.420 nan 0.000 0.271 194 P C -0.302 177.049 177.300 0.086 0.000 1.218 194 P CA -0.183 62.914 63.100 -0.006 0.000 0.780 194 P CB 0.526 32.249 31.700 0.038 0.000 0.901 195 E N 0.315 120.553 120.200 0.062 0.000 2.349 195 E HA 0.079 4.429 4.350 0.000 0.000 0.262 195 E C 1.260 177.914 176.600 0.089 0.000 1.088 195 E CA -0.299 56.149 56.400 0.079 0.000 0.899 195 E CB 0.619 30.344 29.700 0.041 0.000 1.044 195 E HN 0.374 nan 8.360 nan 0.000 0.420 196 S N 1.852 117.602 115.700 0.084 0.000 2.422 196 S HA -0.249 4.221 4.470 0.000 0.000 0.248 196 S C 1.545 176.167 174.600 0.038 0.000 1.069 196 S CA 2.117 60.351 58.200 0.056 0.000 1.214 196 S CB -0.490 62.731 63.200 0.036 0.000 1.122 196 S HN 0.730 nan 8.310 nan 0.000 0.432 197 G N 0.952 109.770 108.800 0.029 0.000 3.371 197 G HA2 0.339 4.299 3.960 0.000 0.000 0.248 197 G HA3 0.339 4.299 3.960 0.000 0.000 0.248 197 G C 0.348 175.262 174.900 0.024 0.000 1.161 197 G CA 0.435 45.547 45.100 0.021 0.000 0.796 197 G HN 0.763 nan 8.290 nan 0.000 0.539 198 T N -2.942 111.631 114.554 0.032 0.000 2.904 198 T HA 0.317 4.667 4.350 0.000 0.000 0.290 198 T C 1.012 175.731 174.700 0.032 0.000 1.018 198 T CA -0.358 61.759 62.100 0.028 0.000 1.075 198 T CB 2.128 71.013 68.868 0.028 0.000 0.986 198 T HN 0.213 nan 8.240 nan 0.000 0.523 199 E N 1.212 121.428 120.200 0.027 0.000 2.085 199 E HA -0.162 4.188 4.350 0.000 0.000 0.194 199 E C 2.376 178.998 176.600 0.037 0.000 0.994 199 E CA 1.264 57.682 56.400 0.030 0.000 0.801 199 E CB -0.399 29.316 29.700 0.024 0.000 0.743 199 E HN 0.855 nan 8.360 nan 0.000 0.453 200 A N 1.106 123.945 122.820 0.031 0.000 2.121 200 A HA -0.016 4.304 4.320 0.000 0.000 0.218 200 A C 2.245 179.858 177.584 0.049 0.000 1.154 200 A CA 1.310 53.366 52.037 0.030 0.000 0.679 200 A CB -0.321 18.686 19.000 0.012 0.000 0.795 200 A HN 0.275 nan 8.150 nan 0.000 0.458 201 A N -1.267 121.592 122.820 0.064 0.000 2.119 201 A HA 0.411 4.731 4.320 0.000 0.000 0.216 201 A C 1.663 179.295 177.584 0.079 0.000 1.152 201 A CA 1.212 53.310 52.037 0.101 0.000 0.708 201 A CB -0.807 18.256 19.000 0.104 0.000 0.805 201 A HN 1.960 nan 8.150 nan 0.000 0.460 202 A N -2.375 120.487 122.820 0.070 0.000 2.783 202 A HA 0.137 4.457 4.320 0.000 0.000 0.292 202 A C 1.954 179.614 177.584 0.127 0.000 1.495 202 A CA 1.525 53.622 52.037 0.099 0.000 0.787 202 A CB -1.968 17.089 19.000 0.095 0.000 1.017 202 A HN 2.518 nan 8.150 nan 0.000 0.516 203 G N -2.685 106.158 108.800 0.073 0.000 2.176 203 G HA2 -0.188 3.772 3.960 0.000 0.000 0.253 203 G HA3 -0.188 3.772 3.960 0.000 0.000 0.253 203 G C 0.018 174.918 174.900 -0.001 0.000 0.979 203 G CA 0.263 45.390 45.100 0.046 0.000 0.641 203 G HN 1.354 nan 8.290 nan 0.000 0.530 204 I N 1.419 121.974 120.570 -0.026 0.000 2.441 204 I HA 0.345 4.515 4.170 0.000 0.000 0.287 204 I C 0.365 176.361 176.117 -0.202 0.000 1.049 204 I CA -0.437 60.751 61.300 -0.186 0.000 1.381 204 I CB 0.947 38.770 38.000 -0.296 0.000 1.409 204 I HN 0.200 nan 8.210 nan 0.000 0.523 205 E N 5.737 125.769 120.200 -0.279 0.000 2.101 205 E HA 0.229 4.579 4.350 0.000 0.000 0.260 205 E C -1.346 175.117 176.600 -0.229 0.000 0.897 205 E CA -0.386 55.916 56.400 -0.163 0.000 0.744 205 E CB 0.832 30.474 29.700 -0.097 0.000 1.140 205 E HN 0.387 nan 8.360 nan 0.000 0.419 206 W N 3.309 124.604 121.300 -0.009 0.000 2.272 206 W HA 0.143 4.803 4.660 0.000 0.000 0.318 206 W C 0.595 177.112 176.519 -0.003 0.000 1.255 206 W CA -0.146 57.194 57.345 -0.009 0.000 1.200 206 W CB 0.793 30.249 29.460 -0.007 0.000 1.170 206 W HN 0.421 nan 8.180 nan 0.000 0.549 207 Q N 2.627 122.572 119.800 0.242 0.000 2.462 207 Q HA 0.539 4.879 4.340 0.000 0.000 0.285 207 Q C -0.922 175.169 176.000 0.152 0.000 1.035 207 Q CA -1.434 54.457 55.803 0.147 0.000 0.799 207 Q CB 1.638 30.417 28.738 0.069 0.000 1.452 207 Q HN 0.655 nan 8.270 nan 0.000 0.404 208 R N 0.735 121.303 120.500 0.113 0.000 2.265 208 R HA 0.216 4.556 4.340 0.000 0.000 0.314 208 R C 0.260 176.614 176.300 0.090 0.000 1.053 208 R CA -0.392 55.770 56.100 0.103 0.000 0.931 208 R CB 1.242 31.597 30.300 0.091 0.000 1.024 208 R HN 0.936 nan 8.270 nan 0.000 0.457 209 E N 2.448 122.704 120.200 0.094 0.000 2.046 209 E HA -0.086 4.264 4.350 0.000 0.000 0.190 209 E C -0.240 176.422 176.600 0.104 0.000 0.982 209 E CA 1.479 57.941 56.400 0.105 0.000 0.800 209 E CB 0.374 30.141 29.700 0.112 0.000 0.756 209 E HN 0.811 nan 8.360 nan 0.000 0.449 210 T N -1.378 113.238 114.554 0.102 0.000 2.909 210 T HA 0.592 4.942 4.350 0.000 0.000 0.299 210 T C -0.603 174.161 174.700 0.106 0.000 1.073 210 T CA -0.898 61.264 62.100 0.103 0.000 0.999 210 T CB 1.886 70.827 68.868 0.122 0.000 1.098 210 T HN 0.154 nan 8.240 nan 0.000 0.477 211 I N 2.328 122.949 120.570 0.086 0.000 2.533 211 I HA 0.568 4.738 4.170 0.000 0.000 0.290 211 I C 0.195 176.354 176.117 0.071 0.000 1.056 211 I CA -0.585 60.769 61.300 0.089 0.000 1.057 211 I CB 2.118 40.137 38.000 0.033 0.000 1.240 211 I HN 1.060 nan 8.210 nan 0.000 0.423 212 S N 5.034 120.802 115.700 0.114 0.000 2.624 212 S HA 0.378 4.848 4.470 0.000 0.000 0.263 212 S C 0.032 174.625 174.600 -0.012 0.000 1.287 212 S CA -0.552 57.700 58.200 0.085 0.000 0.990 212 S CB 0.934 64.245 63.200 0.185 0.000 0.950 212 S HN 0.712 nan 8.310 nan 0.000 0.561 213 E N 0.395 120.575 120.200 -0.033 0.000 2.409 213 E HA 0.066 4.416 4.350 0.000 0.000 0.257 213 E C 0.011 176.532 176.600 -0.132 0.000 1.150 213 E CA -0.163 56.186 56.400 -0.086 0.000 0.942 213 E CB 0.360 30.021 29.700 -0.065 0.000 0.979 213 E HN 0.713 nan 8.360 nan 0.000 0.447 214 E N 1.734 121.841 120.200 -0.155 0.000 2.324 214 E HA 0.076 4.426 4.350 0.000 0.000 0.271 214 E C -0.969 175.494 176.600 -0.229 0.000 1.028 214 E CA -0.079 56.219 56.400 -0.169 0.000 0.890 214 E CB 0.393 30.018 29.700 -0.125 0.000 1.004 214 E HN 0.259 nan 8.360 nan 0.000 0.431 215 L N 3.051 124.012 121.223 -0.437 0.000 2.322 215 L HA 0.455 4.795 4.340 0.000 0.000 0.269 215 L C -0.096 176.547 176.870 -0.380 0.000 1.012 215 L CA -0.909 53.623 54.840 -0.514 0.000 0.815 215 L CB 2.223 43.746 42.059 -0.894 0.000 1.295 215 L HN 0.463 nan 8.230 nan 0.000 0.438 216 T N 0.329 114.818 114.554 -0.107 0.000 2.792 216 T HA 0.224 4.574 4.350 0.000 0.000 0.280 216 T C -0.199 174.629 174.700 0.213 0.000 0.990 216 T CA -0.344 61.791 62.100 0.059 0.000 0.960 216 T CB 1.567 70.449 68.868 0.023 0.000 0.939 216 T HN 0.528 nan 8.240 nan 0.000 0.439 217 S N 1.882 117.744 115.700 0.269 0.000 2.565 217 S HA 0.445 4.915 4.470 0.000 0.000 0.276 217 S C 0.942 175.596 174.600 0.090 0.000 1.326 217 S CA -0.709 57.598 58.200 0.180 0.000 1.045 217 S CB 0.281 63.500 63.200 0.031 0.000 0.918 217 S HN 0.819 nan 8.310 nan 0.000 0.505 218 A N 4.108 126.971 122.820 0.072 0.000 2.840 218 A HA 0.210 4.530 4.320 0.000 0.000 0.269 218 A C 0.982 178.582 177.584 0.027 0.000 1.439 218 A CA -0.198 51.867 52.037 0.047 0.000 1.083 218 A CB -1.322 17.708 19.000 0.050 0.000 1.019 218 A HN 0.977 nan 8.150 nan 0.000 0.607 219 N N -1.342 117.369 118.700 0.019 0.000 2.270 219 N HA 0.315 5.055 4.740 0.000 0.000 0.198 219 N C 1.095 176.610 175.510 0.008 0.000 1.117 219 N CA 0.473 53.526 53.050 0.006 0.000 0.845 219 N CB 0.286 38.770 38.487 -0.006 0.000 0.980 219 N HN 0.438 nan 8.380 nan 0.000 0.486 220 G N 1.145 109.952 108.800 0.013 0.000 2.253 220 G HA2 -0.345 3.615 3.960 0.000 0.000 0.251 220 G HA3 -0.345 3.615 3.960 0.000 0.000 0.251 220 G C 0.586 175.492 174.900 0.011 0.000 0.998 220 G CA 0.432 45.539 45.100 0.011 0.000 0.621 220 G HN 0.525 nan 8.290 nan 0.000 0.524 221 N N 0.967 119.674 118.700 0.011 0.000 2.205 221 N HA 0.318 5.058 4.740 0.000 0.000 0.201 221 N C 0.698 176.216 175.510 0.013 0.000 1.128 221 N CA 0.316 53.372 53.050 0.011 0.000 0.867 221 N CB 0.205 38.698 38.487 0.010 0.000 0.996 221 N HN 0.376 nan 8.380 nan 0.000 0.503 222 E N -0.050 120.162 120.200 0.020 0.000 2.883 222 E HA -0.181 4.169 4.350 0.000 0.000 0.271 222 E C -0.641 175.978 176.600 0.032 0.000 1.049 222 E CA 0.986 57.402 56.400 0.026 0.000 0.817 222 E CB -2.370 27.340 29.700 0.017 0.000 1.407 222 E HN 0.525 nan 8.360 nan 0.000 0.434 223 T N -0.061 114.512 114.554 0.031 0.000 2.867 223 T HA 0.220 4.570 4.350 0.000 0.000 0.297 223 T C 0.502 175.252 174.700 0.083 0.000 0.989 223 T CA -0.311 61.803 62.100 0.023 0.000 1.159 223 T CB 1.367 70.226 68.868 -0.015 0.000 0.928 223 T HN -0.067 nan 8.240 nan 0.000 0.538 224 K N 2.683 123.109 120.400 0.043 0.000 2.154 224 K HA 0.431 4.751 4.320 0.000 0.000 0.264 224 K C -0.327 176.317 176.600 0.074 0.000 1.008 224 K CA -0.425 55.885 56.287 0.039 0.000 0.937 224 K CB 0.867 33.361 32.500 -0.010 0.000 1.002 224 K HN 0.935 nan 8.250 nan 0.000 0.469 225 Y N -1.083 119.122 120.300 -0.159 0.000 2.662 225 Y HA 0.530 5.081 4.550 0.000 0.000 0.334 225 Y C -1.564 174.179 175.900 -0.262 0.000 1.185 225 Y CA -1.681 56.235 58.100 -0.306 0.000 1.074 225 Y CB 0.681 38.899 38.460 -0.402 0.000 1.330 225 Y HN 0.625 nan 8.280 nan 0.000 0.458 226 Y N -0.424 119.621 120.300 -0.426 0.000 2.625 226 Y HA 0.862 5.412 4.550 0.000 0.000 0.338 226 Y C -2.133 173.470 175.900 -0.494 0.000 1.123 226 Y CA -2.413 55.369 58.100 -0.529 0.000 1.046 226 Y CB 1.309 39.595 38.460 -0.290 0.000 1.299 226 Y HN 0.514 nan 8.280 nan 0.000 0.464 227 F N 0.816 120.801 119.950 0.059 0.000 2.458 227 F HA 0.649 5.176 4.527 0.000 0.000 0.330 227 F C -0.154 175.700 175.800 0.090 0.000 1.082 227 F CA -0.826 57.146 58.000 -0.046 0.000 0.995 227 F CB 1.940 40.777 39.000 -0.271 0.000 1.170 227 F HN 0.513 nan 8.300 nan 0.000 0.478 228 E N 1.178 121.547 120.200 0.281 0.000 2.314 228 E HA 0.281 4.631 4.350 0.000 0.000 0.272 228 E C -1.286 175.427 176.600 0.188 0.000 0.884 228 E CA -1.122 55.410 56.400 0.219 0.000 0.753 228 E CB 2.835 32.654 29.700 0.199 0.000 1.213 228 E HN 0.389 nan 8.360 nan 0.000 0.432 229 K N 4.350 124.828 120.400 0.129 0.000 2.367 229 K HA 0.393 4.713 4.320 0.000 0.000 0.263 229 K C -1.197 175.412 176.600 0.015 0.000 1.000 229 K CA -0.417 55.872 56.287 0.003 0.000 0.891 229 K CB 0.560 33.051 32.500 -0.014 0.000 1.117 229 K HN 0.455 nan 8.250 nan 0.000 0.443 230 L N 6.590 127.817 121.223 0.007 0.000 2.309 230 L HA 0.584 4.924 4.340 0.000 0.000 0.282 230 L C 0.104 177.131 176.870 0.262 0.000 1.036 230 L CA -1.053 53.873 54.840 0.143 0.000 0.806 230 L CB 1.107 43.244 42.059 0.130 0.000 1.220 230 L HN 0.567 nan 8.230 nan 0.000 0.429 231 I N 0.257 121.013 120.570 0.310 0.000 2.828 231 I HA 0.628 4.798 4.170 0.000 0.000 0.302 231 I C -2.693 173.395 176.117 -0.047 0.000 1.101 231 I CA -2.607 58.812 61.300 0.198 0.000 1.031 231 I CB 2.434 40.459 38.000 0.041 0.000 1.231 231 I HN 0.270 nan 8.210 nan 0.000 0.427 232 P HA 0.179 nan 4.420 nan 0.000 0.287 232 P C -0.722 176.342 177.300 -0.393 0.000 1.294 232 P CA -0.280 62.336 63.100 -0.807 0.000 0.776 232 P CB 0.873 32.024 31.700 -0.914 0.000 0.889 233 R N 3.900 124.215 120.500 -0.308 0.000 2.494 233 R HA -0.049 4.291 4.340 0.000 0.000 0.291 233 R C 0.201 176.384 176.300 -0.196 0.000 0.953 233 R CA 0.242 56.231 56.100 -0.184 0.000 1.098 233 R CB -0.209 30.012 30.300 -0.132 0.000 0.911 233 R HN 0.341 nan 8.270 nan 0.000 0.407 234 N N 4.189 122.781 118.700 -0.181 0.000 2.949 234 N HA 0.086 4.826 4.740 0.000 0.000 0.243 234 N C 0.256 175.677 175.510 -0.149 0.000 1.113 234 N CA -0.137 52.775 53.050 -0.231 0.000 0.980 234 N CB 0.556 38.825 38.487 -0.364 0.000 1.256 234 N HN 0.573 nan 8.380 nan 0.000 0.508 235 R N 1.070 121.503 120.500 -0.111 0.000 2.189 235 R HA -0.052 4.288 4.340 0.000 0.000 0.223 235 R C 0.914 177.188 176.300 -0.044 0.000 1.092 235 R CA 1.031 57.090 56.100 -0.068 0.000 0.989 235 R CB 0.358 30.618 30.300 -0.067 0.000 0.876 235 R HN 0.600 nan 8.270 nan 0.000 0.457 236 E N 0.519 120.703 120.200 -0.026 0.000 2.072 236 E HA -0.208 4.142 4.350 0.000 0.000 0.191 236 E C 1.821 178.548 176.600 0.213 0.000 0.985 236 E CA 0.952 57.376 56.400 0.039 0.000 0.801 236 E CB 0.028 29.869 29.700 0.234 0.000 0.750 236 E HN 0.359 nan 8.360 nan 0.000 0.452 237 E N 1.168 121.499 120.200 0.218 0.000 2.150 237 E HA -0.192 4.158 4.350 0.000 0.000 0.193 237 E C 1.761 178.496 176.600 0.226 0.000 0.985 237 E CA 0.721 57.299 56.400 0.296 0.000 0.814 237 E CB 0.155 29.945 29.700 0.149 0.000 0.752 237 E HN 0.215 nan 8.360 nan 0.000 0.466 238 E N 0.255 120.514 120.200 0.099 0.000 2.118 238 E HA -0.247 4.103 4.350 0.000 0.000 0.195 238 E C 2.149 178.789 176.600 0.067 0.000 0.992 238 E CA 1.197 57.636 56.400 0.065 0.000 0.804 238 E CB 0.012 29.716 29.700 0.007 0.000 0.741 238 E HN 0.385 nan 8.360 nan 0.000 0.458 239 Q N -0.335 119.500 119.800 0.059 0.000 2.077 239 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 239 Q C 2.044 178.096 176.000 0.087 0.000 0.989 239 Q CA 2.053 57.875 55.803 0.030 0.000 0.853 239 Q CB -0.387 28.333 28.738 -0.031 0.000 0.907 239 Q HN 0.437 nan 8.270 nan 0.000 0.418 240 Y N 0.530 120.873 120.300 0.072 0.000 2.242 240 Y HA -0.192 4.358 4.550 0.000 0.000 0.291 240 Y C 1.727 177.657 175.900 0.051 0.000 1.137 240 Y CA 0.861 59.016 58.100 0.091 0.000 1.181 240 Y CB -0.027 38.546 38.460 0.187 0.000 0.989 240 Y HN 0.023 nan 8.280 nan 0.000 0.527 241 L N 0.362 121.625 121.223 0.067 0.000 2.093 241 L HA -0.148 4.192 4.340 0.000 0.000 0.208 241 L C 2.818 179.632 176.870 -0.095 0.000 1.085 241 L CA 2.026 56.839 54.840 -0.045 0.000 0.755 241 L CB -1.359 40.745 42.059 0.075 0.000 0.904 241 L HN 0.507 nan 8.230 nan 0.000 0.435 242 S N -1.477 114.188 115.700 -0.058 0.000 2.436 242 S HA -0.120 4.350 4.470 0.000 0.000 0.228 242 S C 1.976 176.523 174.600 -0.089 0.000 1.014 242 S CA 0.610 58.773 58.200 -0.062 0.000 0.950 242 S CB -0.600 62.576 63.200 -0.041 0.000 0.784 242 S HN 0.248 nan 8.310 nan 0.000 0.504 243 L N 1.933 123.084 121.223 -0.120 0.000 2.056 243 L HA 0.107 4.447 4.340 0.000 0.000 0.207 243 L C 2.513 179.279 176.870 -0.172 0.000 1.078 243 L CA 1.329 56.084 54.840 -0.140 0.000 0.749 243 L CB -0.855 41.114 42.059 -0.150 0.000 0.901 243 L HN 0.219 nan 8.230 nan 0.000 0.433 244 V N -0.046 119.709 119.914 -0.265 0.000 2.255 244 V HA -0.355 3.765 4.120 0.000 0.000 0.247 244 V C 2.358 178.374 176.094 -0.129 0.000 1.051 244 V CA 2.174 64.330 62.300 -0.239 0.000 1.018 244 V CB -0.738 30.886 31.823 -0.332 0.000 0.641 244 V HN 0.555 nan 8.190 nan 0.000 0.445 245 D N -0.403 119.931 120.400 -0.109 0.000 2.117 245 D HA -0.225 4.415 4.640 0.000 0.000 0.197 245 D C 2.351 178.617 176.300 -0.056 0.000 0.987 245 D CA 1.555 55.514 54.000 -0.067 0.000 0.829 245 D CB -0.176 40.590 40.800 -0.056 0.000 0.961 245 D HN 0.280 nan 8.370 nan 0.000 0.460 246 R N -0.123 120.339 120.500 -0.063 0.000 2.081 246 R HA -0.100 4.240 4.340 0.000 0.000 0.235 246 R C 2.418 178.691 176.300 -0.045 0.000 1.131 246 R CA 1.286 57.356 56.100 -0.051 0.000 0.960 246 R CB -0.336 29.931 30.300 -0.055 0.000 0.856 246 R HN 0.275 nan 8.270 nan 0.000 0.436 247 I N 0.881 121.417 120.570 -0.055 0.000 2.208 247 I HA -0.309 3.861 4.170 0.000 0.000 0.245 247 I C 2.069 178.167 176.117 -0.032 0.000 1.097 247 I CA 0.975 62.249 61.300 -0.042 0.000 1.363 247 I CB -0.213 37.757 38.000 -0.051 0.000 1.051 247 I HN 0.221 nan 8.210 nan 0.000 0.413 248 I N 0.317 120.867 120.570 -0.034 0.000 2.226 248 I HA -0.234 3.936 4.170 0.000 0.000 0.245 248 I C 2.515 178.620 176.117 -0.020 0.000 1.100 248 I CA 1.593 62.880 61.300 -0.022 0.000 1.374 248 I CB -1.226 36.762 38.000 -0.020 0.000 1.057 248 I HN 0.299 nan 8.210 nan 0.000 0.413 249 R N 0.775 121.261 120.500 -0.023 0.000 2.140 249 R HA 0.047 4.387 4.340 0.000 0.000 0.213 249 R C 1.400 177.689 176.300 -0.018 0.000 1.059 249 R CA 0.722 56.811 56.100 -0.019 0.000 1.000 249 R CB -0.069 30.218 30.300 -0.021 0.000 0.910 249 R HN 0.524 nan 8.270 nan 0.000 0.455 250 E N -0.535 119.654 120.200 -0.019 0.000 2.641 250 E HA 0.172 4.522 4.350 0.000 0.000 0.224 250 E C 0.480 177.072 176.600 -0.014 0.000 0.951 250 E CA -0.145 56.246 56.400 -0.015 0.000 1.102 250 E CB 1.041 30.732 29.700 -0.015 0.000 1.091 250 E HN 0.117 nan 8.360 nan 0.000 0.507 251 G N 1.697 110.486 108.800 -0.017 0.000 2.544 251 G HA2 0.044 4.004 3.960 0.000 0.000 0.242 251 G HA3 0.044 4.004 3.960 0.000 0.000 0.242 251 G C 0.087 174.974 174.900 -0.022 0.000 1.247 251 G CA -0.370 44.721 45.100 -0.016 0.000 0.840 251 G HN 0.005 nan 8.290 nan 0.000 0.578 252 N N -0.147 118.540 118.700 -0.022 0.000 2.529 252 N HA 0.133 4.873 4.740 0.000 0.000 0.278 252 N C -0.018 175.454 175.510 -0.062 0.000 1.146 252 N CA -0.408 52.623 53.050 -0.033 0.000 0.980 252 N CB 2.057 40.528 38.487 -0.027 0.000 1.124 252 N HN 0.138 nan 8.380 nan 0.000 0.458 253 V N 2.979 122.851 119.914 -0.070 0.000 2.470 253 V HA 0.083 4.203 4.120 0.000 0.000 0.276 253 V C 0.592 176.584 176.094 -0.169 0.000 1.040 253 V CA 0.163 62.386 62.300 -0.129 0.000 1.008 253 V CB -0.119 31.650 31.823 -0.090 0.000 0.990 253 V HN 0.488 nan 8.190 nan 0.000 0.477 254 K N 3.892 124.122 120.400 -0.284 0.000 2.400 254 K HA 0.634 4.954 4.320 0.000 0.000 0.246 254 K C -0.946 175.350 176.600 -0.507 0.000 0.995 254 K CA -0.833 55.297 56.287 -0.262 0.000 0.840 254 K CB 2.410 34.798 32.500 -0.187 0.000 1.293 254 K HN 0.655 nan 8.250 nan 0.000 0.445 255 H N 1.023 120.047 119.070 -0.076 0.000 2.667 255 H HA 0.124 4.680 4.556 0.000 0.000 0.353 255 H C -0.448 174.848 175.328 -0.053 0.000 1.072 255 H CA -0.782 55.231 56.048 -0.059 0.000 1.214 255 H CB 2.105 31.851 29.762 -0.028 0.000 1.600 255 H HN 0.723 nan 8.280 nan 0.000 0.527 256 D N 1.399 121.832 120.400 0.056 0.000 2.348 256 D HA 0.008 4.648 4.640 0.000 0.000 0.272 256 D C 0.528 176.879 176.300 0.085 0.000 1.237 256 D CA -0.593 53.436 54.000 0.049 0.000 1.042 256 D CB 0.725 41.574 40.800 0.080 0.000 1.117 256 D HN 0.435 nan 8.370 nan 0.000 0.548 257 R N -1.276 119.278 120.500 0.090 0.000 2.823 257 R HA 0.199 4.539 4.340 0.000 0.000 0.250 257 R C 0.090 176.440 176.300 0.082 0.000 1.332 257 R CA 0.177 56.326 56.100 0.083 0.000 1.259 257 R CB -0.414 29.942 30.300 0.092 0.000 1.225 257 R HN 0.448 nan 8.270 nan 0.000 0.545 258 T N -2.417 112.189 114.554 0.086 0.000 3.123 258 T HA 0.159 4.509 4.350 0.000 0.000 0.266 258 T C 1.096 175.836 174.700 0.066 0.000 0.873 258 T CA 0.255 62.399 62.100 0.074 0.000 0.854 258 T CB 1.394 70.312 68.868 0.083 0.000 1.254 258 T HN 0.392 nan 8.240 nan 0.000 0.570 259 G N 1.818 110.671 108.800 0.088 0.000 2.159 259 G HA2 -0.223 3.737 3.960 0.000 0.000 0.227 259 G HA3 -0.223 3.737 3.960 0.000 0.000 0.227 259 G C 0.068 175.079 174.900 0.185 0.000 0.986 259 G CA -0.153 44.996 45.100 0.082 0.000 0.651 259 G HN 0.564 nan 8.290 nan 0.000 0.523 260 V N 1.565 121.587 119.914 0.180 0.000 2.521 260 V HA 0.533 4.653 4.120 0.000 0.000 0.286 260 V C 1.517 177.714 176.094 0.171 0.000 1.034 260 V CA 0.291 62.708 62.300 0.195 0.000 1.045 260 V CB 0.978 32.931 31.823 0.216 0.000 0.974 260 V HN 0.728 nan 8.190 nan 0.000 0.480 261 G N 3.391 112.262 108.800 0.120 0.000 2.483 261 G HA2 0.469 4.429 3.960 0.000 0.000 0.248 261 G HA3 0.469 4.429 3.960 0.000 0.000 0.248 261 G C -0.226 174.533 174.900 -0.236 0.000 1.248 261 G CA -0.014 44.981 45.100 -0.175 0.000 0.838 261 G HN 0.681 nan 8.290 nan 0.000 0.566 262 T N 0.759 115.085 114.554 -0.381 0.000 2.923 262 T HA 0.456 4.806 4.350 0.000 0.000 0.311 262 T C -0.525 174.030 174.700 -0.243 0.000 1.183 262 T CA -0.453 61.428 62.100 -0.365 0.000 1.020 262 T CB 1.023 69.543 68.868 -0.579 0.000 1.165 262 T HN 0.360 nan 8.240 nan 0.000 0.482 263 L N 3.489 124.627 121.223 -0.141 0.000 2.295 263 L HA 0.753 5.093 4.340 0.000 0.000 0.285 263 L C 0.160 177.008 176.870 -0.036 0.000 1.035 263 L CA -0.593 54.199 54.840 -0.081 0.000 0.806 263 L CB 1.599 43.631 42.059 -0.045 0.000 1.214 263 L HN 0.723 nan 8.230 nan 0.000 0.426 264 S N 3.586 119.271 115.700 -0.025 0.000 2.546 264 S HA 0.831 5.301 4.470 0.000 0.000 0.274 264 S C -0.791 173.828 174.600 0.031 0.000 1.121 264 S CA -0.795 57.422 58.200 0.028 0.000 0.887 264 S CB 2.167 65.393 63.200 0.043 0.000 1.094 264 S HN 0.516 nan 8.310 nan 0.000 0.474 265 I N -0.955 119.646 120.570 0.051 0.000 3.067 265 I HA 0.907 5.077 4.170 0.000 0.000 0.312 265 I C -1.342 174.868 176.117 0.156 0.000 1.073 265 I CA -1.261 60.082 61.300 0.071 0.000 1.016 265 I CB 1.629 39.641 38.000 0.020 0.000 1.227 265 I HN 0.645 nan 8.210 nan 0.000 0.456 266 F N 2.150 122.084 119.950 -0.026 0.000 2.507 266 F HA 0.764 5.291 4.527 0.000 0.000 0.328 266 F C 0.214 175.996 175.800 -0.030 0.000 1.136 266 F CA -0.245 57.742 58.000 -0.023 0.000 0.930 266 F CB 1.447 40.441 39.000 -0.010 0.000 1.166 266 F HN 0.998 nan 8.300 nan 0.000 0.436 267 G N 4.240 112.683 108.800 -0.595 0.000 3.292 267 G HA2 0.489 4.449 3.960 0.000 0.000 0.636 267 G HA3 0.489 4.449 3.960 0.000 0.000 0.636 267 G C -1.233 173.506 174.900 -0.269 0.000 1.069 267 G CA -0.292 44.494 45.100 -0.524 0.000 0.890 267 G HN 1.614 nan 8.290 nan 0.000 0.427 268 A N 2.281 124.948 122.820 -0.254 0.000 2.594 268 A HA 0.995 5.315 4.320 0.000 0.000 0.291 268 A C -0.414 177.059 177.584 -0.185 0.000 1.105 268 A CA -0.073 51.851 52.037 -0.188 0.000 0.694 268 A CB 2.125 21.020 19.000 -0.175 0.000 1.291 268 A HN 1.450 nan 8.150 nan 0.000 0.410 269 Q N 0.294 120.006 119.800 -0.147 0.000 2.309 269 Q HA 0.717 5.057 4.340 0.000 0.000 0.273 269 Q C -1.746 174.185 176.000 -0.116 0.000 1.040 269 Q CA -0.355 55.374 55.803 -0.124 0.000 0.834 269 Q CB 1.888 30.565 28.738 -0.102 0.000 1.345 269 Q HN 0.820 nan 8.270 nan 0.000 0.414 270 M N 2.017 121.562 119.600 -0.092 0.000 2.619 270 M HA 0.641 5.121 4.480 0.000 0.000 0.297 270 M C -1.027 175.138 176.300 -0.225 0.000 1.229 270 M CA -0.743 54.455 55.300 -0.169 0.000 0.860 270 M CB 2.800 35.341 32.600 -0.099 0.000 1.741 270 M HN 0.444 nan 8.290 nan 0.000 0.462 271 R N 0.844 121.037 120.500 -0.511 0.000 2.686 271 R HA 0.784 5.124 4.340 0.000 0.000 0.283 271 R C -1.878 173.982 176.300 -0.733 0.000 0.978 271 R CA -0.559 55.302 56.100 -0.397 0.000 0.897 271 R CB 2.225 32.403 30.300 -0.204 0.000 1.192 271 R HN 0.487 nan 8.270 nan 0.000 0.457 272 F N -0.212 119.764 119.950 0.044 0.000 2.574 272 F HA 0.269 4.796 4.527 0.000 0.000 0.313 272 F C 0.311 176.131 175.800 0.033 0.000 1.130 272 F CA -0.811 57.219 58.000 0.050 0.000 0.936 272 F CB 2.310 41.313 39.000 0.006 0.000 1.219 272 F HN 0.312 nan 8.300 nan 0.000 0.445 273 S N 2.392 118.213 115.700 0.202 0.000 2.510 273 S HA 0.339 4.809 4.470 0.000 0.000 0.279 273 S C 0.251 174.916 174.600 0.108 0.000 1.284 273 S CA -0.340 57.937 58.200 0.129 0.000 1.059 273 S CB 0.372 63.632 63.200 0.100 0.000 0.901 273 S HN 0.573 nan 8.310 