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 2i4o_1_B DATA FIRST_RESID -2 DATA SEQUENCE GSHMRLSRFF LPILKENPKE AEIVSHRLML RAGMLRQEAA GIYAWLPLGH DATA SEQUENCE RVLKKIEQIV REEQNRAGAI ELLMPTLQLA DLWRESGRYD AYGPEMLRIA DATA SEQUENCE DRHKRELLYG PTNEEMITEI FRAYIKSYKS LPLNLYHIQW KFRDEQRPRF DATA SEQUENCE GVMRGREFLM KDAYSFDVDE AGARKSYNKM FVAYLRTFAR MGLKAIPMRA DATA SEQUENCE ETGPIGGDLS HEFIVLAETG ESGVYIDRDV LNLPVPDENV DYDGDLTPII DATA SEQUENCE KQWTSVYAAT EDVHEPARYE SEVPEANRLN TRGIEVGQIF YFGTKYSDSM DATA SEQUENCE KANVTGPDGT DAPIHGGSYG VGVSRLLGAI IEACHDDNGI IWPEAVAPFR DATA SEQUENCE VTILNLKQGD AATDAACDQL YRELSAKGVD VLYDDTDQRA GAKFATADLI DATA SEQUENCE GIPWQIHVGP RGLAEGKVEL KRRSDGAREN LALADVVARL T 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -2 G C 0.000 174.989 174.900 0.148 0.000 0.946 -2 G CA 0.000 45.133 45.100 0.056 0.000 0.502 -1 S N 2.301 118.087 115.700 0.142 0.000 2.562 -1 S HA 0.586 5.054 4.470 -0.003 0.000 0.281 -1 S C 0.279 175.053 174.600 0.289 0.000 1.333 -1 S CA -0.071 58.230 58.200 0.168 0.000 1.052 -1 S CB 0.272 63.496 63.200 0.041 0.000 0.884 -1 S HN 1.168 nan 8.310 nan 0.000 0.506 0 H N 1.759 120.923 119.070 0.157 0.000 2.996 0 H HA 0.753 5.307 4.556 -0.003 0.000 0.368 0 H C -1.374 174.108 175.328 0.256 0.000 1.185 0 H CA -1.145 55.029 56.048 0.209 0.000 1.160 0 H CB 1.149 30.902 29.762 -0.014 0.000 1.820 0 H HN 0.644 nan 8.280 nan 0.000 0.547 1 M N 1.537 121.305 119.600 0.280 0.000 2.465 1 M HA 0.426 4.904 4.480 -0.003 0.000 0.284 1 M C -1.650 174.618 176.300 -0.054 0.000 1.212 1 M CA -0.194 55.115 55.300 0.014 0.000 0.910 1 M CB 2.676 35.079 32.600 -0.329 0.000 1.725 1 M HN 0.706 nan 8.290 nan 0.000 0.477 2 R N 2.916 123.346 120.500 -0.118 0.000 2.295 2 R HA 0.366 4.704 4.340 -0.003 0.000 0.324 2 R C 0.607 176.806 176.300 -0.168 0.000 0.968 2 R CA -0.798 55.147 56.100 -0.259 0.000 0.837 2 R CB 1.115 31.252 30.300 -0.271 0.000 1.133 2 R HN 0.736 nan 8.270 nan 0.000 0.450 3 L N 2.988 124.097 121.223 -0.190 0.000 2.089 3 L HA -0.262 4.076 4.340 -0.003 0.000 0.213 3 L C 2.069 178.965 176.870 0.043 0.000 1.079 3 L CA 2.337 57.166 54.840 -0.018 0.000 0.758 3 L CB -0.647 41.381 42.059 -0.051 0.000 0.891 3 L HN 0.756 nan 8.230 nan 0.000 0.433 4 S N -1.477 114.184 115.700 -0.064 0.000 2.474 4 S HA -0.116 4.352 4.470 -0.003 0.000 0.235 4 S C 1.749 176.370 174.600 0.035 0.000 0.997 4 S CA 0.524 58.706 58.200 -0.029 0.000 0.949 4 S CB -0.425 62.719 63.200 -0.094 0.000 0.766 4 S HN 0.541 nan 8.310 nan 0.000 0.517 5 R N -0.348 120.190 120.500 0.063 0.000 2.552 5 R HA 0.414 4.752 4.340 -0.003 0.000 0.314 5 R C -0.966 175.491 176.300 0.262 0.000 1.041 5 R CA -0.200 55.970 56.100 0.116 0.000 1.076 5 R CB 0.125 30.470 30.300 0.075 0.000 1.290 5 R HN 0.392 nan 8.270 nan 0.000 0.563 6 F N -0.196 119.798 119.950 0.073 0.000 2.654 6 F HA 0.444 4.969 4.527 -0.003 0.000 0.334 6 F C -1.350 174.577 175.800 0.211 0.000 1.078 6 F CA -2.450 55.631 58.000 0.135 0.000 0.986 6 F CB 1.482 40.549 39.000 0.112 0.000 1.362 6 F HN -0.166 nan 8.300 nan 0.000 0.498 7 F N 4.608 124.297 119.950 -0.436 0.000 2.577 7 F HA 0.626 5.149 4.527 -0.006 0.000 0.344 7 F C -1.971 173.536 175.800 -0.489 0.000 1.145 7 F CA -0.853 56.945 58.000 -0.338 0.000 0.996 7 F CB 1.143 40.006 39.000 -0.227 0.000 1.248 7 F HN 0.227 nan 8.300 nan 0.000 0.447 8 L N 9.602 130.451 121.223 -0.622 0.000 2.492 8 L HA 0.526 4.865 4.340 -0.003 0.000 0.259 8 L C -2.656 173.980 176.870 -0.390 0.000 1.229 8 L CA -1.402 53.164 54.840 -0.456 0.000 0.903 8 L CB 1.051 43.041 42.059 -0.116 0.000 1.114 8 L HN 0.331 nan 8.230 nan 0.000 0.494 9 P HA 0.214 nan 4.420 nan 0.000 0.266 9 P C -0.253 176.937 177.300 -0.183 0.000 1.586 9 P CA -0.239 62.647 63.100 -0.356 0.000 1.088 9 P CB 0.317 31.759 31.700 -0.431 0.000 1.584 10 I N 4.095 124.597 120.570 -0.112 0.000 2.556 10 I HA 0.111 4.279 4.170 -0.003 0.000 0.284 10 I C 1.019 177.108 176.117 -0.047 0.000 1.114 10 I CA -0.352 60.914 61.300 -0.056 0.000 1.418 10 I CB 0.308 38.292 38.000 -0.026 0.000 1.394 10 I HN 0.203 nan 8.210 nan 0.000 0.552 11 L N 7.330 128.531 121.223 -0.036 0.000 2.289 11 L HA 0.290 4.628 4.340 -0.003 0.000 0.285 11 L C 1.467 178.323 176.870 -0.023 0.000 1.049 11 L CA -0.878 53.943 54.840 -0.031 0.000 0.804 11 L CB 1.173 43.211 42.059 -0.034 0.000 1.195 11 L HN 0.559 nan 8.230 nan 0.000 0.428 12 K N 2.111 122.499 120.400 -0.020 0.000 2.007 12 K HA 0.002 4.320 4.320 -0.003 0.000 0.206 12 K C 0.401 176.992 176.600 -0.015 0.000 1.047 12 K CA 0.916 57.194 56.287 -0.015 0.000 0.937 12 K CB -0.269 32.224 32.500 -0.013 0.000 0.718 12 K HN 0.558 nan 8.250 nan 0.000 0.438 13 E N 1.945 122.134 120.200 -0.019 0.000 2.280 13 E HA 0.196 4.544 4.350 -0.003 0.000 0.264 13 E C -0.382 176.200 176.600 -0.030 0.000 1.064 13 E CA -0.816 55.571 56.400 -0.021 0.000 0.900 13 E CB 0.387 30.075 29.700 -0.020 0.000 1.123 13 E HN 0.041 nan 8.360 nan 0.000 0.418 14 N N 2.834 121.515 118.700 -0.032 0.000 2.452 14 N HA 0.149 4.887 4.740 -0.003 0.000 0.266 14 N C -2.158 173.320 175.510 -0.053 0.000 1.175 14 N CA -0.841 52.182 53.050 -0.045 0.000 0.945 14 N CB 0.276 38.739 38.487 -0.041 0.000 1.063 14 N HN 0.233 nan 8.380 nan 0.000 0.472 15 P HA 0.187 nan 4.420 nan 0.000 0.276 15 P C 0.241 177.488 177.300 -0.088 0.000 1.243 15 P CA -0.226 62.826 63.100 -0.081 0.000 0.768 15 P CB 1.189 32.827 31.700 -0.103 0.000 0.856 16 K N 1.916 122.280 120.400 -0.060 0.000 2.211 16 K HA -0.126 4.192 4.320 -0.003 0.000 0.203 16 K C 1.790 178.360 176.600 -0.050 0.000 1.050 16 K CA 1.039 57.298 56.287 -0.047 0.000 0.945 16 K CB 0.090 32.572 32.500 -0.031 0.000 0.732 16 K HN 0.571 nan 8.250 nan 0.000 0.451 17 E N 1.178 121.341 120.200 -0.061 0.000 2.268 17 E HA -0.111 4.237 4.350 -0.003 0.000 0.195 17 E C 0.134 176.684 176.600 -0.084 0.000 0.995 17 E CA 0.616 56.986 56.400 -0.049 0.000 0.836 17 E CB -0.104 29.582 29.700 -0.024 0.000 0.763 17 E HN 0.119 nan 8.360 nan 0.000 0.491 18 A N 1.652 124.345 122.820 -0.212 0.000 2.347 18 A HA 0.167 4.486 4.320 -0.003 0.000 0.287 18 A C 0.518 178.078 177.584 -0.040 0.000 1.199 18 A CA -0.404 51.452 52.037 -0.301 0.000 0.851 18 A CB 0.212 18.907 19.000 -0.508 0.000 1.118 18 A HN 0.196 nan 8.150 nan 0.000 0.525 19 E N 1.901 122.176 120.200 0.125 0.000 2.447 19 E HA 0.144 4.492 4.350 -0.003 0.000 0.195 19 E C 0.443 177.139 176.600 0.161 0.000 1.028 19 E CA 0.429 56.928 56.400 0.164 0.000 0.876 19 E CB 0.032 29.892 29.700 0.267 0.000 0.885 19 E HN 0.871 nan 8.360 nan 0.000 0.500 20 I N -4.387 116.276 120.570 0.154 0.000 3.074 20 I HA 0.260 4.428 4.170 -0.003 0.000 0.310 20 I C 1.177 177.285 176.117 -0.015 0.000 1.153 20 I CA -0.995 60.333 61.300 0.046 0.000 0.993 20 I CB 1.477 39.473 38.000 -0.007 0.000 1.237 20 I HN -0.346 nan 8.210 nan 0.000 0.443 21 V N 1.547 121.391 119.914 -0.118 0.000 2.220 21 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 21 V C 2.728 178.710 176.094 -0.187 0.000 1.049 21 V CA 2.729 64.890 62.300 -0.232 0.000 1.003 21 V CB -1.632 29.860 31.823 -0.553 0.000 0.634 21 V HN 1.030 nan 8.190 nan 0.000 0.444 22 S N -0.181 115.420 115.700 -0.166 0.000 2.380 22 S HA -0.402 4.066 4.470 -0.003 0.000 0.229 22 S C 2.010 176.622 174.600 0.022 0.000 1.043 22 S CA 2.388 60.536 58.200 -0.086 0.000 1.038 22 S CB -1.119 62.047 63.200 -0.056 0.000 0.872 22 S HN 0.824 nan 8.310 nan 0.000 0.456 23 H N 1.420 120.452 119.070 -0.063 0.000 2.299 23 H HA 0.027 4.581 4.556 -0.002 0.000 0.302 23 H C 2.706 178.007 175.328 -0.045 0.000 1.078 23 H CA 1.197 57.219 56.048 -0.043 0.000 1.323 23 H CB -0.084 29.686 29.762 0.013 0.000 1.381 23 H HN 0.371 nan 8.280 nan 0.000 0.498 24 R N 0.390 120.859 120.500 -0.052 0.000 2.096 24 R HA -0.151 4.187 4.340 -0.003 0.000 0.240 24 R C 2.491 178.746 176.300 -0.075 0.000 1.139 24 R CA 1.764 57.791 56.100 -0.122 0.000 0.952 24 R CB -0.148 30.092 30.300 -0.100 0.000 0.854 24 R HN 0.363 nan 8.270 nan 0.000 0.436 25 L N -0.307 120.878 121.223 -0.062 0.000 2.109 25 L HA -0.109 4.229 4.340 -0.003 0.000 0.207 25 L C 2.561 179.432 176.870 0.001 0.000 1.086 25 L CA 0.982 55.793 54.840 -0.049 0.000 0.760 25 L CB -0.238 41.764 42.059 -0.095 0.000 0.910 25 L HN 0.295 nan 8.230 nan 0.000 0.437 26 M N -0.518 119.099 119.600 0.028 0.000 2.159 26 M HA -0.211 4.267 4.480 -0.003 0.000 0.263 26 M C 2.243 178.567 176.300 0.040 0.000 1.063 26 M CA 1.747 57.089 55.300 0.070 0.000 1.110 26 M CB -0.285 32.358 32.600 0.072 0.000 1.374 26 M HN 0.240 nan 8.290 nan 0.000 0.411 27 L N -0.777 120.453 121.223 0.012 0.000 2.072 27 L HA -0.165 4.173 4.340 -0.003 0.000 0.205 27 L C 2.627 179.485 176.870 -0.019 0.000 1.079 27 L CA 1.248 56.082 54.840 -0.011 0.000 0.752 27 L CB -0.512 41.517 42.059 -0.050 0.000 0.906 27 L HN 0.231 nan 8.230 nan 0.000 0.436 28 R N -0.157 120.330 120.500 -0.022 0.000 2.148 28 R HA 0.002 4.341 4.340 -0.003 0.000 0.223 28 R C 1.933 178.234 176.300 0.000 0.000 1.088 28 R CA 0.990 57.078 56.100 -0.020 0.000 0.985 28 R CB -0.196 30.090 30.300 -0.024 0.000 0.880 28 R HN 0.276 nan 8.270 nan 0.000 0.451 29 A N 0.379 123.217 122.820 0.029 0.000 2.276 29 A HA 0.193 4.511 4.320 -0.003 0.000 0.212 29 A C 1.075 178.692 177.584 0.055 0.000 1.230 29 A CA 0.599 52.677 52.037 0.068 0.000 0.844 29 A CB -0.254 18.825 19.000 0.133 0.000 0.860 29 A HN 0.410 nan 8.150 nan 0.000 0.486 30 G N -0.728 108.071 108.800 -0.002 0.000 2.295 30 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.287 30 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.287 30 G C 0.561 175.452 174.900 -0.014 0.000 1.055 30 G CA 0.797 45.857 45.100 -0.066 0.000 0.922 30 G HN 0.466 nan 8.290 nan 0.000 0.503 31 M N -1.884 117.751 119.600 0.057 0.000 2.516 31 M HA 0.439 4.917 4.480 -0.003 0.000 0.259 31 M C 0.588 176.937 176.300 0.082 0.000 1.146 31 M CA 0.588 55.965 55.300 0.127 0.000 1.122 31 M CB 0.583 33.304 32.600 0.202 0.000 1.341 31 M HN 0.249 nan 8.290 nan 0.000 0.478 32 L N -0.271 120.951 121.223 -0.002 0.000 2.472 32 L HA 0.514 4.852 4.340 -0.003 0.000 0.260 32 L C -1.080 175.777 176.870 -0.022 0.000 0.963 32 L CA -0.365 54.413 54.840 -0.103 0.000 0.829 32 L CB 2.174 44.121 42.059 -0.187 0.000 1.348 32 L HN -0.004 nan 8.230 nan 0.000 0.408 33 R N 2.756 123.252 120.500 -0.006 0.000 2.532 33 R HA 0.445 4.783 4.340 -0.003 0.000 0.297 33 R C -1.212 175.140 176.300 0.086 0.000 0.984 33 R CA -0.577 55.552 56.100 0.048 0.000 0.884 33 R CB 1.649 31.971 30.300 0.037 0.000 1.182 33 R HN 0.768 nan 8.270 nan 0.000 0.442 34 Q N 2.976 122.832 119.800 0.094 0.000 2.296 34 Q HA 0.035 4.373 4.340 -0.003 0.000 0.262 34 Q C -0.169 175.751 176.000 -0.134 0.000 0.981 34 Q CA 0.158 55.906 55.803 -0.092 0.000 0.905 34 Q CB 1.096 29.789 28.738 -0.075 0.000 1.186 34 Q HN 0.642 nan 8.270 nan 0.000 0.399 35 E N 2.200 122.274 120.200 -0.210 0.000 2.290 35 E HA 0.220 4.569 4.350 -0.003 0.000 0.197 35 E C -0.348 176.170 176.600 -0.136 0.000 0.948 35 E CA 0.517 56.837 56.400 -0.133 0.000 0.895 35 E CB 0.979 30.623 29.700 -0.094 0.000 0.865 35 E HN 0.627 nan 8.360 nan 0.000 0.486 36 A N 0.624 123.326 122.820 -0.198 0.000 2.567 36 A HA 0.714 5.033 4.320 -0.003 0.000 0.289 36 A C -1.029 176.430 177.584 -0.208 0.000 1.177 36 A CA -0.201 51.749 52.037 -0.145 0.000 0.694 36 A CB 0.889 19.841 19.000 -0.080 0.000 1.292 36 A HN 0.042 nan 8.150 nan 0.000 0.425 37 A N -0.507 122.233 122.820 -0.132 0.000 2.546 37 A HA 0.464 4.782 4.320 -0.003 0.000 0.243 37 A C 1.588 179.071 177.584 -0.170 0.000 1.063 37 A CA 1.101 53.057 52.037 -0.134 0.000 0.757 37 A CB -1.085 17.874 19.000 -0.069 0.000 0.991 37 A HN 2.794 nan 8.150 nan 0.000 0.503 38 G N 1.254 109.923 108.800 -0.218 0.000 2.187 38 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.261 38 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.261 38 G C 0.019 174.801 174.900 -0.197 0.000 1.000 38 G CA 0.866 45.885 45.100 -0.135 0.000 0.718 38 G HN 1.007 nan 8.290 nan 0.000 0.519 39 I N -0.472 119.803 120.570 -0.492 0.000 2.500 39 I HA 0.494 4.662 4.170 -0.003 0.000 0.286 39 I C -0.673 175.139 176.117 -0.509 0.000 1.063 39 I CA -1.083 60.047 61.300 -0.283 0.000 1.062 39 I CB 1.502 39.444 38.000 -0.097 0.000 1.223 39 I HN 0.009 nan 8.210 nan 0.000 0.435 40 Y N 3.899 124.149 120.300 -0.084 0.000 2.524 40 Y HA 0.770 5.318 4.550 -0.004 0.000 0.344 40 Y C 0.313 176.047 175.900 -0.276 0.000 1.012 40 Y CA -0.945 57.012 58.100 -0.238 0.000 1.068 40 Y CB 2.022 40.205 38.460 -0.462 0.000 1.249 40 Y HN 0.554 nan 8.280 nan 0.000 0.468 41 A N 1.308 124.062 122.820 -0.111 0.000 2.312 41 A HA 0.637 4.955 4.320 -0.003 0.000 0.326 41 A C -1.864 175.595 177.584 -0.208 0.000 1.172 41 A CA -0.617 51.382 52.037 -0.063 0.000 0.821 41 A CB 0.305 19.314 19.000 0.015 0.000 1.166 41 A HN 0.778 nan 8.150 nan 0.000 0.493 42 W N 2.965 124.344 121.300 0.132 0.000 2.283 42 W HA 0.532 5.190 4.660 -0.002 0.000 0.317 42 W C -0.218 176.386 176.519 0.142 0.000 1.042 42 W CA -0.302 57.146 57.345 0.172 0.000 1.348 42 W CB 0.674 30.287 29.460 0.256 0.000 1.216 42 W HN 0.449 nan 8.180 nan 0.000 0.404 43 L N 5.450 126.830 121.223 0.263 0.000 2.466 43 L HA 0.226 4.564 4.340 -0.003 0.000 0.257 43 L C -0.948 176.061 176.870 0.231 0.000 1.189 43 L CA -1.762 53.212 54.840 0.223 0.000 0.813 43 L CB 0.410 42.542 42.059 0.121 0.000 1.118 43 L HN 0.131 nan 8.230 nan 0.000 0.471 44 P HA -0.267 nan 4.420 nan 0.000 0.218 44 P C 1.655 179.120 177.300 0.275 0.000 1.165 44 P CA 1.382 64.589 63.100 0.177 0.000 0.922 44 P CB 0.127 31.755 31.700 -0.120 0.000 0.794 45 L N -0.984 120.376 121.223 0.228 0.000 2.079 45 L HA -0.098 4.240 4.340 -0.003 0.000 0.210 45 L C 2.385 179.386 176.870 0.218 0.000 1.081 45 L CA 2.370 57.377 54.840 0.279 0.000 0.752 45 L CB -1.454 40.782 42.059 0.295 0.000 0.896 45 L HN -0.016 nan 8.230 nan 0.000 0.433 46 G N -2.067 106.895 108.800 0.269 0.000 2.459 46 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.217 46 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.217 46 G C 1.633 176.770 174.900 0.394 0.000 1.183 46 G CA 0.983 46.309 45.100 0.378 0.000 0.776 46 G HN 0.563 nan 8.290 nan 0.000 0.552 47 H N 1.173 120.414 119.070 0.285 0.000 2.352 47 H HA -0.075 4.479 4.556 -0.003 0.000 0.299 47 H C 2.889 178.238 175.328 0.035 0.000 1.097 47 H CA 1.543 57.689 56.048 0.164 0.000 1.311 47 H CB 0.147 30.012 29.762 0.172 0.000 1.377 47 H HN 0.302 nan 8.280 nan 0.000 0.504 48 R N -0.063 120.443 120.500 0.011 0.000 2.091 48 R HA -0.104 4.234 4.340 -0.003 0.000 0.238 48 R C 2.429 178.577 176.300 -0.253 0.000 1.136 48 R CA 1.529 57.535 56.100 -0.157 0.000 0.959 48 R CB -0.387 29.797 30.300 -0.193 0.000 0.856 48 R HN 0.190 nan 8.270 nan 0.000 0.437 49 V N 1.482 121.243 119.914 -0.255 0.000 2.488 49 V HA -0.163 3.955 4.120 -0.003 0.000 0.246 49 V C 2.251 178.193 176.094 -0.253 0.000 1.046 49 V CA 1.077 63.166 62.300 -0.352 0.000 1.053 49 V CB -0.502 30.993 31.823 -0.547 0.000 0.679 49 V HN 0.161 nan 8.190 nan 0.000 0.458 50 L N 0.331 121.426 121.223 -0.214 0.000 1.989 50 L HA -0.154 4.184 4.340 -0.003 0.000 0.211 50 L C 2.510 179.192 176.870 -0.313 0.000 1.071 50 L CA 2.014 56.685 54.840 -0.281 0.000 0.749 50 L CB -0.625 41.191 42.059 -0.404 0.000 0.890 50 L HN 0.103 nan 8.230 nan 0.000 0.431 51 K N 0.017 120.188 120.400 -0.381 0.000 2.103 51 K HA -0.152 4.166 4.320 -0.003 0.000 0.207 51 K C 2.065 178.534 176.600 -0.219 0.000 1.048 51 K CA 1.194 57.294 56.287 -0.312 0.000 0.930 51 K CB -0.461 31.830 32.500 -0.348 0.000 0.716 51 K HN 0.363 nan 8.250 nan 0.000 0.444 52 K N 0.739 121.009 120.400 -0.217 0.000 2.026 52 K HA -0.061 4.257 4.320 -0.003 0.000 0.208 52 