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 3hn6_1_A DATA FIRST_RESID -2 DATA SEQUENCE PGSMRLIIRP TYEDISKWAA NHVAQKINEF SPTKENPFIL GLPTGSSPIG DATA SEQUENCE MYKNLIELNK NKKISFQNVI TFNMDEYIGI EENHPESYHS FMWNNFFSHI DATA SEQUENCE DIKKENINIL NGNASNLKKE CEEYEKKIKS FGGIMLFVGG IGPDGHIAFN DATA SEQUENCE EPGSSLTSRT RIKTLTQDTI IANSRFFEGD VNKVPKNALT VGIGTIMDSQ DATA SEQUENCE EVLIIVNGHN KARALKHAIE KGVNHMWTIS ALQLHKNAII VSDKNATYEL DATA SEQUENCE KVGTVEYFND IERKNFNNDL K 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.333 177.300 0.056 0.000 1.155 -2 P CA 0.000 63.136 63.100 0.060 0.000 0.800 -2 P CB 0.000 31.734 31.700 0.057 0.000 0.726 -1 G N 1.310 110.152 108.800 0.070 0.000 2.131 -1 G HA2 0.053 4.017 3.960 0.006 0.000 0.223 -1 G HA3 0.053 4.017 3.960 0.006 0.000 0.223 -1 G C -0.018 174.932 174.900 0.083 0.000 0.990 -1 G CA 0.425 45.566 45.100 0.069 0.000 0.671 -1 G HN 1.187 nan 8.290 nan 0.000 0.521 0 S N -1.284 114.478 115.700 0.104 0.000 2.685 0 S HA 0.788 5.262 4.470 0.006 0.000 0.282 0 S C 0.133 174.829 174.600 0.159 0.000 1.159 0 S CA -0.117 58.168 58.200 0.140 0.000 0.833 0 S CB 1.718 65.015 63.200 0.161 0.000 1.151 0 S HN 1.112 nan 8.310 nan 0.000 0.485 1 M N 1.324 121.038 119.600 0.190 0.000 2.252 1 M HA 0.223 4.706 4.480 0.006 0.000 0.329 1 M C -0.351 176.033 176.300 0.141 0.000 1.101 1 M CA 0.397 55.778 55.300 0.135 0.000 1.117 1 M CB 0.177 32.833 32.600 0.094 0.000 1.563 1 M HN 0.735 nan 8.290 nan 0.000 0.445 2 R N 3.356 123.857 120.500 0.001 0.000 2.664 2 R HA 0.687 5.031 4.340 0.006 0.000 0.286 2 R C -1.468 174.646 176.300 -0.311 0.000 0.967 2 R CA -0.940 55.127 56.100 -0.055 0.000 0.933 2 R CB 1.609 31.902 30.300 -0.011 0.000 1.146 2 R HN 0.608 nan 8.270 nan 0.000 0.468 3 L N 3.504 124.489 121.223 -0.396 0.000 2.406 3 L HA 0.445 4.788 4.340 0.006 0.000 0.270 3 L C -1.486 175.186 176.870 -0.330 0.000 0.982 3 L CA -0.564 53.986 54.840 -0.483 0.000 0.843 3 L CB 1.546 43.134 42.059 -0.784 0.000 1.225 3 L HN 0.487 nan 8.230 nan 0.000 0.412 4 I N 6.624 126.931 120.570 -0.438 0.000 2.307 4 I HA 0.367 4.541 4.170 0.006 0.000 0.289 4 I C -0.044 175.827 176.117 -0.409 0.000 1.021 4 I CA -0.421 60.564 61.300 -0.524 0.000 1.224 4 I CB 0.972 38.315 38.000 -1.095 0.000 1.376 4 I HN 0.528 nan 8.210 nan 0.000 0.470 5 I N 6.849 127.260 120.570 -0.265 0.000 2.339 5 I HA 0.414 4.588 4.170 0.006 0.000 0.290 5 I C 0.342 176.363 176.117 -0.160 0.000 0.994 5 I CA -0.487 60.705 61.300 -0.179 0.000 1.191 5 I CB 0.920 38.862 38.000 -0.097 0.000 1.343 5 I HN 0.394 nan 8.210 nan 0.000 0.458 6 R N 6.024 126.440 120.500 -0.141 0.000 2.888 6 R HA 0.442 4.786 4.340 0.006 0.000 0.266 6 R C -2.067 174.200 176.300 -0.056 0.000 1.020 6 R CA -1.982 54.061 56.100 -0.096 0.000 0.963 6 R CB 1.129 31.369 30.300 -0.100 0.000 1.197 6 R HN 0.159 nan 8.270 nan 0.000 0.481 7 P HA -0.114 nan 4.420 nan 0.000 0.214 7 P C 0.485 177.778 177.300 -0.012 0.000 1.162 7 P CA 1.673 64.765 63.100 -0.014 0.000 0.879 7 P CB 0.220 31.916 31.700 -0.006 0.000 0.786 8 T N -6.121 108.429 114.554 -0.006 0.000 2.907 8 T HA 0.271 4.625 4.350 0.006 0.000 0.290 8 T C 0.495 175.221 174.700 0.042 0.000 1.066 8 T CA -0.699 61.413 62.100 0.020 0.000 1.012 8 T CB 0.497 69.383 68.868 0.031 0.000 1.184 8 T HN -0.100 nan 8.240 nan 0.000 0.522 9 Y N 1.097 121.369 120.300 -0.047 0.000 2.193 9 Y HA -0.107 4.446 4.550 0.005 0.000 0.285 9 Y C 2.159 178.044 175.900 -0.024 0.000 1.166 9 Y CA 2.169 60.244 58.100 -0.042 0.000 1.181 9 Y CB -0.422 38.013 38.460 -0.041 0.000 0.976 9 Y HN 0.794 nan 8.280 nan 0.000 0.520 10 E N 0.320 120.490 120.200 -0.049 0.000 2.051 10 E HA -0.179 4.175 4.350 0.006 0.000 0.192 10 E C 1.895 178.426 176.600 -0.113 0.000 0.991 10 E CA 1.607 57.944 56.400 -0.105 0.000 0.799 10 E CB -0.365 29.333 29.700 -0.003 0.000 0.748 10 E HN 0.522 nan 8.360 nan 0.000 0.449 11 D N 0.333 120.698 120.400 -0.059 0.000 2.104 11 D HA -0.154 4.489 4.640 0.006 0.000 0.194 11 D C 2.139 178.428 176.300 -0.019 0.000 0.994 11 D CA 1.360 55.344 54.000 -0.026 0.000 0.830 11 D CB -0.400 40.392 40.800 -0.015 0.000 0.959 11 D HN 0.394 nan 8.370 nan 0.000 0.452 12 I N -1.017 119.505 120.570 -0.080 0.000 2.439 12 I HA -0.129 4.045 4.170 0.006 0.000 0.251 12 I C 2.000 178.067 176.117 -0.083 0.000 1.139 12 I CA 0.936 62.198 61.300 -0.064 0.000 1.438 12 I CB -0.236 37.701 38.000 -0.106 0.000 1.085 12 I HN -0.247 nan 8.210 nan 0.000 0.427 13 S N 1.234 116.773 115.700 -0.269 0.000 2.368 13 S HA -0.167 4.307 4.470 0.006 0.000 0.225 13 S C 2.010 176.530 174.600 -0.135 0.000 1.030 13 S CA 1.634 59.652 58.200 -0.304 0.000 0.999 13 S CB -0.310 62.586 63.200 -0.507 0.000 0.844 13 S HN 0.501 nan 8.310 nan 0.000 0.459 14 K N -0.362 119.990 120.400 -0.079 0.000 2.062 14 K HA -0.134 4.190 4.320 0.006 0.000 0.205 14 K C 1.979 178.584 176.600 0.009 0.000 1.051 14 K CA 1.071 57.337 56.287 -0.035 0.000 0.941 14 K CB -0.253 32.235 32.500 -0.019 0.000 0.719 14 K HN 0.458 nan 8.250 nan 0.000 0.440 15 W N 1.267 122.510 121.300 -0.094 0.000 2.338 15 W HA -0.223 4.441 4.660 0.006 0.000 0.304 15 W C 1.983 178.478 176.519 -0.040 0.000 1.212 15 W CA 2.469 59.776 57.345 -0.063 0.000 1.264 15 W CB -0.216 29.197 29.460 -0.078 0.000 1.142 15 W HN 0.210 nan 8.180 nan 0.000 0.512 16 A N 0.280 123.241 122.820 0.235 0.000 1.898 16 A HA -0.041 4.283 4.320 0.006 0.000 0.216 16 A C 2.042 179.606 177.584 -0.033 0.000 1.181 16 A CA 2.299 54.418 52.037 0.137 0.000 0.620 16 A CB -1.519 17.526 19.000 0.075 0.000 0.819 16 A HN 0.354 nan 8.150 nan 0.000 0.442 17 A N 0.489 123.266 122.820 -0.071 0.000 1.883 17 A HA -0.228 4.096 4.320 0.006 0.000 0.217 17 A C 1.923 179.439 177.584 -0.113 0.000 1.186 17 A CA 1.928 53.920 52.037 -0.075 0.000 0.624 17 A CB -0.708 18.258 19.000 -0.057 0.000 0.822 17 A HN 0.535 nan 8.150 nan 0.000 0.444 18 N N -0.965 117.629 118.700 -0.176 0.000 2.149 18 N HA -0.179 4.565 4.740 0.006 0.000 0.188 18 N C 1.614 176.935 175.510 -0.315 0.000 1.019 18 N CA 1.809 54.713 53.050 -0.243 0.000 0.857 18 N CB -0.648 37.661 38.487 -0.296 0.000 0.997 18 N HN 0.828 nan 8.380 nan 0.000 0.426 19 H N 0.470 119.233 119.070 -0.512 0.000 2.363 19 H HA 0.073 4.633 4.556 0.006 0.000 0.301 19 H C 1.892 177.068 175.328 -0.255 0.000 1.074 19 H CA 1.241 56.988 56.048 -0.500 0.000 1.354 19 H CB -0.099 29.213 29.762 -0.751 0.000 1.397 19 H HN -0.110 nan 8.280 nan 0.000 0.516 20 V N 0.933 120.754 119.914 -0.156 0.000 2.255 20 V HA -0.322 3.802 4.120 0.006 0.000 0.247 20 V C 2.747 178.677 176.094 -0.273 0.000 1.051 20 V CA 1.909 64.114 62.300 -0.158 0.000 1.018 20 V CB -1.359 30.442 31.823 -0.037 0.000 0.641 20 V HN 0.707 nan 8.190 nan 0.000 0.445 21 A N -0.519 122.165 122.820 -0.227 0.000 1.908 21 A HA -0.339 3.984 4.320 0.006 0.000 0.218 21 A C 2.299 179.719 177.584 -0.274 0.000 1.181 21 A CA 2.328 54.215 52.037 -0.250 0.000 0.627 21 A CB -0.651 18.242 19.000 -0.178 0.000 0.818 21 A HN 0.670 nan 8.150 nan 0.000 0.445 22 Q N -0.620 119.011 119.800 -0.282 0.000 2.084 22 Q HA -0.232 4.112 4.340 0.006 0.000 0.202 22 Q C 1.794 177.642 176.000 -0.253 0.000 0.978 22 Q CA 1.715 57.363 55.803 -0.257 0.000 0.844 22 Q CB -0.147 28.424 28.738 -0.278 0.000 0.898 22 Q HN 0.475 nan 8.270 nan 0.000 0.426 23 K N 0.529 120.724 120.400 -0.340 0.000 2.057 23 K HA -0.094 4.230 4.320 0.006 0.000 0.207 23 K C 2.146 178.601 176.600 -0.241 0.000 1.049 23 K CA 1.218 57.367 56.287 -0.229 0.000 0.931 23 K CB -0.294 32.090 32.500 -0.194 0.000 0.714 23 K HN 0.391 nan 8.250 nan 0.000 0.440 24 I N 1.618 121.874 120.570 -0.523 0.000 2.252 24 I HA -0.252 3.922 4.170 0.006 0.000 0.245 24 I C 1.799 177.795 176.117 -0.201 0.000 1.102 24 I CA 0.895 61.830 61.300 -0.609 0.000 1.385 24 I CB -0.325 37.198 38.000 -0.795 0.000 1.064 24 I HN 0.127 nan 8.210 nan 0.000 0.414 25 N N 0.902 119.486 118.700 -0.193 0.000 2.188 25 N HA -0.163 4.581 4.740 0.006 0.000 0.184 25 N C 1.718 177.198 175.510 -0.050 0.000 1.018 25 N CA 1.254 54.234 53.050 -0.118 0.000 0.858 25 N CB -0.174 38.235 38.487 -0.130 0.000 0.989 25 N HN 0.445 nan 8.380 nan 0.000 0.426 26 E N -0.492 119.693 120.200 -0.025 0.000 2.107 26 E HA -0.087 4.266 4.350 0.006 0.000 0.191 26 E C 1.470 178.122 176.600 0.087 0.000 0.982 26 E CA 0.379 56.789 56.400 0.017 0.000 0.809 26 E CB -0.131 29.578 29.700 0.015 0.000 0.756 26 E HN 0.266 nan 8.360 nan 0.000 0.459 27 F N 1.350 121.310 119.950 0.017 0.000 2.186 27 F HA -0.054 4.476 4.527 0.006 0.000 0.299 27 F C 0.866 176.692 175.800 0.044 0.000 1.090 27 F CA 1.260 59.311 58.000 0.085 0.000 1.307 27 F CB 0.244 39.401 39.000 0.261 0.000 1.019 27 F HN -0.229 nan 8.300 nan 0.000 0.489 28 S N 1.048 116.787 115.700 0.064 0.000 3.578 28 S HA -0.110 4.364 4.470 0.006 0.000 0.449 28 S C -2.342 172.216 174.600 -0.069 0.000 0.853 28 S CA 0.016 58.189 58.200 -0.044 0.000 1.348 28 S CB -1.325 61.814 63.200 -0.102 0.000 0.907 28 S HN 0.366 nan 8.310 nan 0.000 0.627 29 P HA 0.431 nan 4.420 nan 0.000 0.274 29 P C 0.028 177.365 177.300 0.063 0.000 1.237 29 P CA -0.141 63.084 63.100 0.208 0.000 0.793 29 P CB 1.033 32.951 31.700 0.363 0.000 0.977 30 T N -4.028 110.561 114.554 0.059 0.000 2.887 30 T HA 0.588 4.942 4.350 0.006 0.000 0.292 30 T C 1.364 176.089 174.700 0.042 0.000 1.087 30 T CA -0.219 61.896 62.100 0.025 0.000 1.009 30 T CB 0.938 69.802 68.868 -0.006 0.000 1.203 30 T HN 0.286 nan 8.240 nan 0.000 0.518 31 K N 0.657 121.072 120.400 0.025 0.000 2.077 31 K HA -0.214 4.109 4.320 0.006 0.000 0.213 31 K C 1.832 178.455 176.600 0.039 0.000 