nan 0.000 0.491 274 L N 4.821 126.096 121.223 0.086 0.000 2.769 274 L HA 0.389 4.729 4.340 0.000 0.000 0.240 274 L C 1.089 178.000 176.870 0.068 0.000 1.163 274 L CA 0.408 55.284 54.840 0.059 0.000 0.962 274 L CB -0.519 41.582 42.059 0.070 0.000 1.258 274 L HN 0.599 nan 8.230 nan 0.000 0.513 275 R N 0.990 121.534 120.500 0.074 0.000 2.543 275 R HA 0.133 4.473 4.340 0.000 0.000 0.277 275 R C 0.224 176.587 176.300 0.106 0.000 1.074 275 R CA -0.316 55.830 56.100 0.076 0.000 1.076 275 R CB 0.163 30.498 30.300 0.058 0.000 0.993 275 R HN 0.169 nan 8.270 nan 0.000 0.459 276 N N 3.367 122.130 118.700 0.105 0.000 2.688 276 N HA -0.273 4.468 4.740 0.000 0.000 0.258 276 N C -0.649 174.998 175.510 0.227 0.000 1.016 276 N CA 1.149 54.280 53.050 0.135 0.000 0.747 276 N CB -1.065 37.497 38.487 0.125 0.000 0.895 276 N HN 0.915 nan 8.380 nan 0.000 0.543 277 N N -2.441 116.376 118.700 0.195 0.000 2.936 277 N HA -0.234 4.507 4.740 0.000 0.000 0.236 277 N C 0.266 175.922 175.510 0.243 0.000 0.930 277 N CA 1.020 54.218 53.050 0.245 0.000 0.966 277 N CB -0.510 38.138 38.487 0.268 0.000 1.090 277 N HN 0.574 nan 8.380 nan 0.000 0.592 278 R N 1.158 121.736 120.500 0.131 0.000 2.537 278 R HA 0.288 4.628 4.340 0.000 0.000 0.280 278 R C -0.398 175.789 176.300 -0.189 0.000 1.058 278 R CA 0.182 56.174 56.100 -0.180 0.000 1.057 278 R CB 0.356 30.595 30.300 -0.103 0.000 0.973 278 R HN 0.168 nan 8.270 nan 0.000 0.438 279 L N 7.321 128.340 121.223 -0.339 0.000 2.406 279 L HA 0.430 4.771 4.340 0.000 0.000 0.270 279 L C -2.307 174.170 176.870 -0.656 0.000 0.982 279 L CA -2.134 52.462 54.840 -0.408 0.000 0.843 279 L CB 2.122 43.907 42.059 -0.458 0.000 1.225 279 L HN 0.555 nan 8.230 nan 0.000 0.412 280 P HA 0.090 nan 4.420 nan 0.000 0.235 280 P C -0.680 175.934 177.300 -1.144 0.000 1.765 280 P CA 0.185 62.319 63.100 -1.609 0.000 1.034 280 P CB -0.345 30.664 31.700 -1.151 0.000 1.984 281 L N 2.451 123.165 121.223 -0.849 0.000 2.278 281 L HA 0.261 4.601 4.340 0.000 0.000 0.287 281 L C 1.094 177.927 176.870 -0.062 0.000 1.072 281 L CA -0.841 53.713 54.840 -0.475 0.000 0.819 281 L CB 0.722 42.337 42.059 -0.741 0.000 1.176 281 L HN 0.061 nan 8.230 nan 0.000 0.435 282 L N 3.168 124.410 121.223 0.032 0.000 2.514 282 L HA 0.002 4.342 4.340 0.000 0.000 0.280 282 L C 1.526 178.614 176.870 0.363 0.000 1.223 282 L CA 0.145 55.130 54.840 0.242 0.000 0.864 282 L CB 0.746 42.799 42.059 -0.010 0.000 1.118 282 L HN 0.744 nan 8.230 nan 0.000 0.494 283 T N -4.340 110.422 114.554 0.346 0.000 3.023 283 T HA -0.068 4.282 4.350 0.000 0.000 0.249 283 T C 1.542 176.416 174.700 0.291 0.000 1.050 283 T CA 0.520 62.783 62.100 0.272 0.000 1.088 283 T CB -0.128 68.863 68.868 0.205 0.000 0.946 283 T HN 0.737 nan 8.240 nan 0.000 0.480 284 T N -0.767 113.953 114.554 0.277 0.000 3.072 284 T HA 0.177 4.527 4.350 0.000 0.000 0.266 284 T C 0.511 175.317 174.700 0.176 0.000 1.127 284 T CA 0.287 62.528 62.100 0.234 0.000 1.107 284 T CB -0.175 68.763 68.868 0.116 0.000 0.910 284 T HN 0.508 nan 8.240 nan 0.000 0.513 285 K N 0.702 121.204 120.400 0.170 0.000 2.561 285 K HA 0.350 4.670 4.320 0.000 0.000 0.254 285 K C -0.965 175.728 176.600 0.155 0.000 0.942 285 K CA -0.837 55.533 56.287 0.138 0.000 0.818 285 K CB 2.063 34.631 32.500 0.113 0.000 1.306 285 K HN 0.126 nan 8.250 nan 0.000 0.435 286 R N 2.919 123.501 120.500 0.138 0.000 2.538 286 R HA 0.116 4.456 4.340 0.000 0.000 0.282 286 R C -0.913 175.543 176.300 0.260 0.000 1.009 286 R CA -0.106 56.111 56.100 0.194 0.000 1.063 286 R CB 0.481 30.854 30.300 0.123 0.000 0.945 286 R HN 0.270 nan 8.270 nan 0.000 0.414 287 V N 6.225 126.357 119.914 0.363 0.000 2.427 287 V HA 0.135 4.255 4.120 0.000 0.000 0.286 287 V C 0.085 176.398 176.094 0.366 0.000 1.034 287 V CA -0.647 61.827 62.300 0.290 0.000 0.893 287 V CB 1.102 33.014 31.823 0.148 0.000 0.982 287 V HN 0.659 nan 8.190 nan 0.000 0.452 288 F N 5.880 125.940 119.950 0.183 0.000 2.670 288 F HA 0.050 4.577 4.527 0.000 0.000 0.345 288 F C 1.082 176.908 175.800 0.044 0.000 1.303 288 F CA -0.775 57.320 58.000 0.158 0.000 1.172 288 F CB -0.374 38.756 39.000 0.217 0.000 1.602 288 F HN 0.820 nan 8.300 nan 0.000 0.679 289 W N 4.909 126.121 121.300 -0.147 0.000 2.338 289 W HA -0.233 4.427 4.660 0.000 0.000 0.304 289 W C 1.837 178.064 176.519 -0.488 0.000 1.212 289 W CA 1.563 58.699 57.345 -0.347 0.000 1.264 289 W CB -0.193 29.108 29.460 -0.264 0.000 1.142 289 W HN 0.484 nan 8.180 nan 0.000 0.512 290 R N 0.456 120.563 120.500 -0.655 0.000 2.096 290 R HA -0.115 4.225 4.340 0.000 0.000 0.235 290 R C 2.577 178.278 176.300 -0.998 0.000 1.127 290 R CA 1.945 57.592 56.100 -0.756 0.000 0.968 290 R CB -0.952 29.129 30.300 -0.365 0.000 0.861 290 R HN 0.246 nan 8.270 nan 0.000 0.440 291 G N -0.081 107.785 108.800 -1.556 0.000 2.421 291 G HA2 -0.206 3.755 3.960 0.000 0.000 0.216 291 G HA3 -0.206 3.755 3.960 0.000 0.000 0.216 291 G C 1.404 175.944 174.900 -0.600 0.000 1.171 291 G CA 0.798 45.319 45.100 -0.966 0.000 0.775 291 G HN 0.198 nan 8.290 nan 0.000 0.543 292 V N 0.329 119.665 119.914 -0.964 0.000 2.252 292 V HA -0.273 3.847 4.120 0.000 0.000 0.249 292 V C 2.983 178.548 176.094 -0.881 0.000 1.056 292 V CA 1.952 63.571 62.300 -1.135 0.000 1.022 292 V CB -0.904 30.182 31.823 -1.229 0.000 0.641 292 V HN 0.584 nan 8.190 nan 0.000 0.445 293 C N 0.091 118.672 119.300 -1.198 0.000 2.436 293 C HA -0.148 4.312 4.460 0.000 0.000 0.277 293 C C 2.849 177.523 174.990 -0.528 0.000 1.241 293 C CA 1.341 59.774 59.018 -0.975 0.000 1.721 293 C CB -1.080 25.949 27.740 -1.185 0.000 2.043 293 C HN 0.618 nan 8.230 nan 0.000 0.472 294 E N 0.265 120.171 120.200 -0.491 0.000 2.077 294 E HA -0.218 4.132 4.350 0.000 0.000 0.193 294 E C 2.122 178.555 176.600 -0.277 0.000 0.989 294 E CA 1.377 57.586 56.400 -0.318 0.000 0.800 294 E CB -0.619 28.893 29.700 -0.314 0.000 0.746 294 E HN 0.779 nan 8.360 nan 0.000 0.452 295 E N 0.524 120.510 120.200 -0.357 0.000 2.107 295 E HA -0.142 4.208 4.350 0.000 0.000 0.191 295 E C 2.292 178.575 176.600 -0.529 0.000 0.982 295 E CA 0.306 56.444 56.400 -0.437 0.000 0.809 295 E CB 0.013 29.486 29.700 -0.379 0.000 0.756 295 E HN 0.085 nan 8.360 nan 0.000 0.459 296 L N 0.695 121.720 121.223 -0.331 0.000 2.017 296 L HA -0.190 4.150 4.340 0.000 0.000 0.208 296 L C 2.196 179.083 176.870 0.028 0.000 1.073 296 L CA 1.105 55.898 54.840 -0.079 0.000 0.745 296 L CB -0.318 41.717 42.059 -0.041 0.000 0.894 296 L HN 0.176 nan 8.230 nan 0.000 0.432 297 L N -1.227 119.984 121.223 -0.019 0.000 2.042 297 L HA -0.245 4.095 4.340 0.000 0.000 0.210 297 L C 2.221 179.148 176.870 0.094 0.000 1.076 297 L CA 1.911 56.786 54.840 0.059 0.000 0.749 297 L CB -1.624 40.460 42.059 0.041 0.000 0.893 297 L HN 0.582 nan 8.230 nan 0.000 0.432 298 W N -0.400 120.788 121.300 -0.187 0.000 2.355 298 W HA -0.267 4.393 4.660 0.000 0.000 0.309 298 W C 2.403 178.844 176.519 -0.130 0.000 1.206 298 W CA 1.338 58.566 57.345 -0.195 0.000 1.284 298 W CB -0.346 28.919 29.460 -0.324 0.000 1.145 298 W HN 0.073 nan 8.180 nan 0.000 0.502 299 F N 0.408 120.328 119.950 -0.050 0.000 2.065 299 F HA -0.248 4.279 4.527 0.000 0.000 0.298 299 F C 2.409 178.019 175.800 -0.317 0.000 1.112 299 F CA 1.542 59.273 58.000 -0.448 0.000 1.212 299 F CB -1.652 36.953 39.000 -0.658 0.000 0.975 299 F HN -0.147 nan 8.300 nan 0.000 0.476 300 L N -0.628 120.700 121.223 0.174 0.000 2.127 300 L HA -0.208 4.132 4.340 0.000 0.000 0.211 300 L C 2.455 179.376 176.870 0.084 0.000 1.089 300 L CA 1.189 56.155 54.840 0.210 0.000 0.757 300 L CB -0.402 41.781 42.059 0.208 0.000 0.899 300 L HN 0.091 nan 8.230 nan 0.000 0.434 301 R N -0.355 120.158 120.500 0.022 0.000 2.276 301 R HA 0.015 4.355 4.340 0.000 0.000 0.203 301 R C 1.132 177.404 176.300 -0.047 0.000 1.017 301 R CA 0.599 56.698 56.100 -0.002 0.000 1.010 301 R CB 0.008 30.309 30.300 0.003 0.000 0.900 301 R HN 0.460 nan 8.270 nan 0.000 0.469 302 G N 1.668 110.393 108.800 -0.124 0.000 2.182 302 G HA2 -0.284 3.676 3.960 0.000 0.000 0.248 302 G HA3 -0.284 3.676 3.960 0.000 0.000 0.248 302 G C -0.312 174.515 174.900 -0.121 0.000 1.042 302 G CA 0.083 45.109 45.100 -0.123 0.000 0.775 302 G HN 0.308 nan 8.290 nan 0.000 0.501 303 E N -0.316 119.615 120.200 -0.448 0.000 2.373 303 E HA 0.643 4.993 4.350 0.000 0.000 0.263 303 E C 1.597 177.721 176.600 -0.793 0.000 1.073 303 E CA 0.601 56.629 56.400 -0.621 0.000 0.894 303 E CB 0.697 29.741 29.700 -1.094 0.000 1.008 303 E HN 0.482 nan 8.360 nan 0.000 0.420 304 T N -0.256 114.104 114.554 -0.324 0.000 3.041 304 T HA 0.084 4.434 4.350 0.000 0.000 0.276 304 T C -0.243 174.536 174.700 0.133 0.000 0.948 304 T CA -0.301 61.676 62.100 -0.204 0.000 0.885 304 T CB -0.182 68.559 68.868 -0.211 0.000 1.175 304 T HN 0.317 nan 8.240 nan 0.000 0.529 305 Y N 2.942 123.291 120.300 0.080 0.000 2.535 305 Y HA 0.722 5.272 4.550 0.000 0.000 0.349 305 Y C 1.319 177.341 175.900 0.204 0.000 0.992 305 Y CA -2.108 55.990 58.100 -0.004 0.000 1.248 305 Y CB 0.594 38.944 38.460 -0.183 0.000 1.124 305 Y HN 0.244 nan 8.280 nan 0.000 0.520 306 A N 4.985 127.764 122.820 -0.068 0.000 2.172 306 A HA -0.113 4.207 4.320 0.000 0.000 0.216 306 A C 2.239 179.527 177.584 -0.493 0.000 1.154 306 A CA 1.112 52.934 52.037 -0.359 0.000 0.701 306 A CB -0.370 18.448 19.000 -0.304 0.000 0.789 306 A HN 0.781 nan 8.150 nan 0.000 0.465 307 K N 0.264 120.184 120.400 -0.799 0.000 2.211 307 K HA -0.111 4.209 4.320 0.000 0.000 0.203 307 K C 1.644 177.981 176.600 -0.438 0.000 1.050 307 K CA 1.260 57.117 56.287 -0.718 0.000 0.945 307 K CB -0.118 31.731 32.500 -1.086 0.000 0.732 307 K HN 0.478 nan 8.250 nan 0.000 0.451 308 K N 0.146 120.346 120.400 -0.334 0.000 2.209 308 K HA -0.132 4.188 4.320 0.000 0.000 0.204 308 K C 1.827 178.295 176.600 -0.219 0.000 1.048 308 K CA 0.742 56.956 56.287 -0.120 0.000 0.940 308 K CB 0.040 32.613 32.500 0.122 0.000 0.729 308 K HN 0.055 nan 8.250 nan 0.000 0.451 309 L N 0.745 121.722 121.223 -0.410 0.000 2.049 309 L HA -0.098 4.242 4.340 0.000 0.000 0.203 309 L C 2.539 179.177 176.870 -0.387 0.000 1.074 309 L CA 1.740 56.303 54.840 -0.463 0.000 0.749 309 L CB -1.065 40.583 42.059 -0.685 0.000 0.907 309 L HN 0.159 nan 8.230 nan 0.000 0.439 310 S N -1.330 114.130 115.700 -0.400 0.000 2.382 310 S HA -0.182 4.288 4.470 0.000 0.000 0.228 310 S C 1.659 176.058 174.600 -0.336 0.000 1.027 310 S CA 1.174 59.084 58.200 -0.484 0.000 0.991 310 S CB -0.590 62.437 63.200 -0.289 0.000 0.823 310 S HN 0.379 nan 8.310 nan 0.000 0.469 311 D N 1.808 122.080 120.400 -0.214 0.000 2.221 311 D HA -0.026 4.614 4.640 0.000 0.000 0.204 311 D C 1.424 177.660 176.300 -0.108 0.000 0.982 311 D CA 1.014 54.942 54.000 -0.120 0.000 0.857 311 D CB -0.172 40.576 40.800 -0.087 0.000 0.934 311 D HN 0.551 nan 8.370 nan 0.000 0.475 312 K N -0.579 119.728 120.400 -0.155 0.000 2.410 312 K HA 0.219 4.539 4.320 0.000 0.000 0.200 312 K C 0.864 177.395 176.600 -0.116 0.000 1.023 312 K CA 0.232 56.448 56.287 -0.119 0.000 1.149 312 K CB 0.809 33.232 32.500 -0.128 0.000 0.859 312 K HN 0.077 nan 8.250 nan 0.000 0.514 313 G N 1.069 109.766 108.800 -0.172 0.000 2.143 313 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 313 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 313 G C 0.006 174.816 174.900 -0.150 0.000 0.991 313 G CA 