K C 2.356 178.866 176.600 -0.150 0.000 1.048 52 K CA 1.045 57.227 56.287 -0.174 0.000 0.929 52 K CB -0.437 31.946 32.500 -0.195 0.000 0.713 52 K HN 0.186 nan 8.250 nan 0.000 0.439 53 I N 1.258 121.732 120.570 -0.159 0.000 2.142 53 I HA -0.268 3.900 4.170 -0.003 0.000 0.240 53 I C 2.389 178.417 176.117 -0.148 0.000 1.078 53 I CA 1.239 62.460 61.300 -0.133 0.000 1.343 53 I CB -0.331 37.602 38.000 -0.111 0.000 1.046 53 I HN 0.236 nan 8.210 nan 0.000 0.405 54 E N 0.289 120.387 120.200 -0.169 0.000 2.068 54 E HA -0.377 3.971 4.350 -0.003 0.000 0.207 54 E C 2.099 178.626 176.600 -0.121 0.000 1.032 54 E CA 2.076 58.383 56.400 -0.155 0.000 0.839 54 E CB -0.190 29.412 29.700 -0.164 0.000 0.758 54 E HN 0.339 nan 8.360 nan 0.000 0.457 55 Q N 0.890 120.623 119.800 -0.113 0.000 1.985 55 Q HA -0.201 4.137 4.340 -0.003 0.000 0.207 55 Q C 2.058 178.001 176.000 -0.095 0.000 0.996 55 Q CA 1.809 57.559 55.803 -0.088 0.000 0.851 55 Q CB -0.603 28.084 28.738 -0.084 0.000 0.921 55 Q HN 0.368 nan 8.270 nan 0.000 0.418 56 I N -0.409 120.095 120.570 -0.109 0.000 2.147 56 I HA -0.381 3.788 4.170 -0.003 0.000 0.245 56 I C 2.171 178.181 176.117 -0.178 0.000 1.059 56 I CA 1.563 62.787 61.300 -0.127 0.000 1.320 56 I CB -0.653 37.273 38.000 -0.123 0.000 1.021 56 I HN 0.106 nan 8.210 nan 0.000 0.415 57 V N 0.680 120.473 119.914 -0.201 0.000 2.307 57 V HA -0.275 3.843 4.120 -0.003 0.000 0.245 57 V C 2.644 178.594 176.094 -0.239 0.000 1.045 57 V CA 2.195 64.332 62.300 -0.271 0.000 1.024 57 V CB -0.850 30.815 31.823 -0.264 0.000 0.651 57 V HN 0.442 nan 8.190 nan 0.000 0.449 58 R N 0.496 120.922 120.500 -0.123 0.000 2.080 58 R HA -0.236 4.102 4.340 -0.003 0.000 0.236 58 R C 2.269 178.530 176.300 -0.066 0.000 1.137 58 R CA 2.317 58.406 56.100 -0.018 0.000 0.943 58 R CB -0.358 29.974 30.300 0.053 0.000 0.846 58 R HN 0.629 nan 8.270 nan 0.000 0.431 59 E N -0.219 119.932 120.200 -0.082 0.000 2.118 59 E HA -0.196 4.152 4.350 -0.003 0.000 0.195 59 E C 1.913 178.439 176.600 -0.124 0.000 0.992 59 E CA 1.232 57.584 56.400 -0.081 0.000 0.804 59 E CB 0.023 29.681 29.700 -0.070 0.000 0.741 59 E HN 0.406 nan 8.360 nan 0.000 0.458 60 E N 0.309 120.399 120.200 -0.183 0.000 2.230 60 E HA -0.077 4.271 4.350 -0.003 0.000 0.192 60 E C 2.059 178.479 176.600 -0.299 0.000 0.987 60 E CA 0.452 56.723 56.400 -0.215 0.000 0.841 60 E CB 0.051 29.609 29.700 -0.237 0.000 0.783 60 E HN 0.253 nan 8.360 nan 0.000 0.481 61 Q N 0.794 120.378 119.800 -0.360 0.000 2.046 61 Q HA -0.072 4.266 4.340 -0.003 0.000 0.200 61 Q C 1.757 177.571 176.000 -0.310 0.000 0.975 61 Q CA 0.944 56.459 55.803 -0.479 0.000 0.836 61 Q CB -0.411 27.750 28.738 -0.961 0.000 0.896 61 Q HN 0.246 nan 8.270 nan 0.000 0.428 62 N N 0.712 119.316 118.700 -0.161 0.000 2.223 62 N HA -0.127 4.611 4.740 -0.003 0.000 0.185 62 N C 1.683 177.115 175.510 -0.130 0.000 1.016 62 N CA 0.733 53.746 53.050 -0.061 0.000 0.863 62 N CB -0.305 38.187 38.487 0.008 0.000 0.983 62 N HN 0.216 nan 8.380 nan 0.000 0.429 63 R N 0.660 121.051 120.500 -0.182 0.000 2.096 63 R HA 0.043 4.381 4.340 -0.003 0.000 0.235 63 R C 1.466 177.465 176.300 -0.501 0.000 1.127 63 R CA 1.211 57.192 56.100 -0.197 0.000 0.968 63 R CB -0.094 30.149 30.300 -0.095 0.000 0.861 63 R HN 0.171 nan 8.270 nan 0.000 0.440 64 A N -0.750 121.606 122.820 -0.774 0.000 2.238 64 A HA 0.195 4.513 4.320 -0.003 0.000 0.208 64 A C 1.286 178.583 177.584 -0.478 0.000 1.177 64 A CA 0.846 52.221 52.037 -1.104 0.000 0.804 64 A CB -0.051 18.424 19.000 -0.875 0.000 0.823 64 A HN 0.563 nan 8.150 nan 0.000 0.482 65 G N -2.028 106.609 108.800 -0.271 0.000 2.194 65 G HA2 0.078 4.036 3.960 -0.003 0.000 0.236 65 G HA3 0.078 4.036 3.960 -0.003 0.000 0.236 65 G C 0.510 175.389 174.900 -0.035 0.000 0.987 65 G CA 0.199 45.235 45.100 -0.108 0.000 0.635 65 G HN 1.598 nan 8.290 nan 0.000 0.520 66 A N -0.074 122.715 122.820 -0.051 0.000 2.445 66 A HA 0.648 4.966 4.320 -0.003 0.000 0.242 66 A C 0.311 178.054 177.584 0.265 0.000 1.075 66 A CA 0.469 52.572 52.037 0.110 0.000 0.777 66 A CB 0.199 19.205 19.000 0.010 0.000 1.013 66 A HN 0.901 nan 8.150 nan 0.000 0.493 67 I N 1.231 121.967 120.570 0.276 0.000 2.378 67 I HA 0.256 4.424 4.170 -0.003 0.000 0.291 67 I C 0.352 176.430 176.117 -0.064 0.000 0.992 67 I CA -0.165 61.214 61.300 0.131 0.000 1.154 67 I CB 1.708 39.746 38.000 0.062 0.000 1.315 67 I HN 0.800 nan 8.210 nan 0.000 0.448 68 E N 6.613 126.620 120.200 -0.322 0.000 2.289 68 E HA 0.450 4.798 4.350 -0.003 0.000 0.278 68 E C -1.038 175.361 176.600 -0.336 0.000 1.032 68 E CA -0.537 55.405 56.400 -0.763 0.000 0.854 68 E CB 0.816 30.088 29.700 -0.713 0.000 1.046 68 E HN 0.497 nan 8.360 nan 0.000 0.409 69 L N 2.369 123.429 121.223 -0.272 0.000 2.225 69 L HA 0.739 5.077 4.340 -0.003 0.000 0.257 69 L C -1.413 175.442 176.870 -0.026 0.000 1.101 69 L CA -1.237 53.536 54.840 -0.112 0.000 1.073 69 L CB 0.149 42.170 42.059 -0.064 0.000 1.627 69 L HN 0.453 nan 8.230 nan 0.000 0.518 70 L N 0.342 121.589 121.223 0.039 0.000 2.516 70 L HA 0.657 4.996 4.340 -0.003 0.000 0.267 70 L C -1.240 175.735 176.870 0.175 0.000 0.957 70 L CA -0.246 54.691 54.840 0.162 0.000 0.860 70 L CB 1.801 43.916 42.059 0.094 0.000 1.265 70 L HN 0.654 nan 8.230 nan 0.000 0.403 71 M N 6.508 126.323 119.600 0.358 0.000 2.367 71 M HA 0.539 5.017 4.480 -0.003 0.000 0.339 71 M C -2.156 174.271 176.300 0.212 0.000 1.177 71 M CA -1.650 53.769 55.300 0.199 0.000 1.068 71 M CB 1.397 34.035 32.600 0.064 0.000 1.602 71 M HN 0.406 nan 8.290 nan 0.000 0.457 72 P HA 0.081 nan 4.420 nan 0.000 0.274 72 P C 0.248 177.574 177.300 0.045 0.000 1.246 72 P CA -0.135 63.001 63.100 0.059 0.000 0.795 72 P CB 0.335 32.046 31.700 0.019 0.000 1.006 73 T N -1.783 112.735 114.554 -0.061 0.000 2.985 73 T HA 0.067 4.415 4.350 -0.003 0.000 0.266 73 T C 0.966 175.476 174.700 -0.317 0.000 1.076 73 T CA 0.537 62.511 62.100 -0.211 0.000 1.135 73 T CB -0.425 68.144 68.868 -0.499 0.000 0.890 73 T HN 0.210 nan 8.240 nan 0.000 0.480 74 L N 1.965 123.047 121.223 -0.235 0.000 2.275 74 L HA 0.484 4.823 4.340 -0.003 0.000 0.288 74 L C -0.067 176.777 176.870 -0.043 0.000 1.046 74 L CA -0.597 54.145 54.840 -0.164 0.000 0.805 74 L CB 1.294 43.258 42.059 -0.158 0.000 1.193 74 L HN 0.233 nan 8.230 nan 0.000 0.426 75 Q N 3.155 122.952 119.800 -0.005 0.000 2.387 75 Q HA 0.581 4.920 4.340 -0.003 0.000 0.273 75 Q C -1.049 174.977 176.000 0.043 0.000 1.089 75 Q CA -0.946 54.903 55.803 0.077 0.000 0.824 75 Q CB 3.259 32.132 28.738 0.225 0.000 1.367 75 Q HN 0.506 nan 8.270 nan 0.000 0.443 76 L N 0.937 122.203 121.223 0.071 0.000 2.395 76 L HA 0.257 4.595 4.340 -0.003 0.000 0.269 76 L C 1.150 178.036 176.870 0.025 0.000 1.133 76 L CA -0.103 54.747 54.840 0.017 0.000 0.812 76 L CB 0.784 42.848 42.059 0.008 0.000 1.125 76 L HN 0.886 nan 8.230 nan 0.000 0.452 77 A N 1.217 123.942 122.820 -0.159 0.000 1.933 77 A HA -0.175 4.143 4.320 -0.003 0.000 0.218 77 A C 1.711 179.109 177.584 -0.309 0.000 1.175 77 A CA 1.429 53.183 52.037 -0.472 0.000 0.628 77 A CB -0.364 18.028 19.000 -1.014 0.000 0.814 77 A HN 0.881 nan 8.150 nan 0.000 0.444 78 D N -0.440 119.854 120.400 -0.178 0.000 2.158 78 D HA -0.159 4.479 4.640 -0.003 0.000 0.197 78 D C 1.727 178.027 176.300 -0.001 0.000 0.995 78 D CA 1.218 55.168 54.000 -0.083 0.000 0.846 78 D CB -0.320 40.447 40.800 -0.057 0.000 0.941 78 D HN 0.368 nan 8.370 nan 0.000 0.456 79 L N -0.975 120.280 121.223 0.053 0.000 2.131 79 L HA -0.099 4.239 4.340 -0.003 0.000 0.210 79 L C 1.654 178.536 176.870 0.020 0.000 1.092 79 L CA 1.431 56.297 54.840 0.043 0.000 0.759 79 L CB -0.320 41.783 42.059 0.073 0.000 0.903 79 L HN 0.069 nan 8.230 nan 0.000 0.435 80 W N -0.549 120.731 121.300 -0.034 0.000 2.630 80 W HA 0.108 4.766 4.660 -0.003 0.000 0.271 80 W C 2.536 179.107 176.519 0.087 0.000 1.244 80 W CA 0.240 57.615 57.345 0.050 0.000 1.353 80 W CB -0.094 29.433 29.460 0.113 0.000 1.080 80 W HN -0.077 nan 8.180 nan 0.000 0.594 81 R N 0.590 121.223 120.500 0.221 0.000 2.127 81 R HA -0.161 4.177 4.340 -0.003 0.000 0.238 81 R C 1.653 178.008 176.300 0.091 0.000 1.134 81 R CA 1.512 57.699 56.100 0.146 0.000 0.975 81 R CB -0.459 29.873 30.300 0.053 0.000 0.865 81 R HN 0.349 nan 8.270 nan 0.000 0.447 82 E N 0.399 120.631 120.200 0.053 0.000 2.118 82 E HA -0.162 4.186 4.350 -0.003 0.000 0.195 82 E C 1.984 178.596 176.600 0.020 0.000 0.992 82 E CA 1.783 58.197 56.400 0.023 0.000 0.804 82 E CB 0.028 29.727 29.700 -0.001 0.000 0.741 82 E HN 0.371 nan 8.360 nan 0.000 0.458 83 S N -1.623 114.091 115.700 0.023 0.000 2.501 83 S HA 0.183 4.651 4.470 -0.003 0.000 0.220 83 S C 1.620 176.234 174.600 0.024 0.000 0.997 83 S CA 0.522 58.726 58.200 0.007 0.000 0.919 83 S CB 0.901 64.108 63.200 0.012 0.000 0.778 83 S HN 0.396 nan 8.310 nan 0.000 0.523 84 G N 2.139 110.994 108.800 0.091 0.000 2.313 84 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.215 84 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.215 84 G C 1.049 176.067 174.900 0.196 0.000 1.023 84 G CA 0.067 45.233 45.100 0.110 0.000 0.626 84 G HN 0.440 nan 8.290 nan 0.000 0.503 85 R N -0.485 120.174 120.500 0.265 0.000 2.280 85 R HA 0.080 4.418 4.340 -0.003 0.000 0.207 85 R C 1.971 178.610 176.300 0.565 0.000 1.043 85 R CA 1.004 57.356 56.100 0.421 0.000 1.006 85 R CB -0.277 30.332 30.300 0.514 0.000 0.885 85 R HN 0.533 nan 8.270 nan 0.000 0.467 86 Y N 2.094 122.624 120.300 0.385 0.000 2.165 86 Y HA -0.248 4.300 4.550 -0.003 0.000 0.286 86 Y C 1.545 177.544 175.900 0.164 0.000 1.155 86 Y CA 1.600 59.854 58.100 0.258 0.000 1.164 86 Y CB 0.041 38.618 38.460 0.195 0.000 0.978 86 Y HN 0.002 nan 8.280 nan 0.000 0.513 87 D N -1.351 119.125 120.400 0.127 0.000 2.355 87 D HA 0.143 4.781 4.640 -0.003 0.000 0.206 87 D C 1.925 178.263 176.300 0.063 0.000 1.010 87 D CA 0.872 54.880 54.000 0.013 0.000 0.875 87 D CB 0.062 40.890 40.800 0.047 0.000 0.966 87 D HN 0.394 nan 8.370 nan 0.000 0.512 88 A N -0.056 122.844 122.820 0.134 0.000 2.081 88 A HA -0.069 4.249 4.320 -0.003 0.000 0.214 88 A C 1.887 179.549 177.584 0.129 0.000 1.158 88 A CA 0.240 52.344 52.037 0.111 0.000 0.724 88 A CB -0.493 18.572 19.000 0.109 0.000 0.826 88 A HN 0.154 nan 8.150 nan 0.000 0.463 89 Y N 0.562 120.923 120.300 0.102 0.000 2.097 89 Y HA 0.156 4.704 4.550 -0.003 0.000 0.282 89 Y C 1.451 177.378 175.900 0.046 0.000 1.152 89 Y CA 1.581 59.748 58.100 0.111 0.000 1.136 89 Y CB -0.224 38.330 38.460 0.158 0.000 0.975 89 Y HN 0.614 nan 8.280 nan 0.000 0.498 90 G N -1.788 107.098 108.800 0.144 0.000 2.498 90 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.651 90 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.651 90 G C -2.036 172.920 174.900 0.094 0.000 1.284 90 G CA -0.464 44.670 45.100 0.056 0.000 0.950 90 G HN 0.079 nan 8.290 nan 0.000 0.511 91 P HA -0.002 nan 4.420 nan 0.000 0.228 91 P C 1.129 178.492 177.300 0.104 0.000 1.151 91 P CA 1.421 64.553 63.100 0.054 0.000 0.770 91 P CB 0.032 31.752 31.700 0.033 0.000 0.786 92 E N -0.629 119.665 120.200 0.156 0.000 2.338 92 E HA -0.053 4.296 4.350 -0.003 0.000 0.197 92 E C 1.123 177.885 176.600 0.270 0.000 1.007 92 E CA 0.163 56.697 56.400 0.224 0.000 0.849 92 E CB -0.211 29.648 29.700 0.264 0.000 0.774 92 E HN 0.343 nan 8.360 nan 0.000 0.506 93 M N 2.031 121.761 119.600 0.216 0.000 2.227 93 M HA 0.076 4.554 4.480 -0.003 0.000 0.349 93 M C -0.675 175.642 176.300 0.028 0.000 1.443 93 M CA -0.282 55.038 55.300 0.034 0.000 1.110 93 M CB 0.460 32.980 32.600 -0.133 0.000 1.773 93 M HN -0.040 nan 8.290 nan 0.000 0.463 94 L N 7.006 128.253 121.223 0.039 0.000 2.261 94 L HA 0.397 4.735 4.340 -0.003 0.000 0.289 94 L C -0.626 176.198 176.870 -0.075 0.000 1.059 94 L CA 0.268 55.078 54.840 -0.050 0.000 0.816 94 L CB 0.452 42.356 42.059 -0.259 0.000 1.191 94 L HN 0.668 nan 8.230 nan 0.000 0.431 95 R N 5.220 125.682 120.500 -0.064 0.000 2.486 95 R HA 0.735 5.073 4.340 -0.003 0.000 0.286 95 R C -0.977 175.304 176.300 -0.031 0.000 0.999 95 R CA -0.467 55.614 56.100 -0.030 0.000 0.993 95 R CB 1.401 31.695 30.300 -0.010 0.000 1.084 95 R HN 0.613 nan 8.270 nan 0.000 0.487 96 I N 0.902 121.463 120.570 -0.015 0.000 2.686 96 I HA 0.460 4.628 4.170 -0.003 0.000 0.295 96 I C -0.727 175.384 176.117 -0.009 0.000 1.114 96 I CA -0.956 60.328 61.300 -0.025 0.000 1.038 96 I CB 2.370 40.347 38.000 -0.038 0.000 1.238 96 I HN 0.595 nan 8.210 nan 0.000 0.420 97 A N 3.719 126.531 122.820 -0.014 0.000 2.303 97 A HA 0.644 4.962 4.320 -0.003 0.000 0.320 97 A C -0.699 176.872 177.584 -0.022 0.000 1.192 97 A CA -0.621 51.411 52.037 -0.009 0.000 0.821 97 A CB 0.624 19.622 19.000 -0.004 0.000 1.188 97 A HN 0.762 nan 8.150 nan 0.000 0.492 98 D N 1.430 121.819 120.400 -0.017 0.000 2.447 98 D HA 0.076 4.714 4.640 -0.003 0.000 0.265 98 D C 1.268 177.526 176.300 -0.069 0.000 1.250 98 D CA -0.463 53.515 54.000 -0.036 0.000 1.046 98 D CB 0.339 41.130 40.800 -0.014 0.000 1.095 98 D HN 0.563 nan 8.370 nan 0.000 0.555 99 R N -1.147 119.260 120.500 -0.154 0.000 2.241 99 R HA -0.120 4.218 4.340 -0.003 0.000 0.224 99 R C 0.614 176.735 176.300 -0.298 0.000 1.101 99 R CA 0.998 56.944 56.100 -0.257 0.000 0.995 99 R CB -0.591 29.479 30.300 -0.383 0.000 0.870 99 R HN 0.450 nan 8.270 nan 0.000 0.463 100 H N 1.214 120.277 119.070 -0.012 0.000 2.542 100 H HA 0.248 4.802 4.556 -0.003 0.000 0.283 100 H C -0.030 175.292 175.328 -0.010 0.000 1.059 100 H CA -0.008 56.034 56.048 -0.011 0.000 1.162 100 H CB 0.513 30.268 29.762 -0.012 0.000 1.539 100 H HN 0.216 nan 8.280 nan 0.000 0.543 101 K N 0.330 120.766 120.400 0.060 0.000 3.274 101 K HA -0.175 4.143 4.320 -0.003 0.000 0.300 101 K C 0.015 176.638 176.600 0.038 0.000 1.230 101 K CA 0.374 56.683 56.287 0.037 0.000 0.884 101 K CB -0.758 31.762 32.500 0.034 0.000 1.242 101 K HN 0.061 nan 8.250 nan 0.000 0.467 102 R N 2.040 122.570 120.500 0.050 0.000 2.590 102 R HA 0.118 4.457 4.340 -0.003 0.000 0.274 102 R C 0.187 176.490 176.300 0.006 0.000 1.061 102 R CA 0.265 56.381 56.100 0.027 0.000 1.081 102 R CB 0.148 30.468 30.300 0.035 0.000 0.984 102 R HN 0.265 nan 8.270 nan 0.000 0.448 103 E N 2.801 122.993 120.200 -0.014 0.000 2.130 103 E HA 0.285 4.633 4.350 -0.003 0.000 0.284 103 E C -0.175 176.399 176.600 -0.044 0.000 1.018 103 E CA -0.153 56.234 56.400 -0.022 0.000 0.817 103 E CB 0.852 30.525 29.700 -0.045 0.000 1.078 103 E HN 0.259 nan 8.360 nan 0.000 0.396 104 L N 2.999 124.208 121.223 -0.023 0.000 2.235 104 L HA 0.677 5.015 4.340 -0.003 0.000 0.260 104 L C -0.885 175.965 176.870 -0.033 0.000 1.025 104 L CA -1.356 53.462 54.840 -0.036 0.000 0.836 104 L CB 1.084 43.121 42.059 -0.036 0.000 1.395 104 L HN 0.443 nan 8.230 nan 0.000 0.443 105 L N -1.828 119.357 121.223 -0.063 0.000 2.591 105 L HA 0.452 4.790 4.340 -0.003 0.000 0.257 105 L C -1.405 175.435 176.870 -0.050 0.000 0.935 105 L CA -0.568 54.222 54.840 -0.083 0.000 0.873 105 L CB 1.270 43.211 42.059 -0.196 0.000 1.397 105 L HN 0.381 nan 8.230 nan 0.000 0.414 106 Y N 1.605 121.832 120.300 -0.123 0.000 2.436 106 Y HA 0.558 5.106 4.550 -0.003 0.000 0.336 106 Y C 1.240 177.121 175.900 -0.032 0.000 1.049 106 Y CA -0.016 58.051 58.100 -0.056 0.000 1.294 106 Y CB 1.328 39.744 38.460 -0.074 0.000 1.179 106 Y HN 1.003 nan 8.280 nan 0.000 0.520 107 G N 7.903 116.845 108.800 0.237 0.000 2.254 107 G HA2 0.067 4.026 3.960 -0.003 0.000 0.253 107 G HA3 0.067 4.026 3.960 -0.003 0.000 0.253 107 G C -1.995 173.054 174.900 0.247 0.000 1.246 107 G CA -0.975 44.252 45.100 0.213 0.000 0.946 107 G HN 0.649 nan 8.290 nan 0.000 0.474 108 P HA 0.114 nan 4.420 nan 0.000 0.245 108 P C 0.532 177.990 177.300 