1.051 31 K CA 2.712 59.014 56.287 0.026 0.000 0.929 31 K CB -1.596 30.916 32.500 0.019 0.000 0.715 31 K HN 0.861 nan 8.250 nan 0.000 0.451 32 E N -0.115 120.108 120.200 0.039 0.000 2.274 32 E HA 0.028 4.382 4.350 0.006 0.000 0.194 32 E C 0.449 177.092 176.600 0.072 0.000 0.996 32 E CA 0.571 57.001 56.400 0.050 0.000 0.840 32 E CB 0.383 30.102 29.700 0.033 0.000 0.772 32 E HN 0.504 nan 8.360 nan 0.000 0.491 33 N N 0.693 119.442 118.700 0.081 0.000 2.711 33 N HA 0.142 4.886 4.740 0.006 0.000 0.263 33 N C -2.849 172.819 175.510 0.264 0.000 1.667 33 N CA -1.066 52.070 53.050 0.143 0.000 0.785 33 N CB 1.526 40.045 38.487 0.055 0.000 1.231 33 N HN 0.016 nan 8.380 nan 0.000 0.503 34 P HA 0.210 nan 4.420 nan 0.000 0.278 34 P C -0.655 176.747 177.300 0.171 0.000 1.258 34 P CA -0.409 62.785 63.100 0.157 0.000 0.811 34 P CB 1.140 32.816 31.700 -0.039 0.000 1.063 35 F N 1.959 121.904 119.950 -0.008 0.000 2.410 35 F HA 0.315 4.846 4.527 0.006 0.000 0.348 35 F C 0.066 175.755 175.800 -0.185 0.000 1.106 35 F CA -0.624 57.237 58.000 -0.233 0.000 1.163 35 F CB 0.431 39.332 39.000 -0.164 0.000 1.129 35 F HN 0.048 nan 8.300 nan 0.000 0.516 36 I N 7.895 128.138 120.570 -0.545 0.000 2.312 36 I HA 0.284 4.457 4.170 0.006 0.000 0.290 36 I C -0.882 175.131 176.117 -0.173 0.000 1.008 36 I CA -0.833 60.322 61.300 -0.242 0.000 1.226 36 I CB 0.760 38.656 38.000 -0.174 0.000 1.371 36 I HN 0.426 nan 8.210 nan 0.000 0.468 37 L N 6.093 127.376 121.223 0.099 0.000 2.356 37 L HA 0.816 5.160 4.340 0.006 0.000 0.277 37 L C 0.100 176.950 176.870 -0.034 0.000 0.996 37 L CA 0.011 54.955 54.840 0.173 0.000 0.822 37 L CB 1.802 44.064 42.059 0.338 0.000 1.256 37 L HN 0.644 nan 8.230 nan 0.000 0.413 38 G N 5.471 114.061 108.800 -0.350 0.000 2.367 38 G HA2 0.648 4.612 3.960 0.006 0.000 0.314 38 G HA3 0.648 4.612 3.960 0.006 0.000 0.314 38 G C -1.319 173.347 174.900 -0.391 0.000 1.130 38 G CA -0.499 44.011 45.100 -0.983 0.000 0.864 38 G HN 0.599 nan 8.290 nan 0.000 0.486 39 L N 2.690 123.886 121.223 -0.045 0.000 2.388 39 L HA 0.562 4.905 4.340 0.006 0.000 0.264 39 L C -2.273 174.743 176.870 0.243 0.000 0.998 39 L CA -2.006 52.938 54.840 0.172 0.000 0.817 39 L CB 3.423 45.590 42.059 0.180 0.000 1.338 39 L HN 0.384 nan 8.230 nan 0.000 0.414 40 P HA 0.463 nan 4.420 nan 0.000 0.288 40 P C -1.058 176.188 177.300 -0.090 0.000 1.297 40 P CA -0.402 62.702 63.100 0.007 0.000 0.864 40 P CB 2.067 33.739 31.700 -0.046 0.000 1.237 41 T N -3.995 110.322 114.554 -0.396 0.000 2.735 41 T HA 0.773 5.126 4.350 0.006 0.000 0.262 41 T C 0.423 174.754 174.700 -0.615 0.000 0.955 41 T CA -0.155 61.485 62.100 -0.767 0.000 1.022 41 T CB 0.323 68.238 68.868 -1.588 0.000 1.455 41 T HN 0.838 nan 8.240 nan 0.000 0.583 42 G N 0.018 108.340 108.800 -0.798 0.000 2.655 42 G HA2 -0.020 3.944 3.960 0.006 0.000 0.680 42 G HA3 -0.020 3.944 3.960 0.006 0.000 0.680 42 G C 0.701 175.582 174.900 -0.033 0.000 1.302 42 G CA 0.604 45.509 45.100 -0.324 0.000 0.872 42 G HN 1.799 nan 8.290 nan 0.000 0.540 43 S N -0.947 114.791 115.700 0.063 0.000 2.428 43 S HA 0.004 4.477 4.470 0.006 0.000 0.230 43 S C 2.416 177.070 174.600 0.090 0.000 1.014 43 S CA 2.028 60.295 58.200 0.111 0.000 0.957 43 S CB -0.248 62.998 63.200 0.076 0.000 0.784 43 S HN 1.362 nan 8.310 nan 0.000 0.499 44 S N 3.364 119.093 115.700 0.049 0.000 2.365 44 S HA -0.028 4.445 4.470 0.006 0.000 0.225 44 S C -0.615 174.062 174.600 0.128 0.000 1.039 44 S CA 1.675 59.934 58.200 0.099 0.000 1.033 44 S CB -1.211 61.997 63.200 0.013 0.000 0.887 44 S HN 0.663 nan 8.310 nan 0.000 0.447 45 P HA 0.238 nan 4.420 nan 0.000 0.255 45 P C 1.083 178.228 177.300 -0.257 0.000 1.248 45 P CA 0.270 63.207 63.100 -0.272 0.000 0.807 45 P CB -0.144 31.256 31.700 -0.500 0.000 1.150 46 I N 0.748 121.379 120.570 0.102 0.000 2.127 46 I HA -0.216 3.958 4.170 0.006 0.000 0.241 46 I C 2.679 178.841 176.117 0.074 0.000 1.075 46 I CA 1.966 63.369 61.300 0.172 0.000 1.334 46 I CB -1.256 36.864 38.000 0.200 0.000 1.040 46 I HN 0.017 nan 8.210 nan 0.000 0.405 47 G N 0.472 109.330 108.800 0.096 0.000 2.556 47 G HA2 -0.390 3.574 3.960 0.006 0.000 0.220 47 G HA3 -0.390 3.574 3.960 0.006 0.000 0.220 47 G C 1.730 176.529 174.900 -0.168 0.000 1.156 47 G CA 1.327 46.359 45.100 -0.114 0.000 0.766 47 G HN 0.369 nan 8.290 nan 0.000 0.583 48 M N -1.054 118.390 119.600 -0.261 0.000 2.117 48 M HA -0.054 4.430 4.480 0.006 0.000 0.262 48 M C 2.456 178.620 176.300 -0.226 0.000 1.065 48 M CA 1.413 56.543 55.300 -0.284 0.000 1.114 48 M CB -0.180 32.176 32.600 -0.407 0.000 1.361 48 M HN 0.289 nan 8.290 nan 0.000 0.408 49 Y N 1.007 121.161 120.300 -0.243 0.000 2.128 49 Y HA -0.233 4.321 4.550 0.006 0.000 0.284 49 Y C 2.391 178.241 175.900 -0.084 0.000 1.154 49 Y CA 1.588 59.496 58.100 -0.319 0.000 1.149 49 Y CB -0.983 37.238 38.460 -0.398 0.000 0.976 49 Y HN 0.250 nan 8.280 nan 0.000 0.505 50 K N -0.057 120.383 120.400 0.067 0.000 2.009 50 K HA -0.192 4.132 4.320 0.006 0.000 0.210 50 K C 1.892 178.517 176.600 0.042 0.000 1.049 50 K CA 1.530 57.835 56.287 0.029 0.000 0.929 50 K CB -0.261 32.243 32.500 0.008 0.000 0.714 50 K HN 0.312 nan 8.250 nan 0.000 0.440 51 N N 0.868 119.578 118.700 0.016 0.000 2.166 51 N HA -0.149 4.595 4.740 0.006 0.000 0.186 51 N C 1.879 177.432 175.510 0.072 0.000 1.019 51 N CA 1.074 54.135 53.050 0.018 0.000 0.856 51 N CB -0.086 38.386 38.487 -0.026 0.000 0.993 51 N HN 0.152 nan 8.380 nan 0.000 0.426 52 L N 0.783 122.088 121.223 0.137 0.000 2.072 52 L HA -0.061 4.282 4.340 0.006 0.000 0.205 52 L C 2.244 179.296 176.870 0.304 0.000 1.079 52 L CA 0.608 55.612 54.840 0.273 0.000 0.752 52 L CB -0.277 42.052 42.059 0.450 0.000 0.906 52 L HN 0.071 nan 8.230 nan 0.000 0.436 53 I N 0.373 121.096 120.570 0.255 0.000 2.163 53 I HA -0.325 3.848 4.170 0.006 0.000 0.243 53 I C 3.138 179.324 176.117 0.114 0.000 1.085 53 I CA 1.852 63.245 61.300 0.154 0.000 1.347 53 I CB -0.735 37.310 38.000 0.076 0.000 1.044 53 I HN 0.354 nan 8.210 nan 0.000 0.408 54 E N 1.177 121.429 120.200 0.087 0.000 2.058 54 E HA -0.226 4.127 4.350 0.006 0.000 0.194 54 E C 2.059 178.693 176.600 0.058 0.000 0.997 54 E CA 1.648 58.084 56.400 0.060 0.000 0.801 54 E CB -1.153 28.570 29.700 0.039 0.000 0.746 54 E HN 0.523 nan 8.360 nan 0.000 0.450 55 L N 0.663 121.927 121.223 0.068 0.000 2.083 55 L HA -0.191 4.152 4.340 0.006 0.000 0.209 55 L C 2.828 179.731 176.870 0.056 0.000 1.083 55 L CA 1.766 56.634 54.840 0.047 0.000 0.752 55 L CB -0.320 41.761 42.059 0.037 0.000 0.899 55 L HN 0.500 nan 8.230 nan 0.000 0.433 56 N N 0.416 119.186 118.700 0.117 0.000 2.142 56 N HA -0.205 4.539 4.740 0.006 0.000 0.186 56 N C 1.796 177.349 175.510 0.072 0.000 1.023 56 N CA 1.211 54.336 53.050 0.126 0.000 0.852 56 N CB 0.134 38.770 38.487 0.248 0.000 0.998 56 N HN 0.332 nan 8.380 nan 0.000 0.424 57 K N 0.355 120.794 120.400 0.066 0.000 2.103 57 K HA -0.046 4.277 4.320 0.006 0.000 0.207 57 K C 1.001 177.618 176.600 0.028 0.000 1.048 57 K CA 1.014 57.327 56.287 0.045 0.000 0.930 57 K CB -0.052 32.474 32.500 0.044 0.000 0.716 57 K HN 0.218 nan 8.250 nan 0.000 0.444 58 N N 0.628 119.343 118.700 0.024 0.000 2.370 58 N HA -0.034 4.709 4.740 0.006 0.000 0.198 58 N C 0.197 175.706 175.510 -0.001 0.000 1.156 58 N CA 0.861 53.917 53.050 0.010 0.000 0.839 58 N CB 0.591 39.082 38.487 0.007 0.000 0.989 58 N HN 0.210 nan 8.380 nan 0.000 0.468 59 K N -0.662 119.738 120.400 -0.000 0.000 3.088 59 K HA -0.275 4.048 4.320 0.006 0.000 0.273 59 K C 1.166 177.746 176.600 -0.034 0.000 1.111 59 K CA 2.018 58.296 56.287 -0.016 0.000 0.803 59 K CB -2.983 29.509 32.500 -0.014 0.000 1.226 59 K HN 0.636 nan 8.250 nan 0.000 0.485 60 K N -0.404 119.975 120.400 -0.035 0.000 2.444 60 K HA 0.719 5.043 4.320 0.006 0.000 0.193 60 K C 0.815 177.359 176.600 -0.094 0.000 1.024 60 K CA 1.133 57.387 56.287 -0.055 0.000 1.077 60 K CB 0.212 32.686 32.500 -0.043 0.000 0.833 60 K HN 1.472 nan 8.250 nan 0.000 0.517 61 I N -1.339 119.164 120.570 -0.112 0.000 2.800 61 I HA 0.322 4.496 4.170 0.006 0.000 0.294 61 I C -1.934 174.034 176.117 -0.248 0.000 1.538 61 I CA -0.720 60.444 61.300 -0.226 0.000 1.010 61 I CB 2.217 40.034 38.000 -0.305 0.000 1.381 61 I HN 0.003 nan 8.210 nan 0.000 0.462 62 S N 4.698 120.197 115.700 -0.336 0.000 2.500 62 S HA 0.606 5.079 4.470 0.006 0.000 0.301 62 S C -0.482 173.865 174.600 -0.422 0.000 1.092 62 S CA -0.408 57.643 58.200 -0.248 0.000 1.030 62 S CB 1.041 64.168 63.200 -0.122 0.000 1.031 62 S HN 0.476 nan 8.310 nan 0.000 0.483 63 F N 2.516 122.438 119.950 -0.046 0.000 2.641 63 F HA 0.312 4.842 4.527 0.006 0.000 0.302 63 F C 2.236 178.003 175.800 -0.054 0.000 1.098 63 F CA -0.339 57.631 58.000 -0.049 0.000 1.318 63 F CB 0.327 39.282 39.000 -0.075 0.000 1.035 63 F HN 0.540 nan 8.300 nan 0.000 0.551 64 Q N 0.461 120.299 119.800 0.064 0.000 2.079 64 Q HA -0.067 4.276 4.340 0.006 0.000 0.200 64 Q C 0.619 176.632 176.000 0.022 0.000 0.974 64 Q CA 1.112 56.936 55.803 0.034 0.000 0.840 64 Q CB -0.124 28.621 28.738 0.013 0.000 0.898 64 Q HN 0.360 nan 8.270 nan 0.000 0.430 65 N N 0.344 119.057 118.700 0.023 0.000 2.671 65 N HA 0.141 4.885 4.740 0.006 0.000 0.303 65 N C -1.055 174.489 175.510 0.058 0.000 1.351 65 N CA 0.065 53.133 53.050 0.029 0.000 0.991 65 N CB 1.368 39.879 38.487 0.040 0.000 1.307 65 N HN -0.099 nan 8.380 nan 0.000 0.512 66 V N 1.721 121.673 119.914 0.062 0.000 2.409 66 V HA 0.448 4.571 4.120 0.006 0.000 0.291 66 V C 0.258 176.356 176.094 0.007 0.000 1.020 66 V CA -0.662 61.707 