0.034 45.068 45.100 -0.111 0.000 0.689 313 G HN 0.153 nan 8.290 nan 0.000 0.522 314 V N 1.973 121.702 119.914 -0.309 0.000 2.294 314 V HA 0.379 4.499 4.120 0.000 0.000 0.272 314 V C 0.766 176.671 176.094 -0.316 0.000 1.027 314 V CA -0.718 61.492 62.300 -0.150 0.000 0.823 314 V CB 0.996 32.724 31.823 -0.157 0.000 1.030 314 V HN 0.390 nan 8.190 nan 0.000 0.457 315 H N 4.963 124.039 119.070 0.010 0.000 2.505 315 H HA 0.183 4.739 4.556 0.000 0.000 0.289 315 H C 1.840 177.123 175.328 -0.075 0.000 1.052 315 H CA 0.260 56.281 56.048 -0.045 0.000 1.156 315 H CB 0.581 30.311 29.762 -0.053 0.000 1.507 315 H HN 0.794 nan 8.280 nan 0.000 0.548 316 I N -3.000 117.555 120.570 -0.025 0.000 2.567 316 I HA -0.151 4.019 4.170 0.000 0.000 0.257 316 I C 1.367 177.292 176.117 -0.319 0.000 1.184 316 I CA 1.354 62.537 61.300 -0.194 0.000 1.451 316 I CB -0.238 37.587 38.000 -0.293 0.000 1.089 316 I HN 0.018 nan 8.210 nan 0.000 0.441 317 W N 1.361 122.544 121.300 -0.196 0.000 3.220 317 W HA 0.170 4.830 4.660 0.000 0.000 0.328 317 W C 1.611 178.042 176.519 -0.147 0.000 1.205 317 W CA -0.303 56.930 57.345 -0.187 0.000 1.773 317 W CB 0.089 29.396 29.460 -0.254 0.000 1.086 317 W HN 0.048 nan 8.180 nan 0.000 0.622 318 D N 0.620 121.058 120.400 0.064 0.000 2.116 318 D HA -0.220 4.420 4.640 0.000 0.000 0.193 318 D C 1.563 177.870 176.300 0.011 0.000 0.998 318 D CA 1.741 55.771 54.000 0.049 0.000 0.836 318 D CB -0.316 40.526 40.800 0.070 0.000 0.951 318 D HN 0.042 nan 8.370 nan 0.000 0.449 319 D N -0.154 120.210 120.400 -0.060 0.000 2.178 319 D HA -0.071 4.570 4.640 0.000 0.000 0.202 319 D C 1.213 177.363 176.300 -0.249 0.000 0.974 319 D CA 0.703 54.632 54.000 -0.119 0.000 0.841 319 D CB -0.457 40.246 40.800 -0.162 0.000 0.953 319 D HN 0.310 nan 8.370 nan 0.000 0.478 320 N N -0.632 117.894 118.700 -0.289 0.000 2.461 320 N HA 0.070 4.810 4.740 0.000 0.000 0.188 320 N C 1.461 177.030 175.510 0.098 0.000 1.134 320 N CA 0.432 53.225 53.050 -0.429 0.000 0.878 320 N CB 0.516 38.883 38.487 -0.199 0.000 0.972 320 N HN 0.084 nan 8.380 nan 0.000 0.456 321 G N -0.209 108.675 108.800 0.140 0.000 3.062 321 G HA2 -0.011 3.949 3.960 0.000 0.000 0.228 321 G HA3 -0.011 3.949 3.960 0.000 0.000 0.228 321 G C 0.353 175.363 174.900 0.183 0.000 1.094 321 G CA -0.292 44.922 45.100 0.189 0.000 0.782 321 G HN 0.290 nan 8.290 nan 0.000 0.541 322 S N 0.054 115.855 115.700 0.168 0.000 2.584 322 S HA 0.225 4.695 4.470 0.000 0.000 0.270 322 S C 1.499 176.215 174.600 0.193 0.000 1.346 322 S CA -0.096 58.198 58.200 0.156 0.000 1.018 322 S CB 1.945 65.223 63.200 0.130 0.000 0.899 322 S HN 0.218 nan 8.310 nan 0.000 0.542 323 R N 2.148 122.735 120.500 0.146 0.000 2.094 323 R HA -0.138 4.202 4.340 0.000 0.000 0.239 323 R C 2.396 178.773 176.300 0.128 0.000 1.137 323 R CA 2.372 58.550 56.100 0.131 0.000 0.943 323 R CB -1.467 28.890 30.300 0.095 0.000 0.850 323 R HN 0.879 nan 8.270 nan 0.000 0.433 324 A N -0.508 122.387 122.820 0.125 0.000 1.908 324 A HA -0.171 4.149 4.320 0.000 0.000 0.218 324 A C 2.254 179.918 177.584 0.134 0.000 1.181 324 A CA 1.628 53.731 52.037 0.110 0.000 0.627 324 A CB -0.916 18.147 19.000 0.104 0.000 0.818 324 A HN 0.528 nan 8.150 nan 0.000 0.445 325 F N 0.281 120.268 119.950 0.063 0.000 2.128 325 F HA -0.054 4.473 4.527 0.000 0.000 0.295 325 F C 1.961 177.810 175.800 0.082 0.000 1.100 325 F CA 1.548 59.592 58.000 0.072 0.000 1.260 325 F CB -0.229 38.822 39.000 0.087 0.000 1.009 325 F HN 0.134 nan 8.300 nan 0.000 0.476 326 L N 0.013 121.384 121.223 0.247 0.000 1.989 326 L HA -0.273 4.067 4.340 0.000 0.000 0.211 326 L C 2.206 179.076 176.870 -0.001 0.000 1.071 326 L CA 1.624 56.560 54.840 0.159 0.000 0.749 326 L CB -0.941 41.264 42.059 0.243 0.000 0.890 326 L HN 0.075 nan 8.230 nan 0.000 0.431 327 D N -0.268 120.139 120.400 0.011 0.000 2.133 327 D HA -0.201 4.439 4.640 0.000 0.000 0.195 327 D C 2.379 178.629 176.300 -0.083 0.000 0.997 327 D CA 1.836 55.819 54.000 -0.027 0.000 0.840 327 D CB -0.222 40.579 40.800 0.002 0.000 0.947 327 D HN 0.363 nan 8.370 nan 0.000 0.452 328 S N -0.205 115.415 115.700 -0.133 0.000 2.474 328 S HA -0.079 4.391 4.470 0.000 0.000 0.235 328 S C 1.619 176.082 174.600 -0.229 0.000 0.997 328 S CA 0.510 58.600 58.200 -0.183 0.000 0.949 328 S CB 0.028 63.090 63.200 -0.231 0.000 0.766 328 S HN 0.087 nan 8.310 nan 0.000 0.517 329 R N 0.346 120.693 120.500 -0.255 0.000 2.334 329 R HA 0.249 4.589 4.340 0.000 0.000 0.216 329 R C 1.598 177.820 176.300 -0.131 0.000 0.905 329 R CA 0.588 56.569 56.100 -0.198 0.000 1.064 329 R CB -0.231 29.951 30.300 -0.198 0.000 1.046 329 R HN 0.635 nan 8.270 nan 0.000 0.508 330 G N 1.199 109.927 108.800 -0.120 0.000 2.179 330 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 330 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 330 G C 0.394 175.207 174.900 -0.146 0.000 0.977 330 G CA -0.007 45.028 45.100 -0.109 0.000 0.641 330 G HN 0.316 nan 8.290 nan 0.000 0.533 331 L N 2.381 123.501 121.223 -0.171 0.000 2.919 331 L HA 0.223 4.563 4.340 0.000 0.000 0.242 331 L C 2.280 179.031 176.870 -0.199 0.000 1.366 331 L CA 0.525 55.175 54.840 -0.316 0.000 1.212 331 L CB -0.440 41.435 42.059 -0.307 0.000 1.604 331 L HN 0.380 nan 8.230 nan 0.000 0.433 332 T N -4.704 109.775 114.554 -0.124 0.000 3.098 332 T HA -0.154 4.196 4.350 0.000 0.000 0.266 332 T C 1.354 176.053 174.700 -0.002 0.000 1.145 332 T CA 0.953 63.029 62.100 -0.040 0.000 1.092 332 T CB 0.086 68.933 68.868 -0.035 0.000 0.908 332 T HN 0.373 nan 8.240 nan 0.000 0.526 333 E N -0.725 119.458 120.200 -0.028 0.000 2.473 333 E HA 0.213 4.563 4.350 0.000 0.000 0.204 333 E C -0.633 176.152 176.600 0.308 0.000 0.994 333 E CA -0.364 56.095 56.400 0.099 0.000 0.945 333 E CB 0.306 30.055 29.700 0.080 0.000 0.990 333 E HN 0.481 nan 8.360 nan 0.000 0.493 334 Y N 2.223 122.636 120.300 0.189 0.000 2.377 334 Y HA 0.111 4.661 4.550 0.000 0.000 0.330 334 Y C 0.676 176.660 175.900 0.141 0.000 1.108 334 Y CA -1.509 56.724 58.100 0.221 0.000 1.308 334 Y CB 0.009 38.597 38.460 0.212 0.000 1.216 334 Y HN 0.073 nan 8.280 nan 0.000 0.518 335 E N 1.797 122.154 120.200 0.262 0.000 2.408 335 E HA 0.092 4.442 4.350 0.000 0.000 0.259 335 E C -0.700 176.035 176.600 0.224 0.000 1.110 335 E CA -0.673 55.833 56.400 0.177 0.000 0.929 335 E CB 0.582 30.349 29.700 0.110 0.000 0.971 335 E HN 0.563 nan 8.360 nan 0.000 0.438 336 E N 1.501 121.815 120.200 0.191 0.000 2.502 336 E HA -0.114 4.236 4.350 0.000 0.000 0.261 336 E C 0.052 176.777 176.600 0.208 0.000 0.974 336 E CA 0.374 56.885 56.400 0.184 0.000 0.936 336 E CB 0.290 30.072 29.700 0.137 0.000 0.926 336 E HN 0.553 nan 8.360 nan 0.000 0.459 337 M N 0.296 119.991 119.600 0.158 0.000 2.961 337 M HA -0.208 4.272 4.480 0.000 0.000 0.198 337 M C -0.193 176.197 176.300 0.151 0.000 0.610 337 M CA 0.749 56.095 55.300 0.076 0.000 0.755 337 M CB -1.863 30.653 32.600 -0.141 0.000 2.707 337 M HN 0.497 nan 8.290 nan 0.000 0.299 338 D N 1.823 122.345 120.400 0.204 0.000 2.393 338 D HA 0.442 5.083 4.640 0.000 0.000 0.232 338 D C 0.980 177.264 176.300 -0.027 0.000 1.192 338 D CA -0.054 54.004 54.000 0.096 0.000 0.882 338 D CB 0.337 41.201 40.800 0.106 0.000 1.038 338 D HN 0.441 nan 8.370 nan 0.000 0.499 339 L N 2.934 124.112 121.223 -0.075 0.000 2.554 339 L HA 0.212 4.553 4.340 0.000 0.000 0.226 339 L C 1.575 178.318 176.870 -0.212 0.000 1.137 339 L CA 0.304 55.107 54.840 -0.063 0.000 0.863 339 L CB -0.701 41.279 42.059 -0.132 0.000 0.985 339 L HN 0.617 nan 8.230 nan 0.000 0.451 340 G N 0.818 109.238 108.800 -0.633 0.000 2.660 340 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 340 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 340 G C -2.543 171.605 174.900 -1.253 0.000 1.345 340 G CA -0.444 44.062 45.100 -0.990 0.000 0.877 340 G HN 0.024 nan 8.290 nan 0.000 0.549 341 P HA 0.343 nan 4.420 nan 0.000 0.228 341 P C 0.760 177.766 177.300 -0.490 0.000 1.748 341 P CA 0.397 62.734 63.100 -1.271 0.000 0.909 341 P CB -0.419 30.641 31.700 -1.067 0.000 1.882 342 V N -2.635 117.051 119.914 -0.380 0.000 3.133 342 V HA 0.186 4.306 4.120 0.000 0.000 0.305 342 V C 1.129 177.173 176.094 -0.084 0.000 1.084 342 V CA -0.493 61.702 62.300 -0.175 0.000 1.089 342 V CB -0.610 31.217 31.823 0.007 0.000 1.073 342 V HN 0.231 nan 8.190 nan 0.000 0.477 343 Y N 2.266 122.491 120.300 -0.125 0.000 2.687 343 Y HA -0.393 4.157 4.550 0.000 0.000 0.463 343 Y C 2.329 177.885 175.900 -0.575 0.000 1.067 343 Y CA 2.653 60.544 58.100 -0.349 0.000 2.827 343 Y CB -2.077 36.060 38.460 -0.539 0.000 1.087 343 Y HN 0.826 nan 8.280 nan 0.000 0.622 344 G N -1.307 107.107 108.800 -0.644 0.000 2.471 344 G HA2 -0.206 3.755 3.960 0.000 0.000 0.219 344 G HA3 -0.206 3.755 3.960 0.000 0.000 0.219 344 G C 1.277 176.028 174.900 -0.248 0.000 1.125 344 G CA 0.784 45.393 45.100 -0.817 0.000 0.775 344 G HN 0.481 nan 8.290 nan 0.000 0.548 345 F N 1.155 120.938 119.950 -0.278 0.000 2.126 345 F HA -0.127 4.400 4.527 0.000 0.000 0.299 345 F C 2.815 178.603 175.800 -0.020 0.000 1.096 345 F CA 1.750 59.677 58.000 -0.121 0.000 1.255 345 F CB 0.171 39.028 39.000 -0.239 0.000 0.997 345 F HN 0.094 nan 8.300 nan 0.000 0.479 346 Q N -0.593 119.310 119.800 0.171 0.000 2.119 346 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 346 Q C 2.077 178.324 176.000 0.411 0.000 0.972 346 Q CA 1.416 57.368 55.803 0.249 0.000 0.847 346 Q CB -0.924 27.990 28.738 0.293 0.000 0.903 346 Q HN 0.526 nan 8.270 nan 0.000 0.433 347 W N 1.446 122.802 121.300 0.093 0.000 2.335 347 W HA -0.144 4.516 4.660 0.000 0.000 0.311 347 W C 2.064 178.492 176.519 -0.150 0.000 1.213 347 W CA 0.888 58.224 57.345 -0.015 0.000 1.274 347 W CB -0.478 28.886 29.460 -0.161 0.000 1.148 347 W HN 0.160 nan 8.180 nan 0.000 0.498 348 R N -1.825 118.624 120.500 -0.084 0.000 2.237 348 R HA 0.063 4.403 4.340 0.000 0.000 0.195 348 R C 0.368 176.278 176.300 -0.650 0.000 0.956 348 R CA 0.801 56.633 56.100 -0.446 0.000 1.029 348 R CB -0.615 29.244 30.300 -0.735 0.000 0.972 348 R HN 0.292 nan 8.270 nan 0.000 0.493 349 H N -0.929 117.990 119.070 -0.251 0.000 2.790 349 H HA 0.162 4.718 4.556 0.000 0.000 0.232 349 H C -0.696 174.497 175.328 -0.225 0.000 1.313 349 H CA -1.054 54.753 56.048 -0.403 0.000 1.011 349 H CB -0.526 28.596 29.762 -1.066 0.000 2.105 349 H HN -0.062 nan 8.280 nan 0.000 0.580 350 F N 2.050 121.981 119.950 -0.031 0.000 2.604 350 F HA 0.205 4.732 4.527 0.000 0.000 0.393 350 F C 1.570 177.417 175.800 0.079 0.000 1.043 350 F CA 2.102 60.138 58.000 0.060 0.000 1.227 350 F CB 0.497 39.550 39.000 0.090 0.000 1.016 350 F HN 0.605 nan 8.300 nan 0.000 0.556 351 G N 3.497 112.085 108.800 -0.352 0.000 2.184 351 G HA2 -0.201 3.759 3.960 0.000 0.000 0.264 351 G HA3 -0.201 3.759 3.960 0.000 0.000 0.264 351 G C 0.309 175.233 174.900 0.040 0.000 0.975 351 G CA 0.047 45.066 45.100 -0.135 0.000 0.642 351 G HN 1.337 nan 8.290 nan 0.000 0.536 352 A N 0.176 123.058 122.820 0.105 0.000 2.483 352 A HA 0.704 5.024 4.320 0.000 0.000 0.238 352 A C 1.011 178.739 177.584 0.240 0.000 1.070 352 A CA 0.998 53.144 52.037 0.182 0.000 0.770 352 A CB 0.427 19.521 19.000 0.158 0.000 1.008 352 A HN 2.071 nan 8.150 nan 0.000 0.497 353 A N 1.925 124.868 122.820 0.206 0.000 2.457 353 A HA 0.455 4.775 4.320 0.000 0.000 0.298 353 A C -0.348 177.370 