0.263 0.000 1.203 108 P CA 0.570 63.767 63.100 0.162 0.000 0.792 108 P CB 0.918 32.632 31.700 0.023 0.000 0.997 109 T N -1.180 113.565 114.554 0.319 0.000 2.669 109 T HA 0.275 4.623 4.350 -0.003 0.000 0.305 109 T C -1.337 173.560 174.700 0.328 0.000 1.838 109 T CA -0.487 61.825 62.100 0.354 0.000 0.978 109 T CB -0.088 69.001 68.868 0.368 0.000 1.851 109 T HN -0.236 nan 8.240 nan 0.000 0.503 110 N N 0.497 119.334 118.700 0.228 0.000 2.377 110 N HA 0.273 5.011 4.740 -0.003 0.000 0.259 110 N C 0.679 175.860 175.510 -0.547 0.000 1.332 110 N CA -0.244 52.781 53.050 -0.043 0.000 0.877 110 N CB 0.855 39.369 38.487 0.045 0.000 1.299 110 N HN 0.497 nan 8.380 nan 0.000 0.501 111 E N 0.941 120.747 120.200 -0.656 0.000 2.049 111 E HA -0.207 4.141 4.350 -0.003 0.000 0.198 111 E C 1.242 177.251 176.600 -0.986 0.000 1.007 111 E CA 1.458 57.202 56.400 -1.094 0.000 0.809 111 E CB 0.077 28.836 29.700 -1.569 0.000 0.749 111 E HN 0.323 nan 8.360 nan 0.000 0.450 112 E N 0.003 119.676 120.200 -0.879 0.000 2.058 112 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 112 E C 1.987 178.366 176.600 -0.368 0.000 0.997 112 E CA 1.290 57.333 56.400 -0.595 0.000 0.801 112 E CB -0.201 29.043 29.700 -0.759 0.000 0.746 112 E HN 0.261 nan 8.360 nan 0.000 0.450 113 M N -0.313 119.091 119.600 -0.327 0.000 2.175 113 M HA -0.085 4.393 4.480 -0.003 0.000 0.264 113 M C 1.942 178.160 176.300 -0.137 0.000 1.063 113 M CA 1.077 56.280 55.300 -0.161 0.000 1.119 113 M CB 0.095 32.652 32.600 -0.072 0.000 1.377 113 M HN 0.173 nan 8.290 nan 0.000 0.415 114 I N 0.053 120.484 120.570 -0.232 0.000 2.353 114 I HA -0.199 3.969 4.170 -0.003 0.000 0.248 114 I C 1.936 178.127 176.117 0.124 0.000 1.119 114 I CA 1.626 62.870 61.300 -0.092 0.000 1.417 114 I CB -0.377 37.475 38.000 -0.246 0.000 1.078 114 I HN 0.252 nan 8.210 nan 0.000 0.421 115 T N 0.384 114.967 114.554 0.048 0.000 2.833 115 T HA -0.166 4.182 4.350 -0.003 0.000 0.269 115 T C 1.854 176.642 174.700 0.146 0.000 1.054 115 T CA 1.353 63.571 62.100 0.197 0.000 1.135 115 T CB -0.221 68.688 68.868 0.067 0.000 0.869 115 T HN 0.397 nan 8.240 nan 0.000 0.466 116 E N 0.948 121.166 120.200 0.030 0.000 2.107 116 E HA -0.043 4.305 4.350 -0.003 0.000 0.191 116 E C 2.147 178.741 176.600 -0.009 0.000 0.982 116 E CA 0.777 57.176 56.400 -0.001 0.000 0.809 116 E CB -0.170 29.506 29.700 -0.040 0.000 0.756 116 E HN 0.502 nan 8.360 nan 0.000 0.459 117 I N 0.273 120.862 120.570 0.033 0.000 2.252 117 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 117 I C 2.419 178.594 176.117 0.097 0.000 1.102 117 I CA 0.820 62.166 61.300 0.076 0.000 1.385 117 I CB -0.363 37.707 38.000 0.117 0.000 1.064 117 I HN 0.070 nan 8.210 nan 0.000 0.414 118 F N 2.692 122.587 119.950 -0.091 0.000 2.069 118 F HA -0.277 4.248 4.527 -0.003 0.000 0.298 118 F C 2.811 178.523 175.800 -0.147 0.000 1.113 118 F CA 1.904 59.773 58.000 -0.218 0.000 1.214 118 F CB -0.242 38.384 39.000 -0.623 0.000 0.978 118 F HN -0.048 nan 8.300 nan 0.000 0.474 119 R N 0.666 121.211 120.500 0.076 0.000 2.237 119 R HA 0.034 4.372 4.340 -0.003 0.000 0.219 119 R C 2.036 178.212 176.300 -0.208 0.000 1.080 119 R CA 1.032 57.125 56.100 -0.012 0.000 0.995 119 R CB -1.018 29.342 30.300 0.100 0.000 0.875 119 R HN 0.302 nan 8.270 nan 0.000 0.462 120 A N 0.487 123.093 122.820 -0.356 0.000 1.969 120 A HA -0.078 4.240 4.320 -0.003 0.000 0.218 120 A C 0.893 178.080 177.584 -0.661 0.000 1.169 120 A CA 0.830 52.499 52.037 -0.615 0.000 0.635 120 A CB -0.272 18.120 19.000 -1.014 0.000 0.810 120 A HN 0.524 nan 8.150 nan 0.000 0.445 121 Y N -1.916 118.245 120.300 -0.232 0.000 2.425 121 Y HA 0.403 4.951 4.550 -0.003 0.000 0.261 121 Y C 0.144 175.843 175.900 -0.335 0.000 1.084 121 Y CA -1.110 56.845 58.100 -0.242 0.000 1.248 121 Y CB 0.767 39.095 38.460 -0.220 0.000 1.270 121 Y HN -0.005 nan 8.280 nan 0.000 0.524 122 I N 1.395 121.705 120.570 -0.434 0.000 2.389 122 I HA 0.339 4.507 4.170 -0.003 0.000 0.288 122 I C 0.126 176.006 176.117 -0.394 0.000 0.999 122 I CA -0.487 60.468 61.300 -0.575 0.000 1.129 122 I CB 1.997 39.253 38.000 -1.241 0.000 1.288 122 I HN 0.025 nan 8.210 nan 0.000 0.444 123 K N 2.370 122.663 120.400 -0.179 0.000 2.529 123 K HA 0.182 4.500 4.320 -0.003 0.000 0.215 123 K C 0.357 176.968 176.600 0.018 0.000 1.286 123 K CA 0.147 56.399 56.287 -0.059 0.000 0.997 123 K CB 1.082 33.551 32.500 -0.051 0.000 1.063 123 K HN 0.538 nan 8.250 nan 0.000 0.590 124 S N 0.045 115.747 115.700 0.003 0.000 2.536 124 S HA 0.278 4.746 4.470 -0.003 0.000 0.298 124 S C 0.892 175.531 174.600 0.064 0.000 1.083 124 S CA -0.723 57.504 58.200 0.046 0.000 0.995 124 S CB 0.734 63.903 63.200 -0.052 0.000 1.058 124 S HN 0.273 nan 8.310 nan 0.000 0.488 125 Y N 3.340 123.687 120.300 0.079 0.000 2.403 125 Y HA 0.115 4.663 4.550 -0.003 0.000 0.291 125 Y C 1.553 177.504 175.900 0.084 0.000 1.143 125 Y CA 1.418 59.576 58.100 0.097 0.000 1.257 125 Y CB -0.401 38.106 38.460 0.080 0.000 0.984 125 Y HN 0.685 nan 8.280 nan 0.000 0.550 126 K N -0.094 119.848 120.400 -0.762 0.000 2.444 126 K HA 0.192 4.510 4.320 -0.003 0.000 0.193 126 K C 1.333 177.807 176.600 -0.210 0.000 1.024 126 K CA 0.721 56.670 56.287 -0.564 0.000 1.077 126 K CB 0.031 32.117 32.500 -0.690 0.000 0.833 126 K HN 0.171 nan 8.250 nan 0.000 0.517 127 S N 1.058 116.686 115.700 -0.120 0.000 2.489 127 S HA 0.121 4.589 4.470 -0.003 0.000 0.228 127 S C 0.719 175.357 174.600 0.064 0.000 0.995 127 S CA 0.259 58.443 58.200 -0.026 0.000 0.934 127 S CB -0.120 63.062 63.200 -0.030 0.000 0.771 127 S HN 0.214 nan 8.310 nan 0.000 0.522 128 L N 2.450 123.735 121.223 0.103 0.000 2.334 128 L HA 0.466 4.804 4.340 -0.003 0.000 0.272 128 L C -2.277 174.674 176.870 0.135 0.000 1.020 128 L CA -2.438 52.508 54.840 0.175 0.000 0.812 128 L CB 0.315 42.523 42.059 0.248 0.000 1.264 128 L HN -0.065 nan 8.230 nan 0.000 0.439 129 P HA 0.219 nan 4.420 nan 0.000 0.269 129 P C -1.110 176.298 177.300 0.180 0.000 1.209 129 P CA -0.262 62.938 63.100 0.167 0.000 0.776 129 P CB 1.523 33.300 31.700 0.128 0.000 0.876 130 L N 2.116 123.493 121.223 0.255 0.000 2.422 130 L HA 0.562 4.901 4.340 -0.003 0.000 0.264 130 L C -0.987 176.097 176.870 0.357 0.000 0.984 130 L CA -0.452 54.552 54.840 0.273 0.000 0.819 130 L CB 2.128 44.369 42.059 0.302 0.000 1.330 130 L HN 0.468 nan 8.230 nan 0.000 0.410 131 N N 3.951 122.827 118.700 0.292 0.000 2.480 131 N HA 0.657 5.395 4.740 -0.003 0.000 0.289 131 N C -1.956 173.748 175.510 0.324 0.000 1.073 131 N CA -0.515 52.725 53.050 0.317 0.000 0.885 131 N CB 1.158 39.749 38.487 0.174 0.000 1.421 131 N HN 0.585 nan 8.380 nan 0.000 0.503 132 L N 3.689 125.159 121.223 0.411 0.000 2.346 132 L HA 0.605 4.943 4.340 -0.003 0.000 0.276 132 L C -0.889 176.229 176.870 0.414 0.000 1.006 132 L CA -1.042 54.003 54.840 0.343 0.000 0.817 132 L CB 1.151 43.383 42.059 0.289 0.000 1.272 132 L HN 0.602 nan 8.230 nan 0.000 0.421 133 Y N 0.375 120.777 120.300 0.169 0.000 2.609 133 Y HA 0.811 5.359 4.550 -0.003 0.000 0.342 133 Y C -0.951 175.066 175.900 0.196 0.000 1.058 133 Y CA -1.068 57.134 58.100 0.170 0.000 1.055 133 Y CB 1.503 40.028 38.460 0.108 0.000 1.292 133 Y HN 0.632 nan 8.280 nan 0.000 0.476 134 H N 1.102 120.265 119.070 0.155 0.000 2.946 134 H HA 0.622 5.176 4.556 -0.003 0.000 0.365 134 H C -1.844 173.560 175.328 0.126 0.000 1.197 134 H CA -2.492 53.567 56.048 0.019 0.000 1.131 134 H CB 1.488 31.261 29.762 0.018 0.000 1.849 134 H HN 0.874 nan 8.280 nan 0.000 0.555 135 I N 2.109 122.696 120.570 0.029 0.000 2.371 135 I HA 0.319 4.487 4.170 -0.003 0.000 0.282 135 I C -0.487 175.428 176.117 -0.336 0.000 1.031 135 I CA -0.338 60.882 61.300 -0.134 0.000 1.180 135 I CB 1.016 38.968 38.000 -0.081 0.000 1.336 135 I HN 0.427 nan 8.210 nan 0.000 0.467 136 Q N 5.174 124.667 119.800 -0.511 0.000 2.416 136 Q HA 0.410 4.748 4.340 -0.003 0.000 0.281 136 Q C -1.934 173.840 176.000 -0.376 0.000 1.067 136 Q CA -0.559 54.963 55.803 -0.470 0.000 0.809 136 Q CB 1.738 30.060 28.738 -0.693 0.000 1.418 136 Q HN 0.388 nan 8.270 nan 0.000 0.411 137 W N 3.219 124.477 121.300 -0.071 0.000 2.253 137 W HA 0.353 5.011 4.660 -0.003 0.000 0.322 137 W C 0.228 176.753 176.519 0.011 0.000 1.342 137 W CA -0.153 57.186 57.345 -0.010 0.000 1.218 137 W CB 0.749 30.280 29.460 0.119 0.000 1.205 137 W HN 0.187 nan 8.180 nan 0.000 0.551 138 K N 3.209 123.565 120.400 -0.073 0.000 2.095 138 K HA 0.494 4.812 4.320 -0.003 0.000 0.252 138 K C -1.366 175.092 176.600 -0.236 0.000 0.977 138 K CA -1.101 55.013 56.287 -0.287 0.000 0.900 138 K CB 1.633 33.514 32.500 -1.031 0.000 1.060 138 K HN 0.398 nan 8.250 nan 0.000 0.449 139 F N 1.320 121.130 119.950 -0.232 0.000 2.499 139 F HA 0.348 4.872 4.527 -0.004 0.000 0.333 139 F C -0.462 175.343 175.800 0.007 0.000 1.138 139 F CA -0.661 57.180 58.000 -0.265 0.000 0.945 139 F CB 1.250 39.843 39.000 -0.678 0.000 1.181 139 F HN 0.281 nan 8.300 nan 0.000 0.435 140 R N 3.599 124.012 120.500 -0.145 0.000 2.409 140 R HA 0.175 4.513 4.340 -0.003 0.000 0.313 140 R C -0.951 175.236 176.300 -0.187 0.000 0.953 140 R CA -0.803 55.342 56.100 0.075 0.000 0.849 140 R CB 1.199 31.674 30.300 0.291 0.000 1.171 140 R HN 0.454 nan 8.270 nan 0.000 0.458 141 D N 2.650 123.121 120.400 0.119 0.000 2.885 141 D HA -0.016 4.622 4.640 -0.003 0.000 0.234 141 D C -0.387 175.955 176.300 0.070 0.000 1.129 141 D CA -0.060 54.047 54.000 0.177 0.000 0.991 141 D CB -0.134 40.871 40.800 0.342 0.000 1.137 141 D HN 0.329 nan 8.370 nan 0.000 0.459 142 E N 0.750 120.945 120.200 -0.008 0.000 2.765 142 E HA -0.156 4.192 4.350 -0.003 0.000 0.256 142 E C 1.195 177.793 176.600 -0.004 0.000 0.935 142 E CA 0.416 56.809 56.400 -0.011 0.000 0.954 142 E CB 0.533 30.204 29.700 -0.049 0.000 0.908 142 E HN 0.323 nan 8.360 nan 0.000 0.500 143 Q N 3.896 123.697 119.800 0.001 0.000 2.061 143 Q HA -0.155 4.183 4.340 -0.003 0.000 0.204 143 Q C -0.036 175.955 176.000 -0.015 0.000 0.984 143 Q CA 1.428 57.231 55.803 0.001 0.000 0.846 143 Q CB 0.262 29.000 28.738 -0.000 0.000 0.902 143 Q HN 0.377 nan 8.270 nan 0.000 0.421 144 R N 1.244 121.726 120.500 -0.030 0.000 2.363 144 R HA 0.372 4.710 4.340 -0.003 0.000 0.297 144 R C -2.498 173.757 176.300 -0.074 0.000 1.208 144 R CA -1.765 54.304 56.100 -0.052 0.000 1.121 144 R CB 1.529 31.793 30.300 -0.059 0.000 1.124 144 R HN 0.145 nan 8.270 nan 0.000 0.561 145 P HA 0.088 nan 4.420 nan 0.000 0.266 145 P C -0.629 176.597 177.300 -0.123 0.000 1.195 145 P CA -0.024 63.032 63.100 -0.074 0.000 0.768 145 P CB 0.726 32.391 31.700 -0.057 0.000 0.838 146 R N 1.888 122.297 120.500 -0.153 0.000 2.687 146 R HA 0.337 4.675 4.340 -0.003 0.000 0.265 146 R C -0.964 175.188 176.300 -0.247 0.000 1.048 146 R CA -0.631 55.251 56.100 -0.363 0.000 0.884 146 R CB 0.701 30.601 30.300 -0.667 0.000 1.258 146 R HN 0.305 nan 8.270 nan 0.000 0.469 147 F N 0.581 120.487 119.950 -0.073 0.000 2.965 147 F HA -0.233 4.292 4.527 -0.004 0.000 0.287 147 F C 0.889 176.440 175.800 -0.415 0.000 0.790 147 F CA 1.480 59.395 58.000 -0.142 0.000 1.279 147 F CB -2.080 36.874 39.000 -0.076 0.000 1.409 147 F HN 1.069 nan 8.300 nan 0.000 0.446 148 G N 0.166 108.592 108.800 -0.623 0.000 2.591 148 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.298 148 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.298 148 G C 0.977 175.620 174.900 -0.429 0.000 1.195 148 G CA 1.445 46.041 45.100 -0.841 0.000 0.989 148 G HN 1.593 nan 8.290 nan 0.000 0.551 149 V N -1.579 118.078 119.914 -0.429 0.000 2.913 149 V HA 0.177 4.295 4.120 -0.003 0.000 0.260 149 V C 2.665 178.746 176.094 -0.021 0.000 1.098 149 V CA 2.881 65.090 62.300 -0.153 0.000 1.121 149 V CB -0.436 31.377 31.823 -0.018 0.000 0.714 149 V HN 0.647 nan 8.190 nan 0.000 0.487 150 M N 0.708 120.284 119.600 -0.040 0.000 2.117 150 M HA 0.058 4.536 4.480 -0.003 0.000 0.262 150 M C 1.665 177.956 176.300 -0.015 0.000 1.065 150 M CA 1.711 57.006 55.300 -0.008 0.000 1.114 150 M CB -0.319 32.301 32.600 0.033 0.000 1.361 150 M HN 0.462 nan 8.290 nan 0.000 0.408 151 R N -0.046 120.460 120.500 0.011 0.000 2.718 151 R HA 0.445 4.783 4.340 -0.003 0.000 0.266 151 R C -0.628 175.668 176.300 -0.006 0.000 1.776 151 R CA -0.239 55.846 56.100 -0.025 0.000 1.567 151 R CB 0.126 30.440 30.300 0.025 0.000 1.336 151 R HN 0.341 nan 8.270 nan 0.000 0.619 152 G N 0.704 109.516 108.800 0.020 0.000 2.613 152 G HA2 0.289 4.247 3.960 -0.003 0.000 0.303 152 G HA3 0.289 4.247 3.960 -0.003 0.000 0.303 152 G C 0.103 175.030 174.900 0.045 0.000 1.312 152 G CA -0.542 44.637 45.100 0.132 0.000 1.036 152 G HN 0.424 nan 8.290 nan 0.000 0.513 153 R N -0.978 119.506 120.500 -0.026 0.000 2.084 153 R HA 0.149 4.487 4.340 -0.003 0.000 0.209 153 R C 0.575 176.647 176.300 -0.380 0.000 1.173 153 R CA 0.018 55.889 56.100 -0.381 0.000 1.053 153 R CB 0.108 30.025 30.300 -0.639 0.000 0.948 153 R HN 0.564 nan 8.270 nan 0.000 0.460 154 E N 1.542 121.677 120.200 -0.109 0.000 2.052 154 E HA 0.116 4.464 4.350 -0.003 0.000 0.283 154 E C -1.218 175.695 176.600 0.523 0.000 1.071 154 E CA -0.297 56.182 56.400 0.132 0.000 0.851 154 E CB 0.328 30.111 29.700 0.139 0.000 1.066 154 E HN 0.008 nan 8.360 nan 0.000 0.396 155 F N 2.394 122.597 119.950 0.421 0.000 2.603 155 F HA 0.551 5.076 4.527 -0.004 0.000 0.317 155 F C -1.647 174.283 175.800 0.216 0.000 1.066 155 F CA -1.596 56.678 58.000 0.458 0.000 0.941 155 F CB 0.708 39.840 39.000 0.220 0.000 1.291 155 F HN 0.157 nan 8.300 nan 0.000 0.472 156 L N 3.606 124.771 121.223 -0.096 0.000 2.275 156 L HA 0.557 4.895 4.340 -0.003 0.000 0.288 156 L C -0.800 175.974 176.870 -0.161 0.000 1.046 156 L CA -0.473 53.977 54.840 -0.650 0.000 0.805 156 L CB 1.255 42.625 42.059 -1.148 0.000 1.193 156 L HN 0.863 nan 8.230 nan 0.000 0.426 157 M N 4.912 124.401 119.600 -0.184 0.000 2.326 157 M HA 0.331 4.809 4.480 -0.003 0.000 0.306 157 M C -0.877 175.375 176.300 -0.079 0.000 1.054 157 M CA -0.891 54.404 55.300 -0.009 0.000 0.922 157 M CB 1.573 34.259 32.600 0.143 0.000 1.632 157 M HN 0.427 nan 8.290 nan 0.000 0.436 158 K N 4.627 124.999 120.400 -0.047 0.000 2.316 158 K HA 0.151 4.469 4.320 -0.003 0.000 0.289 158 K C -1.512 175.138 176.600 0.082 0.000 1.070 158 K CA 0.091 56.389 56.287 0.018 0.000 0.928 158 K CB 0.243 32.715 32.500 -0.047 0.000 1.039 158 K HN 0.694 nan 8.250 nan 0.000 0.480 159 D N 2.826 123.333 120.400 0.178 0.000 2.391 159 D HA 0.455 5.093 4.640 -0.003 0.000 0.245 159 D C -1.012 175.304 176.300 0.026 0.000 1.069 159 D CA -0.726 53.325 54.000 0.084 0.000 0.831 159 D CB 1.655 42.527 40.800 0.120 0.000 1.204 159 D HN 0.381 nan 8.370 nan 0.000 0.503 160 A N 2.237 124.960 122.820 -0.162 0.000 2.365 160 A HA 0.683 5.001 4.320 -0.003 0.000 0.318 160 A C -1.652 175.806 177.584 -0.209 0.000 1.091 160 A CA -0.837 51.204 52.037 0.007 0.000 0.763 160 A CB 1.041 20.120 19.000 0.132 0.000 1.248 160 A HN 0.529 nan 8.150 nan 0.000 0.442 161 Y N 0.916 121.400 120.300 0.307 0.000 2.373 161 Y HA 0.525 5.073 4.550 -0.003 0.000 0.336 161 Y C 0.543 176.534 175.900 0.152 0.000 0.979 161 Y CA -0.656 57.543 58.100 0.164 0.000 1.080 161 Y CB 2.356 40.839 38.460 0.038 0.000 1.190 161 Y HN 0.707 nan 8.280 nan 0.000 0.446 162 S N 2.251 118.074 115.700 0.204 0.000 2.525 162 S HA 0.794 5.262 4.470 -0.003 0.000 0.290 162 S C -1.164 173.333 174.600 -0.172 0.000 1.152 162 S CA -0.668 57.640 58.200 0.181 0.000 1.072 162 S CB 0.732 64.108 63.200 0.293 0.000 1.027 162 S HN 0.438 nan 8.310 nan 0.000 0.500 163 F N 0.943 120.923 119.950 0.050 0.000 2.507 163 F HA 0.569 5.094 4.527 -0.003 0.000 0.325 163 F C 0.451 176.286 175.800 0.057 0.000 1.116 163 F CA -0.657 57.301 58.000 -0.070 0.000 0.930 163 F CB 1.950 40.730 39.000 -0.367 0.000 1.146 163 F HN 0.572 nan 8.300 nan 0.000 0.447 164 D N 1.426 121.961 120.400 0.225 0.000 2.596 164 D HA 0.242 4.880 4.640 -0.003 0.000 0.234 164 D C 0.482 176.920 176.300 0.230 0.000 1.181 164 D CA -0.439 53.688 54.000 0.213 0.000 0.856 164 D CB 3.270 44.168 40.800 0.163 0.000 1.498 164 D HN 0.245 nan 8.370 nan 0.000 0.446 165 V N 0.524 120.558 119.914 0.200 0.000 2.515 165 V HA -0.134 3.984 4.120 -0.003 0.000 0.250 165 V C 0.376 176.549 176.094 0.131 0.000 1.058 165 V CA 1.781 64.194 62.300 0.189 0.000 1.064 165 V CB -0.524 31.394 31.823 0.159 0.000 0.675 165 V HN 0.634 nan 8.190 nan 0.000 0.461 166 D N -3.291 117.105 120.400 -0.007 0.000 2.692 166 D HA 0.088 4.727 4.640 -0.003 0.000 0.290 166 D C 0.646 176.689 176.300 -0.429 0.000 1.281 166 D CA -0.204 53.577 54.000 -0.365 0.000 0.804 166 D CB 0.917 41.589 40.800 -0.213 0.000 1.331 166 D HN 0.019 nan 8.370 nan 0.000 0.432 167 E N 0.230 120.037 120.200 -0.656 0.000 2.049 167 E HA -0.264 4.084 4.350 -0.003 0.000 0.198 167 E C 1.894 178.345 176.600 -0.249 0.000 1.007 167 E CA 1.928 58.118 56.400 -0.349 0.000 0.809 167 E CB -0.366 29.157 29.700 -0.294 0.000 0.749 167 E HN 0.487 nan 8.360 nan 0.000 0.450 168 A N 0.750 123.453 122.820 -0.195 0.000 1.927 168 A HA -0.203 4.115 4.320 -0.003 0.000 0.220 168 A C 2.461 179.996 177.584 -0.082 0.000 1.185 168 A CA 2.267 54.226 52.037 -0.129 0.000 0.639 168 A CB -1.489 17.455 19.000 -0.093 0.000 0.820 168 A HN 0.515 nan 8.150 nan 0.000 0.451 169 G N -1.088 107.682 108.800 -0.050 0.000 2.394 169 G HA2 0.096 4.054 3.960 -0.003 0.000 0.214 169 G HA3 0.096 4.054 3.960 -0.003 0.000 0.214 169 G C 1.756 176.676 174.900 0.034 0.000 1.176 169 G CA 1.255 46.360 45.100 0.009 0.000 0.786 169 G HN 0.881 nan 8.290 nan 0.000 0.533 170 A N 0.634 123.477 122.820 0.038 0.000 1.978 170 A HA -0.077 4.241 4.320 -0.003 0.000 0.220 170 A C 2.290 179.921 177.584 0.078 0.000 1.170 170 A CA 1.921 54.026 52.037 0.112 0.000 0.636 170 A CB -0.428 18.720 19.000 0.246 0.000 0.810 170 A HN 0.384 nan 8.150 nan 0.000 0.448 171 R N -0.148 120.317 120.500 -0.058 0.000 2.092 171 R HA -0.096 4.242 4.340 -0.003 0.000 0.231 171 R C 2.007 178.339 176.300 0.052 0.000 1.119 171 R CA 1.576 57.632 56.100 -0.073 0.000 0.970 171 R CB -0.208 29.985 30.300 -0.178 0.000 0.864 171 R HN 0.520 nan 8.270 nan 0.000 0.440 172 K N -0.272 120.150 120.400 0.037 0.000 2.057 172 K HA -0.071 4.247 4.320 -0.003 0.000 0.207 172 K C 2.159 178.805 176.600 0.077 0.000 1.049 172 K CA 1.683 58.001 56.287 0.053 0.000 0.931 172 K CB -0.064 32.460 32.500 0.040 0.000 0.714 172 K HN 0.074 nan 8.250 nan 0.000 0.440 173 S N 0.375 116.132 115.700 0.096 0.000 2.382 173 S HA -0.163 4.305 4.470 -0.003 0.000 0.228 173 S C 1.681 176.298 174.600 0.028 0.000 1.027 173 S CA 1.007 59.249 58.200 0.071 0.000 0.991 173 S CB -0.321 62.957 63.200 0.129 0.000 0.823 173 S HN 0.318 nan 8.310 nan 0.000 0.469 174 Y N 3.228 123.553 120.300 0.041 0.000 2.070 174 Y HA -0.220 4.328 4.550 -0.003 0.000 0.280 174 Y C 2.131 178.047 175.900 0.027 0.000 1.148 174 Y CA 1.878 60.036 58.100 0.096 0.000 1.125 174 Y CB -0.513 38.040 38.460 0.156 0.000 0.975 174 Y HN 0.216 nan 8.280 nan 0.000 0.492 175 N N 0.521 119.346 118.700 0.208 0.000 2.192 175 N HA -0.186 4.552 4.740 -0.003 0.000 0.188 175 N C 1.605 177.150 175.510 0.059 0.000 1.013 175 N CA 1.677 54.785 53.050 0.096 0.000 0.863 175 N CB -0.310 38.208 38.487 0.053 0.000 0.990 175 N HN 0.482 nan 8.380 nan 0.000 0.430 176 K N 0.032 120.447 120.400 0.024 0.000 2.057 176 K HA 0.029 4.347 4.320 -0.003 0.000 0.206 176 K C 1.982 178.544 176.600 -0.063 0.000 1.050 176 K CA 0.866 57.195 56.287 0.069 0.000 0.935 176 K CB -0.035 32.457 32.500 -0.014 0.000 0.715 176 K HN 0.138 nan 8.250 nan 0.000 0.439 177 M N -0.102 119.306 119.600 -0.321 0.000 2.123 177 M HA -0.100 4.378 4.480 -0.003 0.000 0.263 177 M C 2.087 178.104 176.300 -0.471 0.000 1.069 177 M CA 1.300 56.263 55.300 -0.563 0.000 1.133 177 M CB -0.824 31.114 32.600 -1.102 0.000 1.356 177 M HN 0.073 nan 8.290 nan 0.000 0.415 178 F N 1.239 120.911 119.950 -0.464 0.000 2.039 178 F HA -0.340 4.185 4.527 -0.003 0.000 0.296 178 F C 2.363 178.086 175.800 -0.128 0.000 1.119 178 F CA 2.226 60.093 58.000 -0.221 0.000 1.211 178 F CB -0.345 38.547 39.000 -0.180 0.000 0.956 178 F HN -0.142 nan 8.300 nan 0.000 0.496 179 V N 0.006 120.054 119.914 0.223 0.000 2.343 179 V HA -0.331 3.787 4.120 -0.003 0.000 0.247 179 V C 2.566 178.712 176.094 0.087 0.000 1.051 179 V CA 1.731 64.120 62.300 0.148 0.000 1.036 179 V CB -1.515 30.383 31.823 0.126 0.000 0.654 179 V HN 0.533 nan 8.190 nan 0.000 0.451 180 A N -0.908 121.960 122.820 0.081 0.000 1.908 180 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 180 A C 2.110 179.600 177.584 -0.158 0.000 1.181 180 A CA 2.015 54.030 52.037 -0.037 0.000 0.627 180 A CB -0.724 18.178 19.000 -0.163 0.000 0.818 180 A HN 0.538 nan 8.150 nan 0.000 0.445 181 Y N -0.047 119.926 120.300 -0.546 0.000 2.133 181 Y HA -0.093 4.456 4.550 -0.003 0.000 0.287 181 Y C 2.292 177.756 175.900 -0.727 0.000 1.134 181 Y CA 0.788 58.332 58.100 -0.927 0.000 1.133 181 Y CB -0.944 36.662 38.460 -1.423 0.000 0.987 181 Y HN 0.177 nan 8.280 nan 0.000 0.502 182 L N -0.411 120.660 121.223 -0.253 0.000 2.021 182 L HA -0.335 4.003 4.340 -0.003 0.000 0.215 182 L C 2.537 179.340 176.870 -0.110 0.000 1.074 182 L CA 1.736 56.493 54.840 -0.139 0.000 0.760 182 L CB -0.560 41.347 42.059 -0.254 0.000 0.889 182 L HN 0.182 nan 8.230 nan 0.000 0.433 183 R N -1.045 119.379 120.500 -0.126 0.000 2.115 183 R HA -0.092 4.246 4.340 -0.003 0.000 0.230 183 R C 2.278 178.469 176.300 -0.182 0.000 1.111 183 R CA 1.614 57.657 56.100 -0.095 0.000 0.976 183 R CB -0.470 29.803 30.300 -0.045 0.000 0.870 183 R HN 0.375 nan 8.270 nan 0.000 0.445 184 T N 0.944 115.262 114.554 -0.393 0.000 2.674 184 T HA -0.103 4.245 4.350 -0.003 0.000 0.265 184 T C 1.437 175.869 174.700 -0.447 0.000 1.039 184 T CA 1.417 63.181 62.100 -0.561 0.000 1.150 184 T CB -0.216 68.037 68.868 -1.026 0.000 0.864 184 T HN 0.061 nan 8.240 nan 0.000 0.427 185 F N 1.790 121.632 119.950 -0.180 0.000 2.113 185 F HA 0.173 4.698 4.527 -0.003 0.000 0.297 185 F C 2.711 178.486 175.800 -0.041 0.000 1.103 185 F CA 0.177 58.110 58.000 -0.110 0.000 1.248 185 F CB -1.490 37.451 39.000 -0.098 0.000 0.999 185 F HN 0.115 nan 8.300 nan 0.000 0.475 186 A N 0.594 123.492 122.820 0.131 0.000 1.903 186 A HA -0.279 4.039 4.320 -0.003 0.000 0.219 186 A C 2.323 179.946 177.584 0.066 0.000 1.191 186 A CA 2.141 54.238 52.037 0.099 0.000 0.638 186 A CB -0.953 18.096 19.000 0.082 0.000 0.823 186 A HN 0.353 nan 8.150 nan 0.000 0.451 187 R N -1.215 119.297 120.500 0.019 0.000 2.241 187 R HA -0.000 4.338 4.340 -0.003 0.000 0.224 187 R C 1.365 177.682 176.300 0.028 0.000 1.101 187 R CA 1.316 57.421 56.100 0.008 0.000 0.995 187 R CB -0.286 29.992 30.300 -0.037 0.000 0.870 187 R HN 0.600 nan 8.270 nan 0.000 0.463 188 M N -0.815 118.819 119.600 0.056 0.000 2.453 188 M HA 0.183 4.661 4.480 -0.003 0.000 0.239 188 M C 0.699 177.061 176.300 0.105 0.000 1.151 188 M CA 0.281 55.631 55.300 0.083 0.000 0.989 188 M CB 1.207 33.872 32.600 0.109 0.000 1.548 188 M HN 0.319 nan 8.290 nan 0.000 0.479 189 G N 1.643 110.499 108.800 0.093 0.000 2.143 189 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.248 189 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.248 189 G C -0.213 174.739 174.900 0.086 0.000 0.991 189 G CA -0.096 45.056 45.100 0.087 0.000 0.689 189 G HN 0.436 nan 8.290 nan 0.000 0.522 190 L N -0.575 120.710 121.223 0.104 0.000 2.346 190 L HA 0.527 4.865 4.340 -0.003 0.000 0.274 190 L C 0.436 177.374 176.870 0.112 0.000 1.007 190 L CA -0.973 53.922 54.840 0.092 0.000 0.818 190 L CB 1.877 43.984 42.059 0.080 0.000 1.284 190 L HN -0.046 nan 8.230 nan 0.000 0.424 191 K N 2.738 123.192 120.400 0.090 0.000 2.265 191 K HA 0.410 4.728 4.320 -0.003 0.000 0.242 191 K C -0.251 176.398 176.600 0.081 0.000 1.137 191 K CA -0.283 56.076 56.287 0.120 0.000 1.082 191 K CB 0.893 33.465 32.500 0.119 0.000 1.731 191 K HN 0.620 nan 8.250 nan 0.000 0.392 192 A N 4.421 127.283 122.820 0.069 0.000 2.415 192 A HA 0.237 4.555 4.320 -0.003 0.000 0.309 192 A C 0.100 177.759 177.584 0.125 0.000 1.356 192 A CA -0.592 51.431 52.037 -0.023 0.000 0.998 192 A CB -0.086 18.689 19.000 -0.375 0.000 1.145 192 A HN 0.472 nan 8.150 nan 0.000 0.545 193 I N 4.672 125.285 120.570 0.071 0.000 2.441 193 I HA 0.253 4.421 4.170 -0.003 0.000 0.287 193 I C -2.136 173.890 176.117 -0.153 0.000 1.049 193 I CA -2.631 58.718 61.300 0.083 0.000 1.381 193 I CB 0.877 38.949 38.000 0.119 0.000 1.409 193 I HN 0.370 nan 8.210 nan 0.000 0.523 194 P HA 0.312 nan 4.420 nan 0.000 0.287 194 P C -0.915 176.264 177.300 -0.203 0.000 1.294 194 P CA -0.317 62.266 63.100 -0.861 0.000 0.776 194 P CB 0.824 31.725 31.700 -1.332 0.000 0.889 195 M N 2.900 122.427 119.600 -0.121 0.000 2.508 195 M HA 0.430 4.908 4.480 -0.003 0.000 0.327 195 M C 0.706 177.023 176.300 0.029 0.000 1.160 195 M CA -0.919 54.392 55.300 0.017 0.000 0.980 195 M CB 2.244 34.841 32.600 -0.004 0.000 1.693 195 M HN 0.187 nan 8.290 nan 0.000 0.452 196 R N 1.098 121.579 120.500 -0.031 0.000 2.538 196 R HA 0.405 4.743 4.340 -0.003 0.000 0.282 196 R C -0.257 175.984 176.300 -0.099 0.000 1.009 196 R CA 0.090 56.077 56.100 -0.187 0.000 1.063 196 R CB 0.296 30.486 30.300 -0.182 0.000 0.945 196 R HN 0.808 nan 8.270 nan 0.000 0.414 197 A N 2.319 125.086 122.820 -0.088 0.000 2.437 197 A HA 0.292 4.610 4.320 -0.003 0.000 0.288 197 A C -0.840 176.781 177.584 0.062 0.000 1.201 197 A CA -0.804 51.245 52.037 0.021 0.000 0.795 197 A CB 0.990 20.038 19.000 0.080 0.000 1.359 197 A HN 0.698 nan 8.150 nan 0.000 0.435 198 E N 0.858 121.113 120.200 0.092 0.000 2.729 198 E HA 0.215 4.563 4.350 -0.003 0.000 0.246 198 E C 0.597 177.350 176.600 0.255 0.000 0.984 198 E CA 0.843 57.315 56.400 0.119 0.000 0.951 198 E CB 0.028 29.773 29.700 0.075 0.000 0.914 198 E HN 0.692 nan 8.360 nan 0.000 0.509 199 T N 1.384 116.082 114.554 0.239 0.000 2.849 199 T HA 0.654 5.002 4.350 -0.003 0.000 0.276 199 T C 0.838 175.758 174.700 0.367 0.000 0.971 199 T CA -0.554 61.749 62.100 0.340 0.000 0.949 199 T CB 1.500 70.444 68.868 0.126 0.000 1.093 199 T HN 0.424 nan 8.240 nan 0.000 0.545 200 G N -0.131 108.908 108.800 0.398 0.000 2.535 200 G HA2 0.464 4.422 3.960 -0.003 0.000 0.282 200 G HA3 0.464 4.422 3.960 -0.003 0.000 0.282 200 G C -1.499 173.492 174.900 0.151 0.000 1.350 200 G CA -1.388 43.900 45.100 0.313 0.000 1.039 200 G HN 0.562 nan 8.290 nan 0.000 0.509 201 P HA -0.101 nan 4.420 nan 0.000 0.216 201 P C 1.566 178.898 177.300 0.053 0.000 1.157 201 P CA 1.037 64.175 63.100 0.063 0.000 0.880 201 P CB 0.084 31.811 31.700 0.045 0.000 0.791 202 I N -2.025 118.578 120.570 0.056 0.000 3.550 202 I HA 0.027 4.195 4.170 -0.003 0.000 0.295 202 I C 1.705 177.848 176.117 0.043 0.000 1.291 202 I CA 0.428 61.756 61.300 0.047 0.000 1.298 202 I CB -1.302 36.731 38.000 0.055 0.000 1.026 202 I HN 0.069 nan 8.210 nan 0.000 0.491 203 G N 1.613 110.443 108.800 0.049 0.000 2.629 203 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.313 203 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.313 203 G C 0.681 175.587 174.900 0.010 0.000 1.217 203 G CA 0.187 45.308 45.100 0.034 0.000 0.994 203 G HN 1.025 nan 8.290 nan 0.000 0.549 204 G N -0.433 108.361 108.800 -0.011 0.000 2.553 204 G HA2 0.233 4.191 3.960 -0.003 0.000 0.242 204 G HA3 0.233 4.191 3.960 -0.003 0.000 0.242 204 G C 0.253 175.113 174.900 -0.066 0.000 1.277 204 G CA 1.242 46.313 45.100 -0.048 0.000 0.910 204 G HN 2.444 nan 8.290 nan 0.000 0.576 205 D N -0.824 119.509 120.400 -0.112 0.000 2.636 205 D HA 0.210 4.848 4.640 -0.003 0.000 0.270 205 D C 0.740 176.950 176.300 -0.150 0.000 1.430 205 D CA -0.152 53.784 54.000 -0.107 0.000 0.796 205 D CB -0.397 40.364 40.800 -0.066 0.000 1.117 205 D HN 0.514 nan 8.370 nan 0.000 0.480 206 L N 0.969 122.045 121.223 -0.245 0.000 2.701 206 L HA 0.392 4.730 4.340 -0.003 0.000 0.237 206 L C -0.174 176.656 176.870 -0.067 0.000 1.204 206 L CA -0.349 54.213 54.840 -0.464 0.000 1.109 206 L CB 0.521 42.081 42.059 -0.833 0.000 1.409 206 L HN -0.003 nan 8.230 nan 0.000 0.428 207 S N 0.162 115.959 115.700 0.162 0.000 2.649 207 S HA 0.579 5.047 4.470 -0.003 0.000 0.274 207 S C -1.229 173.435 174.600 0.107 0.000 1.176 207 S CA -0.484 57.913 58.200 0.329 0.000 0.988 207 S CB 0.746 64.146 63.200 0.333 0.000 1.071 207 S HN 0.521 nan 8.310 nan 0.000 0.478 208 H N 1.508 120.791 119.070 0.354 0.000 2.895 208 H HA 0.583 5.137 4.556 -0.003 0.000 0.373 208 H C -0.850 174.549 175.328 0.119 0.000 1.174 208 H CA -0.674 55.463 56.048 0.148 0.000 1.144 208 H CB 1.555 31.322 29.762 0.008 0.000 1.793 208 H HN 0.551 nan 8.280 nan 0.000 0.551 209 E N 1.382 121.649 120.200 0.111 0.000 2.222 209 E HA 0.310 4.658 4.350 -0.003 0.000 0.267 209 E C -1.071 175.507 176.600 -0.037 0.000 0.884 209 E CA -0.684 55.792 56.400 0.126 0.000 0.764 209 E CB 2.036 31.789 29.700 0.089 0.000 1.169 209 E HN 0.313 nan 8.360 nan 0.000 0.413 210 F N 3.071 123.043 119.950 0.037 0.000 2.391 210 F HA 0.393 4.918 4.527 -0.003 0.000 0.359 210 F C 0.197 175.893 175.800 -0.173 0.000 1.122 210 F CA -0.441 57.519 58.000 -0.067 0.000 1.120 210 F CB 0.672 39.662 39.000 -0.016 0.000 1.142 210 F HN 0.187 nan 8.300 nan 0.000 0.483 211 I N 4.549 125.093 120.570 -0.044 0.000 2.439 211 I HA 0.259 4.428 4.170 -0.003 0.000 0.285 211 I C -0.864 175.203 176.117 -0.082 0.000 1.021 211 I CA -0.916 60.343 61.300 -0.069 0.000 1.091 211 I CB 1.834 39.808 38.000 -0.042 0.000 1.242 211 I HN 0.149 nan 8.210 nan 0.000 0.439 212 V N 7.216 127.061 119.914 -0.115 0.000 2.427 212 V HA 0.188 4.306 4.120 -0.003 0.000 0.268 212 V C 0.592 176.651 176.094 -0.059 0.000 1.046 212 V CA -0.444 61.804 62.300 -0.086 0.000 0.970 212 V CB 0.977 32.737 31.823 -0.104 0.000 1.001 212 V HN 0.479 nan 8.190 nan 0.000 0.476 213 L N 4.841 126.042 121.223 -0.036 0.000 2.540 213 L HA 0.410 4.748 4.340 -0.003 0.000 0.276 213 L C 0.449 177.293 176.870 -0.044 0.000 1.212 213 L CA 0.473 55.291 54.840 -0.038 0.000 0.893 213 L CB 0.293 42.339 42.059 -0.021 0.000 1.138 213 L HN 0.839 nan 8.230 nan 0.000 0.491 214 A N 2.831 125.617 122.820 -0.057 0.000 2.508 214 A HA 0.202 4.520 4.320 -0.003 0.000 0.297 214 A C 0.523 178.061 177.584 -0.075 0.000 1.036 214 A CA -0.610 51.391 52.037 -0.061 0.000 0.957 214 A CB 0.696 19.655 19.000 -0.068 0.000 1.428 214 A HN 0.850 nan 8.150 nan 0.000 0.393 215 E N 1.118 121.278 120.200 -0.066 0.000 2.136 215 E HA -0.247 4.101 4.350 -0.003 0.000 0.208 215 E C 1.307 177.851 176.600 -0.092 0.000 1.035 215 E CA 2.228 58.586 56.400 -0.070 0.000 0.838 215 E CB -0.014 29.655 29.700 -0.052 0.000 0.748 215 E HN 0.890 nan 8.360 nan 0.000 0.459 216 T N -1.274 113.213 114.554 -0.111 0.000 3.419 216 T HA 0.417 4.765 4.350 -0.003 0.000 0.228 216 T C 0.059 174.617 174.700 -0.236 0.000 0.939 216 T CA -0.168 61.825 62.100 -0.179 0.000 0.992 216 T CB 0.411 69.160 68.868 -0.197 0.000 1.186 216 T HN 0.142 nan 8.240 nan 0.000 0.612 217 G N 0.011 108.706 108.800 -0.174 0.000 2.498 217 G HA2 0.496 4.454 3.960 -0.003 0.000 0.312 217 G HA3 0.496 4.454 3.960 -0.003 0.000 0.312 217 G C 0.269 175.095 174.900 -0.123 0.000 1.230 217 G CA -0.911 44.092 45.100 -0.162 0.000 0.968 217 G HN 0.338 nan 8.290 nan 0.000 0.481 218 E N -0.067 120.077 120.200 -0.094 0.000 2.385 218 E HA 0.030 4.378 4.350 -0.003 0.000 0.194 218 E C 0.464 177.046 176.600 -0.030 0.000 1.013 218 E CA 0.306 56.680 56.400 -0.044 0.000 0.866 218 E CB 0.339 30.034 29.700 -0.008 0.000 0.832 218 E HN 0.261 nan 8.360 nan 0.000 0.500 219 S N 1.195 116.870 115.700 -0.041 0.000 2.489 219 S HA 0.385 4.853 4.470 -0.003 0.000 0.277 219 S C 0.218 174.792 174.600 -0.043 0.000 1.230 219 S CA -0.657 57.526 58.200 -0.028 0.000 1.053 219 S CB 1.563 64.748 63.200 -0.026 0.000 0.955 219 S HN 0.226 nan 8.310 nan 0.000 0.488 220 G N 1.585 110.371 108.800 -0.024 0.000 2.353 220 G HA2 0.554 4.512 3.960 -0.003 0.000 0.284 220 G HA3 0.554 4.512 3.960 -0.003 0.000 0.284 220 G C -0.363 174.501 174.900 -0.060 0.000 1.172 220 G CA -0.558 44.505 45.100 -0.062 0.000 0.854 220 G HN 0.864 nan 8.290 nan 0.000 0.485 221 V N 0.796 120.567 119.914 -0.238 0.000 2.925 221 V HA 0.809 4.928 4.120 -0.003 0.000 0.311 221 V C -1.758 174.062 176.094 -0.456 0.000 1.104 221 V CA -1.499 60.698 62.300 -0.171 0.000 0.954 221 V CB 1.686 33.459 31.823 -0.083 0.000 1.022 221 V HN 0.654 nan 8.190 nan 0.000 0.427 222 Y N 5.135 125.325 120.300 -0.184 0.000 2.322 222 Y HA 0.796 5.344 4.550 -0.003 0.000 0.324 222 Y C 0.056 175.983 175.900 0.045 0.000 1.027 222 Y CA -0.610 57.318 58.100 -0.288 0.000 1.179 222 Y CB 1.910 39.840 38.460 -0.884 0.000 1.136 222 Y HN 0.932 nan 8.280 nan 0.000 0.449 223 I N -1.468 119.261 120.570 0.265 0.000 2.934 223 I HA 0.649 4.817 4.170 -0.003 0.000 0.306 223 I C -1.072 175.279 176.117 0.391 0.000 1.110 223 I CA -1.128 60.381 61.300 0.348 0.000 1.019 223 I CB 2.322 40.434 38.000 0.187 0.000 1.227 223 I HN 0.303 nan 8.210 nan 0.000 0.434 224 D N 2.665 123.268 120.400 0.338 0.000 2.249 224 D HA 0.269 4.907 4.640 -0.003 0.000 0.246 224 D C 0.742 177.120 176.300 0.129 0.000 1.114 224 D CA -0.268 53.853 54.000 0.202 0.000 0.854 224 D CB 1.686 42.599 40.800 0.187 0.000 1.132 224 D HN 0.595 nan 8.370 nan 0.000 0.461 225 R N 2.363 122.913 120.500 0.084 0.000 2.249 225 R HA -0.119 4.219 4.340 -0.003 0.000 0.230 225 R C 0.803 177.123 176.300 0.033 0.000 1.121 225 R CA 0.786 56.919 56.100 0.055 0.000 0.997 225 R CB 0.174 30.494 30.300 0.034 0.000 0.867 225 R HN 0.478 nan 8.270 nan 0.000 0.465 226 D N 0.178 120.593 120.400 0.024 0.000 2.221 226 D HA -0.140 4.498 4.640 -0.003 0.000 0.204 226 D C 1.710 177.982 176.300 -0.047 0.000 0.982 226 D CA 0.731 54.724 54.000 -0.012 0.000 0.857 226 D CB -0.114 40.677 40.800 -0.016 0.000 0.934 226 D HN 0.014 nan 8.370 nan 0.000 0.475 227 V N 0.345 120.255 119.914 -0.007 0.000 2.490 227 V HA -0.172 3.946 4.120 -0.003 0.000 0.250 227 V C 1.979 178.068 176.094 -0.009 0.000 1.061 227 V CA 1.097 63.383 62.300 -0.023 0.000 1.064 227 V CB -0.170 31.716 31.823 0.105 0.000 0.670 227 V HN 0.182 nan 8.190 nan 0.000 0.461 228 L N -0.079 121.165 121.223 0.036 0.000 2.610 228 L HA 0.066 4.404 4.340 -0.003 0.000 0.232 228 L C 1.446 178.342 176.870 0.043 0.000 1.149 228 L CA 1.037 55.919 54.840 0.070 0.000 0.872 228 L CB -0.469 41.625 42.059 0.059 0.000 0.992 228 L HN 0.369 nan 8.230 nan 0.000 0.447 229 N N -1.481 117.203 118.700 -0.026 0.000 2.160 229 N HA 0.236 4.974 4.740 -0.003 0.000 0.226 229 N C -0.148 175.303 175.510 -0.098 0.000 1.256 229 N CA -0.278 52.752 53.050 -0.034 0.000 0.890 229 N CB 0.732 39.198 38.487 -0.036 0.000 1.116 229 N HN 0.092 nan 8.380 nan 0.000 0.517 230 L N 2.408 123.476 121.223 -0.259 0.000 2.461 230 L HA 0.267 4.605 4.340 -0.003 0.000 0.272 230 L C -1.806 175.000 176.870 -0.107 0.000 1.197 230 L CA -1.356 53.197 54.840 -0.479 0.000 0.836 230 L CB 0.058 41.260 42.059 -1.427 0.000 1.105 230 L HN -0.028 nan 8.230 nan 0.000 0.477 231 P HA 0.188 nan 4.420 nan 0.000 0.284 231 P C -0.906 176.639 177.300 0.408 0.000 1.253 231 P CA -0.356 62.849 63.100 0.175 0.000 0.800 231 P CB 1.605 33.360 31.700 0.091 0.000 0.961 232 V N 5.081 125.204 119.914 0.348 0.000 2.439 232 V HA 0.245 4.363 4.120 -0.003 0.000 0.282 232 V C -1.868 174.334 176.094 0.180 0.000 1.039 232 V CA -1.608 60.879 62.300 0.312 0.000 0.913 232 V CB 0.696 32.654 31.823 0.225 0.000 0.983 232 V HN 0.586 nan 8.190 nan 0.000 0.460 233 P HA 0.106 nan 4.420 nan 0.000 0.264 233 P C -0.624 176.700 177.300 0.039 0.000 1.183 233 P CA -0.166 62.972 63.100 0.064 0.000 0.763 233 P CB 0.284 31.989 31.700 0.009 0.000 0.807 234 D N 0.632 121.046 120.400 0.024 0.000 2.414 234 D HA -0.022 4.616 4.640 -0.003 0.000 0.259 234 D C 0.791 177.098 176.300 0.011 0.000 1.269 234 D CA -0.365 53.648 54.000 0.021 0.000 1.028 234 D CB 0.217 41.029 40.800 0.020 0.000 1.093 234 D HN 0.431 nan 8.370 nan 0.000 0.545 235 E N -1.023 119.190 120.200 0.021 0.000 2.338 235 E HA -0.135 4.213 4.350 -0.003 0.000 0.197 235 E C 0.655 177.275 176.600 0.035 0.000 1.007 235 E CA 0.965 57.386 56.400 0.035 0.000 0.849 235 E CB -0.670 29.049 29.700 0.030 0.000 0.774 235 E HN 0.485 nan 8.360 nan 0.000 0.506 236 N N 0.540 119.244 118.700 0.007 0.000 2.336 236 N HA 0.051 4.789 4.740 -0.003 0.000 0.189 236 N C -0.267 175.216 175.510 -0.046 0.000 1.113 236 N CA -0.197 52.851 53.050 -0.003 0.000 0.858 236 N CB 0.888 39.374 38.487 -0.002 0.000 0.970 236 N HN -0.014 nan 8.380 nan 0.000 0.471 237 V N 1.757 121.609 119.914 -0.104 0.000 2.681 237 V HA -0.138 3.980 4.120 -0.003 0.000 0.306 237 V C -0.191 175.731 176.094 -0.287 0.000 1.077 237 V CA 0.424 62.585 62.300 -0.232 0.000 1.224 237 V CB 0.491 32.100 31.823 -0.356 0.000 0.879 237 V HN 0.206 nan 8.190 nan 0.000 0.494 238 D N 5.912 126.184 120.400 -0.213 0.000 2.380 238 D HA 0.189 4.827 4.640 -0.003 0.000 0.230 238 D C 0.257 176.479 176.300 -0.131 0.000 1.154 238 D CA 0.028 53.960 54.000 -0.112 0.000 0.859 238 D CB 0.508 41.278 40.800 -0.050 0.000 1.045 238 D HN 0.585 nan 8.370 nan 0.000 0.495 239 Y N 1.553 121.847 120.300 -0.009 0.000 2.571 239 Y HA 0.001 4.549 4.550 -0.003 0.000 0.294 239 Y C 1.487 177.382 175.900 -0.009 0.000 1.141 239 Y CA 0.500 58.591 58.100 -0.015 0.000 1.308 239 Y CB 0.324 38.769 38.460 -0.025 0.000 1.002 239 Y HN 0.449 nan 8.280 nan 0.000 0.551 240 D N -0.889 119.579 120.400 0.114 0.000 2.348 240 D HA 0.058 4.697 4.640 -0.003 0.000 0.211 240 D C 1.410 177.733 176.300 0.038 0.000 0.998 240 D CA 0.444 54.486 54.000 0.071 0.000 0.873 240 D CB -0.012 40.823 40.800 0.058 0.000 0.925 240 D HN 0.289 nan 8.370 nan 0.000 0.524 241 G N 0.186 108.995 108.800 0.016 0.000 2.508 241 G HA2 0.053 4.011 3.960 -0.003 0.000 0.278 241 G HA3 0.053 4.011 3.960 -0.003 0.000 0.278 241 G C -0.411 174.486 174.900 -0.005 0.000 1.389 241 G CA -0.359 44.740 45.100 -0.002 0.000 1.050 241 G HN -0.113 nan 8.290 nan 0.000 0.522 242 D N -0.497 119.895 120.400 -0.013 0.000 2.346 242 D HA 0.122 4.760 4.640 -0.003 0.000 0.260 242 D C 1.314 177.597 176.300 -0.029 0.000 1.252 242 D CA 0.047 54.037 54.000 -0.017 0.000 0.895 242 D CB 0.608 41.398 40.800 -0.017 0.000 1.097 242 D HN 0.141 nan 8.370 nan 0.000 0.489 243 L N 2.733 123.938 121.223 -0.029 0.000 2.529 243 L HA -0.004 4.334 4.340 -0.003 0.000 0.223 243 L C 2.166 179.005 176.870 -0.051 0.000 1.113 243 L CA 0.091 54.904 54.840 -0.044 0.000 0.861 243 L CB -0.196 41.842 42.059 -0.035 0.000 1.012 243 L HN 0.390 nan 8.230 nan 0.000 0.461 244 T N 1.078 115.604 114.554 -0.046 0.000 2.592 244 T HA -0.170 4.178 4.350 -0.003 0.000 0.267 244 T C -0.447 174.227 174.700 -0.043 0.000 1.060 244 T CA 1.899 63.967 62.100 -0.053 0.000 1.167 244 T CB -1.474 67.369 68.868 -0.042 0.000 0.863 244 T HN 0.276 nan 8.240 nan 0.000 0.431 245 P HA -0.034 nan 4.420 nan 0.000 0.217 245 P C 1.494 178.798 177.300 0.007 0.000 1.148 245 P CA 1.089 64.181 63.100 -0.013 0.000 0.828 245 P CB -0.276 31.418 31.700 -0.011 0.000 0.783 246 I N -0.485 120.094 120.570 0.014 0.000 2.133 246 I HA -0.190 3.978 4.170 -0.003 0.000 0.238 246 I C 2.504 178.690 176.117 0.115 0.000 1.074 246 I CA 1.096 62.448 61.300 0.087 0.000 1.342 246 I CB -0.687 37.355 38.000 0.070 0.000 1.053 246 I HN -0.197 nan 8.210 nan 0.000 0.404 247 I N 1.315 121.841 120.570 -0.073 0.000 2.151 247 I HA -0.342 3.826 4.170 -0.003 0.000 0.243 247 I C 2.554 178.607 176.117 -0.107 0.000 1.080 247 I CA 1.871 62.985 61.300 -0.311 0.000 1.339 247 I CB -1.446 36.267 38.000 -0.479 0.000 1.039 247 I HN 0.355 nan 8.210 nan 0.000 0.409 248 K N 1.271 121.640 120.400 -0.051 0.000 2.103 248 K HA -0.220 4.098 4.320 -0.003 0.000 0.207 248 K C 2.098 178.709 176.600 0.017 0.000 1.048 248 K CA 1.496 57.775 56.287 -0.012 0.000 0.930 248 K CB -0.267 32.221 32.500 -0.018 0.000 0.716 248 K HN 0.334 nan 8.250 nan 0.000 0.444 249 Q N -0.809 119.007 119.800 0.028 0.000 2.135 249 Q HA -0.189 4.149 4.340 -0.003 0.000 0.204 249 Q C 1.535 177.474 176.000 -0.103 0.000 0.981 249 Q CA 2.071 57.843 55.803 -0.052 0.000 0.856 249 Q CB -0.130 28.563 28.738 -0.075 0.000 0.902 249 Q HN 0.542 nan 8.270 nan 0.000 0.425 250 W N -0.701 120.618 121.300 0.032 0.000 2.576 250 W HA -0.034 4.624 4.660 -0.003 0.000 0.275 250 W C 2.210 178.794 176.519 0.109 0.000 1.241 250 W CA 1.335 58.747 57.345 0.112 0.000 1.328 250 W CB 0.082 29.699 29.460 0.262 0.000 1.092 250 W HN 0.131 nan 8.180 nan 0.000 0.586 251 T N -3.315 111.385 114.554 0.243 0.000 3.107 251 T HA 0.050 4.398 4.350 -0.003 0.000 0.249 251 T C 1.567 176.339 174.700 0.120 0.000 1.096 251 T CA 0.711 62.927 62.100 0.194 0.000 1.012 251 T CB -0.342 68.607 68.868 0.135 0.000 0.977 251 T HN 0.032 nan 8.240 nan 0.000 0.527 252 S N 1.329 117.079 115.700 0.084 0.000 2.439 252 S HA 0.162 4.630 4.470 -0.003 0.000 0.224 252 S C 0.839 175.485 174.600 0.076 0.000 1.029 252 S CA 0.087 58.321 58.200 0.058 0.000 0.946 252 S CB -0.806 62.407 63.200 0.022 0.000 0.797 252 S HN 0.585 nan 8.310 nan 0.000 0.504 253 V N 0.197 120.159 119.914 0.080 0.000 2.530 253 V HA 0.449 4.567 4.120 -0.003 0.000 0.282 253 V C -0.011 176.195 176.094 0.187 0.000 1.048 253 V CA -1.355 61.017 62.300 0.119 0.000 0.997 253 V CB -0.546 31.322 31.823 0.075 0.000 0.987 253 V HN 0.367 nan 8.190 nan 0.000 0.477 254 Y N 3.637 124.016 120.300 0.132 0.000 2.802 254 Y HA 0.349 4.897 4.550 -0.003 0.000 0.333 254 Y C 0.623 176.637 175.900 0.191 0.000 1.244 254 Y CA 1.023 59.231 58.100 0.181 0.000 1.558 254 Y CB 0.085 38.695 38.460 0.250 0.000 1.233 254 Y HN 1.123 nan 8.280 nan 0.000 0.547 255 A N 5.487 128.254 122.820 -0.089 0.000 2.667 255 A HA 0.724 5.042 4.320 -0.003 0.000 0.291 255 A C -1.360 176.154 177.584 -0.118 0.000 1.123 255 A CA -0.010 52.052 52.037 0.041 0.000 0.832 255 A CB -0.066 19.007 19.000 0.121 0.000 1.396 255 A HN 1.029 nan 8.150 nan 0.000 0.401 256 A N 1.752 124.516 122.820 -0.093 0.000 2.365 256 A HA 0.903 5.221 4.320 -0.003 0.000 0.318 256 A C 0.488 178.125 177.584 0.089 0.000 1.091 256 A CA 0.108 52.115 52.037 -0.051 0.000 0.763 256 A CB 0.726 19.677 19.000 -0.082 0.000 1.248 256 A HN 1.733 nan 8.150 nan 0.000 0.442 257 T N -0.852 113.740 114.554 0.064 0.000 2.766 257 T HA 0.238 4.586 4.350 -0.003 0.000 0.295 257 T C 0.951 175.739 174.700 0.148 0.000 1.024 257 T CA 0.469 62.623 62.100 0.090 0.000 1.018 257 T CB 0.412 69.311 68.868 0.053 0.000 1.002 257 T HN 0.775 nan 8.240 nan 0.000 0.532 258 E N 0.234 120.534 120.200 0.167 0.000 2.204 258 E HA -0.180 4.168 4.350 -0.003 0.000 0.195 258 E C 1.092 177.757 176.600 0.107 0.000 0.990 258 E CA 1.175 57.688 56.400 0.188 0.000 0.821 258 E CB -0.299 29.517 29.700 0.194 0.000 0.750 258 E HN 0.632 nan 8.360 nan 0.000 0.477 259 D N 1.172 121.619 120.400 0.078 0.000 2.178 259 D HA -0.118 4.520 4.640 -0.003 0.000 0.201 259 D C 1.978 178.306 176.300 0.047 0.000 0.980 259 D CA 1.957 55.989 54.000 0.054 0.000 0.842 259 D CB 0.377 41.204 40.800 0.045 0.000 0.948 259 D HN 0.399 nan 8.370 nan 0.000 0.472 260 V N -2.325 117.620 119.914 0.052 0.000 3.432 260 V HA 0.191 4.309 4.120 -0.003 0.000 0.298 260 V C 0.521 176.637 176.094 0.037 0.000 1.464 260 V CA -0.543 61.774 62.300 0.029 0.000 1.046 260 V CB -0.598 31.229 31.823 0.007 0.000 0.887 260 V HN -0.074 nan 8.190 nan 0.000 0.441 261 H N 2.684 121.714 119.070 -0.067 0.000 3.092 261 H HA 0.239 4.793 4.556 -0.003 0.000 0.332 261 H C -0.087 175.186 175.328 -0.092 0.000 1.029 261 H CA 1.291 57.267 56.048 -0.120 0.000 1.376 261 H CB 0.400 29.903 29.762 -0.432 0.000 1.329 261 H HN 0.635 nan 8.280 nan 0.000 0.598 262 E N 6.060 125.938 120.200 -0.537 0.000 2.325 262 E HA 0.144 4.492 4.350 -0.003 0.000 0.248 262 E C -2.049 174.216 176.600 -0.559 0.000 0.912 262 E CA -1.829 54.327 56.400 -0.406 0.000 0.782 262 E CB 1.764 31.409 29.700 -0.092 0.000 1.264 262 E HN 0.580 nan 8.360 nan 0.000 0.417 263 P HA -0.158 nan 4.420 nan 0.000 0.217 263 P C 1.151 178.398 177.300 -0.087 0.000 1.151 263 P CA 0.913 63.829 63.100 -0.306 0.000 0.828 263 P CB 0.326 31.934 31.700 -0.153 0.000 0.788 264 A N 0.533 123.300 122.820 -0.087 0.000 1.865 264 A HA -0.248 4.070 4.320 -0.003 0.000 0.217 264 A C 2.462 180.031 177.584 -0.026 0.000 1.191 264 A CA 2.030 54.041 52.037 -0.042 0.000 0.623 264 A CB -1.377 17.602 19.000 -0.035 0.000 0.826 264 A HN 0.054 nan 8.150 nan 0.000 0.444 265 R N -2.300 118.193 120.500 -0.010 0.000 2.120 265 R HA -0.188 4.150 4.340 -0.003 0.000 0.234 265 R C 2.034 178.351 176.300 0.027 0.000 1.123 265 R CA 1.743 57.876 56.100 0.054 0.000 0.975 265 R CB -0.477 29.904 30.300 0.135 0.000 0.866 265 R HN 0.581 nan 8.270 nan 0.000 0.446 266 Y N 1.833 121.954 120.300 -0.298 0.000 2.097 266 Y HA -0.224 4.324 4.550 -0.003 0.000 0.282 266 Y C 1.735 177.462 175.900 -0.289 0.000 1.152 266 Y CA 2.121 59.873 58.100 -0.580 0.000 1.136 266 Y CB -0.362 37.859 38.460 -0.397 0.000 0.975 266 Y HN 0.170 nan 8.280 nan 0.000 0.498 267 E N -0.777 119.313 120.200 -0.184 0.000 2.028 267 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 267 E C 1.879 178.389 176.600 -0.151 0.000 0.988 267 E CA 1.524 57.794 56.400 -0.217 0.000 0.799 267 E CB -0.271 29.362 29.700 -0.110 0.000 0.755 267 E HN 0.234 nan 8.360 nan 0.000 0.447 268 S N 0.289 115.940 115.700 -0.083 0.000 2.803 268 S HA 0.001 4.469 4.470 -0.003 0.000 0.226 268 S C 0.749 175.334 174.600 -0.026 0.000 0.962 268 S CA 0.430 58.603 58.200 -0.045 0.000 0.968 268 S CB -0.078 63.111 63.200 -0.019 0.000 0.786 268 S HN 0.234 nan 8.310 nan 0.000 0.527 269 E N -0.603 119.568 120.200 -0.049 0.000 2.701 269 E HA 0.110 4.459 4.350 -0.003 0.000 0.201 269 E C -0.624 175.960 176.600 -0.026 0.000 0.961 269 E CA 0.146 56.549 56.400 0.005 0.000 1.659 269 E CB 0.900 30.665 29.700 0.108 0.000 1.970 269 E HN 0.150 nan 8.360 nan 0.000 1.021 270 V N 4.870 124.701 119.914 -0.138 0.000 2.439 270 V HA 0.289 4.407 4.120 -0.003 0.000 0.282 270 V C -2.324 173.654 176.094 -0.193 0.000 1.039 270 V CA -1.820 60.379 62.300 -0.168 0.000 0.913 270 V CB 1.012 32.653 31.823 -0.305 0.000 0.983 270 V HN 0.059 nan 8.190 nan 0.000 0.460 271 P HA 0.095 nan 4.420 nan 0.000 0.271 271 P C 0.668 177.890 177.300 -0.130 0.000 1.216 271 P CA -0.003 63.035 63.100 -0.104 0.000 0.771 271 P CB 1.105 32.769 31.700 -0.061 0.000 0.864 272 E N 2.633 122.759 120.200 -0.123 0.000 2.233 272 E HA -0.263 4.085 4.350 -0.003 0.000 0.199 272 E C 1.836 178.392 176.600 -0.074 0.000 1.004 272 E CA 1.493 57.825 56.400 -0.113 0.000 0.819 272 E CB -0.236 29.416 29.700 -0.080 0.000 0.738 272 E HN 0.542 nan 8.360 nan 0.000 0.478 273 A N 1.120 123.906 122.820 -0.057 0.000 1.908 273 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 273 A C 1.706 179.274 177.584 -0.027 0.000 1.181 273 A CA 1.845 53.861 52.037 -0.035 0.000 0.627 273 A CB -0.304 18.679 19.000 -0.030 0.000 0.818 273 A HN 0.242 nan 8.150 nan 0.000 0.445 274 N N -0.738 117.942 118.700 -0.033 0.000 2.236 274 N HA 0.082 4.820 4.740 -0.003 0.000 0.196 274 N C -0.171 175.346 175.510 0.011 0.000 