62.300 0.114 0.000 0.848 66 V CB 2.025 33.996 31.823 0.246 0.000 0.990 66 V HN 0.132 nan 8.190 nan 0.000 0.430 67 I N 4.898 125.419 120.570 -0.083 0.000 2.331 67 I HA 0.444 4.618 4.170 0.006 0.000 0.292 67 I C 0.573 176.579 176.117 -0.184 0.000 0.998 67 I CA -0.052 61.093 61.300 -0.257 0.000 1.267 67 I CB 1.980 39.655 38.000 -0.541 0.000 1.386 67 I HN 0.722 nan 8.210 nan 0.000 0.476 68 T N 2.864 117.259 114.554 -0.266 0.000 2.888 68 T HA 0.674 5.027 4.350 0.006 0.000 0.284 68 T C -0.767 173.708 174.700 -0.375 0.000 1.017 68 T CA -0.573 61.442 62.100 -0.141 0.000 1.022 68 T CB 1.356 70.265 68.868 0.069 0.000 1.013 68 T HN 0.218 nan 8.240 nan 0.000 0.465 69 F N 1.397 121.345 119.950 -0.004 0.000 2.539 69 F HA 0.488 5.018 4.527 0.006 0.000 0.318 69 F C 0.268 176.147 175.800 0.131 0.000 1.135 69 F CA -0.948 57.086 58.000 0.057 0.000 0.915 69 F CB 2.226 41.175 39.000 -0.086 0.000 1.176 69 F HN 0.586 nan 8.300 nan 0.000 0.440 70 N N 1.913 120.884 118.700 0.451 0.000 2.476 70 N HA 0.420 5.164 4.740 0.006 0.000 0.275 70 N C 0.884 176.644 175.510 0.418 0.000 1.190 70 N CA -0.488 52.773 53.050 0.351 0.000 0.977 70 N CB 1.113 39.741 38.487 0.234 0.000 1.200 70 N HN 0.648 nan 8.380 nan 0.000 0.515 71 M N -0.035 119.749 119.600 0.307 0.000 2.156 71 M HA -0.039 4.445 4.480 0.006 0.000 0.264 71 M C -0.515 175.878 176.300 0.154 0.000 1.067 71 M CA 1.434 56.891 55.300 0.262 0.000 1.131 71 M CB -0.234 32.427 32.600 0.101 0.000 1.368 71 M HN 0.666 nan 8.290 nan 0.000 0.416 72 D N -2.102 118.370 120.400 0.120 0.000 2.692 72 D HA 0.506 5.149 4.640 0.006 0.000 0.290 72 D C -1.143 175.304 176.300 0.245 0.000 1.281 72 D CA -0.813 53.288 54.000 0.168 0.000 0.804 72 D CB 1.056 42.009 40.800 0.255 0.000 1.331 72 D HN -0.079 nan 8.370 nan 0.000 0.432 73 E N -1.115 119.202 120.200 0.194 0.000 2.378 73 E HA 0.354 4.707 4.350 0.006 0.000 0.283 73 E C -1.766 174.805 176.600 -0.048 0.000 0.979 73 E CA -0.601 55.851 56.400 0.086 0.000 0.795 73 E CB 0.889 30.682 29.700 0.154 0.000 1.221 73 E HN 0.443 nan 8.360 nan 0.000 0.428 74 Y N 2.193 122.436 120.300 -0.095 0.000 2.652 74 Y HA 0.129 4.682 4.550 0.006 0.000 0.344 74 Y C 0.791 176.641 175.900 -0.085 0.000 1.254 74 Y CA 0.288 58.298 58.100 -0.150 0.000 1.480 74 Y CB 0.457 38.799 38.460 -0.197 0.000 1.345 74 Y HN 0.406 nan 8.280 nan 0.000 0.617 75 I N 1.659 122.274 120.570 0.074 0.000 2.428 75 I HA 0.209 4.383 4.170 0.006 0.000 0.289 75 I C 0.949 177.068 176.117 0.003 0.000 1.019 75 I CA 0.346 61.659 61.300 0.022 0.000 1.351 75 I CB 0.997 38.985 38.000 -0.021 0.000 1.412 75 I HN 0.928 nan 8.210 nan 0.000 0.513 76 G N 5.714 114.521 108.800 0.010 0.000 2.179 76 G HA2 -0.288 3.676 3.960 0.006 0.000 0.257 76 G HA3 -0.288 3.676 3.960 0.006 0.000 0.257 76 G C -0.045 174.853 174.900 -0.003 0.000 1.010 76 G CA 0.015 45.113 45.100 -0.003 0.000 0.736 76 G HN 0.557 nan 8.290 nan 0.000 0.513 77 I N 0.626 121.209 120.570 0.022 0.000 2.428 77 I HA 0.657 4.830 4.170 0.006 0.000 0.296 77 I C 0.731 176.896 176.117 0.080 0.000 0.985 77 I CA -0.137 61.183 61.300 0.034 0.000 1.260 77 I CB 0.924 38.931 38.000 0.011 0.000 1.389 77 I HN 0.344 nan 8.210 nan 0.000 0.484 78 E N 4.893 125.163 120.200 0.118 0.000 2.360 78 E HA 0.048 4.401 4.350 0.006 0.000 0.269 78 E C 0.708 177.375 176.600 0.112 0.000 1.022 78 E CA -0.151 56.308 56.400 0.099 0.000 0.887 78 E CB 0.689 30.450 29.700 0.102 0.000 0.990 78 E HN 0.866 nan 8.360 nan 0.000 0.426 79 E N 1.401 121.615 120.200 0.022 0.000 2.130 79 E HA -0.237 4.116 4.350 0.006 0.000 0.196 79 E C 1.365 178.014 176.600 0.082 0.000 0.998 79 E CA 1.637 58.025 56.400 -0.021 0.000 0.806 79 E CB 0.142 29.723 29.700 -0.197 0.000 0.738 79 E HN 0.636 nan 8.360 nan 0.000 0.459 80 N N 0.030 118.768 118.700 0.063 0.000 2.396 80 N HA -0.123 4.620 4.740 0.006 0.000 0.180 80 N C 0.359 175.936 175.510 0.111 0.000 1.028 80 N CA 0.413 53.499 53.050 0.061 0.000 0.893 80 N CB -0.263 38.232 38.487 0.013 0.000 0.967 80 N HN 0.242 nan 8.380 nan 0.000 0.440 81 H N 2.189 121.296 119.070 0.062 0.000 3.167 81 H HA -0.035 4.524 4.556 0.006 0.000 0.306 81 H C -1.424 173.949 175.328 0.075 0.000 0.965 81 H CA -0.748 55.339 56.048 0.066 0.000 1.408 81 H CB 1.077 30.893 29.762 0.089 0.000 1.406 81 H HN 0.014 nan 8.280 nan 0.000 0.576 82 P HA -0.145 nan 4.420 nan 0.000 0.218 82 P C 0.671 178.115 177.300 0.240 0.000 1.146 82 P CA 1.375 64.563 63.100 0.147 0.000 0.813 82 P CB 0.400 32.114 31.700 0.023 0.000 0.778 83 E N -1.055 119.368 120.200 0.373 0.000 2.498 83 E HA 0.072 4.426 4.350 0.006 0.000 0.203 83 E C 0.700 177.423 176.600 0.204 0.000 1.013 83 E CA 0.119 56.587 56.400 0.112 0.000 0.927 83 E CB -0.057 29.411 29.700 -0.386 0.000 1.012 83 E HN 0.283 nan 8.360 nan 0.000 0.482 84 S N -0.004 115.860 115.700 0.273 0.000 2.580 84 S HA 0.034 4.507 4.470 0.006 0.000 0.266 84 S C 0.886 175.736 174.600 0.418 0.000 1.354 84 S CA -0.282 58.101 58.200 0.304 0.000 1.008 84 S CB 0.495 63.889 63.200 0.322 0.000 0.898 84 S HN 0.012 nan 8.310 nan 0.000 0.555 85 Y N 0.648 121.118 120.300 0.284 0.000 2.420 85 Y HA 0.080 4.634 4.550 0.006 0.000 0.292 85 Y C 2.453 178.503 175.900 0.250 0.000 1.119 85 Y CA 0.853 59.055 58.100 0.170 0.000 1.229 85 Y CB -1.598 36.857 38.460 -0.008 0.000 1.026 85 Y HN 0.836 nan 8.280 nan 0.000 0.554 86 H N -0.809 118.507 119.070 0.410 0.000 2.321 86 H HA -0.171 4.389 4.556 0.006 0.000 0.295 86 H C 2.363 177.991 175.328 0.500 0.000 1.102 86 H CA 2.425 58.734 56.048 0.435 0.000 1.266 86 H CB -0.058 29.907 29.762 0.338 0.000 1.363 86 H HN 0.114 nan 8.280 nan 0.000 0.492 87 S N -0.366 115.649 115.700 0.525 0.000 2.377 87 S HA -0.108 4.366 4.470 0.006 0.000 0.223 87 S C 1.851 176.667 174.600 0.359 0.000 1.030 87 S CA 0.750 59.198 58.200 0.414 0.000 0.970 87 S CB -0.376 63.007 63.200 0.305 0.000 0.830 87 S HN 0.371 nan 8.310 nan 0.000 0.473 88 F N 2.565 122.640 119.950 0.207 0.000 2.115 88 F HA -0.202 4.329 4.527 0.006 0.000 0.300 88 F C 2.070 177.857 175.800 -0.022 0.000 1.092 88 F CA 1.494 59.546 58.000 0.087 0.000 1.245 88 F CB -0.256 38.784 39.000 0.068 0.000 0.995 88 F HN 0.103 nan 8.300 nan 0.000 0.481 89 M N -1.416 118.334 119.600 0.250 0.000 2.156 89 M HA -0.165 4.318 4.480 0.006 0.000 0.264 89 M C 2.101 178.204 176.300 -0.328 0.000 1.067 89 M CA 1.338 56.530 55.300 -0.180 0.000 1.131 89 M CB -1.736 30.729 32.600 -0.224 0.000 1.368 89 M HN 0.344 nan 8.290 nan 0.000 0.416 90 W N 1.665 123.011 121.300 0.077 0.000 2.354 90 W HA -0.205 4.458 4.660 0.006 0.000 0.315 90 W C 2.223 178.770 176.519 0.047 0.000 1.206 90 W CA 1.291 58.715 57.345 0.131 0.000 1.290 90 W CB -0.797 28.766 29.460 0.172 0.000 1.152 90 W HN 0.299 nan 8.180 nan 0.000 0.489 91 N N -0.372 118.455 118.700 0.213 0.000 2.188 91 N HA -0.148 4.595 4.740 0.006 0.000 0.184 91 N C 1.139 176.669 175.510 0.033 0.000 1.018 91 N CA 1.426 54.552 53.050 0.127 0.000 0.858 91 N CB -0.804 37.715 38.487 0.053 0.000 0.989 91 N HN 0.277 nan 8.380 nan 0.000 0.426 92 N N -1.265 117.275 118.700 -0.268 0.000 2.325 92 N HA 0.047 4.791 4.740 0.006 0.000 0.182 92 N C 0.384 175.646 175.510 -0.413 0.000 1.088 92 N CA 0.291 53.076 53.050 -0.441 0.000 0.879 92 N CB 0.581 38.604 38.487 -0.774 0.000 0.983 92 N HN 0.152 nan 8.380 nan 0.000 0.471 93 F N -0.596 118.983 119.950 -0.618 0.000 1.868 93 F HA 0.241 4.772 4.527 0.006 0.000 0.245 93 F C 1.053 176.603 175.800 -0.416 0.000 1.114 93 F CA -0.300 57.276 58.000 -0.707 0.000 1.261 93 F CB -0.490 37.732 39.000 -1.296 0.000 1.620 93 F HN -0.319 nan 8.300 nan 0.000 0.567 94 F N 1.289 120.869 119.950 -0.616 0.000 2.161 94 F HA -0.085 4.446 4.527 0.007 0.000 0.300 94 F C 2.652 178.072 175.800 -0.634 0.000 1.089 94 F CA 1.602 59.011 58.000 -0.986 0.000 1.282 94 F CB -1.644 36.355 39.000 -1.667 0.000 1.010 94 F HN -0.047 nan 8.300 nan 0.000 0.485 95 S N -1.605 114.099 115.700 0.006 0.000 2.442 95 S HA -0.151 4.323 4.470 0.006 0.000 0.236 95 S C 1.431 175.976 174.600 -0.093 0.000 1.007 95 S CA 0.876 59.160 58.200 0.140 0.000 0.965 95 S CB -0.517 62.734 63.200 0.085 0.000 0.773 95 S HN 0.522 nan 8.310 nan 0.000 0.504 96 H N -0.165 118.817 119.070 -0.146 0.000 2.549 96 H HA 0.360 4.920 4.556 0.006 0.000 0.279 96 H C 0.547 175.774 175.328 -0.167 0.000 1.018 96 H CA 0.062 56.036 56.048 -0.123 0.000 1.175 96 H CB 0.259 29.959 29.762 -0.103 0.000 1.485 96 H HN 0.445 nan 8.280 nan 0.000 0.543 97 I N -1.506 118.971 120.570 -0.155 0.000 3.239 97 I HA 0.244 4.417 4.170 0.006 0.000 0.314 97 I C -0.102 175.959 176.117 -0.094 0.000 1.126 97 I CA -1.212 59.981 61.300 -0.178 0.000 0.973 97 I CB 2.198 39.874 38.000 -0.539 0.000 1.252 97 I HN -0.228 nan 8.210 nan 0.000 0.463 98 D N 2.401 122.809 120.400 0.014 0.000 3.038 98 D HA 0.204 4.848 4.640 0.006 0.000 0.243 98 D C -0.064 176.255 176.300 0.031 0.000 1.245 98 D CA -0.066 53.952 54.000 0.031 0.000 0.871 98 D CB 0.094 40.928 40.800 0.057 0.000 1.089 98 D HN 0.606 nan 8.370 nan 0.000 0.464 99 I N -0.038 120.495 120.570 -0.061 0.000 2.472 99 I HA 0.134 4.307 4.170 0.006 0.000 0.290 99 I C 0.115 176.183 176.117 -0.083 0.000 1.016 99 I CA -0.759 60.486 61.300 -0.092 0.000 1.348 99 I CB 0.844 38.668 38.000 -0.293 0.000 1.417 99 I HN -0.190 nan 8.210 nan 0.000 0.521 100 K N 6.500 126.859 120.400 -0.067 0.000 2.297 100 K HA 0.076 4.400 4.320 0.006 0.000 0.286 100 K C 0.722 177.280 176.600 -0.070 0.000 1.053 100 K CA -0.236 56.024 56.287 -0.045 0.000 0.940 100 K CB 1.281 33.762 32.500 -0.031 0.000 1.019 100 K HN 0.493 nan 8.250 nan 0.000 0.475 101 