177.584 0.222 0.000 1.288 353 A CA -0.107 52.027 52.037 0.161 0.000 0.956 353 A CB -0.622 18.438 19.000 0.099 0.000 1.135 353 A HN 0.827 nan 8.150 nan 0.000 0.535 354 Y N 3.050 123.338 120.300 -0.020 0.000 2.304 354 Y HA 0.362 4.912 4.550 0.000 0.000 0.328 354 Y C 1.475 177.328 175.900 -0.078 0.000 1.123 354 Y CA 0.983 58.980 58.100 -0.171 0.000 1.218 354 Y CB 1.364 39.441 38.460 -0.640 0.000 1.207 354 Y HN 0.761 nan 8.280 nan 0.000 0.495 355 T N 0.918 115.181 114.554 -0.484 0.000 3.221 355 T HA 0.303 4.654 4.350 0.000 0.000 0.250 355 T C -0.175 174.036 174.700 -0.814 0.000 0.988 355 T CA 0.146 61.957 62.100 -0.482 0.000 1.163 355 T CB 0.119 68.732 68.868 -0.426 0.000 1.098 355 T HN 0.559 nan 8.240 nan 0.000 0.422 356 H N 0.206 118.927 119.070 -0.582 0.000 2.985 356 H HA 0.402 4.958 4.556 0.000 0.000 0.360 356 H C 0.596 175.635 175.328 -0.481 0.000 1.221 356 H CA -0.196 55.592 56.048 -0.434 0.000 1.121 356 H CB 1.363 30.980 29.762 -0.243 0.000 1.854 356 H HN 0.563 nan 8.280 nan 0.000 0.551 357 H N -0.951 118.092 119.070 -0.045 0.000 2.495 357 H HA 0.005 4.561 4.556 0.000 0.000 0.287 357 H C 0.383 175.695 175.328 -0.026 0.000 1.033 357 H CA 1.199 57.273 56.048 0.044 0.000 1.307 357 H CB 0.377 30.138 29.762 -0.003 0.000 1.401 357 H HN 0.334 nan 8.280 nan 0.000 0.555 358 D N 1.246 121.230 120.400 -0.692 0.000 2.224 358 D HA 0.050 4.690 4.640 0.000 0.000 0.205 358 D C 1.118 177.229 176.300 -0.315 0.000 0.965 358 D CA 0.918 54.608 54.000 -0.516 0.000 0.852 358 D CB -0.247 40.234 40.800 -0.531 0.000 0.947 358 D HN 0.590 nan 8.370 nan 0.000 0.494 359 A N 0.948 123.556 122.820 -0.353 0.000 2.406 359 A HA 0.093 4.413 4.320 0.000 0.000 0.243 359 A C 0.488 177.712 177.584 -0.599 0.000 1.082 359 A CA -0.189 51.530 52.037 -0.530 0.000 0.786 359 A CB 0.240 18.768 19.000 -0.787 0.000 1.029 359 A HN 0.017 nan 8.150 nan 0.000 0.495 360 N N 0.334 118.684 118.700 -0.583 0.000 2.457 360 N HA 0.287 5.027 4.740 0.000 0.000 0.250 360 N C -0.910 174.259 175.510 -0.569 0.000 0.982 360 N CA -0.147 52.639 53.050 -0.440 0.000 0.941 360 N CB 0.230 38.545 38.487 -0.287 0.000 1.120 360 N HN 0.500 nan 8.380 nan 0.000 0.505 361 Y N 0.344 120.467 120.300 -0.294 0.000 2.468 361 Y HA 0.235 4.785 4.550 0.000 0.000 0.268 361 Y C 0.014 175.585 175.900 -0.548 0.000 1.177 361 Y CA -0.598 57.222 58.100 -0.467 0.000 1.265 361 Y CB 0.081 38.134 38.460 -0.678 0.000 1.103 361 Y HN 0.378 nan 8.280 nan 0.000 0.522 362 D N 0.702 120.872 120.400 -0.383 0.000 2.531 362 D HA 0.143 4.783 4.640 0.000 0.000 0.239 362 D C 1.429 177.314 176.300 -0.692 0.000 1.144 362 D CA 1.685 55.281 54.000 -0.672 0.000 0.869 362 D CB 0.633 40.726 40.800 -1.178 0.000 1.160 362 D HN 0.542 nan 8.370 nan 0.000 0.484 363 G N 2.200 110.782 108.800 -0.362 0.000 2.168 363 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 363 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 363 G C 0.131 175.073 174.900 0.071 0.000 0.977 363 G CA -0.018 45.113 45.100 0.052 0.000 0.659 363 G HN 0.479 nan 8.290 nan 0.000 0.533 364 Q N 0.143 119.966 119.800 0.038 0.000 2.241 364 Q HA 0.583 4.923 4.340 0.000 0.000 0.254 364 Q C 0.886 176.961 176.000 0.125 0.000 0.917 364 Q CA 0.475 56.319 55.803 0.068 0.000 0.919 364 Q CB 1.313 30.086 28.738 0.059 0.000 1.237 364 Q HN 1.655 nan 8.270 nan 0.000 0.434 365 G N 0.680 109.551 108.800 0.119 0.000 2.693 365 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 365 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 365 G C -0.819 174.170 174.900 0.149 0.000 1.354 365 G CA -0.497 44.685 45.100 0.137 0.000 0.873 365 G HN 0.473 nan 8.290 nan 0.000 0.562 366 V N 1.139 121.164 119.914 0.184 0.000 2.364 366 V HA 0.402 4.522 4.120 0.000 0.000 0.272 366 V C 0.185 176.337 176.094 0.097 0.000 1.036 366 V CA -0.143 62.243 62.300 0.143 0.000 0.880 366 V CB 1.596 33.504 31.823 0.141 0.000 0.991 366 V HN 0.731 nan 8.190 nan 0.000 0.460 367 D N 4.179 124.611 120.400 0.052 0.000 2.416 367 D HA 0.125 4.765 4.640 0.000 0.000 0.240 367 D C 1.138 177.445 176.300 0.011 0.000 1.250 367 D CA 0.226 54.224 54.000 -0.003 0.000 0.967 367 D CB 1.011 41.814 40.800 0.005 0.000 1.059 367 D HN 0.613 nan 8.370 nan 0.000 0.512 368 Q N 2.642 122.454 119.800 0.021 0.000 2.123 368 Q HA -0.096 4.244 4.340 0.000 0.000 0.199 368 Q C 1.784 177.775 176.000 -0.014 0.000 0.966 368 Q CA 0.679 56.502 55.803 0.034 0.000 0.845 368 Q CB 0.464 29.264 28.738 0.104 0.000 0.907 368 Q HN 0.575 nan 8.270 nan 0.000 0.439 369 I N 1.136 121.645 120.570 -0.102 0.000 2.252 369 I HA -0.238 3.932 4.170 0.000 0.000 0.245 369 I C 2.291 178.358 176.117 -0.084 0.000 1.102 369 I CA 1.453 62.658 61.300 -0.157 0.000 1.385 369 I CB -0.850 37.031 38.000 -0.199 0.000 1.064 369 I HN 0.194 nan 8.210 nan 0.000 0.414 370 K N 1.234 121.607 120.400 -0.044 0.000 2.097 370 K HA -0.093 4.227 4.320 0.000 0.000 0.205 370 K C 2.224 178.814 176.600 -0.017 0.000 1.050 370 K CA 1.336 57.612 56.287 -0.018 0.000 0.938 370 K CB -0.009 32.498 32.500 0.011 0.000 0.718 370 K HN 0.227 nan 8.250 nan 0.000 0.442 371 A N 1.056 123.872 122.820 -0.007 0.000 1.902 371 A HA -0.138 4.182 4.320 0.000 0.000 0.217 371 A C 2.060 179.639 177.584 -0.007 0.000 1.181 371 A CA 1.478 53.516 52.037 0.002 0.000 0.623 371 A CB -0.535 18.474 19.000 0.016 0.000 0.818 371 A HN 0.342 nan 8.150 nan 0.000 0.443 372 I N -0.786 119.776 120.570 -0.014 0.000 2.202 372 I HA -0.185 3.985 4.170 0.000 0.000 0.242 372 I C 2.367 178.425 176.117 -0.099 0.000 1.091 372 I CA 0.910 62.191 61.300 -0.031 0.000 1.368 372 I CB -0.288 37.710 38.000 -0.003 0.000 1.058 372 I HN 0.146 nan 8.210 nan 0.000 0.410 373 V N 0.733 120.578 119.914 -0.115 0.000 2.287 373 V HA -0.281 3.839 4.120 0.000 0.000 0.248 373 V C 2.536 178.585 176.094 -0.076 0.000 1.053 373 V CA 1.833 64.063 62.300 -0.117 0.000 1.027 373 V CB -0.600 31.169 31.823 -0.091 0.000 0.646 373 V HN 0.409 nan 8.190 nan 0.000 0.447 374 E N 0.020 120.191 120.200 -0.048 0.000 2.077 374 E HA -0.160 4.190 4.350 0.000 0.000 0.193 374 E C 2.322 178.903 176.600 -0.033 0.000 0.989 374 E CA 1.841 58.221 56.400 -0.033 0.000 0.800 374 E CB -0.687 29.002 29.700 -0.018 0.000 0.746 374 E HN 0.647 nan 8.360 nan 0.000 0.452 375 T N 1.913 116.448 114.554 -0.031 0.000 2.737 375 T HA -0.075 4.275 4.350 0.000 0.000 0.265 375 T C 2.172 176.849 174.700 -0.037 0.000 1.038 375 T CA 0.733 62.819 62.100 -0.025 0.000 1.144 375 T CB -0.281 68.581 68.868 -0.009 0.000 0.866 375 T HN 0.080 nan 8.240 nan 0.000 0.434 376 L N 0.409 121.596 121.223 -0.059 0.000 2.127 376 L HA -0.100 4.240 4.340 0.000 0.000 0.211 376 L C 2.447 179.279 176.870 -0.063 0.000 1.089 376 L CA 1.357 56.153 54.840 -0.073 0.000 0.757 376 L CB -0.387 41.596 42.059 -0.125 0.000 0.899 376 L HN 0.234 nan 8.230 nan 0.000 0.434 377 K N -1.278 119.087 120.400 -0.057 0.000 2.400 377 K HA -0.002 4.318 4.320 0.000 0.000 0.194 377 K C 1.698 178.275 176.600 -0.038 0.000 1.033 377 K CA 1.264 57.522 56.287 -0.049 0.000 1.021 377 K CB 0.226 32.698 32.500 -0.046 0.000 0.808 377 K HN 0.471 nan 8.250 nan 0.000 0.505 378 T N -2.818 111.715 114.554 -0.035 0.000 3.125 378 T HA 0.041 4.391 4.350 0.000 0.000 0.252 378 T C 0.592 175.276 174.700 -0.027 0.000 0.981 378 T CA -0.123 61.961 62.100 -0.028 0.000 1.069 378 T CB 0.017 68.872 68.868 -0.022 0.000 1.091 378 T HN -0.069 nan 8.240 nan 0.000 0.460 379 N N 2.573 121.256 118.700 -0.028 0.000 2.752 379 N HA 0.374 5.114 4.740 0.000 0.000 0.260 379 N C -2.386 173.103 175.510 -0.034 0.000 1.562 379 N CA -2.156 50.877 53.050 -0.028 0.000 0.788 379 N CB 1.604 40.080 38.487 -0.019 0.000 1.192 379 N HN 0.045 nan 8.380 nan 0.000 0.503 380 P HA 0.023 nan 4.420 nan 0.000 0.234 380 P C -0.228 177.020 177.300 -0.086 0.000 1.167 380 P CA 0.791 63.854 63.100 -0.062 0.000 0.763 380 P CB 0.503 32.159 31.700 -0.073 0.000 0.835 381 D N -0.746 119.608 120.400 -0.077 0.000 2.339 381 D HA -0.010 4.630 4.640 0.000 0.000 0.217 381 D C 0.646 176.922 176.300 -0.039 0.000 1.050 381 D CA 0.185 54.132 54.000 -0.090 0.000 0.856 381 D CB -0.434 40.321 40.800 -0.075 0.000 0.922 381 D HN 0.222 nan 8.370 nan 0.000 0.518 382 D N 0.974 121.363 120.400 -0.018 0.000 2.506 382 D HA -0.056 4.584 4.640 0.000 0.000 0.234 382 D C 0.523 176.842 176.300 0.032 0.000 1.143 382 D CA 0.239 54.244 54.000 0.008 0.000 0.871 382 D CB 0.788 41.594 40.800 0.011 0.000 1.190 382 D HN 0.058 nan 8.370 nan 0.000 0.459 383 R N 2.638 123.162 120.500 0.039 0.000 2.507 383 R HA 0.144 4.484 4.340 0.000 0.000 0.298 383 R C 0.528 176.857 176.300 0.049 0.000 0.999 383 R CA -0.129 56.006 56.100 0.058 0.000 1.082 383 R CB 0.519 30.852 30.300 0.054 0.000 1.246 383 R HN 0.143 nan 8.270 nan 0.000 0.553 384 R N 0.148 120.675 120.500 0.045 0.000 2.613 384 R HA 0.279 4.619 4.340 0.000 0.000 0.361 384 R C -0.033 176.302 176.300 0.059 0.000 1.072 384 R CA 0.020 56.141 56.100 0.036 0.000 1.089 384 R CB 0.538 30.851 30.300 0.022 0.000 1.343 384 R HN 0.038 nan 8.270 nan 0.000 0.571 385 M N 2.425 122.082 119.600 0.096 0.000 3.213 385 M HA 0.268 4.748 4.480 0.000 0.000 0.275 385 M C -0.808 175.624 176.300 0.221 0.000 1.424 385 M CA 0.107 55.504 55.300 0.161 0.000 1.561 385 M CB -0.141 32.573 32.600 0.190 0.000 1.109 385 M HN 0.074 nan 8.290 nan 0.000 0.552 386 L N -0.610 120.703 121.223 0.150 0.000 2.415 386 L HA 0.930 5.270 4.340 0.000 0.000 0.256 386 L C -1.127 175.821 176.870 0.130 0.000 1.010 386 L CA -1.195 53.696 54.840 0.086 0.000 0.826 386 L CB 1.840 43.865 42.059 -0.057 0.000 1.405 386 L HN 0.333 nan 8.230 nan 0.000 0.410 387 F N -1.446 118.492 119.950 -0.019 0.000 2.593 387 F HA 0.931 5.458 4.527 0.000 0.000 0.320 387 F C -0.454 175.334 175.800 -0.019 0.000 1.060 387 F CA -0.692 57.278 58.000 -0.050 0.000 0.940 387 F CB 2.030 40.965 39.000 -0.108 0.000 1.268 387 F HN 0.670 nan 8.300 nan 0.000 0.475 388 T N 0.336 115.029 114.554 0.232 0.000 2.909 388 T HA 0.672 5.022 4.350 0.000 0.000 0.299 388 T C -0.094 174.946 174.700 0.568 0.000 1.073 388 T CA -0.016 62.247 62.100 0.272 0.000 0.999 388 T CB 1.639 70.624 68.868 0.197 0.000 1.098 388 T HN 1.087 nan 8.240 nan 0.000 0.477 389 A N 2.954 126.110 122.820 0.561 0.000 2.390 389 A HA 0.269 4.589 4.320 0.000 0.000 0.232 389 A C 0.577 178.376 177.584 0.359 0.000 1.233 389 A CA -0.502 51.836 52.037 0.502 0.000 0.907 389 A CB 0.091 19.352 19.000 0.434 0.000 0.967 389 A HN 0.805 nan 8.150 nan 0.000 0.512 390 W N 2.322 123.759 121.300 0.227 0.000 2.430 390 W HA 0.292 4.952 4.660 0.000 0.000 0.380 390 W C -0.713 175.940 176.519 0.223 0.000 1.045 390 W CA -0.279 57.161 57.345 0.158 0.000 1.547 390 W CB 0.192 29.722 29.460 0.117 0.000 1.554 390 W HN 0.287 nan 8.180 nan 0.000 0.378 391 N N 6.895 125.511 118.700 -0.139 0.000 2.696 391 N HA 0.244 4.984 4.740 0.000 0.000 0.246 391 N C -1.909 173.416 175.510 -0.309 0.000 1.057 391 N CA -2.224 50.751 53.050 -0.125 0.000 0.867 391 N CB 1.453 39.716 38.487 -0.374 0.000 1.141 391 N HN 0.021 nan 8.380 nan 0.000 0.517 392 P HA -0.105 nan 4.420 nan 0.000 0.218 392 P C 0.827 178.035 177.300 -0.153 0.000 1.146 392 P CA 1.190 64.151 63.100 -0.232 0.000 0.820 392 P CB 0.412 32.087 31.700 -0.042 0.000 0.778 393 S N -1.081 114.552 115.700 -0.112 0.000 2.406 393 S HA -0.020 4.450 4.470 0.000 0.000 0.228 393 S C 1.920 176.446 174.600 -0.123 