1.114 274 N CA 0.010 53.055 53.050 -0.008 0.000 0.859 274 N CB 0.143 38.630 38.487 -0.000 0.000 0.982 274 N HN 0.422 nan 8.380 nan 0.000 0.493 275 R N 0.987 121.469 120.500 -0.029 0.000 2.404 275 R HA 0.141 4.479 4.340 -0.003 0.000 0.315 275 R C -0.638 175.728 176.300 0.109 0.000 1.032 275 R CA -0.211 55.903 56.100 0.022 0.000 0.992 275 R CB 0.390 30.609 30.300 -0.136 0.000 0.959 275 R HN -0.018 nan 8.270 nan 0.000 0.428 276 L N 4.202 125.529 121.223 0.172 0.000 2.372 276 L HA 0.277 4.615 4.340 -0.003 0.000 0.273 276 L C -0.942 175.949 176.870 0.035 0.000 0.989 276 L CA -0.236 54.655 54.840 0.085 0.000 0.841 276 L CB 1.376 43.462 42.059 0.045 0.000 1.225 276 L HN 0.526 nan 8.230 nan 0.000 0.414 277 N N 3.739 122.412 118.700 -0.045 0.000 2.457 277 N HA 0.475 5.213 4.740 -0.003 0.000 0.250 277 N C -0.551 174.801 175.510 -0.263 0.000 0.982 277 N CA -0.388 52.470 53.050 -0.319 0.000 0.941 277 N CB 1.574 39.899 38.487 -0.270 0.000 1.120 277 N HN 0.627 nan 8.380 nan 0.000 0.505 278 T N 0.738 115.113 114.554 -0.298 0.000 2.590 278 T HA 0.515 4.863 4.350 -0.003 0.000 0.282 278 T C -1.350 173.222 174.700 -0.213 0.000 0.989 278 T CA -0.650 61.336 62.100 -0.191 0.000 1.091 278 T CB 1.280 70.081 68.868 -0.112 0.000 1.460 278 T HN 0.553 nan 8.240 nan 0.000 0.499 279 R N -0.535 119.880 120.500 -0.141 0.000 2.922 279 R HA 0.870 5.208 4.340 -0.003 0.000 0.256 279 R C -0.317 175.927 176.300 -0.093 0.000 1.138 279 R CA -1.180 54.846 56.100 -0.123 0.000 0.995 279 R CB 1.230 31.464 30.300 -0.110 0.000 1.226 279 R HN 0.835 nan 8.270 nan 0.000 0.481 280 G N 0.025 108.775 108.800 -0.084 0.000 2.663 280 G HA2 0.551 4.509 3.960 -0.003 0.000 0.299 280 G HA3 0.551 4.509 3.960 -0.003 0.000 0.299 280 G C -1.440 173.411 174.900 -0.081 0.000 1.372 280 G CA -1.029 44.024 45.100 -0.077 0.000 0.781 280 G HN 0.399 nan 8.290 nan 0.000 0.491 281 I N 0.893 121.413 120.570 -0.084 0.000 2.362 281 I HA 0.288 4.456 4.170 -0.003 0.000 0.289 281 I C 0.075 176.140 176.117 -0.087 0.000 0.994 281 I CA -0.490 60.757 61.300 -0.089 0.000 1.158 281 I CB 2.005 39.947 38.000 -0.097 0.000 1.315 281 I HN 0.532 nan 8.210 nan 0.000 0.451 282 E N 5.901 126.061 120.200 -0.066 0.000 2.217 282 E HA 0.121 4.469 4.350 -0.003 0.000 0.279 282 E C 0.508 177.069 176.600 -0.064 0.000 1.068 282 E CA -0.228 56.144 56.400 -0.046 0.000 0.882 282 E CB 1.045 30.739 29.700 -0.009 0.000 1.039 282 E HN 0.618 nan 8.360 nan 0.000 0.418 283 V N 1.370 121.212 119.914 -0.120 0.000 3.643 283 V HA 0.510 4.628 4.120 -0.003 0.000 0.280 283 V C 0.578 176.664 176.094 -0.015 0.000 1.351 283 V CA 0.446 62.642 62.300 -0.174 0.000 1.073 283 V CB 0.382 31.929 31.823 -0.461 0.000 0.863 283 V HN 0.555 nan 8.190 nan 0.000 0.436 284 G N 0.096 108.970 108.800 0.122 0.000 2.576 284 G HA2 0.592 4.550 3.960 -0.003 0.000 0.290 284 G HA3 0.592 4.550 3.960 -0.003 0.000 0.290 284 G C -1.937 173.222 174.900 0.431 0.000 1.442 284 G CA -0.257 45.036 45.100 0.322 0.000 0.792 284 G HN 0.510 nan 8.290 nan 0.000 0.491 285 Q N -0.605 119.481 119.800 0.476 0.000 2.313 285 Q HA 0.577 4.915 4.340 -0.003 0.000 0.260 285 Q C -1.310 174.909 176.000 0.366 0.000 0.972 285 Q CA -0.890 55.161 55.803 0.414 0.000 0.886 285 Q CB 1.768 30.669 28.738 0.272 0.000 1.373 285 Q HN 1.036 nan 8.270 nan 0.000 0.416 286 I N 0.558 121.335 120.570 0.346 0.000 2.412 286 I HA 0.824 4.992 4.170 -0.003 0.000 0.296 286 I C -1.345 175.061 176.117 0.483 0.000 0.987 286 I CA -0.945 60.509 61.300 0.256 0.000 1.180 286 I CB 1.395 39.365 38.000 -0.051 0.000 1.340 286 I HN 0.656 nan 8.210 nan 0.000 0.455 287 F N 6.502 126.581 119.950 0.215 0.000 2.689 287 F HA 0.376 4.902 4.527 -0.003 0.000 0.332 287 F C -1.451 174.459 175.800 0.185 0.000 1.209 287 F CA -0.806 57.362 58.000 0.279 0.000 1.028 287 F CB 1.531 40.652 39.000 0.202 0.000 1.291 287 F HN 0.572 nan 8.300 nan 0.000 0.500 288 Y N 7.873 127.941 120.300 -0.387 0.000 2.393 288 Y HA 0.337 4.886 4.550 -0.003 0.000 0.338 288 Y C -0.015 175.540 175.900 -0.575 0.000 1.029 288 Y CA -0.529 57.292 58.100 -0.464 0.000 1.239 288 Y CB 0.556 38.780 38.460 -0.393 0.000 1.170 288 Y HN 0.531 nan 8.280 nan 0.000 0.515 289 F N 2.928 122.408 119.950 -0.783 0.000 2.706 289 F HA 0.591 5.116 4.527 -0.003 0.000 0.308 289 F C 1.117 176.503 175.800 -0.689 0.000 1.095 289 F CA -0.214 57.477 58.000 -0.515 0.000 1.244 289 F CB -0.423 38.613 39.000 0.060 0.000 1.063 289 F HN 0.769 nan 8.300 nan 0.000 0.582 290 G N 1.780 109.857 108.800 -1.205 0.000 2.536 290 G HA2 -0.355 3.603 3.960 -0.003 0.000 0.280 290 G HA3 -0.355 3.603 3.960 -0.003 0.000 0.280 290 G C 0.739 175.404 174.900 -0.391 0.000 1.152 290 G CA 0.875 45.526 45.100 -0.748 0.000 0.970 290 G HN 0.958 nan 8.290 nan 0.000 0.549 291 T N -0.877 113.455 114.554 -0.369 0.000 3.251 291 T HA 0.464 4.812 4.350 -0.003 0.000 0.259 291 T C 1.529 176.159 174.700 -0.116 0.000 0.998 291 T CA 1.130 63.087 62.100 -0.238 0.000 0.905 291 T CB 0.610 69.308 68.868 -0.283 0.000 1.067 291 T HN 0.800 nan 8.240 nan 0.000 0.569 292 K N 0.314 120.659 120.400 -0.091 0.000 2.103 292 K HA -0.144 4.174 4.320 -0.003 0.000 0.207 292 K C 0.833 177.141 176.600 -0.488 0.000 1.048 292 K CA 1.533 57.638 56.287 -0.302 0.000 0.930 292 K CB -0.127 32.114 32.500 -0.431 0.000 0.716 292 K HN 0.574 nan 8.250 nan 0.000 0.444 293 Y N -0.488 119.759 120.300 -0.089 0.000 2.522 293 Y HA 0.053 4.601 4.550 -0.003 0.000 0.277 293 Y C 2.535 178.407 175.900 -0.047 0.000 1.104 293 Y CA 0.513 58.541 58.100 -0.120 0.000 1.260 293 Y CB 0.248 38.578 38.460 -0.217 0.000 1.151 293 Y HN 0.154 nan 8.280 nan 0.000 0.539 294 S N -0.548 115.226 115.700 0.124 0.000 2.453 294 S HA -0.133 4.335 4.470 -0.003 0.000 0.231 294 S C 1.309 175.939 174.600 0.050 0.000 1.005 294 S CA 1.207 59.467 58.200 0.100 0.000 0.949 294 S CB -0.227 63.030 63.200 0.096 0.000 0.774 294 S HN 0.274 nan 8.310 nan 0.000 0.510 295 D N 2.481 122.881 120.400 0.000 0.000 2.084 295 D HA -0.051 4.587 4.640 -0.003 0.000 0.196 295 D C 2.393 178.688 176.300 -0.008 0.000 0.985 295 D CA 1.923 55.915 54.000 -0.014 0.000 0.826 295 D CB -0.410 40.362 40.800 -0.047 0.000 0.978 295 D HN 0.655 nan 8.370 nan 0.000 0.456 296 S N -0.752 114.934 115.700 -0.024 0.000 2.478 296 S HA 0.068 4.536 4.470 -0.003 0.000 0.222 296 S C 1.833 176.436 174.600 0.005 0.000 1.008 296 S CA 0.251 58.440 58.200 -0.018 0.000 0.928 296 S CB 0.049 63.222 63.200 -0.045 0.000 0.781 296 S HN 0.129 nan 8.310 nan 0.000 0.518 297 M N 0.496 120.110 119.600 0.024 0.000 2.333 297 M HA 0.348 4.826 4.480 -0.003 0.000 0.257 297 M C -0.449 175.878 176.300 0.046 0.000 1.078 297 M CA -0.003 55.318 55.300 0.033 0.000 1.005 297 M CB 0.147 32.773 32.600 0.045 0.000 1.444 297 M HN 0.033 nan 8.290 nan 0.000 0.496 298 K N 1.033 121.465 120.400 0.053 0.000 3.585 298 K HA -0.134 4.184 4.320 -0.003 0.000 0.275 298 K C -0.609 176.047 176.600 0.094 0.000 1.026 298 K CA 0.290 56.613 56.287 0.060 0.000 0.800 298 K CB -1.505 31.017 32.500 0.038 0.000 1.401 298 K HN 0.435 nan 8.250 nan 0.000 0.453 299 A N 2.429 125.332 122.820 0.139 0.000 2.540 299 A HA 0.413 4.731 4.320 -0.003 0.000 0.340 299 A C -0.196 177.533 177.584 0.243 0.000 1.424 299 A CA -0.580 51.595 52.037 0.231 0.000 0.940 299 A CB 0.114 19.302 19.000 0.314 0.000 1.149 299 A HN 0.506 nan 8.150 nan 0.000 0.505 300 N N 0.018 118.838 118.700 0.199 0.000 2.404 300 N HA 0.687 5.425 4.740 -0.003 0.000 0.297 300 N C -0.546 175.086 175.510 0.203 0.000 1.163 300 N CA -0.810 52.351 53.050 0.185 0.000 0.864 300 N CB 2.479 41.038 38.487 0.121 0.000 1.247 300 N HN 0.476 nan 8.380 nan 0.000 0.510 301 V N -2.483 117.555 119.914 0.206 0.000 3.102 301 V HA 0.614 4.732 4.120 -0.003 0.000 0.312 301 V C -0.302 175.893 176.094 0.169 0.000 1.135 301 V CA -0.781 61.633 62.300 0.190 0.000 1.022 301 V CB 1.671 33.645 31.823 0.252 0.000 1.056 301 V HN 0.587 nan 8.190 nan 0.000 0.436 302 T N 2.783 117.438 114.554 0.168 0.000 2.814 302 T HA 0.574 4.922 4.350 -0.003 0.000 0.297 302 T C 0.575 175.408 174.700 0.223 0.000 0.956 302 T CA 0.675 62.873 62.100 0.163 0.000 1.123 302 T CB 0.797 69.754 68.868 0.148 0.000 0.902 302 T HN 1.303 nan 8.240 nan 0.000 0.528 303 G N 3.091 111.933 108.800 0.070 0.000 2.557 303 G HA2 0.417 4.375 3.960 -0.003 0.000 0.292 303 G HA3 0.417 4.375 3.960 -0.003 0.000 0.292 303 G C -1.920 172.695 174.900 -0.476 0.000 1.237 303 G CA -1.593 43.440 45.100 -0.113 0.000 0.978 303 G HN 0.400 nan 8.290 nan 0.000 0.498 304 P HA 0.130 nan 4.420 nan 0.000 0.258 304 P C -0.331 176.767 177.300 -0.337 0.000 1.319 304 P CA 0.523 63.096 63.100 -0.878 0.000 0.785 304 P CB 0.174 31.445 31.700 -0.715 0.000 1.252 305 D N -2.105 118.165 120.400 -0.217 0.000 2.952 305 D HA 0.169 4.807 4.640 -0.003 0.000 0.373 305 D C 0.884 177.150 176.300 -0.058 0.000 1.360 305 D CA -0.622 53.316 54.000 -0.104 0.000 0.788 305 D CB -0.311 40.444 40.800 -0.075 0.000 1.192 305 D HN 0.089 nan 8.370 nan 0.000 0.462 306 G N 0.665 109.438 108.800 -0.045 0.000 2.200 306 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.268 306 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.268 306 G C 0.412 175.319 174.900 0.012 0.000 0.986 306 G CA 0.995 46.097 45.100 0.004 0.000 0.677 306 G HN 0.527 nan 8.290 nan 0.000 0.532 307 T N 0.618 115.172 114.554 -0.001 0.000 2.837 307 T HA 0.483 4.831 4.350 -0.003 0.000 0.285 307 T C -0.505 174.217 174.700 0.037 0.000 0.984 307 T CA -0.303 61.805 62.100 0.014 0.000 1.049 307 T CB 0.931 69.800 68.868 0.002 0.000 0.947 307 T HN 0.166 nan 8.240 nan 0.000 0.472 308 D N 2.464 122.893 120.400 0.048 0.000 2.280 308 D HA 0.611 5.249 4.640 -0.003 0.000 0.243 308 D C -0.517 175.827 176.300 0.073 0.000 1.129 308 D CA 0.191 54.232 54.000 0.068 0.000 0.848 308 D CB 1.040 41.877 40.800 0.060 0.000 1.107 308 D HN 0.643 nan 8.370 nan 0.000 0.471 309 A N 3.324 126.203 122.820 0.099 0.000 2.539 309 A HA 0.736 5.054 4.320 -0.003 0.000 0.296 309 A C -2.739 174.926 177.584 0.136 0.000 1.073 309 A CA -1.618 50.484 52.037 0.108 0.000 0.700 309 A CB 1.325 20.393 19.000 0.112 0.000 1.296 309 A HN 0.316 nan 8.150 nan 0.000 0.405 310 P HA 0.339 nan 4.420 nan 0.000 0.268 310 P C -0.153 177.240 177.300 0.156 0.000 1.205 310 P CA -0.035 63.132 63.100 0.113 0.000 0.771 310 P CB 0.085 31.811 31.700 0.043 0.000 0.858 311 I N -0.415 120.261 120.570 0.175 0.000 3.004 311 I HA 0.217 4.385 4.170 -0.003 0.000 0.287 311 I C 0.270 176.448 176.117 0.102 0.000 1.144 311 I CA 0.127 61.553 61.300 0.209 0.000 1.353 311 I CB -0.046 38.081 38.000 0.212 0.000 1.417 311 I HN 0.321 nan 8.210 nan 0.000 0.602 312 H N 2.383 121.487 119.070 0.057 0.000 2.467 312 H HA 0.578 5.132 4.556 -0.003 0.000 0.326 312 H C -0.059 175.181 175.328 -0.148 0.000 1.094 312 H CA -0.401 55.648 56.048 0.003 0.000 1.253 312 H CB 1.705 31.544 29.762 0.128 0.000 1.439 312 H HN 0.965 nan 8.280 nan 0.000 0.479 313 G N 1.072 109.651 108.800 -0.368 0.000 2.454 313 G HA2 0.552 4.511 3.960 -0.003 0.000 0.329 313 G HA3 0.552 4.511 3.960 -0.003 0.000 0.329 313 G C -0.564 173.502 174.900 -1.391 0.000 1.177 313 G CA -0.633 43.962 45.100 -0.841 0.000 0.951 313 G HN 0.665 nan 8.290 nan 0.000 0.485 314 G N -0.789 107.339 108.800 -1.120 0.000 2.619 314 G HA2 0.681 4.639 3.960 -0.003 0.000 0.296 314 G HA3 0.681 4.639 3.960 -0.003 0.000 0.296 314 G C -0.581 173.865 174.900 -0.756 0.000 1.334 314 G CA -0.069 44.471 45.100 -0.933 0.000 0.934 314 G HN 1.317 nan 8.290 nan 0.000 0.476 315 S N -0.692 114.651 115.700 -0.595 0.000 2.568 315 S HA 0.831 5.299 4.470 -0.003 0.000 0.293 315 S C -1.632 172.473 174.600 -0.825 0.000 1.089 315 S CA -0.839 57.090 58.200 -0.451 0.000 0.945 315 S CB 1.750 65.113 63.200 0.272 0.000 1.077 315 S HN 0.632 nan 8.310 nan 0.000 0.485 316 Y N -0.267 119.991 120.300 -0.071 0.000 2.361 316 Y HA 0.684 5.232 4.550 -0.003 0.000 0.328 316 Y C 0.330 176.263 175.900 0.055 0.000 1.044 316 Y CA -0.792 57.288 58.100 -0.034 0.000 1.085 316 Y CB 2.233 40.584 38.460 -0.182 0.000 1.194 316 Y HN 1.116 nan 8.280 nan 0.000 0.438 317 G N 1.553 110.538 108.800 0.308 0.000 2.590 317 G HA2 0.628 4.586 3.960 -0.003 0.000 0.310 317 G HA3 0.628 4.586 3.960 -0.003 0.000 0.310 317 G C -1.820 173.222 174.900 0.236 0.000 1.347 317 G CA -0.897 44.345 45.100 0.236 0.000 0.963 317 G HN 0.414 nan 8.290 nan 0.000 0.494 318 V N 1.236 121.189 119.914 0.065 0.000 2.495 318 V HA 0.650 4.768 4.120 -0.003 0.000 0.298 318 V C 0.851 176.966 176.094 0.035 0.000 1.031 318 V CA -0.551 61.727 62.300 -0.036 0.000 0.871 318 V CB 1.893 33.535 31.823 -0.301 0.000 0.988 318 V HN 0.931 nan 8.190 nan 0.000 0.432 319 G N 3.276 112.117 108.800 0.067 0.000 2.741 319 G HA2 0.353 4.311 3.960 -0.003 0.000 0.301 319 G HA3 0.353 4.311 3.960 -0.003 0.000 0.301 319 G C 0.827 175.751 174.900 0.040 0.000 0.834 319 G CA -0.153 44.990 45.100 0.071 0.000 1.683 319 G HN 0.566 nan 8.290 nan 0.000 0.506 320 V N 2.423 122.334 119.914 -0.005 0.000 2.261 320 V HA -0.239 3.879 4.120 -0.003 0.000 0.246 320 V C 3.095 179.158 176.094 -0.050 0.000 1.047 320 V CA 2.656 64.913 62.300 -0.073 0.000 1.015 320 V CB -0.531 31.183 31.823 -0.182 0.000 0.642 320 V HN 0.772 nan 8.190 nan 0.000 0.446 321 S N 0.712 116.397 115.700 -0.024 0.000 2.357 321 S HA -0.258 4.210 4.470 -0.003 0.000 0.221 321 S C 2.082 176.792 174.600 0.185 0.000 1.031 321 S CA 1.409 59.673 58.200 0.107 0.000 0.982 321 S CB -0.639 62.728 63.200 0.278 0.000 0.853 321 S HN 0.530 nan 8.310 nan 0.000 0.458 322 R N 1.115 121.690 120.500 0.125 0.000 2.153 322 R HA -0.098 4.240 4.340 -0.003 0.000 0.252 322 R C 2.223 178.560 176.300 0.062 0.000 1.158 322 R CA 1.658 57.795 56.100 0.061 0.000 0.975 322 R CB -0.686 29.609 30.300 -0.008 0.000 0.871 322 R HN 0.501 nan 8.270 nan 0.000 0.450 323 L N 0.374 121.636 121.223 0.065 0.000 2.127 323 L HA -0.211 4.127 4.340 -0.003 0.000 0.211 323 L C 2.219 179.163 176.870 0.123 0.000 1.089 323 L CA 0.841 55.724 54.840 0.072 0.000 0.757 323 L CB -0.250 41.853 42.059 0.073 0.000 0.899 323 L HN 0.233 nan 8.230 nan 0.000 0.434 324 L N -0.585 120.739 121.223 0.168 0.000 2.046 324 L HA -0.145 4.193 4.340 -0.003 0.000 0.208 324 L C 2.611 179.604 176.870 0.205 0.000 1.077 324 L CA 1.947 56.945 54.840 0.263 0.000 0.747 324 L CB -1.265 40.999 42.059 0.341 0.000 0.896 324 L HN 0.228 nan 8.230 nan 0.000 0.432 325 G N -1.005 107.871 108.800 0.126 0.000 2.459 325 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.217 325 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.217 325 G C 1.736 176.649 174.900 0.022 0.000 1.183 325 G CA 0.928 46.059 45.100 0.051 0.000 0.776 325 G HN 0.491 nan 8.290 nan 0.000 0.552 326 A N 0.773 123.604 122.820 0.019 0.000 1.892 326 A HA -0.051 4.267 4.320 -0.003 0.000 0.218 326 A C 2.437 180.034 177.584 0.021 0.000 1.188 326 A CA 1.620 53.654 52.037 -0.006 0.000 0.631 326 A CB -0.487 18.494 19.000 -0.032 0.000 0.822 326 A HN 0.377 nan 8.150 nan 0.000 0.447 327 I N -0.372 120.243 120.570 0.074 0.000 2.208 327 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 327 I C 2.253 178.393 176.117 0.038 0.000 1.097 327 I CA 1.414 62.777 61.300 0.105 0.000 1.363 327 I CB -0.238 37.909 38.000 0.244 0.000 1.051 327 I HN 0.330 nan 8.210 nan 0.000 0.413 328 I N -0.018 120.548 120.570 -0.006 0.000 2.315 328 I HA -0.210 3.958 4.170 -0.003 0.000 0.248 328 I C 2.431 178.538 176.117 -0.016 0.000 1.117 328 I CA 0.896 62.124 61.300 -0.119 0.000 1.404 328 I CB -0.424 37.468 38.000 -0.180 0.000 1.071 328 I HN 0.197 nan 8.210 nan 0.000 0.419 329 E N 1.139 121.334 120.200 -0.009 0.000 2.085 329 E HA -0.231 4.117 4.350 -0.003 0.000 0.194 329 E C 2.276 