K N 3.045 123.452 120.400 0.011 0.000 2.127 101 K HA -0.223 4.100 4.320 0.006 0.000 0.208 101 K C 1.638 178.247 176.600 0.014 0.000 1.047 101 K CA 1.932 58.266 56.287 0.079 0.000 0.927 101 K CB 0.210 32.803 32.500 0.156 0.000 0.716 101 K HN 0.632 nan 8.250 nan 0.000 0.450 102 E N -0.180 120.018 120.200 -0.004 0.000 2.427 102 E HA -0.151 4.203 4.350 0.006 0.000 0.196 102 E C 0.444 177.013 176.600 -0.052 0.000 1.028 102 E CA 0.754 57.151 56.400 -0.006 0.000 0.864 102 E CB -0.119 29.590 29.700 0.014 0.000 0.813 102 E HN 0.305 nan 8.360 nan 0.000 0.514 103 N N 0.760 119.391 118.700 -0.114 0.000 2.322 103 N HA 0.192 4.936 4.740 0.006 0.000 0.194 103 N C -0.067 175.262 175.510 -0.301 0.000 1.126 103 N CA 0.178 53.111 53.050 -0.194 0.000 0.845 103 N CB 0.509 38.891 38.487 -0.175 0.000 0.976 103 N HN 0.286 nan 8.380 nan 0.000 0.475 104 I N 1.127 121.520 120.570 -0.294 0.000 2.339 104 I HA 0.206 4.380 4.170 0.006 0.000 0.290 104 I C -0.383 175.601 176.117 -0.221 0.000 0.994 104 I CA -0.487 60.572 61.300 -0.402 0.000 1.191 104 I CB 0.945 38.601 38.000 -0.574 0.000 1.343 104 I HN -0.170 nan 8.210 nan 0.000 0.458 105 N N 8.484 127.031 118.700 -0.255 0.000 2.442 105 N HA 0.568 5.312 4.740 0.006 0.000 0.274 105 N C -0.994 174.647 175.510 0.219 0.000 1.002 105 N CA -0.361 52.649 53.050 -0.067 0.000 0.910 105 N CB 2.616 40.822 38.487 -0.467 0.000 1.244 105 N HN 0.425 nan 8.380 nan 0.000 0.492 106 I N 2.072 122.808 120.570 0.276 0.000 2.498 106 I HA 0.311 4.485 4.170 0.006 0.000 0.290 106 I C 0.277 176.491 176.117 0.161 0.000 1.032 106 I CA -0.842 60.559 61.300 0.169 0.000 1.073 106 I CB 2.293 40.170 38.000 -0.206 0.000 1.251 106 I HN 0.197 nan 8.210 nan 0.000 0.426 107 L N 4.639 125.810 121.223 -0.087 0.000 2.593 107 L HA -0.089 4.254 4.340 0.006 0.000 0.287 107 L C 0.552 177.496 176.870 0.122 0.000 1.243 107 L CA 0.454 55.181 54.840 -0.187 0.000 0.890 107 L CB -0.083 41.773 42.059 -0.338 0.000 1.134 107 L HN 0.570 nan 8.230 nan 0.000 0.502 108 N N 1.969 120.751 118.700 0.136 0.000 2.521 108 N HA 0.160 4.903 4.740 0.006 0.000 0.236 108 N C 0.793 176.371 175.510 0.113 0.000 1.067 108 N CA -0.012 53.147 53.050 0.182 0.000 0.939 108 N CB 1.412 39.989 38.487 0.149 0.000 1.201 108 N HN 0.623 nan 8.380 nan 0.000 0.511 109 G N 2.253 111.132 108.800 0.131 0.000 2.848 109 G HA2 -0.125 3.839 3.960 0.006 0.000 0.208 109 G HA3 -0.125 3.839 3.960 0.006 0.000 0.208 109 G C 0.721 175.654 174.900 0.055 0.000 1.152 109 G CA 0.027 45.176 45.100 0.082 0.000 0.789 109 G HN 0.550 nan 8.290 nan 0.000 0.531 110 N N 0.431 119.162 118.700 0.052 0.000 2.234 110 N HA 0.251 4.995 4.740 0.006 0.000 0.227 110 N C 0.716 176.244 175.510 0.030 0.000 1.151 110 N CA -0.073 52.995 53.050 0.031 0.000 0.865 110 N CB 1.070 39.569 38.487 0.020 0.000 1.066 110 N HN 0.253 nan 8.380 nan 0.000 0.515 111 A N 0.011 122.855 122.820 0.040 0.000 2.386 111 A HA 0.311 4.634 4.320 0.006 0.000 0.248 111 A C 1.342 178.944 177.584 0.029 0.000 1.082 111 A CA -0.055 52.006 52.037 0.040 0.000 0.789 111 A CB 0.537 19.568 19.000 0.053 0.000 1.025 111 A HN 0.156 nan 8.150 nan 0.000 0.490 112 S N 0.498 116.214 115.700 0.027 0.000 2.362 112 S HA -0.050 4.424 4.470 0.006 0.000 0.221 112 S C 1.062 175.673 174.600 0.018 0.000 1.032 112 S CA 0.815 59.026 58.200 0.019 0.000 0.973 112 S CB -0.163 63.048 63.200 0.018 0.000 0.849 112 S HN 0.780 nan 8.310 nan 0.000 0.465 113 N N 1.366 120.080 118.700 0.024 0.000 2.527 113 N HA 0.266 5.010 4.740 0.006 0.000 0.236 113 N C 0.420 175.947 175.510 0.028 0.000 0.999 113 N CA -0.052 53.012 53.050 0.023 0.000 0.935 113 N CB 0.761 39.263 38.487 0.025 0.000 1.132 113 N HN 0.172 nan 8.380 nan 0.000 0.511 114 L N 3.163 124.399 121.223 0.021 0.000 2.109 114 L HA -0.129 4.214 4.340 0.006 0.000 0.207 114 L C 2.720 179.606 176.870 0.026 0.000 1.086 114 L CA 1.418 56.271 54.840 0.021 0.000 0.760 114 L CB -0.401 41.664 42.059 0.009 0.000 0.910 114 L HN 0.532 nan 8.230 nan 0.000 0.437 115 K N 0.870 121.285 120.400 0.024 0.000 2.026 115 K HA -0.171 4.153 4.320 0.006 0.000 0.208 115 K C 2.428 179.052 176.600 0.040 0.000 1.048 115 K CA 2.051 58.355 56.287 0.028 0.000 0.929 115 K CB -1.312 31.201 32.500 0.022 0.000 0.713 115 K HN 0.390 nan 8.250 nan 0.000 0.439 116 K N 1.085 121.509 120.400 0.040 0.000 2.057 116 K HA -0.126 4.198 4.320 0.006 0.000 0.207 116 K C 2.156 178.797 176.600 0.070 0.000 1.049 116 K CA 1.989 58.306 56.287 0.049 0.000 0.931 116 K CB -0.702 31.824 32.500 0.042 0.000 0.714 116 K HN 0.716 nan 8.250 nan 0.000 0.440 117 E N 0.381 120.624 120.200 0.071 0.000 2.065 117 E HA -0.189 4.165 4.350 0.006 0.000 0.201 117 E C 2.033 178.708 176.600 0.124 0.000 1.016 117 E CA 2.100 58.557 56.400 0.096 0.000 0.818 117 E CB -0.914 28.829 29.700 0.073 0.000 0.749 117 E HN 0.584 nan 8.360 nan 0.000 0.453 118 C N 0.409 119.762 119.300 0.089 0.000 2.413 118 C HA -0.116 4.348 4.460 0.006 0.000 0.276 118 C C 2.579 177.655 174.990 0.144 0.000 1.248 118 C CA 1.205 60.287 59.018 0.106 0.000 1.742 118 C CB -1.103 26.676 27.740 0.065 0.000 2.017 118 C HN 0.551 nan 8.230 nan 0.000 0.481 119 E N 0.194 120.456 120.200 0.103 0.000 2.106 119 E HA -0.149 4.205 4.350 0.006 0.000 0.192 119 E C 2.270 178.927 176.600 0.095 0.000 0.984 119 E CA 0.851 57.301 56.400 0.084 0.000 0.806 119 E CB -0.022 29.712 29.700 0.057 0.000 0.750 119 E HN 0.553 nan 8.360 nan 0.000 0.458 120 E N -0.404 119.868 120.200 0.121 0.000 2.112 120 E HA -0.142 4.211 4.350 0.006 0.000 0.190 120 E C 1.713 178.417 176.600 0.174 0.000 0.979 120 E CA 0.533 57.006 56.400 0.121 0.000 0.814 120 E CB -0.208 29.566 29.700 0.122 0.000 0.762 120 E HN 0.333 nan 8.360 nan 0.000 0.460 121 Y N 2.453 122.809 120.300 0.092 0.000 2.128 121 Y HA -0.216 4.338 4.550 0.006 0.000 0.284 121 Y C 2.211 178.135 175.900 0.041 0.000 1.154 121 Y CA 1.666 59.840 58.100 0.123 0.000 1.149 121 Y CB 0.144 38.688 38.460 0.141 0.000 0.976 121 Y HN 0.007 nan 8.280 nan 0.000 0.505 122 E N 0.006 120.280 120.200 0.123 0.000 2.106 122 E HA -0.200 4.154 4.350 0.006 0.000 0.192 122 E C 2.157 178.716 176.600 -0.068 0.000 0.984 122 E CA 1.075 57.474 56.400 -0.001 0.000 0.806 122 E CB -0.205 29.520 29.700 0.041 0.000 0.750 122 E HN 0.506 nan 8.360 nan 0.000 0.458 123 K N 0.976 121.359 120.400 -0.029 0.000 2.032 123 K HA -0.168 4.156 4.320 0.006 0.000 0.209 123 K C 2.256 178.790 176.600 -0.110 0.000 1.048 123 K CA 1.219 57.474 56.287 -0.054 0.000 0.927 123 K CB -0.100 32.387 32.500 -0.020 0.000 0.712 123 K HN -0.073 nan 8.250 nan 0.000 0.441 124 K N 1.107 121.451 120.400 -0.093 0.000 2.057 124 K HA -0.118 4.205 4.320 0.006 0.000 0.207 124 K C 2.031 178.534 176.600 -0.162 0.000 1.049 124 K CA 1.141 57.364 56.287 -0.107 0.000 0.931 124 K CB -0.068 32.491 32.500 0.097 0.000 0.714 124 K HN 0.053 nan 8.250 nan 0.000 0.440 125 I N 1.110 121.446 120.570 -0.390 0.000 2.151 125 I HA -0.344 3.829 4.170 0.006 0.000 0.243 125 I C 2.217 178.205 176.117 -0.215 0.000 1.080 125 I CA 1.556 62.502 61.300 -0.589 0.000 1.339 125 I CB -0.164 37.401 38.000 -0.726 0.000 1.039 125 I HN 0.176 nan 8.210 nan 0.000 0.409 126 K N 0.420 120.714 120.400 -0.177 0.000 2.148 126 K HA -0.134 4.190 4.320 0.006 0.000 0.204 126 K C 2.233 178.768 176.600 -0.109 0.000 1.050 126 K CA 1.600 57.823 56.287 -0.106 0.000 0.942 126 K CB -0.160 32.290 32.500 -0.083 0.000 0.724 126 K HN 0.414 nan 8.250 nan 0.000 0.446 127 S N 0.456 116.032 115.700 -0.207 0.000 2.419 127 S HA -0.130 4.344 4.470 0.006 0.000 0.233 127 S C 1.431 175.867 174.600 -0.274 0.000 1.016 127 S CA 0.921 58.941 58.200 -0.299 0.000 0.974 127 S CB -0.353 62.566 63.200 -0.469 0.000 0.786 127 S HN 0.154 nan 8.310 nan 0.000 0.492 128 F N 2.094 122.054 119.950 0.018 0.000 2.732 128 F HA 0.463 4.994 4.527 0.006 0.000 0.303 128 F C 1.960 177.753 175.800 -0.012 0.000 1.110 128 F CA -0.698 57.317 58.000 0.024 0.000 1.355 128 F CB -0.408 38.636 39.000 0.073 0.000 1.081 128 F HN 0.391 nan 8.300 nan 0.000 0.565 129 G N -0.113 108.748 108.800 0.102 0.000 2.159 129 G HA2 0.088 4.051 3.960 0.006 0.000 0.256 129 G HA3 0.088 4.051 3.960 0.006 0.000 0.256 129 G C 0.647 175.551 174.900 0.007 0.000 0.977 129 G CA 0.110 45.236 45.100 0.045 0.000 0.652 129 G HN 1.175 nan 8.290 nan 0.000 0.531 130 G N -1.232 107.568 108.800 -0.001 0.000 2.619 130 G HA2 0.146 4.109 3.960 0.006 0.000 0.686 130 G HA3 0.146 4.109 3.960 0.006 0.000 0.686 130 G C -0.209 174.647 174.900 -0.074 0.000 1.256 130 G CA -0.383 44.689 45.100 -0.046 0.000 0.826 130 G HN 1.116 nan 8.290 nan 0.000 0.619 131 I N 1.578 122.097 120.570 -0.084 0.000 2.496 131 I HA 0.137 4.310 4.170 0.006 0.000 0.285 131 I C 1.857 177.894 176.117 -0.133 0.000 1.080 131 I CA -0.081 61.154 61.300 -0.108 0.000 1.404 131 I CB 1.159 39.114 38.000 -0.074 0.000 1.403 131 I HN 0.624 nan 8.210 nan 0.000 0.539 132 M N 5.429 124.841 119.600 -0.314 0.000 2.357 132 M HA 0.075 4.559 4.480 0.006 0.000 0.266 132 M C -0.163 176.057 176.300 -0.133 0.000 1.095 132 M CA 1.154 56.213 55.300 -0.403 0.000 1.156 132 M CB 0.269 32.217 32.600 -1.085 0.000 1.365 132 M HN 0.400 nan 8.290 nan 0.000 0.447 133 L N -0.089 121.124 121.223 -0.016 0.000 2.476 133 L HA 0.486 4.830 4.340 0.006 0.000 0.269 133 L C -2.059 174.911 176.870 0.166 0.000 0.965 133 L CA -0.453 54.499 54.840 0.188 0.000 0.845 133 L CB 1.460 43.743 42.059 0.372 0.000 1.259 133 L HN -0.011 nan 8.230 nan 0.000 0.403 134 F N 5.100 125.104 119.950 0.089 0.000 2.444 134 F HA 0.707 5.238 4.527 0.006 0.000 0.342 134 F C -0.423 175.405 