0.000 1.020 393 S CA 1.238 59.384 58.200 -0.089 0.000 0.965 393 S CB -0.557 62.609 63.200 -0.056 0.000 0.798 393 S HN 0.190 nan 8.310 nan 0.000 0.488 394 A N 0.532 123.241 122.820 -0.184 0.000 2.115 394 A HA 0.318 4.638 4.320 0.000 0.000 0.211 394 A C 1.762 179.228 177.584 -0.197 0.000 1.169 394 A CA 0.061 51.986 52.037 -0.185 0.000 0.787 394 A CB -0.324 18.541 19.000 -0.226 0.000 0.858 394 A HN 0.306 nan 8.150 nan 0.000 0.474 395 L N 0.542 121.610 121.223 -0.258 0.000 2.010 395 L HA -0.168 4.172 4.340 0.000 0.000 0.219 395 L C -0.623 176.151 176.870 -0.159 0.000 1.077 395 L CA 2.664 57.338 54.840 -0.276 0.000 0.773 395 L CB -1.486 40.329 42.059 -0.407 0.000 0.892 395 L HN 0.223 nan 8.230 nan 0.000 0.436 396 P HA -0.136 nan 4.420 nan 0.000 0.222 396 P C 0.766 178.029 177.300 -0.061 0.000 1.147 396 P CA 1.181 64.233 63.100 -0.079 0.000 0.790 396 P CB -0.124 31.534 31.700 -0.070 0.000 0.780 397 R N -1.842 118.623 120.500 -0.058 0.000 2.388 397 R HA 0.313 4.653 4.340 0.000 0.000 0.247 397 R C 0.423 176.759 176.300 0.060 0.000 0.931 397 R CA -0.001 56.098 56.100 -0.002 0.000 1.082 397 R CB -0.427 29.887 30.300 0.023 0.000 1.135 397 R HN 0.180 nan 8.270 nan 0.000 0.525 398 M N 0.437 120.032 119.600 -0.008 0.000 2.367 398 M HA 0.362 4.842 4.480 0.000 0.000 0.339 398 M C 1.099 177.477 176.300 0.130 0.000 1.177 398 M CA -0.415 54.889 55.300 0.006 0.000 1.068 398 M CB 1.836 34.393 32.600 -0.073 0.000 1.602 398 M HN 0.119 nan 8.290 nan 0.000 0.457 399 A N 2.579 125.530 122.820 0.219 0.000 1.908 399 A HA 0.038 4.358 4.320 0.000 0.000 0.218 399 A C 0.490 178.337 177.584 0.438 0.000 1.181 399 A CA 1.520 53.785 52.037 0.380 0.000 0.627 399 A CB 0.054 19.321 19.000 0.445 0.000 0.818 399 A HN 0.554 nan 8.150 nan 0.000 0.445 400 L N -0.622 120.823 121.223 0.369 0.000 2.455 400 L HA 0.466 4.806 4.340 0.000 0.000 0.264 400 L C -2.637 174.339 176.870 0.177 0.000 0.968 400 L CA -2.269 52.774 54.840 0.339 0.000 0.827 400 L CB 2.198 44.527 42.059 0.451 0.000 1.317 400 L HN -0.032 nan 8.230 nan 0.000 0.407 401 P HA 0.257 nan 4.420 nan 0.000 0.271 401 P C -2.682 174.652 177.300 0.056 0.000 1.218 401 P CA -1.279 61.824 63.100 0.005 0.000 0.780 401 P CB -0.249 31.474 31.700 0.038 0.000 0.901 402 P HA -0.035 nan 4.420 nan 0.000 0.266 402 P C 0.591 177.993 177.300 0.170 0.000 1.195 402 P CA -0.056 62.879 63.100 -0.275 0.000 0.768 402 P CB 0.616 32.197 31.700 -0.198 0.000 0.838 403 C N 3.647 123.068 119.300 0.202 0.000 2.664 403 C HA 0.062 4.522 4.460 0.000 0.000 0.285 403 C C 1.257 176.415 174.990 0.279 0.000 1.386 403 C CA 0.253 59.439 59.018 0.279 0.000 1.753 403 C CB -1.178 26.762 27.740 0.333 0.000 2.115 403 C HN 0.658 nan 8.230 nan 0.000 0.577 404 H N 2.612 121.935 119.070 0.422 0.000 3.015 404 H HA 0.353 4.910 4.556 0.000 0.000 0.268 404 H C 0.435 176.007 175.328 0.407 0.000 1.113 404 H CA 0.215 56.452 56.048 0.315 0.000 1.479 404 H CB 0.206 30.152 29.762 0.307 0.000 1.493 404 H HN 0.607 nan 8.280 nan 0.000 0.486 405 L N 1.761 123.182 121.223 0.329 0.000 2.672 405 L HA 0.443 4.783 4.340 0.000 0.000 0.236 405 L C -0.088 176.923 176.870 0.235 0.000 1.092 405 L CA 0.054 55.091 54.840 0.329 0.000 0.887 405 L CB 0.422 42.682 42.059 0.334 0.000 1.168 405 L HN 0.448 nan 8.230 nan 0.000 0.502 406 L N 0.615 121.891 121.223 0.088 0.000 2.472 406 L HA 0.943 5.283 4.340 0.000 0.000 0.260 406 L C -1.602 175.055 176.870 -0.356 0.000 0.963 406 L CA -0.398 54.350 54.840 -0.154 0.000 0.829 406 L CB 2.049 44.050 42.059 -0.098 0.000 1.348 406 L HN 0.065 nan 8.230 nan 0.000 0.408 407 A N 3.790 126.168 122.820 -0.736 0.000 2.486 407 A HA 0.724 5.044 4.320 0.000 0.000 0.300 407 A C -1.651 175.556 177.584 -0.629 0.000 1.048 407 A CA -0.479 51.135 52.037 -0.706 0.000 0.696 407 A CB 1.955 20.514 19.000 -0.734 0.000 1.278 407 A HN 0.687 nan 8.150 nan 0.000 0.405 408 Q N 1.283 120.785 119.800 -0.498 0.000 2.375 408 Q HA 0.709 5.049 4.340 0.000 0.000 0.271 408 Q C -1.916 173.839 176.000 -0.409 0.000 1.074 408 Q CA -0.499 55.116 55.803 -0.314 0.000 0.808 408 Q CB 1.449 30.099 28.738 -0.147 0.000 1.327 408 Q HN 0.614 nan 8.270 nan 0.000 0.441 409 F N 2.128 122.118 119.950 0.065 0.000 2.470 409 F HA 0.556 5.083 4.527 0.000 0.000 0.329 409 F C -0.651 175.246 175.800 0.161 0.000 1.072 409 F CA -0.555 57.508 58.000 0.105 0.000 0.989 409 F CB 1.377 40.429 39.000 0.086 0.000 1.193 409 F HN 0.512 nan 8.300 nan 0.000 0.481 410 Y N 0.789 121.215 120.300 0.209 0.000 2.544 410 Y HA 0.713 5.263 4.550 0.000 0.000 0.342 410 Y C -1.975 173.990 175.900 0.108 0.000 1.062 410 Y CA -1.098 57.070 58.100 0.114 0.000 1.023 410 Y CB 1.715 40.212 38.460 0.061 0.000 1.308 410 Y HN 0.343 nan 8.280 nan 0.000 0.457 411 V N 4.745 124.423 119.914 -0.394 0.000 2.531 411 V HA 0.672 4.793 4.120 0.000 0.000 0.301 411 V C -1.139 174.714 176.094 -0.401 0.000 1.034 411 V CA -0.473 61.680 62.300 -0.244 0.000 0.865 411 V CB 1.603 33.332 31.823 -0.157 0.000 0.995 411 V HN 0.802 nan 8.190 nan 0.000 0.424 412 S N 2.997 118.630 115.700 -0.111 0.000 2.575 412 S HA 0.569 5.039 4.470 0.000 0.000 0.278 412 S C -0.119 174.487 174.600 0.009 0.000 1.139 412 S CA -0.801 57.377 58.200 -0.038 0.000 0.954 412 S CB 1.573 64.854 63.200 0.134 0.000 1.054 412 S HN 0.735 nan 8.310 nan 0.000 0.483 413 N N 1.169 119.867 118.700 -0.004 0.000 2.725 413 N HA -0.187 4.553 4.740 0.000 0.000 0.249 413 N C 0.931 176.442 175.510 0.003 0.000 1.103 413 N CA 1.552 54.606 53.050 0.006 0.000 0.707 413 N CB -1.640 36.860 38.487 0.023 0.000 1.043 413 N HN 2.023 nan 8.380 nan 0.000 0.553 414 G N -0.848 107.946 108.800 -0.010 0.000 2.143 414 G HA2 -0.314 3.646 3.960 0.000 0.000 0.248 414 G HA3 -0.314 3.646 3.960 0.000 0.000 0.248 414 G C -0.306 174.597 174.900 0.005 0.000 0.991 414 G CA 0.664 45.758 45.100 -0.009 0.000 0.689 414 G HN 0.593 nan 8.290 nan 0.000 0.522 415 E N -0.796 119.416 120.200 0.021 0.000 2.199 415 E HA 0.577 4.927 4.350 0.000 0.000 0.269 415 E C -0.612 176.031 176.600 0.072 0.000 0.899 415 E CA -1.078 55.351 56.400 0.048 0.000 0.772 415 E CB 2.194 31.933 29.700 0.065 0.000 1.155 415 E HN 0.140 nan 8.360 nan 0.000 0.408 416 L N 2.267 123.542 121.223 0.088 0.000 2.265 416 L HA 0.313 4.654 4.340 0.000 0.000 0.288 416 L C -0.781 176.213 176.870 0.206 0.000 1.058 416 L CA 0.210 55.136 54.840 0.143 0.000 0.809 416 L CB 1.155 43.281 42.059 0.112 0.000 1.179 416 L HN 0.345 nan 8.230 nan 0.000 0.429 417 S N 3.574 119.434 115.700 0.266 0.000 2.578 417 S HA 0.653 5.123 4.470 0.000 0.000 0.301 417 S C -1.191 173.540 174.600 0.219 0.000 1.091 417 S CA -0.590 57.749 58.200 0.231 0.000 1.032 417 S CB 1.562 64.888 63.200 0.211 0.000 1.064 417 S HN 0.801 nan 8.310 nan 0.000 0.508 418 C N 3.554 122.901 119.300 0.079 0.000 2.535 418 C HA 0.766 5.226 4.460 0.000 0.000 0.319 418 C C -0.662 174.247 174.990 -0.135 0.000 1.171 418 C CA -0.700 58.230 59.018 -0.147 0.000 1.394 418 C CB 0.502 28.144 27.740 -0.163 0.000 1.990 418 C HN 0.964 nan 8.230 nan 0.000 0.466 419 M N 6.481 125.949 119.600 -0.219 0.000 2.149 419 M HA 0.657 5.138 4.480 0.000 0.000 0.342 419 M C -1.091 175.065 176.300 -0.239 0.000 1.068 419 M CA -0.382 54.819 55.300 -0.167 0.000 0.991 419 M CB 1.203 33.727 32.600 -0.126 0.000 1.596 419 M HN 0.729 nan 8.290 nan 0.000 0.439 420 L N 6.011 127.084 121.223 -0.250 0.000 2.307 420 L HA 0.524 4.864 4.340 0.000 0.000 0.282 420 L C -2.032 174.731 176.870 -0.178 0.000 1.051 420 L CA -0.166 54.436 54.840 -0.396 0.000 0.804 420 L CB 1.059 42.637 42.059 -0.801 0.000 1.197 420 L HN 0.744 nan 8.230 nan 0.000 0.431 421 Y N 4.135 124.295 120.300 -0.233 0.000 2.331 421 Y HA 0.496 5.046 4.550 0.000 0.000 0.338 421 Y C -0.518 175.352 175.900 -0.050 0.000 0.976 421 Y CA -0.141 57.890 58.100 -0.117 0.000 1.137 421 Y CB 1.044 39.431 38.460 -0.123 0.000 1.172 421 Y HN 0.760 nan 8.280 nan 0.000 0.478 422 Q N 6.365 125.901 119.800 -0.441 0.000 2.325 422 Q HA 0.303 4.643 4.340 0.000 0.000 0.270 422 Q C 0.405 176.223 176.000 -0.304 0.000 1.020 422 Q CA -0.779 54.934 55.803 -0.149 0.000 0.785 422 Q CB 1.200 29.988 28.738 0.084 0.000 1.259 422 Q HN 0.967 nan 8.270 nan 0.000 0.452 423 R N 1.212 121.692 120.500 -0.032 0.000 2.119 423 R HA 0.132 4.472 4.340 0.000 0.000 0.222 423 R C 0.382 176.743 176.300 0.101 0.000 1.088 423 R CA 0.607 56.740 56.100 0.055 0.000 0.984 423 R CB 0.292 30.653 30.300 0.103 0.000 0.884 423 R HN 0.275 nan 8.270 nan 0.000 0.447 424 S N 0.034 115.817 115.700 0.138 0.000 2.733 424 S HA 0.428 4.898 4.470 0.000 0.000 0.294 424 S C -1.402 173.301 174.600 0.173 0.000 1.149 424 S CA -0.882 57.453 58.200 0.224 0.000 1.034 424 S CB 1.414 64.785 63.200 0.286 0.000 1.015 424 S HN 0.347 nan 8.310 nan 0.000 0.486 425 C N 4.177 123.481 119.300 0.008 0.000 2.335 425 C HA 0.439 4.899 4.460 0.000 0.000 0.318 425 C C -0.098 174.617 174.990 -0.459 0.000 1.150 425 C CA -1.088 57.860 59.018 -0.116 0.000 1.466 425 C CB -0.430 27.248 27.740 -0.103 0.000 2.024 425 C HN 0.934 nan 8.230 nan 0.000 0.429 426 D N 3.226 123.502 120.400 -0.206 0.000 2.338 426 D HA 0.175 4.815 4.640 0.000 0.000 0.255 426 D C 1.262 177.585 176.300 0.038 0.000 1.237 426 D CA -0.097 53.855 54.000 -0.080 0.000 0.883 426 D CB 0.674 41.642 40.800 0.279 0.000 1.087 426 D HN 0.343 nan 8.370 nan 0.000 0.485 427 M N 3.022 122.628 119.600 0.010 0.000 2.132 427 M HA 0.052 4.532 4.480 0.000 0.000 0.263 427 M C 2.131 178.560 176.300 0.215 0.000 1.065 427 M CA 1.066 56.429 55.300 0.105 0.000 1.122 427 M CB -1.282 31.292 32.600 -0.044 0.000 1.365 427 M HN 0.572 nan 8.290 nan 0.000 0.411 428 G N -0.015 108.870 108.800 0.143 0.000 2.446 428 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 428 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 428 G C 1.630 176.531 174.900 0.003 0.000 1.168 428 G CA 0.806 45.910 45.100 0.007 0.000 0.771 428 G HN 0.425 nan 8.290 nan 0.000 0.551 429 L N -1.228 120.021 121.223 0.043 0.000 2.713 429 L HA 0.293 4.633 4.340 0.000 0.000 0.223 429 L C 2.904 179.842 176.870 0.114 0.000 1.040 429 L CA 0.628 55.499 54.840 0.051 0.000 0.894 429 L CB -0.029 42.029 42.059 -0.003 0.000 1.361 429 L HN 0.263 nan 8.230 nan 0.000 0.490 430 G N -0.030 108.844 108.800 0.123 0.000 2.394 430 G HA2 -0.131 3.829 3.960 0.000 0.000 0.214 430 G HA3 -0.131 3.829 3.960 0.000 0.000 0.214 430 G C 1.489 176.526 174.900 0.229 0.000 1.176 430 G CA 0.860 46.045 45.100 0.142 0.000 0.786 430 G HN 0.064 nan 8.290 nan 0.000 0.533 431 V N 2.125 122.171 119.914 0.221 0.000 2.261 431 V HA -0.110 4.010 4.120 0.000 0.000 0.246 431 V C 0.282 176.483 176.094 0.178 0.000 1.047 431 V CA 2.272 64.726 62.300 0.256 0.000 1.015 431 V CB -1.049 30.945 31.823 0.286 0.000 0.642 431 V HN 0.282 nan 8.190 nan 0.000 0.446 432 P HA -0.178 nan 4.420 nan 0.000 0.218 432 P C 1.646 178.968 177.300 0.036 0.000 1.148 432 P CA 1.459 64.529 63.100 -0.050 0.000 0.822 432 P CB -0.107 31.554 31.700 -0.065 0.000 0.784 433 F N 0.550 120.503 119.950 0.006 0.000 2.163 433 F HA -0.127 4.400 4.527 0.000 0.000 0.297 433 F C 1.708 177.515 175.800 0.012 0.000 1.094 433 F CA 1.634 59.646 58.000 0.020 0.000 1.290 433 F CB -0.714 38.316 39.000 0.050 0.000 1.017 433 F HN -0.130 nan 8.300 nan 0.000 0.483 434 N N 0.223 119.089 118.700 0.277 0.000 2.216 434 N HA -0.098 4.642 4.740 0.000 0.000 0.183 434 N