178.975 176.600 0.166 0.000 0.994 329 E CA 1.725 58.149 56.400 0.039 0.000 0.801 329 E CB -0.292 29.395 29.700 -0.023 0.000 0.743 329 E HN 0.528 nan 8.360 nan 0.000 0.453 330 A N -0.266 122.597 122.820 0.072 0.000 2.123 330 A HA -0.011 4.307 4.320 -0.003 0.000 0.214 330 A C 1.227 178.811 177.584 0.000 0.000 1.152 330 A CA 0.339 52.394 52.037 0.029 0.000 0.728 330 A CB 0.262 19.270 19.000 0.013 0.000 0.814 330 A HN 0.249 nan 8.150 nan 0.000 0.464 331 C N 1.764 121.077 119.300 0.022 0.000 3.188 331 C HA 0.613 5.071 4.460 -0.003 0.000 0.230 331 C C -0.490 174.468 174.990 -0.054 0.000 1.239 331 C CA -0.748 58.240 59.018 -0.050 0.000 1.494 331 C CB -1.235 26.476 27.740 -0.048 0.000 1.798 331 C HN 0.664 nan 8.230 nan 0.000 0.458 332 H N -0.072 118.916 119.070 -0.135 0.000 2.981 332 H HA 0.805 5.359 4.556 -0.003 0.000 0.327 332 H C -1.846 173.422 175.328 -0.100 0.000 1.342 332 H CA -0.478 55.483 56.048 -0.144 0.000 1.123 332 H CB 1.709 31.384 29.762 -0.145 0.000 1.851 332 H HN 0.400 nan 8.280 nan 0.000 0.531 333 D N -0.459 119.906 120.400 -0.060 0.000 2.895 333 D HA 0.111 4.749 4.640 -0.003 0.000 0.320 333 D C 0.095 176.420 176.300 0.042 0.000 1.249 333 D CA -0.491 53.461 54.000 -0.079 0.000 0.997 333 D CB 0.278 41.021 40.800 -0.096 0.000 1.430 333 D HN 0.313 nan 8.370 nan 0.000 0.558 334 D N -0.906 119.499 120.400 0.008 0.000 2.218 334 D HA -0.084 4.554 4.640 -0.003 0.000 0.204 334 D C 0.667 176.978 176.300 0.018 0.000 0.976 334 D CA 1.127 55.139 54.000 0.021 0.000 0.853 334 D CB -0.290 40.511 40.800 0.003 0.000 0.939 334 D HN 0.447 nan 8.370 nan 0.000 0.481 335 N N -0.552 118.154 118.700 0.010 0.000 2.280 335 N HA 0.303 5.041 4.740 -0.003 0.000 0.192 335 N C 0.960 176.476 175.510 0.010 0.000 1.109 335 N CA 0.304 53.361 53.050 0.012 0.000 0.855 335 N CB 1.400 39.894 38.487 0.011 0.000 0.974 335 N HN 0.136 nan 8.380 nan 0.000 0.482 336 G N 0.511 109.314 108.800 0.006 0.000 2.247 336 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.229 336 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.229 336 G C -1.296 173.570 174.900 -0.057 0.000 1.345 336 G CA -1.001 44.088 45.100 -0.018 0.000 1.100 336 G HN 0.014 nan 8.290 nan 0.000 0.473 337 I N 1.053 121.534 120.570 -0.148 0.000 2.720 337 I HA 0.488 4.656 4.170 -0.003 0.000 0.287 337 I C 0.141 176.080 176.117 -0.296 0.000 1.090 337 I CA -0.157 60.938 61.300 -0.343 0.000 1.384 337 I CB 1.025 38.589 38.000 -0.727 0.000 1.420 337 I HN 0.319 nan 8.210 nan 0.000 0.575 338 I N 4.238 124.617 120.570 -0.319 0.000 2.623 338 I HA 0.191 4.359 4.170 -0.003 0.000 0.275 338 I C -0.984 175.048 176.117 -0.142 0.000 1.108 338 I CA -0.321 60.870 61.300 -0.182 0.000 1.120 338 I CB 0.367 38.298 38.000 -0.116 0.000 1.249 338 I HN 0.504 nan 8.210 nan 0.000 0.500 339 W N 6.566 127.885 121.300 0.032 0.000 2.264 339 W HA 0.207 4.864 4.660 -0.004 0.000 0.331 339 W C -1.921 174.608 176.519 0.016 0.000 1.364 339 W CA -1.376 55.990 57.345 0.036 0.000 1.253 339 W CB -0.111 29.382 29.460 0.056 0.000 1.215 339 W HN 0.186 nan 8.180 nan 0.000 0.561 340 P HA -0.067 nan 4.420 nan 0.000 0.266 340 P C 0.503 177.909 177.300 0.177 0.000 1.195 340 P CA 0.215 63.423 63.100 0.181 0.000 0.768 340 P CB 0.737 32.529 31.700 0.154 0.000 0.838 341 E N 2.140 122.417 120.200 0.128 0.000 2.130 341 E HA -0.244 4.104 4.350 -0.003 0.000 0.196 341 E C 1.816 178.465 176.600 0.083 0.000 0.998 341 E CA 1.530 58.005 56.400 0.125 0.000 0.806 341 E CB -0.264 29.519 29.700 0.140 0.000 0.738 341 E HN 0.534 nan 8.360 nan 0.000 0.459 342 A N 0.335 123.193 122.820 0.063 0.000 2.121 342 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 342 A C 2.106 179.679 177.584 -0.020 0.000 1.154 342 A CA 1.428 53.478 52.037 0.022 0.000 0.679 342 A CB -0.101 18.913 19.000 0.022 0.000 0.795 342 A HN 0.264 nan 8.150 nan 0.000 0.458 343 V N -4.943 114.959 119.914 -0.019 0.000 3.556 343 V HA 0.646 4.764 4.120 -0.003 0.000 0.287 343 V C 0.909 176.820 176.094 -0.306 0.000 1.422 343 V CA 0.014 62.241 62.300 -0.121 0.000 1.038 343 V CB -0.878 30.912 31.823 -0.054 0.000 0.850 343 V HN 0.518 nan 8.190 nan 0.000 0.437 344 A N 2.706 125.408 122.820 -0.196 0.000 2.483 344 A HA 0.499 4.817 4.320 -0.003 0.000 0.238 344 A C -0.565 176.799 177.584 -0.366 0.000 1.070 344 A CA -0.199 51.639 52.037 -0.332 0.000 0.770 344 A CB -0.108 18.914 19.000 0.037 0.000 1.008 344 A HN 0.417 nan 8.150 nan 0.000 0.497 345 P HA 0.040 nan 4.420 nan 0.000 0.222 345 P C -0.205 176.735 177.300 -0.600 0.000 1.153 345 P CA 1.099 63.934 63.100 -0.442 0.000 0.798 345 P CB 0.086 31.607 31.700 -0.300 0.000 0.796 346 F N -1.811 118.141 119.950 0.004 0.000 2.599 346 F HA 0.476 5.001 4.527 -0.003 0.000 0.311 346 F C 1.694 177.554 175.800 0.101 0.000 1.076 346 F CA -0.940 57.094 58.000 0.057 0.000 0.937 346 F CB 1.579 40.629 39.000 0.083 0.000 1.282 346 F HN -0.453 nan 8.300 nan 0.000 0.460 347 R N 0.414 121.105 120.500 0.319 0.000 2.173 347 R HA 0.343 4.681 4.340 -0.003 0.000 0.208 347 R C -0.857 175.659 176.300 0.360 0.000 1.035 347 R CA 0.668 56.945 56.100 0.295 0.000 1.004 347 R CB 0.607 31.047 30.300 0.233 0.000 0.917 347 R HN 0.418 nan 8.270 nan 0.000 0.462 348 V N -0.121 119.983 119.914 0.316 0.000 2.851 348 V HA 0.358 4.476 4.120 -0.003 0.000 0.307 348 V C -1.449 174.769 176.094 0.206 0.000 1.129 348 V CA -0.579 61.889 62.300 0.281 0.000 0.932 348 V CB 2.122 34.065 31.823 0.201 0.000 1.024 348 V HN 0.098 nan 8.190 nan 0.000 0.426 349 T N 6.949 121.623 114.554 0.201 0.000 2.829 349 T HA 0.667 5.015 4.350 -0.003 0.000 0.280 349 T C -0.645 174.156 174.700 0.169 0.000 0.999 349 T CA -0.413 61.767 62.100 0.134 0.000 0.983 349 T CB 0.803 69.740 68.868 0.116 0.000 0.968 349 T HN 0.580 nan 8.240 nan 0.000 0.446 350 I N 5.714 126.375 120.570 0.152 0.000 2.304 350 I HA 0.344 4.513 4.170 -0.003 0.000 0.291 350 I C -0.291 175.944 176.117 0.196 0.000 1.018 350 I CA -0.612 60.781 61.300 0.156 0.000 1.260 350 I CB 1.122 39.155 38.000 0.054 0.000 1.390 350 I HN 0.430 nan 8.210 nan 0.000 0.475 351 L N 6.446 127.771 121.223 0.170 0.000 2.272 351 L HA 0.337 4.675 4.340 -0.003 0.000 0.284 351 L C 0.224 177.135 176.870 0.068 0.000 1.045 351 L CA -0.534 54.358 54.840 0.087 0.000 0.842 351 L CB 0.449 42.501 42.059 -0.012 0.000 1.224 351 L HN 0.560 nan 8.230 nan 0.000 0.430 352 N N 4.191 122.962 118.700 0.119 0.000 2.406 352 N HA 0.086 4.824 4.740 -0.003 0.000 0.265 352 N C 0.503 176.001 175.510 -0.019 0.000 1.203 352 N CA 0.061 53.168 53.050 0.095 0.000 0.945 352 N CB 0.997 39.608 38.487 0.206 0.000 1.165 352 N HN 0.629 nan 8.380 nan 0.000 0.485 353 L N 2.347 123.549 121.223 -0.035 0.000 2.591 353 L HA 0.124 4.463 4.340 -0.003 0.000 0.228 353 L C 0.684 177.522 176.870 -0.054 0.000 1.133 353 L CA 0.257 55.041 54.840 -0.093 0.000 0.880 353 L CB -0.167 41.852 42.059 -0.066 0.000 1.033 353 L HN 0.471 nan 8.230 nan 0.000 0.450 354 K N 0.599 120.986 120.400 -0.022 0.000 2.896 354 K HA 0.167 4.485 4.320 -0.003 0.000 0.228 354 K C -0.440 176.158 176.600 -0.003 0.000 1.151 354 K CA -0.447 55.831 56.287 -0.015 0.000 1.035 354 K CB 0.727 33.226 32.500 -0.001 0.000 1.263 354 K HN -0.217 nan 8.250 nan 0.000 0.574 355 Q N 1.431 121.221 119.800 -0.015 0.000 2.361 355 Q HA 0.348 4.686 4.340 -0.003 0.000 0.276 355 Q C 1.103 177.101 176.000 -0.003 0.000 1.022 355 Q CA 2.464 58.263 55.803 -0.007 0.000 0.898 355 Q CB 1.037 29.753 28.738 -0.037 0.000 1.246 355 Q HN 0.790 nan 8.270 nan 0.000 0.410 356 G N 3.432 112.238 108.800 0.009 0.000 3.079 356 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.214 356 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.214 356 G C -0.144 174.765 174.900 0.014 0.000 1.335 356 G CA -0.037 45.068 45.100 0.008 0.000 0.822 356 G HN 0.895 nan 8.290 nan 0.000 0.545 357 D N 2.363 122.770 120.400 0.012 0.000 3.264 357 D HA 0.196 4.834 4.640 -0.003 0.000 0.213 357 D C 1.680 177.992 176.300 0.020 0.000 1.112 357 D CA 1.081 55.089 54.000 0.014 0.000 0.777 357 D CB 0.528 41.336 40.800 0.013 0.000 1.156 357 D HN 0.926 nan 8.370 nan 0.000 0.556 358 A N 4.562 127.392 122.820 0.017 0.000 1.972 358 A HA -0.038 4.280 4.320 -0.003 0.000 0.219 358 A C 2.259 179.853 177.584 0.017 0.000 1.169 358 A CA 1.897 53.944 52.037 0.018 0.000 0.635 358 A CB -0.423 18.586 19.000 0.015 0.000 0.810 358 A HN 0.728 nan 8.150 nan 0.000 0.446 359 A N -0.340 122.489 122.820 0.015 0.000 1.873 359 A HA -0.075 4.243 4.320 -0.003 0.000 0.215 359 A C 2.491 180.083 177.584 0.013 0.000 1.186 359 A CA 2.497 54.542 52.037 0.013 0.000 0.616 359 A CB -1.278 17.730 19.000 0.012 0.000 0.823 359 A HN 0.746 nan 8.150 nan 0.000 0.442 360 T N -1.973 112.592 114.554 0.019 0.000 2.770 360 T HA -0.128 4.220 4.350 -0.003 0.000 0.263 360 T C 1.403 176.118 174.700 0.024 0.000 1.039 360 T CA 1.621 63.733 62.100 0.021 0.000 1.142 360 T CB -0.613 68.272 68.868 0.030 0.000 0.868 360 T HN 0.308 nan 8.240 nan 0.000 0.435 361 D N 2.363 122.790 120.400 0.046 0.000 2.133 361 D HA -0.048 4.591 4.640 -0.003 0.000 0.192 361 D C 2.445 178.763 176.300 0.031 0.000 1.001 361 D CA 1.786 55.829 54.000 0.071 0.000 0.844 361 D CB -0.800 40.042 40.800 0.070 0.000 0.944 361 D HN 0.616 nan 8.370 nan 0.000 0.447 362 A N 0.406 123.237 122.820 0.018 0.000 1.969 362 A HA 0.056 4.374 4.320 -0.003 0.000 0.218 362 A C 2.229 179.804 177.584 -0.015 0.000 1.169 362 A CA 1.978 54.019 52.037 0.006 0.000 0.635 362 A CB -0.588 18.418 19.000 0.009 0.000 0.810 362 A HN 0.246 nan 8.150 nan 0.000 0.445 363 A N -1.302 121.503 122.820 -0.024 0.000 1.930 363 A HA -0.072 4.246 4.320 -0.003 0.000 0.215 363 A C 2.232 179.761 177.584 -0.092 0.000 1.176 363 A CA 1.461 53.474 52.037 -0.040 0.000 0.632 363 A CB -1.043 17.943 19.000 -0.023 0.000 0.819 363 A HN 0.559 nan 8.150 nan 0.000 0.445 364 C N -0.355 118.854 119.300 -0.152 0.000 2.457 364 C HA -0.044 4.414 4.460 -0.003 0.000 0.278 364 C C 2.316 177.021 174.990 -0.474 0.000 1.309 364 C CA 0.892 59.677 59.018 -0.388 0.000 1.735 364 C CB -1.063 26.346 27.740 -0.553 0.000 1.992 364 C HN 0.597 nan 8.230 nan 0.000 0.493 365 D N 0.312 120.568 120.400 -0.240 0.000 2.092 365 D HA -0.185 4.453 4.640 -0.003 0.000 0.193 365 D C 2.160 178.464 176.300 0.005 0.000 0.994 365 D CA 1.205 55.176 54.000 -0.049 0.000 0.828 365 D CB -0.671 40.150 40.800 0.034 0.000 0.963 365 D HN 0.583 nan 8.370 nan 0.000 0.450 366 Q N 0.137 119.919 119.800 -0.028 0.000 2.061 366 Q HA -0.155 4.183 4.340 -0.003 0.000 0.204 366 Q C 2.347 178.325 176.000 -0.037 0.000 0.984 366 Q CA 1.032 56.819 55.803 -0.025 0.000 0.846 366 Q CB -0.252 28.470 28.738 -0.028 0.000 0.902 366 Q HN 0.308 nan 8.270 nan 0.000 0.421 367 L N -0.156 121.034 121.223 -0.056 0.000 2.093 367 L HA -0.184 4.154 4.340 -0.003 0.000 0.208 367 L C 2.433 179.288 176.870 -0.026 0.000 1.085 367 L CA 1.092 55.901 54.840 -0.051 0.000 0.755 367 L CB -0.519 41.502 42.059 -0.063 0.000 0.904 367 L HN 0.363 nan 8.230 nan 0.000 0.435 368 Y N 1.765 121.961 120.300 -0.172 0.000 2.036 368 Y HA -0.330 4.219 4.550 -0.001 0.000 0.273 368 Y C 2.804 178.649 175.900 -0.092 0.000 1.135 368 Y CA 2.103 60.126 58.100 -0.128 0.000 1.106 368 Y CB -0.414 37.955 38.460 -0.152 0.000 0.976 368 Y HN 0.102 nan 8.280 nan 0.000 0.483 369 R N 0.020 120.389 120.500 -0.218 0.000 2.152 369 R HA -0.123 4.215 4.340 -0.003 0.000 0.232 369 R C 1.959 178.119 176.300 -0.233 0.000 1.117 369 R CA 1.729 57.636 56.100 -0.322 0.000 0.981 369 R CB -0.651 29.561 30.300 -0.148 0.000 0.870 369 R HN 0.435 nan 8.270 nan 0.000 0.451 370 E N 1.311 121.424 120.200 -0.146 0.000 2.015 370 E HA -0.102 4.246 4.350 -0.003 0.000 0.191 370 E C 2.044 178.570 176.600 -0.124 0.000 0.991 370 E CA 1.289 57.622 56.400 -0.113 0.000 0.802 370 E CB -0.079 29.575 29.700 -0.076 0.000 0.759 370 E HN 0.250 nan 8.360 nan 0.000 0.447 371 L N 0.415 121.567 121.223 -0.118 0.000 2.042 371 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 371 L C 2.646 179.435 176.870 -0.134 0.000 1.076 371 L CA 0.968 55.749 54.840 -0.100 0.000 0.749 371 L CB -0.449 41.575 42.059 -0.059 0.000 0.893 371 L HN 0.133 nan 8.230 nan 0.000 0.432 372 S N -0.306 115.245 115.700 -0.249 0.000 2.359 372 S HA -0.265 4.203 4.470 -0.003 0.000 0.223 372 S C 2.060 176.504 174.600 -0.261 0.000 1.039 372 S CA 1.536 59.526 58.200 -0.351 0.000 1.042 372 S CB -0.197 62.540 63.200 -0.772 0.000 0.915 372 S HN 0.471 nan 8.310 nan 0.000 0.439 373 A N 0.553 123.232 122.820 -0.236 0.000 2.119 373 A HA 0.064 4.382 4.320 -0.003 0.000 0.217 373 A C 1.918 179.443 177.584 -0.098 0.000 1.153 373 A CA 0.910 52.853 52.037 -0.156 0.000 0.692 373 A CB -0.185 18.733 19.000 -0.137 0.000 0.799 373 A HN 0.405 nan 8.150 nan 0.000 0.458 374 K N -1.303 119.043 120.400 -0.091 0.000 2.404 374 K HA 0.179 4.498 4.320 -0.003 0.000 0.194 374 K C 1.141 177.715 176.600 -0.043 0.000 1.023 374 K CA 0.751 57.001 56.287 -0.061 0.000 1.094 374 K CB 0.279 32.743 32.500 -0.060 0.000 0.841 374 K HN 0.683 nan 8.250 nan 0.000 0.523 375 G N 0.824 109.599 108.800 -0.041 0.000 2.195 375 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.224 375 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.224 375 G C 0.179 175.082 174.900 0.005 0.000 0.990 375 G CA 0.004 45.095 45.100 -0.015 0.000 0.639 375 G HN 0.087 nan 8.290 nan 0.000 0.514 376 V N 1.910 121.824 119.914 0.001 0.000 2.555 376 V HA 0.343 4.461 4.120 -0.003 0.000 0.286 376 V C 0.278 176.423 176.094 0.085 0.000 1.044 376 V CA -0.554 61.768 62.300 0.036 0.000 1.026 376 V CB 1.255 33.091 31.823 0.022 0.000 0.981 376 V HN 0.235 nan 8.190 nan 0.000 0.480 377 D N 3.530 124.009 120.400 0.131 0.000 2.349 377 D HA 0.234 4.872 4.640 -0.003 0.000 0.266 377 D C -0.300 176.222 176.300 0.369 0.000 1.293 377 D CA 0.530 54.671 54.000 0.235 0.000 0.926 377 D CB 1.169 42.066 40.800 0.162 0.000 1.090 377 D HN 0.358 nan 8.370 nan 0.000 0.502 378 V N 4.342 124.476 119.914 0.366 0.000 2.540 378 V HA 0.449 4.567 4.120 -0.003 0.000 0.302 378 V C -1.215 174.892 176.094 0.022 0.000 1.035 378 V CA -0.928 61.510 62.300 0.230 0.000 0.873 378 V CB 1.926 33.852 31.823 0.172 0.000 0.992 378 V HN 0.309 nan 8.190 nan 0.000 0.428 379 L N 7.864 128.887 121.223 -0.332 0.000 2.287 379 L HA 0.555 4.893 4.340 -0.003 0.000 0.287 379 L C -1.241 175.565 176.870 -0.107 0.000 1.022 379 L CA -0.303 54.175 54.840 -0.604 0.000 0.814 379 L CB 1.328 42.708 42.059 -1.130 0.000 1.217 379 L HN 0.738 nan 8.230 nan 0.000 0.420 380 Y N 4.559 124.721 120.300 -0.231 0.000 2.385 380 Y HA 0.323 4.873 4.550 -0.001 0.000 0.341 380 Y C -0.180 175.600 175.900 -0.199 0.000 0.965 380 Y CA -1.411 56.559 58.100 -0.217 0.000 1.180 380 Y CB 0.588 38.779 38.460 -0.448 0.000 1.139 380 Y HN 0.688 nan 8.280 nan 0.000 0.502 381 D N 5.376 125.783 120.400 0.013 0.000 2.545 381 D HA 0.000 4.638 4.640 -0.003 0.000 0.227 381 D C 0.030 176.127 176.300 -0.338 0.000 1.150 381 D CA 0.111 54.025 54.000 -0.143 0.000 1.046 381 D CB -0.115 40.664 40.800 -0.034 0.000 1.098 381 D HN 0.687 nan 8.370 nan 0.000 0.502 382 D N 0.911 120.857 120.400 -0.757 0.000 2.370 382 D HA -0.046 4.592 4.640 -0.003 0.000 0.230 382 D C 0.468 176.558 176.300 -0.350 0.000 1.143 382 D CA -0.349 53.173 54.000 -0.796 0.000 0.834 382 D CB -0.519 39.530 40.800 -1.252 0.000 0.944 382 D HN 0.200 nan 8.370 nan 0.000 0.504 383 T N -3.335 111.081 114.554 -0.231 0.000 2.849 383 T HA 0.090 4.438 4.350 -0.003 0.000 0.284 383 T C 0.823 175.459 174.700 -0.107 0.000 1.004 383 T CA -0.611 61.406 62.100 -0.138 0.000 1.021 383 T CB 1.577 70.386 68.868 -0.098 0.000 1.013 383 T HN -0.274 nan 8.240 nan 0.000 0.527 384 D N 0.134 120.487 120.400 -0.079 