175.800 0.047 0.000 1.121 134 F CA -0.827 57.217 58.000 0.073 0.000 0.997 134 F CB 1.677 40.698 39.000 0.035 0.000 1.130 134 F HN 0.253 nan 8.300 nan 0.000 0.454 135 V N 4.980 125.159 119.914 0.441 0.000 2.427 135 V HA 0.790 4.914 4.120 0.006 0.000 0.286 135 V C 0.261 176.485 176.094 0.216 0.000 1.034 135 V CA -0.359 62.081 62.300 0.232 0.000 0.893 135 V CB 1.025 32.903 31.823 0.091 0.000 0.982 135 V HN 0.903 nan 8.190 nan 0.000 0.452 136 G N 2.161 110.996 108.800 0.058 0.000 2.766 136 G HA2 0.807 4.770 3.960 0.006 0.000 0.288 136 G HA3 0.807 4.770 3.960 0.006 0.000 0.288 136 G C -0.546 174.316 174.900 -0.063 0.000 1.408 136 G CA -0.179 44.908 45.100 -0.022 0.000 0.852 136 G HN 1.027 nan 8.290 nan 0.000 0.487 137 G N -1.367 107.380 108.800 -0.088 0.000 3.042 137 G HA2 0.790 4.754 3.960 0.006 0.000 0.278 137 G HA3 0.790 4.754 3.960 0.006 0.000 0.278 137 G C -0.848 173.981 174.900 -0.119 0.000 1.371 137 G CA -0.563 44.481 45.100 -0.093 0.000 1.009 137 G HN 1.326 nan 8.290 nan 0.000 0.523 138 I N -2.395 118.095 120.570 -0.134 0.000 2.865 138 I HA 0.848 5.022 4.170 0.006 0.000 0.302 138 I C 0.300 176.243 176.117 -0.291 0.000 1.140 138 I CA -1.210 59.966 61.300 -0.206 0.000 1.021 138 I CB 2.153 40.075 38.000 -0.129 0.000 1.233 138 I HN 0.731 nan 8.210 nan 0.000 0.427 139 G N 2.474 110.905 108.800 -0.616 0.000 2.547 139 G HA2 0.520 4.483 3.960 0.006 0.000 0.291 139 G HA3 0.520 4.483 3.960 0.006 0.000 0.291 139 G C -1.892 172.875 174.900 -0.222 0.000 1.211 139 G CA -1.407 43.334 45.100 -0.600 0.000 0.950 139 G HN 0.580 nan 8.290 nan 0.000 0.504 140 P HA -0.042 nan 4.420 nan 0.000 0.222 140 P C 0.633 177.993 177.300 0.099 0.000 1.147 140 P CA 1.145 64.269 63.100 0.041 0.000 0.790 140 P CB 0.189 31.921 31.700 0.053 0.000 0.780 141 D N -1.753 118.650 120.400 0.005 0.000 2.358 141 D HA 0.170 4.814 4.640 0.006 0.000 0.224 141 D C 1.346 177.536 176.300 -0.182 0.000 1.123 141 D CA 0.007 53.911 54.000 -0.161 0.000 0.833 141 D CB -0.834 39.842 40.800 -0.207 0.000 0.946 141 D HN 0.189 nan 8.370 nan 0.000 0.505 142 G N 1.039 109.878 108.800 0.066 0.000 2.179 142 G HA2 -0.308 3.655 3.960 0.006 0.000 0.260 142 G HA3 -0.308 3.655 3.960 0.006 0.000 0.260 142 G C 0.342 175.249 174.900 0.013 0.000 0.977 142 G CA 0.314 45.510 45.100 0.160 0.000 0.641 142 G HN 0.861 nan 8.290 nan 0.000 0.533 143 H N -0.467 118.588 119.070 -0.025 0.000 2.771 143 H HA 0.558 5.118 4.556 0.006 0.000 0.364 143 H C -0.063 175.237 175.328 -0.047 0.000 1.133 143 H CA 0.392 56.412 56.048 -0.045 0.000 1.423 143 H CB 1.526 31.255 29.762 -0.056 0.000 1.425 143 H HN 0.467 nan 8.280 nan 0.000 0.606 144 I N 2.110 122.748 120.570 0.114 0.000 2.533 144 I HA 0.470 4.644 4.170 0.006 0.000 0.290 144 I C 0.289 176.431 176.117 0.042 0.000 1.056 144 I CA 0.360 61.680 61.300 0.033 0.000 1.057 144 I CB 1.241 39.201 38.000 -0.067 0.000 1.240 144 I HN 1.167 nan 8.210 nan 0.000 0.423 145 A N 5.174 127.976 122.820 -0.030 0.000 5.699 145 A HA -0.315 4.008 4.320 0.006 0.000 0.280 145 A C -0.028 177.419 177.584 -0.228 0.000 2.071 145 A CA 1.458 53.383 52.037 -0.187 0.000 0.714 145 A CB -1.444 17.492 19.000 -0.105 0.000 1.162 145 A HN 0.780 nan 8.150 nan 0.000 0.363 146 F N 1.671 121.598 119.950 -0.039 0.000 2.713 146 F HA 0.225 4.756 4.527 0.006 0.000 0.294 146 F C 1.143 176.896 175.800 -0.078 0.000 1.152 146 F CA -0.096 57.846 58.000 -0.098 0.000 1.385 146 F CB -0.095 38.856 39.000 -0.082 0.000 0.981 146 F HN 0.338 nan 8.300 nan 0.000 0.514 147 N N 2.281 121.030 118.700 0.081 0.000 2.895 147 N HA 0.024 4.768 4.740 0.006 0.000 0.277 147 N C 0.179 175.714 175.510 0.043 0.000 1.185 147 N CA 0.170 53.251 53.050 0.053 0.000 1.106 147 N CB -0.011 38.496 38.487 0.034 0.000 1.422 147 N HN 0.455 nan 8.380 nan 0.000 0.521 148 E N 1.159 121.362 120.200 0.005 0.000 2.410 148 E HA 0.142 4.496 4.350 0.006 0.000 0.255 148 E C -2.186 174.369 176.600 -0.075 0.000 1.194 148 E CA -1.481 54.896 56.400 -0.039 0.000 0.955 148 E CB 0.132 29.790 29.700 -0.070 0.000 0.988 148 E HN 0.195 nan 8.360 nan 0.000 0.461 149 P HA -0.061 nan 4.420 nan 0.000 0.264 149 P C 0.462 177.601 177.300 -0.269 0.000 1.183 149 P CA 1.182 64.130 63.100 -0.253 0.000 0.763 149 P CB 0.371 31.867 31.700 -0.341 0.000 0.807 150 G N 1.459 110.015 108.800 -0.407 0.000 2.199 150 G HA2 -0.246 3.717 3.960 0.006 0.000 0.254 150 G HA3 -0.246 3.717 3.960 0.006 0.000 0.254 150 G C 0.425 175.278 174.900 -0.078 0.000 0.982 150 G CA -0.023 44.837 45.100 -0.401 0.000 0.632 150 G HN 0.590 nan 8.290 nan 0.000 0.529 151 S N 0.521 116.191 115.700 -0.049 0.000 2.549 151 S HA 0.476 4.949 4.470 0.006 0.000 0.283 151 S C 0.872 175.519 174.600 0.078 0.000 1.320 151 S CA 0.621 58.832 58.200 0.019 0.000 1.058 151 S CB 1.369 64.577 63.200 0.014 0.000 0.882 151 S HN 1.087 nan 8.310 nan 0.000 0.498 152 S N 2.737 118.485 115.700 0.081 0.000 2.558 152 S HA 0.040 4.514 4.470 0.006 0.000 0.293 152 S C 1.270 175.915 174.600 0.075 0.000 1.292 152 S CA -0.485 57.767 58.200 0.087 0.000 1.063 152 S CB -0.093 63.141 63.200 0.057 0.000 0.831 152 S HN 0.620 nan 8.310 nan 0.000 0.499 153 L N 3.811 125.082 121.223 0.081 0.000 2.456 153 L HA -0.013 4.330 4.340 0.006 0.000 0.224 153 L C 1.924 178.824 176.870 0.050 0.000 1.148 153 L CA 1.282 56.164 54.840 0.070 0.000 0.825 153 L CB -0.660 41.442 42.059 0.072 0.000 0.937 153 L HN 0.894 nan 8.230 nan 0.000 0.450 154 T N -4.553 110.027 114.554 0.043 0.000 3.296 154 T HA 0.170 4.524 4.350 0.006 0.000 0.285 154 T C 0.599 175.319 174.700 0.034 0.000 1.014 154 T CA -0.297 61.824 62.100 0.036 0.000 0.920 154 T CB -0.078 68.808 68.868 0.029 0.000 1.143 154 T HN 0.168 nan 8.240 nan 0.000 0.522 155 S N 1.910 117.632 115.700 0.037 0.000 2.573 155 S HA 0.528 5.002 4.470 0.006 0.000 0.277 155 S C 0.249 174.870 174.600 0.036 0.000 1.346 155 S CA -0.816 57.406 58.200 0.035 0.000 1.034 155 S CB 1.003 64.225 63.200 0.036 0.000 0.879 155 S HN 0.379 nan 8.310 nan 0.000 0.528 156 R N 0.541 121.065 120.500 0.039 0.000 2.981 156 R HA 0.534 4.878 4.340 0.006 0.000 0.228 156 R C -0.059 176.277 176.300 0.060 0.000 1.421 156 R CA -0.955 55.174 56.100 0.049 0.000 1.073 156 R CB -0.498 29.829 30.300 0.046 0.000 1.568 156 R HN 0.740 nan 8.270 nan 0.000 0.514 157 T N 2.942 117.546 114.554 0.083 0.000 2.902 157 T HA 0.283 4.637 4.350 0.006 0.000 0.301 157 T C 0.519 175.258 174.700 0.065 0.000 1.012 157 T CA 0.126 62.282 62.100 0.095 0.000 1.151 157 T CB 0.166 69.130 68.868 0.160 0.000 0.946 157 T HN 0.505 nan 8.240 nan 0.000 0.542 158 R N 1.472 122.000 120.500 0.047 0.000 2.774 158 R HA 0.392 4.736 4.340 0.006 0.000 0.279 158 R C -1.580 174.727 176.300 0.012 0.000 1.022 158 R CA -1.031 55.086 56.100 0.029 0.000 0.855 158 R CB 0.672 30.988 30.300 0.026 0.000 1.279 158 R HN 0.456 nan 8.270 nan 0.000 0.485 159 I N 1.202 121.772 120.570 -0.001 0.000 2.588 159 I HA 0.206 4.380 4.170 0.006 0.000 0.283 159 I C -0.056 176.039 176.117 -0.036 0.000 1.119 159 I CA -0.199 61.087 61.300 -0.024 0.000 1.419 159 I CB 0.650 38.636 38.000 -0.025 0.000 1.394 159 I HN 0.492 nan 8.210 nan 0.000 0.562 160 K N 4.135 124.492 120.400 -0.073 0.000 2.463 160 K HA 0.353 4.676 4.320 0.006 0.000 0.255 160 K C -0.946 175.567 176.600 -0.145 0.000 0.942 160 K CA -0.415 55.817 56.287 -0.092 0.000 0.814 160 K CB 1.464 33.916 32.500 -0.080 0.000 1.122 160 K HN 0.537 nan 8.250 nan 0.000 0.425 161 T N 5.065 119.552 114.554 -0.111 0.000 2.794 161 T HA 0.275 4.628 4.350 0.006 0.000 0.296 161 T C 0.179 174.797 174.700 -0.137 0.000 0.949 161 T CA -0.477 61.550 62.100 -0.121 0.000 1.101 161 T CB 0.086 68.903 68.868 -0.085 0.000 0.905 161 T HN 0.370 nan 8.240 nan 0.000 0.516 162 L N 4.003 125.122 121.223 -0.174 0.000 2.416 162 L HA 0.297 4.640 4.340 0.006 0.000 0.272 162 L C 1.490 178.303 176.870 -0.095 0.000 1.161 162 L CA -0.709 54.039 54.840 -0.154 0.000 0.845 162 L CB 0.116 42.068 42.059 -0.179 0.000 1.119 162 L HN 0.723 nan 8.230 nan 0.000 0.464 163 T N -1.352 113.160 114.554 -0.071 0.000 2.881 163 T HA 0.113 4.467 4.350 0.006 0.000 0.278 163 T C 0.724 175.397 174.700 -0.044 0.000 0.982 163 T CA -0.670 61.395 62.100 -0.058 0.000 0.989 163 T CB 1.689 70.521 68.868 -0.059 0.000 1.058 163 T HN 0.531 nan 8.240 nan 0.000 0.529 164 Q N 0.560 120.335 119.800 -0.041 0.000 2.096 164 Q HA -0.189 4.155 4.340 0.006 0.000 0.208 164 Q C 1.615 177.605 176.000 -0.018 0.000 0.993 164 Q CA 2.424 58.208 55.803 -0.031 0.000 0.862 164 Q CB -0.796 27.924 28.738 -0.030 0.000 0.915 164 Q HN 0.801 nan 8.270 nan 0.000 0.416 165 D N -1.463 118.926 120.400 -0.017 0.000 2.183 165 D HA -0.073 4.571 4.640 0.006 0.000 0.203 165 D C 1.671 177.986 176.300 0.025 0.000 0.969 165 D CA 1.482 55.483 54.000 0.000 0.000 0.842 165 D CB -0.312 40.484 40.800 -0.006 0.000 0.957 165 D HN 0.305 nan 8.370 nan 0.000 0.484 166 T N 1.156 115.721 114.554 0.019 0.000 2.737 166 T HA -0.048 4.305 4.350 0.006 0.000 0.265 166 T C 2.251 177.011 174.700 0.100 0.000 1.038 166 T CA 0.472 62.611 62.100 0.066 0.000 1.144 166 T CB -0.168 68.740 68.868 0.066 0.000 0.866 166 T HN 0.136 nan 8.240 nan 0.000 0.434 167 I N 0.527 121.123 120.570 0.042 0.000 2.208 167 I HA -0.161 4.012 4.170 0.006 0.000 0.245 167 I C 2.275 178.413 176.117 0.035 0.000 1.097 167 I CA 1.348 62.660 61.300 0.019 0.000 1.363 167 I CB -0.318 37.660 38.000 -0.037 0.000 1.051 167 I HN 0.226 nan 8.210 nan 0.000 0.413 168 I N 0.464 121.050 120.570 0.026 0.000 2.179 168 I HA -0.290 3.884 4.170 0.006 0.000 0.242 168 I C 2.749 178.889 176.117 