C 1.886 177.407 175.510 0.018 0.000 1.017 434 N CA 1.391 54.543 53.050 0.170 0.000 0.861 434 N CB -0.134 38.451 38.487 0.162 0.000 0.986 434 N HN 0.242 nan 8.380 nan 0.000 0.428 435 I N 1.175 121.701 120.570 -0.073 0.000 2.163 435 I HA -0.297 3.873 4.170 0.000 0.000 0.243 435 I C 2.441 178.422 176.117 -0.227 0.000 1.085 435 I CA 1.093 62.248 61.300 -0.242 0.000 1.347 435 I CB -0.371 37.355 38.000 -0.458 0.000 1.044 435 I HN 0.176 nan 8.210 nan 0.000 0.408 436 A N -0.374 122.321 122.820 -0.210 0.000 1.933 436 A HA -0.255 4.065 4.320 0.000 0.000 0.218 436 A C 2.485 180.024 177.584 -0.074 0.000 1.175 436 A CA 2.279 54.229 52.037 -0.145 0.000 0.628 436 A CB -0.819 18.101 19.000 -0.134 0.000 0.814 436 A HN 0.435 nan 8.150 nan 0.000 0.444 437 S N -1.860 113.774 115.700 -0.111 0.000 2.355 437 S HA -0.151 4.319 4.470 0.000 0.000 0.222 437 S C 1.852 176.424 174.600 -0.046 0.000 1.031 437 S CA 1.492 59.638 58.200 -0.089 0.000 0.993 437 S CB -0.483 62.718 63.200 0.001 0.000 0.859 437 S HN 0.598 nan 8.310 nan 0.000 0.453 438 Y N 1.375 121.644 120.300 -0.052 0.000 2.519 438 Y HA 0.361 4.912 4.550 0.000 0.000 0.287 438 Y C 2.459 178.360 175.900 0.002 0.000 1.128 438 Y CA 0.283 58.375 58.100 -0.012 0.000 1.282 438 Y CB -0.522 37.884 38.460 -0.090 0.000 1.027 438 Y HN 0.382 nan 8.280 nan 0.000 0.551 439 A N 0.113 122.972 122.820 0.065 0.000 1.855 439 A HA -0.157 4.163 4.320 0.000 0.000 0.215 439 A C 2.241 179.869 177.584 0.073 0.000 1.191 439 A CA 1.310 53.365 52.037 0.030 0.000 0.613 439 A CB -0.983 17.970 19.000 -0.079 0.000 0.829 439 A HN 0.456 nan 8.150 nan 0.000 0.442 440 L N -0.888 120.388 121.223 0.089 0.000 2.012 440 L HA -0.200 4.140 4.340 0.000 0.000 0.210 440 L C 2.597 179.525 176.870 0.097 0.000 1.073 440 L CA 2.114 57.032 54.840 0.131 0.000 0.748 440 L CB -0.393 41.726 42.059 0.100 0.000 0.891 440 L HN 0.515 nan 8.230 nan 0.000 0.431 441 L N -0.348 120.909 121.223 0.057 0.000 1.990 441 L HA -0.267 4.073 4.340 0.000 0.000 0.213 441 L C 2.401 179.354 176.870 0.139 0.000 1.072 441 L CA 2.591 57.475 54.840 0.073 0.000 0.755 441 L CB -0.801 41.249 42.059 -0.014 0.000 0.889 441 L HN 0.225 nan 8.230 nan 0.000 0.432 442 T N -0.052 114.617 114.554 0.192 0.000 2.746 442 T HA -0.164 4.186 4.350 0.000 0.000 0.267 442 T C 1.958 176.740 174.700 0.137 0.000 1.039 442 T CA 1.986 64.240 62.100 0.257 0.000 1.142 442 T CB -0.444 68.575 68.868 0.252 0.000 0.866 442 T HN 0.344 nan 8.240 nan 0.000 0.444 443 I N 0.736 121.370 120.570 0.106 0.000 2.163 443 I HA -0.167 4.003 4.170 0.000 0.000 0.243 443 I C 2.292 178.403 176.117 -0.010 0.000 1.085 443 I CA 1.327 62.670 61.300 0.071 0.000 1.347 443 I CB -0.417 37.666 38.000 0.138 0.000 1.044 443 I HN 0.188 nan 8.210 nan 0.000 0.408 444 L N 0.040 121.260 121.223 -0.005 0.000 2.093 444 L HA -0.200 4.140 4.340 0.000 0.000 0.208 444 L C 2.438 179.234 176.870 -0.122 0.000 1.085 444 L CA 0.910 55.679 54.840 -0.118 0.000 0.755 444 L CB -0.405 41.600 42.059 -0.090 0.000 0.904 444 L HN 0.243 nan 8.230 nan 0.000 0.435 445 I N 0.020 120.545 120.570 -0.075 0.000 2.439 445 I HA -0.185 3.985 4.170 0.000 0.000 0.251 445 I C 2.816 178.847 176.117 -0.143 0.000 1.139 445 I CA 1.299 62.512 61.300 -0.145 0.000 1.438 445 I CB -1.497 36.344 38.000 -0.265 0.000 1.085 445 I HN 0.160 nan 8.210 nan 0.000 0.427 446 A N 1.477 124.245 122.820 -0.087 0.000 1.883 446 A HA -0.231 4.089 4.320 0.000 0.000 0.217 446 A C 2.354 179.879 177.584 -0.099 0.000 1.186 446 A CA 1.732 53.726 52.037 -0.072 0.000 0.624 446 A CB -0.535 18.450 19.000 -0.026 0.000 0.822 446 A HN 0.364 nan 8.150 nan 0.000 0.444 447 K N -0.321 119.995 120.400 -0.139 0.000 2.147 447 K HA 0.009 4.330 4.320 0.000 0.000 0.205 447 K C 2.019 178.544 176.600 -0.124 0.000 1.049 447 K CA 1.048 57.233 56.287 -0.170 0.000 0.936 447 K CB -0.263 32.057 32.500 -0.300 0.000 0.722 447 K HN 0.439 nan 8.250 nan 0.000 0.446 448 A N 0.948 123.699 122.820 -0.114 0.000 2.167 448 A HA -0.059 4.261 4.320 0.000 0.000 0.214 448 A C 1.843 179.380 177.584 -0.079 0.000 1.151 448 A CA 1.466 53.456 52.037 -0.079 0.000 0.735 448 A CB -0.322 18.635 19.000 -0.071 0.000 0.802 448 A HN 0.411 nan 8.150 nan 0.000 0.467 449 T N -6.268 108.231 114.554 -0.092 0.000 3.043 449 T HA 0.438 4.788 4.350 0.000 0.000 0.272 449 T C 1.174 175.832 174.700 -0.070 0.000 0.990 449 T CA 0.999 63.047 62.100 -0.087 0.000 0.897 449 T CB 0.346 69.144 68.868 -0.116 0.000 1.111 449 T HN 1.594 nan 8.240 nan 0.000 0.529 450 G N 1.450 110.210 108.800 -0.066 0.000 2.137 450 G HA2 -0.171 3.789 3.960 0.000 0.000 0.237 450 G HA3 -0.171 3.789 3.960 0.000 0.000 0.237 450 G C -0.235 174.638 174.900 -0.045 0.000 1.002 450 G CA 0.213 45.281 45.100 -0.053 0.000 0.702 450 G HN 0.642 nan 8.290 nan 0.000 0.515 451 L N -0.641 120.553 121.223 -0.048 0.000 2.303 451 L HA 0.721 5.061 4.340 0.000 0.000 0.266 451 L C 0.944 177.801 176.870 -0.022 0.000 1.011 451 L CA -1.368 53.453 54.840 -0.031 0.000 0.818 451 L CB 1.325 43.367 42.059 -0.028 0.000 1.326 451 L HN 0.053 nan 8.230 nan 0.000 0.435 452 R N 1.028 121.526 120.500 -0.003 0.000 2.457 452 R HA 0.385 4.725 4.340 0.000 0.000 0.284 452 R C -2.463 173.856 176.300 0.031 0.000 1.024 452 R CA -1.832 54.275 56.100 0.011 0.000 1.025 452 R CB 0.540 30.851 30.300 0.018 0.000 1.063 452 R HN 0.234 nan 8.270 nan 0.000 0.493 453 P HA 0.007 nan 4.420 nan 0.000 0.268 453 P C -0.127 177.219 177.300 0.076 0.000 1.204 453 P CA 0.178 63.318 63.100 0.067 0.000 0.768 453 P CB 1.044 32.786 31.700 0.069 0.000 0.842 454 G N 2.284 111.142 108.800 0.097 0.000 2.583 454 G HA2 0.192 4.152 3.960 0.000 0.000 0.214 454 G HA3 0.192 4.152 3.960 0.000 0.000 0.214 454 G C -0.560 174.399 174.900 0.098 0.000 2.072 454 G CA 0.088 45.246 45.100 0.097 0.000 0.745 454 G HN 0.480 nan 8.290 nan 0.000 0.762 455 E N -0.520 119.745 120.200 0.109 0.000 2.266 455 E HA 0.486 4.836 4.350 0.000 0.000 0.268 455 E C -1.501 175.167 176.600 0.113 0.000 0.879 455 E CA -0.582 55.880 56.400 0.102 0.000 0.762 455 E CB 2.759 32.500 29.700 0.069 0.000 1.199 455 E HN 0.111 nan 8.360 nan 0.000 0.422 456 L N 3.877 125.188 121.223 0.146 0.000 2.282 456 L HA 0.463 4.803 4.340 0.000 0.000 0.288 456 L C -1.168 175.806 176.870 0.172 0.000 1.033 456 L CA -0.725 54.209 54.840 0.157 0.000 0.807 456 L CB 1.207 43.380 42.059 0.190 0.000 1.209 456 L HN 0.320 nan 8.230 nan 0.000 0.423 457 V N 4.294 124.259 119.914 0.085 0.000 2.459 457 V HA 0.332 4.452 4.120 0.000 0.000 0.295 457 V C -0.466 175.687 176.094 0.098 0.000 1.029 457 V CA -0.626 61.712 62.300 0.065 0.000 0.874 457 V CB 1.498 33.311 31.823 -0.017 0.000 0.985 457 V HN 0.705 nan 8.190 nan 0.000 0.438 458 H N 2.444 121.530 119.070 0.027 0.000 2.638 458 H HA 0.490 5.046 4.556 0.000 0.000 0.317 458 H C -0.659 174.627 175.328 -0.070 0.000 1.006 458 H CA -0.451 55.594 56.048 -0.005 0.000 1.222 458 H CB 1.163 31.003 29.762 0.130 0.000 1.419 458 H HN 0.698 nan 8.280 nan 0.000 0.489 459 T N 6.362 120.983 114.554 0.112 0.000 2.795 459 T HA 0.300 4.650 4.350 0.000 0.000 0.282 459 T C -0.559 173.981 174.700 -0.266 0.000 0.980 459 T CA -0.613 61.424 62.100 -0.104 0.000 1.012 459 T CB 0.697 69.523 68.868 -0.070 0.000 0.936 459 T HN 0.292 nan 8.240 nan 0.000 0.457 460 L N 2.412 123.420 121.223 -0.358 0.000 2.329 460 L HA 0.661 5.001 4.340 0.000 0.000 0.279 460 L C 1.152 177.772 176.870 -0.418 0.000 1.014 460 L CA -0.296 54.313 54.840 -0.384 0.000 0.814 460 L CB 1.489 43.342 42.059 -0.343 0.000 1.257 460 L HN 0.788 nan 8.230 nan 0.000 0.424 461 G N 0.195 108.775 108.800 -0.367 0.000 2.722 461 G HA2 -0.042 3.918 3.960 0.000 0.000 0.201 461 G HA3 -0.042 3.918 3.960 0.000 0.000 0.201 461 G C -0.219 174.694 174.900 0.022 0.000 1.926 461 G CA -0.003 44.957 45.100 -0.233 0.000 0.872 461 G HN 0.570 nan 8.290 nan 0.000 0.581 462 D N 1.865 122.410 120.400 0.241 0.000 2.435 462 D HA 0.461 5.101 4.640 0.000 0.000 0.230 462 D C 0.053 176.459 176.300 0.177 0.000 1.215 462 D CA -0.199 53.977 54.000 0.294 0.000 0.947 462 D CB 0.383 41.355 40.800 0.287 0.000 1.048 462 D HN 0.287 nan 8.370 nan 0.000 0.512 463 A N 5.234 128.089 122.820 0.059 0.000 2.289 463 A HA 0.527 4.847 4.320 0.000 0.000 0.298 463 A C -0.212 177.355 177.584 -0.028 0.000 1.208 463 A CA -0.476 51.511 52.037 -0.083 0.000 0.845 463 A CB 0.497 19.428 19.000 -0.114 0.000 1.125 463 A HN 0.750 nan 8.150 nan 0.000 0.517 464 H N -0.490 118.567 119.070 -0.021 0.000 3.016 464 H HA 0.677 5.233 4.556 0.000 0.000 0.362 464 H C -2.050 173.256 175.328 -0.036 0.000 1.233 464 H CA -0.993 55.014 56.048 -0.067 0.000 1.124 464 H CB 1.198 30.871 29.762 -0.148 0.000 1.850 464 H HN 0.326 nan 8.280 nan 0.000 0.549 465 V N 2.645 122.614 119.914 0.091 0.000 2.444 465 V HA 0.146 4.266 4.120 0.000 0.000 0.294 465 V C -0.619 175.535 176.094 0.099 0.000 1.022 465 V CA -0.726 61.656 62.300 0.135 0.000 0.850 465 V CB 0.810 32.684 31.823 0.085 0.000 0.992 465 V HN 0.609 nan 8.190 nan 0.000 0.426 466 Y N 2.840 123.251 120.300 0.186 0.000 2.578 466 Y HA -0.032 4.518 4.550 0.000 0.000 0.339 466 Y C 2.133 178.012 175.900 -0.035 0.000 1.231 466 Y CA 1.085 59.196 58.100 0.018 0.000 1.461 466 Y CB 0.914 39.293 38.460 -0.136 0.000 1.323 466 Y HN 0.873 nan 8.280 nan 0.000 0.590 467 S N 0.961 116.705 115.700 0.073 0.000 2.381 467 S HA -0.339 4.132 4.470 0.000 0.000 0.230 467 S C 1.426 176.044 174.600 0.031 0.000 1.052 467 S CA 1.823 60.043 58.200 0.034 0.000 1.068 467 S CB -0.543 62.676 63.200 0.030 0.000 0.918 467 S HN 0.880 nan 8.310 nan 0.000 0.448 468 N N 1.018 119.705 118.700 -0.021 0.000 2.461 468 N HA -0.071 4.669 4.740 0.000 0.000 0.188 468 N C 0.835 176.365 175.510 0.033 0.000 1.134 468 N CA 0.820 53.847 53.050 -0.039 0.000 0.878 468 N CB -0.639 37.792 38.487 -0.092 0.000 0.972 468 N HN 0.510 nan 8.380 nan 0.000 0.456 469 H N -0.174 118.961 119.070 0.108 0.000 2.592 469 H HA 0.267 4.823 4.556 0.000 0.000 0.265 469 H C 1.940 177.309 175.328 0.069 0.000 0.955 469 H CA -0.179 55.927 56.048 0.096 0.000 1.175 469 H CB 0.225 30.070 29.762 0.139 0.000 1.433 469 H HN -0.009 nan 8.280 nan 0.000 0.537 470 V N 1.199 121.210 119.914 0.162 0.000 2.252 470 V HA -0.284 3.837 4.120 0.000 0.000 0.249 470 V C 2.525 178.661 176.094 0.071 0.000 1.056 470 V CA 2.407 64.763 62.300 0.093 0.000 1.022 470 V CB -0.292 31.564 31.823 0.055 0.000 0.641 470 V HN 0.457 nan 8.190 nan 0.000 0.445 471 E N 0.226 120.466 120.200 0.068 0.000 2.047 471 E HA -0.181 4.169 4.350 0.000 0.000 0.191 471 E C -0.060 176.571 176.600 0.052 0.000 0.987 471 E CA 1.467 57.896 56.400 0.050 0.000 0.799 471 E CB -0.872 28.854 29.700 0.043 0.000 0.752 471 E HN 0.491 nan 8.360 nan 0.000 0.449 472 P HA -0.148 nan 4.420 nan 0.000 0.213 472 P C 1.457 178.787 177.300 0.049 0.000 1.170 472 P CA 1.398 64.536 63.100 0.064 0.000 0.902 472 P CB -0.186 31.568 31.700 0.091 0.000 0.789 473 C N -0.793 118.544 119.300 0.062 0.000 2.403 473 C HA -0.146 4.314 4.460 0.000 0.000 0.277 473 C C 2.643 177.646 174.990 0.020 0.000 1.248 473 C CA 1.051 60.095 59.018 0.043 0.000 1.762 473 C CB -2.106 25.663 27.740 0.048 0.000 2.014 473 C HN 0.410 nan 8.230 nan 0.000 0.486 474 N N 0.399 119.111 118.700 0.020 0.000 2.188 474 N HA -0.130 4.610 4.740 0.000 0.000 0.184 474 N C 1.573 177.082 175.510 -0.002 0.000 1.018 474 N CA 0.982 54.035 53.050 