0.000 2.351 384 D HA -0.052 4.586 4.640 -0.003 0.000 0.216 384 D C 0.779 177.040 176.300 -0.064 0.000 0.968 384 D CA 0.500 54.463 54.000 -0.062 0.000 0.899 384 D CB -0.057 40.716 40.800 -0.046 0.000 0.907 384 D HN 0.406 nan 8.370 nan 0.000 0.514 385 Q N 0.546 120.302 119.800 -0.074 0.000 2.369 385 Q HA 0.010 4.348 4.340 -0.003 0.000 0.295 385 Q C 0.366 176.306 176.000 -0.100 0.000 1.075 385 Q CA 0.511 56.266 55.803 -0.080 0.000 0.941 385 Q CB 0.372 29.059 28.738 -0.084 0.000 1.260 385 Q HN 0.160 nan 8.270 nan 0.000 0.417 386 R N 0.217 120.659 120.500 -0.096 0.000 2.582 386 R HA 0.202 4.540 4.340 -0.003 0.000 0.271 386 R C 1.442 177.623 176.300 -0.199 0.000 1.078 386 R CA 0.481 56.512 56.100 -0.116 0.000 1.127 386 R CB 0.368 30.621 30.300 -0.077 0.000 1.038 386 R HN 0.802 nan 8.270 nan 0.000 0.500 387 A N 2.075 124.738 122.820 -0.263 0.000 1.884 387 A HA -0.217 4.101 4.320 -0.003 0.000 0.219 387 A C 2.145 179.274 177.584 -0.759 0.000 1.197 387 A CA 2.257 53.965 52.037 -0.550 0.000 0.637 387 A CB -1.505 17.228 19.000 -0.445 0.000 0.827 387 A HN 0.914 nan 8.150 nan 0.000 0.450 388 G N -1.037 107.577 108.800 -0.309 0.000 2.450 388 G HA2 0.005 3.963 3.960 -0.003 0.000 0.220 388 G HA3 0.005 3.963 3.960 -0.003 0.000 0.220 388 G C 1.686 176.564 174.900 -0.038 0.000 1.130 388 G CA 1.537 46.614 45.100 -0.039 0.000 0.760 388 G HN 0.884 nan 8.290 nan 0.000 0.557 389 A N 0.855 123.614 122.820 -0.102 0.000 1.872 389 A HA 0.067 4.385 4.320 -0.003 0.000 0.214 389 A C 2.296 179.831 177.584 -0.083 0.000 1.187 389 A CA 1.778 53.777 52.037 -0.064 0.000 0.614 389 A CB -0.324 18.637 19.000 -0.064 0.000 0.826 389 A HN 0.340 nan 8.150 nan 0.000 0.442 390 K N -1.027 119.257 120.400 -0.193 0.000 2.074 390 K HA -0.174 4.144 4.320 -0.003 0.000 0.209 390 K C 1.682 178.231 176.600 -0.084 0.000 1.048 390 K CA 1.707 57.879 56.287 -0.191 0.000 0.926 390 K CB -0.465 31.851 32.500 -0.305 0.000 0.713 390 K HN 0.463 nan 8.250 nan 0.000 0.444 391 F N 0.970 120.890 119.950 -0.049 0.000 2.102 391 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 391 F C 2.626 178.438 175.800 0.020 0.000 1.105 391 F CA 1.019 59.007 58.000 -0.020 0.000 1.239 391 F CB -1.234 37.756 39.000 -0.018 0.000 0.991 391 F HN 0.034 nan 8.300 nan 0.000 0.474 392 A N -0.393 122.548 122.820 0.202 0.000 1.855 392 A HA -0.166 4.152 4.320 -0.003 0.000 0.215 392 A C 2.296 179.937 177.584 0.095 0.000 1.191 392 A CA 2.287 54.400 52.037 0.126 0.000 0.613 392 A CB -1.403 17.648 19.000 0.085 0.000 0.829 392 A HN 0.340 nan 8.150 nan 0.000 0.442 393 T N 0.383 114.981 114.554 0.073 0.000 2.653 393 T HA -0.185 4.163 4.350 -0.003 0.000 0.268 393 T C 2.166 176.929 174.700 0.105 0.000 1.035 393 T CA 2.129 64.271 62.100 0.070 0.000 1.154 393 T CB -0.525 68.371 68.868 0.046 0.000 0.862 393 T HN 0.627 nan 8.240 nan 0.000 0.441 394 A N 1.659 124.555 122.820 0.127 0.000 1.877 394 A HA -0.142 4.176 4.320 -0.003 0.000 0.216 394 A C 2.154 179.832 177.584 0.158 0.000 1.186 394 A CA 1.808 53.942 52.037 0.161 0.000 0.620 394 A CB -0.709 18.410 19.000 0.197 0.000 0.822 394 A HN 0.377 nan 8.150 nan 0.000 0.443 395 D N -0.352 120.133 120.400 0.142 0.000 2.123 395 D HA -0.159 4.479 4.640 -0.003 0.000 0.196 395 D C 1.866 178.207 176.300 0.068 0.000 0.992 395 D CA 1.548 55.606 54.000 0.096 0.000 0.833 395 D CB -0.421 40.427 40.800 0.079 0.000 0.954 395 D HN 0.373 nan 8.370 nan 0.000 0.455 396 L N 1.326 122.593 121.223 0.074 0.000 2.017 396 L HA -0.085 4.253 4.340 -0.003 0.000 0.208 396 L C 2.113 179.023 176.870 0.068 0.000 1.073 396 L CA 1.419 56.290 54.840 0.052 0.000 0.745 396 L CB -0.627 41.463 42.059 0.052 0.000 0.894 396 L HN 0.150 nan 8.230 nan 0.000 0.432 397 I N -3.409 117.245 120.570 0.140 0.000 3.428 397 I HA 0.290 4.458 4.170 -0.003 0.000 0.286 397 I C 1.479 177.796 176.117 0.334 0.000 1.287 397 I CA 0.655 62.104 61.300 0.248 0.000 1.396 397 I CB -0.809 37.364 38.000 0.289 0.000 1.062 397 I HN 0.404 nan 8.210 nan 0.000 0.471 398 G N 2.314 111.228 108.800 0.189 0.000 2.143 398 G HA2 -0.206 3.753 3.960 -0.003 0.000 0.248 398 G HA3 -0.206 3.753 3.960 -0.003 0.000 0.248 398 G C 0.130 175.242 174.900 0.354 0.000 0.991 398 G CA 0.068 45.239 45.100 0.119 0.000 0.689 398 G HN 0.397 nan 8.290 nan 0.000 0.522 399 I N 0.500 121.288 120.570 0.364 0.000 2.662 399 I HA 0.047 4.216 4.170 -0.003 0.000 0.285 399 I C -0.205 176.048 176.117 0.226 0.000 1.161 399 I CA -1.470 60.036 61.300 0.344 0.000 1.415 399 I CB 0.212 38.401 38.000 0.315 0.000 1.385 399 I HN -0.101 nan 8.210 nan 0.000 0.552 400 P HA -0.166 nan 4.420 nan 0.000 0.218 400 P C -0.527 176.636 177.300 -0.229 0.000 1.154 400 P CA 1.720 64.800 63.100 -0.034 0.000 0.872 400 P CB 0.164 31.883 31.700 0.031 0.000 0.790 401 W N -1.322 120.051 121.300 0.122 0.000 2.915 401 W HA 0.431 5.088 4.660 -0.004 0.000 0.337 401 W C -0.411 176.175 176.519 0.111 0.000 1.102 401 W CA -0.653 56.747 57.345 0.092 0.000 1.224 401 W CB 1.492 30.997 29.460 0.075 0.000 1.416 401 W HN -0.310 nan 8.180 nan 0.000 0.503 402 Q N 2.776 122.794 119.800 0.363 0.000 2.345 402 Q HA 0.673 5.011 4.340 -0.003 0.000 0.268 402 Q C -0.877 175.280 176.000 0.262 0.000 1.054 402 Q CA -1.050 54.942 55.803 0.315 0.000 0.835 402 Q CB 2.766 31.730 28.738 0.376 0.000 1.339 402 Q HN 0.398 nan 8.270 nan 0.000 0.447 403 I N 2.111 122.847 120.570 0.277 0.000 2.382 403 I HA 0.255 4.423 4.170 -0.003 0.000 0.285 403 I C -0.469 175.858 176.117 0.350 0.000 1.007 403 I CA -0.504 60.925 61.300 0.216 0.000 1.142 403 I CB 0.830 38.902 38.000 0.119 0.000 1.289 403 I HN 0.492 nan 8.210 nan 0.000 0.453 404 H N 5.583 124.736 119.070 0.139 0.000 2.723 404 H HA 0.418 4.973 4.556 -0.002 0.000 0.294 404 H C -0.713 174.680 175.328 0.108 0.000 1.079 404 H CA -0.782 55.365 56.048 0.165 0.000 1.411 404 H CB 1.544 31.438 29.762 0.220 0.000 1.439 404 H HN 0.243 nan 8.280 nan 0.000 0.474 405 V N 3.417 123.443 119.914 0.186 0.000 2.487 405 V HA 0.633 4.751 4.120 -0.003 0.000 0.298 405 V C 0.385 176.527 176.094 0.079 0.000 1.028 405 V CA -0.548 61.814 62.300 0.104 0.000 0.860 405 V CB 1.690 33.546 31.823 0.055 0.000 0.991 405 V HN 1.018 nan 8.190 nan 0.000 0.427 406 G N 4.576 113.418 108.800 0.071 0.000 2.576 406 G HA2 0.554 4.512 3.960 -0.003 0.000 0.290 406 G HA3 0.554 4.512 3.960 -0.003 0.000 0.290 406 G C -2.563 172.364 174.900 0.045 0.000 1.442 406 G CA -0.577 44.555 45.100 0.053 0.000 0.792 406 G HN 0.373 nan 8.290 nan 0.000 0.491 407 P HA -0.173 nan 4.420 nan 0.000 0.216 407 P C 1.640 178.959 177.300 0.032 0.000 1.153 407 P CA 1.022 64.139 63.100 0.029 0.000 0.858 407 P CB 0.287 32.001 31.700 0.023 0.000 0.789 408 R N -0.399 120.125 120.500 0.040 0.000 2.096 408 R HA -0.082 4.256 4.340 -0.003 0.000 0.229 408 R C 2.792 179.116 176.300 0.039 0.000 1.134 408 R CA 2.043 58.168 56.100 0.040 0.000 0.917 408 R CB -1.489 28.841 30.300 0.050 0.000 0.832 408 R HN 0.246 nan 8.270 nan 0.000 0.430 409 G N 0.572 109.401 108.800 0.048 0.000 2.408 409 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.215 409 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.215 409 G C 1.334 176.254 174.900 0.034 0.000 1.156 409 G CA 0.242 45.368 45.100 0.043 0.000 0.793 409 G HN 0.170 nan 8.290 nan 0.000 0.535 410 L N 1.440 122.685 121.223 0.036 0.000 2.044 410 L HA 0.349 4.687 4.340 -0.003 0.000 0.205 410 L C 2.322 179.204 176.870 0.019 0.000 1.075 410 L CA 1.750 56.606 54.840 0.026 0.000 0.747 410 L CB -0.596 41.480 42.059 0.027 0.000 0.903 410 L HN 0.121 nan 8.230 nan 0.000 0.435 411 A N -0.368 122.464 122.820 0.020 0.000 2.711 411 A HA 0.085 4.403 4.320 -0.003 0.000 0.242 411 A C 1.236 178.830 177.584 0.016 0.000 1.607 411 A CA 0.763 52.810 52.037 0.016 0.000 1.370 411 A CB -0.927 18.083 19.000 0.016 0.000 0.934 411 A HN 0.631 nan 8.150 nan 0.000 0.628 412 E N -1.143 119.066 120.200 0.015 0.000 2.436 412 E HA 0.075 4.423 4.350 -0.003 0.000 0.167 412 E C 0.642 177.249 176.600 0.011 0.000 0.898 412 E CA 0.843 57.251 56.400 0.013 0.000 1.354 412 E CB -0.241 29.469 29.700 0.016 0.000 1.442 412 E HN 1.230 nan 8.360 nan 0.000 0.671 413 G N 2.205 111.012 108.800 0.011 0.000 2.130 413 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.216 413 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.216 413 G C -0.143 174.762 174.900 0.008 0.000 0.999 413 G CA 0.534 45.639 45.100 0.007 0.000 0.686 413 G HN 0.044 nan 8.290 nan 0.000 0.515 414 K N -0.064 120.345 120.400 0.015 0.000 2.426 414 K HA 0.788 5.106 4.320 -0.003 0.000 0.251 414 K C 0.165 176.782 176.600 0.028 0.000 0.941 414 K CA -0.467 55.831 56.287 0.017 0.000 0.808 414 K CB 2.941 35.452 32.500 0.018 0.000 1.265 414 K HN 0.805 nan 8.250 nan 0.000 0.432 415 V N -2.335 117.594 119.914 0.026 0.000 3.113 415 V HA 0.564 4.682 4.120 -0.003 0.000 0.316 415 V C -0.342 175.776 176.094 0.041 0.000 1.125 415 V CA -0.946 61.381 62.300 0.045 0.000 1.026 415 V CB 2.160 34.005 31.823 0.036 0.000 1.080 415 V HN 0.788 nan 8.190 nan 0.000 0.444 416 E N 0.860 121.096 120.200 0.060 0.000 2.183 416 E HA 0.580 4.928 4.350 -0.003 0.000 0.271 416 E C -1.923 174.654 176.600 -0.037 0.000 0.919 416 E CA -0.903 55.499 56.400 0.003 0.000 0.781 416 E CB 2.062 31.754 29.700 -0.013 0.000 1.140 416 E HN 0.708 nan 8.360 nan 0.000 0.402 417 L N 4.726 125.932 121.223 -0.027 0.000 2.298 417 L HA 0.389 4.727 4.340 -0.003 0.000 0.284 417 L C -1.040 175.871 176.870 0.069 0.000 1.013 417 L CA -0.232 54.631 54.840 0.037 0.000 0.824 417 L CB 1.060 43.141 42.059 0.037 0.000 1.221 417 L HN 0.359 nan 8.230 nan 0.000 0.418 418 K N 5.209 125.640 120.400 0.052 0.000 2.394 418 K HA 0.426 4.745 4.320 -0.003 0.000 0.260 418 K C -0.575 176.079 176.600 0.090 0.000 0.967 418 K CA -0.754 55.533 56.287 -0.001 0.000 0.855 418 K CB 1.036 33.412 32.500 -0.207 0.000 1.101 418 K HN 0.650 nan 8.250 nan 0.000 0.433 419 R N 2.990 123.470 120.500 -0.033 0.000 2.298 419 R HA 0.057 4.395 4.340 -0.003 0.000 0.310 419 R C 1.047 177.184 176.300 -0.271 0.000 1.068 419 R CA -0.169 55.679 56.100 -0.419 0.000 0.957 419 R CB 0.687 30.660 30.300 -0.544 0.000 1.003 419 R HN 0.578 nan 8.270 nan 0.000 0.454 420 R N 2.194 122.523 120.500 -0.285 0.000 2.115 420 R HA -0.087 4.251 4.340 -0.003 0.000 0.226 420 R C 1.689 177.901 176.300 -0.145 0.000 1.100 420 R CA 2.187 58.200 56.100 -0.145 0.000 0.980 420 R CB -0.231 30.018 30.300 -0.086 0.000 0.875 420 R HN 0.776 nan 8.270 nan 0.000 0.445 421 S N 0.011 115.591 115.700 -0.200 0.000 2.382 421 S HA -0.144 4.324 4.470 -0.003 0.000 0.228 421 S C 1.017 175.545 174.600 -0.120 0.000 1.027 421 S CA 1.363 59.472 58.200 -0.152 0.000 0.991 421 S CB -0.239 62.860 63.200 -0.168 0.000 0.823 421 S HN 0.622 nan 8.310 nan 0.000 0.469 422 D N -1.600 118.725 120.400 -0.124 0.000 2.510 422 D HA 0.296 4.934 4.640 -0.003 0.000 0.234 422 D C 1.226 177.480 176.300 -0.076 0.000 1.178 422 D CA 0.431 54.378 54.000 -0.088 0.000 0.816 422 D CB -0.338 40.419 40.800 -0.073 0.000 1.143 422 D HN 0.627 nan 8.370 nan 0.000 0.526 423 G N 0.354 109.100 108.800 -0.089 0.000 2.143 423 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.249 423 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.249 423 G C 0.550 175.414 174.900 -0.061 0.000 0.981 423 G CA 0.053 45.109 45.100 -0.073 0.000 0.665 423 G HN 0.904 nan 8.290 nan 0.000 0.528 424 A N 0.577 123.364 122.820 -0.056 0.000 2.537 424 A HA 0.533 4.851 4.320 -0.003 0.000 0.260 424 A C 0.977 178.560 177.584 -0.002 0.000 1.082 424 A CA 0.486 52.511 52.037 -0.019 0.000 0.765 424 A CB 0.101 19.103 19.000 0.003 0.000 1.019 424 A HN 0.551 nan 8.150 nan 0.000 0.507 425 R N 1.739 122.232 120.500 -0.011 0.000 2.536 425 R HA 0.614 4.952 4.340 -0.003 0.000 0.279 425 R C -0.301 176.005 176.300 0.009 0.000 1.001 425 R CA -0.438 55.650 56.100 -0.021 0.000 1.027 425 R CB 1.524 31.798 30.300 -0.044 0.000 1.096 425 R HN 0.881 nan 8.270 nan 0.000 0.502 426 E N 1.344 121.549 120.200 0.008 0.000 2.363 426 E HA 0.170 4.518 4.350 -0.003 0.000 0.281 426 E C -1.454 175.148 176.600 0.003 0.000 0.953 426 E CA -0.582 55.826 56.400 0.014 0.000 0.778 426 E CB 1.927 31.647 29.700 0.033 0.000 1.220 426 E HN 0.512 nan 8.360 nan 0.000 0.431 427 N N 3.502 122.204 118.700 0.005 0.000 2.421 427 N HA 0.457 5.195 4.740 -0.003 0.000 0.285 427 N C -0.917 174.593 175.510 0.001 0.000 1.027 427 N CA -0.237 52.817 53.050 0.006 0.000 0.918 427 N CB 1.317 39.810 38.487 0.010 0.000 1.152 427 N HN 0.306 nan 8.380 nan 0.000 0.485 428 L N 1.155 122.377 121.223 -0.002 0.000 2.422 428 L HA 0.512 4.850 4.340 -0.003 0.000 0.264 428 L C 0.055 176.921 176.870 -0.007 0.000 0.984 428 L CA -0.924 53.910 54.840 -0.010 0.000 0.819 428 L CB 1.871 43.916 42.059 -0.024 0.000 1.330 428 L HN 0.453 nan 8.230 nan 0.000 0.410 429 A N 2.020 124.835 122.820 -0.009 0.000 2.511 429 A HA 0.228 4.547 4.320 -0.003 0.000 0.242 429 A C 1.035 178.611 177.584 -0.013 0.000 1.069 429 A CA -0.063 51.969 52.037 -0.008 0.000 0.763 429 A CB 0.099 19.094 19.000 -0.009 0.000 1.001 429 A HN 0.917 nan 8.150 nan 0.000 0.498 430 L N 0.658 121.875 121.223 -0.010 0.000 2.549 430 L HA 0.109 4.447 4.340 -0.003 0.000 0.229 430 L C 1.779 178.636 176.870 -0.023 0.000 1.158 430 L CA 1.641 56.473 54.840 -0.015 0.000 0.842 430 L CB -0.256 41.797 42.059 -0.010 0.000 0.952 430 L HN 0.593 nan 8.230 nan 0.000 0.452 431 A N 0.382 123.189 122.820 -0.022 0.000 2.021 431 A HA -0.046 4.272 4.320 -0.003 0.000 0.216 431 A C 1.646 179.211 177.584 -0.031 0.000 1.163 431 A CA 1.065 53.087 52.037 -0.025 0.000 0.676 431 A CB -0.248 18.740 19.000 -0.020 0.000 0.818 431 A HN 0.531 nan 8.150 nan 0.000 0.453 432 D N -0.582 119.799 120.400 -0.032 0.000 2.333 432 D HA -0.005 4.633 4.640 -0.003 0.000 0.208 432 D C 1.712 177.979 176.300 -0.055 0.000 0.984 432 D CA 0.710 54.687 54.000 -0.039 0.000 0.873 432 D CB -0.301 40.479 40.800 -0.033 0.000 0.935 432 D HN 0.192 nan 8.370 nan 0.000 0.521 433 V N 0.729 120.609 119.914 -0.057 0.000 2.453 433 V HA -0.201 3.917 4.120 -0.003 0.000 0.247 433 V C 2.243 178.277 176.094 -0.098 0.000 1.048 433 V CA 1.118 63.370 62.300 -0.080 0.000 1.049 433 V CB -0.132 31.652 31.823 -0.064 0.000 0.672 433 V HN 0.017 nan 8.190 nan 0.000 0.457 434 V N 0.936 120.804 119.914 -0.078 0.000 2.324 434 V HA -0.283 3.835 4.120 -0.003 0.000 0.250 434 V C 2.806 178.849 176.094 -0.086 0.000 1.060 434 V CA 2.226 64.478 62.300 -0.079 0.000 1.042 434 V CB -1.584 30.201 31.823 -0.063 0.000 0.650 434 V HN 0.628 nan 8.190 nan 0.000 0.450 435 A N -0.358 122.416 122.820 -0.077 0.000 1.930 435 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 435 A C 2.345 179.873 177.584 -0.093 0.000 1.175 435 A CA 1.332 53.325 52.037 -0.072 0.000 0.627 435 A CB -0.475 18.491 19.000 -0.056 0.000 0.815 435 A HN 0.356 nan 8.150 nan 0.000 0.443 436 R N -0.638 119.791 120.500 -0.119 0.000 2.127 436 R HA -0.037 4.301 4.340 -0.003 0.000 0.238 436 R C 1.680 177.842 176.300 -0.231 0.000 1.134 436 R CA 1.241 57.242 56.100 -0.165 0.000 0.975 436 R CB -0.709 29.474 30.300 -0.194 0.000 0.865 436 R HN 0.601 nan 8.270 nan 0.000 0.447 437 L N -0.542 120.545 121.223 -0.228 0.000 2.515 437 L HA 0.053 4.391 4.340 -0.003 0.000 0.223 437 L C 1.229 178.012 176.870 -0.144 0.000 1.079 437 L CA 0.367 55.049 54.840 -0.264 0.000 0.857 437 L CB 0.066 41.961 42.059 -0.272 0.000 1.050 437 L HN 0.100 nan 8.230 nan 0.000 0.476 438 T N 0.000 114.493 114.554 -0.102 0.000 3.816 438 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 438 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 438 T CB 0.000 68.836 68.868 -0.054 0.000 0.612 438 T HN 0.000 nan 8.240 nan 0.000 0.658