0.038 0.000 1.088 168 I CA 1.392 62.705 61.300 0.023 0.000 1.357 168 I CB -0.411 37.595 38.000 0.010 0.000 1.051 168 I HN 0.186 nan 8.210 nan 0.000 0.409 169 A N 0.670 123.529 122.820 0.064 0.000 1.972 169 A HA -0.185 4.139 4.320 0.006 0.000 0.219 169 A C 1.862 179.511 177.584 0.107 0.000 1.169 169 A CA 1.803 53.886 52.037 0.077 0.000 0.635 169 A CB -0.508 18.563 19.000 0.118 0.000 0.810 169 A HN 0.426 nan 8.150 nan 0.000 0.446 170 N N -0.076 118.753 118.700 0.215 0.000 2.353 170 N HA -0.049 4.694 4.740 0.006 0.000 0.185 170 N C 1.736 177.447 175.510 0.335 0.000 1.098 170 N CA 1.049 54.347 53.050 0.413 0.000 0.872 170 N CB -0.137 38.703 38.487 0.589 0.000 0.970 170 N HN 0.624 nan 8.380 nan 0.000 0.467 171 S N 0.552 116.342 115.700 0.150 0.000 2.419 171 S HA -0.195 4.279 4.470 0.006 0.000 0.235 171 S C 2.215 176.863 174.600 0.080 0.000 1.019 171 S CA 1.327 59.602 58.200 0.125 0.000 0.982 171 S CB -0.432 62.796 63.200 0.047 0.000 0.789 171 S HN 0.400 nan 8.310 nan 0.000 0.490 172 R N 0.564 121.000 120.500 -0.107 0.000 2.159 172 R HA 0.093 4.436 4.340 0.006 0.000 0.237 172 R C 1.752 177.886 176.300 -0.276 0.000 1.131 172 R CA 1.763 57.701 56.100 -0.270 0.000 0.982 172 R CB -1.800 28.208 30.300 -0.486 0.000 0.868 172 R HN 0.742 nan 8.270 nan 0.000 0.453 173 F N -1.937 118.105 119.950 0.153 0.000 2.765 173 F HA 0.388 4.919 4.527 0.006 0.000 0.302 173 F C 0.391 176.075 175.800 -0.193 0.000 1.111 173 F CA -0.562 57.451 58.000 0.022 0.000 1.359 173 F CB 0.268 39.296 39.000 0.047 0.000 1.097 173 F HN 0.100 nan 8.300 nan 0.000 0.577 174 F N 0.130 120.179 119.950 0.164 0.000 2.790 174 F HA 0.258 4.789 4.527 0.006 0.000 0.371 174 F C 0.179 176.015 175.800 0.061 0.000 1.293 174 F CA -0.715 57.348 58.000 0.106 0.000 1.205 174 F CB -0.170 38.854 39.000 0.040 0.000 1.047 174 F HN -0.028 nan 8.300 nan 0.000 0.510 175 E N -0.975 119.317 120.200 0.154 0.000 3.435 175 E HA -0.182 4.172 4.350 0.006 0.000 0.312 175 E C 1.346 177.990 176.600 0.073 0.000 0.869 175 E CA 0.340 56.798 56.400 0.097 0.000 1.112 175 E CB -1.557 28.203 29.700 0.101 0.000 1.561 175 E HN 0.673 nan 8.360 nan 0.000 0.417 176 G N 1.271 110.111 108.800 0.067 0.000 2.244 176 G HA2 -0.354 3.610 3.960 0.006 0.000 0.274 176 G HA3 -0.354 3.610 3.960 0.006 0.000 0.274 176 G C -0.210 174.714 174.900 0.039 0.000 1.002 176 G CA 0.936 46.058 45.100 0.036 0.000 0.740 176 G HN 0.426 nan 8.290 nan 0.000 0.516 177 D N -0.462 119.975 120.400 0.063 0.000 2.414 177 D HA 0.472 5.115 4.640 0.006 0.000 0.232 177 D C 1.624 177.936 176.300 0.020 0.000 1.070 177 D CA 0.004 54.027 54.000 0.038 0.000 0.839 177 D CB 1.334 42.159 40.800 0.042 0.000 1.079 177 D HN 0.500 nan 8.370 nan 0.000 0.521 178 V N 2.263 122.174 119.914 -0.005 0.000 2.568 178 V HA -0.136 3.988 4.120 0.006 0.000 0.253 178 V C 1.232 177.281 176.094 -0.076 0.000 1.072 178 V CA 1.325 63.604 62.300 -0.036 0.000 1.084 178 V CB -0.574 31.231 31.823 -0.030 0.000 0.676 178 V HN 0.553 nan 8.190 nan 0.000 0.469 179 N N 0.766 119.431 118.700 -0.059 0.000 2.467 179 N HA 0.006 4.749 4.740 0.006 0.000 0.184 179 N C 1.774 177.224 175.510 -0.100 0.000 1.106 179 N CA 1.201 54.206 53.050 -0.075 0.000 0.892 179 N CB 0.253 38.712 38.487 -0.046 0.000 0.969 179 N HN 0.789 nan 8.380 nan 0.000 0.454 180 K N 0.645 120.984 120.400 -0.101 0.000 2.323 180 K HA 0.117 4.441 4.320 0.006 0.000 0.197 180 K C 0.933 177.253 176.600 -0.468 0.000 1.043 180 K CA 0.229 56.441 56.287 -0.124 0.000 0.997 180 K CB -0.457 32.088 32.500 0.075 0.000 0.807 180 K HN -0.041 nan 8.250 nan 0.000 0.497 181 V N 3.171 122.743 119.914 -0.569 0.000 2.529 181 V HA 0.138 4.261 4.120 0.006 0.000 0.292 181 V C -2.409 173.248 176.094 -0.729 0.000 1.028 181 V CA -1.631 60.097 62.300 -0.952 0.000 1.074 181 V CB 0.705 32.238 31.823 -0.483 0.000 0.958 181 V HN 0.292 nan 8.190 nan 0.000 0.481 182 P HA 0.139 nan 4.420 nan 0.000 0.266 182 P C 0.529 177.631 177.300 -0.331 0.000 1.195 182 P CA -0.090 62.686 63.100 -0.541 0.000 0.768 182 P CB 0.567 31.918 31.700 -0.582 0.000 0.838 183 K N 1.096 121.362 120.400 -0.224 0.000 2.217 183 K HA 0.025 4.349 4.320 0.006 0.000 0.202 183 K C 0.525 177.026 176.600 -0.166 0.000 1.051 183 K CA 0.972 57.156 56.287 -0.172 0.000 0.952 183 K CB 0.009 32.430 32.500 -0.132 0.000 0.736 183 K HN 0.524 nan 8.250 nan 0.000 0.453 184 N N -0.724 117.880 118.700 -0.160 0.000 2.509 184 N HA 0.536 5.280 4.740 0.006 0.000 0.280 184 N C -1.419 173.976 175.510 -0.192 0.000 1.306 184 N CA -0.551 52.395 53.050 -0.174 0.000 0.782 184 N CB 2.243 40.660 38.487 -0.118 0.000 1.493 184 N HN -0.057 nan 8.380 nan 0.000 0.498 185 A N 0.388 123.051 122.820 -0.262 0.000 2.606 185 A HA 0.659 4.982 4.320 0.006 0.000 0.293 185 A C -1.430 176.076 177.584 -0.129 0.000 1.082 185 A CA -0.627 51.248 52.037 -0.270 0.000 0.685 185 A CB 1.083 19.627 19.000 -0.761 0.000 1.284 185 A HN 0.473 nan 8.150 nan 0.000 0.408 186 L N 0.793 121.992 121.223 -0.040 0.000 2.325 186 L HA 0.790 5.133 4.340 0.006 0.000 0.279 186 L C 0.299 177.203 176.870 0.057 0.000 1.054 186 L CA -0.450 54.386 54.840 -0.007 0.000 0.804 186 L CB 1.807 43.849 42.059 -0.028 0.000 1.200 186 L HN 0.777 nan 8.230 nan 0.000 0.436 187 T N 1.339 115.933 114.554 0.066 0.000 2.956 187 T HA 0.439 4.793 4.350 0.006 0.000 0.312 187 T C -0.579 174.176 174.700 0.090 0.000 1.151 187 T CA -0.582 61.590 62.100 0.121 0.000 1.024 187 T CB 1.541 70.538 68.868 0.214 0.000 1.140 187 T HN 0.430 nan 8.240 nan 0.000 0.473 188 V N 2.923 122.908 119.914 0.118 0.000 2.963 188 V HA 0.780 4.904 4.120 0.006 0.000 0.306 188 V C 0.985 177.122 176.094 0.071 0.000 1.077 188 V CA 0.261 62.645 62.300 0.141 0.000 1.124 188 V CB 0.131 32.087 31.823 0.222 0.000 0.987 188 V HN 1.047 nan 8.190 nan 0.000 0.487 189 G N 1.721 110.557 108.800 0.060 0.000 2.535 189 G HA2 0.453 4.417 3.960 0.006 0.000 0.303 189 G HA3 0.453 4.417 3.960 0.006 0.000 0.303 189 G C 0.606 175.502 174.900 -0.007 0.000 1.237 189 G CA -0.659 44.459 45.100 0.031 0.000 0.986 189 G HN 0.650 nan 8.290 nan 0.000 0.494 190 I N 0.908 121.478 120.570 -0.001 0.000 2.252 190 I HA -0.085 4.089 4.170 0.006 0.000 0.245 190 I C 2.950 179.069 176.117 0.002 0.000 1.102 190 I CA 1.694 62.987 61.300 -0.012 0.000 1.385 190 I CB -1.493 36.516 38.000 0.016 0.000 1.064 190 I HN 0.585 nan 8.210 nan 0.000 0.414 191 G N 0.491 109.305 108.800 0.023 0.000 2.418 191 G HA2 -0.235 3.728 3.960 0.006 0.000 0.217 191 G HA3 -0.235 3.728 3.960 0.006 0.000 0.217 191 G C 1.636 176.559 174.900 0.037 0.000 1.158 191 G CA 1.452 46.572 45.100 0.034 0.000 0.771 191 G HN 0.369 nan 8.290 nan 0.000 0.545 192 T N 1.463 116.038 114.554 0.035 0.000 2.684 192 T HA -0.094 4.259 4.350 0.006 0.000 0.267 192 T C 2.369 177.104 174.700 0.058 0.000 1.036 192 T CA 1.162 63.296 62.100 0.056 0.000 1.148 192 T CB -0.174 68.746 68.868 0.087 0.000 0.863 192 T HN 0.269 nan 8.240 nan 0.000 0.436 193 I N 0.798 121.333 120.570 -0.058 0.000 2.179 193 I HA -0.151 4.023 4.170 0.006 0.000 0.242 193 I C 2.490 178.603 176.117 -0.006 0.000 1.088 193 I CA 1.038 62.211 61.300 -0.210 0.000 1.357 193 I CB -0.360 37.372 38.000 -0.448 0.000 1.051 193 I HN 0.185 nan 8.210 nan 0.000 0.409 194 M N -0.283 119.349 119.600 0.052 0.000 2.358 194 M HA -0.177 4.307 4.480 0.006 0.000 0.264 194 M C 1.418 177.874 176.300 0.259 0.000 1.064 194 M CA 1.378 56.813 55.300 0.225 0.000 1.093 194 M CB -1.249 31.455 32.600 0.173 0.000 1.401 194 M HN 0.165 nan 8.290 nan 0.000 0.440 195 D N 0.864 121.352 120.400 0.146 0.000 2.309 195 D HA -0.015 4.628 4.640 0.006 0.000 0.212 195 D C 0.317 176.705 176.300 0.146 0.000 0.968 195 D CA 0.351 54.415 54.000 0.106 0.000 0.882 195 D CB 0.073 40.911 40.800 0.063 0.000 0.918 195 D HN 0.220 nan 8.370 nan 0.000 0.503 196 S N 0.410 116.254 115.700 0.240 0.000 2.572 196 S HA 0.041 4.514 4.470 0.006 0.000 0.279 196 S C 1.354 176.117 174.600 0.271 0.000 1.341 196 S CA -0.403 57.935 58.200 0.230 0.000 1.043 196 S CB 1.367 64.735 63.200 0.281 0.000 0.887 196 S HN 0.147 nan 8.310 nan 0.000 0.516 197 Q N 0.681 120.566 119.800 0.140 0.000 2.135 197 Q HA -0.089 4.254 4.340 0.006 0.000 0.204 197 Q C 0.632 176.786 176.000 0.258 0.000 0.981 197 Q CA 1.289 57.170 55.803 0.131 0.000 0.856 197 Q CB 0.153 28.914 28.738 0.039 0.000 0.902 197 Q HN 0.746 nan 8.270 nan 0.000 0.425 198 E N -0.694 119.651 120.200 0.242 0.000 2.356 198 E HA 0.431 4.785 4.350 0.006 0.000 0.275 198 E C -1.830 174.831 176.600 0.101 0.000 0.904 198 E CA -0.566 55.967 56.400 0.223 0.000 0.757 198 E CB 2.154 31.982 29.700 0.213 0.000 1.232 198 E HN -0.161 nan 8.360 nan 0.000 0.442 199 V N 3.861 123.746 119.914 -0.049 0.000 2.588 199 V HA 0.467 4.591 4.120 0.006 0.000 0.304 199 V C -1.025 175.058 176.094 -0.018 0.000 1.042 199 V CA -0.857 61.396 62.300 -0.079 0.000 0.877 199 V CB 1.592 33.223 31.823 -0.320 0.000 0.996 199 V HN 0.605 nan 8.190 nan 0.000 0.425 200 L N 6.443 127.690 121.223 0.041 0.000 2.349 200 L HA 0.693 5.036 4.340 0.006 0.000 0.278 200 L C -0.998 175.870 176.870 -0.004 0.000 0.996 200 L CA -0.001 54.855 54.840 0.028 0.000 0.825 200 L CB 1.318 43.434 42.059 0.095 0.000 1.243 200 L HN 0.443 nan 8.230 nan 0.000 0.412 201 I N 6.387 126.927 120.570 -0.050 0.000 2.433 201 I HA 0.396 4.570 4.170 0.006 0.000 0.292 201 I C -0.200 175.873 176.117 -0.074 0.000 1.001 201 I CA -0.445 60.815 61.300 -0.067 0.000 1.119 201 I CB 1.731 39.678 38.000 -0.088 0.000 1.289 201 I HN 0.569 nan 8.210 nan 0.000 0.438 202 I N 6.327 126.858 120.570 -0.064 0.000 2.336 