0.005 0.000 0.858 474 N CB -0.093 38.399 38.487 0.008 0.000 0.989 474 N HN 0.515 nan 8.380 nan 0.000 0.426 475 E N 0.803 121.005 120.200 0.004 0.000 2.208 475 E HA -0.151 4.199 4.350 0.000 0.000 0.193 475 E C 1.688 178.273 176.600 -0.025 0.000 0.988 475 E CA 0.452 56.847 56.400 -0.008 0.000 0.828 475 E CB -0.225 29.476 29.700 0.001 0.000 0.763 475 E HN 0.549 nan 8.360 nan 0.000 0.478 476 Q N 0.392 120.184 119.800 -0.012 0.000 2.224 476 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 476 Q C 2.122 178.101 176.000 -0.034 0.000 0.970 476 Q CA 0.426 56.217 55.803 -0.020 0.000 0.865 476 Q CB 0.042 28.799 28.738 0.033 0.000 0.922 476 Q HN 0.259 nan 8.270 nan 0.000 0.445 477 L N 0.291 121.500 121.223 -0.023 0.000 2.353 477 L HA -0.165 4.175 4.340 0.000 0.000 0.220 477 L C 1.939 178.783 176.870 -0.043 0.000 1.133 477 L CA 0.981 55.806 54.840 -0.026 0.000 0.798 477 L CB -0.104 41.940 42.059 -0.025 0.000 0.922 477 L HN 0.104 nan 8.230 nan 0.000 0.445 478 K N -0.210 120.153 120.400 -0.061 0.000 2.296 478 K HA 0.006 4.326 4.320 0.000 0.000 0.200 478 K C 0.520 177.049 176.600 -0.117 0.000 1.048 478 K CA 0.301 56.546 56.287 -0.070 0.000 0.966 478 K CB 0.110 32.573 32.500 -0.061 0.000 0.754 478 K HN 0.222 nan 8.250 nan 0.000 0.466 479 R N 1.312 121.696 120.500 -0.193 0.000 2.298 479 R HA 0.155 4.495 4.340 0.000 0.000 0.310 479 R C -0.671 175.513 176.300 -0.193 0.000 1.068 479 R CA -0.317 55.557 56.100 -0.376 0.000 0.957 479 R CB 1.170 31.047 30.300 -0.705 0.000 1.003 479 R HN -0.135 nan 8.270 nan 0.000 0.454 480 V N 6.828 126.684 119.914 -0.096 0.000 2.427 480 V HA 0.126 4.246 4.120 0.000 0.000 0.268 480 V C -1.878 174.297 176.094 0.136 0.000 1.046 480 V CA -1.836 60.484 62.300 0.032 0.000 0.970 480 V CB 0.824 32.686 31.823 0.064 0.000 1.001 480 V HN 0.643 nan 8.190 nan 0.000 0.476 481 P HA 0.117 nan 4.420 nan 0.000 0.264 481 P C -0.065 177.267 177.300 0.054 0.000 1.183 481 P CA 0.293 63.451 63.100 0.098 0.000 0.763 481 P CB 0.545 32.246 31.700 0.003 0.000 0.807 482 R N 1.636 122.167 120.500 0.051 0.000 2.608 482 R HA 0.677 5.017 4.340 0.000 0.000 0.255 482 R C 0.151 176.358 176.300 -0.154 0.000 1.086 482 R CA -0.972 55.104 56.100 -0.041 0.000 1.125 482 R CB 0.650 30.915 30.300 -0.059 0.000 1.193 482 R HN 0.467 nan 8.270 nan 0.000 0.553 483 A N 1.197 123.935 122.820 -0.137 0.000 2.498 483 A HA 0.165 4.485 4.320 0.000 0.000 0.239 483 A C -0.533 177.008 177.584 -0.073 0.000 1.068 483 A CA 0.042 51.980 52.037 -0.164 0.000 0.766 483 A CB -0.073 18.880 19.000 -0.077 0.000 1.003 483 A HN 0.392 nan 8.150 nan 0.000 0.497 484 F N 2.702 122.610 119.950 -0.070 0.000 2.444 484 F HA 0.315 4.842 4.527 0.000 0.000 0.331 484 F C -1.097 174.577 175.800 -0.210 0.000 1.167 484 F CA -1.764 56.165 58.000 -0.119 0.000 1.262 484 F CB 0.013 38.905 39.000 -0.181 0.000 1.196 484 F HN 0.419 nan 8.300 nan 0.000 0.583 485 P HA 0.131 nan 4.420 nan 0.000 0.293 485 P C -1.458 175.606 177.300 -0.394 0.000 1.298 485 P CA 0.085 63.133 63.100 -0.085 0.000 0.757 485 P CB 0.674 32.292 31.700 -0.137 0.000 1.262 486 Y N -2.214 118.027 120.300 -0.097 0.000 2.576 486 Y HA 0.517 5.067 4.550 0.000 0.000 0.346 486 Y C -0.010 175.772 175.900 -0.197 0.000 1.018 486 Y CA -1.029 57.011 58.100 -0.100 0.000 1.050 486 Y CB 1.629 40.075 38.460 -0.023 0.000 1.280 486 Y HN 0.073 nan 8.280 nan 0.000 0.474 487 L N 2.357 123.571 121.223 -0.016 0.000 2.313 487 L HA 0.820 5.160 4.340 0.000 0.000 0.283 487 L C -1.419 175.463 176.870 0.019 0.000 1.013 487 L CA -0.596 54.172 54.840 -0.120 0.000 0.816 487 L CB 1.291 43.249 42.059 -0.167 0.000 1.236 487 L HN 0.463 nan 8.230 nan 0.000 0.419 488 V N 5.350 125.230 119.914 -0.056 0.000 2.709 488 V HA 0.456 4.576 4.120 0.000 0.000 0.308 488 V C -0.870 175.203 176.094 -0.034 0.000 1.062 488 V CA -0.450 61.883 62.300 0.055 0.000 0.901 488 V CB 1.878 33.726 31.823 0.043 0.000 1.003 488 V HN 0.495 nan 8.190 nan 0.000 0.425 489 F N 4.309 124.291 119.950 0.053 0.000 2.391 489 F HA 0.496 5.023 4.527 0.000 0.000 0.359 489 F C 1.422 177.266 175.800 0.073 0.000 1.122 489 F CA -0.454 57.595 58.000 0.082 0.000 1.120 489 F CB 1.311 40.373 39.000 0.102 0.000 1.142 489 F HN 0.422 nan 8.300 nan 0.000 0.483 490 R N 1.805 122.402 120.500 0.161 0.000 2.119 490 R HA 0.055 4.395 4.340 0.000 0.000 0.222 490 R C 0.202 176.581 176.300 0.131 0.000 1.088 490 R CA 0.722 56.891 56.100 0.114 0.000 0.984 490 R CB 0.105 30.443 30.300 0.063 0.000 0.884 490 R HN 0.625 nan 8.270 nan 0.000 0.447 491 R N -0.338 120.273 120.500 0.185 0.000 2.781 491 R HA 0.361 4.701 4.340 0.000 0.000 0.269 491 R C -1.144 175.295 176.300 0.231 0.000 1.025 491 R CA -0.980 55.212 56.100 0.153 0.000 0.914 491 R CB 1.264 31.611 30.300 0.079 0.000 1.236 491 R HN -0.278 nan 8.270 nan 0.000 0.465 492 E N 0.805 121.077 120.200 0.119 0.000 2.316 492 E HA 0.556 4.906 4.350 0.000 0.000 0.258 492 E C -0.526 175.971 176.600 -0.172 0.000 0.952 492 E CA -1.099 55.354 56.400 0.088 0.000 0.818 492 E CB 1.370 31.120 29.700 0.083 0.000 1.260 492 E HN 0.419 nan 8.360 nan 0.000 0.416 493 R N 0.395 120.671 120.500 -0.373 0.000 2.867 493 R HA 0.253 4.594 4.340 0.000 0.000 0.268 493 R C 0.808 176.966 176.300 -0.237 0.000 1.014 493 R CA -0.612 55.242 56.100 -0.409 0.000 0.946 493 R CB 1.188 31.030 30.300 -0.764 0.000 1.208 493 R HN 0.643 nan 8.270 nan 0.000 0.477 494 E N 0.401 120.464 120.200 -0.228 0.000 2.152 494 E HA 0.002 4.352 4.350 0.000 0.000 0.192 494 E C -0.509 175.690 176.600 -0.669 0.000 0.983 494 E CA 1.137 57.276 56.400 -0.434 0.000 0.818 494 E CB 0.291 29.710 29.700 -0.468 0.000 0.758 494 E HN 0.266 nan 8.360 nan 0.000 0.467 495 F N -0.500 119.440 119.950 -0.016 0.000 2.551 495 F HA 0.185 4.712 4.527 0.000 0.000 0.316 495 F C 0.572 176.447 175.800 0.124 0.000 1.089 495 F CA -0.919 57.108 58.000 0.044 0.000 0.915 495 F CB 1.359 40.380 39.000 0.036 0.000 1.186 495 F HN -0.161 nan 8.300 nan 0.000 0.456 496 L N 1.709 123.155 121.223 0.371 0.000 2.043 496 L HA -0.167 4.173 4.340 0.000 0.000 0.212 496 L C 1.815 178.920 176.870 0.393 0.000 1.075 496 L CA 2.141 57.221 54.840 0.399 0.000 0.752 496 L CB -0.537 41.648 42.059 0.210 0.000 0.891 496 L HN 0.661 nan 8.230 nan 0.000 0.432 497 E N -0.388 119.979 120.200 0.277 0.000 2.338 497 E HA -0.152 4.198 4.350 0.000 0.000 0.197 497 E C 1.514 178.224 176.600 0.184 0.000 1.007 497 E CA 1.001 57.519 56.400 0.196 0.000 0.849 497 E CB -0.221 29.553 29.700 0.124 0.000 0.774 497 E HN 0.540 nan 8.360 nan 0.000 0.506 498 D N -0.760 119.754 120.400 0.189 0.000 2.355 498 D HA -0.051 4.589 4.640 0.000 0.000 0.218 498 D C -0.279 176.044 176.300 0.039 0.000 1.004 498 D CA 0.232 54.286 54.000 0.090 0.000 0.880 498 D CB -0.077 40.761 40.800 0.063 0.000 0.911 498 D HN 0.211 nan 8.370 nan 0.000 0.528 499 Y N 1.667 122.035 120.300 0.114 0.000 2.597 499 Y HA 0.059 4.609 4.550 0.000 0.000 0.336 499 Y C 1.134 177.082 175.900 0.081 0.000 1.216 499 Y CA 0.531 58.701 58.100 0.116 0.000 1.463 499 Y CB 0.524 39.076 38.460 0.153 0.000 1.303 499 Y HN -0.199 nan 8.280 nan 0.000 0.576 500 E N 1.224 121.549 120.200 0.209 0.000 2.299 500 E HA 0.090 4.440 4.350 0.000 0.000 0.265 500 E C 0.560 177.215 176.600 0.092 0.000 0.911 500 E CA -0.818 55.648 56.400 0.110 0.000 0.789 500 E CB 1.504 31.240 29.700 0.059 0.000 1.246 500 E HN 0.610 nan 8.360 nan 0.000 0.427 501 E N 1.714 121.923 120.200 0.015 0.000 2.160 501 E HA -0.155 4.195 4.350 0.000 0.000 0.195 501 E C 1.485 178.093 176.600 0.014 0.000 0.991 501 E CA 1.476 57.857 56.400 -0.032 0.000 0.810 501 E CB -0.166 29.470 29.700 -0.107 0.000 0.742 501 E HN 0.789 nan 8.360 nan 0.000 0.466 502 G N 0.319 109.134 108.800 0.025 0.000 2.679 502 G HA2 -0.158 3.802 3.960 0.000 0.000 0.212 502 G HA3 -0.158 3.802 3.960 0.000 0.000 0.212 502 G C 0.953 175.880 174.900 0.046 0.000 1.137 502 G CA 0.354 45.474 45.100 0.032 0.000 0.787 502 G HN 0.181 nan 8.290 nan 0.000 0.534 503 D N 0.224 120.670 120.400 0.076 0.000 2.317 503 D HA 0.066 4.706 4.640 0.000 0.000 0.211 503 D C 1.506 177.838 176.300 0.054 0.000 0.966 503 D CA 0.515 54.593 54.000 0.129 0.000 0.876 503 D CB 0.137 41.106 40.800 0.282 0.000 0.927 503 D HN 0.518 nan 8.370 nan 0.000 0.519 504 M N -1.025 118.530 119.600 -0.075 0.000 2.619 504 M HA 0.690 5.170 4.480 0.000 0.000 0.297 504 M C -1.263 174.965 176.300 -0.120 0.000 1.229 504 M CA -0.882 54.246 55.300 -0.286 0.000 0.860 504 M CB 3.260 35.436 32.600 -0.706 0.000 1.741 504 M HN -0.368 nan 8.290 nan 0.000 0.462 505 E N 0.982 121.087 120.200 -0.158 0.000 2.275 505 E HA 0.564 4.914 4.350 0.000 0.000 0.270 505 E C -1.965 174.507 176.600 -0.213 0.000 0.882 505 E CA -0.698 55.638 56.400 -0.107 0.000 0.758 505 E CB 2.608 32.278 29.700 -0.049 0.000 1.195 505 E HN 0.632 nan 8.360 nan 0.000 0.419 506 V N 6.096 125.821 119.914 -0.316 0.000 2.408 506 V HA 0.323 4.443 4.120 0.000 0.000 0.267 506 V C 0.345 176.334 176.094 -0.176 0.000 1.047 506 V CA -0.250 61.788 62.300 -0.436 0.000 0.937 506 V CB 0.013 31.342 31.823 -0.823 0.000 0.999 506 V HN 0.593 nan 8.190 nan 0.000 0.472 507 I N 0.947 121.467 120.570 -0.082 0.000 2.648 507 I HA 0.624 4.795 4.170 0.000 0.000 0.304 507 I C 0.046 176.224 176.117 0.102 0.000 1.009 507 I CA -0.762 60.553 61.300 0.026 0.000 1.114 507 I CB 1.753 39.777 38.000 0.041 0.000 1.293 507 I HN 0.580 nan 8.210 nan 0.000 0.449 508 D N 1.822 122.290 120.400 0.113 0.000 2.708 508 D HA -0.276 4.364 4.640 0.000 0.000 0.236 508 D C -0.973 175.439 176.300 0.186 0.000 1.146 508 D CA 0.923 55.007 54.000 0.140 0.000 0.662 508 D CB -1.113 39.797 40.800 0.183 0.000 1.059 508 D HN 0.620 nan 8.370 nan 0.000 0.428 509 Y N 0.873 121.170 120.300 -0.005 0.000 2.404 509 Y HA 0.446 4.996 4.550 0.000 0.000 0.344 509 Y C -0.108 175.789 175.900 -0.006 0.000 0.970 509 Y CA -1.465 56.623 58.100 -0.019 0.000 1.180 509 Y CB 0.830 39.254 38.460 -0.060 0.000 1.138 509 Y HN 0.128 nan 8.280 nan 0.000 0.510 510 A N 9.456 132.193 122.820 -0.138 0.000 3.105 510 A HA 0.448 4.768 4.320 0.000 0.000 0.336 510 A C -2.733 174.650 177.584 -0.336 0.000 1.042 510 A CA -1.359 50.545 52.037 -0.223 0.000 0.851 510 A CB -0.409 18.532 19.000 -0.099 0.000 1.068 510 A HN 0.531 nan 8.150 nan 0.000 0.477 511 P HA 0.222 nan 4.420 nan 0.000 0.274 511 P C -0.645 176.528 177.300 -0.213 0.000 1.246 511 P CA -0.098 62.793 63.100 -0.348 0.000 0.795 511 P CB 0.639 32.061 31.700 -0.464 0.000 1.006 512 Y N 0.323 120.585 120.300 -0.063 0.000 2.379 512 Y HA 0.175 4.725 4.550 0.000 0.000 0.337 512 Y C -1.228 174.659 175.900 -0.021 0.000 1.238 512 Y CA -1.129 56.958 58.100 -0.022 0.000 1.405 512 Y CB -0.973 37.491 38.460 0.007 0.000 1.310 512 Y HN 0.329 nan 8.280 nan 0.000 0.569 513 P HA 0.098 nan 4.420 nan 0.000 0.272 513 P C -2.547 174.808 177.300 0.091 0.000 1.240 513 P CA -1.137 62.018 63.100 0.092 0.000 0.791 513 P CB -0.189 31.561 31.700 0.082 0.000 0.978 514 P HA -0.104 nan 4.420 nan 0.000 0.261 514 P C -0.586 176.744 177.300 0.049 0.000 1.165 514 P CA 0.310 63.441 63.100 0.051 0.000 0.759 514 P CB -0.017 31.705 31.700 0.036 0.000 0.772 515 I N 0.000 120.596 120.570 0.044 0.000 2.984 515 I HA 0.000 4.170 4.170 0.000 0.000 0.288 515 I CA 0.000 61.320 61.300 0.034 0.000 1.566 515 I CB 0.000 38.018 38.000 0.030 0.000 1.214 515 I HN 0.000 nan 8.210 nan 0.000 0.494