202 I HA 0.450 4.624 4.170 0.006 0.000 0.292 202 I C -0.449 175.638 176.117 -0.049 0.000 0.991 202 I CA -0.704 60.561 61.300 -0.058 0.000 1.227 202 I CB 1.710 39.680 38.000 -0.050 0.000 1.366 202 I HN 0.160 nan 8.210 nan 0.000 0.466 203 V N 6.250 126.134 119.914 -0.051 0.000 2.638 203 V HA 0.548 4.671 4.120 0.006 0.000 0.306 203 V C -0.634 175.450 176.094 -0.018 0.000 1.052 203 V CA -0.696 61.579 62.300 -0.041 0.000 0.885 203 V CB 1.895 33.680 31.823 -0.062 0.000 0.999 203 V HN 0.898 nan 8.190 nan 0.000 0.424 204 N N 2.561 121.259 118.700 -0.003 0.000 2.331 204 N HA 0.734 5.478 4.740 0.006 0.000 0.280 204 N C -0.383 175.091 175.510 -0.061 0.000 1.155 204 N CA 0.178 53.224 53.050 -0.008 0.000 0.822 204 N CB 2.644 41.191 38.487 0.099 0.000 1.619 204 N HN 1.391 nan 8.380 nan 0.000 0.476 205 G N 0.749 109.479 108.800 -0.117 0.000 2.712 205 G HA2 -0.147 3.816 3.960 0.006 0.000 0.686 205 G HA3 -0.147 3.816 3.960 0.006 0.000 0.686 205 G C 0.047 174.859 174.900 -0.147 0.000 1.181 205 G CA -0.232 44.771 45.100 -0.161 0.000 0.762 205 G HN 0.871 nan 8.290 nan 0.000 0.641 206 H N 0.950 119.947 119.070 -0.122 0.000 2.422 206 H HA -0.152 4.406 4.556 0.004 0.000 0.298 206 H C 2.590 177.884 175.328 -0.056 0.000 1.098 206 H CA 1.881 57.849 56.048 -0.133 0.000 1.315 206 H CB 0.281 29.934 29.762 -0.181 0.000 1.382 206 H HN 0.570 nan 8.280 nan 0.000 0.523 207 N N 0.672 119.418 118.700 0.077 0.000 2.571 207 N HA -0.104 4.639 4.740 0.006 0.000 0.189 207 N C 0.673 176.216 175.510 0.055 0.000 1.154 207 N CA 0.705 53.790 53.050 0.059 0.000 0.907 207 N CB 0.201 38.711 38.487 0.037 0.000 0.977 207 N HN 0.219 nan 8.380 nan 0.000 0.449 208 K N -0.109 120.314 120.400 0.038 0.000 2.358 208 K HA 0.320 4.643 4.320 0.006 0.000 0.200 208 K C 1.536 178.167 176.600 0.052 0.000 1.030 208 K CA 0.323 56.632 56.287 0.036 0.000 1.097 208 K CB 0.346 32.843 32.500 -0.004 0.000 0.862 208 K HN 0.214 nan 8.250 nan 0.000 0.534 209 A N 1.664 124.525 122.820 0.068 0.000 1.902 209 A HA -0.175 4.148 4.320 0.006 0.000 0.217 209 A C 2.302 179.919 177.584 0.055 0.000 1.181 209 A CA 1.534 53.617 52.037 0.077 0.000 0.623 209 A CB -0.364 18.721 19.000 0.142 0.000 0.818 209 A HN 0.252 nan 8.150 nan 0.000 0.443 210 R N -0.529 120.020 120.500 0.080 0.000 2.081 210 R HA -0.115 4.229 4.340 0.006 0.000 0.235 210 R C 2.317 178.622 176.300 0.009 0.000 1.131 210 R CA 1.416 57.554 56.100 0.064 0.000 0.960 210 R CB -0.373 30.024 30.300 0.162 0.000 0.856 210 R HN 0.467 nan 8.270 nan 0.000 0.436 211 A N 0.869 123.767 122.820 0.129 0.000 1.898 211 A HA -0.153 4.171 4.320 0.006 0.000 0.216 211 A C 2.003 179.610 177.584 0.039 0.000 1.181 211 A CA 1.079 53.222 52.037 0.177 0.000 0.620 211 A CB -0.531 18.643 19.000 0.289 0.000 0.819 211 A HN 0.369 nan 8.150 nan 0.000 0.442 212 L N 0.212 121.438 121.223 0.006 0.000 2.046 212 L HA -0.141 4.203 4.340 0.006 0.000 0.208 212 L C 2.316 179.138 176.870 -0.080 0.000 1.077 212 L CA 2.623 57.442 54.840 -0.035 0.000 0.747 212 L CB -0.538 41.499 42.059 -0.036 0.000 0.896 212 L HN 0.488 nan 8.230 nan 0.000 0.432 213 K N -1.615 118.714 120.400 -0.118 0.000 2.032 213 K HA -0.243 4.080 4.320 0.006 0.000 0.209 213 K C 2.143 178.561 176.600 -0.304 0.000 1.048 213 K CA 1.728 57.893 56.287 -0.202 0.000 0.927 213 K CB -0.341 32.008 32.500 -0.250 0.000 0.712 213 K HN 0.523 nan 8.250 nan 0.000 0.441 214 H N -0.393 118.442 119.070 -0.393 0.000 2.457 214 H HA -0.018 4.542 4.556 0.006 0.000 0.294 214 H C 1.982 177.163 175.328 -0.245 0.000 1.064 214 H CA 1.167 56.897 56.048 -0.529 0.000 1.330 214 H CB 0.133 29.097 29.762 -1.330 0.000 1.395 214 H HN 0.406 nan 8.280 nan 0.000 0.541 215 A N 0.875 123.670 122.820 -0.041 0.000 1.898 215 A HA -0.092 4.232 4.320 0.006 0.000 0.216 215 A C 2.306 179.875 177.584 -0.024 0.000 1.181 215 A CA 1.155 53.191 52.037 -0.002 0.000 0.620 215 A CB -0.113 18.883 19.000 -0.006 0.000 0.819 215 A HN 0.180 nan 8.150 nan 0.000 0.442 216 I N -1.324 119.215 120.570 -0.052 0.000 3.039 216 I HA 0.039 4.213 4.170 0.006 0.000 0.270 216 I C 1.906 178.026 176.117 0.004 0.000 1.150 216 I CA 0.964 62.249 61.300 -0.024 0.000 1.448 216 I CB -0.968 37.012 38.000 -0.033 0.000 1.197 216 I HN 0.400 nan 8.210 nan 0.000 0.450 217 E N 0.100 120.267 120.200 -0.055 0.000 2.413 217 E HA 0.054 4.408 4.350 0.006 0.000 0.203 217 E C 0.299 176.844 176.600 -0.091 0.000 0.957 217 E CA 0.076 56.435 56.400 -0.068 0.000 0.950 217 E CB 0.798 30.436 29.700 -0.104 0.000 0.957 217 E HN 0.138 nan 8.360 nan 0.000 0.497 218 K N 0.756 121.085 120.400 -0.118 0.000 2.168 218 K HA 0.371 4.695 4.320 0.006 0.000 0.239 218 K C 0.333 176.923 176.600 -0.017 0.000 0.999 218 K CA -0.555 55.672 56.287 -0.100 0.000 0.900 218 K CB 0.926 33.319 32.500 -0.177 0.000 1.111 218 K HN 0.017 nan 8.250 nan 0.000 0.452 219 G N -0.076 108.733 108.800 0.015 0.000 2.594 219 G HA2 0.213 4.177 3.960 0.006 0.000 0.243 219 G HA3 0.213 4.177 3.960 0.006 0.000 0.243 219 G C -0.294 174.651 174.900 0.075 0.000 1.229 219 G CA -0.585 44.539 45.100 0.041 0.000 0.843 219 G HN 0.225 nan 8.290 nan 0.000 0.578 220 V N 2.187 122.144 119.914 0.072 0.000 2.557 220 V HA 0.065 4.189 4.120 0.006 0.000 0.301 220 V C 0.390 176.557 176.094 0.122 0.000 1.026 220 V CA 0.195 62.551 62.300 0.093 0.000 1.137 220 V CB 0.506 32.371 31.823 0.071 0.000 0.917 220 V HN 0.793 nan 8.190 nan 0.000 0.484 221 N N 2.612 121.419 118.700 0.179 0.000 2.537 221 N HA 0.158 4.902 4.740 0.006 0.000 0.281 221 N C 0.460 176.154 175.510 0.307 0.000 1.097 221 N CA -0.502 52.699 53.050 0.251 0.000 0.964 221 N CB 1.370 40.050 38.487 0.321 0.000 1.588 221 N HN 0.841 nan 8.380 nan 0.000 0.511 222 H N 2.336 121.461 119.070 0.092 0.000 2.521 222 H HA 0.059 4.618 4.556 0.006 0.000 0.286 222 H C 0.784 176.112 175.328 -0.000 0.000 1.034 222 H CA 0.596 56.673 56.048 0.048 0.000 1.278 222 H CB 0.356 30.133 29.762 0.026 0.000 1.386 222 H HN 0.299 nan 8.280 nan 0.000 0.567 223 M N 0.023 119.590 119.600 -0.055 0.000 2.492 223 M HA -0.003 4.481 4.480 0.006 0.000 0.262 223 M C -0.469 175.483 176.300 -0.581 0.000 1.090 223 M CA 0.484 55.560 55.300 -0.373 0.000 1.110 223 M CB -0.602 31.807 32.600 -0.318 0.000 1.407 223 M HN 0.444 nan 8.290 nan 0.000 0.470 224 W N 0.713 121.986 121.300 -0.045 0.000 2.433 224 W HA 0.299 4.963 4.660 0.006 0.000 0.288 224 W C 1.332 177.855 176.519 0.008 0.000 0.986 224 W CA -0.498 56.826 57.345 -0.034 0.000 1.680 224 W CB -0.318 29.121 29.460 -0.035 0.000 1.615 224 W HN 0.152 nan 8.180 nan 0.000 0.416 225 T N -2.176 112.451 114.554 0.121 0.000 2.929 225 T HA -0.257 4.096 4.350 0.006 0.000 0.271 225 T C 1.672 176.426 174.700 0.090 0.000 1.085 225 T CA 1.104 63.260 62.100 0.093 0.000 1.125 225 T CB 0.038 68.935 68.868 0.048 0.000 0.874 225 T HN 0.247 nan 8.240 nan 0.000 0.494 226 I N 2.959 123.588 120.570 0.099 0.000 2.493 226 I HA -0.094 4.080 4.170 0.006 0.000 0.254 226 I C 2.429 178.588 176.117 0.070 0.000 1.160 226 I CA 0.999 62.335 61.300 0.059 0.000 1.445 226 I CB -0.513 37.514 38.000 0.045 0.000 1.086 226 I HN 0.455 nan 8.210 nan 0.000 0.433 227 S N 0.622 116.394 115.700 0.121 0.000 2.465 227 S HA -0.111 4.363 4.470 0.006 0.000 0.241 227 S C 2.175 176.826 174.600 0.084 0.000 1.000 227 S CA 0.755 59.018 58.200 0.105 0.000 0.964 227 S CB -0.955 62.334 63.200 0.148 0.000 0.763 227 S HN 0.494 nan 8.310 nan 0.000 0.512 228 A N 2.067 124.936 122.820 0.082 0.000 2.019 228 A HA 0.169 4.493 4.320 0.006 0.000 0.219 228 A C 2.159 179.785 177.584 0.070 0.000 1.164 228 A CA 1.100 53.181 52.037 0.073 0.000 0.644 228 A CB -0.812 18.227 19.000 0.065 0.000 0.805 228 A HN 0.584 nan 8.150 nan 0.000 0.449 229 L N -0.670 120.583 121.223 0.049 0.000 2.263 229 L HA -0.274 4.069 4.340 0.006 0.000 0.216 229 L C 2.563 179.485 176.870 0.087 0.000 1.111 229 L CA 1.246 56.116 54.840 0.049 0.000 0.773 229 L CB -0.627 41.426 42.059 -0.010 0.000 0.906 229 L HN 0.536 nan 8.230 nan 0.000 0.439 230 Q N -0.156 119.688 119.800 0.073 0.000 2.291 230 Q HA -0.141 4.202 4.340 0.006 0.000 0.206 230 Q C 1.999 178.051 176.000 0.086 0.000 0.976 230 Q CA 1.008 56.857 55.803 0.077 0.000 0.875 230 Q CB -0.006 28.771 28.738 0.065 0.000 0.927 230 Q HN 0.574 nan 8.270 nan 0.000 0.450 231 L N -0.753 120.525 121.223 0.092 0.000 2.567 231 L HA 0.081 4.425 4.340 0.006 0.000 0.225 231 L C 1.123 178.045 176.870 0.087 0.000 1.119 231 L CA -0.182 54.704 54.840 0.076 0.000 0.871 231 L CB -0.046 42.050 42.059 0.061 0.000 1.036 231 L HN 0.243 nan 8.230 nan 0.000 0.459 232 H N 1.363 120.452 119.070 0.032 0.000 2.629 232 H HA 0.088 4.647 4.556 0.006 0.000 0.357 232 H C 0.899 176.252 175.328 0.041 0.000 1.121 232 H CA 0.770 56.838 56.048 0.034 0.000 1.406 232 H CB 1.501 31.282 29.762 0.031 0.000 1.456 232 H HN 0.009 nan 8.280 nan 0.000 0.579 233 K N 3.271 123.535 120.400 -0.227 0.000 2.366 233 K HA -0.086 4.238 4.320 0.006 0.000 0.198 233 K C 0.803 177.482 176.600 0.133 0.000 1.044 233 K CA 1.243 57.507 56.287 -0.038 0.000 0.973 233 K CB 0.039 32.475 32.500 -0.108 0.000 0.767 233 K HN 0.660 nan 8.250 nan 0.000 0.475 234 N N -0.422 118.510 118.700 0.386 0.000 2.732 234 N HA 0.403 5.146 4.740 0.006 0.000 0.235 234 N C -1.760 173.919 175.510 0.282 0.000 1.466 234 N CA 0.109 53.344 53.050 0.308 0.000 0.751 234 N CB 0.835 39.474 38.487 0.253 0.000 1.317 234 N HN 0.385 nan 8.380 nan 0.000 0.525 235 A N 2.158 125.080 122.820 0.170 0.000 2.342 235 A HA 0.838 5.161 4.320 0.006 0.000 0.323 235 A C -0.701 176.880 177.584 -0.006 0.000 1.125 235 A CA -0.480 51.569 52.037 0.019 0.000 0.785 235 A CB 0.720 19.716 19.000 -0.007 0.000 1.221 235 A HN 0.418 nan 8.150 nan 0.000 0.463 236 I N 2.489 123.030 120.570 -0.049 0.000 2.533 236 I HA 0.426 4.600 4.170 0.006 0.000 0.290 236 I C -0.965 175.066 176.117 -0.144 0.000 1.056 236 I CA -0.337 60.906 61.300 -0.096 0.000 1.057 236 I CB 2.071 40.024 38.000 -0.078 0.000 1.240 236 I HN 0.503 nan 8.210 nan 0.000 0.423 237 I N 6.145 126.584 120.570 -0.218 0.000 2.433 237 I HA 0.423 4.597 4.170 0.006 0.000 0.292 237 I C -0.682 175.254 176.117 -0.301 0.000 1.001 237 I CA -0.936 60.231 61.300 -0.222 0.000 1.119 237 I CB 2.348 40.212 38.000 -0.227 0.000 1.289 237 I HN 0.223 nan 8.210 nan 0.000 0.438 238 V N 5.888 125.644 119.914 -0.263 0.000 2.384 238 V HA 0.595 4.718 4.120 0.006 0.000 0.287 238 V C -0.515 175.449 176.094 -0.217 0.000 1.020 238 V CA 0.083 62.179 62.300 -0.340 0.000 0.850 238 V CB 1.807 33.402 31.823 -0.379 0.000 0.987 238 V HN 0.778 nan 8.190 nan 0.000 0.436 239 S N 4.609 120.178 115.700 -0.219 0.000 2.526 239 S HA 0.566 5.039 4.470 0.006 0.000 0.293 239 S C -0.862 173.670 174.600 -0.113 0.000 1.092 239 S CA -0.781 57.335 58.200 -0.139 0.000 0.980 239 S CB 1.502 64.623 63.200 -0.132 0.000 1.048 239 S HN 1.021 nan 8.310 nan 0.000 0.483 240 D N 2.562 122.920 120.400 -0.069 0.000 2.398 240 D HA 0.184 4.828 4.640 0.006 0.000 0.247 240 D C 1.007 177.276 176.300 -0.050 0.000 1.227 240 D CA -0.493 53.474 54.000 -0.055 0.000 0.980 240 D CB 0.505 41.288 40.800 -0.029 0.000 1.106 240 D HN 0.586 nan 8.370 nan 0.000 0.493 241 K N -0.210 120.171 120.400 -0.032 0.000 2.097 241 K HA -0.163 4.161 4.320 0.006 0.000 0.206 241 K C 1.355 177.985 176.600 0.050 0.000 1.049 241 K CA 0.897 57.200 56.287 0.027 0.000 0.933 241 K CB -0.060 32.476 32.500 0.060 0.000 0.717 241 K HN 0.253 nan 8.250 nan 0.000 0.442 242 N N 0.863 119.475 118.700 -0.147 0.000 2.223 242 N HA -0.131 4.613 4.740 0.006 0.000 0.185 242 N C 1.443 176.775 175.510 -0.297 0.000 1.016 242 N CA 1.325 54.060 53.050 -0.525 0.000 0.863 242 N CB -0.312 37.634 38.487 -0.902 0.000 0.983 242 N HN 0.315 nan 8.380 nan 0.000 0.429 243 A N -0.004 122.740 122.820 -0.128 0.000 2.168 243 A HA -0.044 4.279 4.320 0.006 0.000 0.215 243 A C 1.939 179.551 177.584 0.048 0.000 1.152 243 A CA 1.516 53.531 52.037 -0.037 0.000 0.716 243 A CB -0.672 18.300 19.000 -0.048 0.000 0.794 243 A HN 0.444 nan 8.150 nan 0.000 0.465 244 T N -4.768 109.851 114.554 0.108 0.000 3.107 244 T HA 0.074 4.428 4.350 0.006 0.000 0.249 244 T C 1.314 176.135 174.700 0.201 0.000 1.096 244 T CA 0.217 62.387 62.100 0.117 0.000 1.012 244 T CB -0.762 68.150 68.868 0.074 0.000 0.977 244 T HN 0.505 nan 8.240 nan 0.000 0.527 245 Y N 1.727 122.055 120.300 0.047 0.000 2.483 245 Y HA -0.024 4.528 4.550 0.003 0.000 0.291 245 Y C 2.489 178.404 175.900 0.026 0.000 1.143 245 Y CA 0.612 58.753 58.100 0.068 0.000 1.289 245 Y CB 0.069 38.624 38.460 0.158 0.000 0.983 245 Y HN 0.350 nan 8.280 nan 0.000 0.556 246 E N -0.070 120.213 120.200 0.139 0.000 2.472 246 E HA 0.099 4.452 4.350 0.006 0.000 0.196 246 E C 0.248 176.837 176.600 -0.018 0.000 1.033 246 E CA 0.090 56.514 56.400 0.039 0.000 0.886 246 E CB 0.393 30.102 29.700 0.014 0.000 0.944 246 E HN 0.409 nan 8.360 nan 0.000 0.492 247 L N 1.474 122.694 121.223 -0.005 0.000 2.453 247 L HA 0.149 4.492 4.340 0.006 0.000 0.261 247 L C 0.781 177.634 176.870 -0.027 0.000 1.179 247 L CA -0.117 54.711 54.840 -0.020 0.000 0.813 247 L CB 0.416 42.480 42.059 0.009 0.000 1.110 247 L HN -0.254 nan 8.230 nan 0.000 0.466 248 K N 0.378 120.762 120.400 -0.027 0.000 2.295 248 K HA 0.071 4.395 4.320 0.006 0.000 0.270 248 K C 0.971 177.559 176.600 -0.020 0.000 1.011 248 K CA -0.462 55.805 56.287 -0.034 0.000 0.953 248 K CB 1.402 33.877 32.500 -0.041 0.000 0.956 248 K HN 0.334 nan 8.250 nan 0.000 0.477 249 V N 2.671 122.565 119.914 -0.033 0.000 2.282 249 V HA -0.275 3.849 4.120 0.006 0.000 0.249 249 V C 2.135 178.227 176.094 -0.004 0.000 1.057 249 V CA 2.533 64.817 62.300 -0.027 0.000 1.032 249 V CB -0.751 31.049 31.823 -0.038 0.000 0.645 249 V HN 1.138 nan 8.190 nan 0.000 0.447 250 G N -1.097 107.694 108.800 -0.014 0.000 2.432 250 G HA2 -0.238 3.725 3.960 0.006 0.000 0.219 250 G HA3 -0.238 3.725 3.960 0.006 0.000 0.219 250 G C 1.652 176.560 174.900 0.014 0.000 1.135 250 G CA 1.495 46.589 45.100 -0.011 0.000 0.767 250 G HN 0.499 nan 8.290 nan 0.000 0.550 251 T N 0.782 115.351 114.554 0.025 0.000 2.708 251 T HA -0.104 4.249 4.350 0.006 0.000 0.266 251 T C 2.529 177.375 174.700 0.244 0.000 1.037 251 T CA 1.193 63.359 62.100 0.110 0.000 1.146 251 T CB -0.322 68.621 68.868 0.125 0.000 0.865 251 T HN 0.054 nan 8.240 nan 0.000 0.435 252 V N 1.747 121.758 119.914 0.161 0.000 2.295 252 V HA -0.143 3.981 4.120 0.006 0.000 0.246 252 V C 2.723 178.889 176.094 0.121 0.000 1.049 252 V CA 1.592 63.979 62.300 0.146 0.000 1.024 252 V CB -0.505 31.355 31.823 0.062 0.000 0.648 252 V HN 0.410 nan 8.190 nan 0.000 0.447 253 E N -0.773 119.475 120.200 0.080 0.000 2.110 253 E HA -0.229 4.125 4.350 0.006 0.000 0.193 253 E C 1.998 178.632 176.600 0.057 0.000 0.988 253 E CA 1.518 57.949 56.400 0.052 0.000 0.804 253 E CB -0.421 29.299 29.700 0.033 0.000 0.745 253 E HN 0.780 nan 8.360 nan 0.000 0.458 254 Y N 0.387 120.632 120.300 -0.092 0.000 2.145 254 Y HA -0.218 4.335 4.550 0.005 0.000 0.286 254 Y C 2.020 177.780 175.900 -0.234 0.000 1.145 254 Y CA 1.524 59.497 58.100 -0.211 0.000 1.148 254 Y CB -0.476 37.771 38.460 -0.355 0.000 0.981 254 Y HN -0.097 nan 8.280 nan 0.000 0.507 255 F N 0.441 120.380 119.950 -0.018 0.000 2.325 255 F HA -0.139 4.391 4.527 0.005 0.000 0.299 255 F C 2.087 177.812 175.800 -0.125 0.000 1.090 255 F CA 1.163 59.091 58.000 -0.121 0.000 1.392 255 F CB -0.698 38.287 39.000 -0.026 0.000 1.053 255 F HN 0.099 nan 8.300 nan 0.000 0.521 256 N N 0.332 119.074 118.700 0.071 0.000 2.142 256 N HA -0.195 4.549 4.740 0.006 0.000 0.186 256 N C 1.607 177.103 175.510 -0.024 0.000 1.023 256 N CA 1.587 54.644 53.050 0.011 0.000 0.852 256 N CB -0.646 37.846 38.487 0.008 0.000 0.998 256 N HN 0.326 nan 8.380 nan 0.000 0.424 257 D N 0.417 120.779 120.400 -0.064 0.000 2.117 257 D HA -0.024 4.620 4.640 0.006 0.000 0.197 257 D C 1.956 178.194 176.300 -0.102 0.000 0.987 257 D CA 0.671 54.623 54.000 -0.081 0.000 0.829 257 D CB -0.071 40.668 40.800 -0.102 0.000 0.961 257 D HN 0.182 nan 8.370 nan 0.000 0.460 258 I N 0.646 121.107 120.570 -0.182 0.000 2.151 258 I HA -0.252 3.921 4.170 0.006 0.000 0.243 258 I C 2.300 178.407 176.117 -0.017 0.000 1.080 258 I CA 1.121 62.339 61.300 -0.137 0.000 1.339 258 I CB -0.277 37.621 38.000 -0.169 0.000 1.039 258 I HN 0.093 nan 8.210 nan 0.000 0.409 259 E N 0.686 120.892 120.200 0.010 0.000 2.077 259 E HA -0.190 4.163 4.350 0.006 0.000 0.193 259 E C 2.302 178.957 176.600 0.091 0.000 0.989 259 E CA 1.155 57.586 56.400 0.051 0.000 0.800 259 E CB -0.296 29.415 29.700 0.017 0.000 0.746 259 E HN 0.505 nan 8.360 nan 0.000 0.452 260 R N 0.652 121.189 120.500 0.063 0.000 2.073 260 R HA -0.058 4.285 4.340 0.006 0.000 0.234 260 R C 2.291 178.674 176.300 0.137 0.000 1.134 260 R CA 1.000 57.166 56.100 0.110 0.000 0.952 260 R CB -0.071 30.265 30.300 0.061 0.000 0.850 260 R HN 0.017 nan 8.270 nan 0.000 0.433 261 K N 0.355 120.794 120.400 0.065 0.000 2.155 261 K HA -0.099 4.224 4.320 0.006 0.000 0.203 261 K C 1.662 178.295 176.600 0.054 0.000 1.052 261 K CA 0.993 57.305 56.287 0.042 0.000 0.948 261 K CB -0.340 32.159 32.500 -0.001 0.000 0.728 261 K HN 0.107 nan 8.250 nan 0.000 0.448 262 N N 0.928 119.677 118.700 0.081 0.000 2.084 262 N HA -0.169 4.575 4.740 0.006 0.000 0.190 262 N C 1.612 177.206 175.510 0.139 0.000 1.030 262 N CA 0.977 54.087 53.050 0.099 0.000 0.849 262 N CB -0.263 38.295 38.487 0.118 0.000 1.012 262 N HN 0.085 nan 8.380 nan 0.000 0.423 263 F N 1.123 121.095 119.950 0.036 0.000 2.134 263 F HA 0.045 4.576 4.527 0.007 0.000 0.299 263 F C 1.177 176.992 175.800 0.025 0.000 1.097 263 F CA 1.242 59.265 58.000 0.038 0.000 1.264 263 F CB -0.279 38.746 39.000 0.042 0.000 1.001 263 F HN 0.108 nan 8.300 nan 0.000 0.479 264 N N 1.274 119.930 118.700 -0.073 0.000 2.346 264 N HA -0.028 4.716 4.740 0.006 0.000 0.225 264 N C 0.410 175.859 175.510 -0.103 0.000 1.144 264 N CA 0.438 53.392 53.050 -0.160 0.000 0.837 264 N CB -0.494 37.984 38.487 -0.015 0.000 1.069 264 N HN 0.521 nan 8.380 nan 0.000 0.487 265 N N 0.423 119.069 118.700 -0.090 0.000 2.280 265 N HA -0.053 4.690 4.740 0.006 0.000 0.192 265 N C -0.270 175.209 175.510 -0.053 0.000 1.109 265 N CA 0.162 53.183 53.050 -0.048 0.000 0.855 265 N CB 0.161 38.638 38.487 -0.016 0.000 0.974 265 N HN -0.118 nan 8.380 nan 0.000 0.482 266 D N -0.198 120.152 120.400 -0.084 0.000 2.981 266 D HA -0.154 4.489 4.640 0.006 0.000 0.223 266 D C -0.869 175.403 176.300 -0.046 0.000 1.151 266 D CA 0.594 54.552 54.000 -0.069 0.000 0.827 266 D CB -1.408 39.360 40.800 -0.053 0.000 1.101 266 D HN 0.407 nan 8.370 nan 0.000 0.426 267 L N -1.274 119.925 121.223 -0.041 0.000 2.401 267 L HA 0.799 5.143 4.340 0.006 0.000 0.266 267 L C 0.448 177.310 176.870 -0.014 0.000 0.991 267 L CA -0.384 54.444 54.840 -0.019 0.000 0.818 267 L CB 2.168 44.225 42.059 -0.003 0.000 1.321 267 L HN 0.098 nan 8.230 nan 0.000 0.413 268 K N 0.000 120.397 120.400 -0.005 0.000 2.780 268 K HA 0.000 4.324 4.320 0.006 0.000 0.191 268 K CA 0.000 56.289 56.287 0.004 0.000 0.838 268 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 268 K HN 0.000 nan 8.250 nan 0.000 0.543